#------------------------------------------------------------------------------
#$Date: 2017-04-05 12:13:58 +0300 (Wed, 05 Apr 2017) $
#$Revision: 194956 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/11/93/7119397.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_7119397
loop_
_publ_author_name
'Davin, Laia'
'McLellan, Ross'
'Hernán-Gómez, Alberto'
'Clegg, William'
'Kennedy, Alan R.'
'Mertens, Maria'
'Stepek, Iain A.'
'Hevia, Eva'
_publ_section_title
;
 Regioselective magnesiation of N-heterocyclic molecules: securing
 insecure cyclic anions by a β-diketiminate-magnesium clamp.
;
_journal_issue                   26
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              3653
_journal_page_last               3656
_journal_paper_doi               10.1039/c6cc09675a
_journal_volume                  53
_journal_year                    2017
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C73 H96 Mg2 N8'
_chemical_formula_sum            'C73 H96 Mg2 N8'
_chemical_formula_weight         1134.2
_chemical_name_systematic
;
 ?
;
_chemical_properties_physical
', Air-sensitive,Moisture-sensitive,Oxygen-sensitive'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_date             2013-03-22T11:29:21-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2016-11-28 deposited with the CCDC.
2017-01-06 downloaded from the CCDC.
;
_cell_angle_alpha                96.729(7)
_cell_angle_beta                 109.851(8)
_cell_angle_gamma                103.994(7)
_cell_formula_units_Z            1
_cell_length_a                   10.7648(8)
_cell_length_b                   12.8654(11)
_cell_length_c                   13.4034(12)
_cell_measurement_reflns_used    4313
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.8689
_cell_measurement_theta_min      3.0469
_cell_measurement_wavelength     0.71073
_cell_volume                     1653.3(3)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 16.0727
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_UB_11      0.0264562000
_diffrn_orient_matrix_UB_12      0.0580875000
_diffrn_orient_matrix_UB_13      0.0152468000
_diffrn_orient_matrix_UB_21      -0.0333240000
_diffrn_orient_matrix_UB_22      0.0032249000
_diffrn_orient_matrix_UB_23      -0.0546674000
_diffrn_orient_matrix_UB_31      -0.0598969000
_diffrn_orient_matrix_UB_32      0.0023320000
_diffrn_orient_matrix_UB_33      0.0101485000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_unetI/netI     0.0772
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13766
_diffrn_reflns_theta_full        27
_diffrn_reflns_theta_max         27
_diffrn_reflns_theta_min         3.05
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.94809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             614
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.509
_refine_diff_density_min         -0.367
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         13766
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.082
_refine_ls_R_factor_all          0.1062
_refine_ls_R_factor_gt           0.0776
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1074P)²+1.4283P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2137
_refine_ls_wR_factor_ref         0.24
_reflns_number_gt                9992
_reflns_number_total             13766
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c6cc09675a2.cif
_cod_data_source_block           iain2
_cod_depositor_comments
'Adding full bibliography for 7119393--7119397.cif.'
_cod_original_cell_volume        1653.3(2)
_cod_database_code               7119397
loop_
_space_group_symop_operation_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 -0.16663(9) 0.89766(7) 0.89378(7) 0.0150(2) Uani 1 1 d . . .
N1 N -0.3109(2) 0.76906(17) 0.90887(16) 0.0167(5) Uani 1 1 d . . .
N2 N -0.2994(2) 0.90569(17) 0.74534(16) 0.0157(5) Uani 1 1 d . . .
N3 N 0.1584(2) 0.96753(17) 0.99580(16) 0.0153(5) Uani 1 1 d . . .
N4 N 0.1907(3) 0.8045(2) 0.8581(2) 0.0392(7) Uani 1 1 d . . .
C1 C -0.2488(3) 0.9562(2) 0.6706(2) 0.0182(6) Uani 1 1 d . . .
C2 C -0.2250(3) 1.0688(2) 0.6746(2) 0.0204(6) Uani 1 1 d . . .
C3 C -0.1728(3) 1.1138(3) 0.6021(2) 0.0264(7) Uani 1 1 d . . .
H3 H -0.1545 1.1903 0.605 0.032 Uiso 1 1 calc R . .
C4 C -0.1475(3) 1.0493(3) 0.5264(2) 0.0312(8) Uani 1 1 d . . .
H4 H -0.1137 1.0811 0.4766 0.037 Uiso 1 1 calc R . .
C5 C -0.1712(3) 0.9385(3) 0.5229(2) 0.0303(8) Uani 1 1 d . . .
H5 H -0.1542 0.8946 0.4699 0.036 Uiso 1 1 calc R . .
C6 C -0.2192(3) 0.8900(2) 0.5949(2) 0.0225(6) Uani 1 1 d . . .
C7 C -0.2525(3) 1.1431(2) 0.7557(2) 0.0209(6) Uani 1 1 d . . .
H7 H -0.3051 1.0957 0.7911 0.025 Uiso 1 1 calc R . .
C8 C -0.1176(3) 1.2180(2) 0.8444(2) 0.0322(7) Uani 1 1 d . . .
H8A H -0.0614 1.1732 0.8798 0.048 Uiso 1 1 calc R . .
H8B H -0.1387 1.2611 0.8984 0.048 Uiso 1 1 calc R . .
H8C H -0.0663 1.2676 0.812 0.048 Uiso 1 1 calc R . .
C9 C -0.3401(3) 1.2136(3) 0.7009(3) 0.0331(8) Uani 1 1 d . . .
H9A H -0.2894 1.2624 0.6675 0.05 Uiso 1 1 calc R . .
H9B H -0.3595 1.2575 0.7555 0.05 Uiso 1 1 calc R . .
H9C H -0.4276 1.1658 0.6449 0.05 Uiso 1 1 calc R . .
C10 C -0.2433(3) 0.7679(2) 0.5909(2) 0.0301(7) Uani 1 1 d . . .
H10 H -0.2315 0.7567 0.6657 0.036 Uiso 1 1 calc R . .
C11 C -0.3888(4) 0.6995(3) 0.5152(3) 0.0471(9) Uani 1 1 d . . .
H11A H -0.4559 0.7189 0.5423 0.071 Uiso 1 1 calc R . .
H11B H -0.3976 0.6215 0.5121 0.071 Uiso 1 1 calc R . .
H11C H -0.4068 0.7141 0.4422 0.071 Uiso 1 1 calc R . .
C12 C -0.1372(4) 0.7256(3) 0.5592(3) 0.0499(11) Uani 1 1 d . . .
H12A H -0.1489 0.7325 0.4848 0.075 Uiso 1 1 calc R . .
H12B H -0.1517 0.6484 0.5636 0.075 Uiso 1 1 calc R . .
H12C H -0.0434 0.7691 0.6091 0.075 Uiso 1 1 calc R . .
C13 C -0.4356(3) 0.8726(2) 0.7200(2) 0.0195(6) Uani 1 1 d . . .
C14 C -0.5318(3) 0.9037(2) 0.6237(2) 0.0267(7) Uani 1 1 d . . .
H14A H -0.5234 0.9817 0.6422 0.04 Uiso 1 1 calc R . .
H14B H -0.6276 0.8596 0.6058 0.04 Uiso 1 1 calc R . .
H14C H -0.5064 0.8897 0.5608 0.04 Uiso 1 1 calc R . .
C15 C -0.5003(3) 0.8083(2) 0.7762(2) 0.0196(6) Uani 1 1 d . . .
H15 H -0.5957 0.8015 0.7575 0.024 Uiso 1 1 calc R . .
C16 C -0.4454(3) 0.7523(2) 0.8561(2) 0.0191(6) Uani 1 1 d . . .
C17 C -0.5516(3) 0.6673(2) 0.8776(2) 0.0291(7) Uani 1 1 d . . .
H17A H -0.5408 0.5947 0.8601 0.044 Uiso 1 1 calc R . .
H17B H -0.6448 0.6671 0.8323 0.044 Uiso 1 1 calc R . .
H17C H -0.538 0.6849 0.9544 0.044 Uiso 1 1 calc R . .
C18 C -0.2706(3) 0.6975(2) 0.9807(2) 0.0212(6) Uani 1 1 d . . .
C19 C -0.2682(3) 0.7162(2) 1.0855(2) 0.0264(7) Uani 1 1 d . . .
C20 C -0.2295(3) 0.6429(3) 1.1506(3) 0.0341(8) Uani 1 1 d . . .
H20 H -0.2262 0.6547 1.2229 0.041 Uiso 1 1 calc R . .
C21 C -0.1963(3) 0.5540(3) 1.1117(3) 0.0360(8) Uani 1 1 d . . .
H21 H -0.1724 0.5042 1.1566 0.043 Uiso 1 1 calc R . .
C22 C -0.1976(3) 0.5371(2) 1.0085(3) 0.0322(7) Uani 1 1 d . . .
H22 H -0.1736 0.4759 0.9827 0.039 Uiso 1 1 calc R . .
C23 C -0.2335(3) 0.6083(2) 0.9408(2) 0.0251(6) Uani 1 1 d . . .
C24 C -0.3001(3) 0.8144(3) 1.1329(2) 0.0297(7) Uani 1 1 d . . .
H24 H -0.3383 0.8502 1.0719 0.036 Uiso 1 1 calc R . .
C25 C -0.4080(4) 0.7852(4) 1.1830(3) 0.0543(11) Uani 1 1 d . . .
H25A H -0.4912 0.7294 1.1299 0.081 Uiso 1 1 calc R . .
H25B H -0.432 0.851 1.2039 0.081 Uiso 1 1 calc R . .
H25C H -0.3703 0.7563 1.2475 0.081 Uiso 1 1 calc R . .
C26 C -0.1691(3) 0.8993(3) 1.2169(3) 0.0400(8) Uani 1 1 d . . .
H26A H -0.13 0.8674 1.2788 0.06 Uiso 1 1 calc R . .
H26B H -0.1923 0.964 1.242 0.06 Uiso 1 1 calc R . .
H26C H -0.1011 0.9209 1.1838 0.06 Uiso 1 1 calc R . .
C27 C -0.2330(3) 0.5894(2) 0.8278(2) 0.0308(7) Uani 1 1 d . . .
H27 H -0.2148 0.6628 0.8083 0.037 Uiso 1 1 calc R . .
C28 C -0.3738(4) 0.5171(3) 0.7427(3) 0.0479(10) Uani 1 1 d . . .
H28A H -0.4011 0.4475 0.7642 0.072 Uiso 1 1 calc R . .
H28B H -0.3666 0.5025 0.6718 0.072 Uiso 1 1 calc R . .
H28C H -0.4436 0.5551 0.7379 0.072 Uiso 1 1 calc R . .
C29 C -0.1181(4) 0.5424(3) 0.8202(3) 0.0442(9) Uani 1 1 d . . .
H29A H -0.0286 0.5895 0.8742 0.066 Uiso 1 1 calc R . .
H29B H -0.1166 0.5394 0.7472 0.066 Uiso 1 1 calc R . .
H29C H -0.1356 0.4683 0.8343 0.066 Uiso 1 1 calc R . .
C32 C 0.2834(3) 0.9574(2) 1.0046(2) 0.0213(6) Uani 1 1 d . . .
H32 H 0.3639 1.0078 1.0601 0.026 Uiso 1 1 calc R . .
C31 C 0.2988(3) 0.8778(3) 0.9372(2) 0.0323(8) Uani 1 1 d . . .
H31 H 0.3894 0.8746 0.9472 0.039 Uiso 1 1 calc R . .
C30 C 0.0675(3) 0.8152(2) 0.8507(2) 0.0294(7) Uani 1 1 d . . .
H30 H -0.0116 0.7639 0.7945 0.035 Uiso 1 1 calc R . .
C33 C 0.0422(3) 0.8941(2) 0.9170(2) 0.0168(6) Uani 1 1 d . . .
C40 C -0.2167(13) 0.3941(12) 0.4846(10) 0.083(4) Uani 0.5 1 d PU A -1
H40A H -0.2905 0.3987 0.4196 0.124 Uiso 0.5 1 calc PR A -1
H40B H -0.2328 0.4205 0.5494 0.124 Uiso 0.5 1 calc PR A -1
H40C H -0.2165 0.3176 0.481 0.124 Uiso 0.5 1 calc PR A -1
C34 C -0.0833(5) 0.4616(5) 0.4905(5) 0.0429(16) Uani 0.5 1 d PGU A -1
C35 C -0.0749(6) 0.5100(5) 0.4047(4) 0.056(3) Uani 0.5 1 d PGU A -1
H35 H -0.1557 0.4977 0.3413 0.067 Uiso 0.5 1 calc PR A -1
C36 C 0.0517(8) 0.5766(5) 0.4115(5) 0.055(2) Uani 0.5 1 d PGU A -1
H36 H 0.0575 0.6097 0.3528 0.066 Uiso 0.5 1 calc PR A -1
C37 C 0.1700(6) 0.5947(5) 0.5041(7) 0.068(3) Uani 0.5 1 d PGU A -1
H37 H 0.2565 0.6402 0.5088 0.082 Uiso 0.5 1 calc PR A -1
C38 C 0.1616(5) 0.5463(5) 0.5900(5) 0.071(2) Uani 0.5 1 d PGU A -1
H38 H 0.2424 0.5587 0.6533 0.085 Uiso 0.5 1 calc PR A -1
C39 C 0.0350(7) 0.4797(5) 0.5832(4) 0.039(2) Uani 0.5 1 d PGU A -1
H39 H 0.0292 0.4467 0.6419 0.047 Uiso 0.5 1 calc PR A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mg Mg 0.0486 0.0363 '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'
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'
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 93.07(9) . .
N2 Mg1 N3 105.17(8) . 2_577
N1 Mg1 N3 103.33(9) . 2_577
N2 Mg1 C33 120.37(9) . .
N1 Mg1 C33 122.38(9) . .
N3 Mg1 C33 109.86(9) 2_577 .
C16 N1 C18 117.5(2) . .
C16 N1 Mg1 120.73(18) . .
C18 N1 Mg1 121.67(17) . .
C13 N2 C1 118.3(2) . .
C13 N2 Mg1 120.08(18) . .
C1 N2 Mg1 121.40(16) . .
C32 N3 C33 118.7(2) . .
C32 N3 Mg1 114.39(16) . 2_577
C33 N3 Mg1 126.85(15) . 2_577
C31 N4 C30 114.8(2) . .
C2 C1 C6 120.5(3) . .
C2 C1 N2 121.0(2) . .
C6 C1 N2 118.5(2) . .
C3 C2 C1 118.6(2) . .
C3 C2 C7 119.1(3) . .
C1 C2 C7 122.3(2) . .
C4 C3 C2 121.2(3) . .
C4 C3 H3 119.4 . .
C2 C3 H3 119.4 . .
C3 C4 C5 119.9(3) . .
C3 C4 H4 120 . .
C5 C4 H4 120 . .
C4 C5 C6 121.4(3) . .
C4 C5 H5 119.3 . .
C6 C5 H5 119.3 . .
C5 C6 C1 118.4(3) . .
C5 C6 C10 120.8(2) . .
C1 C6 C10 120.8(3) . .
C2 C7 C8 111.4(2) . .
C2 C7 C9 112.1(2) . .
C8 C7 C9 109.2(2) . .
C2 C7 H7 108 . .
C8 C7 H7 108 . .
C9 C7 H7 108 . .
C7 C8 H8A 109.5 . .
C7 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C7 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C7 C9 H9A 109.5 . .
C7 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C7 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C11 C10 C6 112.5(2) . .
C11 C10 C12 109.7(3) . .
C6 C10 C12 112.2(3) . .
C11 C10 H10 107.4 . .
C6 C10 H10 107.4 . .
C12 C10 H10 107.4 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
N2 C13 C15 124.3(2) . .
N2 C13 C14 120.0(2) . .
C15 C13 C14 115.7(2) . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 C16 129.8(2) . .
C13 C15 H15 115.1 . .
C16 C15 H15 115.1 . .
N1 C16 C15 124.0(3) . .
N1 C16 C17 120.9(2) . .
C15 C16 C17 115.1(2) . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C19 C18 C23 121.3(2) . .
C19 C18 N1 121.1(2) . .
C23 C18 N1 117.6(2) . .
C18 C19 C20 118.1(3) . .
C18 C19 C24 122.6(3) . .
C20 C19 C24 119.2(3) . .
C21 C20 C19 121.2(3) . .
C21 C20 H20 119.4 . .
C19 C20 H20 119.4 . .
C22 C21 C20 120.2(3) . .
C22 C21 H21 119.9 . .
C20 C21 H21 119.9 . .
C21 C22 C23 121.1(3) . .
C21 C22 H22 119.5 . .
C23 C22 H22 119.5 . .
C22 C23 C18 118.2(3) . .
C22 C23 C27 120.5(2) . .
C18 C23 C27 121.3(2) . .
C19 C24 C25 113.8(3) . .
C19 C24 C26 111.6(2) . .
C25 C24 C26 109.3(3) . .
C19 C24 H24 107.3 . .
C25 C24 H24 107.3 . .
C26 C24 H24 107.3 . .
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 . .
C23 C27 C29 113.2(2) . .
C23 C27 C28 112.4(3) . .
C29 C27 C28 110.0(2) . .
C23 C27 H27 107 . .
C29 C27 H27 107 . .
C28 C27 H27 107 . .
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 . .
N3 C32 C31 122.7(2) . .
N3 C32 H32 118.6 . .
C31 C32 H32 118.6 . .
N4 C31 C32 121.9(2) . .
N4 C31 H31 119.1 . .
C32 C31 H31 119.1 . .
N4 C30 C33 127.1(3) . .
N4 C30 H30 116.5 . .
C33 C30 H30 116.5 . .
N3 C33 C30 114.8(2) . .
N3 C33 Mg1 123.24(16) . .
C30 C33 Mg1 121.92(19) . .
C35 C34 C39 120 . .
C35 C34 C40 120.1(7) . .
C39 C34 C40 119.9(7) . .
C34 C35 C36 120 . .
C34 C35 H35 120 . .
C36 C35 H35 120 . .
C37 C36 C35 120 . .
C37 C36 H36 120 . .
C35 C36 H36 120 . .
C36 C37 C38 120 . .
C36 C37 H37 120 . .
C38 C37 H37 120 . .
C39 C38 C37 120 . .
C39 C38 H38 120 . .
C37 C38 H38 120 . .
C38 C39 C34 120 . .
C38 C39 H39 120 . .
C34 C39 H39 120 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 N2 2.049(2) .
Mg1 N1 2.059(2) .
Mg1 N3 2.108(2) 2_577
Mg1 C33 2.175(3) .
N1 C16 1.328(3) .
N1 C18 1.443(3) .
N2 C13 1.331(3) .
N2 C1 1.440(3) .
N3 C32 1.349(3) .
N3 C33 1.368(3) .
N3 Mg1 2.108(2) 2_577
N4 C31 1.328(4) .
N4 C30 1.338(3) .
C1 C2 1.400(4) .
C1 C6 1.416(3) .
C2 C3 1.393(4) .
C2 C7 1.515(3) .
C3 C4 1.376(4) .
C3 H3 0.95 .
C4 C5 1.378(4) .
C4 H4 0.95 .
C5 C6 1.383(4) .
C5 H5 0.95 .
C6 C10 1.520(4) .
C7 C8 1.528(4) .
C7 C9 1.533(3) .
C7 H7 1 .
C8 H8A 0.98 .
C8 H8B 0.98 .
C8 H8C 0.98 .
C9 H9A 0.98 .
C9 H9B 0.98 .
C9 H9C 0.98 .
C10 C11 1.517(4) .
C10 C12 1.535(4) .
C10 H10 1 .
C11 H11A 0.98 .
C11 H11B 0.98 .
C11 H11C 0.98 .
C12 H12A 0.98 .
C12 H12B 0.98 .
C12 H12C 0.98 .
C13 C15 1.401(4) .
C13 C14 1.520(3) .
C14 H14A 0.98 .
C14 H14B 0.98 .
C14 H14C 0.98 .
C15 C16 1.404(4) .
C15 H15 0.95 .
C16 C17 1.509(4) .
C17 H17A 0.98 .
C17 H17B 0.98 .
C17 H17C 0.98 .
C18 C19 1.387(4) .
C18 C23 1.409(4) .
C19 C20 1.401(4) .
C19 C24 1.512(4) .
C20 C21 1.375(4) .
C20 H20 0.95 .
C21 C22 1.370(4) .
C21 H21 0.95 .
C22 C23 1.392(4) .
C22 H22 0.95 .
C23 C27 1.508(4) .
C24 C25 1.524(4) .
C24 C26 1.529(4) .
C24 H24 1 .
C25 H25A 0.98 .
C25 H25B 0.98 .
C25 H25C 0.98 .
C26 H26A 0.98 .
C26 H26B 0.98 .
C26 H26C 0.98 .
C27 C29 1.529(4) .
C27 C28 1.536(4) .
C27 H27 1 .
C28 H28A 0.98 .
C28 H28B 0.98 .
C28 H28C 0.98 .
C29 H29A 0.98 .
C29 H29B 0.98 .
C29 H29C 0.98 .
C32 C31 1.364(3) .
C32 H32 0.95 .
C31 H31 0.95 .
C30 C33 1.407(3) .
C30 H30 0.95 .
C40 C34 1.459(11) .
C40 H40A 0.98 .
C40 H40B 0.98 .
C40 H40C 0.98 .
C34 C35 1.39 .
C34 C39 1.39 .
C35 C36 1.39 .
C35 H35 0.95 .
C36 C37 1.39 .
C36 H36 0.95 .
C37 C38 1.39 .
C37 H37 0.95 .
C38 C39 1.39 .
C38 H38 0.95 .
C39 H39 0.95 .
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
N2 Mg1 N1 C16 -24.32(19) .
N3 Mg1 N1 C16 82.1(2) 2_577
C33 Mg1 N1 C16 -153.64(18) .
N2 Mg1 N1 C18 158.85(18) .
N3 Mg1 N1 C18 -94.77(18) 2_577
C33 Mg1 N1 C18 29.5(2) .
N1 Mg1 N2 C13 27.28(19) .
N3 Mg1 N2 C13 -77.4(2) 2_577
C33 Mg1 N2 C13 158.05(18) .
N1 Mg1 N2 C1 -158.66(18) .
N3 Mg1 N2 C1 96.64(18) 2_577
C33 Mg1 N2 C1 -27.9(2) .
C13 N2 C1 C2 85.9(3) .
Mg1 N2 C1 C2 -88.2(2) .
C13 N2 C1 C6 -96.1(3) .
Mg1 N2 C1 C6 89.7(3) .
C6 C1 C2 C3 0.5(4) .
N2 C1 C2 C3 178.5(2) .
C6 C1 C2 C7 -178.8(2) .
N2 C1 C2 C7 -0.9(4) .
C1 C2 C3 C4 1.3(4) .
C7 C2 C3 C4 -179.4(2) .
C2 C3 C4 C5 -1.3(4) .
C3 C4 C5 C6 -0.6(4) .
C4 C5 C6 C1 2.3(4) .
C4 C5 C6 C10 -179.3(3) .
C2 C1 C6 C5 -2.3(4) .
N2 C1 C6 C5 179.7(2) .
C2 C1 C6 C10 179.3(2) .
N2 C1 C6 C10 1.4(4) .
C3 C2 C7 C8 -71.8(3) .
C1 C2 C7 C8 107.6(3) .
C3 C2 C7 C9 50.9(3) .
C1 C2 C7 C9 -129.8(3) .
C5 C6 C10 C11 -89.4(3) .
C1 C6 C10 C11 88.9(3) .
C5 C6 C10 C12 34.9(4) .
C1 C6 C10 C12 -146.8(3) .
C1 N2 C13 C15 170.2(2) .
Mg1 N2 C13 C15 -15.6(3) .
C1 N2 C13 C14 -9.3(3) .
Mg1 N2 C13 C14 164.99(17) .
N2 C13 C15 C16 -10.6(4) .
C14 C13 C15 C16 168.9(3) .
C18 N1 C16 C15 -173.9(2) .
Mg1 N1 C16 C15 9.2(3) .
C18 N1 C16 C17 4.7(3) .
Mg1 N1 C16 C17 -172.27(17) .
C13 C15 C16 N1 14.3(4) .
C13 C15 C16 C17 -164.4(3) .
C16 N1 C18 C19 -82.0(3) .
Mg1 N1 C18 C19 94.9(3) .
C16 N1 C18 C23 98.2(3) .
Mg1 N1 C18 C23 -84.9(3) .
C23 C18 C19 C20 -0.8(4) .
N1 C18 C19 C20 179.3(3) .
C23 C18 C19 C24 176.7(3) .
N1 C18 C19 C24 -3.1(4) .
C18 C19 C20 C21 -0.7(5) .
C24 C19 C20 C21 -178.4(3) .
C19 C20 C21 C22 1.5(5) .
C20 C21 C22 C23 -0.6(5) .
C21 C22 C23 C18 -0.9(5) .
C21 C22 C23 C27 179.3(3) .
C19 C18 C23 C22 1.7(4) .
N1 C18 C23 C22 -178.5(3) .
C19 C18 C23 C27 -178.6(3) .
N1 C18 C23 C27 1.2(4) .
C18 C19 C24 C25 129.0(3) .
C20 C19 C24 C25 -53.5(4) .
C18 C19 C24 C26 -106.8(3) .
C20 C19 C24 C26 70.8(4) .
C22 C23 C27 C29 -35.0(4) .
C18 C23 C27 C29 145.2(3) .
C22 C23 C27 C28 90.4(3) .
C18 C23 C27 C28 -89.4(3) .
C33 N3 C32 C31 0.9(4) .
Mg1 N3 C32 C31 -177.4(2) 2_577
C30 N4 C31 C32 -0.3(5) .
N3 C32 C31 N4 -0.1(5) .
C31 N4 C30 C33 -0.2(5) .
C32 N3 C33 C30 -1.2(4) .
Mg1 N3 C33 C30 176.76(19) 2_577
C32 N3 C33 Mg1 179.04(19) .
Mg1 N3 C33 Mg1 -3.0(3) 2_577
N4 C30 C33 N3 1.0(5) .
N4 C30 C33 Mg1 -179.3(3) .
N2 Mg1 C33 N3 124.8(2) .
N1 Mg1 C33 N3 -118.8(2) .
N3 Mg1 C33 N3 2.5(3) 2_577
N2 Mg1 C33 C30 -54.9(3) .
N1 Mg1 C33 C30 61.5(3) .
N3 Mg1 C33 C30 -177.2(2) 2_577
C39 C34 C35 C36 0 .
C40 C34 C35 C36 178.4(10) .
C34 C35 C36 C37 0 .
C35 C36 C37 C38 0 .
C36 C37 C38 C39 0 .
C37 C38 C39 C34 0 .
C35 C34 C39 C38 0 .
C40 C34 C39 C38 -178.4(10) .
