#------------------------------------------------------------------------------ #$Date: 2014-12-24 13:19:24 +0200 (Wed, 24 Dec 2014) $ #$Revision: 129041 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/11/60/7116096.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_7116096 loop_ _publ_author_name 'T. Kruczynski' 'P. Henke' 'T. Augenstein' 'N. Arleth' 'F. Breher' 'H. Schnockel' _publ_section_title ; From MgBr via single-electron transfer (SET) to a paramagnetic Mg(II) compound and back to Mg(I): [MgBr(L^1^)^.^]2 and [K(thf)3]2[Mg2(L^1^)2], L^1^ == RN[double bond, length as m-dash]C(Me)C(Me)[double bond, length as m-dash]NR, R == 2,6-diisopropylphenyl ; _journal_name_full Chem.Commun. _journal_page_first 15677 _journal_paper_doi 10.1039/C4cc07680J _journal_volume 50 _journal_year 2014 _chemical_formula_moiety 'C56 H80 Cl2 Mg2 N4' _chemical_formula_sum 'C56 H80 Cl2 Mg2 N4' _chemical_formula_weight 928.76 _chemical_name_systematic ; ? ; _space_group_crystal_system monoclinic _space_group_IT_number 12 _space_group_name_Hall '-C 2y' _space_group_name_H-M_alt 'C 1 2/m 1' _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary heavy _audit_creation_date 2014-09-19 _audit_creation_method ; Olex2 1.2 (compiled 2014.08.28 svn.r2986 for OlexSys, GUI svn.r4874) ; _cell_angle_alpha 90 _cell_angle_beta 123.10(3) _cell_angle_gamma 90 _cell_formula_units_Z 2 _cell_length_a 18.096(4) _cell_length_b 18.733(4) _cell_length_c 11.813(2) _cell_measurement_reflns_used 19799 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 27.25 _cell_measurement_theta_min 1.56 _cell_volume 3354.7(16) _computing_cell_refinement 'STOE X-AREA, PLATON (A.L.Spek, 2005)' _computing_data_collection 'STOE X-AREA' _computing_data_reduction 'STOE X-RED, PLATON (A.L.Spek, 2005)' _computing_molecular_graphics 'Olex2 (Dolomanov et al., 2009)' _computing_publication_material 'Olex2 (Dolomanov et al., 2009)' _computing_structure_refinement 'ShelXL (Sheldrick, 2008)' _computing_structure_solution 'ShelXS (Sheldrick, 2008)' _diffrn_ambient_temperature 150(2) _diffrn_detector 'image plate (34 cm diameter)' _diffrn_detector_area_resol_mean 6.67 _diffrn_detector_type STOE _diffrn_measured_fraction_theta_full 0.991 _diffrn_measured_fraction_theta_max 0.990 _diffrn_measurement_details ; 200 frames, detector distance = 120 mm ; _diffrn_measurement_device '2-circle goniometer' _diffrn_measurement_device_type 'STOE IPDS 2' _diffrn_measurement_method 'rotation method' _diffrn_radiation_collimation '0.5 mm diameter, multiple pinhole' _diffrn_radiation_monochromator 'plane graphite' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0553 _diffrn_reflns_av_unetI/netI 0.0323 _diffrn_reflns_laue_measured_fraction_full 0.991 _diffrn_reflns_laue_measured_fraction_max 0.990 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_h_min -22 _diffrn_reflns_limit_k_max 23 _diffrn_reflns_limit_k_min -23 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 14206 _diffrn_reflns_point_group_measured_fraction_full 0.991 _diffrn_reflns_point_group_measured_fraction_max 0.990 _diffrn_reflns_theta_full 25.242 _diffrn_reflns_theta_max 26.703 _diffrn_reflns_theta_min 1.728 _diffrn_source 'sealed X-ray tube, 12 x 0.4 mm long-fine focus' _diffrn_source_current 40 _diffrn_source_power 2.00 _diffrn_source_voltage 50 _exptl_absorpt_coefficient_mu 0.147 _exptl_absorpt_correction_type none _exptl_crystal_colour 'clear red' _exptl_crystal_colour_lustre clear _exptl_crystal_colour_primary red _exptl_crystal_density_diffrn 0.919 _exptl_crystal_description block _exptl_crystal_F_000 1004 _exptl_crystal_size_max 0.11 _exptl_crystal_size_mid 0.101 _exptl_crystal_size_min 0.086 _platon_squeeze_details ; ; _refine_diff_density_max 0.255 _refine_diff_density_min -0.260 _refine_diff_density_rms 0.045 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.069 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 153 _refine_ls_number_reflns 3630 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.069 _refine_ls_R_factor_all 0.0491 _refine_ls_R_factor_gt 0.0458 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details ; w=1/[\s^2^(Fo^2^)+(0.0963P)^2^+0.8414P] where P=(Fo^2^+2Fc^2^)/3 ; _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1467 _refine_ls_wR_factor_ref 0.1491 _reflns_Friedel_coverage 0.000 _reflns_number_gt 3230 _reflns_number_total 3630 _reflns_threshold_expression 'I > 2\s(I)' _[local]_cod_data_source_file c4cc07680j2.cif _[local]_cod_data_source_block c2m _cod_original_cell_volume 3354.7(15) _cod_database_code 7116096 _shelxl_version_number 2013-2 _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. ; _olex2_refinement_description ; 1. Fixed Uiso At 1.2 times of: All C(H) groups At 1.5 times of: All C(H,H,H) groups 2.a Ternary CH refined with riding coordinates: C7(H7), C10(H10) 2.b Aromatic/amide H refined with riding coordinates: C3(H3), C5(H5), C4(H4) 2.c Idealised Me refined as rotating group: C12(H12A,H12B,H12C), C11(H11A,H11B,H11C), C14(H14A,H14B,H14C), C9(H9A,H9B, H9C), C8(H8A,H8B,H8C) ; _shelx_res_file ; TITL c2m in C2/m #12 CELL 0.71073 18.0961 18.7326 11.8132 90 123.1 90 ZERR 2 0.0036 0.0037 0.0024 0 0.03 0 LATT 7 SYMM -X,+Y,-Z SFAC C H Cl Mg N UNIT 112 160 4 4 8 L.S. 60 PLAN 2 TEMP -123(2) BOND $H MORE -1 CONF fmap 2 acta MERG 2 OMIT -1 3 1 OMIT 1 3 0 OMIT -2 2 2 OMIT -3 3 3 REM C:/Users/me/Desktop/publikacjaMg/struktury/gotowe/mgrad/mgdabVI/c2m.h REM kl WGHT 0.096300 0.841400 FVAR 2.36388 C12 1 0.596887 0.877157 0.187077 11.00000 0.05926 0.12110 = 0.07088 0.00989 0.03144 0.02070 AFIX 137 H12A 2 0.578980 0.830803 0.202931 11.00000 -1.50000 H12B 2 0.585720 0.878051 0.096036 11.00000 -1.50000 H12C 2 0.562927 0.915156 0.195437 11.00000 -1.50000 AFIX 0 C3 1 0.746161 0.762162 0.301913 11.00000 0.06557 0.04591 = 0.06075 0.00214 0.03769 -0.01316 AFIX 43 H3 2 0.705541 0.747653 0.324683 11.00000 -1.20000 AFIX 0 C11 1 0.714462 0.889001 0.433635 11.00000 0.06388 0.09676 = 0.06855 -0.01541 0.03740 0.00619 AFIX 137 H11A 2 0.777465 0.897867 0.498495 11.00000 -1.50000 H11B 2 0.698517 0.842615 0.452745 11.00000 -1.50000 H11C 2 0.679949 0.926670 0.441541 11.00000 -1.50000 AFIX 0 C13 1 0.762325 0.961856 0.106387 11.00000 0.03231 0.03970 = 0.02828 -0.00181 0.01438 -0.00235 C1 1 0.811683 0.854373 0.241498 11.00000 0.03774 0.03294 = 0.03112 -0.00174 0.01495 -0.00454 C5 1 0.858645 0.731881 0.263153 11.00000 0.06562 0.03468 = 0.05132 -0.00174 0.02985 0.00151 AFIX 43 H5 2 0.895194 0.696834 0.259397 11.00000 -1.20000 AFIX 0 C6 1 0.866632 0.803630 0.236484 11.00000 0.04662 0.03552 = 0.03862 -0.00237 0.02054 -0.00151 C14 1 0.698441 0.920644 -0.019604 11.00000 0.05110 0.04817 = 0.03268 -0.00569 0.01299 -0.00812 AFIX 137 H14A 2 0.706692 0.869376 -0.000030 11.00000 -1.50000 H14B 2 0.709134 0.931712 -0.090569 11.00000 -1.50000 H14C 2 0.637928 0.934030 -0.050192 11.00000 -1.50000 AFIX 0 C2 1 0.751448 0.834291 0.276481 11.00000 0.04626 0.04088 = 0.04770 0.00047 0.02555 -0.00611 C9 1 1.028109 0.806744 0.321517 11.00000 0.05267 0.06259 = 0.08623 -0.00890 0.03214 0.00237 AFIX 137 H9A 2 1.035442 0.754892 0.333390 11.00000 -1.50000 H9B 2 1.038815 0.828592 0.404587 11.00000 -1.50000 H9C 2 1.070281 0.825817 0.301673 11.00000 -1.50000 AFIX 0 C7 1 0.933762 0.823870 0.203838 11.00000 0.05457 0.04065 = 0.06365 -0.00217 0.03760 0.00376 AFIX 13 H7 2 0.929785 0.876637 0.188752 11.00000 -1.20000 AFIX 0 C4 1 0.799093 0.711567 0.294474 11.00000 0.07731 0.03532 = 0.05971 0.00019 0.03768 -0.00913 AFIX 43 H4 2 0.794147 0.662734 0.311086 11.00000 -1.20000 AFIX 0 C10 1 0.694998 0.888771 0.291089 11.00000 0.05522 0.04968 = 0.07163 0.00431 0.04397 -0.00346 AFIX 13 H10 2 0.710741 0.936990 0.274072 11.00000 -1.20000 AFIX 0 C8 1 0.913235 0.787677 0.073462 11.00000 0.08252 0.08004 = 0.07108 -0.00724 0.05507 0.00258 AFIX 137 H8A 2 0.853425 0.800464 -0.000657 11.00000 -1.50000 H8B 2 0.917424 0.735769 0.085782 11.00000 -1.50000 H8C 2 0.955719 0.803636 0.051822 11.00000 -1.50000 AFIX 0 CL1 3 0.946320 1.000000 0.585242 10.50000 0.03339 0.05682 = 0.03424 0.00000 0.01552 0.00000 MG1 4 0.906305 1.000000 0.359268 10.50000 0.02912 0.03452 = 0.03059 0.00000 0.01155 0.00000 N1 5 0.820911 0.928583 0.223035 11.00000 0.03137 0.03246 = 0.03175 -0.00090 0.01470 -0.00202 HKLF 4 REM c2m in C2/m #12 REM R1 = 0.0458 for 3230 Fo > 4sig(Fo) and 0.0491 for all 3630 data REM 153 parameters refined using 0 restraints END WGHT 0.0963 0.8414 REM Highest difference peak 0.255, deepest hole -0.260, 1-sigma level 0.045 Q1 1 0.9523 1.0000 0.4996 10.50000 0.05 0.25 Q2 1 0.8628 0.7720 0.2445 11.00000 0.05 0.24 ; _shelx_res_checksum 56660 _olex2_submission_special_instructions 'No special instructions were received' loop_ _space_group_symop_operation_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -y+1/2, z' 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 C12 C 0.59689(14) 0.87716(15) 0.1871(2) 0.0859(7) Uani 1 1 d . . . H12A H 0.5790 0.8308 0.2029 0.129 Uiso 1 1 calc GR . . H12B H 0.5857 0.8781 0.0960 0.129 Uiso 1 1 calc GR . . H12C H 0.5629 0.9152 0.1954 0.129 Uiso 1 1 calc GR . . C3 C 0.74616(12) 0.76216(8) 0.30191(18) 0.0558(4) Uani 1 1 d . . . H3 H 0.7055 0.7477 0.3247 0.067 Uiso 1 1 calc R . . C11 C 0.71446(14) 0.88900(13) 0.4336(2) 0.0757(6) Uani 1 1 d . . . H11A H 0.7775 0.8979 0.4985 0.114 Uiso 1 1 calc GR . . H11B H 0.6985 0.8426 0.4527 0.114 Uiso 1 1 calc GR . . H11C H 0.6799 0.9267 0.4415 0.114 Uiso 1 1 calc GR . . C13 C 0.76233(8) 0.96186(7) 0.10639(12) 0.0346(3) Uani 1 1 d . . . C1 C 0.81168(8) 0.85437(6) 0.24150(12) 0.0359(3) Uani 1 1 d . . . C5 C 0.85864(12) 0.73188(7) 0.26315(16) 0.0516(4) Uani 1 1 d . . . H5 H 0.8952 0.6968 0.2594 0.062 Uiso 1 1 calc R . . C6 C 0.86663(9) 0.80363(7) 0.23648(14) 0.0417(3) Uani 1 1 d . . . C14 C 0.69844(11) 0.92064(8) -0.01960(14) 0.0491(4) Uani 1 1 d . . . H14A H 0.7067 0.8694 0.0000 0.074 Uiso 1 1 calc GR . . H14B H 0.7091 0.9317 -0.0906 0.074 Uiso 1 1 calc GR . . H14C H 0.6379 0.9340 -0.0502 0.074 Uiso 1 1 calc GR . . C2 C 0.75145(10) 0.83429(8) 0.27648(15) 0.0450(3) Uani 1 1 d . . . C9 C 1.02811(12) 0.80674(11) 0.3215(2) 0.0702(5) Uani 1 1 d . . . H9A H 1.0354 0.7549 0.3334 0.105 Uiso 1 1 calc GR . . H9B H 1.0388 0.8286 0.4046 0.105 Uiso 1 1 calc GR . . H9C H 1.0703 0.8258 0.3017 0.105 Uiso 1 1 calc GR . . C7 C 0.93376(11) 0.82387(8) 0.20384(17) 0.0502(4) Uani 1 1 d . . . H7 H 0.9298 0.8766 0.1888 0.060 Uiso 1 1 calc R . . C4 C 0.79909(13) 0.71157(8) 0.29447(18) 0.0573(4) Uani 1 1 d . . . H4 H 0.7941 0.6627 0.3111 0.069 Uiso 1 1 calc R . . C10 C 0.69500(11) 0.88877(9) 0.29109(19) 0.0540(4) Uani 1 1 d . . . H10 H 0.7107 0.9370 0.2741 0.065 Uiso 1 1 calc R . . C8 C 0.91324(15) 0.78768(12) 0.0735(2) 0.0711(5) Uani 1 1 d . . . H8A H 0.8534 0.8005 -0.0007 0.107 Uiso 1 1 calc GR . . H8B H 0.9174 0.7358 0.0858 0.107 Uiso 1 1 calc GR . . H8C H 0.9557 0.8036 0.0518 0.107 Uiso 1 1 calc GR . . Cl1 Cl 0.94632(3) 1.0000 0.58524(4) 0.04301(17) Uani 1 2 d S T P Mg1 Mg 0.90630(4) 1.0000 0.35927(6) 0.03388(19) Uani 1 2 d S T P N1 N 0.82091(7) 0.92858(5) 0.22304(10) 0.0332(2) Uani 1 1 d . . . 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 C12 0.0593(12) 0.1211(19) 0.0709(13) 0.0099(13) 0.0314(10) 0.0207(12) C3 0.0656(10) 0.0459(8) 0.0608(9) 0.0021(7) 0.0377(8) -0.0132(7) C11 0.0639(11) 0.0968(15) 0.0685(12) -0.0154(11) 0.0374(10) 0.0062(10) C13 0.0323(6) 0.0397(7) 0.0283(6) -0.0018(5) 0.0144(5) -0.0024(5) C1 0.0377(6) 0.0329(6) 0.0311(6) -0.0017(5) 0.0149(5) -0.0045(5) C5 0.0656(10) 0.0347(7) 0.0513(8) -0.0017(6) 0.0299(8) 0.0015(6) C6 0.0466(7) 0.0355(6) 0.0386(7) -0.0024(5) 0.0205(6) -0.0015(5) C14 0.0511(8) 0.0482(8) 0.0327(7) -0.0057(6) 0.0130(6) -0.0081(6) C2 0.0463(7) 0.0409(7) 0.0477(8) 0.0005(6) 0.0255(6) -0.0061(6) C9 0.0527(10) 0.0626(10) 0.0862(13) -0.0089(10) 0.0321(10) 0.0024(8) C7 0.0546(9) 0.0407(7) 0.0637(9) -0.0022(6) 0.0376(8) 0.0038(6) C4 0.0773(11) 0.0353(7) 0.0597(9) 0.0002(6) 0.0377(9) -0.0091(7) C10 0.0552(9) 0.0497(8) 0.0716(10) 0.0043(7) 0.0440(8) -0.0035(7) C8 0.0825(13) 0.0800(13) 0.0711(12) -0.0072(10) 0.0551(11) 0.0026(10) Cl1 0.0334(3) 0.0568(3) 0.0342(3) 0.000 0.0155(2) 0.000 Mg1 0.0291(3) 0.0345(3) 0.0306(3) 0.000 0.0115(3) 0.000 N1 0.0314(5) 0.0325(5) 0.0317(5) -0.0009(4) 0.0147(4) -0.0020(4) 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' 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' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 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 H12A C12 H12B 109.5 . . H12A C12 H12C 109.5 . . H12B C12 H12C 109.5 . . C10 C12 H12A 109.5 . . C10 C12 H12B 109.5 . . C10 C12 H12C 109.5 . . C2 C3 H3 119.4 . . C4 C3 H3 119.4 . . C4 C3 C2 121.13(15) . . H11A C11 H11B 109.5 . . H11A C11 H11C 109.5 . . H11B C11 H11C 109.5 . . C10 C11 H11A 109.5 . . C10 C11 H11B 109.5 . . C10 C11 H11C 109.5 . . C13 C13 C14 120.84(8) 6_575 . C13 C13 Mg1 75.10(3) 6_575 . C14 C13 Mg1 163.18(10) . . N1 C13 C13 117.55(7) . 6_575 N1 C13 C14 121.61(12) . . C6 C1 C2 120.75(12) . . C6 C1 N1 120.56(12) . . C2 C1 N1 118.46(12) . . C6 C5 H5 119.4 . . C4 C5 H5 119.4 . . C4 C5 C6 121.21(15) . . C1 C6 C5 118.51(14) . . C1 C6 C7 121.96(12) . . C5 C6 C7 119.53(13) . . C13 C14 H14A 109.5 . . C13 C14 H14B 109.5 . . C13 C14 H14C 109.5 . . H14A C14 H14B 109.5 . . H14A C14 H14C 109.5 . . H14B C14 H14C 109.5 . . C3 C2 C1 118.34(14) . . C3 C2 C10 119.70(14) . . C1 C2 C10 121.93(12) . . H9A C9 H9B 109.5 . . H9A C9 H9C 109.5 . . H9B C9 H9C 109.5 . . C7 C9 H9A 109.5 . . C7 C9 H9B 109.5 . . C7 C9 H9C 109.5 . . C6 C7 C9 111.60(14) . . C6 C7 H7 107.7 . . C6 C7 C8 111.02(14) . . C9 C7 H7 107.7 . . C8 C7 C9 110.92(15) . . C8 C7 H7 107.7 . . C3 C4 H4 120.0 . . C5 C4 C3 120.03(14) . . C5 C4 H4 120.0 . . C12 C10 H10 107.5 . . C11 C10 C12 110.87(16) . . C11 C10 H10 107.5 . . C2 C10 C12 111.83(16) . . C2 C10 C11 111.36(15) . . C2 C10 H10 107.5 . . C7 C8 H8A 109.5 . . C7 C8 H8B 109.5 . . C7 C8 H8C 109.5 . . H8A C8 H8B 109.5 . . H8A C8 H8C 109.5 . . H8B C8 H8C 109.5 . . Mg1 Cl1 Mg1 85.22(4) . 5_776 C13 Mg1 C13 29.80(5) 6_575 . C13 Mg1 Mg1 163.03(3) . 5_776 C13 Mg1 Mg1 163.03(3) 6_575 5_776 Cl1 Mg1 C13 138.28(4) . . Cl1 Mg1 C13 138.28(4) . 6_575 Cl1 Mg1 C13 123.32(4) 5_776 . Cl1 Mg1 C13 123.32(4) 5_776 6_575 Cl1 Mg1 Cl1 94.79(4) . 5_776 Cl1 Mg1 Mg1 47.65(3) . 5_776 Cl1 Mg1 Mg1 47.13(3) 5_776 5_776 N1 Mg1 C13 27.11(4) 6_575 6_575 N1 Mg1 C13 56.75(5) . 6_575 N1 Mg1 C13 56.75(5) 6_575 . N1 Mg1 C13 27.11(4) . . N1 Mg1 Cl1 122.22(4) . . N1 Mg1 Cl1 118.49(4) . 5_776 N1 Mg1 Cl1 118.50(4) 6_575 5_776 N1 Mg1 Cl1 122.22(4) 6_575 . N1 Mg1 Mg1 138.25(3) . 5_776 N1 Mg1 Mg1 138.25(3) 6_575 5_776 N1 Mg1 N1 83.31(7) . 6_575 C13 N1 C1 120.87(10) . . C13 N1 Mg1 110.00(8) . . C1 N1 Mg1 128.78(8) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 C12 H12A 0.9800 . C12 H12B 0.9800 . C12 H12C 0.9800 . C12 C10 1.525(3) . C3 H3 0.9500 . C3 C2 1.399(2) . C3 C4 1.384(3) . C11 H11A 0.9800 . C11 H11B 0.9800 . C11 H11C 0.9800 . C11 C10 1.520(3) . C13 C13 1.429(2) 6_575 C13 C14 1.5061(18) . C13 Mg1 2.7789(18) . C13 N1 1.3475(17) . C1 C6 1.4000(19) . C1 C2 1.4115(19) . C1 N1 1.4310(15) . C5 H5 0.9500 . C5 C6 1.4058(19) . C5 C4 1.371(3) . C6 C7 1.510(2) . C14 H14A 0.9800 . C14 H14B 0.9800 . C14 H14C 0.9800 . C2 C10 1.519(2) . C9 H9A 0.9800 . C9 H9B 0.9800 . C9 H9C 0.9800 . C9 C7 1.536(3) . C7 H7 1.0000 . C7 C8 1.531(2) . C4 H4 0.9500 . C10 H10 1.0000 . C8 H8A 0.9800 . C8 H8B 0.9800 . C8 H8C 0.9800 . Cl1 Mg1 2.3536(10) . Cl1 Mg1 2.3733(10) 5_776 Mg1 C13 2.7789(18) 6_575 Mg1 Cl1 2.3734(10) 5_776 Mg1 Mg1 3.200(2) 5_776 Mg1 N1 2.0128(12) 6_575 Mg1 N1 2.0128(12) . loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion _geom_torsion_site_symmetry_1 C3 C2 C10 C12 -65.4(2) . C3 C2 C10 C11 59.2(2) . C13 C13 N1 C1 164.73(8) 6_575 C13 C13 N1 Mg1 -9.03(9) 6_575 C1 C6 C7 C9 118.21(15) . C1 C6 C7 C8 -117.49(16) . C1 C2 C10 C12 116.44(18) . C1 C2 C10 C11 -118.90(17) . C5 C6 C7 C9 -61.62(18) . C5 C6 C7 C8 62.68(19) . C6 C1 C2 C3 -1.9(2) . C6 C1 C2 C10 176.21(14) . C6 C1 N1 C13 104.92(15) . C6 C1 N1 Mg1 -82.62(15) . C6 C5 C4 C3 -0.8(3) . C14 C13 N1 C1 -14.80(19) . C14 C13 N1 Mg1 171.45(11) . C2 C3 C4 C5 0.7(3) . C2 C1 C6 C5 1.9(2) . C2 C1 C6 C7 -177.98(13) . C2 C1 N1 C13 -80.55(16) . C2 C1 N1 Mg1 91.92(14) . C4 C3 C2 C1 0.6(2) . C4 C3 C2 C10 -177.54(16) . C4 C5 C6 C1 -0.5(2) . C4 C5 C6 C7 179.34(15) . Mg1 C13 N1 C1 173.76(15) . N1 C1 C6 C5 176.27(12) . N1 C1 C6 C7 -3.6(2) . N1 C1 C2 C3 -176.46(13) . N1 C1 C2 C10 1.7(2) . 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 1 -0.034 0.000 -0.034 400.7 -1.5 2 0.000 0.500 0.000 14.9 -0.7 3 0.304 0.500 -0.196 400.7 -1.5 4 0.500 0.000 0.000 14.9 -0.7