#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:36:34 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179853 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/49/7014937.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_7014937
loop_
_publ_author_name
'Drouin, Frédéric'
'Whitehorne, Todd J. J.'
'Schaper, Frank'
_publ_section_title
;
 Nacnac(Bn)MgOtBu: a diketiminate-based catalyst for the polymerisation
 of rac-lactide with slight isotactic preference.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1396
_journal_page_last               1400
_journal_paper_doi               10.1039/c0dt01294g
_journal_volume                  40
_journal_year                    2011
_chemical_compound_source        'Synthesized by the authors. See text'
_chemical_formula_moiety         'C38 H42 Mg N4'
_chemical_formula_sum            'C38 H42 Mg N4'
_chemical_formula_weight         579.07
_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                93.896(2)
_cell_angle_beta                 104.356(2)
_cell_angle_gamma                93.280(2)
_cell_formula_units_Z            2
_cell_length_a                   9.4576(4)
_cell_length_b                   11.4589(5)
_cell_length_c                   15.3668(7)
_cell_measurement_reflns_used    10543
_cell_measurement_temperature    150
_cell_measurement_theta_max      71.69
_cell_measurement_theta_min      3.88
_cell_volume                     1604.89(12)
_computing_cell_refinement       'SAINT V7.68A(Bruker AXS, 2009)'
_computing_data_collection       'APEX2 (Bruker AXS, 2009)'
_computing_data_reduction        'SAINT V7.68A(Bruker AXS, 2009)'
_computing_molecular_graphics    'SHELXTL v6.12 (Bruker AXS, 2001)'
_computing_publication_material  'UdMX (Maris, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 5.5
_diffrn_measured_fraction_theta_full 0.958
_diffrn_measured_fraction_theta_max 0.958
_diffrn_measurement_device_type  'Bruker Smart 6000'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'Montel 200 optics'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_av_sigmaI/netI    0.0264
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            21156
_diffrn_reflns_theta_full        72.63
_diffrn_reflns_theta_max         72.63
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    0.716
_exptl_absorpt_correction_T_max  0.8918
_exptl_absorpt_correction_T_min  0.5525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.198
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             620
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.277
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.045
_refine_ls_extinction_coef       0.0048(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         6109
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0391
_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)+(0.0842P)²+0.0323P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1112
_refine_ls_wR_factor_ref         0.1149
_reflns_number_gt                5282
_reflns_number_total             6109
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            C0DT01294G.TXT
_cod_data_source_block           toddw6
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (48
times).

'_geom_angle_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (68
times).

'_geom_torsion_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (96 times).

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7014937
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.11464(4) 0.15958(3) 0.23688(3) 0.02059(12) Uani 1 1 d . . .
N1 N 0.01335(10) 0.16521(8) 0.10378(7) 0.0214(2) Uani 1 1 d . . .
N2 N 0.29538(11) 0.09048(8) 0.21164(7) 0.0233(2) Uani 1 1 d . . .
C1 C 0.19702(17) 0.41665(12) 0.47609(10) 0.0345(3) Uani 1 1 d . . .
H1A H 0.145(2) 0.4843(17) 0.4555(13) 0.061(6) Uiso 1 1 d . . .
H1B H 0.299(2) 0.4442(15) 0.4858(11) 0.041(4) Uiso 1 1 d . . .
H1C H 0.181(2) 0.4046(17) 0.5344(14) 0.059(6) Uiso 1 1 d . . .
C2 C 0.14419(13) 0.31096(10) 0.40772(8) 0.0247(3) Uani 1 1 d . . .
C3 C 0.05576(13) 0.22461(11) 0.43520(8) 0.0254(3) Uani 1 1 d . . .
H3 H 0.0436(16) 0.2399(12) 0.4940(10) 0.027(4) Uiso 1 1 d . . .
N3 N 0.17669(11) 0.30393(8) 0.32840(7) 0.0232(2) Uani 1 1 d . . .
C4 C -0.03016(12) 0.12606(10) 0.38554(8) 0.0233(2) Uani 1 1 d . . .
N4 N -0.02534(11) 0.08704(8) 0.30295(7) 0.0226(2) Uani 1 1 d . . .
C5 C -0.13846(15) 0.06802(12) 0.43021(10) 0.0308(3) Uani 1 1 d . . .
H5A H -0.2386(19) 0.0850(15) 0.3981(12) 0.044(5) Uiso 1 1 d . . .
H5B H -0.1172(18) 0.0973(15) 0.4926(12) 0.040(4) Uiso 1 1 d . . .
H5C H -0.1388(16) -0.0180(14) 0.4257(10) 0.031(4) Uiso 1 1 d . . .
C6 C -0.13299(14) -0.00865(11) 0.25567(9) 0.0259(3) Uani 1 1 d . . .
H6A H -0.1403(17) -0.0087(13) 0.1896(11) 0.033(4) Uiso 1 1 d . . .
H6B H -0.2307(17) 0.0035(13) 0.2603(10) 0.029(4) Uiso 1 1 d . . .
C7 C -0.09860(13) -0.13226(10) 0.27905(8) 0.0237(3) Uani 1 1 d . . .
C8 C 0.04234(15) -0.16256(12) 0.31604(9) 0.0300(3) Uani 1 1 d . . .
H8 H 0.1241(18) -0.1033(14) 0.3314(11) 0.039(4) Uiso 1 1 d . . .
C9 C 0.06862(16) -0.27924(13) 0.33158(10) 0.0357(3) Uani 1 1 d . . .
H9 H 0.1675(19) -0.2992(15) 0.3591(12) 0.044(5) Uiso 1 1 d . . .
C10 C -0.04502(18) -0.36539(12) 0.30966(10) 0.0381(3) Uani 1 1 d . . .
H10 H -0.027(2) -0.4485(16) 0.3212(12) 0.051(5) Uiso 1 1 d . . .
C11 C -0.18642(18) -0.33582(13) 0.27321(11) 0.0404(4) Uani 1 1 d . . .
H11 H -0.266(2) -0.3953(17) 0.2593(13) 0.057(5) Uiso 1 1 d . . .
C12 C -0.21260(15) -0.22019(12) 0.25832(10) 0.0325(3) Uani 1 1 d . . .
H12 H -0.311(2) -0.2018(16) 0.2342(13) 0.053(5) Uiso 1 1 d . . .
H12A H 0.2097(18) 0.4199(14) 0.2398(11) 0.042(4) Uiso 1 1 d . . .
H12B H 0.2604(17) 0.4765(14) 0.3439(10) 0.034(4) Uiso 1 1 d . . .
C13 C 0.26208(14) 0.40266(11) 0.30368(10) 0.0289(3) Uani 1 1 d . . .
C14 C 0.41854(13) 0.37837(10) 0.30496(8) 0.0245(3) Uani 1 1 d . . .
C15 C 0.46735(17) 0.38347(12) 0.22697(10) 0.0341(3) Uani 1 1 d . . .
H15 H 0.3944(19) 0.4005(15) 0.1716(12) 0.042(4) Uiso 1 1 d . . .
C16 C 0.61162(19) 0.36604(13) 0.22721(12) 0.0437(4) Uani 1 1 d . . .
H16 H 0.639(2) 0.3689(17) 0.1708(14) 0.059(6) Uiso 1 1 d . . .
C17 C 0.71004(17) 0.34117(12) 0.30561(12) 0.0421(4) Uani 1 1 d . . .
H17 H 0.809(2) 0.3288(18) 0.3003(14) 0.068(6) Uiso 1 1 d . . .
C18 C 0.66295(15) 0.33485(12) 0.38371(11) 0.0366(3) Uani 1 1 d . . .
H18 H 0.731(2) 0.3167(16) 0.4387(13) 0.055(5) Uiso 1 1 d . . .
C19 C 0.51864(14) 0.35349(11) 0.38354(9) 0.0291(3) Uani 1 1 d . . .
H19 H 0.4889(17) 0.3518(14) 0.4413(11) 0.035(4) Uiso 1 1 d . . .
C20 C 0.00301(15) 0.16119(11) -0.05880(9) 0.0282(3) Uani 1 1 d . . .
H20A H -0.0560(17) 0.2292(14) -0.0669(10) 0.032(4) Uiso 1 1 d . . .
H20B H -0.0636(19) 0.0914(16) -0.0830(12) 0.047(5) Uiso 1 1 d . . .
H20C H 0.0746(18) 0.1670(14) -0.0953(11) 0.040(4) Uiso 1 1 d . . .
C21 C 0.08238(13) 0.15125(10) 0.03860(8) 0.0217(2) Uani 1 1 d . . .
C22 C 0.22986(13) 0.12369(10) 0.05354(8) 0.0244(3) Uani 1 1 d . . .
H22 H 0.2687(17) 0.1196(13) -0.0018(11) 0.034(4) Uiso 1 1 d . . .
C23 C 0.32876(13) 0.09511(10) 0.13283(8) 0.0238(3) Uani 1 1 d . . .
C24 C 0.48018(15) 0.06924(13) 0.12334(11) 0.0337(3) Uani 1 1 d . . .
H24A H 0.553(2) 0.1280(18) 0.1581(13) 0.059(6) Uiso 1 1 d . . .
H24B H 0.489(2) 0.0709(16) 0.0584(13) 0.055(5) Uiso 1 1 d . . .
H24C H 0.507(2) -0.0088(16) 0.1426(12) 0.049(5) Uiso 1 1 d . . .
C25 C 0.40875(14) 0.06522(11) 0.29075(9) 0.0281(3) Uani 1 1 d . . .
H25A H 0.5046(18) 0.1061(14) 0.2931(11) 0.035(4) Uiso 1 1 d . . .
H25B H 0.3825(17) 0.1000(14) 0.3444(11) 0.036(4) Uiso 1 1 d . . .
C26 C 0.42894(13) -0.06345(10) 0.30599(8) 0.0237(3) Uani 1 1 d . . .
C27 C 0.51574(14) -0.08946(11) 0.38903(9) 0.0274(3) Uani 1 1 d . . .
H27 H 0.5549(17) -0.0263(14) 0.4355(11) 0.033(4) Uiso 1 1 d . . .
C28 C 0.54368(15) -0.20421(12) 0.40684(10) 0.0337(3) Uani 1 1 d . . .
H28 H 0.6063(19) -0.2172(15) 0.4627(12) 0.045(5) Uiso 1 1 d . . .
C29 C 0.48290(15) -0.29590(12) 0.34184(10) 0.0348(3) Uani 1 1 d . . .
H29 H 0.4984(17) -0.3775(15) 0.3520(11) 0.039(4) Uiso 1 1 d . . .
C30 C 0.39460(15) -0.27154(11) 0.25980(10) 0.0319(3) Uani 1 1 d . . .
H30 H 0.3488(18) -0.3339(15) 0.2138(12) 0.042(4) Uiso 1 1 d . . .
C31 C 0.36826(14) -0.15580(11) 0.24149(9) 0.0280(3) Uani 1 1 d . . .
H31 H 0.3055(17) -0.1394(14) 0.1802(11) 0.036(4) Uiso 1 1 d . . .
C32 C -0.14382(13) 0.18414(11) 0.07750(9) 0.0262(3) Uani 1 1 d . . .
H32A H -0.1847(16) 0.1699(13) 0.1314(11) 0.032(4) Uiso 1 1 d . . .
H32B H -0.1995(16) 0.1254(13) 0.0273(10) 0.031(4) Uiso 1 1 d . . .
C33 C -0.18154(13) 0.30679(11) 0.05281(8) 0.0247(3) Uani 1 1 d . . .
C34 C -0.09008(16) 0.40511(12) 0.09253(11) 0.0361(3) Uani 1 1 d . . .
H34 H 0.0048(19) 0.3961(15) 0.1342(12) 0.046(5) Uiso 1 1 d . . .
C35 C -0.1298(2) 0.51744(13) 0.07224(12) 0.0439(4) Uani 1 1 d . . .
H35 H -0.060(2) 0.5858(17) 0.0999(13) 0.057(5) Uiso 1 1 d . . .
C36 C -0.2614(2) 0.53184(14) 0.01198(11) 0.0450(4) Uani 1 1 d . . .
H36 H -0.284(2) 0.6156(17) -0.0034(13) 0.061(6) Uiso 1 1 d . . .
C37 C -0.35311(18) 0.43458(14) -0.02799(11) 0.0430(4) Uani 1 1 d . . .
H37 H -0.447(2) 0.4460(18) -0.0701(14) 0.063(6) Uiso 1 1 d . . .
C38 C -0.31409(15) 0.32257(13) -0.00774(9) 0.0335(3) Uani 1 1 d . . .
H38 H -0.383(2) 0.2530(16) -0.0373(12) 0.052(5) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 '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_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N4 MG1 N2 . . . 127.24(4) y
N4 MG1 N1 . . . 110.52(4) y
N2 MG1 N1 . . . 93.85(4) y
N4 MG1 N3 . . . 94.01(4) y
N2 MG1 N3 . . . 109.67(4) y
N1 MG1 N3 . . . 124.74(4) y
C21 N1 C32 . . . 117.85(10) y
C21 N1 MG1 . . . 122.99(8) y
C32 N1 MG1 . . . 119.15(8) y
C23 N2 C25 . . . 119.15(10) y
C23 N2 MG1 . . . 122.59(8) y
C25 N2 MG1 . . . 116.12(8) y
C2 C1 H1A . . . 110.3(12) ?
C2 C1 H1B . . . 115.8(10) ?
H1A C1 H1B . . . 103.4(15) ?
C2 C1 H1C . . . 113.2(12) ?
H1A C1 H1C . . . 106.4(16) ?
H1B C1 H1C . . . 107.1(15) ?
N3 C2 C3 . . . 123.81(11) y
N3 C2 C1 . . . 121.86(12) y
C3 C2 C1 . . . 114.31(11) y
C4 C3 C2 . . . 130.11(11) y
C4 C3 H3 . . . 114.6(9) ?
C2 C3 H3 . . . 114.9(9) ?
C2 N3 C13 . . . 119.60(10) y
C2 N3 MG1 . . . 122.83(8) y
C13 N3 MG1 . . . 117.57(8) y
N4 C4 C3 . . . 124.11(11) y
N4 C4 C5 . . . 120.16(11) y
C3 C4 C5 . . . 115.66(11) y
C4 N4 C6 . . . 117.87(10) y
C4 N4 MG1 . . . 123.17(8) y
C6 N4 MG1 . . . 118.85(8) y
C4 C5 H5A . . . 108.7(10) ?
C4 C5 H5B . . . 109.8(10) ?
H5A C5 H5B . . . 110.6(14) ?
C4 C5 H5C . . . 112.9(9) ?
H5A C5 H5C . . . 105.2(13) ?
H5B C5 H5C . . . 109.5(13) ?
N4 C6 C7 . . . 116.74(10) y
N4 C6 H6A . . . 108.2(9) ?
C7 C6 H6A . . . 105.3(9) ?
N4 C6 H6B . . . 112.9(9) ?
C7 C6 H6B . . . 108.8(9) ?
H6A C6 H6B . . . 103.8(12) ?
C8 C7 C12 . . . 118.57(12) y
C8 C7 C6 . . . 122.86(11) y
C12 C7 C6 . . . 118.49(11) y
C7 C8 C9 . . . 120.37(12) y
C7 C8 H8 . . . 120.5(10) ?
C9 C8 H8 . . . 119.1(10) ?
C10 C9 C8 . . . 120.36(13) y
C10 C9 H9 . . . 119.9(10) ?
C8 C9 H9 . . . 119.7(10) ?
C9 C10 C11 . . . 119.69(13) y
C9 C10 H10 . . . 120.4(11) ?
C11 C10 H10 . . . 119.9(11) ?
C12 C11 C10 . . . 119.97(13) y
C12 C11 H11 . . . 120.2(12) ?
C10 C11 H11 . . . 119.8(12) ?
C11 C12 C7 . . . 121.04(13) y
C11 C12 H12 . . . 118.4(11) ?
C7 C12 H12 . . . 120.6(11) ?
N3 C13 C14 . . . 114.14(10) y
N3 C13 H12A . . . 107.3(9) ?
C14 C13 H12A . . . 108.4(9) ?
N3 C13 H12B . . . 110.3(9) ?
C14 C13 H12B . . . 110.3(9) ?
H12A C13 H12B . . . 106.0(12) ?
C15 C14 C19 . . . 117.88(12) y
C15 C14 C13 . . . 120.18(12) y
C19 C14 C13 . . . 121.91(12) y
C16 C15 C14 . . . 121.28(14) y
C16 C15 H15 . . . 122.0(10) ?
C14 C15 H15 . . . 116.8(10) ?
C17 C16 C15 . . . 120.33(14) y
C17 C16 H16 . . . 122.0(12) ?
C15 C16 H16 . . . 117.7(12) ?
C18 C17 C16 . . . 119.13(14) y
C18 C17 H17 . . . 125.3(13) ?
C16 C17 H17 . . . 115.6(13) ?
C17 C18 C19 . . . 120.45(14) y
C17 C18 H18 . . . 119.3(11) ?
C19 C18 H18 . . . 120.2(11) ?
C18 C19 C14 . . . 120.91(13) y
C18 C19 H19 . . . 118.7(9) ?
C14 C19 H19 . . . 120.3(9) ?
C21 C20 H20A . . . 113.0(9) ?
C21 C20 H20B . . . 110.8(10) ?
H20A C20 H20B . . . 106.9(13) ?
C21 C20 H20C . . . 109.4(10) ?
H20A C20 H20C . . . 108.8(13) ?
H20B C20 H20C . . . 107.6(13) ?
N1 C21 C22 . . . 123.78(11) y
N1 C21 C20 . . . 120.66(11) y
C22 C21 C20 . . . 115.54(11) y
C23 C22 C21 . . . 130.19(11) y
C23 C22 H22 . . . 114.9(9) ?
C21 C22 H22 . . . 114.9(9) ?
N2 C23 C22 . . . 123.71(11) y
N2 C23 C24 . . . 120.75(11) y
C22 C23 C24 . . . 115.54(11) y
C23 C24 H24A . . . 110.7(12) ?
C23 C24 H24B . . . 112.8(11) ?
H24A C24 H24B . . . 105.3(15) ?
C23 C24 H24C . . . 112.2(10) ?
H24A C24 H24C . . . 108.9(15) ?
H24B C24 H24C . . . 106.6(14) ?
N2 C25 C26 . . . 117.07(10) y
N2 C25 H25A . . . 112.1(9) ?
C26 C25 H25A . . . 109.3(9) ?
N2 C25 H25B . . . 107.4(9) ?
C26 C25 H25B . . . 106.1(9) ?
H25A C25 H25B . . . 103.9(13) ?
C31 C26 C27 . . . 118.43(11) y
C31 C26 C25 . . . 123.78(11) y
C27 C26 C25 . . . 117.77(11) y
C28 C27 C26 . . . 121.20(12) y
C28 C27 H27 . . . 119.5(9) ?
C26 C27 H27 . . . 119.3(9) ?
C27 C28 C29 . . . 119.94(13) y
C27 C28 H28 . . . 118.2(11) ?
C29 C28 H28 . . . 121.8(11) ?
C30 C29 C28 . . . 119.46(12) y
C30 C29 H29 . . . 118.0(10) ?
C28 C29 H29 . . . 122.5(10) ?
C29 C30 C31 . . . 120.53(13) y
C29 C30 H30 . . . 121.2(10) ?
C31 C30 H30 . . . 118.2(10) ?
C26 C31 C30 . . . 120.42(12) y
C26 C31 H31 . . . 120.1(9) ?
C30 C31 H31 . . . 119.5(9) ?
N1 C32 C33 . . . 115.98(10) y
N1 C32 H32A . . . 107.3(9) ?
C33 C32 H32A . . . 105.9(9) ?
N1 C32 H32B . . . 111.9(9) ?
C33 C32 H32B . . . 109.0(9) ?
H32A C32 H32B . . . 106.0(12) ?
C34 C33 C38 . . . 118.56(12) y
C34 C33 C32 . . . 121.56(11) y
C38 C33 C32 . . . 119.80(12) y
C33 C34 C35 . . . 120.77(14) y
C33 C34 H34 . . . 120.0(10) ?
C35 C34 H34 . . . 119.2(10) ?
C36 C35 C34 . . . 120.08(15) y
C36 C35 H35 . . . 121.0(11) ?
C34 C35 H35 . . . 118.9(11) ?
C37 C36 C35 . . . 119.61(13) y
C37 C36 H36 . . . 122.6(11) ?
C35 C36 H36 . . . 117.7(11) ?
C36 C37 C38 . . . 120.46(14) y
C36 C37 H37 . . . 118.8(12) ?
C38 C37 H37 . . . 120.7(12) ?
C37 C38 C33 . . . 120.52(14) y
C37 C38 H38 . . . 119.1(11) ?
C33 C38 H38 . . . 120.4(11) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mg1 N4 . . 2.0322(11) y
Mg1 N2 . . 2.0350(11) y
Mg1 N1 . . 2.0393(11) y
Mg1 N3 . . 2.0547(11) y
N1 C21 . . 1.3303(15) y
N1 C32 . . 1.4734(15) y
N2 C23 . . 1.3287(16) y
N2 C25 . . 1.4657(15) y
C1 C2 . . 1.5225(17) y
C1 H1a . . 0.97(2) ?
C1 H1b . . 0.970(18) ?
C1 H1c . . 0.96(2) ?
C2 N3 . . 1.3274(16) y
C2 C3 . . 1.4121(17) y
C3 C4 . . 1.4101(17) y
C3 H3 . . 0.944(15) ?
N3 C13 . . 1.4773(15) y
C4 N4 . . 1.3291(16) y
C4 C5 . . 1.5151(16) y
N4 C6 . . 1.4711(15) y
C5 H5a . . 0.991(18) ?
C5 H5b . . 0.962(17) ?
C5 H5c . . 0.983(16) ?
C6 C7 . . 1.5182(16) y
C6 H6a . . 1.001(16) ?
C6 H6b . . 0.962(16) ?
C7 C8 . . 1.3873(18) y
C7 C12 . . 1.3932(17) y
C8 C9 . . 1.3994(19) y
C8 H8 . . 0.971(16) ?
C9 C10 . . 1.377(2) y
C9 H9 . . 0.974(18) ?
C10 C11 . . 1.387(2) y
C10 H10 . . 0.997(19) ?
C11 C12 . . 1.3857(19) y
C11 H11 . . 0.958(19) ?
C12 H12 . . 0.954(19) ?
C13 C14 . . 1.5169(17) y
C13 H12a . . 1.022(17) ?
C13 H12b . . 1.016(16) ?
C14 C15 . . 1.3905(18) y
C14 C19 . . 1.3952(18) y
C15 C16 . . 1.389(2) y
C15 H15 . . 0.992(17) ?
C16 C17 . . 1.386(2) y
C16 H16 . . 0.96(2) ?
C17 C18 . . 1.385(2) y
C17 H17 . . 0.98(2) ?
C18 C19 . . 1.3928(19) y
C18 H18 . . 0.972(19) ?
C19 H19 . . 0.996(16) ?
C20 C21 . . 1.5140(17) y
C20 H20a . . 0.981(16) ?
C20 H20b . . 0.980(18) ?
C20 H20c . . 0.983(17) ?
C21 C22 . . 1.4140(17) y
C22 C23 . . 1.4110(17) y
C22 H22 . . 1.007(16) ?
C23 C24 . . 1.5187(16) y
C24 H24a . . 0.96(2) ?
C24 H24b . . 1.02(2) ?
C24 H24c . . 0.988(19) ?
C25 C26 . . 1.5239(17) y
C25 H25a . . 0.988(16) ?
C25 H25b . . 0.983(16) ?
C26 C31 . . 1.3920(17) y
C26 C27 . . 1.3968(17) y
C27 C28 . . 1.3880(19) y
C27 H27 . . 0.969(16) ?
C28 C29 . . 1.391(2) y
C28 H28 . . 0.941(18) ?
C29 C30 . . 1.385(2) y
C29 H29 . . 0.971(17) ?
C30 C31 . . 1.3979(18) y
C30 H30 . . 0.970(17) ?
C31 H31 . . 1.017(16) ?
C32 C33 . . 1.5196(16) y
C32 H32a . . 1.016(15) ?
C32 H32b . . 1.006(15) ?
C33 C34 . . 1.3868(19) y
C33 C38 . . 1.3931(18) y
C34 C35 . . 1.3952(19) y
C34 H34 . . 0.980(18) ?
C35 C36 . . 1.381(2) y
C35 H35 . . 0.992(19) ?
C36 C37 . . 1.380(2) y
C36 H36 . . 1.03(2) ?
C37 C38 . . 1.390(2) y
C37 H37 . . 0.98(2) ?
C38 H38 . . 1.006(19) ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N4 MG1 N1 C21 . . . . -145.59(9) y
N2 MG1 N1 C21 . . . . -13.31(9) y
N3 MG1 N1 C21 . . . . 103.90(9) y
N4 MG1 N1 C32 . . . . 33.65(9) y
N2 MG1 N1 C32 . . . . 165.93(8) y
N3 MG1 N1 C32 . . . . -76.86(9) y
N4 MG1 N2 C23 . . . . 137.79(9) y
N1 MG1 N2 C23 . . . . 18.29(10) y
N3 MG1 N2 C23 . . . . -110.81(9) y
N4 MG1 N2 C25 . . . . -59.03(10) y
N1 MG1 N2 C25 . . . . -178.54(8) y
N3 MG1 N2 C25 . . . . 52.37(9) y
N3 C2 C3 C4 . . . . -9.5(2) y
C1 C2 C3 C4 . . . . 168.81(12) y
C3 C2 N3 C13 . . . . 175.97(11) y
C1 C2 N3 C13 . . . . -2.18(17) y
C3 C2 N3 MG1 . . . . -4.55(16) y
C1 C2 N3 MG1 . . . . 177.30(9) y
N4 MG1 N3 C2 . . . . 11.99(10) y
N2 MG1 N3 C2 . . . . -120.02(9) y
N1 MG1 N3 C2 . . . . 130.43(9) y
N4 MG1 N3 C13 . . . . -168.52(8) y
N2 MG1 N3 C13 . . . . 59.47(9) y
N1 MG1 N3 C13 . . . . -50.08(10) y
C2 C3 C4 N4 . . . . 10.5(2) y
C2 C3 C4 C5 . . . . -166.25(12) y
C3 C4 N4 C6 . . . . -173.30(11) y
C5 C4 N4 C6 . . . . 3.31(16) y
C3 C4 N4 MG1 . . . . 2.90(16) y
C5 C4 N4 MG1 . . . . 179.51(9) y
N2 MG1 N4 C4 . . . . 107.33(10) y
N1 MG1 N4 C4 . . . . -140.68(9) y
N3 MG1 N4 C4 . . . . -11.17(10) y
N2 MG1 N4 C6 . . . . -76.51(10) y
N1 MG1 N4 C6 . . . . 35.49(9) y
N3 MG1 N4 C6 . . . . 164.99(8) y
C4 N4 C6 C7 . . . . -81.58(14) y
MG1 N4 C6 C7 . . . . 102.05(11) y
N4 C6 C7 C8 . . . . -22.41(18) y
N4 C6 C7 C12 . . . . 160.85(12) y
C12 C7 C8 C9 . . . . 0.3(2) y
C6 C7 C8 C9 . . . . -176.42(12) y
C7 C8 C9 C10 . . . . 0.5(2) y
C8 C9 C10 C11 . . . . -0.9(2) y
C9 C10 C11 C12 . . . . 0.5(2) y
C10 C11 C12 C7 . . . . 0.3(2) y
C8 C7 C12 C11 . . . . -0.7(2) y
C6 C7 C12 C11 . . . . 176.16(13) y
C2 N3 C13 C14 . . . . 107.52(13) y
MG1 N3 C13 C14 . . . . -71.99(12) y
N3 C13 C14 C15 . . . . 120.25(13) y
N3 C13 C14 C19 . . . . -61.44(16) y
C19 C14 C15 C16 . . . . -0.89(19) y
C13 C14 C15 C16 . . . . 177.49(12) y
C14 C15 C16 C17 . . . . 1.0(2) y
C15 C16 C17 C18 . . . . -0.5(2) y
C16 C17 C18 C19 . . . . -0.1(2) y
C17 C18 C19 C14 . . . . 0.26(19) y
C15 C14 C19 C18 . . . . 0.25(18) y
C13 C14 C19 C18 . . . . -178.10(11) y
C32 N1 C21 C22 . . . . -175.05(10) y
MG1 N1 C21 C22 . . . . 4.21(16) y
C32 N1 C21 C20 . . . . 3.23(15) y
MG1 N1 C21 C20 . . . . -177.51(8) y
N1 C21 C22 C23 . . . . 6.5(2) y
C20 C21 C22 C23 . . . . -171.89(12) y
C25 N2 C23 C22 . . . . -177.16(11) y
MG1 N2 C23 C22 . . . . -14.47(16) y
C25 N2 C23 C24 . . . . 2.76(16) y
MG1 N2 C23 C24 . . . . 165.44(9) y
C21 C22 C23 N2 . . . . -0.6(2) y
C21 C22 C23 C24 . . . . 179.46(12) y
C23 N2 C25 C26 . . . . -86.72(14) y
MG1 N2 C25 C26 . . . . 109.49(11) y
N2 C25 C26 C31 . . . . 13.14(18) y
N2 C25 C26 C27 . . . . -168.12(11) y
C31 C26 C27 C28 . . . . 1.17(19) y
C25 C26 C27 C28 . . . . -177.64(12) y
C26 C27 C28 C29 . . . . -1.0(2) y
C27 C28 C29 C30 . . . . -0.1(2) y
C28 C29 C30 C31 . . . . 1.0(2) y
C27 C26 C31 C30 . . . . -0.24(19) y
C25 C26 C31 C30 . . . . 178.49(12) y
C29 C30 C31 C26 . . . . -0.9(2) y
C21 N1 C32 C33 . . . . -77.61(14) y
MG1 N1 C32 C33 . . . . 103.10(11) y
N1 C32 C33 C34 . . . . -31.28(18) y
N1 C32 C33 C38 . . . . 151.94(12) y
C38 C33 C34 C35 . . . . -0.1(2) y
C32 C33 C34 C35 . . . . -176.92(13) y
C33 C34 C35 C36 . . . . 0.0(2) y
C34 C35 C36 C37 . . . . -0.1(3) y
C35 C36 C37 C38 . . . . 0.2(3) y
C36 C37 C38 C33 . . . . -0.3(2) y
C34 C33 C38 C37 . . . . 0.3(2) y
C32 C33 C38 C37 . . . . 177.15(13) y
