#------------------------------------------------------------------------------
#$Date: 2016-03-21 13:48:43 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178702 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/13/4081391.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_4081391
loop_
_publ_author_name
'Arrowsmith, Merle'
'Crimmin, Mark R.'
'Hill, Michael S.'
'Lomas, Sarah L.'
'MacDougall, Dugald J.'
'Mahon, Mary F.'
_publ_section_title
;
 Catalytic and Stoichiometric Cumulene Formation within Dimeric Group 2
 Acetylides
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              4961
_journal_paper_doi               10.1021/om400678d
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C70 H100 Mg2 N4, C6 H6'
_chemical_formula_sum            'C76 H106 Mg2 N4'
_chemical_formula_weight         1124.27
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.953(1)
_cell_angle_beta                 111.744(2)
_cell_angle_gamma                111.494(2)
_cell_formula_units_Z            1
_cell_length_a                   11.9988(3)
_cell_length_b                   13.0488(4)
_cell_length_c                   13.3379(4)
_cell_measurement_reflns_used    57010
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     1711.66(10)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction
;
 DENZO-SCALEPACK Z. Otwinowski and W. Minor, " 
 Processing of X-ray Diffraction Data Collected in Oscillation Mode ", 
 Methods in Enzymology, Volume 276: Macromolecular Crystallography, 
 part A, p.307-326, 1997,C.W. Carter, Jr. & R. M. Sweet, Eds., Academic Press.
;
_computing_molecular_graphics
'ORTEP3 for Windows - Farrugia, L. J. J. Appl. Crystallogr. 1997, 30, 565'
_computing_publication_material
;
 'WinGX publication routines, Farrugia, 
 L. J., J. Appl. Crystallogr., 1999, 32, 837-838
;
_computing_structure_refinement
;
 Sheldrick GM (2008) Acta Crystallogr A64:112--122 and 
 C. B. Hübschle, G. M. Sheldrick and B. Dittrich
 ShelXle: a Qt graphical user interface for SHELXL
 J. Appl. Cryst., 44, (2011) 1281-1284.
;
_computing_structure_solution
; 
 SIR97- Altomare A., Burla M.C., Camalli M., Cascarano G.L., Giacovazzo C. , 
 Guagliardi A., Moliterni A.G.G., Polidori G.,Spagna R. 
 (1999) J. Appl. Cryst. 32, 115-119
;
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '2.0 degree images with φ andω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1033
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            29972
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.54
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_T_max  0.982
_exptl_absorpt_correction_T_min  0.868
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements 
 Sortav (Blessing 1995)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.091
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             614
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.682
_refine_diff_density_min         -1.015
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       0.059(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     385
_refine_ls_number_reflns         29972
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          0.1416
_refine_ls_R_factor_gt           0.1226
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1161P)²+3.9979P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2951
_refine_ls_wR_factor_ref         0.3105
_reflns_number_gt                23983
_reflns_number_total             29972
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400678d_si_002.cif
_cod_data_source_block           k08msh63-Cpd-1
_cod_original_cell_volume        1711.65(8)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4081391
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mg1 Mg 0.85027(7) 0.40177(7) -0.09369(6) 0.0265(2) Uani 1 1 d .
N1 N 0.71529(19) 0.24811(17) -0.09224(16) 0.0292(4) Uani 1 1 d .
N2 N 0.7161(2) 0.39129(17) -0.25024(16) 0.0294(4) Uani 1 1 d .
C1 C 0.4832(3) 0.1015(3) -0.1447(3) 0.0467(7) Uani 1 1 d .
H1A H 0.5004 0.0348 -0.1610 0.070 Uiso 1 1 calc R
H1B H 0.3912 0.0827 -0.1985 0.070 Uiso 1 1 calc R
H1C H 0.4939 0.1197 -0.0669 0.070 Uiso 1 1 calc R
C2 C 0.5833(2) 0.2065(2) -0.1567(2) 0.0329(6) Uani 1 1 d .
C3 C 0.5247(2) 0.2498(2) -0.2417(2) 0.0348(6) Uani 1 1 d .
H3 H 0.4305 0.2231 -0.2693 0.041(7) Uiso 1 1 calc R
C4 C 0.5830(2) 0.3255(2) -0.2918(2) 0.0327(6) Uani 1 1 d .
C5 C 0.4851(3) 0.3281(3) -0.4010(2) 0.0469(7) Uani 1 1 d .
H5A H 0.4962 0.4075 -0.3929 0.070 Uiso 1 1 calc R
H5B H 0.3929 0.2764 -0.4175 0.070 Uiso 1 1 calc R
H5C H 0.5028 0.3021 -0.4635 0.070 Uiso 1 1 calc R
C6 C 0.7569(2) 0.1807(2) -0.0227(2) 0.0315(5) Uani 1 1 d .
C7 C 0.7933(2) 0.1004(2) -0.0657(2) 0.0351(6) Uani 1 1 d .
C8 C 0.8251(3) 0.0295(2) -0.0017(2) 0.0410(6) Uani 1 1 d .
H8 H 0.8481 -0.0264 -0.0304 0.049 Uiso 1 1 calc R
C9 C 0.8237(3) 0.0393(2) 0.1020(2) 0.0435(7) Uani 1 1 d .
H9 H 0.8432 -0.0107 0.1434 0.052 Uiso 1 1 calc R
C10 C 0.7938(3) 0.1226(2) 0.1451(2) 0.0406(6) Uani 1 1 d .
H10 H 0.7960 0.1310 0.2178 0.049 Uiso 1 1 calc R
C11 C 0.7603(2) 0.1945(2) 0.0845(2) 0.0352(6) Uani 1 1 d .
C12 C 0.7966(3) 0.0889(2) -0.1794(2) 0.0437(7) Uani 1 1 d .
H12 H 0.8105 0.1647 -0.1940 0.052 Uiso 1 1 calc R
C13 C 0.6654(4) -0.0034(4) -0.2767(3) 0.0803(12) Uani 1 1 d .
H13A H 0.6479 -0.0791 -0.2648 0.120 Uiso 1 1 calc R
H13B H 0.6712 -0.0058 -0.3483 0.120 Uiso 1 1 calc R
H13C H 0.5920 0.0148 -0.2802 0.120 Uiso 1 1 calc R
C14 C 0.9121(3) 0.0669(3) -0.1788(3) 0.0608(9) Uani 1 1 d .
H14A H 0.9959 0.1234 -0.1120 0.091 Uiso 1 1 calc R
H14B H 0.9202 0.0748 -0.2481 0.091 Uiso 1 1 calc R
H14C H 0.8949 -0.0118 -0.1760 0.091 Uiso 1 1 calc R
C15 C 0.7297(3) 0.2856(2) 0.1372(2) 0.0397(6) Uani 1 1 d .
H15 H 0.6991 0.3231 0.0792 0.048 Uiso 1 1 calc R
C16 C 0.6171(3) 0.2333(3) 0.1714(3) 0.0614(9) Uani 1 1 d .
H16A H 0.6464 0.1991 0.2311 0.092 Uiso 1 1 calc R
H16B H 0.5359 0.1729 0.1049 0.092 Uiso 1 1 calc R
H16C H 0.5974 0.2944 0.2001 0.092 Uiso 1 1 calc R
C17 C 0.8550(3) 0.3787(3) 0.2394(3) 0.0491(7) Uani 1 1 d .
H17A H 0.8365 0.4416 0.2660 0.074 Uiso 1 1 calc R
H17B H 0.9277 0.4094 0.2182 0.074 Uiso 1 1 calc R
H17C H 0.8821 0.3455 0.3004 0.074 Uiso 1 1 calc R
C18 C 0.7568(2) 0.4505(2) -0.32432(19) 0.0310(6) Uani 1 1 d .
C19 C 0.7608(2) 0.5598(2) -0.3213(2) 0.0356(6) Uani 1 1 d .
C20 C 0.7958(3) 0.6117(3) -0.3986(2) 0.0461(7) Uani 1 1 d .
H26 H 0.7993 0.6855 -0.3989 0.055 Uiso 1 1 calc R
C21 C 0.8249(3) 0.5554(3) -0.4736(2) 0.0506(8) Uani 1 1 d .
H21 H 0.8468 0.5905 -0.5260 0.061 Uiso 1 1 calc R
C22 C 0.8228(3) 0.4493(3) -0.4736(2) 0.0500(7) Uani 1 1 d .
H28 H 0.8438 0.4125 -0.5257 0.060 Uiso 1 1 calc R
C23 C 0.7905(3) 0.3951(2) -0.3990(2) 0.0404(6) Uani 1 1 d .
C24 C 0.7319(3) 0.6242(2) -0.2386(2) 0.0398(6) Uani 1 1 d .
H24 H 0.7025 0.5721 -0.1955 0.048 Uiso 1 1 calc R
C25 C 0.8603(3) 0.7335(3) -0.1526(3) 0.0513(7) Uani 1 1 d .
H25A H 0.9306 0.7117 -0.1127 0.077 Uiso 1 1 calc R
H25B H 0.8413 0.7724 -0.0973 0.077 Uiso 1 1 calc R
H25C H 0.8912 0.7863 -0.1927 0.077 Uiso 1 1 calc R
C26 C 0.6205(4) 0.6582(4) -0.2960(3) 0.0677(10) Uani 1 1 d .
H26A H 0.6491 0.7129 -0.3353 0.102 Uiso 1 1 calc R
H26B H 0.6028 0.6948 -0.2382 0.102 Uiso 1 1 calc R
H26C H 0.5383 0.5886 -0.3511 0.102 Uiso 1 1 calc R
C27 C 0.7888(3) 0.2778(3) -0.4010(2) 0.0496(7) Uani 1 1 d .
H27 H 0.7789 0.2608 -0.3331 0.059 Uiso 1 1 calc R
C28 C 0.9169(4) 0.2766(3) -0.3910(4) 0.0792(12) Uani 1 1 d .
H28A H 0.9114 0.2000 -0.3895 0.119 Uiso 1 1 calc R
H28B H 0.9928 0.3361 -0.3206 0.119 Uiso 1 1 calc R
H28C H 0.9301 0.2928 -0.4564 0.119 Uiso 1 1 calc R
C29 C 0.6710(4) 0.1808(4) -0.5044(5) 0.1106(19) Uani 1 1 d .
H29A H 0.6702 0.1996 -0.5732 0.166 Uiso 1 1 calc R
H29B H 0.5872 0.1710 -0.5020 0.166 Uiso 1 1 calc R
H29C H 0.6790 0.1086 -0.5053 0.166 Uiso 1 1 calc R
C30 C 0.9483(2) 0.5712(2) 0.0599(2) 0.0305(5) Uani 1 1 d .
C31 C 0.8333(2) 0.5500(2) 0.0355(2) 0.0327(5) Uani 1 1 d .
C32 C 0.6941(2) 0.5279(2) 0.0117(2) 0.0394(6) Uani 1 1 d .
H32A H 0.6648 0.4788 0.0561 0.047 Uiso 1 1 calc R
H32B H 0.6332 0.4840 -0.0700 0.047 Uiso 1 1 calc R
C33 C 0.6806(3) 0.6403(3) 0.0411(3) 0.0482(7) Uani 1 1 d .
H33A H 0.7118 0.6899 -0.0022 0.058 Uiso 1 1 calc R
H33B H 0.5843 0.6194 0.0161 0.058 Uiso 1 1 calc R
C34 C 0.7590(3) 0.7091(3) 0.1658(3) 0.0553(8) Uani 1 1 d .
H34A H 0.8559 0.7347 0.1889 0.066 Uiso 1 1 calc R
H34B H 0.7460 0.7797 0.1766 0.066 Uiso 1 1 calc R
C35 C 0.7228(4) 0.6465(3) 0.2437(3) 0.0657(10) Uani 1 1 d .
H35A H 0.6263 0.6179 0.2202 0.098 Uiso 1 1 calc R
H35B H 0.7744 0.6999 0.3219 0.098 Uiso 1 1 calc R
H35C H 0.7441 0.5808 0.2400 0.098 Uiso 1 1 calc R
C41 C 0.1184(4) 0.0469(4) -0.5047(4) 0.0826(13) Uani 1 1 d .
H41 H 0.2014 0.0800 -0.5081 0.099 Uiso 1 1 calc R
C40 C 0.0097(6) 0.0586(3) -0.5748(3) 0.0846(13) Uani 1 1 d .
H40 H 0.0172 0.0997 -0.6273 0.101 Uiso 1 1 calc R
C42 C 0.1059(5) -0.0129(4) -0.4305(3) 0.0777(12) Uani 1 1 d .
H42 H 0.1805 -0.0219 -0.3820 0.093 Uiso 1 1 calc R
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'
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
N2 Mg1 N1 93.26(7) . .
N2 Mg1 C30 121.06(9) . 2_765
N1 Mg1 C30 120.08(9) . 2_765
N2 Mg1 C30 118.40(9) . .
N1 Mg1 C30 118.67(9) . .
C30 Mg1 C30 88.14(9) 2_765 .
N2 Mg1 C31 100.45(8) . .
N1 Mg1 C31 101.10(8) . .
C30 Mg1 C31 116.41(9) 2_765 .
C30 Mg1 C31 28.28(7) . .
N2 Mg1 Mg1 133.50(7) . 2_765
N1 Mg1 Mg1 132.97(7) . 2_765
C30 Mg1 Mg1 46.32(6) 2_765 2_765
C30 Mg1 Mg1 41.81(6) . 2_765
C31 Mg1 Mg1 70.09(6) . 2_765
C2 N1 C6 116.33(19) . .
C2 N1 Mg1 120.69(16) . .
C6 N1 Mg1 122.97(15) . .
C4 N2 C18 115.32(19) . .
C4 N2 Mg1 121.26(16) . .
C18 N2 Mg1 123.40(15) . .
C2 C1 H1A 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 109.5 . .
C2 C1 H1C 109.5 . .
H1A C1 H1C 109.5 . .
H1B C1 H1C 109.5 . .
N1 C2 C3 124.5(2) . .
N1 C2 C1 120.5(2) . .
C3 C2 C1 114.9(2) . .
C4 C3 C2 130.2(2) . .
C4 C3 H3 114.9 . .
C2 C3 H3 114.9 . .
N2 C4 C3 124.3(2) . .
N2 C4 C5 120.6(2) . .
C3 C4 C5 115.1(2) . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C11 C6 C7 120.7(2) . .
C11 C6 N1 121.0(2) . .
C7 C6 N1 118.3(2) . .
C8 C7 C6 118.3(2) . .
C8 C7 C12 120.5(2) . .
C6 C7 C12 121.2(2) . .
C9 C8 C7 121.3(3) . .
C9 C8 H8 119.4 . .
C7 C8 H8 119.4 . .
C8 C9 C10 119.4(2) . .
C8 C9 H9 120.3 . .
C10 C9 H9 120.3 . .
C9 C10 C11 121.6(2) . .
C9 C10 H10 119.2 . .
C11 C10 H10 119.2 . .
C10 C11 C6 118.5(2) . .
C10 C11 C15 119.1(2) . .
C6 C11 C15 122.4(2) . .
C13 C12 C14 109.9(3) . .
C13 C12 C7 112.4(3) . .
C14 C12 C7 112.6(2) . .
C13 C12 H12 107.2 . .
C14 C12 H12 107.2 . .
C7 C12 H12 107.2 . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C17 C15 C11 110.6(2) . .
C17 C15 C16 109.7(2) . .
C11 C15 C16 112.8(2) . .
C17 C15 H15 107.9 . .
C11 C15 H15 107.9 . .
C16 C15 H15 107.9 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
C15 C17 H17A 109.5 . .
C15 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C15 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C19 C18 C23 121.6(2) . .
C19 C18 N2 119.9(2) . .
C23 C18 N2 118.4(2) . .
C18 C19 C20 117.7(2) . .
C18 C19 C24 123.1(2) . .
C20 C19 C24 119.3(2) . .
C21 C20 C19 120.3(3) . .
C21 C20 H26 119.8 . .
C19 C20 H26 119.8 . .
C22 C21 C20 121.0(3) . .
C22 C21 H21 119.5 . .
C20 C21 H21 119.5 . .
C21 C22 C23 121.2(3) . .
C21 C22 H28 119.4 . .
C23 C22 H28 119.4 . .
C22 C23 C18 118.2(3) . .
C22 C23 C27 120.0(3) . .
C18 C23 C27 121.8(2) . .
C19 C24 C26 113.7(2) . .
C19 C24 C25 110.3(2) . .
C26 C24 C25 109.2(3) . .
C19 C24 H24 107.8 . .
C26 C24 H24 107.8 . .
C25 C24 H24 107.8 . .
C24 C25 H25A 109.5 . .
C24 C25 H25B 109.5 . .
H25A C25 H25B 109.5 . .
C24 C25 H25C 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C24 C26 H26A 109.5 . .
C24 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C24 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C28 C27 C29 109.6(3) . .
C28 C27 C23 113.2(3) . .
C29 C27 C23 112.7(3) . .
C28 C27 H27 107.0 . .
C29 C27 H27 107.0 . .
C23 C27 H27 107.0 . .
C27 C28 H28A 109.5 . .
C27 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C27 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C27 C29 H29A 109.5 . .
C27 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
C27 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C31 C30 Mg1 175.8(2) . 2_765
C31 C30 Mg1 83.96(16) . .
Mg1 C30 Mg1 91.86(9) 2_765 .
C30 C31 C32 176.9(3) . .
C30 C31 Mg1 67.77(16) . .
C32 C31 Mg1 115.14(16) . .
C31 C32 C33 113.3(2) . .
C31 C32 H32A 108.9 . .
C33 C32 H32A 108.9 . .
C31 C32 H32B 108.9 . .
C33 C32 H32B 108.9 . .
H32A C32 H32B 107.7 . .
C34 C33 C32 113.9(2) . .
C34 C33 H33A 108.8 . .
C32 C33 H33A 108.8 . .
C34 C33 H33B 108.8 . .
C32 C33 H33B 108.8 . .
H33A C33 H33B 107.7 . .
C35 C34 C33 115.6(3) . .
C35 C34 H34A 108.4 . .
C33 C34 H34A 108.4 . .
C35 C34 H34B 108.4 . .
C33 C34 H34B 108.4 . .
H34A C34 H34B 107.4 . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
C42 C41 C40 119.1(4) . .
C42 C41 H41 120.4 . .
C40 C41 H41 120.4 . .
C42 C40 C41 120.4(4) 2_554 .
C42 C40 H40 119.8 2_554 .
C41 C40 H40 119.8 . .
C40 C42 C41 120.5(4) 2_554 .
C40 C42 H42 119.8 2_554 .
C41 C42 H42 119.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 N2 2.059(2) .
Mg1 N1 2.073(2) .
Mg1 C30 2.167(2) 2_765
Mg1 C30 2.351(2) .
Mg1 C31 2.525(3) .
Mg1 Mg1 3.2484(14) 2_765
N1 C2 1.332(3) .
N1 C6 1.444(3) .
N2 C4 1.342(3) .
N2 C18 1.451(3) .
C1 C2 1.530(3) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 C3 1.405(4) .
C3 C4 1.391(4) .
C3 H3 0.9500 .
C4 C5 1.509(4) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 C11 1.400(4) .
C6 C7 1.405(4) .
C7 C8 1.402(4) .
C7 C12 1.519(4) .
C8 C9 1.379(4) .
C8 H8 0.9500 .
C9 C10 1.381(4) .
C9 H9 0.9500 .
C10 C11 1.394(4) .
C10 H10 0.9500 .
C11 C15 1.524(4) .
C12 C13 1.509(4) .
C12 C14 1.513(4) .
C12 H12 1.0000 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C17 1.510(4) .
C15 C16 1.538(4) .
C15 H15 1.0000 .
C16 H16A 0.9800 .
C16 H16B 0.9800 .
C16 H16C 0.9800 .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 C19 1.404(4) .
C18 C23 1.411(4) .
C19 C20 1.417(4) .
C19 C24 1.510(4) .
C20 C21 1.380(4) .
C20 H26 0.9500 .
C21 C22 1.375(5) .
C21 H21 0.9500 .
C22 C23 1.386(4) .
C22 H28 0.9500 .
C23 C27 1.519(4) .
C24 C26 1.530(4) .
C24 C25 1.534(4) .
C24 H24 1.0000 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 C28 1.499(5) .
C27 C29 1.504(5) .
C27 H27 1.0000 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29A 0.9800 .
C29 H29B 0.9800 .
C29 H29C 0.9800 .
C30 C31 1.203(3) .
C30 Mg1 2.167(2) 2_765
C31 C32 1.484(3) .
C32 C33 1.547(4) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 C34 1.505(4) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C35 1.498(5) .
C34 H34A 0.9900 .
C34 H34B 0.9900 .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C41 C42 1.360(6) .
C41 C40 1.372(7) .
C41 H41 0.9500 .
C40 C42 1.328(7) 2_554
C40 H40 0.9500 .
C42 C40 1.328(7) 2_554
C42 H42 0.9500 .
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_4
N2 Mg1 N1 C2 -21.7(2) . .
C30 Mg1 N1 C2 -150.73(18) 2_765 .
C30 Mg1 N1 C2 103.37(19) . .
C31 Mg1 N1 C2 79.7(2) . .
Mg1 Mg1 N1 C2 152.71(16) 2_765 .
N2 Mg1 N1 C6 158.55(18) . .
C30 Mg1 N1 C6 29.5(2) 2_765 .
C30 Mg1 N1 C6 -76.4(2) . .
C31 Mg1 N1 C6 -100.13(18) . .
Mg1 Mg1 N1 C6 -27.1(2) 2_765 .
N1 Mg1 N2 C4 20.5(2) . .
C30 Mg1 N2 C4 148.89(18) 2_765 .
C30 Mg1 N2 C4 -104.70(19) . .
C31 Mg1 N2 C4 -81.4(2) . .
Mg1 Mg1 N2 C4 -153.78(16) 2_765 .
N1 Mg1 N2 C18 -157.78(19) . .
C30 Mg1 N2 C18 -29.4(2) 2_765 .
C30 Mg1 N2 C18 77.0(2) . .
C31 Mg1 N2 C18 100.30(19) . .
Mg1 Mg1 N2 C18 27.9(2) 2_765 .
C6 N1 C2 C3 -170.2(2) . .
Mg1 N1 C2 C3 10.0(3) . .
C6 N1 C2 C1 7.3(3) . .
Mg1 N1 C2 C1 -172.49(19) . .
N1 C2 C3 C4 12.8(4) . .
C1 C2 C3 C4 -164.8(3) . .
C18 N2 C4 C3 170.9(2) . .
Mg1 N2 C4 C3 -7.6(3) . .
C18 N2 C4 C5 -7.7(3) . .
Mg1 N2 C4 C5 173.8(2) . .
C2 C3 C4 N2 -14.3(4) . .
C2 C3 C4 C5 164.4(3) . .
C2 N1 C6 C11 -84.9(3) . .
Mg1 N1 C6 C11 94.9(2) . .
C2 N1 C6 C7 94.8(3) . .
Mg1 N1 C6 C7 -85.4(2) . .
C11 C6 C7 C8 3.8(4) . .
N1 C6 C7 C8 -175.8(2) . .
C11 C6 C7 C12 -177.0(2) . .
N1 C6 C7 C12 3.3(3) . .
C6 C7 C8 C9 -1.3(4) . .
C12 C7 C8 C9 179.5(3) . .
C7 C8 C9 C10 -1.7(4) . .
C8 C9 C10 C11 2.2(4) . .
C9 C10 C11 C6 0.2(4) . .
C9 C10 C11 C15 -179.4(2) . .
C7 C6 C11 C10 -3.3(4) . .
N1 C6 C11 C10 176.4(2) . .
C7 C6 C11 C15 176.3(2) . .
N1 C6 C11 C15 -4.0(4) . .
C8 C7 C12 C13 86.4(3) . .
C6 C7 C12 C13 -92.8(3) . .
C8 C7 C12 C14 -38.5(4) . .
C6 C7 C12 C14 142.4(3) . .
C10 C11 C15 C17 67.7(3) . .
C6 C11 C15 C17 -111.8(3) . .
C10 C11 C15 C16 -55.5(3) . .
C6 C11 C15 C16 124.9(3) . .
C4 N2 C18 C19 87.0(3) . .
Mg1 N2 C18 C19 -94.6(2) . .
C4 N2 C18 C23 -92.4(3) . .
Mg1 N2 C18 C23 86.0(2) . .
C23 C18 C19 C20 2.0(4) . .
N2 C18 C19 C20 -177.4(2) . .
C23 C18 C19 C24 -177.0(2) . .
N2 C18 C19 C24 3.6(4) . .
C18 C19 C20 C21 -0.1(4) . .
C24 C19 C20 C21 178.9(3) . .
C19 C20 C21 C22 -1.1(5) . .
C20 C21 C22 C23 0.4(5) . .
C21 C22 C23 C18 1.4(4) . .
C21 C22 C23 C27 179.9(3) . .
C19 C18 C23 C22 -2.6(4) . .
N2 C18 C23 C22 176.8(2) . .
C19 C18 C23 C27 178.9(2) . .
N2 C18 C23 C27 -1.7(4) . .
C18 C19 C24 C26 -124.8(3) . .
C20 C19 C24 C26 56.3(3) . .
C18 C19 C24 C25 112.2(3) . .
C20 C19 C24 C25 -66.7(3) . .
C22 C23 C27 C28 53.0(4) . .
C18 C23 C27 C28 -128.5(3) . .
C22 C23 C27 C29 -72.0(4) . .
C18 C23 C27 C29 106.5(4) . .
N2 Mg1 C30 C31 55.26(19) . .
N1 Mg1 C30 C31 -56.41(19) . .
C30 Mg1 C30 C31 180.0(2) 2_765 .
Mg1 Mg1 C30 C31 180.0(2) 2_765 .
N2 Mg1 C30 Mg1 -124.70(9) . 2_765
N1 Mg1 C30 Mg1 123.63(9) . 2_765
C30 Mg1 C30 Mg1 0.0 2_765 2_765
C31 Mg1 C30 Mg1 -180.0(2) . 2_765
Mg1 C30 C31 C32 160(3) 2_765 .
Mg1 C30 C31 C32 160(5) . .
Mg1 C30 C31 Mg1 1(3) 2_765 .
N2 Mg1 C31 C30 -132.69(17) . .
N1 Mg1 C31 C30 131.86(17) . .
C30 Mg1 C31 C30 0.0(2) 2_765 .
Mg1 Mg1 C31 C30 -0.03(15) 2_765 .
N2 Mg1 C31 C32 48.49(19) . .
N1 Mg1 C31 C32 -46.97(19) . .
C30 Mg1 C31 C32 -178.87(18) 2_765 .
C30 Mg1 C31 C32 -178.8(3) . .
Mg1 Mg1 C31 C32 -178.85(19) 2_765 .
C30 C31 C32 C33 51(5) . .
Mg1 C31 C32 C33 -149.26(18) . .
C31 C32 C33 C34 -64.0(3) . .
C32 C33 C34 C35 -59.1(3) . .
C42 C41 C40 C42 0.4(7) . 2_554
C40 C41 C42 C40 -0.4(7) . 2_554
