#------------------------------------------------------------------------------
#$Date: 2016-03-21 13:48:43 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178702 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/13/4081396.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_4081396
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_sum            'C74 H104 Mg2 N6'
_chemical_formula_weight         1126.25
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_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     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 122.911(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.6437(6)
_cell_length_b                   19.7919(9)
_cell_length_c                   11.6167(5)
_cell_measurement_reflns_used    19336
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.9
_cell_volume                     3405.6(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
'Denzo & Scalepack (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'ORTEX (P.McArdle, 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick,1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  '95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       CCD
_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  0.1118
_diffrn_reflns_av_sigmaI/netI    0.0553
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            19336
_diffrn_reflns_theta_full        24.98
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         3.15
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.804
_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    1.098
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.368
_refine_diff_density_rms         0.079
_refine_ls_extinction_coef       0.0035(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         3062
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.1400
_refine_ls_R_factor_gt           0.1245
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+37.3095P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2611
_refine_ls_wR_factor_ref         0.2686
_reflns_number_gt                2515
_reflns_number_total             3062
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400678d_si_002.cif
_cod_data_source_block           k08msh61-Cpd-8
_cod_original_cell_volume        3405.6(2)
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               4081396
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg Mg 0.09328(16) 0.0000 0.1498(2) 0.0255(6) Uani 1 2 d S . .
N1 N 0.1702(3) 0.0767(2) 0.2854(4) 0.0294(10) Uani 1 1 d . . .
N3 N -0.0936(5) 0.0000 0.3368(7) 0.054(2) Uani 1 2 d S . .
C1 C 0.2637(4) 0.1221(3) 0.5218(5) 0.0491(16) Uani 1 1 d . . .
H1A H 0.2997 0.1487 0.4971 0.074 Uiso 1 1 calc R . .
H1B H 0.3031 0.1037 0.6144 0.074 Uiso 1 1 calc R . .
H1C H 0.2177 0.1511 0.5191 0.074 Uiso 1 1 calc R . .
C2 C 0.2181(4) 0.0647(3) 0.4210(5) 0.0341(12) Uani 1 1 d . . .
C3 C 0.2315(5) 0.0000 0.4793(7) 0.0360(18) Uani 1 2 d S . .
H3 H 0.2534 0.0000 0.5742 0.043 Uiso 1 2 calc SR . .
C6 C 0.1758(4) 0.1448(3) 0.2451(5) 0.0354(13) Uani 1 1 d . . .
C7 C 0.1187(4) 0.1967(3) 0.2405(5) 0.0425(15) Uani 1 1 d . . .
C8 C 0.1299(5) 0.2617(3) 0.2063(6) 0.0538(18) Uani 1 1 d . . .
H8 H 0.0920 0.2969 0.2025 0.065 Uiso 1 1 calc R . .
C9 C 0.1936(6) 0.2762(4) 0.1781(6) 0.069(2) Uani 1 1 d . . .
H9 H 0.2010 0.3214 0.1579 0.083 Uiso 1 1 calc R . .
C10 C 0.2476(5) 0.2254(4) 0.1787(6) 0.062(2) Uani 1 1 d . . .
H10 H 0.2908 0.2357 0.1566 0.075 Uiso 1 1 calc R . .
C11 C 0.2393(4) 0.1583(3) 0.2117(5) 0.0468(15) Uani 1 1 d . . .
C12 C 0.0472(4) 0.1834(3) 0.2701(6) 0.0483(16) Uani 1 1 d . . .
H12 H 0.0554 0.1361 0.3054 0.058 Uiso 1 1 calc R . .
C13 C -0.0466(5) 0.1885(3) 0.1399(7) 0.0611(19) Uani 1 1 d . . .
H13A H -0.0565 0.2346 0.1036 0.092 Uiso 1 1 calc R . .
H13B H -0.0920 0.1776 0.1609 0.092 Uiso 1 1 calc R . .
H13C H -0.0516 0.1567 0.0715 0.092 Uiso 1 1 calc R . .
C14 C 0.0541(6) 0.2318(4) 0.3810(7) 0.073(2) Uani 1 1 d . . .
H14A H 0.1145 0.2283 0.4648 0.110 Uiso 1 1 calc R . .
H14B H 0.0088 0.2192 0.4011 0.110 Uiso 1 1 calc R . .
H14C H 0.0435 0.2784 0.3470 0.110 Uiso 1 1 calc R . .
C15 C 0.3001(5) 0.1039(4) 0.2133(7) 0.064(2) Uani 1 1 d . . .
H15 H 0.2696 0.0597 0.2027 0.077 Uiso 1 1 calc R . .
C16 C 0.3916(6) 0.1008(5) 0.3478(8) 0.100(3) Uani 1 1 d . . .
H16A H 0.4221 0.1445 0.3653 0.150 Uiso 1 1 calc R . .
H16B H 0.4284 0.0655 0.3423 0.150 Uiso 1 1 calc R . .
H16C H 0.3832 0.0903 0.4227 0.150 Uiso 1 1 calc R . .
C17 C 0.3141(6) 0.1094(7) 0.0957(8) 0.127(5) Uani 1 1 d . . .
H17A H 0.2572 0.1224 0.0119 0.191 Uiso 1 1 calc R . .
H17B H 0.3339 0.0656 0.0818 0.191 Uiso 1 1 calc R . .
H17C H 0.3602 0.1436 0.1177 0.191 Uiso 1 1 calc R . .
C30 C -0.0629(5) 0.0000 0.0583(7) 0.0279(15) Uani 1 2 d S . .
C31 C -0.0401(5) 0.0000 0.1766(8) 0.0403(19) Uani 1 2 d S . .
C32 C -0.0186(8) -0.0180(5) 0.3213(10) 0.047(4) Uani 0.50 1 d P A -1
H32A H -0.0066 -0.0671 0.3373 0.057 Uiso 0.50 1 calc PR A -1
H32B H 0.0366 0.0063 0.3913 0.057 Uiso 0.50 1 calc PR A -1
C33 C -0.1177(12) 0.0651(7) 0.3234(16) 0.056(4) Uani 0.50 1 d P A -1
H33A H -0.0646 0.0937 0.3550 0.085 Uiso 0.50 1 calc PR A -1
H33B H -0.1432 0.0744 0.3786 0.085 Uiso 0.50 1 calc PR A -1
H33C H -0.1630 0.0749 0.2268 0.085 Uiso 0.50 1 calc PR A -1
C34 C -0.1741(12) -0.0444(10) 0.2464(18) 0.084(6) Uani 0.50 1 d P A -1
H34A H -0.2240 -0.0166 0.1764 0.126 Uiso 0.50 1 calc PR A -1
H34B H -0.1927 -0.0670 0.3023 0.126 Uiso 0.50 1 calc PR A -1
H34C H -0.1580 -0.0783 0.2018 0.126 Uiso 0.50 1 calc PR A -1
C40 C 0.5000 0.0687(6) 0.0000 0.097(5) Uani 1 2 d SD . .
H40 H 0.5000 0.1167 0.0000 0.117 Uiso 1 2 calc SR . .
C41 C 0.5272(6) 0.0351(4) 0.1168(9) 0.093(3) Uani 1 1 d D . .
H41 H 0.5463 0.0592 0.1989 0.111 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
N1 Mg N1 94.1(2) . 6
N1 Mg C30 120.59(16) . 5
N1 Mg C30 120.59(16) 6 5
N1 Mg C30 117.72(16) . .
N1 Mg C30 117.72(16) 6 .
C30 Mg C30 88.7(3) 5 .
N1 Mg C31 100.05(18) . .
N1 Mg C31 100.05(18) 6 .
C30 Mg C31 116.9(3) 5 .
C30 Mg C31 28.2(2) . .
N1 Mg Mg 132.78(12) . 5
N1 Mg Mg 132.77(12) 6 5
C30 Mg Mg 46.56(19) 5 5
C30 Mg Mg 42.11(17) . 5
C31 Mg Mg 70.31(19) . 5
C2 N1 C6 115.7(4) . .
C2 N1 Mg 119.8(3) . .
C6 N1 Mg 124.5(3) . .
C33 N3 C33 148.4(16) . 6
C33 N3 C32 117.9(9) . .
C33 N3 C32 90.1(8) 6 .
C33 N3 C32 90.1(8) . 6
C33 N3 C32 117.9(9) 6 6
C32 N3 C32 28.1(9) . 6
C33 N3 C34 40.4(9) . 6
C33 N3 C34 111.1(14) 6 6
C32 N3 C34 128.7(9) . 6
C32 N3 C34 110.1(9) 6 6
C33 N3 C34 111.1(14) . .
C33 N3 C34 40.4(9) 6 .
C32 N3 C34 110.1(9) . .
C32 N3 C34 128.7(9) 6 .
C34 N3 C34 71.3(17) 6 .
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 124.0(5) . .
N1 C2 C1 120.4(5) . .
C3 C2 C1 115.6(5) . .
C2 C3 C2 131.1(6) . 6
C2 C3 H3 114.5 . .
C2 C3 H3 114.5 6 .
C11 C6 C7 120.7(5) . .
C11 C6 N1 118.4(5) . .
C7 C6 N1 120.9(5) . .
C8 C7 C6 118.1(6) . .
C8 C7 C12 119.7(6) . .
C6 C7 C12 122.2(5) . .
C9 C8 C7 121.9(7) . .
C9 C8 H8 119.1 . .
C7 C8 H8 119.1 . .
C8 C9 C10 120.0(6) . .
C8 C9 H9 120.0 . .
C10 C9 H9 120.0 . .
C9 C10 C11 120.9(7) . .
C9 C10 H10 119.5 . .
C11 C10 H10 119.5 . .
C6 C11 C10 118.3(6) . .
C6 C11 C15 122.0(5) . .
C10 C11 C15 119.7(6) . .
C7 C12 C13 110.9(5) . .
C7 C12 C14 112.6(6) . .
C13 C12 C14 109.6(6) . .
C7 C12 H12 107.9 . .
C13 C12 H12 107.9 . .
C14 C12 H12 107.9 . .
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 . .
C11 C15 C17 113.5(7) . .
C11 C15 C16 113.1(6) . .
C17 C15 C16 109.1(7) . .
C11 C15 H15 106.9 . .
C17 C15 H15 106.9 . .
C16 C15 H15 106.9 . .
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 . .
C31 C30 Mg 175.7(6) . 5
C31 C30 Mg 84.4(5) . .
Mg C30 Mg 91.3(3) 5 .
C30 C31 C32 166.1(5) . .
C30 C31 C32 166.1(5) . 6
C32 C31 C32 26.6(8) . 6
C30 C31 Mg 67.4(5) . .
C32 C31 Mg 115.9(6) . .
C32 C31 Mg 115.9(6) 6 .
N3 C32 C31 111.7(8) . .
N3 C32 H32A 109.3 . .
C31 C32 H32A 109.3 . .
N3 C32 H32B 109.3 . .
C31 C32 H32B 109.3 . .
H32A C32 H32B 107.9 . .
N3 C33 H33A 109.5 . .
N3 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
N3 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
N3 C34 H34A 109.5 . .
N3 C34 H34B 109.5 . .
H34A C34 H34B 109.5 . .
N3 C34 H34C 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
C41 C40 C41 120.7(13) 2_655 .
C41 C40 H40 119.7 2_655 .
C41 C40 H40 119.7 . .
C40 C41 C41 119.7(6) . 6
C40 C41 H41 120.2 . .
C41 C41 H41 120.2 6 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg N1 2.075(4) .
Mg N1 2.075(4) 6
Mg C30 2.173(7) 5
Mg C30 2.353(8) .
Mg C31 2.537(8) .
Mg Mg 3.240(4) 5
N1 C2 1.344(6) .
N1 C6 1.447(6) .
N3 C33 1.340(15) .
N3 C33 1.340(15) 6
N3 C32 1.473(13) .
N3 C32 1.473(13) 6
N3 C34 1.507(17) 6
N3 C34 1.507(17) .
C1 C2 1.511(7) .
C1 H1A 0.9800 .
C1 H1B 0.9800 .
C1 H1C 0.9800 .
C2 C3 1.408(6) .
C3 C2 1.408(6) 6
C3 H3 0.9500 .
C6 C11 1.396(8) .
C6 C7 1.421(8) .
C7 C8 1.392(8) .
C7 C12 1.499(9) .
C8 C9 1.363(10) .
C8 H8 0.9500 .
C9 C10 1.383(11) .
C9 H9 0.9500 .
C10 C11 1.411(9) .
C10 H10 0.9500 .
C11 C15 1.512(10) .
C12 C13 1.522(9) .
C12 C14 1.556(8) .
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 1.518(10) .
C15 C16 1.520(10) .
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 .
C30 C31 1.205(10) .
C30 Mg 2.173(7) 5
C31 C32 1.550(12) .
C31 C32 1.550(12) 6
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C40 C41 1.343(10) 2_655
C40 C41 1.343(10) .
C40 H40 0.9500 .
C41 C41 1.390(18) 6
C41 H41 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
N1 Mg N1 C2 -24.2(5) 6 .
C30 Mg N1 C2 -153.6(4) 5 .
C30 Mg N1 C2 100.1(4) . .
C31 Mg N1 C2 76.8(4) . .
Mg Mg N1 C2 149.2(4) 5 .
N1 Mg N1 C6 156.7(3) 6 .
C30 Mg N1 C6 27.4(5) 5 .
C30 Mg N1 C6 -78.9(5) . .
C31 Mg N1 C6 -102.3(4) . .
Mg Mg N1 C6 -29.9(5) 5 .
C6 N1 C2 C3 -170.6(6) . .
Mg N1 C2 C3 10.3(8) . .
C6 N1 C2 C1 7.9(8) . .
Mg N1 C2 C1 -171.2(4) . .
N1 C2 C3 C2 15.0(14) . 6
C1 C2 C3 C2 -163.6(7) . 6
C2 N1 C6 C11 94.7(6) . .
Mg N1 C6 C11 -86.3(6) . .
C2 N1 C6 C7 -84.9(6) . .
Mg N1 C6 C7 94.2(5) . .
C11 C6 C7 C8 -2.1(8) . .
N1 C6 C7 C8 177.4(5) . .
C11 C6 C7 C12 177.4(5) . .
N1 C6 C7 C12 -3.0(7) . .
C6 C7 C8 C9 -0.2(9) . .
C12 C7 C8 C9 -179.8(5) . .
C7 C8 C9 C10 2.0(10) . .
C8 C9 C10 C11 -1.6(10) . .
C7 C6 C11 C10 2.5(8) . .
N1 C6 C11 C10 -177.0(5) . .
C7 C6 C11 C15 -179.0(5) . .
N1 C6 C11 C15 1.5(7) . .
C9 C10 C11 C6 -0.7(9) . .
C9 C10 C11 C15 -179.2(6) . .
C8 C7 C12 C13 70.1(7) . .
C6 C7 C12 C13 -109.4(6) . .
C8 C7 C12 C14 -53.1(7) . .
C6 C7 C12 C14 127.4(6) . .
C6 C11 C15 C17 140.4(7) . .
C10 C11 C15 C17 -41.1(9) . .
C6 C11 C15 C16 -94.6(8) . .
C10 C11 C15 C16 83.9(8) . .
N1 Mg C30 C31 -55.75(16) . .
N1 Mg C30 C31 55.75(16) 6 .
C30 Mg C30 C31 180.0 5 .
Mg Mg C30 C31 180.0 5 .
N1 Mg C30 Mg 124.25(16) . 5
N1 Mg C30 Mg -124.25(16) 6 5
C30 Mg C30 Mg 0.0 5 5
C31 Mg C30 Mg 180.0 . 5
Mg C30 C31 C32 -107(3) 5 .
Mg C30 C31 C32 -107(3) . .
Mg C30 C31 C32 107(3) 5 6
Mg C30 C31 C32 107(3) . 6
Mg C30 C31 Mg 0.003(8) 5 .
N1 Mg C31 C30 132.00(12) . .
N1 Mg C31 C30 -132.00(12) 6 .
C30 Mg C31 C30 0.0 5 .
Mg Mg C31 C30 0.0 5 .
N1 Mg C31 C32 -62.8(5) . .
N1 Mg C31 C32 33.2(5) 6 .
C30 Mg C31 C32 165.2(5) 5 .
C30 Mg C31 C32 165.2(5) . .
Mg Mg C31 C32 165.2(5) 5 .
N1 Mg C31 C32 -33.2(5) . 6
N1 Mg C31 C32 62.8(5) 6 6
C30 Mg C31 C32 -165.2(5) 5 6
C30 Mg C31 C32 -165.2(5) . 6
Mg Mg C31 C32 -165.2(5) 5 6
C33 N3 C32 C31 -61.2(12) . .
C33 N3 C32 C31 103.7(10) 6 .
C32 N3 C32 C31 -69.2(7) 6 .
C34 N3 C32 C31 -13.9(15) 6 .
C34 N3 C32 C31 67.7(11) . .
C30 C31 C32 N3 -94(3) . .
C32 C31 C32 N3 68.8(7) 6 .
Mg C31 C32 N3 165.4(5) . .
C41 C40 C41 C41 0.001(2) 2_655 6
