# Copyright The Royal Society of Chemistry, 1999 # CCDC Number: 186/1263 data_mg15 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C30 H52 Mg3 N6 O39' _chemical_formula_weight 1193.71 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' 'O' 'O' 0.0106 0.0060 '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' 'Mg' 'Mg' 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P21/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 14.4935(6) _cell_length_b 14.1996(3) _cell_length_c 25.7653(10) _cell_angle_alpha 90.00 _cell_angle_beta 96.525(2) _cell_angle_gamma 90.00 _cell_volume 5268.2(3) _cell_formula_units_Z 4 _cell_measurement_temperature 100(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description plate _exptl_crystal_colour colourless _exptl_crystal_size_max 0.80 _exptl_crystal_size_mid 0.60 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.505 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2488 _exptl_absorpt_coefficient_mu 0.171 _exptl_absorpt_correction_type Scalepack _exptl_absorpt_correction_T_min 0.8751 _exptl_absorpt_correction_T_max 0.9831 _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 100(2) _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type KappaCCD _diffrn_measurement_method '2o phi frames' _diffrn_detector_area_resol_mean ? _diffrn_standards_number n/a _diffrn_standards_interval_count n/a _diffrn_standards_interval_time n/a _diffrn_standards_decay_% 0 _diffrn_reflns_number 43962 _diffrn_reflns_av_R_equivalents 0.090 _diffrn_reflns_av_sigmaI/netI 0.0606 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_l_min -30 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 3.20 _diffrn_reflns_theta_max 25.00 _reflns_number_total 9210 _reflns_number_gt 6153 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement Denzo-smn _computing_data_reduction Denzo-smn _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'RES2INS (Barbour, 1997)' _computing_publication_material ? _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^)+(0.0456P)^2^+48.3622P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0072(6) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 9210 _refine_ls_number_parameters 842 _refine_ls_number_restraints 198 _refine_ls_R_factor_all 0.1514 _refine_ls_R_factor_gt 0.1117 _refine_ls_wR_factor_ref 0.2689 _refine_ls_wR_factor_gt 0.2472 _refine_ls_goodness_of_fit_ref 1.116 _refine_ls_restrained_S_all 1.113 _refine_ls_shift/su_max 0.090 _refine_ls_shift/su_mean 0.015 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 Mg1 Mg 0.00487(14) 0.00151(14) 0.34041(8) 0.0213(5) Uani 1 1 d . . . Mg2 Mg -0.50669(14) 0.00114(15) 0.32514(8) 0.0218(5) Uani 1 1 d . . . Mg3 Mg 0.5000 0.5000 0.5000 0.0226(7) Uani 1 2 d S . . Mg4 Mg 0.0000 0.0000 0.0000 0.0207(6) Uani 1 2 d S . . O1 O -0.0562(3) 0.1191(3) 0.31047(17) 0.0297(11) Uani 1 1 d . . . H12 H -0.0565 0.1820 0.3270 0.036 Uiso 1 1 d R . . H11 H -0.0915 0.1170 0.2736 0.036 Uiso 1 1 d R . . O2 O 0.0665(3) -0.1186(3) 0.36917(18) 0.0315(11) Uani 1 1 d . . . H22 H 0.0617 -0.1602 0.3459 0.038 Uiso 1 1 d R . . H21 H 0.0967 -0.1094 0.4019 0.038 Uiso 1 1 d R . . O3 O -0.5749(3) 0.1169(3) 0.29638(16) 0.0288(11) Uani 1 1 d . . . H31 H -0.5892 0.1708 0.3182 0.035 Uiso 1 1 d R . . H32 H -0.5925 0.1324 0.2665 0.035 Uiso 1 1 d R . . O4 O -0.4379(3) -0.1129(3) 0.35604(17) 0.0327(11) Uani 1 1 d . . . H42 H -0.4233 -0.1743 0.3419 0.039 Uiso 1 1 d R . . H41 H -0.4097 -0.1144 0.3913 0.039 Uiso 1 1 d R . . O5 O 0.4398(3) 0.3809(3) 0.46968(16) 0.0256(10) Uani 1 1 d . . . H52 H 0.3649 0.3478 0.4624 0.031 Uiso 1 1 d R . . H51 H 0.4260 0.3309 0.4856 0.031 Uiso 1 1 d R . . O6 O 0.0703(3) -0.1124(3) 0.03015(17) 0.0282(10) Uani 1 1 d . . . H61 H 0.1107 -0.1030 0.0509 0.034 Uiso 1 1 d R . . H62 H 0.0922 -0.1677 0.0193 0.034 Uiso 1 1 d R . . O7 O -0.1086(4) 0.2395(4) 0.5299(2) 0.0438(13) Uani 1 1 d . . . O8 O -0.2172(4) 0.2107(4) 0.4689(2) 0.0460(14) Uani 1 1 d . . . O9 O -0.1925(5) 0.1160(4) 0.5362(2) 0.0559(17) Uani 1 1 d . . . O10 O 0.2841(3) 0.3012(3) 0.30920(18) 0.0317(11) Uani 1 1 d . . . O11 O 0.3242(3) 0.3866(3) 0.37691(17) 0.0299(11) Uani 1 1 d . . . O12 O 0.3988(3) 0.2581(3) 0.36584(16) 0.0303(11) Uani 1 1 d . . . O13 O 0.1568(3) 0.6078(3) 0.28550(19) 0.0338(11) Uani 1 1 d . . . O14 O 0.0858(4) 0.7388(4) 0.3008(2) 0.0438(13) Uani 1 1 d . . . O15 O 0.2133(4) 0.7019(4) 0.3484(2) 0.0472(14) Uani 1 1 d . . . O16 O 0.4036(3) 0.2234(3) 0.19902(16) 0.0288(11) Uani 1 1 d . . . O17 O 0.2979(4) 0.1158(4) 0.1940(2) 0.0432(13) Uani 1 1 d . . . O18 O 0.2879(3) 0.2262(3) 0.13639(18) 0.0304(11) Uani 1 1 d . . . O19 O 0.0776(4) 0.7834(4) 0.1360(2) 0.0552(16) Uani 1 1 d . . . O20 O 0.2072(4) 0.7780(4) 0.18614(19) 0.0388(12) Uani 1 1 d . . . O21 O 0.1780(5) 0.8926(4) 0.1293(2) 0.0587(17) Uani 1 1 d . . . O22 O 0.3405(3) 0.3955(3) 0.04597(17) 0.0326(11) Uani 1 1 d . . . O23 O 0.4272(3) 0.2762(3) 0.03233(16) 0.0251(10) Uani 1 1 d . . . O24 O 0.2919(3) 0.2920(3) -0.01131(18) 0.0312(11) Uani 1 1 d . . . N1 N -0.1741(4) 0.1883(4) 0.5107(2) 0.0319(14) Uani 1 1 d . . . N2 N 0.3352(4) 0.3143(4) 0.35053(18) 0.0200(11) Uani 1 1 d . . . N3 N 0.1535(4) 0.6826(4) 0.3116(2) 0.0317(13) Uani 1 1 d . . . N4 N 0.3285(4) 0.1887(4) 0.1766(2) 0.0234(12) Uani 1 1 d . . . N5 N 0.1572(5) 0.8181(4) 0.1514(2) 0.0351(14) Uani 1 1 d . . . N6 N 0.3532(3) 0.3198(4) 0.02229(18) 0.0184(11) Uani 1 1 d . . . O1A O 0.1311(3) 0.0302(3) 0.29728(16) 0.0206(9) Uani 1 1 d . . . O2A O 0.0964(3) 0.0991(3) 0.38692(17) 0.0223(10) Uani 1 1 d . . . O3A O -0.0483(3) 0.0157(3) 0.41418(18) 0.0264(10) Uani 1 1 d . . . O4A O -0.1318(3) -0.0672(3) 0.32922(17) 0.0237(10) Uani 1 1 d . . . O5A O -0.0129(3) -0.0635(3) 0.26443(18) 0.0253(10) Uani 1 1 d . . . C1A C 0.1792(4) 0.1141(5) 0.3148(3) 0.0265(14) Uani 1 1 d . . . H1A2 H 0.1431 0.1706 0.3026 0.032 Uiso 1 1 calc R . . H1A1 H 0.2408 0.1170 0.3016 0.032 Uiso 1 1 calc R . . C2A C 0.1899(4) 0.1082(5) 0.3742(3) 0.0267(14) Uani 1 1 d . . . H2A2 H 0.2277 0.0528 0.3866 0.032 Uiso 1 1 calc R . . H2A1 H 0.2195 0.1658 0.3900 0.032 Uiso 1 1 calc R . . C3A C 0.0875(4) 0.0979(4) 0.4417(2) 0.0215(13) Uani 1 1 d . . . H3A2 H 0.1157 0.1552 0.4587 0.026 Uiso 1 1 calc R . . H3A1 H 0.1191 0.0420 0.4584 0.026 Uiso 1 1 calc R . . C4A C -0.0130(4) 0.0946(5) 0.4468(3) 0.0268(14) Uani 1 1 d . . . H4A2 H -0.0238 0.0842 0.4836 0.032 Uiso 1 1 calc R . . H4A1 H -0.0436 0.1541 0.4344 0.032 Uiso 1 1 calc R . . C5A C -0.1504(4) 0.0037(5) 0.4092(3) 0.0285(15) Uani 1 1 d . . . H5A2 H -0.1719 -0.0035 0.4441 0.034 Uiso 1 1 calc R . . H5A1 H -0.1816 0.0591 0.3918 0.034 Uiso 1 1 calc R . . C6A C -0.1716(5) -0.0823(5) 0.3775(2) 0.0285(15) Uani 1 1 d . . . H6A2 H -0.1438 -0.1385 0.3960 0.034 Uiso 1 1 calc R . . H6A1 H -0.2396 -0.0917 0.3706 0.034 Uiso 1 1 calc R . . C7A C -0.1340(5) -0.1495(5) 0.2968(3) 0.0294(15) Uani 1 1 d . . . H7A2 H -0.1982 -0.1736 0.2894 0.035 Uiso 1 1 calc R . . H7A1 H -0.0943 -0.1998 0.3140 0.035 Uiso 1 1 calc R . . C8A C -0.0971(4) -0.1174(4) 0.2470(2) 0.0198(13) Uani 1 1 d . . . H8A2 H -0.0822 -0.1722 0.2256 0.024 Uiso 1 1 calc R . . H8A1 H -0.1432 -0.0775 0.2259 0.024 Uiso 1 1 calc R . . C9A C 0.0550(4) -0.0598(4) 0.2297(2) 0.0241(14) Uani 1 1 d U . . H9A2 H 0.0255 -0.0605 0.1931 0.029 Uiso 1 1 calc R . . H9A1 H 0.0973 -0.1146 0.2351 0.029 Uiso 1 1 calc R . . C10A C 0.1083(4) 0.0317(5) 0.2414(2) 0.0250(14) Uani 1 1 d . . . H10B H 0.1652 0.0333 0.2235 0.030 Uiso 1 1 calc R . . H10A H 0.0693 0.0870 0.2303 0.030 Uiso 1 1 calc R . . O1B O -0.3688(3) 0.0785(3) 0.33201(14) 0.0191(9) Uani 1 1 d . . . O2B O -0.4826(3) 0.0705(3) 0.39916(13) 0.0169(9) Uani 1 1 d . . . O3B O -0.6229(3) -0.0335(3) 0.36911(14) 0.0177(9) Uani 1 1 d . . . O4B O -0.5881(3) -0.1008(3) 0.27896(14) 0.0211(10) Uani 1 1 d . . . O5B O -0.4489(3) -0.0081(3) 0.24923(13) 0.0161(9) Uani 1 1 d . . . C1B C -0.3698(4) 0.1601(4) 0.3647(2) 0.0211(13) Uani 1 1 d . . . H1B2 H -0.4094 0.2099 0.3468 0.025 Uiso 1 1 calc R . . H1B1 H -0.3061 0.1853 0.3730 0.025 Uiso 1 1 calc R . . C2B C -0.4077(4) 0.1295(4) 0.4130(2) 0.0234(14) Uani 1 1 d . . . H2B2 H -0.3594 0.0957 0.4360 0.028 Uiso 1 1 calc R . . H2B1 H -0.4278 0.1849 0.4320 0.028 Uiso 1 1 calc R . . C3B C -0.5525(4) 0.0617(4) 0.4359(2) 0.0175(12) Uani 1 1 d U . . H3B2 H -0.5227 0.0643 0.4724 0.021 Uiso 1 1 calc R . . H3B1 H -0.5986 0.1133 0.4305 0.021 Uiso 1 1 calc R . . C4B C -0.5970(4) -0.0292(5) 0.4250(2) 0.0190(13) Uani 1 1 d . . . H4B2 H -0.5535 -0.0809 0.4364 0.023 Uiso 1 1 calc R . . H4B1 H -0.6526 -0.0351 0.4438 0.023 Uiso 1 1 calc R . . C5B C -0.6721(5) -0.1180(5) 0.3514(2) 0.0265(15) Uani 1 1 d . . . H5B2 H -0.7346 -0.1189 0.3634 0.032 Uiso 1 1 calc R . . H5B1 H -0.6376 -0.1745 0.3652 0.032 Uiso 1 1 calc R . . C6B C -0.6797(4) -0.1166(5) 0.2933(2) 0.0225(14) Uani 1 1 d . . . H6B2 H -0.7045 -0.1774 0.2789 0.027 Uiso 1 1 calc R . . H6B1 H -0.7221 -0.0657 0.2794 0.027 Uiso 1 1 calc R . . C7B C -0.5840(5) -0.0960(5) 0.2221(2) 0.0277(15) Uani 1 1 d . . . H7B2 H -0.6171 -0.0398 0.2068 0.033 Uiso 1 1 calc R . . H7B1 H -0.6111 -0.1532 0.2044 0.033 Uiso 1 1 calc R . . C8B C -0.4831(4) -0.0897(4) 0.2185(2) 0.0193(13) Uani 1 1 d . . . H8B2 H -0.4514 -0.1476 0.2325 0.023 Uiso 1 1 calc R . . H8B1 H -0.4713 -0.0819 0.1816 0.023 Uiso 1 1 calc R . . C9B C -0.3539(4) 0.0074(5) 0.2511(2) 0.0214(13) Uani 1 1 d U . . H9B2 H -0.3355 0.0146 0.2155 0.026 Uiso 1 1 calc R . . H9B1 H -0.3185 -0.0455 0.2686 0.026 Uiso 1 1 calc R . . C10B C -0.3363(5) 0.0968(5) 0.2818(2) 0.0288(16) Uani 1 1 d . . . H10D H -0.2693 0.1123 0.2861 0.035 Uiso 1 1 calc R . . H10C H -0.3710 0.1499 0.2639 0.035 Uiso 1 1 calc R . . O1C O 0.6217(6) 0.4724(6) 0.4635(3) 0.0219(18) Uani 0.50 1 d PU . 1 O2C O 0.4747(6) 0.5662(6) 0.4308(3) 0.0206(18) Uani 0.50 1 d PU . 1 O3C O 0.3580(6) 0.5689(6) 0.4950(3) 0.0239(19) Uani 0.50 1 d PU . 1 O4C O 0.5605(6) 0.5145(6) 0.4193(3) 0.0142(16) Uani 0.50 1 d PU . 2 O5C O 0.4150(6) 0.5976(6) 0.4464(3) 0.0175(17) Uani 0.50 1 d PU . 2 C1C C 0.6012(10) 0.4781(9) 0.4076(4) 0.018(3) Uani 0.50 1 d PU . 1 C2C C 0.5473(11) 0.5661(13) 0.3952(7) 0.020(4) Uani 0.50 1 d PU . 1 C3C C 0.3986(12) 0.6234(12) 0.4120(7) 0.039(4) Uani 0.50 1 d PU . 1 C4C C 0.3199(10) 0.6118(11) 0.4596(5) 0.026(3) Uani 0.50 1 d PU . 1 C5C C 0.3201(10) 0.5849(11) 0.5434(6) 0.030(3) Uani 0.50 1 d PU . 1 C6C C 0.6568(10) 0.5050(10) 0.4229(5) 0.030(3) Uani 0.50 1 d PU . 2 C7C C 0.5261(12) 0.5943(13) 0.3882(6) 0.026(4) Uani 0.50 1 d PU . 2 C8C C 0.4224(10) 0.5953(11) 0.3908(6) 0.031(3) Uani 0.50 1 d PU . 2 C9C C 0.3566(10) 0.6499(10) 0.4615(5) 0.025(3) Uani 0.50 1 d PU . 2 C10C C 0.3252(10) 0.6105(11) 0.5174(6) 0.028(3) Uani 0.50 1 d PU . 2 O1D O -0.1281(6) -0.0324(7) 0.0435(3) 0.026(2) Uani 0.50 1 d PU . 1 O2D O 0.0129(6) 0.0675(7) 0.0735(4) 0.030(2) Uani 0.50 1 d PU . 1 O3D O 0.1269(6) 0.0845(7) 0.0054(4) 0.029(2) Uani 0.50 1 d PU . 1 O4D O -0.0461(6) 0.0113(7) 0.0758(4) 0.029(2) Uani 0.50 1 d PU . 2 O5D O 0.0910(6) 0.1031(6) 0.0458(3) 0.0237(19) Uani 0.50 1 d PU . 2 C1D C -0.1067(11) -0.0304(10) 0.0999(6) 0.029(3) Uani 0.50 1 d PU . 1 C2D C -0.0550(11) 0.0639(11) 0.1094(6) 0.028(4) Uani 0.50 1 d PU . 1 C3D C 0.0945(12) 0.1297(12) 0.0901(7) 0.025(4) Uani 0.50 1 d PU . 1 C4D C 0.1240(11) 0.1667(12) 0.0380(6) 0.038(3) Uani 0.50 1 d PU . 1 C5D C 0.1583(13) 0.1096(14) -0.0440(8) 0.036(5) Uani 0.50 1 d PU . 1 C6D C -0.1445(11) -0.0184(12) 0.0775(7) 0.037(4) Uani 0.50 1 d PU . 2 C7D C -0.0209(12) 0.0919(12) 0.1054(6) 0.028(3) Uani 0.50 1 d PU . 2 C8D C 0.0830(11) 0.1035(11) 0.1008(6) 0.016(3) Uani 0.50 1 d PU . 2 C9D C 0.1844(11) 0.1176(12) 0.0330(6) 0.043(4) Uani 0.50 1 d PU . 2 C10D C 0.1732(13) 0.1196(14) -0.0256(8) 0.037(5) Uani 0.50 1 d PU . 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Mg1 0.0248(11) 0.0190(11) 0.0203(10) -0.0029(8) 0.0034(8) -0.0018(9) Mg2 0.0245(11) 0.0232(11) 0.0185(10) 0.0019(8) 0.0055(8) 0.0039(9) Mg3 0.0216(15) 0.0235(16) 0.0225(15) -0.0017(12) 0.0016(12) -0.0037(12) Mg4 0.0219(15) 0.0233(15) 0.0158(13) -0.0037(12) -0.0023(11) -0.0024(12) O1 0.031(3) 0.026(2) 0.029(2) -0.003(2) -0.0053(19) 0.004(2) O2 0.038(3) 0.027(3) 0.031(2) -0.001(2) 0.009(2) 0.003(2) O3 0.040(3) 0.029(3) 0.015(2) -0.0004(18) -0.0046(19) 0.012(2) O4 0.044(3) 0.032(3) 0.024(2) 0.005(2) 0.009(2) 0.014(2) O5 0.038(3) 0.020(2) 0.018(2) 0.0010(17) 0.0007(18) -0.007(2) O6 0.026(2) 0.030(3) 0.028(2) -0.001(2) -0.0012(19) 0.002(2) O7 0.040(3) 0.044(3) 0.045(3) 0.006(3) -0.005(2) -0.006(3) O8 0.053(3) 0.043(3) 0.035(3) -0.009(2) -0.021(3) 0.012(3) O9 0.084(5) 0.027(3) 0.064(4) 0.005(3) 0.044(3) -0.001(3) O10 0.032(3) 0.032(3) 0.028(2) 0.001(2) -0.010(2) -0.002(2) O11 0.038(3) 0.029(3) 0.022(2) -0.0035(19) -0.0013(19) 0.011(2) O12 0.040(3) 0.035(3) 0.014(2) 0.0078(19) -0.0037(19) 0.017(2) O13 0.042(3) 0.023(3) 0.036(3) -0.004(2) 0.004(2) 0.005(2) O14 0.050(3) 0.027(3) 0.054(3) -0.011(2) 0.004(3) 0.012(3) O15 0.040(3) 0.048(3) 0.050(3) -0.008(3) -0.009(3) -0.009(3) O16 0.032(3) 0.033(3) 0.020(2) -0.0067(19) -0.0057(19) -0.003(2) O17 0.048(3) 0.035(3) 0.049(3) 0.020(3) 0.014(3) -0.005(3) O18 0.027(2) 0.034(3) 0.030(2) 0.008(2) 0.000(2) 0.003(2) O19 0.060(4) 0.043(3) 0.056(4) 0.001(3) -0.022(3) -0.002(3) O20 0.043(3) 0.043(3) 0.028(3) 0.002(2) -0.004(2) 0.010(3) O21 0.094(5) 0.028(3) 0.060(4) 0.006(3) 0.034(4) -0.010(3) O22 0.043(3) 0.033(3) 0.023(2) -0.004(2) 0.006(2) 0.010(2) O23 0.030(2) 0.027(2) 0.017(2) -0.0032(18) -0.0010(18) 0.012(2) O24 0.030(3) 0.033(3) 0.029(2) -0.003(2) -0.004(2) -0.009(2) N1 0.023(3) 0.033(3) 0.040(3) -0.002(3) 0.003(3) -0.002(3) N2 0.031(3) 0.019(3) 0.011(2) 0.005(2) 0.006(2) -0.001(2) N3 0.035(3) 0.027(3) 0.034(3) 0.000(3) 0.007(3) 0.001(3) N4 0.035(3) 0.015(3) 0.022(3) 0.001(2) 0.015(2) 0.005(2) N5 0.050(4) 0.028(3) 0.027(3) -0.003(3) 0.005(3) -0.004(3) N6 0.018(3) 0.023(3) 0.014(2) 0.002(2) 0.001(2) -0.006(2) O1A 0.014(2) 0.026(2) 0.023(2) 0.0019(18) 0.0034(16) -0.0060(18) O2A 0.0053(19) 0.025(2) 0.036(2) -0.0059(19) 0.0022(17) -0.0056(17) O3A 0.020(2) 0.021(2) 0.040(3) -0.010(2) 0.0064(19) -0.0048(18) O4A 0.024(2) 0.020(2) 0.028(2) 0.0028(18) 0.0071(18) -0.0076(18) O5A 0.014(2) 0.024(2) 0.039(3) -0.001(2) 0.0074(18) -0.0089(18) C1A 0.023(3) 0.023(3) 0.035(4) -0.001(3) 0.011(3) -0.011(3) C2A 0.012(3) 0.025(3) 0.043(4) -0.005(3) 0.002(3) 0.004(3) C3A 0.022(3) 0.020(3) 0.023(3) -0.003(2) 0.007(2) 0.002(3) C4A 0.026(3) 0.019(3) 0.035(4) -0.008(3) 0.000(3) -0.003(3) C5A 0.010(3) 0.037(4) 0.039(4) 0.006(3) 0.007(3) -0.007(3) C6A 0.024(3) 0.042(4) 0.021(3) 0.004(3) 0.013(3) -0.006(3) C7A 0.029(4) 0.024(3) 0.036(4) 0.010(3) 0.006(3) 0.008(3) C8A 0.022(3) 0.025(3) 0.011(3) -0.003(2) -0.002(2) -0.014(3) C9A 0.024(3) 0.021(3) 0.025(3) -0.012(2) -0.008(2) -0.005(2) C10A 0.021(3) 0.024(3) 0.030(3) 0.003(3) 0.003(3) -0.011(3) O1B 0.030(2) 0.025(2) 0.0036(17) 0.0013(16) 0.0071(16) 0.0005(18) O2B 0.028(2) 0.021(2) 0.0037(17) -0.0017(15) 0.0067(15) -0.0018(18) O3B 0.023(2) 0.020(2) 0.0102(19) -0.0037(16) 0.0056(16) 0.0027(17) O4B 0.033(2) 0.025(2) 0.0078(19) -0.0011(16) 0.0117(17) 0.0038(19) O5B 0.023(2) 0.020(2) 0.0062(17) 0.0012(15) 0.0059(15) 0.0007(17) C1B 0.027(3) 0.020(3) 0.017(3) -0.008(2) 0.008(2) -0.018(3) C2B 0.034(4) 0.025(3) 0.013(3) 0.012(2) 0.011(3) -0.001(3) C3B 0.0180(19) 0.021(2) 0.0150(18) 0.0053(15) 0.0102(15) -0.0001(16) C4B 0.017(3) 0.037(4) 0.003(2) 0.002(2) 0.005(2) 0.007(3) C5B 0.033(4) 0.033(4) 0.015(3) -0.012(3) 0.008(3) -0.007(3) C6B 0.024(3) 0.027(3) 0.018(3) -0.013(3) 0.008(2) -0.008(3) C7B 0.050(4) 0.028(4) 0.006(3) -0.002(2) 0.010(3) -0.009(3) C8B 0.033(3) 0.018(3) 0.009(3) -0.003(2) 0.012(2) -0.007(3) C9B 0.029(3) 0.033(3) 0.004(2) 0.000(2) 0.007(2) 0.002(2) C10B 0.038(4) 0.040(4) 0.011(3) -0.005(3) 0.009(3) -0.022(3) O1C 0.025(4) 0.025(4) 0.015(3) 0.002(3) 0.000(3) 0.002(3) O2C 0.023(3) 0.026(4) 0.013(3) 0.009(3) 0.003(3) 0.002(3) O3C 0.026(4) 0.028(4) 0.018(3) 0.009(3) 0.006(3) 0.001(3) O4C 0.012(3) 0.017(3) 0.013(3) 0.000(3) 0.000(3) 0.001(3) O5C 0.023(4) 0.023(3) 0.007(3) -0.003(3) 0.003(3) -0.003(3) C1C 0.019(4) 0.022(4) 0.013(4) 0.000(4) 0.002(4) 0.004(4) C2C 0.023(5) 0.020(5) 0.019(5) -0.002(4) 0.011(4) 0.001(4) C3C 0.040(5) 0.037(5) 0.040(5) 0.006(4) 0.005(4) 0.001(4) C4C 0.027(5) 0.031(5) 0.019(4) 0.001(4) 0.003(4) 0.004(4) C5C 0.032(5) 0.030(5) 0.030(5) 0.005(4) 0.005(4) 0.000(4) C6C 0.032(5) 0.031(5) 0.028(5) 0.011(4) 0.005(4) 0.000(4) C7C 0.027(6) 0.029(6) 0.022(5) 0.009(4) 0.001(4) 0.005(4) C8C 0.033(5) 0.031(5) 0.029(5) 0.005(4) 0.002(4) 0.004(4) C9C 0.028(5) 0.024(5) 0.023(5) 0.015(4) 0.002(4) 0.001(4) C10C 0.029(5) 0.028(5) 0.026(5) 0.000(4) 0.005(4) 0.004(4) O1D 0.027(4) 0.029(4) 0.021(4) -0.003(3) 0.001(3) -0.008(3) O2D 0.024(4) 0.034(4) 0.034(4) 0.001(3) 0.010(3) -0.005(3) O3D 0.025(4) 0.029(4) 0.033(4) -0.003(3) 0.006(3) -0.003(3) O4D 0.025(4) 0.029(4) 0.032(4) -0.003(3) 0.003(3) -0.003(3) O5D 0.017(3) 0.029(4) 0.025(4) -0.002(3) 0.002(3) -0.005(3) C1D 0.034(5) 0.027(5) 0.026(5) 0.002(4) 0.002(4) -0.007(4) C2D 0.030(5) 0.028(5) 0.027(5) -0.006(4) 0.001(4) 0.000(4) C3D 0.022(5) 0.026(6) 0.026(6) -0.002(4) -0.001(4) -0.009(4) C4D 0.038(5) 0.038(5) 0.037(5) 0.002(4) 0.005(4) -0.003(4) C5D 0.036(6) 0.040(6) 0.035(6) 0.000(5) 0.009(4) -0.005(4) C6D 0.034(5) 0.037(5) 0.041(5) -0.005(4) 0.007(4) -0.003(4) C7D 0.028(5) 0.030(5) 0.026(5) 0.001(4) 0.002(4) 0.006(4) C8D 0.019(5) 0.017(5) 0.011(5) 0.003(4) -0.006(4) -0.002(4) C9D 0.040(5) 0.046(5) 0.043(5) -0.001(4) 0.005(4) -0.004(4) C10D 0.036(6) 0.036(6) 0.037(6) 0.001(5) 0.002(4) -0.005(4) _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 Mg1 O1 2.003(5) . ? Mg1 O2 2.026(5) . ? Mg1 O3A 2.140(5) . ? Mg1 O5A 2.153(5) . ? Mg1 O2A 2.180(4) . ? Mg1 O4A 2.197(5) . ? Mg1 O1A 2.282(4) . ? Mg2 O3 2.015(5) . ? Mg2 O4 2.017(5) . ? Mg2 O2B 2.140(4) . ? Mg2 O4B 2.141(5) . ? Mg2 O3B 2.190(4) . ? Mg2 O5B 2.218(4) . ? Mg2 O1B 2.270(5) . ? Mg3 O2C 2.012(7) 3_666 ? Mg3 O2C 2.012(7) . ? Mg3 O5 2.019(4) 3_666 ? Mg3 O5 2.019(4) . ? Mg3 O1C 2.127(8) . ? Mg3 O1C 2.127(8) 3_666 ? Mg3 O5C 2.227(9) 3_666 ? Mg3 O5C 2.227(9) . ? Mg3 O3C 2.270(9) 3_666 ? Mg3 O3C 2.270(9) . ? Mg3 O4C 2.357(8) 3_666 ? Mg3 O4C 2.357(8) . ? Mg4 O6 2.002(4) . ? Mg4 O6 2.002(4) 3 ? Mg4 O2D 2.112(10) . ? Mg4 O2D 2.112(10) 3 ? Mg4 O4D 2.141(9) . ? Mg4 O4D 2.141(9) 3 ? Mg4 O3D 2.188(9) . ? Mg4 O3D 2.188(9) 3 ? Mg4 O5D 2.219(9) 3 ? Mg4 O5D 2.219(9) . ? Mg4 O1D 2.321(9) . ? Mg4 O1D 2.321(9) 3 ? O7 N1 1.251(8) . ? O8 N1 1.225(8) . ? O9 N1 1.264(8) . ? O10 N2 1.240(6) . ? O11 N2 1.252(7) . ? O12 N2 1.248(7) . ? O13 N3 1.260(7) . ? O14 N3 1.272(8) . ? O15 N3 1.241(8) . ? O16 N4 1.272(7) . ? O17 N4 1.231(7) . ? O18 N4 1.250(7) . ? O19 N5 1.276(8) . ? O20 N5 1.226(8) . ? O21 N5 1.253(8) . ? O22 N6 1.260(7) . ? O23 N6 1.240(6) . ? O24 N6 1.233(6) . ? O1A C1A 1.428(7) . ? O1A C10A 1.440(7) . ? O2A C3A 1.432(7) . ? O2A C2A 1.435(7) . ? O3A C4A 1.457(7) . ? O3A C5A 1.480(7) . ? O4A C7A 1.433(8) . ? O4A C6A 1.446(7) . ? O5A C9A 1.403(8) . ? O5A C8A 1.468(7) . ? C1A C2A 1.523(9) . ? C3A C4A 1.478(9) . ? C5A C6A 1.482(10) . ? C7A C8A 1.517(8) . ? C9A C10A 1.525(8) . ? O1B C1B 1.433(7) . ? O1B C10B 1.450(6) . ? O2B C2B 1.384(7) . ? O2B C3B 1.469(6) . ? O3B C5B 1.443(7) . ? O3B C4B 1.448(6) . ? O4B C6B 1.436(7) . ? O4B C7B 1.473(6) . ? O5B C9B 1.390(7) . ? O5B C8B 1.458(7) . ? C1B C2B 1.482(7) . ? C3B C4B 1.456(9) . ? C5B C6B 1.488(8) . ? C7B C8B 1.480(9) . ? C9B C10B 1.501(9) . ? O1C C5C 1.201(16) 3_666 ? O1C O3C 1.227(11) 3_666 ? O1C C1C 1.439(14) . ? O2C C3C 1.410(19) . ? O2C C2C 1.474(16) . ? O3C C4C 1.180(16) . ? O3C O1C 1.227(11) 3_666 ? O3C C5C 1.437(17) . ? O4C C6C 1.394(16) . ? O4C C7C 1.443(17) . ? O5C C9C 1.223(16) . ? O5C C8C 1.448(16) . ? C1C C2C 1.49(2) . ? C1C C5C 1.84(2) 3_666 ? C3C C4C 1.78(2) . ? C5C O1C 1.201(16) 3_666 ? C5C C1C 1.84(2) 3_666 ? C7C C8C 1.51(2) . ? C9C C10C 1.65(2) . ? O1D C5D 1.18(2) 3 ? O1D C1D 1.453(17) . ? O1D O3D 1.463(13) 3 ? O2D C2D 1.426(18) . ? O2D C3D 1.499(18) . ? O3D C4D 1.442(18) . ? O3D C5D 1.45(2) . ? O3D O1D 1.463(13) 3 ? O4D C7D 1.399(19) . ? O4D C6D 1.493(18) . ? O5D C8D 1.434(17) . ? O5D C9D 1.443(18) . ? C1D C2D 1.54(2) . ? C1D C5D 1.91(2) 3 ? C3D C4D 1.54(2) . ? C5D O1D 1.18(2) 3 ? C5D C1D 1.91(2) 3 ? C6D C10D 1.98(3) 3 ? C7D C8D 1.53(2) . ? C9D C10D 1.50(3) . ? C10D C6D 1.98(3) 3 ? 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 O1 Mg1 O2 178.8(2) . . ? O1 Mg1 O3A 94.3(2) . . ? O2 Mg1 O3A 86.72(19) . . ? O1 Mg1 O5A 90.29(19) . . ? O2 Mg1 O5A 88.51(19) . . ? O3A Mg1 O5A 146.10(18) . . ? O1 Mg1 O2A 84.08(19) . . ? O2 Mg1 O2A 96.8(2) . . ? O3A Mg1 O2A 73.15(17) . . ? O5A Mg1 O2A 140.75(18) . . ? O1 Mg1 O4A 88.12(19) . . ? O2 Mg1 O4A 91.56(19) . . ? O3A Mg1 O4A 75.42(17) . . ? O5A Mg1 O4A 71.18(16) . . ? O2A Mg1 O4A 146.87(18) . . ? O1 Mg1 O1A 90.44(19) . . ? O2 Mg1 O1A 89.09(18) . . ? O3A Mg1 O1A 143.62(18) . . ? O5A Mg1 O1A 69.72(16) . . ? O2A Mg1 O1A 71.51(16) . . ? O4A Mg1 O1A 140.86(18) . . ? O3 Mg2 O4 178.3(2) . . ? O3 Mg2 O2B 88.62(18) . . ? O4 Mg2 O2B 89.68(19) . . ? O3 Mg2 O4B 97.52(19) . . ? O4 Mg2 O4B 83.9(2) . . ? O2B Mg2 O4B 146.14(17) . . ? O3 Mg2 O3B 89.99(19) . . ? O4 Mg2 O3B 89.43(18) . . ? O2B Mg2 O3B 72.53(16) . . ? O4B Mg2 O3B 74.20(16) . . ? O3 Mg2 O5B 86.71(18) . . ? O4 Mg2 O5B 94.65(18) . . ? O2B Mg2 O5B 140.68(18) . . ? O4B Mg2 O5B 73.11(15) . . ? O3B Mg2 O5B 146.38(18) . . ? O3 Mg2 O1B 91.41(19) . . ? O4 Mg2 O1B 88.07(19) . . ? O2B Mg2 O1B 69.79(15) . . ? O4B Mg2 O1B 142.68(17) . . ? O3B Mg2 O1B 142.25(17) . . ? O5B Mg2 O1B 71.32(15) . . ? O2C Mg3 O2C 180.0(2) 3_666 . ? O2C Mg3 O5 91.2(3) 3_666 3_666 ? O2C Mg3 O5 88.8(3) . 3_666 ? O2C Mg3 O5 88.8(3) 3_666 . ? O2C Mg3 O5 91.2(3) . . ? O5 Mg3 O5 180.000(1) 3_666 . ? O2C Mg3 O1C 103.2(3) 3_666 . ? O2C Mg3 O1C 76.8(3) . . ? O5 Mg3 O1C 89.0(3) 3_666 . ? O5 Mg3 O1C 91.0(3) . . ? O2C Mg3 O1C 76.8(3) 3_666 3_666 ? O2C Mg3 O1C 103.2(3) . 3_666 ? O5 Mg3 O1C 91.0(3) 3_666 3_666 ? O5 Mg3 O1C 89.0(3) . 3_666 ? O1C Mg3 O1C 180.000(2) . 3_666 ? O2C Mg3 O5C 29.2(3) 3_666 3_666 ? O2C Mg3 O5C 150.8(3) . 3_666 ? O5 Mg3 O5C 95.5(2) 3_666 3_666 ? O5 Mg3 O5C 84.5(2) . 3_666 ? O1C Mg3 O5C 74.5(3) . 3_666 ? O1C Mg3 O5C 105.5(3) 3_666 3_666 ? O2C Mg3 O5C 150.8(3) 3_666 . ? O2C Mg3 O5C 29.2(3) . . ? O5 Mg3 O5C 84.5(2) 3_666 . ? O5 Mg3 O5C 95.5(2) . . ? O1C Mg3 O5C 105.5(3) . . ? O1C Mg3 O5C 74.5(3) 3_666 . ? O5C Mg3 O5C 180.0(3) 3_666 . ? O2C Mg3 O3C 71.0(3) 3_666 3_666 ? O2C Mg3 O3C 109.0(3) . 3_666 ? O5 Mg3 O3C 89.4(3) 3_666 3_666 ? O5 Mg3 O3C 90.6(3) . 3_666 ? O1C Mg3 O3C 32.2(3) . 3_666 ? O1C Mg3 O3C 147.8(3) 3_666 3_666 ? O5C Mg3 O3C 42.5(3) 3_666 3_666 ? O5C Mg3 O3C 137.5(3) . 3_666 ? O2C Mg3 O3C 109.0(3) 3_666 . ? O2C Mg3 O3C 71.0(3) . . ? O5 Mg3 O3C 90.6(3) 3_666 . ? O5 Mg3 O3C 89.4(3) . . ? O1C Mg3 O3C 147.8(3) . . ? O1C Mg3 O3C 32.2(3) 3_666 . ? O5C Mg3 O3C 137.5(3) 3_666 . ? O5C Mg3 O3C 42.5(3) . . ? O3C Mg3 O3C 180.000(2) 3_666 . ? O2C Mg3 O4C 39.3(3) 3_666 3_666 ? O2C Mg3 O4C 140.7(3) . 3_666 ? O5 Mg3 O4C 85.4(2) 3_666 3_666 ? O5 Mg3 O4C 94.6(2) . 3_666 ? O1C Mg3 O4C 141.7(3) . 3_666 ? O1C Mg3 O4C 38.3(3) 3_666 3_666 ? O5C Mg3 O4C 68.5(3) 3_666 3_666 ? O5C Mg3 O4C 111.5(3) . 3_666 ? O3C Mg3 O4C 109.8(3) 3_666 3_666 ? O3C Mg3 O4C 70.2(3) . 3_666 ? O2C Mg3 O4C 140.7(3) 3_666 . ? O2C Mg3 O4C 39.3(3) . . ? O5 Mg3 O4C 94.6(2) 3_666 . ? O5 Mg3 O4C 85.4(2) . . ? O1C Mg3 O4C 38.3(3) . . ? O1C Mg3 O4C 141.7(3) 3_666 . ? O5C Mg3 O4C 111.5(3) 3_666 . ? O5C Mg3 O4C 68.5(3) . . ? O3C Mg3 O4C 70.2(3) 3_666 . ? O3C Mg3 O4C 109.8(3) . . ? O4C Mg3 O4C 180.000(1) 3_666 . ? O6 Mg4 O6 180.0(4) . 3 ? O6 Mg4 O2D 91.4(3) . . ? O6 Mg4 O2D 88.6(3) 3 . ? O6 Mg4 O2D 88.6(3) . 3 ? O6 Mg4 O2D 91.4(3) 3 3 ? O2D Mg4 O2D 180.0(5) . 3 ? O6 Mg4 O4D 84.4(3) . . ? O6 Mg4 O4D 95.6(3) 3 . ? O2D Mg4 O4D 32.1(3) . . ? O2D Mg4 O4D 147.9(3) 3 . ? O6 Mg4 O4D 95.6(3) . 3 ? O6 Mg4 O4D 84.4(3) 3 3 ? O2D Mg4 O4D 147.9(3) . 3 ? O2D Mg4 O4D 32.1(3) 3 3 ? O4D Mg4 O4D 180.0(4) . 3 ? O6 Mg4 O3D 91.5(3) . . ? O6 Mg4 O3D 88.5(3) 3 . ? O2D Mg4 O3D 72.9(3) . . ? O2D Mg4 O3D 107.1(3) 3 . ? O4D Mg4 O3D 104.3(3) . . ? O4D Mg4 O3D 75.7(3) 3 . ? O6 Mg4 O3D 88.5(3) . 3 ? O6 Mg4 O3D 91.5(3) 3 3 ? O2D Mg4 O3D 107.1(3) . 3 ? O2D Mg4 O3D 72.9(3) 3 3 ? O4D Mg4 O3D 75.7(3) . 3 ? O4D Mg4 O3D 104.3(3) 3 3 ? O3D Mg4 O3D 180.0 . 3 ? O6 Mg4 O5D 85.7(3) . 3 ? O6 Mg4 O5D 94.3(3) 3 3 ? O2D Mg4 O5D 139.7(3) . 3 ? O2D Mg4 O5D 40.3(3) 3 3 ? O4D Mg4 O5D 107.8(3) . 3 ? O4D Mg4 O5D 72.2(3) 3 3 ? O3D Mg4 O5D 147.2(3) . 3 ? O3D Mg4 O5D 32.8(3) 3 3 ? O6 Mg4 O5D 94.3(3) . . ? O6 Mg4 O5D 85.7(3) 3 . ? O2D Mg4 O5D 40.3(3) . . ? O2D Mg4 O5D 139.7(3) 3 . ? O4D Mg4 O5D 72.2(3) . . ? O4D Mg4 O5D 107.8(3) 3 . ? O3D Mg4 O5D 32.8(3) . . ? O3D Mg4 O5D 147.2(3) 3 . ? O5D Mg4 O5D 180.0(5) 3 . ? O6 Mg4 O1D 93.1(3) . . ? O6 Mg4 O1D 86.9(3) 3 . ? O2D Mg4 O1D 69.6(3) . . ? O2D Mg4 O1D 110.4(3) 3 . ? O4D Mg4 O1D 39.2(3) . . ? O4D Mg4 O1D 140.8(3) 3 . ? O3D Mg4 O1D 142.3(3) . . ? O3D Mg4 O1D 37.7(3) 3 . ? O5D Mg4 O1D 70.5(3) 3 . ? O5D Mg4 O1D 109.5(3) . . ? O6 Mg4 O1D 86.9(3) . 3 ? O6 Mg4 O1D 93.1(3) 3 3 ? O2D Mg4 O1D 110.4(3) . 3 ? O2D Mg4 O1D 69.6(3) 3 3 ? O4D Mg4 O1D 140.8(3) . 3 ? O4D Mg4 O1D 39.2(3) 3 3 ? O3D Mg4 O1D 37.7(3) . 3 ? O3D Mg4 O1D 142.3(3) 3 3 ? O5D Mg4 O1D 109.5(3) 3 3 ? O5D Mg4 O1D 70.5(3) . 3 ? O1D Mg4 O1D 180.0(6) . 3 ? O8 N1 O7 119.0(6) . . ? O8 N1 O9 123.5(6) . . ? O7 N1 O9 117.5(6) . . ? O10 N2 O12 121.5(5) . . ? O10 N2 O11 119.2(5) . . ? O12 N2 O11 119.2(5) . . ? O15 N3 O13 122.0(6) . . ? O15 N3 O14 118.9(6) . . ? O13 N3 O14 119.1(6) . . ? O17 N4 O18 120.3(6) . . ? O17 N4 O16 119.0(5) . . ? O18 N4 O16 120.7(5) . . ? O20 N5 O21 124.8(7) . . ? O20 N5 O19 119.0(6) . . ? O21 N5 O19 116.1(7) . . ? O24 N6 O23 121.6(5) . . ? O24 N6 O22 118.7(5) . . ? O23 N6 O22 119.7(5) . . ? C1A O1A C10A 110.6(4) . . ? C1A O1A Mg1 112.7(3) . . ? C10A O1A Mg1 112.6(3) . . ? C3A O2A C2A 114.8(5) . . ? C3A O2A Mg1 114.6(3) . . ? C2A O2A Mg1 117.5(4) . . ? C4A O3A C5A 114.9(5) . . ? C4A O3A Mg1 116.5(4) . . ? C5A O3A Mg1 111.7(4) . . ? C7A O4A C6A 113.3(5) . . ? C7A O4A Mg1 113.5(4) . . ? C6A O4A Mg1 113.3(4) . . ? C9A O5A C8A 116.2(4) . . ? C9A O5A Mg1 122.9(3) . . ? C8A O5A Mg1 120.8(3) . . ? O1A C1A C2A 105.1(5) . . ? O2A C2A C1A 104.2(5) . . ? O2A C3A C4A 106.7(5) . . ? O3A C4A C3A 105.0(5) . . ? C6A C5A O3A 106.6(5) . . ? O4A C6A C5A 105.9(5) . . ? O4A C7A C8A 105.2(5) . . ? O5A C8A C7A 104.9(5) . . ? O5A C9A C10A 106.4(5) . . ? O1A C10A C9A 103.8(5) . . ? C1B O1B C10B 113.9(5) . . ? C1B O1B Mg2 111.7(3) . . ? C10B O1B Mg2 112.9(3) . . ? C2B O2B C3B 117.6(4) . . ? C2B O2B Mg2 123.4(3) . . ? C3B O2B Mg2 118.7(3) . . ? C5B O3B C4B 114.4(4) . . ? C5B O3B Mg2 113.9(3) . . ? C4B O3B Mg2 112.1(3) . . ? C6B O4B C7B 113.9(5) . . ? C6B O4B Mg2 115.5(3) . . ? C7B O4B Mg2 116.0(4) . . ? C9B O5B C8B 114.8(4) . . ? C9B O5B Mg2 115.6(3) . . ? C8B O5B Mg2 112.8(3) . . ? O1B C1B C2B 106.6(5) . . ? O2B C2B C1B 108.5(5) . . ? C4B C3B O2B 105.9(4) . . ? O3B C4B C3B 106.8(5) . . ? O3B C5B C6B 106.5(5) . . ? O4B C6B C5B 107.2(5) . . ? O4B C7B C8B 102.6(5) . . ? O5B C8B C7B 106.9(5) . . ? O5B C9B C10B 105.1(5) . . ? O1B C10B C9B 105.4(5) . . ? C5C O1C O3C 72.6(9) 3_666 3_666 ? C5C O1C C1C 87.7(11) 3_666 . ? O3C O1C C1C 154.4(10) 3_666 . ? C5C O1C Mg3 145.3(10) 3_666 . ? O3C O1C Mg3 80.3(6) 3_666 . ? C1C O1C Mg3 110.2(7) . . ? C3C O2C C2C 111.9(12) . . ? C3C O2C Mg3 129.1(9) . . ? C2C O2C Mg3 118.7(9) . . ? C4C O3C O1C 165.0(12) . 3_666 ? C4C O3C C5C 113.4(12) . . ? O1C O3C C5C 52.9(8) 3_666 . ? C4C O3C Mg3 127.5(9) . . ? O1C O3C Mg3 67.5(6) 3_666 . ? C5C O3C Mg3 116.9(8) . . ? C6C O4C C7C 113.2(10) . . ? C6C O4C Mg3 113.7(7) . . ? C7C O4C Mg3 114.7(8) . . ? C9C O5C C8C 117.5(11) . . ? C9C O5C Mg3 122.2(8) . . ? C8C O5C Mg3 120.1(8) . . ? O1C C1C C2C 107.8(11) . . ? O1C C1C C5C 40.8(7) . 3_666 ? C2C C1C C5C 145.8(12) . 3_666 ? O2C C2C C1C 105.1(13) . . ? O2C C3C C4C 104.3(12) . . ? O3C C4C C3C 107.5(12) . . ? O1C C5C O3C 54.6(8) 3_666 . ? O1C C5C C1C 51.5(8) 3_666 3_666 ? O3C C5C C1C 104.5(10) . 3_666 ? O4C C7C C8C 105.4(12) . . ? O5C C8C C7C 103.3(11) . . ? O5C C9C C10C 110.0(10) . . ? C5D O1D C1D 92.5(13) 3 . ? C5D O1D O3D 65.3(10) 3 3 ? C1D O1D O3D 148.2(10) . 3 ? C5D O1D Mg4 120.5(11) 3 . ? C1D O1D Mg4 112.8(8) . . ? O3D O1D Mg4 66.2(5) 3 . ? C2D O2D C3D 114.6(11) . . ? C2D O2D Mg4 124.6(8) . . ? C3D O2D Mg4 120.6(8) . . ? C4D O3D C5D 110.3(12) . . ? C4D O3D O1D 156.3(10) . 3 ? C5D O3D O1D 47.9(9) . 3 ? C4D O3D Mg4 113.6(8) . . ? C5D O3D Mg4 115.2(10) . . ? O1D O3D Mg4 76.1(5) 3 . ? C7D O4D C6D 113.9(11) . . ? C7D O4D Mg4 118.0(9) . . ? C6D O4D Mg4 113.8(9) . . ? C8D O5D C9D 114.1(11) . . ? C8D O5D Mg4 114.7(8) . . ? C9D O5D Mg4 119.3(8) . . ? O1D C1D C2D 102.8(11) . . ? O1D C1D C5D 38.1(7) . 3 ? C2D C1D C5D 140.6(12) . 3 ? O2D C2D C1D 106.7(11) . . ? O2D C3D C4D 103.9(12) . . ? O3D C4D C3D 105.1(12) . . ? O1D C5D O3D 66.8(11) 3 . ? O1D C5D C1D 49.4(10) 3 3 ? O3D C5D C1D 112.5(13) . 3 ? O4D C6D C10D 108.3(11) . 3 ? O4D C7D C8D 104.1(12) . . ? O5D C8D C7D 105.5(11) . . ? O5D C9D C10D 103.6(13) . . ? C9D C10D C6D 131.1(15) . 3 ? 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 O1 Mg1 O1A C1A 64.4(4) . . . . ? O2 Mg1 O1A C1A -116.7(4) . . . . ? O3A Mg1 O1A C1A -33.4(5) . . . . ? O5A Mg1 O1A C1A 154.6(4) . . . . ? O2A Mg1 O1A C1A -19.2(4) . . . . ? O4A Mg1 O1A C1A 152.0(4) . . . . ? O1 Mg1 O1A C10A -61.4(4) . . . . ? O2 Mg1 O1A C10A 117.5(4) . . . . ? O3A Mg1 O1A C10A -159.3(4) . . . . ? O5A Mg1 O1A C10A 28.7(4) . . . . ? O2A Mg1 O1A C10A -145.1(4) . . . . ? O4A Mg1 O1A C10A 26.1(5) . . . . ? O1 Mg1 O2A C3A 112.6(4) . . . . ? O2 Mg1 O2A C3A -68.3(4) . . . . ? O3A Mg1 O2A C3A 16.2(4) . . . . ? O5A Mg1 O2A C3A -164.3(4) . . . . ? O4A Mg1 O2A C3A 35.2(6) . . . . ? O1A Mg1 O2A C3A -155.0(4) . . . . ? O1 Mg1 O2A C2A -108.0(4) . . . . ? O2 Mg1 O2A C2A 71.2(4) . . . . ? O3A Mg1 O2A C2A 155.7(4) . . . . ? O5A Mg1 O2A C2A -24.8(6) . . . . ? O4A Mg1 O2A C2A 174.7(4) . . . . ? O1A Mg1 O2A C2A -15.5(4) . . . . ? O1 Mg1 O3A C4A -67.6(4) . . . . ? O2 Mg1 O3A C4A 113.0(4) . . . . ? O5A Mg1 O3A C4A -164.5(4) . . . . ? O2A Mg1 O3A C4A 14.9(4) . . . . ? O4A Mg1 O3A C4A -154.5(4) . . . . ? O1A Mg1 O3A C4A 29.1(6) . . . . ? O1 Mg1 O3A C5A 67.2(4) . . . . ? O2 Mg1 O3A C5A -112.2(4) . . . . ? O5A Mg1 O3A C5A -29.7(6) . . . . ? O2A Mg1 O3A C5A 149.7(4) . . . . ? O4A Mg1 O3A C5A -19.7(4) . . . . ? O1A Mg1 O3A C5A 163.8(4) . . . . ? O1 Mg1 O4A C7A 122.2(4) . . . . ? O2 Mg1 O4A C7A -56.7(4) . . . . ? O3A Mg1 O4A C7A -142.9(4) . . . . ? O5A Mg1 O4A C7A 31.2(4) . . . . ? O2A Mg1 O4A C7A -161.7(4) . . . . ? O1A Mg1 O4A C7A 33.8(5) . . . . ? O1 Mg1 O4A C6A -106.8(4) . . . . ? O2 Mg1 O4A C6A 74.4(4) . . . . ? O3A Mg1 O4A C6A -11.8(4) . . . . ? O5A Mg1 O4A C6A 162.3(4) . . . . ? O2A Mg1 O4A C6A -30.6(6) . . . . ? O1A Mg1 O4A C6A 164.8(4) . . . . ? O1 Mg1 O5A C9A 92.2(5) . . . . ? O2 Mg1 O5A C9A -87.7(5) . . . . ? O3A Mg1 O5A C9A -169.6(4) . . . . ? O2A Mg1 O5A C9A 11.2(6) . . . . ? O4A Mg1 O5A C9A -179.9(5) . . . . ? O1A Mg1 O5A C9A 1.9(4) . . . . ? O1 Mg1 O5A C8A -89.9(4) . . . . ? O2 Mg1 O5A C8A 90.2(4) . . . . ? O3A Mg1 O5A C8A 8.3(6) . . . . ? O2A Mg1 O5A C8A -170.9(4) . . . . ? O4A Mg1 O5A C8A -2.0(4) . . . . ? O1A Mg1 O5A C8A 179.7(5) . . . . ? C10A O1A C1A C2A 174.2(5) . . . . ? Mg1 O1A C1A C2A 47.3(5) . . . . ? C3A O2A C2A C1A -176.3(5) . . . . ? Mg1 O2A C2A C1A 44.3(6) . . . . ? O1A C1A C2A O2A -57.2(6) . . . . ? C2A O2A C3A C4A 176.3(5) . . . . ? Mg1 O2A C3A C4A -43.1(6) . . . . ? C5A O3A C4A C3A -174.7(5) . . . . ? Mg1 O3A C4A C3A -41.3(6) . . . . ? O2A C3A C4A O3A 52.1(6) . . . . ? C4A O3A C5A C6A -176.8(5) . . . . ? Mg1 O3A C5A C6A 47.7(6) . . . . ? C7A O4A C6A C5A 171.4(5) . . . . ? Mg1 O4A C6A C5A 40.2(6) . . . . ? O3A C5A C6A O4A -56.1(6) . . . . ? C6A O4A C7A C8A 175.4(5) . . . . ? Mg1 O4A C7A C8A -53.5(5) . . . . ? C9A O5A C8A C7A 153.7(5) . . . . ? Mg1 O5A C8A C7A -24.3(6) . . . . ? O4A C7A C8A O5A 47.1(6) . . . . ? C8A O5A C9A C10A 152.9(5) . . . . ? Mg1 O5A C9A C10A -29.1(6) . . . . ? C1A O1A C10A C9A -178.0(5) . . . . ? Mg1 O1A C10A C9A -51.0(5) . . . . ? O5A C9A C10A O1A 49.3(6) . . . . ? O3 Mg2 O1B C1B 58.2(4) . . . . ? O4 Mg2 O1B C1B -120.2(4) . . . . ? O2B Mg2 O1B C1B -29.8(3) . . . . ? O4B Mg2 O1B C1B 162.5(4) . . . . ? O3B Mg2 O1B C1B -33.6(5) . . . . ? O5B Mg2 O1B C1B 144.2(4) . . . . ? O3 Mg2 O1B C10B -71.7(4) . . . . ? O4 Mg2 O1B C10B 109.9(4) . . . . ? O2B Mg2 O1B C10B -159.7(4) . . . . ? O4B Mg2 O1B C10B 32.7(5) . . . . ? O3B Mg2 O1B C10B -163.5(4) . . . . ? O5B Mg2 O1B C10B 14.3(4) . . . . ? O3 Mg2 O2B C2B -86.7(4) . . . . ? O4 Mg2 O2B C2B 93.4(4) . . . . ? O4B Mg2 O2B C2B 171.8(4) . . . . ? O3B Mg2 O2B C2B -177.1(5) . . . . ? O5B Mg2 O2B C2B -3.6(6) . . . . ? O1B Mg2 O2B C2B 5.3(4) . . . . ? O3 Mg2 O2B C3B 88.2(4) . . . . ? O4 Mg2 O2B C3B -91.7(4) . . . . ? O4B Mg2 O2B C3B -13.3(6) . . . . ? O3B Mg2 O2B C3B -2.2(4) . . . . ? O5B Mg2 O2B C3B 171.3(3) . . . . ? O1B Mg2 O2B C3B -179.8(4) . . . . ? O3 Mg2 O3B C5B 113.0(4) . . . . ? O4 Mg2 O3B C5B -68.6(4) . . . . ? O2B Mg2 O3B C5B -158.4(4) . . . . ? O4B Mg2 O3B C5B 15.2(4) . . . . ? O5B Mg2 O3B C5B 29.0(5) . . . . ? O1B Mg2 O3B C5B -154.7(4) . . . . ? O3 Mg2 O3B C4B -115.0(4) . . . . ? O4 Mg2 O3B C4B 63.4(4) . . . . ? O2B Mg2 O3B C4B -26.5(4) . . . . ? O4B Mg2 O3B C4B 147.1(4) . . . . ? O5B Mg2 O3B C4B 160.9(4) . . . . ? O1B Mg2 O3B C4B -22.7(5) . . . . ? O3 Mg2 O4B C6B -72.9(4) . . . . ? O4 Mg2 O4B C6B 106.1(4) . . . . ? O2B Mg2 O4B C6B 25.9(6) . . . . ? O3B Mg2 O4B C6B 14.9(4) . . . . ? O5B Mg2 O4B C6B -157.1(4) . . . . ? O1B Mg2 O4B C6B -175.3(4) . . . . ? O3 Mg2 O4B C7B 64.2(4) . . . . ? O4 Mg2 O4B C7B -116.8(4) . . . . ? O2B Mg2 O4B C7B 163.0(4) . . . . ? O3B Mg2 O4B C7B 152.1(4) . . . . ? O5B Mg2 O4B C7B -20.0(4) . . . . ? O1B Mg2 O4B C7B -38.1(5) . . . . ? O3 Mg2 O5B C9B 112.9(4) . . . . ? O4 Mg2 O5B C9B -66.1(4) . . . . ? O2B Mg2 O5B C9B 29.1(5) . . . . ? O4B Mg2 O5B C9B -148.2(4) . . . . ? O3B Mg2 O5B C9B -162.1(4) . . . . ? O1B Mg2 O5B C9B 20.3(4) . . . . ? O3 Mg2 O5B C8B -112.2(4) . . . . ? O4 Mg2 O5B C8B 68.8(4) . . . . ? O2B Mg2 O5B C8B 164.0(4) . . . . ? O4B Mg2 O5B C8B -13.3(4) . . . . ? O3B Mg2 O5B C8B -27.2(5) . . . . ? O1B Mg2 O5B C8B 155.2(4) . . . . ? C10B O1B C1B C2B 177.9(5) . . . . ? Mg2 O1B C1B C2B 48.6(5) . . . . ? C3B O2B C2B C1B -156.1(5) . . . . ? Mg2 O2B C2B C1B 18.8(7) . . . . ? O1B C1B C2B O2B -42.5(7) . . . . ? C2B O2B C3B C4B -155.5(5) . . . . ? Mg2 O2B C3B C4B 29.3(5) . . . . ? C5B O3B C4B C3B -177.4(5) . . . . ? Mg2 O3B C4B C3B 51.0(5) . . . . ? O2B C3B C4B O3B -49.6(5) . . . . ? C4B O3B C5B C6B -171.5(5) . . . . ? Mg2 O3B C5B C6B -40.7(6) . . . . ? C7B O4B C6B C5B -179.1(5) . . . . ? Mg2 O4B C6B C5B -41.0(6) . . . . ? O3B C5B C6B O4B 51.4(7) . . . . ? C6B O4B C7B C8B -174.3(5) . . . . ? Mg2 O4B C7B C8B 47.9(6) . . . . ? C9B O5B C8B C7B 178.7(5) . . . . ? Mg2 O5B C8B C7B 43.4(5) . . . . ? O4B C7B C8B O5B -56.4(6) . . . . ? C8B O5B C9B C10B 176.8(4) . . . . ? Mg2 O5B C9B C10B -49.2(5) . . . . ? C1B O1B C10B C9B -171.8(5) . . . . ? Mg2 O1B C10B C9B -43.1(6) . . . . ? O5B C9B C10B O1B 58.4(6) . . . . ? O2C Mg3 O1C C5C 38.1(17) 3_666 . . 3_666 ? O2C Mg3 O1C C5C -141.9(17) . . . 3_666 ? O5 Mg3 O1C C5C 129.2(16) 3_666 . . 3_666 ? O5 Mg3 O1C C5C -50.8(16) . . . 3_666 ? O1C Mg3 O1C C5C 155(100) 3_666 . . 3_666 ? O5C Mg3 O1C C5C 33.1(16) 3_666 . . 3_666 ? O5C Mg3 O1C C5C -146.9(16) . . . 3_666 ? O3C Mg3 O1C C5C 38.6(15) 3_666 . . 3_666 ? O3C Mg3 O1C C5C -141.4(15) . . . 3_666 ? O4C Mg3 O1C C5C 48.0(18) 3_666 . . 3_666 ? O4C Mg3 O1C C5C -132.0(18) . . . 3_666 ? O2C Mg3 O1C O3C -0.5(7) 3_666 . . 3_666 ? O2C Mg3 O1C O3C 179.5(7) . . . 3_666 ? O5 Mg3 O1C O3C 90.5(6) 3_666 . . 3_666 ? O5 Mg3 O1C O3C -89.5(6) . . . 3_666 ? O1C Mg3 O1C O3C 116(100) 3_666 . . 3_666 ? O5C Mg3 O1C O3C -5.5(6) 3_666 . . 3_666 ? O5C Mg3 O1C O3C 174.5(6) . . . 3_666 ? O3C Mg3 O1C O3C 180.000(4) . . . 3_666 ? O4C Mg3 O1C O3C 9.3(9) 3_666 . . 3_666 ? O4C Mg3 O1C O3C -170.7(9) . . . 3_666 ? O2C Mg3 O1C C1C 155.2(7) 3_666 . . . ? O2C Mg3 O1C C1C -24.8(7) . . . . ? O5 Mg3 O1C C1C -113.7(7) 3_666 . . . ? O5 Mg3 O1C C1C 66.3(7) . . . . ? O1C Mg3 O1C C1C -88(100) 3_666 . . . ? O5C Mg3 O1C C1C 150.2(8) 3_666 . . . ? O5C Mg3 O1C C1C -29.8(8) . . . . ? O3C Mg3 O1C C1C 155.7(11) 3_666 . . . ? O3C Mg3 O1C C1C -24.3(11) . . . . ? O4C Mg3 O1C C1C 165.1(7) 3_666 . . . ? O4C Mg3 O1C C1C -14.9(7) . . . . ? O2C Mg3 O2C C3C 18(100) 3_666 . . . ? O5 Mg3 O2C C3C -86.4(11) 3_666 . . . ? O5 Mg3 O2C C3C 93.6(11) . . . . ? O1C Mg3 O2C C3C -175.6(12) . . . . ? O1C Mg3 O2C C3C 4.4(12) 3_666 . . . ? O5C Mg3 O2C C3C 174.4(10) 3_666 . . . ? O5C Mg3 O2C C3C -5.6(10) . . . . ? O3C Mg3 O2C C3C -175.3(11) 3_666 . . . ? O3C Mg3 O2C C3C 4.7(11) . . . . ? O4C Mg3 O2C C3C -5.2(14) 3_666 . . . ? O4C Mg3 O2C C3C 174.8(14) . . . . ? O2C Mg3 O2C C2C -169(100) 3_666 . . . ? O5 Mg3 O2C C2C 86.4(9) 3_666 . . . ? O5 Mg3 O2C C2C -93.6(9) . . . . ? O1C Mg3 O2C C2C -2.8(9) . . . . ? O1C Mg3 O2C C2C 177.2(9) 3_666 . . . ? O5C Mg3 O2C C2C -12.8(12) 3_666 . . . ? O5C Mg3 O2C C2C 167.2(12) . . . . ? O3C Mg3 O2C C2C -2.6(9) 3_666 . . . ? O3C Mg3 O2C C2C 177.4(9) . . . . ? O4C Mg3 O2C C2C 167.6(8) 3_666 . . . ? O4C Mg3 O2C C2C -12.4(8) . . . . ? O2C Mg3 O3C C4C -178.2(12) 3_666 . . . ? O2C Mg3 O3C C4C 1.8(12) . . . . ? O5 Mg3 O3C C4C 90.3(13) 3_666 . . . ? O5 Mg3 O3C C4C -89.7(13) . . . . ? O1C Mg3 O3C C4C 1.3(16) . . . . ? O1C Mg3 O3C C4C -178.7(16) 3_666 . . . ? O5C Mg3 O3C C4C -170.8(12) 3_666 . . . ? O5C Mg3 O3C C4C 9.2(12) . . . . ? O3C Mg3 O3C C4C 145(100) 3_666 . . . ? O4C Mg3 O3C C4C 175.2(13) 3_666 . . . ? O4C Mg3 O3C C4C -4.8(13) . . . . ? O2C Mg3 O3C O1C 0.5(7) 3_666 . . 3_666 ? O2C Mg3 O3C O1C -179.5(7) . . . 3_666 ? O5 Mg3 O3C O1C -91.0(6) 3_666 . . 3_666 ? O5 Mg3 O3C O1C 89.0(6) . . . 3_666 ? O1C Mg3 O3C O1C 180.000(5) . . . 3_666 ? O5C Mg3 O3C O1C 7.9(8) 3_666 . . 3_666 ? O5C Mg3 O3C O1C -172.1(8) . . . 3_666 ? O3C Mg3 O3C O1C -36(100) 3_666 . . 3_666 ? O4C Mg3 O3C O1C -6.1(6) 3_666 . . 3_666 ? O4C Mg3 O3C O1C 173.9(6) . . . 3_666 ? O2C Mg3 O3C C5C 19.9(9) 3_666 . . . ? O2C Mg3 O3C C5C -160.1(9) . . . . ? O5 Mg3 O3C C5C -71.6(9) 3_666 . . . ? O5 Mg3 O3C C5C 108.4(9) . . . . ? O1C Mg3 O3C C5C -160.6(8) . . . . ? O1C Mg3 O3C C5C 19.4(8) 3_666 . . . ? O5C Mg3 O3C C5C 27.3(11) 3_666 . . . ? O5C Mg3 O3C C5C -152.7(11) . . . . ? O3C Mg3 O3C C5C -17(100) 3_666 . . . ? O4C Mg3 O3C C5C 13.3(8) 3_666 . . . ? O4C Mg3 O3C C5C -166.7(8) . . . . ? O2C Mg3 O4C C6C -31.1(11) 3_666 . . . ? O2C Mg3 O4C C6C 148.9(11) . . . . ? O5 Mg3 O4C C6C 66.5(9) 3_666 . . . ? O5 Mg3 O4C C6C -113.5(9) . . . . ? O1C Mg3 O4C C6C -15.9(8) . . . . ? O1C Mg3 O4C C6C 164.1(8) 3_666 . . . ? O5C Mg3 O4C C6C -31.3(9) 3_666 . . . ? O5C Mg3 O4C C6C 148.7(9) . . . . ? O3C Mg3 O4C C6C -21.1(8) 3_666 . . . ? O3C Mg3 O4C C6C 158.9(8) . . . . ? O4C Mg3 O4C C6C -124(100) 3_666 . . . ? O2C Mg3 O4C C7C -163.5(8) 3_666 . . . ? O2C Mg3 O4C C7C 16.5(8) . . . . ? O5 Mg3 O4C C7C -65.9(8) 3_666 . . . ? O5 Mg3 O4C C7C 114.1(8) . . . . ? O1C Mg3 O4C C7C -148.3(10) . . . . ? O1C Mg3 O4C C7C 31.7(10) 3_666 . . . ? O5C Mg3 O4C C7C -163.7(8) 3_666 . . . ? O5C Mg3 O4C C7C 16.3(8) . . . . ? O3C Mg3 O4C C7C -153.6(9) 3_666 . . . ? O3C Mg3 O4C C7C 26.4(9) . . . . ? O4C Mg3 O4C C7C 103(100) 3_666 . . . ? O2C Mg3 O5C C9C 13.1(14) 3_666 . . . ? O2C Mg3 O5C C9C -166.9(14) . . . . ? O5 Mg3 O5C C9C -69.4(11) 3_666 . . . ? O5 Mg3 O5C C9C 110.6(11) . . . . ? O1C Mg3 O5C C9C -156.8(10) . . . . ? O1C Mg3 O5C C9C 23.2(10) 3_666 . . . ? O5C Mg3 O5C C9C 90(100) 3_666 . . . ? O3C Mg3 O5C C9C -152.4(10) 3_666 . . . ? O3C Mg3 O5C C9C 27.6(10) . . . . ? O4C Mg3 O5C C9C 13.4(11) 3_666 . . . ? O4C Mg3 O5C C9C -166.6(11) . . . . ? O2C Mg3 O5C C8C -161.8(9) 3_666 . . . ? O2C Mg3 O5C C8C 18.2(9) . . . . ? O5 Mg3 O5C C8C 115.7(9) 3_666 . . . ? O5 Mg3 O5C C8C -64.3(9) . . . . ? O1C Mg3 O5C C8C 28.3(9) . . . . ? O1C Mg3 O5C C8C -151.7(9) 3_666 . . . ? O5C Mg3 O5C C8C -85(100) 3_666 . . . ? O3C Mg3 O5C C8C 32.7(10) 3_666 . . . ? O3C Mg3 O5C C8C -147.3(10) . . . . ? O4C Mg3 O5C C8C -161.6(8) 3_666 . . . ? O4C Mg3 O5C C8C 18.4(8) . . . . ? C5C O1C C1C C2C -163.1(12) 3_666 . . . ? O3C O1C C1C C2C 158(2) 3_666 . . . ? Mg3 O1C C1C C2C 47.4(12) . . . . ? O3C O1C C1C C5C -39(2) 3_666 . . 3_666 ? Mg3 O1C C1C C5C -149.5(11) . . . 3_666 ? C3C O2C C2C C1C -157.9(12) . . . . ? Mg3 O2C C2C C1C 28.1(13) . . . . ? O1C C1C C2C O2C -47.4(13) . . . . ? C5C C1C C2C O2C -67(2) 3_666 . . . ? C2C O2C C3C C4C 179.0(10) . . . . ? Mg3 O2C C3C C4C -7.9(16) . . . . ? O1C O3C C4C C3C 179(100) 3_666 . . . ? C5C O3C C4C C3C 156.8(11) . . . . ? Mg3 O3C C4C C3C -5.6(17) . . . . ? O2C C3C C4C O3C 7.5(17) . . . . ? C4C O3C C5C O1C 172.9(14) . . . 3_666 ? Mg3 O3C C5C O1C -22.7(9) . . . 3_666 ? C4C O3C C5C C1C -173.7(12) . . . 3_666 ? O1C O3C C5C C1C 13.3(8) 3_666 . . 3_666 ? Mg3 O3C C5C C1C -9.3(12) . . . 3_666 ? C6C O4C C7C C8C -177.6(12) . . . . ? Mg3 O4C C7C C8C -44.9(13) . . . . ? C9C O5C C8C C7C 138.0(13) . . . . ? Mg3 O5C C8C C7C -46.9(13) . . . . ? O4C C7C C8C O5C 55.5(14) . . . . ? C8C O5C C9C C10C 154.5(11) . . . . ? Mg3 O5C C9C C10C -20.5(15) . . . . ? O6 Mg4 O1D C5D -45.8(13) . . . 3 ? O6 Mg4 O1D C5D 134.2(13) 3 . . 3 ? O2D Mg4 O1D C5D -136.1(14) . . . 3 ? O2D Mg4 O1D C5D 43.9(14) 3 . . 3 ? O4D Mg4 O1D C5D -123.1(15) . . . 3 ? O4D Mg4 O1D C5D 56.9(15) 3 . . 3 ? O3D Mg4 O1D C5D -142.3(13) . . . 3 ? O3D Mg4 O1D C5D 37.7(13) 3 . . 3 ? O5D Mg4 O1D C5D 38.6(13) 3 . . 3 ? O5D Mg4 O1D C5D -141.4(13) . . . 3 ? O1D Mg4 O1D C5D 89(55) 3 . . 3 ? O6 Mg4 O1D C1D 61.8(8) . . . . ? O6 Mg4 O1D C1D -118.2(8) 3 . . . ? O2D Mg4 O1D C1D -28.5(8) . . . . ? O2D Mg4 O1D C1D 151.5(8) 3 . . . ? O4D Mg4 O1D C1D -15.5(8) . . . . ? O4D Mg4 O1D C1D 164.5(8) 3 . . . ? O3D Mg4 O1D C1D -34.6(11) . . . . ? O3D Mg4 O1D C1D 145.4(11) 3 . . . ? O5D Mg4 O1D C1D 146.2(9) 3 . . . ? O5D Mg4 O1D C1D -33.8(9) . . . . ? O1D Mg4 O1D C1D -163(53) 3 . . . ? O6 Mg4 O1D O3D -83.6(5) . . . 3 ? O6 Mg4 O1D O3D 96.4(5) 3 . . 3 ? O2D Mg4 O1D O3D -173.9(6) . . . 3 ? O2D Mg4 O1D O3D 6.1(6) 3 . . 3 ? O4D Mg4 O1D O3D -160.9(8) . . . 3 ? O4D Mg4 O1D O3D 19.1(8) 3 . . 3 ? O3D Mg4 O1D O3D 180.0 . . . 3 ? O5D Mg4 O1D O3D 0.8(5) 3 . . 3 ? O5D Mg4 O1D O3D -179.2(5) . . . 3 ? O1D Mg4 O1D O3D 51(52) 3 . . 3 ? O6 Mg4 O2D C2D -94.5(10) . . . . ? O6 Mg4 O2D C2D 85.5(10) 3 . . . ? O2D Mg4 O2D C2D 103(9) 3 . . . ? O4D Mg4 O2D C2D -17.2(9) . . . . ? O4D Mg4 O2D C2D 162.8(9) 3 . . . ? O3D Mg4 O2D C2D 174.4(11) . . . . ? O3D Mg4 O2D C2D -5.6(11) 3 . . . ? O5D Mg4 O2D C2D -9.4(13) 3 . . . ? O5D Mg4 O2D C2D 170.6(13) . . . . ? O1D Mg4 O2D C2D -1.7(10) . . . . ? O1D Mg4 O2D C2D 178.3(10) 3 . . . ? O6 Mg4 O2D C3D 89.8(10) . . . . ? O6 Mg4 O2D C3D -90.2(10) 3 . . . ? O2D Mg4 O2D C3D -73(9) 3 . . . ? O4D Mg4 O2D C3D 167.0(14) . . . . ? O4D Mg4 O2D C3D -13.0(14) 3 . . . ? O3D Mg4 O2D C3D -1.3(10) . . . . ? O3D Mg4 O2D C3D 178.7(10) 3 . . . ? O5D Mg4 O2D C3D 174.8(9) 3 . . . ? O5D Mg4 O2D C3D -5.2(9) . . . . ? O1D Mg4 O2D C3D -177.4(11) . . . . ? O1D Mg4 O2D C3D 2.6(11) 3 . . . ? O6 Mg4 O3D C4D -119.9(9) . . . . ? O6 Mg4 O3D C4D 60.1(9) 3 . . . ? O2D Mg4 O3D C4D -28.9(9) . . . . ? O2D Mg4 O3D C4D 151.1(9) 3 . . . ? O4D Mg4 O3D C4D -35.3(9) . . . . ? O4D Mg4 O3D C4D 144.7(9) 3 . . . ? O3D Mg4 O3D C4D 3(31) 3 . . . ? O5D Mg4 O3D C4D 155.7(8) 3 . . . ? O5D Mg4 O3D C4D -24.3(8) . . . . ? O1D Mg4 O3D C4D -22.9(11) . . . . ? O1D Mg4 O3D C4D 157.1(11) 3 . . . ? O6 Mg4 O3D C5D 111.4(10) . . . . ? O6 Mg4 O3D C5D -68.6(10) 3 . . . ? O2D Mg4 O3D C5D -157.6(11) . . . . ? O2D Mg4 O3D C5D 22.4(11) 3 . . . ? O4D Mg4 O3D C5D -163.9(10) . . . . ? O4D Mg4 O3D C5D 16.1(10) 3 . . . ? O3D Mg4 O3D C5D -125(32) 3 . . . ? O5D Mg4 O3D C5D 27.0(13) 3 . . . ? O5D Mg4 O3D C5D -153.0(13) . . . . ? O1D Mg4 O3D C5D -151.6(10) . . . . ? O1D Mg4 O3D C5D 28.4(10) 3 . . . ? O6 Mg4 O3D O1D 83.0(5) . . . 3 ? O6 Mg4 O3D O1D -97.0(5) 3 . . 3 ? O2D Mg4 O3D O1D 174.0(6) . . . 3 ? O2D Mg4 O3D O1D -6.0(6) 3 . . 3 ? O4D Mg4 O3D O1D 167.6(5) . . . 3 ? O4D Mg4 O3D O1D -12.4(5) 3 . . 3 ? O3D Mg4 O3D O1D -154(29) 3 . . 3 ? O5D Mg4 O3D O1D -1.4(9) 3 . . 3 ? O5D Mg4 O3D O1D 178.6(9) . . . 3 ? O1D Mg4 O3D O1D 180.0 . . . 3 ? O6 Mg4 O4D C7D 116.8(9) . . . . ? O6 Mg4 O4D C7D -63.2(9) 3 . . . ? O2D Mg4 O4D C7D 15.2(9) . . . . ? O2D Mg4 O4D C7D -164.8(9) 3 . . . ? O4D Mg4 O4D C7D -117(2) 3 . . . ? O3D Mg4 O4D C7D 26.7(9) . . . . ? O3D Mg4 O4D C7D -153.3(9) 3 . . . ? O5D Mg4 O4D C7D -159.5(9) 3 . . . ? O5D Mg4 O4D C7D 20.5(9) . . . . ? O1D Mg4 O4D C7D -141.3(11) . . . . ? O1D Mg4 O4D C7D 38.7(11) 3 . . . ? O6 Mg4 O4D C6D -105.8(9) . . . . ? O6 Mg4 O4D C6D 74.2(9) 3 . . . ? O2D Mg4 O4D C6D 152.6(12) . . . . ? O2D Mg4 O4D C6D -27.4(12) 3 . . . ? O4D Mg4 O4D C6D 21(2) 3 . . . ? O3D Mg4 O4D C6D 164.1(9) . . . . ? O3D Mg4 O4D C6D -15.9(9) 3 . . . ? O5D Mg4 O4D C6D -22.1(10) 3 . . . ? O5D Mg4 O4D C6D 157.9(10) . . . . ? O1D Mg4 O4D C6D -4.0(9) . . . . ? O1D Mg4 O4D C6D 176.0(9) 3 . . . ? O6 Mg4 O5D C8D -69.6(8) . . . . ? O6 Mg4 O5D C8D 110.4(8) 3 . . . ? O2D Mg4 O5D C8D 17.5(8) . . . . ? O2D Mg4 O5D C8D -162.5(8) 3 . . . ? O4D Mg4 O5D C8D 13.2(8) . . . . ? O4D Mg4 O5D C8D -166.8(8) 3 . . . ? O3D Mg4 O5D C8D -155.7(12) . . . . ? O3D Mg4 O5D C8D 24.3(12) 3 . . . ? O5D Mg4 O5D C8D 55(45) 3 . . . ? O1D Mg4 O5D C8D 25.3(9) . . . . ? O1D Mg4 O5D C8D -154.7(9) 3 . . . ? O6 Mg4 O5D C9D 71.0(10) . . . . ? O6 Mg4 O5D C9D -109.0(10) 3 . . . ? O2D Mg4 O5D C9D 158.1(12) . . . . ? O2D Mg4 O5D C9D -21.9(12) 3 . . . ? O4D Mg4 O5D C9D 153.8(10) . . . . ? O4D Mg4 O5D C9D -26.2(10) 3 . . . ? O3D Mg4 O5D C9D -15.1(9) . . . . ? O3D Mg4 O5D C9D 164.9(9) 3 . . . ? O5D Mg4 O5D C9D -164(46) 3 . . . ? O1D Mg4 O5D C9D 165.8(9) . . . . ? O1D Mg4 O5D C9D -14.2(9) 3 . . . ? C5D O1D C1D C2D 174.3(14) 3 . . . ? O3D O1D C1D C2D 130.8(16) 3 . . . ? Mg4 O1D C1D C2D 49.6(12) . . . . ? O3D O1D C1D C5D -43.5(18) 3 . . 3 ? Mg4 O1D C1D C5D -124.7(13) . . . 3 ? C3D O2D C2D C1D -155.4(12) . . . . ? Mg4 O2D C2D C1D 28.6(15) . . . . ? O1D C1D C2D O2D -47.8(14) . . . . ? C5D C1D C2D O2D -42(2) 3 . . . ? C2D O2D C3D C4D -148.7(12) . . . . ? Mg4 O2D C3D C4D 27.4(15) . . . . ? C5D O3D C4D C3D -177.2(13) . . . . ? O1D O3D C4D C3D 162(2) 3 . . . ? Mg4 O3D C4D C3D 51.7(13) . . . . ? O2D C3D C4D O3D -47.7(15) . . . . ? C4D O3D C5D O1D -168.8(12) . . . 3 ? Mg4 O3D C5D O1D -38.5(12) . . . 3 ? C4D O3D C5D C1D -149.6(12) . . . 3 ? O1D O3D C5D C1D 19.1(9) 3 . . 3 ? Mg4 O3D C5D C1D -19.4(16) . . . 3 ? C7D O4D C6D C10D 171.3(11) . . . 3 ? Mg4 O4D C6D C10D 32.1(13) . . . 3 ? C6D O4D C7D C8D 176.0(12) . . . . ? Mg4 O4D C7D C8D -46.7(12) . . . . ? C9D O5D C8D C7D 177.4(12) . . . . ? Mg4 O5D C8D C7D -39.9(13) . . . . ? O4D C7D C8D O5D 53.2(14) . . . . ? C8D O5D C9D C10D -176.9(13) . . . . ? Mg4 O5D C9D C10D 42.3(15) . . . . ? O5D C9D C10D C6D -71(2) . . . 3 ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A O1 H12 O19 0.99 1.77 2.745(8) 166.9 2_545 O1 H11 O13 1.03 1.70 2.728(7) 175.2 2_545 O2 H22 O14 0.84 1.90 2.720(7) 164.0 1_545 O2 H21 O9 0.91 1.99 2.875(9) 161.4 3_556 O3 H31 O12 0.99 1.77 2.743(6) 170.0 1_455 O3 H32 O16 0.81 2.16 2.916(6) 154.1 1_455 O4 H42 O16 0.98 1.84 2.797(7) 166.8 2_545 O4 H41 O22 0.95 1.81 2.752(6) 169.8 2_545 O5 H51 O23 0.85 1.94 2.772(6) 164.5 4_566 O6 H61 O21 0.76 2.14 2.840(8) 153.0 1_545 O6 H62 O7 0.90 1.86 2.706(7) 154.5 2_545 _diffrn_measured_fraction_theta_max 0.992 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.992 _refine_diff_density_max 0.594 _refine_diff_density_min -1.370 _refine_diff_density_rms 0.111 #===END Compound 2 data_mgno318 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C12 H36 Mg N2 O18' _chemical_formula_weight 520.74 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' 'O' 'O' 0.0106 0.0060 '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' 'Mg' 'Mg' 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P21/n loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 7.1335(4) _cell_length_b 16.0595(11) _cell_length_c 20.8953(10) _cell_angle_alpha 90.00 _cell_angle_beta 99.306(2) _cell_angle_gamma 90.00 _cell_volume 2362.3(2) _cell_formula_units_Z 4 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used n/a _cell_measurement_theta_min n/a _cell_measurement_theta_max n/a _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.05 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.464 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1112 _exptl_absorpt_coefficient_mu 0.161 _exptl_absorpt_correction_type Scalepack _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 123(2) _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type KappaCCD _diffrn_measurement_method '2o phi frames' _diffrn_detector_area_resol_mean ? _diffrn_standards_number n/a _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 20656 _diffrn_reflns_av_R_equivalents 0.074 _diffrn_reflns_av_sigmaI/netI 0.0653 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 3.79 _diffrn_reflns_theta_max 26.00 _reflns_number_total 4582 _reflns_number_gt 3467 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement Denzo-smn _computing_data_reduction Denzo-smn _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Res2ins (Barbour, 1997)' _computing_publication_material ? _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^)+(0.0378P)^2^+1.0011P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0049(9) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 4582 _refine_ls_number_parameters 299 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0673 _refine_ls_R_factor_gt 0.0458 _refine_ls_wR_factor_ref 0.1157 _refine_ls_wR_factor_gt 0.1052 _refine_ls_goodness_of_fit_ref 1.049 _refine_ls_restrained_S_all 1.049 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Mg1 Mg 0.26994(10) 0.24390(4) 0.08975(3) 0.01950(18) Uani 1 1 d . . . O1 O -0.0147(2) 0.27176(9) 0.07703(7) 0.0240(3) Uani 1 1 d . . . H12 H -0.1075 0.2696 0.0423 0.029 Uiso 1 1 d R . . H11 H -0.0764 0.3045 0.1070 0.029 Uiso 1 1 d R . . O2 O 0.5475(2) 0.20695(9) 0.09776(7) 0.0238(3) Uani 1 1 d . . . H22 H 0.6380 0.2166 0.1375 0.029 Uiso 1 1 d R . . H21 H 0.5980 0.1735 0.0659 0.029 Uiso 1 1 d R . . O3 O 0.3126(2) 0.29728(10) 0.17866(7) 0.0263(4) Uani 1 1 d . . . H32 H 0.2852 0.3605 0.1809 0.032 Uiso 1 1 d R . . H31 H 0.3456 0.2742 0.2194 0.032 Uiso 1 1 d R . . O4 O 0.2002(2) 0.12728(9) 0.12051(7) 0.0256(4) Uani 1 1 d . . . H42 H 0.2682 0.1041 0.1533 0.031 Uiso 1 1 d R . . H41 H 0.0781 0.1180 0.1235 0.031 Uiso 1 1 d R . . O5 O 0.3362(2) 0.35967(9) 0.05324(7) 0.0247(3) Uani 1 1 d . . . H52 H 0.4593 0.3735 0.0481 0.030 Uiso 1 1 d R . . H51 H 0.2844 0.3564 0.0106 0.030 Uiso 1 1 d R . . O6 O 0.2169(2) 0.19968(9) -0.00885(7) 0.0236(3) Uani 1 1 d . . . O7 O 0.1628(2) 0.31401(9) -0.06634(7) 0.0281(4) Uani 1 1 d . . . O8 O 0.1231(2) 0.19349(10) -0.11257(7) 0.0314(4) Uani 1 1 d . . . O9 O -0.7462(3) 0.47387(12) 0.19139(8) 0.0400(4) Uani 1 1 d . . . O10 O -0.8595(2) 0.55009(10) 0.26236(8) 0.0341(4) Uani 1 1 d . . . O11 O -0.7235(3) 0.43189(12) 0.29030(9) 0.0489(5) Uani 1 1 d . . . N1 N 0.1671(2) 0.23588(11) -0.06284(8) 0.0224(4) Uani 1 1 d . . . N2 N -0.7752(3) 0.48426(12) 0.24796(9) 0.0286(4) Uani 1 1 d . . . O1A O -0.2635(2) 0.26058(10) -0.04216(7) 0.0265(4) Uani 1 1 d . . . O2A O -0.3105(2) 0.09516(10) 0.01041(7) 0.0285(4) Uani 1 1 d . . . O3A O -0.1614(2) 0.07501(9) 0.14304(8) 0.0277(4) Uani 1 1 d . . . O4A O -0.1960(2) 0.21761(10) 0.21921(7) 0.0276(4) Uani 1 1 d . . . O5A O -0.1723(2) 0.37875(10) 0.16307(7) 0.0294(4) Uani 1 1 d . . . O6A O -0.2998(2) 0.40952(10) 0.02932(7) 0.0268(4) Uani 1 1 d . . . C1A C -0.3376(3) 0.18951(15) -0.07933(11) 0.0302(5) Uani 1 1 d . . . H1A2 H -0.3127 0.1951 -0.1244 0.036 Uiso 1 1 calc R . . H1A1 H -0.4768 0.1864 -0.0806 0.036 Uiso 1 1 calc R . . C2A C -0.2470(3) 0.11208(15) -0.04996(11) 0.0296(5) Uani 1 1 d . . . H2A2 H -0.2803 0.0648 -0.0800 0.036 Uiso 1 1 calc R . . H2A1 H -0.1072 0.1186 -0.0426 0.036 Uiso 1 1 calc R . . C3A C -0.2323(4) 0.01876(15) 0.03752(13) 0.0366(6) Uani 1 1 d . . . H3A2 H -0.0940 0.0174 0.0366 0.044 Uiso 1 1 calc R . . H3A1 H -0.2918 -0.0286 0.0115 0.044 Uiso 1 1 calc R . . C4A C -0.2668(4) 0.01096(14) 0.10537(12) 0.0338(6) Uani 1 1 d . . . H4A2 H -0.4040 0.0171 0.1070 0.041 Uiso 1 1 calc R . . H4A1 H -0.2251 -0.0445 0.1229 0.041 Uiso 1 1 calc R . . C5A C -0.1851(3) 0.07011(15) 0.20942(11) 0.0314(5) Uani 1 1 d . . . H5A2 H -0.1235 0.0189 0.2292 0.038 Uiso 1 1 calc R . . H5A1 H -0.3220 0.0674 0.2124 0.038 Uiso 1 1 calc R . . C6A C -0.0989(3) 0.14430(16) 0.24504(11) 0.0322(6) Uani 1 1 d . . . H6A2 H -0.1078 0.1391 0.2917 0.039 Uiso 1 1 calc R . . H6A1 H 0.0371 0.1481 0.2408 0.039 Uiso 1 1 calc R . . C7A C -0.1169(3) 0.28831(15) 0.25490(11) 0.0308(5) Uani 1 1 d . . . H7A2 H 0.0210 0.2912 0.2535 0.037 Uiso 1 1 calc R . . H7A1 H -0.1338 0.2826 0.3008 0.037 Uiso 1 1 calc R . . C8A C -0.2100(3) 0.36606(15) 0.22753(11) 0.0310(5) Uani 1 1 d . . . H8A2 H -0.3488 0.3622 0.2269 0.037 Uiso 1 1 calc R . . H8A1 H -0.1614 0.4140 0.2551 0.037 Uiso 1 1 calc R . . C9A C -0.2369(4) 0.45813(14) 0.13848(12) 0.0336(6) Uani 1 1 d . . . H9A2 H -0.1742 0.5026 0.1670 0.040 Uiso 1 1 calc R . . H9A1 H -0.3758 0.4628 0.1373 0.040 Uiso 1 1 calc R . . C10A C -0.1905(4) 0.46777(14) 0.07174(12) 0.0337(6) Uani 1 1 d . . . H10B H -0.2199 0.5252 0.0560 0.040 Uiso 1 1 calc R . . H10A H -0.0533 0.4576 0.0723 0.040 Uiso 1 1 calc R . . C11A C -0.2464(4) 0.40894(15) -0.03340(11) 0.0322(6) Uani 1 1 d . . . H11B H -0.1066 0.4045 -0.0293 0.039 Uiso 1 1 calc R . . H11A H -0.2867 0.4616 -0.0562 0.039 Uiso 1 1 calc R . . C12A C -0.3382(3) 0.33655(15) -0.07172(11) 0.0308(5) Uani 1 1 d . . . H12B H -0.4775 0.3384 -0.0729 0.037 Uiso 1 1 calc R . . H12A H -0.3127 0.3395 -0.1168 0.037 Uiso 1 1 calc R . . O1S O 0.3825(2) 0.21133(11) 0.29049(7) 0.0334(4) Uani 1 1 d . . . H1S2 H 0.4659 0.2370 0.3213 0.040 Uiso 1 1 d R . . H1S1 H 0.3910 0.1547 0.2882 0.040 Uiso 1 1 d 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 Mg1 0.0178(4) 0.0215(4) 0.0198(4) 0.0006(3) 0.0046(3) 0.0014(3) O1 0.0182(7) 0.0313(8) 0.0226(7) -0.0033(6) 0.0039(6) 0.0037(6) O2 0.0199(8) 0.0280(8) 0.0237(7) -0.0050(6) 0.0040(6) 0.0040(6) O3 0.0282(8) 0.0290(8) 0.0213(7) -0.0024(6) 0.0033(6) 0.0015(7) O4 0.0202(8) 0.0270(8) 0.0301(8) 0.0076(6) 0.0056(6) 0.0008(6) O5 0.0226(8) 0.0254(8) 0.0269(8) 0.0022(6) 0.0065(6) -0.0017(6) O6 0.0260(8) 0.0246(8) 0.0198(7) 0.0014(6) 0.0028(6) 0.0021(7) O7 0.0299(9) 0.0238(8) 0.0296(8) 0.0041(6) 0.0017(7) -0.0011(7) O8 0.0390(10) 0.0356(9) 0.0192(8) -0.0054(7) 0.0035(7) 0.0037(8) O9 0.0459(11) 0.0461(11) 0.0298(9) -0.0078(8) 0.0114(8) 0.0019(9) O10 0.0307(9) 0.0320(9) 0.0395(10) -0.0108(7) 0.0056(7) 0.0045(7) O11 0.0680(14) 0.0380(11) 0.0408(10) 0.0071(8) 0.0090(10) 0.0088(10) N1 0.0187(9) 0.0276(10) 0.0221(9) 0.0019(7) 0.0068(7) 0.0021(8) N2 0.0248(10) 0.0295(10) 0.0318(11) -0.0056(8) 0.0054(8) -0.0040(9) O1A 0.0260(8) 0.0297(9) 0.0230(8) 0.0019(6) 0.0015(6) 0.0011(7) O2A 0.0278(9) 0.0274(8) 0.0330(9) -0.0044(7) 0.0134(7) 0.0012(7) O3A 0.0238(8) 0.0257(8) 0.0347(9) 0.0037(7) 0.0082(7) -0.0020(7) O4A 0.0260(8) 0.0318(9) 0.0241(8) 0.0006(6) 0.0010(6) 0.0001(7) O5A 0.0323(9) 0.0266(8) 0.0313(9) -0.0038(7) 0.0106(7) 0.0025(7) O6A 0.0243(8) 0.0263(8) 0.0305(8) 0.0028(6) 0.0071(7) -0.0028(7) C1A 0.0218(11) 0.0441(14) 0.0249(11) -0.0082(10) 0.0043(9) -0.0040(11) C2A 0.0258(12) 0.0346(13) 0.0310(12) -0.0099(10) 0.0120(10) -0.0049(10) C3A 0.0393(15) 0.0225(12) 0.0502(15) -0.0064(11) 0.0141(12) 0.0028(11) C4A 0.0361(14) 0.0207(12) 0.0470(14) 0.0011(10) 0.0136(11) -0.0028(10) C5A 0.0260(12) 0.0335(13) 0.0360(13) 0.0140(10) 0.0087(10) 0.0011(10) C6A 0.0268(12) 0.0424(14) 0.0270(12) 0.0113(10) 0.0033(10) 0.0039(11) C7A 0.0235(12) 0.0477(15) 0.0214(11) -0.0070(10) 0.0045(9) -0.0032(11) C8A 0.0260(12) 0.0385(14) 0.0300(12) -0.0117(10) 0.0091(10) -0.0012(10) C9A 0.0342(14) 0.0225(12) 0.0426(14) -0.0082(10) 0.0018(11) 0.0018(10) C10A 0.0321(13) 0.0189(11) 0.0488(15) 0.0015(10) 0.0024(11) -0.0055(10) C11A 0.0304(13) 0.0339(13) 0.0346(13) 0.0109(10) 0.0128(11) 0.0029(11) C12A 0.0268(12) 0.0436(14) 0.0236(11) 0.0108(10) 0.0087(10) 0.0092(11) O1S 0.0330(9) 0.0403(10) 0.0255(8) -0.0007(7) 0.0008(7) -0.0045(8) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Mg1 O3 2.0239(16) . ? Mg1 O2 2.0478(16) . ? Mg1 O1 2.0540(16) . ? Mg1 O4 2.0668(16) . ? Mg1 O5 2.0924(16) . ? Mg1 O6 2.1541(15) . ? O6 N1 1.268(2) . ? O7 N1 1.257(2) . ? O8 N1 1.239(2) . ? O9 N2 1.244(2) . ? O10 N2 1.276(2) . ? O11 N2 1.233(3) . ? O1A C12A 1.431(3) . ? O1A C1A 1.433(3) . ? O2A C3A 1.426(3) . ? O2A C2A 1.433(3) . ? O3A C5A 1.426(3) . ? O3A C4A 1.432(3) . ? O4A C7A 1.424(3) . ? O4A C6A 1.427(3) . ? O5A C9A 1.423(3) . ? O5A C8A 1.430(3) . ? O6A C11A 1.423(3) . ? O6A C10A 1.430(3) . ? C1A C2A 1.487(3) . ? C3A C4A 1.483(4) . ? C5A C6A 1.485(3) . ? C7A C8A 1.485(3) . ? C9A C10A 1.492(4) . ? C11A C12A 1.501(3) . ? 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 O3 Mg1 O2 92.75(6) . . ? O3 Mg1 O1 91.44(7) . . ? O2 Mg1 O1 175.01(7) . . ? O3 Mg1 O4 96.10(7) . . ? O2 Mg1 O4 89.44(7) . . ? O1 Mg1 O4 87.42(7) . . ? O3 Mg1 O5 87.08(7) . . ? O2 Mg1 O5 90.85(7) . . ? O1 Mg1 O5 92.07(7) . . ? O4 Mg1 O5 176.79(7) . . ? O3 Mg1 O6 174.09(7) . . ? O2 Mg1 O6 90.03(6) . . ? O1 Mg1 O6 86.04(6) . . ? O4 Mg1 O6 89.13(6) . . ? O5 Mg1 O6 87.67(6) . . ? N1 O6 Mg1 132.88(13) . . ? O8 N1 O7 119.93(17) . . ? O8 N1 O6 119.39(17) . . ? O7 N1 O6 120.68(17) . . ? O11 N2 O9 120.9(2) . . ? O11 N2 O10 119.6(2) . . ? O9 N2 O10 119.5(2) . . ? C12A O1A C1A 111.48(16) . . ? C3A O2A C2A 110.72(18) . . ? C5A O3A C4A 111.15(18) . . ? C7A O4A C6A 109.45(16) . . ? C9A O5A C8A 111.62(17) . . ? C11A O6A C10A 112.02(18) . . ? O1A C1A C2A 110.16(17) . . ? O2A C2A C1A 110.11(19) . . ? O2A C3A C4A 109.73(19) . . ? O3A C4A C3A 108.14(19) . . ? O3A C5A C6A 109.80(19) . . ? O4A C6A C5A 109.64(18) . . ? O4A C7A C8A 110.76(17) . . ? O5A C8A C7A 110.01(18) . . ? O5A C9A C10A 108.81(19) . . ? O6A C10A C9A 109.28(19) . . ? O6A C11A C12A 109.75(19) . . ? O1A C12A C11A 109.28(17) . . ? 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 O3 Mg1 O6 N1 1.1(8) . . . . ? O2 Mg1 O6 N1 -117.06(18) . . . . ? O1 Mg1 O6 N1 66.02(18) . . . . ? O4 Mg1 O6 N1 153.50(18) . . . . ? O5 Mg1 O6 N1 -26.21(18) . . . . ? Mg1 O6 N1 O8 -170.96(14) . . . . ? Mg1 O6 N1 O7 9.4(3) . . . . ? C12A O1A C1A C2A 175.99(19) . . . . ? C3A O2A C2A C1A 177.02(18) . . . . ? O1A C1A C2A O2A 69.9(2) . . . . ? C2A O2A C3A C4A 168.51(19) . . . . ? C5A O3A C4A C3A -178.80(19) . . . . ? O2A C3A C4A O3A -65.7(3) . . . . ? C4A O3A C5A C6A -171.48(19) . . . . ? C7A O4A C6A C5A 178.10(19) . . . . ? O3A C5A C6A O4A 63.1(2) . . . . ? C6A O4A C7A C8A 177.79(19) . . . . ? C9A O5A C8A C7A -171.98(19) . . . . ? O4A C7A C8A O5A -64.2(2) . . . . ? C8A O5A C9A C10A 179.11(19) . . . . ? C11A O6A C10A C9A -173.30(19) . . . . ? O5A C9A C10A O6A 66.5(2) . . . . ? C10A O6A C11A C12A 169.50(18) . . . . ? C1A O1A C12A C11A -176.22(19) . . . . ? O6A C11A C12A O1A -65.6(2) . . . . ? _diffrn_measured_fraction_theta_max 0.986 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.986 _refine_diff_density_max 0.180 _refine_diff_density_min -0.284 _refine_diff_density_rms 0.052 #===END Compound 3 data_ca15n _audit_creation_date 98-11-10 _audit_creation_method from_xtal_archive_file_using_CIFIO _audit_update_record ? _chemical_compound_source ? #ActaC _chemical_name_systematic ? #ActaC _chemical_name_common ? #ActaC _chemical_formula_analytical ? #ActaC _chemical_formula_moiety ? #ActaC _chemical_formula_structural ? #ActaC _chemical_formula_sum ? #ActaC _chemical_formula_weight ? #ActaC _chemical_melting_point ? #ActaC _computing_data_collection ? #ActaC _computing_cell_refinement ? #ActaC _computing_data_reduction xtal_DIFDAT_SORTRF_ADDREF_ABSORB #ActaC _computing_structure_solution xtal_SIMPEL #ActaC _computing_structure_refinement xtal_CRYLSQ #ActaC _computing_molecular_graphics xtal #ActaC _computing_publication_material xtal_CIFIO #ActaC _cell_length_a 15.2209(13) #ActaC _cell_length_b 13.473(2) #ActaC _cell_length_c 16.0285(19) #ActaC _cell_angle_alpha 90.00000 #ActaC _cell_angle_beta 90.00000 #ActaC _cell_angle_gamma 90.00000 #ActaC _cell_volume 3286.9(7) #ActaC _cell_formula_units_Z ? #ActaC _cell_measurement_temperature 293 #ActaC _cell_measurement_reflns_used ? #ActaC _cell_measurement_theta_min ? #ActaC _cell_measurement_theta_max ? #ActaC _cell_special_details #ActaC ; ? ; _symmetry_cell_setting orthorhombic #ActaC _symmetry_space_group_name_H-M p_b_c_a #ActaC _symmetry_space_group_name_Hall -p_2ac_2ab #ActaC loop_ _symmetry_equiv_pos_as_xyz #ActaC +x,+y,+z 1/2-x,-y,1/2+z 1/2+x,1/2-y,-z -x,1/2+y,1/2-z -x,-y,-z 1/2+x,+y,1/2-z 1/2-x,1/2+y,+z +x,1/2-y,1/2+z _exptl_crystal_description ? #ActaC _exptl_crystal_preparation ? _exptl_crystal_colour ? #ActaC _exptl_crystal_size_max ? #ActaC _exptl_crystal_size_mid ? #ActaC _exptl_crystal_size_min ? #ActaC _exptl_crystal_density_diffrn 1.553 #ActaC _exptl_crystal_density_meas ? #ActaC _exptl_crystal_density_method ? #ActaC _exptl_crystal_F_000 1616 #ActaC _exptl_absorpt_process_details ? _exptl_absorpt_coefficient_mu ? #ActaC _exptl_absorpt_correction_type ? #ActaC _exptl_absorpt_correction_T_min ? #ActaC _exptl_absorpt_correction_T_max ? #ActaC _exptl_special_details #ActaC ; ? ; _diffrn_special_details ; ? ; _diffrn_ambient_temperature 293 #ActaC _diffrn_radiation_wavelength ? #ActaC _diffrn_radiation_type xray_tube #ActaC _diffrn_radiation_source ? #ActaC _diffrn_radiation_monochromator ? #ActaC _diffrn_radiation_detector ? #ActaC _diffrn_measurement_device CAD4 #ActaC _diffrn_measurement_method ? #ActaC _diffrn_standards_number ? #ActaC _diffrn_standards_interval_count ? #ActaC _diffrn_standards_interval_time ? #ActaC _diffrn_standards_decay_% ? #ActaC loop_ _diffrn_standard_refln_index_h #ActaC _diffrn_standard_refln_index_k #ActaC _diffrn_standard_refln_index_l #ActaC ? ? ? loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _diffrn_reflns_number 3256 #ActaC _diffrn_reflns_av_R_equivalents ? #ActaC _diffrn_reflns_av_sigmaI/netI .052 #ActaC _diffrn_reflns_limit_h_min 0 #ActaC _diffrn_reflns_limit_h_max 18 #ActaC _diffrn_reflns_limit_k_min 0 #ActaC _diffrn_reflns_limit_k_max 16 #ActaC _diffrn_reflns_limit_l_min -18 #ActaC _diffrn_reflns_limit_l_max 0 #ActaC _diffrn_reflns_theta_min 2.39 #ActaC _diffrn_reflns_theta_max 24.96 #ActaC _diffrn_reflns_reduction_process perpendicular_monochr_Lp #ActaC loop_ _atom_type_symbol #ActaC _atom_type_description #ActaC _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real #ActaC _atom_type_scat_dispersion_imag #ActaC _atom_type_scat_source #ActaC C ? 0 80 .002 .002 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 H ? 0 160 0 0 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 O ? 0 88 .008 .006 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 N ? 0 16 .004 .003 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 Ca ? 0 8 .203 .306 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 loop_ _atom_site_label #ActaC _atom_site_fract_x #ActaC _atom_site_fract_y #ActaC _atom_site_fract_z #ActaC _atom_site_U_iso_or_equiv #ActaC _atom_site_thermal_displace_type #ActaC _atom_site_calc_flag #ActaC _atom_site_calc_attached_atom #ActaC Ca1 .43278(6) .77472(8) .32402(7) .0402(5) Uani ? ? N1 .3358(3) .8926(4) .4407(3) .067(3) Uani ? ? O1 .3983(3) .9299(3) .4011(3) .075(3) Uani ? ? O2 .3119(3) .8060(3) .4222(3) .076(3) Uani ? ? O3 .2972(3) .9395(4) .4952(3) .108(4) Uani ? ? N2 .3792(3) .9215(3) .1995(3) .049(3) Uani ? ? O4 .4594(2) .9135(3) .2172(2) .057(2) Uani ? ? O5 .3285(2) .8585(3) .2317(3) .063(3) Uani ? ? O6 .3518(3) .9873(3) .1541(2) .068(3) Uani ? ? O1a .5935(2) .7954(3) .3090(2) .056(2) Uani ? ? O2a .4967(2) .6860(2) .2013(2) .050(2) Uani ? ? O3a .3367(2) .6392(3) .2649(2) .054(2) Uani ? ? O4a .4209(2) .6194(3) .4113(2) .057(3) Uani ? ? O5a .5218(2) .7739(3) .4611(2) .061(3) Uani ? ? C1a .6301(3) .7651(4) .2311(3) .055(3) Uani ? ? C2a .5897(3) .6710(4) .2032(3) .054(4) Uani ? ? C3a .4494(4) .6054(4) .1621(4) .058(4) Uani ? ? C4a .3537(4) .6251(4) .1781(4) .064(4) Uani ? ? C5a .3316(4) .5474(4) .3108(4) .073(4) Uani ? ? C6a .3396(4) .5690(5) .3993(5) .076(5) Uani ? ? C7a .4449(5) .6322(5) .4975(4) .077(5) Uani ? ? C8a .5309(5) .6796(5) .5002(4) .078(5) Uani ? ? C9a .6026(5) .8274(6) .4513(4) .084(5) Uani ? ? C10a .6513(4) .7928(5) .3777(4) .076(5) Uani ? ? H1aa .69963 .75939 .23572 .03500 Uiso ? ? H1ab .61800 .81960 .18418 .03500 Uiso ? ? H2aa .60522 .61195 .24928 .03500 Uiso ? ? H2ab .61413 .64289 .14691 .03500 Uiso ? ? H3aa .46740 .53713 .18884 .03500 Uiso ? ? H3ab .46187 .60327 .09879 .03500 Uiso ? ? H4aa .31616 .56500 .15704 .03500 Uiso ? ? H4ab .33455 .68868 .14633 .03500 Uiso ? ? H5aa .38032 .50013 .29238 .03500 Uiso ? ? H5ab .26968 .51462 .29861 .03500 Uiso ? ? H6aa .33671 .50327 .43434 .03500 Uiso ? ? H6ab .28659 .61452 .41963 .03500 Uiso ? ? H7aa .44683 .56192 .52614 .03500 Uiso ? ? H7ab .39801 .67527 .52691 .03500 Uiso ? ? H8aa .57949 .63766 .46911 .03500 Uiso ? ? H8ab .55299 .68877 .56263 .03500 Uiso ? ? H9aa .64033 .81619 .50576 .03500 Uiso ? ? H9ab .58788 .90255 .44680 .03500 Uiso ? ? H10aa .67555 .72089 .38492 .03500 Uiso ? ? H10ab .70598 .83993 .36544 .03500 Uiso ? ? loop_ _atom_site_aniso_label #ActaC _atom_site_aniso_U_11 #ActaC _atom_site_aniso_U_22 #ActaC _atom_site_aniso_U_33 #ActaC _atom_site_aniso_U_12 #ActaC _atom_site_aniso_U_13 #ActaC _atom_site_aniso_U_23 #ActaC Ca1 .0322(5) .0385(6) .0499(6) -.0004(5) .0056(6) -.0009(6) N1 .073(3) .077(4) .053(3) .043(3) -.007(3) .002(3) O1 .093(3) .055(3) .078(3) .008(2) .002(3) -.006(2) O2 .065(3) .069(3) .095(3) .011(2) .029(3) .007(2) O3 .116(4) .139(5) .067(3) .078(3) .001(3) -.025(3) N2 .053(3) .047(3) .047(3) .012(2) -.003(2) -.016(2) O4 .040(2) .057(2) .074(3) -.0004(18) .001(2) .007(2) O5 .041(2) .057(2) .091(3) -.010(2) -.010(2) .013(2) O6 .081(3) .060(3) .062(3) .024(2) -.006(2) .009(2) O1a .0337(18) .090(3) .046(2) .0041(18) -.0055(18) -.007(2) O2a .0371(19) .045(2) .069(3) .0003(17) .001(2) -.0099(19) O3a .037(2) .043(2) .081(3) -.0029(17) .001(2) -.006(2) O4a .055(2) .053(3) .062(3) -.009(2) .013(2) .0077(19) O5a .067(3) .067(3) .049(2) -.008(2) .004(2) .008(2) C1a .032(3) .085(4) .048(3) .001(3) .004(3) -.002(3) C2a .041(3) .060(4) .060(4) .013(3) .010(3) -.000(3) C3a .063(4) .048(3) .065(4) .001(3) -.003(3) -.021(3) C4a .056(4) .050(4) .086(5) -.000(3) -.018(4) -.017(4) C5a .051(3) .047(4) .121(6) -.016(3) .005(4) -.001(4) C6a .060(4) .053(4) .113(6) -.010(3) .028(4) .017(4) C7a .115(6) .056(4) .060(4) .009(4) .026(4) .019(3) C8a .102(6) .084(5) .046(4) .005(4) -.014(4) .010(4) C9a .082(5) .119(6) .052(4) -.038(5) -.009(4) -.004(4) C10a .043(3) .127(6) .060(4) -.013(4) -.010(3) .013(4) _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _refine_special_details sfls:_F____sigma_weight_atomblock_matrix _refine_ls_structure_factor_coef F #ActaC _refine_ls_matrix_type atomblock #ActaC _refine_ls_weighting_scheme sigma #ActaC _refine_ls_hydrogen_treatment ? #ActaC _refine_ls_extinction_method none #ActaC _refine_ls_extinction_coef .00000 #ActaC _refine_ls_extinction_expression ? _refine_ls_abs_structure_details none #ActaC _refine_ls_abs_structure_Flack 0 #ActaC _refine_ls_number_reflns 1460 #ActaC _refine_ls_number_parameters 218 #ActaC _refine_ls_number_restraints 0 #ActaC _refine_ls_number_constraints 0 #ActaC _refine_ls_R_factor_all .143 #ActaC _refine_ls_R_factor_obs .046 #ActaC _refine_ls_wR_factor_all .058 #ActaC _refine_ls_wR_factor_obs .054 #ActaC _refine_ls_goodness_of_fit_all 1.867 #ActaC _refine_ls_goodness_of_fit_obs 2.549 #ActaC _refine_ls_shift/esd_max 1.024 #ActaC _refine_ls_shift/esd_mean .146 #ActaC _refine_diff_density_min -.791 #ActaC _refine_diff_density_max .728 #ActaC _geom_special_details ? #ActaC loop_ _geom_bond_atom_site_label_1 #ActaC _geom_bond_atom_site_label_2 #ActaC _geom_bond_distance #ActaC _geom_bond_site_symmetry_1 #ActaC _geom_bond_site_symmetry_2 #ActaC _geom_bond_publ_flag #ActaC ? ? ? ? ? ? loop_ _geom_contact_atom_site_label_1 #ActaC _geom_contact_atom_site_label_2 #ActaC _geom_contact_distance #ActaC _geom_contact_site_symmetry_1 #ActaC _geom_contact_site_symmetry_2 #ActaC _geom_contact_publ_flag #ActaC ? ? ? ? ? ? loop_ _geom_angle_atom_site_label_1 #ActaC _geom_angle_atom_site_label_2 #ActaC _geom_angle_atom_site_label_3 #ActaC _geom_angle #ActaC _geom_angle_site_symmetry_1 #ActaC _geom_angle_site_symmetry_2 #ActaC _geom_angle_site_symmetry_3 #ActaC _geom_angle_publ_flag #ActaC ? ? ? ? ? ? ? ? loop_ _geom_torsion_atom_site_label_1 #ActaC _geom_torsion_atom_site_label_2 #ActaC _geom_torsion_atom_site_label_3 #ActaC _geom_torsion_atom_site_label_4 #ActaC _geom_torsion #ActaC _geom_torsion_site_symmetry_1 #ActaC _geom_torsion_site_symmetry_2 #ActaC _geom_torsion_site_symmetry_3 #ActaC _geom_torsion_site_symmetry_4 #ActaC _geom_torsion_publ_flag #ActaC ? ? ? ? ? ? ? ? ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 18 _reflns_limit_k_min 0 _reflns_limit_k_max 16 _reflns_limit_l_min -18 _reflns_limit_l_max 0 _reflns_number_total 2874 #ActaC _reflns_number_observed 1465 #ActaC _reflns_observed_criterion refl_observed_if_F____>_.000_sigma(F___) _reflns_d_resolution_high .842 _reflns_d_resolution_low 8.523 loop_ _reflns_scale_group_code _reflns_scale_meas_F ? 2.9128 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_calc _refln_F_sigma _refln_observed_status _refln_scale_group_code ? ? ? ? ? ? ? ? _publ_requested_journal ? #ActaC _publ_requested_coeditor_name ? #ActaC _publ_contact_author #ActaC ; ? name ? institute ? department ? address ? city ? country ; _publ_contact_letter #ActaC ; ? letter to co-editor ; _publ_contact_author_phone ? #ActaC _publ_contact_author_fax ? #ActaC _publ_contact_author_email ? #ActaC loop_ _publ_author_name #ActaC _publ_author_address #ActaC '? surname, initials' ; ? institute ? department ? address ? city ? country ; _publ_section_title #ActaC ; ? ; _publ_section_abstract #ActaC ; ? ; _publ_section_comment #ActaC ; ? ; _publ_section_experimental #ActaC ; ? ; _publ_section_references #ActaC ; ? ; _publ_section_figure_captions #ActaC ; ? ; _publ_section_acknowledgements #ActaC ; ? ; #============================================================================== # (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #===END Compound 4 data_15srn _audit_creation_date 98-08-25 _audit_creation_method from_xtal_archive_file_using_CIFIO _audit_update_record ? _chemical_compound_source ? #ActaC _chemical_name_systematic ? #ActaC _chemical_name_common Strontium nitrate monohydrate 15-crown-5 _chemical_formula_analytical C10H22N2O12Sr #ActaC _chemical_formula_moiety C10H22N2O12Sr #ActaC _chemical_formula_structural C10H22N2O12Sr #ActaC _chemical_formula_sum ? #ActaC _chemical_formula_weight 449.91 #ActaC _chemical_melting_point ? #ActaC _computing_data_collection Enraf-Nonius CAD4 #ActaC _computing_cell_refinement Enraf-Nonius #ActaC _computing_data_reduction xtal_DIFDAT_SORTRF_ADDREF_ABSORB #ActaC _computing_structure_solution xtal_SIMPEL #ActaC _computing_structure_refinement xtal_CRYLSQ #ActaC _computing_molecular_graphics xtal #ActaC _computing_publication_material xtal_BONDLA_CIFIO #ActaC _cell_length_a 8.245(1) #ActaC _cell_length_b 9.967(4) #ActaC _cell_length_c 11.542(13) #ActaC _cell_angle_alpha 81.88(10) #ActaC _cell_angle_beta 84.04(9) #ActaC _cell_angle_gamma 73.68(9) #ActaC _cell_volume 899(1) #ActaC _cell_formula_units_Z 2 #ActaC _cell_measurement_temperature 296 #ActaC _cell_measurement_reflns_used 25 #ActaC _cell_measurement_theta_min ? #ActaC _cell_measurement_theta_max ? #ActaC _cell_special_details #ActaC ; ? ; _symmetry_cell_setting triclinic #ActaC _symmetry_space_group_name_H-M p_-1 #ActaC _symmetry_space_group_name_Hall -p_1 #ActaC loop_ _symmetry_equiv_pos_as_xyz #ActaC +x,+y,+z -x,-y,-z _exptl_crystal_description large plate #ActaC _exptl_crystal_preparation evaporation of solution _exptl_crystal_colour colourless #ActaC _exptl_crystal_size_max ? #ActaC _exptl_crystal_size_mid 0.76 x 0.44 x 0.42 #ActaC _exptl_crystal_size_min ? #ActaC _exptl_crystal_density_diffrn 1.662 #ActaC _exptl_crystal_density_meas ? #ActaC _exptl_crystal_density_method ? #ActaC _exptl_crystal_F_000 460 #ActaC _exptl_absorpt_process_details ? _exptl_absorpt_coefficient_mu 3.06 mm-1 #ActaC _exptl_absorpt_correction_type Gaussian #ActaC _exptl_absorpt_correction_A*_min 2.882 #ActaC _exptl_absorpt_correction_A*_max 4.257 #ActaC _exptl_special_details #ActaC ; ? ; _diffrn_special_details ; ? ; _diffrn_ambient_temperature 293 #ActaC _diffrn_radiation_wavelength 0.71073Å #ActaC _diffrn_radiation_type xray_tube #ActaC _diffrn_radiation_source MoK? #ActaC _diffrn_radiation_monochromator ? #ActaC _diffrn_radiation_detector ? #ActaC _diffrn_measurement_device CAD4 #ActaC _diffrn_measurement_method ? #ActaC _diffrn_standards_number 3 standards used #ActaC _diffrn_standards_interval_count ? #ActaC _diffrn_standards_interval_time 3600 seconds #ActaC _diffrn_standards_decay_% negligible #ActaC loop_ _diffrn_standard_refln_index_h #ActaC _diffrn_standard_refln_index_k #ActaC _diffrn_standard_refln_index_l #ActaC ? ? ? loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _diffrn_reflns_number 3392 #ActaC _diffrn_reflns_av_R_equivalents .033 #ActaC _diffrn_reflns_av_sigmaI/netI .051 #ActaC _diffrn_reflns_limit_h_min 0 #ActaC _diffrn_reflns_limit_h_max 9 #ActaC _diffrn_reflns_limit_k_min -11 #ActaC _diffrn_reflns_limit_k_max 11 #ActaC _diffrn_reflns_limit_l_min -13 #ActaC _diffrn_reflns_limit_l_max 13 #ActaC _diffrn_reflns_theta_min 1.79 #ActaC _diffrn_reflns_theta_max 24.97 #ActaC _diffrn_reflns_reduction_process perpendicular_monochr_Lp #ActaC loop_ _atom_type_symbol #ActaC _atom_type_description #ActaC _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real #ActaC _atom_type_scat_dispersion_imag #ActaC _atom_type_scat_source #ActaC C ? 0 20 .002 .002 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 H ? 0 44 0 0 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 N ? 0 4 .004 .003 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 O ? 0 24 .008 .006 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 Sr ? 0 2 -1.657 3.264 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 loop_ _atom_site_label #ActaC _atom_site_fract_x #ActaC _atom_site_fract_y #ActaC _atom_site_fract_z #ActaC _atom_site_U_iso_or_equiv #ActaC _atom_site_thermal_displace_type #ActaC _atom_site_calc_flag #ActaC _atom_site_calc_attached_atom #ActaC Sr1 .84903(11) .76923(9) .28474(6) .0395(6) Uani ? ? O1a .6085(8) 1.0001(6) .1820(5) .061(5) Uani ? ? O2a .5445(7) .8666(6) .3983(5) .054(5) Uani ? ? O3a .6522(7) .5891(6) .3488(5) .056(5) Uani ? ? O4a .7899(8) .6171(7) .1190(5) .061(6) Uani ? ? O5a .8835(8) .8654(7) .0502(5) .062(6) Uani ? ? C1a .5033(13) 1.0768(9) .2693(8) .068(9) Uani ? ? C2a .4146(12) .9822(10) .3465(8) .063(8) Uani ? ? C3a .4778(11) .7563(10) .4600(7) .059(8) Uani ? ? C4a .4778(12) .6494(10) .3804(8) .063(9) Uani ? ? C5a .6775(12) .4811(9) .2743(8) .061(8) Uani ? ? C6a .6669(14) .5391(11) .1497(8) .074(10) Uani ? ? C7a .7977(15) .6700(12) -.0024(7) .083(11) Uani ? ? C8a .9262(13) .7537(12) -.0218(7) .073(9) Uani ? ? C9a .7681(13) .9913(12) .0011(8) .077(10) Uani ? ? C10a .6919(13) 1.0788(10) .0960(8) .068(9) Uani ? ? N1 1.1764(9) .5215(7) .2555(6) .057(7) Uani ? ? O1 1.0501(8) .5117(7) .3252(5) .076(6) Uani ? ? O2 1.1660(9) .6371(7) .1943(6) .079(7) Uani ? ? O3 1.3010(9) .4216(7) .2507(7) .086(7) Uani ? ? N2 .9736(9) 1.0327(7) .3274(5) .048(6) Uani ? ? O4 1.0467(10) .9389(7) .2661(6) .086(7) Uani ? ? O5 .8515(10) 1.0111(8) .3914(7) .102(8) Uani ? ? O6 1.0209(10) 1.1389(6) .3214(5) .076(7) Uani ? ? O7 .9175(11) .7178(7) .4977(5) .087(7) Uani ? ? H1aa .41846 1.16630 .23056 .03500 Uiso ? ? H1ab .58045 1.11146 .32076 .03500 Uiso ? ? H2aa .33656 .95130 .29620 .03500 Uiso ? ? H2ab .33595 1.03950 .41191 .03500 Uiso ? ? H3aa .35444 .80338 .49384 .03500 Uiso ? ? H3ab .55179 .70887 .53063 .03500 Uiso ? ? H4aa .40891 .69521 .30554 .03500 Uiso ? ? H4ab .41995 .57081 .42349 .03500 Uiso ? ? H5aa .57793 .42751 .29753 .03500 Uiso ? ? H5ab .79068 .40510 .28659 .03500 Uiso ? ? H6aa .54531 .61039 .13559 .03500 Uiso ? ? H6ab .68606 .46186 .09433 .03500 Uiso ? ? H7aa .68118 .73730 -.02406 .03500 Uiso ? ? H7ab .83023 .58737 -.05361 .03500 Uiso ? ? H8aa .92730 .78369 -.11094 .03500 Uiso ? ? H8ab 1.03830 .67494 -.00220 .03500 Uiso ? ? H9aa .66802 .97336 -.03328 .03500 Uiso ? ? H9ab .82495 1.05547 -.06262 .03500 Uiso ? ? H10aa .61048 1.17747 .06703 .03500 Uiso ? ? H10ab .79194 1.10509 .13666 .03500 Uiso ? ? H7a .92631 .81978 .52091 .03500 Uiso ? ? H7b .99359 .63738 .54827 .03500 Uiso ? ? loop_ _atom_site_aniso_label #ActaC _atom_site_aniso_U_11 #ActaC _atom_site_aniso_U_22 #ActaC _atom_site_aniso_U_33 #ActaC _atom_site_aniso_U_12 #ActaC _atom_site_aniso_U_13 #ActaC _atom_site_aniso_U_23 #ActaC Sr1 .0437(5) .0382(5) .0315(4) -.0048(3) -.0015(3) -.0005(3) O1a .084(5) .041(3) .045(3) -.002(3) .005(3) -.003(3) O2a .047(4) .058(4) .049(3) -.001(3) .003(3) -.009(3) O3a .056(4) .059(4) .055(4) -.015(3) .005(3) -.015(3) O4a .071(4) .072(4) .042(3) -.021(4) -.002(3) -.008(3) O5a .064(4) .078(5) .037(3) -.014(4) -.003(3) .011(3) C1a .085(8) .042(5) .067(6) .010(5) -.026(5) -.011(5) C2a .055(6) .064(6) .053(5) .009(5) -.001(4) -.008(5) C3a .048(6) .080(7) .048(5) -.025(5) .015(4) -.001(5) C4a .068(7) .070(7) .052(6) -.023(6) .010(5) -.008(5) C5a .065(6) .047(5) .077(7) -.027(5) .001(5) -.009(5) C6a .087(8) .081(8) .061(6) -.027(7) .004(6) -.035(6) C7a .104(9) .102(9) .033(5) -.005(7) -.012(5) -.017(5) C8a .071(7) .105(8) .032(5) -.017(6) .007(5) .002(5) C9a .069(7) .098(8) .048(5) -.014(6) -.011(5) .030(6) C10a .080(7) .048(6) .068(6) -.013(5) -.024(5) .021(5) N1 .058(5) .052(5) .066(5) -.009(4) -.026(4) -.020(4) O1 .075(5) .057(4) .073(4) .008(4) -.002(4) .011(3) O2 .076(5) .074(5) .072(4) .002(4) -.003(4) .001(4) O3 .063(5) .055(4) .131(6) .016(4) -.020(4) -.040(4) N2 .066(5) .046(4) .036(4) -.025(4) -.004(3) -.000(3) O4 .128(6) .091(5) .060(4) -.058(5) .025(4) -.042(4) O5 .095(6) .080(5) .116(6) -.018(5) .052(5) -.014(5) O6 .120(6) .055(4) .059(4) -.034(4) -.008(4) -.008(3) O7 .160(7) .048(4) .052(4) -.018(5) -.044(4) -.000(3) _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _refine_special_details sfls:_F____sigma_weight_atomblock_matrix _refine_ls_structure_factor_coef F #ActaC _refine_ls_matrix_type atomblock #ActaC _refine_ls_weighting_scheme sigma #ActaC _refine_ls_hydrogen_treatment ? #ActaC _refine_ls_extinction_method none #ActaC _refine_ls_extinction_coef .00000 #ActaC _refine_ls_extinction_expression ? _refine_ls_abs_structure_details none #ActaC _refine_ls_abs_structure_Flack 0 #ActaC _refine_ls_number_reflns 2093 #ActaC _refine_ls_number_parameters 227 #ActaC _refine_ls_number_restraints 0 #ActaC _refine_ls_number_constraints 0 #ActaC _refine_ls_R_factor_all .136 #ActaC _refine_ls_R_factor_obs .064 #ActaC _refine_ls_wR_factor_all .141 #ActaC _refine_ls_wR_factor_obs .069 #ActaC _refine_ls_goodness_of_fit_all 4.815 #ActaC _refine_ls_goodness_of_fit_obs 5.866 #ActaC _refine_ls_shift/esd_max .436 #ActaC _refine_ls_shift/esd_mean .108 #ActaC _refine_diff_density_min -2.804 #ActaC _refine_diff_density_max 2.14 #ActaC _geom_special_details ? #ActaC loop_ _geom_bond_atom_site_label_1 #ActaC _geom_bond_atom_site_label_2 #ActaC _geom_bond_distance #ActaC _geom_bond_site_symmetry_1 #ActaC _geom_bond_site_symmetry_2 #ActaC _geom_bond_publ_flag #ActaC Sr1 O1 2.642(8) . . ? Sr1 O2 2.748(9) . . ? Sr1 O4 2.608(12) . . ? Sr1 O1a 2.788(7) . . ? Sr1 O2a 2.705(9) . . ? Sr1 O3a 2.708(9) . . ? Sr1 O4a 2.769(9) . . ? Sr1 O5a 2.757(8) . . ? Sr1 O7 2.543(9) . . ? N1 O1 1.233(13) . . ? N1 O2 1.257(13) . . ? N1 O3 1.219(12) . . ? N2 O4 1.232(12) . . ? N2 O5 1.244(14) . . ? N2 O6 1.195(14) . . ? O1a C1a 1.426(14) . . ? O1a C10a 1.412(15) . . ? O2a C2a 1.442(13) . . ? O2a C3a 1.379(16) . . ? O3a C4a 1.437(14) . . ? O3a C5a 1.451(16) . . ? O4a C6a 1.396(19) . . ? O4a C7a 1.420(13) . . ? O5a C8a 1.439(17) . . ? O5a C9a 1.443(15) . . ? C1a C2a 1.495(19) . . ? C3a C4a 1.54(2) . . ? C5a C6a 1.479(17) . . ? C7a C8a 1.48(2) . . ? C9a C10a 1.461(18) . . ? O7 H7a 1.096(10) . . ? O7 H7b 1.010(8) . . ? loop_ _geom_contact_atom_site_label_1 #ActaC _geom_contact_atom_site_label_2 #ActaC _geom_contact_distance #ActaC _geom_contact_site_symmetry_1 #ActaC _geom_contact_site_symmetry_2 #ActaC _geom_contact_publ_flag #ActaC Sr1 N1 3.125(10) . . ? Sr1 O1 4.974(9) . 2_766 ? Sr1 O3 4.342(10) . . ? Sr1 N2 3.199(11) . . ? Sr1 O5 2.866(11) . . ? Sr1 O6 4.375(11) . . ? Sr1 O6 5.046(10) . 2_776 ? Sr1 C1a 3.544(12) . . ? Sr1 C2a 3.671(13) . . ? Sr1 C2a 5.197(13) . 2_676 ? Sr1 C3a 3.495(13) . . ? Sr1 C4a 5.174(17) . 1_655 ? Sr1 C4a 3.614(15) . . ? Sr1 C5a 3.584(15) . . ? Sr1 C6a 3.636(16) . . ? Sr1 C7a 3.682(14) . . ? Sr1 C8a 3.544(12) . . ? Sr1 C9a 3.686(13) . . ? Sr1 C9a 5.161(15) . 2_775 ? Sr1 C10a 3.520(11) . . ? Sr1 O7 5.086(8) . 2_766 ? Sr1 H7a 3.004(3) . . ? Sr1 H7b 4.1449(18) . 2_766 ? Sr1 H7b 3.339(3) . . ? N1 O4 4.000(13) . . ? N1 O6 4.299(15) . 1_545 ? N1 O3a 4.204(16) . . ? N1 O4a 3.523(15) . . ? N1 O5a 4.174(12) . . ? N1 C4a 3.60(2) . 1_655 ? N1 C5a 4.06(2) . 1_655 ? N1 C5a 4.23(2) . . ? N1 C6a 4.18(2) . 1_655 ? N1 C7a 4.337(18) . . ? N1 C7a 3.665(17) . 2_765 ? N1 C8a 4.053(15) . . ? N1 C8a 4.37(2) . 2_765 ? N1 O7 3.603(13) . 2_766 ? N1 O7 3.763(13) . . ? N1 H7b 3.750(10) . . ? N1 H7b 3.015(10) . 2_766 ? O1 O1 4.025(12) . 2_766 ? O1 O2 2.125(12) . . ? O1 O3 2.143(12) . . ? O1 O4 4.171(13) . . ? O1 O6 3.824(13) . 1_545 ? O1 O3a 3.152(14) . . ? O1 O4a 3.250(12) . . ? O1 C4a 4.225(19) . 1_655 ? O1 C5a 3.34(2) . . ? O1 C6a 3.856(19) . . ? O1 C7a 4.388(15) . . ? O1 C7a 4.298(15) . 2_765 ? O1 O7 2.974(12) . . ? O1 O7 2.823(11) . 2_766 ? O1 H7a 3.902(9) . . ? O1 H7a 3.500(8) . 2_766 ? O1 H7b 2.952(9) . . ? O1 H7b 2.026(8) . 2_766 ? O2 O3 2.155(11) . . ? O2 N2 4.252(13) . . ? O2 O4 3.081(13) . . ? O2 O4a 3.379(15) . . ? O2 O5a 3.181(11) . . ? O2 C4a 3.545(17) . 1_655 ? O2 C5a 4.196(19) . 1_655 ? O2 C6a 3.98(2) . 1_655 ? O2 C7a 3.892(19) . . ? O2 C7a 3.950(18) . 2_765 ? O2 C8a 3.230(16) . . ? O2 C9a 4.210(17) . 2_775 ? O2 C10a 4.365(15) . 2_775 ? O2 O7 3.941(12) . . ? O3 O6 4.102(15) . 1_545 ? O3 O3a 4.049(16) . 1_655 ? O3 C1a 3.372(15) . 1_645 ? O3 C2a 4.237(15) . 1_645 ? O3 C3a 3.920(15) . 2_766 ? O3 C4a 3.553(18) . 1_655 ? O3 C5a 3.33(2) . 1_655 ? O3 C6a 3.58(2) . 1_655 ? O3 C7a 3.378(18) . 2_765 ? O3 C8a 4.20(2) . 2_765 ? O3 O7 3.589(14) . 2_766 ? O3 H7a 4.008(10) . 2_766 ? O3 H7b 3.307(11) . 2_766 ? N2 N2 4.005(13) . 2_776 ? N2 O5 3.611(14) . 2_776 ? N2 O6 4.175(12) . 2_776 ? N2 O1a 3.724(15) . . ? N2 O2a 4.315(16) . . ? N2 O5a 4.033(14) . . ? N2 C1a 3.91(2) . . ? N2 C2a 3.532(18) . 1_655 ? N2 C8a 3.995(15) . 2_775 ? N2 C9a 4.404(18) . . ? N2 C9a 4.163(15) . 2_775 ? N2 C10a 3.630(17) . . ? N2 O7 3.583(13) . . ? N2 O7 3.737(15) . 2_776 ? N2 H7a 2.757(10) . 2_776 ? N2 H7a 2.940(9) . . ? N2 H7b 3.854(10) . 2_776 ? O4 O5 2.074(13) . . ? O4 O5 4.265(15) . 2_776 ? O4 O6 2.140(14) . . ? O4 O1a 3.685(16) . . ? O4 O2a 4.361(16) . 1_655 ? O4 O5a 3.195(14) . . ? O4 O5a 3.962(12) . 2_775 ? O4 C1a 4.39(2) . 1_655 ? O4 C1a 4.28(2) . . ? O4 C2a 3.437(19) . 1_655 ? O4 C3a 4.244(16) . 1_655 ? O4 C4a 4.102(15) . 1_655 ? O4 C8a 4.345(18) . . ? O4 C8a 3.934(16) . 2_775 ? O4 C9a 3.400(15) . 2_775 ? O4 C9a 3.896(17) . . ? O4 C10a 3.531(17) . . ? O4 O7 3.474(13) . . ? O4 H7a 3.755(10) . 2_776 ? O4 H7a 3.170(9) . . ? O5 O5 3.625(16) . 2_776 ? O5 O6 3.583(13) . 2_776 ? O5 O6 2.137(15) . . ? O5 O1a 3.333(14) . . ? O5 O2a 3.271(15) . . ? O5 O2a 3.874(13) . 2_676 ? O5 O5a 4.341(14) . . ? O5 C1a 3.19(2) . . ? O5 C2a 3.553(15) . 2_676 ? O5 C2a 3.80(2) . . ? O5 C3a 3.507(15) . 2_676 ? O5 C10a 3.684(17) . . ? O5 O7 2.934(13) . . ? O5 O7 4.091(17) . 2_776 ? O5 H7a 3.128(12) . 2_776 ? O5 H7a 2.239(9) . . ? O5 H7b 3.829(9) . . ? O6 O5a 4.285(12) . 2_775 ? O6 C1a 3.87(2) . 1_655 ? O6 C2a 3.223(16) . 1_655 ? O6 C5a 3.777(14) . 1_565 ? O6 C7a 4.253(15) . 2_775 ? O6 C8a 3.508(14) . 2_775 ? O6 C9a 4.190(15) . 2_775 ? O6 C10a 4.151(19) . . ? O6 O7 2.841(14) . 2_776 ? O6 H7a 3.859(9) . . ? O6 H7a 2.043(9) . 2_776 ? O6 H7b 2.836(9) . 2_776 ? O1a O2a 2.746(10) . . ? O1a O3a 4.194(11) . . ? O1a O4a 3.833(11) . . ? O1a O5a 2.723(11) . . ? O1a C2a 2.378(14) . . ? O1a C3a 3.969(14) . . ? O1a C4a 4.242(15) . . ? O1a C7a 4.015(16) . . ? O1a C8a 3.890(15) . . ? O1a C9a 3.891(18) . 2_675 ? O1a C9a 2.320(14) . . ? O2a O2a 3.696(11) . 2_676 ? O2a O3a 2.754(11) . . ? O2a O4a 4.328(11) . . ? O2a C1a 3.920(16) . 2_676 ? O2a C1a 2.365(14) . . ? O2a C2a 3.594(16) . 2_676 ? O2a C3a 4.246(16) . 2_676 ? O2a C4a 2.403(16) . . ? O2a C5a 4.102(15) . . ? O2a C10a 4.084(15) . . ? O2a O7 3.291(14) . . ? O2a H7a 3.488(11) . . ? O3a O4a 2.777(10) . . ? O3a C2a 3.848(14) . . ? O3a C3a 2.330(14) . . ? O3a C3a 4.200(16) . 2_666 ? O3a C4a 3.905(14) . 2_666 ? O3a C6a 2.404(15) . . ? O3a C7a 4.125(14) . . ? O3a O7 4.317(13) . 2_766 ? O3a O7 3.524(15) . . ? O3a H7b 3.973(10) . . ? O3a H7b 3.357(9) . 2_766 ? O4a O5a 2.795(13) . . ? O4a C4a 3.745(14) . . ? O4a C5a 2.370(15) . . ? O4a C7a 4.031(16) . 2_765 ? O4a C8a 2.352(16) . . ? O4a C8a 4.004(16) . 2_765 ? O4a C9a 3.750(17) . . ? O5a O5a 3.704(14) . 2_775 ? O5a C1a 4.105(15) . . ? O5a C6a 4.086(19) . . ? O5a C7a 2.43(2) . . ? O5a C9a 3.53(2) . 2_775 ? O5a C10a 3.880(18) . 2_775 ? O5a C10a 2.369(14) . . ? C1a C3a 3.629(18) . . ? C1a C3a 3.75(2) . 2_676 ? C1a C4a 4.332(19) . . ? C1a C7a 4.241(18) . 2_675 ? C1a C9a 3.633(18) . . ? C1a C9a 4.26(2) . 2_675 ? C1a C10a 2.397(18) . . ? C1a O7 4.370(16) . 2_676 ? C2a C2a 4.041(18) . 2_676 ? C2a C3a 3.96(2) . 2_676 ? C2a C3a 2.364(17) . . ? C2a C4a 3.186(18) . . ? C2a C9a 4.382(19) . 2_675 ? C2a C10a 3.681(18) . . ? C2a O7 3.944(15) . 2_676 ? C2a H7a 3.312(12) . 2_676 ? C3a C4a 4.153(18) . 2_666 ? C3a C5a 3.664(18) . . ? C3a C5a 3.942(18) . 2_666 ? C3a C6a 4.383(18) . . ? C3a O7 3.60(2) . . ? C3a H7a 4.038(16) . . ? C4a C4a 3.724(16) . 2_666 ? C4a C5a 2.372(17) . . ? C4a C5a 4.193(17) . 2_666 ? C4a C6a 3.121(17) . . ? C4a O7 4.29(2) . . ? C5a C7a 3.662(18) . . ? C5a O7 4.317(18) . 2_766 ? C5a H7b 3.426(15) . 2_766 ? C6a C7a 2.36(2) . . ? C6a C8a 3.63(2) . . ? C6a C8a 4.074(18) . 2_765 ? C7a C7a 4.033(19) . 2_765 ? C7a C8a 4.17(2) . 2_765 ? C7a C9a 3.15(2) . . ? C7a C10a 4.25(2) . 2_675 ? C7a C10a 4.22(2) . . ? C8a C9a 2.42(2) . . ? C8a C9a 4.14(2) . 2_775 ? C8a C10a 3.659(18) . . ? C8a C10a 3.97(2) . 2_775 ? C9a C9a 3.92(2) . 2_775 ? C9a C9a 4.33(2) . 2_675 ? C9a C10a 4.40(2) . 2_775 ? C9a C10a 4.30(2) . 2_675 ? O7 O7 4.175(13) . 2_766 ? O7 H7b 3.522(9) . 2_766 ? H7a H7b 1.7378(7) . . ? H7b H7b 3.0704(11) . 2_766 ? loop_ _geom_angle_atom_site_label_1 #ActaC _geom_angle_atom_site_label_2 #ActaC _geom_angle_atom_site_label_3 #ActaC _geom_angle #ActaC _geom_angle_site_symmetry_1 #ActaC _geom_angle_site_symmetry_2 #ActaC _geom_angle_site_symmetry_3 #ActaC _geom_angle_publ_flag #ActaC O1 Sr1 O2 46.4(3) . . . ? O1 Sr1 O4 105.2(3) . . . ? O1 Sr1 O1a 161.0(3) . . . ? O1 Sr1 O2a 125.0(3) . . . ? O1 Sr1 O3a 72.2(3) . . . ? O1 Sr1 O4a 73.8(3) . . . ? O1 Sr1 O5a 109.2(2) . . . ? O1 Sr1 O7 70.0(3) . . . ? O2 Sr1 O4 70.2(3) . . . ? O2 Sr1 O1a 128.6(2) . . . ? O2 Sr1 O2a 171.2(2) . . . ? O2 Sr1 O3a 112.4(3) . . . ? O2 Sr1 O4a 75.5(3) . . . ? O2 Sr1 O5a 70.6(2) . . . ? O2 Sr1 O7 96.2(3) . . . ? O4 Sr1 O1a 86.1(3) . . . ? O4 Sr1 O2a 114.9(3) . . . ? O4 Sr1 O3a 169.0(3) . . . ? O4 Sr1 O4a 129.3(3) . . . ? O4 Sr1 O5a 73.0(3) . . . ? O4 Sr1 O7 84.8(3) . . . ? O1a Sr1 O2a 60.0(2) . . . ? O1a Sr1 O3a 99.5(3) . . . ? O1a Sr1 O4a 87.2(2) . . . ? O1a Sr1 O5a 58.8(2) . . . ? O1a Sr1 O7 127.2(3) . . . ? O2a Sr1 O3a 61.2(3) . . . ? O2a Sr1 O4a 104.5(3) . . . ? O2a Sr1 O5a 117.3(2) . . . ? O2a Sr1 O7 77.6(3) . . . ? O3a Sr1 O4a 60.9(2) . . . ? O3a Sr1 O5a 118.0(3) . . . ? O3a Sr1 O7 84.3(3) . . . ? O4a Sr1 O5a 60.8(3) . . . ? O4a Sr1 O7 135.8(3) . . . ? O5a Sr1 O7 156.9(3) . . . ? O1 N1 O2 117.2(8) . . . ? O1 N1 O3 121.8(9) . . . ? O2 N1 O3 121.0(10) . . . ? Sr1 O1 N1 101.2(6) . . . ? Sr1 O2 N1 95.3(6) . . . ? O4 N2 O5 113.8(11) . . . ? O4 N2 O6 123.8(10) . . . ? O5 N2 O6 122.3(9) . . . ? Sr1 O4 N2 107.3(8) . . . ? Sr1 O1a C1a 110.3(6) . . . ? Sr1 O1a C10a 109.5(6) . . . ? C1a O1a C10a 115.2(9) . . . ? Sr1 O2a C2a 121.5(6) . . . ? Sr1 O2a C3a 113.7(6) . . . ? C2a O2a C3a 113.9(9) . . . ? Sr1 O3a C4a 118.0(7) . . . ? Sr1 O3a C5a 115.7(7) . . . ? C4a O3a C5a 110.4(10) . . . ? Sr1 O4a C6a 117.8(7) . . . ? Sr1 O4a C7a 119.5(8) . . . ? C6a O4a C7a 113.6(11) . . . ? Sr1 O5a C8a 111.4(6) . . . ? Sr1 O5a C9a 119.3(6) . . . ? C8a O5a C9a 114.5(9) . . . ? O1a C1a C2a 108.9(11) . . . ? O2a C2a C1a 107.2(10) . . . ? O2a C3a C4a 110.6(9) . . . ? O3a C4a C3a 102.8(10) . . . ? O3a C5a C6a 110.3(10) . . . ? O4a C6a C5a 111.0(12) . . . ? O4a C7a C8a 108.2(11) . . . ? O5a C8a C7a 112.3(10) . . . ? O5a C9a C10a 109.3(10) . . . ? O1a C10a C9a 107.6(11) . . . ? Sr1 O7 H7a 104.1(5) . . . ? Sr1 O7 H7b 135.5(6) . . . ? H7a O7 H7b 111.1(10) . . . ? loop_ _geom_torsion_atom_site_label_1 #ActaC _geom_torsion_atom_site_label_2 #ActaC _geom_torsion_atom_site_label_3 #ActaC _geom_torsion_atom_site_label_4 #ActaC _geom_torsion #ActaC _geom_torsion_site_symmetry_1 #ActaC _geom_torsion_site_symmetry_2 #ActaC _geom_torsion_site_symmetry_3 #ActaC _geom_torsion_site_symmetry_4 #ActaC _geom_torsion_publ_flag #ActaC ? ? ? ? ? ? ? ? ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 9 _reflns_limit_k_min -10 _reflns_limit_k_max 11 _reflns_limit_l_min -13 _reflns_limit_l_max 13 _reflns_number_total 3150 #ActaC _reflns_number_observed 2172 #ActaC _reflns_observed_criterion refl_observed_if_F____>_.000_sigma(F___) _reflns_d_resolution_high .842 _reflns_d_resolution_low 11.4 loop_ _reflns_scale_group_code _reflns_scale_meas_F ? 1.401 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_calc _refln_F_sigma _refln_observed_status _refln_scale_group_code ? ? ? ? ? ? ? ? _publ_requested_journal ? #ActaC _publ_requested_coeditor_name ? #ActaC _publ_contact_author #ActaC ; ? name ? institute ? department ? address ? city ? country ; _publ_contact_letter #ActaC ; ? letter to co-editor ; _publ_contact_author_phone ? #ActaC _publ_contact_author_fax ? #ActaC _publ_contact_author_email ? #ActaC loop_ _publ_author_name #ActaC _publ_author_address #ActaC '? surname, initials' ; ? institute ? department ? address ? city ? country ; _publ_section_title #ActaC ; ? ; _publ_section_abstract #ActaC ; ? ; _publ_section_comment #ActaC ; ? ; _publ_section_experimental #ActaC ; ? ; _publ_section_references #ActaC ; ? ; _publ_section_figure_captions #ActaC ; ? ; _publ_section_acknowledgements #ActaC ; ? ; #============================================================================== # (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ? #===END Compound 5 data_srno318 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C6 H12 N O6 Sr0.50' _chemical_formula_weight 237.98 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' 'O' 'O' 0.0106 0.0060 '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' 'Sr' 'Sr' -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P21/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 8.1597(4) _cell_length_b 15.5524(11) _cell_length_c 7.5064(4) _cell_angle_alpha 90.00 _cell_angle_beta 106.313(2) _cell_angle_gamma 90.00 _cell_volume 914.23(9) _cell_formula_units_Z 4 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.4 _exptl_crystal_size_min 0.4 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.729 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 488 _exptl_absorpt_coefficient_mu 3.015 _exptl_absorpt_correction_type Scalepack _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_absorpt_process_details ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 123(2) _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type KappaCCD _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 7811 _diffrn_reflns_av_R_equivalents 0.1074 _diffrn_reflns_av_sigmaI/netI 0.1128 _diffrn_reflns_limit_h_min -10 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 18 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_theta_min 3.69 _diffrn_reflns_theta_max 26.00 _reflns_number_total 1770 _reflns_number_gt 1576 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement DENZO-SMN _computing_data_reduction DENZO-SMN _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics RES2INS _computing_publication_material ? _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^)+(0.1180P)^2^+0.8521P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.027(9) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 1770 _refine_ls_number_parameters 125 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0750 _refine_ls_R_factor_gt 0.0700 _refine_ls_wR_factor_ref 0.1977 _refine_ls_wR_factor_gt 0.1903 _refine_ls_goodness_of_fit_ref 1.112 _refine_ls_restrained_S_all 1.112 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Sr1 Sr 0.5000 0.0000 0.5000 0.0152(4) Uani 1 2 d S . . O1 O 0.2755(6) -0.00035(16) 0.6987(6) 0.0214(10) Uani 1 1 d . . . O2 O 0.2547(4) 0.12649(19) 0.4413(4) 0.0213(7) Uani 1 1 d . . . O3 O 0.4595(4) 0.11233(18) 0.2070(4) 0.0207(7) Uani 1 1 d . . . O4 O 0.7981(4) 0.0475(2) 0.7362(5) 0.0306(8) Uani 1 1 d . . . O5 O 0.6106(5) 0.1473(2) 0.6672(6) 0.0448(11) Uani 1 1 d . . . O6 O 0.8680(4) 0.1766(2) 0.8369(5) 0.0330(9) Uani 1 1 d . . . N1 N 0.7613(5) 0.1250(3) 0.7469(5) 0.0211(9) Uani 1 1 d . . . C1 C 0.1924(6) 0.0790(3) 0.7135(6) 0.0232(9) Uani 1 1 d . . . H1A H 0.2755 0.1207 0.7877 0.028 Uiso 1 1 calc R . . H1B H 0.1015 0.0697 0.7754 0.028 Uiso 1 1 calc R . . C2 C 0.1170(5) 0.1125(3) 0.5210(6) 0.0225(9) Uani 1 1 d . . . H2A H 0.0354 0.0703 0.4461 0.027 Uiso 1 1 calc R . . H2B H 0.0554 0.1670 0.5246 0.027 Uiso 1 1 calc R . . C3 C 0.2000(6) 0.1578(3) 0.2553(6) 0.0245(10) Uani 1 1 d . . . H3A H 0.1210 0.2069 0.2465 0.029 Uiso 1 1 calc R . . H3B H 0.1399 0.1119 0.1703 0.029 Uiso 1 1 calc R . . C4 C 0.3560(6) 0.1854(3) 0.2047(6) 0.0257(10) Uani 1 1 d . . . H4A H 0.3237 0.2116 0.0795 0.031 Uiso 1 1 calc R . . H4B H 0.4193 0.2287 0.2945 0.031 Uiso 1 1 calc R . . C5 C 0.6206(6) 0.1356(3) 0.1751(6) 0.0237(9) Uani 1 1 d . . . H5A H 0.6936 0.1662 0.2844 0.028 Uiso 1 1 calc R . . H5B H 0.6011 0.1739 0.0657 0.028 Uiso 1 1 calc R . . C6 C 0.7055(5) 0.0542(3) 0.1421(6) 0.0229(9) Uani 1 1 d . . . H6A H 0.6349 0.0250 0.0294 0.028 Uiso 1 1 calc R . . H6B H 0.8186 0.0670 0.1241 0.028 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 Sr1 0.0159(5) 0.0172(5) 0.0170(5) -0.00032(15) 0.0119(3) -0.00037(15) O1 0.025(2) 0.026(2) 0.018(2) 0.0033(9) 0.0155(18) 0.0006(10) O2 0.0187(14) 0.0258(16) 0.0227(14) -0.0003(12) 0.0113(11) -0.0003(12) O3 0.0214(14) 0.0217(15) 0.0242(15) 0.0032(12) 0.0151(11) -0.0007(12) O4 0.0263(17) 0.0233(16) 0.042(2) -0.0070(14) 0.0099(14) 0.0025(13) O5 0.0232(17) 0.0272(19) 0.070(3) -0.0145(17) -0.0093(17) 0.0069(14) O6 0.0262(17) 0.0318(19) 0.041(2) -0.0118(15) 0.0086(15) -0.0061(14) N1 0.0188(18) 0.027(2) 0.0224(17) -0.0011(15) 0.0132(14) 0.0020(15) C1 0.026(2) 0.022(2) 0.029(2) -0.0028(17) 0.0196(17) -0.0025(17) C2 0.0150(19) 0.028(2) 0.029(2) 0.0010(17) 0.0132(16) 0.0008(16) C3 0.024(2) 0.029(3) 0.024(2) 0.0033(19) 0.0117(19) 0.0024(19) C4 0.031(2) 0.025(2) 0.026(2) 0.0042(18) 0.0169(18) 0.0033(18) C5 0.023(2) 0.029(2) 0.024(2) 0.0035(17) 0.0141(16) -0.0058(17) C6 0.022(2) 0.033(2) 0.0188(19) 0.0027(17) 0.0140(16) -0.0027(18) _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 O5 2.645(3) 3_656 ? Sr1 O5 2.645(3) . ? Sr1 O1 2.667(5) 3_656 ? Sr1 O1 2.667(5) . ? Sr1 O4 2.680(3) 3_656 ? Sr1 O4 2.680(3) . ? Sr1 O2 2.752(3) . ? Sr1 O2 2.752(3) 3_656 ? Sr1 O3 2.755(3) . ? Sr1 O3 2.755(3) 3_656 ? Sr1 N1 3.089(4) 3_656 ? Sr1 N1 3.089(4) . ? O1 C1 1.427(5) . ? O1 C6 1.432(6) 3_656 ? O2 C3 1.427(5) . ? O2 C2 1.430(5) . ? O3 C4 1.413(5) . ? O3 C5 1.447(5) . ? O4 N1 1.250(5) . ? O5 N1 1.255(5) . ? O6 N1 1.236(5) . ? C1 C2 1.497(6) . ? C3 C4 1.490(7) . ? C5 C6 1.497(7) . ? C6 O1 1.432(6) 3_656 ? 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 O5 Sr1 O5 180.0(3) 3_656 . ? O5 Sr1 O1 86.14(13) 3_656 3_656 ? O5 Sr1 O1 93.86(13) . 3_656 ? O5 Sr1 O1 93.86(13) 3_656 . ? O5 Sr1 O1 86.14(13) . . ? O1 Sr1 O1 180.0 3_656 . ? O5 Sr1 O4 47.33(10) 3_656 3_656 ? O5 Sr1 O4 132.67(10) . 3_656 ? O1 Sr1 O4 105.60(12) 3_656 3_656 ? O1 Sr1 O4 74.40(12) . 3_656 ? O5 Sr1 O4 132.67(10) 3_656 . ? O5 Sr1 O4 47.33(10) . . ? O1 Sr1 O4 74.40(12) 3_656 . ? O1 Sr1 O4 105.60(12) . . ? O4 Sr1 O4 180.00(14) 3_656 . ? O5 Sr1 O2 114.02(10) 3_656 . ? O5 Sr1 O2 65.98(10) . . ? O1 Sr1 O2 119.46(9) 3_656 . ? O1 Sr1 O2 60.54(9) . . ? O4 Sr1 O2 66.87(9) 3_656 . ? O4 Sr1 O2 113.13(9) . . ? O5 Sr1 O2 65.98(10) 3_656 3_656 ? O5 Sr1 O2 114.02(10) . 3_656 ? O1 Sr1 O2 60.54(9) 3_656 3_656 ? O1 Sr1 O2 119.46(9) . 3_656 ? O4 Sr1 O2 113.13(9) 3_656 3_656 ? O4 Sr1 O2 66.87(9) . 3_656 ? O2 Sr1 O2 180.0 . 3_656 ? O5 Sr1 O3 102.82(11) 3_656 . ? O5 Sr1 O3 77.18(11) . . ? O1 Sr1 O3 59.96(10) 3_656 . ? O1 Sr1 O3 120.04(10) . . ? O4 Sr1 O3 76.35(10) 3_656 . ? O4 Sr1 O3 103.65(10) . . ? O2 Sr1 O3 60.02(9) . . ? O2 Sr1 O3 119.98(9) 3_656 . ? O5 Sr1 O3 77.18(11) 3_656 3_656 ? O5 Sr1 O3 102.82(11) . 3_656 ? O1 Sr1 O3 120.04(10) 3_656 3_656 ? O1 Sr1 O3 59.96(10) . 3_656 ? O4 Sr1 O3 103.65(10) 3_656 3_656 ? O4 Sr1 O3 76.35(10) . 3_656 ? O2 Sr1 O3 119.98(9) . 3_656 ? O2 Sr1 O3 60.02(9) 3_656 3_656 ? O3 Sr1 O3 180.00(9) . 3_656 ? O5 Sr1 N1 23.71(10) 3_656 3_656 ? O5 Sr1 N1 156.29(10) . 3_656 ? O1 Sr1 N1 97.61(11) 3_656 3_656 ? O1 Sr1 N1 82.39(11) . 3_656 ? O4 Sr1 N1 23.69(10) 3_656 3_656 ? O4 Sr1 N1 156.31(10) . 3_656 ? O2 Sr1 N1 90.32(9) . 3_656 ? O2 Sr1 N1 89.68(9) 3_656 3_656 ? O3 Sr1 N1 90.71(9) . 3_656 ? O3 Sr1 N1 89.29(9) 3_656 3_656 ? O5 Sr1 N1 156.29(10) 3_656 . ? O5 Sr1 N1 23.71(10) . . ? O1 Sr1 N1 82.39(11) 3_656 . ? O1 Sr1 N1 97.61(11) . . ? O4 Sr1 N1 156.31(10) 3_656 . ? O4 Sr1 N1 23.69(10) . . ? O2 Sr1 N1 89.68(9) . . ? O2 Sr1 N1 90.32(9) 3_656 . ? O3 Sr1 N1 89.29(9) . . ? O3 Sr1 N1 90.71(9) 3_656 . ? N1 Sr1 N1 180.00(15) 3_656 . ? C1 O1 C6 112.5(4) . 3_656 ? C1 O1 Sr1 117.3(3) . . ? C6 O1 Sr1 122.5(3) 3_656 . ? C3 O2 C2 113.2(3) . . ? C3 O2 Sr1 114.4(3) . . ? C2 O2 Sr1 116.5(2) . . ? C4 O3 C5 111.4(3) . . ? C4 O3 Sr1 117.2(2) . . ? C5 O3 Sr1 112.4(2) . . ? N1 O4 Sr1 96.8(2) . . ? N1 O5 Sr1 98.4(3) . . ? O6 N1 O4 121.0(4) . . ? O6 N1 O5 121.8(4) . . ? O4 N1 O5 117.1(4) . . ? O6 N1 Sr1 176.5(3) . . ? O4 N1 Sr1 59.5(2) . . ? O5 N1 Sr1 57.9(2) . . ? O1 C1 C2 107.5(4) . . ? O2 C2 C1 107.4(3) . . ? O2 C3 C4 107.0(4) . . ? O3 C4 C3 108.4(4) . . ? O3 C5 C6 107.5(3) . . ? O1 C6 C5 107.7(3) 3_656 . ? 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 O5 Sr1 O1 C1 -136.9(3) 3_656 . . . ? O5 Sr1 O1 C1 43.1(3) . . . . ? O1 Sr1 O1 C1 86(28) 3_656 . . . ? O4 Sr1 O1 C1 -93.3(3) 3_656 . . . ? O4 Sr1 O1 C1 86.7(3) . . . . ? O2 Sr1 O1 C1 -21.4(3) . . . . ? O2 Sr1 O1 C1 158.6(3) 3_656 . . . ? O3 Sr1 O1 C1 -29.7(4) . . . . ? O3 Sr1 O1 C1 150.3(4) 3_656 . . . ? N1 Sr1 O1 C1 -116.1(3) 3_656 . . . ? N1 Sr1 O1 C1 63.9(3) . . . . ? O5 Sr1 O1 C6 76.0(3) 3_656 . . 3_656 ? O5 Sr1 O1 C6 -104.0(3) . . . 3_656 ? O1 Sr1 O1 C6 -61(28) 3_656 . . 3_656 ? O4 Sr1 O1 C6 119.6(3) 3_656 . . 3_656 ? O4 Sr1 O1 C6 -60.4(3) . . . 3_656 ? O2 Sr1 O1 C6 -168.5(4) . . . 3_656 ? O2 Sr1 O1 C6 11.5(4) 3_656 . . 3_656 ? O3 Sr1 O1 C6 -176.8(3) . . . 3_656 ? O3 Sr1 O1 C6 3.2(3) 3_656 . . 3_656 ? N1 Sr1 O1 C6 96.8(3) 3_656 . . 3_656 ? N1 Sr1 O1 C6 -83.2(3) . . . 3_656 ? O5 Sr1 O2 C3 -68.2(3) 3_656 . . . ? O5 Sr1 O2 C3 111.8(3) . . . . ? O1 Sr1 O2 C3 31.4(3) 3_656 . . . ? O1 Sr1 O2 C3 -148.6(3) . . . . ? O4 Sr1 O2 C3 -64.0(3) 3_656 . . . ? O4 Sr1 O2 C3 116.0(3) . . . . ? O2 Sr1 O2 C3 -146(100) 3_656 . . . ? O3 Sr1 O2 C3 23.1(3) . . . . ? O3 Sr1 O2 C3 -156.9(3) 3_656 . . . ? N1 Sr1 O2 C3 -67.5(3) 3_656 . . . ? N1 Sr1 O2 C3 112.5(3) . . . . ? O5 Sr1 O2 C2 67.1(3) 3_656 . . . ? O5 Sr1 O2 C2 -112.9(3) . . . . ? O1 Sr1 O2 C2 166.7(2) 3_656 . . . ? O1 Sr1 O2 C2 -13.3(2) . . . . ? O4 Sr1 O2 C2 71.3(3) 3_656 . . . ? O4 Sr1 O2 C2 -108.7(3) . . . . ? O2 Sr1 O2 C2 -10(100) 3_656 . . . ? O3 Sr1 O2 C2 158.4(3) . . . . ? O3 Sr1 O2 C2 -21.6(3) 3_656 . . . ? N1 Sr1 O2 C2 67.8(3) 3_656 . . . ? N1 Sr1 O2 C2 -112.2(3) . . . . ? O5 Sr1 O3 C4 122.5(3) 3_656 . . . ? O5 Sr1 O3 C4 -57.5(3) . . . . ? O1 Sr1 O3 C4 -159.7(3) 3_656 . . . ? O1 Sr1 O3 C4 20.3(3) . . . . ? O4 Sr1 O3 C4 82.9(3) 3_656 . . . ? O4 Sr1 O3 C4 -97.1(3) . . . . ? O2 Sr1 O3 C4 11.9(3) . . . . ? O2 Sr1 O3 C4 -168.1(3) 3_656 . . . ? O3 Sr1 O3 C4 -40(100) 3_656 . . . ? N1 Sr1 O3 C4 101.9(3) 3_656 . . . ? N1 Sr1 O3 C4 -78.1(3) . . . . ? O5 Sr1 O3 C5 -106.6(3) 3_656 . . . ? O5 Sr1 O3 C5 73.4(3) . . . . ? O1 Sr1 O3 C5 -28.8(2) 3_656 . . . ? O1 Sr1 O3 C5 151.2(2) . . . . ? O4 Sr1 O3 C5 -146.2(3) 3_656 . . . ? O4 Sr1 O3 C5 33.8(3) . . . . ? O2 Sr1 O3 C5 142.8(3) . . . . ? O2 Sr1 O3 C5 -37.2(3) 3_656 . . . ? O3 Sr1 O3 C5 91(100) 3_656 . . . ? N1 Sr1 O3 C5 -127.2(3) 3_656 . . . ? N1 Sr1 O3 C5 52.8(3) . . . . ? O5 Sr1 O4 N1 176.5(3) 3_656 . . . ? O5 Sr1 O4 N1 -3.5(3) . . . . ? O1 Sr1 O4 N1 107.1(3) 3_656 . . . ? O1 Sr1 O4 N1 -72.9(3) . . . . ? O4 Sr1 O4 N1 -109(100) 3_656 . . . ? O2 Sr1 O4 N1 -8.7(3) . . . . ? O2 Sr1 O4 N1 171.3(3) 3_656 . . . ? O3 Sr1 O4 N1 54.2(3) . . . . ? O3 Sr1 O4 N1 -125.8(3) 3_656 . . . ? N1 Sr1 O4 N1 180.0 3_656 . . . ? O5 Sr1 O5 N1 96(100) 3_656 . . . ? O1 Sr1 O5 N1 -61.1(3) 3_656 . . . ? O1 Sr1 O5 N1 118.9(3) . . . . ? O4 Sr1 O5 N1 -176.5(3) 3_656 . . . ? O4 Sr1 O5 N1 3.5(3) . . . . ? O2 Sr1 O5 N1 178.3(3) . . . . ? O2 Sr1 O5 N1 -1.7(3) 3_656 . . . ? O3 Sr1 O5 N1 -119.1(3) . . . . ? O3 Sr1 O5 N1 60.9(3) 3_656 . . . ? N1 Sr1 O5 N1 180.0 3_656 . . . ? Sr1 O4 N1 O6 -175.9(4) . . . . ? Sr1 O4 N1 O5 6.1(4) . . . . ? Sr1 O5 N1 O6 175.8(4) . . . . ? Sr1 O5 N1 O4 -6.3(5) . . . . ? O5 Sr1 N1 O6 93(5) 3_656 . . . ? O5 Sr1 N1 O6 -87(5) . . . . ? O1 Sr1 N1 O6 31(5) 3_656 . . . ? O1 Sr1 N1 O6 -149(5) . . . . ? O4 Sr1 N1 O6 -80(5) 3_656 . . . ? O4 Sr1 N1 O6 100(5) . . . . ? O2 Sr1 N1 O6 -88(5) . . . . ? O2 Sr1 N1 O6 92(5) 3_656 . . . ? O3 Sr1 N1 O6 -28(5) . . . . ? O3 Sr1 N1 O6 152(5) 3_656 . . . ? N1 Sr1 N1 O6 -177(100) 3_656 . . . ? O5 Sr1 N1 O4 -6.5(5) 3_656 . . . ? O5 Sr1 N1 O4 173.5(5) . . . . ? O1 Sr1 N1 O4 -68.2(3) 3_656 . . . ? O1 Sr1 N1 O4 111.8(3) . . . . ? O4 Sr1 N1 O4 180.0 3_656 . . . ? O2 Sr1 N1 O4 172.0(3) . . . . ? O2 Sr1 N1 O4 -8.0(3) 3_656 . . . ? O3 Sr1 N1 O4 -128.0(3) . . . . ? O3 Sr1 N1 O4 52.0(3) 3_656 . . . ? N1 Sr1 N1 O4 84(100) 3_656 . . . ? O5 Sr1 N1 O5 180.0 3_656 . . . ? O1 Sr1 N1 O5 118.2(3) 3_656 . . . ? O1 Sr1 N1 O5 -61.8(3) . . . . ? O4 Sr1 N1 O5 6.5(5) 3_656 . . . ? O4 Sr1 N1 O5 -173.5(5) . . . . ? O2 Sr1 N1 O5 -1.6(3) . . . . ? O2 Sr1 N1 O5 178.4(3) 3_656 . . . ? O3 Sr1 N1 O5 58.4(3) . . . . ? O3 Sr1 N1 O5 -121.6(3) 3_656 . . . ? N1 Sr1 N1 O5 -90(100) 3_656 . . . ? C6 O1 C1 C2 -157.4(4) 3_656 . . . ? Sr1 O1 C1 C2 52.3(4) . . . . ? C3 O2 C2 C1 179.3(3) . . . . ? Sr1 O2 C2 C1 43.5(4) . . . . ? O1 C1 C2 O2 -61.3(4) . . . . ? C2 O2 C3 C4 169.1(4) . . . . ? Sr1 O2 C3 C4 -54.2(4) . . . . ? C5 O3 C4 C3 -174.9(3) . . . . ? Sr1 O3 C4 C3 -43.6(4) . . . . ? O2 C3 C4 O3 63.8(5) . . . . ? C4 O3 C5 C6 -168.8(3) . . . . ? Sr1 O3 C5 C6 57.4(3) . . . . ? O3 C5 C6 O1 -57.7(4) . . . 3_656 ? _diffrn_measured_fraction_theta_max 0.982 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.982 _refine_diff_density_max 2.033 _refine_diff_density_min -2.937 _refine_diff_density_rms 0.189 #===END Compound 6 data_bano315 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_formula_moiety ? _chemical_formula_sum 'C40 H80 Ba3 N6 O38' _chemical_formula_weight 1665.12 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' 'O' 'O' 0.0106 0.0060 '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' 'Ba' 'Ba' -0.3244 2.2819 '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 10.4078(3) _cell_length_b 16.1040(4) _cell_length_c 19.5482(7) _cell_angle_alpha 91.5420(10) _cell_angle_beta 104.8770(10) _cell_angle_gamma 104.0360(10) _cell_volume 3058.12(16) _cell_formula_units_Z 2 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.3 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.2 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.808 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1668 _exptl_absorpt_coefficient_mu 2.015 _exptl_absorpt_correction_type ? _exptl_absorpt_correction_T_min ? _exptl_absorpt_correction_T_max ? _exptl_special_details ; ? ; _diffrn_ambient_temperature 123(2) _diffrn_radiation_wavelength 0.71070 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type KappaCCD _diffrn_measurement_method ? _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 25782 _diffrn_reflns_av_R_equivalents 0.039 _diffrn_reflns_av_sigmaI/netI 0.0653 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -24 _diffrn_reflns_limit_l_max 24 _diffrn_reflns_theta_min 3.35 _diffrn_reflns_theta_max 26.00 _reflns_number_total 11048 _reflns_number_gt 9708 _reflns_threshold_expression >2sigma(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics RES2INS _computing_publication_material ? _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 w=1/[\s^2^(Fo^2^)+(0.0163P)^2^+4.4579P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.0028(3) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 11048 _refine_ls_number_parameters 842 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0374 _refine_ls_R_factor_gt 0.0320 _refine_ls_wR_factor_ref 0.0908 _refine_ls_wR_factor_gt 0.0855 _refine_ls_goodness_of_fit_ref 1.057 _refine_ls_restrained_S_all 1.057 _refine_ls_shift/su_max 0.038 _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_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Ba1 Ba -0.107432(18) 0.777478(10) 0.829251(8) 0.01544(7) Uani 1 d . . . Ba2 Ba -0.591711(17) 0.273632(10) 0.830483(8) 0.01492(7) Uani 1 d . . . Ba3 Ba -0.5000 0.0000 0.5000 0.01526(8) Uani 1 d S . . Ba4 Ba 0.0000 0.5000 0.5000 0.01757(8) Uani 1 d S . . O1 O -0.3751(2) 0.79587(16) 0.76133(12) 0.0291(5) Uani 1 d . . . O2 O -0.3762(2) 0.70139(15) 0.83833(11) 0.0254(5) Uani 1 d . . . O3 O -0.5693(3) 0.72144(19) 0.77533(15) 0.0407(6) Uani 1 d . . . O4 O -0.0877(2) 0.62378(15) 0.89437(12) 0.0255(5) Uani 1 d . . . O5 O 0.0477(3) 0.65566(15) 0.82525(13) 0.0307(5) Uani 1 d . . . O6 O 0.0359(3) 0.53771(16) 0.87744(14) 0.0348(6) Uani 1 d . . . O7 O -0.2546(3) 0.63856(15) 0.72163(12) 0.0354(6) Uani 1 d . . . O8 O -0.1637(2) 0.75061(14) 0.67561(11) 0.0251(5) Uani 1 d . . . O9 O -0.2911(3) 0.63542(16) 0.60780(12) 0.0358(6) Uani 1 d . . . O10 O -0.5891(2) 0.12191(15) 0.90047(12) 0.0250(5) Uani 1 d . . . O11 O -0.4367(2) 0.14992(15) 0.84074(11) 0.0258(5) Uani 1 d . . . O12 O -0.4732(3) 0.02932(16) 0.88897(15) 0.0373(6) Uani 1 d . . . O13 O -0.6233(2) 0.23619(14) 0.67979(11) 0.0243(5) Uani 1 d . . . O14 O -0.7383(3) 0.13381(15) 0.72699(12) 0.0288(5) Uani 1 d . . . O15 O -0.7991(3) 0.14015(16) 0.61301(11) 0.0290(5) Uani 1 d . . . O16 O -0.8607(3) 0.28633(16) 0.74611(13) 0.0313(5) Uani 1 d . . . O17 O -0.8650(2) 0.20906(16) 0.83516(11) 0.0259(5) Uani 1 d . . . O18 O -1.0550(3) 0.22954(19) 0.76968(15) 0.0395(6) Uani 1 d . . . N1 N -0.4421(3) 0.73870(19) 0.79121(14) 0.0239(6) Uani 1 d . . . N2 N -0.0013(3) 0.60458(17) 0.86593(14) 0.0235(6) Uani 1 d . . . N3 N -0.2372(3) 0.67442(17) 0.66819(13) 0.0188(5) Uani 1 d . . . N4 N -0.4995(3) 0.09905(17) 0.87677(13) 0.0222(6) Uani 1 d . . . N5 N -0.7211(3) 0.16974(17) 0.67248(13) 0.0196(5) Uani 1 d . . . N6 N -0.9287(3) 0.24099(18) 0.78327(14) 0.0232(6) Uani 1 d . . . O1A O 0.1418(2) 0.82296(14) 0.94604(11) 0.0214(5) Uani 1 d . . . O2A O 0.1543(2) 0.86354(14) 0.80819(11) 0.0231(5) Uani 1 d . . . O3A O -0.0741(2) 0.93888(14) 0.76402(11) 0.0210(5) Uani 1 d . . . O4A O -0.1505(2) 0.93457(14) 0.89210(11) 0.0226(5) Uani 1 d . . . O5A O -0.1185(2) 0.80217(14) 0.97326(10) 0.0190(4) Uani 1 d . . . C1A C 0.2670(3) 0.8736(2) 0.93500(16) 0.0234(7) Uani 1 d . . . H1A2 H 0.3472 0.8630 0.9703 0.028 Uiso 1 calc R . . H1A1 H 0.2708 0.9355 0.9405 0.028 Uiso 1 calc R . . C2A C 0.2699(3) 0.8480(2) 0.86062(16) 0.0240(7) Uani 1 d . . . H2A2 H 0.3566 0.8813 0.8519 0.029 Uiso 1 calc R . . H2A1 H 0.2674 0.7863 0.8560 0.029 Uiso 1 calc R . . C3A C 0.1724(3) 0.9526(2) 0.79357(18) 0.0277(7) Uani 1 d . . . H3A2 H 0.2550 0.9724 0.7761 0.033 Uiso 1 calc R . . H3A1 H 0.1839 0.9894 0.8373 0.033 Uiso 1 calc R . . C4A C 0.0457(3) 0.9576(2) 0.73784(17) 0.0260(7) Uani 1 d . . . H4A2 H 0.0596 1.0160 0.7216 0.031 Uiso 1 calc R . . H4A1 H 0.0307 0.9161 0.6964 0.031 Uiso 1 calc R . . C5A C -0.0864(4) 1.0130(2) 0.80132(17) 0.0266(7) Uani 1 d . . . H5A2 H -0.1082 1.0557 0.7677 0.032 Uiso 1 calc R . . H5A1 H 0.0012 1.0400 0.8374 0.032 Uiso 1 calc R . . C6A C -0.1999(4) 0.9845(2) 0.83668(16) 0.0266(7) Uani 1 d . . . H6A2 H -0.2216 1.0349 0.8566 0.032 Uiso 1 calc R . . H6A1 H -0.2841 0.9494 0.8021 0.032 Uiso 1 calc R . . C7A C -0.2440(3) 0.9047(2) 0.93408(16) 0.0216(6) Uani 1 d . . . H7A2 H -0.3232 0.8584 0.9065 0.026 Uiso 1 calc R . . H7A1 H -0.2789 0.9524 0.9488 0.026 Uiso 1 calc R . . C8A C -0.1645(3) 0.8714(2) 0.99823(15) 0.0199(6) Uani 1 d . . . H8A2 H -0.0847 0.9177 1.0254 0.024 Uiso 1 calc R . . H8A1 H -0.2239 0.8507 1.0297 0.024 Uiso 1 calc R . . C9A C -0.0027(3) 0.7854(2) 1.02354(15) 0.0210(6) Uani 1 d . . . H9A2 H -0.0033 0.7243 1.0159 0.025 Uiso 1 calc R . . H9A1 H -0.0099 0.7961 1.0724 0.025 Uiso 1 calc R . . C10A C 0.1308(3) 0.8420(2) 1.01595(15) 0.0236(7) Uani 1 d . . . H10B H 0.1321 0.9033 1.0232 0.028 Uiso 1 calc R . . H10A H 0.2095 0.8310 1.0521 0.028 Uiso 1 calc R . . O1B O -0.3467(2) 0.32504(14) 0.95047(11) 0.0218(5) Uani 1 d . . . O2B O -0.3255(2) 0.35888(14) 0.81248(11) 0.0231(5) Uani 1 d . . . O3B O -0.5555(2) 0.42938(14) 0.76240(11) 0.0228(5) Uani 1 d . . . O4B O -0.6416(2) 0.43291(15) 0.88565(11) 0.0262(5) Uani 1 d . . . O5B O -0.6118(2) 0.30532(14) 0.97134(11) 0.0207(4) Uani 1 d . . . C1B C -0.2219(3) 0.3765(2) 0.94035(17) 0.0245(7) Uani 1 d . . . H1B2 H -0.1422 0.3692 0.9779 0.029 Uiso 1 calc R . . H1B1 H -0.2220 0.4380 0.9428 0.029 Uiso 1 calc R . . C2B C -0.2120(3) 0.3478(2) 0.86813(16) 0.0254(7) Uani 1 d . . . H2B2 H -0.1246 0.3815 0.8604 0.031 Uiso 1 calc R . . H2B1 H -0.2111 0.2864 0.8665 0.031 Uiso 1 calc R . . C3B C -0.3086(4) 0.4447(2) 0.79241(18) 0.0311(8) Uani 1 d . . . H3B2 H -0.2269 0.4617 0.7739 0.037 Uiso 1 calc R . . H3B1 H -0.2959 0.4853 0.8340 0.037 Uiso 1 calc R . . C4B C -0.4366(4) 0.4462(2) 0.73575(16) 0.0268(7) Uani 1 d . . . H4B2 H -0.4241 0.5033 0.7170 0.032 Uiso 1 calc R . . H4B1 H -0.4514 0.4025 0.6960 0.032 Uiso 1 calc R . . C5B C -0.5751(4) 0.5060(2) 0.79225(17) 0.0302(8) Uani 1 d . . . H5B2 H -0.5991 0.5437 0.7545 0.036 Uiso 1 calc R . . H5B1 H -0.4897 0.5379 0.8278 0.036 Uiso 1 calc R . . C6B C -0.6903(4) 0.4793(2) 0.82699(17) 0.0300(8) Uani 1 d . . . H6B2 H -0.7143 0.5304 0.8440 0.036 Uiso 1 calc R . . H6B1 H -0.7731 0.4422 0.7927 0.036 Uiso 1 calc R . . C7B C -0.7374(3) 0.4056(2) 0.92682(17) 0.0253(7) Uani 1 d . . . H7B2 H -0.8158 0.3583 0.8998 0.030 Uiso 1 calc R . . H7B1 H -0.7733 0.4539 0.9391 0.030 Uiso 1 calc R . . C8B C -0.6595(3) 0.3752(2) 0.99314(16) 0.0235(7) Uani 1 d . . . H8B2 H -0.5807 0.4224 1.0199 0.028 Uiso 1 calc R . . H8B1 H -0.7204 0.3559 1.0242 0.028 Uiso 1 calc R . . C9B C -0.4989(3) 0.2888(2) 1.02398(15) 0.0222(6) Uani 1 d . . . H9B2 H -0.4997 0.2275 1.0174 0.027 Uiso 1 calc R . . H9B1 H -0.5100 0.3001 1.0719 0.027 Uiso 1 calc R . . C10B C -0.3628(3) 0.3442(2) 1.01918(15) 0.0250(7) Uani 1 d . . . H10D H -0.3604 0.4057 1.0262 0.030 Uiso 1 calc R . . H10C H -0.2869 0.3324 1.0566 0.030 Uiso 1 calc R . . O1C O -0.3625(3) 0.09683(14) 0.40840(12) 0.0291(5) Uani 1 d . . . O2C O -0.5406(2) 0.16271(14) 0.46594(11) 0.0230(5) Uani 1 d . . . O3C O -0.7632(2) 0.02994(14) 0.47556(12) 0.0255(5) Uani 1 d . . . O4C O -0.7379(2) -0.12570(14) 0.42312(11) 0.0239(5) Uani 1 d . . . O5C O -0.5265(2) -0.06875(16) 0.36000(11) 0.0294(5) Uani 1 d . . . C1C C -0.4032(4) 0.1731(2) 0.38479(18) 0.0285(7) Uani 1 d . . . H1C2 H -0.4038 0.1772 0.3343 0.034 Uiso 1 calc R . . H1C1 H -0.3355 0.2245 0.4130 0.034 Uiso 1 calc R . . C2C C -0.5437(4) 0.1712(2) 0.39271(17) 0.0301(7) Uani 1 d . . . H2C2 H -0.5684 0.2250 0.3781 0.036 Uiso 1 calc R . . H2C1 H -0.6133 0.1222 0.3622 0.036 Uiso 1 calc R . . C3C C -0.6568(3) 0.1793(2) 0.48420(17) 0.0247(7) Uani 1 d . . . H3C2 H -0.6696 0.2350 0.4675 0.030 Uiso 1 calc R . . H3C1 H -0.6386 0.1842 0.5366 0.030 Uiso 1 calc R . . C4C C -0.7871(3) 0.1098(2) 0.45218(16) 0.0249(7) Uani 1 d . . . H4C2 H -0.8643 0.1220 0.4680 0.030 Uiso 1 calc R . . H4C1 H -0.8109 0.1072 0.3996 0.030 Uiso 1 calc R . . C5C C -0.8795(3) -0.0426(2) 0.44893(18) 0.0269(7) Uani 1 d . . . H5C2 H -0.9630 -0.0223 0.4299 0.032 Uiso 1 calc R . . H5C1 H -0.8940 -0.0781 0.4882 0.032 Uiso 1 calc R . . C6C C -0.8571(3) -0.0964(2) 0.39120(17) 0.0275(7) Uani 1 d . . . H6C2 H -0.9381 -0.1459 0.3724 0.033 Uiso 1 calc R . . H6C1 H -0.8418 -0.0618 0.3516 0.033 Uiso 1 calc R . . C7C C -0.7054(4) -0.1832(2) 0.37601(17) 0.0279(7) Uani 1 d . . . H7C2 H -0.7906 -0.2270 0.3508 0.033 Uiso 1 calc R . . H7C1 H -0.6409 -0.2134 0.4045 0.033 Uiso 1 calc R . . C8C C -0.6419(3) -0.1366(2) 0.32223(17) 0.0265(7) Uani 1 d . . . H8C2 H -0.6117 -0.1767 0.2944 0.032 Uiso 1 calc R . . H8C1 H -0.7100 -0.1127 0.2890 0.032 Uiso 1 calc R . . C9C C -0.4633(4) -0.0166(2) 0.31292(18) 0.0332(8) Uani 1 d . . . H9C2 H -0.5265 0.0159 0.2865 0.040 Uiso 1 calc R . . H9C1 H -0.4423 -0.0534 0.2781 0.040 Uiso 1 calc R . . C10C C -0.3341(4) 0.0440(2) 0.35680(19) 0.0346(8) Uani 1 d . . . H10F H -0.2701 0.0109 0.3814 0.042 Uiso 1 calc R . . H10E H -0.2890 0.0809 0.3255 0.042 Uiso 1 calc R . . O1D O 0.1714(2) 0.59773(15) 0.41965(12) 0.0267(5) Uani 1 d . . . O2D O -0.0709(2) 0.47222(15) 0.34932(11) 0.0275(5) Uani 1 d . . . O3D O -0.1098(13) 0.3308(9) 0.4351(7) 0.0215(18) Uani 0.50 d P . . O4D O 0.1106(3) 0.36928(15) 0.55649(12) 0.0309(5) Uani 1 d . . . O5D O 0.2741(9) 0.5098(6) 0.5273(5) 0.049(2) Uani 0.50 d P . . O13D O -0.0793(13) 0.3288(9) 0.4218(7) 0.025(2) Uani 0.50 d P . . O15D O 0.2914(9) 0.5350(5) 0.5524(4) 0.0257(17) Uani 0.50 d P . . C1D C 0.1036(4) 0.5944(2) 0.34466(17) 0.0313(7) Uani 1 d . . . H1D1 H 0.1726 0.6196 0.3192 0.038 Uiso 1 calc R . . H1D2 H 0.0358 0.6293 0.3382 0.038 Uiso 1 calc R . . C2D C 0.0314(4) 0.5036(2) 0.31325(18) 0.0293(7) Uani 1 d . . . H2D1 H -0.0118 0.5024 0.2617 0.035 Uiso 1 calc R . . H2D2 H 0.0976 0.4676 0.3200 0.035 Uiso 1 calc R . . C3D C -0.1571(4) 0.3876(2) 0.32025(18) 0.0317(8) Uani 1 d . . . H3D1 H -0.1661 0.3807 0.2686 0.038 Uiso 1 calc R . . H3D2 H -0.2501 0.3821 0.3265 0.038 Uiso 1 calc R . . C4D C -0.1014(4) 0.3194(2) 0.3544(2) 0.0422(10) Uani 1 d . . . H4D1 H -0.0050 0.3264 0.3528 0.051 Uiso 1 calc R . . H4D2 H -0.1572 0.2621 0.3309 0.051 Uiso 1 calc R . . C5D C -0.0119(9) 0.2668(5) 0.4528(4) 0.0349(17) Uani 0.50 d P . . H5D1 H -0.0612 0.2065 0.4346 0.042 Uiso 0.50 calc PR . . H5D2 H 0.0709 0.2848 0.4353 0.042 Uiso 0.50 calc PR . . C6D C 0.0199(11) 0.2808(5) 0.5295(4) 0.0369(18) Uani 0.50 d P . . H6D1 H 0.0667 0.2375 0.5513 0.044 Uiso 0.50 calc PR . . H6D2 H -0.0667 0.2733 0.5437 0.044 Uiso 0.50 calc PR . . C7D C 0.2499(16) 0.3762(10) 0.5794(9) 0.056(4) Uani 0.50 d P . . H7D1 H 0.2744 0.3355 0.5493 0.067 Uiso 0.50 calc PR . . H7D2 H 0.2736 0.3608 0.6290 0.067 Uiso 0.50 calc PR . . C8D C 0.323(2) 0.4574(17) 0.5763(12) 0.063(7) Uani 0.50 d P . . H8D1 H 0.3431 0.4884 0.6238 0.075 Uiso 0.50 calc PR . . H8D2 H 0.4123 0.4530 0.5696 0.075 Uiso 0.50 calc PR . . C9D C 0.3635(4) 0.5925(3) 0.5129(2) 0.0439(10) Uani 1 d . . . H9D1 H 0.3502 0.6433 0.5371 0.053 Uiso 1 calc R . . H9D2 H 0.4622 0.5931 0.5270 0.053 Uiso 1 calc R . . C10D C 0.3080(4) 0.5877(2) 0.4339(2) 0.0353(8) Uani 1 d . . . H10G H 0.3661 0.6339 0.4143 0.042 Uiso 1 calc R . . H10H H 0.3072 0.5315 0.4116 0.042 Uiso 1 calc R . . C15D C -0.0624(8) 0.2671(4) 0.4800(4) 0.0268(15) Uani 0.50 d P . . H15A H -0.1119 0.2761 0.5155 0.032 Uiso 0.50 calc PR . . H15B H -0.0950 0.2063 0.4598 0.032 Uiso 0.50 calc PR . . C16D C 0.0939(8) 0.2936(4) 0.5125(4) 0.0238(14) Uani 0.50 d P . . H16A H 0.1258 0.2487 0.5407 0.029 Uiso 0.50 calc PR . . H16B H 0.1434 0.3058 0.4754 0.029 Uiso 0.50 calc PR . . C17D C 0.2565(15) 0.4022(8) 0.6006(6) 0.029(2) Uani 0.50 d P . . H17A H 0.2958 0.3529 0.6139 0.035 Uiso 0.50 calc PR . . H17B H 0.2580 0.4340 0.6449 0.035 Uiso 0.50 calc PR . . C18D C 0.347(2) 0.4622(14) 0.5610(11) 0.031(3) Uani 0.50 d P . . H18A H 0.4447 0.4790 0.5894 0.037 Uiso 0.50 calc PR . . H18B H 0.3412 0.4338 0.5143 0.037 Uiso 0.50 calc PR . . 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 0.01528(11) 0.01491(11) 0.01462(10) 0.00046(7) 0.00429(7) 0.00095(7) Ba2 0.01478(11) 0.01401(11) 0.01455(10) 0.00137(6) 0.00321(7) 0.00188(7) Ba3 0.01676(14) 0.01416(13) 0.01404(12) 0.00172(9) 0.00266(10) 0.00401(10) Ba4 0.01491(14) 0.01802(14) 0.02099(13) 0.00292(10) 0.00429(10) 0.00697(11) O1 0.0217(12) 0.0353(13) 0.0270(11) 0.0097(10) 0.0049(10) 0.0020(10) O2 0.0236(12) 0.0294(12) 0.0204(10) 0.0039(9) 0.0052(9) 0.0022(10) O3 0.0158(12) 0.0480(17) 0.0513(16) 0.0021(13) 0.0053(12) -0.0003(11) O4 0.0286(13) 0.0238(12) 0.0272(11) 0.0041(9) 0.0113(10) 0.0083(10) O5 0.0349(14) 0.0216(12) 0.0404(13) 0.0025(10) 0.0190(11) 0.0068(11) O6 0.0322(14) 0.0239(13) 0.0451(14) -0.0004(11) -0.0005(11) 0.0133(11) O7 0.0509(17) 0.0237(12) 0.0234(11) 0.0020(9) 0.0108(11) -0.0066(12) O8 0.0294(12) 0.0203(11) 0.0245(11) 0.0027(9) 0.0089(9) 0.0027(10) O9 0.0464(16) 0.0304(13) 0.0222(11) -0.0092(10) 0.0003(11) 0.0052(12) O10 0.0277(12) 0.0244(12) 0.0278(11) 0.0053(9) 0.0124(10) 0.0105(10) O11 0.0256(12) 0.0252(12) 0.0273(11) 0.0013(9) 0.0093(10) 0.0060(10) O12 0.0324(14) 0.0198(13) 0.0602(17) 0.0072(11) 0.0070(13) 0.0134(11) O13 0.0244(12) 0.0218(11) 0.0244(11) 0.0024(9) 0.0071(9) 0.0011(10) O14 0.0372(14) 0.0207(11) 0.0246(11) 0.0047(9) 0.0089(10) -0.0007(11) O15 0.0268(13) 0.0351(14) 0.0190(10) -0.0057(9) -0.0008(9) 0.0051(11) O16 0.0268(13) 0.0317(13) 0.0353(13) 0.0131(10) 0.0079(10) 0.0070(11) O17 0.0201(11) 0.0346(13) 0.0189(10) 0.0039(9) 0.0018(9) 0.0029(10) O18 0.0158(12) 0.0483(17) 0.0474(15) 0.0001(12) -0.0008(11) 0.0057(11) N1 0.0185(14) 0.0273(15) 0.0210(12) -0.0047(11) 0.0042(11) -0.0010(12) N2 0.0220(14) 0.0189(14) 0.0238(13) -0.0057(10) 0.0013(11) 0.0006(12) N3 0.0175(13) 0.0198(13) 0.0179(12) -0.0027(10) 0.0031(10) 0.0049(11) N4 0.0212(14) 0.0189(14) 0.0223(12) -0.0024(10) 0.0013(11) 0.0027(11) N5 0.0200(13) 0.0172(13) 0.0213(12) 0.0009(10) 0.0060(10) 0.0042(11) N6 0.0211(14) 0.0226(14) 0.0222(13) -0.0053(11) 0.0031(11) 0.0023(12) O1A 0.0167(11) 0.0270(12) 0.0182(10) -0.0003(8) 0.0049(8) 0.0012(9) O2A 0.0194(11) 0.0258(12) 0.0210(10) 0.0030(8) 0.0021(9) 0.0036(9) O3A 0.0212(11) 0.0187(11) 0.0215(10) 0.0020(8) 0.0060(9) 0.0019(9) O4A 0.0233(12) 0.0256(12) 0.0216(10) 0.0076(9) 0.0065(9) 0.0103(10) O5A 0.0213(11) 0.0197(11) 0.0162(9) 0.0004(8) 0.0048(8) 0.0059(9) C1A 0.0130(14) 0.0267(17) 0.0265(15) 0.0013(13) 0.0039(12) -0.0005(13) C2A 0.0158(15) 0.0307(18) 0.0261(15) 0.0065(13) 0.0058(13) 0.0062(13) C3A 0.0191(16) 0.0300(18) 0.0285(16) 0.0110(13) 0.0046(13) -0.0031(14) C4A 0.0216(16) 0.0293(17) 0.0244(15) 0.0104(13) 0.0071(13) 0.0000(14) C5A 0.0360(19) 0.0163(15) 0.0230(15) 0.0026(12) 0.0017(14) 0.0052(14) C6A 0.0337(19) 0.0254(17) 0.0226(15) 0.0054(12) 0.0035(14) 0.0153(15) C7A 0.0219(16) 0.0220(16) 0.0233(14) 0.0016(12) 0.0076(12) 0.0086(13) C8A 0.0200(15) 0.0216(15) 0.0190(13) 0.0004(11) 0.0075(12) 0.0052(13) C9A 0.0234(16) 0.0231(16) 0.0162(13) 0.0044(11) 0.0036(12) 0.0066(13) C10A 0.0202(16) 0.0306(17) 0.0171(14) 0.0011(12) 0.0024(12) 0.0044(14) O1B 0.0168(11) 0.0272(12) 0.0187(10) -0.0015(8) 0.0048(9) 0.0007(9) O2B 0.0197(11) 0.0261(12) 0.0194(10) 0.0024(8) 0.0022(9) 0.0013(9) O3B 0.0260(12) 0.0158(10) 0.0227(10) 0.0044(8) 0.0046(9) 0.0002(9) O4B 0.0282(13) 0.0264(12) 0.0260(11) 0.0074(9) 0.0066(10) 0.0111(10) O5B 0.0238(12) 0.0199(11) 0.0178(10) -0.0006(8) 0.0057(9) 0.0046(9) C1B 0.0140(15) 0.0288(17) 0.0260(15) 0.0029(13) 0.0028(13) -0.0002(13) C2B 0.0156(15) 0.0344(19) 0.0262(15) 0.0046(13) 0.0048(13) 0.0070(14) C3B 0.0272(18) 0.0330(19) 0.0262(16) 0.0078(14) 0.0085(14) -0.0072(15) C4B 0.0299(18) 0.0261(17) 0.0196(14) 0.0074(12) 0.0066(13) -0.0021(14) C5B 0.048(2) 0.0143(15) 0.0252(16) 0.0016(12) 0.0022(15) 0.0098(16) C6B 0.041(2) 0.0261(17) 0.0259(16) 0.0045(13) 0.0050(15) 0.0186(16) C7B 0.0237(17) 0.0241(16) 0.0307(16) -0.0007(13) 0.0096(14) 0.0088(14) C8B 0.0249(17) 0.0232(16) 0.0234(15) -0.0022(12) 0.0098(13) 0.0052(14) C9B 0.0248(16) 0.0246(16) 0.0154(13) 0.0037(11) 0.0041(12) 0.0045(14) C10B 0.0247(17) 0.0325(18) 0.0151(13) 0.0006(12) 0.0037(12) 0.0045(14) O1C 0.0445(15) 0.0198(11) 0.0307(12) 0.0024(9) 0.0201(11) 0.0118(11) O2C 0.0256(12) 0.0247(12) 0.0210(10) 0.0053(9) 0.0064(9) 0.0106(10) O3C 0.0206(11) 0.0220(12) 0.0313(12) 0.0026(9) 0.0039(9) 0.0042(10) O4C 0.0225(11) 0.0218(11) 0.0247(10) -0.0001(8) 0.0039(9) 0.0041(9) O5C 0.0220(12) 0.0363(13) 0.0233(11) -0.0101(10) 0.0052(9) -0.0022(10) C1C 0.0294(18) 0.0266(17) 0.0320(17) 0.0094(13) 0.0128(14) 0.0062(14) C2C 0.0288(18) 0.0371(19) 0.0267(16) 0.0124(14) 0.0089(14) 0.0103(15) C3C 0.0272(17) 0.0219(16) 0.0289(16) 0.0017(12) 0.0098(14) 0.0115(14) C4C 0.0246(16) 0.0247(16) 0.0270(15) 0.0039(12) 0.0057(13) 0.0104(14) C5C 0.0211(17) 0.0252(17) 0.0339(17) -0.0002(13) 0.0097(14) 0.0031(14) C6C 0.0186(16) 0.0285(17) 0.0303(16) -0.0032(13) 0.0018(13) 0.0022(14) C7C 0.0285(17) 0.0214(16) 0.0305(16) -0.0058(13) 0.0005(14) 0.0092(14) C8C 0.0186(16) 0.0327(18) 0.0243(15) -0.0092(13) 0.0016(13) 0.0050(14) C9C 0.0288(19) 0.045(2) 0.0254(16) -0.0070(15) 0.0142(14) 0.0017(16) C10C 0.0336(19) 0.0369(19) 0.0352(18) -0.0041(15) 0.0136(15) 0.0088(16) O1D 0.0243(12) 0.0276(12) 0.0278(11) -0.0017(9) 0.0096(10) 0.0036(10) O2D 0.0282(13) 0.0296(12) 0.0238(11) -0.0014(9) 0.0097(10) 0.0031(10) O3D 0.020(5) 0.019(3) 0.029(5) 0.001(3) 0.009(3) 0.008(3) O4D 0.0366(14) 0.0266(13) 0.0312(12) 0.0029(10) 0.0023(10) 0.0189(11) O5D 0.019(4) 0.068(7) 0.065(6) 0.038(5) 0.010(4) 0.016(4) O13D 0.026(6) 0.022(3) 0.028(5) -0.002(3) 0.004(3) 0.012(4) O15D 0.017(3) 0.034(3) 0.021(3) -0.016(2) -0.007(2) 0.010(3) C1D 0.0347(19) 0.0313(18) 0.0262(16) 0.0024(13) 0.0092(14) 0.0044(15) C2D 0.0293(18) 0.0331(18) 0.0268(16) 0.0002(13) 0.0133(14) 0.0048(15) C3D 0.0260(18) 0.036(2) 0.0278(16) -0.0101(14) 0.0074(14) -0.0012(15) C4D 0.0269(19) 0.030(2) 0.064(3) -0.0147(18) 0.0133(18) -0.0011(16) C5D 0.043(5) 0.021(4) 0.042(4) 0.005(3) 0.013(4) 0.010(3) C6D 0.055(6) 0.020(4) 0.039(5) 0.006(3) 0.011(5) 0.017(4) C7D 0.036(6) 0.049(9) 0.077(12) 0.013(7) -0.012(8) 0.027(6) C8D 0.022(9) 0.080(10) 0.073(13) 0.030(10) -0.014(8) 0.012(7) C9D 0.0180(18) 0.054(3) 0.058(2) 0.004(2) 0.0100(17) 0.0054(17) C10D 0.0246(18) 0.0312(19) 0.051(2) -0.0030(16) 0.0149(16) 0.0052(15) C15D 0.032(4) 0.019(3) 0.036(4) 0.010(3) 0.013(4) 0.013(3) C16D 0.026(4) 0.020(3) 0.032(4) 0.004(3) 0.012(3) 0.014(3) C17D 0.031(5) 0.038(7) 0.023(5) 0.001(4) 0.003(4) 0.021(5) C18D 0.019(6) 0.038(6) 0.043(6) 0.014(4) 0.012(4) 0.016(5) _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 O2 2.822(2) . ? Ba1 O5 2.838(2) . ? Ba1 O4 2.841(2) . ? Ba1 O1 2.852(2) . ? Ba1 O7 2.865(2) . ? Ba1 O5A 2.8678(19) . ? Ba1 O2A 2.879(2) . ? Ba1 O1A 2.903(2) . ? Ba1 O8 2.908(2) . ? Ba1 O3A 2.910(2) . ? Ba1 O4A 2.963(2) . ? Ba1 N1 3.266(3) . ? Ba2 O17 2.808(2) . ? Ba2 O14 2.828(2) . ? Ba2 O11 2.833(2) . ? Ba2 O10 2.835(2) . ? Ba2 O5B 2.856(2) . ? Ba2 O3B 2.861(2) . ? Ba2 O2B 2.893(2) . ? Ba2 O13 2.908(2) . ? Ba2 O1B 2.914(2) . ? Ba2 O16 2.920(2) . ? Ba2 O4B 2.966(2) . ? Ba2 N4 3.262(3) . ? Ba3 O3C 2.818(2) . ? Ba3 O3C 2.818(2) 2_456 ? Ba3 O2C 2.824(2) . ? Ba3 O2C 2.824(2) 2_456 ? Ba3 O4C 2.825(2) . ? Ba3 O4C 2.825(2) 2_456 ? Ba3 O1C 2.841(2) . ? Ba3 O1C 2.841(2) 2_456 ? Ba3 O5C 2.845(2) . ? Ba3 O5C 2.845(2) 2_456 ? Ba4 O5D 2.728(9) 2_566 ? Ba4 O5D 2.728(9) . ? Ba4 O4D 2.761(2) 2_566 ? Ba4 O4D 2.761(2) . ? Ba4 O3D 2.811(14) 2_566 ? Ba4 O3D 2.811(14) . ? Ba4 O2D 2.841(2) . ? Ba4 O2D 2.841(2) 2_566 ? Ba4 O15D 2.847(8) 2_566 ? Ba4 O15D 2.847(8) . ? Ba4 O1D 2.887(2) . ? Ba4 O1D 2.887(2) 2_566 ? O1 N1 1.266(4) . ? O2 N1 1.259(4) . ? O3 N1 1.238(4) . ? O4 N2 1.263(4) . ? O5 N2 1.269(4) . ? O6 N2 1.237(4) . ? O7 N3 1.239(3) . ? O8 N3 1.261(3) . ? O9 N3 1.246(3) . ? O10 N4 1.265(4) . ? O11 N4 1.266(4) . ? O12 N4 1.234(4) . ? O13 N5 1.261(3) . ? O14 N5 1.258(3) . ? O15 N5 1.239(3) . ? O16 N6 1.266(4) . ? O17 N6 1.257(4) . ? O18 N6 1.238(4) . ? O1A C1A 1.431(4) . ? O1A C10A 1.432(4) . ? O2A C2A 1.444(4) . ? O2A C3A 1.447(4) . ? O3A C5A 1.431(4) . ? O3A C4A 1.435(4) . ? O4A C6A 1.430(4) . ? O4A C7A 1.433(4) . ? O5A C9A 1.433(4) . ? O5A C8A 1.436(3) . ? C1A C2A 1.510(4) . ? C3A C4A 1.500(4) . ? C5A C6A 1.502(5) . ? C7A C8A 1.504(4) . ? C9A C10A 1.511(5) . ? O1B C1B 1.425(4) . ? O1B C10B 1.430(4) . ? O2B C3B 1.429(4) . ? O2B C2B 1.437(4) . ? O3B C5B 1.431(4) . ? O3B C4B 1.432(4) . ? O4B C7B 1.433(4) . ? O4B C6B 1.435(4) . ? O5B C8B 1.431(4) . ? O5B C9B 1.434(4) . ? C1B C2B 1.510(4) . ? C3B C4B 1.504(5) . ? C5B C6B 1.505(5) . ? C7B C8B 1.505(4) . ? C9B C10B 1.506(5) . ? O1C C10C 1.435(4) . ? O1C C1C 1.443(4) . ? O2C C3C 1.426(4) . ? O2C C2C 1.435(4) . ? O3C C4C 1.434(4) . ? O3C C5C 1.435(4) . ? O4C C6C 1.433(4) . ? O4C C7C 1.444(4) . ? O5C C8C 1.431(4) . ? O5C C9C 1.439(4) . ? C1C C2C 1.503(5) . ? C3C C4C 1.508(5) . ? C5C C6C 1.503(4) . ? C7C C8C 1.504(5) . ? C9C C10C 1.491(5) . ? O1D C10D 1.427(4) . ? O1D C1D 1.448(4) . ? O2D C2D 1.425(4) . ? O2D C3D 1.445(4) . ? O3D C5D 1.601(15) . ? O3D C4D 1.611(11) . ? O4D C7D 1.378(16) . ? O4D C16D 1.421(7) . ? O4D C17D 1.497(14) . ? O4D C6D 1.500(9) . ? O5D O15D 0.590(9) . ? O5D C8D 1.37(3) . ? O5D C9D 1.508(10) . ? O13D C15D 1.535(16) . ? O15D C18D 1.43(2) . ? C1D C2D 1.504(5) . ? C3D C4D 1.462(6) . ? C5D C6D 1.448(11) . ? C7D C8D 1.36(3) . ? C7D C16D 1.971(17) . ? C9D C10D 1.496(5) . ? C15D C16D 1.533(10) . ? C17D C18D 1.55(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 O2 Ba1 O5 112.78(7) . . ? O2 Ba1 O4 75.38(7) . . ? O5 Ba1 O4 45.07(7) . . ? O2 Ba1 O1 44.95(7) . . ? O5 Ba1 O1 137.75(7) . . ? O4 Ba1 O1 117.98(7) . . ? O2 Ba1 O7 66.83(7) . . ? O5 Ba1 O7 68.70(8) . . ? O4 Ba1 O7 73.70(7) . . ? O1 Ba1 O7 69.16(8) . . ? O2 Ba1 O5A 70.60(6) . . ? O5 Ba1 O5A 107.27(6) . . ? O4 Ba1 O5A 71.77(6) . . ? O1 Ba1 O5A 97.42(6) . . ? O7 Ba1 O5A 130.30(7) . . ? O2 Ba1 O2A 174.25(6) . . ? O5 Ba1 O2A 70.91(7) . . ? O4 Ba1 O2A 109.81(7) . . ? O1 Ba1 O2A 129.34(6) . . ? O7 Ba1 O2A 111.71(7) . . ? O5A Ba1 O2A 113.01(6) . . ? O2 Ba1 O1A 126.64(6) . . ? O5 Ba1 O1A 70.51(7) . . ? O4 Ba1 O1A 73.76(7) . . ? O1 Ba1 O1A 150.54(7) . . ? O7 Ba1 O1A 138.81(7) . . ? O5A Ba1 O1A 58.88(6) . . ? O2A Ba1 O1A 58.34(6) . . ? O2 Ba1 O8 97.43(6) . . ? O5 Ba1 O8 82.32(7) . . ? O4 Ba1 O8 111.58(6) . . ? O1 Ba1 O8 69.52(7) . . ? O7 Ba1 O8 43.90(6) . . ? O5A Ba1 O8 166.72(7) . . ? O2A Ba1 O8 78.48(6) . . ? O1A Ba1 O8 134.22(6) . . ? O2 Ba1 O3A 115.24(6) . . ? O5 Ba1 O3A 125.68(7) . . ? O4 Ba1 O3A 169.37(7) . . ? O1 Ba1 O3A 72.21(7) . . ? O7 Ba1 O3A 109.28(6) . . ? O5A Ba1 O3A 111.28(6) . . ? O2A Ba1 O3A 59.56(6) . . ? O1A Ba1 O3A 98.80(6) . . ? O8 Ba1 O3A 67.94(6) . . ? O2 Ba1 O4A 83.91(7) . . ? O5 Ba1 O4A 152.17(7) . . ? O4 Ba1 O4A 127.37(6) . . ? O1 Ba1 O4A 69.81(7) . . ? O7 Ba1 O4A 138.97(7) . . ? O5A Ba1 O4A 55.72(6) . . ? O2A Ba1 O4A 94.48(6) . . ? O1A Ba1 O4A 81.66(6) . . ? O8 Ba1 O4A 118.82(6) . . ? O3A Ba1 O4A 57.22(6) . . ? O2 Ba1 N1 22.38(7) . . ? O5 Ba1 N1 126.83(7) . . ? O4 Ba1 N1 96.36(7) . . ? O1 Ba1 N1 22.60(7) . . ? O7 Ba1 N1 65.22(8) . . ? O5A Ba1 N1 84.31(6) . . ? O2A Ba1 N1 151.89(7) . . ? O1A Ba1 N1 143.19(6) . . ? O8 Ba1 N1 82.55(7) . . ? O3A Ba1 N1 94.10(7) . . ? O4A Ba1 N1 76.72(7) . . ? O17 Ba2 O14 67.28(7) . . ? O17 Ba2 O11 114.89(7) . . ? O14 Ba2 O11 71.19(7) . . ? O17 Ba2 O10 75.79(7) . . ? O14 Ba2 O10 73.30(6) . . ? O11 Ba2 O10 45.06(7) . . ? O17 Ba2 O5B 70.28(6) . . ? O14 Ba2 O5B 129.73(7) . . ? O11 Ba2 O5B 104.95(6) . . ? O10 Ba2 O5B 71.24(6) . . ? O17 Ba2 O3B 111.94(7) . . ? O14 Ba2 O3B 109.24(6) . . ? O11 Ba2 O3B 128.16(7) . . ? O10 Ba2 O3B 172.27(7) . . ? O5B Ba2 O3B 110.70(6) . . ? O17 Ba2 O2B 171.38(6) . . ? O14 Ba2 O2B 113.27(7) . . ? O11 Ba2 O2B 72.65(7) . . ? O10 Ba2 O2B 112.77(7) . . ? O5B Ba2 O2B 112.75(6) . . ? O3B Ba2 O2B 59.51(6) . . ? O17 Ba2 O13 100.08(6) . . ? O14 Ba2 O13 44.35(6) . . ? O11 Ba2 O13 81.35(6) . . ? O10 Ba2 O13 109.80(6) . . ? O5B Ba2 O13 169.97(7) . . ? O3B Ba2 O13 69.68(6) . . ? O2B Ba2 O13 76.39(6) . . ? O17 Ba2 O1B 127.40(6) . . ? O14 Ba2 O1B 140.65(7) . . ? O11 Ba2 O1B 69.72(6) . . ? O10 Ba2 O1B 76.19(7) . . ? O5B Ba2 O1B 58.86(6) . . ? O3B Ba2 O1B 98.24(6) . . ? O2B Ba2 O1B 58.09(6) . . ? O13 Ba2 O1B 131.16(6) . . ? O17 Ba2 O16 44.48(6) . . ? O14 Ba2 O16 64.87(7) . . ? O11 Ba2 O16 135.99(7) . . ? O10 Ba2 O16 115.88(7) . . ? O5B Ba2 O16 101.04(7) . . ? O3B Ba2 O16 71.44(7) . . ? O2B Ba2 O16 127.30(6) . . ? O13 Ba2 O16 69.34(7) . . ? O1B Ba2 O16 153.50(7) . . ? O17 Ba2 O4B 80.53(7) . . ? O14 Ba2 O4B 137.09(7) . . ? O11 Ba2 O4B 151.18(6) . . ? O10 Ba2 O4B 126.31(6) . . ? O5B Ba2 O4B 55.47(6) . . ? O3B Ba2 O4B 57.00(6) . . ? O2B Ba2 O4B 94.53(7) . . ? O13 Ba2 O4B 121.48(6) . . ? O1B Ba2 O4B 81.56(6) . . ? O16 Ba2 O4B 72.32(7) . . ? O17 Ba2 N4 94.69(7) . . ? O14 Ba2 N4 69.21(7) . . ? O11 Ba2 N4 22.59(7) . . ? O10 Ba2 N4 22.57(7) . . ? O5B Ba2 N4 89.01(6) . . ? O3B Ba2 N4 150.75(7) . . ? O2B Ba2 N4 93.45(7) . . ? O13 Ba2 N4 94.69(6) . . ? O1B Ba2 N4 73.03(6) . . ? O16 Ba2 N4 127.38(7) . . ? O4B Ba2 N4 143.82(6) . . ? O3C Ba3 O3C 180.0 . 2_456 ? O3C Ba3 O2C 59.40(7) . . ? O3C Ba3 O2C 120.60(7) 2_456 . ? O3C Ba3 O2C 120.60(7) . 2_456 ? O3C Ba3 O2C 59.40(7) 2_456 2_456 ? O2C Ba3 O2C 180.0 . 2_456 ? O3C Ba3 O4C 59.00(6) . . ? O3C Ba3 O4C 121.00(6) 2_456 . ? O2C Ba3 O4C 107.57(6) . . ? O2C Ba3 O4C 72.43(6) 2_456 . ? O3C Ba3 O4C 121.00(6) . 2_456 ? O3C Ba3 O4C 59.00(6) 2_456 2_456 ? O2C Ba3 O4C 72.43(6) . 2_456 ? O2C Ba3 O4C 107.57(6) 2_456 2_456 ? O4C Ba3 O4C 180.0 . 2_456 ? O3C Ba3 O1C 108.07(7) . . ? O3C Ba3 O1C 71.93(7) 2_456 . ? O2C Ba3 O1C 59.03(6) . . ? O2C Ba3 O1C 120.97(6) 2_456 . ? O4C Ba3 O1C 111.87(6) . . ? O4C Ba3 O1C 68.13(6) 2_456 . ? O3C Ba3 O1C 71.93(7) . 2_456 ? O3C Ba3 O1C 108.07(7) 2_456 2_456 ? O2C Ba3 O1C 120.97(6) . 2_456 ? O2C Ba3 O1C 59.03(6) 2_456 2_456 ? O4C Ba3 O1C 68.13(6) . 2_456 ? O4C Ba3 O1C 111.87(6) 2_456 2_456 ? O1C Ba3 O1C 180.0 . 2_456 ? O3C Ba3 O5C 97.97(7) . . ? O3C Ba3 O5C 82.03(7) 2_456 . ? O2C Ba3 O5C 97.67(7) . . ? O2C Ba3 O5C 82.33(7) 2_456 . ? O4C Ba3 O5C 58.52(6) . . ? O4C Ba3 O5C 121.48(6) 2_456 . ? O1C Ba3 O5C 58.62(7) . . ? O1C Ba3 O5C 121.38(7) 2_456 . ? O3C Ba3 O5C 82.03(7) . 2_456 ? O3C Ba3 O5C 97.97(7) 2_456 2_456 ? O2C Ba3 O5C 82.33(7) . 2_456 ? O2C Ba3 O5C 97.67(7) 2_456 2_456 ? O4C Ba3 O5C 121.48(6) . 2_456 ? O4C Ba3 O5C 58.52(6) 2_456 2_456 ? O1C Ba3 O5C 121.38(7) . 2_456 ? O1C Ba3 O5C 58.62(7) 2_456 2_456 ? O5C Ba3 O5C 180.0 . 2_456 ? O5D Ba4 O5D 180.0 2_566 . ? O5D Ba4 O4D 57.8(2) 2_566 2_566 ? O5D Ba4 O4D 122.2(2) . 2_566 ? O5D Ba4 O4D 122.2(2) 2_566 . ? O5D Ba4 O4D 57.8(2) . . ? O4D Ba4 O4D 180.0 2_566 . ? O5D Ba4 O3D 99.8(3) 2_566 2_566 ? O5D Ba4 O3D 80.2(3) . 2_566 ? O4D Ba4 O3D 59.8(3) 2_566 2_566 ? O4D Ba4 O3D 120.2(3) . 2_566 ? O5D Ba4 O3D 80.2(3) 2_566 . ? O5D Ba4 O3D 99.8(3) . . ? O4D Ba4 O3D 120.2(3) 2_566 . ? O4D Ba4 O3D 59.8(3) . . ? O3D Ba4 O3D 180.000(1) 2_566 . ? O5D Ba4 O2D 81.6(2) 2_566 . ? O5D Ba4 O2D 98.4(2) . . ? O4D Ba4 O2D 71.53(7) 2_566 . ? O4D Ba4 O2D 108.47(7) . . ? O3D Ba4 O2D 118.8(3) 2_566 . ? O3D Ba4 O2D 61.2(3) . . ? O5D Ba4 O2D 98.4(2) 2_566 2_566 ? O5D Ba4 O2D 81.6(2) . 2_566 ? O4D Ba4 O2D 108.47(7) 2_566 2_566 ? O4D Ba4 O2D 71.53(7) . 2_566 ? O3D Ba4 O2D 61.2(3) 2_566 2_566 ? O3D Ba4 O2D 118.8(3) . 2_566 ? O2D Ba4 O2D 180.0 . 2_566 ? O5D Ba4 O15D 11.9(2) 2_566 2_566 ? O5D Ba4 O15D 168.1(2) . 2_566 ? O4D Ba4 O15D 61.88(19) 2_566 2_566 ? O4D Ba4 O15D 118.12(19) . 2_566 ? O3D Ba4 O15D 110.2(3) 2_566 2_566 ? O3D Ba4 O15D 69.8(3) . 2_566 ? O2D Ba4 O15D 71.75(15) . 2_566 ? O2D Ba4 O15D 108.25(15) 2_566 2_566 ? O5D Ba4 O15D 168.1(2) 2_566 . ? O5D Ba4 O15D 11.9(2) . . ? O4D Ba4 O15D 118.12(19) 2_566 . ? O4D Ba4 O15D 61.88(19) . . ? O3D Ba4 O15D 69.8(3) 2_566 . ? O3D Ba4 O15D 110.2(3) . . ? O2D Ba4 O15D 108.25(15) . . ? O2D Ba4 O15D 71.75(15) 2_566 . ? O15D Ba4 O15D 180.0 2_566 . ? O5D Ba4 O1D 122.50(19) 2_566 . ? O5D Ba4 O1D 57.50(19) . . ? O4D Ba4 O1D 70.21(7) 2_566 . ? O4D Ba4 O1D 109.79(7) . . ? O3D Ba4 O1D 70.9(2) 2_566 . ? O3D Ba4 O1D 109.1(2) . . ? O2D Ba4 O1D 58.89(6) . . ? O2D Ba4 O1D 121.11(7) 2_566 . ? O15D Ba4 O1D 119.3(2) 2_566 . ? O15D Ba4 O1D 60.7(2) . . ? O5D Ba4 O1D 57.50(19) 2_566 2_566 ? O5D Ba4 O1D 122.50(19) . 2_566 ? O4D Ba4 O1D 109.79(7) 2_566 2_566 ? O4D Ba4 O1D 70.21(7) . 2_566 ? O3D Ba4 O1D 109.1(2) 2_566 2_566 ? O3D Ba4 O1D 70.9(2) . 2_566 ? O2D Ba4 O1D 121.11(7) . 2_566 ? O2D Ba4 O1D 58.89(6) 2_566 2_566 ? O15D Ba4 O1D 60.7(2) 2_566 2_566 ? O15D Ba4 O1D 119.27(19) . 2_566 ? O1D Ba4 O1D 180.0 . 2_566 ? N1 O1 Ba1 97.41(18) . . ? N1 O2 Ba1 99.06(18) . . ? N2 O4 Ba1 98.12(18) . . ? N2 O5 Ba1 98.10(18) . . ? N3 O7 Ba1 99.69(17) . . ? N3 O8 Ba1 97.00(16) . . ? N4 O10 Ba2 98.09(18) . . ? N4 O11 Ba2 98.12(17) . . ? N5 O13 Ba2 94.66(16) . . ? N5 O14 Ba2 98.63(17) . . ? N6 O16 Ba2 95.58(17) . . ? N6 O17 Ba2 101.29(18) . . ? O3 N1 O2 121.1(3) . . ? O3 N1 O1 120.5(3) . . ? O2 N1 O1 118.4(3) . . ? O3 N1 Ba1 177.8(2) . . ? O2 N1 Ba1 58.56(16) . . ? O1 N1 Ba1 59.99(15) . . ? O6 N2 O4 121.2(3) . . ? O6 N2 O5 120.2(3) . . ? O4 N2 O5 118.6(3) . . ? O6 N2 Ba1 177.7(2) . . ? O4 N2 Ba1 59.39(16) . . ? O5 N2 Ba1 59.30(16) . . ? O7 N3 O9 120.4(3) . . ? O7 N3 O8 119.3(2) . . ? O9 N3 O8 120.3(3) . . ? O7 N3 Ba1 58.63(14) . . ? O9 N3 Ba1 177.6(2) . . ? O8 N3 Ba1 60.76(14) . . ? O12 N4 O10 120.9(3) . . ? O12 N4 O11 120.9(3) . . ? O10 N4 O11 118.2(3) . . ? O12 N4 Ba2 174.4(2) . . ? O10 N4 Ba2 59.34(15) . . ? O11 N4 Ba2 59.28(15) . . ? O15 N5 O14 120.4(3) . . ? O15 N5 O13 121.0(3) . . ? O14 N5 O13 118.6(2) . . ? O15 N5 Ba2 162.63(19) . . ? O14 N5 Ba2 58.96(14) . . ? O13 N5 Ba2 62.68(14) . . ? O18 N6 O17 120.6(3) . . ? O18 N6 O16 120.8(3) . . ? O17 N6 O16 118.6(3) . . ? O18 N6 Ba2 176.3(2) . . ? O17 N6 Ba2 56.72(15) . . ? O16 N6 Ba2 61.92(15) . . ? C1A O1A C10A 111.8(2) . . ? C1A O1A Ba1 119.95(17) . . ? C10A O1A Ba1 118.55(18) . . ? C2A O2A C3A 113.5(2) . . ? C2A O2A Ba1 113.20(17) . . ? C3A O2A Ba1 116.42(18) . . ? C5A O3A C4A 111.9(3) . . ? C5A O3A Ba1 118.54(17) . . ? C4A O3A Ba1 111.87(18) . . ? C6A O4A C7A 114.2(2) . . ? C6A O4A Ba1 109.57(17) . . ? C7A O4A Ba1 105.51(17) . . ? C9A O5A C8A 113.2(2) . . ? C9A O5A Ba1 112.39(16) . . ? C8A O5A Ba1 122.64(16) . . ? O1A C1A C2A 107.8(3) . . ? O2A C2A C1A 111.1(3) . . ? O2A C3A C4A 106.9(3) . . ? O3A C4A C3A 111.9(3) . . ? O3A C5A C6A 108.1(3) . . ? O4A C6A C5A 106.3(3) . . ? O4A C7A C8A 106.7(2) . . ? O5A C8A C7A 107.5(2) . . ? O5A C9A C10A 111.0(2) . . ? O1A C10A C9A 108.5(2) . . ? C1B O1B C10B 112.4(2) . . ? C1B O1B Ba2 119.75(17) . . ? C10B O1B Ba2 118.56(18) . . ? C3B O2B C2B 113.8(3) . . ? C3B O2B Ba2 116.69(19) . . ? C2B O2B Ba2 113.59(18) . . ? C5B O3B C4B 112.3(3) . . ? C5B O3B Ba2 121.35(18) . . ? C4B O3B Ba2 112.71(18) . . ? C7B O4B C6B 114.0(3) . . ? C7B O4B Ba2 105.87(17) . . ? C6B O4B Ba2 109.13(17) . . ? C8B O5B C9B 113.6(2) . . ? C8B O5B Ba2 123.48(17) . . ? C9B O5B Ba2 111.84(16) . . ? O1B C1B C2B 107.8(3) . . ? O2B C2B C1B 111.3(3) . . ? O2B C3B C4B 107.3(3) . . ? O3B C4B C3B 111.9(3) . . ? O3B C5B C6B 107.5(3) . . ? O4B C6B C5B 106.7(3) . . ? O4B C7B C8B 106.4(3) . . ? O5B C8B C7B 107.2(2) . . ? O5B C9B C10B 111.6(2) . . ? O1B C10B C9B 108.5(3) . . ? C10C O1C C1C 116.8(3) . . ? C10C O1C Ba3 113.0(2) . . ? C1C O1C Ba3 117.96(18) . . ? C3C O2C C2C 113.8(2) . . ? C3C O2C Ba3 113.13(18) . . ? C2C O2C Ba3 108.78(18) . . ? C4C O3C C5C 113.7(2) . . ? C4C O3C Ba3 120.93(18) . . ? C5C O3C Ba3 117.11(18) . . ? C6C O4C C7C 114.0(2) . . ? C6C O4C Ba3 117.03(17) . . ? C7C O4C Ba3 111.42(18) . . ? C8C O5C C9C 112.2(2) . . ? C8C O5C Ba3 122.16(18) . . ? C9C O5C Ba3 120.41(18) . . ? O1C C1C C2C 111.2(3) . . ? O2C C2C C1C 108.0(3) . . ? O2C C3C C4C 112.5(2) . . ? O3C C4C C3C 107.5(2) . . ? O3C C5C C6C 110.7(3) . . ? O4C C6C C5C 106.3(3) . . ? O4C C7C C8C 112.3(3) . . ? O5C C8C C7C 107.8(2) . . ? O5C C9C C10C 108.0(3) . . ? O1C C10C C9C 110.8(3) . . ? C10D O1D C1D 113.7(3) . . ? C10D O1D Ba4 115.9(2) . . ? C1D O1D Ba4 113.99(19) . . ? C2D O2D C3D 113.0(2) . . ? C2D O2D Ba4 119.19(19) . . ? C3D O2D Ba4 114.51(19) . . ? C5D O3D C4D 86.4(5) . . ? C5D O3D Ba4 116.6(8) . . ? C4D O3D Ba4 114.1(7) . . ? C7D O4D C16D 89.5(7) . . ? C7D O4D C17D 22.0(6) . . ? C16D O4D C17D 111.1(5) . . ? C7D O4D C6D 116.2(7) . . ? C16D O4D C6D 35.6(4) . . ? C17D O4D C6D 133.4(6) . . ? C7D O4D Ba4 123.8(7) . . ? C16D O4D Ba4 119.9(3) . . ? C17D O4D Ba4 112.1(5) . . ? C6D O4D Ba4 113.9(4) . . ? O15D O5D C8D 83.0(19) . . ? O15D O5D C9D 70.1(17) . . ? C8D O5D C9D 122.9(11) . . ? O15D O5D Ba4 95.7(16) . . ? C8D O5D Ba4 115.7(10) . . ? C9D O5D Ba4 116.2(5) . . ? C15D O13D Ba4 104.4(7) . . ? O5D O15D C18D 64.4(16) . . ? O5D O15D Ba4 72.4(15) . . ? C18D O15D Ba4 116.4(10) . . ? O1D C1D C2D 111.4(3) . . ? O2D C2D C1D 106.9(3) . . ? O2D C3D C4D 112.1(3) . . ? C3D C4D O3D 104.1(6) . . ? C6D C5D O3D 96.7(8) . . ? C5D C6D O4D 111.3(7) . . ? O4D C7D C8D 110.7(14) . . ? O4D C7D C16D 46.1(5) . . ? C8D C7D C16D 134.1(15) . . ? O5D C8D C7D 122.3(18) . . ? C10D C9D O5D 99.7(4) . . ? O1D C10D C9D 107.3(3) . . ? C16D C15D O13D 101.2(7) . . ? O4D C16D C15D 101.4(5) . . ? O4D C16D C7D 44.4(5) . . ? C15D C16D C7D 145.7(7) . . ? O4D C17D C18D 112.4(12) . . ? O15D C18D C17D 104.0(12) . . ? 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 O2 Ba1 O1 N1 -2.24(15) . . . . ? O5 Ba1 O1 N1 71.0(2) . . . . ? O4 Ba1 O1 N1 18.2(2) . . . . ? O7 Ba1 O1 N1 75.37(18) . . . . ? O5A Ba1 O1 N1 -55.04(18) . . . . ? O2A Ba1 O1 N1 176.90(16) . . . . ? O1A Ba1 O1 N1 -89.0(2) . . . . ? O8 Ba1 O1 N1 122.46(19) . . . . ? O3A Ba1 O1 N1 -165.07(19) . . . . ? O4A Ba1 O1 N1 -104.26(18) . . . . ? O5 Ba1 O2 N1 -133.44(17) . . . . ? O4 Ba1 O2 N1 -159.14(18) . . . . ? O1 Ba1 O2 N1 2.26(16) . . . . ? O7 Ba1 O2 N1 -80.90(17) . . . . ? O5A Ba1 O2 N1 125.40(18) . . . . ? O2A Ba1 O2 N1 -4.4(7) . . . . ? O1A Ba1 O2 N1 144.52(16) . . . . ? O8 Ba1 O2 N1 -48.69(17) . . . . ? O3A Ba1 O2 N1 20.37(18) . . . . ? O4A Ba1 O2 N1 69.66(17) . . . . ? O2 Ba1 O4 N2 143.98(17) . . . . ? O5 Ba1 O4 N2 -1.65(15) . . . . ? O1 Ba1 O4 N2 129.19(16) . . . . ? O7 Ba1 O4 N2 74.30(17) . . . . ? O5A Ba1 O4 N2 -142.02(18) . . . . ? O2A Ba1 O4 N2 -33.42(18) . . . . ? O1A Ba1 O4 N2 -80.10(17) . . . . ? O8 Ba1 O4 N2 51.66(18) . . . . ? O3A Ba1 O4 N2 -33.6(4) . . . . ? O4A Ba1 O4 N2 -145.74(15) . . . . ? N1 Ba1 O4 N2 136.13(17) . . . . ? O2 Ba1 O5 N2 -34.69(19) . . . . ? O4 Ba1 O5 N2 1.64(15) . . . . ? O1 Ba1 O5 N2 -81.90(19) . . . . ? O7 Ba1 O5 N2 -86.26(18) . . . . ? O5A Ba1 O5 N2 41.03(18) . . . . ? O2A Ba1 O5 N2 150.03(18) . . . . ? O1A Ba1 O5 N2 87.86(17) . . . . ? O8 Ba1 O5 N2 -129.56(18) . . . . ? O3A Ba1 O5 N2 174.74(15) . . . . ? O4A Ba1 O5 N2 88.6(2) . . . . ? N1 Ba1 O5 N2 -54.90(19) . . . . ? O2 Ba1 O7 N3 128.7(2) . . . . ? O5 Ba1 O7 N3 -103.1(2) . . . . ? O4 Ba1 O7 N3 -150.6(2) . . . . ? O1 Ba1 O7 N3 80.0(2) . . . . ? O5A Ba1 O7 N3 161.91(17) . . . . ? O2A Ba1 O7 N3 -45.3(2) . . . . ? O1A Ba1 O7 N3 -111.5(2) . . . . ? O8 Ba1 O7 N3 -1.66(17) . . . . ? O3A Ba1 O7 N3 18.7(2) . . . . ? O4A Ba1 O7 N3 80.6(2) . . . . ? N1 Ba1 O7 N3 104.2(2) . . . . ? O2 Ba1 O8 N3 -43.34(18) . . . . ? O5 Ba1 O8 N3 68.77(18) . . . . ? O4 Ba1 O8 N3 33.82(19) . . . . ? O1 Ba1 O8 N3 -79.19(18) . . . . ? O7 Ba1 O8 N3 1.62(17) . . . . ? O5A Ba1 O8 N3 -68.4(3) . . . . ? O2A Ba1 O8 N3 140.76(18) . . . . ? O1A Ba1 O8 N3 121.83(17) . . . . ? O3A Ba1 O8 N3 -157.62(19) . . . . ? O4A Ba1 O8 N3 -130.45(17) . . . . ? N1 Ba1 O8 N3 -60.10(18) . . . . ? O17 Ba2 O10 N4 146.02(17) . . . . ? O14 Ba2 O10 N4 75.89(17) . . . . ? O11 Ba2 O10 N4 -3.97(15) . . . . ? O5B Ba2 O10 N4 -140.34(18) . . . . ? O3B Ba2 O10 N4 -34.5(5) . . . . ? O2B Ba2 O10 N4 -32.86(18) . . . . ? O13 Ba2 O10 N4 50.23(18) . . . . ? O1B Ba2 O10 N4 -78.96(17) . . . . ? O16 Ba2 O10 N4 126.22(16) . . . . ? O4B Ba2 O10 N4 -147.35(15) . . . . ? O17 Ba2 O11 N4 -28.35(18) . . . . ? O14 Ba2 O11 N4 -80.93(17) . . . . ? O10 Ba2 O11 N4 3.96(15) . . . . ? O5B Ba2 O11 N4 46.51(17) . . . . ? O3B Ba2 O11 N4 178.98(15) . . . . ? O2B Ba2 O11 N4 156.14(17) . . . . ? O13 Ba2 O11 N4 -125.51(17) . . . . ? O1B Ba2 O11 N4 94.49(17) . . . . ? O16 Ba2 O11 N4 -77.67(18) . . . . ? O4B Ba2 O11 N4 89.5(2) . . . . ? O17 Ba2 O13 N5 -31.31(18) . . . . ? O14 Ba2 O13 N5 10.71(16) . . . . ? O11 Ba2 O13 N5 82.60(17) . . . . ? O10 Ba2 O13 N5 47.10(18) . . . . ? O5B Ba2 O13 N5 -47.0(4) . . . . ? O3B Ba2 O13 N5 -141.12(18) . . . . ? O2B Ba2 O13 N5 156.73(18) . . . . ? O1B Ba2 O13 N5 135.82(16) . . . . ? O16 Ba2 O13 N5 -64.01(17) . . . . ? O4B Ba2 O13 N5 -116.32(17) . . . . ? N4 Ba2 O13 N5 64.31(17) . . . . ? O17 Ba2 O14 N5 123.6(2) . . . . ? O11 Ba2 O14 N5 -107.77(19) . . . . ? O10 Ba2 O14 N5 -155.2(2) . . . . ? O5B Ba2 O14 N5 158.13(17) . . . . ? O3B Ba2 O14 N5 17.2(2) . . . . ? O2B Ba2 O14 N5 -47.1(2) . . . . ? O13 Ba2 O14 N5 -10.82(16) . . . . ? O1B Ba2 O14 N5 -114.56(18) . . . . ? O16 Ba2 O14 N5 74.73(19) . . . . ? O4B Ba2 O14 N5 79.0(2) . . . . ? N4 Ba2 O14 N5 -131.7(2) . . . . ? O17 Ba2 O16 N6 0.93(16) . . . . ? O14 Ba2 O16 N6 83.39(18) . . . . ? O11 Ba2 O16 N6 80.0(2) . . . . ? O10 Ba2 O16 N6 28.87(19) . . . . ? O5B Ba2 O16 N6 -45.49(18) . . . . ? O3B Ba2 O16 N6 -153.82(19) . . . . ? O2B Ba2 O16 N6 -175.58(16) . . . . ? O13 Ba2 O16 N6 131.54(19) . . . . ? O1B Ba2 O16 N6 -83.4(2) . . . . ? O4B Ba2 O16 N6 -93.55(18) . . . . ? N4 Ba2 O16 N6 51.8(2) . . . . ? O14 Ba2 O17 N6 -77.61(17) . . . . ? O11 Ba2 O17 N6 -132.19(17) . . . . ? O10 Ba2 O17 N6 -155.17(18) . . . . ? O5B Ba2 O17 N6 130.00(18) . . . . ? O3B Ba2 O17 N6 24.90(19) . . . . ? O2B Ba2 O17 N6 17.9(5) . . . . ? O13 Ba2 O17 N6 -47.12(18) . . . . ? O1B Ba2 O17 N6 145.07(16) . . . . ? O16 Ba2 O17 N6 -0.95(16) . . . . ? O4B Ba2 O17 N6 73.41(17) . . . . ? N4 Ba2 O17 N6 -142.74(17) . . . . ? Ba1 O2 N1 O3 177.4(3) . . . . ? Ba1 O2 N1 O1 -4.1(3) . . . . ? Ba1 O1 N1 O3 -177.5(3) . . . . ? Ba1 O1 N1 O2 4.0(3) . . . . ? O2 Ba1 N1 O3 -81(6) . . . . ? O5 Ba1 N1 O3 -24(6) . . . . ? O4 Ba1 N1 O3 -61(6) . . . . ? O1 Ba1 N1 O3 103(6) . . . . ? O7 Ba1 N1 O3 8(6) . . . . ? O5A Ba1 N1 O3 -132(6) . . . . ? O2A Ba1 N1 O3 98(6) . . . . ? O1A Ba1 N1 O3 -132(6) . . . . ? O8 Ba1 N1 O3 50(6) . . . . ? O3A Ba1 N1 O3 117(6) . . . . ? O4A Ba1 N1 O3 172(6) . . . . ? O5 Ba1 N1 O2 56.75(19) . . . . ? O4 Ba1 N1 O2 20.29(17) . . . . ? O1 Ba1 N1 O2 -175.8(3) . . . . ? O7 Ba1 N1 O2 89.03(17) . . . . ? O5A Ba1 N1 O2 -50.59(17) . . . . ? O2A Ba1 N1 O2 179.07(15) . . . . ? O1A Ba1 N1 O2 -51.0(2) . . . . ? O8 Ba1 N1 O2 131.30(17) . . . . ? O3A Ba1 N1 O2 -161.60(17) . . . . ? O4A Ba1 N1 O2 -106.67(17) . . . . ? O2 Ba1 N1 O1 175.8(3) . . . . ? O5 Ba1 N1 O1 -127.41(18) . . . . ? O4 Ba1 N1 O1 -163.87(18) . . . . ? O7 Ba1 N1 O1 -95.13(18) . . . . ? O5A Ba1 N1 O1 125.24(18) . . . . ? O2A Ba1 N1 O1 -5.1(3) . . . . ? O1A Ba1 N1 O1 124.83(18) . . . . ? O8 Ba1 N1 O1 -52.86(18) . . . . ? O3A Ba1 N1 O1 14.24(18) . . . . ? O4A Ba1 N1 O1 69.17(18) . . . . ? Ba1 O4 N2 O6 -177.4(2) . . . . ? Ba1 O4 N2 O5 3.0(3) . . . . ? Ba1 O5 N2 O6 177.4(2) . . . . ? Ba1 O5 N2 O4 -3.0(3) . . . . ? O2 Ba1 N2 O6 70(6) . . . . ? O5 Ba1 N2 O6 -78(6) . . . . ? O4 Ba1 N2 O6 105(6) . . . . ? O1 Ba1 N2 O6 41(6) . . . . ? O7 Ba1 N2 O6 7(6) . . . . ? O5A Ba1 N2 O6 141(6) . . . . ? O2A Ba1 N2 O6 -106(6) . . . . ? O1A Ba1 N2 O6 -162(6) . . . . ? O8 Ba1 N2 O6 -28(6) . . . . ? O3A Ba1 N2 O6 -86(6) . . . . ? O4A Ba1 N2 O6 155(6) . . . . ? N1 Ba1 N2 O6 57(6) . . . . ? O2 Ba1 N2 O4 -34.77(17) . . . . ? O5 Ba1 N2 O4 177.0(3) . . . . ? O1 Ba1 N2 O4 -63.85(18) . . . . ? O7 Ba1 N2 O4 -98.17(18) . . . . ? O5A Ba1 N2 O4 35.77(17) . . . . ? O2A Ba1 N2 O4 148.78(17) . . . . ? O1A Ba1 N2 O4 92.75(17) . . . . ? O8 Ba1 N2 O4 -132.73(17) . . . . ? O3A Ba1 N2 O4 168.85(15) . . . . ? O4A Ba1 N2 O4 50.1(2) . . . . ? N1 Ba1 N2 O4 -48.02(18) . . . . ? O2 Ba1 N2 O5 148.27(17) . . . . ? O4 Ba1 N2 O5 -177.0(3) . . . . ? O1 Ba1 N2 O5 119.20(18) . . . . ? O7 Ba1 N2 O5 84.87(18) . . . . ? O5A Ba1 N2 O5 -141.19(17) . . . . ? O2A Ba1 N2 O5 -28.17(17) . . . . ? O1A Ba1 N2 O5 -84.20(18) . . . . ? O8 Ba1 N2 O5 50.31(18) . . . . ? O3A Ba1 N2 O5 -8.1(2) . . . . ? O4A Ba1 N2 O5 -126.90(17) . . . . ? N1 Ba1 N2 O5 135.02(17) . . . . ? Ba1 O7 N3 O9 -177.4(2) . . . . ? Ba1 O7 N3 O8 3.0(3) . . . . ? Ba1 O8 N3 O7 -3.0(3) . . . . ? Ba1 O8 N3 O9 177.5(2) . . . . ? O2 Ba1 N3 O7 -46.6(2) . . . . ? O5 Ba1 N3 O7 70.0(2) . . . . ? O4 Ba1 N3 O7 28.2(2) . . . . ? O1 Ba1 N3 O7 -91.2(2) . . . . ? O5A Ba1 N3 O7 -28.6(3) . . . . ? O2A Ba1 N3 O7 138.4(2) . . . . ? O1A Ba1 N3 O7 95.0(2) . . . . ? O8 Ba1 N3 O7 177.0(3) . . . . ? O3A Ba1 N3 O7 -162.4(2) . . . . ? O4A Ba1 N3 O7 -120.3(2) . . . . ? N1 Ba1 N3 O7 -67.6(2) . . . . ? O2 Ba1 N3 O9 19(5) . . . . ? O5 Ba1 N3 O9 136(5) . . . . ? O4 Ba1 N3 O9 94(5) . . . . ? O1 Ba1 N3 O9 -25(5) . . . . ? O7 Ba1 N3 O9 66(5) . . . . ? O5A Ba1 N3 O9 37(5) . . . . ? O2A Ba1 N3 O9 -156(5) . . . . ? O1A Ba1 N3 O9 161(5) . . . . ? O8 Ba1 N3 O9 -117(5) . . . . ? O3A Ba1 N3 O9 -96(5) . . . . ? O4A Ba1 N3 O9 -54(5) . . . . ? N1 Ba1 N3 O9 -2(5) . . . . ? O2 Ba1 N3 O8 136.47(18) . . . . ? O5 Ba1 N3 O8 -106.95(18) . . . . ? O4 Ba1 N3 O8 -148.79(18) . . . . ? O1 Ba1 N3 O8 91.88(18) . . . . ? O7 Ba1 N3 O8 -177.0(3) . . . . ? O5A Ba1 N3 O8 154.46(16) . . . . ? O2A Ba1 N3 O8 -38.55(18) . . . . ? O1A Ba1 N3 O8 -82.0(2) . . . . ? O3A Ba1 N3 O8 20.67(18) . . . . ? O4A Ba1 N3 O8 62.7(2) . . . . ? N1 Ba1 N3 O8 115.41(18) . . . . ? Ba2 O10 N4 O12 -173.5(2) . . . . ? Ba2 O10 N4 O11 7.1(3) . . . . ? Ba2 O11 N4 O12 173.5(2) . . . . ? Ba2 O11 N4 O10 -7.2(3) . . . . ? O17 Ba2 N4 O12 61(2) . . . . ? O14 Ba2 N4 O12 -3(2) . . . . ? O11 Ba2 N4 O12 -94(2) . . . . ? O10 Ba2 N4 O12 94(2) . . . . ? O5B Ba2 N4 O12 131(2) . . . . ? O3B Ba2 N4 O12 -95(2) . . . . ? O2B Ba2 N4 O12 -116(2) . . . . ? O13 Ba2 N4 O12 -40(2) . . . . ? O1B Ba2 N4 O12 -171(2) . . . . ? O16 Ba2 N4 O12 28(2) . . . . ? O4B Ba2 N4 O12 141(2) . . . . ? O17 Ba2 N4 O10 -32.94(17) . . . . ? O14 Ba2 N4 O10 -96.47(17) . . . . ? O11 Ba2 N4 O10 172.7(3) . . . . ? O5B Ba2 N4 O10 37.18(17) . . . . ? O3B Ba2 N4 O10 171.03(15) . . . . ? O2B Ba2 N4 O10 149.92(16) . . . . ? O13 Ba2 N4 O10 -133.48(17) . . . . ? O1B Ba2 N4 O10 94.81(17) . . . . ? O16 Ba2 N4 O10 -65.98(18) . . . . ? O4B Ba2 N4 O10 47.4(2) . . . . ? O17 Ba2 N4 O11 154.39(16) . . . . ? O14 Ba2 N4 O11 90.85(17) . . . . ? O10 Ba2 N4 O11 -172.7(3) . . . . ? O5B Ba2 N4 O11 -135.49(16) . . . . ? O3B Ba2 N4 O11 -1.6(2) . . . . ? O2B Ba2 N4 O11 -22.76(17) . . . . ? O13 Ba2 N4 O11 53.85(17) . . . . ? O1B Ba2 N4 O11 -77.87(16) . . . . ? O16 Ba2 N4 O11 121.34(16) . . . . ? O4B Ba2 N4 O11 -125.25(17) . . . . ? Ba2 O14 N5 O15 -159.8(2) . . . . ? Ba2 O14 N5 O13 20.2(3) . . . . ? Ba2 O13 N5 O15 160.5(2) . . . . ? Ba2 O13 N5 O14 -19.4(3) . . . . ? O17 Ba2 N5 O15 41.8(7) . . . . ? O14 Ba2 N5 O15 93.0(7) . . . . ? O11 Ba2 N5 O15 159.6(7) . . . . ? O10 Ba2 N5 O15 116.7(7) . . . . ? O5B Ba2 N5 O15 58.4(7) . . . . ? O3B Ba2 N5 O15 -70.8(7) . . . . ? O2B Ba2 N5 O15 -129.7(7) . . . . ? O13 Ba2 N5 O15 -106.9(7) . . . . ? O1B Ba2 N5 O15 -171.9(6) . . . . ? O16 Ba2 N5 O15 -0.9(6) . . . . ? O4B Ba2 N5 O15 -27.9(7) . . . . ? N4 Ba2 N5 O15 137.5(7) . . . . ? O17 Ba2 N5 O14 -51.15(19) . . . . ? O11 Ba2 N5 O14 66.60(19) . . . . ? O10 Ba2 N5 O14 23.77(19) . . . . ? O5B Ba2 N5 O14 -34.5(3) . . . . ? O3B Ba2 N5 O14 -163.82(19) . . . . ? O2B Ba2 N5 O14 137.31(19) . . . . ? O13 Ba2 N5 O14 160.1(3) . . . . ? O1B Ba2 N5 O14 95.1(2) . . . . ? O16 Ba2 N5 O14 -93.83(19) . . . . ? O4B Ba2 N5 O14 -120.85(19) . . . . ? N4 Ba2 N5 O14 44.49(19) . . . . ? O17 Ba2 N5 O13 148.76(18) . . . . ? O14 Ba2 N5 O13 -160.1(3) . . . . ? O11 Ba2 N5 O13 -93.48(17) . . . . ? O10 Ba2 N5 O13 -136.31(17) . . . . ? O5B Ba2 N5 O13 165.38(15) . . . . ? O3B Ba2 N5 O13 36.10(17) . . . . ? O2B Ba2 N5 O13 -22.77(17) . . . . ? O1B Ba2 N5 O13 -65.0(2) . . . . ? O16 Ba2 N5 O13 106.08(18) . . . . ? O4B Ba2 N5 O13 79.06(19) . . . . ? N4 Ba2 N5 O13 -115.59(17) . . . . ? Ba2 O17 N6 O18 -177.0(2) . . . . ? Ba2 O17 N6 O16 1.7(3) . . . . ? Ba2 O16 N6 O18 177.0(3) . . . . ? Ba2 O16 N6 O17 -1.7(3) . . . . ? O17 Ba2 N6 O18 44(4) . . . . ? O14 Ba2 N6 O18 137(4) . . . . ? O11 Ba2 N6 O18 103(4) . . . . ? O10 Ba2 N6 O18 69(4) . . . . ? O5B Ba2 N6 O18 -2(4) . . . . ? O3B Ba2 N6 O18 -113(4) . . . . ? O2B Ba2 N6 O18 -130(4) . . . . ? O13 Ba2 N6 O18 178(100) . . . . ? O1B Ba2 N6 O18 -6(4) . . . . ? O16 Ba2 N6 O18 -137(4) . . . . ? O4B Ba2 N6 O18 -58(4) . . . . ? N4 Ba2 N6 O18 85(4) . . . . ? O14 Ba2 N6 O17 92.48(18) . . . . ? O11 Ba2 N6 O17 58.77(19) . . . . ? O10 Ba2 N6 O17 24.16(18) . . . . ? O5B Ba2 N6 O17 -46.37(17) . . . . ? O3B Ba2 N6 O17 -157.00(17) . . . . ? O2B Ba2 N6 O17 -174.76(15) . . . . ? O13 Ba2 N6 O17 133.59(18) . . . . ? O1B Ba2 N6 O17 -50.4(2) . . . . ? O16 Ba2 N6 O17 178.3(3) . . . . ? O4B Ba2 N6 O17 -101.92(18) . . . . ? N4 Ba2 N6 O17 40.56(18) . . . . ? O17 Ba2 N6 O16 -178.3(3) . . . . ? O14 Ba2 N6 O16 -85.78(18) . . . . ? O11 Ba2 N6 O16 -119.49(18) . . . . ? O10 Ba2 N6 O16 -154.11(18) . . . . ? O5B Ba2 N6 O16 135.37(18) . . . . ? O3B Ba2 N6 O16 24.74(18) . . . . ? O2B Ba2 N6 O16 7.0(2) . . . . ? O13 Ba2 N6 O16 -44.67(18) . . . . ? O1B Ba2 N6 O16 131.36(17) . . . . ? O4B Ba2 N6 O16 79.82(18) . . . . ? N4 Ba2 N6 O16 -137.70(17) . . . . ? O2 Ba1 O1A C1A -169.95(19) . . . . ? O5 Ba1 O1A C1A 85.7(2) . . . . ? O4 Ba1 O1A C1A 133.0(2) . . . . ? O1 Ba1 O1A C1A -108.4(2) . . . . ? O7 Ba1 O1A C1A 94.0(2) . . . . ? O5A Ba1 O1A C1A -148.8(2) . . . . ? O2A Ba1 O1A C1A 6.57(19) . . . . ? O8 Ba1 O1A C1A 28.5(2) . . . . ? O3A Ba1 O1A C1A -39.2(2) . . . . ? O4A Ba1 O1A C1A -94.0(2) . . . . ? N1 Ba1 O1A C1A -148.3(2) . . . . ? O2 Ba1 O1A C10A -26.7(2) . . . . ? O5 Ba1 O1A C10A -131.1(2) . . . . ? O4 Ba1 O1A C10A -83.7(2) . . . . ? O1 Ba1 O1A C10A 34.8(3) . . . . ? O7 Ba1 O1A C10A -122.8(2) . . . . ? O5A Ba1 O1A C10A -5.6(2) . . . . ? O2A Ba1 O1A C10A 149.8(2) . . . . ? O8 Ba1 O1A C10A 171.73(19) . . . . ? O3A Ba1 O1A C10A 104.0(2) . . . . ? O4A Ba1 O1A C10A 49.2(2) . . . . ? N1 Ba1 O1A C10A -5.1(3) . . . . ? O2 Ba1 O2A C2A 176.3(6) . . . . ? O5 Ba1 O2A C2A -52.91(19) . . . . ? O4 Ba1 O2A C2A -29.7(2) . . . . ? O1 Ba1 O2A C2A 170.27(18) . . . . ? O7 Ba1 O2A C2A -109.45(19) . . . . ? O5A Ba1 O2A C2A 48.3(2) . . . . ? O1A Ba1 O2A C2A 25.47(18) . . . . ? O8 Ba1 O2A C2A -138.7(2) . . . . ? O3A Ba1 O2A C2A 150.3(2) . . . . ? O4A Ba1 O2A C2A 102.80(19) . . . . ? N1 Ba1 O2A C2A 172.79(18) . . . . ? O2 Ba1 O2A C3A 42.0(7) . . . . ? O5 Ba1 O2A C3A 172.8(2) . . . . ? O4 Ba1 O2A C3A -163.98(18) . . . . ? O1 Ba1 O2A C3A 36.0(2) . . . . ? O7 Ba1 O2A C3A 116.26(19) . . . . ? O5A Ba1 O2A C3A -86.00(19) . . . . ? O1A Ba1 O2A C3A -108.8(2) . . . . ? O8 Ba1 O2A C3A 87.03(19) . . . . ? O3A Ba1 O2A C3A 15.98(18) . . . . ? O4A Ba1 O2A C3A -31.49(19) . . . . ? N1 Ba1 O2A C3A 38.5(3) . . . . ? O2 Ba1 O3A C5A 68.6(2) . . . . ? O5 Ba1 O3A C5A -141.4(2) . . . . ? O4 Ba1 O3A C5A -114.0(4) . . . . ? O1 Ba1 O3A C5A 82.0(2) . . . . ? O7 Ba1 O3A C5A 141.4(2) . . . . ? O5A Ba1 O3A C5A -9.2(2) . . . . ? O2A Ba1 O3A C5A -114.2(2) . . . . ? O1A Ba1 O3A C5A -69.2(2) . . . . ? O8 Ba1 O3A C5A 156.5(2) . . . . ? O4A Ba1 O3A C5A 4.9(2) . . . . ? N1 Ba1 O3A C5A 76.3(2) . . . . ? O2 Ba1 O3A C4A -158.87(18) . . . . ? O5 Ba1 O3A C4A -8.9(2) . . . . ? O4 Ba1 O3A C4A 18.5(4) . . . . ? O1 Ba1 O3A C4A -145.54(19) . . . . ? O7 Ba1 O3A C4A -86.08(19) . . . . ? O5A Ba1 O3A C4A 123.28(18) . . . . ? O2A Ba1 O3A C4A 18.34(17) . . . . ? O1A Ba1 O3A C4A 63.34(19) . . . . ? O8 Ba1 O3A C4A -70.98(18) . . . . ? O4A Ba1 O3A C4A 137.4(2) . . . . ? N1 Ba1 O3A C4A -151.24(18) . . . . ? O2 Ba1 O4A C6A -94.3(2) . . . . ? O5 Ba1 O4A C6A 136.5(2) . . . . ? O4 Ba1 O4A C6A -160.70(19) . . . . ? O1 Ba1 O4A C6A -50.3(2) . . . . ? O7 Ba1 O4A C6A -50.8(2) . . . . ? O5A Ba1 O4A C6A -165.0(2) . . . . ? O2A Ba1 O4A C6A 80.1(2) . . . . ? O1A Ba1 O4A C6A 137.2(2) . . . . ? O8 Ba1 O4A C6A 0.8(2) . . . . ? O3A Ba1 O4A C6A 31.03(19) . . . . ? N1 Ba1 O4A C6A -72.8(2) . . . . ? O2 Ba1 O4A C7A 29.04(17) . . . . ? O5 Ba1 O4A C7A -100.2(2) . . . . ? O4 Ba1 O4A C7A -37.32(19) . . . . ? O1 Ba1 O4A C7A 73.06(17) . . . . ? O7 Ba1 O4A C7A 72.54(19) . . . . ? O5A Ba1 O4A C7A -41.60(16) . . . . ? O2A Ba1 O4A C7A -156.50(17) . . . . ? O1A Ba1 O4A C7A -99.44(17) . . . . ? O8 Ba1 O4A C7A 124.18(17) . . . . ? O3A Ba1 O4A C7A 154.40(19) . . . . ? N1 Ba1 O4A C7A 50.56(17) . . . . ? O2 Ba1 O5A C9A 135.54(19) . . . . ? O5 Ba1 O5A C9A 26.86(19) . . . . ? O4 Ba1 O5A C9A 55.09(18) . . . . ? O1 Ba1 O5A C9A 172.17(18) . . . . ? O7 Ba1 O5A C9A 103.27(19) . . . . ? O2A Ba1 O5A C9A -49.25(19) . . . . ? O1A Ba1 O5A C9A -26.57(17) . . . . ? O8 Ba1 O5A C9A 161.9(2) . . . . ? O3A Ba1 O5A C9A -114.09(18) . . . . ? O4A Ba1 O5A C9A -128.5(2) . . . . ? N1 Ba1 O5A C9A 153.72(19) . . . . ? O2 Ba1 O5A C8A -84.1(2) . . . . ? O5 Ba1 O5A C8A 167.2(2) . . . . ? O4 Ba1 O5A C8A -164.6(2) . . . . ? O1 Ba1 O5A C8A -47.5(2) . . . . ? O7 Ba1 O5A C8A -116.4(2) . . . . ? O2A Ba1 O5A C8A 91.1(2) . . . . ? O1A Ba1 O5A C8A 113.8(2) . . . . ? O8 Ba1 O5A C8A -57.7(4) . . . . ? O3A Ba1 O5A C8A 26.3(2) . . . . ? O4A Ba1 O5A C8A 11.86(19) . . . . ? N1 Ba1 O5A C8A -65.9(2) . . . . ? C10A O1A C1A C2A 179.2(3) . . . . ? Ba1 O1A C1A C2A -35.3(3) . . . . ? C3A O2A C2A C1A 79.2(3) . . . . ? Ba1 O2A C2A C1A -56.5(3) . . . . ? O1A C1A C2A O2A 60.3(3) . . . . ? C2A O2A C3A C4A 179.1(3) . . . . ? Ba1 O2A C3A C4A -46.7(3) . . . . ? C5A O3A C4A C3A 83.8(3) . . . . ? Ba1 O3A C4A C3A -52.0(3) . . . . ? O2A C3A C4A O3A 66.7(4) . . . . ? C4A O3A C5A C6A -170.9(2) . . . . ? Ba1 O3A C5A C6A -38.4(3) . . . . ? C7A O4A C6A C5A 177.4(2) . . . . ? Ba1 O4A C6A C5A -64.5(3) . . . . ? O3A C5A C6A O4A 69.1(3) . . . . ? C6A O4A C7A C8A -167.7(2) . . . . ? Ba1 O4A C7A C8A 71.9(2) . . . . ? C9A O5A C8A C7A 158.3(2) . . . . ? Ba1 O5A C8A C7A 18.2(3) . . . . ? O4A C7A C8A O5A -60.7(3) . . . . ? C8A O5A C9A C10A -86.4(3) . . . . ? Ba1 O5A C9A C10A 57.8(3) . . . . ? C1A O1A C10A C9A -179.4(2) . . . . ? Ba1 O1A C10A C9A 34.6(3) . . . . ? O5A C9A C10A O1A -61.5(3) . . . . ? O17 Ba2 O1B C1B -163.85(19) . . . . ? O14 Ba2 O1B C1B 96.6(2) . . . . ? O11 Ba2 O1B C1B 89.8(2) . . . . ? O10 Ba2 O1B C1B 136.6(2) . . . . ? O5B Ba2 O1B C1B -147.2(2) . . . . ? O3B Ba2 O1B C1B -38.0(2) . . . . ? O2B Ba2 O1B C1B 8.06(19) . . . . ? O13 Ba2 O1B C1B 32.2(2) . . . . ? O16 Ba2 O1B C1B -102.5(2) . . . . ? O4B Ba2 O1B C1B -92.7(2) . . . . ? N4 Ba2 O1B C1B 113.4(2) . . . . ? O17 Ba2 O1B C10B -19.7(2) . . . . ? O14 Ba2 O1B C10B -119.3(2) . . . . ? O11 Ba2 O1B C10B -126.1(2) . . . . ? O10 Ba2 O1B C10B -79.3(2) . . . . ? O5B Ba2 O1B C10B -3.1(2) . . . . ? O3B Ba2 O1B C10B 106.2(2) . . . . ? O2B Ba2 O1B C10B 152.2(2) . . . . ? O13 Ba2 O1B C10B 176.31(19) . . . . ? O16 Ba2 O1B C10B 41.6(3) . . . . ? O4B Ba2 O1B C10B 51.5(2) . . . . ? N4 Ba2 O1B C10B -102.5(2) . . . . ? O17 Ba2 O2B C3B 20.7(5) . . . . ? O14 Ba2 O2B C3B 112.6(2) . . . . ? O11 Ba2 O2B C3B 172.4(2) . . . . ? O10 Ba2 O2B C3B -166.57(19) . . . . ? O5B Ba2 O2B C3B -88.2(2) . . . . ? O3B Ba2 O2B C3B 13.18(19) . . . . ? O13 Ba2 O2B C3B 87.4(2) . . . . ? O1B Ba2 O2B C3B -111.1(2) . . . . ? O16 Ba2 O2B C3B 37.3(2) . . . . ? O4B Ba2 O2B C3B -33.9(2) . . . . ? N4 Ba2 O2B C3B -178.6(2) . . . . ? O17 Ba2 O2B C2B 156.1(4) . . . . ? O14 Ba2 O2B C2B -112.0(2) . . . . ? O11 Ba2 O2B C2B -52.17(19) . . . . ? O10 Ba2 O2B C2B -31.2(2) . . . . ? O5B Ba2 O2B C2B 47.2(2) . . . . ? O3B Ba2 O2B C2B 148.6(2) . . . . ? O13 Ba2 O2B C2B -137.2(2) . . . . ? O1B Ba2 O2B C2B 24.34(19) . . . . ? O16 Ba2 O2B C2B 172.65(19) . . . . ? O4B Ba2 O2B C2B 101.5(2) . . . . ? N4 Ba2 O2B C2B -43.2(2) . . . . ? O17 Ba2 O3B C5B 64.4(2) . . . . ? O14 Ba2 O3B C5B 136.9(2) . . . . ? O11 Ba2 O3B C5B -142.3(2) . . . . ? O10 Ba2 O3B C5B -115.1(5) . . . . ? O5B Ba2 O3B C5B -11.9(2) . . . . ? O2B Ba2 O3B C5B -116.8(2) . . . . ? O13 Ba2 O3B C5B 157.4(2) . . . . ? O1B Ba2 O3B C5B -71.7(2) . . . . ? O16 Ba2 O3B C5B 83.2(2) . . . . ? O4B Ba2 O3B C5B 2.6(2) . . . . ? N4 Ba2 O3B C5B -141.5(2) . . . . ? O17 Ba2 O3B C4B -158.17(18) . . . . ? O14 Ba2 O3B C4B -85.65(19) . . . . ? O11 Ba2 O3B C4B -4.8(2) . . . . ? O10 Ba2 O3B C4B 22.3(5) . . . . ? O5B Ba2 O3B C4B 125.53(18) . . . . ? O2B Ba2 O3B C4B 20.62(17) . . . . ? O13 Ba2 O3B C4B -65.18(18) . . . . ? O1B Ba2 O3B C4B 65.78(19) . . . . ? O16 Ba2 O3B C4B -139.36(19) . . . . ? O4B Ba2 O3B C4B 140.1(2) . . . . ? N4 Ba2 O3B C4B -4.0(3) . . . . ? O17 Ba2 O4B C7B 31.19(18) . . . . ? O14 Ba2 O4B C7B 72.2(2) . . . . ? O11 Ba2 O4B C7B -94.4(2) . . . . ? O10 Ba2 O4B C7B -33.3(2) . . . . ? O5B Ba2 O4B C7B -41.32(17) . . . . ? O3B Ba2 O4B C7B 155.2(2) . . . . ? O2B Ba2 O4B C7B -155.93(18) . . . . ? O13 Ba2 O4B C7B 127.28(17) . . . . ? O1B Ba2 O4B C7B -99.14(18) . . . . ? O16 Ba2 O4B C7B 76.28(18) . . . . ? N4 Ba2 O4B C7B -53.8(2) . . . . ? O17 Ba2 O4B C6B -92.0(2) . . . . ? O14 Ba2 O4B C6B -50.9(2) . . . . ? O11 Ba2 O4B C6B 142.5(2) . . . . ? O10 Ba2 O4B C6B -156.4(2) . . . . ? O5B Ba2 O4B C6B -164.5(2) . . . . ? O3B Ba2 O4B C6B 32.1(2) . . . . ? O2B Ba2 O4B C6B 80.9(2) . . . . ? O13 Ba2 O4B C6B 4.1(2) . . . . ? O1B Ba2 O4B C6B 137.7(2) . . . . ? O16 Ba2 O4B C6B -46.9(2) . . . . ? N4 Ba2 O4B C6B -176.9(2) . . . . ? O17 Ba2 O5B C8B -80.6(2) . . . . ? O14 Ba2 O5B C8B -114.3(2) . . . . ? O11 Ba2 O5B C8B 167.9(2) . . . . ? O10 Ba2 O5B C8B -161.7(2) . . . . ? O3B Ba2 O5B C8B 26.2(2) . . . . ? O2B Ba2 O5B C8B 90.8(2) . . . . ? O13 Ba2 O5B C8B -64.1(4) . . . . ? O1B Ba2 O5B C8B 113.4(2) . . . . ? O16 Ba2 O5B C8B -47.9(2) . . . . ? O4B Ba2 O5B C8B 11.4(2) . . . . ? N4 Ba2 O5B C8B -175.9(2) . . . . ? O17 Ba2 O5B C9B 137.9(2) . . . . ? O14 Ba2 O5B C9B 104.17(19) . . . . ? O11 Ba2 O5B C9B 26.41(19) . . . . ? O10 Ba2 O5B C9B 56.77(18) . . . . ? O3B Ba2 O5B C9B -115.28(18) . . . . ? O2B Ba2 O5B C9B -50.73(19) . . . . ? O13 Ba2 O5B C9B 154.4(3) . . . . ? O1B Ba2 O5B C9B -28.10(18) . . . . ? O16 Ba2 O5B C9B 170.56(18) . . . . ? O4B Ba2 O5B C9B -130.1(2) . . . . ? N4 Ba2 O5B C9B 42.59(19) . . . . ? C10B O1B C1B C2B 177.0(3) . . . . ? Ba2 O1B C1B C2B -36.8(3) . . . . ? C3B O2B C2B C1B 81.3(3) . . . . ? Ba2 O2B C2B C1B -55.4(3) . . . . ? O1B C1B C2B O2B 60.7(3) . . . . ? C2B O2B C3B C4B -178.4(3) . . . . ? Ba2 O2B C3B C4B -43.1(3) . . . . ? C5B O3B C4B C3B 87.8(3) . . . . ? Ba2 O3B C4B C3B -53.6(3) . . . . ? O2B C3B C4B O3B 65.0(4) . . . . ? C4B O3B C5B C6B -172.5(3) . . . . ? Ba2 O3B C5B C6B -34.9(3) . . . . ? C7B O4B C6B C5B 177.5(3) . . . . ? Ba2 O4B C6B C5B -64.3(3) . . . . ? O3B C5B C6B O4B 66.0(3) . . . . ? C6B O4B C7B C8B -168.6(3) . . . . ? Ba2 O4B C7B C8B 71.4(2) . . . . ? C9B O5B C8B C7B 159.6(3) . . . . ? Ba2 O5B C8B C7B 18.7(3) . . . . ? O4B C7B C8B O5B -60.5(3) . . . . ? C8B O5B C9B C10B -86.1(3) . . . . ? Ba2 O5B C9B C10B 59.4(3) . . . . ? C1B O1B C10B C9B 178.3(3) . . . . ? Ba2 O1B C10B C9B 31.7(3) . . . . ? O5B C9B C10B O1B -60.7(3) . . . . ? O3C Ba3 O1C C10C -115.4(2) . . . . ? O3C Ba3 O1C C10C 64.6(2) 2_456 . . . ? O2C Ba3 O1C C10C -150.3(2) . . . . ? O2C Ba3 O1C C10C 29.7(2) 2_456 . . . ? O4C Ba3 O1C C10C -52.3(2) . . . . ? O4C Ba3 O1C C10C 127.7(2) 2_456 . . . ? O1C Ba3 O1C C10C 38(100) 2_456 . . . ? O5C Ba3 O1C C10C -27.0(2) . . . . ? O5C Ba3 O1C C10C 153.0(2) 2_456 . . . ? O3C Ba3 O1C C1C 25.8(2) . . . . ? O3C Ba3 O1C C1C -154.2(2) 2_456 . . . ? O2C Ba3 O1C C1C -9.1(2) . . . . ? O2C Ba3 O1C C1C 170.9(2) 2_456 . . . ? O4C Ba3 O1C C1C 88.9(2) . . . . ? O4C Ba3 O1C C1C -91.1(2) 2_456 . . . ? O1C Ba3 O1C C1C 179(100) 2_456 . . . ? O5C Ba3 O1C C1C 114.2(2) . . . . ? O5C Ba3 O1C C1C -65.8(2) 2_456 . . . ? O3C Ba3 O2C C3C 24.87(17) . . . . ? O3C Ba3 O2C C3C -155.13(17) 2_456 . . . ? O2C Ba3 O2C C3C -45(100) 2_456 . . . ? O4C Ba3 O2C C3C 60.29(19) . . . . ? O4C Ba3 O2C C3C -119.71(19) 2_456 . . . ? O1C Ba3 O2C C3C 165.7(2) . . . . ? O1C Ba3 O2C C3C -14.3(2) 2_456 . . . ? O5C Ba3 O2C C3C 119.63(18) . . . . ? O5C Ba3 O2C C3C -60.37(18) 2_456 . . . ? O3C Ba3 O2C C2C -102.6(2) . . . . ? O3C Ba3 O2C C2C 77.4(2) 2_456 . . . ? O2C Ba3 O2C C2C -173(100) 2_456 . . . ? O4C Ba3 O2C C2C -67.2(2) . . . . ? O4C Ba3 O2C C2C 112.8(2) 2_456 . . . ? O1C Ba3 O2C C2C 38.24(19) . . . . ? O1C Ba3 O2C C2C -141.76(19) 2_456 . . . ? O5C Ba3 O2C C2C -7.8(2) . . . . ? O5C Ba3 O2C C2C 172.2(2) 2_456 . . . ? O3C Ba3 O3C C4C -153(100) 2_456 . . . ? O2C Ba3 O3C C4C 5.52(19) . . . . ? O2C Ba3 O3C C4C -174.48(19) 2_456 . . . ? O4C Ba3 O3C C4C -134.3(2) . . . . ? O4C Ba3 O3C C4C 45.7(2) 2_456 . . . ? O1C Ba3 O3C C4C -29.2(2) . . . . ? O1C Ba3 O3C C4C 150.8(2) 2_456 . . . ? O5C Ba3 O3C C4C -88.7(2) . . . . ? O5C Ba3 O3C C4C 91.3(2) 2_456 . . . ? O3C Ba3 O3C C5C -6(100) 2_456 . . . ? O2C Ba3 O3C C5C 152.0(2) . . . . ? O2C Ba3 O3C C5C -28.0(2) 2_456 . . . ? O4C Ba3 O3C C5C 12.17(19) . . . . ? O4C Ba3 O3C C5C -167.83(19) 2_456 . . . ? O1C Ba3 O3C C5C 117.3(2) . . . . ? O1C Ba3 O3C C5C -62.7(2) 2_456 . . . ? O5C Ba3 O3C C5C 57.8(2) . . . . ? O5C Ba3 O3C C5C -122.2(2) 2_456 . . . ? O3C Ba3 O4C C6C 21.94(19) . . . . ? O3C Ba3 O4C C6C -158.06(19) 2_456 . . . ? O2C Ba3 O4C C6C -13.6(2) . . . . ? O2C Ba3 O4C C6C 166.4(2) 2_456 . . . ? O4C Ba3 O4C C6C 137(100) 2_456 . . . ? O1C Ba3 O4C C6C -76.6(2) . . . . ? O1C Ba3 O4C C6C 103.4(2) 2_456 . . . ? O5C Ba3 O4C C6C -101.9(2) . . . . ? O5C Ba3 O4C C6C 78.1(2) 2_456 . . . ? O3C Ba3 O4C C7C 155.6(2) . . . . ? O3C Ba3 O4C C7C -24.4(2) 2_456 . . . ? O2C Ba3 O4C C7C 120.00(18) . . . . ? O2C Ba3 O4C C7C -60.00(18) 2_456 . . . ? O4C Ba3 O4C C7C -90(100) 2_456 . . . ? O1C Ba3 O4C C7C 57.0(2) . . . . ? O1C Ba3 O4C C7C -123.0(2) 2_456 . . . ? O5C Ba3 O4C C7C 31.70(18) . . . . ? O5C Ba3 O4C C7C -148.30(18) 2_456 . . . ? O3C Ba3 O5C C8C -50.3(2) . . . . ? O3C Ba3 O5C C8C 129.7(2) 2_456 . . . ? O2C Ba3 O5C C8C -110.3(2) . . . . ? O2C Ba3 O5C C8C 69.7(2) 2_456 . . . ? O4C Ba3 O5C C8C -4.4(2) . . . . ? O4C Ba3 O5C C8C 175.6(2) 2_456 . . . ? O1C Ba3 O5C C8C -156.7(3) . . . . ? O1C Ba3 O5C C8C 23.3(3) 2_456 . . . ? O5C Ba3 O5C C8C 89(100) 2_456 . . . ? O3C Ba3 O5C C9C 102.2(2) . . . . ? O3C Ba3 O5C C9C -77.8(2) 2_456 . . . ? O2C Ba3 O5C C9C 42.2(2) . . . . ? O2C Ba3 O5C C9C -137.8(2) 2_456 . . . ? O4C Ba3 O5C C9C 148.2(3) . . . . ? O4C Ba3 O5C C9C -31.8(3) 2_456 . . . ? O1C Ba3 O5C C9C -4.1(2) . . . . ? O1C Ba3 O5C C9C 175.9(2) 2_456 . . . ? O5C Ba3 O5C C9C -118(100) 2_456 . . . ? C10C O1C C1C C2C 120.1(3) . . . . ? Ba3 O1C C1C C2C -19.7(3) . . . . ? C3C O2C C2C C1C 166.7(3) . . . . ? Ba3 O2C C2C C1C -66.2(3) . . . . ? O1C C1C C2C O2C 57.4(4) . . . . ? C2C O2C C3C C4C 70.5(3) . . . . ? Ba3 O2C C3C C4C -54.3(3) . . . . ? C5C O3C C4C C3C -180.0(2) . . . . ? Ba3 O3C C4C C3C -32.4(3) . . . . ? O2C C3C C4C O3C 56.9(3) . . . . ? C4C O3C C5C C6C 105.5(3) . . . . ? Ba3 O3C C5C C6C -43.4(3) . . . . ? C7C O4C C6C C5C 176.5(3) . . . . ? Ba3 O4C C6C C5C -51.0(3) . . . . ? O3C C5C C6C O4C 61.1(3) . . . . ? C6C O4C C7C C8C 75.1(3) . . . . ? Ba3 O4C C7C C8C -60.0(3) . . . . ? C9C O5C C8C C7C -176.3(3) . . . . ? Ba3 O5C C8C C7C -21.8(3) . . . . ? O4C C7C C8C O5C 53.6(3) . . . . ? C8C O5C C9C C10C -172.3(3) . . . . ? Ba3 O5C C9C C10C 32.6(4) . . . . ? C1C O1C C10C C9C -84.3(4) . . . . ? Ba3 O1C C10C C9C 57.4(3) . . . . ? O5C C9C C10C O1C -58.8(4) . . . . ? O5D Ba4 O1D C10D -172.1(3) 2_566 . . . ? O5D Ba4 O1D C10D 7.9(3) . . . . ? O4D Ba4 O1D C10D 162.1(2) 2_566 . . . ? O4D Ba4 O1D C10D -17.9(2) . . . . ? O3D Ba4 O1D C10D 98.3(4) 2_566 . . . ? O3D Ba4 O1D C10D -81.7(4) . . . . ? O2D Ba4 O1D C10D -118.0(2) . . . . ? O2D Ba4 O1D C10D 62.0(2) 2_566 . . . ? O15D Ba4 O1D C10D -158.8(2) 2_566 . . . ? O15D Ba4 O1D C10D 21.2(2) . . . . ? O1D Ba4 O1D C10D -5(100) 2_566 . . . ? O5D Ba4 O1D C1D -37.2(3) 2_566 . . . ? O5D Ba4 O1D C1D 142.8(3) . . . . ? O4D Ba4 O1D C1D -63.0(2) 2_566 . . . ? O4D Ba4 O1D C1D 117.0(2) . . . . ? O3D Ba4 O1D C1D -126.8(4) 2_566 . . . ? O3D Ba4 O1D C1D 53.2(4) . . . . ? O2D Ba4 O1D C1D 16.89(19) . . . . ? O2D Ba4 O1D C1D -163.11(19) 2_566 . . . ? O15D Ba4 O1D C1D -23.9(3) 2_566 . . . ? O15D Ba4 O1D C1D 156.1(3) . . . . ? O1D Ba4 O1D C1D 129(100) 2_566 . . . ? O5D Ba4 O2D C2D 153.1(3) 2_566 . . . ? O5D Ba4 O2D C2D -26.9(3) . . . . ? O4D Ba4 O2D C2D 94.3(2) 2_566 . . . ? O4D Ba4 O2D C2D -85.7(2) . . . . ? O3D Ba4 O2D C2D 56.5(3) 2_566 . . . ? O3D Ba4 O2D C2D -123.5(3) . . . . ? O2D Ba4 O2D C2D -77(100) 2_566 . . . ? O15D Ba4 O2D C2D 159.9(3) 2_566 . . . ? O15D Ba4 O2D C2D -20.1(3) . . . . ? O1D Ba4 O2D C2D 16.8(2) . . . . ? O1D Ba4 O2D C2D -163.2(2) 2_566 . . . ? O5D Ba4 O2D C3D -68.5(3) 2_566 . . . ? O5D Ba4 O2D C3D 111.5(3) . . . . ? O4D Ba4 O2D C3D -127.3(2) 2_566 . . . ? O4D Ba4 O2D C3D 52.7(2) . . . . ? O3D Ba4 O2D C3D -165.1(3) 2_566 . . . ? O3D Ba4 O2D C3D 14.9(3) . . . . ? O2D Ba4 O2D C3D 61(100) 2_566 . . . ? O15D Ba4 O2D C3D -61.7(3) 2_566 . . . ? O15D Ba4 O2D C3D 118.3(3) . . . . ? O1D Ba4 O2D C3D 155.2(2) . . . . ? O1D Ba4 O2D C3D -24.8(2) 2_566 . . . ? O5D Ba4 O3D C5D -157.4(7) 2_566 . . . ? O5D Ba4 O3D C5D 22.6(7) . . . . ? O4D Ba4 O3D C5D 159.2(6) 2_566 . . . ? O4D Ba4 O3D C5D -20.8(6) . . . . ? O3D Ba4 O3D C5D -14(100) 2_566 . . . ? O2D Ba4 O3D C5D 116.8(7) . . . . ? O2D Ba4 O3D C5D -63.2(7) 2_566 . . . ? O15D Ba4 O3D C5D -163.5(8) 2_566 . . . ? O15D Ba4 O3D C5D 16.5(8) . . . . ? O1D Ba4 O3D C5D 81.4(7) . . . . ? O1D Ba4 O3D C5D -98.6(7) 2_566 . . . ? O5D Ba4 O3D C4D 104.1(7) 2_566 . . . ? O5D Ba4 O3D C4D -75.9(7) . . . . ? O4D Ba4 O3D C4D 60.7(6) 2_566 . . . ? O4D Ba4 O3D C4D -119.3(6) . . . . ? O3D Ba4 O3D C4D -112(100) 2_566 . . . ? O2D Ba4 O3D C4D 18.3(5) . . . . ? O2D Ba4 O3D C4D -161.7(5) 2_566 . . . ? O15D Ba4 O3D C4D 98.0(7) 2_566 . . . ? O15D Ba4 O3D C4D -82.0(7) . . . . ? O1D Ba4 O3D C4D -17.1(7) . . . . ? O1D Ba4 O3D C4D 162.9(7) 2_566 . . . ? O5D Ba4 O4D C7D -171.3(8) 2_566 . . . ? O5D Ba4 O4D C7D 8.7(8) . . . . ? O4D Ba4 O4D C7D 43(100) 2_566 . . . ? O3D Ba4 O4D C7D -44.5(8) 2_566 . . . ? O3D Ba4 O4D C7D 135.5(8) . . . . ? O2D Ba4 O4D C7D 97.0(8) . . . . ? O2D Ba4 O4D C7D -83.0(8) 2_566 . . . ? O15D Ba4 O4D C7D 175.7(8) 2_566 . . . ? O15D Ba4 O4D C7D -4.3(8) . . . . ? O1D Ba4 O4D C7D 34.3(8) . . . . ? O1D Ba4 O4D C7D -145.7(8) 2_566 . . . ? O5D Ba4 O4D C16D 76.7(5) 2_566 . . . ? O5D Ba4 O4D C16D -103.3(5) . . . . ? O4D Ba4 O4D C16D -69(100) 2_566 . . . ? O3D Ba4 O4D C16D -156.5(5) 2_566 . . . ? O3D Ba4 O4D C16D 23.5(5) . . . . ? O2D Ba4 O4D C16D -14.9(4) . . . . ? O2D Ba4 O4D C16D 165.1(4) 2_566 . . . ? O15D Ba4 O4D C16D 63.8(4) 2_566 . . . ? O15D Ba4 O4D C16D -116.2(4) . . . . ? O1D Ba4 O4D C16D -77.6(4) . . . . ? O1D Ba4 O4D C16D 102.4(4) 2_566 . . . ? O5D Ba4 O4D C17D -150.2(5) 2_566 . . . ? O5D Ba4 O4D C17D 29.8(5) . . . . ? O4D Ba4 O4D C17D 64(100) 2_566 . . . ? O3D Ba4 O4D C17D -23.4(5) 2_566 . . . ? O3D Ba4 O4D C17D 156.6(5) . . . . ? O2D Ba4 O4D C17D 118.2(5) . . . . ? O2D Ba4 O4D C17D -61.8(5) 2_566 . . . ? O15D Ba4 O4D C17D -163.1(5) 2_566 . . . ? O15D Ba4 O4D C17D 16.9(5) . . . . ? O1D Ba4 O4D C17D 55.5(5) . . . . ? O1D Ba4 O4D C17D -124.5(5) 2_566 . . . ? O5D Ba4 O4D C6D 37.1(5) 2_566 . . . ? O5D Ba4 O4D C6D -142.9(5) . . . . ? O4D Ba4 O4D C6D -109(100) 2_566 . . . ? O3D Ba4 O4D C6D 164.0(4) 2_566 . . . ? O3D Ba4 O4D C6D -16.0(4) . . . . ? O2D Ba4 O4D C6D -54.5(4) . . . . ? O2D Ba4 O4D C6D 125.5(4) 2_566 . . . ? O15D Ba4 O4D C6D 24.2(4) 2_566 . . . ? O15D Ba4 O4D C6D -155.8(4) . . . . ? O1D Ba4 O4D C6D -117.2(4) . . . . ? O1D Ba4 O4D C6D 62.8(4) 2_566 . . . ? O5D Ba4 O5D O15D -137(100) 2_566 . . . ? O4D Ba4 O5D O15D 73.3(17) 2_566 . . . ? O4D Ba4 O5D O15D -106.7(17) . . . . ? O3D Ba4 O5D O15D 28.8(17) 2_566 . . . ? O3D Ba4 O5D O15D -151.2(17) . . . . ? O2D Ba4 O5D O15D 146.7(17) . . . . ? O2D Ba4 O5D O15D -33.3(17) 2_566 . . . ? O15D Ba4 O5D O15D 180.000(13) 2_566 . . . ? O1D Ba4 O5D O15D 102.2(17) . . . . ? O1D Ba4 O5D O15D -77.8(17) 2_566 . . . ? O5D Ba4 O5D C8D -52(100) 2_566 . . . ? O4D Ba4 O5D C8D 158.3(13) 2_566 . . . ? O4D Ba4 O5D C8D -21.7(13) . . . . ? O3D Ba4 O5D C8D 113.7(14) 2_566 . . . ? O3D Ba4 O5D C8D -66.3(14) . . . . ? O2D Ba4 O5D C8D -128.3(13) . . . . ? O2D Ba4 O5D C8D 51.7(13) 2_566 . . . ? O15D Ba4 O5D C8D -95(2) 2_566 . . . ? O15D Ba4 O5D C8D 85(2) . . . . ? O1D Ba4 O5D C8D -172.8(14) . . . . ? O1D Ba4 O5D C8D 7.2(14) 2_566 . . . ? O5D Ba4 O5D C9D 153(100) 2_566 . . . ? O4D Ba4 O5D C9D 2.7(7) 2_566 . . . ? O4D Ba4 O5D C9D -177.3(7) . . . . ? O3D Ba4 O5D C9D -41.9(6) 2_566 . . . ? O3D Ba4 O5D C9D 138.1(6) . . . . ? O2D Ba4 O5D C9D 76.1(5) . . . . ? O2D Ba4 O5D C9D -103.9(5) 2_566 . . . ? O15D Ba4 O5D C9D 109.4(17) 2_566 . . . ? O15D Ba4 O5D C9D -70.6(17) . . . . ? O1D Ba4 O5D C9D 31.6(4) . . . . ? O1D Ba4 O5D C9D -148.4(4) 2_566 . . . ? O5D Ba4 O13D C15D -101.9(6) 2_566 . . . ? O5D Ba4 O13D C15D 78.1(6) . . . . ? O4D Ba4 O13D C15D -151.2(5) 2_566 . . . ? O4D Ba4 O13D C15D 28.8(5) . . . . ? O3D Ba4 O13D C15D 116(4) 2_566 . . . ? O3D Ba4 O13D C15D -64(4) . . . . ? O2D Ba4 O13D C15D 176.4(7) . . . . ? O2D Ba4 O13D C15D -3.6(7) 2_566 . . . ? O15D Ba4 O13D C15D -106.7(6) 2_566 . . . ? O15D Ba4 O13D C15D 73.3(6) . . . . ? O1D Ba4 O13D C15D 135.6(5) . . . . ? O1D Ba4 O13D C15D -44.4(5) 2_566 . . . ? C8D O5D O15D C18D 16.6(14) . . . . ? C9D O5D O15D C18D -112.2(9) . . . . ? Ba4 O5D O15D C18D 131.9(11) . . . . ? C8D O5D O15D Ba4 -115.3(9) . . . . ? C9D O5D O15D Ba4 115.9(4) . . . . ? O5D Ba4 O15D O5D 180.000(12) 2_566 . . . ? O4D Ba4 O15D O5D -113.2(17) 2_566 . . . ? O4D Ba4 O15D O5D 66.8(17) . . . . ? O3D Ba4 O15D O5D -149.7(18) 2_566 . . . ? O3D Ba4 O15D O5D 30.3(18) . . . . ? O2D Ba4 O15D O5D -34.8(17) . . . . ? O2D Ba4 O15D O5D 145.2(17) 2_566 . . . ? O15D Ba4 O15D O5D 45(80) 2_566 . . . ? O1D Ba4 O15D O5D -70.9(17) . . . . ? O1D Ba4 O15D O5D 109.1(17) 2_566 . . . ? O5D Ba4 O15D C18D 131.5(16) 2_566 . . . ? O5D Ba4 O15D C18D -48.5(16) . . . . ? O4D Ba4 O15D C18D -161.7(9) 2_566 . . . ? O4D Ba4 O15D C18D 18.3(9) . . . . ? O3D Ba4 O15D C18D 161.9(10) 2_566 . . . ? O3D Ba4 O15D C18D -18.1(10) . . . . ? O2D Ba4 O15D C18D -83.3(9) . . . . ? O2D Ba4 O15D C18D 96.7(9) 2_566 . . . ? O15D Ba4 O15D C18D -3(100) 2_566 . . . ? O1D Ba4 O15D C18D -119.4(9) . . . . ? O1D Ba4 O15D C18D 60.6(9) 2_566 . . . ? C10D O1D C1D C2D 87.7(3) . . . . ? Ba4 O1D C1D C2D -48.2(3) . . . . ? C3D O2D C2D C1D 174.9(3) . . . . ? Ba4 O2D C2D C1D -46.1(3) . . . . ? O1D C1D C2D O2D 61.8(4) . . . . ? C2D O2D C3D C4D 89.9(4) . . . . ? Ba4 O2D C3D C4D -51.1(3) . . . . ? O2D C3D C4D O3D 65.7(6) . . . . ? C5D O3D C4D C3D -166.9(5) . . . . ? Ba4 O3D C4D C3D -49.3(6) . . . . ? C4D O3D C5D C6D 168.6(7) . . . . ? Ba4 O3D C5D C6D 53.4(8) . . . . ? O3D C5D C6D O4D -70.0(9) . . . . ? C7D O4D C6D C5D -95.7(11) . . . . ? C16D O4D C6D C5D -50.4(8) . . . . ? C17D O4D C6D C5D -112.5(9) . . . . ? Ba4 O4D C6D C5D 58.1(8) . . . . ? C16D O4D C7D C8D 132.0(15) . . . . ? C17D O4D C7D C8D -58(3) . . . . ? C6D O4D C7D C8D 156.4(13) . . . . ? Ba4 O4D C7D C8D 5.5(18) . . . . ? C17D O4D C7D C16D 170(3) . . . . ? C6D O4D C7D C16D 24.4(6) . . . . ? Ba4 O4D C7D C16D -126.5(6) . . . . ? O15D O5D C8D C7D 132(3) . . . . ? C9D O5D C8D C7D -167.2(14) . . . . ? Ba4 O5D C8D C7D 39(3) . . . . ? O4D C7D C8D O5D -29(3) . . . . ? C16D C7D C8D O5D 19(3) . . . . ? O15D O5D C9D C10D -152.1(15) . . . . ? C8D O5D C9D C10D 140.8(14) . . . . ? Ba4 O5D C9D C10D -65.6(5) . . . . ? C1D O1D C10D C9D -180.0(3) . . . . ? Ba4 O1D C10D C9D -44.9(3) . . . . ? O5D C9D C10D O1D 68.6(5) . . . . ? Ba4 O13D C15D C16D -66.7(6) . . . . ? C7D O4D C16D C15D 177.8(9) . . . . ? C17D O4D C16D C15D 173.8(7) . . . . ? C6D O4D C16D C15D 37.3(6) . . . . ? Ba4 O4D C16D C15D -52.6(6) . . . . ? C17D O4D C16D C7D -3.9(12) . . . . ? C6D O4D C16D C7D -140.4(10) . . . . ? Ba4 O4D C16D C7D 129.6(8) . . . . ? O13D C15D C16D O4D 79.0(7) . . . . ? O13D C15D C16D C7D 81.8(15) . . . . ? C8D C7D C16D O4D -75.5(19) . . . . ? O4D C7D C16D C15D -3.9(16) . . . . ? C8D C7D C16D C15D -79(3) . . . . ? C7D O4D C17D C18D 76(3) . . . . ? C16D O4D C17D C18D 86.5(10) . . . . ? C6D O4D C17D C18D 120.0(11) . . . . ? Ba4 O4D C17D C18D -50.8(9) . . . . ? O5D O15D C18D C17D -100(2) . . . . ? Ba4 O15D C18D C17D -47.5(14) . . . . ? O4D C17D C18D O15D 65.7(13) . . . . ? _diffrn_measured_fraction_theta_max 0.919 _diffrn_reflns_theta_full 26.00 _diffrn_measured_fraction_theta_full 0.919 _refine_diff_density_max 0.957 _refine_diff_density_min -0.879 _refine_diff_density_rms 0.094 #===END Compound 7 data_ba18n _audit_creation_date 98-08-25 _audit_creation_method from_xtal_archive_file_using_CIFIO _audit_update_record ? _chemical_compound_source ? #ActaC _chemical_name_systematic ? #ActaC _chemical_name_common Barium nitrate 18-crown-6 hydrate #ActaC _chemical_formula_analytical ? #ActaC _chemical_formula_moiety ? #ActaC _chemical_formula_structural C12H26N2O13Ba #ActaC _chemical_formula_sum ? #ActaC _chemical_formula_weight 543.68 #ActaC _chemical_melting_point ? #ActaC _computing_data_collection Enraf-Nonius CAD4 #ActaC _computing_cell_refinement Enraf-Nonius #ActaC _computing_data_reduction xtal_DIFDAT_SORTRF_ADDREF_ABSORB #ActaC _computing_structure_solution xtal_SIMPEL #ActaC _computing_structure_refinement xtal_CRYLSQ #ActaC _computing_molecular_graphics xtal #ActaC _computing_publication_material xtal_CIFIO #ActaC _cell_length_a 9.204(6) #ActaC _cell_length_b 15.802(7) #ActaC _cell_length_c 14.062(9) #ActaC _cell_angle_alpha 90.00000 #ActaC _cell_angle_beta 96.39(9) #ActaC _cell_angle_gamma 90.00000 #ActaC _cell_volume 2032(2) #ActaC _cell_formula_units_Z 4 #ActaC _cell_measurement_temperature 293 #ActaC _cell_measurement_reflns_used 25 #ActaC _cell_measurement_theta_min ? #ActaC _cell_measurement_theta_max ? #ActaC _cell_special_details #ActaC ; ? ; _symmetry_cell_setting monoclinic #ActaC _symmetry_space_group_name_H-M p_1_21/n_1 #ActaC _symmetry_space_group_name_Hall -p_2yn #ActaC loop_ _symmetry_equiv_pos_as_xyz #ActaC +x,+y,+z 1/2-x,1/2+y,1/2-z -x,-y,-z 1/2+x,1/2-y,1/2+z _exptl_crystal_description cube #ActaC _exptl_crystal_preparation evaporation of solution _exptl_crystal_colour colourless #ActaC _exptl_crystal_size_max ? #ActaC _exptl_crystal_size_mid 0.32 x 0.32 x 0.40 #ActaC _exptl_crystal_size_min ? #ActaC _exptl_crystal_density_diffrn 1.776 #ActaC _exptl_crystal_density_meas ? #ActaC _exptl_crystal_density_method ? #ActaC _exptl_crystal_F_000 1088 #ActaC _exptl_absorpt_process_details _exptl_absorpt_coefficient_mu 2.02 mm-1 #ActaC _exptl_absorpt_correction_type Gaussian #ActaC _exptl_absorpt_correction_A*_min 1.727 #ActaC _exptl_absorpt_correction_A*_max 1.851 #ActaC _exptl_special_details #ActaC ; ? ; _diffrn_special_details ; ? ; _diffrn_ambient_temperature 293 #ActaC _diffrn_radiation_wavelength 0.71073Å #ActaC _diffrn_radiation_type xray_tube #ActaC _diffrn_radiation_source MoK_ #ActaC _diffrn_radiation_monochromator ? #ActaC _diffrn_radiation_detector ? #ActaC _diffrn_measurement_device CAD4 #ActaC _diffrn_measurement_method ? #ActaC _diffrn_standards_number 3 standards #ActaC _diffrn_standards_interval_count ? #ActaC _diffrn_standards_interval_time 3600 sconds #ActaC _diffrn_standards_decay_% negligible #ActaC loop_ _diffrn_standard_refln_index_h #ActaC _diffrn_standard_refln_index_k #ActaC _diffrn_standard_refln_index_l #ActaC ? ? ? loop_ _diffrn_attenuator_code _diffrn_attenuator_scale ? ? _diffrn_reflns_number 3947 #ActaC _diffrn_reflns_av_R_equivalents .036 #ActaC _diffrn_reflns_av_sigmaI/netI .034 #ActaC _diffrn_reflns_limit_h_min 0 #ActaC _diffrn_reflns_limit_h_max 10 #ActaC _diffrn_reflns_limit_k_min 0 #ActaC _diffrn_reflns_limit_k_max 18 #ActaC _diffrn_reflns_limit_l_min -16 #ActaC _diffrn_reflns_limit_l_max 16 #ActaC _diffrn_reflns_theta_min 1.95 #ActaC _diffrn_reflns_theta_max 24.97 #ActaC _diffrn_reflns_reduction_process perpendicular_monochr_Lp #ActaC loop_ _atom_type_symbol #ActaC _atom_type_description #ActaC _atom_type_oxidation_number _atom_type_number_in_cell _atom_type_scat_dispersion_real #ActaC _atom_type_scat_dispersion_imag #ActaC _atom_type_scat_source #ActaC C ? 0 48 .002 .002 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 H ? 0 104 0 0 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 O ? 0 52 .008 .006 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 N ? 0 8 .004 .003 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 Ba ? 0 4 -.613 2.282 Int._Tables_Vol_IV_Tables_2.2B_and_2.3.1 loop_ _atom_site_label #ActaC _atom_site_fract_x #ActaC _atom_site_fract_y #ActaC _atom_site_fract_z #ActaC _atom_site_U_iso_or_equiv #ActaC _atom_site_thermal_displace_type #ActaC _atom_site_calc_flag #ActaC _atom_site_calc_attached_atom #ActaC Ba1 .52679(7) .66966(4) .27081(5) .0297(4) Uani ? ? N1 .4052(12) .8726(7) .3037(11) .069(8) Uani ? ? O1 .3845(17) .8345(6) .2300(11) .101(10) Uani ? ? O2 .4943(15) .8366(7) .3648(10) .094(9) Uani ? ? O3 .3446(14) .9368(7) .3197(14) .136(11) Uani ? ? N2 .8046(11) .7995(6) .2642(8) .043(5) Uani ? ? O4 .7258(12) .7856(6) .1913(7) .064(6) Uani ? ? O5 .7899(10) .7556(5) .3382(6) .049(5) Uani ? ? O6 .9019(12) .8547(6) .2697(9) .078(7) Uani ? ? O7 .4270(10) .5015(5) .2650(7) .052(5) Uani ? ? O1a .5974(10) .5982(6) .0959(6) .054(5) Uani ? ? O2a .7909(9) .5744(5) .2560(6) .049(5) Uani ? ? O3a .6817(9) .5826(5) .4338(6) .043(4) Uani ? ? O4a .4164(10) .6611(5) .4507(6) .050(5) Uani ? ? O5a .2182(9) .6615(5) .2871(7) .050(5) Uani ? ? O6a .3172(10) .6622(5) .1048(6) .047(5) Uani ? ? C1a .7501(15) .5939(9) .0895(10) .053(8) Uani ? ? C2a .8124(15) .5362(8) .1656(11) .057(8) Uani ? ? C3a .8496(15) .5234(8) .3359(12) .062(9) Uani ? ? C4a .8322(14) .5700(8) .4263(10) .049(7) Uani ? ? C5a .6553(18) .6271(9) .5164(9) .057(8) Uani ? ? C6a .4994(17) .6220(8) .5308(8) .052(8) Uani ? ? C7a .2634(17) .6520(8) .4529(11) .059(9) Uani ? ? C8a .1855(16) .6989(8) .3737(11) .056(8) Uani ? ? C9a .1294(13) .6941(8) .2054(11) .049(7) Uani ? ? C10a .1675(15) .6470(8) .1200(11) .055(8) Uani ? ? C11a .3583(17) .6181(9) .0254(9) .059(9) Uani ? ? C12a .5144(18) .6360(9) .0138(9) .057(8) Uani ? ? H7a .34358 .47254 .24438 .03500 Uiso ? ? H7b .49765 .45470 .28674 .03500 Uiso ? ? H1aa .79757 .65327 .10016 .03500 Uiso ? ? H1ab .76955 .57061 .02310 .03500 Uiso ? ? H2aa .92277 .52680 .15992 .03500 Uiso ? ? H2ab .75804 .47809 .15832 .03500 Uiso ? ? H3aa .95816 .50727 .33041 .03500 Uiso ? ? H3ab .78928 .46493 .33408 .03500 Uiso ? ? H4aa .88624 .62764 .42549 .03500 Uiso ? ? H4ab .87855 .53484 .48566 .03500 Uiso ? ? H5aa .68348 .69109 .50860 .03500 Uiso ? ? H5ab .72069 .60245 .57518 .03500 Uiso ? ? H6aa .48123 .65127 .59484 .03500 Uiso ? ? H6ab .46984 .55760 .53525 .03500 Uiso ? ? H7aa .23383 .67383 .51848 .03500 Uiso ? ? H7ab .23481 .58789 .44603 .03500 Uiso ? ? H8aa .22201 .76364 .37478 .03500 Uiso ? ? H8ab .07263 .70084 .37671 .03500 Uiso ? ? H9aa .15181 .75839 .19864 .03500 Uiso ? ? H9ab .01956 .68641 .21437 .03500 Uiso ? ? H10aa .09803 .66739 .06023 .03500 Uiso ? ? H10ab .15042 .58264 .13005 .03500 Uiso ? ? H11aa .29215 .63525 -.03598 .03500 Uiso ? ? H11ab .34726 .55272 .03659 .03500 Uiso ? ? H12aa .53196 .70154 .01167 .03500 Uiso ? ? H12ab .54321 .60975 -.04991 .03500 Uiso ? ? loop_ _atom_site_aniso_label #ActaC _atom_site_aniso_U_11 #ActaC _atom_site_aniso_U_22 #ActaC _atom_site_aniso_U_33 #ActaC _atom_site_aniso_U_12 #ActaC _atom_site_aniso_U_13 #ActaC _atom_site_aniso_U_23 #ActaC Ba1 .0305(4) .0292(4) .0316(4) -.0014(3) .0129(3) .0002(3) N1 .037(6) .034(6) .139(12) -.001(5) .020(7) -.014(7) O1 .119(12) .058(7) .124(12) .010(7) .004(9) -.008(7) O2 .096(10) .072(8) .113(11) .026(7) .006(8) .009(7) O3 .070(9) .045(6) .29(2) .014(6) .015(11) -.040(9) N2 .044(6) .032(5) .057(7) -.000(5) .023(5) -.006(5) O4 .079(7) .073(6) .041(5) -.019(6) .012(5) .007(5) O5 .055(6) .056(5) .037(5) -.013(5) .003(4) .010(4) O6 .073(8) .052(6) .116(10) -.036(5) .037(7) -.008(6) O7 .048(5) .040(5) .070(6) -.005(4) .010(5) -.002(4) O1a .051(5) .069(6) .047(5) -.006(5) .029(4) .002(4) O2a .045(5) .045(5) .060(6) .012(4) .015(5) -.003(4) O3a .043(5) .043(5) .045(5) -.002(4) .007(4) .003(4) O4a .059(6) .051(5) .043(5) .002(4) .024(4) .007(4) O5a .035(5) .056(5) .062(6) .007(4) .020(4) -.001(4) O6a .046(5) .039(5) .055(5) -.004(4) .008(4) .007(4) C1a .050(8) .060(8) .052(8) -.012(7) .026(7) -.008(7) C2a .045(8) .054(8) .075(10) -.006(6) .026(7) -.024(7) C3a .035(7) .049(8) .103(12) .010(6) .012(8) -.002(8) C4a .038(7) .054(8) .054(8) .002(6) -.003(6) .013(6) C5a .083(11) .052(8) .035(7) -.009(8) -.002(7) -.001(6) C6a .079(10) .049(7) .031(7) .001(7) .018(7) -.003(6) C7a .070(10) .055(8) .061(9) .000(7) .043(8) .006(7) C8a .057(9) .048(7) .070(9) .007(7) .043(8) -.002(7) C9a .023(6) .045(7) .076(10) .008(5) -.008(6) .008(6) C10a .044(8) .050(8) .072(10) -.010(6) .004(7) .004(7) C11a .072(10) .063(9) .041(8) -.001(8) .003(7) -.007(7) C12a .082(11) .059(8) .034(7) -.003(8) .021(7) -.000(6) _atom_sites_solution_primary ? _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens ? _refine_special_details sfls:_F____sigma_weight_atomblock_matrix _refine_ls_structure_factor_coef F #ActaC _refine_ls_matrix_type atomblock #ActaC _refine_ls_weighting_scheme sigma #ActaC _refine_ls_hydrogen_treatment ? #ActaC _refine_ls_extinction_method none #ActaC _refine_ls_extinction_coef .00000 #ActaC _refine_ls_extinction_expression ? _refine_ls_abs_structure_details none #ActaC _refine_ls_abs_structure_Flack 0 #ActaC _refine_ls_number_reflns 2697 #ActaC _refine_ls_number_parameters 254 #ActaC _refine_ls_number_restraints 0 #ActaC _refine_ls_number_constraints 0 #ActaC _refine_ls_R_factor_all .081 #ActaC _refine_ls_R_factor_obs .047 #ActaC _refine_ls_wR_factor_all .097 #ActaC _refine_ls_wR_factor_obs .060 #ActaC _refine_ls_goodness_of_fit_all 4.872 #ActaC _refine_ls_goodness_of_fit_obs 5.551 #ActaC _refine_ls_shift/esd_max .355 #ActaC _refine_ls_shift/esd_mean .076 #ActaC _refine_diff_density_min -2.717 #ActaC _refine_diff_density_max 2.184 #ActaC _geom_special_details ? #ActaC loop_ _geom_bond_atom_site_label_1 #ActaC _geom_bond_atom_site_label_2 #ActaC _geom_bond_distance #ActaC _geom_bond_site_symmetry_1 #ActaC _geom_bond_site_symmetry_2 #ActaC _geom_bond_publ_flag #ActaC ? ? ? ? ? ? loop_ _geom_contact_atom_site_label_1 #ActaC _geom_contact_atom_site_label_2 #ActaC _geom_contact_distance #ActaC _geom_contact_site_symmetry_1 #ActaC _geom_contact_site_symmetry_2 #ActaC _geom_contact_publ_flag #ActaC ? ? ? ? ? ? loop_ _geom_angle_atom_site_label_1 #ActaC _geom_angle_atom_site_label_2 #ActaC _geom_angle_atom_site_label_3 #ActaC _geom_angle #ActaC _geom_angle_site_symmetry_1 #ActaC _geom_angle_site_symmetry_2 #ActaC _geom_angle_site_symmetry_3 #ActaC _geom_angle_publ_flag #ActaC ? ? ? ? ? ? ? ? loop_ _geom_torsion_atom_site_label_1 #ActaC _geom_torsion_atom_site_label_2 #ActaC _geom_torsion_atom_site_label_3 #ActaC _geom_torsion_atom_site_label_4 #ActaC _geom_torsion #ActaC _geom_torsion_site_symmetry_1 #ActaC _geom_torsion_site_symmetry_2 #ActaC _geom_torsion_site_symmetry_3 #ActaC _geom_torsion_site_symmetry_4 #ActaC _geom_torsion_publ_flag #ActaC ? ? ? ? ? ? ? ? ? ? _reflns_limit_h_min 0 _reflns_limit_h_max 10 _reflns_limit_k_min 0 _reflns_limit_k_max 18 _reflns_limit_l_min -16 _reflns_limit_l_max 16 _reflns_number_total 3556 #ActaC _reflns_number_observed 2767 #ActaC _reflns_observed_criterion refl_observed_if_F____>_.000_sigma(F___) _reflns_d_resolution_high .842 _reflns_d_resolution_low 10.468 loop_ _reflns_scale_group_code _reflns_scale_meas_F ? 3.2055 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_meas _refln_F_calc _refln_F_sigma _refln_observed_status _refln_scale_group_code ? ? ? ? ? ? ? ? _publ_requested_journal ? #ActaC _publ_requested_coeditor_name ? #ActaC _publ_contact_author #ActaC ; ? name ? institute ? department ? address ? city ? country ; _publ_contact_letter #ActaC ; ? letter to co-editor ; _publ_contact_author_phone ? #ActaC _publ_contact_author_fax ? #ActaC _publ_contact_author_email ? #ActaC loop_ _publ_author_name #ActaC _publ_author_address #ActaC '? surname, initials' ; ? institute ? department ? address ? city ? country ; _publ_section_title #ActaC ; ? ; _publ_section_abstract #ActaC ; ? ; _publ_section_comment #ActaC ; ? ; _publ_section_experimental #ActaC ; ? ; _publ_section_references #ActaC ; ? ; _publ_section_figure_captions #ActaC ; ? ; _publ_section_acknowledgements #ActaC ; ? ; #============================================================================== # (IUCr Office Use Only) _journal_date_recd_electronic ? _journal_date_to_coeditor ? _journal_date_from_coeditor ? _journal_date_accepted ? _journal_date_printers_first ? _journal_date_printers_final ? _journal_date_proofs_out ? _journal_date_proofs_in ? _journal_coeditor_name ? _journal_coeditor_code ? _journal_coeditor_notes ; ? ; _journal_techeditor_code ? _journal_techeditor_notes ; ? ; _journal_coden_ASTM ? _journal_name_full ? _journal_year ? _journal_volume ? _journal_issue ? _journal_page_first ? _journal_page_last ? _journal_suppl_publ_number ? _journal_suppl_publ_pages ?