#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:21:35 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180074 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/20/7052039.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_7052039
loop_
_publ_author_name
'Zheng, Zhanjiang'
'Zhao, Gang'
'Fablet, Rémy'
'Bouyahyi, Miloud'
'Thomas, Christophe M.'
'Roisnel, Thierry'
'Casagrande Jr, Osvaldo'
'Carpentier, Jean-François'
_publ_section_title
;
 Zinc and enolato-magnesium complexes based on bi-, tri- and
 tetradentate aminophenolate ligands
;
_journal_issue                   12
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2279
_journal_paper_doi               10.1039/b812754a
_journal_volume                  32
_journal_year                    2008
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C38 H47 Mg N3 O2'
_chemical_formula_sum            'C38 H47 Mg N3 O2'
_chemical_formula_weight         602.1
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2006-11-21T09:45:24-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 108.702(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.4793(6)
_cell_length_b                   22.4925(13)
_cell_length_c                   15.5746(9)
_cell_measurement_reflns_used    3761
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.08
_cell_measurement_theta_min      2.74
_cell_measurement_wavelength     0.71073
_cell_volume                     3477.2(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.087
_diffrn_reflns_av_unetI/netI     0.0837
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            35729
_diffrn_reflns_theta_full        27.69
_diffrn_reflns_theta_max         27.69
_diffrn_reflns_theta_min         2.74
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.981
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.15
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         8082
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.012
_refine_ls_R_factor_all          0.1053
_refine_ls_R_factor_gt           0.0542
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0571P)²+1.1791P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1402
_reflns_number_gt                4998
_reflns_number_total             8082
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b812754a.txt
_cod_data_source_block           job_3
_cod_original_cell_volume        3477.2(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7052039
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'
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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.82565(7) 0.24500(3) 0.72607(5) 0.01442(17) Uani 1 d . . .
N1 N 0.91125(17) 0.19627(7) 0.84944(12) 0.0162(4) Uani 1 d . . .
C1 C 0.8481(2) 0.18794(9) 0.91126(15) 0.0213(5) Uani 1 d . . .
H1 H 0.7606 0.2042 0.9 0.026 Uiso 1 calc R . .
C2 C 0.9057(2) 0.15667(10) 0.99029(16) 0.0241(5) Uani 1 d . . .
H2 H 0.8582 0.1512 1.0324 0.029 Uiso 1 calc R . .
C3 C 1.0337(2) 0.13332(9) 1.00743(15) 0.0250(5) Uani 1 d . . .
H3 H 1.0751 0.1113 1.0613 0.03 Uiso 1 calc R . .
C4 C 1.1002(2) 0.14239(9) 0.94538(15) 0.0208(5) Uani 1 d . . .
H4 H 1.1887 0.1274 0.9564 0.025 Uiso 1 calc R . .
C5 C 1.0361(2) 0.17379(8) 0.86623(14) 0.0158(4) Uani 1 d . . .
C6 C 1.0965(2) 0.18256(9) 0.79164(14) 0.0171(4) Uani 1 d . . .
H6A H 1.1959 0.184 0.818 0.021 Uiso 1 calc R . .
H6B H 1.0726 0.1484 0.7495 0.021 Uiso 1 calc R . .
N11 N 0.83476(17) 0.19760(7) 0.60626(12) 0.0184(4) Uani 1 d . . .
C11 C 0.7303(2) 0.16794(10) 0.54837(16) 0.0247(5) Uani 1 d . . .
H11 H 0.6491 0.1645 0.5628 0.03 Uiso 1 calc R . .
C12 C 0.7361(2) 0.14241(11) 0.46938(17) 0.0314(6) Uani 1 d . . .
H12 H 0.6601 0.1223 0.4299 0.038 Uiso 1 calc R . .
C13 C 0.8551(3) 0.14656(11) 0.44843(17) 0.0323(6) Uani 1 d . . .
H13 H 0.8617 0.1298 0.394 0.039 Uiso 1 calc R . .
C14 C 0.9635(2) 0.17549(10) 0.50829(16) 0.0251(5) Uani 1 d . . .
H14 H 1.0465 0.1781 0.4961 0.03 Uiso 1 calc R . .
C15 C 0.9507(2) 0.20062(9) 0.58606(14) 0.0179(5) Uani 1 d . . .
C16 C 1.0643(2) 0.23528(9) 0.65109(14) 0.0173(4) Uani 1 d . . .
H16A H 1.1513 0.2161 0.6557 0.021 Uiso 1 calc R . .
H16B H 1.0655 0.2761 0.6278 0.021 Uiso 1 calc R . .
N17 N 1.04819(16) 0.23783(7) 0.74114(11) 0.0143(4) Uani 1 d . . .
O21 O 0.84476(13) 0.32908(6) 0.72362(10) 0.0177(3) Uani 1 d . . .
C21 C 0.9403(2) 0.36709(9) 0.72284(14) 0.0146(4) Uani 1 d . . .
C22 C 1.0774(2) 0.35009(9) 0.75419(14) 0.0151(4) Uani 1 d . . .
C24 C 0.9082(2) 0.42678(9) 0.69144(14) 0.0156(4) Uani 1 d . . .
C25 C 0.7611(2) 0.44827(9) 0.66074(15) 0.0180(5) Uani 1 d . . .
C23 C 1.1194(2) 0.28950(9) 0.79495(14) 0.0160(4) Uani 1 d . . .
H23A H 1.2171 0.2847 0.8052 0.019 Uiso 1 calc R . .
H23B H 1.1058 0.2883 0.855 0.019 Uiso 1 calc R . .
C27 C 0.6686(2) 0.41154(10) 0.58168(16) 0.0245(5) Uani 1 d . . .
H27A H 0.5765 0.4271 0.5651 0.037 Uiso 1 calc R . .
H27B H 0.6693 0.3699 0.6003 0.037 Uiso 1 calc R . .
H27C H 0.7011 0.4143 0.5294 0.037 Uiso 1 calc R . .
C26 C 0.7064(2) 0.44435(10) 0.74122(16) 0.0221(5) Uani 1 d . . .
H26A H 0.6126 0.4579 0.7221 0.033 Uiso 1 calc R . .
H26B H 0.7609 0.4696 0.7908 0.033 Uiso 1 calc R . .
H26C H 0.7109 0.4031 0.7621 0.033 Uiso 1 calc R . .
C28 C 0.7488(2) 0.51319(9) 0.62829(17) 0.0257(5) Uani 1 d . . .
H28A H 0.654 0.5253 0.6093 0.038 Uiso 1 calc R . .
H28B H 0.7833 0.5168 0.577 0.038 Uiso 1 calc R . .
H28C H 0.8014 0.5388 0.6779 0.038 Uiso 1 calc R . .
C29 C 1.0144(2) 0.46552(9) 0.69679(14) 0.0169(4) Uani 1 d . . .
H29 H 0.9928 0.5052 0.6763 0.02 Uiso 1 calc R . .
C30 C 1.1502(2) 0.44979(9) 0.73024(14) 0.0166(4) Uani 1 d . . .
C31 C 1.1788(2) 0.39088(9) 0.75651(14) 0.0165(4) Uani 1 d . . .
H31 H 1.27 0.378 0.7766 0.02 Uiso 1 calc R . .
C32 C 1.2630(2) 0.49503(10) 0.73579(16) 0.0223(5) Uani 1 d . . .
C33 C 1.3922(2) 0.47924(11) 0.81154(19) 0.0352(6) Uani 1 d . . .
H33A H 1.4218 0.4393 0.801 0.053 Uiso 1 calc R . .
H33B H 1.3754 0.4801 0.8699 0.053 Uiso 1 calc R . .
H33C H 1.4626 0.5082 0.8124 0.053 Uiso 1 calc R . .
C34 C 1.2929(3) 0.49496(14) 0.64568(19) 0.0485(8) Uani 1 d . . .
H34A H 1.3188 0.4548 0.6332 0.073 Uiso 1 calc R . .
H34B H 1.3667 0.5226 0.6495 0.073 Uiso 1 calc R . .
H34C H 1.2122 0.5074 0.5967 0.073 Uiso 1 calc R . .
C35 C 1.2221(3) 0.55743(10) 0.7550(2) 0.0462(8) Uani 1 d . . .
H35A H 1.1392 0.569 0.7074 0.069 Uiso 1 calc R . .
H35B H 1.2941 0.5855 0.7561 0.069 Uiso 1 calc R . .
H35C H 1.2068 0.5579 0.8138 0.069 Uiso 1 calc R . .
O41 O 0.64829(14) 0.22867(7) 0.72461(11) 0.0254(4) Uani 1 d . . .
C41 C 0.5196(2) 0.24326(10) 0.69680(15) 0.0202(5) Uani 1 d . . .
C42 C 0.4684(3) 0.29530(11) 0.7106(2) 0.0334(6) Uani 1 d . . .
H42A H 0.527(3) 0.3278(13) 0.7451(19) 0.05 Uiso 1 d . . .
H42B H 0.373(3) 0.3020(12) 0.6887(19) 0.05 Uiso 1 d . . .
C43 C 0.4299(2) 0.19353(9) 0.64761(15) 0.0176(5) Uani 1 d . . .
C44 C 0.4001(2) 0.14658(9) 0.69811(15) 0.0182(5) Uani 1 d . . .
C45 C 0.4562(2) 0.14711(10) 0.80029(15) 0.0232(5) Uani 1 d . . .
H45A H 0.5091 0.1834 0.8204 0.035 Uiso 0.5 calc PR . .
H45B H 0.514 0.1123 0.8211 0.035 Uiso 0.5 calc PR . .
H45C H 0.3819 0.146 0.8256 0.035 Uiso 0.5 calc PR . .
H45D H 0.4276 0.1111 0.8244 0.035 Uiso 0.5 calc PR . .
H45E H 0.4227 0.1822 0.8237 0.035 Uiso 0.5 calc PR . .
H45F H 0.5548 0.1484 0.8191 0.035 Uiso 0.5 calc PR . .
C46 C 0.3214(2) 0.09972(9) 0.65274(16) 0.0232(5) Uani 1 d . . .
H46 H 0.2981 0.069 0.6869 0.028 Uiso 1 calc R . .
C47 C 0.2753(2) 0.09628(10) 0.55816(17) 0.0262(5) Uani 1 d . . .
C48 C 0.1911(3) 0.04426(11) 0.51003(19) 0.0387(7) Uani 1 d . . .
H48A H 0.1779 0.0165 0.5549 0.058 Uiso 0.5 calc PR . .
H48B H 0.2375 0.0239 0.4729 0.058 Uiso 0.5 calc PR . .
H48C H 0.1034 0.0587 0.471 0.058 Uiso 0.5 calc PR . .
H48D H 0.168 0.0495 0.4443 0.058 Uiso 0.5 calc PR . .
H48E H 0.1083 0.0421 0.5263 0.058 Uiso 0.5 calc PR . .
H48F H 0.2424 0.0074 0.5282 0.058 Uiso 0.5 calc PR . .
C49 C 0.3091(2) 0.14219(10) 0.50987(16) 0.0243(5) Uani 1 d . . .
H49 H 0.2803 0.1402 0.4456 0.029 Uiso 1 calc R . .
C50 C 0.3841(2) 0.19114(9) 0.55299(16) 0.0208(5) Uani 1 d . . .
C51 C 0.4161(2) 0.24041(10) 0.49675(17) 0.0281(5) Uani 1 d . . .
H51A H 0.469 0.2713 0.537 0.042 Uiso 0.5 calc PR . .
H51B H 0.332 0.2576 0.457 0.042 Uiso 0.5 calc PR . .
H51C H 0.468 0.2241 0.4599 0.042 Uiso 0.5 calc PR . .
H51D H 0.377 0.2308 0.4322 0.042 Uiso 0.5 calc PR . .
H51E H 0.514 0.2444 0.5122 0.042 Uiso 0.5 calc PR . .
H51F H 0.378 0.2779 0.5094 0.042 Uiso 0.5 calc PR . .
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 0 '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'
O O 0.0106 0.006 '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
_geom_angle_publ_flag
O41 Mg1 O21 107.61(7) . . ?
O41 Mg1 N1 92.22(7) . . ?
O21 Mg1 N1 120.65(7) . . ?
O41 Mg1 N11 102.00(7) . . ?
O21 Mg1 N11 115.82(7) . . ?
N1 Mg1 N11 113.39(7) . . ?
O41 Mg1 N17 163.93(7) . . ?
O21 Mg1 N17 87.80(6) . . ?
N1 Mg1 N17 75.56(6) . . ?
N11 Mg1 N17 74.24(7) . . ?
C1 N1 C5 118.60(18) . . ?
C1 N1 Mg1 123.55(14) . . ?
C5 N1 Mg1 117.84(13) . . ?
N1 C1 C2 122.4(2) . . ?
N1 C1 H1 118.8 . . ?
C2 C1 H1 118.8 . . ?
C1 C2 C3 119.0(2) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 H2 120.5 . . ?
C4 C3 C2 119.1(2) . . ?
C4 C3 H3 120.5 . . ?
C2 C3 H3 120.5 . . ?
C3 C4 C5 119.2(2) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 121.64(19) . . ?
N1 C5 C6 115.08(18) . . ?
C4 C5 C6 123.21(19) . . ?
N17 C6 C5 111.46(16) . . ?
N17 C6 H6A 109.3 . . ?
C5 C6 H6A 109.3 . . ?
N17 C6 H6B 109.3 . . ?
C5 C6 H6B 109.3 . . ?
H6A C6 H6B 108 . . ?
C11 N11 C15 117.81(19) . . ?
C11 N11 Mg1 124.41(15) . . ?
C15 N11 Mg1 117.69(14) . . ?
N11 C11 C12 123.0(2) . . ?
N11 C11 H11 118.5 . . ?
C12 C11 H11 118.5 . . ?
C11 C12 C13 118.8(2) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
C14 C13 C12 118.6(2) . . ?
C14 C13 H13 120.7 . . ?
C12 C13 H13 120.7 . . ?
C13 C14 C15 119.7(2) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
N11 C15 C14 122.1(2) . . ?
N11 C15 C16 116.39(18) . . ?
C14 C15 C16 121.48(19) . . ?
N17 C16 C15 110.75(17) . . ?
N17 C16 H16A 109.5 . . ?
C15 C16 H16A 109.5 . . ?
N17 C16 H16B 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C16 N17 C6 110.65(15) . . ?
C16 N17 C23 112.29(16) . . ?
C6 N17 C23 109.56(16) . . ?
C16 N17 Mg1 109.44(12) . . ?
C6 N17 Mg1 106.31(12) . . ?
C23 N17 Mg1 108.39(11) . . ?
C21 O21 Mg1 136.81(13) . . ?
O21 C21 C22 120.76(18) . . ?
O21 C21 C24 121.01(18) . . ?
C22 C21 C24 118.22(18) . . ?
C31 C22 C21 120.81(18) . . ?
C31 C22 C23 117.82(18) . . ?
C21 C22 C23 121.08(17) . . ?
C29 C24 C21 118.04(18) . . ?
C29 C24 C25 121.54(18) . . ?
C21 C24 C25 120.21(17) . . ?
C28 C25 C24 111.74(17) . . ?
C28 C25 C26 107.98(17) . . ?
C24 C25 C26 109.06(17) . . ?
C28 C25 C27 106.38(18) . . ?
C24 C25 C27 113.01(17) . . ?
C26 C25 C27 108.49(18) . . ?
N17 C23 C22 116.32(17) . . ?
N17 C23 H23A 108.2 . . ?
C22 C23 H23A 108.2 . . ?
N17 C23 H23B 108.2 . . ?
C22 C23 H23B 108.2 . . ?
H23A C23 H23B 107.4 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C24 C29 C30 124.26(19) . . ?
C24 C29 H29 117.9 . . ?
C30 C29 H29 117.9 . . ?
C31 C30 C29 116.68(18) . . ?
C31 C30 C32 121.58(19) . . ?
C29 C30 C32 121.73(18) . . ?
C30 C31 C22 121.90(19) . . ?
C30 C31 H31 119.1 . . ?
C22 C31 H31 119.1 . . ?
C35 C32 C33 107.4(2) . . ?
C35 C32 C34 109.5(2) . . ?
C33 C32 C34 108.4(2) . . ?
C35 C32 C30 111.12(18) . . ?
C33 C32 C30 111.37(18) . . ?
C34 C32 C30 109.03(19) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C41 O41 Mg1 148.74(14) . . ?
O41 C41 C42 126.0(2) . . ?
O41 C41 C43 112.88(18) . . ?
C42 C41 C43 121.1(2) . . ?
C41 C42 H42A 121.4(16) . . ?
C41 C42 H42B 120.6(17) . . ?
H42A C42 H42B 118(2) . . ?
C50 C43 C44 119.8(2) . . ?
C50 C43 C41 120.88(19) . . ?
C44 C43 C41 119.1(2) . . ?
C46 C44 C43 119.2(2) . . ?
C46 C44 C45 120.74(19) . . ?
C43 C44 C45 120.06(19) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C44 C45 H45D 109.5 . . ?
H45A C45 H45D 141.1 . . ?
H45B C45 H45D 56.3 . . ?
H45C C45 H45D 56.3 . . ?
C44 C45 H45E 109.5 . . ?
H45A C45 H45E 56.3 . . ?
H45B C45 H45E 141.1 . . ?
H45C C45 H45E 56.3 . . ?
H45D C45 H45E 109.5 . . ?
C44 C45 H45F 109.5 . . ?
H45A C45 H45F 56.3 . . ?
H45B C45 H45F 56.3 . . ?
H45C C45 H45F 141.1 . . ?
H45D C45 H45F 109.5 . . ?
H45E C45 H45F 109.5 . . ?
C44 C46 C47 121.9(2) . . ?
C44 C46 H46 119.1 . . ?
C47 C46 H46 119.1 . . ?
C49 C47 C46 117.9(2) . . ?
C49 C47 C48 121.1(2) . . ?
C46 C47 C48 121.0(2) . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C48 H48D 109.5 . . ?
H48A C48 H48D 141.1 . . ?
H48B C48 H48D 56.3 . . ?
H48C C48 H48D 56.3 . . ?
C47 C48 H48E 109.5 . . ?
H48A C48 H48E 56.3 . . ?
H48B C48 H48E 141.1 . . ?
H48C C48 H48E 56.3 . . ?
H48D C48 H48E 109.5 . . ?
C47 C48 H48F 109.5 . . ?
H48A C48 H48F 56.3 . . ?
H48B C48 H48F 56.3 . . ?
H48C C48 H48F 141.1 . . ?
H48D C48 H48F 109.5 . . ?
H48E C48 H48F 109.5 . . ?
C47 C49 C50 121.9(2) . . ?
C47 C49 H49 119 . . ?
C50 C49 H49 119 . . ?
C49 C50 C43 119.2(2) . . ?
C49 C50 C51 119.6(2) . . ?
C43 C50 C51 121.1(2) . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C51 H51D 109.5 . . ?
H51A C51 H51D 141.1 . . ?
H51B C51 H51D 56.3 . . ?
H51C C51 H51D 56.3 . . ?
C50 C51 H51E 109.5 . . ?
H51A C51 H51E 56.3 . . ?
H51B C51 H51E 141.1 . . ?
H51C C51 H51E 56.3 . . ?
H51D C51 H51E 109.5 . . ?
C50 C51 H51F 109.5 . . ?
H51A C51 H51F 56.3 . . ?
H51B C51 H51F 56.3 . . ?
H51C C51 H51F 141.1 . . ?
H51D C51 H51F 109.5 . . ?
H51E C51 H51F 109.5 . . ?
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 O41 1.8876(16) . ?
Mg1 O21 1.9032(15) . ?
Mg1 N1 2.1430(18) . ?
Mg1 N11 2.1777(19) . ?
Mg1 N17 2.2734(17) . ?
N1 C1 1.345(3) . ?
N1 C5 1.348(3) . ?
C1 C2 1.377(3) . ?
C1 H1 0.95 . ?
C2 C3 1.385(3) . ?
C2 H2 0.95 . ?
C3 C4 1.376(3) . ?
C3 H3 0.95 . ?
C4 C5 1.392(3) . ?
C4 H4 0.95 . ?
C5 C6 1.504(3) . ?
C6 N17 1.471(2) . ?
C6 H6A 0.99 . ?
C6 H6B 0.99 . ?
N11 C11 1.350(3) . ?
N11 C15 1.351(3) . ?
C11 C12 1.377(3) . ?
C11 H11 0.95 . ?
C12 C13 1.390(3) . ?
C12 H12 0.95 . ?
C13 C14 1.380(3) . ?
C13 H13 0.95 . ?
C14 C15 1.382(3) . ?
C14 H14 0.95 . ?
C15 C16 1.509(3) . ?
C16 N17 1.466(3) . ?
C16 H16A 0.99 . ?
C16 H16B 0.99 . ?
N17 C23 1.486(2) . ?
O21 C21 1.319(2) . ?
C21 C22 1.415(3) . ?
C21 C24 1.431(3) . ?
C22 C31 1.396(3) . ?
C22 C23 1.508(3) . ?
C24 C29 1.395(3) . ?
C24 C25 1.538(3) . ?
C25 C28 1.537(3) . ?
C25 C26 1.539(3) . ?
C25 C27 1.540(3) . ?
C23 H23A 0.99 . ?
C23 H23B 0.99 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 C30 1.396(3) . ?
C29 H29 0.95 . ?
C30 C31 1.391(3) . ?
C30 C32 1.541(3) . ?
C31 H31 0.95 . ?
C32 C35 1.525(3) . ?
C32 C33 1.526(3) . ?
C32 C34 1.533(3) . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
O41 C41 1.319(2) . ?
C41 C42 1.333(3) . ?
C41 C43 1.503(3) . ?
C42 H42A 1.00(3) . ?
C42 H42B 0.96(3) . ?
C43 C50 1.397(3) . ?
C43 C44 1.410(3) . ?
C44 C46 1.384(3) . ?
C44 C45 1.509(3) . ?
C45 H45A 0.98 . ?
C45 H45B 0.98 . ?
C45 H45C 0.98 . ?
C45 H45D 0.98 . ?
C45 H45E 0.98 . ?
C45 H45F 0.98 . ?
C46 C47 1.397(3) . ?
C46 H46 0.95 . ?
C47 C49 1.389(3) . ?
C47 C48 1.512(3) . ?
C48 H48A 0.98 . ?
C48 H48B 0.98 . ?
C48 H48C 0.98 . ?
C48 H48D 0.98 . ?
C48 H48E 0.98 . ?
C48 H48F 0.98 . ?
C49 C50 1.394(3) . ?
C49 H49 0.95 . ?
C50 C51 1.515(3) . ?
C51 H51A 0.98 . ?
C51 H51B 0.98 . ?
C51 H51C 0.98 . ?
C51 H51D 0.98 . ?
C51 H51E 0.98 . ?
C51 H51F 0.98 . ?
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_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O41 Mg1 N1 C1 -26.02(17) . . . . ?
O21 Mg1 N1 C1 86.00(17) . . . . ?
N11 Mg1 N1 C1 -130.11(16) . . . . ?
N17 Mg1 N1 C1 164.54(17) . . . . ?
O41 Mg1 N1 C5 155.21(15) . . . . ?
O21 Mg1 N1 C5 -92.77(15) . . . . ?
N11 Mg1 N1 C5 51.12(16) . . . . ?
N17 Mg1 N1 C5 -14.23(14) . . . . ?
C5 N1 C1 C2 -0.9(3) . . . . ?
Mg1 N1 C1 C2 -179.66(16) . . . . ?
N1 C1 C2 C3 0.6(3) . . . . ?
C1 C2 C3 C4 0.5(3) . . . . ?
C2 C3 C4 C5 -1.2(3) . . . . ?
C1 N1 C5 C4 0.1(3) . . . . ?
Mg1 N1 C5 C4 178.94(15) . . . . ?
C1 N1 C5 C6 177.17(18) . . . . ?
Mg1 N1 C5 C6 -4.0(2) . . . . ?
C3 C4 C5 N1 1.0(3) . . . . ?
C3 C4 C5 C6 -175.86(19) . . . . ?
N1 C5 C6 N17 31.1(2) . . . . ?
C4 C5 C6 N17 -151.93(19) . . . . ?
O41 Mg1 N11 C11 2.75(18) . . . . ?
O21 Mg1 N11 C11 -113.77(17) . . . . ?
N1 Mg1 N11 C11 100.51(17) . . . . ?
N17 Mg1 N11 C11 166.65(18) . . . . ?
O41 Mg1 N11 C15 179.25(14) . . . . ?
O21 Mg1 N11 C15 62.73(16) . . . . ?
N1 Mg1 N11 C15 -82.99(16) . . . . ?
N17 Mg1 N11 C15 -16.85(14) . . . . ?
C15 N11 C11 C12 -1.8(3) . . . . ?
Mg1 N11 C11 C12 174.67(18) . . . . ?
N11 C11 C12 C13 0.8(4) . . . . ?
C11 C12 C13 C14 0.8(4) . . . . ?
C12 C13 C14 C15 -1.4(4) . . . . ?
C11 N11 C15 C14 1.2(3) . . . . ?
Mg1 N11 C15 C14 -175.53(16) . . . . ?
C11 N11 C15 C16 178.65(18) . . . . ?
Mg1 N11 C15 C16 1.9(2) . . . . ?
C13 C14 C15 N11 0.4(3) . . . . ?
C13 C14 C15 C16 -176.9(2) . . . . ?
N11 C15 C16 N17 23.9(2) . . . . ?
C14 C15 C16 N17 -158.66(19) . . . . ?
C15 C16 N17 C6 80.8(2) . . . . ?
C15 C16 N17 C23 -156.48(16) . . . . ?
C15 C16 N17 Mg1 -36.07(18) . . . . ?
C5 C6 N17 C16 -158.59(16) . . . . ?
C5 C6 N17 C23 77.1(2) . . . . ?
C5 C6 N17 Mg1 -39.84(18) . . . . ?
O41 Mg1 N17 C16 106.9(3) . . . . ?
O21 Mg1 N17 C16 -89.24(13) . . . . ?
N1 Mg1 N17 C16 148.30(13) . . . . ?
N11 Mg1 N17 C16 28.39(12) . . . . ?
O41 Mg1 N17 C6 -12.7(3) . . . . ?
O21 Mg1 N17 C6 151.22(13) . . . . ?
N1 Mg1 N17 C6 28.76(12) . . . . ?
N11 Mg1 N17 C6 -91.15(13) . . . . ?
O41 Mg1 N17 C23 -130.4(3) . . . . ?
O21 Mg1 N17 C23 33.52(13) . . . . ?
N1 Mg1 N17 C23 -88.94(13) . . . . ?
N11 Mg1 N17 C23 151.15(13) . . . . ?
O41 Mg1 O21 C21 -179.39(19) . . . . ?
N1 Mg1 O21 C21 77.0(2) . . . . ?
N11 Mg1 O21 C21 -66.1(2) . . . . ?
N17 Mg1 O21 C21 5.2(2) . . . . ?
Mg1 O21 C21 C22 -21.6(3) . . . . ?
Mg1 O21 C21 C24 159.20(16) . . . . ?
O21 C21 C22 C31 -177.62(19) . . . . ?
C24 C21 C22 C31 1.6(3) . . . . ?
O21 C21 C22 C23 -4.0(3) . . . . ?
C24 C21 C22 C23 175.20(18) . . . . ?
O21 C21 C24 C29 176.77(18) . . . . ?
C22 C21 C24 C29 -2.4(3) . . . . ?
O21 C21 C24 C25 2.0(3) . . . . ?
C22 C21 C24 C25 -177.23(18) . . . . ?
C29 C24 C25 C28 6.3(3) . . . . ?
C21 C24 C25 C28 -179.09(19) . . . . ?
C29 C24 C25 C26 -113.0(2) . . . . ?
C21 C24 C25 C26 61.6(2) . . . . ?
C29 C24 C25 C27 126.2(2) . . . . ?
C21 C24 C25 C27 -59.1(3) . . . . ?
C16 N17 C23 C22 58.9(2) . . . . ?
C6 N17 C23 C22 -177.70(17) . . . . ?
Mg1 N17 C23 C22 -62.09(19) . . . . ?
C31 C22 C23 N17 -135.17(19) . . . . ?
C21 C22 C23 N17 51.0(3) . . . . ?
C21 C24 C29 C30 0.5(3) . . . . ?
C25 C24 C29 C30 175.19(19) . . . . ?
C24 C29 C30 C31 2.4(3) . . . . ?
C24 C29 C30 C32 -179.0(2) . . . . ?
C29 C30 C31 C22 -3.3(3) . . . . ?
C32 C30 C31 C22 178.08(19) . . . . ?
C21 C22 C31 C30 1.4(3) . . . . ?
C23 C22 C31 C30 -172.45(19) . . . . ?
C31 C30 C32 C35 -148.6(2) . . . . ?
C29 C30 C32 C35 32.8(3) . . . . ?
C31 C30 C32 C33 -28.9(3) . . . . ?
C29 C30 C32 C33 152.5(2) . . . . ?
C31 C30 C32 C34 90.7(3) . . . . ?
C29 C30 C32 C34 -87.9(3) . . . . ?
O21 Mg1 O41 C41 34.1(3) . . . . ?
N1 Mg1 O41 C41 157.3(3) . . . . ?
N11 Mg1 O41 C41 -88.2(3) . . . . ?
N17 Mg1 O41 C41 -162.8(3) . . . . ?
Mg1 O41 C41 C42 -56.9(4) . . . . ?
Mg1 O41 C41 C43 124.5(3) . . . . ?
O41 C41 C43 C50 -97.7(2) . . . . ?
C42 C41 C43 C50 83.6(3) . . . . ?
O41 C41 C43 C44 77.6(2) . . . . ?
C42 C41 C43 C44 -101.1(3) . . . . ?
C50 C43 C44 C46 -2.3(3) . . . . ?
C41 C43 C44 C46 -177.72(19) . . . . ?
C50 C43 C44 C45 176.32(19) . . . . ?
C41 C43 C44 C45 0.9(3) . . . . ?
C43 C44 C46 C47 2.8(3) . . . . ?
C45 C44 C46 C47 -175.9(2) . . . . ?
C44 C46 C47 C49 -0.9(3) . . . . ?
C44 C46 C47 C48 179.1(2) . . . . ?
C46 C47 C49 C50 -1.4(3) . . . . ?
C48 C47 C49 C50 178.6(2) . . . . ?
C47 C49 C50 C43 1.8(3) . . . . ?
C47 C49 C50 C51 -179.0(2) . . . . ?
C44 C43 C50 C49 0.1(3) . . . . ?
C41 C43 C50 C49 175.43(19) . . . . ?
C44 C43 C50 C51 -179.11(19) . . . . ?
C41 C43 C50 C51 -3.8(3) . . . . ?
