#------------------------------------------------------------------------------
#$Date: 2015-07-04 13:35:48 +0300 (Sat, 04 Jul 2015) $
#$Revision: 140005 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/74/7117422.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_7117422
loop_
_publ_author_name
'Jani O. Moilanen'
'Benjamin M. Day'
'Thomas Pugh'
'Richard A. Layfield'
_publ_section_title
;
 Open-shell doublet character in a hexaazatrinaphthylene trianion complex
;
_journal_name_full               Chem.Commun.
_journal_page_first              11478
_journal_paper_doi               10.1039/C5cc04004C
_journal_volume                  51
_journal_year                    2015
_chemical_formula_moiety         'C111 H135 Mg3 N12, 1(C7 H8)'
_chemical_formula_sum            'C118 H143 Mg3 N12'
_chemical_formula_weight         1802.37
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
_space_group_crystal_system      hexagonal
_space_group_IT_number           176
_space_group_name_Hall           '-P 6c'
_space_group_name_H-M_alt        'P 63/m'
_symmetry_space_group_name_Hall  '-P 6c'
_symmetry_space_group_name_H-M   'P 63/m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2015-02-04
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2015-02-05 deposited with the CCDC.
2015-06-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            2
_cell_length_a                   15.9267(3)
_cell_length_b                   15.9267(3)
_cell_length_c                   24.0860(9)
_cell_measurement_reflns_used    11457
_cell_measurement_temperature    150.01(11)
_cell_measurement_theta_max      27.9950
_cell_measurement_theta_min      3.8810
_cell_volume                     5291.1(2)
_computing_cell_refinement
'CrysAlisPro, Agilent Technologies, Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET) (compiled Mar 27 2014,17:12:48)'
_computing_data_collection
'CrysAlisPro, Agilent Technologies, Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET) (compiled Mar 27 2014,17:12:48)'
_computing_data_reduction
'CrysAlisPro, Agilent Technologies, Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET) (compiled Mar 27 2014,17:12:48)'
_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_environment      N~2~
_diffrn_ambient_temperature      150.01(11)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0714
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
  1 omega  -54.00   76.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       19.4509    0.0000  -90.0000 130

  2 omega  -11.00   90.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       19.4509   77.0000   60.0000 101

  3 omega  -29.00    7.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -18.3571  -77.0000  150.0000 36

  4 omega   60.00   96.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -       19.4509 -178.0000   60.0000 36

  5 omega  -48.00   51.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -18.3571   77.0000  -90.0000 99

  6 omega  -95.00  -60.00   1.0000    7.5000
omega____ theta____ kappa____ phi______ frames
    -      -18.3571  178.0000   30.0000 35
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      -0.0246075000
_diffrn_orient_matrix_UB_12      -0.0212314000
_diffrn_orient_matrix_UB_13      -0.0251804000
_diffrn_orient_matrix_UB_21      -0.0447812000
_diffrn_orient_matrix_UB_22      -0.0231403000
_diffrn_orient_matrix_UB_23      0.0144631000
_diffrn_orient_matrix_UB_31      -0.0058359000
_diffrn_orient_matrix_UB_32      0.0407037000
_diffrn_orient_matrix_UB_33      -0.0048953000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0231
_diffrn_reflns_laue_measured_fraction_full 0.997
_diffrn_reflns_laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            44033
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.383
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    0.082
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81003
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'CrysAlisPro, Agilent Technologies, Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET) (compiled Mar 27 2014,17:12:48) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm.'
_exptl_crystal_colour            'dark red'
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_F_000             1942
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: toluene'
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.6
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.228
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3690
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0687
_refine_ls_R_factor_gt           0.0555
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0551P)²+4.1070P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1473
_refine_ls_wR_factor_ref         0.1548
_reflns_Friedel_coverage         0.000
_reflns_friedel_fraction_full    .
_reflns_friedel_fraction_max     .
_reflns_number_gt                3040
_reflns_number_total             3690
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5cc04004c2.cif
_cod_data_source_block           Mg3HAN
_cod_original_cell_volume        5291.1(3)
_cod_database_code               7117422
_shelxl_version_number           2014/6
_chemical_oxdiff_formula         C183H135N12Mg3
_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.
;
_reflns_odcompleteness_completeness 99.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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. Restrained distances
 C30-C24
 1.52 with sigma of 0.02
 C29-C30 = C30-C25
 2.5 with sigma of 0.02
3. Others
 Fixed Sof: C24(0.16667) C29(0.16667) H29(0.16667) C28(0.16667) H28(0.16667)
 C27(0.16667) H27(0.16667) C26(0.16667) H26(0.16667) C25(0.16667) H25(0.16667)
 C30(0.16667) H30A(0.16667) H30B(0.16667) H30C(0.16667)
4.a Ternary CH refined with riding coordinates:
 C18(H18), C21(H21)
4.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C10(H10), C14(H14), C15(H15), C16(H16),
 C29(H29), C28(H28), C27(H27), C26(H26), C25(H25)
4.c Fitted hexagon refined as free rotating group:
 C24(C29,C28,C27,C26,C25)
4.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C22(H22A,H22B,
 H22C), C23(H23A,H23B,H23C), C30(H30A,H30B,H30C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x-y, x, z+1/2'
'-y, x-y, z'
'-x, -y, z+1/2'
'-x+y, -x, z'
'y, -x+y, z+1/2'
'-x, -y, -z'
'-x+y, -x, -z-1/2'
'y, -x+y, -z'
'x, y, -z-1/2'
'x-y, x, -z'
'-y, x-y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.70004(6) 0.10011(6) 0.7500 0.0255(2) Uani 1 2 d S T P . .
N1 N 0.78423(16) 0.25024(16) 0.7500 0.0283(5) Uani 1 2 d S T P . .
N2 N 0.58986(16) 0.13339(16) 0.7500 0.0278(5) Uani 1 2 d S T P . .
N3 N 0.72886(12) 0.03253(12) 0.68684(7) 0.0286(4) Uani 1 1 d . . . . .
C1 C 0.72890(19) 0.2932(2) 0.7500 0.0267(6) Uani 1 2 d S T P . .
C2 C 0.62521(19) 0.23070(19) 0.7500 0.0265(6) Uani 1 2 d S T P . .
C3 C 0.4894(2) 0.07564(19) 0.7500 0.0282(6) Uani 1 2 d S T P . .
C4 C 0.4474(2) -0.0252(2) 0.7500 0.0351(7) Uani 1 2 d S T P . .
H4 H 0.4881 -0.0530 0.7500 0.042 Uiso 1 2 calc RS T P . .
C5 C 0.3480(2) -0.0852(2) 0.7500 0.0381(7) Uani 1 2 d S T P . .
H5 H 0.3208 -0.1536 0.7500 0.046 Uiso 1 2 calc RS T P . .
C6 C 0.2876(2) -0.0453(2) 0.7500 0.0356(7) Uani 1 2 d S T P . .
H6 H 0.2192 -0.0865 0.7500 0.043 Uiso 1 2 calc RS T P . .
C7 C 0.3273(2) 0.0542(2) 0.7500 0.0315(6) Uani 1 2 d S T P . .
H7 H 0.2857 0.0810 0.7500 0.038 Uiso 1 2 calc RS T P . .
C8 C 0.4284(2) 0.1164(2) 0.7500 0.0284(6) Uani 1 2 d S T P . .
C9 C 0.79193(14) 0.00207(14) 0.69691(9) 0.0304(4) Uani 1 1 d . . . . .
C10 C 0.8241(2) -0.0058(2) 0.7500 0.0305(6) Uani 1 2 d S T P . .
H10 H 0.8764 -0.0185 0.7500 0.037 Uiso 1 2 calc RS T P . .
C11 C 0.83374(17) -0.02790(18) 0.64914(10) 0.0427(6) Uani 1 1 d . . . . .
H11A H 0.8076 -0.0982 0.6503 0.064 Uiso 1 1 calc GR . . . .
H11B H 0.9045 0.0054 0.6525 0.064 Uiso 1 1 calc GR . . . .
H11C H 0.8161 -0.0103 0.6138 0.064 Uiso 1 1 calc GR . . . .
C12 C 0.69300(15) 0.02790(16) 0.63106(9) 0.0328(5) Uani 1 1 d . . . . .
C13 C 0.61764(16) -0.06005(17) 0.61029(10) 0.0388(5) Uani 1 1 d . . . . .
C14 C 0.58112(19) -0.0601(2) 0.55739(11) 0.0515(7) Uani 1 1 d . . . . .
H14 H 0.5299 -0.1190 0.5428 0.062 Uiso 1 1 calc R . . . .
C15 C 0.6176(2) 0.0229(2) 0.52599(11) 0.0596(7) Uani 1 1 d . . . . .
H15 H 0.5917 0.0212 0.4902 0.072 Uiso 1 1 calc R . . . .
C16 C 0.6917(2) 0.1084(2) 0.54667(11) 0.0535(7) Uani 1 1 d . . . . .
H16 H 0.7170 0.1654 0.5246 0.064 Uiso 1 1 calc R . . . .
C17 C 0.73061(17) 0.11359(18) 0.59916(10) 0.0412(5) Uani 1 1 d . . . . .
C18 C 0.57503(16) -0.15484(17) 0.64225(10) 0.0407(5) Uani 1 1 d . . . . .
H18 H 0.6097 -0.1419 0.6786 0.049 Uiso 1 1 calc R . . . .
C19 C 0.46711(19) -0.1957(2) 0.65408(14) 0.0576(7) Uani 1 1 d . . . . .
H19A H 0.4575 -0.1457 0.6718 0.086 Uiso 1 1 calc GR . . . .
H19B H 0.4439 -0.2517 0.6789 0.086 Uiso 1 1 calc GR . . . .
H19C H 0.4308 -0.2159 0.6191 0.086 Uiso 1 1 calc GR . . . .
C20 C 0.5885(2) -0.23102(19) 0.61099(13) 0.0560(7) Uani 1 1 d . . . . .
H20A H 0.5500 -0.2493 0.5768 0.084 Uiso 1 1 calc GR . . . .
H20B H 0.5669 -0.2884 0.6345 0.084 Uiso 1 1 calc GR . . . .
H20C H 0.6571 -0.2041 0.6017 0.084 Uiso 1 1 calc GR . . . .
C21 C 0.81394(19) 0.20900(18) 0.61877(11) 0.0493(6) Uani 1 1 d . . . . .
H21 H 0.8217 0.2027 0.6595 0.059 Uiso 1 1 calc R . . . .
C22 C 0.9087(2) 0.2306(3) 0.59081(16) 0.0798(10) Uani 1 1 d . . . . .
H22A H 0.9230 0.1790 0.5996 0.120 Uiso 1 1 calc GR . . . .
H22B H 0.9615 0.2928 0.6044 0.120 Uiso 1 1 calc GR . . . .
H22C H 0.9025 0.2341 0.5505 0.120 Uiso 1 1 calc GR . . . .
C23 C 0.7957(3) 0.2939(2) 0.61099(13) 0.0678(9) Uani 1 1 d . . . . .
H23A H 0.7932 0.3056 0.5713 0.102 Uiso 1 1 calc GR . . . .
H23B H 0.8484 0.3521 0.6283 0.102 Uiso 1 1 calc GR . . . .
H23C H 0.7340 0.2782 0.6284 0.102 Uiso 1 1 calc GR . . . .
C24 C 0.9241(18) -0.0421(5) 0.5010(7) 0.046(4) Uiso 0.1667 1 d D . . A -1
C29 C 0.9989(17) -0.0632(6) 0.5000(9) 0.045(4) Uiso 0.1667 1 d DG . . A -1
H29 H 0.9844 -0.1288 0.4998 0.054 Uiso 0.1667 1 calc R . . A -1
C28 C 1.0948(17) 0.0115(11) 0.4992(12) 0.061(6) Uiso 0.1667 1 d G . . A -1
H28 H 1.1458 -0.0029 0.4985 0.073 Uiso 0.1667 1 calc R . . A -1
C27 C 1.1159(19) 0.1074(8) 0.4995(12) 0.060(6) Uiso 0.1667 1 d G . . A -1
H27 H 1.1814 0.1585 0.4990 0.072 Uiso 0.1667 1 calc R . . A -1
C26 C 1.041(2) 0.1286(4) 0.5006(9) 0.056(5) Uiso 0.1667 1 d G . . A -1
H26 H 1.0556 0.1941 0.5008 0.067 Uiso 0.1667 1 calc R . . A -1
C25 C 0.945(2) 0.0538(7) 0.5013(8) 0.031(3) Uiso 0.1667 1 d DG . . A -1
H25 H 0.8942 0.0682 0.5021 0.038 Uiso 0.1667 1 calc R . . A -1
C30 C 0.8206(15) -0.1216(12) 0.5053(11) 0.092(7) Uiso 0.1667 1 d D . . A -1
H30A H 0.8069 -0.1462 0.5435 0.138 Uiso 0.1667 1 calc GR . . A -1
H30B H 0.8094 -0.1744 0.4800 0.138 Uiso 0.1667 1 calc GR . . A -1
H30C H 0.7778 -0.0963 0.4953 0.138 Uiso 0.1667 1 calc GR . . A -1
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 81.21(9) . .
N3 Mg1 N1 114.88(7) 10_557 .
N3 Mg1 N1 114.88(7) . .
N3 Mg1 N2 125.23(6) . .
N3 Mg1 N2 125.23(6) 10_557 .
N3 Mg1 N3 96.20(10) 10_557 .
C1 N1 Mg1 111.83(18) . .
C1 N1 C8 116.2(2) . 3_655
C8 N1 Mg1 132.01(18) 3_655 .
C2 N2 Mg1 111.77(18) 10_557 .
C2 N2 Mg1 111.77(18) . .
C2 N2 C2 0.0(2) 10_557 .
C2 N2 C3 116.0(2) . .
C2 N2 C3 116.0(2) 10_557 .
C3 N2 Mg1 132.25(18) . .
C9 N3 Mg1 117.58(14) . .
C9 N3 C12 119.90(17) . .
C12 N3 Mg1 122.07(13) . .
N1 C1 C2 122.5(2) . 3_655
N1 C1 C2 117.4(2) . 10_557
N1 C1 C2 117.4(2) . .
C2 C1 C2 0.0(2) . 10_557
C2 C1 C2 120.1(3) 3_655 10_557
C2 C1 C2 120.1(3) 3_655 .
N2 C2 C1 122.3(2) . 8_667
N2 C2 C1 117.8(2) . .
C1 C2 C1 119.9(3) 8_667 .
C2 C2 N2 0(10) 10_557 .
C2 C2 C1 0(10) 10_557 8_667
C2 C2 C1 0(10) 10_557 .
N2 C3 C4 119.4(2) . .
N2 C3 C8 121.6(2) . .
C4 C3 C8 119.0(3) . .
C5 C4 C3 121.3(3) . .
C4 C5 C6 119.9(3) . .
C7 C6 C5 120.0(3) . .
C6 C7 C8 120.8(3) . .
N1 C8 C3 121.4(2) 8_667 .
N1 C8 C7 119.5(2) 8_667 .
C7 C8 C3 119.0(2) . .
N3 C9 C10 124.8(2) . .
N3 C9 C11 120.17(19) . .
C10 C9 C11 115.07(19) . .
C9 C10 C9 130.8(3) . 10_557
C13 C12 N3 120.02(19) . .
C13 C12 C17 120.5(2) . .
C17 C12 N3 119.35(19) . .
C12 C13 C18 123.0(2) . .
C14 C13 C12 118.2(2) . .
C14 C13 C18 118.8(2) . .
C15 C14 C13 121.6(2) . .
C16 C15 C14 119.6(2) . .
C15 C16 C17 121.6(3) . .
C12 C17 C21 122.5(2) . .
C16 C17 C12 118.4(2) . .
C16 C17 C21 119.0(2) . .
C13 C18 C19 111.5(2) . .
C13 C18 C20 111.6(2) . .
C19 C18 C20 109.1(2) . .
C17 C21 C22 111.2(2) . .
C17 C21 C23 113.1(2) . .
C22 C21 C23 110.5(2) . .
C29 C24 C25 120.0 . .
C29 C24 C30 120.7(10) . .
C25 C24 C30 119.2(10) . .
C28 C29 C24 120.0 . .
C27 C28 C29 120.0 . .
C28 C27 C26 120.0 . .
C25 C26 C27 120.0 . .
C26 C25 C24 120.0 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 N1 2.076(2) .
Mg1 N2 2.071(2) .
Mg1 N3 2.0438(18) 10_557
Mg1 N3 2.0439(18) .
N1 C1 1.359(3) .
N1 C8 1.385(4) 3_655
N2 C2 1.359(3) 10_557
N2 C2 1.359(3) .
N2 C3 1.391(3) .
N3 C9 1.338(3) .
N3 C12 1.447(3) .
C1 C2 1.407(4) 3_655
C1 C2 1.440(4) .
C1 C2 1.440(4) 10_557
C2 C1 1.407(4) 8_667
C2 C2 0.000(10) 10_557
C3 C4 1.397(4) .
C3 C8 1.412(4) .
C4 C5 1.381(4) .
C5 C6 1.392(4) .
C6 C7 1.382(4) .
C7 C8 1.407(4) .
C8 N1 1.385(3) 8_667
C9 C10 1.406(2) .
C9 C11 1.521(3) .
C10 C9 1.406(2) 10_557
C12 C13 1.404(3) .
C12 C17 1.412(3) .
C13 C14 1.400(3) .
C13 C18 1.519(3) .
C14 C15 1.375(4) .
C15 C16 1.374(4) .
C16 C17 1.392(3) .
C17 C21 1.509(4) .
C18 C19 1.530(3) .
C18 C20 1.531(3) .
C21 C22 1.527(4) .
C21 C23 1.529(4) .
C24 C29 1.3900 .
C24 C25 1.3900 .
C24 C30 1.498(12) .
C29 C28 1.3900 .
C28 C27 1.3900 .
C27 C26 1.3900 .
C26 C25 1.3900 .
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
Mg1 N1 C1 C2 180.000(0) . . . 3_655
Mg1 N1 C1 C2 0.000(0) . . . .
Mg1 N1 C1 C2 0.000(0) . . . 10_557
Mg1 N2 C2 C1 180.000(0) . . . 8_667
Mg1 N2 C2 C1 0.000(0) . . . .
Mg1 N2 C2 C2 0(100) . . . 10_557
Mg1 N2 C3 C4 0.000(0) . . . .
Mg1 N2 C3 C8 180.000(0) . . . .
Mg1 N3 C9 C10 14.1(3) . . . .
Mg1 N3 C9 C11 -166.32(16) . . . .
Mg1 N3 C12 C13 -107.4(2) . . . .
Mg1 N3 C12 C17 68.9(2) . . . .
N1 C1 C2 N2 0.000(0) . . . .
N1 C1 C2 C1 180.000(0) . . . 8_667
N1 C1 C2 C2 0.00(3) . . . 10_557
N2 C3 C4 C5 180.000(0) . . . .
N2 C3 C8 N1 0.000(0) . . . 8_667
N2 C3 C8 C7 180.000(0) . . . .
N3 C9 C10 C9 9.5(5) . . . 10_557
N3 C12 C13 C14 176.2(2) . . . .
N3 C12 C13 C18 -4.5(3) . . . .
N3 C12 C17 C16 -176.8(2) . . . .
N3 C12 C17 C21 5.9(3) . . . .
C2 N2 C2 C1 0(100) 10_557 . . .
C2 N2 C2 C1 0(3) 10_557 . . 8_667
C2 N2 C3 C4 180.000(0) 10_557 . . .
C2 N2 C3 C4 180.000(0) . . . .
C2 N2 C3 C8 0.000(0) 10_557 . . .
C2 N2 C3 C8 0.000(0) . . . .
C2 C1 C2 N2 0(7) 10_557 . . .
C2 C1 C2 N2 180.000(0) 3_655 . . .
C2 C1 C2 C1 0.000(0) 3_655 . . 8_667
C2 C1 C2 C1 0(100) 10_557 . . 8_667
C2 C1 C2 C2 0(100) 3_655 . . 10_557
C3 N2 C2 C1 180.000(0) . . . .
C3 N2 C2 C1 0.000(0) . . . 8_667
C3 N2 C2 C2 0.00(5) . . . 10_557
C3 C4 C5 C6 0.000(0) . . . .
C4 C3 C8 N1 180.000(0) . . . 8_667
C4 C3 C8 C7 0.000(0) . . . .
C4 C5 C6 C7 0.000(0) . . . .
C5 C6 C7 C8 0.000(0) . . . .
C6 C7 C8 N1 180.000(0) . . . 8_667
C6 C7 C8 C3 0.000(0) . . . .
C8 N1 C1 C2 180.000(0) 3_655 . . 10_557
C8 N1 C1 C2 180.000(0) 3_655 . . .
C8 N1 C1 C2 0.000(0) 3_655 . . 3_655
C8 C3 C4 C5 0.000(0) . . . .
C9 N3 C12 C13 80.5(2) . . . .
C9 N3 C12 C17 -103.2(2) . . . .
C11 C9 C10 C9 -170.0(2) . . . 10_557
C12 N3 C9 C10 -173.4(2) . . . .
C12 N3 C9 C11 6.1(3) . . . .
C12 C13 C14 C15 0.3(4) . . . .
C12 C13 C18 C19 118.9(2) . . . .
C12 C13 C18 C20 -118.9(2) . . . .
C12 C17 C21 C22 101.6(3) . . . .
C12 C17 C21 C23 -133.5(2) . . . .
C13 C12 C17 C16 -0.5(3) . . . .
C13 C12 C17 C21 -177.7(2) . . . .
C13 C14 C15 C16 0.0(4) . . . .
C14 C13 C18 C19 -61.9(3) . . . .
C14 C13 C18 C20 60.4(3) . . . .
C14 C15 C16 C17 -0.6(4) . . . .
C15 C16 C17 C12 0.8(4) . . . .
C15 C16 C17 C21 178.2(3) . . . .
C16 C17 C21 C22 -75.7(3) . . . .
C16 C17 C21 C23 49.3(3) . . . .
C17 C12 C13 C14 -0.1(3) . . . .
C17 C12 C13 C18 179.2(2) . . . .
C18 C13 C14 C15 -179.0(2) . . . .
C24 C29 C28 C27 0.0 . . . .
C29 C24 C25 C26 0.0 . . . .
C29 C28 C27 C26 0.0 . . . .
C28 C27 C26 C25 0.0 . . . .
C27 C26 C25 C24 0.0 . . . .
C25 C24 C29 C28 0.0 . . . .
C30 C24 C29 C28 -176.3(17) . . . .
C30 C24 C25 C26 176.4(16) . . . .
