# Electronic Supplementary Material (ESI) for Chemical Science # This journal is © The Royal Society of Chemistry 2014 ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_jkben9 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C22 H45 K Mg N2' _chemical_formula_weight 401.01 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C 0.0181 0.0091 '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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M P21 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z' _cell_length_a 12.8807(5) _cell_length_b 26.5173(9) _cell_length_c 16.1073(6) _cell_angle_alpha 90.00 _cell_angle_beta 105.997(4) _cell_angle_gamma 90.00 _cell_volume 5288.6(3) _cell_formula_units_Z 6 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used 7810 _cell_measurement_theta_min 3.3025 _cell_measurement_theta_max 55.6698 _exptl_crystal_description prism _exptl_crystal_colour colourless _exptl_crystal_size_max 0.2 _exptl_crystal_size_mid 0.1 _exptl_crystal_size_min 0.1 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 0.755 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1332 _exptl_absorpt_coefficient_mu 1.516 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.84562 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET) (compiled Nov 25 2010,17:55:46) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; The SQUEEZE routine within PLATON was used to remove the effects of highly disordered solvent (cyclohexane) from the structure. In this case the equivalent of approx 557 electrons (approx 11.6 molecules) were removed from approx 2092 A^3^ of "void" space. ; _diffrn_ambient_temperature 123(2) _diffrn_radiation_wavelength 1.54180 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Oxford Diffraction Gemini S' _diffrn_measurement_method 'omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 20246 _diffrn_reflns_av_R_equivalents 0.0499 _diffrn_reflns_av_sigmaI/netI 0.1081 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_k_min -28 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_theta_min 6.36 _diffrn_reflns_theta_max 55.74 _reflns_number_total 11462 _reflns_number_gt 7019 _reflns_threshold_expression I>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 ? _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^)+(0.0457P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 0.151(9) _refine_ls_number_reflns 11462 _refine_ls_number_parameters 731 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.0729 _refine_ls_R_factor_gt 0.0468 _refine_ls_wR_factor_ref 0.0975 _refine_ls_wR_factor_gt 0.0923 _refine_ls_goodness_of_fit_ref 0.805 _refine_ls_restrained_S_all 0.805 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Mg1 Mg -0.08335(12) 0.49986(6) 0.55379(9) 0.0517(4) Uani 1 1 d . . . Mg2 Mg 0.35182(12) 0.60711(6) 0.84969(9) 0.0497(4) Uani 1 1 d . . . Mg3 Mg 0.68694(12) 0.40320(6) 0.86026(9) 0.0506(4) Uani 1 1 d . . . K1 K 0.13177(8) 0.58841(4) 0.65440(6) 0.0569(3) Uani 1 1 d . . . K2 K 0.55752(8) 0.51122(4) 0.92951(6) 0.0581(3) Uani 1 1 d . . . K3 K 0.80626(9) 0.41104(4) 0.67934(6) 0.0602(3) Uani 1 1 d . . . N11 N -0.0452(3) 0.56233(15) 0.4951(2) 0.0582(11) Uani 1 1 d . . . N21 N 0.2567(3) 0.66397(14) 0.7747(2) 0.0503(10) Uani 1 1 d . . . N31 N 0.4538(3) 0.60400(15) 0.9719(2) 0.0550(11) Uani 1 1 d . . . N41 N 0.6559(3) 0.41179(14) 0.9807(2) 0.0496(10) Uani 1 1 d . . . N51 N 0.7252(3) 0.34299(15) 0.7953(3) 0.0621(12) Uani 1 1 d . . . N61 N 0.8315(3) 0.43498(15) 0.5067(2) 0.0515(11) Uani 1 1 d . . . C1A C -0.0372(4) 0.50284(18) 0.6933(2) 0.0557(13) Uani 1 1 d . . . H1AA H -0.0088 0.5373 0.7087 0.067 Uiso 1 1 calc R . . H1AB H -0.1055 0.5007 0.7101 0.067 Uiso 1 1 calc R . . C1B C 0.0422(4) 0.46715(18) 0.7550(3) 0.0542(14) Uani 1 1 d . . . H1BA H 0.0135 0.4324 0.7448 0.065 Uiso 1 1 calc R . . H1BB H 0.1117 0.4679 0.7399 0.065 Uiso 1 1 calc R . . C1C C 0.0647(4) 0.47872(19) 0.8514(3) 0.0673(16) Uani 1 1 d . . . H1CA H 0.0912 0.5138 0.8618 0.081 Uiso 1 1 calc R . . H1CB H -0.0040 0.4765 0.8675 0.081 Uiso 1 1 calc R . . C1D C 0.1470(4) 0.4436(2) 0.9102(3) 0.0848(19) Uani 1 1 d . . . H1DA H 0.1631 0.4557 0.9699 0.127 Uiso 1 1 calc R . . H1DB H 0.2134 0.4432 0.8918 0.127 Uiso 1 1 calc R . . H1DC H 0.1171 0.4094 0.9066 0.127 Uiso 1 1 calc R . . C2A C 0.3273(4) 0.53463(16) 0.7848(3) 0.0534(14) Uani 1 1 d . . . H2AA H 0.3646 0.5096 0.8285 0.064 Uiso 1 1 calc R . . H2AB H 0.2491 0.5274 0.7725 0.064 Uiso 1 1 calc R . . C2B C 0.3581(4) 0.52112(18) 0.7016(3) 0.0579(14) Uani 1 1 d . . . H2BA H 0.3191 0.5443 0.6553 0.069 Uiso 1 1 calc R . . H2BB H 0.4363 0.5276 0.7117 0.069 Uiso 1 1 calc R . . C2C C 0.3352(4) 0.46783(17) 0.6692(3) 0.0655(16) Uani 1 1 d . . . H2CA H 0.2565 0.4620 0.6562 0.079 Uiso 1 1 calc R . . H2CB H 0.3710 0.4446 0.7165 0.079 Uiso 1 1 calc R . . C2D C 0.3706(4) 0.45368(19) 0.5898(3) 0.0754(17) Uani 1 1 d . . . H2DA H 0.3533 0.4182 0.5755 0.113 Uiso 1 1 calc R . . H2DB H 0.4487 0.4588 0.6016 0.113 Uiso 1 1 calc R . . H2DC H 0.3327 0.4749 0.5411 0.113 Uiso 1 1 calc R . . C3A C 0.6621(4) 0.47277(16) 0.7862(3) 0.0550(14) Uani 1 1 d . . . H3AA H 0.6650 0.4631 0.7276 0.066 Uiso 1 1 calc R . . H3AB H 0.5863 0.4826 0.7806 0.066 Uiso 1 1 calc R . . C3B C 0.7269(4) 0.52125(17) 0.8071(3) 0.0535(14) Uani 1 1 d . . . H3BA H 0.8035 0.5131 0.8123 0.064 Uiso 1 1 calc R . . H3BB H 0.7229 0.5331 0.8644 0.064 Uiso 1 1 calc R . . C3C C 0.6937(4) 0.56504(19) 0.7432(3) 0.0713(16) Uani 1 1 d . . . H3CA H 0.6940 0.5528 0.6851 0.086 Uiso 1 1 calc R . . H3CB H 0.6185 0.5746 0.7404 0.086 Uiso 1 1 calc R . . C3D C 0.7618(4) 0.6108(2) 0.7628(3) 0.0774(17) Uani 1 1 d . . . H3DA H 0.7412 0.6342 0.7140 0.116 Uiso 1 1 calc R . . H3DB H 0.8379 0.6014 0.7730 0.116 Uiso 1 1 calc R . . H3DC H 0.7516 0.6272 0.8146 0.116 Uiso 1 1 calc R . . C12 C -0.1140(4) 0.6086(2) 0.4828(3) 0.0605(14) Uani 1 1 d . . . C13 C -0.0489(4) 0.6554(2) 0.4788(3) 0.0613(15) Uani 1 1 d . . . H13A H -0.0985 0.6847 0.4656 0.074 Uiso 1 1 calc R . . H13B H 0.0022 0.6612 0.5364 0.074 Uiso 1 1 calc R . . C14 C 0.0132(4) 0.6530(2) 0.4134(3) 0.0738(17) Uani 1 1 d . . . H14A H 0.0569 0.6841 0.4167 0.089 Uiso 1 1 calc R . . H14B H -0.0376 0.6511 0.3548 0.089 Uiso 1 1 calc R . . C15 C 0.0884(4) 0.6064(2) 0.4290(3) 0.0771(17) Uani 1 1 d . . . H15A H 0.1455 0.6103 0.4841 0.093 Uiso 1 1 calc R . . H15B H 0.1235 0.6033 0.3817 0.093 Uiso 1 1 calc R . . C16 C 0.0203(4) 0.5586(2) 0.4324(3) 0.0611(15) Uani 1 1 d . . . C22 C 0.3033(4) 0.69452(19) 0.7183(3) 0.0572(15) Uani 1 1 d . . . C23 C 0.2153(4) 0.71725(19) 0.6456(3) 0.0680(16) Uani 1 1 d . . . H23A H 0.1837 0.6903 0.6037 0.082 Uiso 1 1 calc R . . H23B H 0.2482 0.7425 0.6153 0.082 Uiso 1 1 calc R . . C24 C 0.1243(4) 0.7427(2) 0.6745(4) 0.0722(16) Uani 1 1 d . . . H24A H 0.1518 0.7739 0.7067 0.087 Uiso 1 1 calc R . . H24B H 0.0651 0.7520 0.6232 0.087 Uiso 1 1 calc R . . C25 C 0.0824(4) 0.7086(2) 0.7300(3) 0.0709(16) Uani 1 1 d . . . H25A H 0.0426 0.6807 0.6941 0.085 Uiso 1 1 calc R . . H25B H 0.0305 0.7274 0.7535 0.085 Uiso 1 1 calc R . . C26 C 0.1715(4) 0.68581(17) 0.8064(3) 0.0457(13) Uani 1 1 d . . . C32 C 0.5509(5) 0.63809(19) 0.9981(3) 0.0625(15) Uani 1 1 d . . . C33 C 0.6403(4) 0.61561(19) 1.0698(3) 0.0635(15) Uani 1 1 d . . . H33A H 0.6993 0.6405 1.0888 0.076 Uiso 1 1 calc R . . H33B H 0.6698 0.5855 1.0478 0.076 Uiso 1 1 calc R . . C34 C 0.5987(4) 0.6004(2) 1.1474(3) 0.0754(17) Uani 1 1 d . . . H34A H 0.6559 0.5816 1.1899 0.090 Uiso 1 1 calc R . . H34B H 0.5816 0.6311 1.1760 0.090 Uiso 1 1 calc R . . C35 C 0.4976(4) 0.56741(19) 1.1182(3) 0.0632(15) Uani 1 1 d . . . H35A H 0.5189 0.5340 1.1007 0.076 Uiso 1 1 calc R . . H35B H 0.4677 0.5621 1.1679 0.076 Uiso 1 1 calc R . . C36 C 0.4104(4) 0.58892(19) 1.0445(3) 0.0527(13) Uani 1 1 d . . . C42 C 0.5614(4) 0.38447(18) 0.9926(3) 0.0490(13) Uani 1 1 d . . . C43 C 0.6006(5) 0.4211(2) 1.1416(3) 0.0808(18) Uani 1 1 d . . . H43A H 0.6237 0.3890 1.1725 0.097 Uiso 1 1 calc R . . H43B H 0.5687 0.4426 1.1785 0.097 Uiso 1 1 calc R . . C44 C 0.5178(4) 0.4108(2) 1.0579(3) 0.0731(16) Uani 1 1 d . . . H44A H 0.4596 0.3900 1.0695 0.088 Uiso 1 1 calc R . . H44B H 0.4854 0.4432 1.0332 0.088 Uiso 1 1 calc R . . C45 C 0.6996(5) 0.4481(2) 1.1249(3) 0.0717(16) Uani 1 1 d . . . H45A H 0.6796 0.4833 1.1074 0.086 Uiso 1 1 calc R . . H45B H 0.7584 0.4490 1.1795 0.086 Uiso 1 1 calc R . . C46 C 0.7411(4) 0.42351(19) 1.0571(3) 0.0632(15) Uani 1 1 d . . . C52 C 0.8276(4) 0.3121(2) 0.8337(3) 0.0657(16) Uani 1 1 d . . . C53 C 0.8708(4) 0.2880(2) 0.7654(4) 0.0699(16) Uani 1 1 d . . . H53A H 0.9322 0.2657 0.7931 0.084 Uiso 1 1 calc R . . H53B H 0.8973 0.3144 0.7330 0.084 Uiso 1 1 calc R . . C54 C 0.7809(5) 0.2567(2) 0.7021(4) 0.089(2) Uani 1 1 d . . . H54A H 0.8081 0.2440 0.6542 0.106 Uiso 1 1 calc R . . H54B H 0.7623 0.2272 0.7329 0.106 Uiso 1 1 calc R . . C55 C 0.6818(4) 0.28801(19) 0.6661(3) 0.0636(15) Uani 1 1 d . . . H55A H 0.6979 0.3138 0.6269 0.076 Uiso 1 1 calc R . . H55B H 0.6237 0.2661 0.6315 0.076 Uiso 1 1 calc R . . C56 C 0.6424(4) 0.3137(2) 0.7334(3) 0.0616(15) Uani 1 1 d . . . C62 C 0.7147(4) 0.44109(19) 0.4603(3) 0.0558(14) Uani 1 1 d . . . C63 C 0.6518(4) 0.3921(2) 0.4631(3) 0.0736(17) Uani 1 1 d . . . H63A H 0.6460 0.3868 0.5225 0.088 Uiso 1 1 calc R . . H63B H 0.5777 0.3955 0.4243 0.088 Uiso 1 1 calc R . . C64 C 0.7051(5) 0.3470(2) 0.4362(4) 0.090(2) Uani 1 1 d . . . H64A H 0.7014 0.3499 0.3742 0.108 Uiso 1 1 calc R . . H64B H 0.6655 0.3161 0.4439 0.108 Uiso 1 1 calc R . . C65 C 0.8251(5) 0.3421(2) 0.4896(3) 0.0784(18) Uani 1 1 d . . . H65A H 0.8287 0.3344 0.5505 0.094 Uiso 1 1 calc R . . H65B H 0.8593 0.3138 0.4667 0.094 Uiso 1 1 calc R . . C66 C 0.8868(4) 0.39095(19) 0.4854(3) 0.0578(14) Uani 1 1 d . . . C121 C -0.1548(4) 0.6112(2) 0.5631(3) 0.0701(15) Uani 1 1 d . . . H12A H -0.0938 0.6170 0.6141 0.105 Uiso 1 1 calc R . . H12B H -0.1903 0.5794 0.5698 0.105 Uiso 1 1 calc R . . H12C H -0.2065 0.6390 0.5570 0.105 Uiso 1 1 calc R . . C122 C -0.2107(4) 0.6063(2) 0.4049(3) 0.0681(15) Uani 1 1 d . . . H12D H -0.1891 0.6159 0.3533 0.102 Uiso 1 1 calc R . . H12E H -0.2662 0.6297 0.4128 0.102 Uiso 1 1 calc R . . H12F H -0.2397 0.5720 0.3980 0.102 Uiso 1 1 calc R . . C161 C 0.1067(4) 0.5152(2) 0.4680(3) 0.0783(17) Uani 1 1 d . . . H16A H 0.1520 0.5246 0.5255 0.117 Uiso 1 1 calc R . . H16B H 0.1520 0.5109 0.4287 0.117 Uiso 1 1 calc R . . H16C H 0.0690 0.4836 0.4719 0.117 Uiso 1 1 calc R . . C162 C -0.0448(4) 0.5414(2) 0.3389(3) 0.0870(19) Uani 1 1 d . . . H16D H 0.0053 0.5278 0.3085 0.130 Uiso 1 1 calc R . . H16E H -0.0834 0.5703 0.3069 0.130 Uiso 1 1 calc R . . H16F H -0.0969 0.5152 0.3431 0.130 Uiso 1 1 calc R . . C221 C 0.3789(4) 0.74002(17) 0.7662(3) 0.0682(15) Uani 1 1 d . . . H22A H 0.4297 0.7492 0.7333 0.102 Uiso 1 1 calc R . . H22B H 0.4192 0.7293 0.8244 0.102 Uiso 1 1 calc R . . H22C H 0.3339 0.7692 0.7702 0.102 Uiso 1 1 calc R . . C222 C 0.3761(4) 0.66248(19) 0.6817(3) 0.0600(14) Uani 1 1 d . . . H22D H 0.3908 0.6798 0.6324 0.090 Uiso 1 1 calc R . . H22E H 0.3409 0.6301 0.6626 0.090 Uiso 1 1 calc R . . H22F H 0.4442 0.6566 0.7261 0.090 Uiso 1 1 calc R . . C261 C 0.2068(4) 0.72720(19) 0.8770(3) 0.0742(16) Uani 1 1 d . . . H26A H 0.2761 0.7177 0.9173 0.111 Uiso 1 1 calc R . . H26B H 0.1520 0.7305 0.9085 0.111 Uiso 1 1 calc R . . H26C H 0.2147 0.7595 0.8496 0.111 Uiso 1 1 calc R . . C262 C 0.1212(4) 0.64415(18) 0.8465(3) 0.0578(14) Uani 1 1 d . . . H26D H 0.1752 0.6305 0.8969 0.087 Uiso 1 1 calc R . . H26E H 0.0958 0.6172 0.8041 0.087 Uiso 1 1 calc R . . H26F H 0.0601 0.6577 0.8647 0.087 Uiso 1 1 calc R . . C321 C 0.5973(4) 0.64059(19) 0.9170(3) 0.0699(16) Uani 1 1 d . . . H32A H 0.6133 0.6064 0.9010 0.105 Uiso 1 1 calc R . . H32B H 0.6637 0.6607 0.9312 0.105 Uiso 1 1 calc R . . H32C H 0.5438 0.6562 0.8685 0.105 Uiso 1 1 calc R . . C322 C 0.5317(4) 0.69292(19) 1.0214(4) 0.0829(18) Uani 1 1 d . . . H32D H 0.5178 0.6938 1.0782 0.124 Uiso 1 1 calc R . . H32E H 0.4692 0.7067 0.9779 0.124 Uiso 1 1 calc R . . H32F H 0.5958 0.7132 1.0229 0.124 Uiso 1 1 calc R . . C361 C 0.3280(4) 0.54626(18) 1.0097(3) 0.0597(14) Uani 1 1 d . . . H36A H 0.3635 0.5188 0.9873 0.090 Uiso 1 1 calc R . . H36B H 0.2681 0.5595 0.9631 0.090 Uiso 1 1 calc R . . H36C H 0.3000 0.5335 1.0564 0.090 Uiso 1 1 calc R . . C362 C 0.3530(4) 0.6307(2) 1.0806(3) 0.0748(17) Uani 1 1 d . . . H36D H 0.3093 0.6510 1.0328 0.112 Uiso 1 1 calc R . . H36E H 0.4069 0.6522 1.1195 0.112 Uiso 1 1 calc R . . H36F H 0.3062 0.6155 1.1125 0.112 Uiso 1 1 calc R . . C421 C 0.4722(4) 0.38677(18) 0.9066(3) 0.0619(14) Uani 1 1 d . . . H42A H 0.4926 0.3656 0.8637 0.093 Uiso 1 1 calc R . . H42B H 0.4630 0.4217 0.8860 0.093 Uiso 1 1 calc R . . H42C H 0.4043 0.3744 0.9153 0.093 Uiso 1 1 calc R . . C422 C 0.5786(5) 0.32872(18) 1.0168(3) 0.0793(18) Uani 1 1 d . . . H42D H 0.6308 0.3142 0.9893 0.119 Uiso 1 1 calc R . . H42E H 0.5097 0.3107 0.9969 0.119 Uiso 1 1 calc R . . H42F H 0.6062 0.3255 1.0796 0.119 Uiso 1 1 calc R . . C461 C 0.8198(4) 0.4590(2) 1.0317(3) 0.0720(17) Uani 1 1 d . . . H46A H 0.7796 0.4863 0.9957 0.108 Uiso 1 1 calc R . . H46B H 0.8612 0.4403 0.9990 0.108 Uiso 1 1 calc R . . H46C H 0.8693 0.4733 1.0838 0.108 Uiso 1 1 calc R . . C462 C 0.8128(4) 0.37671(18) 1.1018(3) 0.0753(17) Uani 1 1 d . . . H46D H 0.7736 0.3574 1.1355 0.113 Uiso 1 1 calc R . . H46E H 0.8810 0.3890 1.1402 0.113 Uiso 1 1 calc R . . H46F H 0.8278 0.3550 1.0573 0.113 Uiso 1 1 calc R . . C521 C 0.8169(4) 0.2745(2) 0.9065(3) 0.0783(17) Uani 1 1 d . . . H52A H 0.8889 0.2663 0.9437 0.117 Uiso 1 1 calc R . . H52B H 0.7811 0.2435 0.8801 0.117 Uiso 1 1 calc R . . H52C H 0.7740 0.2903 0.9411 0.117 Uiso 1 1 calc R . . C522 C 0.9131(4) 0.35301(19) 0.8823(3) 0.0679(16) Uani 1 1 d . . . H52D H 0.9842 0.3371 0.9038 0.102 Uiso 1 1 calc R . . H52E H 0.8906 0.3669 0.9310 0.102 Uiso 1 1 calc R . . H52F H 0.9173 0.3802 0.8422 0.102 Uiso 1 1 calc R . . C561 C 0.5825(4) 0.27383(19) 0.7740(3) 0.0655(15) Uani 1 1 d . . . H56A H 0.5617 0.2890 0.8226 0.098 Uiso 1 1 calc R . . H56B H 0.6304 0.2451 0.7947 0.098 Uiso 1 1 calc R . . H56C H 0.5177 0.2623 0.7304 0.098 Uiso 1 1 calc R . . C562 C 0.5560(4) 0.35244(19) 0.6877(3) 0.0658(15) Uani 1 1 d . . . H56D H 0.5876 0.3762 0.6548 0.099 Uiso 1 1 calc R . . H56E H 0.5304 0.3709 0.7309 0.099 Uiso 1 1 calc R . . H56F H 0.4953 0.3348 0.6483 0.099 Uiso 1 1 calc R . . C621 C 0.6662(4) 0.48196(19) 0.5045(3) 0.0673(16) Uani 1 1 d . . . H62A H 0.6735 0.4723 0.5645 0.101 Uiso 1 1 calc R . . H62B H 0.5895 0.4861 0.4740 0.101 Uiso 1 1 calc R . . H62C H 0.7042 0.5139 0.5032 0.101 Uiso 1 1 calc R . . C622 C 0.6944(4) 0.4570(2) 0.3645(3) 0.0792(18) Uani 1 1 d . . . H62G H 0.7144 0.4292 0.3318 0.119 Uiso 1 1 calc R . . H62H H 0.7383 0.4867 0.3611 0.119 Uiso 1 1 calc R . . H62I H 0.6178 0.4651 0.3401 0.119 Uiso 1 1 calc R . . C661 C 0.9940(4) 0.38744(19) 0.5529(3) 0.0732(16) Uani 1 1 d . . . H62D H 0.9827 0.3896 0.6105 0.110 Uiso 1 1 calc R . . H62E H 1.0406 0.4152 0.5451 0.110 Uiso 1 1 calc R . . H62F H 1.0285 0.3552 0.5469 0.110 Uiso 1 1 calc R . . C662 C 0.9082(4) 0.3929(2) 0.3952(3) 0.0719(16) Uani 1 1 d . . . H66A H 0.9387 0.4259 0.3872 0.108 Uiso 1 1 calc R . . H66B H 0.8402 0.3879 0.3502 0.108 Uiso 1 1 calc R . . H66C H 0.9594 0.3663 0.3912 0.108 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 Mg1 0.0620(11) 0.0511(11) 0.0406(9) 0.0051(8) 0.0119(8) 0.0020(9) Mg2 0.0564(11) 0.0468(10) 0.0438(9) -0.0046(8) 0.0101(8) -0.0059(9) Mg3 0.0555(11) 0.0407(10) 0.0519(9) -0.0024(8) 0.0083(8) 0.0023(9) K1 0.0580(8) 0.0564(8) 0.0513(7) 0.0016(6) 0.0069(6) 0.0030(6) K2 0.0711(8) 0.0501(7) 0.0535(6) -0.0034(6) 0.0180(6) 0.0034(7) K3 0.0677(8) 0.0517(7) 0.0595(7) 0.0033(6) 0.0146(6) -0.0043(6) N11 0.075(3) 0.060(3) 0.048(2) 0.000(2) 0.031(2) 0.005(3) N21 0.054(3) 0.043(2) 0.054(2) 0.007(2) 0.016(2) 0.002(2) N31 0.049(3) 0.052(3) 0.059(3) -0.002(2) 0.005(2) -0.005(2) N41 0.053(3) 0.047(2) 0.041(2) 0.009(2) 0.001(2) -0.004(2) N51 0.058(3) 0.049(3) 0.075(3) 0.000(2) 0.013(2) 0.012(3) N61 0.052(3) 0.060(3) 0.035(2) -0.012(2) 0.000(2) 0.007(2) C1A 0.066(3) 0.052(3) 0.045(3) -0.004(3) 0.008(2) -0.020(3) C1B 0.060(4) 0.057(3) 0.047(3) 0.001(3) 0.016(3) -0.013(3) C1C 0.081(4) 0.067(4) 0.047(3) -0.014(3) 0.007(3) -0.021(3) C1D 0.088(4) 0.074(4) 0.069(4) 0.011(3) -0.017(3) -0.016(4) C2A 0.061(3) 0.042(3) 0.060(3) 0.005(3) 0.020(3) 0.014(3) C2B 0.065(4) 0.051(4) 0.055(3) 0.007(3) 0.014(3) 0.001(3) C2C 0.097(4) 0.036(3) 0.058(3) -0.009(3) 0.013(3) 0.010(3) C2D 0.088(4) 0.072(4) 0.060(4) -0.014(3) 0.010(3) 0.033(3) C3A 0.087(4) 0.034(3) 0.052(3) 0.009(2) 0.033(3) -0.009(3) C3B 0.059(3) 0.052(4) 0.050(3) 0.002(3) 0.017(3) 0.003(3) C3C 0.100(5) 0.055(4) 0.062(3) 0.017(3) 0.027(3) 0.009(4) C3D 0.113(5) 0.060(4) 0.071(4) 0.001(3) 0.045(3) -0.012(4) C12 0.064(4) 0.066(4) 0.054(3) 0.003(3) 0.020(3) 0.004(4) C13 0.054(4) 0.065(4) 0.066(4) 0.021(3) 0.018(3) 0.007(3) C14 0.081(4) 0.073(4) 0.066(4) 0.010(3) 0.018(3) -0.019(4) C15 0.094(4) 0.080(4) 0.064(3) 0.016(3) 0.032(3) 0.010(4) C16 0.073(4) 0.060(4) 0.052(3) -0.002(3) 0.021(3) 0.003(3) C22 0.073(4) 0.047(3) 0.043(3) 0.012(3) 0.001(3) -0.007(3) C23 0.070(4) 0.050(3) 0.074(4) -0.001(3) 0.003(3) -0.003(3) C24 0.073(4) 0.055(4) 0.077(4) 0.004(3) 0.001(3) 0.014(4) C25 0.067(4) 0.077(4) 0.069(4) 0.002(3) 0.020(3) 0.015(3) C26 0.047(3) 0.036(3) 0.047(3) -0.002(3) 0.001(3) 0.012(3) C32 0.083(4) 0.046(3) 0.058(3) -0.006(3) 0.019(3) -0.013(3) C33 0.061(4) 0.061(4) 0.057(3) 0.002(3) -0.003(3) -0.007(3) C34 0.080(4) 0.082(4) 0.052(3) -0.014(3) -0.003(3) 0.021(4) C35 0.070(4) 0.056(4) 0.063(3) 0.002(3) 0.018(3) -0.007(3) C36 0.047(3) 0.050(3) 0.065(3) 0.010(3) 0.020(3) -0.005(3) C42 0.067(4) 0.041(3) 0.043(3) -0.002(2) 0.020(3) -0.002(3) C43 0.121(5) 0.071(4) 0.055(4) 0.011(3) 0.031(4) 0.020(4) C44 0.085(4) 0.068(4) 0.060(3) -0.009(3) 0.011(3) -0.005(4) C45 0.100(5) 0.060(4) 0.053(3) -0.004(3) 0.019(3) 0.012(4) C46 0.080(4) 0.053(4) 0.049(3) 0.002(3) 0.006(3) 0.000(3) C52 0.065(4) 0.065(4) 0.061(4) 0.010(3) 0.007(3) 0.001(3) C53 0.065(4) 0.059(4) 0.094(4) 0.004(3) 0.036(4) 0.008(3) C54 0.129(6) 0.061(4) 0.097(5) -0.014(4) 0.066(4) 0.003(5) C55 0.078(4) 0.049(3) 0.073(4) -0.006(3) 0.037(3) 0.005(3) C56 0.059(4) 0.060(4) 0.064(4) -0.015(3) 0.014(3) -0.011(3) C62 0.064(4) 0.051(3) 0.047(3) -0.002(3) 0.006(3) -0.028(3) C63 0.074(4) 0.082(5) 0.055(3) -0.007(3) 0.001(3) 0.000(4) C64 0.091(5) 0.089(5) 0.094(5) -0.037(4) 0.032(4) -0.044(4) C65 0.099(5) 0.070(4) 0.062(4) -0.016(3) 0.015(3) -0.021(4) C66 0.079(4) 0.053(4) 0.042(3) -0.006(3) 0.016(3) -0.004(3) C121 0.074(4) 0.066(4) 0.068(4) 0.012(3) 0.015(3) 0.020(3) C122 0.052(3) 0.076(4) 0.067(3) 0.013(3) 0.001(3) 0.004(3) C161 0.076(4) 0.096(5) 0.069(3) 0.007(3) 0.031(3) 0.024(4) C162 0.077(4) 0.143(6) 0.043(3) 0.009(3) 0.021(3) 0.013(4) C221 0.091(4) 0.038(3) 0.078(4) -0.006(3) 0.027(3) -0.009(3) C222 0.056(3) 0.070(4) 0.051(3) 0.001(3) 0.009(3) -0.001(3) C261 0.079(4) 0.067(4) 0.074(4) -0.023(3) 0.016(3) 0.006(3) C262 0.053(3) 0.063(4) 0.061(3) -0.011(3) 0.022(3) 0.001(3) C321 0.084(4) 0.061(4) 0.073(4) -0.011(3) 0.036(3) -0.022(3) C322 0.095(5) 0.061(4) 0.087(4) -0.019(3) 0.015(3) -0.009(4) C361 0.068(4) 0.058(3) 0.054(3) -0.001(3) 0.018(3) -0.016(3) C362 0.070(4) 0.096(5) 0.060(3) -0.009(3) 0.021(3) 0.007(4) C421 0.063(4) 0.055(3) 0.070(4) 0.007(3) 0.022(3) 0.001(3) C422 0.112(5) 0.054(4) 0.073(4) 0.012(3) 0.028(3) 0.004(4) C461 0.068(4) 0.067(4) 0.066(4) -0.001(3) -0.007(3) -0.001(3) C462 0.078(4) 0.059(4) 0.081(4) 0.017(3) 0.008(3) 0.020(3) C521 0.063(4) 0.064(4) 0.098(4) 0.026(3) 0.005(3) 0.003(3) C522 0.049(4) 0.063(4) 0.083(4) 0.005(3) 0.004(3) -0.010(3) C561 0.064(4) 0.063(4) 0.071(4) -0.001(3) 0.021(3) 0.001(3) C562 0.057(4) 0.066(4) 0.071(4) 0.001(3) 0.013(3) -0.011(3) C621 0.072(4) 0.076(4) 0.051(3) 0.007(3) 0.013(3) 0.000(3) C622 0.079(4) 0.088(4) 0.057(4) 0.000(3) -0.004(3) -0.024(4) C661 0.080(4) 0.061(4) 0.080(4) 0.002(3) 0.026(4) 0.021(3) C662 0.092(4) 0.080(4) 0.051(3) -0.016(3) 0.034(3) -0.001(3) _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 N11 2.033(4) . ? Mg1 N61 2.069(4) 1_455 ? Mg1 C1A 2.161(4) . ? Mg1 K3 3.6392(18) 1_455 ? Mg1 K1 3.6527(18) . ? Mg2 N31 2.045(4) . ? Mg2 N21 2.102(4) . ? Mg2 C2A 2.169(5) . ? Mg2 K1 3.6414(16) . ? Mg2 K2 3.6416(19) . ? Mg3 N51 2.043(4) . ? Mg3 N41 2.098(4) . ? Mg3 C3A 2.172(4) . ? Mg3 K2 3.6404(18) . ? Mg3 K3 3.6560(18) . ? K1 N21 2.939(4) . ? K1 N11 3.006(4) . ? K1 C2A 3.142(5) . ? K1 C1A 3.321(5) . ? K1 C2B 3.323(5) . ? K1 C26 3.498(5) . ? K1 C25 3.531(6) . ? K2 N41 2.943(4) . ? K2 N31 2.968(4) . ? K2 C3A 3.145(5) . ? K2 C2A 3.287(5) . ? K2 C3B 3.330(5) . ? K2 C44 3.494(6) . ? K2 C42 3.507(5) . ? K3 N61 2.956(4) . ? K3 N51 2.985(4) . ? K3 C1A 3.129(5) 1_655 ? K3 C3A 3.295(5) . ? K3 C1B 3.301(5) 1_655 ? K3 C62 3.490(5) . ? K3 C63 3.539(5) . ? K3 Mg1 3.6392(18) 1_655 ? N11 C16 1.488(6) . ? N11 C12 1.493(6) . ? N21 C26 1.452(5) . ? N21 C22 1.464(6) . ? N31 C36 1.483(6) . ? N31 C32 1.507(6) . ? N41 C46 1.439(5) . ? N41 C42 1.474(5) . ? N51 C56 1.466(6) . ? N51 C52 1.531(6) . ? N61 C66 1.457(6) . ? N61 C62 1.493(6) . ? N61 Mg1 2.069(4) 1_655 ? C1A C1B 1.539(6) . ? C1A K3 3.129(5) 1_455 ? C1A H1AA 0.9900 . ? C1A H1AB 0.9900 . ? C1B C1C 1.530(6) . ? C1B K3 3.301(5) 1_455 ? C1B H1BA 0.9900 . ? C1B H1BB 0.9900 . ? C1C C1D 1.527(6) . ? C1C H1CA 0.9900 . ? C1C H1CB 0.9900 . ? C1D H1DA 0.9800 . ? C1D H1DB 0.9800 . ? C1D H1DC 0.9800 . ? C2A C2B 1.540(6) . ? C2A H2AA 0.9900 . ? C2A H2AB 0.9900 . ? C2B C2C 1.507(6) . ? C2B H2BA 0.9900 . ? C2B H2BB 0.9900 . ? C2C C2D 1.518(6) . ? C2C H2CA 0.9900 . ? C2C H2CB 0.9900 . ? C2D H2DA 0.9800 . ? C2D H2DB 0.9800 . ? C2D H2DC 0.9800 . ? C3A C3B 1.519(6) . ? C3A H3AA 0.9900 . ? C3A H3AB 0.9900 . ? C3B C3C 1.533(6) . ? C3B H3BA 0.9900 . ? C3B H3BB 0.9900 . ? C3C C3D 1.481(7) . ? C3C H3CA 0.9900 . ? C3C H3CB 0.9900 . ? C3D H3DA 0.9800 . ? C3D H3DB 0.9800 . ? C3D H3DC 0.9800 . ? C12 C122 1.506(6) . ? C12 C13 1.511(7) . ? C12 C121 1.526(6) . ? C13 C14 1.489(6) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 C15 1.547(7) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 C16 1.551(7) . ? C15 H15A 0.9900 . ? C15 H15B 0.9900 . ? C16 C162 1.576(6) . ? C16 C161 1.593(7) . ? C22 C222 1.502(6) . ? C22 C23 1.513(6) . ? C22 C221 1.608(6) . ? C23 C24 1.532(7) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C24 C25 1.473(7) . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 C26 1.555(6) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C26 C262 1.513(6) . ? C26 C261 1.555(6) . ? C32 C33 1.510(6) . ? C32 C322 1.539(6) . ? C32 C321 1.580(7) . ? C33 C34 1.543(7) . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? C34 C35 1.531(6) . ? C34 H34A 0.9900 . ? C34 H34B 0.9900 . ? C35 C36 1.503(6) . ? C35 H35A 0.9900 . ? C35 H35B 0.9900 . ? C36 C362 1.532(6) . ? C36 C361 1.548(6) . ? C42 C44 1.495(6) . ? C42 C422 1.529(6) . ? C42 C421 1.538(6) . ? C43 C44 1.495(6) . ? C43 C45 1.549(7) . ? C43 H43A 0.9900 . ? C43 H43B 0.9900 . ? C44 H44A 0.9900 . ? C44 H44B 0.9900 . ? C45 C46 1.492(6) . ? C45 H45A 0.9900 . ? C45 H45B 0.9900 . ? C46 C461 1.519(7) . ? C46 C462 1.595(6) . ? C52 C53 1.505(7) . ? C52 C521 1.574(6) . ? C52 C522 1.591(7) . ? C53 C54 1.555(7) . ? C53 H53A 0.9900 . ? C53 H53B 0.9900 . ? C54 C55 1.500(7) . ? C54 H54A 0.9900 . ? C54 H54B 0.9900 . ? C55 C56 1.482(6) . ? C55 H55A 0.9900 . ? C55 H55B 0.9900 . ? C56 C562 1.544(7) . ? C56 C561 1.555(6) . ? C62 C621 1.522(6) . ? C62 C63 1.538(6) . ? C62 C622 1.551(6) . ? C63 C64 1.503(7) . ? C63 H63A 0.9900 . ? C63 H63B 0.9900 . ? C64 C65 1.553(7) . ? C64 H64A 0.9900 . ? C64 H64B 0.9900 . ? C65 C66 1.532(6) . ? C65 H65A 0.9900 . ? C65 H65B 0.9900 . ? C66 C661 1.507(6) . ? C66 C662 1.554(6) . ? C121 H12A 0.9800 . ? C121 H12B 0.9800 . ? C121 H12C 0.9800 . ? C122 H12D 0.9800 . ? C122 H12E 0.9800 . ? C122 H12F 0.9800 . ? C161 H16A 0.9800 . ? C161 H16B 0.9800 . ? C161 H16C 0.9800 . ? C162 H16D 0.9800 . ? C162 H16E 0.9800 . ? C162 H16F 0.9800 . ? C221 H22A 0.9800 . ? C221 H22B 0.9800 . ? C221 H22C 0.9800 . ? C222 H22D 0.9800 . ? C222 H22E 0.9800 . ? C222 H22F 0.9800 . ? C261 H26A 0.9800 . ? C261 H26B 0.9800 . ? C261 H26C 0.9800 . ? C262 H26D 0.9800 . ? C262 H26E 0.9800 . ? C262 H26F 0.9800 . ? C321 H32A 0.9800 . ? C321 H32B 0.9800 . ? C321 H32C 0.9800 . ? C322 H32D 0.9800 . ? C322 H32E 0.9800 . ? C322 H32F 0.9800 . ? C361 H36A 0.9800 . ? C361 H36B 0.9800 . ? C361 H36C 0.9800 . ? C362 H36D 0.9800 . ? C362 H36E 0.9800 . ? C362 H36F 0.9800 . ? C421 H42A 0.9800 . ? C421 H42B 0.9800 . ? C421 H42C 0.9800 . ? C422 H42D 0.9800 . ? C422 H42E 0.9800 . ? C422 H42F 0.9800 . ? C461 H46A 0.9800 . ? C461 H46B 0.9800 . ? C461 H46C 0.9800 . ? C462 H46D 0.9800 . ? C462 H46E 0.9800 . ? C462 H46F 0.9800 . ? C521 H52A 0.9800 . ? C521 H52B 0.9800 . ? C521 H52C 0.9800 . ? C522 H52D 0.9800 . ? C522 H52E 0.9800 . ? C522 H52F 0.9800 . ? C561 H56A 0.9800 . ? C561 H56B 0.9800 . ? C561 H56C 0.9800 . ? C562 H56D 0.9800 . ? C562 H56E 0.9800 . ? C562 H56F 0.9800 . ? C621 H62A 0.9800 . ? C621 H62B 0.9800 . ? C621 H62C 0.9800 . ? C622 H62G 0.9800 . ? C622 H62H 0.9800 . ? C622 H62I 0.9800 . ? C661 H62D 0.9800 . ? C661 H62E 0.9800 . ? C661 H62F 0.9800 . ? C662 H66A 0.9800 . ? C662 H66B 0.9800 . ? C662 H66C 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N11 Mg1 N61 132.76(16) . 1_455 ? N11 Mg1 C1A 114.90(18) . . ? N61 Mg1 C1A 112.17(17) 1_455 . ? N11 Mg1 K3 165.24(13) . 1_455 ? N61 Mg1 K3 54.29(10) 1_455 1_455 ? C1A Mg1 K3 58.91(13) . 1_455 ? N11 Mg1 K1 55.36(11) . . ? N61 Mg1 K1 163.33(13) 1_455 . ? C1A Mg1 K1 63.75(13) . . ? K3 Mg1 K1 122.30(4) 1_455 . ? N31 Mg2 N21 134.44(17) . . ? N31 Mg2 C2A 113.45(18) . . ? N21 Mg2 C2A 111.97(17) . . ? N31 Mg2 K1 165.14(13) . . ? N21 Mg2 K1 53.80(10) . . ? C2A Mg2 K1 59.18(13) . . ? N31 Mg2 K2 54.57(11) . . ? N21 Mg2 K2 162.94(13) . . ? C2A Mg2 K2 63.03(13) . . ? K1 Mg2 K2 121.82(5) . . ? N51 Mg3 N41 133.88(17) . . ? N51 Mg3 C3A 113.74(17) . . ? N41 Mg3 C3A 112.23(17) . . ? N51 Mg3 K2 165.37(13) . . ? N41 Mg3 K2 53.94(11) . . ? C3A Mg3 K2 59.27(13) . . ? N51 Mg3 K3 54.70(12) . . ? N41 Mg3 K3 163.69(12) . . ? C3A Mg3 K3 62.94(14) . . ? K2 Mg3 K3 121.88(5) . . ? N21 K1 N11 150.25(11) . . ? N21 K1 C2A 71.13(11) . . ? N11 K1 C2A 138.22(12) . . ? N21 K1 C1A 127.55(11) . . ? N11 K1 C1A 67.75(10) . . ? C2A K1 C1A 90.58(11) . . ? N21 K1 C2B 85.92(11) . . ? N11 K1 C2B 118.88(12) . . ? C2A K1 C2B 27.38(10) . . ? C1A K1 C2B 99.74(12) . . ? N21 K1 C26 24.13(10) . . ? N11 K1 C26 134.23(11) . . ? C2A K1 C26 86.09(11) . . ? C1A K1 C26 110.46(12) . . ? C2B K1 C26 106.65(11) . . ? N21 K1 C25 43.55(11) . . ? N11 K1 C25 109.62(11) . . ? C2A K1 C25 111.50(11) . . ? C1A K1 C25 111.23(13) . . ? C2B K1 C25 129.47(12) . . ? C26 K1 C25 25.55(10) . . ? N21 K1 Mg2 35.25(7) . . ? N11 K1 Mg2 174.50(9) . . ? C2A K1 Mg2 36.36(8) . . ? C1A K1 Mg2 108.95(7) . . ? C2B K1 Mg2 56.66(8) . . ? C26 K1 Mg2 50.66(8) . . ? C25 K1 Mg2 75.55(9) . . ? N21 K1 Mg1 160.24(9) . . ? N11 K1 Mg1 33.82(8) . . ? C2A K1 Mg1 112.03(9) . . ? C1A K1 Mg1 35.71(7) . . ? C2B K1 Mg1 105.47(9) . . ? C26 K1 Mg1 137.04(9) . . ? C25 K1 Mg1 123.13(9) . . ? Mg2 K1 Mg1 141.76(4) . . ? N41 K2 N31 149.85(10) . . ? N41 K2 C3A 71.13(10) . . ? N31 K2 C3A 138.46(11) . . ? N41 K2 C2A 127.06(11) . . ? N31 K2 C2A 68.36(10) . . ? C3A K2 C2A 91.47(12) . . ? N41 K2 C3B 86.30(11) . . ? N31 K2 C3B 118.69(12) . . ? C3A K2 C3B 26.94(10) . . ? C2A K2 C3B 100.08(11) . . ? N41 K2 C44 43.42(11) . . ? N31 K2 C44 110.30(12) . . ? C3A K2 C44 110.45(11) . . ? C2A K2 C44 108.26(12) . . ? C3B K2 C44 129.64(12) . . ? N41 K2 C42 24.47(10) . . ? N31 K2 C42 134.35(12) . . ? C3A K2 C42 85.82(11) . . ? C2A K2 C42 108.94(11) . . ? C3B K2 C42 106.78(11) . . ? C44 K2 C42 24.66(10) . . ? N41 K2 Mg3 35.19(7) . . ? N31 K2 Mg3 174.88(9) . . ? C3A K2 Mg3 36.42(8) . . ? C2A K2 Mg3 109.33(8) . . ? C3B K2 Mg3 56.73(8) . . ? C44 K2 Mg3 74.69(9) . . ? C42 K2 Mg3 50.48(8) . . ? N41 K2 Mg2 160.01(9) . . ? N31 K2 Mg2 34.15(7) . . ? C3A K2 Mg2 112.60(9) . . ? C2A K2 Mg2 36.03(8) . . ? C3B K2 Mg2 105.47(8) . . ? C44 K2 Mg2 122.01(10) . . ? C42 K2 Mg2 136.24(9) . . ? Mg3 K2 Mg2 142.30(4) . . ? N61 K3 N51 150.05(11) . . ? N61 K3 C1A 70.41(10) . 1_655 ? N51 K3 C1A 139.03(11) . 1_655 ? N61 K3 C3A 127.50(11) . . ? N51 K3 C3A 68.20(10) . . ? C1A K3 C3A 91.20(12) 1_655 . ? N61 K3 C1B 85.52(11) . 1_655 ? N51 K3 C1B 119.13(11) . 1_655 ? C1A K3 C1B 27.54(11) 1_655 1_655 ? C3A K3 C1B 100.21(12) . 1_655 ? N61 K3 C62 25.07(10) . . ? N51 K3 C62 133.74(12) . . ? C1A K3 C62 85.79(11) 1_655 . ? C3A K3 C62 109.43(12) . . ? C1B K3 C62 106.90(11) 1_655 . ? N61 K3 C63 44.15(11) . . ? N51 K3 C63 109.34(12) . . ? C1A K3 C63 110.95(12) 1_655 . ? C3A K3 C63 109.87(13) . . ? C1B K3 C63 129.67(12) 1_655 . ? C62 K3 C63 25.28(10) . . ? N61 K3 Mg1 34.63(8) . 1_655 ? N51 K3 Mg1 175.27(9) . 1_655 ? C1A K3 Mg1 36.26(7) 1_655 1_655 ? C3A K3 Mg1 109.37(8) . 1_655 ? C1B K3 Mg1 56.80(8) 1_655 1_655 ? C62 K3 Mg1 50.61(8) . 1_655 ? C63 K3 Mg1 75.22(10) . 1_655 ? N61 K3 Mg3 160.28(9) . . ? N51 K3 Mg3 33.95(8) . . ? C1A K3 Mg3 113.02(8) 1_655 . ? C3A K3 Mg3 35.94(7) . . ? C1B K3 Mg3 106.13(8) 1_655 . ? C62 K3 Mg3 136.02(10) . . ? C63 K3 Mg3 122.04(10) . . ? Mg1 K3 Mg3 142.58(5) 1_655 . ? C16 N11 C12 113.0(4) . . ? C16 N11 Mg1 121.1(3) . . ? C12 N11 Mg1 121.3(3) . . ? C16 N11 K1 99.0(3) . . ? C12 N11 K1 101.9(3) . . ? Mg1 N11 K1 90.82(13) . . ? C26 N21 C22 118.4(4) . . ? C26 N21 Mg2 117.5(3) . . ? C22 N21 Mg2 118.6(3) . . ? C26 N21 K1 100.0(2) . . ? C22 N21 K1 102.3(3) . . ? Mg2 N21 K1 90.94(13) . . ? C36 N31 C32 113.9(4) . . ? C36 N31 Mg2 119.3(3) . . ? C32 N31 Mg2 120.6(3) . . ? C36 N31 K2 104.4(3) . . ? C32 N31 K2 99.8(3) . . ? Mg2 N31 K2 91.29(14) . . ? C46 N41 C42 117.2(4) . . ? C46 N41 Mg3 121.3(3) . . ? C42 N41 Mg3 116.2(3) . . ? C46 N41 K2 102.4(3) . . ? C42 N41 K2 99.7(2) . . ? Mg3 N41 K2 90.88(12) . . ? C56 N51 C52 112.0(4) . . ? C56 N51 Mg3 122.0(3) . . ? C52 N51 Mg3 120.9(3) . . ? C56 N51 K3 102.1(3) . . ? C52 N51 K3 99.5(3) . . ? Mg3 N51 K3 91.35(14) . . ? C66 N61 C62 117.3(4) . . ? C66 N61 Mg1 120.6(3) . 1_655 ? C62 N61 Mg1 116.9(3) . 1_655 ? C66 N61 K3 103.7(3) . . ? C62 N61 K3 97.9(3) . . ? Mg1 N61 K3 91.07(12) 1_655 . ? C1B C1A Mg1 126.3(3) . . ? C1B C1A K3 82.4(3) . 1_455 ? Mg1 C1A K3 84.83(14) . 1_455 ? C1B C1A K1 100.9(3) . . ? Mg1 C1A K1 80.54(14) . . ? K3 C1A K1 163.90(14) 1_455 . ? C1B C1A H1AA 105.7 . . ? Mg1 C1A H1AA 105.7 . . ? K3 C1A H1AA 157.3 1_455 . ? K1 C1A H1AA 36.9 . . ? C1B C1A H1AB 105.7 . . ? Mg1 C1A H1AB 105.7 . . ? K3 C1A H1AB 51.2 1_455 . ? K1 C1A H1AB 140.1 . . ? H1AA C1A H1AB 106.2 . . ? C1C C1B C1A 116.0(4) . . ? C1C C1B K3 111.3(3) . 1_455 ? C1A C1B K3 70.0(2) . 1_455 ? C1C C1B H1BA 108.3 . . ? C1A C1B H1BA 108.3 . . ? K3 C1B H1BA 41.9 1_455 . ? C1C C1B H1BB 108.3 . . ? C1A C1B H1BB 108.3 . . ? K3 C1B H1BB 136.1 1_455 . ? H1BA C1B H1BB 107.4 . . ? C1D C1C C1B 114.3(4) . . ? C1D C1C H1CA 108.7 . . ? C1B C1C H1CA 108.7 . . ? C1D C1C H1CB 108.7 . . ? C1B C1C H1CB 108.7 . . ? H1CA C1C H1CB 107.6 . . ? C1C C1D H1DA 109.5 . . ? C1C C1D H1DB 109.5 . . ? H1DA C1D H1DB 109.5 . . ? C1C C1D H1DC 109.5 . . ? H1DA C1D H1DC 109.5 . . ? H1DB C1D H1DC 109.5 . . ? C2B C2A Mg2 126.0(3) . . ? C2B C2A K1 82.9(3) . . ? Mg2 C2A K1 84.45(14) . . ? C2B C2A K2 100.1(3) . . ? Mg2 C2A K2 80.93(14) . . ? K1 C2A K2 163.77(15) . . ? C2B C2A H2AA 105.8 . . ? Mg2 C2A H2AA 105.8 . . ? K1 C2A H2AA 157.2 . . ? K2 C2A H2AA 37.2 . . ? C2B C2A H2AB 105.8 . . ? Mg2 C2A H2AB 105.8 . . ? K1 C2A H2AB 51.0 . . ? K2 C2A H2AB 140.7 . . ? H2AA C2A H2AB 106.2 . . ? C2C C2B C2A 116.6(4) . . ? C2C C2B K1 110.4(3) . . ? C2A C2B K1 69.8(2) . . ? C2C C2B H2BA 108.2 . . ? C2A C2B H2BA 108.2 . . ? K1 C2B H2BA 42.5 . . ? C2C C2B H2BB 108.2 . . ? C2A C2B H2BB 108.2 . . ? K1 C2B H2BB 137.2 . . ? H2BA C2B H2BB 107.3 . . ? C2B C2C C2D 116.6(4) . . ? C2B C2C H2CA 108.1 . . ? C2D C2C H2CA 108.1 . . ? C2B C2C H2CB 108.1 . . ? C2D C2C H2CB 108.1 . . ? H2CA C2C H2CB 107.3 . . ? C2C C2D H2DA 109.5 . . ? C2C C2D H2DB 109.5 . . ? H2DA C2D H2DB 109.5 . . ? C2C C2D H2DC 109.5 . . ? H2DA C2D H2DC 109.5 . . ? H2DB C2D H2DC 109.5 . . ? C3B C3A Mg3 127.5(3) . . ? C3B C3A K2 83.3(3) . . ? Mg3 C3A K2 84.31(14) . . ? C3B C3A K3 100.4(3) . . ? Mg3 C3A K3 81.12(15) . . ? K2 C3A K3 164.05(15) . . ? C3B C3A H3AA 105.4 . . ? Mg3 C3A H3AA 105.4 . . ? K2 C3A H3AA 157.1 . . ? K3 C3A H3AA 36.6 . . ? C3B C3A H3AB 105.4 . . ? Mg3 C3A H3AB 105.4 . . ? K2 C3A H3AB 51.1 . . ? K3 C3A H3AB 140.0 . . ? H3AA C3A H3AB 106.0 . . ? C3A C3B C3C 117.2(4) . . ? C3A C3B K2 69.7(3) . . ? C3C C3B K2 110.6(3) . . ? C3A C3B H3BA 108.0 . . ? C3C C3B H3BA 108.0 . . ? K2 C3B H3BA 137.1 . . ? C3A C3B H3BB 108.0 . . ? C3C C3B H3BB 108.0 . . ? K2 C3B H3BB 42.5 . . ? H3BA C3B H3BB 107.2 . . ? C3D C3C C3B 116.0(4) . . ? C3D C3C H3CA 108.3 . . ? C3B C3C H3CA 108.3 . . ? C3D C3C H3CB 108.3 . . ? C3B C3C H3CB 108.3 . . ? H3CA C3C H3CB 107.4 . . ? C3C C3D H3DA 109.5 . . ? C3C C3D H3DB 109.5 . . ? H3DA C3D H3DB 109.5 . . ? C3C C3D H3DC 109.5 . . ? H3DA C3D H3DC 109.5 . . ? H3DB C3D H3DC 109.5 . . ? N11 C12 C122 113.7(4) . . ? N11 C12 C13 111.4(4) . . ? C122 C12 C13 109.7(4) . . ? N11 C12 C121 104.8(4) . . ? C122 C12 C121 108.0(4) . . ? C13 C12 C121 108.8(4) . . ? C14 C13 C12 114.1(5) . . ? C14 C13 H13A 108.7 . . ? C12 C13 H13A 108.7 . . ? C14 C13 H13B 108.7 . . ? C12 C13 H13B 108.7 . . ? H13A C13 H13B 107.6 . . ? C13 C14 C15 110.7(4) . . ? C13 C14 H14A 109.5 . . ? C15 C14 H14A 109.5 . . ? C13 C14 H14B 109.5 . . ? C15 C14 H14B 109.5 . . ? H14A C14 H14B 108.1 . . ? C14 C15 C16 108.9(4) . . ? C14 C15 H15A 109.9 . . ? C16 C15 H15A 109.9 . . ? C14 C15 H15B 109.9 . . ? C16 C15 H15B 109.9 . . ? H15A C15 H15B 108.3 . . ? N11 C16 C15 113.7(4) . . ? N11 C16 C162 114.6(4) . . ? C15 C16 C162 111.1(4) . . ? N11 C16 C161 105.9(4) . . ? C15 C16 C161 104.9(4) . . ? C162 C16 C161 105.7(4) . . ? N21 C22 C222 109.8(4) . . ? N21 C22 C23 110.7(4) . . ? C222 C22 C23 109.7(4) . . ? N21 C22 C221 114.6(4) . . ? C222 C22 C221 104.6(4) . . ? C23 C22 C221 107.3(4) . . ? C22 C23 C24 114.4(4) . . ? C22 C23 H23A 108.7 . . ? C24 C23 H23A 108.7 . . ? C22 C23 H23B 108.7 . . ? C24 C23 H23B 108.7 . . ? H23A C23 H23B 107.6 . . ? C25 C24 C23 110.7(4) . . ? C25 C24 H24A 109.5 . . ? C23 C24 H24A 109.5 . . ? C25 C24 H24B 109.5 . . ? C23 C24 H24B 109.5 . . ? H24A C24 H24B 108.1 . . ? C24 C25 C26 113.9(4) . . ? C24 C25 K1 102.4(3) . . ? C26 C25 K1 76.0(3) . . ? C24 C25 H25A 108.8 . . ? C26 C25 H25A 108.8 . . ? K1 C25 H25A 40.4 . . ? C24 C25 H25B 108.8 . . ? C26 C25 H25B 108.8 . . ? K1 C25 H25B 142.3 . . ? H25A C25 H25B 107.7 . . ? N21 C26 C262 108.2(4) . . ? N21 C26 C25 109.9(4) . . ? C262 C26 C25 108.3(4) . . ? N21 C26 C261 116.2(4) . . ? C262 C26 C261 106.0(4) . . ? C25 C26 C261 107.9(4) . . ? N21 C26 K1 55.8(2) . . ? C262 C26 K1 76.3(2) . . ? C25 C26 K1 78.4(3) . . ? C261 C26 K1 171.7(3) . . ? N31 C32 C33 112.1(4) . . ? N31 C32 C322 117.3(5) . . ? C33 C32 C322 109.0(4) . . ? N31 C32 C321 105.6(4) . . ? C33 C32 C321 105.5(4) . . ? C322 C32 C321 106.6(4) . . ? C32 C33 C34 111.2(4) . . ? C32 C33 H33A 109.4 . . ? C34 C33 H33A 109.4 . . ? C32 C33 H33B 109.4 . . ? C34 C33 H33B 109.4 . . ? H33A C33 H33B 108.0 . . ? C35 C34 C33 110.8(4) . . ? C35 C34 H34A 109.5 . . ? C33 C34 H34A 109.5 . . ? C35 C34 H34B 109.5 . . ? C33 C34 H34B 109.5 . . ? H34A C34 H34B 108.1 . . ? C36 C35 C34 114.4(4) . . ? C36 C35 H35A 108.7 . . ? C34 C35 H35A 108.7 . . ? C36 C35 H35B 108.7 . . ? C34 C35 H35B 108.7 . . ? H35A C35 H35B 107.6 . . ? N31 C36 C35 111.3(4) . . ? N31 C36 C362 115.5(4) . . ? C35 C36 C362 108.0(4) . . ? N31 C36 C361 106.3(4) . . ? C35 C36 C361 107.3(4) . . ? C362 C36 C361 108.1(4) . . ? N41 C42 C44 110.2(4) . . ? N41 C42 C422 116.2(4) . . ? C44 C42 C422 109.2(4) . . ? N41 C42 C421 107.6(4) . . ? C44 C42 C421 106.5(4) . . ? C422 C42 C421 106.7(4) . . ? N41 C42 K2 55.8(2) . . ? C44 C42 K2 77.2(3) . . ? C422 C42 K2 171.7(4) . . ? C421 C42 K2 75.7(2) . . ? C44 C43 C45 110.1(4) . . ? C44 C43 H43A 109.6 . . ? C45 C43 H43A 109.6 . . ? C44 C43 H43B 109.6 . . ? C45 C43 H43B 109.6 . . ? H43A C43 H43B 108.2 . . ? C42 C44 C43 114.1(4) . . ? C42 C44 K2 78.2(3) . . ? C43 C44 K2 102.1(3) . . ? C42 C44 H44A 108.7 . . ? C43 C44 H44A 108.7 . . ? K2 C44 H44A 141.2 . . ? C42 C44 H44B 108.7 . . ? C43 C44 H44B 108.7 . . ? K2 C44 H44B 38.3 . . ? H44A C44 H44B 107.6 . . ? C46 C45 C43 113.9(4) . . ? C46 C45 H45A 108.8 . . ? C43 C45 H45A 108.8 . . ? C46 C45 H45B 108.8 . . ? C43 C45 H45B 108.8 . . ? H45A C45 H45B 107.7 . . ? N41 C46 C45 112.2(4) . . ? N41 C46 C461 108.2(4) . . ? C45 C46 C461 109.1(4) . . ? N41 C46 C462 115.4(4) . . ? C45 C46 C462 106.7(4) . . ? C461 C46 C462 104.9(4) . . ? C53 C52 N51 112.5(4) . . ? C53 C52 C521 113.7(5) . . ? N51 C52 C521 113.4(4) . . ? C53 C52 C522 107.7(4) . . ? N51 C52 C522 103.7(4) . . ? C521 C52 C522 104.8(4) . . ? C52 C53 C54 110.3(4) . . ? C52 C53 H53A 109.6 . . ? C54 C53 H53A 109.6 . . ? C52 C53 H53B 109.6 . . ? C54 C53 H53B 109.6 . . ? H53A C53 H53B 108.1 . . ? C55 C54 C53 111.0(5) . . ? C55 C54 H54A 109.4 . . ? C53 C54 H54A 109.4 . . ? C55 C54 H54B 109.4 . . ? C53 C54 H54B 109.4 . . ? H54A C54 H54B 108.0 . . ? C56 C55 C54 113.5(4) . . ? C56 C55 H55A 108.9 . . ? C54 C55 H55A 108.9 . . ? C56 C55 H55B 108.9 . . ? C54 C55 H55B 108.9 . . ? H55A C55 H55B 107.7 . . ? N51 C56 C55 114.1(4) . . ? N51 C56 C562 105.4(4) . . ? C55 C56 C562 107.7(4) . . ? N51 C56 C561 115.2(4) . . ? C55 C56 C561 107.7(4) . . ? C562 C56 C561 106.1(4) . . ? N61 C62 C621 109.3(4) . . ? N61 C62 C63 111.1(4) . . ? C621 C62 C63 107.5(4) . . ? N61 C62 C622 113.4(4) . . ? C621 C62 C622 107.0(4) . . ? C63 C62 C622 108.3(4) . . ? N61 C62 K3 57.0(2) . . ? C621 C62 K3 76.0(2) . . ? C63 C62 K3 79.1(3) . . ? C622 C62 K3 170.1(3) . . ? C64 C63 C62 112.2(5) . . ? C64 C63 K3 102.7(3) . . ? C62 C63 K3 75.6(3) . . ? C64 C63 H63A 109.2 . . ? C62 C63 H63A 109.2 . . ? K3 C63 H63A 40.6 . . ? C64 C63 H63B 109.2 . . ? C62 C63 H63B 109.2 . . ? K3 C63 H63B 142.3 . . ? H63A C63 H63B 107.9 . . ? C63 C64 C65 111.8(4) . . ? C63 C64 H64A 109.3 . . ? C65 C64 H64A 109.3 . . ? C63 C64 H64B 109.3 . . ? C65 C64 H64B 109.3 . . ? H64A C64 H64B 107.9 . . ? C66 C65 C64 110.7(5) . . ? C66 C65 H65A 109.5 . . ? C64 C65 H65A 109.5 . . ? C66 C65 H65B 109.5 . . ? C64 C65 H65B 109.5 . . ? H65A C65 H65B 108.1 . . ? N61 C66 C661 106.9(4) . . ? N61 C66 C65 112.0(4) . . ? C661 C66 C65 107.4(4) . . ? N61 C66 C662 114.7(4) . . ? C661 C66 C662 108.2(4) . . ? C65 C66 C662 107.3(4) . . ? C12 C121 H12A 109.5 . . ? C12 C121 H12B 109.5 . . ? H12A C121 H12B 109.5 . . ? C12 C121 H12C 109.5 . . ? H12A C121 H12C 109.5 . . ? H12B C121 H12C 109.5 . . ? C12 C122 H12D 109.5 . . ? C12 C122 H12E 109.5 . . ? H12D C122 H12E 109.5 . . ? C12 C122 H12F 109.5 . . ? H12D C122 H12F 109.5 . . ? H12E C122 H12F 109.5 . . ? C16 C161 H16A 109.5 . . ? C16 C161 H16B 109.5 . . ? H16A C161 H16B 109.5 . . ? C16 C161 H16C 109.5 . . ? H16A C161 H16C 109.5 . . ? H16B C161 H16C 109.5 . . ? C16 C162 H16D 109.5 . . ? C16 C162 H16E 109.5 . . ? H16D C162 H16E 109.5 . . ? C16 C162 H16F 109.5 . . ? H16D C162 H16F 109.5 . . ? H16E C162 H16F 109.5 . . ? C22 C221 H22A 109.5 . . ? C22 C221 H22B 109.5 . . ? H22A C221 H22B 109.5 . . ? C22 C221 H22C 109.5 . . ? H22A C221 H22C 109.5 . . ? H22B C221 H22C 109.5 . . ? C22 C222 H22D 109.5 . . ? C22 C222 H22E 109.5 . . ? H22D C222 H22E 109.5 . . ? C22 C222 H22F 109.5 . . ? H22D C222 H22F 109.5 . . ? H22E C222 H22F 109.5 . . ? C26 C261 H26A 109.5 . . ? C26 C261 H26B 109.5 . . ? H26A C261 H26B 109.5 . . ? C26 C261 H26C 109.5 . . ? H26A C261 H26C 109.5 . . ? H26B C261 H26C 109.5 . . ? C26 C262 H26D 109.5 . . ? C26 C262 H26E 109.5 . . ? H26D C262 H26E 109.5 . . ? C26 C262 H26F 109.5 . . ? H26D C262 H26F 109.5 . . ? H26E C262 H26F 109.5 . . ? C32 C321 H32A 109.5 . . ? C32 C321 H32B 109.5 . . ? H32A C321 H32B 109.5 . . ? C32 C321 H32C 109.5 . . ? H32A C321 H32C 109.5 . . ? H32B C321 H32C 109.5 . . ? C32 C322 H32D 109.5 . . ? C32 C322 H32E 109.5 . . ? H32D C322 H32E 109.5 . . ? C32 C322 H32F 109.5 . . ? H32D C322 H32F 109.5 . . ? H32E C322 H32F 109.5 . . ? C36 C361 H36A 109.5 . . ? C36 C361 H36B 109.5 . . ? H36A C361 H36B 109.5 . . ? C36 C361 H36C 109.5 . . ? H36A C361 H36C 109.5 . . ? H36B C361 H36C 109.5 . . ? C36 C362 H36D 109.5 . . ? C36 C362 H36E 109.5 . . ? H36D C362 H36E 109.5 . . ? C36 C362 H36F 109.5 . . ? H36D C362 H36F 109.5 . . ? H36E C362 H36F 109.5 . . ? C42 C421 H42A 109.5 . . ? C42 C421 H42B 109.5 . . ? H42A C421 H42B 109.5 . . ? C42 C421 H42C 109.5 . . ? H42A C421 H42C 109.5 . . ? H42B C421 H42C 109.5 . . ? C42 C422 H42D 109.5 . . ? C42 C422 H42E 109.5 . . ? H42D C422 H42E 109.5 . . ? C42 C422 H42F 109.5 . . ? H42D C422 H42F 109.5 . . ? H42E C422 H42F 109.5 . . ? C46 C461 H46A 109.5 . . ? C46 C461 H46B 109.5 . . ? H46A C461 H46B 109.5 . . ? C46 C461 H46C 109.5 . . ? H46A C461 H46C 109.5 . . ? H46B C461 H46C 109.5 . . ? C46 C462 H46D 109.5 . . ? C46 C462 H46E 109.5 . . ? H46D C462 H46E 109.5 . . ? C46 C462 H46F 109.5 . . ? H46D C462 H46F 109.5 . . ? H46E C462 H46F 109.5 . . ? C52 C521 H52A 109.5 . . ? C52 C521 H52B 109.5 . . ? H52A C521 H52B 109.5 . . ? C52 C521 H52C 109.5 . . ? H52A C521 H52C 109.5 . . ? H52B C521 H52C 109.5 . . ? C52 C522 H52D 109.5 . . ? C52 C522 H52E 109.5 . . ? H52D C522 H52E 109.5 . . ? C52 C522 H52F 109.5 . . ? H52D C522 H52F 109.5 . . ? H52E C522 H52F 109.5 . . ? C56 C561 H56A 109.5 . . ? C56 C561 H56B 109.5 . . ? H56A C561 H56B 109.5 . . ? C56 C561 H56C 109.5 . . ? H56A C561 H56C 109.5 . . ? H56B C561 H56C 109.5 . . ? C56 C562 H56D 109.5 . . ? C56 C562 H56E 109.5 . . ? H56D C562 H56E 109.5 . . ? C56 C562 H56F 109.5 . . ? H56D C562 H56F 109.5 . . ? H56E C562 H56F 109.5 . . ? C62 C621 H62A 109.5 . . ? C62 C621 H62B 109.5 . . ? H62A C621 H62B 109.5 . . ? C62 C621 H62C 109.5 . . ? H62A C621 H62C 109.5 . . ? H62B C621 H62C 109.5 . . ? C62 C622 H62G 109.5 . . ? C62 C622 H62H 109.5 . . ? H62G C622 H62H 109.5 . . ? C62 C622 H62I 109.5 . . ? H62G C622 H62I 109.5 . . ? H62H C622 H62I 109.5 . . ? C66 C661 H62D 109.5 . . ? C66 C661 H62E 109.5 . . ? H62D C661 H62E 109.5 . . ? C66 C661 H62F 109.5 . . ? H62D C661 H62F 109.5 . . ? H62E C661 H62F 109.5 . . ? C66 C662 H66A 109.5 . . ? C66 C662 H66B 109.5 . . ? H66A C662 H66B 109.5 . . ? C66 C662 H66C 109.5 . . ? H66A C662 H66C 109.5 . . ? H66B C662 H66C 109.5 . . ? 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 N31 Mg2 K1 N21 128.7(5) . . . . ? C2A Mg2 K1 N21 -167.5(2) . . . . ? K2 Mg2 K1 N21 -160.07(16) . . . . ? N31 Mg2 K1 N11 -52.7(11) . . . . ? N21 Mg2 K1 N11 178.6(9) . . . . ? C2A Mg2 K1 N11 11.0(9) . . . . ? K2 Mg2 K1 N11 18.5(9) . . . . ? N31 Mg2 K1 C2A -63.8(5) . . . . ? N21 Mg2 K1 C2A 167.5(2) . . . . ? K2 Mg2 K1 C2A 7.44(14) . . . . ? N31 Mg2 K1 C1A -0.4(5) . . . . ? N21 Mg2 K1 C1A -129.11(17) . . . . ? C2A Mg2 K1 C1A 63.38(17) . . . . ? K2 Mg2 K1 C1A 70.82(10) . . . . ? N31 Mg2 K1 C2B -89.7(5) . . . . ? N21 Mg2 K1 C2B 141.56(18) . . . . ? C2A Mg2 K1 C2B -25.95(16) . . . . ? K2 Mg2 K1 C2B -18.51(10) . . . . ? N31 Mg2 K1 C26 100.9(5) . . . . ? N21 Mg2 K1 C26 -27.78(16) . . . . ? C2A Mg2 K1 C26 164.71(19) . . . . ? K2 Mg2 K1 C26 172.15(13) . . . . ? N31 Mg2 K1 C25 107.5(5) . . . . ? N21 Mg2 K1 C25 -21.23(17) . . . . ? C2A Mg2 K1 C25 171.26(18) . . . . ? K2 Mg2 K1 C25 178.70(11) . . . . ? N31 Mg2 K1 Mg1 -18.3(5) . . . . ? N21 Mg2 K1 Mg1 -147.03(15) . . . . ? C2A Mg2 K1 Mg1 45.46(16) . . . . ? K2 Mg2 K1 Mg1 52.90(9) . . . . ? N11 Mg1 K1 N21 117.3(3) . . . . ? N61 Mg1 K1 N21 -118.0(5) 1_455 . . . ? C1A Mg1 K1 N21 -38.4(3) . . . . ? K3 Mg1 K1 N21 -45.2(3) 1_455 . . . ? N61 Mg1 K1 N11 124.7(4) 1_455 . . . ? C1A Mg1 K1 N11 -155.7(2) . . . . ? K3 Mg1 K1 N11 -162.51(16) 1_455 . . . ? N11 Mg1 K1 C2A -147.29(17) . . . . ? N61 Mg1 K1 C2A -22.6(4) 1_455 . . . ? C1A Mg1 K1 C2A 57.03(17) . . . . ? K3 Mg1 K1 C2A 50.20(11) 1_455 . . . ? N11 Mg1 K1 C1A 155.7(2) . . . . ? N61 Mg1 K1 C1A -79.6(4) 1_455 . . . ? K3 Mg1 K1 C1A -6.83(14) 1_455 . . . ? N11 Mg1 K1 C2B -119.17(17) . . . . ? N61 Mg1 K1 C2B 5.6(4) 1_455 . . . ? C1A Mg1 K1 C2B 85.16(17) . . . . ? K3 Mg1 K1 C2B 78.33(10) 1_455 . . . ? N11 Mg1 K1 C26 103.65(18) . . . . ? N61 Mg1 K1 C26 -131.6(4) 1_455 . . . ? C1A Mg1 K1 C26 -52.03(19) . . . . ? K3 Mg1 K1 C26 -58.86(13) 1_455 . . . ? N11 Mg1 K1 C25 75.29(18) . . . . ? N61 Mg1 K1 C25 -160.0(4) 1_455 . . . ? C1A Mg1 K1 C25 -80.39(19) . . . . ? K3 Mg1 K1 C25 -87.22(12) 1_455 . . . ? N11 Mg1 K1 Mg2 -174.41(16) . . . . ? N61 Mg1 K1 Mg2 -49.7(4) 1_455 . . . ? C1A Mg1 K1 Mg2 29.92(17) . . . . ? K3 Mg1 K1 Mg2 23.08(10) 1_455 . . . ? N51 Mg3 K2 N41 127.2(6) . . . . ? C3A Mg3 K2 N41 -167.8(2) . . . . ? K3 Mg3 K2 N41 -160.96(15) . . . . ? N51 Mg3 K2 N31 -62.7(11) . . . . ? N41 Mg3 K2 N31 170.0(9) . . . . ? C3A Mg3 K2 N31 2.2(9) . . . . ? K3 Mg3 K2 N31 9.1(9) . . . . ? N51 Mg3 K2 C3A -65.0(5) . . . . ? N41 Mg3 K2 C3A 167.8(2) . . . . ? K3 Mg3 K2 C3A 6.83(16) . . . . ? N51 Mg3 K2 C2A -0.4(5) . . . . ? N41 Mg3 K2 C2A -127.65(16) . . . . ? C3A Mg3 K2 C2A 64.56(18) . . . . ? K3 Mg3 K2 C2A 71.39(10) . . . . ? N51 Mg3 K2 C3B -90.0(5) . . . . ? N41 Mg3 K2 C3B 142.83(17) . . . . ? C3A Mg3 K2 C3B -24.96(17) . . . . ? K3 Mg3 K2 C3B -18.13(10) . . . . ? N51 Mg3 K2 C44 103.9(5) . . . . ? N41 Mg3 K2 C44 -23.28(15) . . . . ? C3A Mg3 K2 C44 168.93(18) . . . . ? K3 Mg3 K2 C44 175.76(10) . . . . ? N51 Mg3 K2 C42 98.6(5) . . . . ? N41 Mg3 K2 C42 -28.65(15) . . . . ? C3A Mg3 K2 C42 163.56(19) . . . . ? K3 Mg3 K2 C42 170.39(12) . . . . ? N51 Mg3 K2 Mg2 -19.1(5) . . . . ? N41 Mg3 K2 Mg2 -146.27(15) . . . . ? C3A Mg3 K2 Mg2 45.94(17) . . . . ? K3 Mg3 K2 Mg2 52.77(9) . . . . ? N31 Mg2 K2 N41 117.0(3) . . . . ? N21 Mg2 K2 N41 -115.4(4) . . . . ? C2A Mg2 K2 N41 -38.5(3) . . . . ? K1 Mg2 K2 N41 -45.7(2) . . . . ? N21 Mg2 K2 N31 127.6(4) . . . . ? C2A Mg2 K2 N31 -155.5(2) . . . . ? K1 Mg2 K2 N31 -162.66(16) . . . . ? N31 Mg2 K2 C3A -146.17(17) . . . . ? N21 Mg2 K2 C3A -18.5(4) . . . . ? C2A Mg2 K2 C3A 58.34(17) . . . . ? K1 Mg2 K2 C3A 51.17(11) . . . . ? N31 Mg2 K2 C2A 155.5(2) . . . . ? N21 Mg2 K2 C2A -76.9(4) . . . . ? K1 Mg2 K2 C2A -7.17(14) . . . . ? N31 Mg2 K2 C3B -118.63(17) . . . . ? N21 Mg2 K2 C3B 9.0(4) . . . . ? C2A Mg2 K2 C3B 85.88(17) . . . . ? K1 Mg2 K2 C3B 78.71(10) . . . . ? N31 Mg2 K2 C44 78.87(18) . . . . ? N21 Mg2 K2 C44 -153.5(4) . . . . ? C2A Mg2 K2 C44 -76.62(17) . . . . ? K1 Mg2 K2 C44 -83.79(11) . . . . ? N31 Mg2 K2 C42 105.13(18) . . . . ? N21 Mg2 K2 C42 -127.2(4) . . . . ? C2A Mg2 K2 C42 -50.36(18) . . . . ? K1 Mg2 K2 C42 -57.53(13) . . . . ? N31 Mg2 K2 Mg3 -173.69(16) . . . . ? N21 Mg2 K2 Mg3 -46.1(4) . . . . ? C2A Mg2 K2 Mg3 30.82(16) . . . . ? K1 Mg2 K2 Mg3 23.65(10) . . . . ? N51 Mg3 K3 N61 117.0(3) . . . . ? N41 Mg3 K3 N61 -115.8(5) . . . . ? C3A Mg3 K3 N61 -39.3(3) . . . . ? K2 Mg3 K3 N61 -45.9(3) . . . . ? N41 Mg3 K3 N51 127.2(5) . . . . ? C3A Mg3 K3 N51 -156.3(2) . . . . ? K2 Mg3 K3 N51 -162.90(16) . . . . ? N51 Mg3 K3 C1A -146.90(17) . . . 1_655 ? N41 Mg3 K3 C1A -19.7(4) . . . 1_655 ? C3A Mg3 K3 C1A 56.80(18) . . . 1_655 ? K2 Mg3 K3 C1A 50.20(11) . . . 1_655 ? N51 Mg3 K3 C3A 156.3(2) . . . . ? N41 Mg3 K3 C3A -76.5(4) . . . . ? K2 Mg3 K3 C3A -6.59(15) . . . . ? N51 Mg3 K3 C1B -118.54(17) . . . 1_655 ? N41 Mg3 K3 C1B 8.6(4) . . . 1_655 ? C3A Mg3 K3 C1B 85.15(17) . . . 1_655 ? K2 Mg3 K3 C1B 78.56(10) . . . 1_655 ? N51 Mg3 K3 C62 104.11(19) . . . . ? N41 Mg3 K3 C62 -128.7(4) . . . . ? C3A Mg3 K3 C62 -52.19(19) . . . . ? K2 Mg3 K3 C62 -58.78(14) . . . . ? N51 Mg3 K3 C63 76.69(18) . . . . ? N41 Mg3 K3 C63 -156.1(4) . . . . ? C3A Mg3 K3 C63 -79.61(19) . . . . ? K2 Mg3 K3 C63 -86.21(12) . . . . ? N51 Mg3 K3 Mg1 -174.49(15) . . . 1_655 ? N41 Mg3 K3 Mg1 -47.3(4) . . . 1_655 ? C3A Mg3 K3 Mg1 29.21(17) . . . 1_655 ? K2 Mg3 K3 Mg1 22.61(10) . . . 1_655 ? N61 Mg1 N11 C16 -60.2(4) 1_455 . . . ? C1A Mg1 N11 C16 125.1(3) . . . . ? K3 Mg1 N11 C16 -173.2(4) 1_455 . . . ? K1 Mg1 N11 C16 101.0(4) . . . . ? N61 Mg1 N11 C12 94.2(4) 1_455 . . . ? C1A Mg1 N11 C12 -80.5(4) . . . . ? K3 Mg1 N11 C12 -18.7(7) 1_455 . . . ? K1 Mg1 N11 C12 -104.5(3) . . . . ? N61 Mg1 N11 K1 -161.26(19) 1_455 . . . ? C1A Mg1 N11 K1 24.0(2) . . . . ? K3 Mg1 N11 K1 85.8(5) 1_455 . . . ? N21 K1 N11 C16 95.6(3) . . . . ? C2A K1 N11 C16 -72.9(3) . . . . ? C1A K1 N11 C16 -136.7(3) . . . . ? C2B K1 N11 C16 -47.7(3) . . . . ? C26 K1 N11 C16 125.9(3) . . . . ? C25 K1 N11 C16 117.6(3) . . . . ? Mg2 K1 N11 C16 -82.7(9) . . . . ? Mg1 K1 N11 C16 -121.7(3) . . . . ? N21 K1 N11 C12 -20.4(4) . . . . ? C2A K1 N11 C12 171.1(3) . . . . ? C1A K1 N11 C12 107.3(3) . . . . ? C2B K1 N11 C12 -163.7(3) . . . . ? C26 K1 N11 C12 9.9(3) . . . . ? C25 K1 N11 C12 1.6(3) . . . . ? Mg2 K1 N11 C12 161.3(8) . . . . ? Mg1 K1 N11 C12 122.3(3) . . . . ? N21 K1 N11 Mg1 -142.7(2) . . . . ? C2A K1 N11 Mg1 48.8(2) . . . . ? C1A K1 N11 Mg1 -15.06(13) . . . . ? C2B K1 N11 Mg1 73.97(17) . . . . ? C26 K1 N11 Mg1 -112.46(18) . . . . ? C25 K1 N11 Mg1 -120.70(15) . . . . ? Mg2 K1 N11 Mg1 38.9(10) . . . . ? N31 Mg2 N21 C26 -61.9(4) . . . . ? C2A Mg2 N21 C26 113.4(3) . . . . ? K1 Mg2 N21 C26 101.8(3) . . . . ? K2 Mg2 N21 C26 -177.2(3) . . . . ? N31 Mg2 N21 C22 91.8(4) . . . . ? C2A Mg2 N21 C22 -93.0(3) . . . . ? K1 Mg2 N21 C22 -104.5(3) . . . . ? K2 Mg2 N21 C22 -23.6(6) . . . . ? N31 Mg2 N21 K1 -163.72(19) . . . . ? C2A Mg2 N21 K1 11.55(19) . . . . ? K2 Mg2 N21 K1 80.9(4) . . . . ? N11 K1 N21 C26 62.1(4) . . . . ? C2A K1 N21 C26 -125.9(3) . . . . ? C1A K1 N21 C26 -50.4(3) . . . . ? C2B K1 N21 C26 -149.5(3) . . . . ? C25 K1 N21 C26 31.3(2) . . . . ? Mg2 K1 N21 C26 -118.1(3) . . . . ? Mg1 K1 N21 C26 -23.2(4) . . . . ? N11 K1 N21 C22 -60.1(4) . . . . ? C2A K1 N21 C22 111.8(3) . . . . ? C1A K1 N21 C22 -172.6(3) . . . . ? C2B K1 N21 C22 88.2(3) . . . . ? C26 K1 N21 C22 -122.2(4) . . . . ? C25 K1 N21 C22 -91.0(3) . . . . ? Mg2 K1 N21 C22 119.6(3) . . . . ? Mg1 K1 N21 C22 -145.4(3) . . . . ? N11 K1 N21 Mg2 -179.72(17) . . . . ? C2A K1 N21 Mg2 -7.79(13) . . . . ? C1A K1 N21 Mg2 67.78(19) . . . . ? C2B K1 N21 Mg2 -31.38(14) . . . . ? C26 K1 N21 Mg2 118.1(3) . . . . ? C25 K1 N21 Mg2 149.4(2) . . . . ? Mg1 K1 N21 Mg2 95.0(3) . . . . ? N21 Mg2 N31 C36 91.6(4) . . . . ? C2A Mg2 N31 C36 -83.6(4) . . . . ? K1 Mg2 N31 C36 -26.5(7) . . . . ? K2 Mg2 N31 C36 -107.3(4) . . . . ? N21 Mg2 N31 C32 -58.9(4) . . . . ? C2A Mg2 N31 C32 125.9(3) . . . . ? K1 Mg2 N31 C32 -177.0(4) . . . . ? K2 Mg2 N31 C32 102.1(3) . . . . ? N21 Mg2 N31 K2 -161.01(19) . . . . ? C2A Mg2 N31 K2 23.8(2) . . . . ? K1 Mg2 N31 K2 80.9(5) . . . . ? N41 K2 N31 C36 -21.9(4) . . . . ? C3A K2 N31 C36 171.5(3) . . . . ? C2A K2 N31 C36 105.5(3) . . . . ? C3B K2 N31 C36 -164.7(2) . . . . ? C44 K2 N31 C36 3.2(3) . . . . ? C42 K2 N31 C36 9.7(3) . . . . ? Mg3 K2 N31 C36 169.5(8) . . . . ? Mg2 K2 N31 C36 120.7(3) . . . . ? N41 K2 N31 C32 96.0(3) . . . . ? C3A K2 N31 C32 -70.5(3) . . . . ? C2A K2 N31 C32 -136.6(3) . . . . ? C3B K2 N31 C32 -46.7(3) . . . . ? C44 K2 N31 C32 121.2(3) . . . . ? C42 K2 N31 C32 127.7(3) . . . . ? Mg3 K2 N31 C32 -72.5(10) . . . . ? Mg2 K2 N31 C32 -121.3(3) . . . . ? N41 K2 N31 Mg2 -142.64(19) . . . . ? C3A K2 N31 Mg2 50.8(2) . . . . ? C2A K2 N31 Mg2 -15.22(13) . . . . ? C3B K2 N31 Mg2 74.64(16) . . . . ? C44 K2 N31 Mg2 -117.49(14) . . . . ? C42 K2 N31 Mg2 -110.98(17) . . . . ? Mg3 K2 N31 Mg2 48.8(10) . . . . ? N51 Mg3 N41 C46 91.1(4) . . . . ? C3A Mg3 N41 C46 -93.7(4) . . . . ? K2 Mg3 N41 C46 -105.1(4) . . . . ? K3 Mg3 N41 C46 -24.4(7) . . . . ? N51 Mg3 N41 C42 -62.5(4) . . . . ? C3A Mg3 N41 C42 112.6(3) . . . . ? K2 Mg3 N41 C42 101.3(3) . . . . ? K3 Mg3 N41 C42 -178.1(3) . . . . ? N51 Mg3 N41 K2 -163.79(19) . . . . ? C3A Mg3 N41 K2 11.3(2) . . . . ? K3 Mg3 N41 K2 80.6(4) . . . . ? N31 K2 N41 C46 -55.9(4) . . . . ? C3A K2 N41 C46 114.7(3) . . . . ? C2A K2 N41 C46 -168.2(3) . . . . ? C3B K2 N41 C46 91.9(3) . . . . ? C44 K2 N41 C46 -91.3(3) . . . . ? C42 K2 N41 C46 -120.9(4) . . . . ? Mg3 K2 N41 C46 122.4(3) . . . . ? Mg2 K2 N41 C46 -140.9(3) . . . . ? N31 K2 N41 C42 65.0(3) . . . . ? C3A K2 N41 C42 -124.4(3) . . . . ? C2A K2 N41 C42 -47.3(3) . . . . ? C3B K2 N41 C42 -147.2(2) . . . . ? C44 K2 N41 C42 29.5(2) . . . . ? Mg3 K2 N41 C42 -116.8(3) . . . . ? Mg2 K2 N41 C42 -20.0(4) . . . . ? N31 K2 N41 Mg3 -178.24(17) . . . . ? C3A K2 N41 Mg3 -7.62(13) . . . . ? C2A K2 N41 Mg3 69.43(18) . . . . ? C3B K2 N41 Mg3 -30.41(14) . . . . ? C44 K2 N41 Mg3 146.3(2) . . . . ? C42 K2 N41 Mg3 116.8(3) . . . . ? Mg2 K2 N41 Mg3 96.8(2) . . . . ? N41 Mg3 N51 C56 92.9(4) . . . . ? C3A Mg3 N51 C56 -82.2(4) . . . . ? K2 Mg3 N51 C56 -23.8(8) . . . . ? K3 Mg3 N51 C56 -105.2(4) . . . . ? N41 Mg3 N51 C52 -60.0(4) . . . . ? C3A Mg3 N51 C52 125.0(4) . . . . ? K2 Mg3 N51 C52 -176.7(4) . . . . ? K3 Mg3 N51 C52 101.9(4) . . . . ? N41 Mg3 N51 K3 -161.92(17) . . . . ? C3A Mg3 N51 K3 23.0(2) . . . . ? K2 Mg3 N51 K3 81.3(5) . . . . ? N61 K3 N51 C56 -19.8(4) . . . . ? C1A K3 N51 C56 173.2(3) 1_655 . . . ? C3A K3 N51 C56 108.5(3) . . . . ? C1B K3 N51 C56 -161.8(3) 1_655 . . . ? C62 K3 N51 C56 12.0(4) . . . . ? C63 K3 N51 C56 4.1(3) . . . . ? Mg1 K3 N51 C56 168.3(10) 1_655 . . . ? Mg3 K3 N51 C56 123.2(3) . . . . ? N61 K3 N51 C52 95.3(3) . . . . ? C1A K3 N51 C52 -71.6(3) 1_655 . . . ? C3A K3 N51 C52 -136.4(3) . . . . ? C1B K3 N51 C52 -46.7(3) 1_655 . . . ? C62 K3 N51 C52 127.1(3) . . . . ? C63 K3 N51 C52 119.3(3) . . . . ? Mg1 K3 N51 C52 -76.6(11) 1_655 . . . ? Mg3 K3 N51 C52 -121.7(3) . . . . ? N61 K3 N51 Mg3 -142.97(19) . . . . ? C1A K3 N51 Mg3 50.0(2) 1_655 . . . ? C3A K3 N51 Mg3 -14.72(13) . . . . ? C1B K3 N51 Mg3 75.03(17) 1_655 . . . ? C62 K3 N51 Mg3 -111.21(18) . . . . ? C63 K3 N51 Mg3 -119.05(15) . . . . ? Mg1 K3 N51 Mg3 45.1(11) 1_655 . . . ? N51 K3 N61 C66 -57.0(4) . . . . ? C1A K3 N61 C66 114.0(3) 1_655 . . . ? C3A K3 N61 C66 -170.2(3) . . . . ? C1B K3 N61 C66 90.4(3) 1_655 . . . ? C62 K3 N61 C66 -120.8(4) . . . . ? C63 K3 N61 C66 -90.3(3) . . . . ? Mg1 K3 N61 C66 121.9(3) 1_655 . . . ? Mg3 K3 N61 C66 -142.2(3) . . . . ? N51 K3 N61 C62 63.8(4) . . . . ? C1A K3 N61 C62 -125.2(3) 1_655 . . . ? C3A K3 N61 C62 -49.4(3) . . . . ? C1B K3 N61 C62 -148.8(3) 1_655 . . . ? C63 K3 N61 C62 30.5(2) . . . . ? Mg1 K3 N61 C62 -117.4(3) 1_655 . . . ? Mg3 K3 N61 C62 -21.5(4) . . . . ? N51 K3 N61 Mg1 -178.83(17) . . . 1_655 ? C1A K3 N61 Mg1 -7.85(13) 1_655 . . 1_655 ? C3A K3 N61 Mg1 67.95(19) . . . 1_655 ? C1B K3 N61 Mg1 -31.48(14) 1_655 . . 1_655 ? C62 K3 N61 Mg1 117.4(3) . . . 1_655 ? C63 K3 N61 Mg1 147.8(2) . . . 1_655 ? Mg3 K3 N61 Mg1 95.9(2) . . . 1_655 ? N11 Mg1 C1A C1B -118.5(4) . . . . ? N61 Mg1 C1A C1B 65.7(4) 1_455 . . . ? K3 Mg1 C1A C1B 76.7(4) 1_455 . . . ? K1 Mg1 C1A C1B -96.6(4) . . . . ? N11 Mg1 C1A K3 164.80(15) . . . 1_455 ? N61 Mg1 C1A K3 -11.00(19) 1_455 . . 1_455 ? K1 Mg1 C1A K3 -173.26(14) . . . 1_455 ? N11 Mg1 C1A K1 -21.94(19) . . . . ? N61 Mg1 C1A K1 162.26(14) 1_455 . . . ? K3 Mg1 C1A K1 173.26(14) 1_455 . . . ? N21 K1 C1A C1B -69.9(3) . . . . ? N11 K1 C1A C1B 139.8(3) . . . . ? C2A K1 C1A C1B -3.5(3) . . . . ? C2B K1 C1A C1B 22.4(3) . . . . ? C26 K1 C1A C1B -89.6(3) . . . . ? C25 K1 C1A C1B -116.9(3) . . . . ? Mg2 K1 C1A C1B -35.5(3) . . . . ? Mg1 K1 C1A C1B 125.4(3) . . . . ? N21 K1 C1A Mg1 164.65(12) . . . . ? N11 K1 C1A Mg1 14.34(13) . . . . ? C2A K1 C1A Mg1 -128.94(15) . . . . ? C2B K1 C1A Mg1 -103.00(15) . . . . ? C26 K1 C1A Mg1 145.02(13) . . . . ? C25 K1 C1A Mg1 117.65(14) . . . . ? Mg2 K1 C1A Mg1 -160.95(11) . . . . ? N21 K1 C1A K3 -170.4(5) . . . 1_455 ? N11 K1 C1A K3 39.3(6) . . . 1_455 ? C2A K1 C1A K3 -104.0(6) . . . 1_455 ? C2B K1 C1A K3 -78.1(6) . . . 1_455 ? C26 K1 C1A K3 170.0(6) . . . 1_455 ? C25 K1 C1A K3 142.6(6) . . . 1_455 ? Mg2 K1 C1A K3 -136.0(6) . . . 1_455 ? Mg1 K1 C1A K3 24.9(5) . . . 1_455 ? Mg1 C1A C1B C1C 177.5(3) . . . . ? K3 C1A C1B C1C -104.6(4) 1_455 . . . ? K1 C1A C1B C1C 91.4(4) . . . . ? Mg1 C1A C1B K3 -77.8(3) . . . 1_455 ? K1 C1A C1B K3 -164.03(16) . . . 1_455 ? C1A C1B C1C C1D -177.9(4) . . . . ? K3 C1B C1C C1D 104.7(4) 1_455 . . . ? N31 Mg2 C2A C2B -117.5(4) . . . . ? N21 Mg2 C2A C2B 66.2(4) . . . . ? K1 Mg2 C2A C2B 77.0(4) . . . . ? K2 Mg2 C2A C2B -95.9(4) . . . . ? N31 Mg2 C2A K1 165.48(14) . . . . ? N21 Mg2 C2A K1 -10.85(18) . . . . ? K2 Mg2 C2A K1 -172.91(14) . . . . ? N31 Mg2 C2A K2 -21.62(18) . . . . ? N21 Mg2 C2A K2 162.06(14) . . . . ? K1 Mg2 C2A K2 172.91(14) . . . . ? N21 K1 C2A C2B -119.8(3) . . . . ? N11 K1 C2A C2B 54.2(3) . . . . ? C1A K1 C2A C2B 110.4(2) . . . . ? C26 K1 C2A C2B -139.2(3) . . . . ? C25 K1 C2A C2B -136.5(2) . . . . ? Mg2 K1 C2A C2B -127.4(3) . . . . ? Mg1 K1 C2A C2B 81.1(2) . . . . ? N21 K1 C2A Mg2 7.58(13) . . . . ? N11 K1 C2A Mg2 -178.42(13) . . . . ? C1A K1 C2A Mg2 -122.26(14) . . . . ? C2B K1 C2A Mg2 127.4(3) . . . . ? C26 K1 C2A Mg2 -11.80(15) . . . . ? C25 K1 C2A Mg2 -9.10(18) . . . . ? Mg1 K1 C2A Mg2 -151.59(10) . . . . ? N21 K1 C2A K2 -18.3(5) . . . . ? N11 K1 C2A K2 155.7(5) . . . . ? C1A K1 C2A K2 -148.1(6) . . . . ? C2B K1 C2A K2 101.5(7) . . . . ? C26 K1 C2A K2 -37.7(6) . . . . ? C25 K1 C2A K2 -35.0(6) . . . . ? Mg2 K1 C2A K2 -25.9(5) . . . . ? Mg1 K1 C2A K2 -177.4(5) . . . . ? N41 K2 C2A C2B -70.3(3) . . . . ? N31 K2 C2A C2B 139.7(3) . . . . ? C3A K2 C2A C2B -3.0(3) . . . . ? C3B K2 C2A C2B 22.7(3) . . . . ? C44 K2 C2A C2B -115.2(3) . . . . ? C42 K2 C2A C2B -89.1(3) . . . . ? Mg3 K2 C2A C2B -35.5(3) . . . . ? Mg2 K2 C2A C2B 125.1(3) . . . . ? N41 K2 C2A Mg2 164.52(12) . . . . ? N31 K2 C2A Mg2 14.51(13) . . . . ? C3A K2 C2A Mg2 -128.18(14) . . . . ? C3B K2 C2A Mg2 -102.49(14) . . . . ? C44 K2 C2A Mg2 119.70(14) . . . . ? C42 K2 C2A Mg2 145.73(13) . . . . ? Mg3 K2 C2A Mg2 -160.61(10) . . . . ? N41 K2 C2A K1 -169.4(5) . . . . ? N31 K2 C2A K1 40.6(6) . . . . ? C3A K2 C2A K1 -102.1(6) . . . . ? C3B K2 C2A K1 -76.4(6) . . . . ? C44 K2 C2A K1 145.8(6) . . . . ? C42 K2 C2A K1 171.8(5) . . . . ? Mg3 K2 C2A K1 -134.5(5) . . . . ? Mg2 K2 C2A K1 26.1(5) . . . . ? Mg2 C2A C2B C2C 178.8(3) . . . . ? K1 C2A C2B C2C -103.4(4) . . . . ? K2 C2A C2B C2C 92.8(4) . . . . ? Mg2 C2A C2B K1 -77.8(3) . . . . ? K2 C2A C2B K1 -163.85(17) . . . . ? N21 K1 C2B C2C 167.2(3) . . . . ? N11 K1 C2B C2C -30.1(3) . . . . ? C2A K1 C2B C2C 111.8(4) . . . . ? C1A K1 C2B C2C 39.8(3) . . . . ? C26 K1 C2B C2C 154.7(3) . . . . ? C25 K1 C2B C2C 167.9(3) . . . . ? Mg2 K1 C2B C2C 146.1(3) . . . . ? Mg1 K1 C2B C2C 3.6(3) . . . . ? N21 K1 C2B C2A 55.4(2) . . . . ? N11 K1 C2B C2A -141.9(2) . . . . ? C1A K1 C2B C2A -72.0(3) . . . . ? C26 K1 C2B C2A 42.9(3) . . . . ? C25 K1 C2B C2A 56.1(3) . . . . ? Mg2 K1 C2B C2A 34.3(2) . . . . ? Mg1 K1 C2B C2A -108.2(2) . . . . ? C2A C2B C2C C2D -177.0(4) . . . . ? K1 C2B C2C C2D 106.1(4) . . . . ? N51 Mg3 C3A C3B -117.4(4) . . . . ? N41 Mg3 C3A C3B 66.4(5) . . . . ? K2 Mg3 C3A C3B 77.1(4) . . . . ? K3 Mg3 C3A C3B -96.4(4) . . . . ? N51 Mg3 C3A K2 165.52(14) . . . . ? N41 Mg3 C3A K2 -10.64(18) . . . . ? K3 Mg3 C3A K2 -173.49(14) . . . . ? N51 Mg3 C3A K3 -21.00(19) . . . . ? N41 Mg3 C3A K3 162.85(13) . . . . ? K2 Mg3 C3A K3 173.49(15) . . . . ? N41 K2 C3A C3B -121.5(3) . . . . ? N31 K2 C3A C3B 51.4(3) . . . . ? C2A K2 C3A C3B 109.6(2) . . . . ? C44 K2 C3A C3B -140.3(2) . . . . ? C42 K2 C3A C3B -141.5(3) . . . . ? Mg3 K2 C3A C3B -128.9(3) . . . . ? Mg2 K2 C3A C3B 79.6(2) . . . . ? N41 K2 C3A Mg3 7.40(13) . . . . ? N31 K2 C3A Mg3 -179.70(12) . . . . ? C2A K2 C3A Mg3 -121.53(15) . . . . ? C3B K2 C3A Mg3 128.9(3) . . . . ? C44 K2 C3A Mg3 -11.40(18) . . . . ? C42 K2 C3A Mg3 -12.64(15) . . . . ? Mg2 K2 C3A Mg3 -151.58(11) . . . . ? N41 K2 C3A K3 -16.7(6) . . . . ? N31 K2 C3A K3 156.2(5) . . . . ? C2A K2 C3A K3 -145.6(6) . . . . ? C3B K2 C3A K3 104.8(7) . . . . ? C44 K2 C3A K3 -35.5(6) . . . . ? C42 K2 C3A K3 -36.7(6) . . . . ? Mg3 K2 C3A K3 -24.1(5) . . . . ? Mg2 K2 C3A K3 -175.6(6) . . . . ? N61 K3 C3A C3B -68.9(3) . . . . ? N51 K3 C3A C3B 140.7(3) . . . . ? C1A K3 C3A C3B -2.9(3) 1_655 . . . ? C1B K3 C3A C3B 23.2(3) 1_655 . . . ? C62 K3 C3A C3B -88.9(3) . . . . ? C63 K3 C3A C3B -115.8(3) . . . . ? Mg1 K3 C3A C3B -35.0(3) 1_655 . . . ? Mg3 K3 C3A C3B 126.7(3) . . . . ? N61 K3 C3A Mg3 164.38(12) . . . . ? N51 K3 C3A Mg3 13.99(13) . . . . ? C1A K3 C3A Mg3 -129.62(15) 1_655 . . . ? C1B K3 C3A Mg3 -103.44(14) 1_655 . . . ? C62 K3 C3A Mg3 144.42(13) . . . . ? C63 K3 C3A Mg3 117.56(15) . . . . ? Mg1 K3 C3A Mg3 -161.68(10) 1_655 . . . ? N61 K3 C3A K2 -171.4(5) . . . . ? N51 K3 C3A K2 38.2(6) . . . . ? C1A K3 C3A K2 -105.4(6) 1_655 . . . ? C1B K3 C3A K2 -79.2(6) 1_655 . . . ? C62 K3 C3A K2 168.7(6) . . . . ? C63 K3 C3A K2 141.8(6) . . . . ? Mg1 K3 C3A K2 -137.4(6) 1_655 . . . ? Mg3 K3 C3A K2 24.3(5) . . . . ? Mg3 C3A C3B C3C 179.1(3) . . . . ? K2 C3A C3B C3C -103.3(4) . . . . ? K3 C3A C3B C3C 92.3(4) . . . . ? Mg3 C3A C3B K2 -77.6(3) . . . . ? K3 C3A C3B K2 -164.33(17) . . . . ? N41 K2 C3B C3A 54.0(2) . . . . ? N31 K2 C3B C3A -143.8(2) . . . . ? C2A K2 C3B C3A -73.0(2) . . . . ? C44 K2 C3B C3A 51.1(3) . . . . ? C42 K2 C3B C3A 40.4(3) . . . . ? Mg3 K2 C3B C3A 33.6(2) . . . . ? Mg2 K2 C3B C3A -109.6(2) . . . . ? N41 K2 C3B C3C 166.5(3) . . . . ? N31 K2 C3B C3C -31.3(3) . . . . ? C3A K2 C3B C3C 112.5(4) . . . . ? C2A K2 C3B C3C 39.5(3) . . . . ? C44 K2 C3B C3C 163.6(3) . . . . ? C42 K2 C3B C3C 152.9(3) . . . . ? Mg3 K2 C3B C3C 146.1(3) . . . . ? Mg2 K2 C3B C3C 2.9(3) . . . . ? C3A C3B C3C C3D -176.9(4) . . . . ? K2 C3B C3C C3D 106.0(4) . . . . ? C16 N11 C12 C122 74.0(5) . . . . ? Mg1 N11 C12 C122 -82.3(4) . . . . ? K1 N11 C12 C122 179.3(3) . . . . ? C16 N11 C12 C13 -50.7(5) . . . . ? Mg1 N11 C12 C13 153.0(3) . . . . ? K1 N11 C12 C13 54.6(4) . . . . ? C16 N11 C12 C121 -168.3(4) . . . . ? Mg1 N11 C12 C121 35.4(5) . . . . ? K1 N11 C12 C121 -63.0(4) . . . . ? N11 C12 C13 C14 53.6(5) . . . . ? C122 C12 C13 C14 -73.3(6) . . . . ? C121 C12 C13 C14 168.7(4) . . . . ? C12 C13 C14 C15 -56.0(6) . . . . ? C13 C14 C15 C16 53.8(6) . . . . ? C12 N11 C16 C15 52.6(5) . . . . ? Mg1 N11 C16 C15 -151.1(3) . . . . ? K1 N11 C16 C15 -54.6(4) . . . . ? C12 N11 C16 C162 -76.8(5) . . . . ? Mg1 N11 C16 C162 79.6(5) . . . . ? K1 N11 C16 C162 176.1(4) . . . . ? C12 N11 C16 C161 167.2(4) . . . . ? Mg1 N11 C16 C161 -36.4(5) . . . . ? K1 N11 C16 C161 60.0(4) . . . . ? C14 C15 C16 N11 -53.2(5) . . . . ? C14 C15 C16 C162 77.9(5) . . . . ? C14 C15 C16 C161 -168.4(4) . . . . ? C26 N21 C22 C222 -170.9(4) . . . . ? Mg2 N21 C22 C222 35.7(5) . . . . ? K1 N21 C22 C222 -62.2(4) . . . . ? C26 N21 C22 C23 -49.7(5) . . . . ? Mg2 N21 C22 C23 156.9(3) . . . . ? K1 N21 C22 C23 59.0(4) . . . . ? C26 N21 C22 C221 71.8(5) . . . . ? Mg2 N21 C22 C221 -81.6(5) . . . . ? K1 N21 C22 C221 -179.5(3) . . . . ? N21 C22 C23 C24 48.0(6) . . . . ? C222 C22 C23 C24 169.3(4) . . . . ? C221 C22 C23 C24 -77.6(5) . . . . ? C22 C23 C24 C25 -50.8(6) . . . . ? C23 C24 C25 C26 51.5(6) . . . . ? C23 C24 C25 K1 -28.5(4) . . . . ? N21 K1 C25 C24 82.4(3) . . . . ? N11 K1 C25 C24 -81.9(3) . . . . ? C2A K1 C25 C24 105.6(3) . . . . ? C1A K1 C25 C24 -154.9(3) . . . . ? C2B K1 C25 C24 81.4(3) . . . . ? C26 K1 C25 C24 111.9(5) . . . . ? Mg2 K1 C25 C24 100.1(3) . . . . ? Mg1 K1 C25 C24 -116.7(3) . . . . ? N21 K1 C25 C26 -29.5(2) . . . . ? N11 K1 C25 C26 166.2(3) . . . . ? C2A K1 C25 C26 -6.2(3) . . . . ? C1A K1 C25 C26 93.2(3) . . . . ? C2B K1 C25 C26 -30.5(3) . . . . ? Mg2 K1 C25 C26 -11.8(3) . . . . ? Mg1 K1 C25 C26 131.4(3) . . . . ? C22 N21 C26 C262 168.2(4) . . . . ? Mg2 N21 C26 C262 -38.1(4) . . . . ? K1 N21 C26 C262 58.3(3) . . . . ? C22 N21 C26 C25 50.2(5) . . . . ? Mg2 N21 C26 C25 -156.1(3) . . . . ? K1 N21 C26 C25 -59.7(4) . . . . ? C22 N21 C26 C261 -72.7(5) . . . . ? Mg2 N21 C26 C261 81.0(4) . . . . ? K1 N21 C26 C261 177.4(3) . . . . ? C22 N21 C26 K1 109.9(4) . . . . ? Mg2 N21 C26 K1 -96.4(2) . . . . ? C24 C25 C26 N21 -50.7(6) . . . . ? K1 C25 C26 N21 46.8(3) . . . . ? C24 C25 C26 C262 -168.7(4) . . . . ? K1 C25 C26 C262 -71.2(3) . . . . ? C24 C25 C26 C261 76.9(5) . . . . ? K1 C25 C26 C261 174.4(4) . . . . ? C24 C25 C26 K1 -97.5(4) . . . . ? N11 K1 C26 N21 -142.2(2) . . . . ? C2A K1 C26 N21 50.2(3) . . . . ? C1A K1 C26 N21 139.3(2) . . . . ? C2B K1 C26 N21 31.9(3) . . . . ? C25 K1 C26 N21 -124.0(4) . . . . ? Mg2 K1 C26 N21 41.2(2) . . . . ? Mg1 K1 C26 N21 168.7(2) . . . . ? N21 K1 C26 C262 -123.7(4) . . . . ? N11 K1 C26 C262 94.1(3) . . . . ? C2A K1 C26 C262 -73.5(3) . . . . ? C1A K1 C26 C262 15.6(3) . . . . ? C2B K1 C26 C262 -91.8(3) . . . . ? C25 K1 C26 C262 112.3(4) . . . . ? Mg2 K1 C26 C262 -82.5(2) . . . . ? Mg1 K1 C26 C262 45.0(3) . . . . ? N21 K1 C26 C25 124.0(4) . . . . ? N11 K1 C26 C25 -18.2(4) . . . . ? C2A K1 C26 C25 174.2(3) . . . . ? C1A K1 C26 C25 -96.7(3) . . . . ? C2B K1 C26 C25 155.9(3) . . . . ? Mg2 K1 C26 C25 165.2(3) . . . . ? Mg1 K1 C26 C25 -67.2(3) . . . . ? N21 K1 C26 C261 -16(2) . . . . ? N11 K1 C26 C261 -159(2) . . . . ? C2A K1 C26 C261 34(2) . . . . ? C1A K1 C26 C261 123(2) . . . . ? C2B K1 C26 C261 15(2) . . . . ? C25 K1 C26 C261 -140(2) . . . . ? Mg2 K1 C26 C261 25(2) . . . . ? Mg1 K1 C26 C261 152(2) . . . . ? C36 N31 C32 C33 54.7(5) . . . . ? Mg2 N31 C32 C33 -153.3(3) . . . . ? K2 N31 C32 C33 -55.9(4) . . . . ? C36 N31 C32 C322 -72.5(5) . . . . ? Mg2 N31 C32 C322 79.5(5) . . . . ? K2 N31 C32 C322 176.8(4) . . . . ? C36 N31 C32 C321 169.0(4) . . . . ? Mg2 N31 C32 C321 -39.0(5) . . . . ? K2 N31 C32 C321 58.4(4) . . . . ? N31 C32 C33 C34 -53.6(6) . . . . ? C322 C32 C33 C34 78.0(5) . . . . ? C321 C32 C33 C34 -167.9(4) . . . . ? C32 C33 C34 C35 51.5(6) . . . . ? C33 C34 C35 C36 -51.0(6) . . . . ? C32 N31 C36 C35 -52.2(5) . . . . ? Mg2 N31 C36 C35 155.5(3) . . . . ? K2 N31 C36 C35 55.6(4) . . . . ? C32 N31 C36 C362 71.4(5) . . . . ? Mg2 N31 C36 C362 -81.0(5) . . . . ? K2 N31 C36 C362 179.2(3) . . . . ? C32 N31 C36 C361 -168.7(4) . . . . ? Mg2 N31 C36 C361 38.9(5) . . . . ? K2 N31 C36 C361 -60.9(4) . . . . ? C34 C35 C36 N31 51.0(6) . . . . ? C34 C35 C36 C362 -76.7(5) . . . . ? C34 C35 C36 C361 166.9(4) . . . . ? C46 N41 C42 C44 51.9(5) . . . . ? Mg3 N41 C42 C44 -153.4(3) . . . . ? K2 N41 C42 C44 -57.6(4) . . . . ? C46 N41 C42 C422 -73.0(5) . . . . ? Mg3 N41 C42 C422 81.8(4) . . . . ? K2 N41 C42 C422 177.6(3) . . . . ? C46 N41 C42 C421 167.6(4) . . . . ? Mg3 N41 C42 C421 -37.7(4) . . . . ? K2 N41 C42 C421 58.1(3) . . . . ? C46 N41 C42 K2 109.4(4) . . . . ? Mg3 N41 C42 K2 -95.8(2) . . . . ? N31 K2 C42 N41 -140.5(2) . . . . ? C3A K2 C42 N41 51.5(2) . . . . ? C2A K2 C42 N41 141.6(2) . . . . ? C3B K2 C42 N41 34.4(2) . . . . ? C44 K2 C42 N41 -125.7(4) . . . . ? Mg3 K2 C42 N41 41.8(2) . . . . ? Mg2 K2 C42 N41 170.26(19) . . . . ? N41 K2 C42 C44 125.7(4) . . . . ? N31 K2 C42 C44 -14.8(3) . . . . ? C3A K2 C42 C44 177.2(3) . . . . ? C2A K2 C42 C44 -92.7(3) . . . . ? C3B K2 C42 C44 160.1(3) . . . . ? Mg3 K2 C42 C44 167.5(3) . . . . ? Mg2 K2 C42 C44 -64.1(3) . . . . ? N41 K2 C42 C422 -15(2) . . . . ? N31 K2 C42 C422 -156(2) . . . . ? C3A K2 C42 C422 36(2) . . . . ? C2A K2 C42 C422 126(2) . . . . ? C3B K2 C42 C422 19(2) . . . . ? C44 K2 C42 C422 -141(2) . . . . ? Mg3 K2 C42 C422 27(2) . . . . ? Mg2 K2 C42 C422 155(2) . . . . ? N41 K2 C42 C421 -123.3(4) . . . . ? N31 K2 C42 C421 96.2(3) . . . . ? C3A K2 C42 C421 -71.8(3) . . . . ? C2A K2 C42 C421 18.3(3) . . . . ? C3B K2 C42 C421 -89.0(3) . . . . ? C44 K2 C42 C421 111.0(4) . . . . ? Mg3 K2 C42 C421 -81.5(2) . . . . ? Mg2 K2 C42 C421 46.9(3) . . . . ? N41 C42 C44 C43 -52.4(6) . . . . ? C422 C42 C44 C43 76.3(6) . . . . ? C421 C42 C44 C43 -168.8(4) . . . . ? K2 C42 C44 C43 -98.2(4) . . . . ? N41 C42 C44 K2 45.7(3) . . . . ? C422 C42 C44 K2 174.5(4) . . . . ? C421 C42 C44 K2 -70.7(3) . . . . ? C45 C43 C44 C42 51.5(6) . . . . ? C45 C43 C44 K2 -30.8(4) . . . . ? N41 K2 C44 C42 -29.3(2) . . . . ? N31 K2 C44 C42 168.8(3) . . . . ? C3A K2 C44 C42 -3.0(3) . . . . ? C2A K2 C44 C42 95.8(3) . . . . ? C3B K2 C44 C42 -25.1(3) . . . . ? Mg3 K2 C44 C42 -10.0(2) . . . . ? Mg2 K2 C44 C42 132.8(2) . . . . ? N41 K2 C44 C43 83.1(3) . . . . ? N31 K2 C44 C43 -78.8(3) . . . . ? C3A K2 C44 C43 109.4(3) . . . . ? C2A K2 C44 C43 -151.8(3) . . . . ? C3B K2 C44 C43 87.3(3) . . . . ? C42 K2 C44 C43 112.4(5) . . . . ? Mg3 K2 C44 C43 102.4(3) . . . . ? Mg2 K2 C44 C43 -114.8(3) . . . . ? C44 C43 C45 C46 -48.5(6) . . . . ? C42 N41 C46 C45 -50.0(5) . . . . ? Mg3 N41 C46 C45 156.7(3) . . . . ? K2 N41 C46 C45 57.9(4) . . . . ? C42 N41 C46 C461 -170.4(4) . . . . ? Mg3 N41 C46 C461 36.3(5) . . . . ? K2 N41 C46 C461 -62.5(4) . . . . ? C42 N41 C46 C462 72.5(6) . . . . ? Mg3 N41 C46 C462 -80.8(5) . . . . ? K2 N41 C46 C462 -179.6(4) . . . . ? C43 C45 C46 N41 47.3(6) . . . . ? C43 C45 C46 C461 167.1(4) . . . . ? C43 C45 C46 C462 -80.0(5) . . . . ? C56 N51 C52 C53 52.6(6) . . . . ? Mg3 N51 C52 C53 -152.0(3) . . . . ? K3 N51 C52 C53 -54.6(4) . . . . ? C56 N51 C52 C521 -78.2(5) . . . . ? Mg3 N51 C52 C521 77.2(5) . . . . ? K3 N51 C52 C521 174.5(4) . . . . ? C56 N51 C52 C522 168.8(4) . . . . ? Mg3 N51 C52 C522 -35.9(5) . . . . ? K3 N51 C52 C522 61.5(4) . . . . ? N51 C52 C53 C54 -53.5(6) . . . . ? C521 C52 C53 C54 77.2(6) . . . . ? C522 C52 C53 C54 -167.2(4) . . . . ? C52 C53 C54 C55 53.2(6) . . . . ? C53 C54 C55 C56 -52.2(6) . . . . ? C52 N51 C56 C55 -50.8(6) . . . . ? Mg3 N51 C56 C55 154.1(4) . . . . ? K3 N51 C56 C55 54.8(4) . . . . ? C52 N51 C56 C562 -168.8(4) . . . . ? Mg3 N51 C56 C562 36.2(5) . . . . ? K3 N51 C56 C562 -63.1(4) . . . . ? C52 N51 C56 C561 74.7(5) . . . . ? Mg3 N51 C56 C561 -80.4(5) . . . . ? K3 N51 C56 C561 -179.7(3) . . . . ? C54 C55 C56 N51 52.1(6) . . . . ? C54 C55 C56 C562 168.7(4) . . . . ? C54 C55 C56 C561 -77.3(5) . . . . ? C66 N61 C62 C621 167.8(4) . . . . ? Mg1 N61 C62 C621 -37.4(4) 1_655 . . . ? K3 N61 C62 C621 57.8(4) . . . . ? C66 N61 C62 C63 49.4(5) . . . . ? Mg1 N61 C62 C63 -155.8(3) 1_655 . . . ? K3 N61 C62 C63 -60.6(4) . . . . ? C66 N61 C62 C622 -72.9(5) . . . . ? Mg1 N61 C62 C622 81.9(4) 1_655 . . . ? K3 N61 C62 C622 177.2(3) . . . . ? C66 N61 C62 K3 110.0(4) . . . . ? Mg1 N61 C62 K3 -95.3(2) 1_655 . . . ? N51 K3 C62 N61 -141.7(2) . . . . ? C1A K3 C62 N61 50.5(3) 1_655 . . . ? C3A K3 C62 N61 140.3(3) . . . . ? C1B K3 C62 N61 32.6(3) 1_655 . . . ? C63 K3 C62 N61 -124.2(4) . . . . ? Mg1 K3 C62 N61 40.8(2) 1_655 . . . ? Mg3 K3 C62 N61 169.7(2) . . . . ? N61 K3 C62 C621 -124.6(4) . . . . ? N51 K3 C62 C621 93.7(3) . . . . ? C1A K3 C62 C621 -74.1(3) 1_655 . . . ? C3A K3 C62 C621 15.7(3) . . . . ? C1B K3 C62 C621 -91.9(3) 1_655 . . . ? C63 K3 C62 C621 111.3(4) . . . . ? Mg1 K3 C62 C621 -83.8(3) 1_655 . . . ? Mg3 K3 C62 C621 45.2(3) . . . . ? N61 K3 C62 C63 124.2(4) . . . . ? N51 K3 C62 C63 -17.5(4) . . . . ? C1A K3 C62 C63 174.7(3) 1_655 . . . ? C3A K3 C62 C63 -95.6(3) . . . . ? C1B K3 C62 C63 156.8(3) 1_655 . . . ? Mg1 K3 C62 C63 164.9(3) 1_655 . . . ? Mg3 K3 C62 C63 -66.1(3) . . . . ? N61 K3 C62 C622 -15.3(19) . . . . ? N51 K3 C62 C622 -157(2) . . . . ? C1A K3 C62 C622 35(2) 1_655 . . . ? C3A K3 C62 C622 125(2) . . . . ? C1B K3 C62 C622 17(2) 1_655 . . . ? C63 K3 C62 C622 -139(2) . . . . ? Mg1 K3 C62 C622 25(2) 1_655 . . . ? Mg3 K3 C62 C622 154(2) . . . . ? N61 C62 C63 C64 -50.0(6) . . . . ? C621 C62 C63 C64 -169.5(4) . . . . ? C622 C62 C63 C64 75.2(6) . . . . ? K3 C62 C63 C64 -98.0(4) . . . . ? N61 C62 C63 K3 48.1(3) . . . . ? C621 C62 C63 K3 -71.4(3) . . . . ? C622 C62 C63 K3 173.3(4) . . . . ? N61 K3 C63 C64 79.8(3) . . . . ? N51 K3 C63 C64 -83.3(3) . . . . ? C1A K3 C63 C64 104.3(3) 1_655 . . . ? C3A K3 C63 C64 -156.4(3) . . . . ? C1B K3 C63 C64 80.6(4) 1_655 . . . ? C62 K3 C63 C64 110.0(5) . . . . ? Mg1 K3 C63 C64 98.0(3) 1_655 . . . ? Mg3 K3 C63 C64 -118.5(3) . . . . ? N61 K3 C63 C62 -30.2(3) . . . . ? N51 K3 C63 C62 166.7(3) . . . . ? C1A K3 C63 C62 -5.7(3) 1_655 . . . ? C3A K3 C63 C62 93.6(3) . . . . ? C1B K3 C63 C62 -29.4(4) 1_655 . . . ? Mg1 K3 C63 C62 -12.0(3) 1_655 . . . ? Mg3 K3 C63 C62 131.5(3) . . . . ? C62 C63 C64 C65 54.0(6) . . . . ? K3 C63 C64 C65 -25.4(5) . . . . ? C63 C64 C65 C66 -54.2(6) . . . . ? C62 N61 C66 C661 -168.1(4) . . . . ? Mg1 N61 C66 C661 38.1(5) 1_655 . . . ? K3 N61 C66 C661 -61.5(4) . . . . ? C62 N61 C66 C65 -50.7(5) . . . . ? Mg1 N61 C66 C65 155.5(3) 1_655 . . . ? K3 N61 C66 C65 55.9(4) . . . . ? C62 N61 C66 C662 72.0(5) . . . . ? Mg1 N61 C66 C662 -81.8(5) 1_655 . . . ? K3 N61 C66 C662 178.6(3) . . . . ? C64 C65 C66 N61 51.1(5) . . . . ? C64 C65 C66 C661 168.1(4) . . . . ? C64 C65 C66 C662 -75.7(5) . . . . ? _diffrn_measured_fraction_theta_max 0.987 _diffrn_reflns_theta_full 55.74 _diffrn_measured_fraction_theta_full 0.987 _refine_diff_density_max 0.244 _refine_diff_density_min -0.157 _refine_diff_density_rms 0.032 _database_code_depnum_ccdc_archive 'CCDC 964188' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_origsrbf1201 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C88 H180 K4 Mg4 N8' _chemical_formula_weight 1604.04 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C 0.0181 0.0091 '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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M Cc loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' _cell_length_a 25.779(3) _cell_length_b 25.754(3) _cell_length_c 16.135(2) _cell_angle_alpha 90.00 _cell_angle_beta 94.132(11) _cell_angle_gamma 90.00 _cell_volume 10684(2) _cell_formula_units_Z 4 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used 5092 _cell_measurement_theta_min 3.4294 _cell_measurement_theta_max 74.0466 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.14 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 0.997 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 3552 _exptl_absorpt_coefficient_mu 2.001 _exptl_absorpt_correction_T_min 0.83243 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET) (compiled Nov 25 2010,17:55:46) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; Data collection from several samples was attempted. All were polycrystalline. The reported structure is from the best crystal available. Processing raw data with various "twin" parameters enabled in CrysalisPro did not give a better dataset. Running ROTAX on the processed data did not give any viable TWIN law. The SQUEEZE routine in PLATON was used to remove the equivalent of approx 204 electrons from approx 1234A^3^ of cell volume. The solvent was too disordered to be identified by SXD. ; _diffrn_ambient_temperature 123(2) _diffrn_radiation_wavelength 1.54180 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Oxford Diffraction Gemini S' _diffrn_measurement_method 'omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 37909 _diffrn_reflns_av_R_equivalents 0.0797 _diffrn_reflns_av_sigmaI/netI 0.0621 _diffrn_reflns_limit_h_min -31 _diffrn_reflns_limit_h_max 29 _diffrn_reflns_limit_k_min -31 _diffrn_reflns_limit_k_max 28 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 19 _diffrn_reflns_theta_min 8.93 _diffrn_reflns_theta_max 70.00 _reflns_number_total 10065 _reflns_number_gt 8302 _reflns_threshold_expression I>2\s(I) _computing_data_collection ? _computing_cell_refinement ? _computing_data_reduction ? _computing_structure_solution ? _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; All residual Q peaks > 1 e, lie close to the K4Mg4N8 ring. 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^ > 2\s(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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack ? _refine_ls_number_reflns 10065 _refine_ls_number_parameters 973 _refine_ls_number_restraints 2 _refine_ls_R_factor_all 0.1576 _refine_ls_R_factor_gt 0.1495 _refine_ls_wR_factor_ref 0.4047 _refine_ls_wR_factor_gt 0.3941 _refine_ls_goodness_of_fit_ref 1.718 _refine_ls_restrained_S_all 1.717 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group K1 K 0.18597(10) 0.13604(9) 0.3077(2) 0.0605(7) Uani 1 1 d . . . K2 K -0.06016(9) 0.13914(9) 0.3431(2) 0.0570(7) Uani 1 1 d . . . K3 K -0.05577(10) 0.38728(9) 0.3064(2) 0.0589(7) Uani 1 1 d . . . K4 K 0.19166(11) 0.38078(10) 0.3493(2) 0.0639(8) Uani 1 1 d . . . Mg1 Mg 0.06738(14) 0.07809(12) 0.3857(3) 0.0519(10) Uani 1 1 d . . . Mg2 Mg -0.12196(13) 0.26103(12) 0.2746(3) 0.0494(9) Uani 1 1 d . . . Mg3 Mg 0.06657(13) 0.44646(12) 0.3839(3) 0.0468(8) Uani 1 1 d . . . Mg4 Mg 0.24572(14) 0.26185(13) 0.2678(3) 0.0495(9) Uani 1 1 d . . . N1 N 0.1385(4) 0.0436(3) 0.3819(8) 0.055(2) Uani 1 1 d . . . N2 N 0.0029(4) 0.0630(3) 0.4496(8) 0.055(2) Uani 1 1 d . . . N3 N -0.1582(4) 0.1915(5) 0.2788(8) 0.063(3) Uani 1 1 d . . . N4 N -0.1401(4) 0.3279(3) 0.2140(8) 0.052(2) Uani 1 1 d . . . N5 N -0.0038(4) 0.4828(4) 0.3763(7) 0.053(2) Uani 1 1 d . . . N6 N 0.1362(3) 0.4607(3) 0.4467(7) 0.046(2) Uani 1 1 d . . . N7 N 0.2820(3) 0.3323(3) 0.2768(8) 0.053(2) Uani 1 1 d . . . N8 N 0.2567(3) 0.1938(3) 0.2046(6) 0.046(2) Uani 1 1 d . . . C10 C 0.1462(5) 0.0043(5) 0.3176(9) 0.054(3) Uani 1 1 d . . . C11 C 0.2034(5) -0.0018(5) 0.2982(11) 0.065(4) Uani 1 1 d . . . H11A H 0.2066 -0.0312 0.2593 0.078 Uiso 1 1 calc R . . H11B H 0.2150 0.0301 0.2706 0.078 Uiso 1 1 calc R . . C12 C 0.2386(5) -0.0115(6) 0.3773(10) 0.064(3) Uani 1 1 d . . . H12A H 0.2754 -0.0128 0.3632 0.077 Uiso 1 1 calc R . . H12B H 0.2299 -0.0456 0.4013 0.077 Uiso 1 1 calc R . . C13 C 0.2321(5) 0.0316(5) 0.4423(10) 0.059(3) Uani 1 1 d . . . H13A H 0.2456 0.0648 0.4219 0.070 Uiso 1 1 calc R . . H13B H 0.2521 0.0226 0.4950 0.070 Uiso 1 1 calc R . . C14 C 0.1738(5) 0.0373(4) 0.4573(10) 0.059(3) Uani 1 1 d . . . C15 C 0.1165(5) 0.0241(6) 0.2365(10) 0.065(4) Uani 1 1 d . . . H15A H 0.0791 0.0241 0.2435 0.098 Uiso 1 1 calc R . . H15B H 0.1239 0.0012 0.1903 0.098 Uiso 1 1 calc R . . H15C H 0.1279 0.0595 0.2247 0.098 Uiso 1 1 calc R . . C16 C 0.1241(6) -0.0502(4) 0.3346(11) 0.065(4) Uani 1 1 d . . . H16A H 0.1437 -0.0657 0.3828 0.098 Uiso 1 1 calc R . . H16B H 0.1272 -0.0724 0.2859 0.098 Uiso 1 1 calc R . . H16C H 0.0874 -0.0472 0.3460 0.098 Uiso 1 1 calc R . . C17 C 0.1696(5) 0.0871(6) 0.5103(10) 0.066(4) Uani 1 1 d . . . H17A H 0.1715 0.1177 0.4746 0.099 Uiso 1 1 calc R . . H17B H 0.1983 0.0880 0.5536 0.099 Uiso 1 1 calc R . . H17C H 0.1364 0.0871 0.5362 0.099 Uiso 1 1 calc R . . C18 C 0.1584(6) -0.0060(6) 0.5166(11) 0.070(4) Uani 1 1 d . . . H18A H 0.1618 -0.0399 0.4898 0.105 Uiso 1 1 calc R . . H18B H 0.1222 -0.0009 0.5301 0.105 Uiso 1 1 calc R . . H18C H 0.1813 -0.0048 0.5678 0.105 Uiso 1 1 calc R . . C20 C -0.0280(5) 0.0141(4) 0.4308(11) 0.065(4) Uani 1 1 d . . . C21 C -0.0837(5) 0.0177(5) 0.4544(13) 0.077(5) Uani 1 1 d . . . H21A H -0.0994 -0.0174 0.4503 0.092 Uiso 1 1 calc R . . H21B H -0.1034 0.0402 0.4134 0.092 Uiso 1 1 calc R . . C22 C -0.0904(6) 0.0392(6) 0.5419(12) 0.075(4) Uani 1 1 d . . . H22A H -0.1277 0.0452 0.5490 0.090 Uiso 1 1 calc R . . H22B H -0.0772 0.0137 0.5842 0.090 Uiso 1 1 calc R . . C23 C -0.0605(6) 0.0899(5) 0.5536(11) 0.067(4) Uani 1 1 d . . . H23A H -0.0617 0.1010 0.6122 0.080 Uiso 1 1 calc R . . H23B H -0.0786 0.1168 0.5184 0.080 Uiso 1 1 calc R . . C24 C -0.0033(5) 0.0879(5) 0.5326(9) 0.056(3) Uani 1 1 d . . . C25 C -0.0028(6) -0.0344(5) 0.4784(16) 0.097(7) Uani 1 1 d . . . H25A H -0.0199 -0.0400 0.5299 0.145 Uiso 1 1 calc R . . H25B H 0.0344 -0.0280 0.4916 0.145 Uiso 1 1 calc R . . H25C H -0.0071 -0.0653 0.4431 0.145 Uiso 1 1 calc R . . C26 C -0.0251(5) 0.0046(5) 0.3387(12) 0.070(4) Uani 1 1 d . . . H26A H -0.0474 0.0296 0.3072 0.105 Uiso 1 1 calc R . . H26B H -0.0370 -0.0308 0.3251 0.105 Uiso 1 1 calc R . . H26C H 0.0109 0.0086 0.3240 0.105 Uiso 1 1 calc R . . C27 C 0.0181(5) 0.1418(6) 0.5307(11) 0.069(4) Uani 1 1 d . . . H27A H 0.0051 0.1590 0.4791 0.103 Uiso 1 1 calc R . . H27B H 0.0562 0.1404 0.5333 0.103 Uiso 1 1 calc R . . H27C H 0.0070 0.1614 0.5784 0.103 Uiso 1 1 calc R . . C28 C 0.0284(6) 0.0576(8) 0.6088(13) 0.082(5) Uani 1 1 d . . . H28A H 0.0657 0.0584 0.6007 0.124 Uiso 1 1 calc R . . H28B H 0.0166 0.0214 0.6102 0.124 Uiso 1 1 calc R . . H28C H 0.0220 0.0746 0.6614 0.124 Uiso 1 1 calc R . . C30 C -0.1696(5) 0.1592(4) 0.2030(9) 0.055(3) Uani 1 1 d . . . C31 C -0.1752(6) 0.1005(5) 0.2198(10) 0.065(3) Uani 1 1 d . . . H31A H -0.1878 0.0829 0.1677 0.078 Uiso 1 1 calc R . . H31B H -0.1407 0.0859 0.2379 0.078 Uiso 1 1 calc R . . C32 C -0.2122(6) 0.0900(5) 0.2851(11) 0.067(4) Uani 1 1 d . . . H32A H -0.2117 0.0525 0.2983 0.080 Uiso 1 1 calc R . . H32B H -0.2479 0.0992 0.2632 0.080 Uiso 1 1 calc R . . C33 C -0.1984(5) 0.1212(5) 0.3657(11) 0.067(4) Uani 1 1 d . . . H33A H -0.2262 0.1164 0.4042 0.081 Uiso 1 1 calc R . . H33B H -0.1656 0.1075 0.3931 0.081 Uiso 1 1 calc R . . C34 C -0.1921(4) 0.1782(4) 0.3483(10) 0.060(3) Uani 1 1 d . . . C35 C -0.2191(5) 0.1777(5) 0.1494(10) 0.062(3) Uani 1 1 d . . . H35A H -0.2197 0.2157 0.1471 0.093 Uiso 1 1 calc R . . H35B H -0.2503 0.1652 0.1745 0.093 Uiso 1 1 calc R . . H35C H -0.2184 0.1637 0.0930 0.093 Uiso 1 1 calc R . . C36 C -0.1241(5) 0.1663(5) 0.1480(9) 0.057(3) Uani 1 1 d . . . H36A H -0.0922 0.1527 0.1769 0.086 Uiso 1 1 calc R . . H36B H -0.1196 0.2033 0.1362 0.086 Uiso 1 1 calc R . . H36C H -0.1313 0.1474 0.0957 0.086 Uiso 1 1 calc R . . C37 C -0.1666(5) 0.2051(4) 0.4268(10) 0.062(3) Uani 1 1 d . . . H37A H -0.1291 0.1982 0.4308 0.093 Uiso 1 1 calc R . . H37B H -0.1819 0.1914 0.4762 0.093 Uiso 1 1 calc R . . H37C H -0.1726 0.2426 0.4230 0.093 Uiso 1 1 calc R . . C38 C -0.2480(5) 0.2038(5) 0.3353(11) 0.067(4) Uani 1 1 d . . . H38A H -0.2681 0.1863 0.2896 0.101 Uiso 1 1 calc R . . H38B H -0.2445 0.2407 0.3220 0.101 Uiso 1 1 calc R . . H38C H -0.2661 0.2003 0.3864 0.101 Uiso 1 1 calc R . . C40 C -0.1871(4) 0.3576(4) 0.2383(11) 0.060(4) Uani 1 1 d . . . C41 C -0.1817(5) 0.4174(4) 0.2165(12) 0.072(4) Uani 1 1 d . . . H41A H -0.2149 0.4351 0.2258 0.086 Uiso 1 1 calc R . . H41B H -0.1543 0.4329 0.2547 0.086 Uiso 1 1 calc R . . C42 C -0.1685(6) 0.4268(5) 0.1279(12) 0.071(4) Uani 1 1 d . . . H42A H -0.1617 0.4642 0.1197 0.086 Uiso 1 1 calc R . . H42B H -0.1983 0.4165 0.0891 0.086 Uiso 1 1 calc R . . C43 C -0.1202(5) 0.3951(5) 0.1096(10) 0.061(3) Uani 1 1 d . . . H43A H -0.1144 0.3988 0.0499 0.073 Uiso 1 1 calc R . . H43B H -0.0896 0.4102 0.1416 0.073 Uiso 1 1 calc R . . C44 C -0.1228(5) 0.3372(5) 0.1301(9) 0.058(3) Uani 1 1 d . . . C45 C -0.1877(5) 0.3529(5) 0.3298(11) 0.066(4) Uani 1 1 d . . . H45A H -0.1864 0.3162 0.3455 0.099 Uiso 1 1 calc R . . H45B H -0.2197 0.3685 0.3479 0.099 Uiso 1 1 calc R . . H45C H -0.1575 0.3710 0.3565 0.099 Uiso 1 1 calc R . . C46 C -0.2399(5) 0.3384(5) 0.1975(13) 0.076(5) Uani 1 1 d . . . H46A H -0.2394 0.3005 0.1929 0.114 Uiso 1 1 calc R . . H46B H -0.2458 0.3537 0.1420 0.114 Uiso 1 1 calc R . . H46C H -0.2680 0.3489 0.2318 0.114 Uiso 1 1 calc R . . C47 C -0.1590(8) 0.3135(6) 0.0570(11) 0.077(4) Uani 1 1 d . . . H47A H -0.1656 0.2768 0.0685 0.115 Uiso 1 1 calc R . . H47B H -0.1420 0.3166 0.0049 0.115 Uiso 1 1 calc R . . H47C H -0.1921 0.3324 0.0522 0.115 Uiso 1 1 calc R . . C48 C -0.0688(7) 0.3144(7) 0.1246(13) 0.080(4) Uani 1 1 d . . . H48A H -0.0472 0.3231 0.1751 0.119 Uiso 1 1 calc R . . H48B H -0.0531 0.3289 0.0761 0.119 Uiso 1 1 calc R . . H48C H -0.0714 0.2766 0.1191 0.119 Uiso 1 1 calc R . . C50 C -0.0156(5) 0.5215(4) 0.3109(10) 0.056(3) Uani 1 1 d . . . C51 C -0.0752(4) 0.5296(5) 0.2886(10) 0.058(3) Uani 1 1 d . . . H51A H -0.0804 0.5593 0.2499 0.070 Uiso 1 1 calc R . . H51B H -0.0900 0.4982 0.2606 0.070 Uiso 1 1 calc R . . C52 C -0.1036(5) 0.5404(6) 0.3685(11) 0.067(4) Uani 1 1 d . . . H52A H -0.0915 0.5738 0.3934 0.080 Uiso 1 1 calc R . . H52B H -0.1415 0.5429 0.3544 0.080 Uiso 1 1 calc R . . C53 C -0.0925(4) 0.4970(6) 0.4301(10) 0.065(3) Uani 1 1 d . . . H53A H -0.1066 0.4640 0.4064 0.077 Uiso 1 1 calc R . . H53B H -0.1100 0.5042 0.4815 0.077 Uiso 1 1 calc R . . C54 C -0.0325(5) 0.4912(5) 0.4520(9) 0.055(3) Uani 1 1 d . . . C55 C 0.0098(5) 0.5769(4) 0.3244(10) 0.059(3) Uani 1 1 d . . . H55A H 0.0451 0.5732 0.3505 0.089 Uiso 1 1 calc R . . H55B H -0.0111 0.5977 0.3604 0.089 Uiso 1 1 calc R . . H55C H 0.0112 0.5943 0.2706 0.089 Uiso 1 1 calc R . . C56 C 0.0065(5) 0.5010(5) 0.2297(9) 0.059(3) Uani 1 1 d . . . H56A H -0.0146 0.4716 0.2082 0.088 Uiso 1 1 calc R . . H56B H 0.0425 0.4897 0.2418 0.088 Uiso 1 1 calc R . . H56C H 0.0054 0.5288 0.1882 0.088 Uiso 1 1 calc R . . C57 C -0.0244(5) 0.4431(6) 0.5036(10) 0.062(3) Uani 1 1 d . . . H57A H -0.0394 0.4132 0.4729 0.093 Uiso 1 1 calc R . . H57B H -0.0414 0.4472 0.5556 0.093 Uiso 1 1 calc R . . H57C H 0.0129 0.4374 0.5162 0.093 Uiso 1 1 calc R . . C58 C -0.0133(6) 0.5385(6) 0.5065(12) 0.075(4) Uani 1 1 d . . . H58A H 0.0246 0.5371 0.5162 0.112 Uiso 1 1 calc R . . H58B H -0.0292 0.5372 0.5598 0.112 Uiso 1 1 calc R . . H58C H -0.0234 0.5708 0.4776 0.112 Uiso 1 1 calc R . . C60 C 0.1653(4) 0.5092(4) 0.4268(10) 0.059(4) Uani 1 1 d . . . C61 C 0.2242(5) 0.5011(6) 0.4506(12) 0.073(4) Uani 1 1 d . . . H61A H 0.2375 0.4749 0.4126 0.088 Uiso 1 1 calc R . . H61B H 0.2425 0.5341 0.4410 0.088 Uiso 1 1 calc R . . C62 C 0.2379(5) 0.4843(5) 0.5373(13) 0.077(5) Uani 1 1 d . . . H62A H 0.2287 0.5118 0.5767 0.092 Uiso 1 1 calc R . . H62B H 0.2757 0.4775 0.5457 0.092 Uiso 1 1 calc R . . C63 C 0.2070(5) 0.4343(5) 0.5524(8) 0.053(3) Uani 1 1 d . . . H63A H 0.2203 0.4060 0.5183 0.064 Uiso 1 1 calc R . . H63B H 0.2130 0.4242 0.6115 0.064 Uiso 1 1 calc R . . C64 C 0.1492(4) 0.4399(5) 0.5314(9) 0.056(3) Uani 1 1 d . . . C65 C 0.1567(4) 0.5152(4) 0.3343(11) 0.063(4) Uani 1 1 d . . . H65A H 0.1676 0.4834 0.3071 0.094 Uiso 1 1 calc R . . H65B H 0.1771 0.5446 0.3161 0.094 Uiso 1 1 calc R . . H65C H 0.1197 0.5215 0.3194 0.094 Uiso 1 1 calc R . . C66 C 0.1468(7) 0.5593(5) 0.4690(16) 0.093(6) Uani 1 1 d . . . H66A H 0.1088 0.5618 0.4612 0.140 Uiso 1 1 calc R . . H66B H 0.1624 0.5897 0.4439 0.140 Uiso 1 1 calc R . . H66C H 0.1574 0.5583 0.5285 0.140 Uiso 1 1 calc R . . C67 C 0.1263(7) 0.4702(6) 0.6020(12) 0.074(4) Uani 1 1 d . . . H67A H 0.1419 0.5049 0.6058 0.111 Uiso 1 1 calc R . . H67B H 0.1339 0.4518 0.6546 0.111 Uiso 1 1 calc R . . H67C H 0.0886 0.4733 0.5907 0.111 Uiso 1 1 calc R . . C68 C 0.1234(6) 0.3858(5) 0.5341(10) 0.063(3) Uani 1 1 d . . . H68A H 0.1405 0.3620 0.4973 0.094 Uiso 1 1 calc R . . H68B H 0.0865 0.3887 0.5157 0.094 Uiso 1 1 calc R . . H68C H 0.1269 0.3724 0.5911 0.094 Uiso 1 1 calc R . . C70 C 0.3251(4) 0.3419(5) 0.3417(10) 0.056(3) Uani 1 1 d . . . C71 C 0.3321(5) 0.3985(5) 0.3637(10) 0.063(3) Uani 1 1 d . . . H71A H 0.3638 0.4029 0.4014 0.075 Uiso 1 1 calc R . . H71B H 0.3020 0.4107 0.3931 0.075 Uiso 1 1 calc R . . C72 C 0.3370(6) 0.4326(4) 0.2817(11) 0.066(4) Uani 1 1 d . . . H72A H 0.3398 0.4698 0.2967 0.079 Uiso 1 1 calc R . . H72B H 0.3688 0.4226 0.2548 0.079 Uiso 1 1 calc R . . C73 C 0.2898(6) 0.4240(4) 0.2220(9) 0.058(3) Uani 1 1 d . . . H73A H 0.2935 0.4443 0.1706 0.070 Uiso 1 1 calc R . . H73B H 0.2583 0.4365 0.2476 0.070 Uiso 1 1 calc R . . C74 C 0.2836(5) 0.3652(4) 0.2001(10) 0.059(3) Uani 1 1 d . . . C75 C 0.3791(5) 0.3175(5) 0.3195(13) 0.077(5) Uani 1 1 d . . . H75A H 0.3776 0.2796 0.3246 0.115 Uiso 1 1 calc R . . H75B H 0.4071 0.3310 0.3578 0.115 Uiso 1 1 calc R . . H75C H 0.3859 0.3268 0.2623 0.115 Uiso 1 1 calc R . . C76 C 0.3091(6) 0.3132(4) 0.4183(11) 0.068(4) Uani 1 1 d . . . H76A H 0.2753 0.3262 0.4333 0.102 Uiso 1 1 calc R . . H76B H 0.3352 0.3190 0.4645 0.102 Uiso 1 1 calc R . . H76C H 0.3065 0.2759 0.4063 0.102 Uiso 1 1 calc R . . C77 C 0.2311(6) 0.3578(5) 0.1503(9) 0.061(3) Uani 1 1 d . . . H77A H 0.2369 0.3513 0.0919 0.091 Uiso 1 1 calc R . . H77B H 0.2099 0.3892 0.1546 0.091 Uiso 1 1 calc R . . H77C H 0.2128 0.3281 0.1727 0.091 Uiso 1 1 calc R . . C78 C 0.3240(7) 0.3507(5) 0.1426(10) 0.068(4) Uani 1 1 d . . . H78A H 0.3462 0.3808 0.1338 0.102 Uiso 1 1 calc R . . H78B H 0.3071 0.3395 0.0893 0.102 Uiso 1 1 calc R . . H78C H 0.3454 0.3223 0.1671 0.102 Uiso 1 1 calc R . . C80 C 0.3065(4) 0.1635(6) 0.2186(10) 0.063(3) Uani 1 1 d . . . C81 C 0.3014(5) 0.1071(4) 0.1951(12) 0.071(4) Uani 1 1 d . . . H81A H 0.2810 0.0892 0.2362 0.085 Uiso 1 1 calc R . . H81B H 0.3365 0.0914 0.1983 0.085 Uiso 1 1 calc R . . C82 C 0.2756(5) 0.0976(6) 0.1088(12) 0.071(4) Uani 1 1 d . . . H82A H 0.2695 0.0599 0.1005 0.086 Uiso 1 1 calc R . . H82B H 0.2987 0.1097 0.0663 0.086 Uiso 1 1 calc R . . C83 C 0.2225(6) 0.1275(5) 0.0990(11) 0.066(4) Uani 1 1 d . . . H83A H 0.2080 0.1247 0.0407 0.079 Uiso 1 1 calc R . . H83B H 0.1977 0.1110 0.1349 0.079 Uiso 1 1 calc R . . C84 C 0.2281(5) 0.1839(5) 0.1217(9) 0.057(3) Uani 1 1 d . . . C85 C 0.3530(5) 0.1880(5) 0.1723(12) 0.072(4) Uani 1 1 d . . . H85A H 0.3488 0.1791 0.1131 0.108 Uiso 1 1 calc R . . H85B H 0.3861 0.1740 0.1964 0.108 Uiso 1 1 calc R . . H85C H 0.3528 0.2258 0.1787 0.108 Uiso 1 1 calc R . . C86 C 0.3220(6) 0.1707(5) 0.3127(10) 0.065(3) Uani 1 1 d . . . H86A H 0.2927 0.1608 0.3449 0.098 Uiso 1 1 calc R . . H86B H 0.3309 0.2072 0.3237 0.098 Uiso 1 1 calc R . . H86C H 0.3521 0.1488 0.3288 0.098 Uiso 1 1 calc R . . C87 C 0.2504(7) 0.2136(6) 0.0465(11) 0.071(4) Uani 1 1 d . . . H87A H 0.2780 0.1928 0.0242 0.107 Uiso 1 1 calc R . . H87B H 0.2645 0.2472 0.0656 0.107 Uiso 1 1 calc R . . H87C H 0.2224 0.2191 0.0029 0.107 Uiso 1 1 calc R . . C88 C 0.1733(5) 0.2073(5) 0.1260(10) 0.057(3) Uani 1 1 d . . . H88A H 0.1571 0.1929 0.1741 0.086 Uiso 1 1 calc R . . H88B H 0.1520 0.1987 0.0751 0.086 Uiso 1 1 calc R . . H88C H 0.1760 0.2451 0.1316 0.086 Uiso 1 1 calc R . . C91 C 0.0564(4) 0.1455(4) 0.3046(9) 0.053(3) Uani 1 1 d . . . H91A H 0.0334 0.1700 0.3317 0.063 Uiso 1 1 calc R . . H91B H 0.0906 0.1627 0.3026 0.063 Uiso 1 1 calc R . . C92 C 0.0336(6) 0.1380(5) 0.2131(10) 0.063(3) Uani 1 1 d . . . H92A H 0.0583 0.1165 0.1838 0.076 Uiso 1 1 calc R . . H92B H 0.0008 0.1180 0.2143 0.076 Uiso 1 1 calc R . . C93 C 0.0221(7) 0.1871(7) 0.1615(11) 0.076(4) Uani 1 1 d . . . H93A H -0.0046 0.2074 0.1884 0.091 Uiso 1 1 calc R . . H93B H 0.0542 0.2084 0.1638 0.091 Uiso 1 1 calc R . . C94 C 0.0035(9) 0.1796(9) 0.0702(11) 0.092(6) Uani 1 1 d . . . H94A H -0.0035 0.2136 0.0443 0.137 Uiso 1 1 calc R . . H94B H -0.0284 0.1589 0.0665 0.137 Uiso 1 1 calc R . . H94C H 0.0304 0.1617 0.0413 0.137 Uiso 1 1 calc R . . C101 C -0.0497(4) 0.2686(4) 0.3551(9) 0.052(3) Uani 1 1 d . . . H10A H -0.0323 0.2343 0.3570 0.062 Uiso 1 1 calc R . . H10B H -0.0267 0.2930 0.3277 0.062 Uiso 1 1 calc R . . C102 C -0.0531(5) 0.2869(6) 0.4442(12) 0.071(4) Uani 1 1 d . . . H10C H -0.0731 0.2606 0.4736 0.086 Uiso 1 1 calc R . . H10D H -0.0734 0.3195 0.4429 0.086 Uiso 1 1 calc R . . C103 C -0.0015(6) 0.2966(6) 0.4961(11) 0.072(4) Uani 1 1 d . . . H10E H 0.0202 0.2649 0.4941 0.086 Uiso 1 1 calc R . . H10F H 0.0173 0.3250 0.4697 0.086 Uiso 1 1 calc R . . C104 C -0.0066(9) 0.3105(11) 0.5858(13) 0.099(6) Uani 1 1 d . . . H10G H 0.0278 0.3179 0.6128 0.149 Uiso 1 1 calc R . . H10H H -0.0224 0.2815 0.6140 0.149 Uiso 1 1 calc R . . H10I H -0.0287 0.3414 0.5888 0.149 Uiso 1 1 calc R . . C111 C 0.0696(4) 0.3763(3) 0.3096(9) 0.052(3) Uani 1 1 d . . . H11C H 0.0980 0.3545 0.3351 0.062 Uiso 1 1 calc R . . H11D H 0.0367 0.3571 0.3155 0.062 Uiso 1 1 calc R . . C112 C 0.0769(7) 0.3797(4) 0.2204(10) 0.066(4) Uani 1 1 d . . . H11E H 0.1085 0.4007 0.2129 0.079 Uiso 1 1 calc R . . H11F H 0.0469 0.3984 0.1928 0.079 Uiso 1 1 calc R . . C113 C 0.0826(6) 0.3268(6) 0.1763(10) 0.067(3) Uani 1 1 d . . . H11G H 0.0525 0.3046 0.1872 0.080 Uiso 1 1 calc R . . H11H H 0.1144 0.3093 0.2001 0.080 Uiso 1 1 calc R . . C114 C 0.0858(10) 0.3322(7) 0.0793(12) 0.092(6) Uani 1 1 d . . . H11I H 0.0842 0.2977 0.0538 0.138 Uiso 1 1 calc R . . H11J H 0.1186 0.3492 0.0679 0.138 Uiso 1 1 calc R . . H11K H 0.0565 0.3532 0.0562 0.138 Uiso 1 1 calc R . . C121 C 0.1799(4) 0.2558(5) 0.3476(9) 0.052(3) Uani 1 1 d . . . H12C H 0.1604 0.2889 0.3415 0.063 Uiso 1 1 calc R . . H12D H 0.1567 0.2283 0.3235 0.063 Uiso 1 1 calc R . . C122 C 0.1877(5) 0.2452(6) 0.4370(11) 0.065(4) Uani 1 1 d . . . H12E H 0.2070 0.2748 0.4638 0.078 Uiso 1 1 calc R . . H12F H 0.2100 0.2141 0.4450 0.078 Uiso 1 1 calc R . . C123 C 0.1381(6) 0.2365(6) 0.4822(11) 0.071(4) Uani 1 1 d . . . H12G H 0.1141 0.2658 0.4687 0.085 Uiso 1 1 calc R . . H12H H 0.1210 0.2045 0.4597 0.085 Uiso 1 1 calc R . . C124 C 0.1448(7) 0.2317(8) 0.5715(13) 0.089(5) Uani 1 1 d . . . H12I H 0.1125 0.2417 0.5958 0.133 Uiso 1 1 calc R . . H12J H 0.1731 0.2545 0.5929 0.133 Uiso 1 1 calc R . . H12K H 0.1533 0.1956 0.5863 0.133 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 K1 0.0454(13) 0.0298(11) 0.107(2) 0.0064(11) 0.0137(12) 0.0031(9) K2 0.0356(11) 0.0351(11) 0.101(2) 0.0035(11) 0.0075(11) -0.0030(9) K3 0.0445(12) 0.0284(10) 0.103(2) -0.0046(11) -0.0014(12) -0.0003(9) K4 0.0412(12) 0.0441(13) 0.108(2) -0.0153(13) 0.0178(12) -0.0069(10) Mg1 0.0325(16) 0.0203(14) 0.105(3) 0.0016(15) 0.0152(16) 0.0018(12) Mg2 0.0278(15) 0.0268(16) 0.094(3) -0.0005(15) 0.0060(15) -0.0061(12) Mg3 0.0320(15) 0.0234(14) 0.085(3) -0.0018(14) 0.0022(14) -0.0001(12) Mg4 0.0306(16) 0.0282(16) 0.090(3) -0.0020(15) 0.0085(15) -0.0051(12) N1 0.045(5) 0.023(4) 0.096(8) 0.000(4) 0.010(5) 0.020(4) N2 0.042(5) 0.026(4) 0.096(8) 0.008(4) 0.011(5) -0.001(4) N3 0.038(5) 0.071(7) 0.081(7) -0.014(5) 0.010(4) -0.028(5) N4 0.037(4) 0.017(3) 0.103(8) 0.001(4) 0.007(4) 0.007(3) N5 0.035(4) 0.039(5) 0.085(7) -0.006(4) 0.012(4) 0.005(4) N6 0.037(4) 0.016(3) 0.084(7) -0.002(3) 0.004(4) -0.007(3) N7 0.028(4) 0.020(4) 0.111(8) 0.002(4) 0.011(4) 0.002(3) N8 0.033(4) 0.029(4) 0.077(6) -0.006(4) 0.007(4) 0.006(3) C10 0.039(6) 0.033(5) 0.092(9) -0.011(5) 0.010(5) 0.003(4) C11 0.035(6) 0.050(7) 0.112(12) -0.009(7) 0.017(6) 0.008(5) C12 0.030(5) 0.055(7) 0.108(11) -0.006(7) 0.006(5) 0.006(5) C13 0.042(6) 0.052(7) 0.083(9) -0.005(6) 0.009(5) 0.010(5) C14 0.037(5) 0.033(5) 0.106(10) 0.006(5) 0.003(5) 0.012(4) C15 0.039(6) 0.057(7) 0.102(11) -0.018(7) 0.012(6) 0.000(5) C16 0.057(7) 0.027(5) 0.113(11) -0.007(6) 0.017(7) -0.007(5) C17 0.045(6) 0.059(8) 0.094(10) -0.012(7) 0.002(6) 0.022(6) C18 0.050(7) 0.058(8) 0.103(12) 0.023(7) 0.009(7) 0.013(6) C20 0.043(6) 0.020(5) 0.132(13) 0.003(5) 0.012(6) -0.010(4) C21 0.043(6) 0.033(6) 0.158(16) 0.002(7) 0.028(7) -0.016(5) C22 0.055(7) 0.048(7) 0.126(13) 0.025(7) 0.032(8) 0.007(6) C23 0.067(8) 0.040(6) 0.098(10) 0.012(6) 0.033(7) 0.009(6) C24 0.053(6) 0.041(6) 0.074(8) 0.012(5) 0.017(5) 0.013(5) C25 0.046(7) 0.026(6) 0.22(2) 0.010(8) 0.024(10) -0.002(5) C26 0.030(5) 0.034(6) 0.149(15) -0.001(7) 0.022(6) -0.004(4) C27 0.038(6) 0.061(8) 0.108(12) -0.024(7) 0.009(6) 0.010(5) C28 0.048(8) 0.088(12) 0.111(14) -0.004(9) 0.007(7) 0.009(7) C30 0.055(7) 0.020(4) 0.089(9) -0.004(5) -0.005(6) -0.006(4) C31 0.078(9) 0.026(5) 0.091(10) 0.004(5) 0.007(7) -0.009(5) C32 0.060(8) 0.031(5) 0.109(12) 0.003(6) 0.009(7) 0.001(5) C33 0.049(7) 0.029(5) 0.124(13) 0.000(6) 0.001(7) -0.010(5) C34 0.030(5) 0.030(5) 0.122(11) 0.018(6) 0.025(6) -0.003(4) C35 0.053(7) 0.037(6) 0.094(10) 0.002(5) -0.010(6) -0.011(5) C36 0.058(7) 0.042(6) 0.072(8) 0.004(5) 0.008(6) -0.017(5) C37 0.047(6) 0.030(5) 0.111(11) -0.009(5) 0.019(6) -0.017(4) C38 0.036(6) 0.040(6) 0.128(13) 0.006(6) 0.025(6) -0.008(5) C40 0.022(5) 0.025(5) 0.134(13) -0.005(5) 0.010(5) 0.000(4) C41 0.038(6) 0.025(5) 0.152(15) 0.006(6) 0.012(7) 0.007(4) C42 0.062(8) 0.032(6) 0.120(13) 0.015(6) 0.001(7) 0.004(5) C43 0.054(7) 0.046(7) 0.084(9) -0.001(6) 0.010(6) -0.013(5) C44 0.058(7) 0.035(6) 0.084(9) 0.016(5) 0.023(6) 0.012(5) C45 0.036(6) 0.031(5) 0.134(14) -0.003(6) 0.021(6) 0.000(4) C46 0.031(6) 0.037(6) 0.160(16) 0.006(7) 0.005(7) 0.000(4) C47 0.107(13) 0.048(7) 0.075(10) 0.007(6) 0.001(8) -0.010(7) C48 0.058(8) 0.071(10) 0.112(13) 0.005(9) 0.026(8) 0.003(7) C50 0.048(6) 0.018(4) 0.099(10) 0.004(5) -0.018(6) -0.007(4) C51 0.034(5) 0.035(5) 0.104(10) 0.002(5) -0.010(5) 0.003(4) C52 0.034(6) 0.055(7) 0.112(12) -0.007(7) 0.006(6) 0.022(5) C53 0.027(5) 0.073(8) 0.095(10) -0.009(7) 0.007(5) 0.001(5) C54 0.036(5) 0.038(5) 0.091(9) -0.013(5) 0.005(5) 0.003(4) C55 0.054(7) 0.020(4) 0.101(10) 0.003(5) -0.005(6) 0.001(4) C56 0.055(7) 0.055(7) 0.066(8) 0.012(5) -0.003(5) -0.004(5) C57 0.044(6) 0.057(7) 0.086(9) -0.004(6) 0.013(6) 0.010(5) C58 0.062(8) 0.062(9) 0.099(11) -0.035(8) 0.003(7) 0.012(7) C60 0.031(5) 0.016(4) 0.129(12) 0.012(5) 0.003(5) -0.012(4) C61 0.039(6) 0.046(7) 0.132(14) -0.002(7) -0.012(7) 0.008(5) C62 0.044(7) 0.044(7) 0.138(15) -0.007(7) -0.023(8) -0.004(5) C63 0.047(6) 0.041(6) 0.071(8) 0.000(5) 0.003(5) 0.002(5) C64 0.032(5) 0.047(6) 0.089(9) 0.010(5) -0.003(5) 0.002(4) C65 0.025(5) 0.028(5) 0.134(13) 0.004(6) 0.006(6) -0.007(4) C66 0.062(9) 0.026(6) 0.19(2) -0.018(8) -0.009(10) 0.011(6) C67 0.059(8) 0.060(8) 0.104(12) -0.002(7) 0.009(7) 0.007(6) C68 0.066(8) 0.037(6) 0.085(9) 0.020(5) 0.001(6) -0.002(5) C70 0.032(5) 0.040(6) 0.095(10) -0.011(5) -0.005(5) -0.010(4) C71 0.044(6) 0.047(7) 0.097(10) -0.002(6) 0.005(6) -0.008(5) C72 0.061(7) 0.026(5) 0.110(11) 0.000(6) -0.003(7) -0.009(5) C73 0.070(8) 0.025(5) 0.079(9) -0.001(5) 0.005(6) 0.000(5) C74 0.050(6) 0.031(5) 0.097(10) 0.003(5) 0.011(6) -0.019(5) C75 0.039(6) 0.042(7) 0.149(15) -0.010(7) 0.015(7) -0.003(5) C76 0.074(9) 0.024(5) 0.107(11) 0.007(5) 0.004(7) -0.010(5) C77 0.060(7) 0.052(7) 0.068(8) 0.008(5) -0.004(6) -0.015(6) C78 0.087(10) 0.047(7) 0.073(9) -0.004(6) 0.026(7) -0.011(6) C80 0.025(5) 0.072(8) 0.092(10) 0.017(7) 0.005(5) 0.014(5) C81 0.044(6) 0.022(5) 0.147(14) -0.012(6) 0.013(7) 0.006(4) C82 0.049(7) 0.052(7) 0.116(12) -0.023(7) 0.023(7) 0.005(6) C83 0.054(7) 0.034(6) 0.110(11) -0.009(6) 0.018(7) -0.004(5) C84 0.044(6) 0.057(7) 0.070(8) -0.015(6) 0.009(5) 0.001(5) C85 0.037(6) 0.041(6) 0.139(14) -0.016(7) 0.014(7) -0.004(5) C86 0.058(7) 0.043(6) 0.094(10) -0.003(6) -0.003(6) 0.014(5) C87 0.077(9) 0.045(7) 0.094(11) 0.004(6) 0.020(8) -0.013(6) C88 0.039(5) 0.037(5) 0.096(10) -0.004(5) -0.003(5) 0.006(4) C91 0.032(5) 0.034(5) 0.093(9) 0.006(5) 0.011(5) 0.007(4) C92 0.063(8) 0.042(6) 0.088(10) 0.008(6) 0.029(7) 0.020(5) C93 0.068(9) 0.074(9) 0.089(11) 0.019(8) 0.030(8) 0.023(7) C94 0.106(14) 0.106(15) 0.066(10) -0.001(9) 0.028(9) 0.020(11) C101 0.033(5) 0.030(5) 0.092(9) 0.005(5) 0.001(5) -0.006(4) C102 0.031(6) 0.067(9) 0.115(12) 0.010(8) -0.003(6) -0.015(5) C103 0.051(7) 0.060(8) 0.101(12) 0.013(7) -0.015(7) -0.017(6) C104 0.079(11) 0.124(18) 0.092(13) 0.013(11) -0.011(9) -0.032(12) C111 0.036(5) 0.013(4) 0.106(10) -0.006(4) -0.003(5) 0.009(3) C112 0.082(9) 0.027(5) 0.086(10) -0.005(5) -0.018(7) 0.012(5) C113 0.065(8) 0.053(7) 0.082(10) -0.008(6) -0.001(7) 0.001(6) C114 0.120(16) 0.065(10) 0.088(12) -0.008(8) -0.014(10) 0.038(10) C121 0.031(5) 0.041(6) 0.085(9) -0.003(5) 0.009(5) -0.002(4) C122 0.027(5) 0.058(7) 0.109(11) -0.009(7) 0.008(6) 0.003(5) C123 0.054(8) 0.059(8) 0.101(12) -0.008(7) 0.025(7) -0.010(6) C124 0.055(8) 0.095(12) 0.118(15) -0.022(10) 0.018(8) -0.024(8) _geom_special_details ; All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell s.u.'s are taken into account individually in the estimation of s.u.'s in distances, angles and torsion angles; correlations between s.u.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell s.u.'s is used for estimating s.u.'s 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 K1 N8 2.957(10) . ? K1 N1 2.969(11) . ? K1 C121 3.158(12) . ? K1 C91 3.345(11) . ? K1 C84 3.489(15) . ? K1 C122 3.501(15) . ? K1 C14 3.536(14) . ? K1 Mg4 3.665(4) . ? K1 Mg1 3.703(4) . ? K2 N3 2.984(13) . ? K2 N2 3.007(11) . ? K2 C91 3.116(11) . ? K2 C92 3.312(13) . ? K2 C101 3.349(11) . ? K2 C30 3.523(13) . ? K2 Mg2 3.655(4) . ? K2 Mg1 3.665(4) . ? K3 N4 2.970(10) . ? K3 N5 2.984(10) . ? K3 C101 3.157(11) . ? K3 C111 3.240(11) . ? K3 C102 3.408(17) . ? K3 C44 3.469(16) . ? K3 C43 3.481(16) . ? K3 Mg3 3.642(4) . ? K3 Mg2 3.691(4) . ? K4 N7 2.957(9) . ? K4 N6 3.012(9) . ? K4 C111 3.169(11) . ? K4 C121 3.232(12) . ? K4 C112 3.491(15) . ? K4 C74 3.521(15) . ? K4 Mg4 3.649(5) . ? K4 Mg3 3.719(4) . ? Mg1 N1 2.042(10) . ? Mg1 N2 2.055(11) . ? Mg1 C91 2.179(12) . ? Mg2 N4 2.019(10) . ? Mg2 N3 2.022(12) . ? Mg2 C101 2.201(12) . ? Mg3 N6 2.029(10) . ? Mg3 N5 2.038(10) . ? Mg3 C111 2.174(11) . ? Mg4 N7 2.042(9) . ? Mg4 N8 2.056(9) . ? Mg4 C121 2.208(12) . ? N1 C10 1.473(16) . ? N1 C14 1.475(19) . ? N2 C24 1.503(18) . ? N2 C20 1.508(14) . ? N3 C30 1.491(17) . ? N3 C34 1.510(16) . ? N4 C44 1.476(18) . ? N4 C40 1.508(13) . ? N5 C50 1.466(16) . ? N5 C54 1.487(17) . ? N6 C64 1.484(18) . ? N6 C60 1.505(11) . ? N7 C70 1.490(16) . ? N7 C74 1.504(18) . ? N8 C84 1.502(17) . ? N8 C80 1.506(13) . ? C10 C11 1.538(15) . ? C10 C16 1.549(16) . ? C10 C15 1.55(2) . ? C11 C12 1.53(2) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 C13 1.544(19) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 C14 1.546(16) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 C18 1.541(19) . ? C14 C17 1.550(19) . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C20 C26 1.51(3) . ? C20 C21 1.516(18) . ? C20 C25 1.58(2) . ? C21 C22 1.54(3) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 C23 1.52(2) . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C23 C24 1.537(18) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C24 C27 1.50(2) . ? C24 C28 1.63(2) . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C30 C36 1.532(19) . ? C30 C31 1.545(14) . ? C30 C35 1.564(18) . ? C31 C32 1.50(2) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C32 C33 1.55(2) . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C33 C34 1.507(15) . ? C33 H33A 0.9900 . ? C33 H33B 0.9900 . ? C34 C37 1.55(2) . ? C34 C38 1.585(17) . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? C40 C45 1.48(2) . ? C40 C46 1.549(17) . ? C40 C41 1.588(15) . ? C41 C42 1.51(3) . ? C41 H41A 0.9900 . ? C41 H41B 0.9900 . ? C42 C43 1.54(2) . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? C43 C44 1.530(17) . ? C43 H43A 0.9900 . ? C43 H43B 0.9900 . ? C44 C48 1.52(2) . ? C44 C47 1.57(2) . ? C45 H45A 0.9800 . ? C45 H45B 0.9800 . ? C45 H45C 0.9800 . ? C46 H46A 0.9800 . ? C46 H46B 0.9800 . ? C46 H46C 0.9800 . ? C47 H47A 0.9800 . ? C47 H47B 0.9800 . ? C47 H47C 0.9800 . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C50 C56 1.56(2) . ? C50 C51 1.565(16) . ? C50 C55 1.580(14) . ? C51 C52 1.55(2) . ? C51 H51A 0.9900 . ? C51 H51B 0.9900 . ? C52 C53 1.51(2) . ? C52 H52A 0.9900 . ? C52 H52B 0.9900 . ? C53 C54 1.569(16) . ? C53 H53A 0.9900 . ? C53 H53B 0.9900 . ? C54 C57 1.50(2) . ? C54 C58 1.562(17) . ? C55 H55A 0.9800 . ? C55 H55B 0.9800 . ? C55 H55C 0.9800 . ? C56 H56A 0.9800 . ? C56 H56B 0.9800 . ? C56 H56C 0.9800 . ? C57 H57A 0.9800 . ? C57 H57B 0.9800 . ? C57 H57C 0.9800 . ? C58 H58A 0.9800 . ? C58 H58B 0.9800 . ? C58 H58C 0.9800 . ? C60 C65 1.50(2) . ? C60 C66 1.551(19) . ? C60 C61 1.552(16) . ? C61 C62 1.48(3) . ? C61 H61A 0.9900 . ? C61 H61B 0.9900 . ? C62 C63 1.543(18) . ? C62 H62A 0.9900 . ? C62 H62B 0.9900 . ? C63 C64 1.509(16) . ? C63 H63A 0.9900 . ? C63 H63B 0.9900 . ? C64 C67 1.53(2) . ? C64 C68 1.546(17) . ? C65 H65A 0.9800 . ? C65 H65B 0.9800 . ? C65 H65C 0.9800 . ? C66 H66A 0.9800 . ? C66 H66B 0.9800 . ? C66 H66C 0.9800 . ? C67 H67A 0.9800 . ? C67 H67B 0.9800 . ? C67 H67C 0.9800 . ? C68 H68A 0.9800 . ? C68 H68B 0.9800 . ? C68 H68C 0.9800 . ? C70 C71 1.509(17) . ? C70 C76 1.52(2) . ? C70 C75 1.593(18) . ? C71 C72 1.60(2) . ? C71 H71A 0.9900 . ? C71 H71B 0.9900 . ? C72 C73 1.51(2) . ? C72 H72A 0.9900 . ? C72 H72B 0.9900 . ? C73 C74 1.561(14) . ? C73 H73A 0.9900 . ? C73 H73B 0.9900 . ? C74 C78 1.49(2) . ? C74 C77 1.536(19) . ? C75 H75A 0.9800 . ? C75 H75B 0.9800 . ? C75 H75C 0.9800 . ? C76 H76A 0.9800 . ? C76 H76B 0.9800 . ? C76 H76C 0.9800 . ? C77 H77A 0.9800 . ? C77 H77B 0.9800 . ? C77 H77C 0.9800 . ? C78 H78A 0.9800 . ? C78 H78B 0.9800 . ? C78 H78C 0.9800 . ? C80 C81 1.50(2) . ? C80 C86 1.55(2) . ? C80 C85 1.589(19) . ? C81 C82 1.52(3) . ? C81 H81A 0.9900 . ? C81 H81B 0.9900 . ? C82 C83 1.569(19) . ? C82 H82A 0.9900 . ? C82 H82B 0.9900 . ? C83 C84 1.502(17) . ? C83 H83A 0.9900 . ? C83 H83B 0.9900 . ? C84 C88 1.542(16) . ? C84 C87 1.58(2) . ? C85 H85A 0.9800 . ? C85 H85B 0.9800 . ? C85 H85C 0.9800 . ? C86 H86A 0.9800 . ? C86 H86B 0.9800 . ? C86 H86C 0.9800 . ? C87 H87A 0.9800 . ? C87 H87B 0.9800 . ? C87 H87C 0.9800 . ? C88 H88A 0.9800 . ? C88 H88B 0.9800 . ? C88 H88C 0.9800 . ? C91 C92 1.56(2) . ? C91 H91A 0.9900 . ? C91 H91B 0.9900 . ? C92 C93 1.53(2) . ? C92 H92A 0.9900 . ? C92 H92B 0.9900 . ? C93 C94 1.53(3) . ? C93 H93A 0.9900 . ? C93 H93B 0.9900 . ? C94 H94A 0.9800 . ? C94 H94B 0.9800 . ? C94 H94C 0.9800 . ? C101 C102 1.52(2) . ? C101 H10A 0.9900 . ? C101 H10B 0.9900 . ? C102 C103 1.540(18) . ? C102 H10C 0.9900 . ? C102 H10D 0.9900 . ? C103 C104 1.51(3) . ? C103 H10E 0.9900 . ? C103 H10F 0.9900 . ? C104 H10G 0.9800 . ? C104 H10H 0.9800 . ? C104 H10I 0.9800 . ? C111 C112 1.47(2) . ? C111 H11C 0.9900 . ? C111 H11D 0.9900 . ? C112 C113 1.549(18) . ? C112 H11E 0.9900 . ? C112 H11F 0.9900 . ? C113 C114 1.58(3) . ? C113 H11G 0.9900 . ? C113 H11H 0.9900 . ? C114 H11I 0.9800 . ? C114 H11J 0.9800 . ? C114 H11K 0.9800 . ? C121 C122 1.47(2) . ? C121 H12C 0.9900 . ? C121 H12D 0.9900 . ? C122 C123 1.534(19) . ? C122 H12E 0.9900 . ? C122 H12F 0.9900 . ? C123 C124 1.44(3) . ? C123 H12G 0.9900 . ? C123 H12H 0.9900 . ? C124 H12I 0.9800 . ? C124 H12J 0.9800 . ? C124 H12K 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N8 K1 N1 156.9(3) . . ? N8 K1 C121 70.4(3) . . ? N1 K1 C121 132.3(3) . . ? N8 K1 C91 127.6(3) . . ? N1 K1 C91 67.9(3) . . ? C121 K1 C91 82.4(3) . . ? N8 K1 C84 25.3(3) . . ? N1 K1 C84 142.5(3) . . ? C121 K1 C84 81.5(3) . . ? C91 K1 C84 109.5(3) . . ? N8 K1 C122 87.1(3) . . ? N1 K1 C122 113.1(4) . . ? C121 K1 C122 24.8(4) . . ? C91 K1 C122 85.4(3) . . ? C84 K1 C122 103.7(3) . . ? N8 K1 C14 146.6(3) . . ? N1 K1 C14 24.2(3) . . ? C121 K1 C14 123.7(4) . . ? C91 K1 C14 85.7(3) . . ? C84 K1 C14 152.8(3) . . ? C122 K1 C14 99.7(4) . . ? N8 K1 Mg4 34.10(18) . . ? N1 K1 Mg4 166.1(3) . . ? C121 K1 Mg4 36.8(2) . . ? C91 K1 Mg4 111.4(2) . . ? C84 K1 Mg4 51.4(2) . . ? C122 K1 Mg4 53.6(3) . . ? C14 K1 Mg4 144.6(3) . . ? N8 K1 Mg1 162.1(2) . . ? N1 K1 Mg1 33.39(18) . . ? C121 K1 Mg1 105.7(2) . . ? C91 K1 Mg1 35.6(2) . . ? C84 K1 Mg1 138.7(2) . . ? C122 K1 Mg1 95.5(2) . . ? C14 K1 Mg1 50.4(2) . . ? Mg4 K1 Mg1 141.62(11) . . ? N3 K2 N2 154.6(3) . . ? N3 K2 C91 135.4(3) . . ? N2 K2 C91 70.0(3) . . ? N3 K2 C92 115.0(4) . . ? N2 K2 C92 88.1(3) . . ? C91 K2 C92 27.9(4) . . ? N3 K2 C101 68.4(3) . . ? N2 K2 C101 125.3(3) . . ? C91 K2 C101 83.4(3) . . ? C92 K2 C101 89.2(3) . . ? N3 K2 C30 24.8(3) . . ? N2 K2 C30 146.9(3) . . ? C91 K2 C30 127.1(4) . . ? C92 K2 C30 100.5(4) . . ? C101 K2 C30 87.0(3) . . ? N3 K2 Mg2 33.6(2) . . ? N2 K2 Mg2 159.9(2) . . ? C91 K2 Mg2 107.5(2) . . ? C92 K2 Mg2 97.9(2) . . ? C101 K2 Mg2 36.3(2) . . ? C30 K2 Mg2 50.84(18) . . ? N3 K2 Mg1 170.1(3) . . ? N2 K2 Mg1 34.1(2) . . ? C91 K2 Mg1 36.4(2) . . ? C92 K2 Mg1 55.2(3) . . ? C101 K2 Mg1 110.4(2) . . ? C30 K2 Mg1 148.2(3) . . ? Mg2 K2 Mg1 142.27(10) . . ? N4 K3 N5 155.1(3) . . ? N4 K3 C101 69.4(3) . . ? N5 K3 C101 133.8(3) . . ? N4 K3 C111 131.0(3) . . ? N5 K3 C111 69.3(2) . . ? C101 K3 C111 83.1(3) . . ? N4 K3 C102 85.2(3) . . ? N5 K3 C102 113.1(4) . . ? C101 K3 C102 26.5(4) . . ? C111 K3 C102 87.1(3) . . ? N4 K3 C44 25.0(3) . . ? N5 K3 C44 143.2(3) . . ? C101 K3 C44 81.8(3) . . ? C111 K3 C44 114.7(3) . . ? C102 K3 C44 103.8(3) . . ? N4 K3 C43 44.6(3) . . ? N5 K3 C43 118.0(3) . . ? C101 K3 C43 107.1(3) . . ? C111 K3 C43 115.4(4) . . ? C102 K3 C43 128.7(3) . . ? C44 K3 C43 25.4(3) . . ? N4 K3 Mg3 166.5(2) . . ? N5 K3 Mg3 34.02(19) . . ? C101 K3 Mg3 107.1(2) . . ? C111 K3 Mg3 36.24(19) . . ? C102 K3 Mg3 96.7(2) . . ? C44 K3 Mg3 143.6(2) . . ? C43 K3 Mg3 129.3(2) . . ? N4 K3 Mg2 33.09(19) . . ? N5 K3 Mg2 165.8(3) . . ? C101 K3 Mg2 36.5(2) . . ? C111 K3 Mg2 112.06(18) . . ? C102 K3 Mg2 53.8(3) . . ? C44 K3 Mg2 50.2(2) . . ? C43 K3 Mg2 74.8(2) . . ? Mg3 K3 Mg2 142.81(11) . . ? N7 K4 N6 155.8(3) . . ? N7 K4 C111 134.7(3) . . ? N6 K4 C111 68.2(3) . . ? N7 K4 C121 69.6(3) . . ? N6 K4 C121 129.6(3) . . ? C111 K4 C121 82.6(3) . . ? N7 K4 C112 114.7(4) . . ? N6 K4 C112 84.4(3) . . ? C111 K4 C112 24.9(4) . . ? C121 K4 C112 85.0(3) . . ? N7 K4 C74 24.9(3) . . ? N6 K4 C74 143.4(3) . . ? C111 K4 C74 124.4(4) . . ? C121 K4 C74 87.0(3) . . ? C112 K4 C74 100.1(4) . . ? N7 K4 Mg4 34.00(17) . . ? N6 K4 Mg4 165.8(2) . . ? C111 K4 Mg4 107.2(2) . . ? C121 K4 Mg4 36.8(2) . . ? C112 K4 Mg4 96.2(2) . . ? C74 K4 Mg4 50.56(19) . . ? N7 K4 Mg3 165.4(3) . . ? N6 K4 Mg3 33.02(19) . . ? C111 K4 Mg3 35.68(19) . . ? C121 K4 Mg3 111.9(2) . . ? C112 K4 Mg3 52.2(3) . . ? C74 K4 Mg3 142.0(3) . . ? Mg4 K4 Mg3 142.53(11) . . ? N1 Mg1 N2 133.9(5) . . ? N1 Mg1 C91 114.0(5) . . ? N2 Mg1 C91 112.2(4) . . ? N1 Mg1 K2 167.5(4) . . ? N2 Mg1 K2 55.1(3) . . ? C91 Mg1 K2 58.0(3) . . ? N1 Mg1 K1 53.2(3) . . ? N2 Mg1 K1 164.6(3) . . ? C91 Mg1 K1 63.2(3) . . ? K2 Mg1 K1 120.97(12) . . ? N4 Mg2 N3 132.8(5) . . ? N4 Mg2 C101 111.5(4) . . ? N3 Mg2 C101 115.6(5) . . ? N4 Mg2 K2 163.8(3) . . ? N3 Mg2 K2 54.7(4) . . ? C101 Mg2 K2 64.3(3) . . ? N4 Mg2 K3 53.4(3) . . ? N3 Mg2 K3 170.1(4) . . ? C101 Mg2 K3 58.5(3) . . ? K2 Mg2 K3 121.84(11) . . ? N6 Mg3 N5 134.3(4) . . ? N6 Mg3 C111 111.1(4) . . ? N5 Mg3 C111 114.6(4) . . ? N6 Mg3 K3 163.7(3) . . ? N5 Mg3 K3 55.0(3) . . ? C111 Mg3 K3 61.8(3) . . ? N6 Mg3 K4 54.0(3) . . ? N5 Mg3 K4 167.9(4) . . ? C111 Mg3 K4 58.2(3) . . ? K3 Mg3 K4 119.79(11) . . ? N7 Mg4 N8 135.5(4) . . ? N7 Mg4 C121 112.8(5) . . ? N8 Mg4 C121 111.6(4) . . ? N7 Mg4 K4 54.1(3) . . ? N8 Mg4 K4 164.4(3) . . ? C121 Mg4 K4 61.3(3) . . ? N7 Mg4 K1 165.8(4) . . ? N8 Mg4 K1 53.7(3) . . ? C121 Mg4 K1 59.0(3) . . ? K4 Mg4 K1 120.16(12) . . ? C10 N1 C14 113.5(9) . . ? C10 N1 Mg1 119.1(8) . . ? C14 N1 Mg1 121.7(8) . . ? C10 N1 K1 100.7(8) . . ? C14 N1 K1 99.9(7) . . ? Mg1 N1 K1 93.4(3) . . ? C24 N2 C20 116.5(11) . . ? C24 N2 Mg1 120.6(8) . . ? C20 N2 Mg1 119.4(9) . . ? C24 N2 K2 98.2(6) . . ? C20 N2 K2 100.0(8) . . ? Mg1 N2 K2 90.8(4) . . ? C30 N3 C34 113.1(10) . . ? C30 N3 Mg2 122.0(9) . . ? C34 N3 Mg2 121.3(9) . . ? C30 N3 K2 98.3(8) . . ? C34 N3 K2 99.2(8) . . ? Mg2 N3 K2 91.7(4) . . ? C44 N4 C40 117.3(10) . . ? C44 N4 Mg2 120.5(7) . . ? C40 N4 Mg2 118.0(8) . . ? C44 N4 K3 96.8(7) . . ? C40 N4 K3 100.5(7) . . ? Mg2 N4 K3 93.5(4) . . ? C50 N5 C54 113.7(10) . . ? C50 N5 Mg3 119.6(8) . . ? C54 N5 Mg3 120.6(9) . . ? C50 N5 K3 102.9(7) . . ? C54 N5 K3 101.2(7) . . ? Mg3 N5 K3 91.0(3) . . ? C64 N6 C60 114.3(10) . . ? C64 N6 Mg3 121.9(7) . . ? C60 N6 Mg3 118.7(8) . . ? C64 N6 K4 98.6(7) . . ? C60 N6 K4 101.2(7) . . ? Mg3 N6 K4 93.0(3) . . ? C70 N7 C74 115.0(9) . . ? C70 N7 Mg4 120.8(8) . . ? C74 N7 Mg4 118.8(8) . . ? C70 N7 K4 102.7(8) . . ? C74 N7 K4 99.0(7) . . ? Mg4 N7 K4 91.9(3) . . ? C84 N8 C80 113.8(10) . . ? C84 N8 Mg4 120.7(7) . . ? C80 N8 Mg4 120.9(9) . . ? C84 N8 K1 97.6(7) . . ? C80 N8 K1 102.0(7) . . ? Mg4 N8 K1 92.2(3) . . ? N1 C10 C11 113.2(11) . . ? N1 C10 C16 115.3(12) . . ? C11 C10 C16 108.3(10) . . ? N1 C10 C15 106.6(10) . . ? C11 C10 C15 106.5(12) . . ? C16 C10 C15 106.4(11) . . ? C12 C11 C10 111.5(13) . . ? C12 C11 H11A 109.3 . . ? C10 C11 H11A 109.3 . . ? C12 C11 H11B 109.3 . . ? C10 C11 H11B 109.3 . . ? H11A C11 H11B 108.0 . . ? C11 C12 C13 111.1(11) . . ? C11 C12 H12A 109.4 . . ? C13 C12 H12A 109.4 . . ? C11 C12 H12B 109.4 . . ? C13 C12 H12B 109.4 . . ? H12A C12 H12B 108.0 . . ? C12 C13 C14 109.3(11) . . ? C12 C13 H13A 109.8 . . ? C14 C13 H13A 109.8 . . ? C12 C13 H13B 109.8 . . ? C14 C13 H13B 109.8 . . ? H13A C13 H13B 108.3 . . ? N1 C14 C18 114.8(11) . . ? N1 C14 C13 115.5(12) . . ? C18 C14 C13 109.0(10) . . ? N1 C14 C17 107.5(9) . . ? C18 C14 C17 103.0(13) . . ? C13 C14 C17 105.8(11) . . ? N1 C14 K1 55.8(6) . . ? C18 C14 K1 169.9(9) . . ? C13 C14 K1 80.0(8) . . ? C17 C14 K1 78.2(8) . . ? C10 C15 H15A 109.5 . . ? C10 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C10 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C10 C16 H16A 109.5 . . ? C10 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C10 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C14 C17 H17A 109.5 . . ? C14 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C14 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C14 C18 H18A 109.5 . . ? C14 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C14 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? N2 C20 C26 105.8(10) . . ? N2 C20 C21 113.2(11) . . ? C26 C20 C21 111.7(13) . . ? N2 C20 C25 111.7(12) . . ? C26 C20 C25 107.5(13) . . ? C21 C20 C25 106.9(12) . . ? C20 C21 C22 115.1(14) . . ? C20 C21 H21A 108.5 . . ? C22 C21 H21A 108.5 . . ? C20 C21 H21B 108.5 . . ? C22 C21 H21B 108.5 . . ? H21A C21 H21B 107.5 . . ? C23 C22 C21 109.5(12) . . ? C23 C22 H22A 109.8 . . ? C21 C22 H22A 109.8 . . ? C23 C22 H22B 109.8 . . ? C21 C22 H22B 109.8 . . ? H22A C22 H22B 108.2 . . ? C22 C23 C24 115.4(11) . . ? C22 C23 H23A 108.4 . . ? C24 C23 H23A 108.4 . . ? C22 C23 H23B 108.4 . . ? C24 C23 H23B 108.4 . . ? H23A C23 H23B 107.5 . . ? C27 C24 N2 108.3(11) . . ? C27 C24 C23 109.5(10) . . ? N2 C24 C23 112.2(12) . . ? C27 C24 C28 107.1(13) . . ? N2 C24 C28 112.8(11) . . ? C23 C24 C28 106.7(11) . . ? C20 C25 H25A 109.5 . . ? C20 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C20 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C20 C26 H26A 109.5 . . ? C20 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C20 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C24 C27 H27A 109.5 . . ? C24 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C24 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C24 C28 H28A 109.5 . . ? C24 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C24 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? N3 C30 C36 107.2(9) . . ? N3 C30 C31 114.7(12) . . ? C36 C30 C31 107.7(11) . . ? N3 C30 C35 112.9(11) . . ? C36 C30 C35 105.8(12) . . ? C31 C30 C35 108.1(10) . . ? N3 C30 K2 57.0(7) . . ? C36 C30 K2 77.2(7) . . ? C31 C30 K2 79.9(8) . . ? C35 C30 K2 169.6(8) . . ? C32 C31 C30 111.9(12) . . ? C32 C31 H31A 109.2 . . ? C30 C31 H31A 109.2 . . ? C32 C31 H31B 109.2 . . ? C30 C31 H31B 109.2 . . ? H31A C31 H31B 107.9 . . ? C31 C32 C33 112.2(12) . . ? C31 C32 H32A 109.2 . . ? C33 C32 H32A 109.2 . . ? C31 C32 H32B 109.2 . . ? C33 C32 H32B 109.2 . . ? H32A C32 H32B 107.9 . . ? C34 C33 C32 111.8(14) . . ? C34 C33 H33A 109.3 . . ? C32 C33 H33A 109.3 . . ? C34 C33 H33B 109.3 . . ? C32 C33 H33B 109.3 . . ? H33A C33 H33B 107.9 . . ? C33 C34 N3 115.8(12) . . ? C33 C34 C37 109.1(12) . . ? N3 C34 C37 105.8(9) . . ? C33 C34 C38 108.8(9) . . ? N3 C34 C38 112.2(11) . . ? C37 C34 C38 104.6(11) . . ? C30 C35 H35A 109.5 . . ? C30 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C30 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C30 C36 H36A 109.5 . . ? C30 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C30 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C34 C37 H37A 109.5 . . ? C34 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C34 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C34 C38 H38A 109.5 . . ? C34 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C34 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C45 C40 N4 106.5(11) . . ? C45 C40 C46 108.9(12) . . ? N4 C40 C46 115.2(11) . . ? C45 C40 C41 107.9(11) . . ? N4 C40 C41 110.4(9) . . ? C46 C40 C41 107.7(11) . . ? C42 C41 C40 113.2(12) . . ? C42 C41 H41A 108.9 . . ? C40 C41 H41A 108.9 . . ? C42 C41 H41B 108.9 . . ? C40 C41 H41B 108.9 . . ? H41A C41 H41B 107.7 . . ? C41 C42 C43 109.7(12) . . ? C41 C42 H42A 109.7 . . ? C43 C42 H42A 109.7 . . ? C41 C42 H42B 109.7 . . ? C43 C42 H42B 109.7 . . ? H42A C42 H42B 108.2 . . ? C44 C43 C42 115.3(11) . . ? C44 C43 K3 76.8(8) . . ? C42 C43 K3 101.3(10) . . ? C44 C43 H43A 108.5 . . ? C42 C43 H43A 108.5 . . ? K3 C43 H43A 143.0 . . ? C44 C43 H43B 108.5 . . ? C42 C43 H43B 108.5 . . ? K3 C43 H43B 40.3 . . ? H43A C43 H43B 107.5 . . ? N4 C44 C48 109.3(12) . . ? N4 C44 C43 112.1(11) . . ? C48 C44 C43 107.9(12) . . ? N4 C44 C47 115.0(12) . . ? C48 C44 C47 107.7(14) . . ? C43 C44 C47 104.4(11) . . ? N4 C44 K3 58.2(7) . . ? C48 C44 K3 77.7(10) . . ? C43 C44 K3 77.7(8) . . ? C47 C44 K3 172.9(10) . . ? C40 C45 H45A 109.5 . . ? C40 C45 H45B 109.5 . . ? H45A C45 H45B 109.5 . . ? C40 C45 H45C 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? C40 C46 H46A 109.5 . . ? C40 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? C40 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? C44 C47 H47A 109.5 . . ? C44 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? C44 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? C44 C48 H48A 109.5 . . ? C44 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C44 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? N5 C50 C56 107.7(10) . . ? N5 C50 C51 113.9(11) . . ? C56 C50 C51 105.3(11) . . ? N5 C50 C55 116.9(11) . . ? C56 C50 C55 104.4(11) . . ? C51 C50 C55 107.5(9) . . ? C52 C51 C50 110.3(12) . . ? C52 C51 H51A 109.6 . . ? C50 C51 H51A 109.6 . . ? C52 C51 H51B 109.6 . . ? C50 C51 H51B 109.6 . . ? H51A C51 H51B 108.1 . . ? C53 C52 C51 109.6(10) . . ? C53 C52 H52A 109.8 . . ? C51 C52 H52A 109.8 . . ? C53 C52 H52B 109.8 . . ? C51 C52 H52B 109.8 . . ? H52A C52 H52B 108.2 . . ? C52 C53 C54 110.8(11) . . ? C52 C53 H53A 109.5 . . ? C54 C53 H53A 109.5 . . ? C52 C53 H53B 109.5 . . ? C54 C53 H53B 109.5 . . ? H53A C53 H53B 108.1 . . ? N5 C54 C57 106.3(9) . . ? N5 C54 C58 114.8(11) . . ? C57 C54 C58 107.8(13) . . ? N5 C54 C53 111.7(11) . . ? C57 C54 C53 107.4(11) . . ? C58 C54 C53 108.6(10) . . ? C50 C55 H55A 109.5 . . ? C50 C55 H55B 109.5 . . ? H55A C55 H55B 109.5 . . ? C50 C55 H55C 109.5 . . ? H55A C55 H55C 109.5 . . ? H55B C55 H55C 109.5 . . ? C50 C56 H56A 109.5 . . ? C50 C56 H56B 109.5 . . ? H56A C56 H56B 109.5 . . ? C50 C56 H56C 109.5 . . ? H56A C56 H56C 109.5 . . ? H56B C56 H56C 109.5 . . ? C54 C57 H57A 109.5 . . ? C54 C57 H57B 109.5 . . ? H57A C57 H57B 109.5 . . ? C54 C57 H57C 109.5 . . ? H57A C57 H57C 109.5 . . ? H57B C57 H57C 109.5 . . ? C54 C58 H58A 109.5 . . ? C54 C58 H58B 109.5 . . ? H58A C58 H58B 109.5 . . ? C54 C58 H58C 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? C65 C60 N6 104.8(10) . . ? C65 C60 C66 108.9(12) . . ? N6 C60 C66 115.0(12) . . ? C65 C60 C61 109.4(12) . . ? N6 C60 C61 109.3(10) . . ? C66 C60 C61 109.3(12) . . ? C62 C61 C60 115.7(15) . . ? C62 C61 H61A 108.3 . . ? C60 C61 H61A 108.3 . . ? C62 C61 H61B 108.3 . . ? C60 C61 H61B 108.3 . . ? H61A C61 H61B 107.4 . . ? C61 C62 C63 107.5(12) . . ? C61 C62 H62A 110.2 . . ? C63 C62 H62A 110.2 . . ? C61 C62 H62B 110.2 . . ? C63 C62 H62B 110.2 . . ? H62A C62 H62B 108.5 . . ? C64 C63 C62 113.4(10) . . ? C64 C63 H63A 108.9 . . ? C62 C63 H63A 108.9 . . ? C64 C63 H63B 108.9 . . ? C62 C63 H63B 108.9 . . ? H63A C63 H63B 107.7 . . ? N6 C64 C63 113.3(11) . . ? N6 C64 C67 115.3(11) . . ? C63 C64 C67 108.0(12) . . ? N6 C64 C68 106.3(10) . . ? C63 C64 C68 109.1(10) . . ? C67 C64 C68 104.4(12) . . ? C60 C65 H65A 109.5 . . ? C60 C65 H65B 109.5 . . ? H65A C65 H65B 109.5 . . ? C60 C65 H65C 109.5 . . ? H65A C65 H65C 109.5 . . ? H65B C65 H65C 109.5 . . ? C60 C66 H66A 109.5 . . ? C60 C66 H66B 109.5 . . ? H66A C66 H66B 109.5 . . ? C60 C66 H66C 109.5 . . ? H66A C66 H66C 109.5 . . ? H66B C66 H66C 109.5 . . ? C64 C67 H67A 109.5 . . ? C64 C67 H67B 109.5 . . ? H67A C67 H67B 109.5 . . ? C64 C67 H67C 109.5 . . ? H67A C67 H67C 109.5 . . ? H67B C67 H67C 109.5 . . ? C64 C68 H68A 109.5 . . ? C64 C68 H68B 109.5 . . ? H68A C68 H68B 109.5 . . ? C64 C68 H68C 109.5 . . ? H68A C68 H68C 109.5 . . ? H68B C68 H68C 109.5 . . ? N7 C70 C71 113.3(11) . . ? N7 C70 C76 105.0(10) . . ? C71 C70 C76 108.2(12) . . ? N7 C70 C75 113.3(12) . . ? C71 C70 C75 110.0(10) . . ? C76 C70 C75 106.5(12) . . ? C70 C71 C72 110.5(12) . . ? C70 C71 H71A 109.5 . . ? C72 C71 H71A 109.5 . . ? C70 C71 H71B 109.5 . . ? C72 C71 H71B 109.5 . . ? H71A C71 H71B 108.1 . . ? C73 C72 C71 109.8(11) . . ? C73 C72 H72A 109.7 . . ? C71 C72 H72A 109.7 . . ? C73 C72 H72B 109.7 . . ? C71 C72 H72B 109.7 . . ? H72A C72 H72B 108.2 . . ? C72 C73 C74 110.5(10) . . ? C72 C73 H73A 109.6 . . ? C74 C73 H73A 109.6 . . ? C72 C73 H73B 109.6 . . ? C74 C73 H73B 109.6 . . ? H73A C73 H73B 108.1 . . ? C78 C74 N7 115.6(11) . . ? C78 C74 C77 105.9(13) . . ? N7 C74 C77 106.6(9) . . ? C78 C74 C73 108.6(10) . . ? N7 C74 C73 111.7(11) . . ? C77 C74 C73 108.1(11) . . ? C78 C74 K4 171.3(9) . . ? N7 C74 K4 56.1(6) . . ? C77 C74 K4 76.1(8) . . ? C73 C74 K4 78.3(8) . . ? C70 C75 H75A 109.5 . . ? C70 C75 H75B 109.5 . . ? H75A C75 H75B 109.5 . . ? C70 C75 H75C 109.5 . . ? H75A C75 H75C 109.5 . . ? H75B C75 H75C 109.5 . . ? C70 C76 H76A 109.5 . . ? C70 C76 H76B 109.5 . . ? H76A C76 H76B 109.5 . . ? C70 C76 H76C 109.5 . . ? H76A C76 H76C 109.5 . . ? H76B C76 H76C 109.5 . . ? C74 C77 H77A 109.5 . . ? C74 C77 H77B 109.5 . . ? H77A C77 H77B 109.5 . . ? C74 C77 H77C 109.5 . . ? H77A C77 H77C 109.5 . . ? H77B C77 H77C 109.5 . . ? C74 C78 H78A 109.5 . . ? C74 C78 H78B 109.5 . . ? H78A C78 H78B 109.5 . . ? C74 C78 H78C 109.5 . . ? H78A C78 H78C 109.5 . . ? H78B C78 H78C 109.5 . . ? C81 C80 N8 114.0(11) . . ? C81 C80 C86 112.0(12) . . ? N8 C80 C86 103.9(11) . . ? C81 C80 C85 108.6(12) . . ? N8 C80 C85 112.8(11) . . ? C86 C80 C85 105.2(12) . . ? C80 C81 C82 114.3(13) . . ? C80 C81 H81A 108.7 . . ? C82 C81 H81A 108.7 . . ? C80 C81 H81B 108.7 . . ? C82 C81 H81B 108.7 . . ? H81A C81 H81B 107.6 . . ? C81 C82 C83 109.5(11) . . ? C81 C82 H82A 109.8 . . ? C83 C82 H82A 109.8 . . ? C81 C82 H82B 109.8 . . ? C83 C82 H82B 109.8 . . ? H82A C82 H82B 108.2 . . ? C84 C83 C82 112.6(12) . . ? C84 C83 H83A 109.1 . . ? C82 C83 H83A 109.1 . . ? C84 C83 H83B 109.1 . . ? C82 C83 H83B 109.1 . . ? H83A C83 H83B 107.8 . . ? N8 C84 C83 114.4(13) . . ? N8 C84 C88 106.6(10) . . ? C83 C84 C88 108.4(10) . . ? N8 C84 C87 114.9(11) . . ? C83 C84 C87 108.3(11) . . ? C88 C84 C87 103.4(12) . . ? N8 C84 K1 57.1(6) . . ? C83 C84 K1 80.7(9) . . ? C88 C84 K1 75.9(8) . . ? C87 C84 K1 170.5(9) . . ? C80 C85 H85A 109.5 . . ? C80 C85 H85B 109.5 . . ? H85A C85 H85B 109.5 . . ? C80 C85 H85C 109.5 . . ? H85A C85 H85C 109.5 . . ? H85B C85 H85C 109.5 . . ? C80 C86 H86A 109.5 . . ? C80 C86 H86B 109.5 . . ? H86A C86 H86B 109.5 . . ? C80 C86 H86C 109.5 . . ? H86A C86 H86C 109.5 . . ? H86B C86 H86C 109.5 . . ? C84 C87 H87A 109.5 . . ? C84 C87 H87B 109.5 . . ? H87A C87 H87B 109.5 . . ? C84 C87 H87C 109.5 . . ? H87A C87 H87C 109.5 . . ? H87B C87 H87C 109.5 . . ? C84 C88 H88A 109.5 . . ? C84 C88 H88B 109.5 . . ? H88A C88 H88B 109.5 . . ? C84 C88 H88C 109.5 . . ? H88A C88 H88C 109.5 . . ? H88B C88 H88C 109.5 . . ? C92 C91 Mg1 119.6(8) . . ? C92 C91 K2 83.0(7) . . ? Mg1 C91 K2 85.6(4) . . ? C92 C91 K1 108.2(7) . . ? Mg1 C91 K1 81.2(3) . . ? K2 C91 K1 165.8(5) . . ? C92 C91 H91A 107.4 . . ? Mg1 C91 H91A 107.4 . . ? K2 C91 H91A 47.8 . . ? K1 C91 H91A 132.0 . . ? C92 C91 H91B 107.4 . . ? Mg1 C91 H91B 107.4 . . ? K2 C91 H91B 154.7 . . ? K1 C91 H91B 30.9 . . ? H91A C91 H91B 106.9 . . ? C93 C92 C91 117.3(13) . . ? C93 C92 K2 102.5(8) . . ? C91 C92 K2 69.1(6) . . ? C93 C92 H92A 108.0 . . ? C91 C92 H92A 108.0 . . ? K2 C92 H92A 146.2 . . ? C93 C92 H92B 108.0 . . ? C91 C92 H92B 108.0 . . ? K2 C92 H92B 47.9 . . ? H92A C92 H92B 107.2 . . ? C94 C93 C92 117.0(17) . . ? C94 C93 H93A 108.0 . . ? C92 C93 H93A 108.0 . . ? C94 C93 H93B 108.0 . . ? C92 C93 H93B 108.0 . . ? H93A C93 H93B 107.3 . . ? C93 C94 H94A 109.5 . . ? C93 C94 H94B 109.5 . . ? H94A C94 H94B 109.5 . . ? C93 C94 H94C 109.5 . . ? H94A C94 H94C 109.5 . . ? H94B C94 H94C 109.5 . . ? C102 C101 Mg2 118.8(8) . . ? C102 C101 K3 86.0(8) . . ? Mg2 C101 K3 85.1(4) . . ? C102 C101 K2 110.6(8) . . ? Mg2 C101 K2 79.4(3) . . ? K3 C101 K2 161.3(5) . . ? C102 C101 H10A 107.6 . . ? Mg2 C101 H10A 107.6 . . ? K3 C101 H10A 152.3 . . ? K2 C101 H10A 31.7 . . ? C102 C101 H10B 107.6 . . ? Mg2 C101 H10B 107.6 . . ? K3 C101 H10B 45.2 . . ? K2 C101 H10B 130.8 . . ? H10A C101 H10B 107.1 . . ? C101 C102 C103 117.2(13) . . ? C101 C102 K3 67.5(7) . . ? C103 C102 K3 101.9(9) . . ? C101 C102 H10C 108.0 . . ? C103 C102 H10C 108.0 . . ? K3 C102 H10C 147.5 . . ? C101 C102 H10D 108.0 . . ? C103 C102 H10D 108.0 . . ? K3 C102 H10D 49.9 . . ? H10C C102 H10D 107.2 . . ? C104 C103 C102 115.4(15) . . ? C104 C103 H10E 108.4 . . ? C102 C103 H10E 108.4 . . ? C104 C103 H10F 108.4 . . ? C102 C103 H10F 108.4 . . ? H10E C103 H10F 107.5 . . ? C103 C104 H10G 109.5 . . ? C103 C104 H10H 109.5 . . ? H10G C104 H10H 109.5 . . ? C103 C104 H10I 109.5 . . ? H10G C104 H10I 109.5 . . ? H10H C104 H10I 109.5 . . ? C112 C111 Mg3 120.2(7) . . ? C112 C111 K4 89.9(8) . . ? Mg3 C111 K4 86.1(4) . . ? C112 C111 K3 100.3(8) . . ? Mg3 C111 K3 82.0(3) . . ? K4 C111 K3 167.1(4) . . ? C112 C111 H11C 107.3 . . ? Mg3 C111 H11C 107.3 . . ? K4 C111 H11C 40.6 . . ? K3 C111 H11C 139.9 . . ? C112 C111 H11D 107.3 . . ? Mg3 C111 H11D 107.3 . . ? K4 C111 H11D 147.4 . . ? K3 C111 H11D 35.6 . . ? H11C C111 H11D 106.9 . . ? C111 C112 C113 114.9(11) . . ? C111 C112 K4 65.2(7) . . ? C113 C112 K4 100.2(9) . . ? C111 C112 H11E 108.5 . . ? C113 C112 H11E 108.5 . . ? K4 C112 H11E 53.2 . . ? C111 C112 H11F 108.5 . . ? C113 C112 H11F 108.5 . . ? K4 C112 H11F 149.9 . . ? H11E C112 H11F 107.5 . . ? C112 C113 C114 113.0(13) . . ? C112 C113 H11G 109.0 . . ? C114 C113 H11G 109.0 . . ? C112 C113 H11H 109.0 . . ? C114 C113 H11H 109.0 . . ? H11G C113 H11H 107.8 . . ? C113 C114 H11I 109.5 . . ? C113 C114 H11J 109.5 . . ? H11I C114 H11J 109.5 . . ? C113 C114 H11K 109.5 . . ? H11I C114 H11K 109.5 . . ? H11J C114 H11K 109.5 . . ? C122 C121 Mg4 122.0(8) . . ? C122 C121 K1 90.8(8) . . ? Mg4 C121 K1 84.2(4) . . ? C122 C121 K4 99.8(8) . . ? Mg4 C121 K4 81.9(4) . . ? K1 C121 K4 165.6(4) . . ? C122 C121 H12C 106.8 . . ? Mg4 C121 H12C 106.8 . . ? K1 C121 H12C 148.3 . . ? K4 C121 H12C 36.1 . . ? C122 C121 H12D 106.8 . . ? Mg4 C121 H12D 106.8 . . ? K1 C121 H12D 42.0 . . ? K4 C121 H12D 140.4 . . ? H12C C121 H12D 106.7 . . ? C121 C122 C123 115.8(12) . . ? C121 C122 K1 64.4(7) . . ? C123 C122 K1 100.9(9) . . ? C121 C122 H12E 108.3 . . ? C123 C122 H12E 108.3 . . ? K1 C122 H12E 149.5 . . ? C121 C122 H12F 108.3 . . ? C123 C122 H12F 108.3 . . ? K1 C122 H12F 53.7 . . ? H12E C122 H12F 107.4 . . ? C124 C123 C122 116.2(14) . . ? C124 C123 H12G 108.2 . . ? C122 C123 H12G 108.2 . . ? C124 C123 H12H 108.2 . . ? C122 C123 H12H 108.2 . . ? H12G C123 H12H 107.4 . . ? C123 C124 H12I 109.5 . . ? C123 C124 H12J 109.5 . . ? H12I C124 H12J 109.5 . . ? C123 C124 H12K 109.5 . . ? H12I C124 H12K 109.5 . . ? H12J C124 H12K 109.5 . . ? 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 N3 K2 Mg1 N1 -16(2) . . . . ? N2 K2 Mg1 N1 139.3(15) . . . . ? C91 K2 Mg1 N1 -52.8(15) . . . . ? C92 K2 Mg1 N1 -23.4(15) . . . . ? C101 K2 Mg1 N1 -97.3(15) . . . . ? C30 K2 Mg1 N1 22.3(15) . . . . ? Mg2 K2 Mg1 N1 -74.9(15) . . . . ? N3 K2 Mg1 N2 -155.1(14) . . . . ? C91 K2 Mg1 N2 167.9(6) . . . . ? C92 K2 Mg1 N2 -162.7(5) . . . . ? C101 K2 Mg1 N2 123.4(5) . . . . ? C30 K2 Mg1 N2 -117.0(6) . . . . ? Mg2 K2 Mg1 N2 145.9(4) . . . . ? N3 K2 Mg1 C91 36.9(14) . . . . ? N2 K2 Mg1 C91 -167.9(6) . . . . ? C92 K2 Mg1 C91 29.4(5) . . . . ? C101 K2 Mg1 C91 -44.5(5) . . . . ? C30 K2 Mg1 C91 75.1(6) . . . . ? Mg2 K2 Mg1 C91 -22.1(5) . . . . ? N3 K2 Mg1 K1 42.7(14) . . . . ? N2 K2 Mg1 K1 -162.2(4) . . . . ? C91 K2 Mg1 K1 5.7(4) . . . . ? C92 K2 Mg1 K1 35.1(4) . . . . ? C101 K2 Mg1 K1 -38.8(3) . . . . ? C30 K2 Mg1 K1 80.8(4) . . . . ? Mg2 K2 Mg1 K1 -16.4(3) . . . . ? N8 K1 Mg1 N1 137.7(8) . . . . ? C121 K1 Mg1 N1 -147.7(5) . . . . ? C91 K1 Mg1 N1 161.2(6) . . . . ? C84 K1 Mg1 N1 117.3(6) . . . . ? C122 K1 Mg1 N1 -124.6(5) . . . . ? C14 K1 Mg1 N1 -26.6(5) . . . . ? Mg4 K1 Mg1 N1 -157.8(5) . . . . ? N8 K1 Mg1 N2 -99.5(15) . . . . ? N1 K1 Mg1 N2 122.7(14) . . . . ? C121 K1 Mg1 N2 -24.9(14) . . . . ? C91 K1 Mg1 N2 -76.0(14) . . . . ? C84 K1 Mg1 N2 -120.0(14) . . . . ? C122 K1 Mg1 N2 -1.9(14) . . . . ? C14 K1 Mg1 N2 96.2(14) . . . . ? Mg4 K1 Mg1 N2 -35.0(14) . . . . ? N8 K1 Mg1 C91 -23.5(8) . . . . ? N1 K1 Mg1 C91 -161.2(6) . . . . ? C121 K1 Mg1 C91 51.1(5) . . . . ? C84 K1 Mg1 C91 -43.9(5) . . . . ? C122 K1 Mg1 C91 74.2(5) . . . . ? C14 K1 Mg1 C91 172.2(5) . . . . ? Mg4 K1 Mg1 C91 41.0(5) . . . . ? N8 K1 Mg1 K2 -28.9(7) . . . . ? N1 K1 Mg1 K2 -166.7(5) . . . . ? C121 K1 Mg1 K2 45.7(3) . . . . ? C91 K1 Mg1 K2 -5.4(4) . . . . ? C84 K1 Mg1 K2 -49.4(4) . . . . ? C122 K1 Mg1 K2 68.7(3) . . . . ? C14 K1 Mg1 K2 166.8(4) . . . . ? Mg4 K1 Mg1 K2 35.6(3) . . . . ? N3 K2 Mg2 N4 -123.2(13) . . . . ? N2 K2 Mg2 N4 107.4(14) . . . . ? C91 K2 Mg2 N4 27.8(13) . . . . ? C92 K2 Mg2 N4 0.9(13) . . . . ? C101 K2 Mg2 N4 78.6(13) . . . . ? C30 K2 Mg2 N4 -96.2(13) . . . . ? Mg1 K2 Mg2 N4 41.4(13) . . . . ? N2 K2 Mg2 N3 -129.4(7) . . . . ? C91 K2 Mg2 N3 151.1(5) . . . . ? C92 K2 Mg2 N3 124.1(5) . . . . ? C101 K2 Mg2 N3 -158.2(6) . . . . ? C30 K2 Mg2 N3 27.0(5) . . . . ? Mg1 K2 Mg2 N3 164.6(5) . . . . ? N3 K2 Mg2 C101 158.2(6) . . . . ? N2 K2 Mg2 C101 28.8(7) . . . . ? C91 K2 Mg2 C101 -50.7(5) . . . . ? C92 K2 Mg2 C101 -77.7(5) . . . . ? C30 K2 Mg2 C101 -174.7(5) . . . . ? Mg1 K2 Mg2 C101 -37.2(5) . . . . ? N3 K2 Mg2 K3 168.8(5) . . . . ? N2 K2 Mg2 K3 39.4(7) . . . . ? C91 K2 Mg2 K3 -40.1(3) . . . . ? C92 K2 Mg2 K3 -67.0(3) . . . . ? C101 K2 Mg2 K3 10.6(4) . . . . ? C30 K2 Mg2 K3 -164.1(4) . . . . ? Mg1 K2 Mg2 K3 -26.6(3) . . . . ? N5 K3 Mg2 N4 134.9(9) . . . . ? C101 K3 Mg2 N4 -172.4(6) . . . . ? C111 K3 Mg2 N4 -132.5(5) . . . . ? C102 K3 Mg2 N4 158.8(5) . . . . ? C44 K3 Mg2 N4 -28.0(5) . . . . ? C43 K3 Mg2 N4 -20.7(5) . . . . ? Mg3 K3 Mg2 N4 -157.5(4) . . . . ? N4 K3 Mg2 N3 -132(2) . . . . ? N5 K3 Mg2 N3 3(2) . . . . ? C101 K3 Mg2 N3 55(2) . . . . ? C111 K3 Mg2 N3 95(2) . . . . ? C102 K3 Mg2 N3 27(2) . . . . ? C44 K3 Mg2 N3 -160(2) . . . . ? C43 K3 Mg2 N3 -153(2) . . . . ? Mg3 K3 Mg2 N3 70(2) . . . . ? N4 K3 Mg2 C101 172.4(6) . . . . ? N5 K3 Mg2 C101 -52.7(9) . . . . ? C111 K3 Mg2 C101 39.9(5) . . . . ? C102 K3 Mg2 C101 -28.8(5) . . . . ? C44 K3 Mg2 C101 144.4(5) . . . . ? C43 K3 Mg2 C101 151.6(5) . . . . ? Mg3 K3 Mg2 C101 14.9(5) . . . . ? N4 K3 Mg2 K2 161.2(4) . . . . ? N5 K3 Mg2 K2 -63.9(8) . . . . ? C101 K3 Mg2 K2 -11.2(4) . . . . ? C111 K3 Mg2 K2 28.7(3) . . . . ? C102 K3 Mg2 K2 -40.0(4) . . . . ? C44 K3 Mg2 K2 133.1(3) . . . . ? C43 K3 Mg2 K2 140.4(3) . . . . ? Mg3 K3 Mg2 K2 3.6(3) . . . . ? N4 K3 Mg3 N6 -89.4(16) . . . . ? N5 K3 Mg3 N6 130.1(13) . . . . ? C101 K3 Mg3 N6 -16.8(12) . . . . ? C111 K3 Mg3 N6 -67.7(12) . . . . ? C102 K3 Mg3 N6 8.1(12) . . . . ? C44 K3 Mg3 N6 -116.3(12) . . . . ? C43 K3 Mg3 N6 -147.4(12) . . . . ? Mg2 K3 Mg3 N6 -26.0(13) . . . . ? N4 K3 Mg3 N5 140.5(10) . . . . ? C101 K3 Mg3 N5 -146.9(5) . . . . ? C111 K3 Mg3 N5 162.2(6) . . . . ? C102 K3 Mg3 N5 -122.0(5) . . . . ? C44 K3 Mg3 N5 113.6(5) . . . . ? C43 K3 Mg3 N5 82.5(5) . . . . ? Mg2 K3 Mg3 N5 -156.1(5) . . . . ? N4 K3 Mg3 C111 -21.8(10) . . . . ? N5 K3 Mg3 C111 -162.2(6) . . . . ? C101 K3 Mg3 C111 50.8(5) . . . . ? C102 K3 Mg3 C111 75.7(5) . . . . ? C44 K3 Mg3 C111 -48.6(5) . . . . ? C43 K3 Mg3 C111 -79.7(5) . . . . ? Mg2 K3 Mg3 C111 41.6(5) . . . . ? N4 K3 Mg3 K4 -26.6(10) . . . . ? N5 K3 Mg3 K4 -167.1(5) . . . . ? C101 K3 Mg3 K4 46.0(3) . . . . ? C111 K3 Mg3 K4 -4.9(4) . . . . ? C102 K3 Mg3 K4 70.9(3) . . . . ? C44 K3 Mg3 K4 -53.5(4) . . . . ? C43 K3 Mg3 K4 -84.5(3) . . . . ? Mg2 K3 Mg3 K4 36.8(3) . . . . ? N7 K4 Mg3 N6 -136.9(8) . . . . ? C111 K4 Mg3 N6 167.0(6) . . . . ? C121 K4 Mg3 N6 130.0(4) . . . . ? C112 K4 Mg3 N6 -165.6(5) . . . . ? C74 K4 Mg3 N6 -115.0(5) . . . . ? Mg4 K4 Mg3 N6 156.5(4) . . . . ? N7 K4 Mg3 N5 0.0(18) . . . . ? N6 K4 Mg3 N5 136.9(15) . . . . ? C111 K4 Mg3 N5 -56.0(15) . . . . ? C121 K4 Mg3 N5 -93.1(15) . . . . ? C112 K4 Mg3 N5 -28.7(15) . . . . ? C74 K4 Mg3 N5 21.9(16) . . . . ? Mg4 K4 Mg3 N5 -66.6(15) . . . . ? N7 K4 Mg3 C111 56.0(9) . . . . ? N6 K4 Mg3 C111 -167.0(6) . . . . ? C121 K4 Mg3 C111 -37.1(5) . . . . ? C112 K4 Mg3 C111 27.4(5) . . . . ? C74 K4 Mg3 C111 78.0(5) . . . . ? Mg4 K4 Mg3 C111 -10.5(5) . . . . ? N7 K4 Mg3 K3 61.1(8) . . . . ? N6 K4 Mg3 K3 -162.0(4) . . . . ? C111 K4 Mg3 K3 5.0(4) . . . . ? C121 K4 Mg3 K3 -32.0(3) . . . . ? C112 K4 Mg3 K3 32.4(3) . . . . ? C74 K4 Mg3 K3 83.0(4) . . . . ? Mg4 K4 Mg3 K3 -5.5(3) . . . . ? N6 K4 Mg4 N7 -142.0(10) . . . . ? C111 K4 Mg4 N7 149.1(5) . . . . ? C121 K4 Mg4 N7 -160.6(6) . . . . ? C112 K4 Mg4 N7 126.3(5) . . . . ? C74 K4 Mg4 N7 28.4(5) . . . . ? Mg3 K4 Mg4 N7 155.5(5) . . . . ? N7 K4 Mg4 N8 -133.2(14) . . . . ? N6 K4 Mg4 N8 84.8(16) . . . . ? C111 K4 Mg4 N8 16.0(13) . . . . ? C121 K4 Mg4 N8 66.2(13) . . . . ? C112 K4 Mg4 N8 -6.9(13) . . . . ? C74 K4 Mg4 N8 -104.8(13) . . . . ? Mg3 K4 Mg4 N8 22.4(13) . . . . ? N7 K4 Mg4 C121 160.6(6) . . . . ? N6 K4 Mg4 C121 18.6(10) . . . . ? C111 K4 Mg4 C121 -50.2(5) . . . . ? C112 K4 Mg4 C121 -73.0(5) . . . . ? C74 K4 Mg4 C121 -171.0(5) . . . . ? Mg3 K4 Mg4 C121 -43.8(5) . . . . ? N7 K4 Mg4 K1 164.5(5) . . . . ? N6 K4 Mg4 K1 22.4(10) . . . . ? C111 K4 Mg4 K1 -46.4(3) . . . . ? C121 K4 Mg4 K1 3.8(4) . . . . ? C112 K4 Mg4 K1 -69.2(3) . . . . ? C74 K4 Mg4 K1 -167.2(4) . . . . ? Mg3 K4 Mg4 K1 -40.0(3) . . . . ? N8 K1 Mg4 N7 -135.1(12) . . . . ? N1 K1 Mg4 N7 14.2(15) . . . . ? C121 K1 Mg4 N7 58.1(12) . . . . ? C91 K1 Mg4 N7 98.7(12) . . . . ? C84 K1 Mg4 N7 -162.9(12) . . . . ? C122 K1 Mg4 N7 31.9(12) . . . . ? C14 K1 Mg4 N7 -15.7(13) . . . . ? Mg1 K1 Mg4 N7 74.5(12) . . . . ? N1 K1 Mg4 N8 149.3(9) . . . . ? C121 K1 Mg4 N8 -166.8(6) . . . . ? C91 K1 Mg4 N8 -126.2(4) . . . . ? C84 K1 Mg4 N8 -27.8(4) . . . . ? C122 K1 Mg4 N8 167.1(5) . . . . ? C14 K1 Mg4 N8 119.5(5) . . . . ? Mg1 K1 Mg4 N8 -150.4(4) . . . . ? N8 K1 Mg4 C121 166.8(6) . . . . ? N1 K1 Mg4 C121 -43.9(9) . . . . ? C91 K1 Mg4 C121 40.6(5) . . . . ? C84 K1 Mg4 C121 138.9(5) . . . . ? C122 K1 Mg4 C121 -26.2(5) . . . . ? C14 K1 Mg4 C121 -73.8(6) . . . . ? Mg1 K1 Mg4 C121 16.4(5) . . . . ? N8 K1 Mg4 K4 162.9(4) . . . . ? N1 K1 Mg4 K4 -47.8(9) . . . . ? C121 K1 Mg4 K4 -3.9(4) . . . . ? C91 K1 Mg4 K4 36.7(3) . . . . ? C84 K1 Mg4 K4 135.0(3) . . . . ? C122 K1 Mg4 K4 -30.1(3) . . . . ? C14 K1 Mg4 K4 -77.7(4) . . . . ? Mg1 K1 Mg4 K4 12.5(3) . . . . ? N2 Mg1 N1 C10 93.8(11) . . . . ? C91 Mg1 N1 C10 -85.9(10) . . . . ? K2 Mg1 N1 C10 -38(2) . . . . ? K1 Mg1 N1 C10 -104.2(10) . . . . ? N2 Mg1 N1 C14 -58.0(11) . . . . ? C91 Mg1 N1 C14 122.2(9) . . . . ? K2 Mg1 N1 C14 169.9(11) . . . . ? K1 Mg1 N1 C14 103.9(9) . . . . ? N2 Mg1 N1 K1 -162.0(5) . . . . ? C91 Mg1 N1 K1 18.3(6) . . . . ? K2 Mg1 N1 K1 66.0(15) . . . . ? N8 K1 N1 C10 -27.8(12) . . . . ? C121 K1 N1 C10 164.7(7) . . . . ? C91 K1 N1 C10 108.9(8) . . . . ? C84 K1 N1 C10 15.2(9) . . . . ? C122 K1 N1 C10 -176.6(7) . . . . ? C14 K1 N1 C10 -116.5(10) . . . . ? Mg4 K1 N1 C10 -161.1(7) . . . . ? Mg1 K1 N1 C10 120.5(9) . . . . ? N8 K1 N1 C14 88.6(11) . . . . ? C121 K1 N1 C14 -78.9(8) . . . . ? C91 K1 N1 C14 -134.7(7) . . . . ? C84 K1 N1 C14 131.7(7) . . . . ? C122 K1 N1 C14 -60.1(7) . . . . ? Mg4 K1 N1 C14 -44.7(12) . . . . ? Mg1 K1 N1 C14 -123.0(9) . . . . ? N8 K1 N1 Mg1 -148.3(7) . . . . ? C121 K1 N1 Mg1 44.2(6) . . . . ? C91 K1 N1 Mg1 -11.7(4) . . . . ? C84 K1 N1 Mg1 -105.3(5) . . . . ? C122 K1 N1 Mg1 62.9(5) . . . . ? C14 K1 N1 Mg1 123.0(9) . . . . ? Mg4 K1 N1 Mg1 78.4(10) . . . . ? N1 Mg1 N2 C24 91.3(10) . . . . ? C91 Mg1 N2 C24 -89.0(9) . . . . ? K2 Mg1 N2 C24 -100.0(8) . . . . ? K1 Mg1 N2 C24 -19.7(19) . . . . ? N1 Mg1 N2 C20 -66.8(12) . . . . ? C91 Mg1 N2 C20 112.9(10) . . . . ? K2 Mg1 N2 C20 101.9(10) . . . . ? K1 Mg1 N2 C20 -177.8(10) . . . . ? N1 Mg1 N2 K2 -168.7(5) . . . . ? C91 Mg1 N2 K2 11.0(5) . . . . ? K1 Mg1 N2 K2 80.3(14) . . . . ? N3 K2 N2 C24 -68.6(10) . . . . ? C91 K2 N2 C24 113.5(7) . . . . ? C92 K2 N2 C24 135.2(7) . . . . ? C101 K2 N2 C24 47.5(8) . . . . ? C30 K2 N2 C24 -118.3(8) . . . . ? Mg2 K2 N2 C24 27.1(11) . . . . ? Mg1 K2 N2 C24 121.1(8) . . . . ? N3 K2 N2 C20 50.3(12) . . . . ? C91 K2 N2 C20 -127.6(9) . . . . ? C92 K2 N2 C20 -105.9(8) . . . . ? C101 K2 N2 C20 166.4(8) . . . . ? C30 K2 N2 C20 0.5(11) . . . . ? Mg2 K2 N2 C20 146.0(7) . . . . ? Mg1 K2 N2 C20 -120.1(10) . . . . ? N3 K2 N2 Mg1 170.3(6) . . . . ? C91 K2 N2 Mg1 -7.6(4) . . . . ? C92 K2 N2 Mg1 14.2(4) . . . . ? C101 K2 N2 Mg1 -73.5(5) . . . . ? C30 K2 N2 Mg1 120.6(6) . . . . ? Mg2 K2 N2 Mg1 -94.0(7) . . . . ? N4 Mg2 N3 C30 60.5(12) . . . . ? C101 Mg2 N3 C30 -122.6(10) . . . . ? K2 Mg2 N3 C30 -100.9(10) . . . . ? K3 Mg2 N3 C30 -173.6(16) . . . . ? N4 Mg2 N3 C34 -96.7(11) . . . . ? C101 Mg2 N3 C34 80.2(11) . . . . ? K2 Mg2 N3 C34 101.9(11) . . . . ? K3 Mg2 N3 C34 29(3) . . . . ? N4 Mg2 N3 K2 161.4(5) . . . . ? C101 Mg2 N3 K2 -21.8(6) . . . . ? K3 Mg2 N3 K2 -73(2) . . . . ? N2 K2 N3 C30 -95.6(10) . . . . ? C91 K2 N3 C30 81.6(8) . . . . ? C92 K2 N3 C30 58.0(8) . . . . ? C101 K2 N3 C30 136.4(8) . . . . ? Mg2 K2 N3 C30 122.7(9) . . . . ? Mg1 K2 N3 C30 51.1(17) . . . . ? N2 K2 N3 C34 19.6(12) . . . . ? C91 K2 N3 C34 -163.2(7) . . . . ? C92 K2 N3 C34 173.2(7) . . . . ? C101 K2 N3 C34 -108.4(8) . . . . ? C30 K2 N3 C34 115.2(11) . . . . ? Mg2 K2 N3 C34 -122.1(9) . . . . ? Mg1 K2 N3 C34 166.3(11) . . . . ? N2 K2 N3 Mg2 141.7(6) . . . . ? C91 K2 N3 Mg2 -41.1(7) . . . . ? C92 K2 N3 Mg2 -64.8(5) . . . . ? C101 K2 N3 Mg2 13.7(4) . . . . ? C30 K2 N3 Mg2 -122.7(9) . . . . ? Mg1 K2 N3 Mg2 -71.6(15) . . . . ? N3 Mg2 N4 C44 -90.0(11) . . . . ? C101 Mg2 N4 C44 93.0(10) . . . . ? K2 Mg2 N4 C44 21.3(19) . . . . ? K3 Mg2 N4 C44 100.0(10) . . . . ? N3 Mg2 N4 C40 66.2(11) . . . . ? C101 Mg2 N4 C40 -110.8(9) . . . . ? K2 Mg2 N4 C40 177.6(9) . . . . ? K3 Mg2 N4 C40 -103.8(9) . . . . ? N3 Mg2 N4 K3 170.0(5) . . . . ? C101 Mg2 N4 K3 -7.0(6) . . . . ? K2 Mg2 N4 K3 -78.6(13) . . . . ? N5 K3 N4 C44 83.0(10) . . . . ? C101 K3 N4 C44 -116.4(6) . . . . ? C111 K3 N4 C44 -56.3(7) . . . . ? C102 K3 N4 C44 -138.2(6) . . . . ? C43 K3 N4 C44 29.6(6) . . . . ? Mg3 K3 N4 C44 -39.4(12) . . . . ? Mg2 K3 N4 C44 -121.2(7) . . . . ? N5 K3 N4 C40 -36.4(12) . . . . ? C101 K3 N4 C40 124.1(8) . . . . ? C111 K3 N4 C40 -175.7(7) . . . . ? C102 K3 N4 C40 102.3(8) . . . . ? C44 K3 N4 C40 -119.4(10) . . . . ? C43 K3 N4 C40 -89.8(8) . . . . ? Mg3 K3 N4 C40 -158.8(9) . . . . ? Mg2 K3 N4 C40 119.3(9) . . . . ? N5 K3 N4 Mg2 -155.7(6) . . . . ? C101 K3 N4 Mg2 4.8(4) . . . . ? C111 K3 N4 Mg2 65.0(6) . . . . ? C102 K3 N4 Mg2 -17.0(4) . . . . ? C44 K3 N4 Mg2 121.2(7) . . . . ? C43 K3 N4 Mg2 150.9(6) . . . . ? Mg3 K3 N4 Mg2 81.9(11) . . . . ? N6 Mg3 N5 C50 92.0(10) . . . . ? C111 Mg3 N5 C50 -88.3(9) . . . . ? K3 Mg3 N5 C50 -105.5(9) . . . . ? K4 Mg3 N5 C50 -37(2) . . . . ? N6 Mg3 N5 C54 -58.9(11) . . . . ? C111 Mg3 N5 C54 120.8(9) . . . . ? K3 Mg3 N5 C54 103.6(9) . . . . ? K4 Mg3 N5 C54 171.6(11) . . . . ? N6 Mg3 N5 K3 -162.5(5) . . . . ? C111 Mg3 N5 K3 17.2(6) . . . . ? K4 Mg3 N5 K3 68.0(15) . . . . ? N4 K3 N5 C50 -38.7(12) . . . . ? C101 K3 N5 C50 166.9(7) . . . . ? C111 K3 N5 C50 109.6(8) . . . . ? C102 K3 N5 C50 -173.1(8) . . . . ? C44 K3 N5 C50 5.7(10) . . . . ? C43 K3 N5 C50 1.0(8) . . . . ? Mg3 K3 N5 C50 120.7(9) . . . . ? Mg2 K3 N5 C50 -152.2(8) . . . . ? N4 K3 N5 C54 79.1(11) . . . . ? C101 K3 N5 C54 -75.3(8) . . . . ? C111 K3 N5 C54 -132.6(8) . . . . ? C102 K3 N5 C54 -55.3(8) . . . . ? C44 K3 N5 C54 123.5(8) . . . . ? C43 K3 N5 C54 118.8(7) . . . . ? Mg3 K3 N5 C54 -121.5(9) . . . . ? Mg2 K3 N5 C54 -34.4(13) . . . . ? N4 K3 N5 Mg3 -159.4(6) . . . . ? C101 K3 N5 Mg3 46.2(6) . . . . ? C111 K3 N5 Mg3 -11.1(4) . . . . ? C102 K3 N5 Mg3 66.2(5) . . . . ? C44 K3 N5 Mg3 -115.0(5) . . . . ? C43 K3 N5 Mg3 -119.7(4) . . . . ? Mg2 K3 N5 Mg3 87.1(9) . . . . ? N5 Mg3 N6 C64 89.4(10) . . . . ? C111 Mg3 N6 C64 -90.3(9) . . . . ? K3 Mg3 N6 C64 -29.4(17) . . . . ? K4 Mg3 N6 C64 -102.1(8) . . . . ? N5 Mg3 N6 C60 -64.0(11) . . . . ? C111 Mg3 N6 C60 116.3(9) . . . . ? K3 Mg3 N6 C60 177.1(10) . . . . ? K4 Mg3 N6 C60 104.5(9) . . . . ? N5 Mg3 N6 K4 -168.5(5) . . . . ? C111 Mg3 N6 K4 11.8(5) . . . . ? K3 Mg3 N6 K4 72.7(12) . . . . ? N7 K4 N6 C64 -81.9(10) . . . . ? C111 K4 N6 C64 114.8(6) . . . . ? C121 K4 N6 C64 55.5(7) . . . . ? C112 K4 N6 C64 134.3(6) . . . . ? C74 K4 N6 C64 -126.4(7) . . . . ? Mg4 K4 N6 C64 41.2(12) . . . . ? Mg3 K4 N6 C64 122.9(7) . . . . ? N7 K4 N6 C60 35.1(12) . . . . ? C111 K4 N6 C60 -128.2(8) . . . . ? C121 K4 N6 C60 172.6(7) . . . . ? C112 K4 N6 C60 -108.7(8) . . . . ? C74 K4 N6 C60 -9.3(10) . . . . ? Mg4 K4 N6 C60 158.2(8) . . . . ? Mg3 K4 N6 C60 -120.1(9) . . . . ? N7 K4 N6 Mg3 155.2(7) . . . . ? C111 K4 N6 Mg3 -8.1(3) . . . . ? C121 K4 N6 Mg3 -67.4(5) . . . . ? C112 K4 N6 Mg3 11.4(4) . . . . ? C74 K4 N6 Mg3 110.7(5) . . . . ? Mg4 K4 N6 Mg3 -81.7(10) . . . . ? N8 Mg4 N7 C70 -90.2(12) . . . . ? C121 Mg4 N7 C70 87.7(10) . . . . ? K4 Mg4 N7 C70 106.1(10) . . . . ? K1 Mg4 N7 C70 35.5(17) . . . . ? N8 Mg4 N7 C74 62.4(10) . . . . ? C121 Mg4 N7 C74 -119.7(9) . . . . ? K4 Mg4 N7 C74 -101.4(8) . . . . ? K1 Mg4 N7 C74 -171.9(10) . . . . ? N8 Mg4 N7 K4 163.8(5) . . . . ? C121 Mg4 N7 K4 -18.4(6) . . . . ? K1 Mg4 N7 K4 -70.5(12) . . . . ? N6 K4 N7 C70 36.3(12) . . . . ? C111 K4 N7 C70 -165.8(7) . . . . ? C121 K4 N7 C70 -109.9(7) . . . . ? C112 K4 N7 C70 176.0(7) . . . . ? C74 K4 N7 C70 118.3(10) . . . . ? Mg4 K4 N7 C70 -122.1(9) . . . . ? Mg3 K4 N7 C70 151.3(8) . . . . ? N6 K4 N7 C74 -82.0(11) . . . . ? C111 K4 N7 C74 76.0(7) . . . . ? C121 K4 N7 C74 131.8(7) . . . . ? C112 K4 N7 C74 57.7(7) . . . . ? Mg4 K4 N7 C74 119.6(9) . . . . ? Mg3 K4 N7 C74 33.0(12) . . . . ? N6 K4 N7 Mg4 158.4(6) . . . . ? C111 K4 N7 Mg4 -43.6(6) . . . . ? C121 K4 N7 Mg4 12.2(4) . . . . ? C112 K4 N7 Mg4 -61.9(5) . . . . ? C74 K4 N7 Mg4 -119.6(9) . . . . ? Mg3 K4 N7 Mg4 -86.5(8) . . . . ? N7 Mg4 N8 C84 -94.1(10) . . . . ? C121 Mg4 N8 C84 88.0(9) . . . . ? K4 Mg4 N8 C84 28.4(18) . . . . ? K1 Mg4 N8 C84 100.2(9) . . . . ? N7 Mg4 N8 C80 60.3(12) . . . . ? C121 Mg4 N8 C80 -117.6(9) . . . . ? K4 Mg4 N8 C80 -177.2(10) . . . . ? K1 Mg4 N8 C80 -105.4(10) . . . . ? N7 Mg4 N8 K1 165.7(6) . . . . ? C121 Mg4 N8 K1 -12.2(5) . . . . ? K4 Mg4 N8 K1 -71.8(13) . . . . ? N1 K1 N8 C84 76.8(10) . . . . ? C121 K1 N8 C84 -113.0(7) . . . . ? C91 K1 N8 C84 -49.8(7) . . . . ? C122 K1 N8 C84 -131.7(6) . . . . ? C14 K1 N8 C84 125.0(8) . . . . ? Mg4 K1 N8 C84 -121.3(7) . . . . ? Mg1 K1 N8 C84 -32.8(10) . . . . ? N1 K1 N8 C80 -39.6(13) . . . . ? C121 K1 N8 C80 130.7(9) . . . . ? C91 K1 N8 C80 -166.2(8) . . . . ? C84 K1 N8 C80 -116.4(10) . . . . ? C122 K1 N8 C80 111.9(8) . . . . ? C14 K1 N8 C80 8.6(11) . . . . ? Mg4 K1 N8 C80 122.3(9) . . . . ? Mg1 K1 N8 C80 -149.1(8) . . . . ? N1 K1 N8 Mg4 -161.9(7) . . . . ? C121 K1 N8 Mg4 8.4(3) . . . . ? C91 K1 N8 Mg4 71.6(5) . . . . ? C84 K1 N8 Mg4 121.3(7) . . . . ? C122 K1 N8 Mg4 -10.4(4) . . . . ? C14 K1 N8 Mg4 -113.7(6) . . . . ? Mg1 K1 N8 Mg4 88.6(7) . . . . ? C14 N1 C10 C11 -49.7(16) . . . . ? Mg1 N1 C10 C11 156.3(10) . . . . ? K1 N1 C10 C11 56.2(12) . . . . ? C14 N1 C10 C16 75.8(14) . . . . ? Mg1 N1 C10 C16 -78.3(13) . . . . ? K1 N1 C10 C16 -178.3(10) . . . . ? C14 N1 C10 C15 -166.4(10) . . . . ? Mg1 N1 C10 C15 39.6(13) . . . . ? K1 N1 C10 C15 -60.5(9) . . . . ? N1 C10 C11 C12 52.8(15) . . . . ? C16 C10 C11 C12 -76.4(15) . . . . ? C15 C10 C11 C12 169.6(11) . . . . ? C10 C11 C12 C13 -55.1(15) . . . . ? C11 C12 C13 C14 53.2(16) . . . . ? C10 N1 C14 C18 -78.1(14) . . . . ? Mg1 N1 C14 C18 75.2(12) . . . . ? K1 N1 C14 C18 175.6(9) . . . . ? C10 N1 C14 C13 50.2(14) . . . . ? Mg1 N1 C14 C13 -156.5(9) . . . . ? K1 N1 C14 C13 -56.2(10) . . . . ? C10 N1 C14 C17 168.0(11) . . . . ? Mg1 N1 C14 C17 -38.7(14) . . . . ? K1 N1 C14 C17 61.7(11) . . . . ? C10 N1 C14 K1 106.3(10) . . . . ? Mg1 N1 C14 K1 -100.4(7) . . . . ? C12 C13 C14 N1 -51.4(15) . . . . ? C12 C13 C14 C18 79.7(16) . . . . ? C12 C13 C14 C17 -170.2(12) . . . . ? C12 C13 C14 K1 -95.7(10) . . . . ? N8 K1 C14 N1 -134.5(7) . . . . ? C121 K1 C14 N1 119.3(7) . . . . ? C91 K1 C14 N1 41.3(7) . . . . ? C84 K1 C14 N1 -84.6(9) . . . . ? C122 K1 C14 N1 126.0(7) . . . . ? Mg4 K1 C14 N1 163.1(5) . . . . ? Mg1 K1 C14 N1 36.8(5) . . . . ? N8 K1 C14 C18 -158(6) . . . . ? N1 K1 C14 C18 -24(5) . . . . ? C121 K1 C14 C18 96(6) . . . . ? C91 K1 C14 C18 18(6) . . . . ? C84 K1 C14 C18 -108(6) . . . . ? C122 K1 C14 C18 102(6) . . . . ? Mg4 K1 C14 C18 140(6) . . . . ? Mg1 K1 C14 C18 13(6) . . . . ? N8 K1 C14 C13 -4.1(11) . . . . ? N1 K1 C14 C13 130.4(12) . . . . ? C121 K1 C14 C13 -110.3(8) . . . . ? C91 K1 C14 C13 171.8(8) . . . . ? C84 K1 C14 C13 45.9(12) . . . . ? C122 K1 C14 C13 -103.6(8) . . . . ? Mg4 K1 C14 C13 -66.5(9) . . . . ? Mg1 K1 C14 C13 167.3(9) . . . . ? N8 K1 C14 C17 104.6(8) . . . . ? N1 K1 C14 C17 -120.9(10) . . . . ? C121 K1 C14 C17 -1.6(8) . . . . ? C91 K1 C14 C17 -79.5(7) . . . . ? C84 K1 C14 C17 154.5(8) . . . . ? C122 K1 C14 C17 5.1(7) . . . . ? Mg4 K1 C14 C17 42.2(8) . . . . ? Mg1 K1 C14 C17 -84.1(7) . . . . ? C24 N2 C20 C26 166.8(10) . . . . ? Mg1 N2 C20 C26 -34.2(13) . . . . ? K2 N2 C20 C26 62.4(9) . . . . ? C24 N2 C20 C21 44.1(17) . . . . ? Mg1 N2 C20 C21 -156.9(12) . . . . ? K2 N2 C20 C21 -60.3(14) . . . . ? C24 N2 C20 C25 -76.6(15) . . . . ? Mg1 N2 C20 C25 82.4(15) . . . . ? K2 N2 C20 C25 179.0(12) . . . . ? N2 C20 C21 C22 -47.7(18) . . . . ? C26 C20 C21 C22 -167.0(11) . . . . ? C25 C20 C21 C22 75.7(16) . . . . ? C20 C21 C22 C23 50.9(16) . . . . ? C21 C22 C23 C24 -51.5(18) . . . . ? C20 N2 C24 C27 -165.0(11) . . . . ? Mg1 N2 C24 C27 36.3(13) . . . . ? K2 N2 C24 C27 -59.5(10) . . . . ? C20 N2 C24 C23 -44.0(14) . . . . ? Mg1 N2 C24 C23 157.3(8) . . . . ? K2 N2 C24 C23 61.5(9) . . . . ? C20 N2 C24 C28 76.6(14) . . . . ? Mg1 N2 C24 C28 -82.1(12) . . . . ? K2 N2 C24 C28 -177.9(10) . . . . ? C22 C23 C24 C27 169.0(15) . . . . ? C22 C23 C24 N2 48.7(17) . . . . ? C22 C23 C24 C28 -75.4(18) . . . . ? C34 N3 C30 C36 -165.2(11) . . . . ? Mg2 N3 C30 C36 35.9(14) . . . . ? K2 N3 C30 C36 -61.4(9) . . . . ? C34 N3 C30 C31 -45.7(16) . . . . ? Mg2 N3 C30 C31 155.4(10) . . . . ? K2 N3 C30 C31 58.1(11) . . . . ? C34 N3 C30 C35 78.6(14) . . . . ? Mg2 N3 C30 C35 -80.3(13) . . . . ? K2 N3 C30 C35 -177.6(9) . . . . ? C34 N3 C30 K2 -103.8(11) . . . . ? Mg2 N3 C30 K2 97.3(8) . . . . ? N2 K2 C30 N3 128.5(7) . . . . ? C91 K2 C30 N3 -119.4(7) . . . . ? C92 K2 C30 N3 -128.6(7) . . . . ? C101 K2 C30 N3 -40.0(7) . . . . ? Mg2 K2 C30 N3 -36.9(6) . . . . ? Mg1 K2 C30 N3 -165.3(6) . . . . ? N3 K2 C30 C36 120.6(10) . . . . ? N2 K2 C30 C36 -110.9(8) . . . . ? C91 K2 C30 C36 1.2(7) . . . . ? C92 K2 C30 C36 -8.0(7) . . . . ? C101 K2 C30 C36 80.6(6) . . . . ? Mg2 K2 C30 C36 83.7(6) . . . . ? Mg1 K2 C30 C36 -44.7(8) . . . . ? N3 K2 C30 C31 -128.4(12) . . . . ? N2 K2 C30 C31 0.1(11) . . . . ? C91 K2 C30 C31 112.2(8) . . . . ? C92 K2 C30 C31 103.0(8) . . . . ? C101 K2 C30 C31 -168.4(8) . . . . ? Mg2 K2 C30 C31 -165.3(9) . . . . ? Mg1 K2 C30 C31 66.2(10) . . . . ? N3 K2 C30 C35 13(5) . . . . ? N2 K2 C30 C35 141(5) . . . . ? C91 K2 C30 C35 -107(5) . . . . ? C92 K2 C30 C35 -116(5) . . . . ? C101 K2 C30 C35 -27(5) . . . . ? Mg2 K2 C30 C35 -24(5) . . . . ? Mg1 K2 C30 C35 -153(5) . . . . ? N3 C30 C31 C32 50.5(17) . . . . ? C36 C30 C31 C32 169.7(13) . . . . ? C35 C30 C31 C32 -76.3(16) . . . . ? K2 C30 C31 C32 96.8(12) . . . . ? C30 C31 C32 C33 -52.8(16) . . . . ? C31 C32 C33 C34 52.0(15) . . . . ? C32 C33 C34 N3 -48.3(16) . . . . ? C32 C33 C34 C37 -167.4(11) . . . . ? C32 C33 C34 C38 79.0(16) . . . . ? C30 N3 C34 C33 45.6(17) . . . . ? Mg2 N3 C34 C33 -155.3(11) . . . . ? K2 N3 C34 C33 -57.6(12) . . . . ? C30 N3 C34 C37 166.6(11) . . . . ? Mg2 N3 C34 C37 -34.4(13) . . . . ? K2 N3 C34 C37 63.4(9) . . . . ? C30 N3 C34 C38 -80.0(14) . . . . ? Mg2 N3 C34 C38 79.1(13) . . . . ? K2 N3 C34 C38 176.8(9) . . . . ? C44 N4 C40 C45 -164.9(10) . . . . ? Mg2 N4 C40 C45 38.1(11) . . . . ? K3 N4 C40 C45 -61.5(8) . . . . ? C44 N4 C40 C46 74.2(15) . . . . ? Mg2 N4 C40 C46 -82.8(15) . . . . ? K3 N4 C40 C46 177.6(11) . . . . ? C44 N4 C40 C41 -48.0(16) . . . . ? Mg2 N4 C40 C41 155.0(10) . . . . ? K3 N4 C40 C41 55.4(13) . . . . ? C45 C40 C41 C42 167.1(11) . . . . ? N4 C40 C41 C42 51.0(16) . . . . ? C46 C40 C41 C42 -75.5(15) . . . . ? C40 C41 C42 C43 -53.0(15) . . . . ? C41 C42 C43 C44 52.2(17) . . . . ? C41 C42 C43 K3 -28.4(12) . . . . ? N4 K3 C43 C44 -29.1(6) . . . . ? N5 K3 C43 C44 173.4(6) . . . . ? C101 K3 C43 C44 4.1(8) . . . . ? C111 K3 C43 C44 94.5(7) . . . . ? C102 K3 C43 C44 -13.5(9) . . . . ? Mg3 K3 C43 C44 134.5(6) . . . . ? Mg2 K3 C43 C44 -13.1(6) . . . . ? N4 K3 C43 C42 84.5(8) . . . . ? N5 K3 C43 C42 -72.9(8) . . . . ? C101 K3 C43 C42 117.7(8) . . . . ? C111 K3 C43 C42 -151.9(7) . . . . ? C102 K3 C43 C42 100.1(8) . . . . ? C44 K3 C43 C42 113.6(11) . . . . ? Mg3 K3 C43 C42 -111.8(7) . . . . ? Mg2 K3 C43 C42 100.5(7) . . . . ? C40 N4 C44 C48 166.6(11) . . . . ? Mg2 N4 C44 C48 -37.0(15) . . . . ? K3 N4 C44 C48 61.1(11) . . . . ? C40 N4 C44 C43 47.0(15) . . . . ? Mg2 N4 C44 C43 -156.6(9) . . . . ? K3 N4 C44 C43 -58.5(11) . . . . ? C40 N4 C44 C47 -72.1(13) . . . . ? Mg2 N4 C44 C47 84.3(12) . . . . ? K3 N4 C44 C47 -177.6(10) . . . . ? C40 N4 C44 K3 105.5(8) . . . . ? Mg2 N4 C44 K3 -98.1(7) . . . . ? C42 C43 C44 N4 -48.5(18) . . . . ? K3 C43 C44 N4 47.9(9) . . . . ? C42 C43 C44 C48 -168.9(15) . . . . ? K3 C43 C44 C48 -72.6(12) . . . . ? C42 C43 C44 C47 76.6(16) . . . . ? K3 C43 C44 C47 173.0(10) . . . . ? C42 C43 C44 K3 -96.4(13) . . . . ? N5 K3 C44 N4 -135.7(6) . . . . ? C101 K3 C44 N4 57.9(6) . . . . ? C111 K3 C44 N4 136.3(6) . . . . ? C102 K3 C44 N4 43.1(6) . . . . ? C43 K3 C44 N4 -126.0(10) . . . . ? Mg3 K3 C44 N4 165.5(4) . . . . ? Mg2 K3 C44 N4 37.4(5) . . . . ? N4 K3 C44 C48 -122.2(10) . . . . ? N5 K3 C44 C48 102.1(9) . . . . ? C101 K3 C44 C48 -64.4(8) . . . . ? C111 K3 C44 C48 14.1(9) . . . . ? C102 K3 C44 C48 -79.1(9) . . . . ? C43 K3 C44 C48 111.7(11) . . . . ? Mg3 K3 C44 C48 43.3(9) . . . . ? Mg2 K3 C44 C48 -84.8(8) . . . . ? N4 K3 C44 C43 126.0(10) . . . . ? N5 K3 C44 C43 -9.7(9) . . . . ? C101 K3 C44 C43 -176.1(7) . . . . ? C111 K3 C44 C43 -97.6(7) . . . . ? C102 K3 C44 C43 169.2(7) . . . . ? Mg3 K3 C44 C43 -68.4(8) . . . . ? Mg2 K3 C44 C43 163.4(8) . . . . ? N4 K3 C44 C47 18(7) . . . . ? N5 K3 C44 C47 -118(7) . . . . ? C101 K3 C44 C47 76(7) . . . . ? C111 K3 C44 C47 154(7) . . . . ? C102 K3 C44 C47 61(7) . . . . ? C43 K3 C44 C47 -108(7) . . . . ? Mg3 K3 C44 C47 -177(7) . . . . ? Mg2 K3 C44 C47 55(7) . . . . ? C54 N5 C50 C56 -167.1(10) . . . . ? Mg3 N5 C50 C56 40.1(12) . . . . ? K3 N5 C50 C56 -58.5(9) . . . . ? C54 N5 C50 C51 -50.6(14) . . . . ? Mg3 N5 C50 C51 156.5(9) . . . . ? K3 N5 C50 C51 57.9(11) . . . . ? C54 N5 C50 C55 75.9(14) . . . . ? Mg3 N5 C50 C55 -76.9(14) . . . . ? K3 N5 C50 C55 -175.6(10) . . . . ? N5 C50 C51 C52 51.8(14) . . . . ? C56 C50 C51 C52 169.7(10) . . . . ? C55 C50 C51 C52 -79.5(14) . . . . ? C50 C51 C52 C53 -55.3(14) . . . . ? C51 C52 C53 C54 58.0(15) . . . . ? C50 N5 C54 C57 168.7(10) . . . . ? Mg3 N5 C54 C57 -38.8(12) . . . . ? K3 N5 C54 C57 59.0(10) . . . . ? C50 N5 C54 C58 -72.3(14) . . . . ? Mg3 N5 C54 C58 80.2(13) . . . . ? K3 N5 C54 C58 178.1(10) . . . . ? C50 N5 C54 C53 51.9(13) . . . . ? Mg3 N5 C54 C53 -155.6(9) . . . . ? K3 N5 C54 C53 -57.8(10) . . . . ? C52 C53 C54 N5 -56.2(15) . . . . ? C52 C53 C54 C57 -172.4(12) . . . . ? C52 C53 C54 C58 71.4(17) . . . . ? C64 N6 C60 C65 166.1(9) . . . . ? Mg3 N6 C60 C65 -38.5(11) . . . . ? K4 N6 C60 C65 61.2(8) . . . . ? C64 N6 C60 C66 -74.3(15) . . . . ? Mg3 N6 C60 C66 81.0(15) . . . . ? K4 N6 C60 C66 -179.2(11) . . . . ? C64 N6 C60 C61 49.0(15) . . . . ? Mg3 N6 C60 C61 -155.7(10) . . . . ? K4 N6 C60 C61 -55.9(13) . . . . ? C65 C60 C61 C62 -168.3(11) . . . . ? N6 C60 C61 C62 -54.1(17) . . . . ? C66 C60 C61 C62 72.5(17) . . . . ? C60 C61 C62 C63 55.5(16) . . . . ? C61 C62 C63 C64 -53.3(17) . . . . ? C60 N6 C64 C63 -50.3(14) . . . . ? Mg3 N6 C64 C63 155.2(8) . . . . ? K4 N6 C64 C63 56.2(10) . . . . ? C60 N6 C64 C67 74.8(13) . . . . ? Mg3 N6 C64 C67 -79.7(12) . . . . ? K4 N6 C64 C67 -178.7(10) . . . . ? C60 N6 C64 C68 -170.1(10) . . . . ? Mg3 N6 C64 C68 35.4(13) . . . . ? K4 N6 C64 C68 -63.6(9) . . . . ? C62 C63 C64 N6 52.2(16) . . . . ? C62 C63 C64 C67 -76.8(16) . . . . ? C62 C63 C64 C68 170.4(13) . . . . ? C74 N7 C70 C71 50.6(15) . . . . ? Mg4 N7 C70 C71 -155.8(9) . . . . ? K4 N7 C70 C71 -55.8(12) . . . . ? C74 N7 C70 C76 168.5(10) . . . . ? Mg4 N7 C70 C76 -37.9(12) . . . . ? K4 N7 C70 C76 62.1(9) . . . . ? C74 N7 C70 C75 -75.7(13) . . . . ? Mg4 N7 C70 C75 77.9(13) . . . . ? K4 N7 C70 C75 177.9(9) . . . . ? N7 C70 C71 C72 -52.0(15) . . . . ? C76 C70 C71 C72 -168.0(11) . . . . ? C75 C70 C71 C72 76.0(15) . . . . ? C70 C71 C72 C73 56.5(14) . . . . ? C71 C72 C73 C74 -57.3(15) . . . . ? C70 N7 C74 C78 74.2(14) . . . . ? Mg4 N7 C74 C78 -79.9(12) . . . . ? K4 N7 C74 C78 -177.2(10) . . . . ? C70 N7 C74 C77 -168.5(11) . . . . ? Mg4 N7 C74 C77 37.3(13) . . . . ? K4 N7 C74 C77 -59.9(10) . . . . ? C70 N7 C74 C73 -50.7(14) . . . . ? Mg4 N7 C74 C73 155.2(8) . . . . ? K4 N7 C74 C73 58.0(10) . . . . ? C70 N7 C74 K4 -108.7(9) . . . . ? Mg4 N7 C74 K4 97.2(6) . . . . ? C72 C73 C74 C78 -73.9(16) . . . . ? C72 C73 C74 N7 54.7(15) . . . . ? C72 C73 C74 C77 171.7(12) . . . . ? C72 C73 C74 K4 100.7(11) . . . . ? N7 K4 C74 C78 17(6) . . . . ? N6 K4 C74 C78 154(6) . . . . ? C111 K4 C74 C78 -106(7) . . . . ? C121 K4 C74 C78 -27(7) . . . . ? C112 K4 C74 C78 -112(7) . . . . ? Mg4 K4 C74 C78 -22(7) . . . . ? Mg3 K4 C74 C78 -150(7) . . . . ? N6 K4 C74 N7 137.0(7) . . . . ? C111 K4 C74 N7 -123.3(7) . . . . ? C121 K4 C74 N7 -44.4(7) . . . . ? C112 K4 C74 N7 -128.8(7) . . . . ? Mg4 K4 C74 N7 -39.0(6) . . . . ? Mg3 K4 C74 N7 -167.1(5) . . . . ? N7 K4 C74 C77 121.3(10) . . . . ? N6 K4 C74 C77 -101.6(8) . . . . ? C111 K4 C74 C77 -2.0(8) . . . . ? C121 K4 C74 C77 76.9(7) . . . . ? C112 K4 C74 C77 -7.4(7) . . . . ? Mg4 K4 C74 C77 82.3(7) . . . . ? Mg3 K4 C74 C77 -45.7(8) . . . . ? N7 K4 C74 C73 -126.4(11) . . . . ? N6 K4 C74 C73 10.6(11) . . . . ? C111 K4 C74 C73 110.3(7) . . . . ? C121 K4 C74 C73 -170.8(8) . . . . ? C112 K4 C74 C73 104.8(8) . . . . ? Mg4 K4 C74 C73 -165.4(9) . . . . ? Mg3 K4 C74 C73 66.5(9) . . . . ? C84 N8 C80 C81 -46.0(16) . . . . ? Mg4 N8 C80 C81 157.9(11) . . . . ? K1 N8 C80 C81 58.0(13) . . . . ? C84 N8 C80 C86 -168.2(11) . . . . ? Mg4 N8 C80 C86 35.7(13) . . . . ? K1 N8 C80 C86 -64.2(10) . . . . ? C84 N8 C80 C85 78.4(15) . . . . ? Mg4 N8 C80 C85 -77.7(14) . . . . ? K1 N8 C80 C85 -177.6(10) . . . . ? N8 C80 C81 C82 50.2(17) . . . . ? C86 C80 C81 C82 167.8(11) . . . . ? C85 C80 C81 C82 -76.4(14) . . . . ? C80 C81 C82 C83 -52.1(16) . . . . ? C81 C82 C83 C84 52.0(18) . . . . ? C80 N8 C84 C83 47.1(14) . . . . ? Mg4 N8 C84 C83 -156.7(8) . . . . ? K1 N8 C84 C83 -59.6(10) . . . . ? C80 N8 C84 C88 167.0(10) . . . . ? Mg4 N8 C84 C88 -36.8(13) . . . . ? K1 N8 C84 C88 60.3(10) . . . . ? C80 N8 C84 C87 -79.1(14) . . . . ? Mg4 N8 C84 C87 77.0(12) . . . . ? K1 N8 C84 C87 174.1(9) . . . . ? C80 N8 C84 K1 106.7(9) . . . . ? Mg4 N8 C84 K1 -97.1(7) . . . . ? C82 C83 C84 N8 -50.6(17) . . . . ? C82 C83 C84 C88 -169.5(13) . . . . ? C82 C83 C84 C87 79.0(17) . . . . ? C82 C83 C84 K1 -97.9(13) . . . . ? N1 K1 C84 N8 -141.1(6) . . . . ? C121 K1 C84 N8 61.3(6) . . . . ? C91 K1 C84 N8 140.1(6) . . . . ? C122 K1 C84 N8 50.1(6) . . . . ? C14 K1 C84 N8 -98.9(8) . . . . ? Mg4 K1 C84 N8 37.8(5) . . . . ? Mg1 K1 C84 N8 165.4(5) . . . . ? N8 K1 C84 C83 127.3(11) . . . . ? N1 K1 C84 C83 -13.8(10) . . . . ? C121 K1 C84 C83 -171.5(8) . . . . ? C91 K1 C84 C83 -92.6(8) . . . . ? C122 K1 C84 C83 177.4(8) . . . . ? C14 K1 C84 C83 28.4(12) . . . . ? Mg4 K1 C84 C83 165.1(9) . . . . ? Mg1 K1 C84 C83 -67.3(9) . . . . ? N8 K1 C84 C88 -120.9(10) . . . . ? N1 K1 C84 C88 98.0(7) . . . . ? C121 K1 C84 C88 -59.6(7) . . . . ? C91 K1 C84 C88 19.2(7) . . . . ? C122 K1 C84 C88 -70.8(7) . . . . ? C14 K1 C84 C88 140.2(8) . . . . ? Mg4 K1 C84 C88 -83.1(7) . . . . ? Mg1 K1 C84 C88 44.5(8) . . . . ? N8 K1 C84 C87 -34(6) . . . . ? N1 K1 C84 C87 -175(6) . . . . ? C121 K1 C84 C87 27(6) . . . . ? C91 K1 C84 C87 106(6) . . . . ? C122 K1 C84 C87 16(6) . . . . ? C14 K1 C84 C87 -133(6) . . . . ? Mg4 K1 C84 C87 4(6) . . . . ? Mg1 K1 C84 C87 131(6) . . . . ? N1 Mg1 C91 C92 89.7(9) . . . . ? N2 Mg1 C91 C92 -90.1(10) . . . . ? K2 Mg1 C91 C92 -79.4(8) . . . . ? K1 Mg1 C91 C92 106.0(9) . . . . ? N1 Mg1 C91 K2 169.1(4) . . . . ? N2 Mg1 C91 K2 -10.7(5) . . . . ? K1 Mg1 C91 K2 -174.5(4) . . . . ? N1 Mg1 C91 K1 -16.4(5) . . . . ? N2 Mg1 C91 K1 163.8(4) . . . . ? K2 Mg1 C91 K1 174.5(4) . . . . ? N3 K2 C91 C92 -51.0(8) . . . . ? N2 K2 C91 C92 127.7(7) . . . . ? C101 K2 C91 C92 -100.9(6) . . . . ? C30 K2 C91 C92 -19.7(7) . . . . ? Mg2 K2 C91 C92 -73.4(6) . . . . ? Mg1 K2 C91 C92 120.6(8) . . . . ? N3 K2 C91 Mg1 -171.6(4) . . . . ? N2 K2 C91 Mg1 7.2(4) . . . . ? C92 K2 C91 Mg1 -120.6(8) . . . . ? C101 K2 C91 Mg1 138.6(5) . . . . ? C30 K2 C91 Mg1 -140.2(3) . . . . ? Mg2 K2 C91 Mg1 166.0(3) . . . . ? N3 K2 C91 K1 165.8(16) . . . . ? N2 K2 C91 K1 -15.4(17) . . . . ? C92 K2 C91 K1 -143(2) . . . . ? C101 K2 C91 K1 116.0(18) . . . . ? C30 K2 C91 K1 -162.9(16) . . . . ? Mg2 K2 C91 K1 143.4(17) . . . . ? Mg1 K2 C91 K1 -22.6(15) . . . . ? N8 K1 C91 C92 52.7(8) . . . . ? N1 K1 C91 C92 -107.4(7) . . . . ? C121 K1 C91 C92 110.7(7) . . . . ? C84 K1 C91 C92 32.5(8) . . . . ? C122 K1 C91 C92 135.5(7) . . . . ? C14 K1 C91 C92 -124.4(7) . . . . ? Mg4 K1 C91 C92 87.6(7) . . . . ? Mg1 K1 C91 C92 -118.4(8) . . . . ? N8 K1 C91 Mg1 171.1(3) . . . . ? N1 K1 C91 Mg1 11.0(4) . . . . ? C121 K1 C91 Mg1 -130.9(5) . . . . ? C84 K1 C91 Mg1 150.9(4) . . . . ? C122 K1 C91 Mg1 -106.1(5) . . . . ? C14 K1 C91 Mg1 -6.0(4) . . . . ? Mg4 K1 C91 Mg1 -154.0(3) . . . . ? N8 K1 C91 K2 -166.1(16) . . . . ? N1 K1 C91 K2 33.8(17) . . . . ? C121 K1 C91 K2 -108.1(18) . . . . ? C84 K1 C91 K2 173.7(17) . . . . ? C122 K1 C91 K2 -83.3(18) . . . . ? C14 K1 C91 K2 16.8(18) . . . . ? Mg4 K1 C91 K2 -131.2(17) . . . . ? Mg1 K1 C91 K2 22.8(15) . . . . ? Mg1 C91 C92 C93 174.6(9) . . . . ? K2 C91 C92 C93 93.6(11) . . . . ? K1 C91 C92 C93 -95.3(11) . . . . ? Mg1 C91 C92 K2 80.9(7) . . . . ? K1 C91 C92 K2 171.1(5) . . . . ? N3 K2 C92 C93 28.3(12) . . . . ? N2 K2 C92 C93 -162.7(11) . . . . ? C91 K2 C92 C93 -114.7(13) . . . . ? C101 K2 C92 C93 -37.3(11) . . . . ? C30 K2 C92 C93 49.5(11) . . . . ? Mg2 K2 C92 C93 -2.0(11) . . . . ? Mg1 K2 C92 C93 -153.1(12) . . . . ? N3 K2 C92 C91 143.0(6) . . . . ? N2 K2 C92 C91 -48.1(6) . . . . ? C101 K2 C92 C91 77.3(6) . . . . ? C30 K2 C92 C91 164.1(6) . . . . ? Mg2 K2 C92 C91 112.7(6) . . . . ? Mg1 K2 C92 C91 -38.4(5) . . . . ? C91 C92 C93 C94 175.8(13) . . . . ? K2 C92 C93 C94 -111.6(13) . . . . ? N4 Mg2 C101 C102 89.3(10) . . . . ? N3 Mg2 C101 C102 -88.2(10) . . . . ? K2 Mg2 C101 C102 -107.9(10) . . . . ? K3 Mg2 C101 C102 82.7(9) . . . . ? N4 Mg2 C101 K3 6.6(5) . . . . ? N3 Mg2 C101 K3 -171.0(4) . . . . ? K2 Mg2 C101 K3 169.4(4) . . . . ? N4 Mg2 C101 K2 -162.9(4) . . . . ? N3 Mg2 C101 K2 19.6(5) . . . . ? K3 Mg2 C101 K2 -169.4(4) . . . . ? N4 K3 C101 C102 -123.8(7) . . . . ? N5 K3 C101 C102 45.0(8) . . . . ? C111 K3 C101 C102 97.5(6) . . . . ? C44 K3 C101 C102 -146.2(6) . . . . ? C43 K3 C101 C102 -148.0(6) . . . . ? Mg3 K3 C101 C102 70.0(6) . . . . ? Mg2 K3 C101 C102 -119.3(8) . . . . ? N4 K3 C101 Mg2 -4.4(4) . . . . ? N5 K3 C101 Mg2 164.4(3) . . . . ? C111 K3 C101 Mg2 -143.2(5) . . . . ? C102 K3 C101 Mg2 119.3(8) . . . . ? C44 K3 C101 Mg2 -26.9(4) . . . . ? C43 K3 C101 Mg2 -28.7(5) . . . . ? Mg3 K3 C101 Mg2 -170.7(3) . . . . ? N4 K3 C101 K2 29.8(12) . . . . ? N5 K3 C101 K2 -161.4(11) . . . . ? C111 K3 C101 K2 -109.0(13) . . . . ? C102 K3 C101 K2 153.6(17) . . . . ? C44 K3 C101 K2 7.3(13) . . . . ? C43 K3 C101 K2 5.6(14) . . . . ? Mg3 K3 C101 K2 -136.4(12) . . . . ? Mg2 K3 C101 K2 34.2(10) . . . . ? N3 K2 C101 C102 104.2(8) . . . . ? N2 K2 C101 C102 -51.3(8) . . . . ? C91 K2 C101 C102 -111.1(8) . . . . ? C92 K2 C101 C102 -138.5(8) . . . . ? C30 K2 C101 C102 121.0(7) . . . . ? Mg2 K2 C101 C102 116.9(9) . . . . ? Mg1 K2 C101 C102 -86.3(7) . . . . ? N3 K2 C101 Mg2 -12.7(4) . . . . ? N2 K2 C101 Mg2 -168.3(3) . . . . ? C91 K2 C101 Mg2 132.0(4) . . . . ? C92 K2 C101 Mg2 104.6(5) . . . . ? C30 K2 C101 Mg2 4.1(4) . . . . ? Mg1 K2 C101 Mg2 156.7(3) . . . . ? N3 K2 C101 K3 -47.5(12) . . . . ? N2 K2 C101 K3 157.0(11) . . . . ? C91 K2 C101 K3 97.2(13) . . . . ? C92 K2 C101 K3 69.9(13) . . . . ? C30 K2 C101 K3 -30.7(13) . . . . ? Mg2 K2 C101 K3 -34.7(10) . . . . ? Mg1 K2 C101 K3 122.0(12) . . . . ? Mg2 C101 C102 C103 -174.4(10) . . . . ? K3 C101 C102 C103 -92.2(12) . . . . ? K2 C101 C102 C103 96.5(12) . . . . ? Mg2 C101 C102 K3 -82.2(7) . . . . ? K2 C101 C102 K3 -171.2(5) . . . . ? N4 K3 C102 C101 51.3(6) . . . . ? N5 K3 C102 C101 -146.3(6) . . . . ? C111 K3 C102 C101 -80.2(6) . . . . ? C44 K3 C102 C101 34.5(7) . . . . ? C43 K3 C102 C101 40.4(8) . . . . ? Mg3 K3 C102 C101 -115.2(6) . . . . ? Mg2 K3 C102 C101 39.9(5) . . . . ? N4 K3 C102 C103 166.1(11) . . . . ? N5 K3 C102 C103 -31.5(12) . . . . ? C101 K3 C102 C103 114.7(13) . . . . ? C111 K3 C102 C103 34.5(11) . . . . ? C44 K3 C102 C103 149.2(10) . . . . ? C43 K3 C102 C103 155.2(10) . . . . ? Mg3 K3 C102 C103 -0.5(11) . . . . ? Mg2 K3 C102 C103 154.7(12) . . . . ? C101 C102 C103 C104 -175.4(15) . . . . ? K3 C102 C103 C104 113.9(15) . . . . ? N6 Mg3 C111 C112 -98.9(10) . . . . ? N5 Mg3 C111 C112 81.4(11) . . . . ? K3 Mg3 C111 C112 97.3(10) . . . . ? K4 Mg3 C111 C112 -87.6(10) . . . . ? N6 Mg3 C111 K4 -11.2(5) . . . . ? N5 Mg3 C111 K4 169.0(4) . . . . ? K3 Mg3 C111 K4 -175.0(4) . . . . ? N6 Mg3 C111 K3 163.8(4) . . . . ? N5 Mg3 C111 K3 -15.9(5) . . . . ? K4 Mg3 C111 K3 175.0(4) . . . . ? N7 K4 C111 C112 -42.6(7) . . . . ? N6 K4 C111 C112 127.8(6) . . . . ? C121 K4 C111 C112 -94.1(6) . . . . ? C74 K4 C111 C112 -12.9(7) . . . . ? Mg4 K4 C111 C112 -66.4(6) . . . . ? Mg3 K4 C111 C112 120.3(7) . . . . ? N7 K4 C111 Mg3 -162.9(4) . . . . ? N6 K4 C111 Mg3 7.6(3) . . . . ? C121 K4 C111 Mg3 145.7(5) . . . . ? C112 K4 C111 Mg3 -120.3(7) . . . . ? C74 K4 C111 Mg3 -133.1(4) . . . . ? Mg4 K4 C111 Mg3 173.3(3) . . . . ? N7 K4 C111 K3 174.5(16) . . . . ? N6 K4 C111 K3 -15.0(18) . . . . ? C121 K4 C111 K3 123.1(19) . . . . ? C112 K4 C111 K3 -143(2) . . . . ? C74 K4 C111 K3 -155.7(18) . . . . ? Mg4 K4 C111 K3 150.7(18) . . . . ? Mg3 K4 C111 K3 -22.6(16) . . . . ? N4 K3 C111 C112 54.0(7) . . . . ? N5 K3 C111 C112 -108.9(7) . . . . ? C101 K3 C111 C112 108.9(7) . . . . ? C102 K3 C111 C112 135.1(7) . . . . ? C44 K3 C111 C112 31.3(7) . . . . ? C43 K3 C111 C112 3.2(7) . . . . ? Mg3 K3 C111 C112 -119.4(7) . . . . ? Mg2 K3 C111 C112 86.3(6) . . . . ? N4 K3 C111 Mg3 173.4(3) . . . . ? N5 K3 C111 Mg3 10.5(4) . . . . ? C101 K3 C111 Mg3 -131.7(4) . . . . ? C102 K3 C111 Mg3 -105.5(5) . . . . ? C44 K3 C111 Mg3 150.7(3) . . . . ? C43 K3 C111 Mg3 122.6(4) . . . . ? Mg2 K3 C111 Mg3 -154.3(3) . . . . ? N4 K3 C111 K4 -163.8(17) . . . . ? N5 K3 C111 K4 33.3(18) . . . . ? C101 K3 C111 K4 -109.0(19) . . . . ? C102 K3 C111 K4 -82.7(19) . . . . ? C44 K3 C111 K4 173.4(18) . . . . ? C43 K3 C111 K4 145.3(18) . . . . ? Mg3 K3 C111 K4 22.8(16) . . . . ? Mg2 K3 C111 K4 -131.6(18) . . . . ? Mg3 C111 C112 C113 175.5(10) . . . . ? K4 C111 C112 C113 90.1(12) . . . . ? K3 C111 C112 C113 -97.8(12) . . . . ? Mg3 C111 C112 K4 85.4(7) . . . . ? K3 C111 C112 K4 172.1(4) . . . . ? N7 K4 C112 C111 148.0(5) . . . . ? N6 K4 C112 C111 -47.5(6) . . . . ? C121 K4 C112 C111 83.2(6) . . . . ? C74 K4 C112 C111 169.3(6) . . . . ? Mg4 K4 C112 C111 118.3(5) . . . . ? Mg3 K4 C112 C111 -39.6(5) . . . . ? N7 K4 C112 C113 35.2(11) . . . . ? N6 K4 C112 C113 -160.3(10) . . . . ? C111 K4 C112 C113 -112.8(12) . . . . ? C121 K4 C112 C113 -29.6(10) . . . . ? C74 K4 C112 C113 56.4(10) . . . . ? Mg4 K4 C112 C113 5.5(10) . . . . ? Mg3 K4 C112 C113 -152.4(11) . . . . ? C111 C112 C113 C114 175.2(14) . . . . ? K4 C112 C113 C114 -117.5(13) . . . . ? N7 Mg4 C121 C122 -79.7(11) . . . . ? N8 Mg4 C121 C122 98.7(10) . . . . ? K4 Mg4 C121 C122 -96.6(10) . . . . ? K1 Mg4 C121 C122 87.3(10) . . . . ? N7 Mg4 C121 K1 -166.9(4) . . . . ? N8 Mg4 C121 K1 11.5(5) . . . . ? K4 Mg4 C121 K1 176.1(4) . . . . ? N7 Mg4 C121 K4 16.9(5) . . . . ? N8 Mg4 C121 K4 -164.7(4) . . . . ? K1 Mg4 C121 K4 -176.1(4) . . . . ? N8 K1 C121 C122 -130.0(7) . . . . ? N1 K1 C121 C122 44.9(8) . . . . ? C91 K1 C121 C122 95.5(6) . . . . ? C84 K1 C121 C122 -153.4(7) . . . . ? C14 K1 C121 C122 15.9(7) . . . . ? Mg4 K1 C121 C122 -122.1(8) . . . . ? Mg1 K1 C121 C122 68.3(6) . . . . ? N8 K1 C121 Mg4 -7.8(3) . . . . ? N1 K1 C121 Mg4 167.0(4) . . . . ? C91 K1 C121 Mg4 -142.4(4) . . . . ? C84 K1 C121 Mg4 -31.2(4) . . . . ? C122 K1 C121 Mg4 122.1(8) . . . . ? C14 K1 C121 Mg4 138.0(4) . . . . ? Mg1 K1 C121 Mg4 -169.5(3) . . . . ? N8 K1 C121 K4 7.7(18) . . . . ? N1 K1 C121 K4 -177.5(16) . . . . ? C91 K1 C121 K4 -126.9(18) . . . . ? C84 K1 C121 K4 -15.7(18) . . . . ? C122 K1 C121 K4 138(2) . . . . ? C14 K1 C121 K4 153.5(17) . . . . ? Mg4 K1 C121 K4 15.5(15) . . . . ? Mg1 K1 C121 K4 -154.0(17) . . . . ? N7 K4 C121 C122 109.9(7) . . . . ? N6 K4 C121 C122 -52.9(8) . . . . ? C111 K4 C121 C122 -106.5(7) . . . . ? C112 K4 C121 C122 -131.4(7) . . . . ? C74 K4 C121 C122 128.2(7) . . . . ? Mg4 K4 C121 C122 121.3(8) . . . . ? Mg3 K4 C121 C122 -85.7(6) . . . . ? N7 K4 C121 Mg4 -11.4(4) . . . . ? N6 K4 C121 Mg4 -174.2(3) . . . . ? C111 K4 C121 Mg4 132.2(4) . . . . ? C112 K4 C121 Mg4 107.3(5) . . . . ? C74 K4 C121 Mg4 7.0(4) . . . . ? Mg3 K4 C121 Mg4 153.0(3) . . . . ? N7 K4 C121 K1 -27.0(18) . . . . ? N6 K4 C121 K1 170.3(16) . . . . ? C111 K4 C121 K1 116.7(19) . . . . ? C112 K4 C121 K1 91.8(18) . . . . ? C74 K4 C121 K1 -8.6(18) . . . . ? Mg4 K4 C121 K1 -15.6(15) . . . . ? Mg3 K4 C121 K1 137.4(17) . . . . ? Mg4 C121 C122 C123 -173.8(9) . . . . ? K1 C121 C122 C123 -90.2(11) . . . . ? K4 C121 C122 C123 99.7(11) . . . . ? Mg4 C121 C122 K1 -83.6(8) . . . . ? K4 C121 C122 K1 -170.2(5) . . . . ? N8 K1 C122 C121 46.3(6) . . . . ? N1 K1 C122 C121 -145.5(6) . . . . ? C91 K1 C122 C121 -81.8(6) . . . . ? C84 K1 C122 C121 27.2(7) . . . . ? C14 K1 C122 C121 -166.7(6) . . . . ? Mg4 K1 C122 C121 39.1(6) . . . . ? Mg1 K1 C122 C121 -116.0(6) . . . . ? N8 K1 C122 C123 159.8(10) . . . . ? N1 K1 C122 C123 -32.0(11) . . . . ? C121 K1 C122 C123 113.5(12) . . . . ? C91 K1 C122 C123 31.6(10) . . . . ? C84 K1 C122 C123 140.6(10) . . . . ? C14 K1 C122 C123 -53.2(10) . . . . ? Mg4 K1 C122 C123 152.5(11) . . . . ? Mg1 K1 C122 C123 -2.5(10) . . . . ? C121 C122 C123 C124 -173.5(14) . . . . ? K1 C122 C123 C124 119.8(13) . . . . ? _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 70.00 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 2.270 _refine_diff_density_min -0.738 _refine_diff_density_rms 0.132 _database_code_depnum_ccdc_archive 'CCDC 964189' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_srbf1208 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C168 H342 K6 Mg6 N12' _chemical_formula_weight 2911.00 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting trigonal _symmetry_space_group_name_H-M R-3 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' _cell_length_a 37.852(2) _cell_length_b 37.852(2) _cell_length_c 11.5850(6) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 14374.9(13) _cell_formula_units_Z 3 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used 4520 _cell_measurement_theta_min 3.2227 _cell_measurement_theta_max 28.8493 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.16 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.009 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4860 _exptl_absorpt_coefficient_mu 0.202 _exptl_absorpt_correction_T_min 0.98736 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET) (compiled Aug 27 2010,11:50:40) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 123(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Oxford Diffraction Xcalibur, E' _diffrn_measurement_method 'omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 14300 _diffrn_reflns_av_R_equivalents 0.0314 _diffrn_reflns_av_sigmaI/netI 0.0634 _diffrn_reflns_limit_h_min -29 _diffrn_reflns_limit_h_max 48 _diffrn_reflns_limit_k_min -48 _diffrn_reflns_limit_k_max 47 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_theta_min 4.17 _diffrn_reflns_theta_max 26.99 _reflns_number_total 6852 _reflns_number_gt 4631 _reflns_threshold_expression I>2sigma(I) _computing_data_collection ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET) (compiled Aug 27 2010,11:50:40) ; _computing_cell_refinement ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET) (compiled Aug 27 2010,11:50:40) ; _computing_data_reduction ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET) (compiled Aug 27 2010,11:50:40) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _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^)+(0.0721P)^2^+32.5533P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6852 _refine_ls_number_parameters 312 _refine_ls_number_restraints 3 _refine_ls_R_factor_all 0.1005 _refine_ls_R_factor_gt 0.0621 _refine_ls_wR_factor_ref 0.1734 _refine_ls_wR_factor_gt 0.1475 _refine_ls_goodness_of_fit_ref 1.021 _refine_ls_restrained_S_all 1.021 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group K1 K 0.919962(18) 0.111693(19) 0.00985(5) 0.03380(18) Uani 1 1 d . . . Mg1 Mg 0.83559(3) 0.02242(3) -0.12686(7) 0.0291(2) Uani 1 1 d . . . N1 N 0.84647(6) 0.08030(6) -0.15089(16) 0.0222(4) Uani 1 1 d . . . C1 C 0.86456(8) 0.09989(8) -0.2624(2) 0.0289(6) Uani 1 1 d . . . C2 C 0.88939(10) 0.14666(8) -0.2511(2) 0.0441(8) Uani 1 1 d . . . H2A H 0.9141 0.1543 -0.2043 0.053 Uiso 1 1 calc R . . H2B H 0.8984 0.1588 -0.3287 0.053 Uiso 1 1 calc R . . C3 C 0.86538(12) 0.16398(9) -0.1957(3) 0.0499(9) Uani 1 1 d . . . H3A H 0.8426 0.1595 -0.2469 0.060 Uiso 1 1 calc R . . H3B H 0.8832 0.1937 -0.1846 0.060 Uiso 1 1 calc R . . C4 C 0.84869(9) 0.14362(9) -0.0799(2) 0.0375(7) Uani 1 1 d . . . H4A H 0.8312 0.1537 -0.0476 0.045 Uiso 1 1 calc R . . H4B H 0.8717 0.1513 -0.0259 0.045 Uiso 1 1 calc R . . C5 C 0.82367(8) 0.09669(8) -0.0895(2) 0.0285(6) Uani 1 1 d . . . C6 C 0.89394(9) 0.08518(10) -0.2967(3) 0.0424(7) Uani 1 1 d . . . H6A H 0.9134 0.0908 -0.2339 0.064 Uiso 1 1 calc R . . H6B H 0.9088 0.0995 -0.3666 0.064 Uiso 1 1 calc R . . H6C H 0.8785 0.0558 -0.3118 0.064 Uiso 1 1 calc R . . C7 C 0.83403(9) 0.08859(9) -0.3631(2) 0.0380(7) Uani 1 1 d . . . H7A H 0.8157 0.0590 -0.3643 0.057 Uiso 1 1 calc R . . H7B H 0.8490 0.0973 -0.4362 0.057 Uiso 1 1 calc R . . H7C H 0.8181 0.1023 -0.3526 0.057 Uiso 1 1 calc R . . C8 C 0.81573(9) 0.07961(9) 0.0334(2) 0.0345(6) Uani 1 1 d . . . H8A H 0.7990 0.0498 0.0306 0.052 Uiso 1 1 calc R . . H8B H 0.8013 0.0907 0.0771 0.052 Uiso 1 1 calc R . . H8C H 0.8418 0.0873 0.0712 0.052 Uiso 1 1 calc R . . C9 C 0.78151(9) 0.08489(10) -0.1404(3) 0.0428(7) Uani 1 1 d . . . H9A H 0.7657 0.0553 -0.1518 0.064 Uiso 1 1 calc R . . H9B H 0.7851 0.0987 -0.2147 0.064 Uiso 1 1 calc R . . H9C H 0.7669 0.0932 -0.0871 0.064 Uiso 1 1 calc R . . N2 N 0.96806(6) 0.16945(6) 0.20685(17) 0.0257(5) Uani 1 1 d . . . C11 C 0.95275(8) 0.19846(8) 0.2047(2) 0.0284(6) Uani 1 1 d . . . C12 C 0.90619(8) 0.17671(9) 0.2220(2) 0.0352(6) Uani 1 1 d . . . H12A H 0.8977 0.1975 0.2299 0.042 Uiso 1 1 calc R . . H12B H 0.8926 0.1602 0.1525 0.042 Uiso 1 1 calc R . . C13 C 0.89196(9) 0.14923(9) 0.3270(2) 0.0396(7) Uani 1 1 d . . . H13A H 0.8618 0.1341 0.3302 0.048 Uiso 1 1 calc R . . H13B H 0.9024 0.1659 0.3980 0.048 Uiso 1 1 calc R . . C14 C 0.90754(9) 0.11934(9) 0.3203(2) 0.0383(7) Uani 1 1 d . . . H14A H 0.8942 0.1006 0.2547 0.046 Uiso 1 1 calc R . . H14B H 0.8998 0.1028 0.3918 0.046 Uiso 1 1 calc R . . C15 C 0.95418(8) 0.14066(8) 0.3049(2) 0.0314(6) Uani 1 1 d . . . C16 C 0.97320(9) 0.23422(8) 0.2912(2) 0.0353(6) Uani 1 1 d . . . H16A H 1.0029 0.2464 0.2868 0.053 Uiso 1 1 calc R . . H16B H 0.9640 0.2241 0.3696 0.053 Uiso 1 1 calc R . . H16C H 0.9657 0.2548 0.2721 0.053 Uiso 1 1 calc R . . C17 C 0.96256(9) 0.21802(9) 0.0844(2) 0.0349(6) Uani 1 1 d . . . H17A H 0.9509 0.1966 0.0255 0.052 Uiso 1 1 calc R . . H17B H 0.9922 0.2341 0.0744 0.052 Uiso 1 1 calc R . . H17C H 0.9508 0.2358 0.0765 0.052 Uiso 1 1 calc R . . C18 C 0.96503(10) 0.10751(9) 0.2783(3) 0.0406(7) Uani 1 1 d . . . H18A H 0.9947 0.1200 0.2708 0.061 Uiso 1 1 calc R . . H18B H 0.9520 0.0938 0.2058 0.061 Uiso 1 1 calc R . . H18C H 0.9554 0.0875 0.3411 0.061 Uiso 1 1 calc R . . C19 C 0.97415(10) 0.15928(10) 0.4224(2) 0.0431(7) Uani 1 1 d . . . H19A H 1.0037 0.1766 0.4123 0.065 Uiso 1 1 calc R . . H19B H 0.9686 0.1373 0.4771 0.065 Uiso 1 1 calc R . . H19C H 0.9628 0.1758 0.4524 0.065 Uiso 1 1 calc R . . C24 C 0.71928(10) -0.02694(10) 0.3471(3) 0.0473(8) Uani 1 1 d . . . H24A H 0.7262 -0.0352 0.4210 0.057 Uiso 1 1 calc R . . H24B H 0.6995 -0.0520 0.3058 0.057 Uiso 1 1 calc R . . C25 C 0.70002(10) -0.00089(11) 0.3714(3) 0.0532(9) Uani 1 1 d . . . H25A H 0.6763 -0.0160 0.4231 0.064 Uiso 1 1 calc R . . H25B H 0.6901 0.0045 0.2981 0.064 Uiso 1 1 calc R . . C26 C 0.73030(10) 0.03954(10) 0.4274(3) 0.0471(8) Uani 1 1 d . . . H26A H 0.7175 0.0567 0.4363 0.057 Uiso 1 1 calc R . . H26B H 0.7376 0.0344 0.5052 0.057 Uiso 1 1 calc R . . C27 C 0.76876(9) 0.06217(9) 0.3547(3) 0.0393(7) Uani 1 1 d . . . H27A H 0.7620 0.0704 0.2806 0.047 Uiso 1 1 calc R . . H27B H 0.7888 0.0872 0.3957 0.047 Uiso 1 1 calc R . . C28 C 0.78751(9) 0.03596(9) 0.3309(3) 0.0386(7) Uani 1 1 d . . . H28A H 0.7972 0.0304 0.4043 0.046 Uiso 1 1 calc R . . H28B H 0.8114 0.0509 0.2795 0.046 Uiso 1 1 calc R . . C29 C 0.75745(10) -0.00394(9) 0.2749(3) 0.0457(8) Uani 1 1 d . . . H29A H 0.7703 -0.0209 0.2647 0.055 Uiso 1 1 calc R . . H29B H 0.7500 0.0015 0.1976 0.055 Uiso 1 1 calc R . . C20 C 0.87652(15) 0.01609(14) -0.0055(4) 0.0345(11) Uani 0.641(5) 1 d P . 1 H20A H 0.8783 -0.0081 -0.0290 0.041 Uiso 0.641(5) 1 calc PR . 1 H20B H 0.9041 0.0401 -0.0153 0.041 Uiso 0.641(5) 1 calc PR . 1 C21 C 0.86651(16) 0.01201(15) 0.1201(4) 0.0481(12) Uani 0.641(5) 1 d P . 1 H21A H 0.8374 -0.0089 0.1288 0.058 Uiso 0.641(5) 1 calc PR . 1 H21B H 0.8696 0.0382 0.1469 0.058 Uiso 0.641(5) 1 calc PR . 1 C22 C 0.89113(18) 0.00065(17) 0.2015(4) 0.0535(14) Uani 0.641(5) 1 d P . 1 H22A H 0.8864 -0.0268 0.1806 0.064 Uiso 0.641(5) 1 calc PR . 1 H22B H 0.9205 0.0203 0.1909 0.064 Uiso 0.641(5) 1 calc PR . 1 C23 C 0.8802(3) 0.0005(3) 0.3259(6) 0.106(3) Uani 0.641(5) 1 d P . 1 H23A H 0.8934 -0.0112 0.3729 0.159 Uiso 0.641(5) 1 calc PR . 1 H23B H 0.8505 -0.0159 0.3351 0.159 Uiso 0.641(5) 1 calc PR . 1 H23C H 0.8895 0.0285 0.3511 0.159 Uiso 0.641(5) 1 calc PR . 1 C20A C 0.8578(3) 0.0147(3) 0.0438(8) 0.0345(11) Uani 0.36 1 d PD . 2 H20C H 0.8653 0.0391 0.0914 0.041 Uiso 0.359(5) 1 calc PR . 2 H20D H 0.8353 -0.0091 0.0835 0.041 Uiso 0.359(5) 1 calc PR . 2 C21A C 0.8951(3) 0.0082(3) 0.0370(7) 0.0481(12) Uani 0.36 1 d PD . 2 H21C H 0.8887 -0.0129 -0.0226 0.058 Uiso 0.359(5) 1 calc PR . 2 H21D H 0.9182 0.0339 0.0071 0.058 Uiso 0.359(5) 1 calc PR . 2 C22A C 0.9107(3) -0.0038(3) 0.1416(8) 0.0535(14) Uani 0.36 1 d PD . 2 H22C H 0.8887 -0.0305 0.1698 0.064 Uiso 0.359(5) 1 calc PR . 2 H22D H 0.9165 0.0165 0.2034 0.064 Uiso 0.359(5) 1 calc PR . 2 C23A C 0.9490(4) -0.0071(4) 0.1232(12) 0.106(3) Uani 0.36 1 d PD . 2 H23D H 0.9477 -0.0288 0.1724 0.159 Uiso 0.359(5) 1 calc PR . 2 H23E H 0.9732 0.0189 0.1434 0.159 Uiso 0.359(5) 1 calc PR . 2 H23F H 0.9507 -0.0135 0.0421 0.159 Uiso 0.359(5) 1 calc PR . 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 K1 0.0263(3) 0.0339(3) 0.0365(3) -0.0091(3) -0.0051(2) 0.0115(3) Mg1 0.0316(5) 0.0201(4) 0.0312(5) -0.0005(4) -0.0125(4) 0.0096(4) N1 0.0218(10) 0.0197(10) 0.0234(10) 0.0015(8) -0.0001(8) 0.0091(9) C1 0.0340(15) 0.0225(13) 0.0243(12) 0.0028(10) 0.0017(11) 0.0098(11) C2 0.056(2) 0.0233(14) 0.0318(14) 0.0074(12) -0.0017(14) 0.0038(14) C3 0.079(2) 0.0232(15) 0.0426(17) -0.0027(13) -0.0180(16) 0.0223(16) C4 0.0477(18) 0.0324(15) 0.0366(15) -0.0079(12) -0.0117(13) 0.0233(14) C5 0.0287(14) 0.0295(14) 0.0295(13) -0.0060(11) -0.0043(11) 0.0161(12) C6 0.0383(17) 0.0477(19) 0.0333(15) 0.0044(13) 0.0112(13) 0.0156(15) C7 0.0511(18) 0.0330(16) 0.0260(13) 0.0011(12) -0.0052(12) 0.0181(14) C8 0.0310(15) 0.0399(16) 0.0278(13) -0.0047(12) 0.0026(11) 0.0141(13) C9 0.0358(16) 0.0531(19) 0.0491(17) -0.0169(15) -0.0131(14) 0.0294(15) N2 0.0230(11) 0.0264(11) 0.0260(10) -0.0025(9) 0.0023(8) 0.0111(9) C11 0.0217(13) 0.0325(14) 0.0299(13) -0.0055(11) 0.0001(10) 0.0127(11) C12 0.0219(13) 0.0422(17) 0.0404(15) -0.0111(13) -0.0004(12) 0.0154(13) C13 0.0253(14) 0.0441(17) 0.0394(15) -0.0094(13) 0.0086(12) 0.0097(13) C14 0.0322(15) 0.0356(16) 0.0353(15) -0.0020(12) 0.0088(12) 0.0081(13) C15 0.0266(14) 0.0318(15) 0.0279(13) 0.0000(11) 0.0025(11) 0.0088(12) C16 0.0309(15) 0.0320(15) 0.0405(15) -0.0091(12) 0.0038(12) 0.0137(13) C17 0.0318(15) 0.0401(16) 0.0375(15) -0.0001(12) 0.0006(12) 0.0215(13) C18 0.0410(17) 0.0341(16) 0.0454(17) 0.0067(13) 0.0033(14) 0.0177(14) C19 0.0422(18) 0.0479(19) 0.0297(14) 0.0050(13) 0.0014(13) 0.0154(15) C24 0.050(2) 0.0363(17) 0.0396(16) 0.0037(14) -0.0044(14) 0.0095(15) C25 0.0355(18) 0.065(2) 0.0461(18) 0.0135(16) 0.0063(14) 0.0150(17) C26 0.053(2) 0.055(2) 0.0399(16) 0.0042(15) 0.0108(15) 0.0321(18) C27 0.0423(17) 0.0319(15) 0.0411(16) -0.0011(13) 0.0036(13) 0.0166(14) C28 0.0373(16) 0.0384(16) 0.0404(16) 0.0004(13) 0.0023(13) 0.0190(14) C29 0.059(2) 0.0352(17) 0.0396(16) -0.0024(13) 0.0046(15) 0.0210(16) C20 0.038(3) 0.0283(19) 0.034(3) -0.0003(19) -0.0140(18) 0.014(2) C21 0.051(3) 0.032(2) 0.048(3) -0.007(2) -0.014(2) 0.011(2) C22 0.056(3) 0.042(3) 0.048(3) 0.005(2) -0.012(2) 0.014(2) C23 0.135(7) 0.084(5) 0.075(4) -0.003(4) -0.031(4) 0.036(5) C20A 0.038(3) 0.0283(19) 0.034(3) -0.0003(19) -0.0140(18) 0.014(2) C21A 0.051(3) 0.032(2) 0.048(3) -0.007(2) -0.014(2) 0.011(2) C22A 0.056(3) 0.042(3) 0.048(3) 0.005(2) -0.012(2) 0.014(2) C23A 0.135(7) 0.084(5) 0.075(4) -0.003(4) -0.031(4) 0.036(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 K1 N1 3.052(2) . ? K1 N2 3.053(2) . ? K1 C20 3.143(5) . ? K1 C20A 3.167(9) 11_665 ? K1 C20 3.243(5) 11_665 ? K1 C20A 3.246(9) . ? K1 C21 3.404(5) 11_665 ? K1 C21 3.511(5) . ? Mg1 N1 2.036(2) . ? Mg1 N2 2.043(2) 12_545 ? Mg1 C20 2.192(4) . ? Mg1 C20A 2.225(8) . ? N1 C5 1.473(3) . ? N1 C1 1.477(3) . ? C1 C6 1.525(4) . ? C1 C2 1.540(4) . ? C1 C7 1.544(4) . ? C2 C3 1.504(5) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 C4 1.518(4) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 C5 1.543(4) . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C5 C8 1.530(4) . ? C5 C9 1.543(4) . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? N2 C11 1.476(3) . ? N2 C15 1.477(3) . ? N2 Mg1 2.043(2) 11_665 ? C11 C17 1.534(4) . ? C11 C12 1.541(3) . ? C11 C16 1.545(4) . ? C12 C13 1.514(4) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 C14 1.517(4) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 C15 1.541(4) . ? C14 H14A 0.9900 . ? C14 H14B 0.9900 . ? C15 C18 1.534(4) . ? C15 C19 1.546(4) . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C24 C29 1.512(4) . ? C24 C25 1.517(5) . ? C24 H24A 0.9900 . ? C24 H24B 0.9900 . ? C25 C26 1.524(5) . ? C25 H25A 0.9900 . ? C25 H25B 0.9900 . ? C26 C27 1.522(4) . ? C26 H26A 0.9900 . ? C26 H26B 0.9900 . ? C27 C28 1.506(4) . ? C27 H27A 0.9900 . ? C27 H27B 0.9900 . ? C28 C29 1.509(4) . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C29 H29A 0.9900 . ? C29 H29B 0.9900 . ? C20 C21 1.492(7) . ? C20 K1 3.243(5) 12_545 ? C20 H20A 0.9900 . ? C20 H20B 0.9900 . ? C21 C22 1.530(7) . ? C21 K1 3.404(5) 12_545 ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 C23 1.500(9) . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C20A C21A 1.548(8) . ? C20A K1 3.167(9) 12_545 ? C20A H20C 0.9900 . ? C20A H20D 0.9900 . ? C21A C22A 1.515(8) . ? C21A K1 3.358(9) 12_545 ? C21A H21C 0.9900 . ? C21A H21D 0.9900 . ? C22A C23A 1.530(9) . ? C22A H22C 0.9900 . ? C22A H22D 0.9900 . ? C23A H23D 0.9800 . ? C23A H23E 0.9800 . ? C23A H23F 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N1 K1 N2 146.72(6) . . ? N1 K1 C20 70.55(9) . . ? N2 K1 C20 130.39(9) . . ? N1 K1 C20A 130.98(17) . 11_665 ? N2 K1 C20A 69.62(16) . 11_665 ? C20 K1 C20A 114.16(18) . 11_665 ? N1 K1 C20 140.65(8) . 11_665 ? N2 K1 C20 66.95(8) . 11_665 ? C20 K1 C20 103.28(18) . 11_665 ? C20A K1 C20 15.89(15) 11_665 11_665 ? N1 K1 C20A 68.28(14) . . ? N2 K1 C20A 123.70(16) . . ? C20 K1 C20A 15.89(15) . . ? C20A K1 C20A 128.2(3) 11_665 . ? C20 K1 C20A 115.48(18) 11_665 . ? N1 K1 C21A 127.84(14) . 11_665 ? N2 K1 C21A 82.95(14) . 11_665 ? C20 K1 C21A 87.30(18) . 11_665 ? C20A K1 C21A 27.25(15) 11_665 11_665 ? C20 K1 C21A 17.62(14) 11_665 11_665 ? C20A K1 C21A 100.9(2) . 11_665 ? N1 K1 C21 116.04(10) . 11_665 ? N2 K1 C21 85.97(10) . 11_665 ? C20 K1 C21 104.82(13) . 11_665 ? C20A K1 C21 16.39(16) 11_665 11_665 ? C20 K1 C21 25.80(12) 11_665 11_665 ? C20A K1 C21 120.34(17) . 11_665 ? C21A K1 C21 25.75(17) 11_665 11_665 ? N1 K1 C21 83.13(9) . . ? N2 K1 C21 108.32(9) . . ? C20 K1 C21 25.14(11) . . ? C20A K1 C21 122.65(17) 11_665 . ? C20 K1 C21 107.77(13) 11_665 . ? C20A K1 C21 15.81(15) . . ? C21A K1 C21 96.32(17) 11_665 . ? C21 K1 C21 119.76(19) 11_665 . ? N1 K1 Mg1 33.88(4) . . ? N2 K1 Mg1 156.82(5) . . ? C20 K1 Mg1 36.69(8) . . ? C20A K1 Mg1 130.11(15) 11_665 . ? C20 K1 Mg1 127.90(8) 11_665 . ? C20A K1 Mg1 37.06(15) . . ? C21A K1 Mg1 110.33(13) 11_665 . ? C21 K1 Mg1 114.41(9) 11_665 . ? C21 K1 Mg1 52.84(8) . . ? N1 K1 Mg1 156.31(4) . 11_665 ? N2 K1 Mg1 33.15(4) . 11_665 ? C20 K1 Mg1 130.07(9) . 11_665 ? C20A K1 Mg1 36.48(15) 11_665 11_665 ? C20 K1 Mg1 35.76(8) 11_665 11_665 ? C20A K1 Mg1 134.98(14) . 11_665 ? C21A K1 Mg1 53.15(13) 11_665 11_665 ? C21 K1 Mg1 52.85(9) 11_665 11_665 ? C21 K1 Mg1 120.50(9) . 11_665 ? Mg1 K1 Mg1 163.18(3) . 11_665 ? N1 Mg1 N2 133.63(9) . 12_545 ? N1 Mg1 C20 115.57(14) . . ? N2 Mg1 C20 110.28(14) 12_545 . ? N1 Mg1 C20A 112.2(2) . . ? N2 Mg1 C20A 112.6(2) 12_545 . ? C20 Mg1 C20A 23.2(2) . . ? N1 Mg1 K1 56.69(6) . . ? N2 Mg1 K1 166.11(7) 12_545 . ? C20 Mg1 K1 58.94(12) . . ? C20A Mg1 K1 61.5(2) . . ? N1 Mg1 K1 165.81(7) . 12_545 ? N2 Mg1 K1 54.82(6) 12_545 12_545 ? C20 Mg1 K1 59.82(12) . 12_545 ? C20A Mg1 K1 57.8(2) . 12_545 ? K1 Mg1 K1 117.62(3) . 12_545 ? C5 N1 C1 115.68(19) . . ? C5 N1 Mg1 122.76(16) . . ? C1 N1 Mg1 116.97(15) . . ? C5 N1 K1 98.81(13) . . ? C1 N1 K1 103.57(14) . . ? Mg1 N1 K1 89.43(7) . . ? N1 C1 C6 106.5(2) . . ? N1 C1 C2 111.5(2) . . ? C6 C1 C2 107.7(2) . . ? N1 C1 C7 115.3(2) . . ? C6 C1 C7 106.5(2) . . ? C2 C1 C7 109.0(2) . . ? C3 C2 C1 112.5(3) . . ? C3 C2 H2A 109.1 . . ? C1 C2 H2A 109.1 . . ? C3 C2 H2B 109.1 . . ? C1 C2 H2B 109.1 . . ? H2A C2 H2B 107.8 . . ? C2 C3 C4 110.1(2) . . ? C2 C3 H3A 109.6 . . ? C4 C3 H3A 109.6 . . ? C2 C3 H3B 109.6 . . ? C4 C3 H3B 109.6 . . ? H3A C3 H3B 108.1 . . ? C3 C4 C5 112.4(2) . . ? C3 C4 H4A 109.1 . . ? C5 C4 H4A 109.1 . . ? C3 C4 H4B 109.1 . . ? C5 C4 H4B 109.1 . . ? H4A C4 H4B 107.9 . . ? N1 C5 C8 107.7(2) . . ? N1 C5 C9 115.6(2) . . ? C8 C5 C9 106.1(2) . . ? N1 C5 C4 111.6(2) . . ? C8 C5 C4 107.3(2) . . ? C9 C5 C4 108.1(2) . . ? C1 C6 H6A 109.5 . . ? C1 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C1 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C1 C7 H7A 109.5 . . ? C1 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C1 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C5 C8 H8A 109.5 . . ? C5 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C5 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C5 C9 H9A 109.5 . . ? C5 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C5 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C11 N2 C15 115.8(2) . . ? C11 N2 Mg1 117.36(16) . 11_665 ? C15 N2 Mg1 121.06(16) . 11_665 ? C11 N2 K1 101.80(14) . . ? C15 N2 K1 100.47(14) . . ? Mg1 N2 K1 92.03(7) 11_665 . ? N2 C11 C17 106.5(2) . . ? N2 C11 C12 111.7(2) . . ? C17 C11 C12 108.2(2) . . ? N2 C11 C16 115.4(2) . . ? C17 C11 C16 105.8(2) . . ? C12 C11 C16 108.8(2) . . ? C13 C12 C11 113.0(2) . . ? C13 C12 H12A 109.0 . . ? C11 C12 H12A 109.0 . . ? C13 C12 H12B 109.0 . . ? C11 C12 H12B 109.0 . . ? H12A C12 H12B 107.8 . . ? C12 C13 C14 109.5(2) . . ? C12 C13 H13A 109.8 . . ? C14 C13 H13A 109.8 . . ? C12 C13 H13B 109.8 . . ? C14 C13 H13B 109.8 . . ? H13A C13 H13B 108.2 . . ? C13 C14 C15 112.7(2) . . ? C13 C14 H14A 109.0 . . ? C15 C14 H14A 109.0 . . ? C13 C14 H14B 109.0 . . ? C15 C14 H14B 109.0 . . ? H14A C14 H14B 107.8 . . ? N2 C15 C18 107.9(2) . . ? N2 C15 C14 111.5(2) . . ? C18 C15 C14 107.5(2) . . ? N2 C15 C19 115.4(2) . . ? C18 C15 C19 106.3(2) . . ? C14 C15 C19 107.9(2) . . ? C11 C16 H16A 109.5 . . ? C11 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C11 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C11 C17 H17A 109.5 . . ? C11 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C11 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C15 C18 H18A 109.5 . . ? C15 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C15 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C15 C19 H19A 109.5 . . ? C15 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C15 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C29 C24 C25 111.1(3) . . ? C29 C24 H24A 109.4 . . ? C25 C24 H24A 109.4 . . ? C29 C24 H24B 109.4 . . ? C25 C24 H24B 109.4 . . ? H24A C24 H24B 108.0 . . ? C24 C25 C26 111.5(3) . . ? C24 C25 H25A 109.3 . . ? C26 C25 H25A 109.3 . . ? C24 C25 H25B 109.3 . . ? C26 C25 H25B 109.3 . . ? H25A C25 H25B 108.0 . . ? C27 C26 C25 110.9(3) . . ? C27 C26 H26A 109.5 . . ? C25 C26 H26A 109.5 . . ? C27 C26 H26B 109.5 . . ? C25 C26 H26B 109.5 . . ? H26A C26 H26B 108.0 . . ? C28 C27 C26 111.3(3) . . ? C28 C27 H27A 109.4 . . ? C26 C27 H27A 109.4 . . ? C28 C27 H27B 109.4 . . ? C26 C27 H27B 109.4 . . ? H27A C27 H27B 108.0 . . ? C27 C28 C29 111.7(3) . . ? C27 C28 H28A 109.3 . . ? C29 C28 H28A 109.3 . . ? C27 C28 H28B 109.3 . . ? C29 C28 H28B 109.3 . . ? H28A C28 H28B 107.9 . . ? C28 C29 C24 111.3(3) . . ? C28 C29 H29A 109.4 . . ? C24 C29 H29A 109.4 . . ? C28 C29 H29B 109.4 . . ? C24 C29 H29B 109.4 . . ? H29A C29 H29B 108.0 . . ? C21 C20 Mg1 118.7(4) . . ? C21 C20 K1 91.4(3) . . ? Mg1 C20 K1 84.37(14) . . ? C21 C20 K1 83.1(3) . 12_545 ? Mg1 C20 K1 84.41(14) . 12_545 ? K1 C20 K1 163.21(18) . 12_545 ? C21 C20 H20A 107.6 . . ? Mg1 C20 H20A 107.6 . . ? K1 C20 H20A 147.5 . . ? K1 C20 H20A 48.8 12_545 . ? C21 C20 H20B 107.6 . . ? Mg1 C20 H20B 107.6 . . ? K1 C20 H20B 155.8 12_545 . ? H20A C20 H20B 107.1 . . ? C20 C21 C22 118.1(5) . . ? C20 C21 K1 71.1(3) . 12_545 ? C22 C21 K1 99.1(3) . 12_545 ? C20 C21 K1 63.5(2) . . ? C22 C21 K1 114.9(3) . . ? K1 C21 K1 132.02(15) 12_545 . ? C20 C21 H21A 107.8 . . ? C22 C21 H21A 107.8 . . ? K1 C21 H21A 48.3 12_545 . ? K1 C21 H21A 135.1 . . ? C20 C21 H21B 107.8 . . ? C22 C21 H21B 107.8 . . ? K1 C21 H21B 149.0 12_545 . ? K1 C21 H21B 47.2 . . ? H21A C21 H21B 107.1 . . ? C23 C22 C21 112.8(6) . . ? C23 C22 H22A 109.0 . . ? C21 C22 H22A 109.0 . . ? C23 C22 H22B 109.0 . . ? C21 C22 H22B 109.0 . . ? H22A C22 H22B 107.8 . . ? C21A C20A Mg1 114.2(6) . . ? C21A C20A K1 83.3(5) . 12_545 ? Mg1 C20A K1 85.8(3) . 12_545 ? C21A C20A K1 88.3(5) . . ? Mg1 C20A K1 81.4(3) . . ? K1 C20A K1 160.2(3) 12_545 . ? C21A C20A H20C 108.7 . . ? Mg1 C20A H20C 108.7 . . ? K1 C20A H20C 153.9 12_545 . ? K1 C20A H20C 45.8 . . ? C21A C20A H20D 108.7 . . ? Mg1 C20A H20D 108.7 . . ? K1 C20A H20D 46.4 12_545 . ? K1 C20A H20D 153.0 . . ? H20C C20A H20D 107.6 . . ? C22A C21A C20A 122.0(8) . . ? C22A C21A K1 99.5(5) . 12_545 ? C20A C21A K1 69.5(4) . 12_545 ? C22A C21A H21C 106.8 . . ? C20A C21A H21C 106.8 . . ? K1 C21A H21C 50.4 12_545 . ? C22A C21A H21D 106.8 . . ? C20A C21A H21D 106.8 . . ? K1 C21A H21D 149.9 12_545 . ? H21C C21A H21D 106.7 . . ? C21A C22A C23A 116.2(9) . . ? C21A C22A H22C 108.2 . . ? C23A C22A H22C 108.2 . . ? C21A C22A H22D 108.2 . . ? C23A C22A H22D 108.2 . . ? H22C C22A H22D 107.4 . . ? C22A C23A H23D 109.5 . . ? C22A C23A H23E 109.5 . . ? H23D C23A H23E 109.5 . . ? C22A C23A H23F 109.5 . . ? H23D C23A H23F 109.5 . . ? H23E C23A H23F 109.5 . . ? 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 N2 K1 Mg1 N1 109.38(13) . . . . ? C20 K1 Mg1 N1 177.10(18) . . . . ? C20A K1 Mg1 N1 -106.5(2) 11_665 . . . ? C20 K1 Mg1 N1 -126.77(13) 11_665 . . . ? C20A K1 Mg1 N1 150.5(3) . . . . ? C21A K1 Mg1 N1 -128.44(17) 11_665 . . . ? C21 K1 Mg1 N1 -100.89(13) 11_665 . . . ? C21 K1 Mg1 N1 149.23(14) . . . . ? Mg1 K1 Mg1 N1 -138.62(11) 11_665 . . . ? N1 K1 Mg1 N2 141.4(3) . . . 12_545 ? N2 K1 Mg1 N2 -109.2(3) . . . 12_545 ? C20 K1 Mg1 N2 -41.4(3) . . . 12_545 ? C20A K1 Mg1 N2 35.0(4) 11_665 . . 12_545 ? C20 K1 Mg1 N2 14.7(3) 11_665 . . 12_545 ? C20A K1 Mg1 N2 -68.1(4) . . . 12_545 ? C21A K1 Mg1 N2 13.0(3) 11_665 . . 12_545 ? C21 K1 Mg1 N2 40.6(3) 11_665 . . 12_545 ? C21 K1 Mg1 N2 -69.3(3) . . . 12_545 ? Mg1 K1 Mg1 N2 2.8(3) 11_665 . . 12_545 ? N1 K1 Mg1 C20 -177.10(18) . . . . ? N2 K1 Mg1 C20 -67.7(2) . . . . ? C20A K1 Mg1 C20 76.4(3) 11_665 . . . ? C20 K1 Mg1 C20 56.1(3) 11_665 . . . ? C20A K1 Mg1 C20 -26.6(2) . . . . ? C21A K1 Mg1 C20 54.5(2) 11_665 . . . ? C21 K1 Mg1 C20 82.01(19) 11_665 . . . ? C21 K1 Mg1 C20 -27.9(2) . . . . ? Mg1 K1 Mg1 C20 44.27(17) 11_665 . . . ? N1 K1 Mg1 C20A -150.5(3) . . . . ? N2 K1 Mg1 C20A -41.1(3) . . . . ? C20 K1 Mg1 C20A 26.6(2) . . . . ? C20A K1 Mg1 C20A 103.0(5) 11_665 . . . ? C20 K1 Mg1 C20A 82.8(3) 11_665 . . . ? C21A K1 Mg1 C20A 81.1(3) 11_665 . . . ? C21 K1 Mg1 C20A 108.6(3) 11_665 . . . ? C21 K1 Mg1 C20A -1.2(3) . . . . ? Mg1 K1 Mg1 C20A 70.9(3) 11_665 . . . ? N1 K1 Mg1 K1 -164.90(8) . . . 12_545 ? N2 K1 Mg1 K1 -55.51(13) . . . 12_545 ? C20 K1 Mg1 K1 12.21(16) . . . 12_545 ? C20A K1 Mg1 K1 88.6(2) 11_665 . . 12_545 ? C20 K1 Mg1 K1 68.33(12) 11_665 . . 12_545 ? C20A K1 Mg1 K1 -14.4(3) . . . 12_545 ? C21A K1 Mg1 K1 66.67(16) 11_665 . . 12_545 ? C21 K1 Mg1 K1 94.22(11) 11_665 . . 12_545 ? C21 K1 Mg1 K1 -15.66(12) . . . 12_545 ? Mg1 K1 Mg1 K1 56.48(7) 11_665 . . 12_545 ? N2 Mg1 N1 C5 91.8(2) 12_545 . . . ? C20 Mg1 N1 C5 -97.4(2) . . . . ? C20A Mg1 N1 C5 -72.2(3) . . . . ? K1 Mg1 N1 C5 -100.12(18) . . . . ? K1 Mg1 N1 C5 -29.7(4) 12_545 . . . ? N2 Mg1 N1 C1 -63.1(2) 12_545 . . . ? C20 Mg1 N1 C1 107.7(2) . . . . ? C20A Mg1 N1 C1 132.9(3) . . . . ? K1 Mg1 N1 C1 104.97(18) . . . . ? K1 Mg1 N1 C1 175.3(2) 12_545 . . . ? N2 Mg1 N1 K1 -168.07(11) 12_545 . . . ? C20 Mg1 N1 K1 2.75(17) . . . . ? C20A Mg1 N1 K1 27.9(3) . . . . ? K1 Mg1 N1 K1 70.4(3) 12_545 . . . ? N2 K1 N1 C5 -14.31(19) . . . . ? C20 K1 N1 C5 121.27(17) . . . . ? C20A K1 N1 C5 -133.2(2) 11_665 . . . ? C20 K1 N1 C5 -151.40(19) 11_665 . . . ? C20A K1 N1 C5 104.5(2) . . . . ? C21A K1 N1 C5 -168.5(2) 11_665 . . . ? C21 K1 N1 C5 -141.31(17) 11_665 . . . ? C21 K1 N1 C5 98.86(16) . . . . ? Mg1 K1 N1 C5 123.10(16) . . . . ? Mg1 K1 N1 C5 -85.32(17) 11_665 . . . ? N2 K1 N1 C1 104.93(16) . . . . ? C20 K1 N1 C1 -119.49(17) . . . . ? C20A K1 N1 C1 -13.9(2) 11_665 . . . ? C20 K1 N1 C1 -32.2(2) 11_665 . . . ? C20A K1 N1 C1 -136.3(2) . . . . ? C21A K1 N1 C1 -49.2(2) 11_665 . . . ? C21 K1 N1 C1 -22.06(18) 11_665 . . . ? C21 K1 N1 C1 -141.90(17) . . . . ? Mg1 K1 N1 C1 -117.66(16) . . . . ? Mg1 K1 N1 C1 33.9(2) 11_665 . . . ? N2 K1 N1 Mg1 -137.41(9) . . . . ? C20 K1 N1 Mg1 -1.84(11) . . . . ? C20A K1 N1 Mg1 103.7(2) 11_665 . . . ? C20 K1 N1 Mg1 85.50(17) 11_665 . . . ? C20A K1 N1 Mg1 -18.64(18) . . . . ? C21A K1 N1 Mg1 68.4(2) 11_665 . . . ? C21 K1 N1 Mg1 95.59(12) 11_665 . . . ? C21 K1 N1 Mg1 -24.25(11) . . . . ? Mg1 K1 N1 Mg1 151.57(8) 11_665 . . . ? C5 N1 C1 C6 167.7(2) . . . . ? Mg1 N1 C1 C6 -35.6(2) . . . . ? K1 N1 C1 C6 60.8(2) . . . . ? C5 N1 C1 C2 50.4(3) . . . . ? Mg1 N1 C1 C2 -152.9(2) . . . . ? K1 N1 C1 C2 -56.5(2) . . . . ? C5 N1 C1 C7 -74.5(3) . . . . ? Mg1 N1 C1 C7 82.2(2) . . . . ? K1 N1 C1 C7 178.62(18) . . . . ? N1 C1 C2 C3 -52.5(3) . . . . ? C6 C1 C2 C3 -169.0(2) . . . . ? C7 C1 C2 C3 75.9(3) . . . . ? C1 C2 C3 C4 54.8(3) . . . . ? C2 C3 C4 C5 -54.3(3) . . . . ? C1 N1 C5 C8 -167.6(2) . . . . ? Mg1 N1 C5 C8 37.2(3) . . . . ? K1 N1 C5 C8 -57.8(2) . . . . ? C1 N1 C5 C9 74.0(3) . . . . ? Mg1 N1 C5 C9 -81.2(3) . . . . ? K1 N1 C5 C9 -176.2(2) . . . . ? C1 N1 C5 C4 -50.0(3) . . . . ? Mg1 N1 C5 C4 154.76(17) . . . . ? K1 N1 C5 C4 59.7(2) . . . . ? C3 C4 C5 N1 51.5(3) . . . . ? C3 C4 C5 C8 169.2(2) . . . . ? C3 C4 C5 C9 -76.7(3) . . . . ? N1 K1 N2 C11 -17.48(19) . . . . ? C20 K1 N2 C11 -137.42(18) . . . . ? C20A K1 N2 C11 117.7(2) 11_665 . . . ? C20 K1 N2 C11 134.54(18) 11_665 . . . ? C20A K1 N2 C11 -119.3(2) . . . . ? C21A K1 N2 C11 142.2(2) 11_665 . . . ? C21 K1 N2 C11 116.52(17) 11_665 . . . ? C21 K1 N2 C11 -123.43(17) . . . . ? Mg1 K1 N2 C11 -90.88(18) . . . . ? Mg1 K1 N2 C11 118.50(17) 11_665 . . . ? N1 K1 N2 C15 101.91(16) . . . . ? C20 K1 N2 C15 -18.0(2) . . . . ? C20A K1 N2 C15 -122.9(2) 11_665 . . . ? C20 K1 N2 C15 -106.07(18) 11_665 . . . ? C20A K1 N2 C15 0.1(2) . . . . ? C21A K1 N2 C15 -98.4(2) 11_665 . . . ? C21 K1 N2 C15 -124.09(17) 11_665 . . . ? C21 K1 N2 C15 -4.04(18) . . . . ? Mg1 K1 N2 C15 28.5(2) . . . . ? Mg1 K1 N2 C15 -122.11(17) 11_665 . . . ? N1 K1 N2 Mg1 -135.98(9) . . . 11_665 ? C20 K1 N2 Mg1 104.07(15) . . . 11_665 ? C20A K1 N2 Mg1 -0.83(18) 11_665 . . 11_665 ? C20 K1 N2 Mg1 16.03(11) 11_665 . . 11_665 ? C20A K1 N2 Mg1 122.18(18) . . . 11_665 ? C21A K1 N2 Mg1 23.71(16) 11_665 . . 11_665 ? C21 K1 N2 Mg1 -1.99(12) 11_665 . . 11_665 ? C21 K1 N2 Mg1 118.07(12) . . . 11_665 ? Mg1 K1 N2 Mg1 150.61(9) . . . 11_665 ? C15 N2 C11 C17 -167.3(2) . . . . ? Mg1 N2 C11 C17 39.2(2) 11_665 . . . ? K1 N2 C11 C17 -59.4(2) . . . . ? C15 N2 C11 C12 -49.3(3) . . . . ? Mg1 N2 C11 C12 157.13(17) 11_665 . . . ? K1 N2 C11 C12 58.6(2) . . . . ? C15 N2 C11 C16 75.6(3) . . . . ? Mg1 N2 C11 C16 -77.9(2) 11_665 . . . ? K1 N2 C11 C16 -176.48(18) . . . . ? N2 C11 C12 C13 51.5(3) . . . . ? C17 C11 C12 C13 168.4(2) . . . . ? C16 C11 C12 C13 -77.1(3) . . . . ? C11 C12 C13 C14 -54.3(3) . . . . ? C12 C13 C14 C15 54.7(3) . . . . ? C11 N2 C15 C18 167.5(2) . . . . ? Mg1 N2 C15 C18 -40.0(3) 11_665 . . . ? K1 N2 C15 C18 58.8(2) . . . . ? C11 N2 C15 C14 49.7(3) . . . . ? Mg1 N2 C15 C14 -157.77(18) 11_665 . . . ? K1 N2 C15 C14 -58.9(2) . . . . ? C11 N2 C15 C19 -73.8(3) . . . . ? Mg1 N2 C15 C19 78.6(3) 11_665 . . . ? K1 N2 C15 C19 177.5(2) . . . . ? C13 C14 C15 N2 -52.3(3) . . . . ? C13 C14 C15 C18 -170.3(2) . . . . ? C13 C14 C15 C19 75.5(3) . . . . ? C29 C24 C25 C26 -55.1(3) . . . . ? C24 C25 C26 C27 54.6(4) . . . . ? C25 C26 C27 C28 -54.6(4) . . . . ? C26 C27 C28 C29 55.5(3) . . . . ? C27 C28 C29 C24 -55.9(4) . . . . ? C25 C24 C29 C28 55.4(4) . . . . ? N1 Mg1 C20 C21 85.8(4) . . . . ? N2 Mg1 C20 C21 -101.3(4) 12_545 . . . ? C20A Mg1 C20 C21 -1.1(6) . . . . ? K1 Mg1 C20 C21 88.5(4) . . . . ? K1 Mg1 C20 C21 -79.0(3) 12_545 . . . ? N1 Mg1 C20 K1 -2.68(16) . . . . ? N2 Mg1 C20 K1 170.25(8) 12_545 . . . ? C20A Mg1 C20 K1 -89.6(7) . . . . ? K1 Mg1 C20 K1 -167.48(16) 12_545 . . . ? N1 Mg1 C20 K1 164.80(8) . . . 12_545 ? N2 Mg1 C20 K1 -22.27(15) 12_545 . . 12_545 ? C20A Mg1 C20 K1 77.9(7) . . . 12_545 ? K1 Mg1 C20 K1 167.48(16) . . . 12_545 ? N1 K1 C20 C21 -117.0(3) . . . . ? N2 K1 C20 C21 32.7(4) . . . . ? C20A K1 C20 C21 115.9(3) 11_665 . . . ? C20 K1 C20 C21 103.6(3) 11_665 . . . ? C20A K1 C20 C21 -38.1(6) . . . . ? C21A K1 C20 C21 111.1(3) 11_665 . . . ? C21 K1 C20 C21 130.2(3) 11_665 . . . ? Mg1 K1 C20 C21 -118.7(4) . . . . ? Mg1 K1 C20 C21 76.6(3) 11_665 . . . ? N1 K1 C20 Mg1 1.71(10) . . . . ? N2 K1 C20 Mg1 151.43(8) . . . . ? C20A K1 C20 Mg1 -125.4(2) 11_665 . . . ? C20 K1 C20 Mg1 -137.69(18) 11_665 . . . ? C20A K1 C20 Mg1 80.6(6) . . . . ? C21A K1 C20 Mg1 -130.19(19) 11_665 . . . ? C21 K1 C20 Mg1 -111.13(16) 11_665 . . . ? C21 K1 C20 Mg1 118.7(4) . . . . ? Mg1 K1 C20 Mg1 -164.69(6) 11_665 . . . ? N1 K1 C20 K1 -46.6(5) . . . 12_545 ? N2 K1 C20 K1 103.1(5) . . . 12_545 ? C20A K1 C20 K1 -173.7(5) 11_665 . . 12_545 ? C20 K1 C20 K1 174.0(6) 11_665 . . 12_545 ? C20A K1 C20 K1 32.3(6) . . . 12_545 ? C21A K1 C20 K1 -178.5(5) 11_665 . . 12_545 ? C21 K1 C20 K1 -159.4(5) 11_665 . . 12_545 ? C21 K1 C20 K1 70.4(6) . . . 12_545 ? Mg1 K1 C20 K1 -48.3(4) . . . 12_545 ? Mg1 K1 C20 K1 147.0(5) 11_665 . . 12_545 ? Mg1 C20 C21 C22 170.2(3) . . . . ? K1 C20 C21 C22 -105.5(4) . . . . ? K1 C20 C21 C22 90.4(4) 12_545 . . . ? Mg1 C20 C21 K1 79.8(3) . . . 12_545 ? K1 C20 C21 K1 164.09(16) . . . 12_545 ? Mg1 C20 C21 K1 -84.3(3) . . . . ? K1 C20 C21 K1 -164.09(16) 12_545 . . . ? N1 K1 C21 C20 57.8(3) . . . . ? N2 K1 C21 C20 -154.3(3) . . . . ? C20A K1 C21 C20 -77.2(3) 11_665 . . . ? C20 K1 C21 C20 -83.4(3) 11_665 . . . ? C20A K1 C21 C20 38.4(6) . . . . ? C21A K1 C21 C20 -69.7(3) 11_665 . . . ? C21 K1 C21 C20 -58.3(3) 11_665 . . . ? Mg1 K1 C21 C20 41.1(3) . . . . ? Mg1 K1 C21 C20 -120.2(3) 11_665 . . . ? N1 K1 C21 C22 168.2(4) . . . . ? N2 K1 C21 C22 -43.9(4) . . . . ? C20 K1 C21 C22 110.4(5) . . . . ? C20A K1 C21 C22 33.2(4) 11_665 . . . ? C20 K1 C21 C22 27.0(4) 11_665 . . . ? C20A K1 C21 C22 148.8(9) . . . . ? C21A K1 C21 C22 40.7(4) 11_665 . . . ? C21 K1 C21 C22 52.1(4) 11_665 . . . ? Mg1 K1 C21 C22 151.5(4) . . . . ? Mg1 K1 C21 C22 -9.8(4) 11_665 . . . ? N1 K1 C21 K1 37.4(2) . . . 12_545 ? N2 K1 C21 K1 -174.73(19) . . . 12_545 ? C20 K1 C21 K1 -20.4(2) . . . 12_545 ? C20A K1 C21 K1 -97.6(3) 11_665 . . 12_545 ? C20 K1 C21 K1 -103.8(2) 11_665 . . 12_545 ? C20A K1 C21 K1 17.9(6) . . . 12_545 ? C21A K1 C21 K1 -90.1(3) 11_665 . . 12_545 ? C21 K1 C21 K1 -78.8(2) 11_665 . . 12_545 ? Mg1 K1 C21 K1 20.68(15) . . . 12_545 ? Mg1 K1 C21 K1 -140.68(17) 11_665 . . 12_545 ? C20 C21 C22 C23 175.8(5) . . . . ? K1 C21 C22 C23 -110.9(5) 12_545 . . . ? K1 C21 C22 C23 103.8(5) . . . . ? N1 Mg1 C20A C21A -110.6(6) . . . . ? N2 Mg1 C20A C21A 81.8(6) 12_545 . . . ? C20 Mg1 C20A C21A -7.2(5) . . . . ? K1 Mg1 C20A C21A -84.2(6) . . . . ? K1 Mg1 C20A C21A 80.6(6) 12_545 . . . ? N1 Mg1 C20A K1 168.71(9) . . . 12_545 ? N2 Mg1 C20A K1 1.2(2) 12_545 . . 12_545 ? C20 Mg1 C20A K1 -87.8(7) . . . 12_545 ? K1 Mg1 C20A K1 -164.9(3) . . . 12_545 ? N1 Mg1 C20A K1 -26.4(2) . . . . ? N2 Mg1 C20A K1 166.04(9) 12_545 . . . ? C20 Mg1 C20A K1 77.0(6) . . . . ? K1 Mg1 C20A K1 164.9(3) 12_545 . . . ? N1 K1 C20A C21A 132.0(5) . . . . ? N2 K1 C20A C21A -83.3(5) . . . . ? C20 K1 C20A C21A 36.8(5) . . . . ? C20A K1 C20A C21A 6.2(4) 11_665 . . . ? C20 K1 C20A C21A -5.1(5) 11_665 . . . ? C21A K1 C20A C21A 5.5(6) 11_665 . . . ? C21 K1 C20A C21A 23.7(5) 11_665 . . . ? C21 K1 C20A C21A -68.8(7) . . . . ? Mg1 K1 C20A C21A 114.8(6) . . . . ? Mg1 K1 C20A C21A -42.4(6) 11_665 . . . ? N1 K1 C20A Mg1 17.20(15) . . . . ? N2 K1 C20A Mg1 161.88(13) . . . . ? C20 K1 C20A Mg1 -78.0(6) . . . . ? C20A K1 C20A Mg1 -108.6(3) 11_665 . . . ? C20 K1 C20A Mg1 -119.9(2) 11_665 . . . ? C21A K1 C20A Mg1 -109.4(2) 11_665 . . . ? C21 K1 C20A Mg1 -91.1(2) 11_665 . . . ? C21 K1 C20A Mg1 176.4(8) . . . . ? Mg1 K1 C20A Mg1 -157.26(8) 11_665 . . . ? N1 K1 C20A K1 67.4(8) . . . 12_545 ? N2 K1 C20A K1 -148.0(7) . . . 12_545 ? C20 K1 C20A K1 -27.8(5) . . . 12_545 ? C20A K1 C20A K1 -58.4(8) 11_665 . . 12_545 ? C20 K1 C20A K1 -69.7(8) 11_665 . . 12_545 ? C21A K1 C20A K1 -59.2(8) 11_665 . . 12_545 ? C21 K1 C20A K1 -41.0(8) 11_665 . . 12_545 ? C21 K1 C20A K1 -133.5(13) . . . 12_545 ? Mg1 K1 C20A K1 50.2(7) . . . 12_545 ? Mg1 K1 C20A K1 -107.1(8) 11_665 . . 12_545 ? Mg1 C20A C21A C22A -170.8(7) . . . . ? K1 C20A C21A C22A -88.6(8) 12_545 . . . ? K1 C20A C21A C22A 109.4(8) . . . . ? Mg1 C20A C21A K1 -82.2(4) . . . 12_545 ? K1 C20A C21A K1 -162.0(3) . . . 12_545 ? C20A C21A C22A C23A -177.2(9) . . . . ? K1 C21A C22A C23A 111.1(9) 12_545 . . . ? _diffrn_measured_fraction_theta_max 0.981 _diffrn_reflns_theta_full 26.99 _diffrn_measured_fraction_theta_full 0.981 _refine_diff_density_max 0.548 _refine_diff_density_min -0.565 _refine_diff_density_rms 0.059 _database_code_depnum_ccdc_archive 'CCDC 964190' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_srbf1206 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C189 H282 K6 Mg6 N12' _chemical_formula_sum 'C189 H282 K6 Mg6 N12' _chemical_formula_weight 3102.73 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C 0.0181 0.0091 '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' _symmetry_cell_setting trigonal _symmetry_space_group_name_H-M 'R -3' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' _cell_length_a 37.8751(15) _cell_length_b 37.8751(15) _cell_length_c 11.7865(4) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_volume 14642.8(10) _cell_formula_units_Z 3 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used 5072 _cell_measurement_theta_min 3.9820 _cell_measurement_theta_max 73.0395 _exptl_crystal_description rod _exptl_crystal_colour yellow _exptl_crystal_size_max 0.14 _exptl_crystal_size_mid 0.04 _exptl_crystal_size_min 0.02 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.056 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 5058 _exptl_absorpt_coefficient_mu 1.748 _exptl_absorpt_correction_T_min 0.62580 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET) (compiled Nov 25 2010,17:55:46) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 123(2) _diffrn_radiation_wavelength 1.54180 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Oxford Diffraction Gemini S' _diffrn_measurement_method 'omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 20485 _diffrn_reflns_av_R_equivalents 0.0297 _diffrn_reflns_av_sigmaI/netI 0.0275 _diffrn_reflns_limit_h_min -45 _diffrn_reflns_limit_h_max 44 _diffrn_reflns_limit_k_min -46 _diffrn_reflns_limit_k_max 39 _diffrn_reflns_limit_l_min -10 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_theta_min 7.64 _diffrn_reflns_theta_max 69.97 _reflns_number_total 6129 _reflns_number_gt 4772 _reflns_threshold_expression I>2sigma(I) _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET) (compiled Nov 25 2010,17:55:46) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET) (compiled Nov 25 2010,17:55:46) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET) (compiled Nov 25 2010,17:55:46) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics ? _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^)+(0.1642P)^2^+18.7822P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 6129 _refine_ls_number_parameters 367 _refine_ls_number_restraints 252 _refine_ls_R_factor_all 0.0991 _refine_ls_R_factor_gt 0.0842 _refine_ls_wR_factor_ref 0.2627 _refine_ls_wR_factor_gt 0.2430 _refine_ls_goodness_of_fit_ref 1.057 _refine_ls_restrained_S_all 1.053 _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 K1 K 0.18678(2) 0.07199(2) 0.49161(7) 0.0655(3) Uani 1 1 d . . . Mg1 Mg 0.19093(3) 0.16361(3) 0.36959(8) 0.0522(3) Uani 1 1 d . . . N1 N 0.17546(9) 0.20343(9) 0.3033(2) 0.0596(7) Uani 1 1 d . . . N2 N 0.23172(8) 0.14545(8) 0.3322(2) 0.0555(6) Uani 1 1 d . . . C10 C 0.14585(12) 0.19268(13) 0.2100(3) 0.0695(9) Uani 1 1 d . . . C11 C 0.12761(14) 0.22109(15) 0.2088(4) 0.0828(12) Uani 1 1 d . . . H11A H 0.1102 0.2151 0.1409 0.099 Uiso 1 1 calc R . . H11B H 0.1102 0.2155 0.2766 0.099 Uiso 1 1 calc R . . C12 C 0.16020(16) 0.26589(16) 0.2079(4) 0.0931(14) Uani 1 1 d . . . H12A H 0.1759 0.2725 0.1363 0.112 Uiso 1 1 calc R . . H12B H 0.1473 0.2830 0.2127 0.112 Uiso 1 1 calc R . . C13 C 0.18852(13) 0.27460(12) 0.3083(4) 0.0773(11) Uani 1 1 d . . . H13A H 0.1731 0.2712 0.3792 0.093 Uiso 1 1 calc R . . H13B H 0.2108 0.3034 0.3045 0.093 Uiso 1 1 calc R . . C14 C 0.20720(11) 0.24695(11) 0.3128(3) 0.0673(9) Uani 1 1 d . . . C15 C 0.16327(15) 0.19351(17) 0.0896(3) 0.0865(13) Uani 1 1 d . . . H15A H 0.1826 0.2218 0.0683 0.130 Uiso 1 1 calc R . . H15B H 0.1409 0.1817 0.0345 0.130 Uiso 1 1 calc R . . H15C H 0.1772 0.1776 0.0902 0.130 Uiso 1 1 calc R . . C16 C 0.11102(12) 0.14921(13) 0.2299(3) 0.0735(10) Uani 1 1 d . . . H16A H 0.0964 0.1487 0.2992 0.110 Uiso 1 1 d R . . H16B H 0.1224 0.1311 0.2394 0.110 Uiso 1 1 d R . . H16C H 0.0921 0.1399 0.1654 0.110 Uiso 1 1 d R . . C17 C 0.22702(12) 0.25217(11) 0.4278(3) 0.0701(9) Uani 1 1 d . . . H17A H 0.2060 0.2421 0.4869 0.105 Uiso 1 1 calc R . . H17B H 0.2465 0.2811 0.4409 0.105 Uiso 1 1 calc R . . H17C H 0.2414 0.2367 0.4300 0.105 Uiso 1 1 calc R . . C18 C 0.24211(13) 0.26188(14) 0.2240(4) 0.0809(11) Uani 1 1 d . . . H18A H 0.2324 0.2657 0.1505 0.121 Uiso 1 1 calc R . . H18B H 0.2507 0.2415 0.2164 0.121 Uiso 1 1 calc R . . H18C H 0.2653 0.2878 0.2491 0.121 Uiso 1 1 calc R . . C20 C 0.27272(10) 0.16432(11) 0.3830(3) 0.0622(8) Uani 1 1 d . . . C21 C 0.29007(12) 0.13518(13) 0.3824(4) 0.0735(10) Uani 1 1 d . . . H21A H 0.3189 0.1503 0.4071 0.088 Uiso 1 1 calc R . . H21B H 0.2748 0.1131 0.4379 0.088 Uiso 1 1 calc R . . C22 C 0.28769(14) 0.11643(15) 0.2667(4) 0.0834(12) Uani 1 1 d . . . H22A H 0.3060 0.1379 0.2129 0.100 Uiso 1 1 calc R . . H22B H 0.2968 0.0961 0.2726 0.100 Uiso 1 1 calc R . . C23 C 0.24420(13) 0.09599(13) 0.2231(4) 0.0755(10) Uani 1 1 d . . . H23A H 0.2266 0.0726 0.2726 0.091 Uiso 1 1 calc R . . H23B H 0.2432 0.0854 0.1457 0.091 Uiso 1 1 calc R . . C24 C 0.22756(11) 0.12561(11) 0.2202(3) 0.0643(8) Uani 1 1 d . . . C25 C 0.30435(11) 0.20539(13) 0.3294(4) 0.0773(10) Uani 1 1 d . . . H25A H 0.2931 0.2237 0.3268 0.116 Uiso 1 1 calc R . . H25B H 0.3107 0.2007 0.2522 0.116 Uiso 1 1 calc R . . H25C H 0.3293 0.2178 0.3752 0.116 Uiso 1 1 calc R . . C26 C 0.26839(12) 0.17364(12) 0.5083(3) 0.0689(9) Uani 1 1 d . . . H26A H 0.2476 0.1487 0.5454 0.103 Uiso 1 1 calc R . . H26B H 0.2603 0.1945 0.5116 0.103 Uiso 1 1 calc R . . H26C H 0.2945 0.1836 0.5472 0.103 Uiso 1 1 calc R . . C27 C 0.24672(14) 0.15517(14) 0.1198(3) 0.0782(11) Uani 1 1 d . . . H27A H 0.2765 0.1690 0.1257 0.117 Uiso 1 1 calc R . . H27B H 0.2378 0.1754 0.1214 0.117 Uiso 1 1 calc R . . H27C H 0.2380 0.1399 0.0485 0.117 Uiso 1 1 calc R . . C28 C 0.18144(12) 0.10088(12) 0.1959(3) 0.0722(10) Uani 1 1 d . . . H28A H 0.1677 0.0815 0.2577 0.108 Uiso 1 1 calc R . . H28B H 0.1768 0.0860 0.1243 0.108 Uiso 1 1 calc R . . H28C H 0.1705 0.1194 0.1902 0.108 Uiso 1 1 calc R . . C30 C 0.14876(9) 0.12842(10) 0.5130(2) 0.0530(11) Uani 0.665(6) 1 d PGU . 1 C31 C 0.16042(8) 0.14029(10) 0.6247(3) 0.0595(12) Uani 0.665(6) 1 d PGU . 1 H31 H 0.1874 0.1613 0.6413 0.071 Uiso 0.665(6) 1 calc PR . 1 C32 C 0.13258(11) 0.12143(12) 0.71219(19) 0.0697(12) Uani 0.665(6) 1 d PGDU . 1 C33 C 0.09309(10) 0.09072(11) 0.6880(3) 0.0677(12) Uani 0.665(6) 1 d PGDU . 1 C34 C 0.08143(8) 0.07885(10) 0.5763(3) 0.0731(13) Uani 0.665(6) 1 d PGU . 1 H34 H 0.0544 0.0579 0.5597 0.088 Uiso 0.665(6) 1 calc PR . 1 C35 C 0.10927(10) 0.09770(10) 0.4888(2) 0.0633(12) Uani 0.665(6) 1 d PGU . 1 H35 H 0.1013 0.0896 0.4124 0.076 Uiso 0.665(6) 1 calc PR . 1 C36 C 0.1419(2) 0.1289(2) 0.8283(4) 0.0868(15) Uani 0.665(6) 1 d PDU . 1 H36 H 0.1688 0.1488 0.8498 0.104 Uiso 0.665(6) 1 calc PR . 1 C37 C 0.1131(3) 0.1081(2) 0.9134(6) 0.0925(17) Uani 0.665(6) 1 d PDU . 1 H37 H 0.1210 0.1152 0.9903 0.111 Uiso 0.665(6) 1 calc PR . 1 C38 C 0.0741(3) 0.0780(4) 0.8907(7) 0.103(2) Uani 0.665(6) 1 d PDU . 1 H38 H 0.0553 0.0628 0.9492 0.124 Uiso 0.665(6) 1 calc PR . 1 C39 C 0.0638(2) 0.0710(3) 0.7774(6) 0.0979(18) Uani 0.665(6) 1 d PDU . 1 H39 H 0.0363 0.0524 0.7576 0.118 Uiso 0.665(6) 1 calc PR . 1 C93 C 0.07090(19) 0.4092(2) 0.7779(5) 0.0566(14) Uani 0.50 1 d PU A 1 H93A H 0.0818 0.4246 0.7106 0.068 Uiso 0.50 1 calc PR A 1 C94 C 0.0709(2) 0.3743(2) 0.7926(6) 0.0627(15) Uani 0.50 1 d PU A 1 H94A H 0.0836 0.3664 0.7363 0.075 Uiso 0.50 1 calc PR A 1 C95 C 0.0535(2) 0.34877(19) 0.8848(7) 0.0611(15) Uani 0.50 1 d PU A 1 H95A H 0.0523 0.3231 0.8890 0.073 Uiso 0.50 1 calc PR A 1 C96 C 0.03793(17) 0.36182(18) 0.9704(6) 0.0528(13) Uani 0.50 1 d PU A 1 H96A H 0.0266 0.3456 1.0363 0.063 Uiso 0.50 1 calc PR A 1 C97 C 0.03899(16) 0.39910(16) 0.9596(4) 0.0406(10) Uani 0.50 1 d PU A 1 H97A H 0.0288 0.4082 1.0196 0.049 Uiso 0.50 1 calc PR A 1 C98 C 0.05447(15) 0.42295(16) 0.8640(5) 0.0430(11) Uani 0.50 1 d PU A 1 C99 C 0.0535(2) 0.46110(19) 0.8482(6) 0.0575(14) Uani 0.50 1 d PU A 1 H99A H 0.0787 0.4840 0.8781 0.086 Uiso 0.50 1 calc PR A 1 H99B H 0.0301 0.4593 0.8888 0.086 Uiso 0.50 1 calc PR A 1 H99C H 0.0512 0.4653 0.7671 0.086 Uiso 0.50 1 calc PR A 1 C40 C 0.1603(2) 0.1398(2) 0.5408(4) 0.0530(11) Uani 0.34 1 d PGU . 2 C41 C 0.18041(17) 0.1604(2) 0.6389(5) 0.0595(12) Uani 0.34 1 d PGU . 2 H41 H 0.2074 0.1830 0.6345 0.071 Uiso 0.335(6) 1 calc PR . 2 C42 C 0.1610(2) 0.1481(2) 0.7434(4) 0.0697(12) Uani 0.34 1 d PGU . 2 H42 H 0.1747 0.1623 0.8104 0.084 Uiso 0.335(6) 1 calc PR . 2 C43 C 0.1215(2) 0.1152(2) 0.7498(5) 0.0677(12) Uani 0.34 1 d PGDU . 2 C44 C 0.10147(17) 0.0945(2) 0.6517(7) 0.0731(13) Uani 0.34 1 d PGDU . 2 C45 C 0.1209(2) 0.1068(2) 0.5472(5) 0.0633(12) Uani 0.34 1 d PGU . 2 H45 H 0.1072 0.0927 0.4801 0.076 Uiso 0.335(6) 1 calc PR . 2 C48 C 0.0443(4) 0.0552(5) 0.7782(11) 0.103(2) Uani 0.34 1 d PDU . 2 H48 H 0.0172 0.0332 0.7863 0.124 Uiso 0.335(6) 1 calc PR . 2 C47 C 0.0645(4) 0.0766(6) 0.8733(10) 0.0925(17) Uani 0.34 1 d PDU . 2 H47 H 0.0512 0.0714 0.9449 0.111 Uiso 0.335(6) 1 calc PR . 2 C49 C 0.0614(3) 0.0638(4) 0.6715(10) 0.0979(18) Uani 0.34 1 d PDU . 2 H49 H 0.0453 0.0483 0.6090 0.118 Uiso 0.335(6) 1 calc PR . 2 C46 C 0.1048(4) 0.1060(4) 0.8602(9) 0.0868(15) Uani 0.34 1 d PDU . 2 H46 H 0.1210 0.1200 0.9243 0.104 Uiso 0.335(6) 1 calc PR . 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 K1 0.0683(5) 0.0578(4) 0.0684(5) 0.0050(3) -0.0004(3) 0.0301(4) Mg1 0.0498(5) 0.0540(6) 0.0476(5) 0.0027(4) 0.0038(4) 0.0221(4) N1 0.0570(15) 0.0620(16) 0.0555(14) 0.0098(12) 0.0008(12) 0.0266(13) N2 0.0502(13) 0.0575(15) 0.0543(14) -0.0054(11) 0.0015(11) 0.0235(12) C10 0.066(2) 0.086(3) 0.0566(19) 0.0099(17) -0.0007(16) 0.0388(19) C11 0.080(3) 0.103(3) 0.073(2) 0.022(2) -0.001(2) 0.052(2) C12 0.095(3) 0.096(3) 0.099(3) 0.037(3) 0.011(3) 0.055(3) C13 0.076(2) 0.063(2) 0.088(3) 0.0204(19) 0.013(2) 0.0306(19) C14 0.064(2) 0.0614(19) 0.069(2) 0.0120(16) 0.0070(16) 0.0253(16) C15 0.085(3) 0.120(4) 0.053(2) 0.010(2) -0.0013(18) 0.051(3) C16 0.060(2) 0.088(3) 0.069(2) -0.0059(19) -0.0083(17) 0.0343(19) C17 0.066(2) 0.0576(19) 0.075(2) 0.0029(16) -0.0001(17) 0.0230(17) C18 0.073(2) 0.075(2) 0.081(3) 0.019(2) 0.019(2) 0.026(2) C20 0.0511(17) 0.0622(19) 0.066(2) -0.0045(15) -0.0025(15) 0.0230(15) C21 0.0561(19) 0.077(2) 0.087(3) 0.001(2) -0.0005(18) 0.0335(18) C22 0.079(3) 0.091(3) 0.094(3) 0.001(2) 0.017(2) 0.053(2) C23 0.087(3) 0.076(2) 0.070(2) -0.0126(19) 0.0059(19) 0.046(2) C24 0.067(2) 0.068(2) 0.0548(17) -0.0077(15) 0.0034(15) 0.0311(17) C25 0.0543(19) 0.074(2) 0.089(3) 0.002(2) 0.0034(18) 0.0211(18) C26 0.064(2) 0.069(2) 0.069(2) -0.0109(17) -0.0146(17) 0.0296(17) C27 0.089(3) 0.089(3) 0.0560(19) -0.0016(18) 0.0100(19) 0.044(2) C28 0.073(2) 0.068(2) 0.065(2) -0.0164(17) -0.0114(17) 0.0280(18) C30 0.056(3) 0.045(3) 0.056(2) 0.0005(19) 0.002(2) 0.024(2) C31 0.066(3) 0.065(3) 0.055(2) 0.005(2) 0.005(2) 0.038(2) C32 0.086(3) 0.081(3) 0.061(2) 0.013(2) 0.015(2) 0.055(2) C33 0.086(3) 0.068(3) 0.070(3) 0.022(2) 0.024(2) 0.054(2) C34 0.070(3) 0.065(3) 0.084(3) 0.016(2) 0.015(2) 0.033(2) C35 0.066(3) 0.058(2) 0.062(3) 0.006(2) 0.006(2) 0.028(2) C36 0.126(4) 0.103(4) 0.063(3) 0.015(3) 0.021(3) 0.081(3) C37 0.143(4) 0.106(4) 0.063(3) 0.026(3) 0.034(3) 0.088(3) C38 0.117(4) 0.120(5) 0.094(4) 0.031(4) 0.039(3) 0.076(4) C39 0.101(4) 0.098(4) 0.100(3) 0.030(3) 0.036(3) 0.053(3) C93 0.049(3) 0.068(3) 0.050(3) -0.012(3) 0.008(2) 0.028(3) C94 0.059(3) 0.072(4) 0.070(4) -0.019(3) -0.004(3) 0.042(3) C95 0.056(3) 0.043(3) 0.092(4) -0.018(3) -0.020(3) 0.030(3) C96 0.044(3) 0.043(3) 0.067(3) -0.004(2) -0.012(2) 0.018(2) C97 0.045(3) 0.042(2) 0.035(2) -0.0035(19) 0.0028(19) 0.022(2) C98 0.033(2) 0.042(2) 0.052(3) -0.004(2) -0.001(2) 0.017(2) C99 0.066(4) 0.049(3) 0.060(3) 0.005(3) 0.010(3) 0.031(3) C40 0.056(3) 0.045(3) 0.056(2) 0.0005(19) 0.002(2) 0.024(2) C41 0.066(3) 0.065(3) 0.055(2) 0.005(2) 0.005(2) 0.038(2) C42 0.086(3) 0.081(3) 0.061(2) 0.013(2) 0.015(2) 0.055(2) C43 0.086(3) 0.068(3) 0.070(3) 0.022(2) 0.024(2) 0.054(2) C44 0.070(3) 0.065(3) 0.084(3) 0.016(2) 0.015(2) 0.033(2) C45 0.066(3) 0.058(2) 0.062(3) 0.006(2) 0.006(2) 0.028(2) C48 0.117(4) 0.120(5) 0.094(4) 0.031(4) 0.039(3) 0.076(4) C47 0.143(4) 0.106(4) 0.063(3) 0.026(3) 0.034(3) 0.088(3) C49 0.101(4) 0.098(4) 0.100(3) 0.030(3) 0.036(3) 0.053(3) C46 0.126(4) 0.103(4) 0.063(3) 0.015(3) 0.021(3) 0.081(3) _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 K1 C40 3.060(9) 11_556 ? K1 C30 3.064(4) 11_556 ? K1 N2 3.072(3) . ? K1 C30 3.128(4) . ? K1 N1 3.174(3) 11_556 ? K1 C45 3.183(16) 11_556 ? K1 C40 3.240(9) . ? K1 C31 3.318(12) 11_556 ? K1 C45 3.420(9) . ? K1 C41 3.47(3) 11_556 ? Mg1 N1 2.028(3) . ? Mg1 N2 2.029(3) . ? Mg1 C30 2.248(2) . ? Mg1 C40 2.276(5) . ? N1 C10 1.475(4) . ? N1 C14 1.481(5) . ? N1 K1 3.174(3) 12_556 ? N2 C20 1.474(4) . ? N2 C24 1.487(4) . ? C10 C16 1.528(6) . ? C10 C11 1.542(6) . ? C10 C15 1.559(5) . ? C11 C12 1.519(7) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 C13 1.518(7) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 C14 1.530(6) . ? C13 H13A 0.9900 . ? C13 H13B 0.9900 . ? C14 C17 1.514(5) . ? C14 C18 1.554(5) . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 H16A 0.9809 . ? C16 H16B 0.9798 . ? C16 H16C 0.9807 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C20 C21 1.542(5) . ? C20 C26 1.546(5) . ? C20 C25 1.546(5) . ? C21 C22 1.520(6) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 C23 1.517(6) . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C23 C24 1.538(6) . ? C23 H23A 0.9900 . ? C23 H23B 0.9900 . ? C24 C27 1.539(5) . ? C24 C28 1.541(5) . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C30 C31 1.3900 . ? C30 C35 1.3900 . ? C30 K1 3.064(4) 12_556 ? C31 C32 1.3900 . ? C31 K1 3.318(4) 12_556 ? C31 H31 0.9500 . ? C32 C33 1.3900 . ? C32 C36 1.407(6) . ? C33 C34 1.3900 . ? C33 C39 1.438(6) . ? C34 C35 1.3900 . ? C34 H34 0.9500 . ? C35 K1 3.282(4) 12_556 ? C35 H35 0.9500 . ? C36 C37 1.398(7) . ? C36 H36 0.9500 . ? C37 C38 1.367(8) . ? C37 H37 0.9500 . ? C38 C39 1.379(8) . ? C38 H38 0.9500 . ? C39 H39 0.9500 . ? C93 C94 1.333(10) . ? C93 C98 1.419(8) . ? C93 H93A 0.9500 . ? C94 C95 1.382(11) . ? C94 H94A 0.9500 . ? C95 C96 1.378(10) . ? C95 H95A 0.9500 . ? C96 C97 1.398(8) . ? C96 H96A 0.9500 . ? C97 C98 1.378(8) . ? C97 H97A 0.9500 . ? C98 C99 1.475(8) . ? C99 H99A 0.9800 . ? C99 H99B 0.9800 . ? C99 H99C 0.9800 . ? C40 C41 1.3900 . ? C40 C45 1.3900 . ? C40 K1 3.060(9) 12_556 ? C41 C42 1.3900 . ? C41 K1 3.467(8) 12_556 ? C41 H41 0.9500 . ? C42 C43 1.3900 . ? C42 H42 0.9500 . ? C43 C44 1.3900 . ? C43 C46 1.413(8) . ? C44 C45 1.3900 . ? C44 C49 1.395(9) . ? C45 K1 3.183(9) 12_556 ? C45 H45 0.9500 . ? C48 C47 1.371(9) . ? C48 C49 1.377(8) . ? C48 H48 0.9500 . ? C47 C46 1.376(9) . ? C47 H47 0.9500 . ? C49 H49 0.9500 . ? C46 H46 0.9500 . ? 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 C40 K1 C30 10.19(13) 11_556 11_556 ? C40 K1 N2 134.66(11) 11_556 . ? C30 K1 N2 141.24(7) 11_556 . ? C40 K1 C30 126.16(13) 11_556 . ? C30 K1 C30 117.75(11) 11_556 . ? N2 K1 C30 70.50(7) . . ? C40 K1 N1 69.37(10) 11_556 11_556 ? C30 K1 N1 68.49(7) 11_556 11_556 ? N2 K1 N1 140.92(8) . 11_556 ? C30 K1 N1 125.30(7) . 11_556 ? C40 K1 C45 25.6(4) 11_556 11_556 ? C30 K1 C45 19.1(4) 11_556 11_556 ? N2 K1 C45 130.7(4) . 11_556 ? C30 K1 C45 100.6(4) . 11_556 ? N1 K1 C45 84.8(4) 11_556 11_556 ? C40 K1 C40 134.2(2) 11_556 . ? C30 K1 C40 125.11(13) 11_556 . ? N2 K1 C40 69.05(10) . . ? C30 K1 C40 9.59(13) . . ? N1 K1 C40 120.09(11) 11_556 . ? C45 K1 C40 108.9(5) 11_556 . ? C40 K1 C35 34.5(2) 11_556 11_556 ? C30 K1 C35 25.00(17) 11_556 11_556 ? N2 K1 C35 138.89(18) . 11_556 ? C30 K1 C35 92.9(2) . 11_556 ? N1 K1 C35 79.53(18) 11_556 11_556 ? C45 K1 C35 14.0(5) 11_556 11_556 ? C40 K1 C35 100.1(2) . 11_556 ? C40 K1 C31 17.24(19) 11_556 11_556 ? C30 K1 C31 24.75(14) 11_556 11_556 ? N2 K1 C31 117.52(17) . 11_556 ? C30 K1 C31 124.6(2) . 11_556 ? N1 K1 C31 84.4(2) 11_556 11_556 ? C45 K1 C31 29.7(5) 11_556 11_556 ? C40 K1 C31 134.0(3) . 11_556 ? C35 K1 C31 42.78(8) 11_556 11_556 ? C40 K1 C45 110.3(2) 11_556 . ? C30 K1 C45 101.22(12) 11_556 . ? N2 K1 C45 87.04(13) . . ? C30 K1 C45 17.57(12) . . ? N1 K1 C45 115.59(13) 11_556 . ? C45 K1 C45 85.3(5) 11_556 . ? C40 K1 C45 23.90(6) . . ? C35 K1 C45 76.2(2) 11_556 . ? C31 K1 C45 112.3(2) 11_556 . ? C40 K1 C41 23.5(2) 11_556 11_556 ? C30 K1 C41 33.3(2) 11_556 11_556 ? N2 K1 C41 112.9(3) . 11_556 ? C30 K1 C41 136.3(5) . 11_556 ? N1 K1 C41 81.0(5) 11_556 11_556 ? C45 K1 C41 42.2(3) 11_556 11_556 ? C40 K1 C41 145.9(5) . 11_556 ? C35 K1 C41 54.7(4) 11_556 11_556 ? C31 K1 C41 12.9(5) 11_556 11_556 ? C45 K1 C41 125.0(5) . 11_556 ? C40 K1 C35 103.15(13) 11_556 . ? C30 K1 C35 95.17(10) 11_556 . ? N2 K1 C35 84.54(7) . . ? C30 K1 C35 23.1 . . ? N1 K1 C35 124.33(7) 11_556 . ? C45 K1 C35 77.5(5) 11_556 . ? C40 K1 C35 32.10(12) . . ? C35 K1 C35 70.77(19) 11_556 . ? C31 K1 C35 102.1(2) 11_556 . ? C45 K1 C35 13.06(10) . . ? C41 K1 C35 114.3(5) 11_556 . ? N1 Mg1 N2 136.08(12) . . ? N1 Mg1 C30 110.30(14) . . ? N2 Mg1 C30 113.46(14) . . ? N1 Mg1 C40 111.0(2) . . ? N2 Mg1 C40 112.4(2) . . ? C30 Mg1 C40 13.79(17) . . ? N1 Mg1 K1 163.39(9) . . ? N2 Mg1 K1 56.44(8) . . ? C30 Mg1 K1 57.68(11) . . ? C40 Mg1 K1 60.5(2) . . ? N1 Mg1 K1 57.09(8) . 12_556 ? N2 Mg1 K1 166.22(9) . 12_556 ? C30 Mg1 K1 54.13(11) . 12_556 ? C40 Mg1 K1 54.0(2) . 12_556 ? K1 Mg1 K1 111.79(3) . 12_556 ? C10 N1 C14 116.5(3) . . ? C10 N1 Mg1 123.0(2) . . ? C14 N1 Mg1 115.0(2) . . ? C10 N1 K1 97.9(2) . 12_556 ? C14 N1 K1 105.5(2) . 12_556 ? Mg1 N1 K1 90.48(10) . 12_556 ? C20 N2 C24 115.2(3) . . ? C20 N2 Mg1 122.9(2) . . ? C24 N2 Mg1 117.3(2) . . ? C20 N2 K1 99.37(19) . . ? C24 N2 K1 102.37(19) . . ? Mg1 N2 K1 90.17(9) . . ? N1 C10 C16 108.1(3) . . ? N1 C10 C11 111.0(3) . . ? C16 C10 C11 107.9(3) . . ? N1 C10 C15 114.7(3) . . ? C16 C10 C15 106.9(4) . . ? C11 C10 C15 108.1(3) . . ? C12 C11 C10 112.5(4) . . ? C12 C11 H11A 109.1 . . ? C10 C11 H11A 109.1 . . ? C12 C11 H11B 109.1 . . ? C10 C11 H11B 109.1 . . ? H11A C11 H11B 107.8 . . ? C13 C12 C11 109.2(3) . . ? C13 C12 H12A 109.8 . . ? C11 C12 H12A 109.8 . . ? C13 C12 H12B 109.8 . . ? C11 C12 H12B 109.8 . . ? H12A C12 H12B 108.3 . . ? C12 C13 C14 113.3(4) . . ? C12 C13 H13A 108.9 . . ? C14 C13 H13A 108.9 . . ? C12 C13 H13B 108.9 . . ? C14 C13 H13B 108.9 . . ? H13A C13 H13B 107.7 . . ? N1 C14 C17 106.6(3) . . ? N1 C14 C13 111.3(3) . . ? C17 C14 C13 108.1(3) . . ? N1 C14 C18 115.1(3) . . ? C17 C14 C18 106.2(3) . . ? C13 C14 C18 109.2(3) . . ? C10 C15 H15A 109.5 . . ? C10 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C10 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C10 C16 H16A 108.8 . . ? C10 C16 H16B 109.1 . . ? H16A C16 H16B 109.4 . . ? C10 C16 H16C 110.4 . . ? H16A C16 H16C 109.6 . . ? H16B C16 H16C 109.5 . . ? C14 C17 H17A 109.5 . . ? C14 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C14 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C14 C18 H18A 109.5 . . ? C14 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C14 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? N2 C20 C21 112.0(3) . . ? N2 C20 C26 107.0(3) . . ? C21 C20 C26 107.4(3) . . ? N2 C20 C25 114.8(3) . . ? C21 C20 C25 109.0(3) . . ? C26 C20 C25 106.1(3) . . ? C22 C21 C20 113.1(3) . . ? C22 C21 H21A 109.0 . . ? C20 C21 H21A 109.0 . . ? C22 C21 H21B 109.0 . . ? C20 C21 H21B 109.0 . . ? H21A C21 H21B 107.8 . . ? C23 C22 C21 109.8(3) . . ? C23 C22 H22A 109.7 . . ? C21 C22 H22A 109.7 . . ? C23 C22 H22B 109.7 . . ? C21 C22 H22B 109.7 . . ? H22A C22 H22B 108.2 . . ? C22 C23 C24 111.8(3) . . ? C22 C23 H23A 109.3 . . ? C24 C23 H23A 109.3 . . ? C22 C23 H23B 109.3 . . ? C24 C23 H23B 109.3 . . ? H23A C23 H23B 107.9 . . ? N2 C24 C23 111.8(3) . . ? N2 C24 C27 115.0(3) . . ? C23 C24 C27 109.3(3) . . ? N2 C24 C28 105.9(3) . . ? C23 C24 C28 108.3(3) . . ? C27 C24 C28 106.1(3) . . ? C20 C25 H25A 109.5 . . ? C20 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C20 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C20 C26 H26A 109.5 . . ? C20 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C20 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C24 C27 H27A 109.5 . . ? C24 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C24 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C24 C28 H28A 109.5 . . ? C24 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C24 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C31 C30 C35 120.0 . . ? C31 C30 Mg1 120.26(16) . . ? C35 C30 Mg1 119.33(16) . . ? C31 C30 K1 87.91(14) . 12_556 ? C35 C30 K1 86.32(14) . 12_556 ? Mg1 C30 K1 89.38(12) . 12_556 ? C31 C30 K1 96.72(16) . . ? C35 C30 K1 94.70(15) . . ? Mg1 C30 K1 84.91(10) . . ? K1 C30 K1 173.94(9) 12_556 . ? C30 C31 C32 120.0 . . ? C30 C31 K1 67.34(13) . 12_556 ? C32 C31 K1 96.69(14) . 12_556 ? C30 C31 H31 120.0 . . ? C32 C31 H31 120.0 . . ? K1 C31 H31 105.6 12_556 . ? C31 C32 C33 120.0 . . ? C31 C32 C36 124.7(4) . . ? C33 C32 C36 115.2(4) . . ? C32 C33 C34 120.0 . . ? C32 C33 C39 120.7(4) . . ? C34 C33 C39 119.3(4) . . ? C35 C34 C33 120.0 . . ? C35 C34 H34 120.0 . . ? C33 C34 H34 120.0 . . ? C34 C35 C30 120.0 . . ? C34 C35 K1 96.77(14) . 12_556 ? C30 C35 K1 68.68(13) . 12_556 ? C34 C35 K1 111.94(14) . . ? C30 C35 K1 62.16(13) . . ? K1 C35 K1 130.50(9) 12_556 . ? C34 C35 H35 120.0 . . ? C30 C35 H35 120.0 . . ? K1 C35 H35 104.2 12_556 . ? K1 C35 H35 95.4 . . ? C37 C36 C32 122.5(7) . . ? C37 C36 H36 118.7 . . ? C32 C36 H36 118.7 . . ? C38 C37 C36 122.9(8) . . ? C38 C37 H37 118.6 . . ? C36 C37 H37 118.6 . . ? C37 C38 C39 115.6(8) . . ? C37 C38 H38 122.2 . . ? C39 C38 H38 122.2 . . ? C38 C39 C33 122.7(7) . . ? C38 C39 H39 118.7 . . ? C33 C39 H39 118.7 . . ? C94 C93 C98 119.3(6) . . ? C94 C93 H93A 120.4 . . ? C98 C93 H93A 120.4 . . ? C93 C94 C95 123.9(6) . . ? C93 C94 H94A 118.0 . . ? C95 C94 H94A 118.0 . . ? C96 C95 C94 117.7(6) . . ? C96 C95 H95A 121.1 . . ? C94 C95 H95A 121.1 . . ? C95 C96 C97 119.6(6) . . ? C95 C96 H96A 120.2 . . ? C97 C96 H96A 120.2 . . ? C98 C97 C96 121.6(5) . . ? C98 C97 H97A 119.2 . . ? C96 C97 H97A 119.2 . . ? C97 C98 C93 117.7(5) . . ? C97 C98 C99 122.3(5) . . ? C93 C98 C99 120.0(6) . . ? C41 C40 C45 120.0 . . ? C41 C40 Mg1 119.2(3) . . ? C45 C40 Mg1 120.6(3) . . ? C41 C40 K1 94.9(3) . 12_556 ? C45 C40 K1 82.1(3) . 12_556 ? Mg1 C40 K1 89.0(3) . 12_556 ? C41 C40 K1 107.2(3) . . ? C45 C40 K1 85.3(3) . . ? Mg1 C40 K1 81.8(2) . . ? K1 C40 K1 157.8(2) 12_556 . ? C42 C41 C40 120.0 . . ? C42 C41 K1 98.9(3) . 12_556 ? C40 C41 K1 61.6(3) . 12_556 ? C42 C41 H41 120.0 . . ? C40 C41 H41 120.0 . . ? K1 C41 H41 108.8 12_556 . ? C41 C42 C43 120.0 . . ? C41 C42 H42 120.0 . . ? C43 C42 H42 120.0 . . ? C42 C43 C44 120.0 . . ? C42 C43 C46 114.8(7) . . ? C44 C43 C46 125.2(7) . . ? C45 C44 C43 120.0 . . ? C45 C44 C49 126.9(7) . . ? C43 C44 C49 113.0(7) . . ? C44 C45 C40 120.0 . . ? C44 C45 K1 99.7(3) . 12_556 ? C40 C45 K1 72.2(3) . 12_556 ? C44 C45 K1 114.0(3) . . ? C40 C45 K1 70.8(3) . . ? K1 C45 K1 138.9(2) 12_556 . ? C44 C45 H45 120.0 . . ? C40 C45 H45 120.0 . . ? K1 C45 H45 97.9 12_556 . ? K1 C45 H45 85.6 . . ? C47 C48 C49 123.3(9) . . ? C47 C48 H48 118.3 . . ? C49 C48 H48 118.3 . . ? C48 C47 C46 116.8(9) . . ? C48 C47 H47 121.6 . . ? C46 C47 H47 121.6 . . ? C48 C49 C44 122.5(8) . . ? C48 C49 H49 118.7 . . ? C44 C49 H49 118.7 . . ? C47 C46 C43 118.8(10) . . ? C47 C46 H46 120.6 . . ? C43 C46 H46 120.6 . . ? 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 C40 K1 Mg1 N1 41.7(4) 11_556 . . . ? C30 K1 Mg1 N1 26.6(3) 11_556 . . . ? N2 K1 Mg1 N1 143.1(3) . . . . ? C30 K1 Mg1 N1 -46.8(3) . . . . ? N1 K1 Mg1 N1 -115.7(3) 11_556 . . . ? C45 K1 Mg1 N1 21.6(5) 11_556 . . . ? C40 K1 Mg1 N1 -62.6(4) . . . . ? C35 K1 Mg1 N1 5.6(4) 11_556 . . . ? C31 K1 Mg1 N1 55.8(4) 11_556 . . . ? C45 K1 Mg1 N1 -37.3(3) . . . . ? C41 K1 Mg1 N1 71.5(6) 11_556 . . . ? C35 K1 Mg1 N1 -21.0(3) . . . . ? C40 K1 Mg1 N2 -101.4(2) 11_556 . . . ? C30 K1 Mg1 N2 -116.50(13) 11_556 . . . ? C30 K1 Mg1 N2 170.10(14) . . . . ? N1 K1 Mg1 N2 101.21(15) 11_556 . . . ? C45 K1 Mg1 N2 -121.5(4) 11_556 . . . ? C40 K1 Mg1 N2 154.3(2) . . . . ? C35 K1 Mg1 N2 -137.5(2) 11_556 . . . ? C31 K1 Mg1 N2 -87.3(2) 11_556 . . . ? C45 K1 Mg1 N2 179.62(15) . . . . ? C41 K1 Mg1 N2 -71.6(5) 11_556 . . . ? C35 K1 Mg1 N2 -164.10(11) . . . . ? C40 K1 Mg1 C30 88.5(2) 11_556 . . . ? C30 K1 Mg1 C30 73.40(18) 11_556 . . . ? N2 K1 Mg1 C30 -170.10(14) . . . . ? N1 K1 Mg1 C30 -68.88(15) 11_556 . . . ? C45 K1 Mg1 C30 68.4(4) 11_556 . . . ? C40 K1 Mg1 C30 -15.8(2) . . . . ? C35 K1 Mg1 C30 52.4(2) 11_556 . . . ? C31 K1 Mg1 C30 102.6(3) 11_556 . . . ? C45 K1 Mg1 C30 9.52(13) . . . . ? C41 K1 Mg1 C30 118.3(5) 11_556 . . . ? C35 K1 Mg1 C30 25.80(7) . . . . ? C40 K1 Mg1 C40 104.2(4) 11_556 . . . ? C30 K1 Mg1 C40 89.2(2) 11_556 . . . ? N2 K1 Mg1 C40 -154.3(2) . . . . ? C30 K1 Mg1 C40 15.8(2) . . . . ? N1 K1 Mg1 C40 -53.1(2) 11_556 . . . ? C45 K1 Mg1 C40 84.2(5) 11_556 . . . ? C35 K1 Mg1 C40 68.2(3) 11_556 . . . ? C31 K1 Mg1 C40 118.4(3) 11_556 . . . ? C45 K1 Mg1 C40 25.28(15) . . . . ? C41 K1 Mg1 C40 134.0(6) 11_556 . . . ? C35 K1 Mg1 C40 41.6(2) . . . . ? C40 K1 Mg1 K1 86.68(19) 11_556 . . 12_556 ? C30 K1 Mg1 K1 71.62(9) 11_556 . . 12_556 ? N2 K1 Mg1 K1 -171.88(10) . . . 12_556 ? C30 K1 Mg1 K1 -1.78(10) . . . 12_556 ? N1 K1 Mg1 K1 -70.66(13) 11_556 . . 12_556 ? C45 K1 Mg1 K1 66.6(4) 11_556 . . 12_556 ? C40 K1 Mg1 K1 -17.5(2) . . . 12_556 ? C35 K1 Mg1 K1 50.6(2) 11_556 . . 12_556 ? C31 K1 Mg1 K1 100.9(2) 11_556 . . 12_556 ? C45 K1 Mg1 K1 7.74(12) . . . 12_556 ? C41 K1 Mg1 K1 116.5(5) 11_556 . . 12_556 ? C35 K1 Mg1 K1 24.02(5) . . . 12_556 ? N2 Mg1 N1 C10 85.6(3) . . . . ? C30 Mg1 N1 C10 -89.3(3) . . . . ? C40 Mg1 N1 C10 -104.1(3) . . . . ? K1 Mg1 N1 C10 -48.3(5) . . . . ? K1 Mg1 N1 C10 -99.8(3) 12_556 . . . ? N2 Mg1 N1 C14 -67.2(3) . . . . ? C30 Mg1 N1 C14 117.8(2) . . . . ? C40 Mg1 N1 C14 103.1(3) . . . . ? K1 Mg1 N1 C14 158.9(3) . . . . ? K1 Mg1 N1 C14 107.4(2) 12_556 . . . ? N2 Mg1 N1 K1 -174.67(13) . . . 12_556 ? C30 Mg1 N1 K1 10.42(12) . . . 12_556 ? C40 Mg1 N1 K1 -4.3(2) . . . 12_556 ? K1 Mg1 N1 K1 51.5(3) . . . 12_556 ? N1 Mg1 N2 C20 93.0(3) . . . . ? C30 Mg1 N2 C20 -92.2(3) . . . . ? C40 Mg1 N2 C20 -77.2(3) . . . . ? K1 Mg1 N2 C20 -101.3(3) . . . . ? K1 Mg1 N2 C20 -67.9(5) 12_556 . . . ? N1 Mg1 N2 C24 -61.6(3) . . . . ? C30 Mg1 N2 C24 113.2(2) . . . . ? C40 Mg1 N2 C24 128.1(3) . . . . ? K1 Mg1 N2 C24 104.0(2) . . . . ? K1 Mg1 N2 C24 137.5(3) 12_556 . . . ? N1 Mg1 N2 K1 -165.68(14) . . . . ? C30 Mg1 N2 K1 9.12(13) . . . . ? C40 Mg1 N2 K1 24.1(2) . . . . ? K1 Mg1 N2 K1 33.4(4) 12_556 . . . ? C40 K1 N2 C20 -120.9(2) 11_556 . . . ? C30 K1 N2 C20 -132.55(19) 11_556 . . . ? C30 K1 N2 C20 117.1(2) . . . . ? N1 K1 N2 C20 -5.3(2) 11_556 . . . ? C45 K1 N2 C20 -155.6(6) 11_556 . . . ? C40 K1 N2 C20 107.0(2) . . . . ? C35 K1 N2 C20 -171.8(3) 11_556 . . . ? C31 K1 N2 C20 -123.2(3) 11_556 . . . ? C45 K1 N2 C20 123.2(2) . . . . ? C41 K1 N2 C20 -109.8(6) 11_556 . . . ? C35 K1 N2 C20 136.00(19) . . . . ? C40 K1 N2 C24 -2.3(3) 11_556 . . . ? C30 K1 N2 C24 -14.0(3) 11_556 . . . ? C30 K1 N2 C24 -124.4(2) . . . . ? N1 K1 N2 C24 113.2(2) 11_556 . . . ? C45 K1 N2 C24 -37.1(6) 11_556 . . . ? C40 K1 N2 C24 -134.5(2) . . . . ? C35 K1 N2 C24 -53.2(4) 11_556 . . . ? C31 K1 N2 C24 -4.7(3) 11_556 . . . ? C45 K1 N2 C24 -118.3(2) . . . . ? C41 K1 N2 C24 8.7(6) 11_556 . . . ? C35 K1 N2 C24 -105.5(2) . . . . ? C40 K1 N2 Mg1 115.65(18) 11_556 . . . ? C30 K1 N2 Mg1 103.99(13) 11_556 . . . ? C30 K1 N2 Mg1 -6.36(9) . . . . ? N1 K1 N2 Mg1 -128.81(11) 11_556 . . . ? C45 K1 N2 Mg1 80.9(6) 11_556 . . . ? C40 K1 N2 Mg1 -16.46(15) . . . . ? C35 K1 N2 Mg1 64.8(3) 11_556 . . . ? C31 K1 N2 Mg1 113.3(3) 11_556 . . . ? C45 K1 N2 Mg1 -0.31(12) . . . . ? C41 K1 N2 Mg1 126.7(6) 11_556 . . . ? C35 K1 N2 Mg1 12.54(9) . . . . ? C14 N1 C10 C16 -168.0(3) . . . . ? Mg1 N1 C10 C16 39.5(4) . . . . ? K1 N1 C10 C16 -56.2(3) 12_556 . . . ? C14 N1 C10 C11 -49.9(4) . . . . ? Mg1 N1 C10 C11 157.6(3) . . . . ? K1 N1 C10 C11 61.9(3) 12_556 . . . ? C14 N1 C10 C15 72.9(4) . . . . ? Mg1 N1 C10 C15 -79.6(4) . . . . ? K1 N1 C10 C15 -175.3(3) 12_556 . . . ? N1 C10 C11 C12 52.9(5) . . . . ? C16 C10 C11 C12 171.1(4) . . . . ? C15 C10 C11 C12 -73.7(5) . . . . ? C10 C11 C12 C13 -55.5(5) . . . . ? C11 C12 C13 C14 54.9(5) . . . . ? C10 N1 C14 C17 166.7(3) . . . . ? Mg1 N1 C14 C17 -38.6(4) . . . . ? K1 N1 C14 C17 59.4(3) 12_556 . . . ? C10 N1 C14 C13 49.0(4) . . . . ? Mg1 N1 C14 C13 -156.3(3) . . . . ? K1 N1 C14 C13 -58.3(3) 12_556 . . . ? C10 N1 C14 C18 -75.8(4) . . . . ? Mg1 N1 C14 C18 78.8(4) . . . . ? K1 N1 C14 C18 176.8(3) 12_556 . . . ? C12 C13 C14 N1 -51.1(4) . . . . ? C12 C13 C14 C17 -167.9(3) . . . . ? C12 C13 C14 C18 77.0(4) . . . . ? C24 N2 C20 C21 -49.1(4) . . . . ? Mg1 N2 C20 C21 155.8(3) . . . . ? K1 N2 C20 C21 59.4(3) . . . . ? C24 N2 C20 C26 -166.6(3) . . . . ? Mg1 N2 C20 C26 38.3(4) . . . . ? K1 N2 C20 C26 -58.0(3) . . . . ? C24 N2 C20 C25 75.9(4) . . . . ? Mg1 N2 C20 C25 -79.2(4) . . . . ? K1 N2 C20 C25 -175.6(3) . . . . ? N2 C20 C21 C22 50.7(4) . . . . ? C26 C20 C21 C22 168.0(3) . . . . ? C25 C20 C21 C22 -77.4(4) . . . . ? C20 C21 C22 C23 -54.1(5) . . . . ? C21 C22 C23 C24 55.3(5) . . . . ? C20 N2 C24 C23 50.9(4) . . . . ? Mg1 N2 C24 C23 -152.5(3) . . . . ? K1 N2 C24 C23 -55.8(3) . . . . ? C20 N2 C24 C27 -74.5(4) . . . . ? Mg1 N2 C24 C27 82.1(4) . . . . ? K1 N2 C24 C27 178.8(3) . . . . ? C20 N2 C24 C28 168.7(3) . . . . ? Mg1 N2 C24 C28 -34.7(4) . . . . ? K1 N2 C24 C28 62.0(3) . . . . ? C22 C23 C24 N2 -53.7(4) . . . . ? C22 C23 C24 C27 74.7(4) . . . . ? C22 C23 C24 C28 -170.0(3) . . . . ? N1 Mg1 C30 C31 -98.0(2) . . . . ? N2 Mg1 C30 C31 85.8(2) . . . . ? C40 Mg1 C30 C31 -2.7(12) . . . . ? K1 Mg1 C30 C31 94.8(2) . . . . ? K1 Mg1 C30 C31 -87.2(2) 12_556 . . . ? N1 Mg1 C30 C35 74.6(2) . . . . ? N2 Mg1 C30 C35 -101.5(2) . . . . ? C40 Mg1 C30 C35 169.9(13) . . . . ? K1 Mg1 C30 C35 -92.53(19) . . . . ? K1 Mg1 C30 C35 85.43(19) 12_556 . . . ? N1 Mg1 C30 K1 -10.80(13) . . . 12_556 ? N2 Mg1 C30 K1 173.05(10) . . . 12_556 ? C40 Mg1 C30 K1 84.5(12) . . . 12_556 ? K1 Mg1 C30 K1 -177.96(11) . . . 12_556 ? N1 Mg1 C30 K1 167.16(10) . . . . ? N2 Mg1 C30 K1 -8.99(12) . . . . ? C40 Mg1 C30 K1 -97.5(13) . . . . ? K1 Mg1 C30 K1 177.96(11) 12_556 . . . ? C40 K1 C30 C31 114.16(17) 11_556 . . . ? C30 K1 C30 C31 107.38(10) 11_556 . . . ? N2 K1 C30 C31 -114.16(13) . . . . ? N1 K1 C30 C31 25.15(14) 11_556 . . . ? C45 K1 C30 C31 116.2(4) 11_556 . . . ? C40 K1 C30 C31 -34.6(6) . . . . ? C35 K1 C30 C31 104.4(2) 11_556 . . . ? C31 K1 C30 C31 135.3(2) 11_556 . . . ? C45 K1 C30 C31 86.3(3) . . . . ? C41 K1 C30 C31 142.7(4) 11_556 . . . ? C35 K1 C30 C31 121.0 . . . . ? C40 K1 C30 C35 -6.82(17) 11_556 . . . ? C30 K1 C30 C35 -13.61(10) 11_556 . . . ? N2 K1 C30 C35 124.85(13) . . . . ? N1 K1 C30 C35 -95.84(14) 11_556 . . . ? C45 K1 C30 C35 -4.8(4) 11_556 . . . ? C40 K1 C30 C35 -155.6(6) . . . . ? C35 K1 C30 C35 -16.6(2) 11_556 . . . ? C31 K1 C30 C35 14.3(2) 11_556 . . . ? C45 K1 C30 C35 -34.7(3) . . . . ? C41 K1 C30 C35 21.7(4) 11_556 . . . ? C40 K1 C30 Mg1 -125.91(14) 11_556 . . . ? C30 K1 C30 Mg1 -132.70(10) 11_556 . . . ? N2 K1 C30 Mg1 5.76(8) . . . . ? N1 K1 C30 Mg1 145.08(9) 11_556 . . . ? C45 K1 C30 Mg1 -123.9(4) 11_556 . . . ? C40 K1 C30 Mg1 85.3(6) . . . . ? C35 K1 C30 Mg1 -135.70(19) 11_556 . . . ? C31 K1 C30 Mg1 -104.8(2) 11_556 . . . ? C45 K1 C30 Mg1 -153.8(4) . . . . ? C41 K1 C30 Mg1 -97.4(4) 11_556 . . . ? C35 K1 C30 Mg1 -119.09(16) . . . . ? C35 C30 C31 C32 0.0 . . . . ? Mg1 C30 C31 C32 172.6(3) . . . . ? K1 C30 C31 C32 84.54(14) 12_556 . . . ? K1 C30 C31 C32 -99.39(15) . . . . ? C35 C30 C31 K1 -84.54(14) . . . 12_556 ? Mg1 C30 C31 K1 88.06(18) . . . 12_556 ? K1 C30 C31 K1 176.07(10) . . . 12_556 ? C30 C31 C32 C33 0.0 . . . . ? K1 C31 C32 C33 67.66(13) 12_556 . . . ? C30 C31 C32 C36 175.1(5) . . . . ? K1 C31 C32 C36 -117.3(4) 12_556 . . . ? C31 C32 C33 C34 0.0 . . . . ? C36 C32 C33 C34 -175.5(4) . . . . ? C31 C32 C33 C39 -179.7(5) . . . . ? C36 C32 C33 C39 4.8(6) . . . . ? C32 C33 C34 C35 0.0 . . . . ? C39 C33 C34 C35 179.7(5) . . . . ? C33 C34 C35 C30 0.0 . . . . ? C33 C34 C35 K1 -69.25(13) . . . 12_556 ? C33 C34 C35 K1 69.59(14) . . . . ? C31 C30 C35 C34 0.0 . . . . ? Mg1 C30 C35 C34 -172.7(3) . . . . ? K1 C30 C35 C34 -85.45(14) 12_556 . . . ? K1 C30 C35 C34 100.54(16) . . . . ? C31 C30 C35 K1 85.45(14) . . . 12_556 ? Mg1 C30 C35 K1 -87.22(17) . . . 12_556 ? K1 C30 C35 K1 -174.01(9) . . . 12_556 ? C31 C30 C35 K1 -100.54(16) . . . . ? Mg1 C30 C35 K1 86.79(16) . . . . ? K1 C30 C35 K1 174.01(9) 12_556 . . . ? C40 K1 C35 C34 60.97(15) 11_556 . . . ? C30 K1 C35 C34 54.55(10) 11_556 . . . ? N2 K1 C35 C34 -164.38(13) . . . . ? C30 K1 C35 C34 -113.38(8) . . . . ? N1 K1 C35 C34 -12.86(15) 11_556 . . . ? C45 K1 C35 C34 61.8(4) 11_556 . . . ? C40 K1 C35 C34 -105.94(18) . . . . ? C35 K1 C35 C34 49.0(3) 11_556 . . . ? C31 K1 C35 C34 78.6(2) 11_556 . . . ? C45 K1 C35 C34 -63.8(6) . . . . ? C41 K1 C35 C34 82.9(3) 11_556 . . . ? C40 K1 C35 C30 174.35(14) 11_556 . . . ? C30 K1 C35 C30 167.93(8) 11_556 . . . ? N2 K1 C35 C30 -51.00(11) . . . . ? N1 K1 C35 C30 100.52(14) 11_556 . . . ? C45 K1 C35 C30 175.2(4) 11_556 . . . ? C40 K1 C35 C30 7.4(2) . . . . ? C35 K1 C35 C30 162.4(2) 11_556 . . . ? C31 K1 C35 C30 -168.01(19) 11_556 . . . ? C45 K1 C35 C30 49.6(6) . . . . ? C41 K1 C35 C30 -163.7(3) 11_556 . . . ? C40 K1 C35 K1 -178.30(14) 11_556 . . 12_556 ? C30 K1 C35 K1 175.28(13) 11_556 . . 12_556 ? N2 K1 C35 K1 -43.65(10) . . . 12_556 ? C30 K1 C35 K1 7.35(12) . . . 12_556 ? N1 K1 C35 K1 107.87(12) 11_556 . . 12_556 ? C45 K1 C35 K1 -177.5(4) 11_556 . . 12_556 ? C40 K1 C35 K1 14.80(17) . . . 12_556 ? C35 K1 C35 K1 169.7(3) 11_556 . . 12_556 ? C31 K1 C35 K1 -160.7(2) 11_556 . . 12_556 ? C45 K1 C35 K1 56.9(6) . . . 12_556 ? C41 K1 C35 K1 -156.4(3) 11_556 . . 12_556 ? C31 C32 C36 C37 -177.7(5) . . . . ? C33 C32 C36 C37 -2.5(7) . . . . ? C32 C36 C37 C38 2.3(11) . . . . ? C36 C37 C38 C39 -4.2(14) . . . . ? C37 C38 C39 C33 6.6(15) . . . . ? C32 C33 C39 C38 -7.3(11) . . . . ? C34 C33 C39 C38 173.0(8) . . . . ? C98 C93 C94 C95 4.0(10) . . . . ? C93 C94 C95 C96 -5.0(10) . . . . ? C94 C95 C96 C97 2.1(9) . . . . ? C95 C96 C97 C98 1.4(8) . . . . ? C96 C97 C98 C93 -2.4(8) . . . . ? C96 C97 C98 C99 176.2(6) . . . . ? C94 C93 C98 C97 -0.2(9) . . . . ? C94 C93 C98 C99 -178.8(6) . . . . ? N1 Mg1 C40 C41 -90.5(4) . . . . ? N2 Mg1 C40 C41 82.2(4) . . . . ? K1 Mg1 C40 C41 105.2(4) . . . . ? K1 Mg1 C40 C41 -95.0(4) 12_556 . . . ? N1 Mg1 C40 C45 84.7(4) . . . . ? N2 Mg1 C40 C45 -102.5(4) . . . . ? C30 Mg1 C40 C45 -5.2(10) . . . . ? K1 Mg1 C40 C45 -79.6(4) . . . . ? K1 Mg1 C40 C45 80.2(4) 12_556 . . . ? N1 Mg1 C40 K1 4.5(2) . . . 12_556 ? N2 Mg1 C40 K1 177.25(11) . . . 12_556 ? C30 Mg1 C40 K1 -85.4(12) . . . 12_556 ? K1 Mg1 C40 K1 -159.8(2) . . . 12_556 ? N1 Mg1 C40 K1 164.24(11) . . . . ? N2 Mg1 C40 K1 -22.97(19) . . . . ? C30 Mg1 C40 K1 74.3(12) . . . . ? K1 Mg1 C40 K1 159.8(2) 12_556 . . . ? C40 K1 C40 C41 124.0(2) 11_556 . . . ? C30 K1 C40 C41 117.9(3) 11_556 . . . ? N2 K1 C40 C41 -103.3(3) . . . . ? C30 K1 C40 C41 159.7(7) . . . . ? N1 K1 C40 C41 34.3(3) 11_556 . . . ? C45 K1 C40 C41 129.3(6) 11_556 . . . ? C35 K1 C40 C41 118.0(3) 11_556 . . . ? C31 K1 C40 C41 148.1(3) 11_556 . . . ? C45 K1 C40 C41 119.98(9) . . . . ? C41 K1 C40 C41 156.4(5) 11_556 . . . ? C35 K1 C40 C41 141.9(3) . . . . ? C40 K1 C40 C45 4.0(2) 11_556 . . . ? C30 K1 C40 C45 -2.0(3) 11_556 . . . ? N2 K1 C40 C45 136.7(2) . . . . ? C30 K1 C40 C45 39.8(6) . . . . ? N1 K1 C40 C45 -85.7(3) 11_556 . . . ? C45 K1 C40 C45 9.3(5) 11_556 . . . ? C35 K1 C40 C45 -2.0(3) 11_556 . . . ? C31 K1 C40 C45 28.1(3) 11_556 . . . ? C41 K1 C40 C45 36.4(5) 11_556 . . . ? C35 K1 C40 C45 22.0(3) . . . . ? C40 K1 C40 Mg1 -117.86(17) 11_556 . . . ? C30 K1 C40 Mg1 -123.94(14) 11_556 . . . ? N2 K1 C40 Mg1 14.79(13) . . . . ? C30 K1 C40 Mg1 -82.1(6) . . . . ? N1 K1 C40 Mg1 152.42(12) 11_556 . . . ? C45 K1 C40 Mg1 -112.6(4) 11_556 . . . ? C35 K1 C40 Mg1 -123.9(2) 11_556 . . . ? C31 K1 C40 Mg1 -93.8(3) 11_556 . . . ? C45 K1 C40 Mg1 -121.9(3) . . . . ? C41 K1 C40 Mg1 -85.5(5) 11_556 . . . ? C35 K1 C40 Mg1 -99.9(3) . . . . ? C40 K1 C40 K1 -51.4(4) 11_556 . . 12_556 ? C30 K1 C40 K1 -57.5(5) 11_556 . . 12_556 ? N2 K1 C40 K1 81.2(5) . . . 12_556 ? C30 K1 C40 K1 -15.7(3) . . . 12_556 ? N1 K1 C40 K1 -141.2(4) 11_556 . . 12_556 ? C45 K1 C40 K1 -46.2(5) 11_556 . . 12_556 ? C35 K1 C40 K1 -57.5(5) 11_556 . . 12_556 ? C31 K1 C40 K1 -27.3(6) 11_556 . . 12_556 ? C45 K1 C40 K1 -55.5(6) . . . 12_556 ? C41 K1 C40 K1 -19.1(6) 11_556 . . 12_556 ? C35 K1 C40 K1 -33.5(4) . . . 12_556 ? C45 C40 C41 C42 0.0 . . . . ? Mg1 C40 C41 C42 175.3(6) . . . . ? K1 C40 C41 C42 83.7(3) 12_556 . . . ? K1 C40 C41 C42 -94.6(3) . . . . ? C45 C40 C41 K1 -83.7(3) . . . 12_556 ? Mg1 C40 C41 K1 91.5(4) . . . 12_556 ? K1 C40 C41 K1 -178.3(2) . . . 12_556 ? C40 C41 C42 C43 0.0 . . . . ? K1 C41 C42 C43 62.2(3) 12_556 . . . ? C41 C42 C43 C44 0.0 . . . . ? C41 C42 C43 C46 -178.9(9) . . . . ? C42 C43 C44 C45 0.0 . . . . ? C46 C43 C44 C45 178.8(11) . . . . ? C42 C43 C44 C49 -176.5(10) . . . . ? C46 C43 C44 C49 2.2(12) . . . . ? C43 C44 C45 C40 0.0 . . . . ? C49 C44 C45 C40 176.0(12) . . . . ? C43 C44 C45 K1 -75.0(3) . . . 12_556 ? C49 C44 C45 K1 101.0(10) . . . 12_556 ? C43 C44 C45 K1 80.9(3) . . . . ? C49 C44 C45 K1 -103.1(10) . . . . ? C41 C40 C45 C44 0.0 . . . . ? Mg1 C40 C45 C44 -175.2(6) . . . . ? K1 C40 C45 C44 -91.1(3) 12_556 . . . ? K1 C40 C45 C44 107.2(3) . . . . ? C41 C40 C45 K1 91.1(3) . . . 12_556 ? Mg1 C40 C45 K1 -84.1(4) . . . 12_556 ? K1 C40 C45 K1 -161.72(19) . . . 12_556 ? C41 C40 C45 K1 -107.2(3) . . . . ? Mg1 C40 C45 K1 77.6(4) . . . . ? K1 C40 C45 K1 161.72(19) 12_556 . . . ? C40 K1 C45 C44 68.0(2) 11_556 . . . ? C30 K1 C45 C44 63.2(2) 11_556 . . . ? N2 K1 C45 C44 -155.0(2) . . . . ? C30 K1 C45 C44 -135.8(4) . . . . ? N1 K1 C45 C44 -8.2(3) 11_556 . . . ? C45 K1 C45 C44 73.7(6) 11_556 . . . ? C40 K1 C45 C44 -115.13(14) . . . . ? C35 K1 C45 C44 62.8(3) 11_556 . . . ? C31 K1 C45 C44 86.4(3) 11_556 . . . ? C41 K1 C45 C44 88.9(5) 11_556 . . . ? C35 K1 C45 C44 126.5(7) . . . . ? C40 K1 C45 C40 -176.91(19) 11_556 . . . ? C30 K1 C45 C40 178.3(2) 11_556 . . . ? N2 K1 C45 C40 -39.9(2) . . . . ? C30 K1 C45 C40 -20.7(4) . . . . ? N1 K1 C45 C40 106.9(2) 11_556 . . . ? C45 K1 C45 C40 -171.2(5) 11_556 . . . ? C35 K1 C45 C40 178.0(3) 11_556 . . . ? C31 K1 C45 C40 -158.5(3) 11_556 . . . ? C41 K1 C45 C40 -156.0(4) 11_556 . . . ? C35 K1 C45 C40 -118.4(7) . . . . ? C40 K1 C45 K1 -149.9(3) 11_556 . . 12_556 ? C30 K1 C45 K1 -154.7(3) 11_556 . . 12_556 ? N2 K1 C45 K1 -12.9(3) . . . 12_556 ? C30 K1 C45 K1 6.38(19) . . . 12_556 ? N1 K1 C45 K1 134.0(3) 11_556 . . 12_556 ? C45 K1 C45 K1 -144.1(6) 11_556 . . 12_556 ? C40 K1 C45 K1 27.0(3) . . . 12_556 ? C35 K1 C45 K1 -155.0(3) 11_556 . . 12_556 ? C31 K1 C45 K1 -131.5(3) 11_556 . . 12_556 ? C41 K1 C45 K1 -129.0(5) 11_556 . . 12_556 ? C35 K1 C45 K1 -91.4(7) . . . 12_556 ? C49 C48 C47 C46 -5(3) . . . . ? C47 C48 C49 C44 2(3) . . . . ? C45 C44 C49 C48 -176.9(13) . . . . ? C43 C44 C49 C48 -0.6(19) . . . . ? C48 C47 C46 C43 6(3) . . . . ? C42 C43 C46 C47 173.5(13) . . . . ? C44 C43 C46 C47 -5.3(19) . . . . ? _diffrn_measured_fraction_theta_max 0.993 _diffrn_reflns_theta_full 69.97 _diffrn_measured_fraction_theta_full 0.993 _refine_diff_density_max 0.756 _refine_diff_density_min -0.402 _refine_diff_density_rms 0.083 _database_code_depnum_ccdc_archive 'CCDC 964191' ####################################################################### # # Cambridge Crystallographic Data Centre # CCDC # ####################################################################### # # This CIF contains data from an original supplementary publication # deposited with the CCDC, and may include chemical, crystal, # experimental, refinement, atomic coordinates, # anisotropic displacement parameters and molecular geometry data, # as required by the journal to which it was submitted. # # This CIF is provided on the understanding that it is used for bona # fide research purposes only. It may contain copyright material # of the CCDC or of third parties, and may not be copied or further # disseminated in any form, whether machine-readable or not, # except for the purpose of generating routine backup copies # on your local computer system. # # For further information on the CCDC, data deposition and # data retrieval see: # www.ccdc.cam.ac.uk # # Bona fide researchers may freely download Mercury and enCIFer # from this site to visualise CIF-encoded structures and # to carry out CIF format checking respectively. # data_amc81naphtha_smart _audit_creation_method SHELXL-2013 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C62 H106 Mg2 N6 Na4' _chemical_formula_sum 'C62 H106 Mg2 N6 Na4' _chemical_formula_weight 1076.10 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' C C 0.0181 0.0091 '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' _space_group_crystal_system orthorhombic _space_group_IT_number 33 _space_group_name_H-M_alt 'P n a 21' _space_group_name_Hall 'P 2c -2n' _shelx_space_group_comment ; The symmetry employed for this shelxl refinement is uniquely defined by the following loop, which should always be used as a source of symmetry information in preference to the above space-group names. They are only intended as comments. ; loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, -y, z+1/2' 'x+1/2, -y+1/2, z' '-x+1/2, y+1/2, z+1/2' _cell_length_a 16.9437(6) _cell_length_b 16.1245(5) _cell_length_c 23.5059(8) _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_volume 6422.0(4) _cell_formula_units_Z 4 _cell_measurement_temperature 123(2) _cell_measurement_reflns_used 7209 _cell_measurement_theta_min 3.2126 _cell_measurement_theta_max 73.6358 _exptl_crystal_description block _exptl_crystal_colour 'pale yellow' _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_density_diffrn 1.113 _exptl_crystal_F_000 2352 _exptl_transmission_factor_min ? _exptl_transmission_factor_max ? _exptl_crystal_size_max 0.24 _exptl_crystal_size_mid 0.22 _exptl_crystal_size_min 0.20 _exptl_absorpt_coefficient_mu 0.901 _exptl_absorpt_correction_T_min 0.78524 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET) (compiled Nov 25 2010,17:55:46) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 123(2) _diffrn_radiation_wavelength 1.54184 _diffrn_radiation_type CuK\a _diffrn_source ? _diffrn_measurement_device_type 'Oxford Diffraction Gemini S' _diffrn_measurement_method 'omega scans' _diffrn_detector_area_resol_mean ? _diffrn_reflns_number 24813 _diffrn_reflns_av_unetI/netI 0.0534 _diffrn_reflns_av_R_equivalents 0.0352 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_l_min -28 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_theta_min 6.365 _diffrn_reflns_theta_max 69.999 _diffrn_reflns_theta_full 70.000 _diffrn_measured_fraction_theta_max 0.998 _diffrn_measured_fraction_theta_full 0.998 _diffrn_reflns_Laue_measured_fraction_max 0.998 _diffrn_reflns_Laue_measured_fraction_full 0.998 _diffrn_reflns_point_group_measured_fraction_max 0.998 _diffrn_reflns_point_group_measured_fraction_full 0.998 _reflns_number_total 9844 _reflns_number_gt 6796 _reflns_threshold_expression 'I > 2\s(I)' _reflns_Friedel_coverage 0.950 _reflns_Friedel_fraction_max 0.998 _reflns_Friedel_fraction_full 0.998 _reflns_special_details ; Reflections were merged by SHELXL according to the crystal class for the calculation of statistics and refinement. _reflns_Friedel_fraction is defined as the number of unique Friedel pairs measured divided by the number that would be possible theoretically, ignoring centric projections and systematic absences. ; _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET) (compiled Nov 25 2010,17:55:46) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET) (compiled Nov 25 2010,17:55:46) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.34.46 (release 25-11-2010 CrysAlis171 .NET) (compiled Nov 25 2010,17:55:46) ; _computing_structure_solution ? _computing_structure_refinement 'SHELXL-2013 (Sheldrick, 2013)' _computing_molecular_graphics ? _computing_publication_material ? _refine_special_details ; Refined as a 2-component inversion twin. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.0837P)^2^] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary ? _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef . _refine_ls_abs_structure_details ; Refined as an inversion twin. ; _refine_ls_abs_structure_Flack 0.40(8) _chemical_absolute_configuration ? _refine_ls_number_reflns 9844 _refine_ls_number_parameters 736 _refine_ls_number_restraints 177 _refine_ls_R_factor_all 0.0903 _refine_ls_R_factor_gt 0.0575 _refine_ls_wR_factor_ref 0.1523 _refine_ls_wR_factor_gt 0.1371 _refine_ls_goodness_of_fit_ref 1.014 _refine_ls_restrained_S_all 1.017 _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_site_symmetry_order _atom_site_calc_flag _atom_site_refinement_flags_posn _atom_site_refinement_flags_adp _atom_site_refinement_flags_occupancy _atom_site_disorder_assembly _atom_site_disorder_group Mg1 Mg 0.09806(10) 0.47748(9) 0.05651(8) 0.0457(4) Uani 1 1 d . . . . . Mg2 Mg 0.10653(9) 0.02767(9) 0.00037(8) 0.0432(4) Uani 1 1 d . . . . . Na1 Na 0.13074(13) 0.34830(12) 0.15530(10) 0.0591(6) Uani 1 1 d . . . . . Na2 Na 0.13254(13) 0.11383(13) 0.12214(10) 0.0578(6) Uani 1 1 d . . . . . Na3 Na 0.10835(12) 0.15763(12) -0.10047(9) 0.0537(6) Uani 1 1 d . . . . . Na4 Na 0.10793(12) 0.39443(12) -0.06688(9) 0.0544(6) Uani 1 1 d . . . . . N1 N 0.1051(3) 0.5017(3) 0.1419(2) 0.0536(12) Uani 1 1 d . . . . . N3 N 0.1136(3) -0.0283(3) 0.0777(2) 0.0549(12) Uani 1 1 d . . . . . N4 N 0.0857(3) 0.0043(3) -0.0836(2) 0.0550(12) Uani 1 1 d . . . . . N5 N 0.1168(2) 0.3002(3) -0.13938(18) 0.0462(11) Uani 1 1 d D U . . . N6 N 0.0774(3) 0.5322(2) -0.0204(2) 0.0533(12) Uani 1 1 d . . . . . C1 C 0.1738(4) 0.5440(3) 0.1689(3) 0.0676(18) Uani 1 1 d . . . . . C2 C 0.1749(4) 0.5313(4) 0.2331(3) 0.0751(19) Uani 1 1 d . . . . . H2A H 0.1876 0.4725 0.2413 0.090 Uiso 1 1 calc R U . . . H2B H 0.2173 0.5659 0.2498 0.090 Uiso 1 1 calc R U . . . C3 C 0.0978(5) 0.5529(5) 0.2612(3) 0.088(2) Uani 1 1 d . . . . . H3A H 0.1006 0.5396 0.3023 0.105 Uiso 1 1 calc R U . . . H3B H 0.0877 0.6131 0.2573 0.105 Uiso 1 1 calc R U . . . C4 C 0.0320(4) 0.5051(5) 0.2342(3) 0.082(2) Uani 1 1 d . . . . . H4A H -0.0188 0.5229 0.2511 0.099 Uiso 1 1 calc R U . . . H4B H 0.0390 0.4454 0.2427 0.099 Uiso 1 1 calc R U . . . C5 C 0.0281(4) 0.5170(4) 0.1689(3) 0.0739(19) Uani 1 1 d . . . . . C6 C 0.2483(4) 0.5059(5) 0.1446(4) 0.094(3) Uani 1 1 d . . . . . H6A H 0.2443 0.4453 0.1460 0.142 Uiso 1 1 calc R U . . . H6B H 0.2939 0.5240 0.1671 0.142 Uiso 1 1 calc R U . . . H6C H 0.2549 0.5238 0.1051 0.142 Uiso 1 1 calc R U . . . C7 C 0.1791(6) 0.6374(4) 0.1565(4) 0.107(3) Uani 1 1 d . . . . . H7A H 0.1792 0.6463 0.1152 0.160 Uiso 1 1 calc R U . . . H7B H 0.2278 0.6597 0.1729 0.160 Uiso 1 1 calc R U . . . H7C H 0.1335 0.6656 0.1733 0.160 Uiso 1 1 calc R U . . . C8 C -0.0301(4) 0.4550(5) 0.1440(3) 0.083(2) Uani 1 1 d . . . . . H8A H -0.0370 0.4660 0.1033 0.124 Uiso 1 1 calc R U . . . H8B H -0.0810 0.4605 0.1634 0.124 Uiso 1 1 calc R U . . . H8C H -0.0098 0.3986 0.1493 0.124 Uiso 1 1 calc R U . . . C9 C -0.0075(6) 0.6049(4) 0.1558(3) 0.110(3) Uani 1 1 d . . . . . H9A H 0.0193 0.6467 0.1791 0.165 Uiso 1 1 calc R U . . . H9B H -0.0640 0.6049 0.1647 0.165 Uiso 1 1 calc R U . . . H9C H 0.0000 0.6179 0.1154 0.165 Uiso 1 1 calc R U . . . N2 N 0.1494(9) 0.1992(7) 0.1933(7) 0.054(3) Uani 0.592(13) 1 d D U P A 1 C10 C 0.2213(10) 0.1987(10) 0.2261(7) 0.072(4) Uani 0.592(13) 1 d D U P A 1 C11 C 0.2267(12) 0.2718(16) 0.2643(11) 0.105(5) Uani 0.592(13) 1 d . U P A 1 H11A H 0.2286 0.3225 0.2405 0.126 Uiso 0.592(13) 1 calc R U P A 1 H11B H 0.2770 0.2686 0.2855 0.126 Uiso 0.592(13) 1 calc R U P A 1 C12 C 0.1561(12) 0.2813(18) 0.3092(10) 0.122(6) Uani 0.592(13) 1 d D U P A 1 H12A H 0.1644 0.2443 0.3423 0.146 Uiso 0.592(13) 1 calc R U P A 1 H12B H 0.1523 0.3392 0.3229 0.146 Uiso 0.592(13) 1 calc R U P A 1 C13 C 0.0816(14) 0.257(2) 0.2769(11) 0.112(5) Uani 0.592(13) 1 d D U P A 1 H13 H 0.0316 0.2622 0.2948 0.134 Uiso 0.592(13) 1 calc R U P A 1 C14 C 0.0860(9) 0.2276(12) 0.2232(7) 0.061(3) Uani 0.592(13) 1 d D U P A 1 C15 C 0.2866(12) 0.1938(14) 0.1863(9) 0.102(5) Uani 0.592(13) 1 d . U P A 1 H15A H 0.2779 0.1474 0.1600 0.154 Uiso 0.592(13) 1 calc R U P A 1 H15B H 0.3359 0.1850 0.2072 0.154 Uiso 0.592(13) 1 calc R U P A 1 H15C H 0.2900 0.2456 0.1646 0.154 Uiso 0.592(13) 1 calc R U P A 1 C16 C 0.2164(10) 0.1221(9) 0.2688(7) 0.092(4) Uani 0.592(13) 1 d D U P A 1 H16A H 0.1641 0.1206 0.2865 0.139 Uiso 0.592(13) 1 calc R U P A 1 H16B H 0.2568 0.1282 0.2984 0.139 Uiso 0.592(13) 1 calc R U P A 1 H16C H 0.2254 0.0704 0.2479 0.139 Uiso 0.592(13) 1 calc R U P A 1 C17 C 0.0089(11) 0.2120(17) 0.1948(8) 0.082(4) Uani 0.592(13) 1 d D U P A 1 H17A H 0.0096 0.2360 0.1565 0.123 Uiso 0.592(13) 1 calc R U P A 1 H17B H -0.0336 0.2375 0.2170 0.123 Uiso 0.592(13) 1 calc R U P A 1 H17C H -0.0002 0.1521 0.1921 0.123 Uiso 0.592(13) 1 calc R U P A 1 C19 C 0.0414(4) -0.0609(4) 0.1047(3) 0.0732(19) Uani 1 1 d . . . . . C20 C 0.0493(4) -0.0672(4) 0.1691(3) 0.0764(19) Uani 1 1 d . . . . . H20A H 0.0524 -0.0107 0.1855 0.092 Uiso 1 1 calc R U . . . H20B H 0.0017 -0.0945 0.1848 0.092 Uiso 1 1 calc R U . . . C21 C 0.1212(4) -0.1155(4) 0.1864(3) 0.081(2) Uani 1 1 d . . . . . H21A H 0.1270 -0.1137 0.2283 0.097 Uiso 1 1 calc R U . . . H21B H 0.1149 -0.1741 0.1748 0.097 Uiso 1 1 calc R U . . . C22 C 0.1937(4) -0.0802(4) 0.1591(3) 0.0748(19) Uani 1 1 d . . . . . H22A H 0.2392 -0.1164 0.1681 0.090 Uiso 1 1 calc R U . . . H22B H 0.2044 -0.0249 0.1758 0.090 Uiso 1 1 calc R U . . . C23 C 0.1870(4) -0.0716(3) 0.0950(3) 0.0609(16) Uani 1 1 d . . . . . C24 C -0.0238(4) -0.0005(6) 0.0902(4) 0.109(3) Uani 1 1 d . . . . . H24A H -0.0113 0.0540 0.1063 0.164 Uiso 1 1 calc R U . . . H24B H -0.0738 -0.0205 0.1063 0.164 Uiso 1 1 calc R U . . . H24C H -0.0288 0.0040 0.0488 0.164 Uiso 1 1 calc R U . . . C25 C 0.0138(5) -0.1473(5) 0.0805(4) 0.111(3) Uani 1 1 d . . . . . H25A H 0.0165 -0.1464 0.0388 0.167 Uiso 1 1 calc R U . . . H25B H -0.0406 -0.1582 0.0925 0.167 Uiso 1 1 calc R U . . . H25C H 0.0484 -0.1911 0.0951 0.167 Uiso 1 1 calc R U . . . C26 C 0.2573(3) -0.0201(4) 0.0739(3) 0.0691(17) Uani 1 1 d . . . . . H26A H 0.2571 -0.0186 0.0322 0.104 Uiso 1 1 calc R U . . . H26B H 0.3065 -0.0452 0.0873 0.104 Uiso 1 1 calc R U . . . H26C H 0.2530 0.0366 0.0887 0.104 Uiso 1 1 calc R U . . . C27 C 0.1999(5) -0.1582(4) 0.0685(3) 0.097(3) Uani 1 1 d . . . . . H27A H 0.1595 -0.1964 0.0827 0.145 Uiso 1 1 calc R U . . . H27B H 0.2523 -0.1788 0.0791 0.145 Uiso 1 1 calc R U . . . H27C H 0.1961 -0.1543 0.0270 0.145 Uiso 1 1 calc R U . . . C28 C 0.1477(4) -0.0397(3) -0.1169(3) 0.0623(17) Uani 1 1 d . . . . . C29 C 0.1387(4) -0.0250(4) -0.1802(3) 0.0692(18) Uani 1 1 d . . . . . H29A H 0.1520 0.0335 -0.1887 0.083 Uiso 1 1 calc R U . . . H29B H 0.1767 -0.0606 -0.2008 0.083 Uiso 1 1 calc R U . . . C30 C 0.0573(5) -0.0427(4) -0.2013(3) 0.088(2) Uani 1 1 d . . . . . H30A H 0.0462 -0.1027 -0.1978 0.106 Uiso 1 1 calc R U . . . H30B H 0.0536 -0.0275 -0.2421 0.106 Uiso 1 1 calc R U . . . C31 C -0.0024(4) 0.0054(4) -0.1680(3) 0.078(2) Uani 1 1 d . . . . . H31A H -0.0560 -0.0107 -0.1807 0.094 Uiso 1 1 calc R U . . . H31B H 0.0044 0.0652 -0.1760 0.094 Uiso 1 1 calc R U . . . C32 C 0.0043(4) -0.0089(4) -0.1038(3) 0.0677(18) Uani 1 1 d . . . . . C33 C 0.2265(4) -0.0041(4) -0.0991(3) 0.079(2) Uani 1 1 d . . . . . H33A H 0.2687 -0.0311 -0.1207 0.119 Uiso 1 1 calc R U . . . H33B H 0.2346 -0.0138 -0.0584 0.119 Uiso 1 1 calc R U . . . H33C H 0.2272 0.0556 -0.1067 0.119 Uiso 1 1 calc R U . . . C34 C 0.1492(5) -0.1355(4) -0.1053(3) 0.097(3) Uani 1 1 d . . . . . H34A H 0.1086 -0.1627 -0.1285 0.145 Uiso 1 1 calc R U . . . H34B H 0.1386 -0.1460 -0.0650 0.145 Uiso 1 1 calc R U . . . H34C H 0.2012 -0.1578 -0.1153 0.145 Uiso 1 1 calc R U . . . C35 C -0.0488(4) 0.0551(4) -0.0738(4) 0.082(2) Uani 1 1 d . . . . . H35A H -0.0430 0.0495 -0.0325 0.123 Uiso 1 1 calc R U . . . H35B H -0.1040 0.0453 -0.0844 0.123 Uiso 1 1 calc R U . . . H35C H -0.0333 0.1112 -0.0854 0.123 Uiso 1 1 calc R U . . . C36 C -0.0313(5) -0.0951(4) -0.0885(3) 0.089(2) Uani 1 1 d . . . . . H36A H -0.0038 -0.1385 -0.1100 0.133 Uiso 1 1 calc R U . . . H36B H -0.0875 -0.0958 -0.0981 0.133 Uiso 1 1 calc R U . . . H36C H -0.0248 -0.1053 -0.0476 0.133 Uiso 1 1 calc R U . . . C39 C 0.1248(4) 0.2242(4) -0.2529(3) 0.0691(17) Uani 1 1 d D U . . . H39A H 0.1271 0.2658 -0.2838 0.083 Uiso 1 1 calc R U . B 1 H39B H 0.1257 0.1683 -0.2704 0.083 Uiso 1 1 calc R U . B 1 C40 C 0.0503(4) 0.2352(4) -0.2194(3) 0.0629(15) Uani 1 1 d . U . . . H40 H 0.0015 0.2165 -0.2346 0.076 Uiso 1 1 calc R U . . . C41 C 0.0522(3) 0.2719(3) -0.1672(2) 0.0480(13) Uani 1 1 d . U . . . C37 C 0.1857(6) 0.3113(5) -0.1752(4) 0.0467(18) Uani 0.687(5) 1 d D U P C 1 C38 C 0.1974(5) 0.2347(5) -0.2127(3) 0.0575(18) Uani 0.687(5) 1 d D U P C 1 H38A H 0.2033 0.1848 -0.1886 0.069 Uiso 0.687(5) 1 calc R U P C 1 H38B H 0.2460 0.2411 -0.2357 0.069 Uiso 0.687(5) 1 calc R U P C 1 C42 C 0.2571(5) 0.3219(6) -0.1355(4) 0.062(2) Uani 0.687(5) 1 d D U P C 1 H42A H 0.2480 0.3691 -0.1101 0.094 Uiso 0.687(5) 1 calc R U P C 1 H42B H 0.3046 0.3320 -0.1583 0.094 Uiso 0.687(5) 1 calc R U P C 1 H42C H 0.2642 0.2714 -0.1129 0.094 Uiso 0.687(5) 1 calc R U P C 1 C43 C 0.1776(5) 0.3894(4) -0.2111(4) 0.059(2) Uani 0.687(5) 1 d D U P C 1 H43A H 0.1286 0.3867 -0.2332 0.089 Uiso 0.687(5) 1 calc R U P C 1 H43B H 0.2226 0.3937 -0.2371 0.089 Uiso 0.687(5) 1 calc R U P C 1 H43C H 0.1763 0.4381 -0.1862 0.089 Uiso 0.687(5) 1 calc R U P C 1 C44 C -0.0239(4) 0.2812(4) -0.1353(3) 0.0643(16) Uani 1 1 d . U . . . H44A H -0.0410 0.3393 -0.1367 0.097 Uiso 1 1 calc R U . . . H44B H -0.0161 0.2646 -0.0956 0.097 Uiso 1 1 calc R U . . . H44C H -0.0643 0.2459 -0.1527 0.097 Uiso 1 1 calc R U . . . C46 C 0.1375(4) 0.5904(3) -0.0419(3) 0.0620(16) Uani 1 1 d . . . . . C47 C 0.1361(5) 0.5997(4) -0.1057(3) 0.082(2) Uani 1 1 d . . . . . H47A H 0.1737 0.6438 -0.1169 0.098 Uiso 1 1 calc R U . . . H47B H 0.1542 0.5472 -0.1233 0.098 Uiso 1 1 calc R U . . . C48 C 0.0561(5) 0.6208(4) -0.1285(3) 0.088(2) Uani 1 1 d . . . . . H48A H 0.0572 0.6206 -0.1707 0.105 Uiso 1 1 calc R U . . . H48B H 0.0405 0.6769 -0.1157 0.105 Uiso 1 1 calc R U . . . C49 C -0.0027(4) 0.5580(4) -0.1076(3) 0.0727(18) Uani 1 1 d . . . . . H49A H 0.0091 0.5038 -0.1254 0.087 Uiso 1 1 calc R U . . . H49B H -0.0561 0.5750 -0.1201 0.087 Uiso 1 1 calc R U . . . C50 C -0.0033(4) 0.5474(3) -0.0424(3) 0.0648(16) Uani 1 1 d . . . . . C51 C 0.2176(4) 0.5544(4) -0.0250(4) 0.090(2) Uani 1 1 d . . . . . H51A H 0.2220 0.5531 0.0165 0.135 Uiso 1 1 calc R U . . . H51B H 0.2599 0.5890 -0.0408 0.135 Uiso 1 1 calc R U . . . H51C H 0.2224 0.4979 -0.0400 0.135 Uiso 1 1 calc R U . . . C52 C 0.1331(5) 0.6776(4) -0.0134(3) 0.091(2) Uani 1 1 d . . . . . H52A H 0.0875 0.7080 -0.0284 0.136 Uiso 1 1 calc R U . . . H52B H 0.1815 0.7085 -0.0216 0.136 Uiso 1 1 calc R U . . . H52C H 0.1274 0.6710 0.0279 0.136 Uiso 1 1 calc R U . . . C53 C -0.0551(3) 0.4726(4) -0.0281(3) 0.0752(19) Uani 1 1 d . . . . . H53A H -0.0306 0.4221 -0.0431 0.113 Uiso 1 1 calc R U . . . H53B H -0.1073 0.4799 -0.0454 0.113 Uiso 1 1 calc R U . . . H53C H -0.0607 0.4679 0.0133 0.113 Uiso 1 1 calc R U . . . C54 C -0.0470(4) 0.6225(4) -0.0166(3) 0.091(2) Uani 1 1 d . . . . . H54A H -0.0406 0.6222 0.0249 0.136 Uiso 1 1 calc R U . . . H54B H -0.1032 0.6191 -0.0261 0.136 Uiso 1 1 calc R U . . . H54C H -0.0249 0.6739 -0.0322 0.136 Uiso 1 1 calc R U . . . C55 C 0.1187(3) 0.1633(3) 0.0140(2) 0.0409(12) Uani 1 1 d . . . . . C56 C 0.0512(3) 0.2068(3) 0.0278(2) 0.0438(13) Uani 1 1 d . . . . . H56 H 0.0028 0.1770 0.0283 0.053 Uiso 1 1 calc R U . . . C57 C 0.0484(3) 0.2923(3) 0.0412(2) 0.0418(12) Uani 1 1 d . . . . . H57 H -0.0014 0.3161 0.0501 0.050 Uiso 1 1 calc R U . . . C58 C 0.1133(3) 0.3424(3) 0.0419(2) 0.0441(13) Uani 1 1 d . . . . . C59 C 0.1860(3) 0.3009(3) 0.0289(2) 0.0450(13) Uani 1 1 d . . . . . C60 C 0.1887(3) 0.2136(3) 0.0142(2) 0.0394(12) Uani 1 1 d . . . . . C61 C 0.2629(3) 0.1798(3) -0.0004(2) 0.0493(13) Uani 1 1 d . . . . . H61 H 0.2657 0.1231 -0.0112 0.059 Uiso 1 1 calc R U . . . C62 C 0.3311(3) 0.2254(3) 0.0005(3) 0.0644(16) Uani 1 1 d . . . . . H62 H 0.3799 0.2004 -0.0093 0.077 Uiso 1 1 calc R U . . . C63 C 0.3284(3) 0.3079(4) 0.0157(3) 0.076(2) Uani 1 1 d . . . . . H63 H 0.3756 0.3396 0.0170 0.092 Uiso 1 1 calc R U . . . C64 C 0.2581(3) 0.3441(3) 0.0289(3) 0.0637(17) Uani 1 1 d . . . . . H64 H 0.2577 0.4013 0.0385 0.076 Uiso 1 1 calc R U . . . C37A C 0.1918(12) 0.2897(11) -0.1761(8) 0.0467(18) Uani 0.313(5) 1 d D . P C 2 C38A C 0.1753(10) 0.2981(9) -0.2401(7) 0.0575(18) Uani 0.313(5) 1 d D . P C 2 H38C H 0.1469 0.3503 -0.2486 0.069 Uiso 0.313(5) 1 calc R U P C 2 H38D H 0.2249 0.2966 -0.2624 0.069 Uiso 0.313(5) 1 calc R U P C 2 C42A C 0.2414(11) 0.2098(10) -0.1673(9) 0.062(2) Uani 0.313(5) 1 d D . P C 2 H42D H 0.2124 0.1620 -0.1822 0.094 Uiso 0.313(5) 1 calc R U P C 2 H42E H 0.2514 0.2018 -0.1266 0.094 Uiso 0.313(5) 1 calc R U P C 2 H42F H 0.2918 0.2152 -0.1874 0.094 Uiso 0.313(5) 1 calc R U P C 2 C43A C 0.2452(12) 0.3643(11) -0.1612(9) 0.059(2) Uani 0.313(5) 1 d D . P C 2 H43D H 0.2947 0.3603 -0.1825 0.089 Uiso 0.313(5) 1 calc R U P C 2 H43E H 0.2566 0.3639 -0.1203 0.089 Uiso 0.313(5) 1 calc R U P C 2 H43F H 0.2181 0.4160 -0.1712 0.089 Uiso 0.313(5) 1 calc R U P C 2 N2A N 0.1647(14) 0.2269(11) 0.1901(10) 0.054(3) Uani 0.408(13) 1 d D . P A 2 C10A C 0.2454(14) 0.2153(14) 0.2122(10) 0.072(4) Uani 0.408(13) 1 d D . P A 2 C11A C 0.2620(18) 0.281(2) 0.2572(15) 0.105(5) Uani 0.408(13) 1 d D . P A 2 H11C H 0.2620 0.3374 0.2399 0.126 Uiso 0.408(13) 1 calc R U P A 2 H11D H 0.3139 0.2717 0.2754 0.126 Uiso 0.408(13) 1 calc R U P A 2 C12A C 0.1945(18) 0.274(3) 0.3019(15) 0.122(6) Uani 0.408(13) 1 d D . P A 2 H12C H 0.2064 0.2251 0.3260 0.146 Uiso 0.408(13) 1 calc R U P A 2 H12D H 0.1973 0.3233 0.3268 0.146 Uiso 0.408(13) 1 calc R U P A 2 C13A C 0.1090(19) 0.265(4) 0.2819(17) 0.112(5) Uani 0.408(13) 1 d D . P A 2 H13A H 0.0634 0.2876 0.2998 0.134 Uiso 0.408(13) 1 calc R U P A 2 C14A C 0.1114(14) 0.220(2) 0.2334(10) 0.061(3) Uani 0.408(13) 1 d D . P A 2 C15A C 0.2998(19) 0.220(2) 0.1607(12) 0.102(5) Uani 0.408(13) 1 d D . P A 2 H15D H 0.2842 0.1774 0.1330 0.154 Uiso 0.408(13) 1 calc R U P A 2 H15E H 0.3543 0.2100 0.1727 0.154 Uiso 0.408(13) 1 calc R U P A 2 H15F H 0.2957 0.2748 0.1432 0.154 Uiso 0.408(13) 1 calc R U P A 2 C16A C 0.2615(15) 0.1310(13) 0.2420(11) 0.092(4) Uani 0.408(13) 1 d D . P A 2 H16D H 0.2249 0.1241 0.2739 0.139 Uiso 0.408(13) 1 calc R U P A 2 H16E H 0.3159 0.1300 0.2562 0.139 Uiso 0.408(13) 1 calc R U P A 2 H16F H 0.2540 0.0858 0.2147 0.139 Uiso 0.408(13) 1 calc R U P A 2 C17A C 0.0286(16) 0.220(3) 0.2144(13) 0.082(4) Uani 0.408(13) 1 d D . P A 2 H17D H -0.0046 0.2454 0.2438 0.123 Uiso 0.408(13) 1 calc R U P A 2 H17E H 0.0111 0.1629 0.2076 0.123 Uiso 0.408(13) 1 calc R U P A 2 H17F H 0.0241 0.2520 0.1791 0.123 Uiso 0.408(13) 1 calc R U P A 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Mg1 0.0519(10) 0.0342(8) 0.0509(11) -0.0062(8) 0.0048(9) -0.0014(8) Mg2 0.0480(9) 0.0348(8) 0.0467(11) 0.0010(8) -0.0023(9) 0.0020(7) Na1 0.0754(15) 0.0436(11) 0.0584(14) -0.0043(11) -0.0071(12) 0.0074(10) Na2 0.0701(14) 0.0528(12) 0.0505(13) 0.0000(11) -0.0033(12) 0.0053(11) Na3 0.0693(14) 0.0416(11) 0.0502(13) 0.0039(10) 0.0030(11) 0.0048(10) Na4 0.0695(14) 0.0437(10) 0.0499(13) -0.0065(10) 0.0048(11) -0.0008(10) N1 0.066(3) 0.042(2) 0.052(3) -0.006(2) 0.004(2) 0.007(2) N3 0.067(3) 0.046(3) 0.052(3) 0.007(2) -0.007(2) -0.005(2) N4 0.072(3) 0.043(2) 0.049(3) -0.007(2) 0.000(3) 0.009(2) N5 0.058(3) 0.046(2) 0.035(2) 0.000(2) 0.002(2) -0.009(2) N6 0.067(3) 0.037(2) 0.056(3) -0.002(2) 0.009(3) -0.003(2) C1 0.096(5) 0.046(3) 0.061(4) -0.008(3) -0.010(4) -0.014(3) C2 0.107(5) 0.054(3) 0.064(5) -0.006(3) -0.018(4) 0.004(4) C3 0.144(7) 0.071(4) 0.047(4) 0.005(3) -0.013(5) 0.024(5) C4 0.098(5) 0.087(5) 0.063(5) 0.005(4) 0.015(4) 0.039(4) C5 0.085(5) 0.077(4) 0.060(4) -0.007(3) 0.009(4) 0.032(4) C6 0.076(5) 0.101(5) 0.107(7) -0.017(5) -0.009(5) -0.034(4) C7 0.185(9) 0.054(4) 0.081(5) -0.002(4) -0.032(6) -0.030(5) C8 0.054(4) 0.109(5) 0.085(5) -0.006(4) 0.014(4) 0.015(4) C9 0.170(8) 0.100(5) 0.062(5) -0.006(4) 0.000(5) 0.078(6) N2 0.089(6) 0.032(7) 0.043(3) 0.000(6) -0.012(4) 0.017(6) C10 0.095(9) 0.054(6) 0.067(8) -0.018(5) -0.033(6) 0.026(6) C11 0.137(14) 0.089(7) 0.089(8) -0.028(6) -0.037(10) -0.002(11) C12 0.174(18) 0.117(7) 0.074(8) -0.044(6) 0.008(10) -0.008(13) C13 0.143(14) 0.128(10) 0.065(6) -0.011(6) 0.018(9) -0.007(13) C14 0.082(9) 0.044(5) 0.056(6) 0.016(5) -0.004(7) 0.007(7) C15 0.079(7) 0.126(13) 0.102(14) -0.020(9) -0.030(8) -0.002(8) C16 0.112(12) 0.065(5) 0.100(11) -0.006(6) -0.047(8) 0.028(8) C17 0.100(9) 0.079(7) 0.068(12) 0.020(10) 0.003(7) 0.018(8) C19 0.076(4) 0.070(4) 0.074(5) 0.029(4) -0.012(4) -0.017(4) C20 0.084(5) 0.074(4) 0.072(5) 0.013(4) 0.012(4) -0.019(4) C21 0.117(6) 0.076(4) 0.050(4) 0.009(3) -0.003(4) -0.001(4) C22 0.097(5) 0.078(4) 0.049(4) 0.009(3) -0.005(4) 0.011(4) C23 0.094(5) 0.042(3) 0.047(3) 0.001(3) -0.006(3) 0.011(3) C24 0.062(4) 0.132(7) 0.134(8) 0.055(6) 0.007(5) -0.013(5) C25 0.131(7) 0.104(6) 0.098(6) 0.029(5) -0.022(6) -0.068(5) C26 0.067(4) 0.071(4) 0.069(4) 0.010(3) 0.006(3) 0.019(3) C27 0.166(8) 0.049(3) 0.075(5) 0.002(3) 0.001(5) 0.012(4) C28 0.098(5) 0.046(3) 0.043(3) -0.003(3) 0.002(3) 0.019(3) C29 0.106(5) 0.053(3) 0.048(4) -0.007(3) 0.002(4) 0.002(3) C30 0.148(7) 0.067(4) 0.050(4) 0.005(4) -0.015(5) -0.026(5) C31 0.101(5) 0.073(4) 0.061(4) 0.001(4) -0.026(4) -0.018(4) C32 0.090(5) 0.055(3) 0.059(4) -0.006(3) -0.016(4) -0.015(3) C33 0.092(5) 0.092(5) 0.053(4) -0.012(4) 0.012(4) 0.040(4) C34 0.179(8) 0.057(4) 0.055(4) 0.005(3) 0.013(5) 0.043(5) C35 0.061(4) 0.075(4) 0.111(6) -0.019(4) -0.013(4) -0.003(3) C36 0.133(7) 0.066(4) 0.068(5) -0.008(4) 0.006(4) -0.026(4) C39 0.097(5) 0.056(3) 0.055(4) -0.018(3) 0.008(3) -0.002(3) C40 0.076(4) 0.066(3) 0.048(3) 0.000(3) -0.011(3) -0.006(3) C41 0.060(3) 0.038(3) 0.046(3) 0.004(2) 0.004(3) 0.003(2) C37 0.058(4) 0.040(5) 0.042(3) 0.004(3) 0.002(3) -0.002(4) C38 0.071(5) 0.052(4) 0.049(4) 0.001(3) 0.018(4) 0.008(4) C42 0.058(5) 0.077(5) 0.053(5) 0.002(4) 0.006(4) 0.007(4) C43 0.077(5) 0.048(4) 0.052(5) 0.005(3) 0.014(4) 0.003(4) C44 0.067(4) 0.062(3) 0.064(4) -0.003(3) 0.009(3) -0.001(3) C46 0.077(4) 0.047(3) 0.061(4) 0.000(3) 0.000(3) -0.014(3) C47 0.106(6) 0.064(4) 0.074(5) -0.006(4) 0.028(5) -0.033(4) C48 0.134(7) 0.069(4) 0.061(4) 0.008(3) 0.000(5) -0.025(5) C49 0.093(5) 0.061(3) 0.065(4) 0.006(3) -0.002(4) -0.004(3) C50 0.073(4) 0.054(3) 0.068(4) 0.006(3) 0.004(4) 0.013(3) C51 0.086(5) 0.075(4) 0.108(6) 0.005(4) 0.012(5) -0.036(4) C52 0.150(7) 0.049(3) 0.072(5) -0.002(3) -0.012(5) -0.026(4) C53 0.052(4) 0.080(4) 0.093(5) 0.019(4) 0.014(4) 0.009(3) C54 0.104(5) 0.078(4) 0.090(6) -0.004(4) 0.007(5) 0.036(4) C55 0.044(3) 0.041(3) 0.038(3) 0.001(2) -0.004(2) 0.001(2) C56 0.037(3) 0.040(3) 0.054(3) 0.001(2) -0.001(3) -0.004(2) C57 0.041(3) 0.038(2) 0.046(3) -0.004(2) 0.004(2) 0.005(2) C58 0.043(3) 0.041(3) 0.048(3) -0.006(2) -0.004(2) 0.004(2) C59 0.045(3) 0.038(3) 0.051(3) -0.002(2) 0.001(3) -0.002(2) C60 0.042(3) 0.040(2) 0.036(3) -0.002(2) 0.000(2) 0.003(2) C61 0.053(3) 0.042(3) 0.053(3) 0.002(3) 0.003(3) 0.008(2) C62 0.038(3) 0.064(3) 0.090(5) 0.010(3) 0.016(3) 0.007(3) C63 0.042(3) 0.057(3) 0.130(7) -0.001(4) 0.002(4) -0.004(3) C64 0.047(3) 0.048(3) 0.096(5) -0.005(3) 0.003(3) -0.004(3) C37A 0.058(4) 0.040(5) 0.042(3) 0.004(3) 0.002(3) -0.002(4) C38A 0.071(5) 0.052(4) 0.049(4) 0.001(3) 0.018(4) 0.008(4) C42A 0.058(5) 0.077(5) 0.053(5) 0.002(4) 0.006(4) 0.007(4) C43A 0.077(5) 0.048(4) 0.052(5) 0.005(3) 0.014(4) 0.003(4) N2A 0.089(6) 0.032(7) 0.043(3) 0.000(6) -0.012(4) 0.017(6) C10A 0.095(9) 0.054(6) 0.067(8) -0.018(5) -0.033(6) 0.026(6) C11A 0.137(14) 0.089(7) 0.089(8) -0.028(6) -0.037(10) -0.002(11) C12A 0.174(18) 0.117(7) 0.074(8) -0.044(6) 0.008(10) -0.008(13) C13A 0.143(14) 0.128(10) 0.065(6) -0.011(6) 0.018(9) -0.007(13) C14A 0.082(9) 0.044(5) 0.056(6) 0.016(5) -0.004(7) 0.007(7) C15A 0.079(7) 0.126(13) 0.102(14) -0.020(9) -0.030(8) -0.002(8) C16A 0.112(12) 0.065(5) 0.100(11) -0.006(6) -0.047(8) 0.028(8) C17A 0.100(9) 0.079(7) 0.068(12) 0.020(10) 0.003(7) 0.018(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 N6 2.043(5) . ? Mg1 N1 2.048(5) . ? Mg1 C58 2.220(5) . ? Mg1 Na1 3.168(3) . ? Mg1 Na4 3.199(3) . ? Mg2 N3 2.032(5) . ? Mg2 N4 2.040(5) . ? Mg2 C55 2.219(5) . ? Mg2 Na3 3.164(3) . ? Mg2 Na2 3.212(3) . ? Na1 N2A 2.198(18) . ? Na1 N1 2.531(5) . ? Na1 N2 2.585(12) . ? Na1 C14 2.63(2) . ? Na1 C58 2.683(6) . ? Na1 C14A 2.79(3) . ? Na1 Na2 3.860(3) . ? Na2 N2 2.185(15) . ? Na2 N2A 2.48(2) . ? Na2 N3 2.539(5) . ? Na2 C55 2.675(6) . ? Na2 C56 3.012(5) . ? Na2 C14 3.103(17) . ? Na3 N5 2.479(5) . ? Na3 N4 2.534(5) . ? Na3 C55 2.697(6) . ? Na3 C37A 3.113(19) . ? Na3 Na4 3.899(3) . ? Na4 N5 2.288(5) . ? Na4 N6 2.529(5) . ? Na4 C58 2.693(6) . ? Na4 C59 3.017(6) . ? N1 C5 1.472(8) . ? N1 C1 1.492(8) . ? N3 C19 1.475(8) . ? N3 C23 1.483(7) . ? N4 C32 1.474(8) . ? N4 C28 1.489(8) . ? N5 C41 1.355(7) . ? N5 C37 1.450(11) . ? N5 C37A 1.55(2) . ? N6 C46 1.473(7) . ? N6 C50 1.481(8) . ? C1 C6 1.515(10) . ? C1 C2 1.522(9) . ? C1 C7 1.537(9) . ? C2 C3 1.505(9) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? C3 C4 1.499(10) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 C5 1.548(9) . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? C5 C8 1.521(10) . ? C5 C9 1.571(9) . ? C6 H6A 0.9800 . ? C6 H6B 0.9800 . ? C6 H6C 0.9800 . ? C7 H7A 0.9800 . ? C7 H7B 0.9800 . ? C7 H7C 0.9800 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? N2 C14 1.363(11) . ? N2 C10 1.442(16) . ? C10 C15 1.45(2) . ? C10 C11 1.485(18) . ? C10 C16 1.594(11) . ? C11 C12 1.60(2) . ? C11 H11A 0.9900 . ? C11 H11B 0.9900 . ? C12 C13 1.525(9) . ? C12 H12A 0.9900 . ? C12 H12B 0.9900 . ? C13 C14 1.349(11) . ? C13 H13 0.9500 . ? C14 C17 1.489(11) . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C19 C24 1.512(10) . ? C19 C20 1.523(9) . ? C19 C25 1.576(10) . ? C20 C21 1.502(9) . ? C20 H20A 0.9900 . ? C20 H20B 0.9900 . ? C21 C22 1.498(9) . ? C21 H21A 0.9900 . ? C21 H21B 0.9900 . ? C22 C23 1.518(8) . ? C22 H22A 0.9900 . ? C22 H22B 0.9900 . ? C23 C26 1.533(8) . ? C23 C27 1.544(8) . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 C33 1.511(9) . ? C28 C29 1.515(8) . ? C28 C34 1.570(8) . ? C29 C30 1.493(9) . ? C29 H29A 0.9900 . ? C29 H29B 0.9900 . ? C30 C31 1.496(10) . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? C31 C32 1.531(9) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C32 C35 1.541(9) . ? C32 C36 1.558(8) . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 0.9800 . ? C34 H34A 0.9800 . ? C34 H34B 0.9800 . ? C34 H34C 0.9800 . ? C35 H35A 0.9800 . ? C35 H35B 0.9800 . ? C35 H35C 0.9800 . ? C36 H36A 0.9800 . ? C36 H36B 0.9800 . ? C36 H36C 0.9800 . ? C39 C38A 1.497(11) . ? C39 C40 1.499(9) . ? C39 C38 1.561(8) . ? C39 H39A 0.9900 . ? C39 H39B 0.9900 . ? C40 C41 1.363(8) . ? C40 H40 0.9500 . ? C41 C44 1.499(8) . ? C37 C43 1.522(9) . ? C37 C38 1.531(9) . ? C37 C42 1.537(9) . ? C38 H38A 0.9900 . ? C38 H38B 0.9900 . ? C42 H42A 0.9800 . ? C42 H42B 0.9800 . ? C42 H42C 0.9800 . ? C43 H43A 0.9800 . ? C43 H43B 0.9800 . ? C43 H43C 0.9800 . ? C44 H44A 0.9800 . ? C44 H44B 0.9800 . ? C44 H44C 0.9800 . ? C46 C47 1.507(9) . ? C46 C51 1.530(9) . ? C46 C52 1.559(8) . ? C47 C48 1.497(10) . ? C47 H47A 0.9900 . ? C47 H47B 0.9900 . ? C48 C49 1.503(9) . ? C48 H48A 0.9900 . ? C48 H48B 0.9900 . ? C49 C50 1.543(9) . ? C49 H49A 0.9900 . ? C49 H49B 0.9900 . ? C50 C53 1.529(8) . ? C50 C54 1.544(8) . ? C51 H51A 0.9800 . ? C51 H51B 0.9800 . ? C51 H51C 0.9800 . ? C52 H52A 0.9800 . ? C52 H52B 0.9800 . ? C52 H52C 0.9800 . ? C53 H53A 0.9800 . ? C53 H53B 0.9800 . ? C53 H53C 0.9800 . ? C54 H54A 0.9800 . ? C54 H54B 0.9800 . ? C54 H54C 0.9800 . ? C55 C56 1.380(7) . ? C55 C60 1.438(7) . ? C56 C57 1.415(6) . ? C56 H56 0.9500 . ? C57 C58 1.364(7) . ? C57 H57 0.9500 . ? C58 C59 1.435(7) . ? C59 C64 1.406(7) . ? C59 C60 1.450(6) . ? C60 C61 1.413(7) . ? C61 C62 1.369(7) . ? C61 H61 0.9500 . ? C62 C63 1.379(8) . ? C62 H62 0.9500 . ? C63 C64 1.361(8) . ? C63 H63 0.9500 . ? C64 H64 0.9500 . ? C37A C38A 1.537(12) . ? C37A C43A 1.546(12) . ? C37A C42A 1.552(12) . ? C38A H38C 0.9900 . ? C38A H38D 0.9900 . ? C42A H42D 0.9800 . ? C42A H42E 0.9800 . ? C42A H42F 0.9800 . ? C43A H43D 0.9800 . ? C43A H43E 0.9800 . ? C43A H43F 0.9800 . ? N2A C14A 1.365(12) . ? N2A C10A 1.474(12) . ? C10A C15A 1.523(12) . ? C10A C11A 1.529(13) . ? C10A C16A 1.553(12) . ? C11A C12A 1.557(13) . ? C11A H11C 0.9900 . ? C11A H11D 0.9900 . ? C12A C13A 1.529(13) . ? C12A H12C 0.9900 . ? C12A H12D 0.9900 . ? C13A C14A 1.358(13) . ? C13A H13A 0.9500 . ? C14A C17A 1.473(12) . ? C15A H15D 0.9800 . ? C15A H15E 0.9800 . ? C15A H15F 0.9800 . ? C16A H16D 0.9800 . ? C16A H16E 0.9800 . ? C16A H16F 0.9800 . ? C17A H17D 0.9800 . ? C17A H17E 0.9800 . ? C17A H17F 0.9800 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N6 Mg1 N1 142.67(19) . . ? N6 Mg1 C58 107.9(2) . . ? N1 Mg1 C58 109.4(2) . . ? N6 Mg1 Na1 164.37(14) . . ? N1 Mg1 Na1 52.92(13) . . ? C58 Mg1 Na1 56.48(16) . . ? N6 Mg1 Na4 52.20(13) . . ? N1 Mg1 Na4 164.85(15) . . ? C58 Mg1 Na4 56.17(16) . . ? Na1 Mg1 Na4 112.35(7) . . ? N3 Mg2 N4 142.5(2) . . ? N3 Mg2 C55 107.7(2) . . ? N4 Mg2 C55 109.7(2) . . ? N3 Mg2 Na3 164.44(15) . . ? N4 Mg2 Na3 53.10(14) . . ? C55 Mg2 Na3 56.94(15) . . ? N3 Mg2 Na2 52.21(14) . . ? N4 Mg2 Na2 164.98(14) . . ? C55 Mg2 Na2 55.44(15) . . ? Na3 Mg2 Na2 112.32(7) . . ? N2A Na1 N1 164.1(6) . . ? N1 Na1 N2 166.7(4) . . ? N1 Na1 C14 138.6(4) . . ? N2 Na1 C14 30.3(3) . . ? N2A Na1 C58 111.5(6) . . ? N1 Na1 C58 83.79(17) . . ? N2 Na1 C58 108.9(4) . . ? C14 Na1 C58 123.0(4) . . ? N2A Na1 C14A 28.8(5) . . ? N1 Na1 C14A 142.1(6) . . ? C58 Na1 C14A 127.9(6) . . ? N2A Na1 Mg1 154.7(6) . . ? N1 Na1 Mg1 40.19(12) . . ? N2 Na1 Mg1 152.4(4) . . ? C14 Na1 Mg1 151.8(3) . . ? C58 Na1 Mg1 43.62(12) . . ? C14A Na1 Mg1 162.0(5) . . ? N2A Na1 Na2 37.0(6) . . ? N1 Na1 Na2 158.95(14) . . ? N2 Na1 Na2 32.6(3) . . ? C14 Na1 Na2 53.1(4) . . ? C58 Na1 Na2 76.44(12) . . ? C14A Na1 Na2 53.5(6) . . ? Mg1 Na1 Na2 119.82(8) . . ? N2 Na2 N3 154.2(4) . . ? N2A Na2 N3 162.7(5) . . ? N2 Na2 C55 123.5(4) . . ? N2A Na2 C55 114.3(5) . . ? N3 Na2 C55 82.33(16) . . ? N2 Na2 C56 108.1(4) . . ? N2A Na2 C56 102.0(5) . . ? N3 Na2 C56 95.06(16) . . ? C55 Na2 C56 27.28(14) . . ? N2 Na2 C14 22.3(4) . . ? N3 Na2 C14 144.7(4) . . ? C55 Na2 C14 121.9(3) . . ? C56 Na2 C14 98.8(3) . . ? N2 Na2 Mg2 166.6(4) . . ? N2A Na2 Mg2 157.0(5) . . ? N3 Na2 Mg2 39.24(12) . . ? C55 Na2 Mg2 43.10(11) . . ? C56 Na2 Mg2 59.74(11) . . ? C14 Na2 Mg2 154.5(3) . . ? N2 Na2 Na1 39.6(4) . . ? N2A Na2 Na1 32.1(5) . . ? N3 Na2 Na1 165.02(14) . . ? C55 Na2 Na1 84.22(12) . . ? C56 Na2 Na1 69.97(11) . . ? C14 Na2 Na1 42.6(4) . . ? Mg2 Na2 Na1 127.04(8) . . ? N5 Na3 N4 166.38(18) . . ? N5 Na3 C55 109.45(16) . . ? N4 Na3 C55 83.49(16) . . ? N5 Na3 C37A 29.4(3) . . ? N4 Na3 C37A 145.7(3) . . ? C55 Na3 C37A 121.1(4) . . ? N5 Na3 Mg2 153.05(14) . . ? N4 Na3 Mg2 40.08(12) . . ? C55 Na3 Mg2 43.60(11) . . ? C37A Na3 Mg2 152.3(3) . . ? N5 Na3 Na4 33.53(11) . . ? N4 Na3 Na4 157.49(14) . . ? C55 Na3 Na4 76.41(12) . . ? C37A Na3 Na4 56.4(3) . . ? Mg2 Na3 Na4 119.79(8) . . ? N5 Na4 N6 156.68(19) . . ? N5 Na4 C58 119.89(17) . . ? N6 Na4 C58 82.57(16) . . ? N5 Na4 C59 101.27(16) . . ? N6 Na4 C59 101.93(16) . . ? C58 Na4 C59 28.40(14) . . ? N5 Na4 Mg1 163.08(14) . . ? N6 Na4 Mg1 39.66(12) . . ? C58 Na4 Mg1 43.21(11) . . ? C59 Na4 Mg1 63.59(11) . . ? N5 Na4 Na3 36.76(12) . . ? N6 Na4 Na3 161.48(13) . . ? C58 Na4 Na3 83.52(12) . . ? C59 Na4 Na3 70.16(11) . . ? Mg1 Na4 Na3 126.41(8) . . ? C5 N1 C1 115.6(5) . . ? C5 N1 Mg1 113.8(4) . . ? C1 N1 Mg1 123.4(4) . . ? C5 N1 Na1 105.2(4) . . ? C1 N1 Na1 105.0(3) . . ? Mg1 N1 Na1 86.89(17) . . ? C19 N3 C23 114.2(5) . . ? C19 N3 Mg2 119.6(4) . . ? C23 N3 Mg2 120.2(4) . . ? C19 N3 Na2 104.4(4) . . ? C23 N3 Na2 101.9(3) . . ? Mg2 N3 Na2 88.55(17) . . ? C32 N4 C28 115.0(5) . . ? C32 N4 Mg2 120.0(4) . . ? C28 N4 Mg2 118.3(4) . . ? C32 N4 Na3 103.4(3) . . ? C28 N4 Na3 106.0(3) . . ? Mg2 N4 Na3 86.82(17) . . ? C41 N5 C37 114.4(5) . . ? C41 N5 C37A 111.0(8) . . ? C41 N5 Na4 122.0(4) . . ? C37 N5 Na4 113.8(4) . . ? C37A N5 Na4 122.9(7) . . ? C41 N5 Na3 79.5(3) . . ? C37 N5 Na3 112.0(4) . . ? C37A N5 Na3 98.7(7) . . ? Na4 N5 Na3 109.71(19) . . ? C46 N6 C50 114.4(5) . . ? C46 N6 Mg1 117.4(4) . . ? C50 N6 Mg1 122.5(4) . . ? C46 N6 Na4 105.7(3) . . ? C50 N6 Na4 100.6(3) . . ? Mg1 N6 Na4 88.14(16) . . ? N1 C1 C6 107.7(5) . . ? N1 C1 C2 111.7(5) . . ? C6 C1 C2 108.0(6) . . ? N1 C1 C7 114.3(6) . . ? C6 C1 C7 106.1(6) . . ? C2 C1 C7 108.7(5) . . ? C3 C2 C1 113.2(6) . . ? C3 C2 H2A 108.9 . . ? C1 C2 H2A 108.9 . . ? C3 C2 H2B 108.9 . . ? C1 C2 H2B 108.9 . . ? H2A C2 H2B 107.7 . . ? C4 C3 C2 109.9(6) . . ? C4 C3 H3A 109.7 . . ? C2 C3 H3A 109.7 . . ? C4 C3 H3B 109.7 . . ? C2 C3 H3B 109.7 . . ? H3A C3 H3B 108.2 . . ? C3 C4 C5 112.8(6) . . ? C3 C4 H4A 109.0 . . ? C5 C4 H4A 109.0 . . ? C3 C4 H4B 109.0 . . ? C5 C4 H4B 109.0 . . ? H4A C4 H4B 107.8 . . ? N1 C5 C8 107.4(5) . . ? N1 C5 C4 111.7(5) . . ? C8 C5 C4 109.1(6) . . ? N1 C5 C9 114.0(6) . . ? C8 C5 C9 105.6(6) . . ? C4 C5 C9 108.8(5) . . ? C1 C6 H6A 109.5 . . ? C1 C6 H6B 109.5 . . ? H6A C6 H6B 109.5 . . ? C1 C6 H6C 109.5 . . ? H6A C6 H6C 109.5 . . ? H6B C6 H6C 109.5 . . ? C1 C7 H7A 109.5 . . ? C1 C7 H7B 109.5 . . ? H7A C7 H7B 109.5 . . ? C1 C7 H7C 109.5 . . ? H7A C7 H7C 109.5 . . ? H7B C7 H7C 109.5 . . ? C5 C8 H8A 109.5 . . ? C5 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C5 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C5 C9 H9A 109.5 . . ? C5 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C5 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C14 N2 C10 113.1(13) . . ? C14 N2 Na2 120.3(11) . . ? C10 N2 Na2 121.0(10) . . ? C14 N2 Na1 76.6(10) . . ? C10 N2 Na1 107.0(8) . . ? Na2 N2 Na1 107.8(6) . . ? N2 C10 C15 107.5(14) . . ? N2 C10 C11 111.7(13) . . ? C15 C10 C11 112.7(15) . . ? N2 C10 C16 107.3(12) . . ? C15 C10 C16 113.8(12) . . ? C11 C10 C16 103.7(15) . . ? C10 C11 C12 115.4(14) . . ? C10 C11 H11A 108.4 . . ? C12 C11 H11A 108.4 . . ? C10 C11 H11B 108.4 . . ? C12 C11 H11B 108.4 . . ? H11A C11 H11B 107.5 . . ? C13 C12 C11 105.4(15) . . ? C13 C12 H12A 110.7 . . ? C11 C12 H12A 110.7 . . ? C13 C12 H12B 110.7 . . ? C11 C12 H12B 110.7 . . ? H12A C12 H12B 108.8 . . ? C14 C13 C12 120.7(18) . . ? C14 C13 H13 119.6 . . ? C12 C13 H13 119.6 . . ? C13 C14 N2 130.0(15) . . ? C13 C14 C17 115.5(14) . . ? N2 C14 C17 113.8(15) . . ? C13 C14 Na1 109(2) . . ? N2 C14 Na1 73.1(9) . . ? C17 C14 Na1 96.1(12) . . ? C13 C14 Na2 159.4(18) . . ? N2 C14 Na2 37.4(8) . . ? C17 C14 Na2 77.3(11) . . ? Na1 C14 Na2 84.2(5) . . ? C10 C15 H15A 109.5 . . ? C10 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C10 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C10 C16 H16A 109.5 . . ? C10 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C10 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C14 C17 H17A 109.5 . . ? C14 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C14 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? N3 C19 C24 106.3(5) . . ? N3 C19 C20 112.3(5) . . ? C24 C19 C20 109.3(7) . . ? N3 C19 C25 113.9(6) . . ? C24 C19 C25 105.8(6) . . ? C20 C19 C25 109.0(5) . . ? C21 C20 C19 112.0(6) . . ? C21 C20 H20A 109.2 . . ? C19 C20 H20A 109.2 . . ? C21 C20 H20B 109.2 . . ? C19 C20 H20B 109.2 . . ? H20A C20 H20B 107.9 . . ? C22 C21 C20 110.6(6) . . ? C22 C21 H21A 109.5 . . ? C20 C21 H21A 109.5 . . ? C22 C21 H21B 109.5 . . ? C20 C21 H21B 109.5 . . ? H21A C21 H21B 108.1 . . ? C21 C22 C23 113.5(6) . . ? C21 C22 H22A 108.9 . . ? C23 C22 H22A 108.9 . . ? C21 C22 H22B 108.9 . . ? C23 C22 H22B 108.9 . . ? H22A C22 H22B 107.7 . . ? N3 C23 C22 112.2(5) . . ? N3 C23 C26 107.9(5) . . ? C22 C23 C26 108.2(5) . . ? N3 C23 C27 115.7(5) . . ? C22 C23 C27 107.8(5) . . ? C26 C23 C27 104.5(6) . . ? C19 C24 H24A 109.5 . . ? C19 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C19 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C19 C25 H25A 109.5 . . ? C19 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C19 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C23 C26 H26A 109.5 . . ? C23 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C23 C26 H26C 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C23 C27 H27A 109.5 . . ? C23 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C23 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? N4 C28 C33 107.3(5) . . ? N4 C28 C29 111.8(5) . . ? C33 C28 C29 107.5(6) . . ? N4 C28 C34 112.9(5) . . ? C33 C28 C34 108.2(6) . . ? C29 C28 C34 109.0(5) . . ? C30 C29 C28 113.0(6) . . ? C30 C29 H29A 109.0 . . ? C28 C29 H29A 109.0 . . ? C30 C29 H29B 109.0 . . ? C28 C29 H29B 109.0 . . ? H29A C29 H29B 107.8 . . ? C29 C30 C31 110.6(6) . . ? C29 C30 H30A 109.5 . . ? C31 C30 H30A 109.5 . . ? C29 C30 H30B 109.5 . . ? C31 C30 H30B 109.5 . . ? H30A C30 H30B 108.1 . . ? C30 C31 C32 112.8(6) . . ? C30 C31 H31A 109.0 . . ? C32 C31 H31A 109.0 . . ? C30 C31 H31B 109.0 . . ? C32 C31 H31B 109.0 . . ? H31A C31 H31B 107.8 . . ? N4 C32 C31 111.5(6) . . ? N4 C32 C35 107.6(5) . . ? C31 C32 C35 107.9(6) . . ? N4 C32 C36 114.6(6) . . ? C31 C32 C36 109.5(5) . . ? C35 C32 C36 105.4(6) . . ? C28 C33 H33A 109.5 . . ? C28 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C28 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? C28 C34 H34A 109.5 . . ? C28 C34 H34B 109.5 . . ? H34A C34 H34B 109.5 . . ? C28 C34 H34C 109.5 . . ? H34A C34 H34C 109.5 . . ? H34B C34 H34C 109.5 . . ? C32 C35 H35A 109.5 . . ? C32 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C32 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C32 C36 H36A 109.5 . . ? C32 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C32 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C38A C39 C40 106.3(8) . . ? C40 C39 C38 109.4(5) . . ? C40 C39 H39A 109.8 . . ? C38 C39 H39A 109.8 . . ? C40 C39 H39B 109.8 . . ? C38 C39 H39B 109.8 . . ? H39A C39 H39B 108.2 . . ? C41 C40 C39 120.4(6) . . ? C41 C40 H40 119.8 . . ? C39 C40 H40 119.8 . . ? N5 C41 C40 126.8(5) . . ? N5 C41 C44 114.8(5) . . ? C40 C41 C44 118.3(5) . . ? N5 C37 C43 110.6(7) . . ? N5 C37 C38 109.8(7) . . ? C43 C37 C38 111.0(7) . . ? N5 C37 C42 107.2(7) . . ? C43 C37 C42 108.4(8) . . ? C38 C37 C42 109.7(7) . . ? C37 C38 C39 109.6(6) . . ? C37 C38 H38A 109.8 . . ? C39 C38 H38A 109.8 . . ? C37 C38 H38B 109.8 . . ? C39 C38 H38B 109.8 . . ? H38A C38 H38B 108.2 . . ? C37 C42 H42A 109.5 . . ? C37 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C37 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C37 C43 H43A 109.5 . . ? C37 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C37 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C41 C44 H44A 109.5 . . ? C41 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C41 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? N6 C46 C47 113.2(5) . . ? N6 C46 C51 106.4(5) . . ? C47 C46 C51 108.0(6) . . ? N6 C46 C52 113.2(5) . . ? C47 C46 C52 109.8(5) . . ? C51 C46 C52 105.9(5) . . ? C48 C47 C46 113.1(6) . . ? C48 C47 H47A 109.0 . . ? C46 C47 H47A 109.0 . . ? C48 C47 H47B 109.0 . . ? C46 C47 H47B 109.0 . . ? H47A C47 H47B 107.8 . . ? C47 C48 C49 109.3(6) . . ? C47 C48 H48A 109.8 . . ? C49 C48 H48A 109.8 . . ? C47 C48 H48B 109.8 . . ? C49 C48 H48B 109.8 . . ? H48A C48 H48B 108.3 . . ? C48 C49 C50 113.9(6) . . ? C48 C49 H49A 108.8 . . ? C50 C49 H49A 108.8 . . ? C48 C49 H49B 108.8 . . ? C50 C49 H49B 108.8 . . ? H49A C49 H49B 107.7 . . ? N6 C50 C53 109.0(5) . . ? N6 C50 C49 111.0(5) . . ? C53 C50 C49 108.0(6) . . ? N6 C50 C54 115.8(5) . . ? C53 C50 C54 104.9(5) . . ? C49 C50 C54 107.8(5) . . ? C46 C51 H51A 109.5 . . ? C46 C51 H51B 109.5 . . ? H51A C51 H51B 109.5 . . ? C46 C51 H51C 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? C46 C52 H52A 109.5 . . ? C46 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? C46 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? C50 C53 H53A 109.5 . . ? C50 C53 H53B 109.5 . . ? H53A C53 H53B 109.5 . . ? C50 C53 H53C 109.5 . . ? H53A C53 H53C 109.5 . . ? H53B C53 H53C 109.5 . . ? C50 C54 H54A 109.5 . . ? C50 C54 H54B 109.5 . . ? H54A C54 H54B 109.5 . . ? C50 C54 H54C 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? C56 C55 C60 113.3(5) . . ? C56 C55 Mg2 117.3(3) . . ? C60 C55 Mg2 129.2(3) . . ? C56 C55 Na2 90.1(3) . . ? C60 C55 Na2 95.3(3) . . ? Mg2 C55 Na2 81.46(17) . . ? C56 C55 Na3 101.4(3) . . ? C60 C55 Na3 94.4(3) . . ? Mg2 C55 Na3 79.46(17) . . ? Na2 C55 Na3 160.7(2) . . ? C55 C56 C57 125.1(5) . . ? C55 C56 Na2 62.7(3) . . ? C57 C56 Na2 109.7(3) . . ? C55 C56 H56 117.4 . . ? C57 C56 H56 117.4 . . ? Na2 C56 H56 97.7 . . ? C58 C57 C56 123.6(5) . . ? C58 C57 H57 118.2 . . ? C56 C57 H57 118.2 . . ? C57 C58 C59 114.4(5) . . ? C57 C58 Mg1 119.3(3) . . ? C59 C58 Mg1 126.2(4) . . ? C57 C58 Na1 97.1(4) . . ? C59 C58 Na1 97.7(3) . . ? Mg1 C58 Na1 79.90(18) . . ? C57 C58 Na4 98.3(3) . . ? C59 C58 Na4 88.4(3) . . ? Mg1 C58 Na4 80.62(17) . . ? Na1 C58 Na4 159.4(2) . . ? C64 C59 C58 121.0(5) . . ? C64 C59 C60 116.9(5) . . ? C58 C59 C60 122.1(4) . . ? C64 C59 Na4 97.6(4) . . ? C58 C59 Na4 63.2(3) . . ? C60 C59 Na4 108.7(3) . . ? C61 C60 C55 121.1(4) . . ? C61 C60 C59 117.4(4) . . ? C55 C60 C59 121.5(4) . . ? C62 C61 C60 122.6(5) . . ? C62 C61 H61 118.7 . . ? C60 C61 H61 118.7 . . ? C61 C62 C63 119.7(5) . . ? C61 C62 H62 120.2 . . ? C63 C62 H62 120.2 . . ? C64 C63 C62 120.1(5) . . ? C64 C63 H63 120.0 . . ? C62 C63 H63 120.0 . . ? C63 C64 C59 123.2(5) . . ? C63 C64 H64 118.4 . . ? C59 C64 H64 118.4 . . ? C38A C37A N5 112.8(13) . . ? C38A C37A C43A 105.1(14) . . ? N5 C37A C43A 105.6(13) . . ? C38A C37A C42A 107.6(15) . . ? N5 C37A C42A 117.5(14) . . ? C43A C37A C42A 107.4(16) . . ? C38A C37A Na3 122.4(11) . . ? N5 C37A Na3 51.9(6) . . ? C43A C37A Na3 131.9(12) . . ? C42A C37A Na3 66.5(9) . . ? C39 C38A C37A 103.3(11) . . ? C39 C38A H38C 111.1 . . ? C37A C38A H38C 111.1 . . ? C39 C38A H38D 111.1 . . ? C37A C38A H38D 111.1 . . ? H38C C38A H38D 109.1 . . ? C37A C42A H42D 109.5 . . ? C37A C42A H42E 109.5 . . ? H42D C42A H42E 109.5 . . ? C37A C42A H42F 109.5 . . ? H42D C42A H42F 109.5 . . ? H42E C42A H42F 109.5 . . ? C37A C43A H43D 109.5 . . ? C37A C43A H43E 109.5 . . ? H43D C43A H43E 109.5 . . ? C37A C43A H43F 109.5 . . ? H43D C43A H43F 109.5 . . ? H43E C43A H43F 109.5 . . ? C14A N2A C10A 109.9(18) . . ? C14A N2A Na1 100.4(17) . . ? C10A N2A Na1 119.1(12) . . ? C14A N2A Na2 105.8(16) . . ? C10A N2A Na2 109.7(14) . . ? Na1 N2A Na2 110.9(10) . . ? N2A C10A C15A 106.0(19) . . ? N2A C10A C11A 109.0(19) . . ? C15A C10A C11A 114(2) . . ? N2A C10A C16A 115.7(17) . . ? C15A C10A C16A 107.0(18) . . ? C11A C10A C16A 105(2) . . ? C10A C11A C12A 106.1(19) . . ? C10A C11A H11C 110.5 . . ? C12A C11A H11C 110.5 . . ? C10A C11A H11D 110.5 . . ? C12A C11A H11D 110.5 . . ? H11C C11A H11D 108.7 . . ? C13A C12A C11A 120(2) . . ? C13A C12A H12C 107.4 . . ? C11A C12A H12C 107.4 . . ? C13A C12A H12D 107.4 . . ? C11A C12A H12D 107.4 . . ? H12C C12A H12D 106.9 . . ? C14A C13A C12A 106(2) . . ? C14A C13A H13A 126.9 . . ? C12A C13A H13A 126.9 . . ? C13A C14A N2A 127(3) . . ? C13A C14A C17A 103(2) . . ? N2A C14A C17A 114(2) . . ? C13A C14A Na1 99(3) . . ? N2A C14A Na1 50.8(13) . . ? C17A C14A Na1 85(2) . . ? C10A C15A H15D 109.5 . . ? C10A C15A H15E 109.5 . . ? H15D C15A H15E 109.5 . . ? C10A C15A H15F 109.5 . . ? H15D C15A H15F 109.5 . . ? H15E C15A H15F 109.5 . . ? C10A C16A H16D 109.5 . . ? C10A C16A H16E 109.5 . . ? H16D C16A H16E 109.5 . . ? C10A C16A H16F 109.5 . . ? H16D C16A H16F 109.5 . . ? H16E C16A H16F 109.5 . . ? C14A C17A H17D 109.5 . . ? C14A C17A H17E 109.5 . . ? H17D C17A H17E 109.5 . . ? C14A C17A H17F 109.5 . . ? H17D C17A H17F 109.5 . . ? H17E C17A H17F 109.5 . . ? 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 C5 N1 C1 C6 167.0(5) . . . . ? Mg1 N1 C1 C6 -44.6(6) . . . . ? Na1 N1 C1 C6 51.7(6) . . . . ? C5 N1 C1 C2 48.6(7) . . . . ? Mg1 N1 C1 C2 -163.1(4) . . . . ? Na1 N1 C1 C2 -66.8(5) . . . . ? C5 N1 C1 C7 -75.4(7) . . . . ? Mg1 N1 C1 C7 73.0(7) . . . . ? Na1 N1 C1 C7 169.3(5) . . . . ? N1 C1 C2 C3 -51.7(7) . . . . ? C6 C1 C2 C3 -169.9(6) . . . . ? C7 C1 C2 C3 75.4(8) . . . . ? C1 C2 C3 C4 55.2(7) . . . . ? C2 C3 C4 C5 -54.6(7) . . . . ? C1 N1 C5 C8 -167.8(5) . . . . ? Mg1 N1 C5 C8 40.9(6) . . . . ? Na1 N1 C5 C8 -52.5(6) . . . . ? C1 N1 C5 C4 -48.2(7) . . . . ? Mg1 N1 C5 C4 160.4(5) . . . . ? Na1 N1 C5 C4 67.1(6) . . . . ? C1 N1 C5 C9 75.7(7) . . . . ? Mg1 N1 C5 C9 -75.7(6) . . . . ? Na1 N1 C5 C9 -169.0(5) . . . . ? C3 C4 C5 N1 51.4(7) . . . . ? C3 C4 C5 C8 170.0(6) . . . . ? C3 C4 C5 C9 -75.3(8) . . . . ? C14 N2 C10 C15 -161.8(14) . . . . ? Na2 N2 C10 C15 44.5(15) . . . . ? Na1 N2 C10 C15 -79.4(13) . . . . ? C14 N2 C10 C11 -37.7(18) . . . . ? Na2 N2 C10 C11 168.6(12) . . . . ? Na1 N2 C10 C11 44.7(15) . . . . ? C14 N2 C10 C16 75.4(16) . . . . ? Na2 N2 C10 C16 -78.4(13) . . . . ? Na1 N2 C10 C16 157.8(10) . . . . ? N2 C10 C11 C12 58(2) . . . . ? C15 C10 C11 C12 179.7(18) . . . . ? C16 C10 C11 C12 -57(2) . . . . ? C10 C11 C12 C13 -40(3) . . . . ? C11 C12 C13 C14 5(4) . . . . ? C12 C13 C14 N2 15(5) . . . . ? C12 C13 C14 C17 -176(3) . . . . ? C12 C13 C14 Na1 -69(3) . . . . ? C12 C13 C14 Na2 59(7) . . . . ? C10 N2 C14 C13 2(3) . . . . ? Na2 N2 C14 C13 156(3) . . . . ? Na1 N2 C14 C13 -101(3) . . . . ? C10 N2 C14 C17 -167.7(16) . . . . ? Na2 N2 C14 C17 -14(2) . . . . ? Na1 N2 C14 C17 89.3(16) . . . . ? C10 N2 C14 Na1 103.0(10) . . . . ? Na2 N2 C14 Na1 -103.0(10) . . . . ? C10 N2 C14 Na2 -154.0(16) . . . . ? Na1 N2 C14 Na2 103.0(10) . . . . ? C23 N3 C19 C24 170.3(6) . . . . ? Mg2 N3 C19 C24 -36.8(7) . . . . ? Na2 N3 C19 C24 59.9(6) . . . . ? C23 N3 C19 C20 50.9(7) . . . . ? Mg2 N3 C19 C20 -156.2(4) . . . . ? Na2 N3 C19 C20 -59.5(6) . . . . ? C23 N3 C19 C25 -73.7(7) . . . . ? Mg2 N3 C19 C25 79.3(6) . . . . ? Na2 N3 C19 C25 175.9(5) . . . . ? N3 C19 C20 C21 -53.2(7) . . . . ? C24 C19 C20 C21 -170.9(6) . . . . ? C25 C19 C20 C21 74.0(7) . . . . ? C19 C20 C21 C22 53.9(8) . . . . ? C20 C21 C22 C23 -53.0(8) . . . . ? C19 N3 C23 C22 -49.1(7) . . . . ? Mg2 N3 C23 C22 158.2(4) . . . . ? Na2 N3 C23 C22 62.9(5) . . . . ? C19 N3 C23 C26 -168.2(5) . . . . ? Mg2 N3 C23 C26 39.1(6) . . . . ? Na2 N3 C23 C26 -56.2(5) . . . . ? C19 N3 C23 C27 75.2(7) . . . . ? Mg2 N3 C23 C27 -77.5(6) . . . . ? Na2 N3 C23 C27 -172.9(5) . . . . ? C21 C22 C23 N3 50.3(7) . . . . ? C21 C22 C23 C26 169.3(5) . . . . ? C21 C22 C23 C27 -78.2(7) . . . . ? C32 N4 C28 C33 167.3(5) . . . . ? Mg2 N4 C28 C33 -41.3(6) . . . . ? Na3 N4 C28 C33 53.8(5) . . . . ? C32 N4 C28 C29 49.7(7) . . . . ? Mg2 N4 C28 C29 -158.9(4) . . . . ? Na3 N4 C28 C29 -63.9(6) . . . . ? C32 N4 C28 C34 -73.6(7) . . . . ? Mg2 N4 C28 C34 77.8(6) . . . . ? Na3 N4 C28 C34 172.8(5) . . . . ? N4 C28 C29 C30 -51.7(7) . . . . ? C33 C28 C29 C30 -169.2(5) . . . . ? C34 C28 C29 C30 73.8(7) . . . . ? C28 C29 C30 C31 54.4(7) . . . . ? C29 C30 C31 C32 -54.2(7) . . . . ? C28 N4 C32 C31 -49.5(7) . . . . ? Mg2 N4 C32 C31 159.7(4) . . . . ? Na3 N4 C32 C31 65.5(5) . . . . ? C28 N4 C32 C35 -167.6(5) . . . . ? Mg2 N4 C32 C35 41.5(6) . . . . ? Na3 N4 C32 C35 -52.6(6) . . . . ? C28 N4 C32 C36 75.6(7) . . . . ? Mg2 N4 C32 C36 -75.3(6) . . . . ? Na3 N4 C32 C36 -169.4(5) . . . . ? C30 C31 C32 N4 51.7(7) . . . . ? C30 C31 C32 C35 169.7(6) . . . . ? C30 C31 C32 C36 -76.1(7) . . . . ? C38A C39 C40 C41 -34.6(10) . . . . ? C38 C39 C40 C41 16.8(8) . . . . ? C37 N5 C41 C40 16.9(8) . . . . ? C37A N5 C41 C40 2.7(10) . . . . ? Na4 N5 C41 C40 160.5(4) . . . . ? Na3 N5 C41 C40 -92.7(5) . . . . ? C37 N5 C41 C44 -164.6(5) . . . . ? C37A N5 C41 C44 -178.8(8) . . . . ? Na4 N5 C41 C44 -21.0(6) . . . . ? Na3 N5 C41 C44 85.8(4) . . . . ? C39 C40 C41 N5 -1.4(9) . . . . ? C39 C40 C41 C44 -179.8(5) . . . . ? C41 N5 C37 C43 75.9(7) . . . . ? C37A N5 C37 C43 154(4) . . . . ? Na4 N5 C37 C43 -70.7(7) . . . . ? Na3 N5 C37 C43 164.1(5) . . . . ? C41 N5 C37 C38 -46.9(8) . . . . ? C37A N5 C37 C38 31(4) . . . . ? Na4 N5 C37 C38 166.5(5) . . . . ? Na3 N5 C37 C38 41.3(7) . . . . ? C41 N5 C37 C42 -166.1(6) . . . . ? C37A N5 C37 C42 -88(4) . . . . ? Na4 N5 C37 C42 47.3(7) . . . . ? Na3 N5 C37 C42 -77.9(6) . . . . ? N5 C37 C38 C39 62.4(8) . . . . ? C43 C37 C38 C39 -60.2(10) . . . . ? C42 C37 C38 C39 180.0(7) . . . . ? C38A C39 C38 C37 49.2(10) . . . . ? C40 C39 C38 C37 -45.8(8) . . . . ? C50 N6 C46 C47 -49.9(7) . . . . ? Mg1 N6 C46 C47 155.9(5) . . . . ? Na4 N6 C46 C47 59.7(6) . . . . ? C50 N6 C46 C51 -168.4(5) . . . . ? Mg1 N6 C46 C51 37.5(6) . . . . ? Na4 N6 C46 C51 -58.7(6) . . . . ? C50 N6 C46 C52 75.8(7) . . . . ? Mg1 N6 C46 C52 -78.3(6) . . . . ? Na4 N6 C46 C52 -174.5(4) . . . . ? N6 C46 C47 C48 52.7(7) . . . . ? C51 C46 C47 C48 170.2(5) . . . . ? C52 C46 C47 C48 -74.8(7) . . . . ? C46 C47 C48 C49 -53.8(7) . . . . ? C47 C48 C49 C50 53.8(8) . . . . ? C46 N6 C50 C53 167.2(5) . . . . ? Mg1 N6 C50 C53 -40.1(6) . . . . ? Na4 N6 C50 C53 54.5(5) . . . . ? C46 N6 C50 C49 48.4(6) . . . . ? Mg1 N6 C50 C49 -158.9(4) . . . . ? Na4 N6 C50 C49 -64.3(5) . . . . ? C46 N6 C50 C54 -74.9(7) . . . . ? Mg1 N6 C50 C54 77.8(6) . . . . ? Na4 N6 C50 C54 172.4(5) . . . . ? C48 C49 C50 N6 -51.4(7) . . . . ? C48 C49 C50 C53 -170.8(6) . . . . ? C48 C49 C50 C54 76.4(7) . . . . ? C60 C55 C56 C57 -0.1(7) . . . . ? Mg2 C55 C56 C57 176.1(4) . . . . ? Na2 C55 C56 C57 95.7(5) . . . . ? Na3 C55 C56 C57 -100.0(5) . . . . ? C60 C55 C56 Na2 -95.8(4) . . . . ? Mg2 C55 C56 Na2 80.4(3) . . . . ? Na3 C55 C56 Na2 164.3(3) . . . . ? C55 C56 C57 C58 0.1(8) . . . . ? Na2 C56 C57 C58 69.9(6) . . . . ? C56 C57 C58 C59 -1.1(8) . . . . ? C56 C57 C58 Mg1 174.8(4) . . . . ? C56 C57 C58 Na1 -102.9(5) . . . . ? C56 C57 C58 Na4 90.9(5) . . . . ? C57 C58 C59 C64 -179.1(5) . . . . ? Mg1 C58 C59 C64 5.4(8) . . . . ? Na1 C58 C59 C64 -77.7(6) . . . . ? Na4 C58 C59 C64 82.5(5) . . . . ? C57 C58 C59 C60 2.2(8) . . . . ? Mg1 C58 C59 C60 -173.4(4) . . . . ? Na1 C58 C59 C60 103.6(5) . . . . ? Na4 C58 C59 C60 -96.2(5) . . . . ? C57 C58 C59 Na4 98.4(5) . . . . ? Mg1 C58 C59 Na4 -77.2(4) . . . . ? Na1 C58 C59 Na4 -160.2(2) . . . . ? C56 C55 C60 C61 -178.3(5) . . . . ? Mg2 C55 C60 C61 6.1(7) . . . . ? Na2 C55 C60 C61 89.3(5) . . . . ? Na3 C55 C60 C61 -73.9(5) . . . . ? C56 C55 C60 C59 1.2(7) . . . . ? Mg2 C55 C60 C59 -174.4(4) . . . . ? Na2 C55 C60 C59 -91.2(5) . . . . ? Na3 C55 C60 C59 105.6(5) . . . . ? C64 C59 C60 C61 -1.6(8) . . . . ? C58 C59 C60 C61 177.1(5) . . . . ? Na4 C59 C60 C61 107.6(4) . . . . ? C64 C59 C60 C55 178.9(5) . . . . ? C58 C59 C60 C55 -2.4(8) . . . . ? Na4 C59 C60 C55 -71.9(5) . . . . ? C55 C60 C61 C62 -178.7(5) . . . . ? C59 C60 C61 C62 1.8(8) . . . . ? C60 C61 C62 C63 -0.4(10) . . . . ? C61 C62 C63 C64 -1.1(11) . . . . ? C62 C63 C64 C59 1.2(11) . . . . ? C58 C59 C64 C63 -178.6(6) . . . . ? C60 C59 C64 C63 0.2(10) . . . . ? Na4 C59 C64 C63 -115.3(6) . . . . ? C41 N5 C37A C38A 32.1(14) . . . . ? C37 N5 C37A C38A -75(4) . . . . ? Na4 N5 C37A C38A -125.4(10) . . . . ? Na3 N5 C37A C38A 114.2(11) . . . . ? C41 N5 C37A C43A 146.4(11) . . . . ? C37 N5 C37A C43A 39(3) . . . . ? Na4 N5 C37A C43A -11.2(16) . . . . ? Na3 N5 C37A C43A -131.5(12) . . . . ? C41 N5 C37A C42A -94.0(14) . . . . ? C37 N5 C37A C42A 159(5) . . . . ? Na4 N5 C37A C42A 108.5(14) . . . . ? Na3 N5 C37A C42A -11.9(15) . . . . ? C41 N5 C37A Na3 -82.1(4) . . . . ? C37 N5 C37A Na3 171(4) . . . . ? Na4 N5 C37A Na3 120.4(6) . . . . ? C40 C39 C38A C37A 63.5(13) . . . . ? C38 C39 C38A C37A -38.3(10) . . . . ? N5 C37A C38A C39 -66.4(15) . . . . ? C43A C37A C38A C39 179.1(13) . . . . ? C42A C37A C38A C39 64.9(17) . . . . ? Na3 C37A C38A C39 -8.1(17) . . . . ? C14A N2A C10A C15A 177(2) . . . . ? Na1 N2A C10A C15A -68(2) . . . . ? Na2 N2A C10A C15A 61.1(19) . . . . ? C14A N2A C10A C11A -60(3) . . . . ? Na1 N2A C10A C11A 55(2) . . . . ? Na2 N2A C10A C11A -175.8(17) . . . . ? C14A N2A C10A C16A 59(3) . . . . ? Na1 N2A C10A C16A 173.5(17) . . . . ? Na2 N2A C10A C16A -57(2) . . . . ? N2A C10A C11A C12A 55(3) . . . . ? C15A C10A C11A C12A 173(3) . . . . ? C16A C10A C11A C12A -70(3) . . . . ? C10A C11A C12A C13A -45(4) . . . . ? C11A C12A C13A C14A 35(5) . . . . ? C12A C13A C14A N2A -42(5) . . . . ? C12A C13A C14A C17A -176(4) . . . . ? C12A C13A C14A Na1 -89(4) . . . . ? C10A N2A C14A C13A 58(4) . . . . ? Na1 N2A C14A C13A -69(4) . . . . ? Na2 N2A C14A C13A 176(3) . . . . ? C10A N2A C14A C17A -173(3) . . . . ? Na1 N2A C14A C17A 61(3) . . . . ? Na2 N2A C14A C17A -55(3) . . . . ? C10A N2A C14A Na1 126.3(18) . . . . ? Na2 N2A C14A Na1 -115.4(14) . . . . ? _refine_diff_density_max 0.370 _refine_diff_density_min -0.231 _refine_diff_density_rms 0.041 #===END _database_code_depnum_ccdc_archive 'CCDC 964192'