#------------------------------------------------------------------------------
#$Date: 2016-03-21 18:17:12 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178807 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/61/4106141.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_4106141
loop_
_publ_author_name
'James W. Leeland'
'Fraser J. White'
'Jason B. Love'
_publ_section_title
;
 Encapsulation of a Magnesium Hydroxide Cubane by a Bowl-Shaped
 Polypyrrolic Schiff Base Macrocycle
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              7320
_journal_page_last               7323
_journal_paper_doi               10.1021/ja201630b
_journal_volume                  133
_journal_year                    2011
_chemical_formula_moiety         'C58 H68 Mg2 N8 O4'
_chemical_formula_sum            'C58 H68 Mg2 N8 O4'
_chemical_formula_weight         989.82
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.0200(7)
_cell_length_b                   20.7992(9)
_cell_length_c                   23.3115(10)
_cell_measurement_reflns_used    13456
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29.2
_cell_measurement_theta_min      3.1
_cell_volume                     10676.6(7)
_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 (Farrugia, 1997)'
_computing_publication_material  'enCIFer (Allen et al., 2004)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Giacovazzo, 1994)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.1042
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1104
_diffrn_reflns_av_sigmaI/netI    0.1015
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            109850
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.07
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.099
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.11112
_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            YELLOW
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             4224
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
;
_refine_diff_density_max         0.379
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     561
_refine_ls_number_reflns         12215
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.1410
_refine_ls_R_factor_gt           0.0855
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1446P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2449
_refine_ls_wR_factor_ref         0.2739
_reflns_number_gt                6994
_reflns_number_total             12215
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            ja201630b_si_002_2.cif
_cod_data_source_block           short2
_cod_database_code               4106141
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.94961(15) 0.10198(14) 0.17966(14) 0.0402(7) Uani 1 1 d .
H1 H 0.9343 0.0617 0.1923 0.048 Uiso 1 1 calc R
C2 C 0.99428(15) 0.10084(14) 0.13520(14) 0.0429(8) Uani 1 1 d .
C3 C 1.01998(18) 0.04687(16) 0.11131(17) 0.0582(10) Uani 1 1 d .
H3 H 1.0129 0.0037 0.1229 0.070 Uiso 1 1 calc R
C4 C 1.05800(18) 0.06649(16) 0.06756(17) 0.0581(10) Uani 1 1 d .
H4 H 1.0821 0.0396 0.0437 0.070 Uiso 1 1 calc R
C5 C 1.05427(14) 0.13301(15) 0.06520(14) 0.0409(7) Uani 1 1 d .
C6 C 1.08716(15) 0.17907(15) 0.02368(13) 0.0429(8) Uani 1 1 d .
C7 C 1.04193(16) 0.22952(17) 0.00027(13) 0.0476(8) Uani 1 1 d .
H7A H 1.0085 0.2068 -0.0197 0.057 Uiso 1 1 calc R
H7B H 1.0240 0.2531 0.0331 0.057 Uiso 1 1 calc R
C8 C 1.0698(2) 0.2779(2) -0.04085(16) 0.0674(11) Uani 1 1 d .
H8A H 1.1029 0.3009 -0.0215 0.101 Uiso 1 1 calc R
H8B H 1.0387 0.3088 -0.0530 0.101 Uiso 1 1 calc R
H8C H 1.0859 0.2554 -0.0745 0.101 Uiso 1 1 calc R
C9 C 1.11587(17) 0.1409(2) -0.02618(15) 0.0602(10) Uani 1 1 d .
H9A H 1.1426 0.1701 -0.0482 0.072 Uiso 1 1 calc R
H9B H 1.1417 0.1065 -0.0099 0.072 Uiso 1 1 calc R
C10 C 1.0700(2) 0.1102(2) -0.06781(18) 0.0824(14) Uani 1 1 d .
H10A H 1.0409 0.0841 -0.0461 0.124 Uiso 1 1 calc R
H10B H 1.0917 0.0828 -0.0952 0.124 Uiso 1 1 calc R
H10C H 1.0483 0.1441 -0.0886 0.124 Uiso 1 1 calc R
C11 C 1.13813(14) 0.21382(15) 0.05570(13) 0.0397(7) Uani 1 1 d .
C12 C 1.19988(15) 0.20923(17) 0.04843(15) 0.0505(9) Uani 1 1 d .
H12 H 1.2203 0.1806 0.0233 0.061 Uiso 1 1 calc R
C13 C 1.22710(15) 0.25404(16) 0.08449(15) 0.0479(8) Uani 1 1 d .
H13 H 1.2695 0.2617 0.0880 0.057 Uiso 1 1 calc R
C14 C 1.18144(14) 0.28565(15) 0.11439(13) 0.0392(7) Uani 1 1 d .
C15 C 1.18901(14) 0.33667(15) 0.15419(13) 0.0399(7) Uani 1 1 d .
H15 H 1.2294 0.3520 0.1586 0.048 Uiso 1 1 calc R
C16 C 1.16692(15) 0.41700(15) 0.22003(13) 0.0393(7) Uani 1 1 d .
C17 C 1.22329(15) 0.42115(17) 0.24757(13) 0.0472(8) Uani 1 1 d .
H17 H 1.2516 0.3871 0.2432 0.057 Uiso 1 1 calc R
C18 C 1.23889(18) 0.4739(2) 0.28123(15) 0.0583(11) Uani 1 1 d .
C19 C 1.3015(2) 0.4763(2) 0.30896(18) 0.0826(15) Uani 1 1 d .
H19A H 1.3238 0.4368 0.2997 0.124 Uiso 1 1 calc R
H19B H 1.2971 0.4799 0.3507 0.124 Uiso 1 1 calc R
H19C H 1.3239 0.5135 0.2943 0.124 Uiso 1 1 calc R
C20 C 1.19758(19) 0.52282(18) 0.28869(14) 0.0545(10) Uani 1 1 d .
C21 C 1.2112(2) 0.5811(2) 0.32665(17) 0.0848(16) Uani 1 1 d .
H21A H 1.2196 0.5666 0.3659 0.127 Uiso 1 1 calc R
H21B H 1.1760 0.6100 0.3268 0.127 Uiso 1 1 calc R
H21C H 1.2467 0.6040 0.3116 0.127 Uiso 1 1 calc R
C22 C 1.14062(17) 0.51951(16) 0.26237(13) 0.0473(8) Uani 1 1 d .
H22 H 1.1120 0.5529 0.2685 0.057 Uiso 1 1 calc R
C23 C 1.12520(15) 0.46722(15) 0.22679(12) 0.0400(8) Uani 1 1 d .
C24 C 1.04080(15) 0.51219(15) 0.17960(13) 0.0393(7) Uani 1 1 d .
H24 H 1.0567 0.5524 0.1919 0.047 Uiso 1 1 calc R
C25 C 0.98838(16) 0.51392(14) 0.14361(14) 0.0430(8) Uani 1 1 d .
C26 C 0.95656(18) 0.56763(16) 0.12610(16) 0.0544(10) Uani 1 1 d .
H26 H 0.9641 0.6105 0.1382 0.065 Uiso 1 1 calc R
C27 C 0.91284(18) 0.54906(18) 0.08879(15) 0.0573(10) Uani 1 1 d .
H27 H 0.8841 0.5766 0.0709 0.069 Uiso 1 1 calc R
C28 C 0.91707(16) 0.48281(15) 0.08102(13) 0.0434(8) Uani 1 1 d .
C29 C 0.88102(15) 0.43753(17) 0.04254(13) 0.0471(9) Uani 1 1 d .
C30 C 0.92522(16) 0.39152(18) 0.01101(13) 0.0530(9) Uani 1 1 d .
H30A H 0.9545 0.4176 -0.0113 0.064 Uiso 1 1 calc R
H30B H 0.9486 0.3670 0.0400 0.064 Uiso 1 1 calc R
C31 C 0.89443(19) 0.3441(2) -0.02939(16) 0.0751(13) Uani 1 1 d .
H31A H 0.8577 0.3270 -0.0112 0.113 Uiso 1 1 calc R
H31B H 0.9223 0.3086 -0.0379 0.113 Uiso 1 1 calc R
H31C H 0.8835 0.3660 -0.0651 0.113 Uiso 1 1 calc R
C32 C 0.84392(17) 0.4780(2) -0.00204(15) 0.0613(11) Uani 1 1 d .
H32A H 0.8161 0.4489 -0.0229 0.074 Uiso 1 1 calc R
H32B H 0.8187 0.5096 0.0190 0.074 Uiso 1 1 calc R
C33 C 0.8831(2) 0.5141(3) -0.04586(18) 0.0863(15) Uani 1 1 d .
H33A H 0.9174 0.5345 -0.0262 0.129 Uiso 1 1 calc R
H33B H 0.8585 0.5471 -0.0649 0.129 Uiso 1 1 calc R
H33C H 0.8984 0.4837 -0.0746 0.129 Uiso 1 1 calc R
C34 C 0.83595(14) 0.39858(16) 0.07794(13) 0.0409(8) Uani 1 1 d .
C35 C 0.77227(16) 0.40121(17) 0.07742(15) 0.0487(9) Uani 1 1 d .
H35 H 0.7479 0.4298 0.0556 0.058 Uiso 1 1 calc R
C36 C 0.75188(15) 0.35472(17) 0.11433(14) 0.0500(9) Uani 1 1 d .
H36 H 0.7106 0.3451 0.1225 0.060 Uiso 1 1 calc R
C37 C 0.80258(14) 0.32393(16) 0.13784(13) 0.0404(7) Uani 1 1 d .
C38 C 0.80085(15) 0.27319(15) 0.17823(13) 0.0416(8) Uani 1 1 d .
H38 H 0.7617 0.2571 0.1875 0.050 Uiso 1 1 calc R
C39 C 0.83420(14) 0.19301(15) 0.24090(12) 0.0401(8) Uani 1 1 d .
C40 C 0.78187(16) 0.18660(17) 0.27550(14) 0.0479(8) Uani 1 1 d .
H40 H 0.7522 0.2197 0.2749 0.057 Uiso 1 1 calc R
C41 C 0.77266(17) 0.13423(19) 0.30988(14) 0.0536(10) Uani 1 1 d .
C42 C 0.71551(18) 0.1269(2) 0.34353(16) 0.0706(12) Uani 1 1 d .
H42A H 0.6890 0.1639 0.3365 0.106 Uiso 1 1 calc R
H42B H 0.7252 0.1245 0.3845 0.106 Uiso 1 1 calc R
H42C H 0.6947 0.0874 0.3317 0.106 Uiso 1 1 calc R
C43 C 0.81838(19) 0.08637(18) 0.31360(14) 0.0539(10) Uani 1 1 d .
C44 C 0.8107(2) 0.0294(2) 0.35232(17) 0.0720(13) Uani 1 1 d .
H44A H 0.8458 0.0008 0.3484 0.108 Uiso 1 1 calc R
H44B H 0.7737 0.0061 0.3417 0.108 Uiso 1 1 calc R
H44C H 0.8075 0.0440 0.3922 0.108 Uiso 1 1 calc R
C45 C 0.87120(16) 0.09338(15) 0.28025(14) 0.0463(8) Uani 1 1 d .
H45 H 0.9027 0.0623 0.2835 0.056 Uiso 1 1 calc R
C46 C 0.87841(13) 0.14451(14) 0.24281(12) 0.0354(7) Uani 1 1 d .
Mg1 Mg 0.94717(4) 0.25635(4) 0.20457(4) 0.0271(3) Uani 1 1 d .
Mg2 Mg 1.04693(4) 0.35708(4) 0.19750(4) 0.0272(2) Uani 1 1 d .
N1 N 0.92816(11) 0.15276(11) 0.20431(10) 0.0352(6) Uani 1 1 d .
N2 N 1.01637(11) 0.15396(11) 0.10633(11) 0.0372(6) Uani 1 1 d .
H2 H 1.0072 0.1943 0.1136 0.045 Uiso 1 1 calc R
N3 N 1.12758(11) 0.25906(12) 0.09642(10) 0.0378(6) Uani 1 1 d .
H3A H 1.0915 0.2698 0.1094 0.045 Uiso 1 1 calc R
N4 N 1.14864(11) 0.36503(12) 0.18516(10) 0.0352(6) Uani 1 1 d .
N5 N 1.06875(11) 0.46109(11) 0.19710(10) 0.0338(6) Uani 1 1 d .
N6 N 0.96315(11) 0.46225(12) 0.11524(10) 0.0371(6) Uani 1 1 d .
H6 H 0.9751 0.4221 0.1188 0.045 Uiso 1 1 calc R
N7 N 0.85365(12) 0.35167(12) 0.11429(10) 0.0393(6) Uani 1 1 d .
H7 H 0.8914 0.3407 0.1217 0.047 Uiso 1 1 calc R
N8 N 0.84592(11) 0.24607(12) 0.20398(10) 0.0347(6) Uani 1 1 d .
O1 O 1.04203(9) 0.25862(9) 0.20815(8) 0.0268(4) Uani 1 1 d D
O2 O 0.95347(8) 0.35454(9) 0.21425(8) 0.0268(4) Uani 1 1 d D
O3 O 1.03336(9) 0.35232(9) 0.11189(8) 0.0343(5) Uani 1 1 d D
O4 O 0.94945(9) 0.26414(10) 0.11628(8) 0.0329(5) Uani 1 1 d D
H100 H 1.0632(13) 0.2335(13) 0.1887(12) 0.039 Uiso 1 1 d D
H200 H 0.9253(11) 0.3794(13) 0.2004(12) 0.039 Uiso 1 1 d D
H300 H 1.0611(11) 0.3653(14) 0.0904(12) 0.039 Uiso 1 1 d D
H400 H 0.9753(12) 0.2890(13) 0.1061(13) 0.039 Uiso 1 1 d D
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
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'
O O 0.0106 0.0060 '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
N1 C1 C2 126.0(3) . .
N1 C1 H1 117.0 . .
C2 C1 H1 117.0 . .
C3 C2 N2 108.1(3) . .
C3 C2 C1 126.2(3) . .
N2 C2 C1 125.6(3) . .
C2 C3 C4 107.9(3) . .
C2 C3 H3 126.1 . .
C4 C3 H3 126.1 . .
C3 C4 C5 106.7(3) . .
C3 C4 H4 126.6 . .
C5 C4 H4 126.6 . .
N2 C5 C4 109.4(3) . .
N2 C5 C6 122.5(3) . .
C4 C5 C6 128.1(3) . .
C11 C6 C5 109.4(2) . .
C11 C6 C9 108.1(3) . .
C5 C6 C9 110.2(3) . .
C11 C6 C7 108.9(3) . .
C5 C6 C7 109.9(3) . .
C9 C6 C7 110.3(3) . .
C8 C7 C6 114.3(3) . .
C8 C7 H7A 108.7 . .
C6 C7 H7A 108.7 . .
C8 C7 H7B 108.7 . .
C6 C7 H7B 108.7 . .
H7A C7 H7B 107.6 . .
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 . .
C10 C9 C6 114.8(3) . .
C10 C9 H9A 108.6 . .
C6 C9 H9A 108.6 . .
C10 C9 H9B 108.6 . .
C6 C9 H9B 108.6 . .
H9A C9 H9B 107.5 . .
C9 C10 H10A 109.5 . .
C9 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C9 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
N3 C11 C12 107.7(3) . .
N3 C11 C6 122.9(3) . .
C12 C11 C6 129.3(3) . .
C11 C12 C13 107.8(3) . .
C11 C12 H12 126.1 . .
C13 C12 H12 126.1 . .
C14 C13 C12 108.0(3) . .
C14 C13 H13 126.0 . .
C12 C13 H13 126.0 . .
N3 C14 C13 106.3(3) . .
N3 C14 C15 127.0(3) . .
C13 C14 C15 126.6(3) . .
N4 C15 C14 128.9(3) . .
N4 C15 H15 115.6 . .
C14 C15 H15 115.6 . .
C23 C16 C17 119.0(3) . .
C23 C16 N4 116.7(3) . .
C17 C16 N4 124.3(3) . .
C18 C17 C16 121.7(4) . .
C18 C17 H17 119.1 . .
C16 C17 H17 119.1 . .
C20 C18 C17 119.4(3) . .
C20 C18 C19 121.4(4) . .
C17 C18 C19 119.2(4) . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C18 C20 C22 120.1(3) . .
C18 C20 C21 122.0(4) . .
C22 C20 C21 117.9(4) . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20 C22 C23 120.8(3) . .
C20 C22 H22 119.6 . .
C23 C22 H22 119.6 . .
C16 C23 C22 119.0(3) . .
C16 C23 N5 116.7(3) . .
C22 C23 N5 124.3(3) . .
N5 C24 C25 126.2(3) . .
N5 C24 H24 116.9 . .
C25 C24 H24 116.9 . .
N6 C25 C26 106.5(3) . .
N6 C25 C24 126.0(3) . .
C26 C25 C24 127.2(3) . .
C27 C26 C25 108.7(3) . .
C27 C26 H26 125.7 . .
C25 C26 H26 125.7 . .
C26 C27 C28 108.6(3) . .
C26 C27 H27 125.7 . .
C28 C27 H27 125.7 . .
N6 C28 C27 106.5(3) . .
N6 C28 C29 122.7(3) . .
C27 C28 C29 130.8(3) . .
C28 C29 C34 110.4(2) . .
C28 C29 C30 109.5(3) . .
C34 C29 C30 109.7(3) . .
C28 C29 C32 109.3(3) . .
C34 C29 C32 107.8(3) . .
C30 C29 C32 110.1(3) . .
C31 C30 C29 114.4(3) . .
C31 C30 H30A 108.6 . .
C29 C30 H30A 108.6 . .
C31 C30 H30B 108.6 . .
C29 C30 H30B 108.6 . .
H30A C30 H30B 107.6 . .
C30 C31 H31A 109.5 . .
C30 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
C30 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C33 C32 C29 114.3(3) . .
C33 C32 H32A 108.7 . .
C29 C32 H32A 108.7 . .
C33 C32 H32B 108.7 . .
C29 C32 H32B 108.7 . .
H32A C32 H32B 107.6 . .
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 . .
N7 C34 C35 108.8(3) . .
N7 C34 C29 122.4(3) . .
C35 C34 C29 128.7(3) . .
C36 C35 C34 107.1(3) . .
C36 C35 H35 126.4 . .
C34 C35 H35 126.4 . .
C35 C36 C37 107.9(3) . .
C35 C36 H36 126.0 . .
C37 C36 H36 126.0 . .
N7 C37 C36 107.7(3) . .
N7 C37 C38 126.8(3) . .
C36 C37 C38 125.5(3) . .
N8 C38 C37 128.0(3) . .
N8 C38 H38 116.0 . .
C37 C38 H38 116.0 . .
C46 C39 C40 118.7(3) . .
C46 C39 N8 116.8(3) . .
C40 C39 N8 124.5(3) . .
C41 C40 C39 122.1(4) . .
C41 C40 H40 119.0 . .
C39 C40 H40 119.0 . .
C40 C41 C43 119.3(3) . .
C40 C41 C42 121.0(4) . .
C43 C41 C42 119.7(4) . .
C41 C42 H42A 109.5 . .
C41 C42 H42B 109.5 . .
H42A C42 H42B 109.5 . .
C41 C42 H42C 109.5 . .
H42A C42 H42C 109.5 . .
H42B C42 H42C 109.5 . .
C45 C43 C41 118.7(3) . .
C45 C43 C44 120.5(4) . .
C41 C43 C44 120.8(4) . .
C43 C44 H44A 109.5 . .
C43 C44 H44B 109.5 . .
H44A C44 H44B 109.5 . .
C43 C44 H44C 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
C46 C45 C43 121.5(3) . .
C46 C45 H45 119.2 . .
C43 C45 H45 119.2 . .
C45 C46 C39 119.5(3) . .
C45 C46 N1 125.2(3) . .
C39 C46 N1 115.2(3) . .
O1 Mg1 O2 81.98(8) 4_755 .
O1 Mg1 O4 170.05(9) 4_755 .
O2 Mg1 O4 91.70(8) . .
O1 Mg1 O1 81.02(9) 4_755 .
O2 Mg1 O1 84.60(8) . .
O4 Mg1 O1 90.79(8) . .
O1 Mg1 N1 92.73(9) 4_755 .
O2 Mg1 N1 170.63(9) . .
O4 Mg1 N1 94.52(9) . .
O1 Mg1 N1 102.28(9) . .
O1 Mg1 N8 97.12(9) 4_755 .
O2 Mg1 N8 99.35(9) . .
O4 Mg1 N8 91.46(9) . .
O1 Mg1 N8 175.40(9) . .
N1 Mg1 N8 73.53(9) . .
O1 Mg1 Mg2 87.36(6) 4_755 .
O2 Mg1 Mg2 43.43(6) . .
O4 Mg1 Mg2 82.78(6) . .
O1 Mg1 Mg2 42.67(5) . .
N1 Mg1 Mg2 144.50(8) . .
N8 Mg1 Mg2 141.70(7) . .
O1 Mg1 Mg2 41.29(5) 4_755 4_755
O2 Mg1 Mg2 41.11(5) . 4_755
O4 Mg1 Mg2 132.81(7) . 4_755
O1 Mg1 Mg2 85.04(6) . 4_755
N1 Mg1 Mg2 132.32(7) . 4_755
N8 Mg1 Mg2 96.36(7) . 4_755
Mg2 Mg1 Mg2 62.87(4) . 4_755
O1 Mg1 Mg1 41.04(6) 4_755 4_755
O2 Mg1 Mg1 82.90(6) . 4_755
O4 Mg1 Mg1 130.76(7) . 4_755
O1 Mg1 Mg1 40.04(5) . 4_755
N1 Mg1 Mg1 98.22(7) . 4_755
N8 Mg1 Mg1 137.75(8) . 4_755
Mg2 Mg1 Mg1 60.14(3) . 4_755
Mg2 Mg1 Mg1 58.23(3) 4_755 4_755
O3 Mg2 O2 170.25(9) . 4_755
O3 Mg2 O1 93.58(8) . .
O2 Mg2 O1 81.61(8) 4_755 .
O3 Mg2 O2 92.15(9) . .
O2 Mg2 O2 78.98(8) 4_755 .
O1 Mg2 O2 84.33(8) . .
O3 Mg2 N5 94.35(9) . .
O2 Mg2 N5 91.73(8) 4_755 .
O1 Mg2 N5 168.41(10) . .
O2 Mg2 N5 103.79(9) . .
O3 Mg2 N4 91.40(9) . .
O2 Mg2 N4 97.65(8) 4_755 .
O1 Mg2 N4 98.01(9) . .
O2 Mg2 N4 175.62(9) . .
N5 Mg2 N4 73.36(9) . .
O3 Mg2 Mg1 85.00(7) . .
O2 Mg2 Mg1 85.70(6) 4_755 .
O1 Mg2 Mg1 43.33(6) . .
O2 Mg2 Mg1 42.51(5) . .
N5 Mg2 Mg1 146.06(8) . .
N4 Mg2 Mg1 140.54(7) . .
O3 Mg2 Mg1 134.44(7) . 4_755
O2 Mg2 Mg1 41.15(5) 4_755 4_755
O1 Mg2 Mg1 40.88(5) . 4_755
O2 Mg2 Mg1 83.51(6) . 4_755
N5 Mg2 Mg1 130.80(7) . 4_755
N4 Mg2 Mg1 95.82(7) . 4_755
Mg1 Mg2 Mg1 61.63(4) . 4_755
O3 Mg2 Mg2 131.24(8) . 4_755
O2 Mg2 Mg2 39.96(5) 4_755 4_755
O1 Mg2 Mg2 82.79(6) . 4_755
O2 Mg2 Mg2 39.10(5) . 4_755
N5 Mg2 Mg2 98.23(6) . 4_755
N4 Mg2 Mg2 137.33(8) . 4_755
Mg1 Mg2 Mg2 59.49(3) . 4_755
Mg1 Mg2 Mg2 57.63(3) 4_755 4_755
C1 N1 C46 117.5(2) . .
C1 N1 Mg1 137.2(2) . .
C46 N1 Mg1 105.23(17) . .
C5 N2 C2 107.9(2) . .
C5 N2 H2 126.1 . .
C2 N2 H2 126.1 . .
C11 N3 C14 110.2(3) . .
C11 N3 H3A 124.9 . .
C14 N3 H3A 124.9 . .
C15 N4 C16 118.5(3) . .
C15 N4 Mg2 136.1(2) . .
C16 N4 Mg2 105.36(19) . .
C24 N5 C23 119.6(3) . .
C24 N5 Mg2 134.4(2) . .
C23 N5 Mg2 105.89(18) . .
C28 N6 C25 109.7(3) . .
C28 N6 H6 125.2 . .
C25 N6 H6 125.2 . .
C34 N7 C37 108.5(3) . .
C34 N7 H7 125.8 . .
C37 N7 H7 125.8 . .
C38 N8 C39 118.7(3) . .
C38 N8 Mg1 136.6(2) . .
C39 N8 Mg1 104.52(19) . .
Mg1 O1 Mg2 97.83(8) 4_755 .
Mg1 O1 Mg1 98.92(9) 4_755 .
Mg2 O1 Mg1 94.00(8) . .
Mg1 O1 H100 117(2) 4_755 .
Mg2 O1 H100 122(2) . .
Mg1 O1 H100 121(2) . .
Mg2 O2 Mg1 97.74(8) 4_755 .
Mg2 O2 Mg2 100.94(8) 4_755 .
Mg1 O2 Mg2 94.06(8) . .
Mg2 O2 H200 111(2) 4_755 .
Mg1 O2 H200 120(2) . .
Mg2 O2 H200 128(2) . .
Mg2 O3 H300 118(2) . .
Mg1 O4 H400 111(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.292(4) .
C1 C2 1.429(5) .
C1 H1 0.9500 .
C2 C3 1.375(4) .
C2 N2 1.382(4) .
C3 C4 1.381(5) .
C3 H3 0.9500 .
C4 C5 1.387(5) .
C4 H4 0.9500 .
C5 N2 1.344(4) .
C5 C6 1.542(5) .
C6 C11 1.529(5) .
C6 C9 1.543(4) .
C6 C7 1.546(5) .
C7 C8 1.520(5) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 C10 1.539(5) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 N3 1.357(4) .
C11 C12 1.373(4) .
C12 C13 1.391(5) .
C12 H12 0.9500 .
C13 C14 1.389(4) .
C13 H13 0.9500 .
C14 N3 1.374(4) .
C14 C15 1.419(4) .
C15 N4 1.288(4) .
C15 H15 0.9500 .
C16 C23 1.400(5) .
C16 C17 1.400(4) .
C16 N4 1.411(4) .
C17 C18 1.392(5) .
C17 H17 0.9500 .
C18 C20 1.376(6) .
C18 C19 1.523(5) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 C22 1.398(5) .
C20 C21 1.530(5) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 C23 1.409(4) .
C22 H22 0.9500 .
C23 N5 1.428(4) .
C24 N5 1.294(4) .
C24 C25 1.427(5) .
C24 H24 0.9500 .
C25 N6 1.379(4) .
C25 C26 1.380(4) .
C26 C27 1.354(5) .
C26 H26 0.9500 .
C27 C28 1.393(5) .
C27 H27 0.9500 .
C28 N6 1.360(4) .
C28 C29 1.524(5) .
C29 C34 1.524(5) .
C29 C30 1.550(4) .
C29 C32 1.567(4) .
C30 C31 1.523(5) .
C30 H30A 0.9900 .
C30 H30B 0.9900 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
C32 C33 1.533(5) .
C32 H32A 0.9900 .
C32 H32B 0.9900 .
C33 H33A 0.9800 .
C33 H33B 0.9800 .
C33 H33C 0.9800 .
C34 N7 1.350(4) .
C34 C35 1.403(4) .
C35 C36 1.370(5) .
C35 H35 0.9500 .
C36 C37 1.399(4) .
C36 H36 0.9500 .
C37 N7 1.378(4) .
C37 C38 1.415(5) .
C38 N8 1.290(4) .
C38 H38 0.9500 .
C39 C46 1.403(4) .
C39 C40 1.413(4) .
C39 N8 1.423(4) .
C40 C41 1.367(5) .
C40 H40 0.9500 .
C41 C43 1.419(6) .
C41 C42 1.491(5) .
C42 H42A 0.9800 .
C42 H42B 0.9800 .
C42 H42C 0.9800 .
C43 C45 1.407(5) .
C43 C44 1.500(5) .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C45 C46 1.385(4) .
C45 H45 0.9500 .
C46 N1 1.427(4) .
Mg1 O1 2.049(2) 4_755
Mg1 O2 2.0593(19) .
Mg1 O4 2.065(2) .
Mg1 O1 2.091(2) .
Mg1 N1 2.195(2) .
Mg1 N8 2.240(3) .
Mg1 Mg2 3.0402(13) .
Mg1 Mg2 3.1012(13) 4_755
Mg1 Mg1 3.1464(18) 4_755
Mg2 O3 2.020(2) .
Mg2 O2 2.0579(19) 4_755
Mg2 O1 2.0656(19) .
Mg2 O2 2.095(2) .
Mg2 N5 2.216(2) .
Mg2 N4 2.264(3) .
Mg2 Mg1 3.1012(13) 4_755
Mg2 Mg2 3.2035(18) 4_755
N2 H2 0.8800 .
N3 H3A 0.8800 .
N6 H6 0.8800 .
N7 H7 0.8800 .
O1 Mg1 2.049(2) 4_755
O1 H100 0.835(17) .
O2 Mg2 2.0579(19) 4_755
O2 H200 0.869(17) .
O3 H300 0.836(17) .
O4 H400 0.805(18) .
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_4
N1 C1 C2 C3 175.7(3) . .
N1 C1 C2 N2 -8.5(5) . .
N2 C2 C3 C4 -0.1(4) . .
C1 C2 C3 C4 176.3(3) . .
C2 C3 C4 C5 -0.6(4) . .
C3 C4 C5 N2 1.0(4) . .
C3 C4 C5 C6 -179.4(3) . .
N2 C5 C6 C11 73.6(4) . .
C4 C5 C6 C11 -105.9(4) . .
N2 C5 C6 C9 -167.7(3) . .
C4 C5 C6 C9 12.7(5) . .
N2 C5 C6 C7 -45.9(4) . .
C4 C5 C6 C7 134.5(4) . .
C11 C6 C7 C8 59.7(4) . .
C5 C6 C7 C8 179.5(3) . .
C9 C6 C7 C8 -58.8(4) . .
C11 C6 C9 C10 -172.2(3) . .
C5 C6 C9 C10 68.3(4) . .
C7 C6 C9 C10 -53.2(5) . .
C5 C6 C11 N3 -70.1(4) . .
C9 C6 C11 N3 169.9(3) . .
C7 C6 C11 N3 50.0(4) . .
C5 C6 C11 C12 113.3(4) . .
C9 C6 C11 C12 -6.7(5) . .
C7 C6 C11 C12 -126.5(3) . .
N3 C11 C12 C13 -1.7(4) . .
C6 C11 C12 C13 175.3(3) . .
C11 C12 C13 C14 0.6(4) . .
C12 C13 C14 N3 0.6(4) . .
C12 C13 C14 C15 -177.6(3) . .
N3 C14 C15 N4 6.3(5) . .
C13 C14 C15 N4 -175.8(3) . .
C23 C16 C17 C18 -0.2(4) . .
N4 C16 C17 C18 179.6(3) . .
C16 C17 C18 C20 1.3(5) . .
C16 C17 C18 C19 -178.6(3) . .
C17 C18 C20 C22 -0.3(5) . .
C19 C18 C20 C22 179.6(3) . .
C17 C18 C20 C21 178.1(3) . .
C19 C18 C20 C21 -2.1(5) . .
C18 C20 C22 C23 -1.7(5) . .
C21 C20 C22 C23 179.9(3) . .
C17 C16 C23 C22 -1.7(4) . .
N4 C16 C23 C22 178.4(2) . .
C17 C16 C23 N5 179.1(2) . .
N4 C16 C23 N5 -0.8(4) . .
C20 C22 C23 C16 2.7(4) . .
C20 C22 C23 N5 -178.2(3) . .
N5 C24 C25 N6 -9.0(5) . .
N5 C24 C25 C26 177.5(3) . .
N6 C25 C26 C27 0.7(4) . .
C24 C25 C26 C27 175.3(3) . .
C25 C26 C27 C28 -1.3(4) . .
C26 C27 C28 N6 1.3(4) . .
C26 C27 C28 C29 -177.6(3) . .
N6 C28 C29 C34 76.3(4) . .
C27 C28 C29 C34 -105.0(4) . .
N6 C28 C29 C30 -44.7(4) . .
C27 C28 C29 C30 134.1(4) . .
N6 C28 C29 C32 -165.4(3) . .
C27 C28 C29 C32 13.4(5) . .
C28 C29 C30 C31 -179.5(3) . .
C34 C29 C30 C31 59.2(4) . .
C32 C29 C30 C31 -59.3(4) . .
C28 C29 C32 C33 66.8(4) . .
C34 C29 C32 C33 -173.2(3) . .
C30 C29 C32 C33 -53.5(5) . .
C28 C29 C34 N7 -70.8(4) . .
C30 C29 C34 N7 50.0(4) . .
C32 C29 C34 N7 169.9(3) . .
C28 C29 C34 C35 112.8(3) . .
C30 C29 C34 C35 -126.4(3) . .
C32 C29 C34 C35 -6.5(5) . .
N7 C34 C35 C36 0.0(4) . .
C29 C34 C35 C36 176.8(3) . .
C34 C35 C36 C37 0.5(4) . .
C35 C36 C37 N7 -0.7(4) . .
C35 C36 C37 C38 179.6(3) . .
N7 C37 C38 N8 5.4(5) . .
C36 C37 C38 N8 -175.0(3) . .
C46 C39 C40 C41 -1.1(4) . .
N8 C39 C40 C41 179.4(3) . .
C39 C40 C41 C43 3.6(5) . .
C39 C40 C41 C42 -176.6(3) . .
C40 C41 C43 C45 -2.0(5) . .
C42 C41 C43 C45 178.2(3) . .
C40 C41 C43 C44 178.0(3) . .
C42 C41 C43 C44 -1.8(5) . .
C41 C43 C45 C46 -2.2(5) . .
C44 C43 C45 C46 177.9(3) . .
C43 C45 C46 C39 4.7(4) . .
C43 C45 C46 N1 -175.0(3) . .
C40 C39 C46 C45 -3.0(4) . .
N8 C39 C46 C45 176.5(3) . .
C40 C39 C46 N1 176.6(2) . .
N8 C39 C46 N1 -3.9(4) . .
O1 Mg1 Mg2 O3 -179.81(8) 4_755 .
O2 Mg1 Mg2 O3 -98.70(10) . .
O4 Mg1 Mg2 O3 1.52(8) . .
O1 Mg1 Mg2 O3 100.60(10) . .
N1 Mg1 Mg2 O3 89.19(14) . .
N8 Mg1 Mg2 O3 -81.65(13) . .
Mg2 Mg1 Mg2 O3 -145.05(7) 4_755 .
Mg1 Mg1 Mg2 O3 147.78(7) 4_755 .
O1 Mg1 Mg2 O2 -2.74(8) 4_755 4_755
O2 Mg1 Mg2 O2 78.37(10) . 4_755
O4 Mg1 Mg2 O2 178.59(8) . 4_755
O1 Mg1 Mg2 O2 -82.33(10) . 4_755
N1 Mg1 Mg2 O2 -93.75(14) . 4_755
N8 Mg1 Mg2 O2 95.41(13) . 4_755
Mg2 Mg1 Mg2 O2 32.02(6) 4_755 4_755
Mg1 Mg1 Mg2 O2 -35.15(6) 4_755 4_755
O1 Mg1 Mg2 O1 79.59(10) 4_755 .
O2 Mg1 Mg2 O1 160.70(12) . .
O4 Mg1 Mg2 O1 -99.08(10) . .
N1 Mg1 Mg2 O1 -11.42(14) . .
N8 Mg1 Mg2 O1 177.74(14) . .
Mg2 Mg1 Mg2 O1 114.35(9) 4_755 .
Mg1 Mg1 Mg2 O1 47.18(8) 4_755 .
O1 Mg1 Mg2 O2 -81.11(10) 4_755 .
O4 Mg1 Mg2 O2 100.22(10) . .
O1 Mg1 Mg2 O2 -160.70(12) . .
N1 Mg1 Mg2 O2 -172.12(15) . .
N8 Mg1 Mg2 O2 17.04(13) . .
Mg2 Mg1 Mg2 O2 -46.35(8) 4_755 .
Mg1 Mg1 Mg2 O2 -113.52(9) 4_755 .
O1 Mg1 Mg2 N5 -89.44(14) 4_755 .
O2 Mg1 Mg2 N5 -8.33(14) . .
O4 Mg1 Mg2 N5 91.89(14) . .
O1 Mg1 Mg2 N5 -169.03(15) . .
N1 Mg1 Mg2 N5 179.55(16) . .
N8 Mg1 Mg2 N5 8.71(18) . .
Mg2 Mg1 Mg2 N5 -54.68(12) 4_755 .
Mg1 Mg1 Mg2 N5 -121.85(13) 4_755 .
O1 Mg1 Mg2 N4 94.08(12) 4_755 .
O2 Mg1 Mg2 N4 175.19(14) . .
O4 Mg1 Mg2 N4 -84.59(12) . .
O1 Mg1 Mg2 N4 14.49(13) . .
N1 Mg1 Mg2 N4 3.07(18) . .
N8 Mg1 Mg2 N4 -167.77(14) . .
Mg2 Mg1 Mg2 N4 128.84(12) 4_755 .
Mg1 Mg1 Mg2 N4 61.67(11) 4_755 .
O1 Mg1 Mg2 Mg1 32.41(6) 4_755 4_755
O2 Mg1 Mg2 Mg1 113.52(9) . 4_755
O4 Mg1 Mg2 Mg1 -146.26(7) . 4_755
O1 Mg1 Mg2 Mg1 -47.18(8) . 4_755
N1 Mg1 Mg2 Mg1 -58.60(12) . 4_755
N8 Mg1 Mg2 Mg1 130.56(12) . 4_755
Mg2 Mg1 Mg2 Mg1 67.17(4) 4_755 4_755
O1 Mg1 Mg2 Mg2 -34.76(6) 4_755 4_755
O2 Mg1 Mg2 Mg2 46.35(8) . 4_755
O4 Mg1 Mg2 Mg2 146.57(7) . 4_755
O1 Mg1 Mg2 Mg2 -114.35(9) . 4_755
N1 Mg1 Mg2 Mg2 -125.76(13) . 4_755
N8 Mg1 Mg2 Mg2 63.40(12) . 4_755
Mg1 Mg1 Mg2 Mg2 -67.17(4) 4_755 4_755
C2 C1 N1 C46 172.4(3) . .
C2 C1 N1 Mg1 -7.7(5) . .
C45 C46 N1 C1 37.8(4) . .
C39 C46 N1 C1 -141.8(3) . .
C45 C46 N1 Mg1 -142.2(3) . .
C39 C46 N1 Mg1 38.2(3) . .
O1 Mg1 N1 C1 -124.4(3) 4_755 .
O2 Mg1 N1 C1 -180(82) . .
O4 Mg1 N1 C1 48.8(3) . .
O1 Mg1 N1 C1 -43.0(3) . .
N8 Mg1 N1 C1 139.0(3) . .
Mg2 Mg1 N1 C1 -35.1(4) . .
Mg2 Mg1 N1 C1 -137.5(3) 4_755 .
Mg1 Mg1 N1 C1 -83.5(3) 4_755 .
O1 Mg1 N1 C46 55.54(18) 4_755 .
O2 Mg1 N1 C46 0.2(7) . .
O4 Mg1 N1 C46 -131.27(18) . .
O1 Mg1 N1 C46 136.94(17) . .
N8 Mg1 N1 C46 -41.08(17) . .
Mg2 Mg1 N1 C46 144.83(15) . .
Mg2 Mg1 N1 C46 42.4(2) 4_755 .
Mg1 Mg1 N1 C46 96.42(17) 4_755 .
C4 C5 N2 C2 -1.0(4) . .
C6 C5 N2 C2 179.3(3) . .
C3 C2 N2 C5 0.7(4) . .
C1 C2 N2 C5 -175.7(3) . .
C12 C11 N3 C14 2.1(3) . .
C6 C11 N3 C14 -175.1(3) . .
C13 C14 N3 C11 -1.7(3) . .
C15 C14 N3 C11 176.5(3) . .
C14 C15 N4 C16 -177.2(3) . .
C14 C15 N4 Mg2 -0.9(5) . .
C23 C16 N4 C15 145.0(3) . .
C17 C16 N4 C15 -34.8(4) . .
C23 C16 N4 Mg2 -32.3(3) . .
C17 C16 N4 Mg2 147.8(2) . .
O3 Mg2 N4 C15 -44.9(3) . .
O2 Mg2 N4 C15 131.5(3) 4_755 .
O1 Mg2 N4 C15 48.9(3) . .
O2 Mg2 N4 C15 171.1(11) . .
N5 Mg2 N4 C15 -139.0(3) . .
Mg1 Mg2 N4 C15 39.0(3) . .
Mg1 Mg2 N4 C15 90.1(3) 4_755 .
Mg2 Mg2 N4 C15 137.0(2) 4_755 .
O3 Mg2 N4 C16 131.78(18) . .
O2 Mg2 N4 C16 -51.86(18) 4_755 .
O1 Mg2 N4 C16 -134.40(17) . .
O2 Mg2 N4 C16 -12.3(13) . .
N5 Mg2 N4 C16 37.66(17) . .
Mg1 Mg2 N4 C16 -144.39(15) . .
Mg1 Mg2 N4 C16 -93.26(17) 4_755 .
Mg2 Mg2 N4 C16 -46.4(2) 4_755 .
C25 C24 N5 C23 171.9(3) . .
C25 C24 N5 Mg2 -13.0(5) . .
C16 C23 N5 C24 -149.2(3) . .
C22 C23 N5 C24 31.6(4) . .
C16 C23 N5 Mg2 34.4(3) . .
C22 C23 N5 Mg2 -144.8(2) . .
O3 Mg2 N5 C24 56.3(3) . .
O2 Mg2 N5 C24 -116.0(3) 4_755 .
O1 Mg2 N5 C24 -170.6(4) . .
O2 Mg2 N5 C24 -36.9(3) . .
N4 Mg2 N5 C24 146.5(3) . .
Mg1 Mg2 N5 C24 -31.2(3) . .
Mg1 Mg2 N5 C24 -130.3(2) 4_755 .
Mg2 Mg2 N5 C24 -76.4(3) 4_755 .
O3 Mg2 N5 C23 -128.04(18) . .
O2 Mg2 N5 C23 59.59(18) 4_755 .
O1 Mg2 N5 C23 5.0(5) . .
O2 Mg2 N5 C23 138.67(17) . .
N4 Mg2 N5 C23 -37.88(17) . .
Mg1 Mg2 N5 C23 144.46(16) . .
Mg1 Mg2 N5 C23 45.3(2) 4_755 .
Mg2 Mg2 N5 C23 99.19(17) 4_755 .
C27 C28 N6 C25 -0.8(3) . .
C29 C28 N6 C25 178.2(3) . .
C26 C25 N6 C28 0.1(3) . .
C24 C25 N6 C28 -174.5(3) . .
C35 C34 N7 C37 -0.4(3) . .
C29 C34 N7 C37 -177.5(3) . .
C36 C37 N7 C34 0.7(3) . .
C38 C37 N7 C34 -179.7(3) . .
C37 C38 N8 C39 -176.5(3) . .
C37 C38 N8 Mg1 -0.2(5) . .
C46 C39 N8 C38 145.7(3) . .
C40 C39 N8 C38 -34.8(4) . .
C46 C39 N8 Mg1 -31.6(3) . .
C40 C39 N8 Mg1 147.8(2) . .
O1 Mg1 N8 C38 131.5(3) 4_755 .
O2 Mg1 N8 C38 48.5(3) . .
O4 Mg1 N8 C38 -43.5(3) . .
O1 Mg1 N8 C38 -162.7(10) . .
N1 Mg1 N8 C38 -137.8(3) . .
Mg2 Mg1 N8 C38 36.7(3) . .
Mg2 Mg1 N8 C38 89.9(3) 4_755 .
Mg1 Mg1 N8 C38 138.2(3) 4_755 .
O1 Mg1 N8 C39 -51.91(17) 4_755 .
O2 Mg1 N8 C39 -134.90(17) . .
O4 Mg1 N8 C39 133.13(17) . .
O1 Mg1 N8 C39 13.9(12) . .
N1 Mg1 N8 C39 38.85(17) . .
Mg2 Mg1 N8 C39 -146.69(15) . .
Mg2 Mg1 N8 C39 -93.49(16) 4_755 .
Mg1 Mg1 N8 C39 -45.2(2) 4_755 .
O3 Mg2 O1 Mg1 -178.43(9) . 4_755
O2 Mg2 O1 Mg1 -6.96(8) 4_755 4_755
O2 Mg2 O1 Mg1 -86.62(9) . 4_755
N5 Mg2 O1 Mg1 48.5(5) . 4_755
N4 Mg2 O1 Mg1 89.65(9) . 4_755
Mg1 Mg2 O1 Mg1 -99.59(9) . 4_755
Mg2 Mg2 O1 Mg1 -47.29(7) 4_755 4_755
O3 Mg2 O1 Mg1 -78.84(9) . .
O2 Mg2 O1 Mg1 92.63(8) 4_755 .
O2 Mg2 O1 Mg1 12.97(8) . .
N5 Mg2 O1 Mg1 148.1(4) . .
N4 Mg2 O1 Mg1 -170.76(8) . .
Mg1 Mg2 O1 Mg1 99.59(9) 4_755 .
Mg2 Mg2 O1 Mg1 52.30(6) 4_755 .
O1 Mg1 O1 Mg1 2.68(11) 4_755 4_755
O2 Mg1 O1 Mg1 85.39(8) . 4_755
O4 Mg1 O1 Mg1 177.02(8) . 4_755
N1 Mg1 O1 Mg1 -88.18(9) . 4_755
N8 Mg1 O1 Mg1 -63.7(12) . 4_755
Mg2 Mg1 O1 Mg1 98.58(9) . 4_755
Mg2 Mg1 O1 Mg1 44.10(7) 4_755 4_755
O1 Mg1 O1 Mg2 -95.90(7) 4_755 .
O2 Mg1 O1 Mg2 -13.19(8) . .
O4 Mg1 O1 Mg2 78.44(8) . .
N1 Mg1 O1 Mg2 173.24(9) . .
N8 Mg1 O1 Mg2 -162.3(11) . .
Mg2 Mg1 O1 Mg2 -54.48(7) 4_755 .
Mg1 Mg1 O1 Mg2 -98.58(9) 4_755 .
O1 Mg1 O2 Mg2 -6.98(8) 4_755 4_755
O4 Mg1 O2 Mg2 -179.26(8) . 4_755
O1 Mg1 O2 Mg2 -88.63(8) . 4_755
N1 Mg1 O2 Mg2 49.1(6) . 4_755
N8 Mg1 O2 Mg2 88.97(9) . 4_755
Mg2 Mg1 O2 Mg2 -101.64(9) . 4_755
Mg1 Mg1 O2 Mg2 -48.38(7) 4_755 4_755
O1 Mg1 O2 Mg2 94.66(8) 4_755 .
O4 Mg1 O2 Mg2 -77.62(8) . .
O1 Mg1 O2 Mg2 13.00(8) . .
N1 Mg1 O2 Mg2 150.7(6) . .
N8 Mg1 O2 Mg2 -169.39(8) . .
Mg2 Mg1 O2 Mg2 101.64(9) 4_755 .
Mg1 Mg1 O2 Mg2 53.26(7) 4_755 .
O3 Mg2 O2 Mg2 178.91(8) . 4_755
O2 Mg2 O2 Mg2 3.00(11) 4_755 4_755
O1 Mg2 O2 Mg2 85.53(9) . 4_755
N5 Mg2 O2 Mg2 -86.08(10) . 4_755
N4 Mg2 O2 Mg2 -37.1(12) . 4_755
Mg1 Mg2 O2 Mg2 98.70(9) . 4_755
Mg1 Mg2 O2 Mg2 44.41(7) 4_755 4_755
O3 Mg2 O2 Mg1 80.21(8) . .
O2 Mg2 O2 Mg1 -95.70(7) 4_755 .
O1 Mg2 O2 Mg1 -13.17(8) . .
N5 Mg2 O2 Mg1 175.22(8) . .
N4 Mg2 O2 Mg1 -135.8(12) . .
Mg1 Mg2 O2 Mg1 -54.29(7) 4_755 .
Mg2 Mg2 O2 Mg1 -98.70(9) 4_755 .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.190 -0.250 0.068 1551 348 ' '
2 0.187 0.250 0.568 1551 350 ' '
