# Supplementary Material (ESI) for Dalton Transactions # This journal is (c) The Royal Society of Chemistry 2008 data_global _journal_name_full 'Dalton Trans.' _journal_coden_Cambridge 0222 _journal_volume ? _journal_page_first ? _journal_year ? _publ_contact_author_name 'Polly Arnold' _publ_contact_author_email POLLY.ARNOLD@ED.AC.UK _publ_section_title ; Magnesium amido N-heterocyclic carbene complexes ; loop_ _publ_author_name 'Polly Arnold' 'Alexander Blake' 'Christopher D Carmichael' 'Ian S Edworthy' 'Claire Wilson' # Attachment 'CENHCLMGMSIN.cif' data_cenhcl _database_code_depnum_ccdc_archive 'CCDC 679263' _refine_special_details ; Bond distances in the disordered toluene ring were restrained to be 1.39 Angstroms; the bond to the methyl group was restrained to be 1.53 Angstroms. ; _audit_creation_method 'enCIFer editing of SHELXL97 CIF output' _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C34 H52 Cl2 Mg2 N6 Si2, C7 H8' _chemical_formula_sum 'C41 H60 Cl2 Mg2 N6 Si2' _chemical_formula_weight 812.65 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' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting monoclinic _symmetry_space_group_name_H-M 'P 21/c' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 16.2204(12) _cell_length_b 9.3907(7) _cell_length_c 31.198(2) _cell_angle_alpha 90.00 _cell_angle_beta 100.191(2) _cell_angle_gamma 90.00 _cell_volume 4677.1(10) _cell_formula_units_Z 4 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 6397 _cell_measurement_theta_min 2.3 _cell_measurement_theta_max 26.1 _exptl_crystal_description tablet _exptl_crystal_colour colourless _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.23 _exptl_crystal_size_min 0.10 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.154 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 1736 _exptl_absorpt_coefficient_mu 0.251 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.815 _exptl_absorpt_correction_T_max 0.932 _exptl_absorpt_process_details '(SHELXTL; Bruker, 2001)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART APEX CCD area detector' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_standards_number 0 _diffrn_standards_interval_count . _diffrn_standards_interval_time ? _diffrn_standards_decay_% 0 _diffrn_reflns_number 34501 _diffrn_reflns_av_R_equivalents 0.044 _diffrn_reflns_av_sigmaI/netI 0.052 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_h_max 20 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_l_min -40 _diffrn_reflns_limit_l_max 33 _diffrn_reflns_theta_min 2.52 _diffrn_reflns_theta_max 27.54 _reflns_number_total 10661 _reflns_number_gt 7424 _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, 2000)' _computing_data_reduction 'Bruker SAINT; Bruker SHELXTL (Bruker, 2001)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL97-2 (Sheldrick, 1998)' _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^)+(0.066P)^2^] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens 'geometrically placed; methyls from diffmap' _refine_ls_hydrogen_treatment 'riding model; methyls as rigid rotors' _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 10661 _refine_ls_number_parameters 482 _refine_ls_number_restraints 154 _refine_ls_R_factor_all 0.0718 _refine_ls_R_factor_gt 0.0480 _refine_ls_wR_factor_ref 0.122 _refine_ls_wR_factor_gt 0.112 _refine_ls_goodness_of_fit_ref 0.94 _refine_ls_restrained_S_all 0.94 _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 0.18129(4) 0.21833(7) 0.42991(2) 0.02585(16) Uani 1 1 d U . . Mg2 Mg 0.00777(4) 0.18880(7) 0.36675(2) 0.02655(16) Uani 1 1 d U . . Cl1 Cl 0.04192(3) 0.34118(6) 0.428158(18) 0.03493(14) Uani 1 1 d U . . Cl2 Cl -0.10874(3) 0.04776(6) 0.349026(18) 0.03658(14) Uani 1 1 d U . . N01 N 0.28381(10) 0.32998(17) 0.42437(6) 0.0280(4) Uani 1 1 d U . . Si1 Si 0.27821(4) 0.51154(6) 0.42201(2) 0.03047(14) Uani 1 1 d U . . C01 C 0.23204(18) 0.5875(3) 0.46774(9) 0.0547(7) Uani 1 1 d U . . H01A H 0.2630 0.5519 0.4955 0.082 Uiso 1 1 calc R . . H01B H 0.1732 0.5589 0.4646 0.082 Uiso 1 1 calc R . . H01C H 0.2357 0.6917 0.4672 0.082 Uiso 1 1 calc R . . C02 C 0.20976(15) 0.5687(2) 0.36999(8) 0.0421(6) Uani 1 1 d U . . H02A H 0.1531 0.5309 0.3689 0.063 Uiso 1 1 calc R . . H02B H 0.2328 0.5322 0.3452 0.063 Uiso 1 1 calc R . . H02C H 0.2075 0.6729 0.3687 0.063 Uiso 1 1 calc R . . C03 C 0.38119(15) 0.6051(2) 0.42362(9) 0.0491(7) Uani 1 1 d U . . H03A H 0.4118 0.5603 0.4028 0.074 Uiso 1 1 calc R . . H03B H 0.4144 0.5981 0.4530 0.074 Uiso 1 1 calc R . . H03C H 0.3711 0.7055 0.4159 0.074 Uiso 1 1 calc R . . Si2 Si 0.37216(4) 0.23324(6) 0.42301(2) 0.03091(15) Uani 1 1 d U . . C04 C 0.41159(15) 0.2472(3) 0.36994(8) 0.0456(6) Uani 1 1 d U . . H04A H 0.4224 0.3473 0.3640 0.068 Uiso 1 1 calc R . . H04B H 0.3693 0.2090 0.3464 0.068 Uiso 1 1 calc R . . H04C H 0.4636 0.1925 0.3718 0.068 Uiso 1 1 calc R . . C05 C 0.46207(14) 0.2782(3) 0.46793(8) 0.0451(6) Uani 1 1 d U . . H05A H 0.4418 0.2843 0.4957 0.068 Uiso 1 1 calc R . . H05B H 0.4863 0.3698 0.4617 0.068 Uiso 1 1 calc R . . H05C H 0.5049 0.2038 0.4698 0.068 Uiso 1 1 calc R . . C06 C 0.35114(14) 0.0373(2) 0.42852(9) 0.0417(6) Uani 1 1 d U . . H06A H 0.3160 0.0028 0.4017 0.063 Uiso 1 1 calc R . . H06B H 0.3222 0.0222 0.4532 0.063 Uiso 1 1 calc R . . H06C H 0.4043 -0.0147 0.4335 0.063 Uiso 1 1 calc R . . N1 N 0.12012(10) -0.04363(18) 0.47574(6) 0.0300(4) Uani 1 1 d U . . N3 N 0.19350(11) 0.07531(19) 0.52718(6) 0.0333(4) Uani 1 1 d U . . N21 N 0.10391(9) 0.29584(16) 0.29644(5) 0.0246(4) Uani 1 1 d U . . N23 N -0.01276(10) 0.40772(16) 0.28432(5) 0.0257(4) Uani 1 1 d U . . N40 N 0.12323(10) 0.08340(16) 0.37917(5) 0.0247(3) Uani 1 1 d U . . C2 C 0.16821(12) 0.0747(2) 0.48319(7) 0.0295(4) Uani 1 1 d U . . C4 C 0.16058(15) -0.0395(3) 0.54653(8) 0.0422(6) Uani 1 1 d U . . H4A H 0.1690 -0.0612 0.5767 0.051 Uiso 1 1 calc R . . C5 C 0.11434(14) -0.1143(2) 0.51394(8) 0.0392(5) Uani 1 1 d U . . H5A H 0.0837 -0.1990 0.5167 0.047 Uiso 1 1 calc R . . C11 C 0.24337(14) 0.1864(2) 0.55072(7) 0.0361(5) Uani 1 1 d U . . C12 C 0.20238(14) 0.3101(3) 0.56097(7) 0.0389(5) Uani 1 1 d U . . C13 C 0.25207(17) 0.4183(3) 0.58251(8) 0.0502(7) Uani 1 1 d U . . H13A H 0.2262 0.5032 0.5901 0.060 Uiso 1 1 calc R . . C14 C 0.33882(18) 0.4048(3) 0.59313(9) 0.0587(8) Uani 1 1 d U . . C15 C 0.37574(17) 0.2798(4) 0.58347(9) 0.0608(8) Uani 1 1 d U . . H15A H 0.4347 0.2698 0.5915 0.073 Uiso 1 1 calc R . . C16 C 0.32968(15) 0.1683(3) 0.56252(8) 0.0486(6) Uani 1 1 d U . . C17 C 0.10894(15) 0.3241(3) 0.55033(9) 0.0509(7) Uani 1 1 d U . . H17A H 0.0829 0.2444 0.5632 0.076 Uiso 1 1 calc R . . H17B H 0.0908 0.3233 0.5187 0.076 Uiso 1 1 calc R . . H17C H 0.0919 0.4140 0.5622 0.076 Uiso 1 1 calc R . . C18 C 0.3902(2) 0.5294(4) 0.61495(11) 0.0904(12) Uani 1 1 d U . . H18A H 0.4113 0.5861 0.5928 0.136 Uiso 1 1 calc R . . H18B H 0.4375 0.4930 0.6361 0.136 Uiso 1 1 calc R . . H18C H 0.3548 0.5893 0.6300 0.136 Uiso 1 1 calc R . . C19 C 0.37282(17) 0.0320(3) 0.55312(10) 0.0664(8) Uani 1 1 d U . . H19A H 0.3741 -0.0342 0.5775 0.100 Uiso 1 1 calc R . . H19B H 0.4302 0.0532 0.5493 0.100 Uiso 1 1 calc R . . H19C H 0.3421 -0.0114 0.5264 0.100 Uiso 1 1 calc R . . C22 C 0.03112(12) 0.3109(2) 0.31173(6) 0.0248(4) Uani 1 1 d U . . C24 C 0.03217(12) 0.4514(2) 0.25284(7) 0.0302(5) Uani 1 1 d U . . H24A H 0.0146 0.5180 0.2301 0.036 Uiso 1 1 calc R . . C25 C 0.10543(13) 0.3811(2) 0.26069(7) 0.0298(5) Uani 1 1 d U . . H25A H 0.1498 0.3887 0.2446 0.036 Uiso 1 1 calc R . . C31 C -0.09537(12) 0.4621(2) 0.28730(6) 0.0248(4) Uani 1 1 d U . . C32 C -0.16578(12) 0.3951(2) 0.26383(7) 0.0269(4) Uani 1 1 d U . . C33 C -0.24391(13) 0.4550(2) 0.26501(7) 0.0321(5) Uani 1 1 d U . . H33A H -0.2926 0.4113 0.2490 0.039 Uiso 1 1 calc R . . C34 C -0.25244(12) 0.5773(2) 0.28903(7) 0.0323(5) Uani 1 1 d U . . C35 C -0.18083(13) 0.6382(2) 0.31283(7) 0.0321(5) Uani 1 1 d U . . H35A H -0.1863 0.7201 0.3300 0.038 Uiso 1 1 calc R . . C36 C -0.10131(12) 0.5834(2) 0.31244(7) 0.0279(4) Uani 1 1 d U . . C37 C -0.15881(13) 0.2618(2) 0.23811(8) 0.0357(5) Uani 1 1 d U . . H37A H -0.1507 0.1798 0.2579 0.054 Uiso 1 1 calc R . . H37B H -0.1110 0.2699 0.2230 0.054 Uiso 1 1 calc R . . H37C H -0.2103 0.2487 0.2167 0.054 Uiso 1 1 calc R . . C38 C -0.33763(14) 0.6435(3) 0.28800(9) 0.0470(6) Uani 1 1 d U . . H38A H -0.3487 0.7127 0.2642 0.071 Uiso 1 1 calc R . . H38B H -0.3389 0.6917 0.3157 0.071 Uiso 1 1 calc R . . H38C H -0.3806 0.5689 0.2834 0.071 Uiso 1 1 calc R . . C39 C -0.02502(13) 0.6537(2) 0.33840(8) 0.0360(5) Uani 1 1 d U . . H39A H 0.0181 0.6635 0.3202 0.054 Uiso 1 1 calc R . . H39B H -0.0034 0.5953 0.3639 0.054 Uiso 1 1 calc R . . H39C H -0.0402 0.7481 0.3479 0.054 Uiso 1 1 calc R . . C41 C 0.07460(13) -0.0875(2) 0.43291(7) 0.0322(5) Uani 1 1 d U . . H41A H 0.0210 -0.0344 0.4269 0.039 Uiso 1 1 calc R . . H41B H 0.0608 -0.1899 0.4343 0.039 Uiso 1 1 calc R . . C43 C 0.15704(12) 0.0732(2) 0.33830(7) 0.0280(4) Uani 1 1 d U . . H43A H 0.1161 0.0205 0.3167 0.034 Uiso 1 1 calc R . . H43B H 0.2089 0.0156 0.3441 0.034 Uiso 1 1 calc R . . C44 C 0.17689(12) 0.2124(2) 0.31777(7) 0.0280(4) Uani 1 1 d U . . H44A H 0.2101 0.2723 0.3407 0.034 Uiso 1 1 calc R . . H44B H 0.2126 0.1916 0.2959 0.034 Uiso 1 1 calc R . . C42 C 0.12011(12) -0.0649(2) 0.39519(7) 0.0286(4) Uani 1 1 d U . . H42A H 0.1783 -0.0993 0.4040 0.034 Uiso 1 1 calc R . . H42B H 0.0931 -0.1251 0.3706 0.034 Uiso 1 1 calc R . . C1' C 0.3550(7) 0.5751(11) 0.1809(3) 0.114(4) Uiso 0.55 1 d PDU A 1 H1'A H 0.3196 0.4951 0.1865 0.172 Uiso 0.55 1 calc PR A 1 H1'B H 0.4004 0.5399 0.1668 0.172 Uiso 0.55 1 calc PR A 1 H1'C H 0.3211 0.6440 0.1617 0.172 Uiso 0.55 1 calc PR A 1 C2' C 0.3919(5) 0.6470(8) 0.2238(2) 0.068(2) Uiso 0.55 1 d PDU A 1 C3' C 0.3635(4) 0.5841(7) 0.2590(3) 0.0572(15) Uiso 0.55 1 d PDU A 1 H3'A H 0.3266 0.5049 0.2563 0.069 Uiso 0.55 1 calc PR A 1 C4' C 0.3955(4) 0.6507(7) 0.2986(2) 0.0548(14) Uiso 0.55 1 d PDU A 1 H4'A H 0.3822 0.6120 0.3246 0.066 Uiso 0.55 1 calc PR A 1 C5' C 0.4482(4) 0.7767(8) 0.3014(2) 0.075(2) Uiso 0.55 1 d PDU A 1 H5'A H 0.4662 0.8224 0.3286 0.090 Uiso 0.55 1 calc PR A 1 C6' C 0.4708(4) 0.8268(8) 0.2656(2) 0.0631(18) Uiso 0.55 1 d PDU A 1 H6'A H 0.5063 0.9076 0.2670 0.076 Uiso 0.55 1 calc PR A 1 C7' C 0.4442(3) 0.7651(6) 0.2289(2) 0.0445(15) Uiso 0.55 1 d PDU A 1 H7'A H 0.4615 0.8028 0.2037 0.053 Uiso 0.55 1 calc PR A 1 C1X C 0.3538(7) 0.5917(12) 0.1647(3) 0.087(3) Uiso 0.45 1 d PDU B 2 H1XA H 0.3840 0.6522 0.1471 0.131 Uiso 0.45 1 calc PR B 2 H1XB H 0.2933 0.6064 0.1558 0.131 Uiso 0.45 1 calc PR B 2 H1XC H 0.3673 0.4916 0.1604 0.131 Uiso 0.45 1 calc PR B 2 C2X C 0.3790(5) 0.6296(8) 0.2115(3) 0.048(2) Uiso 0.45 1 d PDU B 2 C3X C 0.3454(6) 0.5581(10) 0.2419(3) 0.082(3) Uiso 0.45 1 d PDU B 2 H3XA H 0.3060 0.4830 0.2351 0.098 Uiso 0.45 1 calc PR B 2 C4X C 0.3753(5) 0.6069(8) 0.2852(3) 0.0588(19) Uiso 0.45 1 d PDU B 2 H4XA H 0.3536 0.5573 0.3073 0.071 Uiso 0.45 1 calc PR B 2 C5X C 0.4309(5) 0.7153(9) 0.2998(2) 0.0587(18) Uiso 0.45 1 d PDU B 2 H5XA H 0.4467 0.7447 0.3293 0.070 Uiso 0.45 1 calc PR B 2 C6X C 0.4598(6) 0.7743(10) 0.2643(3) 0.071(3) Uiso 0.45 1 d PDU B 2 H6XA H 0.4993 0.8497 0.2698 0.085 Uiso 0.45 1 calc PR B 2 C7X C 0.4341(4) 0.7295(7) 0.2197(2) 0.0396(16) Uiso 0.45 1 d PDU B 2 H7XA H 0.4573 0.7724 0.1969 0.047 Uiso 0.45 1 calc PR B 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Mg1 0.0286(3) 0.0221(3) 0.0263(4) -0.0007(3) 0.0036(3) -0.0016(3) Mg2 0.0259(3) 0.0272(3) 0.0268(4) 0.0009(3) 0.0054(3) 0.0018(3) Cl1 0.0366(3) 0.0342(3) 0.0339(3) -0.0068(2) 0.0061(2) 0.0067(2) Cl2 0.0330(3) 0.0432(3) 0.0335(3) -0.0020(2) 0.0058(2) -0.0087(2) N01 0.0282(9) 0.0235(8) 0.0314(10) -0.0007(7) 0.0032(7) -0.0025(7) Si1 0.0357(3) 0.0219(3) 0.0328(3) -0.0012(2) 0.0036(3) -0.0026(2) C01 0.083(2) 0.0344(13) 0.0493(17) -0.0067(12) 0.0195(15) 0.0027(13) C02 0.0488(14) 0.0264(11) 0.0475(15) 0.0025(10) -0.0016(11) 0.0043(10) C03 0.0460(14) 0.0298(12) 0.0680(19) 0.0012(12) 0.0007(13) -0.0110(10) Si2 0.0267(3) 0.0271(3) 0.0373(4) -0.0004(3) 0.0011(3) -0.0009(2) C04 0.0380(13) 0.0485(14) 0.0518(16) -0.0055(12) 0.0124(12) -0.0037(11) C05 0.0376(13) 0.0421(13) 0.0502(16) -0.0007(11) -0.0070(11) -0.0022(10) C06 0.0343(12) 0.0301(11) 0.0574(16) -0.0007(11) -0.0010(11) 0.0026(9) N1 0.0312(9) 0.0283(9) 0.0311(10) 0.0035(8) 0.0074(8) -0.0020(7) N3 0.0358(10) 0.0352(10) 0.0296(10) 0.0015(8) 0.0081(8) -0.0021(8) N21 0.0251(8) 0.0243(8) 0.0238(9) -0.0014(7) 0.0024(7) -0.0001(6) N23 0.0250(8) 0.0240(8) 0.0271(9) -0.0008(7) 0.0021(7) -0.0006(7) N40 0.0265(8) 0.0204(8) 0.0271(9) -0.0012(7) 0.0042(7) 0.0001(6) C2 0.0281(10) 0.0303(11) 0.0300(12) 0.0003(9) 0.0048(9) 0.0000(8) C4 0.0492(14) 0.0464(14) 0.0336(13) 0.0096(11) 0.0143(11) -0.0025(11) C5 0.0472(14) 0.0358(12) 0.0377(14) 0.0077(10) 0.0163(11) -0.0045(10) C11 0.0371(12) 0.0485(13) 0.0229(11) 0.0001(10) 0.0059(9) -0.0080(10) C12 0.0422(13) 0.0503(14) 0.0262(12) -0.0046(10) 0.0120(10) -0.0098(11) C13 0.0632(16) 0.0521(15) 0.0379(15) -0.0102(12) 0.0158(12) -0.0187(13) C14 0.0586(17) 0.080(2) 0.0375(15) -0.0090(14) 0.0079(13) -0.0376(15) C15 0.0418(15) 0.096(2) 0.0417(16) -0.0041(15) 0.0007(12) -0.0163(15) C16 0.0403(13) 0.0734(18) 0.0311(14) 0.0045(12) 0.0036(11) -0.0029(12) C17 0.0451(14) 0.0570(16) 0.0533(17) -0.0171(13) 0.0162(12) -0.0022(12) C18 0.090(2) 0.109(3) 0.069(2) -0.023(2) 0.0049(19) -0.060(2) C19 0.0501(16) 0.089(2) 0.0570(19) 0.0057(16) 0.0019(14) 0.0196(15) C22 0.0246(10) 0.0232(10) 0.0253(11) -0.0032(8) 0.0005(8) -0.0005(7) C24 0.0297(11) 0.0326(11) 0.0278(12) 0.0054(9) 0.0039(9) -0.0016(8) C25 0.0301(11) 0.0331(11) 0.0270(11) 0.0004(9) 0.0068(9) -0.0032(8) C31 0.0246(10) 0.0241(10) 0.0250(11) 0.0043(8) 0.0024(8) 0.0011(7) C32 0.0275(10) 0.0251(10) 0.0275(11) 0.0039(8) 0.0027(8) -0.0018(8) C33 0.0263(10) 0.0313(11) 0.0372(13) 0.0037(9) 0.0011(9) -0.0037(8) C34 0.0282(11) 0.0311(11) 0.0377(13) 0.0055(9) 0.0065(9) 0.0022(8) C35 0.0357(11) 0.0260(10) 0.0357(13) -0.0004(9) 0.0095(10) 0.0015(8) C36 0.0287(10) 0.0248(10) 0.0297(12) 0.0029(9) 0.0040(9) -0.0016(8) C37 0.0344(12) 0.0293(11) 0.0413(14) -0.0047(10) 0.0006(10) -0.0022(9) C38 0.0332(12) 0.0452(14) 0.0629(18) -0.0003(13) 0.0093(12) 0.0072(10) C39 0.0338(12) 0.0323(11) 0.0402(13) -0.0087(10) 0.0019(10) -0.0023(9) C41 0.0293(11) 0.0268(10) 0.0386(13) 0.0012(9) 0.0005(9) -0.0047(8) C43 0.0281(10) 0.0254(10) 0.0292(11) -0.0027(8) 0.0016(9) 0.0045(8) C44 0.0223(10) 0.0310(11) 0.0306(12) -0.0007(9) 0.0044(8) 0.0032(8) C42 0.0292(10) 0.0228(10) 0.0317(12) -0.0021(9) -0.0006(9) -0.0015(8) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Mg1 N01 1.9991(17) . ? Mg1 N40 2.1145(17) . ? Mg1 C2 2.180(2) . ? Mg1 Cl1 2.5299(8) . ? Mg2 N40 2.0928(16) . ? Mg2 C22 2.153(2) . ? Mg2 Cl2 2.2939(8) . ? Mg2 Cl1 2.3767(9) . ? N01 Si2 1.7036(17) . ? N01 Si1 1.7083(17) . ? Si1 C01 1.866(3) . ? Si1 C02 1.876(2) . ? Si1 C03 1.880(2) . ? C01 H01A 0.9800 . ? C01 H01B 0.9800 . ? C01 H01C 0.9800 . ? C02 H02A 0.9800 . ? C02 H02B 0.9800 . ? C02 H02C 0.9800 . ? C03 H03A 0.9800 . ? C03 H03B 0.9800 . ? C03 H03C 0.9800 . ? Si2 C04 1.882(3) . ? Si2 C05 1.883(2) . ? Si2 C06 1.884(2) . ? C04 H04A 0.9800 . ? C04 H04B 0.9800 . ? C04 H04C 0.9800 . ? C05 H05A 0.9800 . ? C05 H05B 0.9800 . ? C05 H05C 0.9800 . ? C06 H06A 0.9800 . ? C06 H06B 0.9800 . ? C06 H06C 0.9800 . ? N1 C2 1.354(2) . ? N1 C5 1.382(3) . ? N1 C41 1.467(3) . ? N3 C2 1.361(3) . ? N3 C4 1.388(3) . ? N3 C11 1.439(3) . ? N21 C22 1.357(2) . ? N21 C25 1.376(3) . ? N21 C44 1.476(2) . ? N23 C22 1.360(2) . ? N23 C24 1.385(3) . ? N23 C31 1.452(2) . ? N40 C43 1.478(3) . ? N40 C42 1.483(2) . ? C4 C5 1.349(3) . ? C4 H4A 0.9500 . ? C5 H5A 0.9500 . ? C11 C16 1.393(3) . ? C11 C12 1.403(3) . ? C12 C13 1.394(3) . ? C12 C17 1.499(3) . ? C13 C14 1.393(4) . ? C13 H13A 0.9500 . ? C14 C15 1.375(4) . ? C14 C18 1.525(4) . ? C15 C16 1.382(4) . ? C15 H15A 0.9500 . ? C16 C19 1.512(4) . ? C17 H17A 0.9800 . ? C17 H17B 0.9800 . ? C17 H17C 0.9800 . ? C18 H18A 0.9800 . ? C18 H18B 0.9800 . ? C18 H18C 0.9800 . ? C19 H19A 0.9800 . ? C19 H19B 0.9800 . ? C19 H19C 0.9800 . ? C24 C25 1.344(3) . ? C24 H24A 0.9500 . ? C25 H25A 0.9500 . ? C31 C32 1.393(3) . ? C31 C36 1.396(3) . ? C32 C33 1.393(3) . ? C32 C37 1.502(3) . ? C33 C34 1.391(3) . ? C33 H33A 0.9500 . ? C34 C35 1.387(3) . ? C34 C38 1.510(3) . ? C35 C36 1.390(3) . ? C35 H35A 0.9500 . ? C36 C39 1.506(3) . ? C37 H37A 0.9800 . ? C37 H37B 0.9800 . ? C37 H37C 0.9800 . ? C38 H38A 0.9800 . ? C38 H38B 0.9800 . ? C38 H38C 0.9800 . ? C39 H39A 0.9800 . ? C39 H39B 0.9800 . ? C39 H39C 0.9800 . ? C41 C42 1.511(3) . ? C41 H41A 0.9900 . ? C41 H41B 0.9900 . ? C43 C44 1.515(3) . ? C43 H43A 0.9900 . ? C43 H43B 0.9900 . ? C44 H44A 0.9900 . ? C44 H44B 0.9900 . ? C42 H42A 0.9900 . ? C42 H42B 0.9900 . ? C1' C2' 1.524(11) . ? C1' H1'A 0.9800 . ? C1' H1'B 0.9800 . ? C1' H1'C 0.9800 . ? C2' C7' 1.388(9) . ? C2' C3' 1.394(9) . ? C3' C4' 1.400(9) . ? C3' H3'A 0.9500 . ? C4' C5' 1.453(8) . ? C4' H4'A 0.9500 . ? C5' C6' 1.322(9) . ? C5' H5'A 0.9500 . ? C6' C7' 1.288(8) . ? C6' H6'A 0.9500 . ? C7' H7'A 0.9500 . ? C1X C2X 1.488(12) . ? C1X H1XA 0.9800 . ? C1X H1XB 0.9800 . ? C1X H1XC 0.9800 . ? C2X C7X 1.290(9) . ? C2X C3X 1.353(10) . ? C3X C4X 1.428(11) . ? C3X H3XA 0.9500 . ? C4X C5X 1.383(10) . ? C4X H4XA 0.9500 . ? C5X C6X 1.394(10) . ? C5X H5XA 0.9500 . ? C6X C7X 1.443(10) . ? C6X H6XA 0.9500 . ? C7X H7XA 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 N01 Mg1 N40 121.11(7) . . ? N01 Mg1 C2 125.81(8) . . ? N40 Mg1 C2 96.29(7) . . ? N01 Mg1 Cl1 120.85(6) . . ? N40 Mg1 Cl1 88.81(5) . . ? C2 Mg1 Cl1 95.25(6) . . ? N40 Mg2 C22 96.98(7) . . ? N40 Mg2 Cl2 116.34(5) . . ? C22 Mg2 Cl2 111.65(6) . . ? N40 Mg2 Cl1 93.57(5) . . ? C22 Mg2 Cl1 105.85(6) . . ? Cl2 Mg2 Cl1 127.34(3) . . ? Mg2 Cl1 Mg1 79.79(3) . . ? Si2 N01 Si1 124.73(10) . . ? Si2 N01 Mg1 116.03(9) . . ? Si1 N01 Mg1 119.24(9) . . ? N01 Si1 C01 111.97(10) . . ? N01 Si1 C02 109.99(9) . . ? C01 Si1 C02 107.21(12) . . ? N01 Si1 C03 115.14(10) . . ? C01 Si1 C03 106.01(13) . . ? C02 Si1 C03 106.05(11) . . ? Si1 C01 H01A 109.5 . . ? Si1 C01 H01B 109.5 . . ? H01A C01 H01B 109.5 . . ? Si1 C01 H01C 109.5 . . ? H01A C01 H01C 109.5 . . ? H01B C01 H01C 109.5 . . ? Si1 C02 H02A 109.5 . . ? Si1 C02 H02B 109.5 . . ? H02A C02 H02B 109.5 . . ? Si1 C02 H02C 109.5 . . ? H02A C02 H02C 109.5 . . ? H02B C02 H02C 109.5 . . ? Si1 C03 H03A 109.5 . . ? Si1 C03 H03B 109.5 . . ? H03A C03 H03B 109.5 . . ? Si1 C03 H03C 109.5 . . ? H03A C03 H03C 109.5 . . ? H03B C03 H03C 109.5 . . ? N01 Si2 C04 113.78(10) . . ? N01 Si2 C05 113.95(10) . . ? C04 Si2 C05 107.46(12) . . ? N01 Si2 C06 110.59(9) . . ? C04 Si2 C06 104.08(12) . . ? C05 Si2 C06 106.25(11) . . ? Si2 C04 H04A 109.5 . . ? Si2 C04 H04B 109.5 . . ? H04A C04 H04B 109.5 . . ? Si2 C04 H04C 109.5 . . ? H04A C04 H04C 109.5 . . ? H04B C04 H04C 109.5 . . ? Si2 C05 H05A 109.5 . . ? Si2 C05 H05B 109.5 . . ? H05A C05 H05B 109.5 . . ? Si2 C05 H05C 109.5 . . ? H05A C05 H05C 109.5 . . ? H05B C05 H05C 109.5 . . ? Si2 C06 H06A 109.5 . . ? Si2 C06 H06B 109.5 . . ? H06A C06 H06B 109.5 . . ? Si2 C06 H06C 109.5 . . ? H06A C06 H06C 109.5 . . ? H06B C06 H06C 109.5 . . ? C2 N1 C5 111.78(18) . . ? C2 N1 C41 124.66(17) . . ? C5 N1 C41 123.43(18) . . ? C2 N3 C4 111.40(18) . . ? C2 N3 C11 124.01(18) . . ? C4 N3 C11 124.47(19) . . ? C22 N21 C25 111.45(16) . . ? C22 N21 C44 125.10(17) . . ? C25 N21 C44 123.09(16) . . ? C22 N23 C24 111.19(16) . . ? C22 N23 C31 125.53(17) . . ? C24 N23 C31 123.27(16) . . ? C43 N40 C42 105.66(14) . . ? C43 N40 Mg2 109.12(12) . . ? C42 N40 Mg2 115.06(12) . . ? C43 N40 Mg1 120.05(12) . . ? C42 N40 Mg1 110.34(12) . . ? Mg2 N40 Mg1 96.93(7) . . ? N1 C2 N3 103.78(17) . . ? N1 C2 Mg1 120.52(15) . . ? N3 C2 Mg1 135.53(15) . . ? C5 C4 N3 106.4(2) . . ? C5 C4 H4A 126.8 . . ? N3 C4 H4A 126.8 . . ? C4 C5 N1 106.7(2) . . ? C4 C5 H5A 126.7 . . ? N1 C5 H5A 126.7 . . ? C16 C11 C12 122.4(2) . . ? C16 C11 N3 119.6(2) . . ? C12 C11 N3 118.03(19) . . ? C13 C12 C11 117.2(2) . . ? C13 C12 C17 121.2(2) . . ? C11 C12 C17 121.6(2) . . ? C14 C13 C12 121.4(3) . . ? C14 C13 H13A 119.3 . . ? C12 C13 H13A 119.3 . . ? C15 C14 C13 119.1(2) . . ? C15 C14 C18 121.9(3) . . ? C13 C14 C18 119.0(3) . . ? C14 C15 C16 122.0(3) . . ? C14 C15 H15A 119.0 . . ? C16 C15 H15A 119.0 . . ? C15 C16 C11 117.8(3) . . ? C15 C16 C19 120.2(2) . . ? C11 C16 C19 122.0(2) . . ? C12 C17 H17A 109.5 . . ? C12 C17 H17B 109.5 . . ? H17A C17 H17B 109.5 . . ? C12 C17 H17C 109.5 . . ? H17A C17 H17C 109.5 . . ? H17B C17 H17C 109.5 . . ? C14 C18 H18A 109.5 . . ? C14 C18 H18B 109.5 . . ? H18A C18 H18B 109.5 . . ? C14 C18 H18C 109.5 . . ? H18A C18 H18C 109.5 . . ? H18B C18 H18C 109.5 . . ? C16 C19 H19A 109.5 . . ? C16 C19 H19B 109.5 . . ? H19A C19 H19B 109.5 . . ? C16 C19 H19C 109.5 . . ? H19A C19 H19C 109.5 . . ? H19B C19 H19C 109.5 . . ? N21 C22 N23 103.87(17) . . ? N21 C22 Mg2 120.77(13) . . ? N23 C22 Mg2 135.34(14) . . ? C25 C24 N23 106.54(18) . . ? C25 C24 H24A 126.7 . . ? N23 C24 H24A 126.7 . . ? C24 C25 N21 106.94(18) . . ? C24 C25 H25A 126.5 . . ? N21 C25 H25A 126.5 . . ? C32 C31 C36 122.16(18) . . ? C32 C31 N23 119.17(17) . . ? C36 C31 N23 118.63(17) . . ? C33 C32 C31 117.96(18) . . ? C33 C32 C37 120.36(18) . . ? C31 C32 C37 121.67(18) . . ? C34 C33 C32 121.68(19) . . ? C34 C33 H33A 119.2 . . ? C32 C33 H33A 119.2 . . ? C35 C34 C33 118.36(19) . . ? C35 C34 C38 121.2(2) . . ? C33 C34 C38 120.4(2) . . ? C34 C35 C36 122.24(19) . . ? C34 C35 H35A 118.9 . . ? C36 C35 H35A 118.9 . . ? C35 C36 C31 117.56(18) . . ? C35 C36 C39 120.57(18) . . ? C31 C36 C39 121.86(18) . . ? C32 C37 H37A 109.5 . . ? C32 C37 H37B 109.5 . . ? H37A C37 H37B 109.5 . . ? C32 C37 H37C 109.5 . . ? H37A C37 H37C 109.5 . . ? H37B C37 H37C 109.5 . . ? C34 C38 H38A 109.5 . . ? C34 C38 H38B 109.5 . . ? H38A C38 H38B 109.5 . . ? C34 C38 H38C 109.5 . . ? H38A C38 H38C 109.5 . . ? H38B C38 H38C 109.5 . . ? C36 C39 H39A 109.5 . . ? C36 C39 H39B 109.5 . . ? H39A C39 H39B 109.5 . . ? C36 C39 H39C 109.5 . . ? H39A C39 H39C 109.5 . . ? H39B C39 H39C 109.5 . . ? N1 C41 C42 115.69(16) . . ? N1 C41 H41A 108.4 . . ? C42 C41 H41A 108.4 . . ? N1 C41 H41B 108.4 . . ? C42 C41 H41B 108.4 . . ? H41A C41 H41B 107.4 . . ? N40 C43 C44 116.61(16) . . ? N40 C43 H43A 108.1 . . ? C44 C43 H43A 108.1 . . ? N40 C43 H43B 108.1 . . ? C44 C43 H43B 108.1 . . ? H43A C43 H43B 107.3 . . ? N21 C44 C43 115.79(16) . . ? N21 C44 H44A 108.3 . . ? C43 C44 H44A 108.3 . . ? N21 C44 H44B 108.3 . . ? C43 C44 H44B 108.3 . . ? H44A C44 H44B 107.4 . . ? N40 C42 C41 116.40(16) . . ? N40 C42 H42A 108.2 . . ? C41 C42 H42A 108.2 . . ? N40 C42 H42B 108.2 . . ? C41 C42 H42B 108.2 . . ? H42A C42 H42B 107.3 . . ? C2' C1' H1'A 109.5 . . ? C2' C1' H1'B 109.5 . . ? H1'A C1' H1'B 109.5 . . ? C2' C1' H1'C 109.5 . . ? H1'A C1' H1'C 109.5 . . ? H1'B C1' H1'C 109.5 . . ? C7' C2' C3' 121.9(7) . . ? C7' C2' C1' 126.3(7) . . ? C3' C2' C1' 111.7(7) . . ? C2' C3' C4' 112.5(6) . . ? C2' C3' H3'A 123.7 . . ? C4' C3' H3'A 123.7 . . ? C3' C4' C5' 122.7(6) . . ? C3' C4' H4'A 118.7 . . ? C5' C4' H4'A 118.7 . . ? C6' C5' C4' 119.0(7) . . ? C6' C5' H5'A 120.5 . . ? C4' C5' H5'A 120.5 . . ? C7' C6' C5' 119.5(7) . . ? C7' C6' H6'A 120.3 . . ? C5' C6' H6'A 120.3 . . ? C6' C7' C2' 124.3(7) . . ? C6' C7' H7'A 117.9 . . ? C2' C7' H7'A 117.9 . . ? C2X C1X H1XA 109.5 . . ? C2X C1X H1XB 109.5 . . ? H1XA C1X H1XB 109.5 . . ? C2X C1X H1XC 109.5 . . ? H1XA C1X H1XC 109.5 . . ? H1XB C1X H1XC 109.5 . . ? C7X C2X C3X 125.1(9) . . ? C7X C2X C1X 115.3(7) . . ? C3X C2X C1X 119.6(9) . . ? C2X C3X C4X 113.1(8) . . ? C2X C3X H3XA 123.5 . . ? C4X C3X H3XA 123.5 . . ? C5X C4X C3X 129.9(8) . . ? C5X C4X H4XA 115.1 . . ? C3X C4X H4XA 115.1 . . ? C4X C5X C6X 108.7(7) . . ? C4X C5X H5XA 125.6 . . ? C6X C5X H5XA 125.6 . . ? C5X C6X C7X 124.9(8) . . ? C5X C6X H6XA 117.6 . . ? C7X C6X H6XA 117.6 . . ? C2X C7X C6X 118.3(7) . . ? C2X C7X H7XA 120.9 . . ? C6X C7X H7XA 120.9 . . ? _diffrn_measured_fraction_theta_max 0.989 _diffrn_reflns_theta_full 27.50 _diffrn_measured_fraction_theta_full 0.989 _refine_diff_density_max 0.60 _refine_diff_density_min -0.37 _refine_diff_density_rms 0.06 #===END data_mgmsin _database_code_depnum_ccdc_archive 'CCDC 679264' _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety 'C40 H70 Cl Mg2 N7 Si4, 2(C7 H8)' _chemical_formula_sum 'C54 H86 Cl Mg2 N7 Si4' _chemical_formula_weight 1029.73 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M 'P b c a' loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' 'x, -y-1/2, z-1/2' '-x-1/2, y-1/2, z' _cell_length_a 20.303(2) _cell_length_b 15.0642(11) _cell_length_c 39.978(3) _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_volume 12227(2) _cell_formula_units_Z 8 _cell_measurement_temperature 150(2) _cell_measurement_reflns_used 13520 _cell_measurement_theta_min 3.5 _cell_measurement_theta_max 25.3 _exptl_crystal_description cuboid _exptl_crystal_colour colourless _exptl_crystal_size_max 0.75 _exptl_crystal_size_mid 0.62 _exptl_crystal_size_min 0.60 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.119 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 4448 _exptl_absorpt_coefficient_mu 0.200 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_correction_T_min 0.600 _exptl_absorpt_correction_T_max 0.769 _exptl_absorpt_process_details '(Bruker SHELXTL; Bruker, 2001)' _exptl_special_details ; ? ; _diffrn_ambient_temperature 150(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'Bruker SMART1000 CCD area detector' _diffrn_measurement_method \w _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 54860 _diffrn_reflns_av_R_equivalents 0.047 _diffrn_reflns_av_sigmaI/netI 0.0330 _diffrn_reflns_limit_h_min -23 _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_k_min -16 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_l_min -22 _diffrn_reflns_limit_l_max 50 _diffrn_reflns_theta_min 3.49 _diffrn_reflns_theta_max 26.45 _reflns_number_total 11314 _reflns_number_gt 8741 _reflns_threshold_expression I>2\s(I) _computing_data_collection 'Bruker SMART version 5.624 (Bruker, 2001)' _computing_cell_refinement 'Bruker SAINT version 6.36a (Bruker, 2002)' _computing_data_reduction 'Bruker SAINT; Bruker SHELXTL (Bruker, 2001)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_molecular_graphics ' ?' _computing_publication_material 'enCIFer (Allen et al., 2004); PLATON (Spek, 2003)' _refine_special_details ; One molecule of toluene is disordered and is modeled over two half occupied sites, refined with isotropic adps and distance restraints. ; _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^)+(0.0595P)^2^+8.0274P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens 'geom, except Me from difmap' _refine_ls_hydrogen_treatment constr _refine_ls_extinction_method none _refine_ls_extinction_coef ? _refine_ls_number_reflns 11314 _refine_ls_number_parameters 628 _refine_ls_number_restraints 24 _refine_ls_R_factor_all 0.0653 _refine_ls_R_factor_gt 0.0467 _refine_ls_wR_factor_ref 0.1245 _refine_ls_wR_factor_gt 0.1155 _refine_ls_goodness_of_fit_ref 1.045 _refine_ls_restrained_S_all 1.047 _refine_ls_shift/su_max 0.006 _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 0.52249(3) 0.56594(5) 0.138201(18) 0.02175(17) Uani 1 1 d . . . Mg2 Mg 0.52085(4) 0.35494(5) 0.138765(18) 0.02213(17) Uani 1 1 d . . . Cl1 Cl 0.46558(3) 0.46051(4) 0.102022(14) 0.02846(14) Uani 1 1 d . . . C1 C 0.47788(11) 0.46514(14) 0.21005(6) 0.0259(5) Uani 1 1 d . . . H1A H 0.4741 0.4781 0.2343 0.031 Uiso 1 1 calc R . . H1B H 0.4604 0.5172 0.1978 0.031 Uiso 1 1 calc R . . C2 C 0.55047(11) 0.45486(15) 0.20146(5) 0.0256(5) Uani 1 1 d . . . H2A H 0.5756 0.5015 0.2134 0.031 Uiso 1 1 calc R . . H2B H 0.5658 0.3967 0.2099 0.031 Uiso 1 1 calc R . . N1 N 0.56604(8) 0.46064(11) 0.16535(4) 0.0209(4) Uani 1 1 d . . . C3 C 0.63892(11) 0.46554(15) 0.16319(6) 0.0257(5) Uani 1 1 d . . . H3A H 0.6578 0.4193 0.1779 0.031 Uiso 1 1 calc R . . H3B H 0.6532 0.5239 0.1720 0.031 Uiso 1 1 calc R . . C4 C 0.66762(11) 0.45394(14) 0.12843(6) 0.0264(5) Uani 1 1 d . . . H4A H 0.7152 0.4411 0.1307 0.032 Uiso 1 1 calc R . . H4B H 0.6468 0.4014 0.1180 0.032 Uiso 1 1 calc R . . N11 N 0.43617(9) 0.38790(12) 0.20234(5) 0.0237(4) Uani 1 1 d . . . C12 C 0.44329(11) 0.33202(14) 0.17594(6) 0.0232(5) Uani 1 1 d . . . N13 N 0.39118(9) 0.27591(12) 0.17920(5) 0.0262(4) Uani 1 1 d . . . C14 C 0.35256(12) 0.29721(17) 0.20652(7) 0.0356(6) Uani 1 1 d . . . H14 H 0.3136 0.2677 0.2136 0.043 Uiso 1 1 calc R . . C15 C 0.38076(12) 0.36756(16) 0.22099(6) 0.0322(6) Uani 1 1 d . . . H15 H 0.3657 0.3978 0.2404 0.039 Uiso 1 1 calc R . . C21 C 0.37611(11) 0.20119(15) 0.15764(6) 0.0269(5) Uani 1 1 d . . . C22 C 0.39234(11) 0.11607(15) 0.16833(6) 0.0304(5) Uani 1 1 d . . . C23 C 0.37320(12) 0.04517(16) 0.14812(7) 0.0374(6) Uani 1 1 d . . . H23 H 0.3836 -0.0136 0.1550 0.045 Uiso 1 1 calc R . . C24 C 0.33958(12) 0.05754(17) 0.11845(7) 0.0367(6) Uani 1 1 d . . . C25 C 0.32522(12) 0.14346(16) 0.10850(7) 0.0343(6) Uani 1 1 d . . . H25 H 0.3031 0.1527 0.0878 0.041 Uiso 1 1 calc R . . C26 C 0.34221(11) 0.21658(16) 0.12786(6) 0.0298(5) Uani 1 1 d . . . C27 C 0.42880(14) 0.09935(17) 0.20055(7) 0.0424(7) Uani 1 1 d . . . H27A H 0.4099 0.1361 0.2183 0.064 Uiso 1 1 calc R . . H27B H 0.4754 0.1145 0.1976 0.064 Uiso 1 1 calc R . . H27C H 0.4249 0.0366 0.2066 0.064 Uiso 1 1 calc R . . C28 C 0.31634(17) -0.0209(2) 0.09777(8) 0.0562(8) Uani 1 1 d . . . H28A H 0.3451 -0.0720 0.1020 0.084 Uiso 1 1 calc R . . H28B H 0.3179 -0.0054 0.0740 0.084 Uiso 1 1 calc R . . H28C H 0.2710 -0.0360 0.1040 0.084 Uiso 1 1 calc R . . C29 C 0.32295(13) 0.30891(16) 0.11682(7) 0.0395(6) Uani 1 1 d . . . H29A H 0.3054 0.3419 0.1360 0.059 Uiso 1 1 calc R . . H29B H 0.2892 0.3050 0.0994 0.059 Uiso 1 1 calc R . . H29C H 0.3617 0.3397 0.1080 0.059 Uiso 1 1 calc R . . N31 N 0.65976(9) 0.53002(12) 0.10554(5) 0.0229(4) Uani 1 1 d . . . C32 C 0.60846(11) 0.58777(14) 0.10577(5) 0.0234(5) Uani 1 1 d . . . N33 N 0.62152(9) 0.64199(12) 0.07927(5) 0.0252(4) Uani 1 1 d . . . C34 C 0.67898(12) 0.61753(16) 0.06312(6) 0.0314(5) Uani 1 1 d . . . H34 H 0.6980 0.6453 0.0441 0.038 Uiso 1 1 calc R . . C35 C 0.70252(11) 0.54714(16) 0.07959(6) 0.0302(5) Uani 1 1 d . . . H35 H 0.7414 0.5150 0.0744 0.036 Uiso 1 1 calc R . . C41 C 0.57923(11) 0.71373(15) 0.06861(6) 0.0255(5) Uani 1 1 d . . . C42 C 0.52923(12) 0.69607(16) 0.04565(6) 0.0293(5) Uani 1 1 d . . . C43 C 0.48894(12) 0.76641(17) 0.03609(6) 0.0343(6) Uani 1 1 d . . . H43 H 0.4541 0.7554 0.0208 0.041 Uiso 1 1 calc R . . C44 C 0.49774(13) 0.85175(17) 0.04813(6) 0.0371(6) Uani 1 1 d . . . C45 C 0.54876(14) 0.86668(17) 0.07048(7) 0.0381(6) Uani 1 1 d . . . H45 H 0.5553 0.9249 0.0790 0.046 Uiso 1 1 calc R . . C46 C 0.59086(12) 0.79883(16) 0.08088(6) 0.0326(6) Uani 1 1 d . . . C47 C 0.51919(14) 0.60439(17) 0.03109(7) 0.0405(6) Uani 1 1 d . . . H47A H 0.4979 0.5662 0.0478 0.061 Uiso 1 1 calc R . . H47B H 0.5619 0.5791 0.0249 0.061 Uiso 1 1 calc R . . H47C H 0.4912 0.6085 0.0112 0.061 Uiso 1 1 calc R . . C48 C 0.45350(16) 0.9262(2) 0.03697(8) 0.0582(8) Uani 1 1 d . . . H48A H 0.4647 0.9432 0.0140 0.087 Uiso 1 1 calc R . . H48B H 0.4594 0.9774 0.0518 0.087 Uiso 1 1 calc R . . H48C H 0.4075 0.9066 0.0378 0.087 Uiso 1 1 calc R . . C49 C 0.64816(15) 0.81826(18) 0.10367(7) 0.0463(7) Uani 1 1 d . . . H49A H 0.6506 0.7726 0.1211 0.070 Uiso 1 1 calc R . . H49B H 0.6421 0.8766 0.1141 0.070 Uiso 1 1 calc R . . H49C H 0.6891 0.8182 0.0907 0.070 Uiso 1 1 calc R . . N01 N 0.57245(9) 0.25923(12) 0.11572(5) 0.0261(4) Uani 1 1 d . . . Si1 Si 0.61275(3) 0.18741(4) 0.141346(16) 0.02676(15) Uani 1 1 d . . . Si2 Si 0.56789(3) 0.24852(4) 0.073301(16) 0.02937(16) Uani 1 1 d . . . C01 C 0.60112(15) 0.34911(19) 0.05145(6) 0.0430(7) Uani 1 1 d . . . H01A H 0.5771 0.4019 0.0590 0.064 Uiso 1 1 calc R . . H01B H 0.5956 0.3422 0.0272 0.064 Uiso 1 1 calc R . . H01C H 0.6480 0.3558 0.0567 0.064 Uiso 1 1 calc R . . C02 C 0.61704(18) 0.1535(2) 0.05509(7) 0.0585(9) Uani 1 1 d . . . H02A H 0.6622 0.1557 0.0637 0.088 Uiso 1 1 calc R . . H02B H 0.6178 0.1585 0.0307 0.088 Uiso 1 1 calc R . . H02C H 0.5966 0.0971 0.0615 0.088 Uiso 1 1 calc R . . C03 C 0.48095(15) 0.2318(2) 0.05912(8) 0.0553(8) Uani 1 1 d . . . H03A H 0.4611 0.1829 0.0717 0.083 Uiso 1 1 calc R . . H03B H 0.4805 0.2176 0.0352 0.083 Uiso 1 1 calc R . . H03C H 0.4557 0.2863 0.0630 0.083 Uiso 1 1 calc R . . C04 C 0.59824(12) 0.21761(16) 0.18625(6) 0.0316(5) Uani 1 1 d . . . H04A H 0.6200 0.2742 0.1912 0.047 Uiso 1 1 calc R . . H04B H 0.6164 0.1711 0.2007 0.047 Uiso 1 1 calc R . . H04C H 0.5508 0.2233 0.1903 0.047 Uiso 1 1 calc R . . C05 C 0.58623(17) 0.06848(17) 0.13649(8) 0.0505(8) Uani 1 1 d . . . H05A H 0.5383 0.0659 0.1338 0.076 Uiso 1 1 calc R . . H05B H 0.5991 0.0348 0.1564 0.076 Uiso 1 1 calc R . . H05C H 0.6075 0.0428 0.1167 0.076 Uiso 1 1 calc R . . C06 C 0.70489(13) 0.1908(2) 0.13679(7) 0.0437(7) Uani 1 1 d . . . H06A H 0.7170 0.1754 0.1138 0.066 Uiso 1 1 calc R . . H06B H 0.7249 0.1481 0.1522 0.066 Uiso 1 1 calc R . . H06C H 0.7209 0.2506 0.1420 0.066 Uiso 1 1 calc R . . N02 N 0.46535(9) 0.65858(12) 0.15984(5) 0.0239(4) Uani 1 1 d . . . Si3 Si 0.38403(3) 0.66507(4) 0.149153(17) 0.02744(16) Uani 1 1 d . . . Si4 Si 0.50435(3) 0.73037(4) 0.185843(17) 0.02844(16) Uani 1 1 d . . . C07 C 0.33819(12) 0.56037(18) 0.15971(8) 0.0440(7) Uani 1 1 d . . . H07A H 0.3580 0.5103 0.1477 0.066 Uiso 1 1 calc R . . H07B H 0.2920 0.5666 0.1531 0.066 Uiso 1 1 calc R . . H07C H 0.3407 0.5497 0.1839 0.066 Uiso 1 1 calc R . . C08 C 0.37363(14) 0.6857(2) 0.10350(7) 0.0506(8) Uani 1 1 d . . . H08A H 0.3950 0.7418 0.0975 0.076 Uiso 1 1 calc R . . H08B H 0.3266 0.6890 0.0981 0.076 Uiso 1 1 calc R . . H08C H 0.3938 0.6371 0.0909 0.076 Uiso 1 1 calc R . . C09 C 0.33661(13) 0.75573(19) 0.17088(8) 0.0459(7) Uani 1 1 d . . . H09A H 0.3415 0.7493 0.1951 0.069 Uiso 1 1 calc R . . H09B H 0.2899 0.7514 0.1649 0.069 Uiso 1 1 calc R . . H09C H 0.3538 0.8137 0.1639 0.069 Uiso 1 1 calc R . . C010 C 0.50469(16) 0.84886(18) 0.17113(9) 0.0584(9) Uani 1 1 d . . . H01D H 0.5206 0.8514 0.1480 0.088 Uiso 1 1 calc R . . H01E H 0.5337 0.8841 0.1855 0.088 Uiso 1 1 calc R . . H01F H 0.4599 0.8729 0.1722 0.088 Uiso 1 1 calc R . . C011 C 0.47117(15) 0.7311(2) 0.22950(7) 0.0539(8) Uani 1 1 d . . . H01G H 0.4284 0.7613 0.2298 0.081 Uiso 1 1 calc R . . H01H H 0.5020 0.7625 0.2442 0.081 Uiso 1 1 calc R . . H01I H 0.4658 0.6699 0.2373 0.081 Uiso 1 1 calc R . . C012 C 0.59326(12) 0.69892(16) 0.19102(7) 0.0365(6) Uani 1 1 d . . . H01J H 0.5962 0.6401 0.2014 0.055 Uiso 1 1 calc R . . H01K H 0.6153 0.7427 0.2053 0.055 Uiso 1 1 calc R . . H01L H 0.6147 0.6975 0.1691 0.055 Uiso 1 1 calc R . . C1' C 0.25168(12) 0.51167(16) 0.25995(7) 0.0355(6) Uani 1 1 d . . . C2' C 0.29113(12) 0.49407(17) 0.28751(7) 0.0361(6) Uani 1 1 d . . . H2' H 0.3155 0.5410 0.2975 0.043 Uiso 1 1 calc R . . C3' C 0.29557(12) 0.40918(17) 0.30074(6) 0.0354(6) Uani 1 1 d . . . H3' H 0.3228 0.3983 0.3196 0.042 Uiso 1 1 calc R . . C4' C 0.26040(12) 0.34054(16) 0.28649(6) 0.0344(6) Uani 1 1 d . . . H4' H 0.2632 0.2823 0.2955 0.041 Uiso 1 1 calc R . . C5' C 0.22117(12) 0.35701(17) 0.25906(7) 0.0346(6) Uani 1 1 d . . . H5' H 0.1969 0.3100 0.2492 0.041 Uiso 1 1 calc R . . C6' C 0.21700(12) 0.44186(17) 0.24581(7) 0.0370(6) Uani 1 1 d . . . H6' H 0.1900 0.4523 0.2268 0.044 Uiso 1 1 calc R . . C7' C 0.24643(18) 0.60431(19) 0.24586(9) 0.0594(9) Uani 1 1 d . . . H7'1 H 0.2113 0.6366 0.2575 0.089 Uiso 1 1 calc R . . H7'2 H 0.2362 0.6011 0.2219 0.089 Uiso 1 1 calc R . . H7'3 H 0.2884 0.6354 0.2490 0.089 Uiso 1 1 calc R . . C1S C 0.2710(3) 0.5932(7) 0.01695(18) 0.0530(18) Uiso 0.50 1 d PD A 1 C2S C 0.2070(4) 0.5753(6) 0.0052(2) 0.083(2) Uiso 0.50 1 d PD A 1 H2SA H 0.1947 0.5163 -0.0004 0.099 Uiso 0.50 1 calc PR A 1 C3S C 0.1632(5) 0.6421(6) 0.0018(2) 0.083(3) Uiso 0.50 1 d PD A 1 H3SA H 0.1211 0.6314 -0.0078 0.099 Uiso 0.50 1 calc PR A 1 C4S C 0.1805(4) 0.7279(5) 0.0126(2) 0.077(2) Uiso 0.50 1 d PD A 1 H4SA H 0.1473 0.7724 0.0129 0.093 Uiso 0.50 1 calc PR A 1 C5S C 0.2455(4) 0.7517(6) 0.0233(2) 0.074(2) Uiso 0.50 1 d PD A 1 H5SA H 0.2589 0.8102 0.0290 0.089 Uiso 0.50 1 calc PR A 1 C6S C 0.2849(4) 0.6801(6) 0.0243(2) 0.063(2) Uiso 0.50 1 d PD A 1 H6SA H 0.3289 0.6915 0.0310 0.076 Uiso 0.50 1 calc PR A 1 C7S C 0.3196(6) 0.5180(7) 0.0195(3) 0.091(3) Uiso 0.50 1 d PD A 1 H7SA H 0.3529 0.5323 0.0365 0.136 Uiso 0.50 1 calc PR A 1 H7SB H 0.3412 0.5093 -0.0022 0.136 Uiso 0.50 1 calc PR A 1 H7SC H 0.2965 0.4635 0.0259 0.136 Uiso 0.50 1 calc PR A 1 C1SA C 0.2755(4) 0.5549(6) 0.01680(18) 0.056(2) Uiso 0.50 1 d PD B 2 C2SA C 0.2190(3) 0.5205(5) 0.00203(16) 0.0596(17) Uiso 0.50 1 d PD B 2 H2SB H 0.2149 0.4587 -0.0023 0.072 Uiso 0.50 1 calc PR B 2 C3SA C 0.1692(4) 0.5781(5) -0.00615(19) 0.071(2) Uiso 0.50 1 d PD B 2 H3SB H 0.1319 0.5550 -0.0175 0.086 Uiso 0.50 1 calc PR B 2 C4SA C 0.1703(5) 0.6708(6) 0.0015(2) 0.067(3) Uiso 0.50 1 d PD B 2 H4SB H 0.1332 0.7083 -0.0018 0.080 Uiso 0.50 1 calc PR B 2 C5SA C 0.2297(4) 0.7016(6) 0.0139(2) 0.072(2) Uiso 0.50 1 d PD B 2 H5SB H 0.2356 0.7637 0.0168 0.086 Uiso 0.50 1 calc PR B 2 C6SA C 0.2810(4) 0.6450(7) 0.0223(2) 0.057(2) Uiso 0.50 1 d PD B 2 H6SB H 0.3201 0.6684 0.0319 0.069 Uiso 0.50 1 calc PR B 2 C7SA C 0.3307(5) 0.4966(8) 0.0293(3) 0.100(4) Uiso 0.50 1 d PD B 2 H7SD H 0.3429 0.5146 0.0520 0.150 Uiso 0.50 1 calc PR B 2 H7SE H 0.3689 0.5028 0.0145 0.150 Uiso 0.50 1 calc PR B 2 H7SF H 0.3161 0.4346 0.0294 0.150 Uiso 0.50 1 calc PR B 2 loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Mg1 0.0191(4) 0.0195(4) 0.0266(4) 0.0011(3) 0.0003(3) 0.0017(3) Mg2 0.0216(4) 0.0195(4) 0.0252(4) -0.0012(3) 0.0027(3) -0.0002(3) Cl1 0.0281(3) 0.0262(3) 0.0311(3) 0.0005(2) -0.0060(2) -0.0012(2) C1 0.0294(12) 0.0223(11) 0.0262(12) -0.0023(9) 0.0042(10) -0.0008(9) C2 0.0277(12) 0.0245(11) 0.0244(12) 0.0001(9) -0.0021(9) -0.0016(9) N1 0.0189(9) 0.0219(9) 0.0218(9) 0.0017(7) 0.0006(7) -0.0002(7) C3 0.0212(11) 0.0249(12) 0.0310(13) 0.0038(10) -0.0041(10) 0.0028(9) C4 0.0186(11) 0.0234(11) 0.0371(13) 0.0046(10) 0.0021(10) 0.0033(9) N11 0.0235(10) 0.0195(9) 0.0282(10) 0.0018(8) 0.0059(8) 0.0019(7) C12 0.0222(11) 0.0195(11) 0.0281(12) 0.0033(9) 0.0014(9) 0.0015(9) N13 0.0233(10) 0.0229(10) 0.0322(11) 0.0004(8) 0.0054(8) 0.0001(8) C14 0.0286(13) 0.0334(14) 0.0448(15) 0.0017(11) 0.0151(12) -0.0032(11) C15 0.0320(13) 0.0304(13) 0.0340(14) -0.0005(11) 0.0126(11) 0.0014(10) C21 0.0198(11) 0.0240(12) 0.0369(14) -0.0005(10) 0.0061(10) -0.0033(9) C22 0.0238(12) 0.0258(12) 0.0416(14) 0.0016(10) 0.0026(10) 0.0010(10) C23 0.0334(14) 0.0209(12) 0.0580(18) 0.0009(11) 0.0051(12) 0.0015(10) C24 0.0325(14) 0.0342(14) 0.0434(15) -0.0058(12) 0.0080(12) -0.0074(11) C25 0.0258(13) 0.0364(14) 0.0406(15) 0.0005(11) 0.0015(11) -0.0068(11) C26 0.0193(11) 0.0298(13) 0.0403(14) 0.0048(11) 0.0053(10) -0.0031(9) C27 0.0411(15) 0.0306(14) 0.0553(18) 0.0064(12) -0.0077(13) -0.0003(11) C28 0.062(2) 0.0432(17) 0.064(2) -0.0168(15) 0.0061(16) -0.0129(15) C29 0.0318(14) 0.0329(14) 0.0538(17) 0.0114(12) -0.0065(12) -0.0017(11) N31 0.0194(9) 0.0212(9) 0.0282(10) -0.0010(8) -0.0001(8) 0.0001(7) C32 0.0225(11) 0.0220(11) 0.0258(12) -0.0010(9) -0.0016(9) -0.0026(9) N33 0.0249(10) 0.0238(10) 0.0268(10) 0.0009(8) 0.0003(8) -0.0017(8) C34 0.0287(13) 0.0358(13) 0.0298(13) 0.0034(11) 0.0055(10) -0.0025(10) C35 0.0233(12) 0.0311(13) 0.0361(14) -0.0015(11) 0.0063(10) 0.0002(10) C41 0.0266(12) 0.0260(12) 0.0237(12) 0.0046(9) 0.0021(10) 0.0005(9) C42 0.0304(13) 0.0339(13) 0.0236(12) 0.0043(10) 0.0020(10) -0.0037(10) C43 0.0319(13) 0.0407(15) 0.0303(13) 0.0089(11) -0.0026(11) -0.0008(11) C44 0.0394(15) 0.0386(15) 0.0333(14) 0.0113(11) 0.0049(12) 0.0086(11) C45 0.0501(16) 0.0260(13) 0.0382(15) 0.0001(11) 0.0012(13) 0.0054(11) C46 0.0356(14) 0.0277(13) 0.0344(14) 0.0025(10) -0.0031(11) 0.0010(10) C47 0.0442(16) 0.0364(14) 0.0411(15) 0.0021(12) -0.0122(12) -0.0069(12) C48 0.060(2) 0.0538(19) 0.060(2) 0.0138(16) -0.0025(16) 0.0223(16) C49 0.0554(18) 0.0349(15) 0.0487(17) -0.0042(13) -0.0171(14) -0.0024(13) N01 0.0305(11) 0.0225(10) 0.0252(10) -0.0014(8) 0.0034(8) 0.0022(8) Si1 0.0296(3) 0.0203(3) 0.0304(4) -0.0017(3) 0.0021(3) 0.0028(3) Si2 0.0316(4) 0.0291(3) 0.0274(3) -0.0049(3) 0.0026(3) -0.0001(3) C01 0.0503(17) 0.0490(17) 0.0297(14) 0.0008(12) 0.0054(12) -0.0061(13) C02 0.083(2) 0.0536(19) 0.0388(17) -0.0136(14) 0.0014(16) 0.0254(17) C03 0.0423(17) 0.084(2) 0.0398(16) -0.0158(16) 0.0012(13) -0.0166(16) C04 0.0331(13) 0.0306(13) 0.0312(13) 0.0044(10) 0.0029(11) 0.0056(10) C05 0.074(2) 0.0246(14) 0.0529(18) 0.0000(12) -0.0098(16) -0.0025(13) C06 0.0340(15) 0.0524(17) 0.0447(16) -0.0036(13) 0.0045(12) 0.0106(13) N02 0.0217(9) 0.0218(9) 0.0283(10) -0.0009(8) -0.0005(8) 0.0046(7) Si3 0.0210(3) 0.0306(3) 0.0307(4) 0.0003(3) -0.0002(3) 0.0061(3) Si4 0.0269(3) 0.0226(3) 0.0359(4) -0.0042(3) -0.0006(3) 0.0014(3) C07 0.0235(13) 0.0410(15) 0.067(2) 0.0011(14) 0.0007(13) -0.0008(11) C08 0.0350(15) 0.079(2) 0.0382(16) 0.0056(15) -0.0050(12) 0.0147(15) C09 0.0287(14) 0.0497(17) 0.0593(19) -0.0060(14) -0.0004(13) 0.0154(12) C010 0.0527(19) 0.0280(15) 0.094(3) 0.0011(16) -0.0089(18) 0.0026(13) C011 0.0460(17) 0.076(2) 0.0396(17) -0.0183(15) -0.0007(14) 0.0019(16) C012 0.0302(13) 0.0271(13) 0.0522(17) -0.0049(11) -0.0078(12) -0.0019(10) C1' 0.0336(14) 0.0290(13) 0.0439(15) -0.0014(11) 0.0092(12) 0.0059(10) C2' 0.0309(14) 0.0337(14) 0.0436(16) -0.0123(12) 0.0063(12) -0.0040(11) C3' 0.0282(13) 0.0458(15) 0.0322(14) -0.0029(12) 0.0024(11) 0.0035(11) C4' 0.0309(13) 0.0311(13) 0.0411(15) 0.0023(11) 0.0122(11) 0.0045(10) C5' 0.0278(13) 0.0335(14) 0.0425(15) -0.0092(11) 0.0038(11) -0.0025(10) C6' 0.0289(13) 0.0451(15) 0.0369(15) -0.0023(12) -0.0011(11) 0.0082(11) C7' 0.072(2) 0.0344(16) 0.072(2) 0.0085(15) 0.0167(18) 0.0106(15) _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 N02 2.0105(19) . ? Mg1 N1 2.1158(19) . ? Mg1 C32 2.199(2) . ? Mg1 Cl1 2.4392(9) . ? Mg2 N01 2.0064(19) . ? Mg2 N1 2.1229(19) . ? Mg2 C12 2.193(2) . ? Mg2 Cl1 2.4384(9) . ? C1 N11 1.472(3) . ? C1 C2 1.521(3) . ? C1 H1A 0.9900 . ? C1 H1B 0.9900 . ? C2 N1 1.480(3) . ? C2 H2A 0.9900 . ? C2 H2B 0.9900 . ? N1 C3 1.484(3) . ? C3 C4 1.517(3) . ? C3 H3A 0.9900 . ? C3 H3B 0.9900 . ? C4 N31 1.475(3) . ? C4 H4A 0.9900 . ? C4 H4B 0.9900 . ? N11 C12 1.358(3) . ? N11 C15 1.384(3) . ? C12 N13 1.360(3) . ? N13 C14 1.382(3) . ? N13 C21 1.450(3) . ? C14 C15 1.336(4) . ? C14 H14 0.9500 . ? C15 H15 0.9500 . ? C21 C22 1.391(3) . ? C21 C26 1.394(3) . ? C22 C23 1.395(3) . ? C22 C27 1.507(4) . ? C23 C24 1.381(4) . ? C23 H23 0.9500 . ? C24 C25 1.385(4) . ? C24 C28 1.517(4) . ? C25 C26 1.390(3) . ? C25 H25 0.9500 . ? C26 C29 1.511(3) . ? C27 H27A 0.9800 . ? C27 H27B 0.9800 . ? C27 H27C 0.9800 . ? C28 H28A 0.9800 . ? C28 H28B 0.9800 . ? C28 H28C 0.9800 . ? C29 H29A 0.9800 . ? C29 H29B 0.9800 . ? C29 H29C 0.9800 . ? N31 C32 1.357(3) . ? N31 C35 1.377(3) . ? C32 N33 1.364(3) . ? N33 C34 1.383(3) . ? N33 C41 1.444(3) . ? C34 C35 1.336(3) . ? C34 H34 0.9500 . ? C35 H35 0.9500 . ? C41 C46 1.393(3) . ? C41 C42 1.394(3) . ? C42 C43 1.392(3) . ? C42 C47 1.513(3) . ? C43 C44 1.384(4) . ? C43 H43 0.9500 . ? C44 C45 1.386(4) . ? C44 C48 1.505(4) . ? C45 C46 1.396(3) . ? C45 H45 0.9500 . ? C46 C49 1.506(4) . ? C47 H47A 0.9800 . ? C47 H47B 0.9800 . ? C47 H47C 0.9800 . ? C48 H48A 0.9800 . ? C48 H48B 0.9800 . ? C48 H48C 0.9800 . ? C49 H49A 0.9800 . ? C49 H49B 0.9800 . ? C49 H49C 0.9800 . ? N01 Si1 1.700(2) . ? N01 Si2 1.7058(19) . ? Si1 C04 1.875(2) . ? Si1 C06 1.880(3) . ? Si1 C05 1.881(3) . ? Si2 C03 1.871(3) . ? Si2 C01 1.875(3) . ? Si2 C02 1.890(3) . ? C01 H01A 0.9800 . ? C01 H01B 0.9800 . ? C01 H01C 0.9800 . ? C02 H02A 0.9800 . ? C02 H02B 0.9800 . ? C02 H02C 0.9800 . ? C03 H03A 0.9800 . ? C03 H03B 0.9800 . ? C03 H03C 0.9800 . ? C04 H04A 0.9800 . ? C04 H04B 0.9800 . ? C04 H04C 0.9800 . ? C05 H05A 0.9800 . ? C05 H05B 0.9800 . ? C05 H05C 0.9800 . ? C06 H06A 0.9800 . ? C06 H06B 0.9800 . ? C06 H06C 0.9800 . ? N02 Si4 1.6962(19) . ? N02 Si3 1.7082(19) . ? Si3 C08 1.863(3) . ? Si3 C07 1.879(3) . ? Si3 C09 1.883(3) . ? Si4 C011 1.871(3) . ? Si4 C012 1.878(3) . ? Si4 C010 1.879(3) . ? C07 H07A 0.9800 . ? C07 H07B 0.9800 . ? C07 H07C 0.9800 . ? C08 H08A 0.9800 . ? C08 H08B 0.9800 . ? C08 H08C 0.9800 . ? C09 H09A 0.9800 . ? C09 H09B 0.9800 . ? C09 H09C 0.9800 . ? C010 H01D 0.9800 . ? C010 H01E 0.9800 . ? C010 H01F 0.9800 . ? C011 H01G 0.9800 . ? C011 H01H 0.9800 . ? C011 H01I 0.9800 . ? C012 H01J 0.9800 . ? C012 H01K 0.9800 . ? C012 H01L 0.9800 . ? C1' C6' 1.386(4) . ? C1' C2' 1.388(4) . ? C1' C7' 1.509(4) . ? C2' C3' 1.387(4) . ? C2' H2' 0.9500 . ? C3' C4' 1.380(4) . ? C3' H3' 0.9500 . ? C4' C5' 1.378(4) . ? C4' H4' 0.9500 . ? C5' C6' 1.386(4) . ? C5' H5' 0.9500 . ? C6' H6' 0.9500 . ? C7' H7'1 0.9800 . ? C7' H7'2 0.9800 . ? C7' H7'3 0.9800 . ? C1S C6S 1.372(11) . ? C1S C2S 1.408(10) . ? C1S C7S 1.505(11) . ? C2S C3S 1.351(11) . ? C2S H2SA 0.9500 . ? C3S C4S 1.407(7) . ? C3S H3SA 0.9500 . ? C4S C5S 1.433(10) . ? C4S H4SA 0.9500 . ? C5S C6S 1.342(10) . ? C5S H5SA 0.9500 . ? C6S H6SA 0.9500 . ? C7S H7SA 0.9800 . ? C7S H7SB 0.9800 . ? C7S H7SC 0.9800 . ? C1SA C6SA 1.380(10) . ? C1SA C2SA 1.391(9) . ? C1SA C7SA 1.508(12) . ? C2SA C3SA 1.371(10) . ? C2SA H2SB 0.9500 . ? C3SA C4SA 1.430(7) . ? C3SA H3SB 0.9500 . ? C4SA C5SA 1.385(11) . ? C4SA H4SB 0.9500 . ? C5SA C6SA 1.387(10) . ? C5SA H5SB 0.9500 . ? C6SA H6SB 0.9500 . ? C7SA H7SD 0.9800 . ? C7SA H7SE 0.9800 . ? C7SA H7SF 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 N02 Mg1 N1 122.74(8) . . ? N02 Mg1 C32 127.44(8) . . ? N1 Mg1 C32 94.75(8) . . ? N02 Mg1 Cl1 115.71(6) . . ? N1 Mg1 Cl1 90.80(6) . . ? C32 Mg1 Cl1 97.11(6) . . ? N01 Mg2 N1 122.91(8) . . ? N01 Mg2 C12 124.97(8) . . ? N1 Mg2 C12 95.11(8) . . ? N01 Mg2 Cl1 115.61(6) . . ? N1 Mg2 Cl1 90.65(5) . . ? C12 Mg2 Cl1 100.40(6) . . ? Mg2 Cl1 Mg1 81.34(3) . . ? N11 C1 C2 115.45(18) . . ? N11 C1 H1A 108.4 . . ? C2 C1 H1A 108.4 . . ? N11 C1 H1B 108.4 . . ? C2 C1 H1B 108.4 . . ? H1A C1 H1B 107.5 . . ? N1 C2 C1 114.91(18) . . ? N1 C2 H2A 108.5 . . ? C1 C2 H2A 108.5 . . ? N1 C2 H2B 108.5 . . ? C1 C2 H2B 108.5 . . ? H2A C2 H2B 107.5 . . ? C2 N1 C3 105.83(17) . . ? C2 N1 Mg1 117.07(13) . . ? C3 N1 Mg1 110.45(13) . . ? C2 N1 Mg2 110.60(13) . . ? C3 N1 Mg2 116.05(13) . . ? Mg1 N1 Mg2 97.17(8) . . ? N1 C3 C4 115.52(18) . . ? N1 C3 H3A 108.4 . . ? C4 C3 H3A 108.4 . . ? N1 C3 H3B 108.4 . . ? C4 C3 H3B 108.4 . . ? H3A C3 H3B 107.5 . . ? N31 C4 C3 115.92(18) . . ? N31 C4 H4A 108.3 . . ? C3 C4 H4A 108.3 . . ? N31 C4 H4B 108.3 . . ? C3 C4 H4B 108.3 . . ? H4A C4 H4B 107.4 . . ? C12 N11 C15 111.59(19) . . ? C12 N11 C1 126.28(18) . . ? C15 N11 C1 122.00(18) . . ? N11 C12 N13 103.18(18) . . ? N11 C12 Mg2 120.38(15) . . ? N13 C12 Mg2 136.16(16) . . ? C12 N13 C14 111.87(19) . . ? C12 N13 C21 126.11(19) . . ? C14 N13 C21 122.01(19) . . ? C15 C14 N13 106.4(2) . . ? C15 C14 H14 126.8 . . ? N13 C14 H14 126.8 . . ? C14 C15 N11 106.9(2) . . ? C14 C15 H15 126.5 . . ? N11 C15 H15 126.5 . . ? C22 C21 C26 122.2(2) . . ? C22 C21 N13 118.9(2) . . ? C26 C21 N13 118.8(2) . . ? C21 C22 C23 117.5(2) . . ? C21 C22 C27 122.2(2) . . ? C23 C22 C27 120.3(2) . . ? C24 C23 C22 122.1(2) . . ? C24 C23 H23 118.9 . . ? C22 C23 H23 118.9 . . ? C23 C24 C25 118.5(2) . . ? C23 C24 C28 121.1(2) . . ? C25 C24 C28 120.4(3) . . ? C24 C25 C26 121.9(2) . . ? C24 C25 H25 119.0 . . ? C26 C25 H25 119.0 . . ? C25 C26 C21 117.8(2) . . ? C25 C26 C29 120.2(2) . . ? C21 C26 C29 122.0(2) . . ? C22 C27 H27A 109.5 . . ? C22 C27 H27B 109.5 . . ? H27A C27 H27B 109.5 . . ? C22 C27 H27C 109.5 . . ? H27A C27 H27C 109.5 . . ? H27B C27 H27C 109.5 . . ? C24 C28 H28A 109.5 . . ? C24 C28 H28B 109.5 . . ? H28A C28 H28B 109.5 . . ? C24 C28 H28C 109.5 . . ? H28A C28 H28C 109.5 . . ? H28B C28 H28C 109.5 . . ? C26 C29 H29A 109.5 . . ? C26 C29 H29B 109.5 . . ? H29A C29 H29B 109.5 . . ? C26 C29 H29C 109.5 . . ? H29A C29 H29C 109.5 . . ? H29B C29 H29C 109.5 . . ? C32 N31 C35 111.65(19) . . ? C32 N31 C4 125.22(18) . . ? C35 N31 C4 123.00(18) . . ? N31 C32 N33 103.26(18) . . ? N31 C32 Mg1 121.16(15) . . ? N33 C32 Mg1 134.58(16) . . ? C32 N33 C34 111.53(19) . . ? C32 N33 C41 124.17(18) . . ? C34 N33 C41 124.26(19) . . ? C35 C34 N33 106.4(2) . . ? C35 C34 H34 126.8 . . ? N33 C34 H34 126.8 . . ? C34 C35 N31 107.1(2) . . ? C34 C35 H35 126.4 . . ? N31 C35 H35 126.4 . . ? C46 C41 C42 122.1(2) . . ? C46 C41 N33 119.0(2) . . ? C42 C41 N33 119.0(2) . . ? C43 C42 C41 117.6(2) . . ? C43 C42 C47 120.7(2) . . ? C41 C42 C47 121.7(2) . . ? C44 C43 C42 122.4(2) . . ? C44 C43 H43 118.8 . . ? C42 C43 H43 118.8 . . ? C43 C44 C45 118.1(2) . . ? C43 C44 C48 120.8(3) . . ? C45 C44 C48 121.1(3) . . ? C44 C45 C46 122.1(2) . . ? C44 C45 H45 119.0 . . ? C46 C45 H45 119.0 . . ? C41 C46 C45 117.7(2) . . ? C41 C46 C49 121.5(2) . . ? C45 C46 C49 120.7(2) . . ? C42 C47 H47A 109.5 . . ? C42 C47 H47B 109.5 . . ? H47A C47 H47B 109.5 . . ? C42 C47 H47C 109.5 . . ? H47A C47 H47C 109.5 . . ? H47B C47 H47C 109.5 . . ? C44 C48 H48A 109.5 . . ? C44 C48 H48B 109.5 . . ? H48A C48 H48B 109.5 . . ? C44 C48 H48C 109.5 . . ? H48A C48 H48C 109.5 . . ? H48B C48 H48C 109.5 . . ? C46 C49 H49A 109.5 . . ? C46 C49 H49B 109.5 . . ? H49A C49 H49B 109.5 . . ? C46 C49 H49C 109.5 . . ? H49A C49 H49C 109.5 . . ? H49B C49 H49C 109.5 . . ? Si1 N01 Si2 124.41(11) . . ? Si1 N01 Mg2 115.59(10) . . ? Si2 N01 Mg2 119.75(10) . . ? N01 Si1 C04 110.31(10) . . ? N01 Si1 C06 113.79(12) . . ? C04 Si1 C06 104.03(12) . . ? N01 Si1 C05 113.97(12) . . ? C04 Si1 C05 106.55(13) . . ? C06 Si1 C05 107.50(14) . . ? N01 Si2 C03 111.41(12) . . ? N01 Si2 C01 111.54(11) . . ? C03 Si2 C01 107.87(15) . . ? N01 Si2 C02 115.20(12) . . ? C03 Si2 C02 106.24(16) . . ? C01 Si2 C02 104.04(15) . . ? Si2 C01 H01A 109.5 . . ? Si2 C01 H01B 109.5 . . ? H01A C01 H01B 109.5 . . ? Si2 C01 H01C 109.5 . . ? H01A C01 H01C 109.5 . . ? H01B C01 H01C 109.5 . . ? Si2 C02 H02A 109.5 . . ? Si2 C02 H02B 109.5 . . ? H02A C02 H02B 109.5 . . ? Si2 C02 H02C 109.5 . . ? H02A C02 H02C 109.5 . . ? H02B C02 H02C 109.5 . . ? Si2 C03 H03A 109.5 . . ? Si2 C03 H03B 109.5 . . ? H03A C03 H03B 109.5 . . ? Si2 C03 H03C 109.5 . . ? H03A C03 H03C 109.5 . . ? H03B C03 H03C 109.5 . . ? Si1 C04 H04A 109.5 . . ? Si1 C04 H04B 109.5 . . ? H04A C04 H04B 109.5 . . ? Si1 C04 H04C 109.5 . . ? H04A C04 H04C 109.5 . . ? H04B C04 H04C 109.5 . . ? Si1 C05 H05A 109.5 . . ? Si1 C05 H05B 109.5 . . ? H05A C05 H05B 109.5 . . ? Si1 C05 H05C 109.5 . . ? H05A C05 H05C 109.5 . . ? H05B C05 H05C 109.5 . . ? Si1 C06 H06A 109.5 . . ? Si1 C06 H06B 109.5 . . ? H06A C06 H06B 109.5 . . ? Si1 C06 H06C 109.5 . . ? H06A C06 H06C 109.5 . . ? H06B C06 H06C 109.5 . . ? Si4 N02 Si3 124.61(11) . . ? Si4 N02 Mg1 115.91(10) . . ? Si3 N02 Mg1 119.32(10) . . ? N02 Si3 C08 111.36(11) . . ? N02 Si3 C07 111.99(11) . . ? C08 Si3 C07 107.69(15) . . ? N02 Si3 C09 114.85(11) . . ? C08 Si3 C09 105.83(14) . . ? C07 Si3 C09 104.59(13) . . ? N02 Si4 C011 114.04(12) . . ? N02 Si4 C012 110.82(10) . . ? C011 Si4 C012 104.17(13) . . ? N02 Si4 C010 114.55(13) . . ? C011 Si4 C010 106.73(16) . . ? C012 Si4 C010 105.70(13) . . ? Si3 C07 H07A 109.5 . . ? Si3 C07 H07B 109.5 . . ? H07A C07 H07B 109.5 . . ? Si3 C07 H07C 109.5 . . ? H07A C07 H07C 109.5 . . ? H07B C07 H07C 109.5 . . ? Si3 C08 H08A 109.5 . . ? Si3 C08 H08B 109.5 . . ? H08A C08 H08B 109.5 . . ? Si3 C08 H08C 109.5 . . ? H08A C08 H08C 109.5 . . ? H08B C08 H08C 109.5 . . ? Si3 C09 H09A 109.5 . . ? Si3 C09 H09B 109.5 . . ? H09A C09 H09B 109.5 . . ? Si3 C09 H09C 109.5 . . ? H09A C09 H09C 109.5 . . ? H09B C09 H09C 109.5 . . ? Si4 C010 H01D 109.5 . . ? Si4 C010 H01E 109.5 . . ? H01D C010 H01E 109.5 . . ? Si4 C010 H01F 109.5 . . ? H01D C010 H01F 109.5 . . ? H01E C010 H01F 109.5 . . ? Si4 C011 H01G 109.5 . . ? Si4 C011 H01H 109.5 . . ? H01G C011 H01H 109.5 . . ? Si4 C011 H01I 109.5 . . ? H01G C011 H01I 109.5 . . ? H01H C011 H01I 109.5 . . ? Si4 C012 H01J 109.5 . . ? Si4 C012 H01K 109.5 . . ? H01J C012 H01K 109.5 . . ? Si4 C012 H01L 109.5 . . ? H01J C012 H01L 109.5 . . ? H01K C012 H01L 109.5 . . ? C6' C1' C2' 118.2(2) . . ? C6' C1' C7' 120.9(3) . . ? C2' C1' C7' 120.9(3) . . ? C3' C2' C1' 121.1(2) . . ? C3' C2' H2' 119.4 . . ? C1' C2' H2' 119.4 . . ? C4' C3' C2' 120.0(2) . . ? C4' C3' H3' 120.0 . . ? C2' C3' H3' 120.0 . . ? C5' C4' C3' 119.5(2) . . ? C5' C4' H4' 120.2 . . ? C3' C4' H4' 120.2 . . ? C4' C5' C6' 120.4(2) . . ? C4' C5' H5' 119.8 . . ? C6' C5' H5' 119.8 . . ? C1' C6' C5' 120.8(2) . . ? C1' C6' H6' 119.6 . . ? C5' C6' H6' 119.6 . . ? C1' C7' H7'1 109.5 . . ? C1' C7' H7'2 109.5 . . ? H7'1 C7' H7'2 109.5 . . ? C1' C7' H7'3 109.5 . . ? H7'1 C7' H7'3 109.5 . . ? H7'2 C7' H7'3 109.5 . . ? C6S C1S C2S 116.3(8) . . ? C6S C1S C7S 124.7(8) . . ? C2S C1S C7S 119.0(10) . . ? C3S C2S C1S 120.0(9) . . ? C3S C2S H2SA 120.0 . . ? C1S C2S H2SA 120.0 . . ? C2S C3S C4S 119.2(10) . . ? C2S C3S H3SA 120.4 . . ? C4S C3S H3SA 120.4 . . ? C3S C4S C5S 123.5(9) . . ? C3S C4S H4SA 118.3 . . ? C5S C4S H4SA 118.3 . . ? C6S C5S C4S 110.9(8) . . ? C6S C5S H5SA 124.6 . . ? C4S C5S H5SA 124.6 . . ? C5S C6S C1S 129.7(8) . . ? C5S C6S H6SA 115.1 . . ? C1S C6S H6SA 115.1 . . ? C6SA C1SA C2SA 120.0(8) . . ? C6SA C1SA C7SA 117.4(7) . . ? C2SA C1SA C7SA 122.5(8) . . ? C3SA C2SA C1SA 118.3(8) . . ? C3SA C2SA H2SB 120.9 . . ? C1SA C2SA H2SB 120.9 . . ? C2SA C3SA C4SA 123.8(8) . . ? C2SA C3SA H3SB 118.1 . . ? C4SA C3SA H3SB 118.1 . . ? C5SA C4SA C3SA 114.7(8) . . ? C5SA C4SA H4SB 122.7 . . ? C3SA C4SA H4SB 122.7 . . ? C4SA C5SA C6SA 122.3(9) . . ? C4SA C5SA H5SB 118.8 . . ? C6SA C5SA H5SB 118.8 . . ? C1SA C6SA C5SA 120.4(9) . . ? C1SA C6SA H6SB 119.8 . . ? C5SA C6SA H6SB 119.8 . . ? C1SA C7SA H7SD 109.5 . . ? C1SA C7SA H7SE 109.5 . . ? H7SD C7SA H7SE 109.5 . . ? C1SA C7SA H7SF 109.5 . . ? H7SD C7SA H7SF 109.5 . . ? H7SE C7SA H7SF 109.5 . . ? _refine_diff_density_max 0.517 _refine_diff_density_min -0.402 _refine_diff_density_rms 0.051 _diffrn_measured_fraction_theta_max 0.898 _diffrn_reflns_theta_full 25.00 _diffrn_measured_fraction_theta_full 0.989 #===END of CIF