#------------------------------------------------------------------------------
#$Date: 2021-03-25 11:56:58 +0200 (Thu, 25 Mar 2021) $
#$Revision: 263317 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/12/1561254.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_1561254
loop_
_publ_author_name
'Amiri, Nesrine'
'Hajji, Melek'
'Taheur, Fadia Ben'
'Chevreux, Sylviane'
'Roisnel, Thierry'
'Lemercier, Gilles'
'Nasri, Habib'
_publ_section_title
;
 Two novel magnesium(II) meso-tetraphenylporphyrin-based coordination
 complexes: Syntheses, combined experimental and theoretical structures
 elucidation, spectroscopy, photophysical properties and antibacterial
 activity
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              477
_journal_page_last               484
_journal_paper_doi               10.1016/j.jssc.2017.11.018
_journal_volume                  258
_journal_year                    2018
_chemical_formula_moiety         'C72 H44 Mg N4 O8,2(C6 H12 N4)'
_chemical_formula_sum            'C84 H68 Mg N12 O8'
_chemical_formula_weight         1397.81
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 113.230(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.3912(9)
_cell_length_b                   11.5588(7)
_cell_length_c                   19.4079(11)
_cell_measurement_reflns_used    4762
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.79
_cell_measurement_theta_min      2.86
_cell_volume                     3585.1(4)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2006)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2006)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2006)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3359
_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_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_av_sigmaI/netI    0.0943
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            28085
_diffrn_reflns_theta_full        27.38
_diffrn_reflns_theta_max         27.38
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
[Sheldrick, G.M. (2002). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             732
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.447
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     475
_refine_ls_number_reflns         8053
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1750
_refine_ls_R_factor_gt           0.0761
_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)+(0.1178P)²+6.7103P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1676
_refine_ls_wR_factor_ref         0.2291
_reflns_number_gt                3954
_reflns_number_total             8053
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1.cif
_cod_data_source_block           job1
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1561254
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.5000 0.5000 0.0000 0.0249(4) Uani 1 2 d S . .
N1 N 0.43718(18) 0.6576(3) -0.02094(17) 0.0263(7) Uani 1 1 d . . .
N2 N 0.57786(18) 0.5604(3) -0.04964(16) 0.0257(7) Uani 1 1 d . . .
C1 C 0.3633(2) 0.6799(3) -0.01322(19) 0.0264(8) Uani 1 1 d . . .
C2 C 0.3303(2) 0.7901(3) -0.0483(2) 0.0315(9) Uani 1 1 d . . .
H2 H 0.2801 0.8261 -0.0508 0.038 Uiso 1 1 calc R . .
C3 C 0.3839(2) 0.8317(3) -0.0766(2) 0.0299(9) Uani 1 1 d . . .
H3 H 0.3789 0.9032 -0.1022 0.036 Uiso 1 1 calc R . .
C4 C 0.4507(2) 0.7477(3) -0.06099(19) 0.0257(8) Uani 1 1 d . . .
C5 C 0.5135(2) 0.7526(3) -0.09028(19) 0.0259(8) Uani 1 1 d . . .
C6 C 0.5738(2) 0.6665(3) -0.0831(2) 0.0260(8) Uani 1 1 d . . .
C7 C 0.6423(2) 0.6770(3) -0.1073(2) 0.0330(9) Uani 1 1 d . . .
H7 H 0.6530 0.7408 -0.1331 0.040 Uiso 1 1 calc R . .
C8 C 0.6879(2) 0.5797(4) -0.0865(2) 0.0348(9) Uani 1 1 d . . .
H8 H 0.7370 0.5624 -0.0946 0.042 Uiso 1 1 calc R . .
C9 C 0.6487(2) 0.5059(3) -0.0497(2) 0.0282(8) Uani 1 1 d . . .
C10 C 0.3223(2) 0.6042(3) 0.0186(2) 0.0294(8) Uani 1 1 d . . .
C11 C 0.5174(2) 0.8599(3) -0.1321(2) 0.0290(8) Uani 1 1 d . . .
C12 C 0.5320(2) 0.9678(3) -0.0968(2) 0.0326(9) Uani 1 1 d . . .
H12 H 0.5377 0.9733 -0.0461 0.039 Uiso 1 1 calc R . .
C13 C 0.5381(3) 1.0672(4) -0.1346(2) 0.0405(10) Uani 1 1 d . . .
H13 H 0.5488 1.1401 -0.1099 0.049 Uiso 1 1 calc R . .
C14 C 0.5285(3) 1.0584(4) -0.2084(3) 0.0434(11) Uani 1 1 d . . .
C15 C 0.5131(3) 0.9545(4) -0.2455(2) 0.0451(11) Uani 1 1 d . . .
H15 H 0.5063 0.9504 -0.2964 0.054 Uiso 1 1 calc R . .
C16 C 0.5076(3) 0.8548(4) -0.2072(2) 0.0383(10) Uani 1 1 d . . .
H16 H 0.4971 0.7824 -0.2324 0.046 Uiso 1 1 calc R . .
O17 O 0.5310(2) 1.1612(3) -0.2468(2) 0.0611(10) Uani 1 1 d . . .
C18 C 0.6069(4) 1.2011(5) -0.2386(3) 0.0554(13) Uani 1 1 d . . .
O19 O 0.6698(2) 1.1433(4) -0.2084(2) 0.0720(11) Uani 1 1 d . . .
C20 C 0.6054(5) 1.3216(5) -0.2670(3) 0.0714(17) Uani 1 1 d . . .
C21 C 0.5311(6) 1.3762(6) -0.3070(5) 0.103(3) Uani 1 1 d . . .
H21 H 0.4796 1.3363 -0.3194 0.124 Uiso 1 1 calc R . .
C22 C 0.5315(9) 1.4902(8) -0.3291(6) 0.152(5) Uani 1 1 d . . .
H22 H 0.4802 1.5283 -0.3570 0.182 Uiso 1 1 calc R . .
C23 C 0.6037(13) 1.5467(9) -0.3114(7) 0.176(8) Uani 1 1 d . . .
H23 H 0.6026 1.6249 -0.3269 0.211 Uiso 1 1 calc R . .
C24 C 0.6800(9) 1.4953(9) -0.2714(5) 0.142(5) Uani 1 1 d . . .
H24 H 0.7305 1.5376 -0.2586 0.170 Uiso 1 1 calc R . .
C25 C 0.6813(6) 1.3768(6) -0.2494(4) 0.100(3) Uani 1 1 d . . .
H25 H 0.7327 1.3375 -0.2236 0.121 Uiso 1 1 calc R . .
C31 C 0.2371(2) 0.6382(3) 0.0127(2) 0.0306(9) Uani 1 1 d . . .
C32 C 0.2240(3) 0.7385(4) 0.0466(2) 0.0402(10) Uani 1 1 d . . .
H32 H 0.2706 0.7845 0.0763 0.048 Uiso 1 1 calc R . .
C33 C 0.1438(3) 0.7721(4) 0.0376(3) 0.0453(11) Uani 1 1 d . . .
H33 H 0.1354 0.8408 0.0605 0.054 Uiso 1 1 calc R . .
C34 C 0.0769(3) 0.7047(4) -0.0049(2) 0.0442(11) Uani 1 1 d . . .
C35 C 0.0866(3) 0.6039(4) -0.0381(3) 0.0461(11) Uani 1 1 d . . .
H35 H 0.0397 0.5572 -0.0662 0.055 Uiso 1 1 calc R . .
C36 C 0.1676(2) 0.5720(4) -0.0293(2) 0.0410(10) Uani 1 1 d . . .
H36 H 0.1753 0.5033 -0.0526 0.049 Uiso 1 1 calc R . .
O37 O -0.00493(18) 0.7432(3) -0.01846(17) 0.0529(9) Uani 1 1 d . . .
C38 C -0.0325(3) 0.7304(4) 0.0369(3) 0.0437(11) Uani 1 1 d . . .
O39 O 0.0046(2) 0.6746(4) 0.0926(2) 0.0695(11) Uani 1 1 d . . .
C40 C -0.1116(2) 0.7952(4) 0.0211(2) 0.0382(10) Uani 1 1 d . . .
C41 C -0.1465(3) 0.7908(4) 0.0746(3) 0.0466(11) Uani 1 1 d . . .
H41 H -0.1221 0.7433 0.1177 0.056 Uiso 1 1 calc R . .
C42 C -0.2170(3) 0.8560(4) 0.0645(3) 0.0495(12) Uani 1 1 d . . .
H42 H -0.2407 0.8539 0.1010 0.059 Uiso 1 1 calc R . .
C43 C -0.2527(3) 0.9239(4) 0.0013(3) 0.0519(13) Uani 1 1 d . . .
H43 H -0.3006 0.9693 -0.0052 0.062 Uiso 1 1 calc R . .
C44 C -0.2194(3) 0.9265(4) -0.0527(3) 0.0504(12) Uani 1 1 d . . .
H44 H -0.2453 0.9720 -0.0966 0.060 Uiso 1 1 calc R . .
C45 C -0.1484(3) 0.8629(4) -0.0430(3) 0.0412(10) Uani 1 1 d . . .
H45 H -0.1250 0.8653 -0.0797 0.049 Uiso 1 1 calc R . .
N51 N 0.60060(18) 0.5702(3) 0.12028(16) 0.0280(7) Uani 1 1 d . . .
C52 C 0.5586(3) 0.6017(5) 0.1706(2) 0.0474(12) Uani 1 1 d . . .
H52A H 0.5297 0.5328 0.1791 0.057 Uiso 1 1 calc R . .
H52B H 0.5157 0.6615 0.1459 0.057 Uiso 1 1 calc R . .
N55 N 0.6182(3) 0.6467(4) 0.2442(2) 0.0587(12) Uani 1 1 d . . .
C56 C 0.6835(3) 0.5574(5) 0.2774(3) 0.0601(15) Uani 1 1 d . . .
H56A H 0.7233 0.5848 0.3270 0.072 Uiso 1 1 calc R . .
H56B H 0.6568 0.4860 0.2856 0.072 Uiso 1 1 calc R . .
N57 N 0.7293(3) 0.5300(4) 0.2321(2) 0.0541(11) Uani 1 1 d . . .
C53 C 0.6678(3) 0.4859(4) 0.1603(2) 0.0496(12) Uani 1 1 d . . .
H53A H 0.6421 0.4146 0.1698 0.060 Uiso 1 1 calc R . .
H53B H 0.6973 0.4652 0.1276 0.060 Uiso 1 1 calc R . .
C54 C 0.6435(3) 0.6762(4) 0.1103(2) 0.0433(11) Uani 1 1 d . . .
H54A H 0.6734 0.6578 0.0776 0.052 Uiso 1 1 calc R . .
H54B H 0.6008 0.7357 0.0845 0.052 Uiso 1 1 calc R . .
N59 N 0.7032(2) 0.7243(3) 0.18082(19) 0.0444(9) Uani 1 1 d . . .
C60 C 0.6590(3) 0.7492(4) 0.2291(3) 0.0529(13) Uani 1 1 d . . .
H60A H 0.6161 0.8092 0.2050 0.063 Uiso 1 1 calc R . .
H60B H 0.6992 0.7809 0.2772 0.063 Uiso 1 1 calc R . .
C58 C 0.7651(3) 0.6354(5) 0.2172(3) 0.0541(13) Uani 1 1 d . . .
H58A H 0.8061 0.6663 0.2652 0.065 Uiso 1 1 calc R . .
H58B H 0.7956 0.6169 0.1850 0.065 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'
O O 0.0106 0.0060 '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 N2 180.00(12) . 3_665
N2 Mg1 N1 90.18(11) . .
N2 Mg1 N1 89.82(11) 3_665 .
N2 Mg1 N1 89.82(11) . 3_665
N2 Mg1 N1 90.18(11) 3_665 3_665
N1 Mg1 N1 180.0 . 3_665
N2 Mg1 N51 91.19(11) . 3_665
N2 Mg1 N51 88.81(11) 3_665 3_665
N1 Mg1 N51 88.92(11) . 3_665
N1 Mg1 N51 91.08(11) 3_665 3_665
N2 Mg1 N51 88.81(11) . .
N2 Mg1 N51 91.19(11) 3_665 .
N1 Mg1 N51 91.08(11) . .
N1 Mg1 N51 88.92(11) 3_665 .
N51 Mg1 N51 180.00(11) 3_665 .
C4 N1 C1 107.1(3) . .
C4 N1 Mg1 125.5(2) . .
C1 N1 Mg1 125.8(2) . .
C6 N2 C9 106.6(3) . .
C6 N2 Mg1 126.8(2) . .
C9 N2 Mg1 126.4(2) . .
N1 C1 C10 125.7(3) . .
N1 C1 C2 109.1(3) . .
C10 C1 C2 125.0(3) . .
C3 C2 C1 107.2(3) . .
C3 C2 H2 126.4 . .
C1 C2 H2 126.4 . .
C2 C3 C4 107.6(3) . .
C2 C3 H3 126.2 . .
C4 C3 H3 126.2 . .
N1 C4 C5 126.0(3) . .
N1 C4 C3 108.9(3) . .
C5 C4 C3 124.7(3) . .
C6 C5 C4 126.3(3) . .
C6 C5 C11 116.5(3) . .
C4 C5 C11 117.2(3) . .
N2 C6 C5 124.9(3) . .
N2 C6 C7 109.4(3) . .
C5 C6 C7 125.6(3) . .
C8 C7 C6 107.2(3) . .
C8 C7 H7 126.4 . .
C6 C7 H7 126.4 . .
C7 C8 C9 107.8(3) . .
C7 C8 H8 126.1 . .
C9 C8 H8 126.1 . .
N2 C9 C10 125.2(3) . 3_665
N2 C9 C8 109.0(3) . .
C10 C9 C8 125.8(3) 3_665 .
C9 C10 C1 125.9(3) 3_665 .
C9 C10 C31 116.5(3) 3_665 .
C1 C10 C31 117.3(3) . .
C12 C11 C16 118.2(4) . .
C12 C11 C5 120.7(3) . .
C16 C11 C5 121.1(3) . .
C13 C12 C11 121.0(4) . .
C13 C12 H12 119.5 . .
C11 C12 H12 119.5 . .
C14 C13 C12 119.0(4) . .
C14 C13 H13 120.5 . .
C12 C13 H13 120.5 . .
C15 C14 C13 121.9(4) . .
C15 C14 O17 120.0(4) . .
C13 C14 O17 118.1(4) . .
C14 C15 C16 119.0(4) . .
C14 C15 H15 120.5 . .
C16 C15 H15 120.5 . .
C11 C16 C15 120.9(4) . .
C11 C16 H16 119.5 . .
C15 C16 H16 119.5 . .
C18 O17 C14 117.2(4) . .
O19 C18 O17 121.5(5) . .
O19 C18 C20 124.9(5) . .
O17 C18 C20 113.6(5) . .
C21 C20 C25 121.5(7) . .
C21 C20 C18 120.9(6) . .
C25 C20 C18 117.6(7) . .
C20 C21 C22 119.6(9) . .
C20 C21 H21 120.2 . .
C22 C21 H21 120.2 . .
C23 C22 C21 120.3(11) . .
C23 C22 H22 119.8 . .
C21 C22 H22 119.8 . .
C22 C23 C24 122.1(11) . .
C22 C23 H23 118.9 . .
C24 C23 H23 118.9 . .
C23 C24 C25 118.7(11) . .
C23 C24 H24 120.7 . .
C25 C24 H24 120.7 . .
C20 C25 C24 117.8(10) . .
C20 C25 H25 121.1 . .
C24 C25 H25 121.1 . .
C36 C31 C32 117.9(4) . .
C36 C31 C10 120.5(3) . .
C32 C31 C10 121.6(4) . .
C33 C32 C31 121.0(4) . .
C33 C32 H32 119.5 . .
C31 C32 H32 119.5 . .
C34 C33 C32 119.1(4) . .
C34 C33 H33 120.4 . .
C32 C33 H33 120.4 . .
C33 C34 C35 122.2(4) . .
C33 C34 O37 119.0(4) . .
C35 C34 O37 118.7(4) . .
C34 C35 C36 118.0(4) . .
C34 C35 H35 121.0 . .
C36 C35 H35 121.0 . .
C31 C36 C35 121.8(4) . .
C31 C36 H36 119.1 . .
C35 C36 H36 119.1 . .
C38 O37 C34 117.8(3) . .
O39 C38 O37 122.8(4) . .
O39 C38 C40 125.3(4) . .
O37 C38 C40 111.9(4) . .
C41 C40 C45 120.2(4) . .
C41 C40 C38 117.9(4) . .
C45 C40 C38 121.8(4) . .
C40 C41 C42 119.7(5) . .
C40 C41 H41 120.1 . .
C42 C41 H41 120.1 . .
C43 C42 C41 119.8(4) . .
C43 C42 H42 120.1 . .
C41 C42 H42 120.1 . .
C42 C43 C44 120.7(4) . .
C42 C43 H43 119.7 . .
C44 C43 H43 119.7 . .
C43 C44 C45 120.1(5) . .
C43 C44 H44 119.9 . .
C45 C44 H44 119.9 . .
C44 C45 C40 119.4(4) . .
C44 C45 H45 120.3 . .
C40 C45 H45 120.3 . .
C52 N51 C54 106.7(3) . .
C52 N51 C53 108.0(3) . .
C54 N51 C53 106.1(3) . .
C52 N51 Mg1 111.1(2) . .
C54 N51 Mg1 110.9(2) . .
C53 N51 Mg1 113.7(2) . .
N51 C52 N55 112.4(3) . .
N51 C52 H52A 109.1 . .
N55 C52 H52A 109.1 . .
N51 C52 H52B 109.1 . .
N55 C52 H52B 109.1 . .
H52A C52 H52B 107.8 . .
C60 N55 C56 107.5(4) . .
C60 N55 C52 107.3(4) . .
C56 N55 C52 107.4(4) . .
N57 C56 N55 113.8(4) . .
N57 C56 H56A 108.8 . .
N55 C56 H56A 108.8 . .
N57 C56 H56B 108.8 . .
N55 C56 H56B 108.8 . .
H56A C56 H56B 107.7 . .
C56 N57 C58 108.7(4) . .
C56 N57 C53 106.6(4) . .
C58 N57 C53 108.1(4) . .
N57 C53 N51 113.3(3) . .
N57 C53 H53A 108.9 . .
N51 C53 H53A 108.9 . .
N57 C53 H53B 108.9 . .
N51 C53 H53B 108.9 . .
H53A C53 H53B 107.7 . .
N59 C54 N51 113.5(3) . .
N59 C54 H54A 108.9 . .
N51 C54 H54A 108.9 . .
N59 C54 H54B 108.9 . .
N51 C54 H54B 108.9 . .
H54A C54 H54B 107.7 . .
C58 N59 C60 107.7(4) . .
C58 N59 C54 107.6(4) . .
C60 N59 C54 108.5(3) . .
N59 C60 N55 112.9(4) . .
N59 C60 H60A 109.0 . .
N55 C60 H60A 109.0 . .
N59 C60 H60B 109.0 . .
N55 C60 H60B 109.0 . .
H60A C60 H60B 107.8 . .
N59 C58 N57 113.4(4) . .
N59 C58 H58A 108.9 . .
N57 C58 H58A 108.9 . .
N59 C58 H58B 108.9 . .
N57 C58 H58B 108.9 . .
H58A C58 H58B 107.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 N2 2.069(3) .
Mg1 N2 2.069(3) 3_665
Mg1 N1 2.080(3) .
Mg1 N1 2.080(3) 3_665
Mg1 N51 2.439(3) 3_665
Mg1 N51 2.439(3) .
N1 C4 1.374(5) .
N1 C1 1.375(5) .
N2 C6 1.376(5) .
N2 C9 1.384(4) .
C1 C10 1.416(5) .
C1 C2 1.451(5) .
C2 C3 1.344(5) .
C2 H2 0.9500 .
C3 C4 1.452(5) .
C3 H3 0.9500 .
C4 C5 1.418(5) .
C5 C6 1.412(5) .
C5 C11 1.498(5) .
C6 C7 1.447(5) .
C7 C8 1.343(5) .
C7 H7 0.9500 .
C8 C9 1.444(5) .
C8 H8 0.9500 .
C9 C10 1.414(5) 3_665
C10 C9 1.414(5) 3_665
C10 C31 1.494(5) .
C11 C12 1.398(5) .
C11 C16 1.400(5) .
C12 C13 1.390(6) .
C12 H12 0.9500 .
C13 C14 1.379(6) .
C13 H13 0.9500 .
C14 C15 1.372(6) .
C14 O17 1.413(5) .
C15 C16 1.394(6) .
C15 H15 0.9500 .
C16 H16 0.9500 .
O17 C18 1.347(6) .
C18 O19 1.216(6) .
C18 C20 1.495(8) .
C20 C21 1.371(10) .
C20 C25 1.383(9) .
C21 C22 1.387(10) .
C21 H21 0.9500 .
C22 C23 1.335(18) .
C22 H22 0.9500 .
C23 C24 1.380(17) .
C23 H23 0.9500 .
C24 C25 1.431(12) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C31 C36 1.390(6) .
C31 C32 1.395(5) .
C32 C33 1.391(6) .
C32 H32 0.9500 .
C33 C34 1.372(6) .
C33 H33 0.9500 .
C34 C35 1.373(6) .
C34 O37 1.414(5) .
C35 C36 1.400(6) .
C35 H35 0.9500 .
C36 H36 0.9500 .
O37 C38 1.346(5) .
C38 O39 1.205(5) .
C38 C40 1.488(6) .
C40 C41 1.394(6) .
C40 C45 1.394(6) .
C41 C42 1.385(6) .
C41 H41 0.9500 .
C42 C43 1.381(7) .
C42 H42 0.9500 .
C43 C44 1.383(7) .
C43 H43 0.9500 .
C44 C45 1.385(6) .
C44 H44 0.9500 .
C45 H45 0.9500 .
N51 C52 1.477(5) .
N51 C54 1.487(5) .
N51 C53 1.484(5) .
C52 N55 1.490(5) .
C52 H52A 0.9900 .
C52 H52B 0.9900 .
N55 C60 1.470(6) .
N55 C56 1.480(7) .
C56 N57 1.435(7) .
C56 H56A 0.9900 .
C56 H56B 0.9900 .
N57 C58 1.448(6) .
N57 C53 1.473(5) .
C53 H53A 0.9900 .
C53 H53B 0.9900 .
C54 N59 1.463(5) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
N59 C58 1.454(6) .
N59 C60 1.455(6) .
C60 H60A 0.9900 .
C60 H60B 0.9900 .
C58 H58A 0.9900 .
C58 H58B 0.9900 .
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
N2 Mg1 N1 C4 5.4(3) . . . .
N2 Mg1 N1 C4 -174.6(3) 3_665 . . .
N1 Mg1 N1 C4 50(58) 3_665 . . .
N51 Mg1 N1 C4 -85.8(3) 3_665 . . .
N51 Mg1 N1 C4 94.2(3) . . . .
N2 Mg1 N1 C1 169.1(3) . . . .
N2 Mg1 N1 C1 -10.9(3) 3_665 . . .
N1 Mg1 N1 C1 -146(58) 3_665 . . .
N51 Mg1 N1 C1 77.9(3) 3_665 . . .
N51 Mg1 N1 C1 -102.1(3) . . . .
N2 Mg1 N2 C6 -148(100) 3_665 . . .
N1 Mg1 N2 C6 -2.6(3) . . . .
N1 Mg1 N2 C6 177.4(3) 3_665 . . .
N51 Mg1 N2 C6 86.3(3) 3_665 . . .
N51 Mg1 N2 C6 -93.7(3) . . . .
N2 Mg1 N2 C9 26(100) 3_665 . . .
N1 Mg1 N2 C9 171.2(3) . . . .
N1 Mg1 N2 C9 -8.8(3) 3_665 . . .
N51 Mg1 N2 C9 -99.9(3) 3_665 . . .
N51 Mg1 N2 C9 80.1(3) . . . .
C4 N1 C1 C10 174.1(3) . . . .
Mg1 N1 C1 C10 7.9(5) . . . .
C4 N1 C1 C2 -1.5(4) . . . .
Mg1 N1 C1 C2 -167.6(2) . . . .
N1 C1 C2 C3 0.3(4) . . . .
C10 C1 C2 C3 -175.3(3) . . . .
C1 C2 C3 C4 0.9(4) . . . .
C1 N1 C4 C5 -171.0(3) . . . .
Mg1 N1 C4 C5 -4.9(5) . . . .
C1 N1 C4 C3 2.0(4) . . . .
Mg1 N1 C4 C3 168.2(2) . . . .
C2 C3 C4 N1 -1.9(4) . . . .
C2 C3 C4 C5 171.3(3) . . . .
N1 C4 C5 C6 -0.6(6) . . . .
C3 C4 C5 C6 -172.6(3) . . . .
N1 C4 C5 C11 -179.7(3) . . . .
C3 C4 C5 C11 8.3(5) . . . .
C9 N2 C6 C5 -176.0(3) . . . .
Mg1 N2 C6 C5 -1.2(5) . . . .
C9 N2 C6 C7 2.2(4) . . . .
Mg1 N2 C6 C7 177.0(2) . . . .
C4 C5 C6 N2 3.9(6) . . . .
C11 C5 C6 N2 -177.0(3) . . . .
C4 C5 C6 C7 -174.0(3) . . . .
C11 C5 C6 C7 5.1(5) . . . .
N2 C6 C7 C8 -1.7(4) . . . .
C5 C6 C7 C8 176.4(3) . . . .
C6 C7 C8 C9 0.6(4) . . . .
C6 N2 C9 C10 178.1(3) . . . 3_665
Mg1 N2 C9 C10 3.3(5) . . . 3_665
C6 N2 C9 C8 -1.8(4) . . . .
Mg1 N2 C9 C8 -176.7(2) . . . .
C7 C8 C9 N2 0.8(4) . . . .
C7 C8 C9 C10 -179.2(4) . . . 3_665
N1 C1 C10 C9 1.8(6) . . . 3_665
C2 C1 C10 C9 176.7(3) . . . 3_665
N1 C1 C10 C31 -172.2(3) . . . .
C2 C1 C10 C31 2.7(5) . . . .
C6 C5 C11 C12 -118.6(4) . . . .
C4 C5 C11 C12 60.6(5) . . . .
C6 C5 C11 C16 60.6(5) . . . .
C4 C5 C11 C16 -120.2(4) . . . .
C16 C11 C12 C13 -1.2(6) . . . .
C5 C11 C12 C13 178.1(4) . . . .
C11 C12 C13 C14 0.9(6) . . . .
C12 C13 C14 C15 0.0(7) . . . .
C12 C13 C14 O17 177.0(4) . . . .
C13 C14 C15 C16 -0.5(7) . . . .
O17 C14 C15 C16 -177.4(4) . . . .
C12 C11 C16 C15 0.7(6) . . . .
C5 C11 C16 C15 -178.6(4) . . . .
C14 C15 C16 C11 0.1(7) . . . .
C15 C14 O17 C18 -98.4(5) . . . .
C13 C14 O17 C18 84.5(5) . . . .
C14 O17 C18 O19 10.2(7) . . . .
C14 O17 C18 C20 -167.6(4) . . . .
O19 C18 C20 C21 173.5(6) . . . .
O17 C18 C20 C21 -8.8(8) . . . .
O19 C18 C20 C25 -8.6(8) . . . .
O17 C18 C20 C25 169.1(5) . . . .
C25 C20 C21 C22 -1.3(10) . . . .
C18 C20 C21 C22 176.5(6) . . . .
C20 C21 C22 C23 -0.3(12) . . . .
C21 C22 C23 C24 0.3(16) . . . .
C22 C23 C24 C25 1.2(16) . . . .
C21 C20 C25 C24 2.7(9) . . . .
C18 C20 C25 C24 -175.1(6) . . . .
C23 C24 C25 C20 -2.6(12) . . . .
C9 C10 C31 C36 -59.7(5) 3_665 . . .
C1 C10 C31 C36 114.9(4) . . . .
C9 C10 C31 C32 122.5(4) 3_665 . . .
C1 C10 C31 C32 -62.9(5) . . . .
C36 C31 C32 C33 -1.1(6) . . . .
C10 C31 C32 C33 176.8(4) . . . .
C31 C32 C33 C34 0.5(7) . . . .
C32 C33 C34 C35 0.9(7) . . . .
C32 C33 C34 O37 -175.5(4) . . . .
C33 C34 C35 C36 -1.7(7) . . . .
O37 C34 C35 C36 174.8(4) . . . .
C32 C31 C36 C35 0.2(6) . . . .
C10 C31 C36 C35 -177.6(4) . . . .
C34 C35 C36 C31 1.1(7) . . . .
C33 C34 O37 C38 -78.1(6) . . . .
C35 C34 O37 C38 105.3(5) . . . .
C34 O37 C38 O39 -10.0(7) . . . .
C34 O37 C38 C40 168.5(4) . . . .
O39 C38 C40 C41 -0.6(7) . . . .
O37 C38 C40 C41 -179.0(4) . . . .
O39 C38 C40 C45 176.5(5) . . . .
O37 C38 C40 C45 -1.9(6) . . . .
C45 C40 C41 C42 -1.4(7) . . . .
C38 C40 C41 C42 175.8(4) . . . .
C40 C41 C42 C43 0.7(7) . . . .
C41 C42 C43 C44 0.8(7) . . . .
C42 C43 C44 C45 -1.6(7) . . . .
C43 C44 C45 C40 0.8(7) . . . .
C41 C40 C45 C44 0.6(7) . . . .
C38 C40 C45 C44 -176.4(4) . . . .
N2 Mg1 N51 C52 151.1(3) . . . .
N2 Mg1 N51 C52 -28.9(3) 3_665 . . .
N1 Mg1 N51 C52 61.0(3) . . . .
N1 Mg1 N51 C52 -119.0(3) 3_665 . . .
N51 Mg1 N51 C52 -126(100) 3_665 . . .
N2 Mg1 N51 C54 32.7(3) . . . .
N2 Mg1 N51 C54 -147.3(3) 3_665 . . .
N1 Mg1 N51 C54 -57.5(3) . . . .
N1 Mg1 N51 C54 122.5(3) 3_665 . . .
N51 Mg1 N51 C54 115(100) 3_665 . . .
N2 Mg1 N51 C53 -86.8(3) . . . .
N2 Mg1 N51 C53 93.2(3) 3_665 . . .
N1 Mg1 N51 C53 -176.9(3) . . . .
N1 Mg1 N51 C53 3.1(3) 3_665 . . .
N51 Mg1 N51 C53 -4(100) 3_665 . . .
C54 N51 C52 N55 -58.2(5) . . . .
C53 N51 C52 N55 55.5(5) . . . .
Mg1 N51 C52 N55 -179.2(3) . . . .
N51 C52 N55 C60 59.3(5) . . . .
N51 C52 N55 C56 -56.0(5) . . . .
C60 N55 C56 N57 -55.5(5) . . . .
C52 N55 C56 N57 59.6(5) . . . .
N55 C56 N57 C58 55.9(5) . . . .
N55 C56 N57 C53 -60.5(5) . . . .
C56 N57 C53 N51 59.2(5) . . . .
C58 N57 C53 N51 -57.5(5) . . . .
C52 N51 C53 N57 -57.5(5) . . . .
C54 N51 C53 N57 56.6(5) . . . .
Mg1 N51 C53 N57 178.7(3) . . . .
C52 N51 C54 N59 57.4(5) . . . .
C53 N51 C54 N59 -57.6(5) . . . .
Mg1 N51 C54 N59 178.5(3) . . . .
N51 C54 N59 C58 58.7(5) . . . .
N51 C54 N59 C60 -57.6(5) . . . .
C58 N59 C60 N55 -58.2(5) . . . .
C54 N59 C60 N55 58.0(5) . . . .
C56 N55 C60 N59 56.6(5) . . . .
C52 N55 C60 N59 -58.6(5) . . . .
C60 N59 C58 N57 58.3(5) . . . .
C54 N59 C58 N57 -58.6(5) . . . .
C56 N57 C58 N59 -57.3(5) . . . .
C53 N57 C58 N59 58.0(5) . . . .

_cod_database_fobs_code 1561254
