# Electronic Supplementary Material (ESI) for Dalton Transactions # This journal is © The Royal Society of Chemistry 2014 data_1 _refine_special_details ; Positional disorder was identified for atom C3 and C5: the occupancies of the two components (C3-C3A and C5-C5A) were refined competitively, converging at a ratio of 0.77:0.23. Positional disorder was identified for atom C28 and C30: the occupancies of the two components (C28-C28A and C30-C30A) were refined competitively, converging at a ratio of 0.87:0.13. Restrains were applied on the bond lengths of the cyclohexyl fragments C27-C32 and C2-C7. Sensible anisotropic parameters could not be refined for atom C5A C28A and C30A, so these were refined isotropically. ; _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C54 H74 Mg N4 O, C6 D6' _chemical_formula_sum 'C60 H74 D6 Mg N4 O' _chemical_formula_weight 903.63 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' D D 0.0000 0.0000 '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' Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P21/n ' _symmetry_space_group_name_Hall '-P 2yn' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 12.3061(11) _cell_length_b 21.499(2) _cell_length_c 20.0063(18) _cell_angle_alpha 90.00 _cell_angle_beta 92.042(5) _cell_angle_gamma 90.00 _cell_volume 5289.8(8) _cell_formula_units_Z 4 _cell_measurement_temperature 90(2) _cell_measurement_reflns_used 5913 _cell_measurement_theta_min 2.13 _cell_measurement_theta_max 26.41 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_min 0.11 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_max 0.26 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.135 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1952 _exptl_absorpt_coefficient_mu 0.077 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.636 _exptl_absorpt_correction_T_max 0.746 _exptl_absorpt_process_details 'SADABS 2007/2' _exptl_special_details ; ? ; _diffrn_ambient_temperature 90(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART APEX CCD area detector' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 8.366 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 49343 _diffrn_reflns_av_R_equivalents 0.0671 _diffrn_reflns_av_sigmaI/netI 0.0629 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -24 _diffrn_reflns_limit_k_max 27 _diffrn_reflns_limit_l_min -25 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 2.04 _diffrn_reflns_theta_max 27.27 _reflns_number_total 11694 _reflns_number_gt 7556 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'Bruker SMART version 5.625 (Bruker, 2001)' _computing_cell_refinement 'Bruker SAINT version 6.36A (Bruker, 2002)' _computing_data_reduction 'Bruker SAINT; SHELXTL (Sheldrick, 2008)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics 'Olex2 v1.1.5 OlexSys Ltd. 2004 \^A-- 2011' _computing_publication_material ? _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^)+(0.0641P)^2^+1.9954P] 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 11694 _refine_ls_number_parameters 630 _refine_ls_number_restraints 24 _refine_ls_R_factor_all 0.1063 _refine_ls_R_factor_gt 0.0649 _refine_ls_wR_factor_ref 0.1622 _refine_ls_wR_factor_gt 0.1418 _refine_ls_goodness_of_fit_ref 1.024 _refine_ls_restrained_S_all 1.025 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Mg1 Mg 0.09471(6) 0.17780(3) 0.25327(4) 0.02796(18) Uani 1 1 d . . . O1 O 0.00882(13) 0.21649(7) 0.17185(8) 0.0333(4) Uani 1 1 d . . . N1 N 0.20110(15) 0.12468(8) 0.19425(9) 0.0293(4) Uani 1 1 d . . . N2 N 0.26011(15) 0.20163(9) 0.26003(9) 0.0331(4) Uani 1 1 d . . . N3 N -0.00263(15) 0.22264(9) 0.32599(9) 0.0301(4) Uani 1 1 d . . . N4 N 0.00228(15) 0.11980(9) 0.31301(9) 0.0308(4) Uani 1 1 d . . . C1 C 0.28646(18) 0.15753(10) 0.21602(11) 0.0296(5) Uani 1 1 d . A . C2 C 0.4007(2) 0.14529(12) 0.19212(11) 0.0408(6) Uani 1 1 d D . . H2A H 0.3885 0.1091 0.1614 0.049 Uiso 0.795(5) 1 calc PR A 1 H2B H 0.4357 0.1653 0.2326 0.049 Uiso 0.205(5) 1 calc PR A 2 C3 C 0.4814(2) 0.11945(15) 0.24245(14) 0.0388(9) Uani 0.795(5) 1 d PD A 1 H3A H 0.4479 0.0847 0.2668 0.047 Uiso 0.795(5) 1 calc PR A 1 H3B H 0.5023 0.1521 0.2753 0.047 Uiso 0.795(5) 1 calc PR A 1 C3A C 0.4602(3) 0.08564(19) 0.2039(5) 0.029(3) Uani 0.205(5) 1 d PD A 2 H3AA H 0.4422 0.0564 0.1669 0.035 Uiso 0.205(5) 1 calc PR A 2 H3AB H 0.4366 0.0666 0.2460 0.035 Uiso 0.205(5) 1 calc PR A 2 C4 C 0.58253(19) 0.09616(12) 0.20828(14) 0.0448(6) Uani 1 1 d D . . H4AA H 0.6367 0.0820 0.2427 0.054 Uiso 0.795(5) 1 calc PR A 1 H4AB H 0.5628 0.0600 0.1797 0.054 Uiso 0.795(5) 1 calc PR A 1 H4BC H 0.6015 0.1278 0.2427 0.054 Uiso 0.205(5) 1 calc PR A 2 H4BD H 0.6210 0.0570 0.2200 0.054 Uiso 0.205(5) 1 calc PR A 2 C5 C 0.6324(2) 0.14555(16) 0.16629(17) 0.0493(10) Uani 0.795(5) 1 d PD A 1 H5A H 0.6923 0.1269 0.1414 0.059 Uiso 0.795(5) 1 calc PR A 1 H5B H 0.6641 0.1780 0.1961 0.059 Uiso 0.795(5) 1 calc PR A 1 C5A C 0.6132(11) 0.1183(5) 0.1404(4) 0.052(4) Uiso 0.205(5) 1 d PD A 2 H5AA H 0.6923 0.1269 0.1412 0.063 Uiso 0.205(5) 1 calc PR A 2 H5AB H 0.5987 0.0845 0.1076 0.063 Uiso 0.205(5) 1 calc PR A 2 C6 C 0.5533(2) 0.17546(16) 0.11743(14) 0.0614(9) Uani 1 1 d D . . H6AA H 0.5397 0.1466 0.0795 0.074 Uiso 0.795(5) 1 calc PR A 1 H6AB H 0.5872 0.2135 0.0995 0.074 Uiso 0.795(5) 1 calc PR A 1 H6BC H 0.5414 0.1718 0.0684 0.074 Uiso 0.205(5) 1 calc PR A 2 H6BD H 0.6030 0.2111 0.1253 0.074 Uiso 0.205(5) 1 calc PR A 2 C7 C 0.4450(2) 0.19298(12) 0.14613(14) 0.0494(7) Uani 1 1 d D A . H7A H 0.4537 0.2327 0.1707 0.059 Uiso 1 1 calc R . . H7B H 0.3915 0.1999 0.1087 0.059 Uiso 1 1 calc R . . C8 C 0.20534(18) 0.07677(10) 0.14532(11) 0.0294(5) Uani 1 1 d . . . C9 C 0.21169(18) 0.01456(11) 0.16587(11) 0.0309(5) Uani 1 1 d . . . C10 C 0.20467(19) -0.03260(11) 0.11811(12) 0.0337(5) Uani 1 1 d . . . H10 H 0.2106 -0.0747 0.1323 0.040 Uiso 1 1 calc R . . C11 C 0.18925(19) -0.01981(11) 0.05014(12) 0.0342(5) Uani 1 1 d . . . C12 C 0.1852(2) 0.04210(11) 0.03080(12) 0.0353(5) Uani 1 1 d . . . H12 H 0.1760 0.0517 -0.0154 0.042 Uiso 1 1 calc R . . C13 C 0.19393(19) 0.09085(11) 0.07661(11) 0.0322(5) Uani 1 1 d . . . C14 C 0.2254(2) -0.00122(11) 0.23902(11) 0.0359(5) Uani 1 1 d . . . H14A H 0.1581 0.0084 0.2616 0.054 Uiso 1 1 calc R . . H14B H 0.2853 0.0233 0.2591 0.054 Uiso 1 1 calc R . . H14C H 0.2418 -0.0456 0.2440 0.054 Uiso 1 1 calc R . . C15 C 0.1774(2) -0.07125(12) -0.00099(13) 0.0464(7) Uani 1 1 d . . . H15A H 0.1180 -0.0611 -0.0331 0.070 Uiso 1 1 calc R . . H15B H 0.1611 -0.1104 0.0216 0.070 Uiso 1 1 calc R . . H15C H 0.2453 -0.0756 -0.0247 0.070 Uiso 1 1 calc R . . C16 C 0.1927(2) 0.15708(11) 0.05151(12) 0.0435(6) Uani 1 1 d . . . H16A H 0.2612 0.1660 0.0299 0.065 Uiso 1 1 calc R . . H16B H 0.1842 0.1856 0.0892 0.065 Uiso 1 1 calc R . . H16C H 0.1319 0.1626 0.0191 0.065 Uiso 1 1 calc R . . C17 C 0.33630(17) 0.24421(11) 0.28912(11) 0.0301(5) Uani 1 1 d . . . C18 C 0.39154(18) 0.23026(11) 0.35009(11) 0.0305(5) Uani 1 1 d . . . C19 C 0.46303(18) 0.27435(11) 0.37790(11) 0.0328(5) Uani 1 1 d . . . H19 H 0.5016 0.2647 0.4186 0.039 Uiso 1 1 calc R . . C20 C 0.47987(18) 0.33172(11) 0.34839(11) 0.0328(5) Uani 1 1 d . . . C21 C 0.42171(19) 0.34528(12) 0.28976(11) 0.0350(5) Uani 1 1 d . . . H21 H 0.4315 0.3846 0.2691 0.042 Uiso 1 1 calc R . . C22 C 0.34912(19) 0.30276(11) 0.26027(11) 0.0325(5) Uani 1 1 d . . . C23 C 0.3712(2) 0.17037(12) 0.38672(13) 0.0422(6) Uani 1 1 d . . . H23A H 0.2938 0.1672 0.3961 0.063 Uiso 1 1 calc R . . H23B H 0.4142 0.1699 0.4289 0.063 Uiso 1 1 calc R . . H23C H 0.3923 0.1351 0.3590 0.063 Uiso 1 1 calc R . . C24 C 0.5558(2) 0.37921(12) 0.38077(13) 0.0422(6) Uani 1 1 d . . . H24A H 0.5672 0.4134 0.3494 0.063 Uiso 1 1 calc R . . H24B H 0.6257 0.3595 0.3925 0.063 Uiso 1 1 calc R . . H24C H 0.5236 0.3955 0.4213 0.063 Uiso 1 1 calc R . . C25 C 0.2813(2) 0.32215(12) 0.19934(12) 0.0411(6) Uani 1 1 d . . . H25A H 0.2739 0.2870 0.1684 0.062 Uiso 1 1 calc R . . H25B H 0.3169 0.3569 0.1771 0.062 Uiso 1 1 calc R . . H25C H 0.2091 0.3352 0.2130 0.062 Uiso 1 1 calc R . . C26 C -0.03906(18) 0.16806(11) 0.34698(11) 0.0299(5) Uani 1 1 d . B . C27 C -0.12236(18) 0.15730(11) 0.40094(11) 0.0370(6) Uani 1 1 d D . . H27 H -0.0990 0.1172 0.4223 0.044 Uiso 0.885(5) 1 calc PR B 1 H27A H -0.1035 0.1122 0.4045 0.044 Uiso 0.115(5) 1 calc PR B 2 C28 C -0.1268(2) 0.20254(13) 0.45896(12) 0.0350(7) Uani 0.885(5) 1 d PD B 1 H28A H -0.0534 0.2065 0.4805 0.042 Uiso 0.885(5) 1 calc PR B 1 H28B H -0.1490 0.2440 0.4419 0.042 Uiso 0.885(5) 1 calc PR B 1 C28A C -0.1018(5) 0.1672(18) 0.4753(3) 0.073(10) Uiso 0.115(5) 1 d PD B 2 H28C H -0.0677 0.1294 0.4951 0.087 Uiso 0.115(5) 1 calc PR B 2 H28D H -0.0505 0.2023 0.4824 0.087 Uiso 0.115(5) 1 calc PR B 2 C29 C -0.20611(19) 0.18109(12) 0.51019(11) 0.0390(6) Uani 1 1 d D . . H29A H -0.2082 0.2119 0.5469 0.047 Uiso 0.885(5) 1 calc PR B 1 H29B H -0.1812 0.1410 0.5296 0.047 Uiso 0.885(5) 1 calc PR B 1 H29C H -0.2365 0.2212 0.4941 0.047 Uiso 0.115(5) 1 calc PR B 2 H29D H -0.1912 0.1844 0.5590 0.047 Uiso 0.115(5) 1 calc PR B 2 C30 C -0.3198(2) 0.17324(14) 0.47876(12) 0.0419(9) Uani 0.885(5) 1 d PD B 1 H30A H -0.3698 0.1580 0.5128 0.050 Uiso 0.885(5) 1 calc PR B 1 H30B H -0.3472 0.2139 0.4621 0.050 Uiso 0.885(5) 1 calc PR B 1 C30A C -0.2875(15) 0.1292(7) 0.4956(2) 0.037(6) Uiso 0.115(5) 1 d PD B 2 H30C H -0.2557 0.0888 0.5099 0.045 Uiso 0.115(5) 1 calc PR B 2 H30D H -0.3539 0.1363 0.5211 0.045 Uiso 0.115(5) 1 calc PR B 2 C31 C -0.3169(2) 0.12721(14) 0.42116(13) 0.0514(7) Uani 1 1 d D . . H31A H -0.3008 0.0853 0.4394 0.062 Uiso 0.885(5) 1 calc PR B 1 H31B H -0.3898 0.1256 0.3986 0.062 Uiso 0.885(5) 1 calc PR B 1 H31C H -0.3435 0.0847 0.4109 0.062 Uiso 0.115(5) 1 calc PR B 2 H31D H -0.3794 0.1557 0.4133 0.062 Uiso 0.115(5) 1 calc PR B 2 C32 C -0.23373(19) 0.14303(16) 0.37000(12) 0.0524(8) Uani 1 1 d D B . H32A H -0.2596 0.1795 0.3438 0.063 Uiso 1 1 calc R . . H32B H -0.2275 0.1076 0.3387 0.063 Uiso 1 1 calc R . . C33 C -0.02938(18) 0.28227(10) 0.35188(11) 0.0295(5) Uani 1 1 d . . . C34 C 0.04506(18) 0.31056(11) 0.39762(11) 0.0311(5) Uani 1 1 d . . . C35 C 0.02537(19) 0.37030(11) 0.42025(12) 0.0354(5) Uani 1 1 d . . . H35 H 0.0756 0.3887 0.4516 0.042 Uiso 1 1 calc R . . C36 C -0.0655(2) 0.40431(11) 0.39867(12) 0.0351(5) Uani 1 1 d . . . C37 C -0.13642(19) 0.37631(11) 0.35242(11) 0.0337(5) Uani 1 1 d . . . H37 H -0.1983 0.3990 0.3365 0.040 Uiso 1 1 calc R . . C38 C -0.12057(18) 0.31614(11) 0.32835(11) 0.0312(5) Uani 1 1 d . . . C39 C 0.14477(19) 0.27562(12) 0.42231(12) 0.0385(6) Uani 1 1 d . . . H39A H 0.1227 0.2376 0.4452 0.058 Uiso 1 1 calc R . . H39B H 0.1875 0.3019 0.4535 0.058 Uiso 1 1 calc R . . H39C H 0.1890 0.2646 0.3843 0.058 Uiso 1 1 calc R . . C40 C -0.0850(2) 0.46925(11) 0.42471(14) 0.0476(7) Uani 1 1 d . . . H40A H -0.1462 0.4881 0.3995 0.071 Uiso 1 1 calc R . . H40B H -0.0196 0.4945 0.4193 0.071 Uiso 1 1 calc R . . H40C H -0.1017 0.4672 0.4722 0.071 Uiso 1 1 calc R . . C41 C -0.2024(2) 0.28945(12) 0.27828(13) 0.0404(6) Uani 1 1 d . . . H41A H -0.1740 0.2507 0.2600 0.061 Uiso 1 1 calc R . . H41B H -0.2157 0.3193 0.2419 0.061 Uiso 1 1 calc R . . H41C H -0.2706 0.2810 0.3004 0.061 Uiso 1 1 calc R . . C42 C -0.01337(18) 0.05691(10) 0.33122(11) 0.0298(5) Uani 1 1 d . . . C43 C 0.03746(18) 0.03101(11) 0.38892(12) 0.0329(5) Uani 1 1 d . . . C44 C 0.02212(19) -0.03159(11) 0.40327(12) 0.0349(5) Uani 1 1 d . . . H44 H 0.0555 -0.0483 0.4429 0.042 Uiso 1 1 calc R . . C45 C -0.03990(19) -0.07065(11) 0.36206(12) 0.0345(5) Uani 1 1 d . . . C46 C -0.08454(19) -0.04507(11) 0.30333(12) 0.0337(5) Uani 1 1 d . . . H46 H -0.1250 -0.0712 0.2734 0.040 Uiso 1 1 calc R . . C47 C -0.07219(18) 0.01734(11) 0.28683(11) 0.0308(5) Uani 1 1 d . . . C48 C 0.1144(2) 0.06944(12) 0.43259(13) 0.0407(6) Uani 1 1 d . . . H48A H 0.1752 0.0836 0.4062 0.061 Uiso 1 1 calc R . . H48B H 0.1422 0.0441 0.4701 0.061 Uiso 1 1 calc R . . H48C H 0.0756 0.1056 0.4498 0.061 Uiso 1 1 calc R . . C49 C -0.0589(2) -0.13839(11) 0.37922(13) 0.0433(6) Uani 1 1 d . . . H49A H -0.1272 -0.1424 0.4026 0.065 Uiso 1 1 calc R . . H49B H 0.0014 -0.1535 0.4081 0.065 Uiso 1 1 calc R . . H49C H -0.0632 -0.1631 0.3380 0.065 Uiso 1 1 calc R . . C50 C -0.1185(2) 0.04192(11) 0.22154(12) 0.0364(6) Uani 1 1 d . . . H50A H -0.0594 0.0497 0.1911 0.055 Uiso 1 1 calc R . . H50B H -0.1575 0.0808 0.2294 0.055 Uiso 1 1 calc R . . H50C H -0.1688 0.0113 0.2015 0.055 Uiso 1 1 calc R . . C51 C -0.0037(2) 0.28238(11) 0.15568(12) 0.0359(5) Uani 1 1 d . . . H51A H 0.0624 0.2986 0.1349 0.043 Uiso 1 1 calc R . . H51B H -0.0172 0.3069 0.1964 0.043 Uiso 1 1 calc R . . C52 C -0.1009(2) 0.28561(12) 0.10688(13) 0.0406(6) Uani 1 1 d . . . H52A H -0.1698 0.2891 0.1306 0.049 Uiso 1 1 calc R . . H52B H -0.0948 0.3212 0.0758 0.049 Uiso 1 1 calc R . . C53 C -0.0934(2) 0.22411(12) 0.07046(13) 0.0450(7) Uani 1 1 d . . . H53A H -0.1646 0.2120 0.0498 0.054 Uiso 1 1 calc R . . H53B H -0.0388 0.2259 0.0353 0.054 Uiso 1 1 calc R . . C54 C -0.0586(2) 0.17962(11) 0.12571(12) 0.0390(6) Uani 1 1 d . . . H54A H -0.1226 0.1629 0.1483 0.047 Uiso 1 1 calc R . . H54B H -0.0166 0.1445 0.1077 0.047 Uiso 1 1 calc R . . C55 C 0.5089(2) -0.05294(13) 0.31208(15) 0.0489(7) Uani 1 1 d . . . D55 H 0.4773 -0.0548 0.2681 0.059 Uiso 1 1 calc R . . C56 C 0.4439(2) -0.05593(12) 0.36681(15) 0.0488(7) Uani 1 1 d . . . D56 H 0.3673 -0.0600 0.3605 0.059 Uiso 1 1 calc R . . C57 C 0.4899(2) -0.05295(12) 0.43086(14) 0.0474(7) Uani 1 1 d . . . D57 H 0.4450 -0.0547 0.4685 0.057 Uiso 1 1 calc R . . C58 C 0.6017(2) -0.04748(12) 0.43982(14) 0.0469(7) Uani 1 1 d . . . D58 H 0.6336 -0.0460 0.4837 0.056 Uiso 1 1 calc R . . C59 C 0.6664(2) -0.04422(12) 0.38524(14) 0.0457(6) Uani 1 1 d . . . D59 H 0.7429 -0.0399 0.3915 0.055 Uiso 1 1 calc R . . C60 C 0.6205(2) -0.04724(12) 0.32166(14) 0.0487(7) Uani 1 1 d . . . D60 H 0.6655 -0.0454 0.2841 0.058 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 0.0261(4) 0.0293(4) 0.0282(4) -0.0019(3) -0.0028(3) 0.0008(3) O1 0.0373(9) 0.0308(9) 0.0311(8) -0.0014(7) -0.0084(7) -0.0001(7) N1 0.0302(10) 0.0282(10) 0.0293(10) -0.0024(8) -0.0018(8) -0.0004(8) N2 0.0279(10) 0.0375(11) 0.0338(10) -0.0087(9) -0.0018(8) -0.0016(8) N3 0.0290(10) 0.0294(10) 0.0317(10) -0.0031(8) -0.0023(8) 0.0014(8) N4 0.0313(10) 0.0298(11) 0.0312(10) -0.0013(8) 0.0009(8) 0.0020(8) C1 0.0293(12) 0.0320(12) 0.0272(11) 0.0005(9) -0.0046(9) 0.0038(10) C2 0.0304(13) 0.0538(16) 0.0383(14) 0.0066(12) 0.0016(11) 0.0110(12) C3 0.0311(17) 0.0400(19) 0.045(2) 0.0010(15) -0.0009(14) 0.0034(14) C3A 0.021(6) 0.042(7) 0.025(6) -0.012(5) 0.000(4) -0.010(5) C4 0.0289(13) 0.0462(16) 0.0590(17) -0.0045(13) -0.0021(12) 0.0067(11) C5 0.0335(19) 0.049(2) 0.066(2) -0.010(2) 0.0093(17) 0.0006(15) C6 0.0421(16) 0.093(3) 0.0496(17) 0.0126(17) 0.0130(14) 0.0074(16) C7 0.0426(16) 0.0467(16) 0.0599(18) 0.0124(14) 0.0148(14) 0.0096(13) C8 0.0282(12) 0.0295(12) 0.0305(12) -0.0039(9) -0.0014(9) 0.0016(9) C9 0.0286(12) 0.0325(13) 0.0313(12) 0.0005(10) -0.0020(10) 0.0027(10) C10 0.0380(13) 0.0266(12) 0.0364(13) -0.0014(10) -0.0006(10) 0.0035(10) C11 0.0351(13) 0.0331(13) 0.0339(13) -0.0072(10) -0.0043(10) 0.0034(10) C12 0.0420(14) 0.0358(14) 0.0276(12) -0.0010(10) -0.0053(10) 0.0066(11) C13 0.0365(13) 0.0286(12) 0.0312(12) -0.0019(10) -0.0033(10) 0.0034(10) C14 0.0371(13) 0.0354(13) 0.0350(13) 0.0016(10) -0.0013(10) 0.0049(11) C15 0.0588(18) 0.0391(15) 0.0409(15) -0.0095(12) -0.0045(13) 0.0034(13) C16 0.0620(18) 0.0339(14) 0.0341(13) 0.0005(11) -0.0045(12) 0.0033(12) C17 0.0224(11) 0.0391(13) 0.0290(12) -0.0075(10) 0.0014(9) -0.0012(10) C18 0.0257(11) 0.0351(13) 0.0306(12) -0.0039(10) 0.0007(9) 0.0029(10) C19 0.0282(12) 0.0432(14) 0.0266(11) -0.0047(10) -0.0042(9) 0.0035(10) C20 0.0288(12) 0.0401(14) 0.0292(12) -0.0073(10) -0.0026(10) -0.0032(10) C21 0.0365(13) 0.0369(13) 0.0313(12) -0.0005(10) -0.0019(10) -0.0054(11) C22 0.0301(12) 0.0418(14) 0.0254(11) -0.0033(10) -0.0029(9) -0.0021(10) C23 0.0364(14) 0.0414(15) 0.0485(15) 0.0019(12) -0.0055(12) 0.0033(11) C24 0.0392(14) 0.0475(16) 0.0390(14) -0.0065(12) -0.0094(11) -0.0081(12) C25 0.0397(14) 0.0484(16) 0.0346(13) 0.0009(11) -0.0072(11) -0.0049(12) C26 0.0257(11) 0.0358(13) 0.0277(11) -0.0031(10) -0.0043(9) 0.0026(10) C27 0.0300(13) 0.0399(14) 0.0413(14) -0.0073(11) 0.0040(11) -0.0015(10) C28 0.0373(16) 0.0394(17) 0.0282(14) 0.0008(12) 0.0010(11) -0.0037(13) C29 0.0491(15) 0.0370(14) 0.0309(12) -0.0015(10) 0.0033(11) 0.0016(12) C30 0.0352(16) 0.052(2) 0.0396(16) 0.0028(14) 0.0096(13) 0.0019(13) C31 0.0326(14) 0.074(2) 0.0485(16) -0.0148(15) 0.0078(12) -0.0066(14) C32 0.0344(15) 0.087(2) 0.0361(14) -0.0109(14) 0.0021(12) -0.0119(14) C33 0.0305(12) 0.0303(12) 0.0279(11) -0.0004(9) 0.0025(9) -0.0005(10) C34 0.0291(12) 0.0352(13) 0.0292(12) -0.0023(10) 0.0005(10) -0.0020(10) C35 0.0353(13) 0.0379(14) 0.0331(12) -0.0074(10) 0.0027(10) -0.0072(11) C36 0.0411(14) 0.0290(13) 0.0358(13) 0.0004(10) 0.0084(11) -0.0013(10) C37 0.0344(13) 0.0329(13) 0.0340(13) 0.0033(10) 0.0053(10) 0.0039(10) C38 0.0292(12) 0.0345(13) 0.0299(12) 0.0020(10) 0.0006(10) -0.0008(10) C39 0.0295(12) 0.0471(15) 0.0385(13) -0.0076(11) -0.0050(11) 0.0012(11) C40 0.0614(18) 0.0312(14) 0.0506(16) -0.0047(12) 0.0091(14) 0.0015(12) C41 0.0331(13) 0.0469(15) 0.0406(14) -0.0036(12) -0.0075(11) 0.0035(11) C42 0.0268(12) 0.0304(12) 0.0324(12) -0.0010(9) 0.0041(9) 0.0023(9) C43 0.0255(12) 0.0366(14) 0.0366(13) -0.0016(10) 0.0006(10) 0.0027(10) C44 0.0304(12) 0.0377(14) 0.0364(13) 0.0046(10) -0.0023(10) 0.0046(10) C45 0.0322(13) 0.0317(13) 0.0397(13) 0.0014(10) 0.0022(10) 0.0050(10) C46 0.0294(12) 0.0344(13) 0.0372(13) -0.0035(10) -0.0004(10) -0.0013(10) C47 0.0267(11) 0.0320(13) 0.0337(12) -0.0001(10) 0.0007(10) 0.0032(9) C48 0.0373(14) 0.0409(15) 0.0432(15) -0.0010(11) -0.0073(11) -0.0015(11) C49 0.0463(16) 0.0349(14) 0.0483(15) 0.0044(12) -0.0029(12) 0.0010(11) C50 0.0380(14) 0.0361(14) 0.0348(13) -0.0018(10) -0.0029(11) 0.0016(11) C51 0.0377(14) 0.0298(13) 0.0394(13) 0.0024(10) -0.0082(11) -0.0021(10) C52 0.0428(15) 0.0377(14) 0.0404(14) 0.0024(11) -0.0123(11) 0.0028(11) C53 0.0544(17) 0.0411(15) 0.0382(14) -0.0017(11) -0.0179(12) 0.0028(13) C54 0.0432(14) 0.0345(14) 0.0380(13) -0.0008(11) -0.0141(11) -0.0050(11) C55 0.0523(18) 0.0450(16) 0.0492(16) -0.0003(13) -0.0017(14) 0.0067(13) C56 0.0448(16) 0.0394(16) 0.0623(19) -0.0042(13) 0.0031(14) 0.0002(12) C57 0.0544(18) 0.0384(15) 0.0505(17) -0.0067(12) 0.0147(14) -0.0047(13) C58 0.0543(17) 0.0397(15) 0.0465(16) -0.0058(12) 0.0006(13) -0.0038(13) C59 0.0444(15) 0.0379(15) 0.0548(17) -0.0020(12) 0.0031(13) 0.0027(12) C60 0.0559(18) 0.0399(15) 0.0510(17) 0.0034(13) 0.0139(14) 0.0060(13) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Mg1 O1 2.0832(17) . ? Mg1 N4 2.091(2) . ? Mg1 N2 2.099(2) . ? Mg1 N1 2.1266(19) . ? Mg1 N3 2.146(2) . ? O1 C54 1.454(3) . ? O1 C51 1.460(3) . ? N1 C1 1.326(3) . ? N1 C8 1.423(3) . ? N2 C1 1.342(3) . ? N2 C17 1.420(3) . ? N3 C26 1.329(3) . ? N3 C33 1.426(3) . ? N4 C26 1.350(3) . ? N4 C42 1.415(3) . ? C1 C2 1.524(3) . ? C2 C3A 1.491(3) . ? C2 C7 1.493(2) . ? C2 C3 1.496(3) . ? C2 H2A 1.0000 . ? C2 H2B 1.0000 . ? C3 C4 1.526(3) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C3A C4 1.522(3) . ? C3A H3AA 0.9900 . ? C3A H3AB 0.9900 . ? C4 C5 1.499(3) . ? C4 C5A 1.500(3) . ? C4 H4AA 0.9900 . ? C4 H4AB 0.9900 . ? C4 H4BC 0.9900 . ? C4 H4BD 0.9900 . ? C5 C6 1.499(3) . ? C5 H5A 0.9900 . ? C5 H5B 0.9900 . ? C5A C6 1.497(3) . ? C5A H5AA 0.9900 . ? C5A H5AB 0.9900 . ? C6 C7 1.518(3) . ? C6 H6AA 0.9900 . ? C6 H6AB 0.9900 . ? C6 H6BC 0.9900 . ? C6 H6BD 0.9900 . ? C7 H7A 0.9900 . ? C7 H7B 0.9900 . ? C8 C9 1.400(3) . ? C8 C13 1.410(3) . ? C9 C10 1.394(3) . ? C9 C14 1.506(3) . ? C10 C11 1.394(3) . ? C10 H10 0.9500 . ? C11 C12 1.387(3) . ? C11 C15 1.510(3) . ? C12 C13 1.394(3) . ? C12 H12 0.9500 . ? C13 C16 1.510(3) . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? 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 C22 1.396(3) . ? C17 C18 1.407(3) . ? C18 C19 1.395(3) . ? C18 C23 1.507(3) . ? C19 C20 1.386(3) . ? C19 H19 0.9500 . ? C20 C21 1.383(3) . ? C20 C24 1.514(3) . ? C21 C22 1.394(3) . ? C21 H21 0.9500 . ? C22 C25 1.511(3) . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? 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 C27 1.533(3) . ? C27 C32 1.515(2) . ? C27 C28A 1.515(3) . ? C27 C28 1.517(2) . ? C27 H27 1.0000 . ? C27 H27A 1.0000 . ? C28 C29 1.513(3) . ? C28 H28A 0.9900 . ? C28 H28B 0.9900 . ? C28A C29 1.513(3) . ? C28A H28C 0.9900 . ? C28A H28D 0.9900 . ? C29 C30A 1.521(3) . ? C29 C30 1.523(3) . ? C29 H29A 0.9900 . ? C29 H29B 0.9900 . ? C29 H29C 0.9900 . ? C29 H29D 0.9900 . ? C30 C31 1.520(3) . ? C30 H30A 0.9900 . ? C30 H30B 0.9900 . ? C30A C31 1.521(3) . ? C30A H30C 0.9900 . ? C30A H30D 0.9900 . ? C31 C32 1.512(3) . ? C31 H31A 0.9900 . ? C31 H31B 0.9900 . ? C31 H31C 0.9900 . ? C31 H31D 0.9900 . ? C32 H32A 0.9900 . ? C32 H32B 0.9900 . ? C33 C38 1.405(3) . ? C33 C34 1.409(3) . ? C34 C35 1.386(3) . ? C34 C39 1.507(3) . ? C35 C36 1.392(3) . ? C35 H35 0.9500 . ? C36 C37 1.387(3) . ? C36 C40 1.512(3) . ? C37 C38 1.396(3) . ? C37 H37 0.9500 . ? C38 C41 1.508(3) . ? C39 H39A 0.9800 . ? C39 H39B 0.9800 . ? C39 H39C 0.9800 . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C41 H41C 0.9800 . ? C42 C43 1.408(3) . ? C42 C47 1.411(3) . ? C43 C44 1.391(3) . ? C43 C48 1.511(3) . ? C44 C45 1.387(3) . ? C44 H44 0.9500 . ? C45 C46 1.392(3) . ? C45 C49 1.516(3) . ? C46 C47 1.391(3) . ? C46 H46 0.9500 . ? C47 C50 1.502(3) . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C49 H49A 0.9800 . ? C49 H49B 0.9800 . ? C49 H49C 0.9800 . ? C50 H50A 0.9800 . ? C50 H50B 0.9800 . ? C50 H50C 0.9800 . ? C51 C52 1.518(3) . ? C51 H51A 0.9900 . ? C51 H51B 0.9900 . ? C52 C53 1.514(3) . ? C52 H52A 0.9900 . ? C52 H52B 0.9900 . ? C53 C54 1.512(3) . ? C53 H53A 0.9900 . ? C53 H53B 0.9900 . ? C54 H54A 0.9900 . ? C54 H54B 0.9900 . ? C55 C56 1.381(4) . ? C55 C60 1.385(4) . ? C55 D55 0.9500 . ? C56 C57 1.384(4) . ? C56 D56 0.9500 . ? C57 C58 1.386(4) . ? C57 D57 0.9500 . ? C58 C59 1.376(4) . ? C58 D58 0.9500 . ? C59 C60 1.375(4) . ? C59 D59 0.9500 . ? C60 D60 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 O1 Mg1 N4 114.45(7) . . ? O1 Mg1 N2 114.63(8) . . ? N4 Mg1 N2 130.90(8) . . ? O1 Mg1 N1 94.91(7) . . ? N4 Mg1 N1 110.81(8) . . ? N2 Mg1 N1 63.39(7) . . ? O1 Mg1 N3 94.06(7) . . ? N4 Mg1 N3 63.40(7) . . ? N2 Mg1 N3 114.21(8) . . ? N1 Mg1 N3 170.83(8) . . ? C54 O1 C51 109.58(16) . . ? C54 O1 Mg1 122.73(13) . . ? C51 O1 Mg1 127.39(13) . . ? C1 N1 C8 124.27(19) . . ? C1 N1 Mg1 91.60(14) . . ? C8 N1 Mg1 143.99(15) . . ? C1 N2 C17 123.57(19) . . ? C1 N2 Mg1 92.39(14) . . ? C17 N2 Mg1 143.95(15) . . ? C26 N3 C33 126.45(19) . . ? C26 N3 Mg1 91.16(13) . . ? C33 N3 Mg1 142.37(15) . . ? C26 N4 C42 123.20(19) . . ? C26 N4 Mg1 92.97(14) . . ? C42 N4 Mg1 142.99(15) . . ? N1 C1 N2 112.6(2) . . ? N1 C1 C2 122.3(2) . . ? N2 C1 C2 125.1(2) . . ? C3A C2 C7 120.0(4) . . ? C7 C2 C3 115.0(2) . . ? C3A C2 C1 123.5(3) . . ? C7 C2 C1 115.81(18) . . ? C3 C2 C1 116.79(18) . . ? C3A C2 H2A 59.3 . . ? C7 C2 H2A 101.9 . . ? C3 C2 H2A 101.9 . . ? C1 C2 H2A 101.9 . . ? C3A C2 H2B 92.7 . . ? C7 C2 H2B 92.7 . . ? C3 C2 H2B 50.1 . . ? C1 C2 H2B 92.7 . . ? H2A C2 H2B 152.0 . . ? C2 C3 C4 110.6(2) . . ? C2 C3 H3A 109.5 . . ? C4 C3 H3A 109.5 . . ? C2 C3 H3B 109.5 . . ? C4 C3 H3B 109.5 . . ? H3A C3 H3B 108.1 . . ? C2 C3A C4 111.1(2) . . ? C2 C3A H3AA 109.4 . . ? C4 C3A H3AA 109.4 . . ? C2 C3A H3AB 109.4 . . ? C4 C3A H3AB 109.4 . . ? H3AA C3A H3AB 108.0 . . ? C5 C4 C3A 119.8(3) . . ? C5A C4 C3A 106.0(8) . . ? C5 C4 C3 112.1(2) . . ? C5A C4 C3 122.5(3) . . ? C5 C4 H4AA 109.2 . . ? C5A C4 H4AA 122.9 . . ? C3A C4 H4AA 129.4 . . ? C3 C4 H4AA 109.2 . . ? C5 C4 H4AB 109.2 . . ? C5A C4 H4AB 77.9 . . ? C3A C4 H4AB 68.1 . . ? C3 C4 H4AB 109.2 . . ? H4AA C4 H4AB 107.9 . . ? C5 C4 H4BC 79.1 . . ? C5A C4 H4BC 110.5 . . ? C3A C4 H4BC 110.5 . . ? C3 C4 H4BC 68.8 . . ? H4AA C4 H4BC 65.8 . . ? H4AB C4 H4BC 171.3 . . ? C5 C4 H4BD 122.3 . . ? C5A C4 H4BD 110.5 . . ? C3A C4 H4BD 110.5 . . ? C3 C4 H4BD 124.3 . . ? H4AB C4 H4BD 64.9 . . ? H4BC C4 H4BD 108.7 . . ? C4 C5 C6 113.6(3) . . ? C4 C5 H5A 108.8 . . ? C6 C5 H5A 108.8 . . ? C4 C5 H5B 108.8 . . ? C6 C5 H5B 108.8 . . ? H5A C5 H5B 107.7 . . ? C6 C5A C4 113.6(3) . . ? C6 C5A H5AA 108.8 . . ? C4 C5A H5AA 108.8 . . ? C6 C5A H5AB 108.8 . . ? C4 C5A H5AB 108.8 . . ? H5AA C5A H5AB 107.7 . . ? C5A C6 C7 121.1(4) . . ? C5 C6 C7 114.7(2) . . ? C5A C6 H6AA 77.7 . . ? C5 C6 H6AA 108.6 . . ? C7 C6 H6AA 108.6 . . ? C5A C6 H6AB 125.5 . . ? C5 C6 H6AB 108.6 . . ? C7 C6 H6AB 108.6 . . ? H6AA C6 H6AB 107.6 . . ? C5A C6 H6BC 107.0 . . ? C5 C6 H6BC 133.0 . . ? C7 C6 H6BC 107.0 . . ? H6AB C6 H6BC 75.9 . . ? C5A C6 H6BD 107.0 . . ? C5 C6 H6BD 81.1 . . ? C7 C6 H6BD 107.0 . . ? H6AA C6 H6BD 134.0 . . ? H6BC C6 H6BD 106.8 . . ? C2 C7 C6 114.0(2) . . ? C2 C7 H7A 108.7 . . ? C6 C7 H7A 108.7 . . ? C2 C7 H7B 108.7 . . ? C6 C7 H7B 108.7 . . ? H7A C7 H7B 107.6 . . ? C9 C8 C13 119.6(2) . . ? C9 C8 N1 119.5(2) . . ? C13 C8 N1 120.7(2) . . ? C10 C9 C8 119.5(2) . . ? C10 C9 C14 120.3(2) . . ? C8 C9 C14 120.2(2) . . ? C11 C10 C9 121.9(2) . . ? C11 C10 H10 119.1 . . ? C9 C10 H10 119.1 . . ? C12 C11 C10 117.6(2) . . ? C12 C11 C15 120.8(2) . . ? C10 C11 C15 121.5(2) . . ? C11 C12 C13 122.5(2) . . ? C11 C12 H12 118.8 . . ? C13 C12 H12 118.8 . . ? C12 C13 C8 118.8(2) . . ? C12 C13 C16 119.4(2) . . ? C8 C13 C16 121.8(2) . . ? C9 C14 H14A 109.5 . . ? C9 C14 H14B 109.5 . . ? H14A C14 H14B 109.5 . . ? C9 C14 H14C 109.5 . . ? H14A C14 H14C 109.5 . . ? H14B C14 H14C 109.5 . . ? C11 C15 H15A 109.5 . . ? C11 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C11 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C13 C16 H16A 109.5 . . ? C13 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C13 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C22 C17 C18 119.5(2) . . ? C22 C17 N2 119.6(2) . . ? C18 C17 N2 120.6(2) . . ? C19 C18 C17 118.6(2) . . ? C19 C18 C23 120.0(2) . . ? C17 C18 C23 121.3(2) . . ? C20 C19 C18 122.4(2) . . ? C20 C19 H19 118.8 . . ? C18 C19 H19 118.8 . . ? C21 C20 C19 117.9(2) . . ? C21 C20 C24 120.9(2) . . ? C19 C20 C24 121.1(2) . . ? C20 C21 C22 121.7(2) . . ? C20 C21 H21 119.2 . . ? C22 C21 H21 119.2 . . ? C21 C22 C17 119.8(2) . . ? C21 C22 C25 119.2(2) . . ? C17 C22 C25 121.0(2) . . ? C18 C23 H23A 109.5 . . ? C18 C23 H23B 109.5 . . ? H23A C23 H23B 109.5 . . ? C18 C23 H23C 109.5 . . ? H23A C23 H23C 109.5 . . ? H23B C23 H23C 109.5 . . ? C20 C24 H24A 109.5 . . ? C20 C24 H24B 109.5 . . ? H24A C24 H24B 109.5 . . ? C20 C24 H24C 109.5 . . ? H24A C24 H24C 109.5 . . ? H24B C24 H24C 109.5 . . ? C22 C25 H25A 109.5 . . ? C22 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C22 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? N3 C26 N4 112.46(19) . . ? N3 C26 C27 126.7(2) . . ? N4 C26 C27 120.8(2) . . ? C32 C27 C28A 123.2(5) . . ? C32 C27 C28 112.7(2) . . ? C32 C27 C26 111.15(17) . . ? C28A C27 C26 125.3(7) . . ? C28 C27 C26 119.04(18) . . ? C32 C27 H27 104.0 . . ? C28A C27 H27 70.4 . . ? C28 C27 H27 104.0 . . ? C26 C27 H27 104.0 . . ? C32 C27 H27A 92.1 . . ? C28A C27 H27A 92.1 . . ? C28 C27 H27A 125.7 . . ? C26 C27 H27A 92.1 . . ? C29 C28 C27 111.4(2) . . ? C29 C28 H28A 109.4 . . ? C27 C28 H28A 109.4 . . ? C29 C28 H28B 109.4 . . ? C27 C28 H28B 109.4 . . ? H28A C28 H28B 108.0 . . ? C29 C28A C27 111.4(2) . . ? C29 C28A H28C 109.3 . . ? C27 C28A H28C 109.3 . . ? C29 C28A H28D 109.3 . . ? C27 C28A H28D 109.3 . . ? H28C C28A H28D 108.0 . . ? C28 C29 C30A 122.0(5) . . ? C28A C29 C30A 109.3(15) . . ? C28 C29 C30 111.1(2) . . ? C28A C29 C30 124.8(4) . . ? C28 C29 H29A 109.4 . . ? C28A C29 H29A 121.3 . . ? C30A C29 H29A 126.8 . . ? C30 C29 H29A 109.4 . . ? C28 C29 H29B 109.4 . . ? C28A C29 H29B 75.7 . . ? C30A C29 H29B 68.2 . . ? C30 C29 H29B 109.4 . . ? H29A C29 H29B 108.0 . . ? C28 C29 H29C 76.1 . . ? C28A C29 H29C 109.8 . . ? C30A C29 H29C 109.8 . . ? C30 C29 H29C 68.4 . . ? H29A C29 H29C 68.7 . . ? H29B C29 H29C 174.5 . . ? C28 C29 H29D 123.1 . . ? C28A C29 H29D 109.8 . . ? C30A C29 H29D 109.8 . . ? C30 C29 H29D 123.4 . . ? H29B C29 H29D 68.4 . . ? H29C C29 H29D 108.3 . . ? C31 C30 C29 109.8(2) . . ? C31 C30 H30A 109.7 . . ? C29 C30 H30A 109.7 . . ? C31 C30 H30B 109.7 . . ? C29 C30 H30B 109.7 . . ? H30A C30 H30B 108.2 . . ? C31 C30A C29 109.9(3) . . ? C31 C30A H30C 109.7 . . ? C29 C30A H30C 109.7 . . ? C31 C30A H30D 109.7 . . ? C29 C30A H30D 109.7 . . ? H30C C30A H30D 108.2 . . ? C32 C31 C30 113.7(2) . . ? C32 C31 C30A 120.9(6) . . ? C32 C31 H31A 108.8 . . ? C30 C31 H31A 108.8 . . ? C30A C31 H31A 68.1 . . ? C32 C31 H31B 108.8 . . ? C30 C31 H31B 108.8 . . ? C30A C31 H31B 128.9 . . ? H31A C31 H31B 107.7 . . ? C32 C31 H31C 107.1 . . ? C30 C31 H31C 137.9 . . ? C30A C31 H31C 107.1 . . ? H31A C31 H31C 45.3 . . ? H31B C31 H31C 65.6 . . ? C32 C31 H31D 107.1 . . ? C30 C31 H31D 71.3 . . ? C30A C31 H31D 107.1 . . ? H31A C31 H31D 139.9 . . ? H31C C31 H31D 106.8 . . ? C31 C32 C27 113.2(2) . . ? C31 C32 H32A 108.9 . . ? C27 C32 H32A 108.9 . . ? C31 C32 H32B 108.9 . . ? C27 C32 H32B 108.9 . . ? H32A C32 H32B 107.8 . . ? C38 C33 C34 119.1(2) . . ? C38 C33 N3 122.4(2) . . ? C34 C33 N3 118.1(2) . . ? C35 C34 C33 119.7(2) . . ? C35 C34 C39 120.3(2) . . ? C33 C34 C39 120.0(2) . . ? C34 C35 C36 122.2(2) . . ? C34 C35 H35 118.9 . . ? C36 C35 H35 118.9 . . ? C37 C36 C35 117.3(2) . . ? C37 C36 C40 121.8(2) . . ? C35 C36 C40 120.9(2) . . ? C36 C37 C38 122.7(2) . . ? C36 C37 H37 118.7 . . ? C38 C37 H37 118.7 . . ? C37 C38 C33 119.0(2) . . ? C37 C38 C41 118.9(2) . . ? C33 C38 C41 122.1(2) . . ? C34 C39 H39A 109.5 . . ? C34 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? C34 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? C36 C40 H40A 109.5 . . ? C36 C40 H40B 109.5 . . ? H40A C40 H40B 109.5 . . ? C36 C40 H40C 109.5 . . ? H40A C40 H40C 109.5 . . ? H40B C40 H40C 109.5 . . ? C38 C41 H41A 109.5 . . ? C38 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? C38 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? C43 C42 C47 118.7(2) . . ? C43 C42 N4 121.9(2) . . ? C47 C42 N4 119.0(2) . . ? C44 C43 C42 119.5(2) . . ? C44 C43 C48 119.8(2) . . ? C42 C43 C48 120.6(2) . . ? C45 C44 C43 122.6(2) . . ? C45 C44 H44 118.7 . . ? C43 C44 H44 118.7 . . ? C44 C45 C46 117.1(2) . . ? C44 C45 C49 122.2(2) . . ? C46 C45 C49 120.7(2) . . ? C47 C46 C45 122.5(2) . . ? C47 C46 H46 118.7 . . ? C45 C46 H46 118.7 . . ? C46 C47 C42 119.3(2) . . ? C46 C47 C50 120.3(2) . . ? C42 C47 C50 120.4(2) . . ? C43 C48 H48A 109.5 . . ? C43 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C43 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C45 C49 H49A 109.5 . . ? C45 C49 H49B 109.5 . . ? H49A C49 H49B 109.5 . . ? C45 C49 H49C 109.5 . . ? H49A C49 H49C 109.5 . . ? H49B C49 H49C 109.5 . . ? C47 C50 H50A 109.5 . . ? C47 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? C47 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? O1 C51 C52 105.15(18) . . ? O1 C51 H51A 110.7 . . ? C52 C51 H51A 110.7 . . ? O1 C51 H51B 110.7 . . ? C52 C51 H51B 110.7 . . ? H51A C51 H51B 108.8 . . ? C53 C52 C51 102.09(19) . . ? C53 C52 H52A 111.4 . . ? C51 C52 H52A 111.4 . . ? C53 C52 H52B 111.4 . . ? C51 C52 H52B 111.4 . . ? H52A C52 H52B 109.2 . . ? C54 C53 C52 102.8(2) . . ? C54 C53 H53A 111.2 . . ? C52 C53 H53A 111.2 . . ? C54 C53 H53B 111.2 . . ? C52 C53 H53B 111.2 . . ? H53A C53 H53B 109.1 . . ? O1 C54 C53 105.04(19) . . ? O1 C54 H54A 110.7 . . ? C53 C54 H54A 110.7 . . ? O1 C54 H54B 110.7 . . ? C53 C54 H54B 110.7 . . ? H54A C54 H54B 108.8 . . ? C56 C55 C60 119.6(3) . . ? C56 C55 D55 120.2 . . ? C60 C55 D55 120.2 . . ? C55 C56 C57 120.2(3) . . ? C55 C56 D56 119.9 . . ? C57 C56 D56 119.9 . . ? C56 C57 C58 119.7(3) . . ? C56 C57 D57 120.2 . . ? C58 C57 D57 120.2 . . ? C59 C58 C57 120.1(3) . . ? C59 C58 D58 119.9 . . ? C57 C58 D58 119.9 . . ? C60 C59 C58 120.1(3) . . ? C60 C59 D59 120.0 . . ? C58 C59 D59 120.0 . . ? C59 C60 C55 120.3(3) . . ? C59 C60 D60 119.8 . . ? C55 C60 D60 119.8 . . ? 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 N4 Mg1 O1 C54 -49.67(19) . . . . ? N2 Mg1 O1 C54 128.77(17) . . . . ? N1 Mg1 O1 C54 65.85(18) . . . . ? N3 Mg1 O1 C54 -112.23(17) . . . . ? N4 Mg1 O1 C51 123.45(18) . . . . ? N2 Mg1 O1 C51 -58.12(19) . . . . ? N1 Mg1 O1 C51 -121.04(18) . . . . ? N3 Mg1 O1 C51 60.89(18) . . . . ? O1 Mg1 N1 C1 114.66(13) . . . . ? N4 Mg1 N1 C1 -126.85(13) . . . . ? N2 Mg1 N1 C1 -0.48(13) . . . . ? O1 Mg1 N1 C8 -60.6(3) . . . . ? N4 Mg1 N1 C8 57.9(3) . . . . ? N2 Mg1 N1 C8 -175.7(3) . . . . ? O1 Mg1 N2 C1 -82.37(14) . . . . ? N4 Mg1 N2 C1 95.74(15) . . . . ? N1 Mg1 N2 C1 0.48(12) . . . . ? N3 Mg1 N2 C1 170.67(13) . . . . ? O1 Mg1 N2 C17 93.8(3) . . . . ? N4 Mg1 N2 C17 -88.1(3) . . . . ? N1 Mg1 N2 C17 176.6(3) . . . . ? N3 Mg1 N2 C17 -13.2(3) . . . . ? O1 Mg1 N3 C26 115.58(13) . . . . ? N4 Mg1 N3 C26 0.21(12) . . . . ? N2 Mg1 N3 C26 -125.08(13) . . . . ? O1 Mg1 N3 C33 -65.9(2) . . . . ? N4 Mg1 N3 C33 178.7(3) . . . . ? N2 Mg1 N3 C33 53.4(3) . . . . ? O1 Mg1 N4 C26 -82.12(14) . . . . ? N2 Mg1 N4 C26 99.76(15) . . . . ? N1 Mg1 N4 C26 172.01(12) . . . . ? N3 Mg1 N4 C26 -0.21(12) . . . . ? O1 Mg1 N4 C42 109.4(2) . . . . ? N2 Mg1 N4 C42 -68.7(3) . . . . ? N1 Mg1 N4 C42 3.6(3) . . . . ? N3 Mg1 N4 C42 -168.6(3) . . . . ? C8 N1 C1 N2 177.33(19) . . . . ? Mg1 N1 C1 N2 0.73(19) . . . . ? C8 N1 C1 C2 -2.4(3) . . . . ? Mg1 N1 C1 C2 -178.97(18) . . . . ? C17 N2 C1 N1 -178.0(2) . . . . ? Mg1 N2 C1 N1 -0.74(19) . . . . ? C17 N2 C1 C2 1.7(3) . . . . ? Mg1 N2 C1 C2 178.95(18) . . . . ? N1 C1 C2 C3A -62.8(5) . . . . ? N2 C1 C2 C3A 117.5(5) . . . . ? N1 C1 C2 C7 107.8(3) . . . . ? N2 C1 C2 C7 -71.9(3) . . . . ? N1 C1 C2 C3 -111.9(3) . . . . ? N2 C1 C2 C3 68.4(3) . . . . ? C3A C2 C3 C4 55.9(4) . . . . ? C7 C2 C3 C4 -52.1(3) . . . . ? C1 C2 C3 C4 167.3(2) . . . . ? C7 C2 C3A C4 38.9(8) . . . . ? C3 C2 C3A C4 -56.3(4) . . . . ? C1 C2 C3A C4 -150.8(4) . . . . ? C2 C3A C4 C5 -34.4(8) . . . . ? C2 C3A C4 C5A -65.2(8) . . . . ? C2 C3A C4 C3 56.1(4) . . . . ? C2 C3 C4 C5 55.0(3) . . . . ? C2 C3 C4 C5A 21.4(9) . . . . ? C2 C3 C4 C3A -55.6(4) . . . . ? C5A C4 C5 C6 64.4(6) . . . . ? C3A C4 C5 C6 -6.4(6) . . . . ? C3 C4 C5 C6 -52.3(4) . . . . ? C5 C4 C5A C6 -64.6(6) . . . . ? C3A C4 C5A C6 56.9(12) . . . . ? C3 C4 C5A C6 14.5(16) . . . . ? C4 C5A C6 C5 64.5(6) . . . . ? C4 C5A C6 C7 -22.6(15) . . . . ? C4 C5 C6 C5A -64.6(6) . . . . ? C4 C5 C6 C7 45.2(4) . . . . ? C3A C2 C7 C6 -2.5(5) . . . . ? C3 C2 C7 C6 45.5(4) . . . . ? C1 C2 C7 C6 -173.5(2) . . . . ? C5A C6 C7 C2 -6.2(9) . . . . ? C5 C6 C7 C2 -41.2(4) . . . . ? C1 N1 C8 C9 98.0(3) . . . . ? Mg1 N1 C8 C9 -87.8(3) . . . . ? C1 N1 C8 C13 -87.5(3) . . . . ? Mg1 N1 C8 C13 86.7(3) . . . . ? C13 C8 C9 C10 -1.1(3) . . . . ? N1 C8 C9 C10 173.5(2) . . . . ? C13 C8 C9 C14 179.2(2) . . . . ? N1 C8 C9 C14 -6.2(3) . . . . ? C8 C9 C10 C11 -1.3(3) . . . . ? C14 C9 C10 C11 178.4(2) . . . . ? C9 C10 C11 C12 2.4(4) . . . . ? C9 C10 C11 C15 -177.6(2) . . . . ? C10 C11 C12 C13 -1.1(4) . . . . ? C15 C11 C12 C13 178.9(2) . . . . ? C11 C12 C13 C8 -1.2(4) . . . . ? C11 C12 C13 C16 177.9(2) . . . . ? C9 C8 C13 C12 2.4(3) . . . . ? N1 C8 C13 C12 -172.2(2) . . . . ? C9 C8 C13 C16 -176.7(2) . . . . ? N1 C8 C13 C16 8.7(3) . . . . ? C1 N2 C17 C22 94.7(3) . . . . ? Mg1 N2 C17 C22 -80.7(3) . . . . ? C1 N2 C17 C18 -91.3(3) . . . . ? Mg1 N2 C17 C18 93.3(3) . . . . ? C22 C17 C18 C19 -3.9(3) . . . . ? N2 C17 C18 C19 -177.9(2) . . . . ? C22 C17 C18 C23 173.5(2) . . . . ? N2 C17 C18 C23 -0.6(3) . . . . ? C17 C18 C19 C20 1.3(3) . . . . ? C23 C18 C19 C20 -176.1(2) . . . . ? C18 C19 C20 C21 1.0(3) . . . . ? C18 C19 C20 C24 178.4(2) . . . . ? C19 C20 C21 C22 -0.7(3) . . . . ? C24 C20 C21 C22 -178.2(2) . . . . ? C20 C21 C22 C17 -1.8(4) . . . . ? C20 C21 C22 C25 175.1(2) . . . . ? C18 C17 C22 C21 4.1(3) . . . . ? N2 C17 C22 C21 178.3(2) . . . . ? C18 C17 C22 C25 -172.7(2) . . . . ? N2 C17 C22 C25 1.4(3) . . . . ? C33 N3 C26 N4 -179.17(19) . . . . ? Mg1 N3 C26 N4 -0.32(18) . . . . ? C33 N3 C26 C27 3.5(4) . . . . ? Mg1 N3 C26 C27 -177.61(19) . . . . ? C42 N4 C26 N3 172.0(2) . . . . ? Mg1 N4 C26 N3 0.33(19) . . . . ? C42 N4 C26 C27 -10.5(3) . . . . ? Mg1 N4 C26 C27 177.80(17) . . . . ? N3 C26 C27 C32 101.1(3) . . . . ? N4 C26 C27 C32 -75.9(3) . . . . ? N3 C26 C27 C28A -71.7(17) . . . . ? N4 C26 C27 C28A 111.2(17) . . . . ? N3 C26 C27 C28 -32.3(3) . . . . ? N4 C26 C27 C28 150.6(2) . . . . ? C32 C27 C28 C29 52.6(3) . . . . ? C28A C27 C28 C29 -63.6(12) . . . . ? C26 C27 C28 C29 -174.6(2) . . . . ? C32 C27 C28A C29 -18(3) . . . . ? C28 C27 C28A C29 63.6(12) . . . . ? C26 C27 C28A C29 154.2(13) . . . . ? C27 C28 C29 C28A 63.5(12) . . . . ? C27 C28 C29 C30A -12.9(10) . . . . ? C27 C28 C29 C30 -58.0(3) . . . . ? C27 C28A C29 C28 -63.7(12) . . . . ? C27 C28A C29 C30A 55(3) . . . . ? C27 C28A C29 C30 12(3) . . . . ? C28 C29 C30 C31 57.6(3) . . . . ? C28A C29 C30 C31 22.4(18) . . . . ? C30A C29 C30 C31 -57.4(7) . . . . ? C28 C29 C30A C31 -28.7(18) . . . . ? C28A C29 C30A C31 -63.7(17) . . . . ? C30 C29 C30A C31 57.4(7) . . . . ? C29 C30 C31 C32 -53.2(3) . . . . ? C29 C30 C31 C30A 57.3(7) . . . . ? C29 C30A C31 C32 34.2(17) . . . . ? C29 C30A C31 C30 -57.5(7) . . . . ? C30 C31 C32 C27 48.8(4) . . . . ? C30A C31 C32 C27 2.6(9) . . . . ? C28A C27 C32 C31 -11.4(17) . . . . ? C28 C27 C32 C31 -47.8(3) . . . . ? C26 C27 C32 C31 175.6(2) . . . . ? C26 N3 C33 C38 -87.5(3) . . . . ? Mg1 N3 C33 C38 94.4(3) . . . . ? C26 N3 C33 C34 99.3(3) . . . . ? Mg1 N3 C33 C34 -78.8(3) . . . . ? C38 C33 C34 C35 2.1(3) . . . . ? N3 C33 C34 C35 175.6(2) . . . . ? C38 C33 C34 C39 -178.6(2) . . . . ? N3 C33 C34 C39 -5.2(3) . . . . ? C33 C34 C35 C36 -0.9(3) . . . . ? C39 C34 C35 C36 179.8(2) . . . . ? C34 C35 C36 C37 -0.7(3) . . . . ? C34 C35 C36 C40 179.6(2) . . . . ? C35 C36 C37 C38 1.0(3) . . . . ? C40 C36 C37 C38 -179.2(2) . . . . ? C36 C37 C38 C33 0.2(3) . . . . ? C36 C37 C38 C41 179.8(2) . . . . ? C34 C33 C38 C37 -1.8(3) . . . . ? N3 C33 C38 C37 -174.9(2) . . . . ? C34 C33 C38 C41 178.7(2) . . . . ? N3 C33 C38 C41 5.6(3) . . . . ? C26 N4 C42 C43 -70.8(3) . . . . ? Mg1 N4 C42 C43 95.4(3) . . . . ? C26 N4 C42 C47 116.0(2) . . . . ? Mg1 N4 C42 C47 -77.9(3) . . . . ? C47 C42 C43 C44 -4.6(3) . . . . ? N4 C42 C43 C44 -177.9(2) . . . . ? C47 C42 C43 C48 171.2(2) . . . . ? N4 C42 C43 C48 -2.1(3) . . . . ? C42 C43 C44 C45 1.5(4) . . . . ? C48 C43 C44 C45 -174.4(2) . . . . ? C43 C44 C45 C46 2.1(3) . . . . ? C43 C44 C45 C49 -178.1(2) . . . . ? C44 C45 C46 C47 -2.4(3) . . . . ? C49 C45 C46 C47 177.7(2) . . . . ? C45 C46 C47 C42 -0.7(3) . . . . ? C45 C46 C47 C50 177.7(2) . . . . ? C43 C42 C47 C46 4.3(3) . . . . ? N4 C42 C47 C46 177.7(2) . . . . ? C43 C42 C47 C50 -174.1(2) . . . . ? N4 C42 C47 C50 -0.7(3) . . . . ? C54 O1 C51 C52 12.1(3) . . . . ? Mg1 O1 C51 C52 -161.78(15) . . . . ? O1 C51 C52 C53 -31.7(3) . . . . ? C51 C52 C53 C54 39.0(3) . . . . ? C51 O1 C54 C53 12.7(3) . . . . ? Mg1 O1 C54 C53 -173.09(16) . . . . ? C52 C53 C54 O1 -32.3(3) . . . . ? C60 C55 C56 C57 0.3(4) . . . . ? C55 C56 C57 C58 -0.5(4) . . . . ? C56 C57 C58 C59 0.8(4) . . . . ? C57 C58 C59 C60 -0.9(4) . . . . ? C58 C59 C60 C55 0.6(4) . . . . ? C56 C55 C60 C59 -0.3(4) . . . . ? _diffrn_measured_fraction_theta_max 0.985 _diffrn_reflns_theta_full 27.27 _diffrn_measured_fraction_theta_full 0.985 _refine_diff_density_max 0.686 _refine_diff_density_min -0.362 _refine_diff_density_rms 0.046 _database_code_depnum_ccdc_archive 'CCDC 951585' #==END data_2 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C62 H90 Mg N4, C6 H14' _chemical_formula_sum 'C68 H104 Mg N4' _chemical_formula_weight 1001.86 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 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' 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' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_space_group_name_Hall '-P 2ybc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 12.3036(2) _cell_length_b 24.7484(4) _cell_length_c 20.4769(4) _cell_angle_alpha 90.00 _cell_angle_beta 95.9387(17) _cell_angle_gamma 90.00 _cell_volume 6201.64(19) _cell_formula_units_Z 4 _cell_measurement_temperature 90(2) _cell_measurement_reflns_used 8571 _cell_measurement_theta_min 3.61 _cell_measurement_theta_max 74.43 _exptl_crystal_description tablet _exptl_crystal_colour colourless _exptl_crystal_size_min 0.1246 _exptl_crystal_size_mid 0.2437 _exptl_crystal_size_max 0.2874 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.073 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2208 _exptl_absorpt_coefficient_mu 0.547 _exptl_absorpt_correction_type gaussian _exptl_absorpt_correction_T_min 0.879 _exptl_absorpt_correction_T_max 1.293 _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET) (compiled Aug 3 2011,13:03:54) Numerical absorption correction based on gaussian integration over a multifaceted crystal model ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 90(2) _diffrn_radiation_wavelength 1.54184 _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_source 'SuperNova (Cu) X-ray Source' _diffrn_radiation_monochromator mirror _diffrn_measurement_device_type 'SuperNova, Single source at offset), Atlas' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 10.3613 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_%s 0 _diffrn_reflns_number 12380 _diffrn_reflns_av_R_equivalents 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0434 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_k_max 30 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_limit_l_max 25 _diffrn_reflns_theta_min 3.61 _diffrn_reflns_theta_max 74.60 _reflns_number_total 12380 _reflns_number_gt 9618 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET) (compiled Aug 3 2011,13:03:54) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET) (compiled Aug 3 2011,13:03:54) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET) (compiled Aug 3 2011,13:03:54) ; _computing_structure_solution 'SHELXs97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_molecular_graphics Olex2 _computing_publication_material 'enCIFer(Allen et al.,2004);PLATON(Spek,2003)' _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. Anisotropic displacement parameter restraints were applied to atoms C14, C15, C16, C17, C18 and C19 (two isopropyl groups) ; loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 0.406 0.710 0.475 240 43 'C6 H14' 2 0.406 0.789 0.975 240 43 'C6 H14' 3 0.594 0.211 0.025 240 43 'C6 H14' 4 0.594 0.289 0.525 240 43 'C6 H14' _platon_squeeze_details ; The unit cell contains four hexane molecules which have been treated as a diffuse contribution to the overall scattering without specific atom positions by SQUEEZE/PLATON. ; _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^)+(0.1163P)^2^+2.3775P] 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 12380 _refine_ls_number_parameters 620 _refine_ls_number_restraints 6 _refine_ls_R_factor_all 0.0894 _refine_ls_R_factor_gt 0.0723 _refine_ls_wR_factor_ref 0.2139 _refine_ls_wR_factor_gt 0.2013 _refine_ls_goodness_of_fit_ref 1.064 _refine_ls_restrained_S_all 1.064 _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 0.19042(5) 0.42543(3) 0.77908(3) 0.02729(17) Uani 1 1 d . . . N1 N 0.29127(14) 0.37742(7) 0.84295(8) 0.0310(4) Uani 1 1 d . . . N2 N 0.14041(14) 0.34671(7) 0.78599(8) 0.0293(4) Uani 1 1 d . . . N3 N 0.24063(14) 0.48083(7) 0.71303(8) 0.0290(4) Uani 1 1 d . . . N4 N 0.08121(15) 0.48778(7) 0.75570(8) 0.0313(4) Uani 1 1 d . . . C1 C 0.22999(17) 0.33441(8) 0.82632(10) 0.0297(4) Uani 1 1 d . . . C2 C 0.26283(19) 0.27688(9) 0.84756(12) 0.0379(5) Uani 1 1 d . . . H2 H 0.3357 0.2792 0.8717 0.046 Uiso 1 1 calc R . . C3 C 0.1890(3) 0.24925(10) 0.89299(13) 0.0494(6) Uani 1 1 d . . . H3A H 0.1160 0.2455 0.8705 0.059 Uiso 1 1 calc R . . H3B H 0.1843 0.2714 0.9317 0.059 Uiso 1 1 calc R . . C4 C 0.2338(4) 0.19314(13) 0.91382(18) 0.0724(10) Uani 1 1 d . . . H4A H 0.3038 0.1972 0.9398 0.087 Uiso 1 1 calc R . . H4B H 0.1840 0.1757 0.9410 0.087 Uiso 1 1 calc R . . C5 C 0.2476(4) 0.15770(12) 0.85466(19) 0.0744(10) Uani 1 1 d . . . H5A H 0.2812 0.1238 0.8693 0.089 Uiso 1 1 calc R . . H5B H 0.1765 0.1498 0.8317 0.089 Uiso 1 1 calc R . . C6 C 0.3177(3) 0.18514(12) 0.80820(18) 0.0662(9) Uani 1 1 d . . . H6A H 0.3205 0.1628 0.7695 0.079 Uiso 1 1 calc R . . H6B H 0.3916 0.1888 0.8294 0.079 Uiso 1 1 calc R . . C7 C 0.2735(2) 0.24102(10) 0.78747(14) 0.0468(6) Uani 1 1 d . . . H7A H 0.2025 0.2372 0.7625 0.056 Uiso 1 1 calc R . . H7B H 0.3224 0.2581 0.7594 0.056 Uiso 1 1 calc R . . C8 C 0.39277(18) 0.37627(9) 0.88369(11) 0.0355(5) Uani 1 1 d . . . C9 C 0.3940(2) 0.39266(11) 0.94973(11) 0.0433(6) Uani 1 1 d . . . C10 C 0.4943(2) 0.39487(13) 0.98832(14) 0.0560(7) Uani 1 1 d . . . H10 H 0.4959 0.4051 1.0321 0.067 Uiso 1 1 calc R . . C11 C 0.5908(2) 0.38236(14) 0.96345(15) 0.0612(8) Uani 1 1 d . . . H11 H 0.6566 0.3839 0.9902 0.073 Uiso 1 1 calc R . . C12 C 0.5891(2) 0.36759(15) 0.89883(16) 0.0605(8) Uani 1 1 d . . . H12 H 0.6546 0.3597 0.8820 0.073 Uiso 1 1 calc R . . C13 C 0.4910(2) 0.36413(13) 0.85752(14) 0.0495(6) Uani 1 1 d . . . C14 C 0.2901(3) 0.40687(16) 0.97922(14) 0.0636(7) Uani 1 1 d U . . H14 H 0.2315 0.4099 0.9432 0.076 Uiso 1 1 calc R . . C15 C 0.2977(3) 0.46071(14) 1.01582(17) 0.0691(8) Uani 1 1 d U . . H15A H 0.3508 0.4579 1.0535 0.104 Uiso 1 1 calc R . . H15B H 0.2277 0.4695 1.0298 0.104 Uiso 1 1 calc R . . H15C H 0.3194 0.4885 0.9872 0.104 Uiso 1 1 calc R . . C16 C 0.2581(5) 0.36294(18) 1.0255(3) 0.119(2) Uani 1 1 d U . . H16A H 0.2582 0.3286 1.0038 0.179 Uiso 1 1 calc R . . H16B H 0.1864 0.3703 1.0378 0.179 Uiso 1 1 calc R . . H16C H 0.3096 0.3623 1.0640 0.179 Uiso 1 1 calc R . . C17 C 0.4954(2) 0.35063(19) 0.78567(16) 0.0723(8) Uani 1 1 d U . . H17 H 0.4201 0.3470 0.7654 0.087 Uiso 1 1 calc R . . C18 C 0.5484(3) 0.3982(3) 0.75171(17) 0.0982(12) Uani 1 1 d U . . H18A H 0.5070 0.4306 0.7568 0.147 Uiso 1 1 calc R . . H18B H 0.5491 0.3904 0.7058 0.147 Uiso 1 1 calc R . . H18C H 0.6219 0.4033 0.7714 0.147 Uiso 1 1 calc R . . C19 C 0.5534(4) 0.2971(3) 0.7768(3) 0.1155(15) Uani 1 1 d U . . H19A H 0.6301 0.3011 0.7902 0.173 Uiso 1 1 calc R . . H19B H 0.5430 0.2866 0.7314 0.173 Uiso 1 1 calc R . . H19C H 0.5236 0.2698 0.8031 0.173 Uiso 1 1 calc R . . C20 C 0.04687(17) 0.31364(8) 0.77145(10) 0.0308(4) Uani 1 1 d . . . C21 C -0.03195(18) 0.30998(8) 0.81684(11) 0.0330(4) Uani 1 1 d . . . C22 C -0.12805(19) 0.28139(10) 0.79913(12) 0.0390(5) Uani 1 1 d . . . H22 H -0.1797 0.2784 0.8290 0.047 Uiso 1 1 calc R . . C23 C -0.1483(2) 0.25734(10) 0.73812(13) 0.0427(5) Uani 1 1 d . . . H23 H -0.2128 0.2383 0.7272 0.051 Uiso 1 1 calc R . . C24 C -0.0718(2) 0.26186(10) 0.69338(12) 0.0413(5) Uani 1 1 d . . . H24 H -0.0859 0.2458 0.6523 0.050 Uiso 1 1 calc R . . C25 C 0.02617(18) 0.29003(9) 0.70832(11) 0.0348(5) Uani 1 1 d . . . C26 C -0.01604(19) 0.33939(9) 0.88286(11) 0.0352(5) Uani 1 1 d . . . H26 H 0.0627 0.3433 0.8951 0.042 Uiso 1 1 calc R . . C27 C -0.0654(2) 0.39603(10) 0.87634(12) 0.0439(5) Uani 1 1 d . . . H27A H -0.0306 0.4161 0.8442 0.066 Uiso 1 1 calc R . . H27B H -0.0544 0.4142 0.9179 0.066 Uiso 1 1 calc R . . H27C H -0.1423 0.3934 0.8628 0.066 Uiso 1 1 calc R . . C28 C -0.0639(2) 0.30861(11) 0.93823(12) 0.0466(6) Uani 1 1 d . . . H28A H -0.1421 0.3083 0.9303 0.070 Uiso 1 1 calc R . . H28B H -0.0424 0.3261 0.9794 0.070 Uiso 1 1 calc R . . H28C H -0.0370 0.2722 0.9397 0.070 Uiso 1 1 calc R . . C29 C 0.10369(19) 0.29750(9) 0.65589(11) 0.0379(5) Uani 1 1 d . . . H29 H 0.1740 0.3099 0.6776 0.045 Uiso 1 1 calc R . . C30 C 0.1241(3) 0.24590(12) 0.61846(15) 0.0561(7) Uani 1 1 d . . . H30A H 0.1473 0.2178 0.6490 0.084 Uiso 1 1 calc R . . H30B H 0.1800 0.2523 0.5899 0.084 Uiso 1 1 calc R . . H30C H 0.0579 0.2351 0.5928 0.084 Uiso 1 1 calc R . . C31 C 0.0593(2) 0.34164(11) 0.60823(12) 0.0460(6) Uani 1 1 d . . . H31A H -0.0122 0.3317 0.5887 0.069 Uiso 1 1 calc R . . H31B H 0.1072 0.3459 0.5745 0.069 Uiso 1 1 calc R . . H31C H 0.0550 0.3751 0.6316 0.069 Uiso 1 1 calc R . . C32 C 0.14626(17) 0.50819(8) 0.71347(9) 0.0275(4) Uani 1 1 d . . . C33 C 0.1104(2) 0.55478(9) 0.66773(11) 0.0364(5) Uani 1 1 d . . . H33 H 0.0365 0.5631 0.6786 0.044 Uiso 1 1 calc R . . C34 C 0.1686(3) 0.60748(12) 0.67613(16) 0.0648(8) Uani 1 1 d . . . H34A H 0.2411 0.6044 0.6618 0.078 Uiso 1 1 calc R . . H34B H 0.1761 0.6180 0.7220 0.078 Uiso 1 1 calc R . . C35 C 0.1005(4) 0.65078(11) 0.63391(15) 0.0779(12) Uani 1 1 d . . . H35A H 0.0282 0.6538 0.6485 0.093 Uiso 1 1 calc R . . H35B H 0.1360 0.6857 0.6393 0.093 Uiso 1 1 calc R . . C36 C 0.0910(4) 0.63411(14) 0.56134(16) 0.0727(10) Uani 1 1 d . . . H36A H 0.0473 0.6605 0.5353 0.087 Uiso 1 1 calc R . . H36B H 0.1631 0.6334 0.5462 0.087 Uiso 1 1 calc R . . C37 C 0.0399(3) 0.58020(11) 0.55193(12) 0.0508(6) Uani 1 1 d . . . H37A H 0.0428 0.5692 0.5067 0.061 Uiso 1 1 calc R . . H37B H -0.0365 0.5830 0.5594 0.061 Uiso 1 1 calc R . . C38 C 0.0927(2) 0.53684(9) 0.59626(11) 0.0408(5) Uani 1 1 d . . . H38A H 0.1626 0.5272 0.5815 0.049 Uiso 1 1 calc R . . H38B H 0.0468 0.5049 0.5930 0.049 Uiso 1 1 calc R . . C39 C 0.33371(17) 0.50067(9) 0.68456(10) 0.0307(4) Uani 1 1 d . . . C40 C 0.39976(19) 0.54070(9) 0.71799(11) 0.0365(5) Uani 1 1 d . . . C41 C 0.4932(2) 0.55755(11) 0.69116(13) 0.0440(5) Uani 1 1 d . . . H41 H 0.5368 0.5843 0.7124 0.053 Uiso 1 1 calc R . . C42 C 0.5228(2) 0.53558(11) 0.63373(13) 0.0442(5) Uani 1 1 d . . . H42 H 0.5850 0.5479 0.6161 0.053 Uiso 1 1 calc R . . C43 C 0.45973(19) 0.49529(11) 0.60248(12) 0.0406(5) Uani 1 1 d . . . H43 H 0.4812 0.4799 0.5644 0.049 Uiso 1 1 calc R . . C44 C 0.36479(18) 0.47719(9) 0.62676(10) 0.0329(4) Uani 1 1 d . . . C45 C 0.3717(2) 0.56244(12) 0.78411(13) 0.0494(6) Uani 1 1 d . . . H45 H 0.2918 0.5632 0.7829 0.059 Uiso 1 1 calc R . . C46 C 0.4134(3) 0.61964(14) 0.79891(18) 0.0709(10) Uani 1 1 d . . . H46A H 0.4917 0.6192 0.8069 0.106 Uiso 1 1 calc R . . H46B H 0.3831 0.6331 0.8371 0.106 Uiso 1 1 calc R . . H46C H 0.3917 0.6426 0.7621 0.106 Uiso 1 1 calc R . . C47 C 0.4152(3) 0.52382(15) 0.83939(14) 0.0644(9) Uani 1 1 d . . . H47A H 0.3864 0.4882 0.8302 0.097 Uiso 1 1 calc R . . H47B H 0.3927 0.5363 0.8803 0.097 Uiso 1 1 calc R . . H47C H 0.4935 0.5227 0.8422 0.097 Uiso 1 1 calc R . . C48 C 0.29833(19) 0.43160(9) 0.59240(11) 0.0359(5) Uani 1 1 d . . . H48 H 0.2244 0.4336 0.6060 0.043 Uiso 1 1 calc R . . C49 C 0.2885(3) 0.43663(12) 0.51831(12) 0.0532(7) Uani 1 1 d . . . H49A H 0.2645 0.4724 0.5058 0.080 Uiso 1 1 calc R . . H49B H 0.2364 0.4108 0.4993 0.080 Uiso 1 1 calc R . . H49C H 0.3583 0.4299 0.5029 0.080 Uiso 1 1 calc R . . C50 C 0.3457(2) 0.37706(10) 0.61416(14) 0.0481(6) Uani 1 1 d . . . H50A H 0.4205 0.3751 0.6048 0.072 Uiso 1 1 calc R . . H50B H 0.3044 0.3489 0.5909 0.072 Uiso 1 1 calc R . . H50C H 0.3422 0.3728 0.6605 0.072 Uiso 1 1 calc R . . C51 C -0.02198(19) 0.51015(9) 0.76718(11) 0.0351(5) Uani 1 1 d . . . C52 C -0.11895(19) 0.49381(10) 0.73001(11) 0.0385(5) Uani 1 1 d . . . C53 C -0.2190(2) 0.51396(12) 0.74633(13) 0.0489(6) Uani 1 1 d . . . H53 H -0.2834 0.5028 0.7223 0.059 Uiso 1 1 calc R . . C54 C -0.2237(2) 0.54992(14) 0.79724(14) 0.0579(8) Uani 1 1 d . . . H54 H -0.2907 0.5634 0.8071 0.069 Uiso 1 1 calc R . . C55 C -0.1288(3) 0.56582(12) 0.83347(13) 0.0529(7) Uani 1 1 d . . . H55 H -0.1326 0.5901 0.8678 0.063 Uiso 1 1 calc R . . C56 C -0.0264(2) 0.54637(10) 0.82007(12) 0.0415(5) Uani 1 1 d . . . C57 C -0.11939(19) 0.45454(11) 0.67320(12) 0.0414(5) Uani 1 1 d . . . H57 H -0.0432 0.4478 0.6657 0.050 Uiso 1 1 calc R . . C58 C -0.1774(3) 0.47781(13) 0.61016(13) 0.0545(7) Uani 1 1 d . . . H58A H -0.2544 0.4802 0.6140 0.082 Uiso 1 1 calc R . . H58B H -0.1654 0.4547 0.5739 0.082 Uiso 1 1 calc R . . H58C H -0.1492 0.5132 0.6027 0.082 Uiso 1 1 calc R . . C59 C -0.1705(2) 0.40055(12) 0.68827(15) 0.0514(6) Uani 1 1 d . . . H59A H -0.1289 0.3842 0.7253 0.077 Uiso 1 1 calc R . . H59B H -0.1706 0.3772 0.6508 0.077 Uiso 1 1 calc R . . H59C H -0.2442 0.4062 0.6982 0.077 Uiso 1 1 calc R . . C60 C 0.0752(2) 0.56296(11) 0.86346(13) 0.0467(6) Uani 1 1 d . . . H60 H 0.1387 0.5474 0.8451 0.056 Uiso 1 1 calc R . . C61 C 0.0902(4) 0.62368(13) 0.86712(18) 0.0736(10) Uani 1 1 d . . . H61A H 0.0888 0.6381 0.8235 0.110 Uiso 1 1 calc R . . H61B H 0.1590 0.6320 0.8915 0.110 Uiso 1 1 calc R . . H61C H 0.0321 0.6394 0.8887 0.110 Uiso 1 1 calc R . . C62 C 0.0735(3) 0.54151(16) 0.93330(17) 0.0719(9) Uani 1 1 d . . . H62A H 0.0127 0.5569 0.9525 0.108 Uiso 1 1 calc R . . H62B H 0.1403 0.5513 0.9591 0.108 Uiso 1 1 calc R . . H62C H 0.0665 0.5029 0.9322 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 0.0277(3) 0.0276(3) 0.0259(3) 0.0013(2) -0.0007(2) -0.0009(2) N1 0.0288(8) 0.0358(9) 0.0276(8) 0.0000(7) -0.0007(7) 0.0033(7) N2 0.0262(8) 0.0293(8) 0.0315(8) 0.0001(7) -0.0011(7) 0.0002(6) N3 0.0320(8) 0.0297(8) 0.0256(8) -0.0002(6) 0.0040(7) -0.0029(7) N4 0.0337(9) 0.0311(8) 0.0298(8) 0.0054(7) 0.0059(7) 0.0022(7) C1 0.0281(9) 0.0321(10) 0.0285(9) 0.0012(8) 0.0008(8) 0.0038(8) C2 0.0348(11) 0.0345(11) 0.0428(12) 0.0035(9) -0.0038(9) 0.0088(9) C3 0.0650(17) 0.0370(12) 0.0468(14) 0.0112(10) 0.0085(12) 0.0144(11) C4 0.101(3) 0.0476(16) 0.069(2) 0.0237(15) 0.0124(19) 0.0299(17) C5 0.104(3) 0.0347(14) 0.085(2) 0.0165(14) 0.012(2) 0.0286(16) C6 0.074(2) 0.0466(15) 0.077(2) -0.0026(14) 0.0056(17) 0.0295(15) C7 0.0472(13) 0.0401(12) 0.0531(14) -0.0005(11) 0.0051(11) 0.0167(11) C8 0.0310(10) 0.0395(11) 0.0344(11) 0.0056(9) -0.0039(9) -0.0036(9) C9 0.0451(13) 0.0503(13) 0.0321(11) 0.0033(10) -0.0070(10) -0.0105(11) C10 0.0523(15) 0.0715(18) 0.0401(14) 0.0054(13) -0.0144(12) -0.0155(14) C11 0.0426(14) 0.077(2) 0.0579(17) 0.0128(15) -0.0242(13) -0.0115(14) C12 0.0294(12) 0.086(2) 0.0640(18) 0.0094(16) -0.0075(12) 0.0009(13) C13 0.0292(11) 0.0697(17) 0.0482(14) 0.0020(12) -0.0032(10) 0.0049(11) C14 0.0535(16) 0.103(2) 0.0342(13) -0.0168(12) 0.0017(11) -0.0161(16) C15 0.083(2) 0.0608(13) 0.0639(19) 0.0116(13) 0.0126(17) 0.0067(16) C16 0.173(5) 0.0744(18) 0.129(4) -0.045(2) 0.109(4) -0.055(3) C17 0.0271(12) 0.136(3) 0.0542(16) -0.0124(17) 0.0035(11) 0.0139(14) C18 0.0414(16) 0.206(4) 0.0487(17) 0.009(2) 0.0098(14) -0.018(2) C19 0.062(2) 0.178(3) 0.106(3) -0.056(3) 0.002(2) 0.049(3) C20 0.0304(10) 0.0267(9) 0.0344(10) 0.0012(8) -0.0003(8) 0.0007(8) C21 0.0325(10) 0.0303(10) 0.0358(11) 0.0042(8) 0.0015(8) -0.0015(8) C22 0.0332(11) 0.0395(11) 0.0446(12) 0.0047(10) 0.0065(9) -0.0049(9) C23 0.0363(11) 0.0411(12) 0.0496(13) 0.0013(10) -0.0007(10) -0.0110(10) C24 0.0416(12) 0.0398(12) 0.0410(12) -0.0051(10) -0.0022(10) -0.0075(10) C25 0.0365(11) 0.0298(10) 0.0376(11) -0.0016(8) 0.0015(9) -0.0016(8) C26 0.0390(11) 0.0340(10) 0.0330(11) 0.0031(8) 0.0053(9) -0.0015(9) C27 0.0554(14) 0.0377(12) 0.0395(12) 0.0013(10) 0.0088(11) 0.0029(11) C28 0.0556(15) 0.0457(13) 0.0389(12) 0.0064(10) 0.0078(11) -0.0025(11) C29 0.0363(11) 0.0394(11) 0.0372(11) -0.0060(9) 0.0006(9) -0.0045(9) C30 0.0658(17) 0.0504(15) 0.0541(16) -0.0177(12) 0.0161(13) -0.0049(13) C31 0.0434(13) 0.0572(15) 0.0372(12) 0.0030(11) 0.0031(10) -0.0042(11) C32 0.0324(10) 0.0257(9) 0.0241(9) -0.0026(7) 0.0012(7) -0.0031(7) C33 0.0505(13) 0.0294(10) 0.0293(10) 0.0029(8) 0.0043(9) 0.0041(9) C34 0.093(2) 0.0459(15) 0.0533(17) 0.0001(13) -0.0037(16) -0.0032(15) C35 0.153(4) 0.0296(12) 0.0454(15) 0.0028(11) -0.0148(19) 0.0061(17) C36 0.109(3) 0.0530(17) 0.0542(18) 0.0110(14) 0.0011(18) 0.0069(18) C37 0.0766(19) 0.0445(13) 0.0301(11) 0.0052(10) 0.0003(12) 0.0116(13) C38 0.0583(14) 0.0330(11) 0.0300(11) -0.0021(9) -0.0010(10) 0.0069(10) C39 0.0316(10) 0.0341(10) 0.0262(9) 0.0005(8) 0.0012(8) -0.0017(8) C40 0.0353(11) 0.0400(11) 0.0339(11) -0.0040(9) 0.0028(9) -0.0079(9) C41 0.0383(12) 0.0482(13) 0.0449(13) -0.0014(10) 0.0017(10) -0.0125(10) C42 0.0343(11) 0.0536(14) 0.0456(13) 0.0047(11) 0.0091(10) -0.0067(10) C43 0.0376(11) 0.0520(13) 0.0334(11) -0.0014(10) 0.0087(9) 0.0005(10) C44 0.0332(10) 0.0370(11) 0.0287(10) 0.0005(8) 0.0047(8) 0.0007(9) C45 0.0497(14) 0.0564(15) 0.0426(13) -0.0189(11) 0.0072(11) -0.0211(12) C46 0.082(2) 0.0664(19) 0.067(2) -0.0311(16) 0.0228(17) -0.0365(18) C47 0.0697(19) 0.086(2) 0.0362(13) -0.0091(14) -0.0007(13) -0.0284(17) C48 0.0378(11) 0.0400(11) 0.0298(10) -0.0052(9) 0.0039(9) -0.0005(9) C49 0.0707(18) 0.0562(15) 0.0321(12) -0.0043(11) 0.0026(12) -0.0087(14) C50 0.0436(13) 0.0417(13) 0.0580(16) -0.0001(11) 0.0000(11) -0.0005(10) C51 0.0374(11) 0.0367(11) 0.0328(11) 0.0111(9) 0.0107(9) 0.0064(9) C52 0.0356(11) 0.0465(12) 0.0344(11) 0.0125(9) 0.0083(9) 0.0052(9) C53 0.0348(12) 0.0693(17) 0.0439(13) 0.0127(12) 0.0103(10) 0.0125(12) C54 0.0463(14) 0.080(2) 0.0505(15) 0.0140(14) 0.0185(12) 0.0269(14) C55 0.0600(16) 0.0614(16) 0.0402(13) 0.0046(12) 0.0196(12) 0.0200(13) C56 0.0494(13) 0.0420(12) 0.0353(11) 0.0088(9) 0.0146(10) 0.0093(10) C57 0.0314(11) 0.0512(13) 0.0420(12) 0.0058(10) 0.0061(9) 0.0039(10) C58 0.0602(17) 0.0621(16) 0.0414(14) 0.0074(12) 0.0062(12) 0.0099(14) C59 0.0405(13) 0.0582(16) 0.0552(15) 0.0095(13) 0.0025(11) -0.0016(12) C60 0.0558(15) 0.0434(13) 0.0426(13) -0.0031(10) 0.0138(11) 0.0018(11) C61 0.110(3) 0.0476(16) 0.063(2) -0.0043(14) 0.0098(19) -0.0033(18) C62 0.078(2) 0.078(2) 0.0559(18) 0.0193(16) -0.0096(16) -0.0083(18) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Mg1 N2 2.0523(18) . ? Mg1 N3 2.0649(18) . ? Mg1 N4 2.0694(19) . ? Mg1 N1 2.0798(18) . ? Mg1 C32 2.479(2) . ? Mg1 C1 2.480(2) . ? N1 C1 1.328(3) . ? N1 C8 1.429(3) . ? N2 C1 1.342(3) . ? N2 C20 1.418(3) . ? N3 C32 1.345(3) . ? N3 C39 1.425(3) . ? N4 C32 1.337(3) . ? N4 C51 1.427(3) . ? C1 C2 1.531(3) . ? C2 C3 1.528(4) . ? C2 C7 1.534(4) . ? C2 H2 0.9800 . ? C3 C4 1.538(4) . ? C3 H3A 0.9700 . ? C3 H3B 0.9700 . ? C4 C5 1.519(5) . ? C4 H4A 0.9700 . ? C4 H4B 0.9700 . ? C5 C6 1.510(5) . ? C5 H5A 0.9700 . ? C5 H5B 0.9700 . ? C6 C7 1.530(4) . ? C6 H6A 0.9700 . ? C6 H6B 0.9700 . ? C7 H7A 0.9700 . ? C7 H7B 0.9700 . ? C8 C13 1.404(4) . ? C8 C9 1.410(3) . ? C9 C10 1.395(4) . ? C9 C14 1.511(4) . ? C10 C11 1.374(5) . ? C10 H10 0.9300 . ? C11 C12 1.371(5) . ? C11 H11 0.9300 . ? C12 C13 1.403(4) . ? C12 H12 0.9300 . ? C13 C17 1.515(4) . ? C14 C16 1.520(6) . ? C14 C15 1.527(5) . ? C14 H14 0.9800 . ? C15 H15A 0.9600 . ? C15 H15B 0.9600 . ? C15 H15C 0.9600 . ? C16 H16A 0.9600 . ? C16 H16B 0.9600 . ? C16 H16C 0.9600 . ? C17 C19 1.525(6) . ? C17 C18 1.546(7) . ? C17 H17 0.9800 . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? C19 H19A 0.9600 . ? C19 H19B 0.9600 . ? C19 H19C 0.9600 . ? C20 C21 1.414(3) . ? C20 C25 1.417(3) . ? C21 C22 1.393(3) . ? C21 C26 1.530(3) . ? C22 C23 1.383(4) . ? C22 H22 0.9300 . ? C23 C24 1.384(4) . ? C23 H23 0.9300 . ? C24 C25 1.399(3) . ? C24 H24 0.9300 . ? C25 C29 1.519(3) . ? C26 C27 1.528(3) . ? C26 C28 1.533(3) . ? C26 H26 0.9800 . ? C27 H27A 0.9600 . ? C27 H27B 0.9600 . ? C27 H27C 0.9600 . ? C28 H28A 0.9600 . ? C28 H28B 0.9600 . ? C28 H28C 0.9600 . ? C29 C30 1.524(3) . ? C29 C31 1.528(4) . ? C29 H29 0.9800 . ? C30 H30A 0.9600 . ? C30 H30B 0.9600 . ? C30 H30C 0.9600 . ? C31 H31A 0.9600 . ? C31 H31B 0.9600 . ? C31 H31C 0.9600 . ? C32 C33 1.522(3) . ? C33 C34 1.490(4) . ? C33 C38 1.523(3) . ? C33 H33 0.9800 . ? C34 C35 1.565(4) . ? C34 H34A 0.9700 . ? C34 H34B 0.9700 . ? C35 C36 1.535(5) . ? C35 H35A 0.9700 . ? C35 H35B 0.9700 . ? C36 C37 1.479(5) . ? C36 H36A 0.9700 . ? C36 H36B 0.9700 . ? C37 C38 1.508(3) . ? C37 H37A 0.9700 . ? C37 H37B 0.9700 . ? C38 H38A 0.9700 . ? C38 H38B 0.9700 . ? C39 C44 1.406(3) . ? C39 C40 1.412(3) . ? C40 C41 1.389(3) . ? C40 C45 1.529(3) . ? C41 C42 1.378(4) . ? C41 H41 0.9300 . ? C42 C43 1.380(4) . ? C42 H42 0.9300 . ? C43 C44 1.390(3) . ? C43 H43 0.9300 . ? C44 C48 1.523(3) . ? C45 C46 1.526(4) . ? C45 C47 1.535(5) . ? C45 H45 0.9800 . ? C46 H46A 0.9600 . ? C46 H46B 0.9600 . ? C46 H46C 0.9600 . ? C47 H47A 0.9600 . ? C47 H47B 0.9600 . ? C47 H47C 0.9600 . ? C48 C49 1.514(3) . ? C48 C50 1.519(3) . ? C48 H48 0.9800 . ? C49 H49A 0.9600 . ? C49 H49B 0.9600 . ? C49 H49C 0.9600 . ? C50 H50A 0.9600 . ? C50 H50B 0.9600 . ? C50 H50C 0.9600 . ? C51 C52 1.407(3) . ? C51 C56 1.411(3) . ? C52 C53 1.400(3) . ? C52 C57 1.515(4) . ? C53 C54 1.377(4) . ? C53 H53 0.9300 . ? C54 C55 1.375(5) . ? C54 H54 0.9300 . ? C55 C56 1.402(4) . ? C55 H55 0.9300 . ? C56 C60 1.514(4) . ? C57 C58 1.522(4) . ? C57 C59 1.522(4) . ? C57 H57 0.9800 . ? C58 H58A 0.9600 . ? C58 H58B 0.9600 . ? C58 H58C 0.9600 . ? C59 H59A 0.9600 . ? C59 H59B 0.9600 . ? C59 H59C 0.9600 . ? C60 C61 1.515(4) . ? C60 C62 1.528(4) . ? C60 H60 0.9800 . ? C61 H61A 0.9600 . ? C61 H61B 0.9600 . ? C61 H61C 0.9600 . ? C62 H62A 0.9600 . ? C62 H62B 0.9600 . ? C62 H62C 0.9600 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N2 Mg1 N3 141.96(8) . . ? N2 Mg1 N4 122.12(8) . . ? N3 Mg1 N4 65.45(7) . . ? N2 Mg1 N1 65.04(7) . . ? N3 Mg1 N1 126.28(8) . . ? N4 Mg1 N1 154.46(8) . . ? N2 Mg1 C32 140.47(7) . . ? N3 Mg1 C32 32.86(7) . . ? N4 Mg1 C32 32.63(7) . . ? N1 Mg1 C32 153.62(8) . . ? N2 Mg1 C1 32.75(7) . . ? N3 Mg1 C1 143.00(8) . . ? N4 Mg1 C1 149.79(8) . . ? N1 Mg1 C1 32.39(7) . . ? C32 Mg1 C1 170.12(7) . . ? C1 N1 C8 124.92(18) . . ? C1 N1 Mg1 90.61(12) . . ? C8 N1 Mg1 143.82(15) . . ? C1 N2 C20 126.53(18) . . ? C1 N2 Mg1 91.42(13) . . ? C20 N2 Mg1 140.87(13) . . ? C32 N3 C39 124.06(17) . . ? C32 N3 Mg1 90.74(12) . . ? C39 N3 Mg1 143.55(14) . . ? C32 N4 C51 124.23(17) . . ? C32 N4 Mg1 90.77(13) . . ? C51 N4 Mg1 144.97(14) . . ? N1 C1 N2 112.60(18) . . ? N1 C1 C2 123.12(18) . . ? N2 C1 C2 124.17(19) . . ? N1 C1 Mg1 57.00(10) . . ? N2 C1 Mg1 55.83(10) . . ? C2 C1 Mg1 172.37(16) . . ? C3 C2 C1 115.68(19) . . ? C3 C2 C7 109.6(2) . . ? C1 C2 C7 110.62(19) . . ? C3 C2 H2 106.8 . . ? C1 C2 H2 106.8 . . ? C7 C2 H2 106.8 . . ? C2 C3 C4 110.8(2) . . ? C2 C3 H3A 109.5 . . ? C4 C3 H3A 109.5 . . ? C2 C3 H3B 109.5 . . ? C4 C3 H3B 109.5 . . ? H3A C3 H3B 108.1 . . ? C5 C4 C3 111.5(3) . . ? C5 C4 H4A 109.3 . . ? C3 C4 H4A 109.3 . . ? C5 C4 H4B 109.3 . . ? C3 C4 H4B 109.3 . . ? H4A C4 H4B 108.0 . . ? C6 C5 C4 111.2(3) . . ? C6 C5 H5A 109.4 . . ? C4 C5 H5A 109.4 . . ? C6 C5 H5B 109.4 . . ? C4 C5 H5B 109.4 . . ? H5A C5 H5B 108.0 . . ? C5 C6 C7 111.8(3) . . ? C5 C6 H6A 109.3 . . ? C7 C6 H6A 109.3 . . ? C5 C6 H6B 109.3 . . ? C7 C6 H6B 109.3 . . ? H6A C6 H6B 107.9 . . ? C6 C7 C2 111.0(2) . . ? C6 C7 H7A 109.4 . . ? C2 C7 H7A 109.4 . . ? C6 C7 H7B 109.4 . . ? C2 C7 H7B 109.4 . . ? H7A C7 H7B 108.0 . . ? C13 C8 C9 120.2(2) . . ? C13 C8 N1 121.1(2) . . ? C9 C8 N1 118.5(2) . . ? C10 C9 C8 118.4(3) . . ? C10 C9 C14 120.0(2) . . ? C8 C9 C14 121.6(2) . . ? C11 C10 C9 121.9(3) . . ? C11 C10 H10 119.1 . . ? C9 C10 H10 119.1 . . ? C12 C11 C10 119.4(2) . . ? C12 C11 H11 120.3 . . ? C10 C11 H11 120.3 . . ? C11 C12 C13 121.7(3) . . ? C11 C12 H12 119.2 . . ? C13 C12 H12 119.2 . . ? C12 C13 C8 118.5(3) . . ? C12 C13 C17 119.0(3) . . ? C8 C13 C17 122.4(2) . . ? C9 C14 C16 111.5(3) . . ? C9 C14 C15 112.8(3) . . ? C16 C14 C15 109.0(3) . . ? C9 C14 H14 107.8 . . ? C16 C14 H14 107.8 . . ? C15 C14 H14 107.8 . . ? C14 C15 H15A 109.5 . . ? C14 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C14 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C14 C16 H16A 109.5 . . ? C14 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C14 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C13 C17 C19 111.8(3) . . ? C13 C17 C18 109.2(3) . . ? C19 C17 C18 112.6(4) . . ? C13 C17 H17 107.7 . . ? C19 C17 H17 107.7 . . ? C18 C17 H17 107.7 . . ? C17 C18 H18A 109.5 . . ? C17 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C17 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C17 C19 H19A 109.5 . . ? C17 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C17 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? C21 C20 C25 120.16(19) . . ? C21 C20 N2 119.73(19) . . ? C25 C20 N2 119.64(19) . . ? C22 C21 C20 118.9(2) . . ? C22 C21 C26 119.9(2) . . ? C20 C21 C26 121.11(19) . . ? C23 C22 C21 121.5(2) . . ? C23 C22 H22 119.2 . . ? C21 C22 H22 119.2 . . ? C22 C23 C24 119.4(2) . . ? C22 C23 H23 120.3 . . ? C24 C23 H23 120.3 . . ? C23 C24 C25 121.7(2) . . ? C23 C24 H24 119.2 . . ? C25 C24 H24 119.2 . . ? C24 C25 C20 118.3(2) . . ? C24 C25 C29 119.7(2) . . ? C20 C25 C29 121.85(19) . . ? C27 C26 C21 110.22(18) . . ? C27 C26 C28 109.9(2) . . ? C21 C26 C28 113.16(19) . . ? C27 C26 H26 107.8 . . ? C21 C26 H26 107.8 . . ? C28 C26 H26 107.8 . . ? C26 C27 H27A 109.5 . . ? C26 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C26 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C26 C28 H28A 109.5 . . ? C26 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C26 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C25 C29 C30 113.7(2) . . ? C25 C29 C31 109.2(2) . . ? C30 C29 C31 110.2(2) . . ? C25 C29 H29 107.9 . . ? C30 C29 H29 107.9 . . ? C31 C29 H29 107.9 . . ? C29 C30 H30A 109.5 . . ? C29 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C29 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C29 C31 H31A 109.5 . . ? C29 C31 H31B 109.5 . . ? H31A C31 H31B 109.5 . . ? C29 C31 H31C 109.5 . . ? H31A C31 H31C 109.5 . . ? H31B C31 H31C 109.5 . . ? N4 C32 N3 112.90(17) . . ? N4 C32 C33 121.96(19) . . ? N3 C32 C33 124.97(19) . . ? N4 C32 Mg1 56.59(10) . . ? N3 C32 Mg1 56.40(10) . . ? C33 C32 Mg1 173.20(15) . . ? C34 C33 C32 119.1(2) . . ? C34 C33 C38 112.7(2) . . ? C32 C33 C38 111.96(18) . . ? C34 C33 H33 103.7 . . ? C32 C33 H33 103.7 . . ? C38 C33 H33 103.7 . . ? C33 C34 C35 108.2(3) . . ? C33 C34 H34A 110.1 . . ? C35 C34 H34A 110.1 . . ? C33 C34 H34B 110.1 . . ? C35 C34 H34B 110.1 . . ? H34A C34 H34B 108.4 . . ? C36 C35 C34 109.5(3) . . ? C36 C35 H35A 109.8 . . ? C34 C35 H35A 109.8 . . ? C36 C35 H35B 109.8 . . ? C34 C35 H35B 109.8 . . ? H35A C35 H35B 108.2 . . ? C37 C36 C35 110.9(3) . . ? C37 C36 H36A 109.5 . . ? C35 C36 H36A 109.5 . . ? C37 C36 H36B 109.5 . . ? C35 C36 H36B 109.5 . . ? H36A C36 H36B 108.0 . . ? C36 C37 C38 114.4(3) . . ? C36 C37 H37A 108.7 . . ? C38 C37 H37A 108.7 . . ? C36 C37 H37B 108.7 . . ? C38 C37 H37B 108.7 . . ? H37A C37 H37B 107.6 . . ? C37 C38 C33 112.37(19) . . ? C37 C38 H38A 109.1 . . ? C33 C38 H38A 109.1 . . ? C37 C38 H38B 109.1 . . ? C33 C38 H38B 109.1 . . ? H38A C38 H38B 107.9 . . ? C44 C39 C40 120.3(2) . . ? C44 C39 N3 120.12(19) . . ? C40 C39 N3 119.33(19) . . ? C41 C40 C39 118.5(2) . . ? C41 C40 C45 121.1(2) . . ? C39 C40 C45 120.3(2) . . ? C42 C41 C40 121.5(2) . . ? C42 C41 H41 119.3 . . ? C40 C41 H41 119.3 . . ? C41 C42 C43 119.7(2) . . ? C41 C42 H42 120.2 . . ? C43 C42 H42 120.2 . . ? C42 C43 C44 121.4(2) . . ? C42 C43 H43 119.3 . . ? C44 C43 H43 119.3 . . ? C43 C44 C39 118.7(2) . . ? C43 C44 C48 120.3(2) . . ? C39 C44 C48 121.02(19) . . ? C46 C45 C40 113.6(2) . . ? C46 C45 C47 110.3(2) . . ? C40 C45 C47 109.9(2) . . ? C46 C45 H45 107.6 . . ? C40 C45 H45 107.6 . . ? C47 C45 H45 107.6 . . ? C45 C46 H46A 109.5 . . ? C45 C46 H46B 109.5 . . ? H46A C46 H46B 109.5 . . ? C45 C46 H46C 109.5 . . ? H46A C46 H46C 109.5 . . ? H46B C46 H46C 109.5 . . ? C45 C47 H47A 109.5 . . ? C45 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? C45 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? C49 C48 C50 110.8(2) . . ? C49 C48 C44 112.7(2) . . ? C50 C48 C44 110.58(19) . . ? C49 C48 H48 107.5 . . ? C50 C48 H48 107.5 . . ? C44 C48 H48 107.5 . . ? C48 C49 H49A 109.5 . . ? C48 C49 H49B 109.5 . . ? H49A C49 H49B 109.5 . . ? C48 C49 H49C 109.5 . . ? H49A C49 H49C 109.5 . . ? H49B C49 H49C 109.5 . . ? C48 C50 H50A 109.5 . . ? C48 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? C48 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? C52 C51 C56 120.0(2) . . ? C52 C51 N4 121.2(2) . . ? C56 C51 N4 118.6(2) . . ? C53 C52 C51 119.1(2) . . ? C53 C52 C57 118.6(2) . . ? C51 C52 C57 122.4(2) . . ? C54 C53 C52 121.2(3) . . ? C54 C53 H53 119.4 . . ? C52 C53 H53 119.4 . . ? C55 C54 C53 119.6(2) . . ? C55 C54 H54 120.2 . . ? C53 C54 H54 120.2 . . ? C54 C55 C56 121.8(3) . . ? C54 C55 H55 119.1 . . ? C56 C55 H55 119.1 . . ? C55 C56 C51 118.4(3) . . ? C55 C56 C60 119.8(2) . . ? C51 C56 C60 121.8(2) . . ? C52 C57 C58 111.9(2) . . ? C52 C57 C59 112.1(2) . . ? C58 C57 C59 109.7(2) . . ? C52 C57 H57 107.7 . . ? C58 C57 H57 107.7 . . ? C59 C57 H57 107.7 . . ? C57 C58 H58A 109.5 . . ? C57 C58 H58B 109.5 . . ? H58A C58 H58B 109.5 . . ? C57 C58 H58C 109.5 . . ? H58A C58 H58C 109.5 . . ? H58B C58 H58C 109.5 . . ? C57 C59 H59A 109.5 . . ? C57 C59 H59B 109.5 . . ? H59A C59 H59B 109.5 . . ? C57 C59 H59C 109.5 . . ? H59A C59 H59C 109.5 . . ? H59B C59 H59C 109.5 . . ? C56 C60 C61 112.7(3) . . ? C56 C60 C62 111.4(2) . . ? C61 C60 C62 108.2(3) . . ? C56 C60 H60 108.1 . . ? C61 C60 H60 108.1 . . ? C62 C60 H60 108.1 . . ? C60 C61 H61A 109.5 . . ? C60 C61 H61B 109.5 . . ? H61A C61 H61B 109.5 . . ? C60 C61 H61C 109.5 . . ? H61A C61 H61C 109.5 . . ? H61B C61 H61C 109.5 . . ? C60 C62 H62A 109.5 . . ? C60 C62 H62B 109.5 . . ? H62A C62 H62B 109.5 . . ? C60 C62 H62C 109.5 . . ? H62A C62 H62C 109.5 . . ? H62B C62 H62C 109.5 . . ? _diffrn_measured_fraction_theta_max 0.975 _diffrn_reflns_theta_full 74.60 _diffrn_measured_fraction_theta_full 0.975 _refine_diff_density_max 1.470 _refine_diff_density_min -0.453 _refine_diff_density_rms 0.054 _database_code_depnum_ccdc_archive 'CCDC 951586' #==END data_3 _refine_special_details ; Hydrogens were placed in calculated positions and refined using a riding model. Methyl groups were refined as rigid rotors. Examination of the difference map showed that three methyls (C23, C40 & C49) had alternative possible positions for the hydrogens. These were placed in calculated positions with 50:50 occupancy; the two positions were then allowed to refine as rigid rotors. Following this two further methyls were identified as split. These were placed in calculated positions, however refinement showed that a 75:25 occupancy split was more appropriate in this case. Again these groups were allowed to refine as rigid rotors. A badly disordered THF molecule was removed using PLATON SQUEEZE (see details below). The solvent regions are positioned across the centre of symmetry, with each region containing two THF molecules. Examination of the void areas in OLEX2 reveals that each is roughly spherical, and with no strong intermolcular interactions to localise them, the THF molecules can crystallize in a large number of possible relative orientations, leading to the disorder/non-localisation observed in the crystal structure. ; loop_ _platon_squeeze_void_nr _platon_squeeze_void_average_x _platon_squeeze_void_average_y _platon_squeeze_void_average_z _platon_squeeze_void_volume _platon_squeeze_void_count_electrons _platon_squeeze_void_content 1 -0.005 0.000 0.000 418 89 '2(C4 H8 O)' 2 -0.030 0.500 0.500 418 89 '2(C4 H8 O)' 3 0.333 0.201 0.393 7 0 ' ' 4 0.333 0.299 0.893 7 0 ' ' 5 0.667 0.701 0.107 7 0 ' ' 6 0.667 0.799 0.607 7 0 ' ' _platon_squeeze_details ; ; _audit_creation_method 'enCIFer editing of SHELXL-97 created file' _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C54 H62 Mg N4 O, C4 H8 O' _chemical_formula_sum 'C58 H70 Mg N4 O2' _chemical_formula_weight 879.49 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 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' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0492 0.0322 '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' _symmetry_cell_setting MONOCLINIC _symmetry_space_group_name_H-M 'P 21/c' _symmetry_space_group_name_Hall '-P 2ybc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 12.57310(17) _cell_length_b 29.1302(4) _cell_length_c 15.8661(2) _cell_angle_alpha 90.00 _cell_angle_beta 112.1894(16) _cell_angle_gamma 90.00 _cell_volume 5380.72(12) _cell_formula_units_Z 4 _cell_measurement_temperature 90(2) _cell_measurement_reflns_used 15542 _cell_measurement_theta_min 3.37 _cell_measurement_theta_max 74.30 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_max 0.6823 _exptl_crystal_size_mid 0.3240 _exptl_crystal_size_min 0.2491 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.086 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1896 _exptl_absorpt_coefficient_mu 0.607 _exptl_absorpt_correction_T_min 0.780 _exptl_absorpt_correction_T_max 0.882 _exptl_absorpt_correction_type analytical _exptl_absorpt_process_details ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET) (compiled Jan 5 2010,16:28:46) Analytical numeric absorption correction using a multifaceted crystal model based on expressions derived by R.C. Clark & J.S. Reid. (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897) ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 90(2) _diffrn_radiation_wavelength 1.54184 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'SuperNova (Cu) X-ray Source' _diffrn_radiation_monochromator mirror _diffrn_measurement_device_type 'SuperNova, Single source at offset), Atlas' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 10.3613 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% 0 _diffrn_reflns_number 24049 _diffrn_reflns_av_R_equivalents 0.0204 _diffrn_reflns_av_sigmaI/netI 0.0205 _diffrn_reflns_limit_h_min -15 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_k_min -35 _diffrn_reflns_limit_k_max 32 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_theta_min 3.37 _diffrn_reflns_theta_max 74.61 _reflns_number_total 10711 _reflns_number_gt 8895 _reflns_threshold_expression I>2\s(I) _computing_data_collection ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET) (compiled Nov 6 2009,16:24:50) ; _computing_cell_refinement ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET) (compiled Nov 6 2009,16:24:50) ; _computing_data_reduction ; CrysAlisPro, Oxford Diffraction Ltd., Version 1.171.33.52 (release 06-11-2009 CrysAlis171 .NET) (compiled Nov 6 2009,16:24:50) ; _computing_structure_solution 'SHELXS97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_molecular_graphics Olex2 _computing_publication_material 'enCIFer(Allen et al.,2004);PLATON(Spek,2003)' _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^)+(0.0626P)^2^+0.9766P] 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 10711 _refine_ls_number_parameters 553 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0478 _refine_ls_R_factor_gt 0.0403 _refine_ls_wR_factor_ref 0.1148 _refine_ls_wR_factor_gt 0.1103 _refine_ls_goodness_of_fit_ref 1.082 _refine_ls_restrained_S_all 1.082 _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 0.83609(3) 0.842589(13) 0.32016(3) 0.02042(10) Uani 1 1 d . . . N1 N 0.88463(8) 0.77437(3) 0.36104(7) 0.0215(2) Uani 1 1 d . . . N2 N 0.99182(8) 0.83427(3) 0.43443(7) 0.0213(2) Uani 1 1 d . . . C1 C 0.97648(10) 0.78888(4) 0.43071(8) 0.0204(2) Uani 1 1 d . . . C2 C 1.05637(10) 0.75796(4) 0.50231(8) 0.0219(2) Uani 1 1 d . . . C3 C 1.07823(10) 0.76724(4) 0.59334(8) 0.0247(2) Uani 1 1 d . . . H3A H 1.0407 0.7923 0.6087 0.030 Uiso 1 1 calc R . . C4 C 1.15422(11) 0.74029(5) 0.66200(9) 0.0291(3) Uani 1 1 d . . . H4A H 1.1666 0.7464 0.7238 0.035 Uiso 1 1 calc R . . C5 C 1.21165(11) 0.70465(5) 0.64033(10) 0.0326(3) Uani 1 1 d . . . H5A H 1.2653 0.6868 0.6873 0.039 Uiso 1 1 calc R . . C6 C 1.19086(12) 0.69500(5) 0.54987(10) 0.0352(3) Uani 1 1 d . . . H6A H 1.2306 0.6705 0.5349 0.042 Uiso 1 1 calc R . . C7 C 1.11202(11) 0.72103(4) 0.48098(9) 0.0290(3) Uani 1 1 d . . . H7A H 1.0960 0.7136 0.4191 0.035 Uiso 1 1 calc R . . C8 C 0.84419(10) 0.72856(4) 0.35699(8) 0.0220(2) Uani 1 1 d . . . C9 C 0.85466(12) 0.69851(4) 0.29201(9) 0.0303(3) Uani 1 1 d . . . C10 C 0.81113(13) 0.65406(5) 0.28552(10) 0.0343(3) Uani 1 1 d . . . H10A H 0.8187 0.6337 0.2414 0.041 Uiso 1 1 calc R . . C11 C 0.75695(11) 0.63894(5) 0.34211(9) 0.0317(3) Uani 1 1 d . . . C12 C 0.74319(11) 0.66987(5) 0.40338(9) 0.0292(3) Uani 1 1 d . . . H12A H 0.7039 0.6603 0.4411 0.035 Uiso 1 1 calc R . . C13 C 0.78493(10) 0.71454(4) 0.41167(8) 0.0244(2) Uani 1 1 d . . . C14 C 0.91022(18) 0.71425(5) 0.22794(12) 0.0482(4) Uani 1 1 d . . . H14A H 0.9364 0.7460 0.2422 0.072 Uiso 0.25 1 calc PR A 1 H14B H 0.8543 0.7125 0.1651 0.072 Uiso 0.25 1 calc PR A 1 H14C H 0.9760 0.6945 0.2348 0.072 Uiso 0.25 1 calc PR A 1 H14D H 0.9081 0.6893 0.1859 0.072 Uiso 0.75 1 d PR A 2 H14E H 0.9902 0.7228 0.2630 0.072 Uiso 0.75 1 d PR A 2 H14F H 0.8685 0.7409 0.1933 0.072 Uiso 0.75 1 d PR A 2 C15 C 0.71335(15) 0.59030(5) 0.33682(11) 0.0434(4) Uani 1 1 d . . . H15A H 0.6372 0.5905 0.3403 0.065 Uiso 1 1 calc R . . H15B H 0.7664 0.5724 0.3876 0.065 Uiso 1 1 calc R . . H15C H 0.7082 0.5764 0.2791 0.065 Uiso 1 1 calc R . . C16 C 0.76228(12) 0.74783(5) 0.47541(10) 0.0339(3) Uani 1 1 d . . . H16A H 0.7081 0.7342 0.4993 0.051 Uiso 1 1 calc R . . H16B H 0.7294 0.7761 0.4425 0.051 Uiso 1 1 calc R . . H16C H 0.8345 0.7549 0.5260 0.051 Uiso 1 1 calc R . . C17 C 1.09772(10) 0.85406(4) 0.49137(8) 0.0226(2) Uani 1 1 d . . . C18 C 1.10176(11) 0.88199(4) 0.56444(9) 0.0273(3) Uani 1 1 d . . . C19 C 1.20618(13) 0.90162(5) 0.61895(10) 0.0373(3) Uani 1 1 d . . . H19A H 1.2091 0.9203 0.6688 0.045 Uiso 1 1 calc R . . C20 C 1.30626(13) 0.89479(6) 0.60282(12) 0.0444(4) Uani 1 1 d . . . C21 C 1.29986(12) 0.86805(5) 0.52921(11) 0.0371(3) Uani 1 1 d . . . H21A H 1.3674 0.8634 0.5169 0.044 Uiso 1 1 calc R . . C22 C 1.19771(11) 0.84768(4) 0.47246(9) 0.0270(3) Uani 1 1 d . . . C23 C 0.99621(12) 0.88993(5) 0.58574(9) 0.0318(3) Uani 1 1 d . . . H23A H 0.9279 0.8803 0.5338 0.048 Uiso 0.50 1 calc PR B 1 H23B H 0.9901 0.9226 0.5978 0.048 Uiso 0.50 1 calc PR B 1 H23C H 1.0019 0.8720 0.6395 0.048 Uiso 0.50 1 calc PR B 1 H23D H 1.0187 0.9030 0.6470 0.048 Uiso 0.50 1 d PR B 2 H23E H 0.9565 0.8607 0.5829 0.048 Uiso 0.50 1 d PR B 2 H23F H 0.9448 0.9113 0.5412 0.048 Uiso 0.50 1 d PR B 2 C24 C 1.41726(16) 0.91744(8) 0.66199(17) 0.0721(7) Uani 1 1 d . . . H24A H 1.4004 0.9463 0.6862 0.108 Uiso 0.25 1 calc PR C 1 H24B H 1.4637 0.9238 0.6257 0.108 Uiso 0.25 1 calc PR C 1 H24C H 1.4598 0.8969 0.7125 0.108 Uiso 0.25 1 calc PR C 1 H24D H 1.4822 0.8984 0.6633 0.108 Uiso 0.75 1 d PR C 2 H24E H 1.4190 0.9209 0.7239 0.108 Uiso 0.75 1 d PR C 2 H24F H 1.4228 0.9477 0.6371 0.108 Uiso 0.75 1 d PR C 2 C25 C 1.19647(11) 0.81940(5) 0.39245(9) 0.0316(3) Uani 1 1 d . . . H25A H 1.2547 0.8311 0.3708 0.047 Uiso 1 1 calc R . . H25B H 1.1205 0.8214 0.3434 0.047 Uiso 1 1 calc R . . H25C H 1.2134 0.7873 0.4112 0.047 Uiso 1 1 calc R . . N3 N 0.66370(8) 0.84692(3) 0.22446(7) 0.0247(2) Uani 1 1 d . . . N4 N 0.73299(8) 0.89329(4) 0.34597(7) 0.0248(2) Uani 1 1 d . . . C26 C 0.64505(10) 0.88272(4) 0.26914(8) 0.0237(2) Uani 1 1 d . . . C27 C 0.53580(10) 0.90982(4) 0.23465(9) 0.0262(3) Uani 1 1 d . . . C28 C 0.53837(11) 0.95746(5) 0.23613(10) 0.0350(3) Uani 1 1 d . . . H28A H 0.6099 0.9730 0.2608 0.042 Uiso 1 1 calc R . . C29 C 0.43702(12) 0.98247(5) 0.20171(11) 0.0427(4) Uani 1 1 d . . . H29A H 0.4396 1.0151 0.2021 0.051 Uiso 1 1 calc R . . C30 C 0.33240(12) 0.96016(5) 0.16692(10) 0.0383(3) Uani 1 1 d . . . H30A H 0.2632 0.9774 0.1442 0.046 Uiso 1 1 calc R . . C31 C 0.32872(11) 0.91297(5) 0.16529(9) 0.0316(3) Uani 1 1 d . . . H31A H 0.2568 0.8976 0.1413 0.038 Uiso 1 1 calc R . . C32 C 0.42976(10) 0.88765(5) 0.19852(9) 0.0285(3) Uani 1 1 d . . . H32A H 0.4266 0.8551 0.1966 0.034 Uiso 1 1 calc R . . C33 C 0.59105(10) 0.83518(4) 0.13440(9) 0.0255(3) Uani 1 1 d . . . C34 C 0.57612(10) 0.86410(5) 0.06027(9) 0.0296(3) Uani 1 1 d . . . C35 C 0.50691(11) 0.84921(6) -0.02700(10) 0.0366(3) Uani 1 1 d . . . H35A H 0.4953 0.8691 -0.0772 0.044 Uiso 1 1 calc R . . C36 C 0.45451(12) 0.80635(6) -0.04291(11) 0.0419(4) Uani 1 1 d . . . C37 C 0.47178(12) 0.77805(5) 0.03109(11) 0.0394(3) Uani 1 1 d . . . H37A H 0.4367 0.7486 0.0213 0.047 Uiso 1 1 calc R . . C38 C 0.53899(11) 0.79138(5) 0.11961(10) 0.0316(3) Uani 1 1 d . . . C39 C 0.63336(12) 0.91030(5) 0.07159(10) 0.0349(3) Uani 1 1 d . . . H39A H 0.6521 0.9169 0.0182 0.052 Uiso 1 1 calc R . . H39B H 0.7040 0.9101 0.1263 0.052 Uiso 1 1 calc R . . H39C H 0.5813 0.9339 0.0776 0.052 Uiso 1 1 calc R . . C40 C 0.38171(18) 0.79095(8) -0.13869(13) 0.0652(6) Uani 1 1 d . . . H40A H 0.3819 0.8148 -0.1821 0.098 Uiso 0.50 1 calc PR D 1 H40B H 0.3028 0.7855 -0.1433 0.098 Uiso 0.50 1 calc PR D 1 H40C H 0.4134 0.7625 -0.1526 0.098 Uiso 0.50 1 calc PR D 1 H40D H 0.3502 0.7604 -0.1366 0.098 Uiso 0.50 1 d PR D 2 H40E H 0.4293 0.7897 -0.1754 0.098 Uiso 0.50 1 d PR D 2 H40F H 0.3187 0.8128 -0.1661 0.098 Uiso 0.50 1 d PR D 2 C41 C 0.55298(13) 0.76019(5) 0.19813(11) 0.0417(3) Uani 1 1 d . . . H41A H 0.5026 0.7335 0.1765 0.063 Uiso 1 1 calc R . . H41B H 0.5324 0.7767 0.2436 0.063 Uiso 1 1 calc R . . H41C H 0.6330 0.7500 0.2257 0.063 Uiso 1 1 calc R . . C42 C 0.72110(10) 0.92392(4) 0.41137(9) 0.0269(3) Uani 1 1 d . . . C43 C 0.64754(12) 0.91472(5) 0.45752(10) 0.0338(3) Uani 1 1 d . . . C44 C 0.64062(13) 0.94646(6) 0.52088(10) 0.0412(3) Uani 1 1 d . . . H44A H 0.5897 0.9404 0.5511 0.049 Uiso 1 1 calc R . . C45 C 0.70498(13) 0.98647(6) 0.54174(10) 0.0420(4) Uani 1 1 d . . . C46 C 0.78087(12) 0.99408(5) 0.49812(10) 0.0364(3) Uani 1 1 d . . . H46A H 0.8274 1.0209 0.5125 0.044 Uiso 1 1 calc R . . C47 C 0.79028(11) 0.96346(5) 0.43398(9) 0.0293(3) Uani 1 1 d . . . C48 C 0.57709(14) 0.87128(6) 0.44092(12) 0.0431(4) Uani 1 1 d . . . H48A H 0.5689 0.8618 0.4974 0.065 Uiso 1 1 calc R . . H48B H 0.6157 0.8469 0.4207 0.065 Uiso 1 1 calc R . . H48C H 0.5010 0.8769 0.3939 0.065 Uiso 1 1 calc R . . C49 C 0.69373(18) 1.02088(8) 0.60945(14) 0.0609(5) Uani 1 1 d . . . H49A H 0.7429 1.0474 0.6127 0.091 Uiso 0.50 1 calc PR E 1 H49B H 0.7173 1.0065 0.6696 0.091 Uiso 0.50 1 calc PR E 1 H49C H 0.6136 1.0309 0.5899 0.091 Uiso 0.50 1 calc PR E 1 H49D H 0.6397 1.0092 0.6355 0.091 Uiso 0.50 1 d PR E 2 H49E H 0.6653 1.0501 0.5785 0.091 Uiso 0.50 1 d PR E 2 H49F H 0.7690 1.0257 0.6582 0.091 Uiso 0.50 1 d PR E 2 C50 C 0.87403(12) 0.97258(5) 0.38887(10) 0.0340(3) Uani 1 1 d . . . H50A H 0.9119 1.0022 0.4097 0.051 Uiso 1 1 calc R . . H50B H 0.8329 0.9734 0.3227 0.051 Uiso 1 1 calc R . . H50C H 0.9319 0.9481 0.4048 0.051 Uiso 1 1 calc R . . O1 O 0.91072(7) 0.86540(3) 0.23270(6) 0.02640(19) Uani 1 1 d . . . C51 C 0.98845(11) 0.90422(4) 0.24957(10) 0.0307(3) Uani 1 1 d . . . H51A H 1.0458 0.9036 0.3128 0.037 Uiso 1 1 calc R . . H51B H 0.9456 0.9335 0.2396 0.037 Uiso 1 1 calc R . . C52 C 1.04625(12) 0.89878(5) 0.18193(10) 0.0350(3) Uani 1 1 d . . . H52A H 1.1151 0.8790 0.2066 0.042 Uiso 1 1 calc R . . H52B H 1.0687 0.9289 0.1649 0.042 Uiso 1 1 calc R . . C53 C 0.95288(13) 0.87619(5) 0.10123(10) 0.0372(3) Uani 1 1 d . . . H53A H 0.8960 0.8990 0.0642 0.045 Uiso 1 1 calc R . . H53B H 0.9858 0.8598 0.0620 0.045 Uiso 1 1 calc R . . C54 C 0.89997(12) 0.84305(5) 0.14791(9) 0.0313(3) Uani 1 1 d . . . H54A H 0.8182 0.8374 0.1097 0.038 Uiso 1 1 calc R . . H54B H 0.9415 0.8134 0.1600 0.038 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 0.01710(18) 0.01829(19) 0.0262(2) -0.00013(14) 0.00852(15) 0.00022(14) N1 0.0231(5) 0.0183(5) 0.0225(5) -0.0001(4) 0.0078(4) -0.0014(4) N2 0.0199(5) 0.0183(5) 0.0249(5) -0.0007(4) 0.0074(4) -0.0008(4) C1 0.0208(5) 0.0208(5) 0.0222(5) -0.0006(4) 0.0112(4) 0.0005(4) C2 0.0187(5) 0.0199(5) 0.0274(6) 0.0018(4) 0.0091(4) -0.0014(4) C3 0.0220(5) 0.0233(6) 0.0281(6) 0.0001(5) 0.0088(5) -0.0012(5) C4 0.0260(6) 0.0315(7) 0.0269(6) 0.0029(5) 0.0066(5) -0.0037(5) C5 0.0235(6) 0.0337(7) 0.0374(7) 0.0101(6) 0.0079(5) 0.0038(5) C6 0.0337(7) 0.0294(7) 0.0467(8) 0.0069(6) 0.0200(6) 0.0106(5) C7 0.0317(6) 0.0266(6) 0.0320(6) 0.0023(5) 0.0158(5) 0.0047(5) C8 0.0215(5) 0.0189(5) 0.0234(5) 0.0010(4) 0.0061(4) -0.0011(4) C9 0.0412(7) 0.0231(6) 0.0293(6) -0.0009(5) 0.0164(6) -0.0032(5) C10 0.0473(8) 0.0224(6) 0.0324(7) -0.0055(5) 0.0140(6) -0.0047(6) C11 0.0308(7) 0.0248(6) 0.0320(7) 0.0023(5) 0.0035(5) -0.0073(5) C12 0.0248(6) 0.0325(7) 0.0285(6) 0.0036(5) 0.0080(5) -0.0077(5) C13 0.0197(5) 0.0263(6) 0.0247(6) 0.0020(5) 0.0055(4) -0.0009(4) C14 0.0838(12) 0.0319(7) 0.0478(9) -0.0100(7) 0.0464(9) -0.0121(8) C15 0.0484(9) 0.0299(7) 0.0441(8) 0.0010(6) 0.0085(7) -0.0155(6) C16 0.0325(7) 0.0381(7) 0.0374(7) -0.0029(6) 0.0203(6) -0.0039(6) C17 0.0218(5) 0.0184(5) 0.0258(6) 0.0011(4) 0.0069(5) -0.0017(4) C18 0.0281(6) 0.0236(6) 0.0291(6) -0.0014(5) 0.0097(5) -0.0009(5) C19 0.0354(7) 0.0334(7) 0.0381(7) -0.0136(6) 0.0083(6) -0.0039(6) C20 0.0277(7) 0.0438(8) 0.0536(9) -0.0137(7) 0.0062(6) -0.0086(6) C21 0.0218(6) 0.0394(8) 0.0493(8) -0.0058(6) 0.0127(6) -0.0055(5) C22 0.0238(6) 0.0248(6) 0.0324(6) 0.0007(5) 0.0106(5) -0.0019(5) C23 0.0338(7) 0.0302(7) 0.0327(7) -0.0048(5) 0.0141(5) 0.0019(5) C24 0.0344(9) 0.0839(15) 0.0854(15) -0.0420(13) 0.0086(9) -0.0210(9) C25 0.0264(6) 0.0348(7) 0.0374(7) -0.0009(6) 0.0164(5) 0.0014(5) N3 0.0176(5) 0.0220(5) 0.0328(5) -0.0050(4) 0.0073(4) 0.0003(4) N4 0.0187(5) 0.0245(5) 0.0300(5) -0.0052(4) 0.0079(4) 0.0006(4) C26 0.0187(5) 0.0210(6) 0.0319(6) -0.0030(5) 0.0101(5) -0.0017(4) C27 0.0194(6) 0.0274(6) 0.0307(6) -0.0067(5) 0.0083(5) 0.0018(5) C28 0.0215(6) 0.0291(7) 0.0443(8) -0.0125(6) 0.0009(5) 0.0028(5) C29 0.0283(7) 0.0301(7) 0.0548(9) -0.0165(7) -0.0013(6) 0.0078(6) C30 0.0227(6) 0.0413(8) 0.0428(8) -0.0141(6) 0.0031(6) 0.0117(6) C31 0.0182(6) 0.0393(7) 0.0363(7) -0.0103(6) 0.0094(5) 0.0005(5) C32 0.0213(6) 0.0293(6) 0.0372(7) -0.0060(5) 0.0138(5) -0.0001(5) C33 0.0162(5) 0.0256(6) 0.0336(6) -0.0081(5) 0.0083(5) 0.0020(4) C34 0.0198(6) 0.0338(7) 0.0356(7) -0.0065(5) 0.0110(5) 0.0032(5) C35 0.0252(6) 0.0504(9) 0.0329(7) -0.0048(6) 0.0097(5) 0.0028(6) C36 0.0265(7) 0.0560(10) 0.0397(8) -0.0185(7) 0.0084(6) -0.0040(6) C37 0.0265(7) 0.0384(8) 0.0494(9) -0.0180(7) 0.0101(6) -0.0066(6) C38 0.0213(6) 0.0291(7) 0.0425(7) -0.0100(6) 0.0100(5) -0.0008(5) C39 0.0313(7) 0.0349(7) 0.0389(7) 0.0011(6) 0.0137(6) 0.0010(6) C40 0.0545(11) 0.0858(15) 0.0460(10) -0.0262(10) 0.0086(8) -0.0185(10) C41 0.0349(7) 0.0285(7) 0.0545(9) -0.0045(6) 0.0086(7) -0.0082(6) C42 0.0197(5) 0.0291(6) 0.0301(6) -0.0046(5) 0.0072(5) 0.0041(5) C43 0.0280(6) 0.0389(8) 0.0355(7) -0.0029(6) 0.0131(5) 0.0029(6) C44 0.0352(7) 0.0547(9) 0.0390(8) -0.0063(7) 0.0199(6) 0.0050(7) C45 0.0385(8) 0.0510(9) 0.0366(8) -0.0146(7) 0.0142(6) 0.0056(7) C46 0.0312(7) 0.0373(7) 0.0367(7) -0.0137(6) 0.0083(6) -0.0003(6) C47 0.0224(6) 0.0318(7) 0.0310(6) -0.0074(5) 0.0069(5) 0.0018(5) C48 0.0411(8) 0.0454(9) 0.0520(9) -0.0028(7) 0.0279(7) -0.0047(7) C49 0.0626(11) 0.0712(13) 0.0548(10) -0.0284(10) 0.0288(9) 0.0028(10) C50 0.0288(6) 0.0329(7) 0.0413(7) -0.0116(6) 0.0143(6) -0.0060(5) O1 0.0251(4) 0.0278(4) 0.0287(4) -0.0009(3) 0.0129(3) -0.0050(3) C51 0.0296(6) 0.0259(6) 0.0421(7) -0.0016(5) 0.0196(6) -0.0052(5) C52 0.0323(7) 0.0353(7) 0.0450(8) 0.0041(6) 0.0233(6) -0.0012(6) C53 0.0371(7) 0.0449(8) 0.0366(7) 0.0032(6) 0.0219(6) 0.0023(6) C54 0.0307(6) 0.0335(7) 0.0327(7) -0.0046(5) 0.0154(5) -0.0007(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 Mg1 O1 2.0568(9) . ? Mg1 N4 2.1048(11) . ? Mg1 N1 2.1081(10) . ? Mg1 N2 2.1209(10) . ? Mg1 N3 2.1291(11) . ? Mg1 C1 2.5103(12) . ? Mg1 C26 2.5146(12) . ? N1 C1 1.3305(15) . ? N1 C8 1.4208(15) . ? N2 C1 1.3341(15) . ? N2 C17 1.4188(15) . ? C1 C2 1.4997(16) . ? C2 C3 1.3910(17) . ? C2 C7 1.3930(17) . ? C3 C4 1.3892(18) . ? C3 H3A 0.9500 . ? C4 C5 1.380(2) . ? C4 H4A 0.9500 . ? C5 C6 1.387(2) . ? C5 H5A 0.9500 . ? C6 C7 1.3906(19) . ? C6 H6A 0.9500 . ? C7 H7A 0.9500 . ? C8 C9 1.3961(17) . ? C8 C13 1.4010(17) . ? C9 C10 1.3945(18) . ? C9 C14 1.5059(19) . ? C10 C11 1.388(2) . ? C10 H10A 0.9500 . ? C11 C12 1.383(2) . ? C11 C15 1.5100(18) . ? C12 C13 1.3908(18) . ? C12 H12A 0.9500 . ? C13 C16 1.5039(18) . ? C14 H14A 0.9800 . ? C14 H14B 0.9800 . ? C14 H14C 0.9800 . ? C14 H14D 0.9799 . ? C14 H14E 0.9800 . ? C14 H14F 0.9800 . ? 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 C18 1.4014(17) . ? C17 C22 1.4107(17) . ? C18 C19 1.3933(19) . ? C18 C23 1.5059(18) . ? C19 C20 1.390(2) . ? C19 H19A 0.9500 . ? C20 C21 1.381(2) . ? C20 C24 1.508(2) . ? C21 C22 1.3924(19) . ? C21 H21A 0.9500 . ? C22 C25 1.5085(18) . ? C23 H23A 0.9800 . ? C23 H23B 0.9800 . ? C23 H23C 0.9800 . ? C23 H23D 0.9799 . ? C23 H23E 0.9802 . ? C23 H23F 0.9800 . ? C24 H24A 0.9800 . ? C24 H24B 0.9800 . ? C24 H24C 0.9800 . ? C24 H24D 0.9800 . ? C24 H24E 0.9799 . ? C24 H24F 0.9798 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? N3 C26 1.3307(16) . ? N3 C33 1.4168(16) . ? N4 C26 1.3360(16) . ? N4 C42 1.4187(16) . ? C26 C27 1.4971(16) . ? C27 C28 1.3880(19) . ? C27 C32 1.3951(17) . ? C28 C29 1.3883(19) . ? C28 H28A 0.9500 . ? C29 C30 1.382(2) . ? C29 H29A 0.9500 . ? C30 C31 1.376(2) . ? C30 H30A 0.9500 . ? C31 C32 1.3892(18) . ? C31 H31A 0.9500 . ? C32 H32A 0.9500 . ? C33 C34 1.4005(19) . ? C33 C38 1.4125(18) . ? C34 C35 1.3973(19) . ? C34 C39 1.5046(19) . ? C35 C36 1.390(2) . ? C35 H35A 0.9500 . ? C36 C37 1.383(2) . ? C36 C40 1.516(2) . ? C37 C38 1.393(2) . ? C37 H37A 0.9500 . ? C38 C41 1.498(2) . ? C39 H39A 0.9800 . ? C39 H39B 0.9800 . ? C39 H39C 0.9800 . ? C40 H40A 0.9800 . ? C40 H40B 0.9800 . ? C40 H40C 0.9800 . ? C40 H40D 0.9801 . ? C40 H40E 0.9799 . ? C40 H40F 0.9800 . ? C41 H41A 0.9800 . ? C41 H41B 0.9800 . ? C41 H41C 0.9800 . ? C42 C43 1.4053(19) . ? C42 C47 1.4057(19) . ? C43 C44 1.393(2) . ? C43 C48 1.509(2) . ? C44 C45 1.386(2) . ? C44 H44A 0.9500 . ? C45 C46 1.392(2) . ? C45 C49 1.515(2) . ? C46 C47 1.3915(18) . ? C46 H46A 0.9500 . ? C47 C50 1.5036(19) . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C49 H49A 0.9800 . ? C49 H49B 0.9800 . ? C49 H49C 0.9800 . ? C49 H49D 0.9803 . ? C49 H49E 0.9798 . ? C49 H49F 0.9800 . ? C50 H50A 0.9800 . ? C50 H50B 0.9800 . ? C50 H50C 0.9800 . ? O1 C51 1.4519(15) . ? O1 C54 1.4540(15) . ? C51 C52 1.5148(18) . ? C51 H51A 0.9900 . ? C51 H51B 0.9900 . ? C52 C53 1.522(2) . ? C52 H52A 0.9900 . ? C52 H52B 0.9900 . ? C53 C54 1.5149(19) . ? C53 H53A 0.9900 . ? C53 H53B 0.9900 . ? C54 H54A 0.9900 . ? C54 H54B 0.9900 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Mg1 N4 112.09(4) . . ? O1 Mg1 N1 111.06(4) . . ? N4 Mg1 N1 136.85(4) . . ? O1 Mg1 N2 96.00(4) . . ? N4 Mg1 N2 110.57(4) . . ? N1 Mg1 N2 64.07(4) . . ? O1 Mg1 N3 95.78(4) . . ? N4 Mg1 N3 63.98(4) . . ? N1 Mg1 N3 111.95(4) . . ? N2 Mg1 N3 168.20(4) . . ? O1 Mg1 C1 107.05(4) . . ? N4 Mg1 C1 128.57(4) . . ? N1 Mg1 C1 32.00(4) . . ? N2 Mg1 C1 32.10(4) . . ? N3 Mg1 C1 142.47(4) . . ? O1 Mg1 C26 104.86(4) . . ? N4 Mg1 C26 32.09(4) . . ? N1 Mg1 C26 131.89(4) . . ? N2 Mg1 C26 142.14(4) . . ? N3 Mg1 C26 31.95(4) . . ? C1 Mg1 C26 148.08(4) . . ? C1 N1 C8 121.31(10) . . ? C1 N1 Mg1 90.89(7) . . ? C8 N1 Mg1 144.53(8) . . ? C1 N2 C17 121.07(10) . . ? C1 N2 Mg1 90.24(7) . . ? C17 N2 Mg1 147.07(8) . . ? N1 C1 N2 114.67(10) . . ? N1 C1 C2 124.15(10) . . ? N2 C1 C2 121.16(10) . . ? N1 C1 Mg1 57.11(6) . . ? N2 C1 Mg1 57.66(6) . . ? C2 C1 Mg1 175.36(8) . . ? C3 C2 C7 118.82(11) . . ? C3 C2 C1 118.88(10) . . ? C7 C2 C1 122.28(11) . . ? C4 C3 C2 120.80(12) . . ? C4 C3 H3A 119.6 . . ? C2 C3 H3A 119.6 . . ? C5 C4 C3 119.96(12) . . ? C5 C4 H4A 120.0 . . ? C3 C4 H4A 120.0 . . ? C4 C5 C6 119.89(12) . . ? C4 C5 H5A 120.1 . . ? C6 C5 H5A 120.1 . . ? C5 C6 C7 120.17(12) . . ? C5 C6 H6A 119.9 . . ? C7 C6 H6A 119.9 . . ? C6 C7 C2 120.30(12) . . ? C6 C7 H7A 119.8 . . ? C2 C7 H7A 119.8 . . ? C9 C8 C13 119.68(11) . . ? C9 C8 N1 119.36(10) . . ? C13 C8 N1 120.71(11) . . ? C10 C9 C8 119.53(12) . . ? C10 C9 C14 120.14(12) . . ? C8 C9 C14 120.31(12) . . ? C11 C10 C9 121.45(13) . . ? C11 C10 H10A 119.3 . . ? C9 C10 H10A 119.3 . . ? C12 C11 C10 118.04(12) . . ? C12 C11 C15 120.73(13) . . ? C10 C11 C15 121.23(13) . . ? C11 C12 C13 122.21(12) . . ? C11 C12 H12A 118.9 . . ? C13 C12 H12A 118.9 . . ? C12 C13 C8 118.95(12) . . ? C12 C13 C16 120.43(11) . . ? C8 C13 C16 120.57(11) . . ? C9 C14 H14A 109.5 . . ? C9 C14 H14B 109.5 . . ? C9 C14 H14C 109.5 . . ? C9 C14 H14D 109.5 . . ? C9 C14 H14E 109.5 . . ? H14D C14 H14E 109.5 . . ? C9 C14 H14F 109.5 . . ? H14D C14 H14F 109.5 . . ? H14E C14 H14F 109.5 . . ? C11 C15 H15A 109.5 . . ? C11 C15 H15B 109.5 . . ? H15A C15 H15B 109.5 . . ? C11 C15 H15C 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C13 C16 H16A 109.5 . . ? C13 C16 H16B 109.5 . . ? H16A C16 H16B 109.5 . . ? C13 C16 H16C 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C18 C17 C22 119.71(11) . . ? C18 C17 N2 119.66(11) . . ? C22 C17 N2 120.56(11) . . ? C19 C18 C17 118.89(12) . . ? C19 C18 C23 120.08(12) . . ? C17 C18 C23 121.01(11) . . ? C20 C19 C18 122.23(13) . . ? C20 C19 H19A 118.9 . . ? C18 C19 H19A 118.9 . . ? C21 C20 C19 117.97(13) . . ? C21 C20 C24 121.19(15) . . ? C19 C20 C24 120.79(15) . . ? C20 C21 C22 122.16(13) . . ? C20 C21 H21A 118.9 . . ? C22 C21 H21A 118.9 . . ? C21 C22 C17 119.00(12) . . ? C21 C22 C25 119.39(12) . . ? C17 C22 C25 121.61(11) . . ? C18 C23 H23A 109.5 . . ? C18 C23 H23B 109.5 . . ? C18 C23 H23C 109.5 . . ? C18 C23 H23D 109.5 . . ? C18 C23 H23E 109.5 . . ? H23D C23 H23E 109.5 . . ? C18 C23 H23F 109.5 . . ? H23D C23 H23F 109.5 . . ? H23E C23 H23F 109.5 . . ? C20 C24 H24A 109.5 . . ? C20 C24 H24B 109.5 . . ? C20 C24 H24C 109.5 . . ? C20 C24 H24D 109.5 . . ? C20 C24 H24E 109.5 . . ? H24D C24 H24E 109.5 . . ? C20 C24 H24F 109.5 . . ? H24D C24 H24F 109.5 . . ? H24E C24 H24F 109.5 . . ? C22 C25 H25A 109.5 . . ? C22 C25 H25B 109.5 . . ? H25A C25 H25B 109.5 . . ? C22 C25 H25C 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C26 N3 C33 123.39(10) . . ? C26 N3 Mg1 90.19(7) . . ? C33 N3 Mg1 143.11(8) . . ? C26 N4 C42 122.18(10) . . ? C26 N4 Mg1 91.10(7) . . ? C42 N4 Mg1 145.74(8) . . ? N3 C26 N4 114.51(10) . . ? N3 C26 C27 122.71(11) . . ? N4 C26 C27 122.75(11) . . ? N3 C26 Mg1 57.86(6) . . ? N4 C26 Mg1 56.81(6) . . ? C27 C26 Mg1 174.73(9) . . ? C28 C27 C32 118.83(12) . . ? C28 C27 C26 120.58(11) . . ? C32 C27 C26 120.57(11) . . ? C27 C28 C29 120.40(13) . . ? C27 C28 H28A 119.8 . . ? C29 C28 H28A 119.8 . . ? C30 C29 C28 120.28(14) . . ? C30 C29 H29A 119.9 . . ? C28 C29 H29A 119.9 . . ? C31 C30 C29 119.86(13) . . ? C31 C30 H30A 120.1 . . ? C29 C30 H30A 120.1 . . ? C30 C31 C32 120.27(12) . . ? C30 C31 H31A 119.9 . . ? C32 C31 H31A 119.9 . . ? C31 C32 C27 120.35(12) . . ? C31 C32 H32A 119.8 . . ? C27 C32 H32A 119.8 . . ? C34 C33 C38 119.80(12) . . ? C34 C33 N3 122.19(11) . . ? C38 C33 N3 117.87(12) . . ? C35 C34 C33 118.77(13) . . ? C35 C34 C39 119.13(13) . . ? C33 C34 C39 122.10(12) . . ? C36 C35 C34 122.28(14) . . ? C36 C35 H35A 118.9 . . ? C34 C35 H35A 118.9 . . ? C37 C36 C35 118.01(13) . . ? C37 C36 C40 121.09(16) . . ? C35 C36 C40 120.90(17) . . ? C36 C37 C38 122.05(14) . . ? C36 C37 H37A 119.0 . . ? C38 C37 H37A 119.0 . . ? C37 C38 C33 119.07(14) . . ? C37 C38 C41 120.36(13) . . ? C33 C38 C41 120.55(12) . . ? C34 C39 H39A 109.5 . . ? C34 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? C34 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? C36 C40 H40A 109.5 . . ? C36 C40 H40B 109.5 . . ? C36 C40 H40C 109.5 . . ? C36 C40 H40D 109.5 . . ? C36 C40 H40E 109.5 . . ? H40D C40 H40E 109.4 . . ? C36 C40 H40F 109.5 . . ? H40D C40 H40F 109.5 . . ? H40E C40 H40F 109.5 . . ? C38 C41 H41A 109.5 . . ? C38 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? C38 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? C43 C42 C47 119.27(12) . . ? C43 C42 N4 122.21(12) . . ? C47 C42 N4 118.43(11) . . ? C44 C43 C42 118.83(13) . . ? C44 C43 C48 119.35(13) . . ? C42 C43 C48 121.82(12) . . ? C45 C44 C43 122.74(14) . . ? C45 C44 H44A 118.6 . . ? C43 C44 H44A 118.6 . . ? C44 C45 C46 117.61(13) . . ? C44 C45 C49 121.56(15) . . ? C46 C45 C49 120.83(16) . . ? C47 C46 C45 121.67(14) . . ? C47 C46 H46A 119.2 . . ? C45 C46 H46A 119.2 . . ? C46 C47 C42 119.77(12) . . ? C46 C47 C50 120.20(12) . . ? C42 C47 C50 120.03(11) . . ? C43 C48 H48A 109.5 . . ? C43 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C43 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C45 C49 H49A 109.5 . . ? C45 C49 H49B 109.5 . . ? C45 C49 H49C 109.5 . . ? C45 C49 H49D 109.5 . . ? C45 C49 H49E 109.5 . . ? H49D C49 H49E 109.5 . . ? C45 C49 H49F 109.5 . . ? H49D C49 H49F 109.5 . . ? H49E C49 H49F 109.5 . . ? C47 C50 H50A 109.5 . . ? C47 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? C47 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? C51 O1 C54 109.89(9) . . ? C51 O1 Mg1 125.03(7) . . ? C54 O1 Mg1 124.95(7) . . ? O1 C51 C52 104.92(10) . . ? O1 C51 H51A 110.8 . . ? C52 C51 H51A 110.8 . . ? O1 C51 H51B 110.8 . . ? C52 C51 H51B 110.8 . . ? H51A C51 H51B 108.8 . . ? C51 C52 C53 102.55(11) . . ? C51 C52 H52A 111.3 . . ? C53 C52 H52A 111.3 . . ? C51 C52 H52B 111.3 . . ? C53 C52 H52B 111.3 . . ? H52A C52 H52B 109.2 . . ? C54 C53 C52 101.88(11) . . ? C54 C53 H53A 111.4 . . ? C52 C53 H53A 111.4 . . ? C54 C53 H53B 111.4 . . ? C52 C53 H53B 111.4 . . ? H53A C53 H53B 109.3 . . ? O1 C54 C53 105.23(11) . . ? O1 C54 H54A 110.7 . . ? C53 C54 H54A 110.7 . . ? O1 C54 H54B 110.7 . . ? C53 C54 H54B 110.7 . . ? H54A C54 H54B 108.8 . . ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag O1 Mg1 N1 C1 88.66(7) . . . . ? N4 Mg1 N1 C1 -90.76(8) . . . . ? N2 Mg1 N1 C1 2.26(6) . . . . ? N3 Mg1 N1 C1 -165.58(7) . . . . ? C26 Mg1 N1 C1 -135.74(7) . . . . ? O1 Mg1 N1 C8 -114.77(13) . . . . ? N4 Mg1 N1 C8 65.81(15) . . . . ? N2 Mg1 N1 C8 158.82(14) . . . . ? N3 Mg1 N1 C8 -9.02(15) . . . . ? C1 Mg1 N1 C8 156.57(17) . . . . ? C26 Mg1 N1 C8 20.82(16) . . . . ? O1 Mg1 N2 C1 -112.77(7) . . . . ? N4 Mg1 N2 C1 130.91(7) . . . . ? N1 Mg1 N2 C1 -2.25(6) . . . . ? N3 Mg1 N2 C1 70.6(2) . . . . ? C26 Mg1 N2 C1 123.50(8) . . . . ? O1 Mg1 N2 C17 50.09(15) . . . . ? N4 Mg1 N2 C17 -66.23(15) . . . . ? N1 Mg1 N2 C17 160.61(16) . . . . ? N3 Mg1 N2 C17 -126.6(2) . . . . ? C1 Mg1 N2 C17 162.86(18) . . . . ? C26 Mg1 N2 C17 -73.64(16) . . . . ? C8 N1 C1 N2 -167.88(10) . . . . ? Mg1 N1 C1 N2 -3.55(10) . . . . ? C8 N1 C1 C2 10.31(17) . . . . ? Mg1 N1 C1 C2 174.64(10) . . . . ? C8 N1 C1 Mg1 -164.33(12) . . . . ? C17 N2 C1 N1 -165.69(10) . . . . ? Mg1 N2 C1 N1 3.53(10) . . . . ? C17 N2 C1 C2 16.06(16) . . . . ? Mg1 N2 C1 C2 -174.72(9) . . . . ? C17 N2 C1 Mg1 -169.22(12) . . . . ? O1 Mg1 C1 N1 -102.62(7) . . . . ? N4 Mg1 C1 N1 119.00(7) . . . . ? N2 Mg1 C1 N1 -176.18(11) . . . . ? N3 Mg1 C1 N1 22.28(10) . . . . ? C26 Mg1 C1 N1 79.29(10) . . . . ? O1 Mg1 C1 N2 73.56(7) . . . . ? N4 Mg1 C1 N2 -64.82(8) . . . . ? N1 Mg1 C1 N2 176.18(11) . . . . ? N3 Mg1 C1 N2 -161.54(8) . . . . ? C26 Mg1 C1 N2 -104.53(9) . . . . ? N1 C1 C2 C3 -125.66(12) . . . . ? N2 C1 C2 C3 52.42(15) . . . . ? N1 C1 C2 C7 56.21(16) . . . . ? N2 C1 C2 C7 -125.71(13) . . . . ? C7 C2 C3 C4 0.07(18) . . . . ? C1 C2 C3 C4 -178.12(11) . . . . ? C2 C3 C4 C5 1.94(19) . . . . ? C3 C4 C5 C6 -1.9(2) . . . . ? C4 C5 C6 C7 -0.2(2) . . . . ? C5 C6 C7 C2 2.3(2) . . . . ? C3 C2 C7 C6 -2.16(18) . . . . ? C1 C2 C7 C6 175.97(12) . . . . ? C1 N1 C8 C9 -110.75(13) . . . . ? Mg1 N1 C8 C9 96.99(16) . . . . ? C1 N1 C8 C13 75.06(15) . . . . ? Mg1 N1 C8 C13 -77.20(17) . . . . ? C13 C8 C9 C10 -3.31(19) . . . . ? N1 C8 C9 C10 -177.57(12) . . . . ? C13 C8 C9 C14 175.36(14) . . . . ? N1 C8 C9 C14 1.1(2) . . . . ? C8 C9 C10 C11 0.3(2) . . . . ? C14 C9 C10 C11 -178.39(15) . . . . ? C9 C10 C11 C12 2.4(2) . . . . ? C9 C10 C11 C15 -178.02(14) . . . . ? C10 C11 C12 C13 -2.1(2) . . . . ? C15 C11 C12 C13 178.29(13) . . . . ? C11 C12 C13 C8 -0.83(19) . . . . ? C11 C12 C13 C16 176.55(12) . . . . ? C9 C8 C13 C12 3.57(18) . . . . ? N1 C8 C13 C12 177.75(11) . . . . ? C9 C8 C13 C16 -173.80(12) . . . . ? N1 C8 C13 C16 0.38(17) . . . . ? C1 N2 C17 C18 -115.12(13) . . . . ? Mg1 N2 C17 C18 85.00(17) . . . . ? C1 N2 C17 C22 67.97(15) . . . . ? Mg1 N2 C17 C22 -91.91(17) . . . . ? C22 C17 C18 C19 -2.24(19) . . . . ? N2 C17 C18 C19 -179.18(12) . . . . ? C22 C17 C18 C23 179.28(12) . . . . ? N2 C17 C18 C23 2.34(18) . . . . ? C17 C18 C19 C20 0.6(2) . . . . ? C23 C18 C19 C20 179.10(15) . . . . ? C18 C19 C20 C21 0.9(3) . . . . ? C18 C19 C20 C24 178.64(18) . . . . ? C19 C20 C21 C22 -0.8(2) . . . . ? C24 C20 C21 C22 -178.50(18) . . . . ? C20 C21 C22 C17 -0.8(2) . . . . ? C20 C21 C22 C25 179.18(14) . . . . ? C18 C17 C22 C21 2.36(19) . . . . ? N2 C17 C22 C21 179.27(12) . . . . ? C18 C17 C22 C25 -177.66(11) . . . . ? N2 C17 C22 C25 -0.75(18) . . . . ? O1 Mg1 N3 C26 -108.94(7) . . . . ? N4 Mg1 N3 C26 2.84(7) . . . . ? N1 Mg1 N3 C26 135.58(7) . . . . ? N2 Mg1 N3 C26 67.7(2) . . . . ? C1 Mg1 N3 C26 123.07(8) . . . . ? O1 Mg1 N3 C33 48.16(15) . . . . ? N4 Mg1 N3 C33 159.95(15) . . . . ? N1 Mg1 N3 C33 -67.31(15) . . . . ? N2 Mg1 N3 C33 -135.2(2) . . . . ? C1 Mg1 N3 C33 -79.82(16) . . . . ? C26 Mg1 N3 C33 157.11(18) . . . . ? O1 Mg1 N4 C26 82.74(8) . . . . ? N1 Mg1 N4 C26 -97.84(9) . . . . ? N2 Mg1 N4 C26 -171.43(7) . . . . ? N3 Mg1 N4 C26 -2.83(7) . . . . ? C1 Mg1 N4 C26 -140.51(7) . . . . ? O1 Mg1 N4 C42 -110.23(15) . . . . ? N1 Mg1 N4 C42 69.18(17) . . . . ? N2 Mg1 N4 C42 -4.40(16) . . . . ? N3 Mg1 N4 C42 164.19(16) . . . . ? C1 Mg1 N4 C42 26.51(17) . . . . ? C26 Mg1 N4 C42 167.03(19) . . . . ? C33 N3 C26 N4 -168.19(11) . . . . ? Mg1 N3 C26 N4 -4.43(11) . . . . ? C33 N3 C26 C27 10.03(18) . . . . ? Mg1 N3 C26 C27 173.79(11) . . . . ? C33 N3 C26 Mg1 -163.76(13) . . . . ? C42 N4 C26 N3 -166.93(11) . . . . ? Mg1 N4 C26 N3 4.48(11) . . . . ? C42 N4 C26 C27 14.85(18) . . . . ? Mg1 N4 C26 C27 -173.74(11) . . . . ? C42 N4 C26 Mg1 -171.41(13) . . . . ? O1 Mg1 C26 N3 76.80(8) . . . . ? N4 Mg1 C26 N3 -175.19(12) . . . . ? N1 Mg1 C26 N3 -60.70(9) . . . . ? N2 Mg1 C26 N3 -162.04(8) . . . . ? C1 Mg1 C26 N3 -105.09(10) . . . . ? O1 Mg1 C26 N4 -108.02(8) . . . . ? N1 Mg1 C26 N4 114.48(8) . . . . ? N2 Mg1 C26 N4 13.14(11) . . . . ? N3 Mg1 C26 N4 175.19(12) . . . . ? C1 Mg1 C26 N4 70.10(11) . . . . ? N3 C26 C27 C28 -134.74(14) . . . . ? N4 C26 C27 C28 43.33(19) . . . . ? N3 C26 C27 C32 43.75(18) . . . . ? N4 C26 C27 C32 -138.18(13) . . . . ? C32 C27 C28 C29 -0.3(2) . . . . ? C26 C27 C28 C29 178.17(14) . . . . ? C27 C28 C29 C30 1.0(3) . . . . ? C28 C29 C30 C31 -0.9(3) . . . . ? C29 C30 C31 C32 0.0(2) . . . . ? C30 C31 C32 C27 0.6(2) . . . . ? C28 C27 C32 C31 -0.5(2) . . . . ? C26 C27 C32 C31 -178.98(12) . . . . ? C26 N3 C33 C34 63.82(16) . . . . ? Mg1 N3 C33 C34 -88.41(17) . . . . ? C26 N3 C33 C38 -120.56(13) . . . . ? Mg1 N3 C33 C38 87.20(16) . . . . ? C38 C33 C34 C35 1.72(17) . . . . ? N3 C33 C34 C35 177.26(11) . . . . ? C38 C33 C34 C39 -177.49(11) . . . . ? N3 C33 C34 C39 -1.95(18) . . . . ? C33 C34 C35 C36 -1.4(2) . . . . ? C39 C34 C35 C36 177.80(12) . . . . ? C34 C35 C36 C37 0.5(2) . . . . ? C34 C35 C36 C40 -178.87(15) . . . . ? C35 C36 C37 C38 0.2(2) . . . . ? C40 C36 C37 C38 179.55(15) . . . . ? C36 C37 C38 C33 0.1(2) . . . . ? C36 C37 C38 C41 178.37(14) . . . . ? C34 C33 C38 C37 -1.08(18) . . . . ? N3 C33 C38 C37 -176.81(11) . . . . ? C34 C33 C38 C41 -179.35(12) . . . . ? N3 C33 C38 C41 4.92(17) . . . . ? C26 N4 C42 C43 62.27(18) . . . . ? Mg1 N4 C42 C43 -102.35(16) . . . . ? C26 N4 C42 C47 -121.34(13) . . . . ? Mg1 N4 C42 C47 74.04(19) . . . . ? C47 C42 C43 C44 3.6(2) . . . . ? N4 C42 C43 C44 179.93(12) . . . . ? C47 C42 C43 C48 -175.81(13) . . . . ? N4 C42 C43 C48 0.6(2) . . . . ? C42 C43 C44 C45 -1.3(2) . . . . ? C48 C43 C44 C45 178.13(15) . . . . ? C43 C44 C45 C46 -1.4(2) . . . . ? C43 C44 C45 C49 178.63(16) . . . . ? C44 C45 C46 C47 1.7(2) . . . . ? C49 C45 C46 C47 -178.32(15) . . . . ? C45 C46 C47 C42 0.6(2) . . . . ? C45 C46 C47 C50 -179.42(14) . . . . ? C43 C42 C47 C46 -3.3(2) . . . . ? N4 C42 C47 C46 -179.78(12) . . . . ? C43 C42 C47 C50 176.78(13) . . . . ? N4 C42 C47 C50 0.28(18) . . . . ? N4 Mg1 O1 C51 60.20(10) . . . . ? N1 Mg1 O1 C51 -119.38(9) . . . . ? N2 Mg1 O1 C51 -54.89(10) . . . . ? N3 Mg1 O1 C51 124.42(9) . . . . ? C1 Mg1 O1 C51 -85.73(10) . . . . ? C26 Mg1 O1 C51 93.23(10) . . . . ? N4 Mg1 O1 C54 -124.46(9) . . . . ? N1 Mg1 O1 C54 55.96(10) . . . . ? N2 Mg1 O1 C54 120.45(9) . . . . ? N3 Mg1 O1 C54 -60.24(10) . . . . ? C1 Mg1 O1 C54 89.61(10) . . . . ? C26 Mg1 O1 C54 -91.43(10) . . . . ? C54 O1 C51 C52 -12.20(14) . . . . ? Mg1 O1 C51 C52 163.74(8) . . . . ? O1 C51 C52 C53 32.02(14) . . . . ? C51 C52 C53 C54 -39.09(14) . . . . ? C51 O1 C54 C53 -12.83(14) . . . . ? Mg1 O1 C54 C53 171.23(8) . . . . ? C52 C53 C54 O1 32.23(13) . . . . ? _diffrn_measured_fraction_theta_max 0.971 _diffrn_reflns_theta_full 67.50 _diffrn_measured_fraction_theta_full 1.000 _refine_diff_density_max 0.223 _refine_diff_density_min -0.323 _refine_diff_density_rms 0.040 _database_code_depnum_ccdc_archive 'CCDC 951587' #==END data_5 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C58 H70 Mg N4 O, C4 H8 O' _chemical_formula_sum 'C62 H78 Mg N4 O2' _chemical_formula_weight 935.59 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 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' 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' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/n' _symmetry_space_group_name_Hall '-P 2yn' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 16.6334(11) _cell_length_b 12.9516(9) _cell_length_c 26.3010(18) _cell_angle_alpha 90.00 _cell_angle_beta 101.876(7) _cell_angle_gamma 90.00 _cell_volume 5544.7(6) _cell_formula_units_Z 4 _cell_measurement_temperature 90(2) _cell_measurement_reflns_used 14527 _cell_measurement_theta_min 3.41 _cell_measurement_theta_max 75.04 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_min 0.2530 _exptl_crystal_size_mid 0.2981 _exptl_crystal_size_max 0.3556 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.121 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2024 _exptl_absorpt_coefficient_mu 0.616 _exptl_absorpt_correction_type gaussian _exptl_absorpt_correction_T_min 0.901 _exptl_absorpt_correction_T_max 1.348 _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11) Numerical absorption correction based on gaussian integration over a multifaceted crystal model ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 90(2) _diffrn_radiation_wavelength 1.54184 _diffrn_radiation_type CuK\a _diffrn_radiation_source 'SuperNova (Cu) X-ray Source' _diffrn_radiation_monochromator mirror _diffrn_measurement_device_type 'SuperNova, Single source at offset), Atlas' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 10.3613 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_%s 0 _diffrn_reflns_number 49442 _diffrn_reflns_av_R_equivalents 0.0447 _diffrn_reflns_av_sigmaI/netI 0.0290 _diffrn_reflns_limit_h_min -20 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_theta_min 3.43 _diffrn_reflns_theta_max 75.22 _reflns_number_total 11162 _reflns_number_gt 9180 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11) ; _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics Olex2 _computing_publication_material 'enCIFer(Allen et al.,2004);PLATON(Spek,2003)' _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^)+(0.0678P)^2^+3.4757P] 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 11162 _refine_ls_number_parameters 638 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0638 _refine_ls_R_factor_gt 0.0522 _refine_ls_wR_factor_ref 0.1467 _refine_ls_wR_factor_gt 0.1376 _refine_ls_goodness_of_fit_ref 1.038 _refine_ls_restrained_S_all 1.038 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Mg1 Mg 0.80534(3) 0.65751(4) 0.07253(2) 0.02039(13) Uani 1 1 d . . . O1 O 0.81890(8) 0.50046(9) 0.08423(5) 0.0275(3) Uani 1 1 d . . . O2 O 0.99328(12) 0.26701(16) 0.21732(8) 0.0708(6) Uani 1 1 d . . . N1 N 0.83042(8) 0.69749(11) 0.15356(5) 0.0216(3) Uani 1 1 d . . . N2 N 0.91122(8) 0.74465(11) 0.09932(5) 0.0223(3) Uani 1 1 d . . . N3 N 0.68659(8) 0.70644(11) 0.03781(5) 0.0236(3) Uani 1 1 d . . . N4 N 0.77545(8) 0.65572(11) -0.01072(5) 0.0217(3) Uani 1 1 d . . . C1 C 0.89859(10) 0.74599(12) 0.14795(6) 0.0209(3) Uani 1 1 d . . . C2 C 0.95497(10) 0.79935(13) 0.19183(6) 0.0231(3) Uani 1 1 d . . . C3 C 1.04004(10) 0.79240(13) 0.19736(7) 0.0254(4) Uani 1 1 d . . . H3 H 1.0619 0.7526 0.1741 0.030 Uiso 1 1 calc R . . C4 C 1.09279(11) 0.84417(14) 0.23727(7) 0.0307(4) Uani 1 1 d . . . C5 C 1.05869(12) 0.90334(15) 0.27162(7) 0.0328(4) Uani 1 1 d . . . H5 H 1.0934 0.9373 0.2987 0.039 Uiso 1 1 calc R . . C6 C 0.97404(12) 0.91308(14) 0.26660(7) 0.0308(4) Uani 1 1 d . . . C7 C 0.92278(11) 0.85978(13) 0.22666(7) 0.0258(4) Uani 1 1 d . . . H7 H 0.8661 0.8646 0.2232 0.031 Uiso 1 1 calc R . . C8 C 1.18435(12) 0.83810(17) 0.24177(9) 0.0408(5) Uani 1 1 d . . . H8A H 1.1982 0.7732 0.2282 0.061 Uiso 1 1 calc R . . H8B H 1.2113 0.8438 0.2776 0.061 Uiso 1 1 calc R . . H8C H 1.2019 0.8934 0.2223 0.061 Uiso 1 1 calc R . . C9 C 0.93900(14) 0.98011(17) 0.30356(8) 0.0414(5) Uani 1 1 d . . . H9A H 0.9469 1.0515 0.2960 0.062 Uiso 1 1 calc R . . H9B H 0.9664 0.9652 0.3386 0.062 Uiso 1 1 calc R . . H9C H 0.8813 0.9663 0.2996 0.062 Uiso 1 1 calc R . . C10 C 0.81555(10) 0.66662(13) 0.20238(6) 0.0214(3) Uani 1 1 d . . . C11 C 0.74438(10) 0.70201(13) 0.21827(6) 0.0234(3) Uani 1 1 d . . . C12 C 0.72605(11) 0.66526(14) 0.26430(7) 0.0263(4) Uani 1 1 d . . . H12 H 0.6790 0.6890 0.2744 0.032 Uiso 1 1 calc R . . C13 C 0.77600(11) 0.59403(14) 0.29565(7) 0.0285(4) Uani 1 1 d . . . C14 C 0.84544(11) 0.55914(14) 0.27932(7) 0.0268(4) Uani 1 1 d . . . H14 H 0.8794 0.5115 0.2998 0.032 Uiso 1 1 calc R . . C15 C 0.86602(10) 0.59309(13) 0.23323(7) 0.0244(3) Uani 1 1 d . . . C16 C 0.68896(11) 0.77979(15) 0.18636(7) 0.0299(4) Uani 1 1 d . . . H16A H 0.7204 0.8393 0.1808 0.045 Uiso 1 1 calc R . . H16B H 0.6468 0.7999 0.2044 0.045 Uiso 1 1 calc R . . H16C H 0.6642 0.7499 0.1535 0.045 Uiso 1 1 calc R . . C17 C 0.75473(14) 0.55483(16) 0.34523(7) 0.0379(5) Uani 1 1 d . . . H17A H 0.7080 0.5098 0.3370 0.057 Uiso 1 1 calc R . . H17B H 0.7420 0.6122 0.3653 0.057 Uiso 1 1 calc R . . H17C H 0.8006 0.5175 0.3649 0.057 Uiso 1 1 calc R . . C18 C 0.94056(11) 0.54905(14) 0.21689(7) 0.0284(4) Uani 1 1 d . . . H18A H 0.9864 0.5948 0.2276 0.043 Uiso 1 1 calc R . . H18B H 0.9296 0.5415 0.1798 0.043 Uiso 1 1 calc R . . H18C H 0.9533 0.4828 0.2329 0.043 Uiso 1 1 calc R . . C19 C 0.97644(10) 0.79733(14) 0.08339(6) 0.0230(3) Uani 1 1 d . . . C20 C 1.03532(10) 0.73808(14) 0.06549(7) 0.0265(4) Uani 1 1 d . . . C21 C 1.10091(11) 0.78724(16) 0.05010(7) 0.0316(4) Uani 1 1 d . . . H21 H 1.1410 0.7475 0.0395 0.038 Uiso 1 1 calc R . . C22 C 1.10803(12) 0.89436(17) 0.05020(7) 0.0351(4) Uani 1 1 d . . . C23 C 1.04677(12) 0.95146(15) 0.06556(7) 0.0327(4) Uani 1 1 d . . . H23 H 1.0496 1.0231 0.0646 0.039 Uiso 1 1 calc R . . C24 C 0.98129(11) 0.90571(14) 0.08233(7) 0.0271(4) Uani 1 1 d . . . C25 C 1.02730(12) 0.62199(15) 0.06279(8) 0.0320(4) Uani 1 1 d . . . H25A H 1.0187 0.5961 0.0955 0.048 Uiso 1 1 calc R . . H25B H 1.0766 0.5926 0.0554 0.048 Uiso 1 1 calc R . . H25C H 0.9814 0.6034 0.0358 0.048 Uiso 1 1 calc R . . C26 C 1.18027(14) 0.9477(2) 0.03468(9) 0.0494(6) Uani 1 1 d . . . H26A H 1.1613 1.0078 0.0143 0.074 Uiso 1 1 calc R . . H26B H 1.2062 0.9012 0.0146 0.074 Uiso 1 1 calc R . . H26C H 1.2191 0.9681 0.0653 0.074 Uiso 1 1 calc R . . C27 C 0.91772(12) 0.97264(15) 0.09926(8) 0.0338(4) Uani 1 1 d . . . H27A H 0.8647 0.9410 0.0891 0.051 Uiso 1 1 calc R . . H27B H 0.9170 1.0392 0.0832 0.051 Uiso 1 1 calc R . . H27C H 0.9309 0.9804 0.1363 0.051 Uiso 1 1 calc R . . C28 C 0.70164(10) 0.69532(13) -0.00987(6) 0.0215(3) Uani 1 1 d . . . C29 C 0.64298(10) 0.72952(13) -0.05783(6) 0.0220(3) Uani 1 1 d . . . C30 C 0.67211(10) 0.78596(13) -0.09530(6) 0.0241(3) Uani 1 1 d . . . H30 H 0.7282 0.7985 -0.0909 0.029 Uiso 1 1 calc R . . C31 C 0.61924(11) 0.82389(14) -0.13906(7) 0.0273(4) Uani 1 1 d . . . C32 C 0.53542(11) 0.80433(15) -0.14513(7) 0.0305(4) Uani 1 1 d . . . H32 H 0.4995 0.8288 -0.1745 0.037 Uiso 1 1 calc R . . C33 C 0.50447(11) 0.74895(14) -0.10818(7) 0.0290(4) Uani 1 1 d . . . C34 C 0.55888(10) 0.71110(14) -0.06484(7) 0.0253(4) Uani 1 1 d . . . H34 H 0.5388 0.6729 -0.0402 0.030 Uiso 1 1 calc R . . C35 C 0.65223(12) 0.88571(16) -0.17900(7) 0.0355(4) Uani 1 1 d . . . H35A H 0.6361 0.9566 -0.1775 0.053 Uiso 1 1 calc R . . H35B H 0.6305 0.8586 -0.2130 0.053 Uiso 1 1 calc R . . H35C H 0.7111 0.8812 -0.1719 0.053 Uiso 1 1 calc R . . C36 C 0.41340(11) 0.73308(18) -0.11358(8) 0.0392(5) Uani 1 1 d . . . H36A H 0.4036 0.6680 -0.0985 0.059 Uiso 1 1 calc R . . H36B H 0.3873 0.7334 -0.1497 0.059 Uiso 1 1 calc R . . H36C H 0.3912 0.7877 -0.0960 0.059 Uiso 1 1 calc R . . C37 C 0.61695(10) 0.75836(14) 0.04843(6) 0.0237(3) Uani 1 1 d . . . C38 C 0.61003(11) 0.86634(15) 0.04582(7) 0.0286(4) Uani 1 1 d . . . C39 C 0.54323(12) 0.91298(15) 0.06139(7) 0.0353(4) Uani 1 1 d . . . H39 H 0.5384 0.9845 0.0597 0.042 Uiso 1 1 calc R . . C40 C 0.48399(12) 0.85639(17) 0.07928(8) 0.0381(5) Uani 1 1 d . . . C41 C 0.49183(11) 0.74971(16) 0.08105(7) 0.0335(4) Uani 1 1 d . . . H41 H 0.4524 0.7104 0.0927 0.040 Uiso 1 1 calc R . . C42 C 0.55714(10) 0.70015(15) 0.06589(7) 0.0271(4) Uani 1 1 d . . . C43 C 0.67381(13) 0.93032(16) 0.02794(8) 0.0373(4) Uani 1 1 d . . . H43A H 0.7272 0.9120 0.0474 0.056 Uiso 1 1 calc R . . H43B H 0.6637 1.0021 0.0332 0.056 Uiso 1 1 calc R . . H43C H 0.6715 0.9179 -0.0083 0.056 Uiso 1 1 calc R . . C44 C 0.41404(16) 0.9089(2) 0.09764(12) 0.0616(7) Uani 1 1 d . . . H44A H 0.3652 0.8678 0.0882 0.092 Uiso 1 1 calc R . . H44B H 0.4046 0.9757 0.0817 0.092 Uiso 1 1 calc R . . H44C H 0.4278 0.9166 0.1347 0.092 Uiso 1 1 calc R . . C45 C 0.56451(12) 0.58421(15) 0.06882(8) 0.0344(4) Uani 1 1 d . . . H45A H 0.5739 0.5580 0.0364 0.052 Uiso 1 1 calc R . . H45B H 0.5147 0.5553 0.0757 0.052 Uiso 1 1 calc R . . H45C H 0.6097 0.5655 0.0963 0.052 Uiso 1 1 calc R . . C46 C 0.79203(10) 0.61246(13) -0.05688(6) 0.0216(3) Uani 1 1 d . . . C47 C 0.85453(10) 0.65414(13) -0.07954(6) 0.0228(3) Uani 1 1 d . . . C48 C 0.87036(11) 0.60969(14) -0.12481(7) 0.0267(4) Uani 1 1 d . . . H48 H 0.9113 0.6379 -0.1399 0.032 Uiso 1 1 calc R . . C49 C 0.82678(11) 0.52460(15) -0.14807(7) 0.0295(4) Uani 1 1 d . . . C50 C 0.76712(11) 0.48265(14) -0.12437(7) 0.0296(4) Uani 1 1 d . . . H50 H 0.7380 0.4251 -0.1392 0.036 Uiso 1 1 calc R . . C51 C 0.74940(10) 0.52386(14) -0.07905(7) 0.0263(4) Uani 1 1 d . . . C52 C 0.90121(11) 0.74890(14) -0.05720(7) 0.0277(4) Uani 1 1 d . . . H52A H 0.8760 0.8091 -0.0750 0.042 Uiso 1 1 calc R . . H52B H 0.9570 0.7440 -0.0615 0.042 Uiso 1 1 calc R . . H52C H 0.9004 0.7541 -0.0209 0.042 Uiso 1 1 calc R . . C53 C 0.84513(13) 0.47789(17) -0.19693(8) 0.0397(5) Uani 1 1 d . . . H53A H 0.8679 0.5297 -0.2159 0.060 Uiso 1 1 calc R . . H53B H 0.7953 0.4516 -0.2180 0.060 Uiso 1 1 calc R . . H53C H 0.8839 0.4226 -0.1880 0.060 Uiso 1 1 calc R . . C54 C 0.68528(12) 0.47303(15) -0.05449(8) 0.0342(4) Uani 1 1 d . . . H54A H 0.7023 0.4759 -0.0174 0.051 Uiso 1 1 calc R . . H54B H 0.6789 0.4023 -0.0654 0.051 Uiso 1 1 calc R . . H54C H 0.6339 0.5086 -0.0650 0.051 Uiso 1 1 calc R . . C55 C 0.77562(11) 0.44414(14) 0.11844(7) 0.0298(4) Uani 1 1 d . . . H55A H 0.7175 0.4392 0.1032 0.036 Uiso 1 1 calc R . . H55B H 0.7822 0.4782 0.1519 0.036 Uiso 1 1 calc R . . C56 C 0.81463(13) 0.33885(15) 0.12425(8) 0.0347(4) Uani 1 1 d . . . H56A H 0.7767 0.2870 0.1319 0.042 Uiso 1 1 calc R . . H56B H 0.8639 0.3382 0.1514 0.042 Uiso 1 1 calc R . . C57 C 0.83461(14) 0.32182(15) 0.07123(9) 0.0399(5) Uani 1 1 d . . . H57A H 0.7863 0.3007 0.0460 0.048 Uiso 1 1 calc R . . H57B H 0.8773 0.2703 0.0726 0.048 Uiso 1 1 calc R . . C58 C 0.86396(12) 0.42759(15) 0.05849(8) 0.0347(4) Uani 1 1 d . . . H58A H 0.9227 0.4346 0.0715 0.042 Uiso 1 1 calc R . . H58B H 0.8521 0.4390 0.0212 0.042 Uiso 1 1 calc R . . C59 C 1.03910(18) 0.2788(2) 0.26790(12) 0.0666(8) Uani 1 1 d . . . H59A H 1.0037 0.2692 0.2926 0.080 Uiso 1 1 calc R . . H59B H 1.0616 0.3481 0.2723 0.080 Uiso 1 1 calc R . . C60 C 1.10733(16) 0.2017(2) 0.27824(12) 0.0629(7) Uani 1 1 d . . . H60A H 1.0959 0.1471 0.3010 0.075 Uiso 1 1 calc R . . H60B H 1.1591 0.2343 0.2937 0.075 Uiso 1 1 calc R . . C61 C 1.1084(2) 0.1605(2) 0.22367(15) 0.0788(10) Uani 1 1 d . . . H61A H 1.1444 0.2008 0.2067 0.095 Uiso 1 1 calc R . . H61B H 1.1246 0.0884 0.2245 0.095 Uiso 1 1 calc R . . C62 C 1.01833(18) 0.1746(2) 0.19746(12) 0.0614(7) Uani 1 1 d . . . H62A H 1.0124 0.1790 0.1601 0.074 Uiso 1 1 calc R . . H62B H 0.9857 0.1171 0.2055 0.074 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 0.0169(3) 0.0219(3) 0.0220(3) 0.0006(2) 0.0033(2) -0.0016(2) O1 0.0312(6) 0.0216(6) 0.0320(6) 0.0014(5) 0.0124(5) -0.0006(5) O2 0.0548(11) 0.0672(13) 0.0804(14) -0.0011(10) -0.0093(10) 0.0124(10) N1 0.0175(6) 0.0250(7) 0.0224(7) 0.0004(5) 0.0044(5) -0.0008(5) N2 0.0189(7) 0.0239(7) 0.0241(7) -0.0003(5) 0.0043(5) -0.0030(5) N3 0.0177(6) 0.0308(8) 0.0223(7) 0.0019(6) 0.0044(5) -0.0004(6) N4 0.0176(6) 0.0255(7) 0.0222(7) -0.0005(5) 0.0045(5) -0.0012(5) C1 0.0182(7) 0.0206(8) 0.0235(8) 0.0005(6) 0.0034(6) 0.0020(6) C2 0.0224(8) 0.0216(8) 0.0245(8) 0.0024(6) 0.0025(6) -0.0026(6) C3 0.0221(8) 0.0250(8) 0.0283(9) 0.0009(7) 0.0034(7) -0.0011(7) C4 0.0265(9) 0.0301(9) 0.0321(9) 0.0027(7) -0.0015(7) -0.0036(7) C5 0.0345(10) 0.0307(10) 0.0289(9) -0.0027(7) -0.0037(8) -0.0069(8) C6 0.0406(10) 0.0263(9) 0.0250(9) 0.0007(7) 0.0057(7) -0.0022(8) C7 0.0263(9) 0.0249(8) 0.0261(8) 0.0024(7) 0.0056(7) -0.0011(7) C8 0.0257(10) 0.0443(12) 0.0475(12) -0.0037(9) -0.0037(8) -0.0071(9) C9 0.0526(13) 0.0392(11) 0.0326(10) -0.0094(8) 0.0090(9) -0.0017(10) C10 0.0202(8) 0.0226(8) 0.0210(8) -0.0011(6) 0.0035(6) -0.0039(6) C11 0.0212(8) 0.0247(8) 0.0241(8) -0.0031(6) 0.0041(6) -0.0032(6) C12 0.0242(8) 0.0290(9) 0.0276(9) -0.0061(7) 0.0098(7) -0.0065(7) C13 0.0347(9) 0.0270(9) 0.0243(8) -0.0022(7) 0.0075(7) -0.0102(7) C14 0.0297(9) 0.0241(8) 0.0253(8) 0.0022(7) 0.0023(7) -0.0036(7) C15 0.0228(8) 0.0237(8) 0.0257(8) -0.0009(6) 0.0029(6) -0.0033(7) C16 0.0239(9) 0.0337(10) 0.0331(9) 0.0009(7) 0.0080(7) 0.0040(7) C17 0.0509(12) 0.0361(11) 0.0296(10) 0.0001(8) 0.0146(9) -0.0115(9) C18 0.0247(8) 0.0275(9) 0.0322(9) 0.0018(7) 0.0038(7) 0.0034(7) C19 0.0183(8) 0.0298(9) 0.0200(8) 0.0002(6) 0.0017(6) -0.0032(6) C20 0.0222(8) 0.0323(9) 0.0244(8) -0.0003(7) 0.0033(7) -0.0015(7) C21 0.0206(8) 0.0467(11) 0.0288(9) -0.0020(8) 0.0080(7) -0.0016(8) C22 0.0271(9) 0.0475(12) 0.0314(10) -0.0001(8) 0.0073(7) -0.0139(8) C23 0.0331(10) 0.0316(10) 0.0334(10) 0.0002(8) 0.0067(8) -0.0107(8) C24 0.0257(9) 0.0287(9) 0.0259(8) -0.0009(7) 0.0029(7) -0.0039(7) C25 0.0292(9) 0.0328(10) 0.0360(10) -0.0010(8) 0.0116(8) 0.0054(8) C26 0.0369(11) 0.0646(15) 0.0507(13) -0.0039(11) 0.0181(10) -0.0215(11) C27 0.0363(10) 0.0265(9) 0.0389(10) 0.0013(8) 0.0086(8) 0.0004(8) C28 0.0187(7) 0.0226(8) 0.0233(8) 0.0008(6) 0.0045(6) -0.0041(6) C29 0.0198(8) 0.0229(8) 0.0231(8) -0.0017(6) 0.0038(6) -0.0002(6) C30 0.0221(8) 0.0256(8) 0.0247(8) -0.0017(6) 0.0052(6) 0.0001(7) C31 0.0296(9) 0.0279(9) 0.0243(8) 0.0011(7) 0.0052(7) 0.0024(7) C32 0.0274(9) 0.0337(10) 0.0269(9) 0.0023(7) -0.0028(7) 0.0036(7) C33 0.0225(8) 0.0313(9) 0.0313(9) -0.0017(7) 0.0011(7) 0.0001(7) C34 0.0219(8) 0.0276(9) 0.0262(8) 0.0001(7) 0.0049(7) -0.0016(7) C35 0.0367(10) 0.0409(11) 0.0298(9) 0.0089(8) 0.0086(8) 0.0040(9) C36 0.0222(9) 0.0466(12) 0.0450(12) 0.0072(9) -0.0021(8) -0.0008(8) C37 0.0184(8) 0.0314(9) 0.0205(8) 0.0001(6) 0.0019(6) 0.0013(7) C38 0.0275(9) 0.0326(10) 0.0246(8) -0.0015(7) 0.0032(7) -0.0028(7) C39 0.0395(11) 0.0302(10) 0.0350(10) -0.0019(8) 0.0052(8) 0.0080(8) C40 0.0288(10) 0.0476(12) 0.0383(11) 0.0001(9) 0.0080(8) 0.0086(9) C41 0.0206(8) 0.0453(11) 0.0362(10) 0.0026(8) 0.0098(7) -0.0005(8) C42 0.0208(8) 0.0346(10) 0.0259(8) 0.0016(7) 0.0050(7) 0.0005(7) C43 0.0474(12) 0.0319(10) 0.0347(10) -0.0045(8) 0.0132(9) -0.0108(9) C44 0.0500(14) 0.0635(17) 0.0793(19) 0.0069(14) 0.0318(14) 0.0222(13) C45 0.0316(10) 0.0357(10) 0.0395(10) 0.0072(8) 0.0156(8) -0.0033(8) C46 0.0180(7) 0.0237(8) 0.0224(8) 0.0006(6) 0.0025(6) 0.0026(6) C47 0.0196(8) 0.0253(8) 0.0229(8) 0.0020(6) 0.0029(6) 0.0033(6) C48 0.0236(8) 0.0317(9) 0.0256(8) 0.0038(7) 0.0072(7) 0.0066(7) C49 0.0290(9) 0.0321(9) 0.0262(9) -0.0020(7) 0.0025(7) 0.0105(7) C50 0.0253(9) 0.0288(9) 0.0323(9) -0.0072(7) 0.0003(7) 0.0022(7) C51 0.0205(8) 0.0276(9) 0.0295(9) -0.0020(7) 0.0021(7) 0.0003(7) C52 0.0227(8) 0.0301(9) 0.0311(9) 0.0012(7) 0.0074(7) -0.0033(7) C53 0.0420(11) 0.0436(12) 0.0337(10) -0.0073(9) 0.0082(8) 0.0145(9) C54 0.0289(9) 0.0290(9) 0.0456(11) -0.0054(8) 0.0096(8) -0.0080(8) C55 0.0300(9) 0.0281(9) 0.0330(9) 0.0036(7) 0.0100(7) -0.0044(7) C56 0.0370(10) 0.0261(9) 0.0399(11) 0.0072(8) 0.0050(8) -0.0028(8) C57 0.0440(12) 0.0260(10) 0.0514(12) -0.0019(9) 0.0137(10) 0.0034(9) C58 0.0358(10) 0.0290(10) 0.0428(11) -0.0031(8) 0.0160(8) 0.0037(8) C59 0.0596(17) 0.0605(17) 0.0728(19) 0.0146(14) -0.0024(14) 0.0047(14) C60 0.0390(13) 0.0589(16) 0.089(2) 0.0179(15) 0.0079(13) 0.0011(12) C61 0.0690(19) 0.0518(16) 0.129(3) 0.0332(18) 0.050(2) 0.0140(14) C62 0.0732(18) 0.0482(15) 0.0663(17) 0.0031(12) 0.0222(14) -0.0159(13) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Mg1 O1 2.0626(13) . ? Mg1 N2 2.0883(15) . ? Mg1 N3 2.0964(15) . ? Mg1 N4 2.1435(15) . ? Mg1 N1 2.1488(15) . ? Mg1 C28 2.5246(17) . ? Mg1 C1 2.5272(17) . ? O1 C58 1.456(2) . ? O1 C55 1.458(2) . ? O2 C59 1.399(3) . ? O2 C62 1.403(3) . ? N1 C1 1.331(2) . ? N1 C10 1.414(2) . ? N2 C1 1.338(2) . ? N2 C19 1.416(2) . ? N3 C28 1.336(2) . ? N3 C37 1.416(2) . ? N4 C28 1.335(2) . ? N4 C46 1.415(2) . ? C1 C2 1.498(2) . ? C2 C7 1.393(2) . ? C2 C3 1.395(2) . ? C3 C4 1.394(2) . ? C3 H3 0.9300 . ? C4 C5 1.392(3) . ? C4 C8 1.505(3) . ? C5 C6 1.393(3) . ? C5 H5 0.9300 . ? C6 C7 1.392(2) . ? C6 C9 1.507(3) . ? C7 H7 0.9300 . ? C8 H8A 0.9600 . ? C8 H8B 0.9600 . ? C8 H8C 0.9600 . ? C9 H9A 0.9600 . ? C9 H9B 0.9600 . ? C9 H9C 0.9600 . ? C10 C15 1.410(2) . ? C10 C11 1.411(2) . ? C11 C12 1.392(2) . ? C11 C16 1.500(2) . ? C12 C13 1.393(3) . ? C12 H12 0.9300 . ? C13 C14 1.388(3) . ? C13 C17 1.508(2) . ? C14 C15 1.397(2) . ? C14 H14 0.9300 . ? C15 C18 1.506(2) . ? C16 H16A 0.9600 . ? C16 H16B 0.9600 . ? C16 H16C 0.9600 . ? C17 H17A 0.9600 . ? C17 H17B 0.9600 . ? C17 H17C 0.9600 . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? C19 C20 1.400(2) . ? C19 C24 1.407(3) . ? C20 C21 1.393(2) . ? C20 C25 1.510(3) . ? C21 C22 1.392(3) . ? C21 H21 0.9300 . ? C22 C23 1.385(3) . ? C22 C26 1.513(3) . ? C23 C24 1.389(3) . ? C23 H23 0.9300 . ? C24 C27 1.504(3) . ? C25 H25A 0.9600 . ? C25 H25B 0.9600 . ? C25 H25C 0.9600 . ? C26 H26A 0.9600 . ? C26 H26B 0.9600 . ? C26 H26C 0.9600 . ? C27 H27A 0.9600 . ? C27 H27B 0.9600 . ? C27 H27C 0.9600 . ? C28 C29 1.494(2) . ? C29 C30 1.392(2) . ? C29 C34 1.393(2) . ? C30 C31 1.387(2) . ? C30 H30 0.9300 . ? C31 C32 1.393(3) . ? C31 C35 1.511(2) . ? C32 C33 1.389(3) . ? C32 H32 0.9300 . ? C33 C34 1.391(2) . ? C33 C36 1.506(3) . ? C34 H34 0.9300 . ? C35 H35A 0.9600 . ? C35 H35B 0.9600 . ? C35 H35C 0.9600 . ? C36 H36A 0.9600 . ? C36 H36B 0.9600 . ? C36 H36C 0.9600 . ? C37 C42 1.399(2) . ? C37 C38 1.404(3) . ? C38 C39 1.398(3) . ? C38 C43 1.496(3) . ? C39 C40 1.386(3) . ? C39 H39 0.9300 . ? C40 C41 1.388(3) . ? C40 C44 1.510(3) . ? C41 C42 1.389(3) . ? C41 H41 0.9300 . ? C42 C45 1.507(3) . ? C43 H43A 0.9600 . ? C43 H43B 0.9600 . ? C43 H43C 0.9600 . ? C44 H44A 0.9600 . ? C44 H44B 0.9600 . ? C44 H44C 0.9600 . ? C45 H45A 0.9600 . ? C45 H45B 0.9600 . ? C45 H45C 0.9600 . ? C46 C47 1.408(2) . ? C46 C51 1.411(2) . ? C47 C48 1.395(2) . ? C47 C52 1.505(2) . ? C48 C49 1.390(3) . ? C48 H48 0.9300 . ? C49 C50 1.387(3) . ? C49 C53 1.507(3) . ? C50 C51 1.392(3) . ? C50 H50 0.9300 . ? C51 C54 1.507(3) . ? C52 H52A 0.9600 . ? C52 H52B 0.9600 . ? C52 H52C 0.9600 . ? C53 H53A 0.9600 . ? C53 H53B 0.9600 . ? C53 H53C 0.9600 . ? C54 H54A 0.9600 . ? C54 H54B 0.9600 . ? C54 H54C 0.9600 . ? C55 C56 1.504(3) . ? C55 H55A 0.9700 . ? C55 H55B 0.9700 . ? C56 C57 1.515(3) . ? C56 H56A 0.9700 . ? C56 H56B 0.9700 . ? C57 C58 1.515(3) . ? C57 H57A 0.9700 . ? C57 H57B 0.9700 . ? C58 H58A 0.9700 . ? C58 H58B 0.9700 . ? C59 C60 1.493(4) . ? C59 H59A 0.9700 . ? C59 H59B 0.9700 . ? C60 C61 1.535(5) . ? C60 H60A 0.9700 . ? C60 H60B 0.9700 . ? C61 C62 1.525(4) . ? C61 H61A 0.9700 . ? C61 H61B 0.9700 . ? C62 H62A 0.9700 . ? C62 H62B 0.9700 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag O1 Mg1 N2 115.08(6) . . ? O1 Mg1 N3 115.31(6) . . ? N2 Mg1 N3 129.58(6) . . ? O1 Mg1 N4 97.87(6) . . ? N2 Mg1 N4 110.65(6) . . ? N3 Mg1 N4 63.80(5) . . ? O1 Mg1 N1 95.55(5) . . ? N2 Mg1 N1 63.71(5) . . ? N3 Mg1 N1 109.42(6) . . ? N4 Mg1 N1 166.56(6) . . ? O1 Mg1 C28 110.72(6) . . ? N2 Mg1 C28 124.37(6) . . ? N3 Mg1 C28 31.93(5) . . ? N4 Mg1 C28 31.93(5) . . ? N1 Mg1 C28 139.78(6) . . ? O1 Mg1 C1 107.42(5) . . ? N2 Mg1 C1 31.94(5) . . ? N3 Mg1 C1 125.17(6) . . ? N4 Mg1 C1 141.49(6) . . ? N1 Mg1 C1 31.77(5) . . ? C28 Mg1 C1 141.85(6) . . ? C58 O1 C55 109.23(13) . . ? C58 O1 Mg1 128.38(11) . . ? C55 O1 Mg1 122.18(10) . . ? C59 O2 C62 107.6(2) . . ? C1 N1 C10 123.11(14) . . ? C1 N1 Mg1 89.99(10) . . ? C10 N1 Mg1 142.91(11) . . ? C1 N2 C19 123.85(14) . . ? C1 N2 Mg1 92.41(10) . . ? C19 N2 Mg1 143.60(11) . . ? C28 N3 C37 123.73(14) . . ? C28 N3 Mg1 91.98(10) . . ? C37 N3 Mg1 142.49(11) . . ? C28 N4 C46 120.59(14) . . ? C28 N4 Mg1 89.97(10) . . ? C46 N4 Mg1 146.69(11) . . ? N1 C1 N2 113.88(14) . . ? N1 C1 C2 123.03(14) . . ? N2 C1 C2 123.08(14) . . ? N1 C1 Mg1 58.24(8) . . ? N2 C1 Mg1 55.65(8) . . ? C2 C1 Mg1 178.73(12) . . ? C7 C2 C3 119.11(16) . . ? C7 C2 C1 120.10(15) . . ? C3 C2 C1 120.75(15) . . ? C4 C3 C2 121.02(17) . . ? C4 C3 H3 119.5 . . ? C2 C3 H3 119.5 . . ? C5 C4 C3 118.45(17) . . ? C5 C4 C8 121.24(17) . . ? C3 C4 C8 120.28(18) . . ? C4 C5 C6 121.85(17) . . ? C4 C5 H5 119.1 . . ? C6 C5 H5 119.1 . . ? C7 C6 C5 118.48(17) . . ? C7 C6 C9 120.94(18) . . ? C5 C6 C9 120.58(17) . . ? C6 C7 C2 121.08(17) . . ? C6 C7 H7 119.5 . . ? C2 C7 H7 119.5 . . ? C4 C8 H8A 109.5 . . ? C4 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C4 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C6 C9 H9A 109.5 . . ? C6 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C6 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C15 C10 C11 119.03(15) . . ? C15 C10 N1 121.23(15) . . ? C11 C10 N1 119.43(15) . . ? C12 C11 C10 119.60(16) . . ? C12 C11 C16 119.81(16) . . ? C10 C11 C16 120.59(15) . . ? C11 C12 C13 122.07(16) . . ? C11 C12 H12 119.0 . . ? C13 C12 H12 119.0 . . ? C14 C13 C12 117.73(16) . . ? C14 C13 C17 121.09(17) . . ? C12 C13 C17 121.17(17) . . ? C13 C14 C15 122.29(16) . . ? C13 C14 H14 118.9 . . ? C15 C14 H14 118.9 . . ? C14 C15 C10 119.25(16) . . ? C14 C15 C18 119.46(16) . . ? C10 C15 C18 121.27(15) . . ? 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 . . ? C13 C17 H17A 109.5 . . ? C13 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C13 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 . . ? C20 C19 C24 119.57(16) . . ? C20 C19 N2 117.84(15) . . ? C24 C19 N2 122.50(15) . . ? C21 C20 C19 119.41(17) . . ? C21 C20 C25 120.55(16) . . ? C19 C20 C25 120.03(15) . . ? C22 C21 C20 121.74(18) . . ? C22 C21 H21 119.1 . . ? C20 C21 H21 119.1 . . ? C23 C22 C21 117.72(17) . . ? C23 C22 C26 120.5(2) . . ? C21 C22 C26 121.8(2) . . ? C22 C23 C24 122.48(18) . . ? C22 C23 H23 118.8 . . ? C24 C23 H23 118.8 . . ? C23 C24 C19 118.94(17) . . ? C23 C24 C27 119.55(17) . . ? C19 C24 C27 121.51(16) . . ? 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 . . ? C22 C26 H26A 109.5 . . ? C22 C26 H26B 109.5 . . ? H26A C26 H26B 109.5 . . ? C22 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 . . ? N4 C28 N3 114.06(14) . . ? N4 C28 C29 122.86(14) . . ? N3 C28 C29 122.99(15) . . ? N4 C28 Mg1 58.11(8) . . ? N3 C28 Mg1 56.09(8) . . ? C29 C28 Mg1 173.87(12) . . ? C30 C29 C34 118.85(15) . . ? C30 C29 C28 119.44(14) . . ? C34 C29 C28 121.61(15) . . ? C31 C30 C29 121.34(16) . . ? C31 C30 H30 119.3 . . ? C29 C30 H30 119.3 . . ? C30 C31 C32 118.64(16) . . ? C30 C31 C35 120.38(16) . . ? C32 C31 C35 120.98(16) . . ? C33 C32 C31 121.32(16) . . ? C33 C32 H32 119.3 . . ? C31 C32 H32 119.3 . . ? C32 C33 C34 118.89(16) . . ? C32 C33 C36 120.99(17) . . ? C34 C33 C36 120.09(17) . . ? C33 C34 C29 120.95(16) . . ? C33 C34 H34 119.5 . . ? C29 C34 H34 119.5 . . ? C31 C35 H35A 109.5 . . ? C31 C35 H35B 109.5 . . ? H35A C35 H35B 109.5 . . ? C31 C35 H35C 109.5 . . ? H35A C35 H35C 109.5 . . ? H35B C35 H35C 109.5 . . ? C33 C36 H36A 109.5 . . ? C33 C36 H36B 109.5 . . ? H36A C36 H36B 109.5 . . ? C33 C36 H36C 109.5 . . ? H36A C36 H36C 109.5 . . ? H36B C36 H36C 109.5 . . ? C42 C37 C38 119.75(16) . . ? C42 C37 N3 118.33(16) . . ? C38 C37 N3 121.72(16) . . ? C39 C38 C37 118.58(17) . . ? C39 C38 C43 120.69(18) . . ? C37 C38 C43 120.71(17) . . ? C40 C39 C38 122.31(18) . . ? C40 C39 H39 118.8 . . ? C38 C39 H39 118.8 . . ? C39 C40 C41 118.00(18) . . ? C39 C40 C44 121.3(2) . . ? C41 C40 C44 120.7(2) . . ? C40 C41 C42 121.61(18) . . ? C40 C41 H41 119.2 . . ? C42 C41 H41 119.2 . . ? C41 C42 C37 119.75(17) . . ? C41 C42 C45 120.39(16) . . ? C37 C42 C45 119.86(16) . . ? C38 C43 H43A 109.5 . . ? C38 C43 H43B 109.5 . . ? H43A C43 H43B 109.5 . . ? C38 C43 H43C 109.5 . . ? H43A C43 H43C 109.5 . . ? H43B C43 H43C 109.5 . . ? C40 C44 H44A 109.5 . . ? C40 C44 H44B 109.5 . . ? H44A C44 H44B 109.5 . . ? C40 C44 H44C 109.5 . . ? H44A C44 H44C 109.5 . . ? H44B C44 H44C 109.5 . . ? C42 C45 H45A 109.5 . . ? C42 C45 H45B 109.5 . . ? H45A C45 H45B 109.5 . . ? C42 C45 H45C 109.5 . . ? H45A C45 H45C 109.5 . . ? H45B C45 H45C 109.5 . . ? C47 C46 C51 119.29(15) . . ? C47 C46 N4 120.18(15) . . ? C51 C46 N4 120.44(15) . . ? C48 C47 C46 119.23(16) . . ? C48 C47 C52 119.77(15) . . ? C46 C47 C52 120.92(15) . . ? C49 C48 C47 122.00(17) . . ? C49 C48 H48 119.0 . . ? C47 C48 H48 119.0 . . ? C50 C49 C48 118.00(16) . . ? C50 C49 C53 121.01(18) . . ? C48 C49 C53 120.98(18) . . ? C49 C50 C51 122.14(17) . . ? C49 C50 H50 118.9 . . ? C51 C50 H50 118.9 . . ? C50 C51 C46 119.27(16) . . ? C50 C51 C54 119.53(16) . . ? C46 C51 C54 121.21(16) . . ? C47 C52 H52A 109.5 . . ? C47 C52 H52B 109.5 . . ? H52A C52 H52B 109.5 . . ? C47 C52 H52C 109.5 . . ? H52A C52 H52C 109.5 . . ? H52B C52 H52C 109.5 . . ? C49 C53 H53A 109.5 . . ? C49 C53 H53B 109.5 . . ? H53A C53 H53B 109.5 . . ? C49 C53 H53C 109.5 . . ? H53A C53 H53C 109.5 . . ? H53B C53 H53C 109.5 . . ? C51 C54 H54A 109.5 . . ? C51 C54 H54B 109.5 . . ? H54A C54 H54B 109.5 . . ? C51 C54 H54C 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? O1 C55 C56 104.99(15) . . ? O1 C55 H55A 110.7 . . ? C56 C55 H55A 110.7 . . ? O1 C55 H55B 110.7 . . ? C56 C55 H55B 110.7 . . ? H55A C55 H55B 108.8 . . ? C55 C56 C57 102.14(15) . . ? C55 C56 H56A 111.3 . . ? C57 C56 H56A 111.3 . . ? C55 C56 H56B 111.3 . . ? C57 C56 H56B 111.3 . . ? H56A C56 H56B 109.2 . . ? C56 C57 C58 102.34(16) . . ? C56 C57 H57A 111.3 . . ? C58 C57 H57A 111.3 . . ? C56 C57 H57B 111.3 . . ? C58 C57 H57B 111.3 . . ? H57A C57 H57B 109.2 . . ? O1 C58 C57 105.26(15) . . ? O1 C58 H58A 110.7 . . ? C57 C58 H58A 110.7 . . ? O1 C58 H58B 110.7 . . ? C57 C58 H58B 110.7 . . ? H58A C58 H58B 108.8 . . ? O2 C59 C60 110.2(3) . . ? O2 C59 H59A 109.6 . . ? C60 C59 H59A 109.6 . . ? O2 C59 H59B 109.6 . . ? C60 C59 H59B 109.6 . . ? H59A C59 H59B 108.1 . . ? C59 C60 C61 102.5(2) . . ? C59 C60 H60A 111.3 . . ? C61 C60 H60A 111.3 . . ? C59 C60 H60B 111.3 . . ? C61 C60 H60B 111.3 . . ? H60A C60 H60B 109.2 . . ? C62 C61 C60 100.5(2) . . ? C62 C61 H61A 111.7 . . ? C60 C61 H61A 111.7 . . ? C62 C61 H61B 111.7 . . ? C60 C61 H61B 111.7 . . ? H61A C61 H61B 109.4 . . ? O2 C62 C61 105.9(2) . . ? O2 C62 H62A 110.6 . . ? C61 C62 H62A 110.6 . . ? O2 C62 H62B 110.6 . . ? C61 C62 H62B 110.6 . . ? H62A C62 H62B 108.7 . . ? _diffrn_measured_fraction_theta_max 0.974 _diffrn_reflns_theta_full 75.22 _diffrn_measured_fraction_theta_full 0.974 _refine_diff_density_max 0.632 _refine_diff_density_min -0.309 _refine_diff_density_rms 0.051 _database_code_depnum_ccdc_archive 'CCDC 951588' #==END data_6 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C66 H86 Mg N4, C4 H8 O' _chemical_formula_sum 'C70 H94 Mg N4 O' _chemical_formula_weight 1031.80 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 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' 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' O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' _symmetry_space_group_name_Hall '-P 2ybc' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 18.2661(3) _cell_length_b 18.2865(2) _cell_length_c 19.1208(2) _cell_angle_alpha 90.00 _cell_angle_beta 103.6657(13) _cell_angle_gamma 90.00 _cell_volume 6206.02(14) _cell_formula_units_Z 4 _cell_measurement_temperature 90(2) _cell_measurement_reflns_used 12673 _cell_measurement_theta_min 3.39 _cell_measurement_theta_max 74.28 _exptl_crystal_description block _exptl_crystal_colour colourless _exptl_crystal_size_min 0.1684 _exptl_crystal_size_mid 0.1912 _exptl_crystal_size_max 0.3546 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.104 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 2248 _exptl_absorpt_coefficient_mu 0.578 _exptl_absorpt_correction_type gaussian _exptl_absorpt_correction_T_min 0.858 _exptl_absorpt_correction_T_max 1.298 _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11) Numerical absorption correction based on gaussian integration over a multifaceted crystal model ; _exptl_special_details ; ? ; _diffrn_ambient_temperature 90(2) _diffrn_radiation_wavelength 1.54184 _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_source 'SuperNova (Cu) X-ray Source' _diffrn_radiation_monochromator mirror _diffrn_measurement_device_type 'SuperNova, Single source at offset), Atlas' _diffrn_measurement_method '\w scans' _diffrn_detector_area_resol_mean 10.3613 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_%s 0 _diffrn_reflns_number 29257 _diffrn_reflns_av_R_equivalents 0.0361 _diffrn_reflns_av_sigmaI/netI 0.0398 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_k_min -21 _diffrn_reflns_limit_k_max 22 _diffrn_reflns_limit_l_min -19 _diffrn_reflns_limit_l_max 23 _diffrn_reflns_theta_min 3.39 _diffrn_reflns_theta_max 74.45 _reflns_number_total 12334 _reflns_number_gt 10796 _reflns_threshold_expression >2sigma(I) _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET) (compiled Oct 27 2011,15:02:11) ; _computing_structure_solution 'SHELXS97 (Sheldrick, 2008) ' _computing_structure_refinement 'SHELXL97 (Sheldrick, 2008)' _computing_molecular_graphics Olex2 _computing_publication_material 'enCIFer(Allen et al.,2004);PLATON(Spek,2003)' _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. The anisotropic displacements parameters of atoms O1, C67, C68, C69 and C70 of the lattice thf molecule were restrained. ; _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^)+(0.0331P)^2^+33.2416P] 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 12334 _refine_ls_number_parameters 705 _refine_ls_number_restraints 10 _refine_ls_R_factor_all 0.1063 _refine_ls_R_factor_gt 0.0980 _refine_ls_wR_factor_ref 0.2431 _refine_ls_wR_factor_gt 0.2393 _refine_ls_goodness_of_fit_ref 1.150 _refine_ls_restrained_S_all 1.150 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Mg1 Mg 0.75884(7) 0.52903(7) 0.26237(6) 0.0137(3) Uani 1 1 d . . . O1 O 0.7736(3) 0.4359(3) 0.7733(3) 0.0721(13) Uani 1 1 d U . . N1 N 0.70735(17) 0.49817(17) 0.34262(16) 0.0150(6) Uani 1 1 d . . . N2 N 0.64894(17) 0.56254(17) 0.24558(16) 0.0149(6) Uani 1 1 d . . . N3 N 0.85850(17) 0.58158(16) 0.26595(16) 0.0140(6) Uani 1 1 d . . . N4 N 0.81167(17) 0.49585(16) 0.18335(16) 0.0143(6) Uani 1 1 d . . . C1 C 0.6446(2) 0.53281(19) 0.30826(19) 0.0129(7) Uani 1 1 d . . . C2 C 0.5770(2) 0.5402(2) 0.33949(19) 0.0148(7) Uani 1 1 d . . . C3 C 0.5498(2) 0.6096(2) 0.3480(2) 0.0207(8) Uani 1 1 d . . . H3 H 0.5720 0.6501 0.3322 0.025 Uiso 1 1 calc R . . C4 C 0.4888(2) 0.6192(2) 0.3803(2) 0.0252(9) Uani 1 1 d . . . C5 C 0.4564(2) 0.5576(2) 0.4025(2) 0.0229(8) Uani 1 1 d . . . H5 H 0.4161 0.5633 0.4240 0.027 Uiso 1 1 calc R . . C6 C 0.4821(2) 0.4874(2) 0.3936(2) 0.0182(8) Uani 1 1 d . . . C7 C 0.5434(2) 0.4792(2) 0.36193(19) 0.0174(7) Uani 1 1 d . . . H7 H 0.5617 0.4327 0.3559 0.021 Uiso 1 1 calc R . . C8 C 0.4602(3) 0.6947(3) 0.3911(3) 0.0445(14) Uani 1 1 d . . . H8A H 0.4333 0.7140 0.3456 0.067 Uiso 1 1 calc R . . H8B H 0.5020 0.7261 0.4113 0.067 Uiso 1 1 calc R . . H8C H 0.4271 0.6921 0.4233 0.067 Uiso 1 1 calc R . . C9 C 0.4439(2) 0.4221(2) 0.4165(2) 0.0271(9) Uani 1 1 d . . . H9A H 0.4796 0.3831 0.4296 0.041 Uiso 1 1 calc R . . H9B H 0.4035 0.4066 0.3775 0.041 Uiso 1 1 calc R . . H9C H 0.4240 0.4349 0.4571 0.041 Uiso 1 1 calc R . . C10 C 0.7184(2) 0.4758(2) 0.41582(19) 0.0151(7) Uani 1 1 d . . . C11 C 0.7164(2) 0.4006(2) 0.4312(2) 0.0175(8) Uani 1 1 d . . . C12 C 0.7278(2) 0.3784(2) 0.5028(2) 0.0221(8) Uani 1 1 d . . . H12 H 0.7262 0.3289 0.5133 0.026 Uiso 1 1 calc R . . C13 C 0.7415(2) 0.4286(2) 0.5580(2) 0.0236(9) Uani 1 1 d . . . H13 H 0.7478 0.4131 0.6054 0.028 Uiso 1 1 calc R . . C14 C 0.7457(2) 0.5023(2) 0.5427(2) 0.0204(8) Uani 1 1 d . . . H14 H 0.7559 0.5360 0.5802 0.024 Uiso 1 1 calc R . . C15 C 0.7351(2) 0.5272(2) 0.4718(2) 0.0161(7) Uani 1 1 d . . . C16 C 0.7053(2) 0.3432(2) 0.3721(2) 0.0231(8) Uani 1 1 d . . . H16 H 0.6862 0.3680 0.3259 0.028 Uiso 1 1 calc R . . C17 C 0.7816(3) 0.3083(2) 0.3708(2) 0.0287(9) Uani 1 1 d . . . H17A H 0.7742 0.2713 0.3342 0.043 Uiso 1 1 calc R . . H17B H 0.8032 0.2867 0.4168 0.043 Uiso 1 1 calc R . . H17C H 0.8149 0.3452 0.3605 0.043 Uiso 1 1 calc R . . C18 C 0.6486(3) 0.2838(2) 0.3796(3) 0.0329(10) Uani 1 1 d . . . H18A H 0.6373 0.2543 0.3368 0.049 Uiso 1 1 calc R . . H18B H 0.6031 0.3062 0.3861 0.049 Uiso 1 1 calc R . . H18C H 0.6697 0.2535 0.4204 0.049 Uiso 1 1 calc R . . C19 C 0.7480(2) 0.6075(2) 0.4582(2) 0.0190(8) Uani 1 1 d . . . H19 H 0.7310 0.6162 0.4064 0.023 Uiso 1 1 calc R . . C20 C 0.8328(2) 0.6246(3) 0.4806(2) 0.0273(9) Uani 1 1 d . . . H20A H 0.8589 0.5960 0.4521 0.041 Uiso 1 1 calc R . . H20B H 0.8517 0.6129 0.5305 0.041 Uiso 1 1 calc R . . H20C H 0.8407 0.6756 0.4731 0.041 Uiso 1 1 calc R . . C21 C 0.7039(3) 0.6590(2) 0.4966(3) 0.0291(9) Uani 1 1 d . . . H21A H 0.6515 0.6459 0.4842 0.044 Uiso 1 1 calc R . . H21B H 0.7096 0.7085 0.4819 0.044 Uiso 1 1 calc R . . H21C H 0.7230 0.6550 0.5477 0.044 Uiso 1 1 calc R . . C22 C 0.5847(2) 0.5826(2) 0.19081(19) 0.0158(7) Uani 1 1 d . . . C23 C 0.5734(2) 0.6561(2) 0.1702(2) 0.0181(8) Uani 1 1 d . . . C24 C 0.5138(2) 0.6739(2) 0.1122(2) 0.0244(9) Uani 1 1 d . . . H24 H 0.5059 0.7226 0.0986 0.029 Uiso 1 1 calc R . . C25 C 0.4667(2) 0.6213(2) 0.0748(2) 0.0269(9) Uani 1 1 d . . . H25 H 0.4271 0.6344 0.0366 0.032 Uiso 1 1 calc R . . C26 C 0.4787(2) 0.5484(2) 0.0944(2) 0.0234(8) Uani 1 1 d . . . H26 H 0.4472 0.5129 0.0685 0.028 Uiso 1 1 calc R . . C27 C 0.5373(2) 0.5275(2) 0.1521(2) 0.0179(8) Uani 1 1 d . . . C28 C 0.6253(2) 0.7163(2) 0.2079(2) 0.0198(8) Uani 1 1 d . . . H28 H 0.6605 0.6946 0.2495 0.024 Uiso 1 1 calc R . . C29 C 0.6714(2) 0.7478(2) 0.1575(2) 0.0239(9) Uani 1 1 d . . . H29A H 0.7041 0.7107 0.1465 0.036 Uiso 1 1 calc R . . H29B H 0.7010 0.7883 0.1806 0.036 Uiso 1 1 calc R . . H29C H 0.6379 0.7643 0.1138 0.036 Uiso 1 1 calc R . . C30 C 0.5819(3) 0.7776(2) 0.2358(2) 0.0277(9) Uani 1 1 d . . . H30A H 0.5517 0.7569 0.2656 0.042 Uiso 1 1 calc R . . H30B H 0.5499 0.8023 0.1957 0.042 Uiso 1 1 calc R . . H30C H 0.6170 0.8119 0.2633 0.042 Uiso 1 1 calc R . . C31 C 0.5532(2) 0.4472(2) 0.1701(2) 0.0200(8) Uani 1 1 d . . . H31 H 0.5692 0.4427 0.2225 0.024 Uiso 1 1 calc R . . C32 C 0.6174(3) 0.4200(2) 0.1382(3) 0.0296(10) Uani 1 1 d . . . H32A H 0.6298 0.3706 0.1535 0.044 Uiso 1 1 calc R . . H32B H 0.6608 0.4506 0.1544 0.044 Uiso 1 1 calc R . . H32C H 0.6020 0.4216 0.0866 0.044 Uiso 1 1 calc R . . C33 C 0.4850(3) 0.3974(2) 0.1440(3) 0.0325(10) Uani 1 1 d . . . H33A H 0.4971 0.3489 0.1622 0.049 Uiso 1 1 calc R . . H33B H 0.4720 0.3963 0.0923 0.049 Uiso 1 1 calc R . . H33C H 0.4432 0.4158 0.1610 0.049 Uiso 1 1 calc R . . C34 C 0.8653(2) 0.54540(19) 0.20674(19) 0.0135(7) Uani 1 1 d . . . C35 C 0.9267(2) 0.5618(2) 0.16943(19) 0.0147(7) Uani 1 1 d . . . C36 C 0.9426(2) 0.6345(2) 0.1569(2) 0.0176(7) Uani 1 1 d . . . H36 H 0.9169 0.6717 0.1742 0.021 Uiso 1 1 calc R . . C37 C 0.9965(2) 0.6524(2) 0.1188(2) 0.0186(8) Uani 1 1 d . . . C38 C 1.0362(2) 0.5960(2) 0.0961(2) 0.0205(8) Uani 1 1 d . . . H38 H 1.0731 0.6074 0.0716 0.025 Uiso 1 1 calc R . . C39 C 1.0225(2) 0.5227(2) 0.1091(2) 0.0192(8) Uani 1 1 d . . . C40 C 0.9665(2) 0.5061(2) 0.14471(19) 0.0169(7) Uani 1 1 d . . . H40 H 0.9554 0.4575 0.1522 0.020 Uiso 1 1 calc R . . C41 C 1.0085(3) 0.7306(2) 0.0994(2) 0.0277(9) Uani 1 1 d . . . H41A H 0.9908 0.7628 0.1316 0.042 Uiso 1 1 calc R . . H41B H 0.9810 0.7399 0.0509 0.042 Uiso 1 1 calc R . . H41C H 1.0612 0.7390 0.1035 0.042 Uiso 1 1 calc R . . C42 C 1.0664(2) 0.4623(2) 0.0839(2) 0.0271(9) Uani 1 1 d . . . H42A H 1.0336 0.4215 0.0677 0.041 Uiso 1 1 calc R . . H42B H 1.1069 0.4471 0.1230 0.041 Uiso 1 1 calc R . . H42C H 1.0865 0.4798 0.0450 0.041 Uiso 1 1 calc R . . C43 C 0.9206(2) 0.6168(2) 0.31400(19) 0.0150(7) Uani 1 1 d . . . C44 C 0.9156(2) 0.6922(2) 0.3275(2) 0.0175(8) Uani 1 1 d . . . C45 C 0.9724(2) 0.7241(2) 0.3807(2) 0.0219(8) Uani 1 1 d . . . H45 H 0.9693 0.7736 0.3910 0.026 Uiso 1 1 calc R . . C46 C 1.0335(2) 0.6836(2) 0.4186(2) 0.0235(9) Uani 1 1 d . . . H46 H 1.0710 0.7060 0.4535 0.028 Uiso 1 1 calc R . . C47 C 1.0383(2) 0.6101(2) 0.4041(2) 0.0230(8) Uani 1 1 d . . . H47 H 1.0795 0.5832 0.4291 0.028 Uiso 1 1 calc R . . C48 C 0.9820(2) 0.5753(2) 0.3523(2) 0.0176(8) Uani 1 1 d . . . C49 C 0.8510(2) 0.7393(2) 0.2871(2) 0.0189(8) Uani 1 1 d . . . H49 H 0.8193 0.7093 0.2493 0.023 Uiso 1 1 calc R . . C50 C 0.8797(2) 0.8048(2) 0.2510(2) 0.0242(9) Uani 1 1 d . . . H50A H 0.8378 0.8296 0.2204 0.036 Uiso 1 1 calc R . . H50B H 0.9133 0.7879 0.2227 0.036 Uiso 1 1 calc R . . H50C H 0.9061 0.8379 0.2873 0.036 Uiso 1 1 calc R . . C51 C 0.8023(2) 0.7663(2) 0.3364(2) 0.0238(9) Uani 1 1 d . . . H51A H 0.7816 0.7251 0.3562 0.036 Uiso 1 1 calc R . . H51B H 0.7622 0.7960 0.3094 0.036 Uiso 1 1 calc R . . H51C H 0.8326 0.7947 0.3747 0.036 Uiso 1 1 calc R . . C52 C 0.9865(2) 0.4932(2) 0.3420(2) 0.0209(8) Uani 1 1 d . . . H52 H 0.9482 0.4800 0.2986 0.025 Uiso 1 1 calc R . . C53 C 1.0634(3) 0.4698(3) 0.3304(2) 0.0317(10) Uani 1 1 d . . . H53A H 1.0635 0.4180 0.3224 0.048 Uiso 1 1 calc R . . H53B H 1.1021 0.4819 0.3723 0.048 Uiso 1 1 calc R . . H53C H 1.0729 0.4949 0.2894 0.048 Uiso 1 1 calc R . . C54 C 0.9682(3) 0.4515(2) 0.4058(2) 0.0318(10) Uani 1 1 d . . . H54A H 0.9188 0.4649 0.4106 0.048 Uiso 1 1 calc R . . H54B H 1.0047 0.4638 0.4492 0.048 Uiso 1 1 calc R . . H54C H 0.9698 0.3998 0.3974 0.048 Uiso 1 1 calc R . . C55 C 0.7992(2) 0.4619(2) 0.11431(19) 0.0139(7) Uani 1 1 d . . . C56 C 0.8024(2) 0.3846(2) 0.1114(2) 0.0165(7) Uani 1 1 d . . . C57 C 0.7924(2) 0.3514(2) 0.0443(2) 0.0197(8) Uani 1 1 d . . . H57 H 0.7958 0.3007 0.0418 0.024 Uiso 1 1 calc R . . C58 C 0.7775(2) 0.3916(2) -0.0187(2) 0.0236(9) Uani 1 1 d . . . H58 H 0.7731 0.3685 -0.0628 0.028 Uiso 1 1 calc R . . C59 C 0.7691(2) 0.4669(2) -0.0157(2) 0.0194(8) Uani 1 1 d . . . H59 H 0.7567 0.4937 -0.0582 0.023 Uiso 1 1 calc R . . C60 C 0.7790(2) 0.5033(2) 0.0506(2) 0.0157(7) Uani 1 1 d . . . C61 C 0.8137(2) 0.3383(2) 0.1794(2) 0.0180(8) Uani 1 1 d . . . H61 H 0.7897 0.3642 0.2129 0.022 Uiso 1 1 calc R . . C62 C 0.7762(3) 0.2629(2) 0.1655(2) 0.0260(9) Uani 1 1 d . . . H62A H 0.7758 0.2401 0.2107 0.039 Uiso 1 1 calc R . . H62B H 0.8040 0.2330 0.1396 0.039 Uiso 1 1 calc R . . H62C H 0.7254 0.2685 0.1377 0.039 Uiso 1 1 calc R . . C63 C 0.8970(2) 0.3287(2) 0.2170(2) 0.0240(8) Uani 1 1 d . . . H63A H 0.9014 0.2972 0.2579 0.036 Uiso 1 1 calc R . . H63B H 0.9187 0.3755 0.2325 0.036 Uiso 1 1 calc R . . H63C H 0.9233 0.3074 0.1840 0.036 Uiso 1 1 calc R . . C64 C 0.7611(2) 0.5845(2) 0.04997(19) 0.0157(7) Uani 1 1 d . . . H64 H 0.7774 0.6028 0.0994 0.019 Uiso 1 1 calc R . . C65 C 0.8015(2) 0.6289(2) 0.0026(2) 0.0215(8) Uani 1 1 d . . . H65A H 0.7826 0.6153 -0.0468 0.032 Uiso 1 1 calc R . . H65B H 0.8546 0.6193 0.0167 0.032 Uiso 1 1 calc R . . H65C H 0.7927 0.6801 0.0083 0.032 Uiso 1 1 calc R . . C66 C 0.6758(2) 0.5957(2) 0.0249(2) 0.0239(8) Uani 1 1 d . . . H66A H 0.6512 0.5719 0.0579 0.036 Uiso 1 1 calc R . . H66B H 0.6581 0.5752 -0.0222 0.036 Uiso 1 1 calc R . . H66C H 0.6647 0.6471 0.0235 0.036 Uiso 1 1 calc R . . C67 C 0.7379(5) 0.5077(5) 0.7505(4) 0.082(2) Uani 1 1 d U . . H67A H 0.7734 0.5472 0.7661 0.098 Uiso 1 1 calc R . . H67B H 0.7203 0.5097 0.6985 0.098 Uiso 1 1 calc R . . C68 C 0.6759(5) 0.5133(6) 0.7841(4) 0.096(2) Uani 1 1 d U . . H68A H 0.6918 0.5358 0.8312 0.115 Uiso 1 1 calc R . . H68B H 0.6357 0.5425 0.7549 0.115 Uiso 1 1 calc R . . C69 C 0.6520(4) 0.4418(6) 0.7900(4) 0.091(2) Uani 1 1 d U . . H69A H 0.6024 0.4348 0.7585 0.109 Uiso 1 1 calc R . . H69B H 0.6486 0.4324 0.8390 0.109 Uiso 1 1 calc R . . C70 C 0.7072(5) 0.3894(5) 0.7695(4) 0.084(2) Uani 1 1 d U . . H70A H 0.7187 0.3490 0.8032 0.100 Uiso 1 1 calc R . . H70B H 0.6882 0.3703 0.7213 0.100 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 0.0142(6) 0.0140(6) 0.0142(6) -0.0002(5) 0.0059(4) -0.0005(5) O1 0.046(2) 0.075(3) 0.099(4) 0.001(3) 0.024(2) 0.0010(18) N1 0.0153(15) 0.0142(15) 0.0156(15) 0.0019(12) 0.0038(12) -0.0007(12) N2 0.0133(14) 0.0172(15) 0.0154(15) 0.0020(12) 0.0059(12) 0.0005(12) N3 0.0154(14) 0.0121(14) 0.0159(14) -0.0004(12) 0.0061(12) -0.0005(12) N4 0.0161(15) 0.0121(14) 0.0154(15) -0.0019(12) 0.0053(12) -0.0008(12) C1 0.0139(16) 0.0104(16) 0.0151(17) -0.0009(13) 0.0051(13) -0.0011(13) C2 0.0137(17) 0.0185(18) 0.0120(16) 0.0005(14) 0.0026(13) 0.0010(14) C3 0.023(2) 0.0151(18) 0.026(2) 0.0056(15) 0.0108(16) 0.0025(15) C4 0.026(2) 0.022(2) 0.031(2) 0.0043(17) 0.0120(18) 0.0068(17) C5 0.0171(18) 0.031(2) 0.023(2) -0.0017(17) 0.0101(16) 0.0015(16) C6 0.0158(17) 0.0212(19) 0.0170(18) -0.0011(15) 0.0024(14) -0.0041(15) C7 0.0183(18) 0.0177(18) 0.0154(17) -0.0005(14) 0.0026(14) 0.0015(15) C8 0.048(3) 0.029(3) 0.071(4) 0.005(2) 0.043(3) 0.012(2) C9 0.028(2) 0.028(2) 0.029(2) -0.0048(18) 0.0139(18) -0.0065(18) C10 0.0121(16) 0.0184(18) 0.0161(17) 0.0027(14) 0.0061(13) 0.0010(14) C11 0.0134(17) 0.0186(19) 0.0205(19) 0.0038(15) 0.0043(14) 0.0016(14) C12 0.023(2) 0.022(2) 0.023(2) 0.0092(16) 0.0065(16) 0.0032(16) C13 0.023(2) 0.032(2) 0.0172(19) 0.0094(16) 0.0060(15) 0.0028(17) C14 0.0197(19) 0.027(2) 0.0154(18) 0.0003(15) 0.0057(15) -0.0003(16) C15 0.0142(17) 0.0189(18) 0.0159(17) 0.0041(14) 0.0048(14) -0.0007(14) C16 0.030(2) 0.0171(19) 0.0200(19) 0.0014(15) 0.0014(16) -0.0011(16) C17 0.034(2) 0.026(2) 0.029(2) -0.0040(18) 0.0128(19) -0.0009(18) C18 0.028(2) 0.021(2) 0.047(3) -0.002(2) 0.003(2) -0.0024(18) C19 0.0207(19) 0.0191(19) 0.0176(18) 0.0002(15) 0.0054(15) -0.0025(15) C20 0.022(2) 0.030(2) 0.030(2) 0.0045(18) 0.0058(17) -0.0037(17) C21 0.032(2) 0.021(2) 0.037(2) -0.0048(18) 0.0134(19) -0.0018(18) C22 0.0164(17) 0.0183(18) 0.0140(17) 0.0018(14) 0.0060(14) 0.0024(14) C23 0.0213(19) 0.0175(18) 0.0164(18) 0.0005(14) 0.0062(15) 0.0028(15) C24 0.028(2) 0.022(2) 0.022(2) 0.0040(16) 0.0034(17) 0.0081(17) C25 0.022(2) 0.030(2) 0.025(2) 0.0039(18) -0.0017(17) 0.0067(17) C26 0.024(2) 0.025(2) 0.0191(19) -0.0002(16) 0.0010(16) -0.0003(17) C27 0.0144(17) 0.0201(19) 0.0199(18) 0.0022(15) 0.0054(14) 0.0011(15) C28 0.026(2) 0.0141(18) 0.0207(19) 0.0046(15) 0.0080(16) 0.0031(15) C29 0.025(2) 0.021(2) 0.027(2) 0.0051(16) 0.0080(17) 0.0005(16) C30 0.038(2) 0.019(2) 0.030(2) -0.0001(17) 0.0154(19) 0.0015(18) C31 0.0233(19) 0.0188(19) 0.0179(18) -0.0003(15) 0.0049(15) -0.0026(16) C32 0.029(2) 0.023(2) 0.039(2) -0.0073(19) 0.0108(19) 0.0009(18) C33 0.026(2) 0.023(2) 0.049(3) 0.002(2) 0.009(2) -0.0010(18) C34 0.0155(17) 0.0102(16) 0.0146(16) 0.0039(13) 0.0031(13) 0.0009(13) C35 0.0138(16) 0.0188(18) 0.0123(16) -0.0019(14) 0.0045(13) -0.0013(14) C36 0.0195(18) 0.0169(18) 0.0166(17) -0.0031(14) 0.0047(14) -0.0004(15) C37 0.0202(19) 0.021(2) 0.0137(17) -0.0022(14) 0.0023(14) -0.0054(15) C38 0.0173(18) 0.030(2) 0.0167(18) -0.0018(16) 0.0077(15) -0.0063(16) C39 0.0152(17) 0.025(2) 0.0186(18) -0.0012(15) 0.0066(14) 0.0012(15) C40 0.0182(18) 0.0187(18) 0.0143(17) -0.0006(14) 0.0045(14) -0.0005(15) C41 0.033(2) 0.025(2) 0.028(2) 0.0010(17) 0.0132(18) -0.0069(18) C42 0.027(2) 0.031(2) 0.027(2) 0.0003(18) 0.0134(18) 0.0039(18) C43 0.0180(17) 0.0155(18) 0.0138(16) -0.0028(14) 0.0086(14) -0.0026(14) C44 0.0222(19) 0.0149(18) 0.0180(18) -0.0009(14) 0.0098(15) -0.0030(15) C45 0.030(2) 0.0162(19) 0.0212(19) -0.0056(15) 0.0086(16) -0.0054(16) C46 0.025(2) 0.027(2) 0.0191(19) -0.0080(16) 0.0056(16) -0.0087(17) C47 0.0195(19) 0.027(2) 0.0197(19) -0.0023(16) 0.0004(15) 0.0000(16) C48 0.0186(18) 0.0196(19) 0.0153(17) -0.0036(14) 0.0056(14) -0.0014(15) C49 0.024(2) 0.0138(18) 0.0194(18) -0.0026(14) 0.0074(15) -0.0012(15) C50 0.032(2) 0.0145(18) 0.028(2) 0.0014(16) 0.0099(18) -0.0009(16) C51 0.028(2) 0.023(2) 0.023(2) -0.0011(16) 0.0113(17) 0.0006(17) C52 0.0206(19) 0.0201(19) 0.0194(19) -0.0027(15) -0.0008(15) 0.0019(15) C53 0.028(2) 0.035(2) 0.030(2) -0.0067(19) 0.0037(18) 0.0106(19) C54 0.044(3) 0.023(2) 0.030(2) -0.0024(18) 0.011(2) 0.0020(19) C55 0.0128(16) 0.0159(17) 0.0149(17) -0.0038(14) 0.0067(13) -0.0021(13) C56 0.0172(17) 0.0156(18) 0.0175(18) -0.0008(14) 0.0060(14) -0.0029(14) C57 0.025(2) 0.0143(18) 0.0218(19) -0.0049(15) 0.0091(16) -0.0040(15) C58 0.032(2) 0.021(2) 0.0184(19) -0.0073(16) 0.0058(16) -0.0061(17) C59 0.0222(19) 0.0218(19) 0.0147(17) 0.0001(15) 0.0052(15) -0.0034(15) C60 0.0149(17) 0.0155(18) 0.0172(17) 0.0001(14) 0.0046(14) -0.0014(14) C61 0.0235(19) 0.0142(18) 0.0181(18) -0.0011(14) 0.0086(15) -0.0008(15) C62 0.037(2) 0.0155(19) 0.026(2) 0.0004(16) 0.0078(18) -0.0049(17) C63 0.026(2) 0.023(2) 0.022(2) 0.0032(16) 0.0037(16) 0.0032(17) C64 0.0174(18) 0.0154(18) 0.0146(17) 0.0017(14) 0.0042(14) 0.0013(14) C65 0.025(2) 0.0172(19) 0.024(2) 0.0024(15) 0.0094(16) 0.0008(16) C66 0.022(2) 0.026(2) 0.025(2) 0.0014(17) 0.0065(16) 0.0035(16) C67 0.105(6) 0.096(4) 0.050(4) 0.030(4) 0.030(4) 0.023(3) C68 0.102(6) 0.145(5) 0.041(4) 0.026(5) 0.019(4) 0.072(4) C69 0.043(3) 0.196(7) 0.035(3) -0.025(5) 0.012(3) -0.011(4) C70 0.095(5) 0.105(4) 0.065(4) -0.046(4) 0.048(4) -0.048(4) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Mg1 N3 2.045(3) . ? Mg1 N2 2.050(3) . ? Mg1 N1 2.059(3) . ? Mg1 N4 2.067(3) . ? Mg1 C34 2.445(4) . ? Mg1 C1 2.448(4) . ? O1 C70 1.468(8) . ? O1 C67 1.484(9) . ? N1 C1 1.338(5) . ? N1 C10 1.426(5) . ? N2 C1 1.335(5) . ? N2 C22 1.423(5) . ? N3 C34 1.342(5) . ? N3 C43 1.433(5) . ? N4 C34 1.331(5) . ? N4 C55 1.427(4) . ? C1 C2 1.500(5) . ? C2 C3 1.387(5) . ? C2 C7 1.389(5) . ? C3 C4 1.405(6) . ? C3 H3 0.9300 . ? C4 C5 1.386(6) . ? C4 C8 1.508(6) . ? C5 C6 1.391(6) . ? C5 H5 0.9300 . ? C6 C7 1.401(5) . ? C6 C9 1.499(6) . ? C7 H7 0.9300 . ? C8 H8A 0.9600 . ? C8 H8B 0.9600 . ? C8 H8C 0.9600 . ? C9 H9A 0.9600 . ? C9 H9B 0.9600 . ? C9 H9C 0.9600 . ? C10 C15 1.402(5) . ? C10 C11 1.408(5) . ? C11 C12 1.395(5) . ? C11 C16 1.520(5) . ? C12 C13 1.377(6) . ? C12 H12 0.9300 . ? C13 C14 1.386(6) . ? C13 H13 0.9300 . ? C14 C15 1.400(5) . ? C14 H14 0.9300 . ? C15 C19 1.519(5) . ? C16 C18 1.532(6) . ? C16 C17 1.538(6) . ? C16 H16 0.9800 . ? C17 H17A 0.9600 . ? C17 H17B 0.9600 . ? C17 H17C 0.9600 . ? C18 H18A 0.9600 . ? C18 H18B 0.9600 . ? C18 H18C 0.9600 . ? C19 C21 1.535(6) . ? C19 C20 1.539(5) . ? C19 H19 0.9800 . ? C20 H20A 0.9600 . ? C20 H20B 0.9600 . ? C20 H20C 0.9600 . ? C21 H21A 0.9600 . ? C21 H21B 0.9600 . ? C21 H21C 0.9600 . ? C22 C23 1.402(5) . ? C22 C27 1.418(5) . ? C23 C24 1.395(5) . ? C23 C28 1.520(5) . ? C24 C25 1.374(6) . ? C24 H24 0.9300 . ? C25 C26 1.387(6) . ? C25 H25 0.9300 . ? C26 C27 1.397(5) . ? C26 H26 0.9300 . ? C27 C31 1.520(5) . ? C28 C29 1.536(5) . ? C28 C30 1.539(5) . ? C28 H28 0.9800 . ? C29 H29A 0.9600 . ? C29 H29B 0.9600 . ? C29 H29C 0.9600 . ? C30 H30A 0.9600 . ? C30 H30B 0.9600 . ? C30 H30C 0.9600 . ? C31 C33 1.527(6) . ? C31 C32 1.528(6) . ? C31 H31 0.9800 . ? C32 H32A 0.9600 . ? C32 H32B 0.9600 . ? C32 H32C 0.9600 . ? C33 H33A 0.9600 . ? C33 H33B 0.9600 . ? C33 H33C 0.9600 . ? C34 C35 1.496(5) . ? C35 C36 1.393(5) . ? C35 C40 1.397(5) . ? C36 C37 1.394(5) . ? C36 H36 0.9300 . ? C37 C38 1.388(6) . ? C37 C41 1.507(6) . ? C38 C39 1.397(6) . ? C38 H38 0.9300 . ? C39 C40 1.390(5) . ? C39 C42 1.509(6) . ? C40 H40 0.9300 . ? C41 H41A 0.9600 . ? C41 H41B 0.9600 . ? C41 H41C 0.9600 . ? C42 H42A 0.9600 . ? C42 H42B 0.9600 . ? C42 H42C 0.9600 . ? C43 C48 1.407(5) . ? C43 C44 1.411(5) . ? C44 C45 1.397(5) . ? C44 C49 1.517(5) . ? C45 C46 1.393(6) . ? C45 H45 0.9300 . ? C46 C47 1.380(6) . ? C46 H46 0.9300 . ? C47 C48 1.401(5) . ? C47 H47 0.9300 . ? C48 C52 1.518(5) . ? C49 C51 1.523(5) . ? C49 C50 1.536(5) . ? C49 H49 0.9800 . ? C50 H50A 0.9600 . ? C50 H50B 0.9600 . ? C50 H50C 0.9600 . ? C51 H51A 0.9600 . ? C51 H51B 0.9600 . ? C51 H51C 0.9600 . ? C52 C53 1.534(6) . ? C52 C54 1.542(6) . ? C52 H52 0.9800 . ? C53 H53A 0.9600 . ? C53 H53B 0.9600 . ? C53 H53C 0.9600 . ? C54 H54A 0.9600 . ? C54 H54B 0.9600 . ? C54 H54C 0.9600 . ? C55 C60 1.408(5) . ? C55 C56 1.417(5) . ? C56 C57 1.392(5) . ? C56 C61 1.525(5) . ? C57 C58 1.384(6) . ? C57 H57 0.9300 . ? C58 C59 1.388(6) . ? C58 H58 0.9300 . ? C59 C60 1.404(5) . ? C59 H59 0.9300 . ? C60 C64 1.520(5) . ? C61 C63 1.532(5) . ? C61 C62 1.534(5) . ? C61 H61 0.9800 . ? C62 H62A 0.9600 . ? C62 H62B 0.9600 . ? C62 H62C 0.9600 . ? C63 H63A 0.9600 . ? C63 H63B 0.9600 . ? C63 H63C 0.9600 . ? C64 C65 1.529(5) . ? C64 C66 1.532(5) . ? C64 H64 0.9800 . ? C65 H65A 0.9600 . ? C65 H65B 0.9600 . ? C65 H65C 0.9600 . ? C66 H66A 0.9600 . ? C66 H66B 0.9600 . ? C66 H66C 0.9600 . ? C67 C68 1.432(11) . ? C67 H67A 0.9700 . ? C67 H67B 0.9700 . ? C68 C69 1.392(13) . ? C68 H68A 0.9700 . ? C68 H68B 0.9700 . ? C69 C70 1.509(12) . ? C69 H69A 0.9700 . ? C69 H69B 0.9700 . ? C70 H70A 0.9700 . ? C70 H70B 0.9700 . ? loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag N3 Mg1 N2 134.07(14) . . ? N3 Mg1 N1 131.57(13) . . ? N2 Mg1 N1 66.17(12) . . ? N3 Mg1 N4 66.22(12) . . ? N2 Mg1 N4 125.61(13) . . ? N1 Mg1 N4 147.01(14) . . ? N3 Mg1 C34 33.29(12) . . ? N2 Mg1 C34 138.16(13) . . ? N1 Mg1 C34 155.22(13) . . ? N4 Mg1 C34 32.99(12) . . ? N3 Mg1 C1 143.32(13) . . ? N2 Mg1 C1 33.06(12) . . ? N1 Mg1 C1 33.13(12) . . ? N4 Mg1 C1 148.76(13) . . ? C34 Mg1 C1 170.10(13) . . ? C70 O1 C67 101.4(6) . . ? C1 N1 C10 121.6(3) . . ? C1 N1 Mg1 89.6(2) . . ? C10 N1 Mg1 145.8(2) . . ? C1 N2 C22 123.5(3) . . ? C1 N2 Mg1 90.0(2) . . ? C22 N2 Mg1 143.0(2) . . ? C34 N3 C43 123.1(3) . . ? C34 N3 Mg1 89.9(2) . . ? C43 N3 Mg1 142.8(2) . . ? C34 N4 C55 123.4(3) . . ? C34 N4 Mg1 89.3(2) . . ? C55 N4 Mg1 143.5(2) . . ? N2 C1 N1 114.1(3) . . ? N2 C1 C2 123.3(3) . . ? N1 C1 C2 122.5(3) . . ? N2 C1 Mg1 56.90(18) . . ? N1 C1 Mg1 57.28(18) . . ? C2 C1 Mg1 175.7(3) . . ? C3 C2 C7 120.1(3) . . ? C3 C2 C1 118.8(3) . . ? C7 C2 C1 121.1(3) . . ? C2 C3 C4 120.6(4) . . ? C2 C3 H3 119.7 . . ? C4 C3 H3 119.7 . . ? C5 C4 C3 118.3(4) . . ? C5 C4 C8 121.0(4) . . ? C3 C4 C8 120.7(4) . . ? C4 C5 C6 122.1(4) . . ? C4 C5 H5 119.0 . . ? C6 C5 H5 119.0 . . ? C5 C6 C7 118.7(4) . . ? C5 C6 C9 120.3(4) . . ? C7 C6 C9 121.1(4) . . ? C2 C7 C6 120.3(4) . . ? C2 C7 H7 119.8 . . ? C6 C7 H7 119.8 . . ? C4 C8 H8A 109.5 . . ? C4 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C4 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C6 C9 H9A 109.5 . . ? C6 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C6 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C15 C10 C11 120.4(3) . . ? C15 C10 N1 120.7(3) . . ? C11 C10 N1 118.7(3) . . ? C12 C11 C10 118.9(4) . . ? C12 C11 C16 119.5(4) . . ? C10 C11 C16 121.6(3) . . ? C13 C12 C11 121.2(4) . . ? C13 C12 H12 119.4 . . ? C11 C12 H12 119.4 . . ? C12 C13 C14 119.6(4) . . ? C12 C13 H13 120.2 . . ? C14 C13 H13 120.2 . . ? C13 C14 C15 121.3(4) . . ? C13 C14 H14 119.4 . . ? C15 C14 H14 119.4 . . ? C14 C15 C10 118.5(4) . . ? C14 C15 C19 119.1(3) . . ? C10 C15 C19 122.2(3) . . ? C11 C16 C18 113.3(4) . . ? C11 C16 C17 109.6(3) . . ? C18 C16 C17 110.0(4) . . ? C11 C16 H16 107.9 . . ? C18 C16 H16 107.9 . . ? C17 C16 H16 107.9 . . ? C16 C17 H17A 109.5 . . ? C16 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C16 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C16 C18 H18A 109.5 . . ? C16 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C16 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C15 C19 C21 113.1(3) . . ? C15 C19 C20 109.6(3) . . ? C21 C19 C20 110.5(3) . . ? C15 C19 H19 107.8 . . ? C21 C19 H19 107.8 . . ? C20 C19 H19 107.8 . . ? C19 C20 H20A 109.5 . . ? C19 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C19 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C19 C21 H21A 109.5 . . ? C19 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C19 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C23 C22 C27 120.2(3) . . ? C23 C22 N2 119.7(3) . . ? C27 C22 N2 119.8(3) . . ? C24 C23 C22 118.9(4) . . ? C24 C23 C28 119.3(4) . . ? C22 C23 C28 121.8(3) . . ? C25 C24 C23 121.6(4) . . ? C25 C24 H24 119.2 . . ? C23 C24 H24 119.2 . . ? C24 C25 C26 119.5(4) . . ? C24 C25 H25 120.2 . . ? C26 C25 H25 120.2 . . ? C25 C26 C27 121.3(4) . . ? C25 C26 H26 119.4 . . ? C27 C26 H26 119.4 . . ? C26 C27 C22 118.5(4) . . ? C26 C27 C31 120.9(4) . . ? C22 C27 C31 120.5(3) . . ? C23 C28 C29 110.3(3) . . ? C23 C28 C30 112.2(3) . . ? C29 C28 C30 110.3(3) . . ? C23 C28 H28 108.0 . . ? C29 C28 H28 108.0 . . ? C30 C28 H28 108.0 . . ? C28 C29 H29A 109.5 . . ? C28 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C28 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C28 C30 H30A 109.5 . . ? C28 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C28 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C27 C31 C33 113.9(3) . . ? C27 C31 C32 110.4(3) . . ? C33 C31 C32 108.6(3) . . ? C27 C31 H31 107.9 . . ? C33 C31 H31 107.9 . . ? C32 C31 H31 107.9 . . ? C31 C32 H32A 109.5 . . ? C31 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C31 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C31 C33 H33A 109.5 . . ? C31 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C31 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 109.5 . . ? N4 C34 N3 114.3(3) . . ? N4 C34 C35 123.5(3) . . ? N3 C34 C35 122.2(3) . . ? N4 C34 Mg1 57.70(18) . . ? N3 C34 Mg1 56.78(18) . . ? C35 C34 Mg1 174.6(3) . . ? C36 C35 C40 119.5(3) . . ? C36 C35 C34 118.9(3) . . ? C40 C35 C34 121.6(3) . . ? C35 C36 C37 121.0(4) . . ? C35 C36 H36 119.5 . . ? C37 C36 H36 119.5 . . ? C38 C37 C36 118.4(4) . . ? C38 C37 C41 120.7(4) . . ? C36 C37 C41 120.8(4) . . ? C37 C38 C39 121.8(4) . . ? C37 C38 H38 119.1 . . ? C39 C38 H38 119.1 . . ? C40 C39 C38 118.7(4) . . ? C40 C39 C42 120.3(4) . . ? C38 C39 C42 120.9(4) . . ? C39 C40 C35 120.6(4) . . ? C39 C40 H40 119.7 . . ? C35 C40 H40 119.7 . . ? C37 C41 H41A 109.5 . . ? C37 C41 H41B 109.5 . . ? H41A C41 H41B 109.5 . . ? C37 C41 H41C 109.5 . . ? H41A C41 H41C 109.5 . . ? H41B C41 H41C 109.5 . . ? C39 C42 H42A 109.5 . . ? C39 C42 H42B 109.5 . . ? H42A C42 H42B 109.5 . . ? C39 C42 H42C 109.5 . . ? H42A C42 H42C 109.5 . . ? H42B C42 H42C 109.5 . . ? C48 C43 C44 120.7(3) . . ? C48 C43 N3 120.2(3) . . ? C44 C43 N3 118.8(3) . . ? C45 C44 C43 118.2(4) . . ? C45 C44 C49 119.3(3) . . ? C43 C44 C49 122.5(3) . . ? C46 C45 C44 121.5(4) . . ? C46 C45 H45 119.2 . . ? C44 C45 H45 119.3 . . ? C47 C46 C45 119.7(4) . . ? C47 C46 H46 120.2 . . ? C45 C46 H46 120.2 . . ? C46 C47 C48 120.9(4) . . ? C46 C47 H47 119.5 . . ? C48 C47 H47 119.5 . . ? C47 C48 C43 118.9(4) . . ? C47 C48 C52 119.2(4) . . ? C43 C48 C52 121.8(3) . . ? C44 C49 C51 111.4(3) . . ? C44 C49 C50 111.4(3) . . ? C51 C49 C50 109.7(3) . . ? C44 C49 H49 108.1 . . ? C51 C49 H49 108.1 . . ? C50 C49 H49 108.1 . . ? C49 C50 H50A 109.5 . . ? C49 C50 H50B 109.5 . . ? H50A C50 H50B 109.5 . . ? C49 C50 H50C 109.5 . . ? H50A C50 H50C 109.5 . . ? H50B C50 H50C 109.5 . . ? C49 C51 H51A 109.5 . . ? C49 C51 H51B 109.5 . . ? H51A C51 H51B 109.5 . . ? C49 C51 H51C 109.5 . . ? H51A C51 H51C 109.5 . . ? H51B C51 H51C 109.5 . . ? C48 C52 C53 112.0(3) . . ? C48 C52 C54 110.9(3) . . ? C53 C52 C54 110.7(4) . . ? C48 C52 H52 107.7 . . ? C53 C52 H52 107.7 . . ? C54 C52 H52 107.7 . . ? C52 C53 H53A 109.5 . . ? C52 C53 H53B 109.5 . . ? H53A C53 H53B 109.5 . . ? C52 C53 H53C 109.5 . . ? H53A C53 H53C 109.5 . . ? H53B C53 H53C 109.5 . . ? C52 C54 H54A 109.5 . . ? C52 C54 H54B 109.5 . . ? H54A C54 H54B 109.5 . . ? C52 C54 H54C 109.5 . . ? H54A C54 H54C 109.5 . . ? H54B C54 H54C 109.5 . . ? C60 C55 C56 120.5(3) . . ? C60 C55 N4 121.3(3) . . ? C56 C55 N4 118.1(3) . . ? C57 C56 C55 118.4(3) . . ? C57 C56 C61 120.3(3) . . ? C55 C56 C61 121.3(3) . . ? C58 C57 C56 121.7(4) . . ? C58 C57 H57 119.1 . . ? C56 C57 H57 119.1 . . ? C57 C58 C59 119.5(4) . . ? C57 C58 H58 120.3 . . ? C59 C58 H58 120.3 . . ? C58 C59 C60 121.1(4) . . ? C58 C59 H59 119.4 . . ? C60 C59 H59 119.4 . . ? C59 C60 C55 118.5(3) . . ? C59 C60 C64 118.4(3) . . ? C55 C60 C64 122.9(3) . . ? C56 C61 C63 112.5(3) . . ? C56 C61 C62 112.7(3) . . ? C63 C61 C62 109.4(3) . . ? C56 C61 H61 107.3 . . ? C63 C61 H61 107.3 . . ? C62 C61 H61 107.3 . . ? C61 C62 H62A 109.5 . . ? C61 C62 H62B 109.5 . . ? H62A C62 H62B 109.5 . . ? C61 C62 H62C 109.5 . . ? H62A C62 H62C 109.5 . . ? H62B C62 H62C 109.5 . . ? C61 C63 H63A 109.5 . . ? C61 C63 H63B 109.5 . . ? H63A C63 H63B 109.5 . . ? C61 C63 H63C 109.5 . . ? H63A C63 H63C 109.5 . . ? H63B C63 H63C 109.5 . . ? C60 C64 C65 113.0(3) . . ? C60 C64 C66 109.5(3) . . ? C65 C64 C66 110.0(3) . . ? C60 C64 H64 108.1 . . ? C65 C64 H64 108.1 . . ? C66 C64 H64 108.1 . . ? C64 C65 H65A 109.5 . . ? C64 C65 H65B 109.5 . . ? H65A C65 H65B 109.5 . . ? C64 C65 H65C 109.5 . . ? H65A C65 H65C 109.5 . . ? H65B C65 H65C 109.5 . . ? C64 C66 H66A 109.5 . . ? C64 C66 H66B 109.5 . . ? H66A C66 H66B 109.5 . . ? C64 C66 H66C 109.5 . . ? H66A C66 H66C 109.5 . . ? H66B C66 H66C 109.5 . . ? C68 C67 O1 105.7(6) . . ? C68 C67 H67A 110.6 . . ? O1 C67 H67A 110.6 . . ? C68 C67 H67B 110.6 . . ? O1 C67 H67B 110.6 . . ? H67A C67 H67B 108.7 . . ? C69 C68 C67 105.3(8) . . ? C69 C68 H68A 110.7 . . ? C67 C68 H68A 110.7 . . ? C69 C68 H68B 110.7 . . ? C67 C68 H68B 110.7 . . ? H68A C68 H68B 108.8 . . ? C68 C69 C70 109.5(7) . . ? C68 C69 H69A 109.8 . . ? C70 C69 H69A 109.8 . . ? C68 C69 H69B 109.8 . . ? C70 C69 H69B 109.8 . . ? H69A C69 H69B 108.2 . . ? O1 C70 C69 102.3(7) . . ? O1 C70 H70A 111.3 . . ? C69 C70 H70A 111.3 . . ? O1 C70 H70B 111.3 . . ? C69 C70 H70B 111.3 . . ? H70A C70 H70B 109.2 . . ? _diffrn_measured_fraction_theta_max 0.974 _diffrn_reflns_theta_full 74.45 _diffrn_measured_fraction_theta_full 0.974 _refine_diff_density_max 1.064 _refine_diff_density_min -1.347 _refine_diff_density_rms 0.086 _database_code_depnum_ccdc_archive 'CCDC 951589' data_nhschb _audit_creation_date 2013-10-22 _audit_creation_method ; Olex2 1.2 (compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601) ; _shelxl_version_number 2013-4 _publ_contact_author_address ? _publ_contact_author_email ? _publ_contact_author_phone ? _chemical_name_common ? _chemical_name_systematic ; ? ; _chemical_formula_moiety 'C27 H32 N2' _chemical_formula_sum 'C27 H32 N2' _chemical_formula_weight 384.54 _chemical_melting_point ? _chemical_oxdiff_formula 'C27 H32 N2' _chemical_oxdiff_usercomment 'NHSCHB #9185 IN FOMBLIN FILM ON MICROMOUNT FOR HS/DLK' loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source 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' N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _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. ; _space_group_crystal_system monoclinic _space_group_IT_number 15 _space_group_name_H-M_alt 'C 1 2/c 1' _space_group_name_Hall '-C 2yc' 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' '-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 27.799(3) _cell_length_b 8.4747(5) _cell_length_c 23.577(2) _cell_angle_alpha 90 _cell_angle_beta 127.226(15) _cell_angle_gamma 90 _cell_volume 4422.8(10) _cell_formula_units_Z 8 _cell_measurement_reflns_used 12328 _cell_measurement_temperature 90(2) _cell_measurement_theta_max 74.2560 _cell_measurement_theta_min 3.8790 _shelx_estimated_absorpt_T_max ? _shelx_estimated_absorpt_T_min ? _exptl_absorpt_coefficient_mu 0.505 _exptl_absorpt_correction_T_max 1.281 _exptl_absorpt_correction_T_min 0.928 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44) Numerical absorption correction based on gaussian integration over a multifaceted crystal model ; _exptl_crystal_colour 'clear colourless' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_modifier . _exptl_crystal_colour_primary colourless _exptl_crystal_density_diffrn 1.155 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description irregular _exptl_crystal_F_000 1664 _exptl_crystal_size_max 0.4003 _exptl_crystal_size_mid 0.2099 _exptl_crystal_size_min 0.1085 _exptl_special_details ; ? ; _exptl_transmission_factor_max ? _exptl_transmission_factor_min ? _diffrn_reflns_av_R_equivalents 0.0862 _diffrn_reflns_av_unetI/netI 0.0321 _diffrn_reflns_Laue_measured_fraction_full 0.992 _diffrn_reflns_Laue_measured_fraction_max 0.975 _diffrn_reflns_limit_h_max 34 _diffrn_reflns_limit_h_min -34 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 29 _diffrn_reflns_limit_l_min -29 _diffrn_reflns_number 36846 _diffrn_reflns_point_group_measured_fraction_full 0.992 _diffrn_reflns_point_group_measured_fraction_max 0.975 _diffrn_reflns_theta_full 67.684 _diffrn_reflns_theta_max 74.799 _diffrn_reflns_theta_min 3.921 _diffrn_ambient_temperature 90(2) _diffrn_detector 'CCD area detector' _diffrn_detector_area_resol_mean 10.3613 _diffrn_detector_type 'Agilent Diffraction Atlas detector' _diffrn_measured_fraction_theta_full 0.9927 _diffrn_measured_fraction_theta_max 0.9760 _diffrn_measurement_device '\k-geometry diffractometer' _diffrn_measurement_device_type 'SuperNova Cu' _diffrn_measurement_method '\w scans' _diffrn_orient_matrix_UB_11 0.0028008000 _diffrn_orient_matrix_UB_12 -0.0326365000 _diffrn_orient_matrix_UB_13 -0.0622807000 _diffrn_orient_matrix_UB_21 -0.0693781000 _diffrn_orient_matrix_UB_22 -0.0145217000 _diffrn_orient_matrix_UB_23 -0.0511894000 _diffrn_orient_matrix_UB_31 -0.0052342000 _diffrn_orient_matrix_UB_32 0.1782371000 _diffrn_orient_matrix_UB_33 -0.0151996000 _diffrn_radiation_collimation 'focusing mirrors' _diffrn_radiation_monochromator mirror _diffrn_radiation_probe x-ray _diffrn_radiation_type 'Cu K\a' _diffrn_radiation_wavelength 1.5418 _diffrn_radiation_xray_symbol K-L~2,3~ _diffrn_source 'microfocus sealed tube' _diffrn_source_target Cu _diffrn_source_type 'Agilent Diffraction microfocus tube' _reflns_Friedel_coverage 0.000 _reflns_Friedel_fraction_full . _reflns_Friedel_fraction_max . _reflns_number_gt 3245 _reflns_number_total 4438 _reflns_odcompleteness_completeness 99.27 _reflns_odcompleteness_iscentric 1 _reflns_odcompleteness_theta 67.13 _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. ; _reflns_threshold_expression 'I > 2\s(I)' _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44) ; _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET) (compiled Feb 1 2013,16:14:44) ; _computing_molecular_graphics ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_publication_material ; O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann, OLEX2: a complete structure solution, refinement and analysis program. J. Appl. Cryst. (2009). 42, 339-341. ; _computing_structure_refinement ; SHELX, G.M. Sheldrick, Acta Cryst. (2008). A64, 112-122 ; _computing_structure_solution 'L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard, H. Puschmann, in preparation (2013)' _refine_diff_density_max 0.381 _refine_diff_density_min -0.241 _refine_diff_density_rms 0.068 _refine_ls_extinction_coef . _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.064 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 276 _refine_ls_number_reflns 4438 _refine_ls_number_restraints 1 _refine_ls_R_factor_all 0.1009 _refine_ls_R_factor_gt 0.0826 _refine_ls_restrained_S_all 1.063 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w=1/[\s^2^(Fo^2^)+(0.1494P)^2^+2.8507P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.2253 _refine_ls_wR_factor_ref 0.2510 _refine_special_details ; The NH hydrogen atoms were placed in calculated positions, then refined freely, with riding thermal parameters. The N-H bond distances were restrained to be approximately equal. These hydrogen atoms are each half occupied, and wil alternate throughout the structure. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups, All N(H) groups At 1.5 times of: All C(H,H,H) groups 2. Restrained distances N2-H2 \\sim N1-H1 with sigma of 0.02 3. Others Fixed Sof: H2(0.5) H1(0.5) 4.a Aromatic/amide H refined with riding coordinates: C3(H3), C7(H7), C23(H23), C12(H12), C14(H14), C21(H21), C5(H5) 4.b Idealised Me refined as rotating group: C16(H16A,H16B,H16C), C9(H9A,H9B,H9C), C26(H26A,H26B,H26C), C15(H15A,H15B, H15C), C18(H18A,H18B,H18C), C25(H25A,H25B,H25C), C17(H17A,H17B,H17C), C27(H27A, H27B,H27C) ; _atom_sites_solution_hydrogens mixed _atom_sites_solution_primary iterative _atom_sites_solution_secondary difmap 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 N2 N 0.46422(8) 0.6672(3) 0.27917(9) 0.0611(6) Uani 1 1 d D . . . . H2 H 0.484(3) 0.676(7) 0.262(3) 0.073 Uiso 0.5 1 d D U P A -2 N1 N 0.38080(8) 0.5402(3) 0.25751(9) 0.0623(6) Uani 1 1 d D . . . . H1 H 0.403(3) 0.518(7) 0.303(2) 0.075 Uiso 0.5 1 d D U P B -1 C3 C 0.34395(9) 0.5371(4) 0.10579(11) 0.0614(7) Uani 1 1 d . . . . . H3 H 0.3400 0.4347 0.1190 0.074 Uiso 1 1 calc R U . . . C7 C 0.38073(9) 0.8040(4) 0.13798(12) 0.0614(8) Uani 1 1 d . . . . . H7 H 0.4032 0.8826 0.1735 0.074 Uiso 1 1 calc R U . . . C23 C 0.53274(10) 0.7568(4) 0.46777(12) 0.0643(8) Uani 1 1 d . . . . . H23 H 0.5362 0.8437 0.4954 0.077 Uiso 1 1 calc R U . . . C10 C 0.31807(9) 0.5009(4) 0.21601(11) 0.0590(7) Uani 1 1 d . . . . . C12 C 0.21366(10) 0.5715(4) 0.15449(11) 0.0641(8) Uani 1 1 d . . . . . H12 H 0.1834 0.6503 0.1369 0.077 Uiso 1 1 calc R U . . . C6 C 0.35270(10) 0.8416(4) 0.06685(12) 0.0626(8) Uani 1 1 d . . . . . C14 C 0.24138(10) 0.3003(4) 0.17016(12) 0.0652(8) Uani 1 1 d . . . . . H14 H 0.2305 0.1920 0.1639 0.078 Uiso 1 1 calc R U . . . C22 C 0.55826(10) 0.6137(4) 0.50118(11) 0.0658(8) Uani 1 1 d . . . . . C21 C 0.55363(10) 0.4881(4) 0.46035(12) 0.0642(8) Uani 1 1 d . . . . . H21 H 0.5717 0.3901 0.4830 0.077 Uiso 1 1 calc R U . . . C16 C 0.28981(10) 0.7895(4) 0.20206(12) 0.0660(8) Uani 1 1 d . . . . . H16A H 0.3274 0.8060 0.2500 0.099 Uiso 1 1 calc R U . . . H16B H 0.2571 0.8495 0.1966 0.099 Uiso 1 1 calc R U . . . H16C H 0.2952 0.8256 0.1667 0.099 Uiso 1 1 calc R U . . . C1 C 0.30206(10) 0.3416(4) 0.20621(11) 0.0623(8) Uani 1 1 d . . . . . C2 C 0.37634(9) 0.6532(4) 0.15771(11) 0.0591(7) Uani 1 1 d . . . . . C13 C 0.19660(10) 0.4149(4) 0.14330(11) 0.0636(8) Uani 1 1 d . . . . . C5 C 0.32155(10) 0.7226(4) 0.01627(12) 0.0643(8) Uani 1 1 d . . . . . H5 H 0.3026 0.7465 -0.0324 0.077 Uiso 1 1 calc R U . . . C4 C 0.31717(9) 0.5710(4) 0.03429(11) 0.0643(8) Uani 1 1 d . . . . . C11 C 0.27426(10) 0.6186(4) 0.19111(11) 0.0604(7) Uani 1 1 d . . . . . C24 C 0.50193(9) 0.7773(4) 0.39427(12) 0.0622(8) Uani 1 1 d . . . . . C20 C 0.52311(10) 0.5016(4) 0.38694(12) 0.0623(8) Uani 1 1 d . . . . . C8 C 0.40739(10) 0.6169(4) 0.23461(11) 0.0612(7) Uani 1 1 d . . . . . C9 C 0.35688(11) 1.0047(4) 0.04515(13) 0.0701(8) Uani 1 1 d . . . . . H9A H 0.3648 1.0808 0.0812 0.105 Uiso 1 1 calc R U . . . H9B H 0.3187 1.0313 -0.0008 0.105 Uiso 1 1 calc R U . . . H9C H 0.3898 1.0083 0.0409 0.105 Uiso 1 1 calc R U . . . C19 C 0.49651(9) 0.6463(4) 0.35431(11) 0.0583(7) Uani 1 1 d . . . . . C26 C 0.59056(11) 0.5937(5) 0.58029(12) 0.0753(9) Uani 1 1 d . . . . . H26A H 0.6333 0.5710 0.6039 0.113 Uiso 1 1 calc R U . . . H26B H 0.5723 0.5061 0.5884 0.113 Uiso 1 1 calc R U . . . H26C H 0.5869 0.6910 0.5999 0.113 Uiso 1 1 calc R U . . . C15 C 0.28588(11) 0.4433(4) -0.02114(12) 0.0719(9) Uani 1 1 d . . . . . H15A H 0.3087 0.4213 -0.0396 0.108 Uiso 1 1 calc R U . . . H15B H 0.2450 0.4780 -0.0602 0.108 Uiso 1 1 calc R U . . . H15C H 0.2836 0.3473 0.0003 0.108 Uiso 1 1 calc R U . . . C18 C 0.34880(11) 0.2143(4) 0.23352(14) 0.0713(8) Uani 1 1 d . . . . . H18A H 0.3666 0.2192 0.2082 0.107 Uiso 1 1 calc R U . . . H18B H 0.3298 0.1110 0.2255 0.107 Uiso 1 1 calc R U . . . H18C H 0.3805 0.2296 0.2846 0.107 Uiso 1 1 calc R U . . . C25 C 0.51960(11) 0.3632(4) 0.34479(13) 0.0687(8) Uani 1 1 d . . . . . H25A H 0.5362 0.3931 0.3196 0.103 Uiso 1 1 calc R U . . . H25B H 0.4773 0.3311 0.3102 0.103 Uiso 1 1 calc R U . . . H25C H 0.5430 0.2752 0.3771 0.103 Uiso 1 1 calc R U . . . C17 C 0.13089(11) 0.3691(5) 0.10331(13) 0.0770(10) Uani 1 1 d . . . . . H17A H 0.1085 0.4574 0.1041 0.116 Uiso 1 1 calc R U . . . H17B H 0.1279 0.2769 0.1261 0.116 Uiso 1 1 calc R U . . . H17C H 0.1137 0.3434 0.0539 0.116 Uiso 1 1 calc R U . . . C27 C 0.47661(11) 0.9332(4) 0.35944(13) 0.0700(8) Uani 1 1 d . . . . . H27A H 0.4327 0.9244 0.3238 0.105 Uiso 1 1 calc R U . . . H27B H 0.4945 0.9664 0.3361 0.105 Uiso 1 1 calc R U . . . H27C H 0.4859 1.0114 0.3954 0.105 Uiso 1 1 calc R U . . . 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 N2 0.0294(9) 0.123(2) 0.0294(9) -0.0016(10) 0.0168(8) -0.0045(10) N1 0.0291(9) 0.124(2) 0.0285(9) -0.0053(10) 0.0146(8) -0.0074(10) C3 0.0289(10) 0.123(2) 0.0306(10) -0.0045(12) 0.0170(9) 0.0021(11) C7 0.0290(10) 0.120(2) 0.0322(10) -0.0035(12) 0.0172(9) 0.0009(12) C23 0.0302(10) 0.127(3) 0.0334(11) -0.0100(13) 0.0183(9) -0.0152(13) C10 0.0299(10) 0.118(2) 0.0273(9) -0.0118(11) 0.0166(8) -0.0103(12) C12 0.0324(11) 0.128(3) 0.0310(10) -0.0073(12) 0.0186(9) -0.0054(13) C6 0.0304(10) 0.123(2) 0.0334(11) 0.0046(12) 0.0186(9) 0.0092(12) C14 0.0403(12) 0.122(2) 0.0337(11) -0.0147(12) 0.0223(10) -0.0160(13) C22 0.0280(10) 0.136(3) 0.0296(10) -0.0031(13) 0.0154(9) -0.0144(13) C21 0.0304(10) 0.122(2) 0.0350(11) 0.0019(13) 0.0169(9) -0.0088(12) C16 0.0349(11) 0.122(3) 0.0378(11) -0.0114(13) 0.0204(10) -0.0061(13) C1 0.0354(11) 0.119(2) 0.0309(10) -0.0115(12) 0.0195(9) -0.0087(13) C2 0.0279(10) 0.119(2) 0.0309(10) -0.0024(12) 0.0178(9) 0.0007(11) C13 0.0347(11) 0.126(3) 0.0295(10) -0.0090(12) 0.0191(9) -0.0116(13) C5 0.0313(10) 0.129(3) 0.0296(10) 0.0014(13) 0.0170(9) 0.0080(12) C4 0.0283(10) 0.131(3) 0.0298(10) -0.0039(13) 0.0158(9) 0.0053(12) C11 0.0335(11) 0.119(2) 0.0291(9) -0.0113(11) 0.0190(9) -0.0086(12) C24 0.0284(10) 0.122(2) 0.0337(11) -0.0040(12) 0.0177(9) -0.0095(12) C20 0.0282(9) 0.123(2) 0.0336(11) -0.0034(13) 0.0178(9) -0.0093(12) C8 0.0334(10) 0.119(2) 0.0302(10) -0.0027(12) 0.0186(9) 0.0023(12) C9 0.0421(12) 0.123(3) 0.0420(12) 0.0088(14) 0.0237(11) 0.0101(14) C19 0.0266(9) 0.117(2) 0.0297(10) -0.0021(12) 0.0162(8) -0.0078(11) C26 0.0369(11) 0.150(3) 0.0312(11) -0.0015(14) 0.0165(10) -0.0140(14) C15 0.0404(12) 0.135(3) 0.0326(11) -0.0089(13) 0.0178(10) 0.0010(14) C18 0.0426(13) 0.119(3) 0.0483(13) -0.0137(14) 0.0253(11) -0.0072(14) C25 0.0371(11) 0.121(2) 0.0410(12) -0.0029(13) 0.0201(10) -0.0041(13) C17 0.0358(12) 0.150(3) 0.0377(12) -0.0094(14) 0.0181(10) -0.0179(15) C27 0.0403(12) 0.121(3) 0.0421(12) -0.0045(14) 0.0216(10) -0.0082(14) _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 N2 H2 0.87(4) . ? N2 C8 1.332(3) . ? N2 C19 1.432(3) . ? N1 H1 0.88(5) . ? N1 C10 1.430(3) . ? N1 C8 1.320(3) . ? C3 H3 0.9500 . ? C3 C2 1.394(4) . ? C3 C4 1.400(3) . ? C7 H7 0.9500 . ? C7 C6 1.393(3) . ? C7 C2 1.391(4) . ? C23 H23 0.9500 . ? C23 C22 1.385(4) . ? C23 C24 1.404(3) . ? C10 C1 1.396(4) . ? C10 C11 1.399(4) . ? C12 H12 0.9500 . ? C12 C13 1.380(4) . ? C12 C11 1.408(3) . ? C6 C5 1.393(4) . ? C6 C9 1.502(5) . ? C14 H14 0.9500 . ? C14 C1 1.398(3) . ? C14 C13 1.393(4) . ? C22 C21 1.388(4) . ? C22 C26 1.512(3) . ? C21 H21 0.9500 . ? C21 C20 1.397(3) . ? C16 H16A 0.9800 . ? C16 H16B 0.9800 . ? C16 H16C 0.9800 . ? C16 C11 1.489(4) . ? C1 C18 1.502(4) . ? C2 C8 1.494(3) . ? C13 C17 1.514(3) . ? C5 H5 0.9500 . ? C5 C4 1.381(5) . ? C4 C15 1.504(4) . ? C24 C19 1.404(4) . ? C24 C27 1.489(4) . ? C20 C19 1.397(4) . ? C20 C25 1.502(4) . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? C26 H26A 0.9800 . ? C26 H26B 0.9800 . ? C26 H26C 0.9800 . ? C15 H15A 0.9800 . ? C15 H15B 0.9800 . ? C15 H15C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C25 H25A 0.9800 . ? C25 H25B 0.9800 . ? C25 H25C 0.9800 . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 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 C8 N2 H2 116(4) . . ? C8 N2 C19 119.52(19) . . ? C19 N2 H2 120(4) . . ? C10 N1 H1 117(4) . . ? C8 N1 H1 117(4) . . ? C8 N1 C10 125.97(19) . . ? C2 C3 H3 119.9 . . ? C2 C3 C4 120.2(3) . . ? C4 C3 H3 119.9 . . ? C6 C7 H7 119.5 . . ? C2 C7 H7 119.5 . . ? C2 C7 C6 121.0(3) . . ? C22 C23 H23 119.0 . . ? C22 C23 C24 122.0(3) . . ? C24 C23 H23 119.0 . . ? C1 C10 N1 118.2(2) . . ? C1 C10 C11 120.7(2) . . ? C11 C10 N1 120.9(3) . . ? C13 C12 H12 118.8 . . ? C13 C12 C11 122.4(3) . . ? C11 C12 H12 118.8 . . ? C7 C6 C5 118.1(3) . . ? C7 C6 C9 121.2(3) . . ? C5 C6 C9 120.7(2) . . ? C1 C14 H14 119.4 . . ? C13 C14 H14 119.4 . . ? C13 C14 C1 121.3(3) . . ? C23 C22 C21 118.4(2) . . ? C23 C22 C26 121.2(3) . . ? C21 C22 C26 120.4(3) . . ? C22 C21 H21 119.1 . . ? C22 C21 C20 121.9(3) . . ? C20 C21 H21 119.1 . . ? H16A C16 H16B 109.5 . . ? H16A C16 H16C 109.5 . . ? H16B C16 H16C 109.5 . . ? C11 C16 H16A 109.5 . . ? C11 C16 H16B 109.5 . . ? C11 C16 H16C 109.5 . . ? C10 C1 C14 119.3(3) . . ? C10 C1 C18 121.2(2) . . ? C14 C1 C18 119.6(3) . . ? C3 C2 C8 120.8(3) . . ? C7 C2 C3 119.7(2) . . ? C7 C2 C8 119.5(2) . . ? C12 C13 C14 118.3(2) . . ? C12 C13 C17 120.8(3) . . ? C14 C13 C17 120.9(3) . . ? C6 C5 H5 118.8 . . ? C4 C5 C6 122.4(2) . . ? C4 C5 H5 118.8 . . ? C3 C4 C15 120.4(3) . . ? C5 C4 C3 118.6(3) . . ? C5 C4 C15 121.0(2) . . ? C10 C11 C12 118.0(3) . . ? C10 C11 C16 122.2(2) . . ? C12 C11 C16 119.8(3) . . ? C23 C24 C19 117.9(3) . . ? C23 C24 C27 121.5(3) . . ? C19 C24 C27 120.6(2) . . ? C21 C20 C19 118.5(3) . . ? C21 C20 C25 120.2(3) . . ? C19 C20 C25 121.3(2) . . ? N2 C8 C2 115.5(2) . . ? N1 C8 N2 121.7(2) . . ? N1 C8 C2 122.8(2) . . ? C6 C9 H9A 109.5 . . ? C6 C9 H9B 109.5 . . ? C6 C9 H9C 109.5 . . ? H9A C9 H9B 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C24 C19 N2 117.7(3) . . ? C20 C19 N2 121.1(2) . . ? C20 C19 C24 121.2(2) . . ? C22 C26 H26A 109.5 . . ? C22 C26 H26B 109.5 . . ? C22 C26 H26C 109.5 . . ? H26A C26 H26B 109.5 . . ? H26A C26 H26C 109.5 . . ? H26B C26 H26C 109.5 . . ? C4 C15 H15A 109.5 . . ? C4 C15 H15B 109.5 . . ? C4 C15 H15C 109.5 . . ? H15A C15 H15B 109.5 . . ? H15A C15 H15C 109.5 . . ? H15B C15 H15C 109.5 . . ? C1 C18 H18A 109.5 . . ? C1 C18 H18B 109.5 . . ? C1 C18 H18C 109.5 . . ? H18A C18 H18B 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C20 C25 H25A 109.5 . . ? C20 C25 H25B 109.5 . . ? C20 C25 H25C 109.5 . . ? H25A C25 H25B 109.5 . . ? H25A C25 H25C 109.5 . . ? H25B C25 H25C 109.5 . . ? C13 C17 H17A 109.5 . . ? C13 C17 H17B 109.5 . . ? C13 C17 H17C 109.5 . . ? H17A C17 H17B 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C24 C27 H27A 109.5 . . ? C24 C27 H27B 109.5 . . ? C24 C27 H27C 109.5 . . ? H27A C27 H27B 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N2 H2 N2 0.87(4) 2.16(5) 3.027(4) 173(6) 2_655 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 N1 C10 C1 C14 175.49(18) . . . . ? N1 C10 C1 C18 -4.7(3) . . . . ? N1 C10 C11 C12 -175.96(18) . . . . ? N1 C10 C11 C16 4.1(3) . . . . ? C3 C2 C8 N2 132.8(3) . . . . ? C3 C2 C8 N1 -47.3(4) . . . . ? C7 C6 C5 C4 0.7(3) . . . . ? C7 C2 C8 N2 -46.2(3) . . . . ? C7 C2 C8 N1 133.8(3) . . . . ? C23 C22 C21 C20 -1.3(3) . . . . ? C23 C24 C19 N2 179.06(18) . . . . ? C23 C24 C19 C20 -2.7(3) . . . . ? C10 N1 C8 N2 170.6(3) . . . . ? C10 N1 C8 C2 -9.4(5) . . . . ? C6 C7 C2 C3 0.6(3) . . . . ? C6 C7 C2 C8 179.55(19) . . . . ? C6 C5 C4 C3 1.4(3) . . . . ? C6 C5 C4 C15 -176.9(2) . . . . ? C22 C23 C24 C19 1.1(3) . . . . ? C22 C23 C24 C27 -177.8(2) . . . . ? C22 C21 C20 C19 -0.2(3) . . . . ? C22 C21 C20 C25 179.5(2) . . . . ? C21 C20 C19 N2 -179.53(19) . . . . ? C21 C20 C19 C24 2.3(3) . . . . ? C1 C10 C11 C12 -1.5(3) . . . . ? C1 C10 C11 C16 178.5(2) . . . . ? C1 C14 C13 C12 -1.4(3) . . . . ? C1 C14 C13 C17 179.0(2) . . . . ? C2 C3 C4 C5 -2.6(3) . . . . ? C2 C3 C4 C15 175.8(2) . . . . ? C2 C7 C6 C5 -1.7(3) . . . . ? C2 C7 C6 C9 179.5(2) . . . . ? C13 C12 C11 C10 0.7(3) . . . . ? C13 C12 C11 C16 -179.4(2) . . . . ? C13 C14 C1 C10 0.6(3) . . . . ? C13 C14 C1 C18 -179.2(2) . . . . ? C4 C3 C2 C7 1.6(3) . . . . ? C4 C3 C2 C8 -177.4(2) . . . . ? C11 C10 C1 C14 0.9(3) . . . . ? C11 C10 C1 C18 -179.2(2) . . . . ? C11 C12 C13 C14 0.8(3) . . . . ? C11 C12 C13 C17 -179.68(19) . . . . ? C24 C23 C22 C21 0.8(3) . . . . ? C24 C23 C22 C26 -179.2(2) . . . . ? C8 N2 C19 C24 -101.1(3) . . . . ? C8 N2 C19 C20 80.6(3) . . . . ? C8 N1 C10 C1 117.7(3) . . . . ? C8 N1 C10 C11 -67.7(3) . . . . ? C9 C6 C5 C4 179.4(2) . . . . ? C19 N2 C8 N1 -3.7(4) . . . . ? C19 N2 C8 C2 176.3(3) . . . . ? C26 C22 C21 C20 178.7(2) . . . . ? C25 C20 C19 N2 0.8(3) . . . . ? C25 C20 C19 C24 -177.4(2) . . . . ? C27 C24 C19 N2 -2.1(3) . . . . ? C27 C24 C19 C20 176.2(2) . . . . ? _shelx_res_file ; TITL CELL 1.54184 27.799485 8.474722 23.576946 90 127.2261 90 ZERR 8 0.002757 0.000489 0.002271 0 0.0149 0 LATT 7 SYMM -X,+Y,0.5-Z SFAC C H N UNIT 216 256 16 EQIV $1 1-X,+Y,0.5-Z SADI N2 H2 N1 H1 L.S. 12 0 0 PLAN 20 TEMP -183(2) HTAB N2 N2_$1 htab MORE -1 BOND $H fmap 2 53 acta CONF REM Z:/NHSCHB/NHSCHB.hkl WGHT 0.149400 2.850700 FVAR 2.12583 N2 3 0.464224 0.667215 0.279174 11.00000 0.02937 0.12274 = 0.02937 -0.00158 0.01679 -0.00451 PART -2 H2 2 0.484079 0.676103 0.261595 10.50000 -1.20000 PART 0 N1 3 0.380802 0.540186 0.257515 11.00000 0.02906 0.12385 = 0.02851 -0.00533 0.01459 -0.00736 PART -1 H1 2 0.403285 0.518180 0.303190 10.50000 -1.20000 PART 0 C3 1 0.343949 0.537137 0.105795 11.00000 0.02888 0.12262 = 0.03062 -0.00449 0.01696 0.00214 AFIX 43 H3 2 0.340031 0.434733 0.118973 11.00000 -1.20000 AFIX 0 C7 1 0.380729 0.804042 0.137981 11.00000 0.02905 0.12043 = 0.03225 -0.00348 0.01718 0.00089 AFIX 43 H7 2 0.403171 0.882604 0.173538 11.00000 -1.20000 AFIX 0 C23 1 0.532740 0.756768 0.467770 11.00000 0.03023 0.12748 = 0.03338 -0.00998 0.01833 -0.01516 AFIX 43 H23 2 0.536188 0.843738 0.495445 11.00000 -1.20000 AFIX 0 C10 1 0.318071 0.500930 0.216009 11.00000 0.02989 0.11834 = 0.02731 -0.01183 0.01659 -0.01033 C12 1 0.213663 0.571501 0.154489 11.00000 0.03245 0.12782 = 0.03100 -0.00729 0.01864 -0.00540 AFIX 43 H12 2 0.183444 0.650346 0.136863 11.00000 -1.20000 AFIX 0 C6 1 0.352701 0.841612 0.066849 11.00000 0.03040 0.12279 = 0.03345 0.00462 0.01863 0.00921 C14 1 0.241383 0.300299 0.170156 11.00000 0.04035 0.12156 = 0.03370 -0.01470 0.02235 -0.01599 AFIX 43 H14 2 0.230489 0.191950 0.163860 11.00000 -1.20000 AFIX 0 C22 1 0.558259 0.613720 0.501180 11.00000 0.02805 0.13613 = 0.02957 -0.00311 0.01544 -0.01438 C21 1 0.553625 0.488067 0.460347 11.00000 0.03036 0.12181 = 0.03500 0.00193 0.01694 -0.00876 AFIX 43 H21 2 0.571720 0.390075 0.482964 11.00000 -1.20000 AFIX 0 C16 1 0.289809 0.789521 0.202060 11.00000 0.03486 0.12229 = 0.03779 -0.01140 0.02044 -0.00606 AFIX 137 H16A 2 0.327373 0.805959 0.250045 11.00000 -1.50000 H16B 2 0.257115 0.849536 0.196633 11.00000 -1.50000 H16C 2 0.295172 0.825575 0.166714 11.00000 -1.50000 AFIX 0 C1 1 0.302056 0.341617 0.206205 11.00000 0.03541 0.11934 = 0.03091 -0.01152 0.01947 -0.00867 C2 1 0.376340 0.653207 0.157709 11.00000 0.02789 0.11870 = 0.03093 -0.00240 0.01784 0.00066 C13 1 0.196605 0.414933 0.143296 11.00000 0.03474 0.12592 = 0.02947 -0.00905 0.01906 -0.01162 C5 1 0.321549 0.722579 0.016273 11.00000 0.03127 0.12938 = 0.02962 0.00141 0.01702 0.00798 AFIX 43 H5 2 0.302637 0.746500 -0.032351 11.00000 -1.20000 AFIX 0 C4 1 0.317171 0.571005 0.034286 11.00000 0.02831 0.13138 = 0.02984 -0.00395 0.01576 0.00529 C11 1 0.274264 0.618617 0.191105 11.00000 0.03355 0.11862 = 0.02908 -0.01127 0.01902 -0.00857 C24 1 0.501931 0.777277 0.394274 11.00000 0.02843 0.12244 = 0.03368 -0.00396 0.01769 -0.00952 C20 1 0.523107 0.501631 0.386937 11.00000 0.02824 0.12330 = 0.03356 -0.00341 0.01780 -0.00929 C8 1 0.407393 0.616876 0.234607 11.00000 0.03339 0.11862 = 0.03020 -0.00272 0.01858 0.00234 C9 1 0.356881 1.004666 0.045148 11.00000 0.04209 0.12279 = 0.04203 0.00876 0.02369 0.01009 AFIX 137 H9A 2 0.364821 1.080787 0.081201 11.00000 -1.50000 H9B 2 0.318711 1.031259 -0.000845 11.00000 -1.50000 H9C 2 0.389836 1.008324 0.040930 11.00000 -1.50000 AFIX 0 C19 1 0.496506 0.646263 0.354306 11.00000 0.02658 0.11719 = 0.02968 -0.00213 0.01620 -0.00780 C26 1 0.590557 0.593688 0.580289 11.00000 0.03685 0.15010 = 0.03116 -0.00150 0.01647 -0.01405 AFIX 137 H26A 2 0.633342 0.571023 0.603890 11.00000 -1.50000 H26B 2 0.572344 0.506063 0.588352 11.00000 -1.50000 H26C 2 0.586914 0.690998 0.599884 11.00000 -1.50000 AFIX 0 C15 1 0.285880 0.443281 -0.021138 11.00000 0.04035 0.13466 = 0.03256 -0.00894 0.01776 0.00103 AFIX 137 H15A 2 0.308693 0.421289 -0.039600 11.00000 -1.50000 H15B 2 0.244994 0.477993 -0.060231 11.00000 -1.50000 H15C 2 0.283557 0.347311 0.000292 11.00000 -1.50000 AFIX 0 C18 1 0.348796 0.214265 0.233520 11.00000 0.04264 0.11869 = 0.04832 -0.01367 0.02526 -0.00719 AFIX 137 H18A 2 0.366611 0.219153 0.208217 11.00000 -1.50000 H18B 2 0.329787 0.110990 0.225544 11.00000 -1.50000 H18C 2 0.380489 0.229550 0.284626 11.00000 -1.50000 AFIX 0 C25 1 0.519598 0.363209 0.344789 11.00000 0.03710 0.12109 = 0.04102 -0.00289 0.02007 -0.00413 AFIX 137 H25A 2 0.536174 0.393053 0.319593 11.00000 -1.50000 H25B 2 0.477336 0.331076 0.310172 11.00000 -1.50000 H25C 2 0.542993 0.275180 0.377099 11.00000 -1.50000 AFIX 0 C17 1 0.130893 0.369111 0.103313 11.00000 0.03576 0.14981 = 0.03766 -0.00938 0.01810 -0.01794 AFIX 137 H17A 2 0.108500 0.457352 0.104063 11.00000 -1.50000 H17B 2 0.127921 0.276892 0.126115 11.00000 -1.50000 H17C 2 0.113732 0.343434 0.053883 11.00000 -1.50000 AFIX 0 C27 1 0.476614 0.933159 0.359441 11.00000 0.04032 0.12103 = 0.04214 -0.00452 0.02158 -0.00819 AFIX 137 H27A 2 0.432708 0.924363 0.323823 11.00000 -1.50000 H27B 2 0.494527 0.966383 0.336132 11.00000 -1.50000 H27C 2 0.485940 1.011361 0.395434 11.00000 -1.50000 AFIX 0 HKLF 4 REM REM R1 = 0.0826 for 3245 Fo > 4sig(Fo) and 0.1009 for all 4438 data REM 276 parameters refined using 1 restraints END WGHT 0.1494 2.9398 REM No hydrogen bonds found for HTAB generation REM Highest difference peak 0.381, deepest hole -0.241, 1-sigma level 0.068 Q1 1 0.3567 0.8118 0.1621 11.00000 0.05 0.30 Q2 1 0.1953 0.5665 0.1830 11.00000 0.05 0.28 Q3 1 0.5258 0.7769 0.3738 11.00000 0.05 0.28 Q4 1 0.3269 0.3492 0.1782 11.00000 0.05 0.28 Q5 1 0.2571 0.6175 0.2227 11.00000 0.05 0.27 Q6 1 0.2974 0.4950 0.2433 11.00000 0.05 0.26 Q7 1 0.1147 0.3748 0.1385 11.00000 0.05 0.26 Q8 1 0.4021 0.6556 0.1384 11.00000 0.05 0.26 Q9 1 0.3547 0.6588 0.1784 11.00000 0.05 0.26 Q10 1 0.5843 0.6159 0.4788 11.00000 0.05 0.25 Q11 1 0.2231 0.4132 0.1203 11.00000 0.05 0.25 Q12 1 0.4770 0.6454 0.3805 11.00000 0.05 0.25 Q13 1 0.2967 0.7242 0.0421 11.00000 0.05 0.25 Q14 1 0.2945 0.6235 0.1604 11.00000 0.05 0.24 Q15 1 0.3403 0.5675 0.0125 11.00000 0.05 0.24 Q16 1 0.5419 0.5053 0.3606 11.00000 0.05 0.23 Q17 1 0.3386 1.0086 0.0760 11.00000 0.05 0.23 Q18 1 0.2593 0.7929 0.2262 11.00000 0.05 0.23 Q19 1 0.4992 0.5020 0.4025 11.00000 0.05 0.23 Q20 1 0.3198 0.7834 0.1772 11.00000 0.05 0.23 REM The information below was added by Olex2. REM REM R1 = 0.0826 for 3245 Fo > 4sig(Fo) and 0.1009 for all 38442 data REM n/a parameters refined using n/a restraints REM Highest difference peak 0.38, deepest hole -0.24 REM Mean Shift 0, Max Shift 0. REM +++ Tabular Listing of Refinement Information +++ REM R1_all = 0.1009 REM R1_gt = 0.0826 REM wR_ref = 0.2510 REM GOOF = 1.064 REM Shift_max = 0 REM Shift_mean = 0 REM Reflections_all = 38442 REM Reflections_gt = 3245 REM Parameters = n/a REM Hole = -0.24 REM Peak = 0.38 REM Flack = n/a ; loop_ _exptl_crystal_face_index_h _exptl_crystal_face_index_k _exptl_crystal_face_index_l _exptl_crystal_face_perp_dist _exptl_oxdiff_crystal_face_indexfrac_h _exptl_oxdiff_crystal_face_indexfrac_k _exptl_oxdiff_crystal_face_indexfrac_l _exptl_oxdiff_crystal_face_x _exptl_oxdiff_crystal_face_y _exptl_oxdiff_crystal_face_z 11 0 4 0.0199 11.3555 0.2181 3.6256 -0.2011 -0.9766 -0.0757 -3 5 4 0.2193 -3.2776 4.9283 3.8972 -0.4127 -0.0437 0.8363 -17 1 12 0.1000 -17.1146 0.5427 12.4253 -0.8395 0.5435 -0.0025 -17 -1 12 0.0925 -16.5714 -1.4542 12.0663 -0.7505 0.5531 -0.3559 2 4 -8 0.1605 1.6187 4.1191 -8.1996 0.3808 0.2476 0.8503 -1 -5 0 0.1852 -0.6397 -5.0432 0.1391 0.1541 0.1105 -0.8976 -2 -1 14 0.0624 -2.2391 -1.1564 13.6464 -0.8184 -0.5264 -0.4018 17 -1 -12 0.0919 17.1146 -0.5427 -12.4253 0.8395 -0.5435 0.0025 -3 1 13 0.0691 -2.8211 0.8470 13.0237 -0.8467 -0.4833 -0.0322 3 0 -14 0.0930 2.5107 0.1580 -13.8259 0.8630 0.5313 0.2252 10 4 -8 0.1358 9.7642 4.2967 -8.4186 0.4114 -0.3089 0.8427 -11 0 -4 0.0885 -11.3555 -0.2181 -3.6256 0.2011 0.9766 0.0757 12 1 3 0.0496 12.0633 1.2452 2.7960 -0.1810 -0.9981 0.1163 loop_ _refln_index_h _refln_index_k _refln_index_l _refln_F_squared_meas _refln_F_squared_sigma _refln_scale_group_code 0 0 2 22136.1 393.627 2 0 0 2 21360.5 392.5 3 0 0 -3 37.5713 30.3175 4 0 0 3 65.4754 48.3968 2 0 0 3 54.0445 40.2967 3 0 0 -4 80.3393 46.6478 4 0 0 4 44.9074 43.555 2 0 0 4 72.0339 55.9808 1 0 0 4 208.628 69.2763 3 0 0 5 -16.4755 52.5936 1 0 0 5 -2.83993 42.4518 3 0 0 -5 -11.102 37.4542 4 0 0 5 0.24895 39.3287 2 0 0 6 37666.7 899.213 2 0 0 6 37889.7 1180.19 23 0 0 7 34.8941 82.6583 29 0 0 7 -0.43222 59.7299 2 0 0 -7 -24.3739 43.6325 25 0 0 7 76.8904 81.6291 1 0 0 7 17.3209 75.4535 3 0 0 -7 2.27674 11.9981 10 0 0 7 129.798 151.835 23 0 0 -8 53055.4 1094.94 5 0 0 8 62987.8 1021.07 31 0 0 -8 46347.8 1028.17 25 0 0 8 52341.8 1670.1 23 0 0 8 58246 1275.67 2 0 0 8 70737.2 1353.15 1 0 0 -9 60.9904 90.8579 5 0 0 -9 31.2955 94.8778 25 0 0 9 114.565 223.529 23 0 0 9 152.029 145.309 1 0 0 9 159.041 145.729 31 0 0 9 39.5215 102.159 2 0 0 10 6562.88 506.721 2 0 0 -10 8058.44 498.619 25 0 0 10 6466.1 402.758 31 0 0 -10 7873.28 550.789 5 0 0 -11 128.153 112.035 5 0 0 11 -40.3041 100.085 31 0 0 -11 -44.9513 62.7242 25 0 0 11 -70.617 100.041 32 0 0 11 13.4366 52.7524 2 0 0 12 2390.82 236.107 32 0 0 -12 2546.34 329.782 25 0 0 -12 3399.49 383.396 5 0 0 12 2166.84 259.524 31 0 0 12 2466.07 350.41 2 0 0 -12 2606.63 460.884 6 0 0 -13 -76.9632 77.8495 34 0 0 -13 28.499 120.361 6 0 0 13 97.0532 93.7125 44 0 0 13 78.4639 111.099 2 0 0 13 -79.6709 95.8014 31 0 0 -13 36.1002 62.8659 52 0 0 13 6.83111 71.4905 38 0 0 13 -56.7614 85.1287 32 0 0 -13 -72.8274 96.4682 25 0 0 14 258.095 88.6291 32 0 0 -14 261.596 82.4562 34 0 0 14 316.007 114.288 31 0 0 -14 459.278 208.894 6 0 0 -14 258.775 52.8853 41 0 0 -14 325.128 77.6534 35 0 0 -14 404.541 177.244 25 0 0 -14 423.973 101.1 52 0 0 14 343.568 117.198 44 0 0 14 260.742 136.81 2 0 0 14 429.056 113.654 38 0 0 15 101.913 72.6561 32 0 0 -15 8.86144 64.8605 41 0 0 -15 -6.61777 38.188 35 0 0 -15 3.70111 70.7911 34 0 0 -15 77.953 68.8735 52 0 0 15 -52.8402 87.693 38 0 0 15 65.4531 116.111 2 0 0 15 117.164 84.2572 44 0 0 -15 -1.10407 112.536 6 0 0 -15 -22.9002 96.2876 25 0 0 -16 19884.2 676.313 34 0 0 16 15174.9 957.937 2 0 0 16 16487.7 588.868 38 0 0 -16 17708 642.416 52 0 0 -16 19038.9 665.896 41 0 0 16 18233.8 622.252 44 0 0 17 -8.46339 65.8627 38 0 0 17 -50.4348 74.2807 44 0 0 -17 -23.4915 66.4591 41 0 0 -17 4.28934 64.8606 52 0 0 -17 33.4874 69.4807 34 0 0 18 217.184 96.8331 44 0 0 18 117.007 63.6328 38 0 0 -18 99.997 76.0379 34 0 0 -18 125.307 90.7594 52 0 0 -18 171.969 72.8015 41 0 0 19 16.1641 58.0169 38 0 0 19 42.2384 61.1768 21 0 0 19 100.415 72.0334 44 0 0 -19 -11.6995 66.7894 34 0 0 -19 170.669 74.0703 41 0 0 20 3076.72 201.892 44 0 0 -20 4130.96 301.395 52 0 0 20 2697.54 174.398 38 0 0 -20 4062.23 280.355 34 0 0 -21 -41.1593 63.2921 52 0 0 21 14.8491 26.2973 38 0 0 21 89.06 50.2785 44 0 0 22 641.237 75.1915 44 0 0 22 600.902 60.9051 38 0 0 23 2.88947 20.1581 44 0 2 0 9641.12 326.467 8 0 2 0 9945.83 330.507 6 0 2 -1 153.407 54.5204 8 0 -2 -1 122.562 36.1274 7 0 2 -1 150.975 57.1488 6 0 2 1 178.571 64.8398 8 0 -2 1 106.195 22.2442 3 0 2 1 168.894 60.9398 6 0 2 -2 38121.8 736.481 6 0 2 -2 39037.6 731.373 8 0 -2 -2 39511.7 724.629 12 0 2 2 41567.7 698.601 8 0 -2 -2 33588.3 642.585 7 0 -2 2 35436.4 433.815 3 0 2 3 132579 1363.59 8 0 2 3 95589.5 887.604 2 0 2 -3 95498.6 1213.35 6 0 -2 3 107135 947.015 3 0 -2 -3 111775 1127.51 18 0 -2 -3 119811 1313.39 7 0 -2 -4 1444.18 143.799 18 0 2 -4 829.138 125.524 6 0 -2 4 955.339 112.706 3 0 2 4 1111.67 135.323 21 0 2 4 1339.81 121.222 2 0 -2 4 705.95 131.112 11 0 -2 -4 1715.8 161.502 9 0 -2 -4 1635.46 169.463 4 0 -2 -4 1459.75 167.333 7 0 -2 -5 44632.3 819.388 9 0 -2 5 36013.3 996.665 2 0 2 5 37135.5 715.585 2 0 -2 5 27979.7 842.915 14 0 -2 -5 43225.8 896.336 4 0 -2 5 27361.4 820.431 11 0 -2 -5 39517.5 603.373 15 0 2 -5 29981.8 775.572 6 0 -2 5 28251.2 705.314 16 0 -2 5 34473.9 765.58 3 0 -2 -5 41006.6 837.486 18 0 -2 -6 15098.8 303.478 28 0 -2 -6 17497.8 587.269 4 0 2 -6 11072.2 526.089 6 0 2 6 14232.4 501.219 2 0 -2 6 10392.7 465.526 16 0 -2 6 13775.7 674.381 2 0 -2 6 11076.1 518.04 22 0 -2 6 11375.8 584.713 14 0 -2 -6 17249.9 541.335 9 0 -2 -6 14323.7 385.683 15 0 -2 6 14278 555.388 3 0 2 -6 11650.8 580.874 25 0 -2 7 270.313 132.599 2 0 -2 -7 643.66 132.971 4 0 2 7 366.003 97.9686 2 0 -2 -7 632.276 71.2819 28 0 -2 -7 468.663 89.0669 15 0 -2 7 432.449 176.491 14 0 -2 7 479.925 162.242 22 0 -2 7 490.203 112.503 29 0 2 -7 254.066 105.98 6 0 2 -7 394.457 143.46 25 0 2 -8 1245.79 200.524 6 0 -2 -8 2407.62 257.24 4 0 -2 8 1386.84 154.745 29 0 -2 8 1773.71 293.501 1 0 -2 -8 1984.01 123.235 28 0 2 8 1894.74 218.626 2 0 -2 8 1353.64 261.9 2 0 2 -8 1355.5 239.465 25 0 -2 8 1258.86 244.381 22 0 -2 8 1251.73 230.796 23 0 -2 8 1344.17 285.612 14 0 -2 -8 1421.24 158.578 25 0 -2 -8 1598.82 147.611 15 0 2 9 25573.8 847.98 2 0 -2 9 26577.9 1160.26 1 0 -2 9 22361.3 663.446 29 0 2 -9 21260.8 902.563 6 0 -2 -9 23868.2 688.977 25 0 2 -9 21396.6 1009.1 25 0 -2 -9 28668.7 507.983 28 0 -2 9 22271.9 1147.85 23 0 -2 9 24992 1058.23 2 0 -2 -9 31491.9 912.058 4 0 -2 -10 5863.8 221.823 30 0 -2 10 4539.93 493.131 1 0 -2 -10 6607.6 441.338 4 0 -2 10 4093.98 441.312 2 0 2 10 5490.13 416.256 2 0 -2 10 4286.01 335.488 29 0 -2 -10 5037.13 339.551 25 0 -2 10 3989.69 557.318 23 0 2 -10 4022.84 413.067 6 0 -2 -11 87.6563 40.4349 25 0 2 11 14.3069 56.8011 2 0 -2 11 -19.793 144.356 29 0 -2 11 89.6818 72.589 2 0 -2 -11 -6.81068 50.9225 30 0 -2 11 -61.6135 230.16 23 0 2 -11 68.8176 79.5251 6 0 -2 -11 42.092 66.3865 4 0 -2 11 -11.4624 134.933 1 0 2 -12 578.784 90.1549 47 0 2 12 799.226 188.865 2 0 -2 -12 798.009 101.642 30 0 -2 12 657.401 219.687 1 0 2 -12 568.539 104.171 52 0 -2 12 629.527 319.261 23 0 2 -12 673.432 180.986 6 0 -2 -12 950.59 118.625 52 0 -2 -12 719.06 143.12 25 0 2 -12 581.969 86.0759 41 0 -2 -12 898.677 130.321 34 0 -2 12 658.483 190.443 2 0 2 12 797.599 110.648 38 0 -2 12 938.227 205.671 29 0 2 -12 684.222 111.28 37 0 -2 13 3624.4 407.038 31 0 2 -13 3836.21 264.605 37 0 -2 13 3575.9 512.037 1 0 2 -13 3796.8 275.425 41 0 2 13 4594.89 269.029 38 0 -2 13 3623.1 706.32 23 0 2 13 4700.11 288.77 55 0 -2 -13 4366.67 391.731 25 0 2 13 4858.15 263.511 44 0 2 13 3605.92 399.428 2 0 2 -13 3320.36 234.737 34 0 2 -13 4096.06 513.166 6 0 -2 13 3491.45 299.276 38 0 2 -13 3090.28 275.54 52 0 -2 -13 4807.75 273.555 52 0 -2 -13 4247.48 293.512 34 0 -2 13 3317.35 446.677 2 0 2 -13 3208.41 243.908 47 0 -2 14 2454.05 380.45 31 0 2 -14 2546.29 235.243 34 0 -2 -14 3913.9 251.471 52 0 2 -14 2981.68 255.184 41 0 2 -14 3283.71 261.193 37 0 2 14 3774.33 263.549 55 0 -2 -14 3623.65 285.246 34 0 -2 14 1831.73 233.017 38 0 2 14 3739.07 256.271 44 0 2 14 3798.15 452.659 21 0 2 -14 2806.49 288.881 52 0 2 -14 2963.31 436.966 6 0 -2 14 2370.31 390.305 2 0 -2 -14 3369.23 412.126 5 0 2 14 2845.28 368.624 2 0 2 14 3408.76 250.317 38 0 2 15 101.919 108.952 2 0 -2 -15 -21.1358 70.6268 34 0 -2 15 103.661 142.289 32 0 -2 -15 26.0523 57.2539 52 0 -2 15 158.825 172.506 31 0 2 15 83.0127 132.708 21 0 2 -15 157.261 87.3375 41 0 2 -15 323.356 130.426 37 0 2 -15 -68.4408 108.095 52 0 2 15 -7.15346 46.218 38 0 2 15 -37.5427 44.8264 44 0 2 15 21.9651 50.8229 55 0 -2 15 53.7109 101.814 2 0 2 -15 -10.5891 89.71 34 0 2 -15 254.524 137.879 6 0 -2 15 99.079 129.106 38 0 -2 16 -6.68676 145.409 31 0 -2 16 0.42358 74.6579 38 0 -2 16 76.0014 115.669 2 0 2 16 15.7058 98.1687 21 0 -2 16 32.255 108.461 32 0 2 16 33.4184 48.9843 38 0 -2 -16 24.2415 43.0538 52 0 -2 -16 -144.217 87.1258 34 0 2 -16 69.1489 76.3753 52 0 2 -16 -24.7254 74.2316 34 0 2 -16 113.457 75.6144 41 0 2 16 19.4082 41.7666 44 0 -2 17 487.305 173.338 31 0 2 -17 261.284 99.5903 41 0 2 17 384.618 188.791 21 0 -2 -17 217.142 75.6685 52 0 2 17 226.166 71.8505 44 0 2 -17 197.246 100.609 52 0 -2 17 365.32 93.1788 38 0 2 -17 347.8 114.285 34 0 -2 17 551.377 181.289 32 0 -2 17 479.326 159.225 44 0 2 17 290.219 72.1081 38 0 -2 -17 248.725 100.167 34 0 -2 18 -80.961 95.9075 31 0 2 18 40.3323 49.3417 38 0 -2 18 36.4922 82.1013 44 0 -2 -18 -4.7553 67.7818 34 0 -2 18 -50.6522 67.1563 38 0 2 18 -30.0639 50.7103 44 0 2 -18 -9.60626 85.7021 52 0 2 -18 34.9136 53.3701 41 0 -2 18 -128.115 92.6953 32 0 2 18 43.1189 106.645 21 0 -2 -18 -9.66965 62.6954 52 0 2 -18 8.07782 86.861 34 0 2 -19 99.7362 68.0744 41 0 2 19 -63.0496 113.165 21 0 -2 -19 86.5413 61.3689 52 0 -2 19 53.8233 37.9839 38 0 -2 -19 99.9506 66.6056 34 0 2 -19 27.9479 85.4498 52 0 2 19 83.1187 42.7695 44 0 2 19 7.73386 38.3361 38 0 -2 19 30.3321 76.1823 44 0 -2 19 -49.8672 49.4146 32 0 2 20 506.059 86.6106 38 0 -2 -20 700.637 114.652 34 0 2 20 416.971 67.4663 44 0 -2 20 571.392 71.277 38 0 2 -20 731.132 149.205 52 0 -2 20 846.038 120.868 44 0 -2 -20 608.466 114.327 52 0 -2 20 675.876 96.2895 48 0 2 21 -33.3892 30.3376 38 0 -2 21 149.105 63.7249 44 0 2 -21 133.996 102.513 43 0 2 21 -1.66916 25.8458 44 0 -2 -21 64.1186 51.3337 34 0 -2 -21 18.8892 44.304 52 0 -2 -22 75.6212 36.184 52 0 2 22 85.5812 29.0283 38 0 -2 22 53.8099 33.3766 44 0 2 -22 37.5723 48.5187 43 0 -2 23 182.663 33.4286 44 0 -4 0 290.505 74.052 7 0 4 0 75.1472 83.57 8 0 4 0 392.188 120.669 6 0 4 -1 6172.75 399.226 8 0 4 -1 6840.12 431.061 6 0 -4 -1 7577.1 368.87 7 0 4 1 7135.48 450.917 6 0 -4 1 6700.44 308.047 7 0 4 1 6961.97 437.232 8 0 4 -2 8986.2 528.66 8 0 4 2 10107.3 537.936 8 0 -4 2 11883.5 457.882 2 0 4 -2 9500.57 524.115 6 0 -4 -2 13420.4 600.932 12 0 -4 2 8362.74 364.344 7 0 4 2 12296.4 611.359 6 0 -4 -2 13790.6 528.844 7 0 -4 -3 2193.85 252.768 12 0 -4 -3 2197.12 248.227 7 0 4 -3 2399.27 288.252 6 0 4 3 2175.09 268.415 8 0 -4 -3 1958.24 300.243 4 0 4 -3 2312.25 281.313 8 0 4 4 5915.06 441.158 8 0 -4 -4 7698.52 496.306 4 0 -4 4 6581.41 446.297 2 0 -4 -4 5677.08 326.091 26 0 -4 -4 7304.98 476.915 9 0 4 -4 4963.79 417.123 6 0 -4 -4 5994.34 388.053 18 0 -4 5 1844.44 269.977 11 0 -4 -5 3682.62 330.447 9 0 4 5 2800.1 347.836 21 0 4 5 2448.61 292.048 8 0 -4 -5 3634.46 355.08 4 0 4 -5 1611.81 251.924 6 0 -4 -5 3071.72 282.933 18 0 -4 5 2264.47 276.619 2 0 4 -6 8558.07 566.686 6 0 -4 -6 11051.4 619.373 4 0 -4 6 8696.47 588.787 14 0 -4 6 8830.73 529.399 16 0 -4 6 9619.63 611.14 11 0 4 6 9023.35 585.505 8 0 -4 6 11822.5 670.57 2 0 -4 -6 9262.64 527.87 9 0 -4 -6 8940.73 502.112 18 0 -4 -6 8033.27 356.66 15 0 4 6 10242.6 664.159 21 0 4 7 1262.39 240.017 21 0 -4 -7 1088.24 184.036 9 0 -4 -7 1191.4 212.184 4 0 -4 -7 898.659 169.151 18 0 -4 7 908.948 227.546 14 0 -4 7 765.677 187.169 11 0 -4 -7 980.902 99.4036 28 0 4 -7 960.706 188.324 6 0 4 7 1059.45 199.49 8 0 -4 7 637.231 168.26 22 0 -4 7 1346.44 249.566 2 0 -4 -7 881.721 134.6 15 0 4 -8 394.211 133.943 6 0 -4 8 704.29 195.326 2 0 -4 8 529.496 187.043 14 0 -4 -8 460.022 120.275 9 0 4 8 701.969 196.098 21 0 -4 -8 512.876 112.983 15 0 -4 -8 473.209 71.9917 28 0 -4 -8 610.428 153.511 4 0 4 8 497.7 143.267 8 0 -4 8 589.388 216.47 1 0 -4 8 425.528 119.99 22 0 -4 9 33.8795 159.28 1 0 -4 -9 332.333 92.418 15 0 4 -9 181.837 110.149 6 0 4 9 394.681 122.369 8 0 4 -9 314.663 95.7942 37 0 4 9 192.765 67.8779 38 0 4 9 334.619 109.784 55 0 4 9 487.871 93.2062 36 0 4 9 419.097 179.9 21 0 -4 9 348.92 195.014 14 0 -4 9 105.543 109.701 22 0 -4 -9 305.286 134.278 4 0 -4 9 274.76 101.226 29 0 4 -9 384.097 105.894 43 0 -4 9 230.15 145.128 2 0 -4 -9 380.58 73.1088 28 0 -4 10 143.063 138.968 1 0 -4 10 255.496 147.192 22 0 4 10 254.326 147.414 21 0 4 -10 392.207 99.3025 41 0 4 -10 146.162 108.212 6 0 4 10 137.848 80.2542 8 0 4 -10 201.514 99.8476 43 0 4 -10 289.939 77.6069 47 0 -4 10 178.067 150.448 2 0 -4 -10 186.61 55.7757 28 0 -4 -10 229.868 90.5433 15 0 -4 10 183.788 151.781 23 0 -4 -10 249.678 60.475 52 0 4 10 254.484 76.113 55 0 -4 10 123.789 208.337 14 0 4 10 143.038 49.9489 38 0 -4 -10 287.465 130.656 4 0 4 -10 113.613 51.9503 37 0 -4 10 276.555 96.8807 29 0 4 -11 1357.64 227.855 43 0 4 11 1134.53 132.168 38 0 4 11 1677.72 332.207 21 0 -4 -11 1353.3 242.112 4 0 -4 11 1237.16 363.004 1 0 -4 -11 1303.27 139.938 28 0 4 11 1458.72 164.134 55 0 4 -11 1474.92 185.106 41 0 -4 11 1582.1 431.753 23 0 -4 -11 1353.93 132.835 52 0 -4 11 1225.57 269.738 2 0 4 11 1368.83 261.3 8 0 4 -11 1195.08 162.93 47 0 4 -11 1244.44 196.432 37 0 4 11 1417.93 138.04 42 0 -4 11 1361.55 242.249 29 0 4 -11 925.668 261.804 6 0 -4 -12 7259.72 324.384 52 0 -4 12 9349.71 532.329 29 0 4 12 7418.44 596.919 8 0 4 12 7725.7 325.612 38 0 4 12 8341.11 412.901 55 0 -4 -12 7631.81 304.656 30 0 -4 -12 6717.92 558.893 4 0 4 -12 8032.1 713.78 6 0 -4 12 8556.19 872.448 1 0 4 -12 11096.2 516.94 41 0 4 12 9221.8 321.034 42 0 4 -12 8482.69 388.175 37 0 4 12 11884.2 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48.1341 55 3 3 -18 330.534 123.172 52 3 3 -18 146.21 73.9022 41 3 3 -17 3656.46 278.185 37 -3 -3 17 3083.53 418.81 31 -3 3 17 2723.26 192.158 44 -3 -3 17 3681.34 526.246 2 3 -3 -17 2706.88 236.485 52 3 3 -17 3694.33 290.924 41 -3 3 17 2796.07 241.242 55 -3 3 17 3117.9 419.806 21 -3 -3 17 2778.27 283.747 38 3 -3 -17 2645.12 265.553 34 3 3 -17 3373.31 343.445 52 -3 -3 17 2787.59 660.322 23 -3 3 17 2699.65 223.988 38 -3 -3 16 192.69 112.308 2 3 3 -16 37.584 58.7873 47 -3 -3 16 118.981 147.35 31 3 3 -16 1.36449 111.027 52 3 -3 -16 42.6444 71.0959 34 -3 -3 16 47.7346 137.283 38 -3 3 16 -10.8358 98.6084 21 -3 3 16 14.2961 41.9857 38 3 3 -16 -102.495 106.678 37 -3 -3 16 90.3392 278.142 23 -3 3 16 49.2286 48.2972 55 3 3 -16 -103.077 104.066 41 3 -3 -16 61.1618 58.9068 52 3 3 -15 4864.74 293.71 47 3 -3 -15 3676.59 382.667 4 -3 3 15 5376.29 538.728 21 3 3 -15 5456.73 310.395 37 3 3 -15 5500.23 348.962 41 -3 3 15 4745.34 309.888 55 -3 -3 15 4947.27 603.664 1 -3 -3 15 4841.37 595.352 2 3 3 -15 5069.18 386.511 52 -3 3 15 4132.75 250.387 38 3 -3 -15 4481.32 278.41 52 -3 -3 15 6081.74 492.523 29 -3 -3 15 5489.52 834.47 23 3 -3 -14 2034.71 253.642 25 3 -3 -14 1966.57 279.605 4 3 3 -14 1857.28 229.565 52 3 -3 -14 2099.74 149.57 30 -3 3 14 2259.06 214.949 55 3 -3 -14 2247.18 188.484 52 -3 -3 14 2274.45 293.049 29 3 3 -14 2003.36 184.985 37 -3 -3 14 2040.63 365.386 2 -3 3 14 2395.91 340.885 2 -3 3 14 2271.92 357.087 21 3 3 -14 1729.3 173.639 47 -3 3 14 2005.77 199.562 38 -3 -3 14 1972.75 369.029 1 3 3 -14 1826.91 307.473 6 -3 -3 14 1974.91 463.892 23 3 3 -13 164.26 52.4309 37 3 3 -13 260.512 112.944 6 -3 -3 13 93.2145 193.938 23 3 3 -13 155.02 62.5473 52 -3 3 13 342.668 129.983 2 -3 -3 13 360.014 198.15 1 -3 3 13 229.658 66.0068 36 3 -3 -13 224.394 74.8527 28 -3 -3 13 266.822 110.616 29 3 -3 -13 254.259 54.4918 52 3 -3 -13 206.44 104.043 4 3 3 -13 184.457 54.7906 47 3 -3 -13 144.843 61.0555 25 -3 3 13 151.674 73.4763 55 -3 -3 13 249.464 117.804 2 -3 3 13 163.247 71.8083 38 3 3 -12 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394.967 22 3 -3 -9 2855.44 205.884 15 3 3 -9 3064.68 303.371 6 -3 -3 9 3496.18 375.461 16 -3 -3 9 3472 341.469 2 3 -3 -9 2764.09 295.631 18 3 -3 -9 2794.28 283.24 4 -3 -3 8 4300.92 415.695 16 3 -3 -8 4870.74 376.831 4 3 -3 -8 4962.21 375.72 18 -3 3 8 4875.95 363.859 2 3 -3 -8 5249.02 419.917 7 -3 3 8 4594.27 334.8 8 -3 3 8 4998.94 399.097 21 3 -3 -8 4386.14 240.658 15 3 -3 -8 4748.04 334.246 9 -3 -3 8 4844.27 458.409 11 3 -3 -8 4712.64 330.066 26 -3 -3 8 3900.79 335.367 2 3 3 -8 3536.14 316.496 6 3 3 -7 331.078 125.721 6 -3 -3 7 282.256 96.0719 2 3 -3 -7 328.937 104.783 18 -3 -3 7 307.108 153.799 11 3 -3 -7 355.669 107.513 9 -3 -3 7 285.76 68.5599 10 -3 3 7 375.411 137.912 21 3 -3 -7 355.198 100.758 26 3 -3 -7 186.603 83.2036 15 -3 3 7 334.35 96.3112 8 3 -3 -7 359.551 118.95 7 -3 3 7 376.975 103.62 2 3 -3 -6 1189.14 173.094 26 -3 -3 6 1827.76 174.72 10 -3 3 6 1346.9 230.743 27 -3 3 6 1379.15 209.744 21 -3 3 6 1063.5 135.496 8 3 -3 -6 1308.22 191.037 7 3 -3 -6 1006.27 128.646 15 3 -3 -6 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282.487 2 -7 -1 8 4641.07 361.092 16 7 1 -8 4373.58 267.642 7 7 -1 -8 2902.92 260.942 7 7 -1 -8 4038.57 286.799 18 7 1 -8 3475.62 156.244 6 -7 -1 7 1825.95 220.516 16 7 1 -7 1794.99 107.349 6 -7 -1 7 2013.9 225.269 11 7 -1 -7 1752.91 193.74 26 7 -1 -7 1686.27 165.213 18 -7 -1 7 1878.45 177.783 2 7 1 -7 1999.06 147.467 8 -7 1 7 1363.02 174.213 2 7 1 -7 1862.98 157.2 7 7 -1 -7 1632.96 182.222 7 7 1 -7 2060.15 195.624 19 -7 -1 6 12353.7 526.343 17 7 1 -6 12095.3 361.563 8 -7 -1 6 10846 400.857 2 7 1 -6 10244.8 315.988 7 -7 1 6 11067 456.551 2 7 -1 -6 12281.7 481.613 7 7 -1 -6 13602.6 501.941 20 -7 -1 6 13196.6 529.987 11 -7 -1 5 1733.29 210.592 17 -7 -1 5 2060.82 135.426 5 7 -1 -5 2080.68 191.209 20 7 1 -5 1935.55 133.386 7 7 1 -5 2314.31 192.729 3 7 1 -5 2265.37 156.923 8 -7 1 5 1913.8 111.288 6 -7 -1 5 1752.81 155.195 2 7 -1 -5 2042.42 197.418 12 7 -1 -4 157519 1752.49 3 7 1 -4 165816 1372.59 8 -7 -1 4 149748 1935.24 17 7 -1 -4 150904 1601.19 12 -7 -1 4 150329 1315 5 7 1 -4 157115 1529.49 3 7 -1 -4 163817 1707.73 20 7 -1 -3 519606 3280.57 3 7 1 -3 518952 2875.59 3 -7 -1 3 471683 2602.66 5 -7 1 3 543489 2457.17 6 -7 -1 3 452491 3405.42 17 7 -1 -2 319734 2722.63 13 -7 -1 2 308319 2371.22 5 -7 1 2 317520 2146.52 6 7 -1 -2 315835 2590.99 3 7 1 -2 309136 2329.71 3 -7 -1 1 14607.5 647.179 17 7 -1 -1 12024.7 566.783 13 -7 -1 1 13182.9 542.897 5 7 -1 -1 15605.6 700.877 24 7 1 -1 13533.1 517.89 3 -7 1 1 14398.3 497.229 6 7 -1 -1 12874 568.147 3 7 -1 0 29604.8 942.594 13 -7 -1 0 39104.5 988.406 5 7 -1 0 37270.8 1129.47 24 -7 1 0 33453.1 838.64 5 -7 -1 0 42281.2 1116.06 17 7 -1 0 32053.4 896.364 3 -7 1 0 33580.7 877.666 6 7 1 0 38921.6 931.34 3 7 1 1 5736.25 383.812 3 -7 -1 -1 5615.67 432.882 17 -7 -1 -1 4161.71 205.361 30 -7 1 -1 5732.88 368.097 5 -7 -1 -1 5101.75 398.011 5 7 1 1 5698.28 311.193 21 -7 1 -1 6061.85 423.659 6 7 -1 1 5059.18 398.869 13 7 -1 1 5107.87 365.825 3 7 1 2 -6.15216 61.09 24 -7 1 -2 17.0959 67.0779 5 -7 -1 -2 -6.0348 98.4157 5 -7 1 -2 -76.1783 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-1 5 3905.66 412.928 13 -7 1 -5 3814.92 417.437 5 -7 -1 -5 5403.33 504.203 5 7 -1 5 4012.65 323.585 32 7 1 5 4491.1 308.576 24 7 1 5 5399.31 420.767 2 7 1 5 4698.05 369.739 21 -7 -1 -5 4745.86 311.195 30 7 -1 5 4435.18 344.185 31 7 -1 6 1425.76 267.307 13 7 1 6 1274.97 255.831 3 -7 1 -6 1603.45 332.591 6 7 1 6 1657.4 245.217 2 -7 -1 -6 1349.37 273.86 5 7 -1 6 1314.11 209.053 32 7 1 6 1761.89 233.728 21 -7 1 -6 1299.56 258.32 5 7 -1 6 1206.25 242.755 3 -7 -1 -6 1479.98 200.818 30 7 -1 6 1485.86 226.258 31 7 -1 7 17431.1 913.453 13 -7 1 -7 17768.8 945.377 5 7 1 7 20218.1 1059.16 3 7 -1 7 17633.1 1026.85 24 -7 -1 -7 20318.5 1030.66 5 7 -1 7 17171.3 966.774 2 7 1 7 19637.2 820.77 21 -7 1 -7 18713.1 1153.27 6 7 -1 7 18059 983.753 3 7 1 7 19808 857.649 2 7 -1 7 18379.9 691.7 32 7 -1 7 17959.3 714.413 31 7 1 8 10269.1 368.887 44 7 -1 8 10636.2 459.647 44 -7 1 -8 10441.8 472.68 41 7 -1 8 11904.9 854.749 2 -7 -1 -8 10486.3 424.762 34 7 -1 8 12575.4 608.454 31 -7 -1 -8 11295.1 796.857 5 7 -1 8 10862.1 822.311 24 7 1 8 11915.5 673.229 21 -7 1 -8 9187.32 429.668 34 -7 1 -8 10774.1 770.575 5 7 -1 8 10722.2 787.417 3 7 1 8 12258.9 852.149 3 -7 1 -8 11522.7 967.773 6 7 -1 8 11417.4 748.306 13 7 1 8 11616.6 701.147 2 7 -1 8 12169.2 587.337 32 7 1 9 1388.93 238.841 2 -7 1 -9 1570.61 399.227 6 7 1 9 1338.94 143.365 44 7 1 9 1315.33 131.67 38 -7 1 -9 1405.06 179.03 41 -7 -1 -9 1438.36 288.697 5 -7 -1 -9 1399.68 166.674 34 7 -1 9 1126.75 271.732 24 -7 1 -9 1203.37 267.834 5 7 -1 9 1377.44 290.682 2 7 1 9 1802.04 274.468 21 7 1 9 1556.91 326.269 3 -7 1 -9 1374.12 183.027 52 7 -1 9 1498.64 176.969 44 7 -1 9 1573.07 232.172 32 -7 -1 -9 1508.64 150.696 52 -7 1 -9 1112.44 149.167 34 7 -1 9 1252.58 302.924 3 7 1 9 1227.83 151.696 48 -7 -1 -9 1433.88 179.897 50 7 1 10 596.313 102.163 48 -7 1 -10 313.206 113.286 34 -7 -1 -10 457.302 190.862 5 7 1 10 477.12 110.105 44 7 1 10 371.162 95.1212 38 7 1 10 489.248 159.78 21 7 -1 10 450.931 140.521 44 7 -1 10 350.901 185.317 3 7 -1 10 382.48 181.121 24 7 -1 10 368.493 126.875 32 -7 -1 -10 526.146 126.087 50 7 -1 10 209.267 118.876 2 -7 1 -10 329.642 251.231 6 -7 1 -10 194.477 94.8619 52 -7 -1 -10 495.896 104.544 52 7 1 10 409.349 139.74 2 -7 -1 -10 287.276 96.7007 34 -7 1 -11 8099.7 896.841 6 7 1 11 10362.8 406.318 48 -7 -1 -11 9962.45 427.58 34 7 1 11 9422.08 659.621 2 -7 1 -11 7988.17 460.748 34 7 1 11 11071.5 417.314 44 -7 -1 -11 9776.59 760.144 5 7 -1 11 9675.03 467.669 44 -7 -1 -11 10364.6 460.127 50 7 1 11 9839.66 382.004 38 -7 -1 -11 10609.7 441.621 52 7 1 11 11877.6 754.629 21 7 -1 11 8567.9 759.172 2 -7 1 -11 9186.75 503.086 52 7 -1 11 9827.24 528.531 32 -7 1 -12 1339.42 197.966 52 7 1 12 1258.07 137.93 48 -7 1 -12 961.79 170.672 34 -7 -1 -12 1730.16 461.889 6 7 -1 12 1198.28 161.925 44 7 -1 12 1143.93 178.949 32 -7 -1 -12 1415.51 178.072 34 7 1 12 1057.43 211.554 2 7 1 12 1309.69 145.572 38 7 1 12 1222.22 240.03 21 7 1 12 1441.24 156.13 44 7 -1 12 968.277 245.232 2 -7 -1 -12 1245.48 167.522 50 -7 -1 -12 1386.36 169.512 52 -7 1 -12 1071.83 329.586 6 -7 -1 -13 3457.9 264.624 52 7 -1 13 2655.73 240.582 48 7 -1 13 2980.95 250.705 44 -7 1 -13 2728.9 260.742 34 7 1 13 3246.19 222.355 38 7 1 13 3863.86 249.158 44 7 1 13 3614.01 221.869 48 -7 -1 -13 3509.77 260.442 34 -7 1 -13 2804.15 274.332 52 -7 -1 -13 3401.82 255.027 50 7 1 14 29.5805 54.9022 44 7 -1 14 150.946 94.5613 44 -7 1 -14 26.6422 66.2122 52 -7 -1 -14 127.041 75.5333 52 7 1 14 44.732 40.2952 48 7 1 14 12.0907 34.313 38 7 -1 14 57.0521 57.6822 48 -7 -1 -14 33.8552 66.8992 34 -7 1 -14 33.9095 89.3268 34 7 -1 15 2121.73 183.34 44 -7 -1 -15 2530.05 212.126 34 7 1 15 2808.67 198.966 44 -7 1 -15 2107.01 236.712 52 7 1 15 2074.19 158.182 38 -7 -1 -15 2385.54 208.289 52 -7 1 -15 2283.59 229.533 34 7 -1 15 1704.27 164.763 48 -7 1 -16 -62.0143 69.0484 34 7 -1 16 0.79922 47.8624 44 7 1 16 1.92458 40.5212 44 -7 -1 -16 -41.9224 56.6353 34 7 -1 16 7.2039 39.0542 48 -7 -1 -16 -65.4653 56.8555 52 7 1 16 -21.7235 30.7679 38 7 -1 17 836.247 85.1088 44 7 1 17 1392.8 119.692 44 -7 -1 -17 1643.9 148.744 52 -7 -1 -17 1507.86 146.963 34 -7 1 -17 1263.53 149.187 34 7 -1 17 816.061 92.0324 48 -7 1 -18 23.1526 46.9543 43 7 1 18 115.677 40.2728 44 7 -1 18 44.262 29.3921 44 -7 -1 -18 20.4827 36.4105 34 -7 1 -18 100.177 51.6701 34 7 -1 18 25.171 12.4918 48 -7 1 -19 21.9325 29.3695 43 7 1 19 -4.12703 19.7017 44 -7 -1 -19 -11.0513 29.864 34 7 -1 19 25.973 21.3793 44 -7 -3 25 208.383 46.5193 44 -7 3 25 123.825 23.2473 38 7 -3 -25 264.779 59.5083 52 7 -3 -24 180.45 52.1702 52 -7 -3 24 146.952 54.6373 44 7 3 -24 3.91236 28.662 43 7 3 -24 184.845 59.5084 41 -7 3 24 133.745 40.3479 38 -7 -3 24 133.277 39.8775 38 -7 3 23 23.7642 33.5656 38 -7 -3 23 59.1058 57.1747 38 -7 -3 23 65.6893 79.1803 44 -7 3 23 77.6144 42.4895 55 7 -3 -23 -42.1318 21.6663 34 7 -3 -23 26.7847 42.0738 52 7 3 -23 71.5767 64.3933 41 -7 3 22 38.5484 44.0002 55 -7 -3 22 9.17341 73.8192 38 7 3 -22 34.9014 60.349 41 7 3 -22 111.791 76.4942 52 -7 3 22 23.5816 40.8184 38 -7 3 22 241.935 114.952 21 7 3 -22 -18.3092 77.0808 43 -7 -3 22 -20.8137 91.2544 31 7 -3 -22 54.9267 53.6414 52 7 -3 -22 36.4501 51.9984 34 7 -3 -21 239.539 92.0587 34 7 3 -21 499.443 114.493 41 -7 3 21 267.791 71.3417 55 7 -3 -21 371.483 97.4519 52 7 3 -21 457.916 115.173 43 -7 3 21 308.936 71.0626 38 -7 -3 21 627.937 145.802 38 7 3 -21 499.198 99.5343 37 -7 3 21 335.731 143.012 21 -7 -3 21 463.264 186.478 31 7 3 -21 439.266 117.698 52 -7 -3 21 563.203 183.905 32 7 3 -20 295.389 81.1881 43 -7 3 20 182.319 66.4584 55 7 3 -20 301.133 91.5278 47 7 -3 -20 198.612 77.3373 52 7 -3 -20 143.426 86.6453 34 -7 -3 20 187.432 316.101 23 -7 3 20 281.266 78.1076 38 7 3 -20 379.113 105.34 37 -7 3 20 371.685 128.559 21 7 -3 -20 239.132 64.884 35 7 3 -20 351.428 96.3698 41 -7 -3 20 275.371 130.486 38 7 3 -20 157.515 97.1103 52 -7 -3 20 336.534 167.267 31 7 -3 -19 594.244 95.511 35 7 3 -19 245.637 78.6236 47 -7 -3 19 282.972 172.358 31 7 3 -19 243.143 77.452 43 7 3 -19 157.321 86.2392 52 7 -3 -19 415.009 125.751 25 7 -3 -19 358.445 106.053 34 -7 3 19 384.992 88.6251 38 -7 -3 19 230.267 303.637 23 -7 -3 19 215.611 151.173 38 7 -3 -19 753.218 134.598 52 -7 3 19 383.659 179.829 21 -7 3 19 382.969 95.5238 55 7 3 -19 305.742 97.9237 37 -7 -3 18 1174.28 263.613 29 7 3 -18 1176.29 156.091 47 -7 3 18 911.072 146.198 55 -7 -3 18 1348.61 326.113 2 7 -3 -18 924.066 195.654 25 -7 3 18 1040.04 136.485 38 -7 -3 18 1322.71 486.284 23 7 3 -18 1342.95 169.988 37 -7 3 18 960.909 218.032 21 7 -3 -18 1093.66 126.11 35 7 -3 -18 922.101 164.068 34 7 3 -18 1301.99 208.737 52 7 -3 -18 1130.79 157.764 52 -7 -3 17 141.326 85.8376 2 7 3 -17 17.7878 41.954 47 -7 3 17 121.904 133.315 2 7 -3 -17 15.1194 78.6272 25 -7 3 17 40.8996 58.5623 38 -7 -3 17 -147.419 245.02 23 7 3 -17 78.1823 66.0727 37 -7 3 17 115.93 52.7154 36 7 3 -17 44.3683 70.2862 35 7 -3 -17 137.205 53.9492 35 7 -3 -17 139.571 82.5429 52 -7 -3 17 242.692 171.812 1 -7 3 17 147.256 82.0577 55 7 3 -17 -76.9014 96.9134 52 -7 -3 17 386.572 183.501 29 -7 3 16 26436.1 649.329 38 7 3 -16 27720.7 679.787 37 7 -3 -16 28844.2 618.105 35 7 -3 -16 26881.6 1068.22 25 7 -3 -16 27396 1035.04 4 -7 -3 16 30748.9 1697.44 23 -7 -3 16 34001.3 1079.57 29 -7 3 16 31739.4 1390.64 2 -7 3 16 28137.7 651.967 36 7 3 -16 30810.8 896.181 35 -7 -3 16 30308.2 1420.31 2 -7 3 16 27175.2 739.46 55 7 3 -16 26994 666.534 47 7 -3 -16 30186.1 712.325 28 7 3 -16 30092.6 833.476 52 7 -3 -16 30322.8 731.012 52 7 3 -15 469.037 106.007 52 -7 -3 15 441.835 160.564 29 -7 -3 15 364.844 191.424 14 7 -3 -15 275.823 79.1322 28 -7 3 15 324.728 80.2645 38 7 -3 -15 262.498 66.2408 35 -7 3 15 277.472 93.119 55 7 3 -15 403.719 173.691 25 -7 -3 15 330.516 153.592 2 -7 -3 15 329.294 188.248 23 -7 -3 15 450.898 266.51 22 7 3 -15 464.641 91.8141 37 7 -3 -15 214.572 92.3194 4 -7 3 15 311.538 74.2671 36 7 -3 -15 261.081 87.0959 52 7 3 -15 421.614 109.341 35 -7 3 15 505.915 208.102 2 7 3 -15 382.993 82.7532 47 -7 -3 14 2501.05 433.388 14 7 -3 -14 3080.86 201.836 28 7 -3 -14 2647.14 307.64 4 -7 -3 14 2512.23 260.065 29 -7 3 14 2850.42 201.055 38 7 3 -14 2296.08 177.755 37 -7 3 14 2978.57 408.511 2 -7 3 14 2573.48 226.143 55 -7 3 14 3141.99 202.612 36 7 3 -14 2307.37 242.543 35 7 -3 -14 2888.39 187.914 35 7 3 -14 2517.11 235.547 53 7 3 -14 2274.7 180.307 47 7 3 -14 2723.23 446.755 25 -7 -3 14 2506.76 479.448 22 -7 -3 14 2447.92 372.718 2 -7 -3 13 1806.1 322.999 14 7 -3 -13 1680.18 150.821 28 -7 -3 13 1989.16 356.443 16 7 -3 -13 1553.03 236.638 4 -7 -3 13 1996.76 305.651 2 7 3 -13 1736.57 332.044 25 7 -3 -13 1384.39 205.334 9 -7 -3 13 1916.74 393.497 22 -7 3 13 1734.83 316.046 27 -7 3 13 1699.6 297.332 2 7 -3 -12 2968.06 187.516 28 7 -3 -12 3352.69 377.599 18 -7 -3 12 3353 359.655 2 -7 -3 12 3375.55 440.279 14 7 3 -12 3667.6 452.876 25 7 -3 -12 2903.47 283.385 9 7 -3 -12 3042.04 331.987 4 -7 -3 12 3638.45 492.353 22 -7 3 12 3417.89 405.588 2 7 -3 -12 3469.52 402.799 7 7 3 -12 3172.03 304.49 6 -7 -3 12 3586.66 467.158 16 -7 3 12 3210.26 397.369 27 -7 -3 11 4216 492.48 16 -7 -3 11 5163.65 571.972 11 -7 -3 11 3856.97 361.084 2 7 3 -11 4503.59 465.372 25 7 -3 -11 3861.89 327.392 9 7 -3 -11 4267.81 406.877 18 7 -3 -11 4185.36 423.071 7 -7 3 11 4570.27 439.338 2 7 3 -11 3614.72 305.417 6 7 -3 -11 4077.74 395.552 26 -7 3 11 4079 431.296 27 -7 -3 11 3923.05 485.354 22 -7 -3 10 4489.05 519.644 16 -7 -3 10 4107.16 344.365 2 7 -3 -10 4127.92 380.32 26 7 3 -10 4772.06 445.686 25 -7 -3 10 3570.96 423.949 27 7 -3 -10 3885.87 399.616 7 -7 -3 10 4936.34 534.605 11 7 -3 -10 4032.9 378.754 18 7 3 -10 3805.72 309.707 6 -7 3 10 3752.62 401.059 27 -7 -3 9 1570.35 300.203 11 -7 3 9 1326.1 233.073 27 -7 3 9 1149.53 131.862 8 -7 -3 9 1288.03 271.939 27 -7 -3 9 1359.09 184.673 2 7 -3 -9 1214.25 202.53 26 7 3 -9 1521.52 227.527 25 -7 -3 9 1401.95 291.699 16 7 -3 -9 1263.13 220.36 7 7 -3 -9 1198.37 200.88 18 7 3 -9 1355.58 177.817 6 -7 -3 9 1322 199.9 17 7 3 -8 28171.2 804.279 6 7 3 -8 31872.2 941.703 25 -7 -3 8 32507 1272.2 11 -7 -3 8 29630.6 779.22 2 7 -3 -8 29744.1 954.634 26 -7 -3 8 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360.93 22 -8 4 12 1498.06 150.098 36 -8 4 12 1562.59 274.748 21 8 -4 -12 1525.68 301.138 7 8 -4 -12 1061.73 201.64 9 8 4 -12 1300.12 218.833 6 -8 -4 12 1293.62 208.967 2 8 4 -12 1540.05 190.68 53 -8 4 12 1160.7 139.072 51 -8 -4 12 1498.21 339.552 16 8 4 -11 2736.3 304.845 6 8 -4 -11 2902.36 375.059 18 -8 -4 11 3525.27 521.219 11 8 -4 -11 3008.87 367.841 26 8 -4 -11 2612.82 321.467 9 -8 4 11 2964.34 363.947 21 8 -4 -11 3084.12 398.599 7 -8 4 11 2739.25 392.951 27 -8 -4 11 3143.43 474.219 16 8 -4 -10 9297.42 655.24 18 -8 4 10 8675.76 665.729 27 -8 -4 10 10098.2 833.262 11 8 -4 -10 10177.5 653.413 26 8 4 -10 8543.91 542.907 6 -8 4 10 8260.19 565.772 21 -8 -4 10 7364.25 669.866 27 8 -4 -10 10008.1 707.697 7 -8 -4 10 9766.73 785.405 16 8 4 -9 20.6937 61.6285 6 8 -4 -9 -2.22501 66.5327 18 -8 -4 9 171.785 135.08 11 8 -4 -9 -19.9858 60.0583 26 -8 4 9 14.9556 78.7621 27 -8 -4 9 17.5599 90.4788 17 -8 4 9 36.5386 55.9609 21 8 -4 -9 -31.6882 86.6972 7 -8 4 8 6776.35 584.139 27 8 4 -8 9639.16 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255.166 13 -8 -4 -1 1211.23 128.172 30 8 -4 1 990.585 204.242 3 8 -4 2 5165.72 415.426 3 -8 -4 -2 4003.07 237.198 30 -8 -4 -2 3745.12 196.283 28 -8 -4 -2 3925.67 433.956 10 8 -4 2 4528.4 406.768 31 8 4 2 3510.61 453.225 8 8 -4 2 4190.3 524.497 13 -8 4 -2 3457.46 399.999 6 8 -4 3 1049.82 271.418 32 8 -4 3 719.28 272.246 13 -8 -4 -3 1024 231.395 10 8 4 3 871.146 120.521 38 8 4 3 647.371 192.324 8 8 -4 3 807.909 215.837 31 -8 -4 -3 1134.32 143.318 30 -8 4 -3 473.834 139.967 6 -8 -4 -4 349.169 126.443 10 8 -4 4 213.398 177.798 31 8 -4 4 306.224 169.046 32 -8 4 -4 191.897 65.4737 43 -8 4 -4 287.178 80.39 39 -8 4 -4 274.058 92.3251 37 8 4 4 262.885 79.0346 8 8 4 4 224.903 55.4067 38 -8 -4 -4 329.683 79.1183 30 8 -4 4 92.5797 113.211 13 8 4 4 277.972 69.4756 44 -8 4 -4 312.693 148.942 6 -8 4 -5 58.8842 47.8957 39 -8 4 -5 68.0368 96.6937 6 8 4 5 134.558 62.0721 44 -8 4 -5 136.031 88.9879 43 -8 -4 -5 25.5709 78.2955 10 8 -4 5 165.265 181.685 13 -8 -4 -5 8.10775 86.6755 5 8 4 5 51.5748 52.277 38 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26 -8 6 10 681.107 131.716 55 8 -6 -10 533.338 206.204 18 -8 -6 10 441.468 213.201 16 8 6 -10 576.757 108.108 37 -8 6 10 499.941 84.1373 36 8 -6 -10 642.497 221.207 4 8 -6 -10 718.768 213.674 9 8 -6 -10 379.501 160.97 7 8 6 -10 701.089 201.326 6 8 -6 -9 162.272 132.114 26 8 -6 -9 137.506 146.42 18 -8 6 9 40.1276 45.9725 39 8 6 -9 -44.392 60.6929 37 -8 6 9 42.4006 50.9585 36 8 -6 -9 -10.8509 98.9392 7 -8 6 9 -34.4822 60.9303 55 -8 -6 9 178.955 139.238 11 -8 6 9 56.3668 38.5185 51 -8 6 8 20.7645 96.7649 43 8 6 -8 138.923 58.3569 43 8 -6 -8 73.1688 128.973 7 -8 -6 8 267.165 153.778 11 8 -6 -8 184.04 128.49 26 8 6 -8 191.512 47.8018 39 -8 -6 8 241.031 222.92 10 8 6 -8 251.291 76.4011 37 -8 6 8 161.2 60.5362 36 -8 6 8 144.777 40.0477 51 -8 6 8 171.63 72.2804 55 8 -6 -8 184.703 124.785 18 -8 6 7 1280.5 143.295 51 8 6 -7 1205.11 127.472 43 -8 -6 7 1675.19 379.967 10 8 -6 -7 993.984 244.588 26 8 6 -7 1526.79 151.336 39 -8 6 7 1195.69 134.209 39 8 6 -7 1545.68 315.688 8 8 6 -7 1568.46 165.108 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28 10 2 -16 509.303 94.3216 47 -10 2 16 467.902 157.608 27 10 2 -16 585.619 207.879 25 -10 -2 16 679.93 210.483 2 -10 -2 16 513.73 234.727 22 -10 2 16 615.749 94.9146 36 10 2 -16 473 110.482 35 10 -2 -16 631.917 110.213 35 -10 2 16 601.402 118.65 38 -10 -2 16 408.269 96.9772 55 10 -2 -16 661.386 169.696 19 -10 2 16 654.033 124.768 55 -10 2 16 806.474 232.137 2 10 2 -16 590.113 113.499 53 10 -2 -16 644.25 117.55 52 10 2 -16 611.779 94.1208 37 -10 -2 15 136.892 103.31 14 -10 2 15 61.6308 59.8939 55 -10 -2 15 46.9052 76.96 29 10 -2 -15 74.3751 43.6527 28 -10 -2 15 68.2243 73.5943 2 -10 2 15 128.949 80.4729 27 10 -2 -15 87.8631 68.8174 19 10 2 -15 119.727 122.121 25 -10 -2 15 156.037 144.131 22 10 -2 -15 164.87 66.3112 4 10 2 -15 93.6199 38.7397 35 10 -2 -15 108.118 46.198 35 -10 2 15 156.094 126.752 2 10 2 -15 47.3463 38.2559 53 -10 2 14 5005.17 482.677 27 -10 -2 14 4701.44 430.601 27 -10 -2 14 5404.29 502.362 2 10 2 -14 5083.95 501.176 25 10 -2 -14 4868.38 387.979 4 -10 -2 14 5631.26 642.978 22 -10 2 14 5541.93 545.227 2 10 -2 -14 5321.41 516.328 7 10 -2 -14 5214.87 249.335 28 -10 -2 14 5344.31 540.914 14 -10 -2 13 2420.18 352.777 14 10 -2 -13 2730.08 171.471 28 -10 2 13 2701 337.679 27 -10 -2 13 2455.6 327.573 27 -10 -2 13 2593.16 331.423 2 10 2 -13 2408.1 325.172 25 -10 -2 13 2685.29 415.315 22 -10 2 13 2797.82 390.394 2 10 -2 -13 2917.33 365.871 7 10 2 -13 2561.52 347.899 19 -10 -2 13 2772.71 420.131 16 -10 -2 12 2452.79 372.953 16 -10 2 12 2125.59 311.349 2 -10 -2 12 2409.23 402.803 11 -10 2 12 1845.45 273.599 27 10 -2 -12 1975.01 293.3 26 -10 -2 12 2320.18 282.916 2 10 2 -12 2298.1 293.509 25 10 -2 -12 1991.19 217.98 9 -10 -2 12 2347.88 374.678 22 10 -2 -12 2145.97 323.437 7 10 2 -12 2318.01 310.306 19 10 -2 -12 2451.42 298.939 18 -10 -2 12 2135.31 315.734 27 10 2 -11 125.528 77.054 19 -10 2 11 119.078 114.82 2 -10 2 11 124.47 79.3927 27 -10 -2 11 59.8257 93.7168 27 -10 -2 11 135.991 143.559 11 10 -2 -11 69.5113 60.7224 26 10 2 -11 131.414 75.0684 25 -10 -2 11 165.255 83.3452 2 10 -2 -11 157.423 115.311 7 10 -2 -11 93.531 89.5946 18 -10 -2 11 158.03 124.019 16 10 -2 -10 124.266 100.67 18 10 2 -10 42.5675 52.1834 3 -10 -2 10 142.344 124.071 27 -10 -2 10 83.1198 130.971 11 10 -2 -10 111.587 81.6422 26 10 2 -10 101.168 79.9935 25 -10 -2 10 46.6599 68.4024 2 10 -2 -10 53.9157 87.0758 7 10 2 -10 55.8504 61.3774 19 -10 2 10 40.5161 74.638 27 -10 -2 10 50.5634 132.734 16 -10 -2 9 2185.82 310.452 17 -10 2 9 2372.09 278.453 27 -10 -2 9 1854.49 305.169 27 -10 -2 9 2462.79 351.924 11 10 -2 -9 2528.06 282.507 26 10 2 -9 2213.28 229.618 25 10 2 -9 2256.53 229.97 8 -10 -2 9 2318.64 240.069 2 10 -2 -9 2480.64 314.797 7 10 2 -9 2359.19 224.981 3 10 2 -9 1991.72 251.764 19 -10 -2 9 2067.91 319.14 16 -10 2 8 8139.77 507.824 27 10 -2 -8 8518.4 493.428 26 10 2 -8 9692.43 422.401 25 10 2 -8 9139.92 444.397 8 -10 -2 8 8495.68 619.547 27 -10 -2 8 9056.29 453.643 2 10 -2 -8 8426.07 484.515 20 10 -2 -8 8448.92 549.305 7 10 2 -8 9786.88 509.392 19 -10 -2 8 9394.45 640.356 17 10 2 -8 9419.7 422.107 3 -10 2 7 1916.74 158.349 6 10 -2 -7 1991.87 260.226 12 -10 2 7 1684.44 227.762 27 -10 -2 7 1639.23 159.236 5 10 -2 -7 1691.67 232.145 26 10 2 -7 1518.17 188.07 8 -10 -2 7 1378.97 254.014 27 10 2 -7 1536.43 116.023 7 10 -2 -7 1811.8 226.437 20 10 -2 -7 1902.04 256.017 3 10 2 -7 1655.57 175.183 3 10 2 -7 1795.1 206.093 19 -10 -2 7 1421.78 279.926 17 -10 2 6 2847.57 297.764 27 -10 -2 6 2137.62 207.139 5 10 2 -6 2406.58 209.489 3 10 -2 -6 2657.81 268.14 24 10 2 -6 2256.15 226.484 8 10 -2 -6 2523.38 268.872 20 10 2 -6 2168.5 143.027 7 10 -2 -6 2649.57 284.73 12 10 -2 -6 2323.58 287.001 3 10 2 -6 2550.03 219.255 19 -10 2 6 2349.97 199.033 6 -10 -2 6 2199.88 342.052 17 10 -2 -5 4250.29 348.963 12 -10 2 5 4125.83 349.93 27 -10 -2 5 4580.6 330.679 5 10 -2 -5 4527.01 377.608 3 10 2 -5 4544.77 328.754 8 -10 -2 5 3943.29 444.816 17 10 -2 -5 4144.04 356.081 20 10 2 -5 5148.92 279.198 19 10 -2 -5 4859.96 377.911 24 10 2 -5 5024.58 303.454 3 -10 2 5 4180 274.823 6 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10 -2 0 218.248 131.336 13 -10 -2 0 356.737 121.1 30 -10 2 0 344.119 114.324 6 -10 -2 0 306.554 132.839 5 10 -2 0 272.053 94.2741 3 10 -2 0 224.066 165.804 24 10 2 0 414.018 118.883 3 -10 -2 0 386.493 173.722 17 10 -2 0 517.661 134.901 32 10 -2 0 628.535 135.217 31 10 2 1 2034.27 284.561 3 10 -2 1 2087.74 333.999 13 -10 -2 -1 2329.76 355.209 5 -10 -2 -1 1872.9 204.849 30 10 -2 1 2123.91 399.98 24 -10 -2 -1 2302.23 374.315 17 -10 2 -1 2206.54 309.649 6 10 -2 1 2807.92 263.611 32 10 -2 1 2117.61 288.916 3 10 -2 1 2715.67 244.288 31 10 -2 2 27619.4 836.085 32 -10 -2 -2 20374.6 641.939 30 10 2 2 25946.5 1060.06 3 10 -2 2 21972.3 1054.09 13 -10 2 -2 22906.7 1117.28 6 -10 -2 -2 27405.5 1193.82 5 10 -2 2 23124.6 1237.99 24 -10 -2 -2 28758.3 1287.1 17 10 -2 2 30418.3 848.12 31 10 -2 2 22307.2 977.215 3 -10 -2 -3 8297.77 418.327 30 10 -2 3 6594.39 547.097 3 10 2 3 9593.77 670.983 3 10 -2 3 6694.24 601.164 13 -10 2 -3 7499.65 685.202 6 -10 -2 -3 10424.2 753.51 5 10 2 3 9195.12 499.417 2 10 -2 3 7551.38 738.486 24 10 -2 3 9026.56 503.477 31 10 -2 3 8639.36 487.899 32 -10 -2 -3 9980.59 772.406 17 10 2 4 7604.78 468.615 2 -10 -2 -4 7392.75 421.071 30 -10 -2 -4 7484.67 344.73 15 10 -2 4 6365.32 618.52 13 -10 -2 -4 8083.27 715.596 17 -10 -2 -4 7790.04 695.871 5 10 -2 4 8630.11 516.758 31 10 -2 4 6827.07 735.818 24 10 2 4 7382.2 629.267 3 10 -2 4 6408.95 564.109 3 -10 2 -4 6427.08 683.333 6 10 -2 4 7403.47 486.37 32 -10 -2 -5 5424.36 275.455 15 10 2 5 6324.87 295.879 48 10 -2 5 5834.41 563.315 3 -10 -2 -5 7198.26 414.616 30 10 -2 5 5322.57 564.591 13 10 2 5 7290.26 664.948 3 -10 -2 -5 6685.88 335.8 34 10 2 5 6038.01 276.573 44 -10 -2 -5 7506.95 685.809 5 10 -2 5 8008.45 500.39 31 10 -2 5 6046.36 703.069 24 -10 2 -5 5540.84 326.531 34 -10 2 -5 5905.65 696.276 6 -10 -2 -5 6455.48 623.862 17 10 -2 5 7295.41 475.421 32 10 2 6 301.189 70.1095 48 10 -2 6 299.168 139.107 13 10 2 6 319.483 76.0557 44 10 -2 6 319.116 82.9704 44 -10 -2 -6 361.686 99.3301 34 -10 -2 -6 149.513 119.547 5 -10 2 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181.432 32 10 -2 8 508.665 189.335 2 -10 2 -8 485.024 131.938 50 -10 2 -9 5931.29 381.358 50 -10 -2 -9 7478.19 374.491 34 10 2 9 7235.16 334.79 44 10 -2 9 6436.44 354.546 44 10 -2 9 6040.12 630.936 3 -10 -2 -9 7369.66 676.016 5 -10 2 -9 6416.86 422.684 34 10 -2 9 6355.71 673.646 24 10 2 9 7062.4 318.564 38 10 2 9 7431.7 323.69 48 10 -2 9 8325.53 495.038 32 10 -2 9 5828.26 629.223 2 -10 2 -9 5238.11 729.468 6 -10 -2 -9 7351.29 404.021 50 10 2 10 8069.86 332.409 48 10 -2 10 6562.44 424.893 48 -10 -2 -10 7954.48 383.323 34 -10 2 -10 5866.57 398.718 34 10 2 10 8597.15 356.549 44 10 -2 10 5592.91 321.841 44 10 -2 10 5068.87 559.934 24 10 2 10 8029.88 333.541 38 -10 -2 -10 7499.79 397.456 50 10 -2 11 6829.27 407.139 48 -10 -2 -11 7043.09 354.281 34 10 2 11 7356.45 333.019 44 10 -2 11 5827.44 322.155 44 -10 -2 -11 6640.68 347.733 50 10 2 11 7356.94 315.207 38 10 2 11 6820.54 301.548 48 -10 2 -11 6921.81 439.032 34 10 2 12 7930.13 336.817 44 10 -2 12 4566.9 269.061 44 -10 -2 -12 7265.63 359.974 34 -10 -2 -12 6621.42 339.51 50 10 2 12 8033.8 310.231 38 -10 2 -12 5098.79 371.989 34 10 2 12 7658.56 297.117 48 10 -2 12 5018.28 329.434 48 10 -2 13 5009.39 310.455 48 10 2 13 7663.9 311.697 44 10 -2 13 4589.12 246.946 44 -10 2 -13 4663.93 326.136 43 -10 -2 -13 5993.33 300.906 50 -10 2 -13 5609.53 364.409 34 10 2 13 6870.33 264.839 38 -10 -2 -13 6710.47 319.096 34 -10 2 -14 93.1167 59.4531 34 10 -2 14 231.942 65.5657 48 10 2 14 177.708 57.6435 44 10 -2 14 128.564 41.6461 44 -10 2 -14 -14.7009 88.8035 43 -10 -2 -14 86.6067 52.6208 34 -10 -2 -14 -8.9972 13.2742 50 -10 -2 -15 200.526 58.2075 34 10 -2 15 62.8731 27.9537 44 10 2 15 260.846 52.4567 44 10 -2 15 57.8492 35.4971 48 -10 2 -15 99.4891 48.5886 43 10 -2 16 114.026 36.0323 48 10 -2 16 106.906 28.6977 44 -10 2 -16 108.711 38.6577 43 -10 -2 -16 154.122 40.4678 34 10 2 16 168.032 35.8846 44 -10 -4 25 694.294 95.5579 44 -10 4 25 493.147 50.4552 38 -10 -4 25 749.551 79.2959 38 10 -4 -25 563.837 79.0958 52 -10 -4 24 135.171 75.0829 44 10 4 -24 3.59404 43.9198 41 -10 4 24 49.3645 25.7334 38 -10 -4 24 78.9458 56.7189 38 -10 4 24 33.214 30.5527 55 10 -4 -24 10.1314 37.345 52 10 4 -23 -47.7085 69.6563 41 -10 4 23 26.6922 29.2896 38 -10 -4 23 -42.4368 95.0326 38 -10 4 23 44.0487 38.611 55 10 -4 -23 -8.91936 48.4089 52 -10 -4 22 179.955 131.202 31 10 4 -22 167.315 72.9238 47 10 -4 -22 354.565 85.758 34 -10 4 22 72.2579 36.4395 38 -10 -4 22 60.5049 111.267 38 10 -4 -22 47.0089 47.4014 52 10 4 -22 101.503 78.409 37 10 4 -22 186.514 79.7273 41 -10 4 22 85.9189 53.0782 55 -10 -4 21 459.698 186.901 31 10 -4 -21 308.096 91.2124 34 10 4 -21 450.161 114.065 47 -10 4 21 405.102 91.646 55 10 4 -21 568.149 128.351 41 -10 4 21 314.969 70.6995 38 -10 -4 21 288.942 310.7 23 -10 -4 21 239.776 129.456 38 10 4 -21 512.609 120.657 37 -10 4 21 490.589 170.81 21 10 -4 -21 355.994 71.0265 35 10 -4 -21 452.259 110.194 52 10 4 -20 111.057 61.888 47 -10 4 20 16.7552 55.591 55 -10 -4 20 -21.6469 175.781 29 10 -4 -20 -94.0132 108.739 25 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319.094 9 10 -4 -14 2510.11 354.462 4 10 4 -14 1943.1 174.837 37 -10 -4 14 2797.74 497.551 22 -10 4 14 2550.81 200.199 36 10 -4 -14 2964.69 449.466 7 -10 4 14 2742.49 357.396 21 10 -4 -14 2977.82 224.634 35 -10 4 14 2495.01 407.618 27 10 -4 -14 2878.97 207.367 28 10 -4 -14 2953.24 423.411 18 -10 4 14 2642.72 216.482 51 10 4 -14 2333.99 250.2 53 -10 -4 14 2218.89 389.037 14 10 -4 -13 166.888 114.395 18 -10 4 13 95.8303 49.6813 51 -10 -4 13 91.7459 139.827 11 -10 4 13 163.809 135.02 27 10 -4 -13 225.487 134.7 26 10 -4 -13 316.46 128.821 9 10 4 -13 63.0868 48.9298 37 -10 -4 13 163.332 141.073 22 -10 4 13 175.231 76.5088 21 -10 4 13 122.912 76.6043 45 10 -4 -13 167.734 124.464 7 10 4 -13 99.8361 77.3335 53 -10 4 13 186.514 65.2093 55 -10 -4 13 323.037 209.597 16 -10 -4 12 -72.7748 130.417 27 -10 -4 12 116.528 147.353 11 10 -4 -12 37.5577 75.1218 26 10 4 -12 67.5074 44.902 37 10 4 -12 162.294 64.1987 53 -10 4 12 9.77322 78.5842 21 -10 4 12 -19.5821 44.6019 45 -10 4 12 -5.01413 47.7028 55 10 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378.674 12 -10 -6 1 2430.34 474.19 10 10 6 -1 2005.53 427.074 8 10 -6 -1 1427.51 311.343 24 10 6 -1 2524.3 194.71 42 -10 6 1 2563.66 240.121 39 -10 6 1 1380.03 281.073 6 -10 6 0 1363.7 159.936 49 -10 -6 0 1515.13 352.94 10 -10 -6 0 1874.63 210.827 30 -10 6 0 923.958 219.95 6 10 -6 0 1247.18 337.349 13 10 6 0 1784.97 156.795 42 -10 6 0 1573.37 193.41 43 -10 -6 0 1594.81 335.667 5 -10 6 0 1639.84 194.354 39 10 -6 0 1044.74 292.899 24 10 6 0 1335.23 353.414 8 10 6 0 1394.6 196.029 56 -10 6 -1 -38.7647 47.6501 49 -10 6 -1 -0.46922 57.3434 39 -10 6 -1 33.7522 116.802 6 -10 -6 -1 28.9575 63.3068 30 10 -6 1 -7.33396 112.572 13 10 6 1 12.2189 51.6501 42 -10 -6 -1 -155.746 180.857 10 -10 -6 -1 -29.9894 100.519 5 10 6 1 -94.6082 66.9688 44 10 -6 1 19.375 124.962 24 10 6 1 -95.175 184.009 8 -10 6 -1 195.375 93.1678 43 10 6 1 -46.2684 81.8084 56 -10 6 -2 143.686 66.6082 49 -10 6 -2 135.85 117.66 6 10 -6 2 125.756 141.167 13 10 6 2 95.4572 88.3225 56 -10 6 -2 244.878 102.018 39 10 6 2 144.534 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2 7 3304.02 358.313 27 12 -2 -7 3535.37 343.11 12 -12 -2 7 2952.92 255.936 5 12 -2 -7 3128.03 303.14 26 12 2 -7 2819.01 267.165 8 12 -2 -7 3180.67 314.722 20 -12 -2 7 3098.28 426.912 17 12 -2 -7 3470.3 356.882 3 12 2 -7 3000.69 266.413 3 -12 2 7 3146.07 233.254 6 12 2 -7 3257.57 270.124 19 -12 -2 7 2939.34 400.717 27 12 2 -6 921.709 150.199 3 -12 2 6 1117.37 222.002 27 -12 -2 6 1017.13 175.573 5 12 -2 -6 1188.7 205.249 12 -12 -2 6 1051.3 233.756 27 12 -2 -6 845.775 185.739 3 12 -2 -6 1077.57 177.538 24 12 2 -6 931.592 162.831 8 12 -2 -6 1020.97 188.767 20 12 2 -6 1139.04 151.807 19 -12 -2 6 1001.43 284.811 17 -12 2 6 911.723 137.281 6 -12 -2 5 14789.1 454.559 30 -12 2 5 15615.2 778.618 27 12 -2 -5 13947.8 705.805 3 12 -2 -5 14383.3 671.525 12 -12 -2 5 15212.2 676.903 5 12 -2 -5 16516.1 745.413 24 12 2 -5 14071.8 633.635 8 12 -2 -5 15431.9 722.643 20 -12 -2 5 15030.2 920.918 17 12 2 -5 16337.8 623.206 3 -12 2 5 13785.7 562.381 6 -12 -2 4 2691.16 437.219 17 12 -2 -4 2136.95 305.901 24 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-2 0 521.717 216.889 24 12 2 0 284.192 119.14 3 -12 -2 0 237.179 208.487 17 12 -2 0 804.572 131.398 32 -12 -2 -1 113.095 130.005 30 12 -2 1 26.2581 85.4252 13 -12 2 -1 161.239 109.715 6 -12 -2 -1 52.021 138.723 5 12 -2 1 64.6807 103.339 24 12 -2 1 145.814 91.3521 3 12 2 1 8.19176 77.5566 3 -12 -2 -1 101.173 149.754 17 12 -2 1 149.293 96.4196 32 12 -2 2 5504.38 526.174 3 -12 -2 -2 7796.28 748.677 17 12 2 2 6191.57 561.013 3 12 -2 2 5264.78 551.966 13 -12 -2 -2 7344.73 704.646 5 12 -2 2 5370.77 612.154 24 -12 -2 -2 7294.49 432.444 30 -12 2 -2 5682.9 645.498 6 12 -2 2 6425.33 386.207 32 12 -2 3 2384.2 353.559 3 12 2 3 2029.58 181.47 48 12 2 3 2175.42 166.107 44 12 -2 3 2120.64 347.427 13 12 2 3 2167.38 348.101 3 12 -2 3 2629.9 269.371 32 -12 -2 -3 2592.54 411.855 5 12 -2 3 2101.7 388.771 24 -12 2 -3 2068.5 196.383 34 -12 2 -3 2130.68 401.187 6 -12 -2 -3 2256.59 426.15 17 -12 2 -3 1819.98 199.685 50 -12 -2 -3 1916.88 238.226 50 12 2 4 2262.61 193.754 48 12 -2 4 2800.61 412.009 3 12 2 4 2350.74 377.189 3 12 -2 4 3247.66 308.039 32 12 2 4 2220.91 171.198 44 -12 -2 -4 2631.28 433.062 5 12 -2 4 2559.52 439.634 24 12 2 4 2015.55 157.897 38 -12 2 -4 2866.95 507.134 6 -12 2 -4 2359.29 231.304 34 -12 -2 -4 2666.65 420.495 17 -12 -2 -4 2470.24 212.81 34 -12 2 -4 2437.27 245.115 50 -12 -2 -4 2164.05 237.701 50 -12 -2 -5 924.207 169.412 50 12 2 5 992.767 144.22 48 12 -2 5 1111.74 265.397 3 -12 2 -5 873.93 144.077 34 -12 2 -5 645.866 254.887 6 12 2 5 1157.93 274.297 3 12 2 5 1095.52 141.246 44 -12 -2 -5 1417.46 340.967 5 12 2 5 921.849 120.814 38 12 -2 5 1137.52 288.416 24 -12 -2 -5 1348.63 161.134 34 12 -2 5 1531.13 205.465 32 -12 2 -5 909.435 155.334 50 -12 -2 -6 3.5059 78.5113 50 12 2 6 82.1858 56.6728 48 -12 2 -6 -82.8923 195.892 6 12 -2 6 -23.6045 52.1408 44 -12 -2 -6 -19.7494 131.96 5 12 -2 6 -77.038 122.862 24 12 2 6 -19.5973 34.745 38 12 -2 6 115.743 70.2811 3 12 2 6 -20.7438 86.1074 3 -12 2 -6 -50.1642 77.301 34 12 -2 6 70.5879 146.112 2 -12 -2 -6 -28.6506 67.997 34 12 2 6 80.9312 55.4427 44 -12 2 -6 13.4896 75.9523 50 -12 -2 -7 728.627 148.87 50 12 2 7 672.802 104.778 48 12 -2 7 458.997 130.346 48 -12 2 -7 409.532 232.702 6 -12 2 -7 489.197 132.034 34 12 2 7 591.313 108.748 44 12 -2 7 436.578 88.8333 44 -12 -2 -7 750.858 224.286 5 12 2 7 605.369 91.5059 38 12 -2 7 327.701 158.207 24 12 -2 7 283.96 141.174 3 12 2 7 782.837 247.378 3 12 -2 7 416.24 194.699 2 -12 -2 -7 853.81 138.057 34 -12 2 -7 197.358 90.652 50 -12 -2 -8 11149.6 463.621 34 12 2 8 11087.1 407.926 48 12 -2 8 11359.6 536.418 48 12 2 8 11187.9 413.61 44 12 -2 8 9282.5 389.329 44 12 -2 8 9866.47 802.179 24 12 2 8 11077.6 368.187 38 -12 2 -8 9961.85 515.961 50 -12 2 -8 11020.8 555.39 34 -12 -2 -8 10661.6 487.23 50 12 -2 8 10911.6 850.039 3 12 2 9 3933.87 243.987 48 12 -2 9 2531.31 257.515 48 12 2 9 3887.54 261.607 44 12 -2 9 2287.52 195.784 44 -12 -2 -9 4054.35 266.875 34 12 -2 9 2315.69 365.516 24 -12 -2 -9 4056.31 279.869 50 12 2 9 3620.75 202.605 38 -12 2 -9 2342.78 259.648 34 -12 2 -9 2558.75 258.689 50 12 -2 10 1560.24 190.232 48 12 -2 10 1247.96 133.038 44 12 2 10 1699.47 146.361 48 12 -2 10 944.464 211.753 24 -12 2 -10 1640.33 214.261 34 -12 -2 -10 1760.08 173.303 34 12 2 10 1889.93 164.843 44 -12 -2 -10 1484.69 169.228 50 12 -2 11 5776.93 332.067 48 12 2 11 7008.36 312.159 44 12 -2 11 4849.58 244.232 44 -12 2 -11 5145.97 349.75 43 -12 -2 -11 6078.86 312.282 50 -12 2 -11 6531.32 393.349 34 -12 -2 -11 6508.29 321.49 34 12 2 11 6105.85 260.141 48 12 -2 12 2745.29 208.399 48 -12 -2 -12 3609.51 225.797 50 12 2 12 4436.17 233.055 44 12 -2 12 2277.52 155.192 44 -12 2 -12 2482.53 215.136 43 -12 2 -12 2689.91 232.246 34 -12 -2 -12 3733.56 233.91 34 12 -2 13 1012.32 116.527 48 12 -2 13 840.339 83.7307 44 -12 2 -13 940.435 117.245 43 -12 2 -13 952.568 130.26 34 -12 -2 -13 1289.61 132.867 34 12 -2 14 694.351 77.2419 48 12 2 14 1430.98 109.311 44 12 -2 14 666.028 61.9623 44 -12 2 -14 750.851 91.7931 43 -12 -2 -14 1403.14 124.284 34 -12 2 -15 51.8125 29.7399 49 12 2 15 120.257 32.9758 44 12 -2 15 32.2285 18.4887 48 -12 -2 -15 124.181 41.7925 34 -12 -4 26 205.302 50.056 44 12 4 -26 346.881 69.2661 41 12 -4 -26 338.675 54.6279 52 -12 -4 25 -17.9874 73.9585 44 12 4 -25 38.2555 49.5704 41 -12 4 25 -9.26611 14.6866 38 -12 -4 25 105.372 56.6489 38 -12 4 25 26.288 23.3729 55 12 -4 -25 78.0842 41.0298 52 -12 4 24 522.211 89.217 55 12 4 -24 1205.2 158.712 41 -12 4 24 552.278 64.9798 38 -12 -4 24 1068.2 169.81 38 12 -4 -24 689.147 101.946 52 -12 -4 23 673.596 181.258 31 12 4 -23 728.767 123.015 47 -12 4 23 488.892 72.7076 38 -12 -4 23 720.855 185.959 38 12 4 -23 889.013 133.055 37 12 -4 -23 567.594 84.1959 35 -12 4 23 505.351 100.878 55 12 -4 -23 644.465 116.864 52 -12 -4 22 358.919 151.862 31 12 4 -22 13.9652 50.2813 47 12 4 -22 45.5122 66.439 41 -12 4 22 56.2428 43.6156 38 -12 -4 22 249.957 335.299 23 -12 -4 22 -1.99925 133.318 38 12 4 -22 61.4502 67.7849 37 -12 4 22 -220.084 153.439 21 12 -4 -22 23.781 31.0732 35 -12 4 22 31.4829 53.6518 55 12 -4 -22 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242.055 108.321 55 12 -4 -19 102.844 66.8819 52 12 -4 -18 1150.21 147.382 28 -12 -4 18 1109.98 245.204 29 12 4 -18 1041.08 152.395 47 -12 -4 18 1137.65 357.024 14 -12 4 18 1053.36 150.668 55 -12 4 18 1038.52 129.299 38 12 4 -18 1133.23 153.126 37 -12 -4 18 939.015 399.169 22 -12 4 18 1223.16 159.261 36 -12 4 18 865.757 210.719 21 12 -4 -18 1217.81 150.926 35 -12 -4 18 441.983 131.928 55 12 -4 -18 1105.74 158.743 52 -12 -4 17 17994.4 777.67 29 -12 -4 17 16418 1185.78 14 12 4 -17 16737.6 581.44 47 12 -4 -17 15829.2 517.458 28 12 -4 -17 12364.6 779.187 4 12 4 -17 15293.3 550.856 37 -12 -4 17 17105.6 1388.86 22 -12 4 17 15679.2 538.233 36 -12 4 17 14028.6 866.044 21 12 -4 -17 16767.2 555.016 35 -12 4 17 15010.2 581.606 55 -12 4 17 16450.9 558.176 51 -12 4 16 4783.46 328.055 55 12 4 -16 5646.96 330.746 47 -12 -4 16 6200.56 804.224 16 12 -4 -16 4649.61 273.429 28 -12 4 16 4384.57 555.088 27 -12 -4 16 4576.2 601.942 14 12 -4 -16 3773.41 444.249 4 12 4 -16 5135.29 302.341 37 -12 -4 16 5397.43 763.943 22 -12 4 16 4496.35 279.868 36 -12 4 16 4397.76 486.126 21 12 -4 -16 4932.13 298.48 35 12 4 -16 5971.81 429.336 53 -12 4 16 4483.88 297.74 51 -12 -4 15 2120.16 405.617 14 -12 4 15 2123.65 234.037 45 -12 4 15 2153.09 373.934 27 12 -4 -15 2109.76 326.352 4 12 4 -15 2110.45 195.095 37 -12 -4 15 2017.88 444.304 22 -12 4 15 2288.65 198.303 36 -12 4 15 2416.33 353.289 21 12 -4 -15 2212.88 407.917 7 12 4 -15 1706.02 206.487 35 12 -4 -15 2120.62 208.899 35 12 -4 -15 2033.75 180.475 28 12 -4 -15 2256.13 376.984 18 12 4 -15 2301.9 250.134 53 -12 4 15 2528.78 244.763 55 -12 4 15 2362.6 211.22 51 -12 -4 15 2345.92 492.451 16 -12 4 14 1283.17 174.272 45 -12 4 14 1238.33 283.731 27 -12 -4 14 1233.26 289.893 27 -12 -4 14 1330.07 378.116 11 12 -4 -14 1243.67 288.025 26 12 -4 -14 1254.33 270.687 18 12 -4 -14 1226.69 233.861 9 12 4 -14 1414.81 157.8 37 -12 -4 14 1848.47 406.944 22 12 -4 -14 1367.11 311.764 7 12 4 -14 1353.15 162.673 35 -12 4 14 1196.05 233.29 21 -12 4 14 1284 183.787 55 12 4 -14 1429.95 197.846 53 -12 4 14 1170.95 135.924 51 -12 -4 14 1713.21 426.92 16 -12 4 13 861.928 150.123 45 -12 -4 13 798.636 243.981 27 -12 -4 13 908.041 321.841 11 12 -4 -13 928.547 231.19 26 12 -4 -13 853.315 220.27 18 12 4 -13 941.195 127.456 37 12 -4 -13 1004.6 256.08 7 -12 4 13 1062.5 173.607 55 12 4 -13 982.892 168.072 53 -12 4 13 821.732 245.306 27 -12 4 13 969.871 124.767 51 -12 -4 13 1041.49 332.743 16 12 4 -12 31.6271 41.0646 46 -12 4 12 112.8 69.0631 45 12 -4 -12 -88.0154 127.262 3 12 -4 -12 -5.18259 90.9516 18 -12 -4 12 -0.65853 137.185 27 -12 -4 12 23.5772 128.334 11 12 -4 -12 37.6312 84.7162 26 -12 4 12 70.6115 134.524 27 12 4 -12 23.4186 51.3784 37 12 -4 -12 50.0249 112.933 7 12 4 -12 19.384 45.3548 53 -12 4 12 210.826 94.369 55 12 4 -12 -1.75648 46.0519 33 -12 4 12 64.3965 50.6742 51 -12 -4 12 -16.6276 149.827 16 12 -4 -11 5245.34 513.344 18 -12 4 11 6225.71 350.428 45 -12 4 11 5948.9 597.845 27 -12 -4 11 5607.17 683.992 27 -12 -4 11 7232.99 763.342 11 -12 4 11 5150.83 282.156 51 12 -4 -11 5897.5 545.415 26 12 4 -11 6241.27 309.461 37 12 4 -11 6977.92 344.378 54 12 -4 -11 6250.93 608.38 7 12 -4 -11 5852.36 596.138 3 12 4 -11 6793.64 373.237 33 -12 -4 11 7218.47 680.404 17 -12 -4 11 7174.17 738.645 16 -12 4 10 9423 417.797 45 -12 4 10 8780.21 728.979 27 -12 4 10 8198.01 332.353 51 -12 -4 10 8048.44 816.423 27 -12 -4 10 9466.86 848.104 11 12 -4 -10 8748.02 648.388 26 12 4 -10 8459.16 642.348 8 12 -4 -10 9054.87 711.688 7 -12 -4 10 8943.63 807.103 17 12 -4 -10 8979.03 736.184 3 12 -4 -9 2012.76 316.674 26 12 4 -9 1806.03 294.194 8 -12 -4 9 1612.95 375.594 27 12 -4 -9 2027.84 298.926 20 12 -4 -9 2064.99 345.548 7 12 -4 -9 2342.37 370.418 3 -12 4 9 1839.34 341.471 27 -12 -4 9 1765.63 382.901 17 -12 4 8 1045.32 267.954 27 12 -4 -8 1021.05 255.208 12 12 -4 -8 852.679 224.619 26 12 4 -8 836.667 233.702 8 12 -4 -8 1197.02 236.753 20 12 -4 -8 1141.01 258.969 7 12 -4 -8 1054.1 228.073 3 -12 -4 8 1010.12 308.662 17 -12 4 7 472.917 124.887 6 -12 4 7 750.148 234.444 27 12 -4 -7 766.06 213.14 12 12 -4 -7 595.421 173.465 3 12 -4 -7 464.333 141.302 24 12 4 -7 467.288 153.914 8 12 -4 -7 578.037 186.59 20 -12 -4 7 190.445 171.56 17 12 -4 -7 451.772 177.91 7 -12 4 6 587.676 149.643 6 -12 4 6 858.533 249.812 27 12 -4 -6 763.905 208.682 12 12 -4 -6 929.314 189.111 24 12 4 -6 899.565 217.164 8 -12 -4 6 848.133 132.412 30 12 -4 -6 697.228 199.715 20 12 -4 -6 730.156 189.047 3 -12 -4 6 965.435 302.389 17 -12 4 5 -25.3495 63.42 6 -12 4 5 117.534 121.445 27 -12 -4 5 105.079 68.5337 30 12 -4 -5 102.746 124.431 12 12 -4 -5 114.146 70.3039 3 -12 -4 5 217.914 126.32 5 12 -4 -5 225.322 112.675 24 12 4 -5 84.6176 113.421 8 12 -4 -5 154.376 109.419 20 -12 -4 5 24.2339 147.88 17 -12 4 4 1538.57 314.265 27 12 -4 -4 1612.6 298.413 12 -12 -4 4 1870.63 293.989 5 -12 -4 4 1538.88 346.807 10 -12 -4 4 1769.99 183.863 30 12 -4 -4 1782 323.114 24 12 4 -4 1988.77 337.436 8 -12 4 4 1273.48 228.192 6 12 -4 -4 1588.84 289.196 20 12 -4 -4 1475.77 255.432 3 -12 -4 4 2008.69 437.089 17 12 -4 -3 1258.04 271.785 12 -12 -4 3 1917.03 318.013 5 -12 -4 3 1707.57 348.899 10 -12 -4 3 1424.58 156.993 30 12 -4 -3 1491.99 303.161 24 12 4 -3 1749.33 312.601 8 12 -4 -3 1597.23 259.995 3 -12 -4 3 2024.21 463.766 17 -12 4 3 1205.84 229.251 6 -12 4 2 761.538 103.45 49 -12 4 2 858.915 209.416 6 12 -4 -2 1478.05 163.349 32 -12 -4 2 987.468 340.287 17 12 4 -2 752.846 76.7013 44 -12 -4 2 1099.39 315.278 10 -12 -4 2 1108.07 281.122 5 12 -4 -2 1194.2 293.543 24 12 4 -2 1229.31 284.812 8 12 -4 -2 1249.58 225.951 3 -12 -4 2 947.324 151.289 30 -12 4 2 763.612 122.708 50 12 4 -1 659.327 110.049 48 -12 -4 1 626.927 141.383 30 -12 4 1 358.271 157.168 6 12 -4 -1 468.762 197.017 13 -12 -4 1 677.709 276.358 10 -12 -4 1 961.115 349.098 17 -12 -4 1 904.26 248.811 5 12 -4 -1 388.63 129.817 3 12 -4 -1 324.92 207.442 24 12 4 -1 582.488 187.638 8 12 -4 -1 495.822 116.553 32 12 4 -1 543.162 91.4802 44 -12 4 1 329.622 91.093 49 -12 4 1 373.918 103.141 50 -12 4 0 152.659 72.4771 49 12 4 0 124.129 54.4569 48 -12 4 0 69.1326 93.5357 6 -12 -4 0 81.1563 93.4864 30 12 4 0 160.698 57.4211 44 12 -4 0 186.047 159.779 13 -12 -4 0 183.672 151.218 5 12 -4 0 266.639 212.065 24 12 -4 0 264.163 122.295 3 12 4 0 115.838 106.705 8 12 -4 0 212.373 107.613 32 -12 4 0 138.578 73.5103 50 -12 -4 0 173.51 196.572 17 -12 -4 -1 2868.73 306.221 30 12 4 1 3696.53 251.576 48 12 -4 1 5516.4 384.53 32 12 4 1 3561.68 235.784 44 -12 4 -1 3527.41 259.51 43 -12 -4 -1 4358.46 574.791 5 12 -4 1 4465.3 600.625 24 12 4 1 3759.69 495.73 8 12 -4 1 4646.69 457.812 3 12 -4 1 4315.61 534.176 13 -12 -4 -1 4264.55 642.162 17 -12 4 -1 3659.18 483.937 6 -12 4 -1 3358.3 280.689 49 -12 4 -1 3682.62 301.344 50 12 4 2 14.5756 48.9591 44 12 4 2 30.94 58.6385 48 -12 4 -2 54.2521 89.9094 6 12 -4 2 60.7943 126.217 13 -12 4 -2 179.036 101.119 43 -12 -4 -2 111.051 140.062 5 12 -4 2 88.0284 150.174 24 12 4 2 25.929 67.9783 8 -12 -4 -2 -29.1803 118.505 30 -12 -4 -2 25.064 143.502 17 12 -4 2 50.2642 107.018 32 -12 4 -2 -19.1867 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639.711 52 14 2 -19 19910.6 722.213 53 -14 -2 19 19840 773.879 55 -14 -2 18 701.551 187.4 29 -14 2 18 454.344 105.442 45 -14 2 18 371.491 91.3122 55 14 -2 -18 334.124 84.4416 52 -14 2 18 348.887 152.803 27 14 -2 -18 414.769 167.753 19 14 2 -18 573.902 218.747 25 -14 2 18 462.215 103.104 38 -14 -2 18 433.805 299.267 22 -14 -2 18 598.284 246.512 14 14 2 -18 544.468 97.8318 37 -14 2 18 469.563 95.408 36 14 2 -18 570.16 123.268 35 14 -2 -18 398.272 99.3613 35 -14 -2 18 670.794 226.338 2 -14 -2 18 515.388 143.115 55 14 2 -18 605.374 132.025 53 -14 2 18 500.716 97.7611 51 -14 -2 17 2425.97 288.016 29 -14 -2 17 2137.71 389.492 14 -14 2 17 2086.98 215.289 45 -14 2 17 1876.07 355.498 27 -14 -2 17 1723.95 302.873 27 14 2 -17 1753.53 338.291 25 -14 2 17 1818.4 175.655 51 14 2 -17 2023.33 175.87 37 -14 -2 17 2602.13 556.074 22 -14 -2 17 2109.99 357.385 2 14 -2 -17 2188.68 382.48 7 14 2 -17 1903.61 203.552 35 14 -2 -17 2044.69 197.691 35 14 -2 -17 1987.89 332.366 19 -14 2 17 1991.2 217.092 55 14 2 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381.574 190.425 26 -14 4 15 197.236 69.7641 55 -14 -4 15 458.553 268.474 22 14 4 -15 482.116 106.838 37 14 -4 -15 351.075 148.838 7 14 -4 -15 325.093 82.851 35 14 4 -15 367.801 114.212 53 -14 4 15 298.903 95.6636 45 -14 4 15 351.54 78.2745 51 -14 -4 15 246.972 198.373 16 14 -4 -15 401.437 153.58 18 -14 4 14 1048.35 292.906 27 14 4 -14 1059.21 132.534 46 -14 4 14 1244.08 183.028 45 -14 -4 14 1216.97 365.338 11 -14 -4 14 1032.03 298.241 27 14 -4 -14 1091.8 289.245 26 -14 4 14 1593.84 226.449 55 14 4 -14 1194.64 154.05 37 14 -4 -14 1253.65 325.374 3 14 -4 -14 1329.56 318.794 7 14 -4 -14 1239.2 263.408 18 14 4 -14 1206.52 179.193 53 -14 4 14 1318.12 156.627 51 -14 -4 14 1671.91 455.785 16 14 4 -13 152.33 80.0464 53 14 4 -13 184.877 67.8109 46 -14 4 13 44.1862 69.2265 45 -14 4 13 78.1801 132.803 27 14 -4 -13 157.809 141.462 3 -14 -4 13 235.816 165.551 27 -14 -4 13 368.694 248.553 11 14 -4 -13 20.2863 74.0546 26 14 4 -13 75.4007 67.2817 37 14 -4 -13 -13.0109 31.9398 53 14 -4 -13 74.7966 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165.448 66.5233 33 -14 -4 8 161.464 230.681 17 14 4 -8 193.983 73.056 54 14 4 -7 183.139 62.0474 48 -14 4 7 201.014 171.808 27 14 -4 -7 72.1814 71.7497 12 14 -4 -7 54.4927 84.2844 3 -14 4 7 71.3521 41.8186 39 14 -4 -7 191.068 111.142 24 14 4 -7 176.211 136.804 8 14 -4 -7 -10.9818 84.4446 20 14 -4 -7 43.0499 88.1608 7 -14 -4 7 54.9821 180.872 17 -14 4 6 -25.2868 49.5418 49 -14 -4 6 66.3288 87.2808 30 -14 4 6 42.8486 48.9564 6 14 4 -6 19.9797 48.8111 48 -14 4 6 -33.3778 86.6923 27 14 -4 -6 8.17925 89.5407 12 -14 4 6 16.7107 39.38 40 14 -4 -6 79.9023 72.8032 3 -14 4 6 13.3385 58.8357 39 14 -4 -6 87.5694 89.1802 24 14 4 -6 110.414 107.041 8 14 -4 -6 16.4903 78.2227 20 -14 -4 6 -32.8652 250.939 17 -14 4 5 1949.43 181.698 49 -14 -4 5 1423.14 201.902 30 14 4 -5 1544.67 190.414 48 -14 4 5 2053.72 376.981 27 14 4 -5 1347 141.044 44 14 -4 -5 2030.81 338.262 12 -14 -4 5 1830.29 304.567 5 -14 4 5 1737.6 207.245 40 -14 4 5 1495.66 266.37 6 -14 4 5 1505.01 146.753 39 14 -4 -5 2083.86 333.837 24 14 4 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162.069 59.3675 48 14 4 -2 196.763 73.0061 44 14 -4 -2 327.835 141.017 12 -14 4 2 206.09 75.9231 40 -14 -4 2 265.226 166.071 5 14 -4 -2 241.335 117.534 3 14 -4 -2 183.266 113.65 24 14 4 -2 -6.05667 120.462 8 -14 -4 2 84.741 170.316 17 -14 4 2 254.095 84.6487 50 -14 4 1 1895.25 219.554 49 14 4 -1 1764.83 187.46 48 -14 -4 1 1367.23 246.785 30 14 -4 -1 2837.13 379.331 3 -14 4 1 1947.16 234.673 40 -14 -4 1 1397.45 326.176 5 14 -4 -1 2204.6 424.393 24 14 4 -1 1694.53 351.299 8 14 4 -1 1534.31 153.008 44 -14 4 1 2041.68 366.846 6 -14 -4 1 1866.58 471.717 17 -14 4 1 2024.62 230.464 50 14 -4 0 2219.69 327.388 3 -14 -4 0 2643.46 334.905 30 14 4 0 2446.62 213.316 48 14 -4 0 1924.29 215.113 48 14 4 0 1889.23 185.975 44 -14 -4 0 2995.74 499.968 5 14 -4 0 2041.1 427.842 24 14 4 0 2229.11 392.7 8 -14 4 0 1736.69 186.278 49 -14 4 0 2025.89 394.58 6 -14 -4 0 2496.11 572.007 17 -14 4 0 2119.92 237.348 50 -14 -4 -1 214.853 156.523 30 -14 4 -1 132.967 89.668 50 14 4 1 268.996 87.6472 48 -14 4 -1 130.659 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621.37 210.314 24 -14 -4 -8 870.476 120.873 34 -14 -4 -8 847.6 138.975 50 -14 4 -9 217.287 111.247 49 14 -4 9 171.27 71.0996 48 -14 -4 -9 261.333 68.4042 34 14 4 9 482.389 83.9391 44 -14 4 -9 300.446 87.7948 43 -14 -4 -9 364.086 89.1813 50 -14 -4 -10 -45.556 50.7338 50 -14 4 -10 22.7646 54.4291 49 14 -4 10 6.18381 38.4859 48 14 4 10 53.8792 34.6464 44 -14 4 -10 -38.2405 56.4078 43 -14 -4 -10 -87.6207 49.5498 34 -14 4 -11 291.685 69.5421 49 -14 -4 -11 172.105 55.582 50 14 -4 11 154.897 49.3209 48 14 4 11 300.992 51.2484 44 -14 -4 -11 203.425 54.0856 34 -14 4 -11 234.358 50.4329 43 14 -4 11 170.216 41.6237 33 -14 4 -12 38.3475 33.5181 49 14 -4 12 26.577 24.8329 48 14 4 12 27.6254 19.8788 44 -14 -6 23 -17.6166 60.3361 38 14 6 -23 20.3498 41.7114 37 14 -6 -23 3.05431 25.6761 52 -14 6 22 34.1209 26.1812 42 -14 -6 22 26.209 87.5254 38 14 6 -22 22.8965 48.3523 37 14 -6 -22 43.5628 41.4067 52 14 6 -21 60.9948 52.156 47 -14 6 21 21.8054 25.2444 42 14 6 -21 25.8697 28.3915 41 14 6 -21 36.3615 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73.9227 33 -15 -5 8 -77.1648 206.539 17 -15 5 8 78.7216 38.1374 51 15 5 -7 283.597 82.8888 48 15 -5 -7 144.736 107.355 12 15 -5 -7 317.79 145.718 26 -15 5 7 257.64 81.3993 39 15 5 -7 292.566 191.759 8 15 -5 -7 265.689 136.921 20 15 -5 -7 107.488 104.676 7 15 5 -7 242.035 84.1479 33 15 5 -7 107.8 87.306 54 -15 -5 7 231.939 281.216 17 -15 -5 6 5315.1 377.875 30 15 5 -6 5124.05 359.809 48 15 -5 -6 6137.15 655.537 12 15 5 -6 4813.52 318.157 33 -15 5 6 5093.61 301.199 39 15 -5 -6 5087.01 504.643 24 15 5 -6 5077.98 621.038 8 15 -5 -6 5803.16 600.887 20 15 -5 -6 4947.1 615.948 7 15 5 -6 4173.69 262.324 56 -15 -5 6 4708.38 823.012 17 -15 -5 5 -130.993 151.314 30 15 5 -5 10.5851 68.9063 48 15 -5 -5 188.091 141.123 12 15 -5 -5 20.1418 86.3067 7 -15 5 5 -2.65188 68.3174 39 15 -5 -5 99.6038 99.2536 24 15 5 -5 87.6748 133.525 8 15 -5 -5 80.4718 121.831 20 -15 -5 5 12.1417 310.107 17 -15 5 4 1360.65 168.672 49 15 5 -4 2045.13 222.356 48 -15 -5 4 1484.47 225.421 30 15 -5 -4 1439.98 313.95 12 -15 5 4 1114.26 159.791 39 15 -5 -4 1565.09 297.923 24 15 5 -4 2168.06 441.003 8 15 -5 -4 1676.43 342.316 20 -15 -5 4 2227.12 526.85 17 -15 5 3 10843 487.772 49 -15 -5 3 9798.18 580.692 30 15 5 -3 12212.5 527.813 48 -15 5 3 9020.26 711.129 6 15 -5 -3 12196.7 876.019 12 -15 5 3 12480.6 522.487 39 15 -5 -3 12773 921.083 24 15 5 -3 11060.2 935.709 8 15 -5 -3 12253.5 909.559 20 -15 -5 3 10478.9 1192.73 17 15 5 -3 10765.5 449.311 56 -15 5 2 41.8115 52.8927 49 -15 -5 2 83.2426 132.391 30 15 5 -2 89.5342 73.6256 48 -15 5 2 47.2514 88.7074 6 15 5 -2 74.2371 72.3627 44 15 -5 -2 135.787 123.69 12 -15 -5 2 375.154 184.974 5 -15 5 2 24.5133 70.2465 39 15 -5 -2 18.2938 130.842 24 15 5 -2 -1.82363 180.167 8 15 -5 -2 35.7716 85.2467 20 15 5 -2 136.888 67.0006 56 -15 -5 2 -69.3951 305.64 17 -15 5 1 285.32 97.6461 49 -15 -5 1 437.566 185.979 30 15 5 -1 346.595 91.4807 48 -15 5 1 385.017 215.269 6 15 5 -1 351.097 90.4384 44 15 -5 -1 417.996 198.345 12 -15 -5 1 -190.022 224.169 5 -15 5 1 354.886 119.079 39 15 -5 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33.3524 38.372 35 16 2 -16 119.846 80.2079 19 -16 2 16 74.5275 92.7259 55 16 2 -16 128.28 48.5901 53 16 -2 -16 75.7939 46.7946 53 16 2 -16 137.825 60.231 33 -16 2 16 103.976 39.8945 51 16 2 -15 9.66619 54.5265 46 -16 2 15 23.7431 54.6254 45 -16 -2 15 -8.13986 59.8645 45 -16 2 15 -111.009 116.074 27 16 -2 -15 -75.7614 101.451 3 -16 -2 15 33.3311 165.036 27 16 2 -15 25.1503 68.5885 25 -16 -2 15 2.50328 181.289 22 16 2 -15 74.0593 62.7028 37 16 -2 -15 22.9605 37.1229 35 16 -2 -15 49.7004 90.5629 7 16 2 -15 -5.53809 80.6102 19 -16 2 15 -9.15634 93.4156 55 16 2 -15 5.28044 51.9773 53 16 -2 -15 -16.9738 33.9348 53 16 2 -15 -8.71939 49.2921 33 -16 2 15 51.8096 40.2949 51 -16 -2 15 -226.862 215.556 16 16 -2 -14 511.631 97.6502 53 16 2 -14 524.033 97.1461 46 -16 2 14 550.444 107.186 45 -16 -2 14 391.708 104.824 45 -16 2 14 501.095 187.857 27 16 -2 -14 595.574 226.503 3 -16 -2 14 350.686 180.248 27 16 -2 -14 498.252 164.65 26 16 2 -14 422 127.651 25 -16 -2 14 486.037 245.197 22 16 -2 -14 640.271 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3965.31 537.258 27 -16 -2 7 4262.34 419.087 5 16 -2 -7 3786.01 394.196 26 16 2 -7 3671.51 339.36 8 16 -2 -7 4133.83 417.642 20 -16 -2 7 4269.07 591.173 17 16 2 -7 4502.86 388.987 3 16 -2 -6 32.4331 81.1316 12 -16 2 6 173.859 116.181 27 -16 -2 6 56.8431 187.146 27 -16 -2 6 19.4688 80.9386 5 16 -2 -6 157.048 111.134 3 16 2 -6 58.8918 53.8363 3 16 2 -6 89.4853 83.6215 8 16 -2 -6 61.1524 76.1814 20 -16 -2 6 131.608 198.138 17 -16 2 5 11141.4 791.801 27 -16 -2 5 11029.9 945.397 27 -16 -2 5 11433.6 765.245 5 16 -2 -5 10920.6 729.967 24 16 2 -5 10764.3 655.932 8 16 -2 -5 10631.7 708.218 20 16 -2 -5 11560 679.695 12 16 -2 -5 10378 716.086 3 -16 -2 5 11471.1 1045.68 17 -16 2 5 9708.6 595.308 6 16 2 -5 11233.9 656.533 3 -16 -2 4 16705.2 1132.64 27 16 -2 -4 17646.9 852.309 12 -16 -2 4 17116 989.202 5 16 -2 -4 16594.2 954.155 24 16 2 -4 16078 844.63 8 16 -2 -4 17087.5 894.154 20 -16 -2 4 20119.6 1358.27 17 16 -2 -4 17047.8 924.554 3 -16 2 4 14545 800.269 6 16 2 -4 16131.1 817.814 3 -16 2 3 3243.19 271.024 49 16 2 -3 3386.7 384.079 3 16 2 -3 3355.43 233.749 48 -16 -2 3 2715.71 470.236 27 16 -2 -3 3273.11 368.305 12 -16 -2 3 3591.25 461.111 5 -16 -2 3 4373.9 649.126 17 16 -2 -3 3032.01 414.502 24 16 2 -3 3222.98 389.248 8 16 -2 -3 2839.31 370.444 20 16 -2 -3 3288.2 417.9 3 -16 2 3 2799.48 373.316 6 -16 2 3 2993.94 244.297 50 -16 -2 2 -2.8703 83.6943 50 -16 2 2 81.1958 56.2371 49 16 2 -2 39.7693 40.2306 48 16 -2 -2 155.339 68.0377 48 -16 2 2 83.9634 94.6505 6 16 2 -2 21.1028 34.9731 44 16 -2 -2 183.798 92.4005 12 -16 -2 2 75.2112 197.249 27 -16 -2 2 51.3766 109.045 5 -16 2 2 111.077 73.8571 40 16 -2 -2 186.822 154.403 24 16 -2 -2 136.432 89.6854 3 16 2 -2 114.281 97.0766 3 16 -2 -2 127.407 91.513 20 -16 2 2 77.5195 51.6342 34 -16 -2 2 -70.5922 170.148 17 -16 2 2 99.5323 64.3091 50 -16 2 1 7151.16 429.825 49 16 2 -1 6797.82 337.824 48 16 -2 -1 7457.36 376.121 48 16 2 -1 7599.1 624.577 3 -16 -2 1 7092.89 754.204 27 16 2 -1 6505.49 317.2 44 -16 -2 1 8122.1 785.208 5 -16 2 1 7125.27 405.99 40 -16 -2 1 8145.57 896.271 17 16 -2 -1 7758.26 712.382 24 -16 2 1 7160.58 704.548 6 16 -2 -1 7175 603.21 20 -16 2 1 6514.37 355.571 34 16 2 -1 6519.43 291.367 33 -16 2 1 7666.75 431.129 50 -16 -2 1 7515.29 465.683 50 16 -2 -1 8158.86 692.335 3 -16 -2 0 585.77 142.742 50 16 2 0 485.121 99.2396 48 16 -2 0 170.839 61.7241 48 -16 2 0 457.26 258.473 6 16 2 0 413.144 93.986 44 -16 -2 0 783.684 266.51 27 -16 -2 0 624.136 244.31 5 -16 2 0 291.133 75.6691 40 16 -2 0 266.062 159.683 24 16 -2 0 183.722 130.419 3 16 2 0 624.073 194.388 3 16 -2 0 258.516 77.6084 20 -16 2 0 295.54 93.8178 34 -16 -2 0 566.1 257.349 17 -16 2 0 297.248 117.083 50 -16 -2 -1 92.7483 91.5292 50 16 2 1 50.6488 49.8662 48 16 -2 1 35.3677 53.6883 48 -16 2 -1 21.6044 165.954 6 16 2 1 74.7853 59.4858 44 -16 -2 -1 205.514 145.156 5 -16 2 -1 14.9846 67.7324 34 16 -2 1 208.478 170.84 24 16 -2 1 126.771 111.667 3 16 2 1 37.5733 80.9527 3 16 -2 1 62.973 64.8032 20 -16 2 -1 28.9227 80.743 50 16 2 2 3463.91 250.63 48 16 -2 2 3643.72 295.809 48 16 -2 2 4651.54 568.606 3 16 2 2 3546.77 455.776 3 16 2 2 3336.97 237.135 44 -16 -2 -2 4290.04 588.406 5 -16 -2 -2 3313.8 312.366 40 -16 2 -2 3335.44 535.908 6 16 -2 2 3524.54 476.444 24 16 -2 2 3092.76 381.854 20 -16 2 -2 3635.96 302.962 34 -16 -2 -2 4134.69 270.477 34 -16 2 -2 3410.5 322.707 50 -16 -2 -2 3374.87 321.694 50 16 2 3 2580.22 219.902 48 16 -2 3 1753.66 210.694 48 16 -2 3 1695.95 338.656 3 -16 2 -3 1677.83 380.24 6 16 2 3 2246.14 385.539 3 16 2 3 2629.12 205.715 44 -16 -2 -3 2687.32 441.544 5 -16 -2 -3 2886.24 293.797 40 16 -2 3 1789.52 353.517 24 -16 2 -3 1972.21 227.972 34 -16 -2 -3 3579.43 260.079 34 -16 2 -3 1646.99 230.742 50 -16 -2 -3 3440.27 304.906 50 16 2 4 28055.2 730.43 48 16 -2 4 28209.1 786.378 48 16 -2 4 29213.4 1415.83 3 16 2 4 29956.9 689.593 44 -16 -2 -4 27975.3 806.613 40 16 -2 4 25970.1 1274.18 24 -16 2 -4 28446.9 888.187 34 -16 -2 -4 33768.2 809.244 34 -16 2 -4 26477 928.508 50 -16 -2 -4 32173.2 897.914 50 16 2 5 2437.26 207.675 48 16 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55.4172 19 18 -2 -11 24.9152 88.6237 7 18 2 -11 -28.0578 53.8629 54 18 -2 -11 -6.40675 54.4644 18 -18 -2 11 50.744 114.234 16 18 -2 -11 24.3061 44.7088 53 18 2 -11 -72.9823 66.9668 33 18 2 -10 176.19 62.811 48 18 2 -10 42.845 41.9686 46 -18 2 10 166.75 75.8657 45 -18 2 10 114.867 122.625 27 -18 -2 10 186.332 200.798 27 -18 -2 10 209.416 148.138 11 18 -2 -10 171.649 100.916 26 18 2 -10 156.065 50.0323 54 18 -2 -10 134.32 96.7468 3 -18 2 10 189.796 68.4318 40 -18 -2 10 219.992 72.3582 40 18 2 -10 200.209 97.3056 3 18 2 -10 152.588 64.85 19 18 -2 -10 110.556 84.0843 7 18 2 -10 167.057 50.5753 33 -18 -2 10 312.771 161.106 16 -18 -2 9 1003.97 263.139 16 18 2 -9 804.155 120.977 48 18 2 -9 887.481 112.836 46 -18 2 9 1243.36 317.048 27 18 -2 -9 991.325 124.556 33 -18 -2 9 1067.4 295.651 27 -18 -2 9 1014.97 257.564 11 18 -2 -9 941.268 209.066 26 -18 2 9 1032.28 150.974 40 -18 -2 9 1077.11 165.921 40 18 -2 -9 867.558 222.424 3 18 2 -9 848.168 133.089 33 18 2 -9 999.093 202.163 3 -18 -2 8 1067.21 265.856 16 18 2 -8 879.579 129.059 48 18 2 -8 935.831 115.63 46 -18 2 8 940.18 261.731 27 -18 -2 8 776.893 260.184 27 -18 -2 8 923.438 222.419 11 18 -2 -8 834.935 190.084 26 -18 2 8 880.459 146.219 40 -18 -2 8 1028.25 164.347 40 18 -2 -8 966.222 129.167 33 18 -2 -8 847.894 213.531 20 18 -2 -8 826.301 230.55 3 18 2 -8 1192.85 150.388 33 18 2 -8 1048.47 197.862 3 -18 2 8 781.503 128.842 50 -18 2 7 1954.89 197.583 49 18 2 -7 2123.37 191.684 48 18 2 -7 2284.98 179.752 46 -18 2 7 1980.63 364.695 27 -18 -2 7 2568.06 351.14 5 -18 -2 7 2211.95 429.442 27 18 -2 -7 1766.62 295.009 26 -18 2 7 1591.21 199.605 40 -18 -2 7 2205.38 242.628 40 18 -2 -7 1835.28 326.704 3 18 -2 -7 1808.64 302.219 20 18 2 -7 2149.48 204.025 33 18 2 -7 2388.71 319.061 3 -18 2 7 1725.78 192.746 50 18 -2 -7 1850.98 183.703 33 -18 2 6 4043.28 292.534 49 18 2 -6 3931.01 264.609 48 -18 2 6 3790.15 498.865 27 18 -2 -6 4182.98 412.323 12 -18 -2 6 4030.64 595.895 27 18 2 -6 3122.32 189.626 44 -18 -2 6 4487.92 492.333 5 18 -2 -6 3678 403.688 26 -18 2 6 3531.04 299.164 40 -18 -2 6 4037.47 340.893 40 18 2 -6 4037.02 396.779 8 18 -2 -6 3716.41 426.327 20 18 -2 -6 4154.14 476.629 3 18 -2 -6 4036.16 281.305 33 18 2 -6 4117.03 276.403 33 -18 2 6 3635.38 275.723 50 18 2 -6 4430.16 437.506 3 -18 -2 5 101.22 62.4674 50 -18 2 5 39.0633 54.2296 49 18 2 -5 1.53089 64.0554 48 18 -2 -5 58.7933 108.638 12 18 2 -5 60.0752 39.0648 44 -18 -2 5 58.2559 160.096 27 -18 -2 5 86.1913 109.487 5 -18 2 5 32.4341 53.5182 40 18 -2 -5 40.7816 85.752 3 18 2 -5 126.254 94.9029 3 18 2 -5 76.1084 70.0817 8 18 -2 -5 53.176 63.2825 20 18 2 -5 149.41 53.3468 33 18 -2 -5 40.3997 45.1641 33 -18 2 5 -32.9785 88.3489 50 -18 2 4 15964.8 624.809 49 18 2 -4 16855.8 908.47 3 18 2 -4 15851.3 550.287 48 18 -2 -4 15150.3 481.706 48 -18 -2 4 16514.5 1229.84 27 18 2 -4 13142 420.663 44 -18 -2 4 19060.9 1132.86 5 -18 2 4 16707.6 671.578 40 18 2 -4 16476.3 923.466 8 18 -2 -4 16271.3 897.41 20 18 2 -4 15696.1 522.485 33 18 -2 -4 18316.7 613.112 33 18 -2 -4 17185.6 986.88 3 -18 2 4 16335.4 625.217 50 -18 -2 4 16024.2 590.042 50 -18 2 3 1918.82 232.215 49 18 2 -3 2528.73 223.808 48 18 2 -3 2379.58 353.649 3 18 -2 -3 1660.72 168.536 48 -18 -2 3 3025.14 532.325 27 18 2 -3 1875.01 160.253 44 -18 -2 3 3402.93 488.672 5 -18 2 3 2173.99 241.858 40 -18 -2 3 3409.88 327.707 40 18 -2 -3 1949.38 360.066 24 18 2 -3 2364.62 340.873 8 18 -2 -3 1999.83 318.396 20 18 2 -3 2600.63 200.728 33 -18 2 3 2110.47 365.231 6 18 -2 -3 1601.9 308.55 3 -18 2 3 1887.9 222.04 50 -18 -2 3 2568.92 276.728 50 -18 -2 2 578.808 136.06 50 -18 2 2 257.679 62.983 49 18 2 -2 445.383 86.6534 48 18 -2 -2 329.579 93.7863 48 -18 2 2 481.433 217.526 6 18 2 -2 400.705 74.5039 44 -18 -2 2 445.19 250.821 27 -18 -2 2 630.53 250.782 5 -18 2 2 441.645 119.455 40 -18 -2 2 728.584 177.961 40 18 -2 -2 317.751 162.626 24 18 -2 -2 552.99 201.686 3 18 2 -2 586.15 164.445 3 18 2 -2 642.322 193.325 8 18 -2 -2 428.914 152.371 20 18 2 -2 554.304 87.2897 33 -18 2 2 282.021 80.6005 50 18 -2 -1 20070.6 1144.54 3 -18 2 1 17559.8 719.435 49 18 2 -1 17238.9 571.094 48 18 -2 -1 17224.5 596.309 48 18 2 -1 18173.9 1029.79 3 18 2 -1 16518.3 533.191 44 -18 -2 1 21531.8 1328.32 5 -18 2 1 17249.1 680.346 40 -18 -2 1 18223.6 790.26 40 18 -2 -1 16789.7 1052.01 24 18 2 -1 14933.7 1004.7 8 18 -2 -1 16617.6 886.547 20 -18 2 1 15671.9 1142.38 6 18 2 -1 15597.9 467.816 33 -18 2 1 18107.5 734.461 50 -18 -2 1 19113.6 709.269 50 -18 -2 0 78.777 79.2518 50 -18 2 0 52.237 75.3018 49 18 2 0 33.0977 53.6654 48 18 -2 0 73.6415 53.641 48 -18 2 0 145.322 127.992 6 18 2 0 55.8527 54.3229 44 -18 -2 0 -5.30545 160.448 5 -18 2 0 81.6286 74.9415 40 -18 -2 0 145.914 101.002 40 18 -2 0 20.5604 113.536 24 18 -2 0 1.10632 65.1814 3 18 2 0 238.602 131.833 3 -18 2 0 21.4089 71.2266 34 18 2 0 72.2313 30.989 33 -18 2 0 44.9954 85.6747 50 -18 2 -1 190.554 118.176 49 18 2 1 160.118 70.7411 48 18 -2 1 152.416 82.0618 48 -18 2 -1 157.506 186.729 6 18 2 1 89.4523 58.416 44 -18 -2 -1 406.408 192.276 5 -18 -2 -1 437.174 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46 -22 2 12 8308.21 504.972 45 -22 2 12 7970.99 854.036 27 -22 -2 12 6715.51 825.744 27 22 -2 -12 8147.23 635.106 26 -22 2 12 7170.7 442.37 40 -22 -2 12 6962.82 436.829 40 22 -2 -12 8184.94 732.311 7 22 2 -12 6848.82 375.489 54 22 -2 -12 7744.74 745.236 3 22 2 -12 7411.77 363.118 53 22 -2 -12 7399.65 378.158 53 22 2 -12 7475.41 426.722 33 22 -2 -12 7607.21 366.315 33 -22 -2 12 7344.13 776.329 16 22 2 -11 178.474 69.8654 48 22 2 -11 164.607 78.9621 46 -22 2 11 97.3204 81.3144 45 -22 2 11 267.157 209.687 27 -22 -2 11 303.258 250.34 27 22 -2 -11 170.593 103.279 26 -22 2 11 146.898 58.728 40 -22 -2 11 113.238 69.9942 40 22 -2 -11 129.029 115.729 3 22 -2 -11 39.8774 99.6905 7 22 2 -11 190.764 68.9878 54 22 2 -11 201.854 54.7641 53 22 -2 -11 113.374 56.955 53 22 2 -11 245.572 72.3547 33 22 -2 -11 125.366 65.2342 33 -22 -2 11 -261.071 286.412 16 -22 2 11 89.9514 56.7249 50 22 2 -10 4433.58 305.886 48 22 2 -10 4525.48 279.951 46 -22 2 10 5527.83 397.756 45 -22 2 10 5415.12 679.405 27 -22 -2 10 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2 -4 1320.04 166.796 48 22 -2 -4 1350.58 155.214 48 22 2 -4 1122.78 127.282 44 -22 2 4 1334.57 213.468 40 -22 -2 4 1087.36 204.251 40 22 2 -4 980.663 129.68 33 22 -2 -4 1415.69 185.442 33 -22 2 4 1541.8 229.334 50 -22 -2 4 1147.28 188.873 50 -22 -2 3 259.277 98.7456 50 -22 2 3 297.233 117.565 49 22 2 -3 264.754 77.5416 48 22 -2 -3 351.156 95.4418 48 22 2 -3 287.997 79.0301 44 -22 2 3 290.013 97.9925 40 -22 -2 3 226.904 109.138 40 22 2 -3 256.496 60.9192 33 22 -2 -3 374.885 107.917 33 -22 2 3 435.831 113.169 50 -22 2 2 3550.69 302.655 49 22 2 -2 3681.11 272.883 48 22 -2 -2 3295.5 246.506 48 22 2 -2 3274.87 220.045 44 -22 2 2 3241.45 299.038 40 -22 -2 2 3197.35 327.277 40 22 2 -2 3144.69 210.36 33 22 -2 -2 3157.4 271.855 33 -22 2 2 4199.57 368.166 50 -22 -2 2 3673.39 328.162 50 -22 2 1 3789.95 303.327 49 22 2 -1 3517.02 255.431 48 22 -2 -1 3462.33 247.33 48 22 2 -1 3633.68 230.301 44 -22 2 1 3099.9 268.727 40 -22 -2 1 3169.04 293.297 40 22 2 -1 3025.29 190.502 33 22 -2 -1 3333.59 278.123 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443.58 108.027 47 22 -4 -22 36.3099 58.6405 25 22 4 -22 372.675 85.1945 37 -22 4 22 319.76 85.2785 36 22 -4 -22 234.191 68.5104 35 -22 4 22 221.696 66.2011 55 -22 -4 22 340.357 127.934 55 22 -4 -22 245.539 57.7137 52 -22 -4 21 352.55 147.057 29 22 4 -21 506.384 117.824 47 -22 4 21 112.149 76.1351 27 -22 -4 21 809.116 383.034 22 22 4 -21 581.182 103.754 37 -22 4 21 419.557 104.097 36 22 -4 -21 253.326 76.0308 35 -22 4 21 365.268 99.2713 55 22 -4 -21 250.154 118.884 19 -22 -4 21 555.867 172.785 55 22 4 -21 544.815 138.022 53 22 -4 -21 200.39 59.302 52 -22 4 21 385.182 99.7761 51 -22 -4 20 949.948 192.545 29 -22 4 20 1043.82 182.224 45 -22 4 20 902.334 308.193 27 -22 -4 20 819.743 137.694 45 -22 -4 20 775.61 242.965 27 22 4 -20 1210.91 143.1 37 -22 -4 20 1077.22 444.199 22 22 -4 -20 1034.41 134.738 35 -22 4 20 1001.7 151.096 55 22 -4 -20 753.662 200.027 19 22 4 -20 1253.79 196.667 53 22 -4 -20 897.024 115.212 53 22 -4 -20 870.08 102.38 52 -22 4 20 1157.88 159.938 51 -22 -4 19 -44.272 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6 -2 52.8158 38.9465 54 22 -6 -2 6.08192 27.5202 33 -22 6 2 -4.14372 17.1004 51 -22 -6 2 137.477 42.9961 50 -22 -6 1 2.57559 45.1136 40 -22 6 1 -27.6317 44.6329 39 22 6 -1 36.2245 31.164 54 22 -6 -1 14.6109 21.5233 33 -22 -6 1 -67.3731 35.1046 50 -22 -6 0 11.2607 42.6366 40 -22 6 0 -51.5497 40.2688 39 22 6 0 -25.0971 29.6571 54 22 -6 0 -33.949 27.1026 53 22 -6 0 -15.5846 22.9375 33 22 8 -13 46.2141 28.3668 46 22 -8 -13 163.779 32.8315 35 22 8 -12 5.81762 31.3356 46 22 -8 -12 12.7196 17.1966 35 22 8 -11 -41.9828 34.9811 46 22 -8 -11 -5.04957 15.7431 35 22 8 -10 17.1756 32.9142 46 22 -8 -10 -8.20759 20.0055 35 22 8 -9 -6.07974 27.1224 46 22 8 -8 13.6618 27.7371 46 23 -1 -29 248.391 47.0959 35 -23 1 29 269.508 52.7412 55 23 1 -28 234.17 48.5726 47 23 1 -28 218.163 46.2824 35 23 -1 -28 215.077 50.2339 35 -23 1 28 162.615 50.1078 55 -23 -1 28 243.5 72.791 55 23 1 -27 927.32 103.699 47 23 1 -27 956.086 112.412 35 23 -1 -27 646.486 93.869 35 -23 1 27 736.328 121.332 55 -23 -1 27 1141.84 163.163 55 23 -1 -27 744.617 89.5779 53 23 1 -26 257.118 68.5331 47 23 1 -26 140.726 33.3489 35 23 -1 -26 181.925 56.1223 35 -23 1 26 346.844 108.796 55 -23 -1 26 321.726 124.175 55 23 1 -26 261.538 74.5787 53 23 -1 -26 326.589 75.4135 53 23 1 -25 1816.76 182.272 47 -23 1 25 1636 178.78 45 23 1 -25 1593.95 164.051 35 23 -1 -25 1416.85 150.635 35 -23 1 25 1630.05 201.059 55 -23 -1 25 1814.7 244.757 55 23 1 -25 1577.33 176.046 53 23 -1 -25 1318.85 144.632 53 23 1 -24 424.927 103.138 47 -23 1 24 258.545 77.8072 45 -23 -1 24 265.178 81.7291 45 -23 1 24 46.3063 102.204 27 23 1 -24 490.193 157.808 25 23 -1 -24 63.7976 79.9829 25 23 1 -24 297.002 81.4703 35 23 -1 -24 166.054 62.3434 35 23 -1 -24 286.861 138.679 19 -23 1 24 234.649 82.6538 55 -23 -1 24 512.563 168.305 55 23 1 -24 405.073 109.103 53 23 -1 -24 256.967 81.7416 53 -23 1 23 940.963 157.015 45 -23 -1 23 815.085 138.66 45 -23 1 23 1092.82 279.04 27 -23 -1 23 975.451 270.605 27 23 1 -23 802.943 198.882 25 23 -1 -23 651.438 179.786 25 -23 -1 23 1059.32 207.896 38 23 1 -23 861.261 128.959 35 23 -1 -23 891.971 124.741 35 23 -1 -23 831.925 218.061 19 -23 -1 23 993.443 190.42 55 23 -1 -23 801.23 127.252 53 23 1 -23 707.635 130.23 53 -23 1 23 968.203 180.73 55 -23 1 22 5530.17 381.889 45 -23 -1 22 5564.02 372.911 45 -23 1 22 5238.08 632.847 27 -23 -1 22 4589.88 585.764 27 23 1 -22 5037.73 516.506 25 23 -1 -22 4899.12 513.671 25 23 1 -22 5363.19 311.306 35 23 -1 -22 5408.32 314.271 35 23 1 -22 4985.17 584.032 19 23 -1 -22 4852.35 537.076 19 -23 1 22 5772.37 403.087 55 -23 -1 22 5357.23 423.698 55 23 1 -22 5200.24 360.497 53 23 -1 -22 5489.12 335.017 53 -23 1 21 1927.5 223.278 45 -23 -1 21 1969.2 232.711 45 -23 1 21 1789.75 377.987 27 -23 -1 21 1479.92 333.67 27 23 1 -21 1996.73 319.832 25 23 -1 -21 1841.38 312.069 25 23 1 -21 1898.56 184.774 35 23 -1 -21 1945.77 191.534 35 23 1 -21 1836.08 357.116 19 23 -1 -21 1823.22 332.732 19 -23 1 21 1974.44 254.903 55 -23 -1 21 1906.32 255.499 55 23 1 -21 1936.74 205.364 33 23 1 -21 1961.6 219.997 53 23 -1 -21 1775.78 190.565 53 -23 1 20 -9.45025 74.9791 45 -23 -1 20 9.80822 62.9906 45 -23 1 20 135.324 136.495 27 -23 -1 20 -38.9976 164.863 27 23 -1 -20 19.0017 88.4439 25 23 1 -20 -3.54263 45.076 35 23 -1 -20 -14.4553 35.1675 35 23 1 -20 -110.421 152.651 19 23 -1 -20 37.8898 63.5341 19 -23 1 20 -54.1273 122.7 55 -23 -1 20 -43.5651 124.3 55 23 1 -20 31.4683 53.6178 53 23 -1 -20 17.0954 51.9248 53 23 1 -20 15.8146 40.1137 33 -23 1 19 929.796 171.956 45 -23 -1 19 789.324 167.053 45 -23 1 19 1109.3 317.811 27 -23 -1 19 632.853 249.326 27 23 1 -19 856.793 118.561 35 23 -1 -19 1036.28 135.618 35 23 1 -19 870.291 239.077 19 23 -1 -19 816.159 231.177 19 -23 1 19 1022.97 207.233 55 -23 -1 19 826.146 183.474 55 23 1 -19 863.284 152.398 53 23 1 -19 859.165 144.215 33 23 -1 -19 955.378 146.08 53 -23 1 18 9253.95 517.002 45 -23 -1 18 9182.18 513.352 45 -23 1 18 8774.5 862.853 27 -23 -1 18 9499.2 906.572 27 -23 1 18 10605.6 514.307 40 23 -1 -18 10326.7 427.134 35 23 1 -18 10350 814.386 19 -23 1 18 11190.5 588.975 55 -23 -1 18 9164.84 531.615 55 23 1 -18 10521.8 502.054 53 23 1 -18 9826.03 471.176 33 23 -1 -18 9830.64 449.996 53 23 -1 -18 9628.98 405.655 33 -23 1 17 1749.17 223.914 45 -23 -1 17 1590.04 225.198 45 -23 1 17 1612.37 365.249 27 -23 -1 17 1493.67 394.967 27 -23 1 17 1920.03 217.711 40 23 -1 -17 1994.07 179.647 35 23 1 -17 1862.6 337.823 19 -23 1 17 2125.54 270.006 55 -23 -1 17 1627.73 237.978 55 23 -1 -17 1798.36 388.313 3 23 1 -17 1765.39 209.187 53 23 -1 -17 1842.91 193.877 53 23 1 -17 1469.95 190.881 33 23 -1 -17 1710.31 176.099 33 -23 1 16 21.609 66.9237 45 -23 -1 16 118.353 94.3273 45 -23 1 16 106.402 178.955 27 -23 -1 16 128.295 145.007 27 23 -1 -16 146.586 139.441 3 -23 1 16 73.0868 58.8623 40 -23 -1 16 -10.4039 63.0361 40 23 1 -16 9.75377 101.202 3 23 -1 -16 32.2597 42.4827 35 23 -1 -16 -0.1945 102.864 7 23 1 -16 84.2036 67.1979 19 -23 1 16 183.181 131.776 55 -23 -1 16 -49.0998 89.7267 55 23 1 -16 17.9761 46.0227 53 23 -1 -16 66.8326 50.8472 53 23 1 -16 81.8602 52.9372 33 23 -1 -16 32.6282 53.6312 33 -23 1 15 1433.07 201.486 45 -23 -1 15 1346.94 203.572 45 -23 1 15 1232.26 327.835 27 -23 -1 15 1236.58 332.608 27 -23 1 15 1516.19 198.75 40 -23 -1 15 1336.32 179.019 40 23 -1 -15 1266.28 260.544 7 23 -1 -15 1594.72 154.106 35 23 1 -15 1268.28 259.689 19 23 -1 -15 1689.47 366.142 3 23 1 -15 1292.1 279.394 3 23 1 -15 1319.07 171.31 53 23 -1 -15 1464.73 171.841 53 23 1 -15 1230.11 174.257 33 23 -1 -15 1381.34 156.821 33 -23 1 15 1291.66 143.865 51 -23 1 14 2300.08 261.941 45 -23 -1 14 2189.52 255.301 45 -23 1 14 1938.44 425.765 27 -23 -1 14 1949.93 419.42 27 -23 1 14 2333.4 246.03 40 -23 -1 14 1952.23 223.212 40 23 -1 -14 2256.83 368.645 7 23 -1 -14 2333.97 179.492 35 23 1 -14 2240.6 326.978 19 23 1 -14 2202.56 213.395 54 23 -1 -14 2737.66 463.08 3 23 1 -14 2302.14 218.871 53 23 -1 -14 2219.28 208.732 53 23 1 -14 2017.81 221.186 33 23 1 -14 2475.84 382.305 3 23 -1 -14 2145.24 194.772 33 23 1 -13 1879.56 178.091 48 -23 1 13 2171.1 259.165 45 -23 -1 13 2227.1 263.157 45 -23 -1 13 2024.03 435.393 27 -23 1 13 1657.2 405.017 27 -23 1 13 1860.08 225.472 40 -23 -1 13 1914.3 222.028 40 23 -1 -13 1769.27 324.563 7 23 1 -13 2194.55 304.696 19 23 1 -13 2000.77 204.757 54 23 -1 -13 1794.96 358.479 3 23 1 -13 2351.04 216.261 53 23 -1 -13 2053.99 198.414 53 23 1 -13 2195.11 223.433 33 23 -1 -13 1788.13 184.414 33 23 1 -13 2271.35 368.373 3 23 1 -12 189.036 83.7606 48 -23 1 12 255.289 117.949 45 -23 -1 12 226.869 122.448 45 -23 1 12 219.803 141.617 27 -23 -1 12 110.579 157.717 27 -23 1 12 186.312 91.6635 40 -23 -1 12 129.711 67.7525 40 23 -1 -12 -35.5079 131.011 3 23 1 -12 -73.7325 108.294 3 23 -1 -12 159.684 75.2944 7 23 1 -12 135.118 68.9027 54 23 1 -12 193.504 70.0697 53 23 -1 -12 271.837 77.1006 53 23 1 -12 128.034 60.6814 33 23 -1 -12 169.85 75.7305 33 23 1 -11 12169.4 466.928 48 23 1 -11 13427.5 480.37 46 -23 1 11 13156.4 623.478 45 -23 -1 11 12912.5 633.594 45 -23 1 11 12919.1 1063.56 27 -23 -1 11 12135.7 1062.3 27 -23 1 11 12499.9 586.316 40 -23 -1 11 12468.7 579.36 40 23 -1 -11 13345.6 908.419 7 23 1 -11 12568.8 495.821 54 23 1 -11 13674.1 476.069 53 23 -1 -11 13372.7 497.733 53 23 1 -11 13823.7 546.512 33 23 -1 -11 13164.3 519.937 33 23 -1 -11 13508.9 965.146 3 23 1 -11 14261.3 918.323 3 -23 1 11 13638.2 554.602 50 23 1 -10 25506.7 708.761 48 23 1 -10 28143.8 697.145 46 -23 1 10 28931.7 906.232 45 -23 -1 10 27091 901.66 45 -23 1 10 28396 1566.35 27 -23 -1 10 26431.4 1534.06 27 -23 1 10 27674.1 874.744 40 -23 -1 10 26536.4 868.761 40 23 -1 -10 28831.1 728.15 53 23 1 -10 27805.5 715.894 54 23 1 -10 27270.4 642.512 53 23 1 -10 27628 796.887 33 23 -1 -10 28964 789.461 33 23 -1 -10 30665.4 1424.48 3 23 1 -10 29699.6 1320.99 3 -23 1 10 30327.7 848.303 50 23 1 -9 5896.24 333.77 48 23 1 -9 6733.01 326.107 46 -23 1 9 6039.83 415.017 45 -23 -1 9 5163.24 398.503 45 -23 1 9 6017.11 682.14 27 -23 -1 9 4835.39 650.006 27 -23 1 9 6111.85 413.3 40 -23 -1 9 5352.35 395.399 40 23 1 -9 6152.24 344.243 54 23 1 -9 5290.19 264.053 53 23 -1 -9 6450.43 342.587 53 23 1 -9 5837.45 356.002 33 23 -1 -9 6673.25 376.768 33 23 -1 -9 7802.51 706.689 3 23 1 -9 6630.66 630.94 3 -23 1 9 7277.18 419.305 50 23 1 -8 171.236 78.0552 48 23 -1 -8 86.3343 41.9494 48 23 1 -8 154.916 59.7751 46 -23 1 8 -35.5628 97.8311 45 -23 -1 8 44.9586 98.7824 45 -23 1 8 210.531 149.904 27 -23 -1 8 -138.871 146.474 27 -23 1 8 88.5891 90.9935 40 -23 -1 8 178.368 112.978 40 23 -1 -8 95.4721 64.3029 3 23 1 -8 282.069 132.134 3 23 1 -8 173.86 72.5759 54 23 -1 -8 95.1303 45.7563 53 23 1 -8 83.0681 50.0375 33 23 -1 -8 160.217 65.5752 33 -23 1 8 163.351 94.6041 50 -23 -1 8 209.724 88.4361 50 23 1 -7 4867.98 315.254 48 23 -1 -7 4773.43 288.589 48 -23 -1 7 4496.17 364.169 45 -23 -1 7 4703.39 623.427 27 -23 1 7 4915.68 391.339 40 -23 -1 7 4311.62 373.835 40 23 -1 -7 4704.54 283.371 53 23 1 -7 4841.93 318.025 33 23 -1 -7 5193.85 333.596 33 23 -1 -7 5562.58 597.222 3 -23 1 7 5148.63 372.479 50 -23 -1 7 4852.28 354.649 50 23 1 -7 5215.48 550.779 3 23 1 -6 4801.32 533.058 3 23 1 -6 4736.11 309.453 48 23 -1 -6 4125.27 271.755 48 -23 -1 6 4506.17 341.086 45 23 -1 -6 4124.68 253.754 53 -23 1 6 4586.59 383.937 40 -23 -1 6 4453.84 390.054 40 23 1 -6 4601.59 303.583 33 23 -1 -6 4518.06 307.56 33 -23 1 6 4508.6 362.418 50 -23 -1 6 4853.11 365.855 50 23 -1 -6 4510.03 526.608 3 -23 1 5 2103.91 231.048 49 23 1 -5 1983.78 202.95 48 23 -1 -5 2085.76 198.107 48 -23 1 5 2251.42 266.662 40 -23 -1 5 1905.45 258.293 40 23 -1 -5 2053.52 171.303 53 23 1 -5 1897.51 193.31 33 23 -1 -5 2268.21 221.545 33 -23 1 5 2063.06 253.494 50 -23 -1 5 1826.09 238.182 50 -23 1 4 3155.61 272.809 49 23 1 -4 2903.22 246.565 48 23 -1 -4 2888.38 241.229 48 -23 1 4 2805.52 289.814 40 -23 -1 4 2950.34 301.103 40 23 1 -4 2825.33 223.708 33 23 -1 -4 2763.95 247.717 33 -23 1 4 3170.12 317.652 50 -23 -1 4 3103.55 306.619 50 -23 1 3 75.0291 63.2158 49 23 1 -3 173.507 81.8112 48 23 -1 -3 96.5968 73.9415 48 -23 1 3 117.751 86.7617 40 -23 -1 3 89.0968 75.7188 40 23 1 -3 73.9662 45.2351 33 23 -1 -3 40.0339 51.546 33 -23 1 3 96.5644 80.5027 50 -23 -1 3 174.656 110.714 50 -23 1 2 16.3397 46.9238 49 23 1 -2 -25.5115 66.3044 48 23 -1 -2 9.30882 50.1409 48 -23 1 2 26.097 58.5253 40 -23 -1 2 -19.2244 95.005 40 23 1 -2 -10.2896 36.2019 33 23 -1 -2 49.6273 48.9592 33 -23 1 2 11.6718 91.9815 50 -23 -1 2 51.861 78.0856 50 -23 1 1 2738.22 231.159 49 23 1 -1 2988.7 243.994 48 23 -1 -1 3027.01 243.846 48 -23 1 1 2408.93 218.005 40 -23 -1 1 2748.11 252.808 40 23 1 -1 2537.76 187.103 33 23 -1 -1 2637.61 224.012 33 -23 1 1 3760.53 323.372 50 -23 -1 1 3370.21 311.406 50 -23 1 0 391.754 85.2082 49 23 1 0 547.628 108.92 48 23 -1 0 485.599 92.2864 48 -23 -1 0 340.589 76.4062 40 23 1 0 412.003 68.4703 33 23 -1 0 384.301 82.2821 33 -23 1 0 494.411 118.039 50 -23 -1 0 568.988 120.874 50 -23 1 -1 1282.11 139.262 49 23 1 1 1513.39 156.787 48 23 -1 1 1422.01 160.043 48 -23 -1 -1 1128.79 128.607 40 23 -1 1 1245.85 134.215 33 -23 1 -1 1291.01 181.367 50 -23 -1 -1 1428.25 181.872 50 -23 1 -2 104.89 41.9716 49 23 1 2 70.665 50.6013 48 23 -1 2 56.7806 41.3451 48 23 -1 2 25.1516 29.3037 33 -23 1 -2 -4.03963 61.9919 50 -23 -1 -2 105.708 56.7797 50 23 1 3 1828.2 154.997 48 23 -1 3 1772.94 154.417 48 23 -1 3 1523.47 126.26 33 -23 1 -3 1842.29 172.307 50 -23 -1 -3 1686.2 163.255 50 23 1 4 75.6995 38.3267 48 23 -1 4 53.3315 36.5203 48 -23 1 -4 34.8317 40.238 50 -23 -1 -4 66.0964 50.7438 50 23 1 5 116.223 35.3891 48 23 -1 5 103.502 35.4948 48 -23 1 -5 31.0831 25.4381 50 -23 -1 -5 66.3868 32.0491 50 23 3 -28 242.574 51.5543 41 23 3 -27 206.213 54.3974 47 -23 -3 27 214.08 75.5747 38 23 -3 -27 142.145 42.7036 35 -23 3 27 69.1056 36.7064 55 -23 -3 27 263.643 72.3079 55 23 3 -26 807.509 111.223 47 -23 -3 26 751.804 148.935 38 23 -3 -26 684.182 89.556 35 -23 3 26 502.053 86.7944 55 -23 -3 26 876.028 141.159 55 23 3 -25 1803.66 173.988 47 -23 -3 25 1863.24 241.405 38 23 -3 -25 1341.5 133.233 35 -23 3 25 1185.54 141.583 55 -23 -3 25 1685.97 210.925 55 23 3 -24 3491.76 252.954 47 -23 -3 24 3137.1 328.298 38 -23 3 24 1815.74 149.599 36 23 -3 -24 2340.13 184.299 35 -23 3 24 2002.79 196.022 55 -23 -3 24 3130.42 293.165 55 23 3 -24 2983.7 274.596 53 23 3 -23 376.94 98.7341 47 -23 3 23 463.781 109.518 45 -23 3 23 350.577 193.777 27 23 -3 -23 353.317 119.069 25 -23 3 23 464.514 98.9772 36 23 -3 -23 446.915 85.4733 35 -23 3 23 458.542 109.558 55 -23 -3 23 322.731 130.973 55 23 3 -23 361.735 111.896 53 23 -3 -23 431.671 76.3114 53 -23 3 22 472.196 120.395 45 -23 -3 22 436.48 101.664 45 -23 3 22 184.085 122.121 27 23 -3 -22 405.115 147.77 25 -23 3 22 344.259 95.7331 36 23 -3 -22 309.883 77.2397 35 23 -3 -22 421.095 162.019 19 -23 3 22 388.749 99.6917 55 -23 -3 22 362.446 122.751 55 23 3 -22 456.389 117.177 53 23 -3 -22 382.34 85.834 53 -23 3 21 70.6432 81.8684 45 -23 -3 21 182.833 78.2126 45 -23 3 21 -19.7178 85.2175 27 -23 -3 21 303.832 190.476 27 23 3 -21 151.207 62.7878 37 23 -3 -21 67.3705 60.2882 35 -23 3 21 85.1326 67.378 55 23 -3 -21 150.964 110.183 19 -23 -3 21 84.7892 129.135 55 23 3 -21 210.39 87.779 53 23 -3 -21 43.1097 43.5033 53 -23 3 21 71.2204 44.0893 51 -23 3 20 196.661 100.386 45 -23 -3 20 287.554 111.933 45 -23 3 20 8.65173 101.219 27 -23 -3 20 235.662 184.752 27 -23 -3 20 54.2904 361.501 22 23 3 -20 246.721 68.4049 37 23 -3 -20 114.89 59.4549 35 -23 3 20 228.99 97.8388 55 -23 -3 20 328.389 144.962 55 23 3 -20 251.017 102.163 53 23 -3 -20 166.514 60.5418 53 -23 3 20 193.31 73.0673 51 -23 -3 19 1707.35 240.841 29 -23 3 19 1614.98 232.321 45 -23 3 19 1435.86 366.127 27 -23 -3 19 1549.38 226.749 45 -23 -3 19 1416.06 373.344 27 23 3 -19 1619.78 176.445 37 -23 -3 19 1982.19 468.223 22 23 -3 -19 1559.76 176.172 35 -23 3 19 2028.45 240.962 55 23 3 -19 1749.54 221.556 53 23 3 -19 1672.23 224.82 33 23 -3 -19 1630.38 177.663 53 -23 3 19 1585.94 180.553 51 -23 3 18 194.891 108.567 45 -23 -3 18 355.709 140.779 45 -23 3 18 127.537 129.26 27 -23 -3 18 19.5557 216.215 27 -23 -3 18 141.414 218.601 22 23 3 -18 247.243 76.8384 37 23 -3 -18 162.4 71.0488 35 23 3 -18 133.739 79.2254 53 23 -3 -18 248.588 82.2955 53 23 3 -18 67.7516 65.2711 33 -23 3 18 182.339 72.6704 51 -23 3 17 418.417 141.768 45 -23 -3 17 315.924 135.774 45 -23 3 17 284.195 194.602 27 -23 -3 17 311.152 231.32 27 -23 -3 17 189.901 229.514 22 23 3 -17 496.561 102.324 37 23 -3 -17 333.692 93.2758 35 23 3 -17 352.532 101.732 53 23 -3 -17 395.887 94.5589 53 23 3 -17 377.97 119.135 33 -23 3 17 301.464 90.09 51 23 3 -16 104.354 87.8064 46 -23 3 16 70.2376 83.774 45 -23 -3 16 127.373 117.259 45 -23 3 16 156.169 150.243 27 -23 -3 16 36.934 169.658 27 -23 -3 16 129.142 217.749 22 23 -3 -16 116.254 61.6687 35 23 3 -16 -11.7347 42.7736 53 23 -3 -16 57.4739 51.9742 53 23 3 -16 132.716 77.6181 33 -23 -3 16 275.537 254.713 16 -23 3 16 36.7245 46.587 51 23 3 -15 162.535 83.2022 46 -23 3 15 272.458 112.146 45 -23 -3 15 202.824 112.63 45 -23 3 15 154.457 130.262 27 -23 -3 15 128.707 196.171 27 23 -3 -15 181.275 108.393 26 -23 -3 15 463.094 266.584 22 23 -3 -15 302.949 85.8972 35 23 3 -15 195.563 81.1037 54 23 3 -15 129.62 60.9756 53 23 -3 -15 172.667 64.2886 53 23 3 -15 191.152 97.0834 33 -23 3 15 253.436 75.9913 51 -23 -3 15 -156.075 251.721 16 23 3 -14 421.538 97.5359 46 -23 3 14 513.205 149.642 45 -23 -3 14 408.884 156.891 45 -23 3 14 389.025 215.395 27 -23 -3 14 469.277 310.797 27 23 -3 -14 458.33 178.412 26 -23 3 14 378.059 120.45 40 -23 -3 14 358.727 109.222 40 -23 -3 14 55.2739 140.362 22 23 3 -14 339.695 113.564 54 23 3 -14 330.827 85.1857 53 23 -3 -14 452.675 99.3461 53 23 3 -14 403.179 121.238 33 -23 3 14 413.509 104.993 51 -23 -3 14 365.223 227.933 16 23 3 -13 -9.41726 55.9445 48 23 3 -13 64.7745 75.7222 46 -23 3 13 -19.8245 72.5937 45 -23 3 13 -61.5584 225.939 27 -23 -3 13 -56.5249 202 27 23 -3 -13 21.2439 78.1413 26 -23 3 13 -71.241 88.6541 40 -23 -3 13 -41.923 85.0481 40 -23 -3 13 -104.998 163.881 22 23 3 -13 18.034 54.3417 54 23 3 -13 -18.5703 44.964 53 23 -3 -13 11.4618 52.0093 53 23 3 -13 81.42 79.1413 33 23 -3 -13 -17.2272 42.8972 33 -23 -3 13 -175.713 165.042 16 23 3 -12 191.059 87.8712 48 23 3 -12 178.876 76.4034 46 -23 3 12 292.802 112.586 45 -23 3 12 84.4788 119.715 27 -23 -3 12 335.724 277.762 27 23 -3 -12 224.867 137.91 26 -23 3 12 126.566 81.4894 40 -23 -3 12 166.843 104.457 40 23 3 -12 103.207 57.505 54 23 -3 -12 157.999 71.4674 53 23 3 -12 142.92 73.8957 33 23 -3 -12 219.429 66.3111 33 -23 -3 12 18.0706 157.093 16 23 3 -11 574.122 105.578 48 23 3 -11 591.416 124.655 46 -23 3 11 581.195 149.533 45 -23 3 11 609.839 293.558 27 -23 -3 11 572.998 297.325 27 23 -3 -11 423.763 147.948 26 -23 3 11 492.442 129.528 40 -23 -3 11 607.194 163.045 40 -23 3 11 425.347 89.4227 39 23 3 -11 430.344 108.94 54 23 -3 -11 470.58 115.933 53 23 3 -11 639.066 132.755 33 23 -3 -11 400.192 92.6993 33 -23 -3 11 683.237 242.047 16 23 3 -10 3230.33 269.668 48 23 3 -10 3181.38 249.26 46 -23 3 10 2847 305.206 45 -23 -3 10 3144.38 616.001 27 23 -3 -10 3072.1 396.232 26 -23 3 10 2922.78 325.352 40 -23 -3 10 2847.39 318.783 40 23 3 -10 2791.61 265.045 54 23 3 -10 3451.08 295.828 33 23 -3 -10 2851.16 252.968 53 23 -3 -10 2846.09 239.242 33 23 3 -9 203.411 99.59 48 23 3 -9 223.75 83.8504 46 -23 -3 9 251.394 250.613 27 23 -3 -9 225.091 102.323 26 -23 3 9 340.367 125.938 40 -23 -3 9 53.562 93.9323 40 23 3 -9 200.653 90.4851 54 23 -3 -9 351.774 101.041 53 23 3 -9 244.623 82.1577 33 23 -3 -9 388.467 103.058 33 -23 3 9 328.958 118.744 50 23 3 -8 1644.74 187.239 48 23 3 -8 1479.82 175.076 46 -23 -3 8 1572.43 406.029 27 23 -3 -8 1217.33 252.568 26 -23 3 8 1401.3 237.139 40 -23 -3 8 1757.41 260.656 40 23 3 -8 1439 186.324 54 23 3 -8 1670.57 182.514 33 23 -3 -8 1307.08 175.778 33 -23 3 8 1246.57 211.63 50 23 3 -7 108.818 77.6551 48 23 3 -7 96.2223 66.9272 46 -23 -3 7 47.2451 151.207 27 -23 3 7 57.482 78.538 40 -23 -3 7 59.2616 89.685 40 23 3 -7 152.934 71.3796 33 23 -3 -7 117.264 71.0576 33 -23 3 7 98.6634 92.1819 50 -23 -3 7 114.112 73.2234 50 23 3 -6 -1.69798 50.4843 48 23 3 -6 11.0524 55.375 46 -23 -3 6 222.491 179.523 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103.893 53 30 -2 -17 546.675 82.1222 33 30 2 -17 360.819 98.3371 33 -30 2 17 582.546 96.0155 51 -30 2 16 2407.25 231.585 45 -30 -2 16 2150.19 241.215 45 -30 -2 16 2135.56 221.589 40 30 2 -16 2295.46 209.108 33 30 -2 -16 2551.74 200.582 53 30 -2 -16 2330.48 175.351 33 -30 2 16 2253.15 187.06 51 -30 2 15 -11.1452 49.434 45 -30 -2 15 78.9695 62.5719 45 -30 2 15 82.2837 65.6488 40 -30 -2 15 3.0429 62.5772 40 30 -2 -15 91.9576 48.5584 53 30 2 -15 77.0862 46.3087 33 30 -2 -15 -17.9982 43.3473 33 -30 2 15 31.9527 46.8212 51 -30 -2 14 1440.8 189.913 45 -30 2 14 1583.74 204.829 40 -30 -2 14 1753.72 204.678 40 30 -2 -14 1543.23 149.299 53 30 2 -14 1822.44 183.126 33 30 -2 -14 1588.04 151.858 33 -30 2 14 1526.79 154.423 51 -30 -2 13 6918.13 382.522 45 -30 2 13 8500.08 475.93 40 -30 -2 13 8466.52 442.73 40 30 -2 -13 8170.28 330.967 53 30 2 -13 8446.75 376.418 33 30 -2 -13 8337.83 349.225 33 -30 2 13 8197.12 357.66 51 30 2 -12 11685.1 404.252 48 -30 -2 12 9285.6 412.958 45 -30 2 12 11278.4 522.849 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34.7013 40 -30 2 7 24.5846 49.0956 39 30 2 -7 -22.7012 15.7072 33 30 -2 -7 9.39451 25.9145 33 30 2 -6 85.5698 34.4983 48 -30 -2 6 56.994 37.9346 40 -30 2 6 35.0301 35.1603 39 30 -2 -6 79.9336 31.1904 33 30 2 -5 226.649 45.2973 48 -30 -2 5 172.072 42.5977 40 -30 2 5 134.895 47.7036 39 30 -2 -5 161.956 35.4071 33 30 4 -23 30.2191 23.874 47 30 4 -22 1331.67 107.756 47 -30 4 22 885.847 83.9417 36 -30 -4 21 -6.51522 47.3011 45 -30 4 21 12.8036 33.4373 36 30 -4 -21 43.1129 20.6057 35 30 -4 -21 16.5697 16.7462 53 -30 -4 20 113.509 71.4002 45 30 4 -20 -22.8382 30.3814 37 30 -4 -20 101.18 31.7048 35 -30 -4 20 -23.7377 63.9934 55 30 -4 -20 45.7349 25.6731 53 -30 4 20 -59.5008 35.3936 51 -30 -4 19 390.039 102.742 45 30 4 -19 203.871 46.9928 37 -30 -4 19 277.761 80.5406 55 30 -4 -19 242.256 50.0521 53 -30 4 19 220.513 48.8336 51 -30 -4 18 29.6671 52.4651 45 30 4 -18 -43.0594 40.9335 37 30 -4 -18 -28.8503 13.5435 35 30 -4 -18 15.3733 28.1504 53 -30 4 18 31.217 30.6014 51 -30 -4 17 25.5573 57.7572 45 30 4 -17 15.0137 37.2041 37 -30 -4 17 -13.5916 16.7026 55 30 -4 -17 -8.8599 25.6002 53 -30 4 17 -16.5685 31.4855 51 -30 -4 16 24.569 53.5177 45 30 4 -16 35.8008 33.2964 37 30 4 -16 46.6209 38.8493 33 30 -4 -16 8.47859 26.9729 53 -30 4 16 49.2577 39.5359 51 -30 -4 15 244.802 86.6258 45 -30 -4 15 156.575 57.503 40 30 4 -15 214.229 53.4804 37 30 -4 -15 283.883 60.9746 53 30 4 -15 192.11 52.5015 33 -30 4 15 248.125 59.7823 51 -30 -4 14 176.556 62.6605 45 30 4 -14 158.475 46.5875 37 30 -4 -14 202.715 51.5281 53 30 4 -14 364.556 65.3342 33 -30 4 14 186.774 51.0785 51 -30 -4 13 152.95 69.3454 45 -30 -4 13 35.9522 52.6881 40 30 -4 -13 84.5453 32.6951 53 30 4 -13 15.5614 26.1379 33 -30 4 13 18.0763 31.8168 51 -30 -4 12 734.775 105.462 45 -30 -4 12 987.566 129.057 40 30 4 -12 796.947 84.9283 33 30 -4 -12 1226.63 107.929 53 30 -4 -12 998.188 77.9972 33 -30 4 12 1351.76 131.809 51 -30 -4 11 39.5561 44.4123 45 -30 -4 11 26.5541 49.4985 40 30 4 -11 25.5013 14.4581 33 30 -4 -11 -24.4581 24.8614 53 30 -4 -11 14.3019 18.2099 33 -30 4 11 -48.954 37.7172 51 -30 -4 10 107.474 51.7834 40 30 -4 -10 86.8401 29.6568 53 30 -4 -10 73.9419 27.0555 33 -30 4 10 40.9355 29.3039 51 -30 -4 9 654.852 92.652 40 30 -4 -9 479.671 53.7303 53 -30 4 9 470.527 68.7846 51 -30 -4 8 312.011 57.1769 40 -30 4 8 534.435 69.0263 51 31 1 -26 -31.5167 29.3372 53 31 1 -25 4543.37 177.135 47 -31 1 25 4422.97 242.649 45 -31 -1 25 4612.39 238.876 45 31 1 -25 4518.58 211.088 53 31 -1 -25 4109.99 192.47 53 31 1 -24 262.917 52.4643 47 -31 1 24 196.775 58.6097 45 -31 -1 24 294.099 78.8421 45 31 1 -24 241.832 57.5812 53 31 -1 -24 272.566 59.781 53 -31 1 23 336.775 83.2852 45 -31 -1 23 388.817 96.2647 45 31 1 -23 341.802 67.851 53 31 -1 -23 356.968 69.2879 53 -31 -1 22 22.9056 52.5981 45 31 1 -22 22.8468 28.626 53 31 -1 -22 46.9388 36.6519 53 -31 1 21 78.3919 58.0776 45 -31 -1 21 146.634 73.3955 45 31 1 -21 143.134 55.5546 53 31 -1 -21 116.333 48.4355 53 31 1 -21 95.1544 40.7253 33 -31 1 20 1220.16 163.533 45 -31 -1 20 1276.63 167.529 45 31 1 -20 1282.36 127.412 53 31 1 -20 1388.2 142.145 33 31 -1 -20 1201.34 132.247 53 31 -1 -20 1166.45 108.978 33 -31 1 19 2786.75 243.683 45 -31 -1 19 2534.22 234.638 45 -31 -1 19 2853.11 213.455 40 31 1 -19 2405.05 177.74 53 31 1 -19 2694.03 206.871 33 31 -1 -19 3023.06 205.576 53 31 -1 -19 2818.7 180.286 33 -31 1 18 2256.88 217.808 45 -31 -1 18 2235.31 231.093 45 -31 -1 18 2480.82 211.326 40 31 1 -18 2237.78 163.321 53 31 -1 -18 2357.54 179.526 53 31 1 -18 2467.33 201.665 33 31 -1 -18 2209.24 168.028 33 -31 1 17 842.313 140.148 45 -31 -1 17 910.864 143.193 45 -31 1 17 1071.89 149.517 40 -31 -1 17 1007.12 147.876 40 31 1 -17 1063.01 108.475 53 31 -1 -17 988.18 116.662 53 31 1 -17 1240 143.859 33 31 -1 -17 1029.08 118.802 33 -31 1 16 301.951 87.738 45 -31 -1 16 478.016 102.434 45 -31 1 16 443.916 103.467 40 -31 -1 16 473.318 109.953 40 31 1 -16 508.539 99.4736 33 31 -1 -16 301.245 66.1487 53 31 -1 -16 342.776 75.9375 33 -31 1 15 613.817 112.242 45 -31 -1 15 506.691 101.42 45 -31 1 15 698.541 130.339 40 -31 -1 15 593.032 121.318 40 31 -1 -15 567.332 87.6013 53 31 1 -15 600.278 101.846 33 31 -1 -15 507.428 85.5263 33 -31 -1 14 414.698 89.0957 45 -31 1 14 624.26 121.567 40 -31 -1 14 541.731 108.183 40 31 -1 -14 519.63 77.052 53 31 1 -14 543.299 100.393 33 31 -1 -14 572.289 97.2618 33 -31 1 14 675.278 93.3115 51 -31 -1 13 254.741 74.4346 45 -31 1 13 377.23 102.574 40 -31 -1 13 326.361 87.4434 40 31 -1 -13 356.669 62.4227 53 31 1 -13 318.987 72.0429 33 31 -1 -13 356.765 79.8638 33 -31 1 13 356.891 70.3998 51 -31 1 12 76.2118 47.9929 40 -31 -1 12 40.97 54.5904 40 31 -1 -12 39.0238 21.6043 53 31 1 -12 114.383 54.4599 33 31 -1 -12 128.116 51.9751 33 31 1 -11 40.3927 36.954 48 -31 1 11 -1.57282 56.0193 40 -31 -1 11 41.85 48.3733 40 31 1 -11 51.7641 37.575 33 31 -1 -11 13.7707 31.8118 33 31 1 -10 1127.79 105.094 48 -31 1 10 1030.67 143.191 40 -31 -1 10 1072.34 142.691 40 31 1 -10 1042.5 109.313 33 31 -1 -10 1048.37 113.222 33 31 1 -9 590.712 73.6258 48 -31 1 9 415.576 85.6279 40 -31 -1 9 359.991 78.208 40 31 1 -9 441.646 69.7196 33 31 -1 -9 454.285 73.8691 33 31 1 -8 19.4785 31.5098 48 -31 1 8 -29.8688 38.3964 40 -31 -1 8 75.821 52.3013 40 31 1 -8 17.7354 20.1671 33 31 -1 -8 8.34961 21.9071 33 31 1 -7 1356.09 96.905 48 -31 1 7 1238.16 112.39 40 -31 -1 7 1213.05 118.675 40 -31 1 7 919.712 91.6789 39 31 1 -7 1228.28 92.0333 33 31 -1 -7 1271.47 102.384 33 -31 1 6 -29.1648 31.8223 39 31 -1 -6 -4.63221 16.4244 33 31 3 -24 -0.5518 21.993 47 31 3 -23 988.928 93.3711 47 -31 -3 23 1235.21 133.759 45 -31 3 22 91.721 26.6885 36 31 -3 -22 161.178 40.2581 53 -31 3 21 370.569 80.1449 45 -31 -3 21 470.152 99.4009 45 31 -3 -21 519.219 71.3979 53 -31 3 20 285.748 75.9447 45 -31 -3 20 345.267 91.5914 45 31 -3 -20 296.695 60.4072 53 -31 3 19 452.047 93.8138 45 -31 -3 19 532.672 109.159 45 31 3 -19 563.126 68.9575 37 31 3 -19 533.593 92.7472 33 31 -3 -19 569.663 80.0234 53 -31 3 19 505.658 73.8608 51 -31 3 18 23.0085 35.5672 45 -31 -3 18 75.5073 62.2917 45 31 3 -18 32.8921 34.0385 37 31 -3 -18 66.6599 41.8878 53 31 3 -18 -66.3682 49.179 33 -31 3 18 -2.80029 37.9771 51 -31 3 17 13.1241 18.9729 45 -31 -3 17 28.4573 55.4564 45 31 3 -17 -8.6923 33.4328 37 31 -3 -17 -9.40136 29.6383 53 31 3 -17 -45.7544 43.7038 33 -31 3 17 49.8404 41.7763 51 -31 -3 16 46.2298 50.5753 45 -31 -3 16 14.4327 39.0739 40 31 3 -16 -16.7294 41.6876 37 31 -3 -16 19.6986 33.7492 53 31 3 -16 -51.7711 55.4038 33 -31 3 16 11.4491 33.9736 51 -31 -3 15 1122.14 146.92 45 -31 -3 15 1279.54 146.42 40 31 3 -15 1248.29 118.391 37 31 3 -15 1381.55 131.016 33 31 -3 -15 1124.25 110.149 53 31 -3 -15 989.887 86.8627 33 -31 3 15 1100.14 116.56 51 -31 -3 14 5248.66 301.329 45 -31 -3 14 5784.87 319.129 40 31 3 -14 5891.57 268.928 33 31 -3 -14 5700.13 244.556 53 31 -3 -14 4915.78 205.21 33 -31 3 14 6117.7 275.84 51 -31 -3 13 413.763 86.7558 45 -31 -3 13 291.932 80.8602 40 31 -3 -13 245.911 52.3979 53 31 3 -13 305.84 59.5948 33 31 -3 -13 202.34 46.6426 33 -31 3 13 301.677 64.0317 51 -31 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45 32 0 -19 -1.61437 28.1885 53 32 0 -19 -73.6513 46.3376 33 -32 0 18 452.099 100.148 45 -32 0 18 586.411 106.168 40 32 0 -18 491.26 78.2684 53 32 0 -18 456.649 78.8525 33 -32 0 17 -57.4669 62.438 45 -32 0 17 8.26233 44.5898 40 32 0 -17 88.5794 46.0431 53 32 0 -17 -9.50144 32.8292 33 -32 0 16 2119.9 188.206 45 -32 0 16 2457.79 215.922 40 32 0 -16 2292.69 147.252 53 32 0 -16 2409.06 183.323 33 -32 0 15 -42.6737 50.6946 45 -32 0 15 -3.54925 45.5515 40 32 0 -15 -23.4742 19.6464 53 32 0 -15 9.90045 31.4384 33 -32 0 14 271.429 81.3358 40 32 0 -14 203.523 54.5931 33 -32 0 13 -63.1007 53.4703 40 32 0 -13 -18.4239 38.4888 33 -32 0 12 270.043 72.2919 40 32 0 -12 332.028 66.4865 33 -32 0 11 -41.0384 48.0041 40 32 0 -11 7.65341 26.7542 33 -32 0 10 4583.92 259.191 40 32 0 -10 4604.78 216.644 33 -32 0 9 5.53479 29.4244 40 32 0 -9 21.4041 27.1061 33 -32 0 8 1828.65 130.737 40 32 0 -8 1948.29 115.01 33 32 2 -24 37.7228 24.2739 47 32 -2 -24 66.4984 29.1463 53 -32 2 23 2478.27 175.169 45 -32 -2 23 2094.96 170.882 45 32 2 -23 2125.02 130.237 53 32 -2 -23 2668.05 149.208 53 -32 2 22 5081.25 266.803 45 32 2 -22 5482.69 211.551 53 32 -2 -22 5248.84 223.136 53 -32 2 21 1527.87 151.515 45 -32 -2 21 1734.26 172.922 45 32 -2 -21 1471.33 121.971 53 -32 2 20 158.609 59.0813 45 -32 -2 20 223.694 81.2501 45 32 -2 -20 120.264 36.092 53 32 2 -20 156.924 52.7435 33 -32 2 19 162.89 57.2871 45 -32 -2 19 102.736 47.7244 45 32 -2 -19 75.5066 38.1777 53 32 2 -19 135.764 52.8899 33 -32 2 18 1439.16 144.934 45 -32 -2 18 1527.01 175.442 45 32 2 -18 1874.15 157.684 33 32 -2 -18 1393.78 125.164 53 -32 -2 17 660.377 116.469 45 -32 -2 17 763.967 109.169 40 32 2 -17 858.598 110.37 33 32 -2 -17 652.041 85.6341 53 32 -2 -17 612.855 74.3346 33 -32 -2 16 1462.63 163.079 45 -32 -2 16 1510.92 165.388 40 32 2 -16 1592.76 111.169 37 32 2 -16 1700.47 150.23 33 32 -2 -16 1423.05 126.877 53 32 -2 -16 1309.35 114.875 33 -32 2 16 1484.32 117.084 51 -32 -2 15 1485.17 158.621 45 -32 -2 15 1499.47 159.518 40 32 2 -15 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1072.21 122.181 45 33 1 -23 1073.5 90.3626 53 33 -1 -23 1028.72 90.7904 53 -33 1 22 105.266 48.7102 45 -33 -1 22 32.1637 36.869 45 33 1 -22 65.7809 28.932 53 33 -1 -22 25.7457 25.7945 53 -33 -1 21 767.939 107.551 45 -33 1 21 569.724 89.3187 45 33 1 -21 770.415 79.4031 53 33 1 -21 809.844 88.3674 33 33 -1 -21 756.392 84.3903 53 -33 1 20 9.2675 35.5869 45 -33 -1 20 59.2685 58.2518 45 33 -1 -20 -1.53767 25.9262 53 33 1 -20 40.0116 32.1572 33 -33 1 19 -5.84897 40.41 45 -33 -1 19 -14.175 46.0084 45 33 1 -19 18.3898 10.0859 53 33 -1 -19 60.996 29.275 53 33 1 -19 24.5985 32.5357 33 33 -1 -19 9.37385 19.5878 33 -33 1 18 -4.79455 39.3286 45 -33 -1 18 -10.157 42.7833 45 -33 -1 18 15.2139 30.9523 40 33 -1 -18 43.0722 30.3476 53 33 1 -18 25.4365 33.0403 33 33 -1 -18 -54.5344 34.4141 33 -33 -1 17 370.86 81.5493 45 -33 -1 17 261.736 69.489 40 33 -1 -17 337.647 56.3575 53 33 1 -17 286.344 57.335 33 33 -1 -17 324.779 55.1986 33 -33 -1 16 37.1184 45.8871 45 -33 -1 16 114.005 57.726 40 33 -1 -16 33.8928 23.1497 53 33 1 -16 67.3643 30.4744 33 33 -1 -16 96.116 41.7854 33 -33 -1 15 44.5667 37.07 40 33 -1 -15 -11.0016 14.1705 53 33 1 -15 22.3895 31.0718 33 33 -1 -15 12.846 26.0988 33 -33 -1 14 -10.6468 47.4485 40 33 1 -14 -6.83664 30.9904 33 33 -1 -14 73.0463 35.3014 33 -33 -1 13 134.945 49.1718 40 33 1 -13 105.863 35.7525 33 33 -1 -13 183.761 45.5444 33 33 1 -12 -23.006 22.2329 33 33 -1 -12 17.8685 23.4453 33 -33 -1 11 332.247 67.3655 40 33 -1 -11 377.957 54.9047 33 33 1 -11 252.673 44.935 33 -33 -1 10 138.167 37.6308 40 33 -1 -10 45.7878 22.402 33 -33 -3 20 -15.8077 29.9728 45 -33 -3 19 55.4771 40.9809 45 33 -3 -19 59.2336 25.4053 53 -33 -3 18 -87.9902 50.9195 45 33 -3 -18 21.0597 17.3469 53 -33 -3 17 287.767 60.8878 45 33 -3 -17 236.448 39.7365 53 33 3 -16 76.8251 29.7525 33 33 -3 -16 5.34887 16.6953 53 33 3 -15 63.1508 28.5033 33 -34 0 21 31.0139 32.7392 45 -34 0 20 228.929 55.2884 45 -34 0 19 29.9713 39.6833 45 34 0 -19 8.49111 20.6182 33 -34 0 18 155.242 43.5684 45 34 0 -18 114.457 34.161 33 34 0 -17 3.64046 19.7781 33 34 0 -16 20.959 22.6431 33 -34 0 15 -14.4154 34.7918 40 34 0 -15 7.15211 19.1438 33 -34 0 14 116.66 44.3089 40 34 0 -14 110.205 35.3488 33 -34 0 13 -17.6312 31.2739 40 34 0 -13 -3.42839 20.8459 33 34 2 -19 24.6502 20.6421 33 34 2 -18 187.139 42.7213 33 34 2 -17 82.2485 23.0329 33 34 2 -16 25.0837 24.7761 33 _database_code_depnum_ccdc_archive 'CCDC 951590' #==END data_L6H _refine_special_details ; Diffraction was only observed to \~45\% in 2\q, so this reduced amount of refelctions was used for refinement and calculation of statistics. Methyl groups were refined as rigid rotors. The NH hydrogen was located in the difference map and then restrained to an N-H distance of 0.91 \%A. There is a weak NH-\p interaction between the amine and the bond centroid of C24 and C25 of an adjacent molecule (see hbond table for details). ; loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N1 H1A 'C24-C25 bond centroid' 0.84(9) 2.68(9) 3.452(18) 153(8) 4_666 _vrf_THETM01_nhscha ; PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550 RESPONSE: Data was not observed past \~45\% in 2\q. ; _vrf_PLAT023_nhscha ; PROBLEM: Resolution (too) Low [sin(theta)/Lambda < 0.6].. 22.50 Deg. RESPONSE: Data was not observed past \~45\% in 2\q. ; _audit_creation_method 'enCIFer editing of SHELXL-97 created file' _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C33 H44 N2' _chemical_formula_sum 'C33 H44 N2' _chemical_formula_weight 468.70 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' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M 'P 21/n' _symmetry_space_group_name_Hall '-P 2yn' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' _cell_length_a 11.5654(6) _cell_length_b 16.5227(8) _cell_length_c 16.1572(9) _cell_angle_alpha 90.00 _cell_angle_beta 109.525(3) _cell_angle_gamma 90.00 _cell_volume 2910.0(3) _cell_formula_units_Z 4 _cell_measurement_temperature 90(2) _cell_measurement_reflns_used 3403 _cell_measurement_theta_min 2.238 _cell_measurement_theta_max 27.534 _exptl_crystal_description PLATE _exptl_crystal_colour COLOURLESS _exptl_crystal_size_max 0.17 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.04 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.070 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1024 _exptl_absorpt_coefficient_mu 0.061 _exptl_absorpt_correction_type MULTI-SCAN _exptl_absorpt_correction_T_min 0.7464 _exptl_absorpt_correction_T_max 0.8621 _exptl_absorpt_process_details 'SADABS 2007/2' _exptl_special_details ; ? ; _diffrn_ambient_temperature 90(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'normal-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART APEX CCD area detector' _diffrn_measurement_method '\w AND \f' _diffrn_detector_area_resol_mean 8.366 _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_decay_% 0 _diffrn_reflns_number 23610 _diffrn_reflns_av_R_equivalents 0.0970 _diffrn_reflns_av_sigmaI/netI 0.0708 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -17 _diffrn_reflns_limit_l_max 17 _diffrn_reflns_theta_min 2.24 _diffrn_reflns_theta_max 22.50 _reflns_number_total 3803 _reflns_number_gt 2815 _reflns_threshold_expression >2I\s(I) _computing_data_collection 'Bruker SMART version 5.625 (Bruker, 2001)' _computing_cell_refinement 'Bruker SAINT version 6.36A (Bruker, 2002)' _computing_data_reduction 'Bruker SAINT; SHELXTL (Sheldrick, 2008)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 2008)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 2008)' _computing_molecular_graphics ' ?' _computing_publication_material 'enCIFer(Allen et al.,2004);PLATON(Spek,2003)' _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^)+(0.0504P)^2^+5.2819P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens 'geom, methyls and NH from diffmap' _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 3803 _refine_ls_number_parameters 329 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.1165 _refine_ls_R_factor_gt 0.0877 _refine_ls_wR_factor_ref 0.1801 _refine_ls_wR_factor_gt 0.1695 _refine_ls_goodness_of_fit_ref 1.147 _refine_ls_restrained_S_all 1.147 _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 C1 C 0.3630(4) 0.2540(2) 0.9909(3) 0.0173(10) Uani 1 1 d . . . C2 C 0.4715(4) 0.2895(2) 0.9734(2) 0.0149(10) Uani 1 1 d . . . C3 C 0.5767(4) 0.2433(3) 0.9884(3) 0.0197(10) Uani 1 1 d . . . H3A H 0.5789 0.1899 1.0107 0.024 Uiso 1 1 calc R . . C4 C 0.6791(4) 0.2731(3) 0.9716(3) 0.0189(10) Uani 1 1 d . . . C5 C 0.6721(4) 0.3510(3) 0.9386(3) 0.0218(11) Uani 1 1 d . . . H5A H 0.7408 0.3724 0.9262 0.026 Uiso 1 1 calc R . . C6 C 0.5691(4) 0.3990(3) 0.9230(3) 0.0215(11) Uani 1 1 d . . . C7 C 0.4691(4) 0.3685(2) 0.9410(3) 0.0198(11) Uani 1 1 d . . . H7A H 0.3982 0.4011 0.9314 0.024 Uiso 1 1 calc R . . C8 C 0.7935(4) 0.2226(3) 0.9888(3) 0.0279(12) Uani 1 1 d . . . H8A H 0.8651 0.2540 1.0236 0.042 Uiso 1 1 calc R . . H8B H 0.8029 0.2073 0.9328 0.042 Uiso 1 1 calc R . . H8C H 0.7867 0.1736 1.0211 0.042 Uiso 1 1 calc R . . C9 C 0.5643(5) 0.4837(3) 0.8869(3) 0.0348(13) Uani 1 1 d . . . H9A H 0.5024 0.5153 0.9019 0.052 Uiso 1 1 calc R . . H9B H 0.5428 0.4813 0.8230 0.052 Uiso 1 1 calc R . . H9C H 0.6447 0.5095 0.9125 0.052 Uiso 1 1 calc R . . N1 N 0.3901(3) 0.2169(2) 1.0710(2) 0.0185(9) Uani 1 1 d . . . H1A H 0.467(4) 0.222(3) 1.109(3) 0.022 Uiso 1 1 d . . . C10 C 0.2979(4) 0.1854(3) 1.1037(3) 0.0206(11) Uani 1 1 d . . . C11 C 0.2578(4) 0.2334(3) 1.1597(3) 0.0231(11) Uani 1 1 d . . . C12 C 0.1745(5) 0.1996(3) 1.1950(3) 0.0353(13) Uani 1 1 d . . . H12A H 0.1485 0.2302 1.2355 0.042 Uiso 1 1 calc R . . C13 C 0.1289(5) 0.1227(3) 1.1725(4) 0.0452(15) Uani 1 1 d . . . H13A H 0.0706 0.1011 1.1963 0.054 Uiso 1 1 calc R . . C14 C 0.1676(5) 0.0774(3) 1.1157(3) 0.0383(14) Uani 1 1 d . . . H14A H 0.1362 0.0242 1.1012 0.046 Uiso 1 1 calc R . . C15 C 0.2515(4) 0.1072(3) 1.0789(3) 0.0304(12) Uani 1 1 d . . . C16 C 0.3047(4) 0.3185(3) 1.1840(3) 0.0253(11) Uani 1 1 d . . . H16A H 0.3333 0.3389 1.1359 0.030 Uiso 1 1 calc R . . C17 C 0.2065(5) 0.3772(3) 1.1916(3) 0.0377(13) Uani 1 1 d . . . H17A H 0.1352 0.3752 1.1376 0.057 Uiso 1 1 calc R . . H17B H 0.2399 0.4323 1.2003 0.057 Uiso 1 1 calc R . . H17C H 0.1815 0.3619 1.2417 0.057 Uiso 1 1 calc R . . C18 C 0.4146(5) 0.3197(3) 1.2682(3) 0.0418(14) Uani 1 1 d . . . H18A H 0.4811 0.2874 1.2601 0.063 Uiso 1 1 calc R . . H18B H 0.3911 0.2969 1.3162 0.063 Uiso 1 1 calc R . . H18C H 0.4424 0.3756 1.2823 0.063 Uiso 1 1 calc R . . C19 C 0.2918(5) 0.0556(3) 1.0159(3) 0.0296(12) Uani 1 1 d . . . H19A H 0.3431 0.0907 0.9915 0.036 Uiso 1 1 calc R . . C20 C 0.1834(5) 0.0274(3) 0.9392(3) 0.0433(14) Uani 1 1 d . . . H20A H 0.1349 0.0743 0.9102 0.065 Uiso 1 1 calc R . . H20B H 0.1322 -0.0087 0.9605 0.065 Uiso 1 1 calc R . . H20C H 0.2127 -0.0018 0.8973 0.065 Uiso 1 1 calc R . . C21 C 0.3717(4) -0.0146(3) 1.0623(3) 0.0334(13) Uani 1 1 d . . . H21A H 0.3989 -0.0452 1.0202 0.050 Uiso 1 1 calc R . . H21B H 0.3245 -0.0502 1.0876 0.050 Uiso 1 1 calc R . . H21C H 0.4435 0.0061 1.1093 0.050 Uiso 1 1 calc R . . N2 N 0.2509(3) 0.25440(19) 0.9380(2) 0.0171(8) Uani 1 1 d . . . C22 C 0.2211(4) 0.2927(3) 0.8554(3) 0.0167(10) Uani 1 1 d . . . C23 C 0.2488(4) 0.2588(2) 0.7846(3) 0.0172(10) Uani 1 1 d . . . C24 C 0.2135(4) 0.3014(3) 0.7055(3) 0.0226(11) Uani 1 1 d . . . H24A H 0.2334 0.2801 0.6573 0.027 Uiso 1 1 calc R . . C25 C 0.1508(4) 0.3737(3) 0.6953(3) 0.0232(11) Uani 1 1 d . . . H25A H 0.1292 0.4020 0.6410 0.028 Uiso 1 1 calc R . . C26 C 0.1197(4) 0.4045(3) 0.7637(3) 0.0222(11) Uani 1 1 d . . . H26A H 0.0742 0.4535 0.7558 0.027 Uiso 1 1 calc R . . C27 C 0.1535(4) 0.3653(2) 0.8447(3) 0.0186(10) Uani 1 1 d . . . C28 C 0.3105(4) 0.1773(3) 0.7897(3) 0.0214(11) Uani 1 1 d . . . H28A H 0.3343 0.1577 0.8517 0.026 Uiso 1 1 calc R . . C29 C 0.4269(4) 0.1824(3) 0.7649(3) 0.0287(12) Uani 1 1 d . . . H29A H 0.4803 0.2251 0.7995 0.043 Uiso 1 1 calc R . . H29B H 0.4047 0.1949 0.7023 0.043 Uiso 1 1 calc R . . H29C H 0.4701 0.1304 0.7772 0.043 Uiso 1 1 calc R . . C30 C 0.2209(4) 0.1160(3) 0.7312(3) 0.0307(12) Uani 1 1 d . . . H30A H 0.2607 0.0630 0.7370 0.046 Uiso 1 1 calc R . . H30B H 0.1965 0.1338 0.6699 0.046 Uiso 1 1 calc R . . H30C H 0.1482 0.1120 0.7491 0.046 Uiso 1 1 calc R . . C31 C 0.1214(4) 0.4004(3) 0.9214(3) 0.0262(11) Uani 1 1 d . . . H31A H 0.1929 0.3887 0.9754 0.031 Uiso 1 1 calc R . . C32 C 0.1032(5) 0.4911(3) 0.9188(3) 0.0390(14) Uani 1 1 d . . . H32A H 0.0962 0.5094 0.9746 0.059 Uiso 1 1 calc R . . H32B H 0.0280 0.5051 0.8707 0.059 Uiso 1 1 calc R . . H32C H 0.1735 0.5177 0.9093 0.059 Uiso 1 1 calc R . . C33 C 0.0134(5) 0.3547(3) 0.9315(4) 0.0411(14) Uani 1 1 d . . . H33A H -0.0015 0.3732 0.9847 0.062 Uiso 1 1 calc R . . H33B H 0.0315 0.2966 0.9361 0.062 Uiso 1 1 calc R . . H33C H -0.0597 0.3648 0.8802 0.062 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 C1 0.025(3) 0.009(2) 0.016(2) -0.0049(19) 0.005(2) -0.0015(19) C2 0.021(3) 0.013(2) 0.008(2) -0.0029(18) 0.0015(19) 0.0006(19) C3 0.025(3) 0.019(2) 0.015(2) -0.0004(19) 0.006(2) -0.004(2) C4 0.024(3) 0.020(3) 0.014(2) -0.0015(19) 0.008(2) -0.001(2) C5 0.022(3) 0.025(3) 0.021(2) -0.004(2) 0.010(2) -0.010(2) C6 0.023(3) 0.018(3) 0.023(3) 0.001(2) 0.006(2) -0.008(2) C7 0.024(3) 0.016(3) 0.018(2) -0.0035(19) 0.007(2) 0.002(2) C8 0.026(3) 0.029(3) 0.033(3) 0.001(2) 0.015(2) -0.002(2) C9 0.032(3) 0.026(3) 0.046(3) 0.006(2) 0.013(3) -0.005(2) N1 0.017(2) 0.019(2) 0.018(2) 0.0055(17) 0.0039(17) 0.0025(17) C10 0.023(3) 0.020(3) 0.022(3) 0.010(2) 0.011(2) 0.004(2) C11 0.025(3) 0.024(3) 0.024(3) 0.006(2) 0.014(2) 0.007(2) C12 0.049(4) 0.029(3) 0.038(3) -0.001(2) 0.028(3) 0.001(3) C13 0.050(4) 0.047(4) 0.053(4) 0.009(3) 0.036(3) -0.006(3) C14 0.051(4) 0.025(3) 0.051(3) 0.004(3) 0.033(3) -0.005(3) C15 0.039(3) 0.025(3) 0.029(3) 0.010(2) 0.014(2) 0.006(2) C16 0.028(3) 0.026(3) 0.026(3) 0.005(2) 0.014(2) 0.005(2) C17 0.036(3) 0.032(3) 0.048(3) -0.004(3) 0.017(3) 0.005(2) C18 0.034(3) 0.044(3) 0.048(3) 0.001(3) 0.014(3) -0.004(3) C19 0.046(3) 0.019(3) 0.031(3) 0.001(2) 0.021(3) -0.006(2) C20 0.046(4) 0.044(3) 0.033(3) 0.000(3) 0.004(3) 0.011(3) C21 0.033(3) 0.024(3) 0.037(3) -0.005(2) 0.002(2) 0.000(2) N2 0.025(2) 0.0116(18) 0.016(2) -0.0019(16) 0.0092(18) 0.0004(16) C22 0.015(2) 0.020(3) 0.015(2) -0.001(2) 0.0043(19) -0.004(2) C23 0.012(2) 0.019(2) 0.020(2) -0.001(2) 0.004(2) -0.0049(19) C24 0.027(3) 0.024(3) 0.017(3) -0.002(2) 0.008(2) -0.002(2) C25 0.027(3) 0.019(3) 0.018(3) 0.005(2) 0.000(2) 0.001(2) C26 0.026(3) 0.016(2) 0.024(3) 0.000(2) 0.007(2) -0.002(2) C27 0.014(2) 0.017(2) 0.024(3) -0.002(2) 0.005(2) -0.004(2) C28 0.025(3) 0.021(3) 0.017(2) 0.002(2) 0.006(2) 0.002(2) C29 0.024(3) 0.038(3) 0.026(3) 0.002(2) 0.012(2) 0.010(2) C30 0.036(3) 0.018(3) 0.037(3) -0.002(2) 0.012(2) 0.008(2) C31 0.029(3) 0.020(3) 0.033(3) 0.004(2) 0.015(2) 0.004(2) C32 0.054(4) 0.028(3) 0.043(3) -0.009(2) 0.027(3) -0.003(3) C33 0.047(4) 0.033(3) 0.051(4) -0.010(3) 0.027(3) -0.004(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 C1 N2 1.293(5) . ? C1 N1 1.370(5) . ? C1 C2 1.495(6) . ? C2 C3 1.388(6) . ? C2 C7 1.403(6) . ? C3 C4 1.391(6) . ? C3 H3A 0.9500 . ? C4 C5 1.385(6) . ? C4 C8 1.510(6) . ? C5 C6 1.382(6) . ? C5 H5A 0.9500 . ? C6 C7 1.378(6) . ? C6 C9 1.510(6) . ? C7 H7A 0.9500 . ? C8 H8A 0.9800 . ? C8 H8B 0.9800 . ? C8 H8C 0.9800 . ? C9 H9A 0.9800 . ? C9 H9B 0.9800 . ? C9 H9C 0.9800 . ? N1 C10 1.437(5) . ? N1 H1A 0.90(4) . ? C10 C11 1.394(6) . ? C10 C15 1.405(6) . ? C11 C12 1.390(6) . ? C11 C16 1.511(6) . ? C12 C13 1.377(7) . ? C12 H12A 0.9500 . ? C13 C14 1.371(7) . ? C13 H13A 0.9500 . ? C14 C15 1.387(6) . ? C14 H14A 0.9500 . ? C15 C19 1.516(6) . ? C16 C18 1.520(7) . ? C16 C17 1.529(6) . ? C16 H16A 1.0000 . ? 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 C20 1.512(7) . ? C19 C21 1.516(6) . ? C19 H19A 1.0000 . ? C20 H20A 0.9800 . ? C20 H20B 0.9800 . ? C20 H20C 0.9800 . ? C21 H21A 0.9800 . ? C21 H21B 0.9800 . ? C21 H21C 0.9800 . ? N2 C22 1.412(5) . ? C22 C23 1.403(6) . ? C22 C27 1.411(6) . ? C23 C24 1.396(6) . ? C23 C28 1.514(6) . ? C24 C25 1.378(6) . ? C24 H24A 0.9500 . ? C25 C26 1.370(6) . ? C25 H25A 0.9500 . ? C26 C27 1.393(6) . ? C26 H26A 0.9500 . ? C27 C31 1.522(6) . ? C28 C29 1.529(6) . ? C28 C30 1.529(6) . ? C28 H28A 1.0000 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? C30 H30A 0.9800 . ? C30 H30B 0.9800 . ? C30 H30C 0.9800 . ? C31 C32 1.513(6) . ? C31 C33 1.514(6) . ? C31 H31A 1.0000 . ? C32 H32A 0.9800 . ? C32 H32B 0.9800 . ? C32 H32C 0.9800 . ? C33 H33A 0.9800 . ? C33 H33B 0.9800 . ? C33 H33C 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 N2 C1 N1 119.3(4) . . ? N2 C1 C2 126.3(4) . . ? N1 C1 C2 114.4(4) . . ? C3 C2 C7 118.9(4) . . ? C3 C2 C1 119.5(4) . . ? C7 C2 C1 121.5(4) . . ? C2 C3 C4 121.7(4) . . ? C2 C3 H3A 119.2 . . ? C4 C3 H3A 119.2 . . ? C5 C4 C3 117.4(4) . . ? C5 C4 C8 121.3(4) . . ? C3 C4 C8 121.2(4) . . ? C6 C5 C4 122.6(4) . . ? C6 C5 H5A 118.7 . . ? C4 C5 H5A 118.7 . . ? C7 C6 C5 119.0(4) . . ? C7 C6 C9 119.7(4) . . ? C5 C6 C9 121.3(4) . . ? C6 C7 C2 120.4(4) . . ? C6 C7 H7A 119.8 . . ? C2 C7 H7A 119.8 . . ? C4 C8 H8A 109.5 . . ? C4 C8 H8B 109.5 . . ? H8A C8 H8B 109.5 . . ? C4 C8 H8C 109.5 . . ? H8A C8 H8C 109.5 . . ? H8B C8 H8C 109.5 . . ? C6 C9 H9A 109.5 . . ? C6 C9 H9B 109.5 . . ? H9A C9 H9B 109.5 . . ? C6 C9 H9C 109.5 . . ? H9A C9 H9C 109.5 . . ? H9B C9 H9C 109.5 . . ? C1 N1 C10 123.1(4) . . ? C1 N1 H1A 118(3) . . ? C10 N1 H1A 118(3) . . ? C11 C10 C15 122.0(4) . . ? C11 C10 N1 118.8(4) . . ? C15 C10 N1 119.2(4) . . ? C12 C11 C10 117.7(4) . . ? C12 C11 C16 120.3(4) . . ? C10 C11 C16 122.0(4) . . ? C13 C12 C11 121.2(5) . . ? C13 C12 H12A 119.4 . . ? C11 C12 H12A 119.4 . . ? C14 C13 C12 119.9(5) . . ? C14 C13 H13A 120.0 . . ? C12 C13 H13A 120.0 . . ? C13 C14 C15 121.7(5) . . ? C13 C14 H14A 119.1 . . ? C15 C14 H14A 119.1 . . ? C14 C15 C10 117.3(4) . . ? C14 C15 C19 120.3(4) . . ? C10 C15 C19 122.3(4) . . ? C11 C16 C18 111.4(4) . . ? C11 C16 C17 113.6(4) . . ? C18 C16 C17 109.9(4) . . ? C11 C16 H16A 107.2 . . ? C18 C16 H16A 107.2 . . ? C17 C16 H16A 107.2 . . ? C16 C17 H17A 109.5 . . ? C16 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C16 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C16 C18 H18A 109.5 . . ? C16 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C16 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C20 C19 C21 111.8(4) . . ? C20 C19 C15 111.5(4) . . ? C21 C19 C15 111.7(4) . . ? C20 C19 H19A 107.2 . . ? C21 C19 H19A 107.2 . . ? C15 C19 H19A 107.2 . . ? C19 C20 H20A 109.5 . . ? C19 C20 H20B 109.5 . . ? H20A C20 H20B 109.5 . . ? C19 C20 H20C 109.5 . . ? H20A C20 H20C 109.5 . . ? H20B C20 H20C 109.5 . . ? C19 C21 H21A 109.5 . . ? C19 C21 H21B 109.5 . . ? H21A C21 H21B 109.5 . . ? C19 C21 H21C 109.5 . . ? H21A C21 H21C 109.5 . . ? H21B C21 H21C 109.5 . . ? C1 N2 C22 120.1(4) . . ? C23 C22 C27 120.5(4) . . ? C23 C22 N2 122.8(4) . . ? C27 C22 N2 116.6(4) . . ? C24 C23 C22 118.0(4) . . ? C24 C23 C28 119.1(4) . . ? C22 C23 C28 122.9(4) . . ? C25 C24 C23 121.8(4) . . ? C25 C24 H24A 119.1 . . ? C23 C24 H24A 119.1 . . ? C26 C25 C24 119.7(4) . . ? C26 C25 H25A 120.1 . . ? C24 C25 H25A 120.1 . . ? C25 C26 C27 121.2(4) . . ? C25 C26 H26A 119.4 . . ? C27 C26 H26A 119.4 . . ? C26 C27 C22 118.7(4) . . ? C26 C27 C31 121.3(4) . . ? C22 C27 C31 120.0(4) . . ? C23 C28 C29 112.2(4) . . ? C23 C28 C30 110.2(4) . . ? C29 C28 C30 110.4(4) . . ? C23 C28 H28A 108.0 . . ? C29 C28 H28A 108.0 . . ? C30 C28 H28A 108.0 . . ? C28 C29 H29A 109.5 . . ? C28 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C28 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C28 C30 H30A 109.5 . . ? C28 C30 H30B 109.5 . . ? H30A C30 H30B 109.5 . . ? C28 C30 H30C 109.5 . . ? H30A C30 H30C 109.5 . . ? H30B C30 H30C 109.5 . . ? C32 C31 C33 112.6(4) . . ? C32 C31 C27 115.1(4) . . ? C33 C31 C27 109.5(4) . . ? C32 C31 H31A 106.4 . . ? C33 C31 H31A 106.4 . . ? C27 C31 H31A 106.4 . . ? C31 C32 H32A 109.5 . . ? C31 C32 H32B 109.5 . . ? H32A C32 H32B 109.5 . . ? C31 C32 H32C 109.5 . . ? H32A C32 H32C 109.5 . . ? H32B C32 H32C 109.5 . . ? C31 C33 H33A 109.5 . . ? C31 C33 H33B 109.5 . . ? H33A C33 H33B 109.5 . . ? C31 C33 H33C 109.5 . . ? H33A C33 H33C 109.5 . . ? H33B C33 H33C 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 C1 C2 C3 -130.4(4) . . . . ? N1 C1 C2 C3 48.5(5) . . . . ? N2 C1 C2 C7 48.8(6) . . . . ? N1 C1 C2 C7 -132.2(4) . . . . ? C7 C2 C3 C4 -0.4(6) . . . . ? C1 C2 C3 C4 178.8(4) . . . . ? C2 C3 C4 C5 -0.4(6) . . . . ? C2 C3 C4 C8 179.5(4) . . . . ? C3 C4 C5 C6 0.6(6) . . . . ? C8 C4 C5 C6 -179.4(4) . . . . ? C4 C5 C6 C7 0.1(7) . . . . ? C4 C5 C6 C9 -180.0(4) . . . . ? C5 C6 C7 C2 -0.9(6) . . . . ? C9 C6 C7 C2 179.1(4) . . . . ? C3 C2 C7 C6 1.1(6) . . . . ? C1 C2 C7 C6 -178.1(4) . . . . ? N2 C1 N1 C10 -6.7(6) . . . . ? C2 C1 N1 C10 174.3(4) . . . . ? C1 N1 C10 C11 -95.9(5) . . . . ? C1 N1 C10 C15 84.5(5) . . . . ? C15 C10 C11 C12 3.7(7) . . . . ? N1 C10 C11 C12 -175.9(4) . . . . ? C15 C10 C11 C16 -178.0(4) . . . . ? N1 C10 C11 C16 2.4(6) . . . . ? C10 C11 C12 C13 -2.9(7) . . . . ? C16 C11 C12 C13 178.8(5) . . . . ? C11 C12 C13 C14 1.4(8) . . . . ? C12 C13 C14 C15 -0.7(9) . . . . ? C13 C14 C15 C10 1.4(8) . . . . ? C13 C14 C15 C19 -179.6(5) . . . . ? C11 C10 C15 C14 -3.0(7) . . . . ? N1 C10 C15 C14 176.6(4) . . . . ? C11 C10 C15 C19 178.1(4) . . . . ? N1 C10 C15 C19 -2.3(7) . . . . ? C12 C11 C16 C18 85.8(5) . . . . ? C10 C11 C16 C18 -92.5(5) . . . . ? C12 C11 C16 C17 -39.0(6) . . . . ? C10 C11 C16 C17 142.7(4) . . . . ? C14 C15 C19 C20 55.8(6) . . . . ? C10 C15 C19 C20 -125.3(5) . . . . ? C14 C15 C19 C21 -70.1(6) . . . . ? C10 C15 C19 C21 108.8(5) . . . . ? N1 C1 N2 C22 179.6(4) . . . . ? C2 C1 N2 C22 -1.5(6) . . . . ? C1 N2 C22 C23 75.1(5) . . . . ? C1 N2 C22 C27 -109.2(4) . . . . ? C27 C22 C23 C24 3.5(6) . . . . ? N2 C22 C23 C24 179.1(4) . . . . ? C27 C22 C23 C28 -174.2(4) . . . . ? N2 C22 C23 C28 1.4(6) . . . . ? C22 C23 C24 C25 -1.6(6) . . . . ? C28 C23 C24 C25 176.2(4) . . . . ? C23 C24 C25 C26 -1.1(7) . . . . ? C24 C25 C26 C27 1.9(7) . . . . ? C25 C26 C27 C22 0.0(6) . . . . ? C25 C26 C27 C31 178.7(4) . . . . ? C23 C22 C27 C26 -2.8(6) . . . . ? N2 C22 C27 C26 -178.6(4) . . . . ? C23 C22 C27 C31 178.5(4) . . . . ? N2 C22 C27 C31 2.6(6) . . . . ? C24 C23 C28 C29 57.3(5) . . . . ? C22 C23 C28 C29 -125.1(4) . . . . ? C24 C23 C28 C30 -66.2(5) . . . . ? C22 C23 C28 C30 111.5(5) . . . . ? C26 C27 C31 C32 -25.4(6) . . . . ? C22 C27 C31 C32 153.3(4) . . . . ? C26 C27 C31 C33 102.6(5) . . . . ? C22 C27 C31 C33 -78.7(5) . . . . ? _diffrn_measured_fraction_theta_max 0.998 _diffrn_reflns_theta_full 22.50 _diffrn_measured_fraction_theta_full 0.998 _refine_diff_density_max 0.368 _refine_diff_density_min -0.214 _refine_diff_density_rms 0.054 #==END _database_code_depnum_ccdc_archive 'CCDC 951591'