# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compound-1

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H24 Mg3 N2 O11, 0.5 (H2 O)'
_chemical_formula_sum            'C34 H25 Mg3 N2 O11.50'
_chemical_formula_weight         718.49

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.5486(2)
_cell_length_b                   11.3339(2)
_cell_length_c                   23.0576(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.649(2)
_cell_angle_gamma                90.00
_cell_volume                     3017.83(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7909
_cell_measurement_theta_min      2.4773
_cell_measurement_theta_max      28.8315

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1484
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87447
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2083
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13603
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_sigmaI/netI    0.0365
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.48
_diffrn_reflns_theta_max         26.75
_reflns_number_total             6384
_reflns_number_gt                5116
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND. Version 3.0. Crystal Impact'
_computing_publication_material  'Windows Word 2003'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0500P)²+13.8000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6384
_refine_ls_number_parameters     466
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0708
_refine_ls_R_factor_gt           0.0583
_refine_ls_wR_factor_ref         0.1710
_refine_ls_wR_factor_gt          0.1672
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.07406(10) 0.50304(10) 0.05511(5) 0.0149(3) Uani 1 1 d . . .
Mg2 Mg -0.04865(9) 0.23606(10) 0.03529(5) 0.0124(2) Uani 1 1 d . . .
Mg3 Mg 0.11293(9) -0.00613(10) 0.03754(5) 0.0142(2) Uani 1 1 d . . .
O1 O 0.0591(3) 0.4351(3) 0.13638(11) 0.0316(7) Uani 1 1 d . . .
O2 O -0.0385(3) 0.2668(2) 0.12479(11) 0.0250(6) Uani 1 1 d . . .
O3 O 0.0179(2) 0.1462(2) 0.41390(11) 0.0243(6) Uani 1 1 d . . .
O4 O -0.0593(2) 0.3157(2) 0.44175(10) 0.0163(5) Uani 1 1 d . . .
O5 O 0.1908(2) 0.3714(2) 0.03642(13) 0.0282(6) Uani 1 1 d . . .
O6 O 0.1330(2) 0.1867(2) 0.02518(11) 0.0195(5) Uani 1 1 d . . .
O7 O 0.7698(2) 0.2331(2) 0.03294(13) 0.0252(6) Uani 1 1 d . . .
O8 O 0.7281(2) 0.0659(2) -0.01327(12) 0.0228(6) Uani 1 1 d . . .
O9 O -0.06689(19) 0.4144(2) 0.02428(10) 0.0128(5) Uani 1 1 d . . .
H9B H -0.1342 0.4399 0.0465 0.015 Uiso 1 1 calc R . .
O10 O -0.05038(19) 0.0555(2) 0.04411(9) 0.0127(5) Uani 1 1 d . . .
H10 H -0.0965 0.0446 0.0715 0.019 Uiso 1 1 d R . .
O11 O 0.2323(3) 0.5988(3) 0.07284(14) 0.0341(7) Uani 1 1 d D . .
H11A H 0.290(3) 0.558(3) 0.068(2) 0.051 Uiso 1 1 d D . .
H11B H 0.232(4) 0.661(3) 0.055(2) 0.051 Uiso 1 1 d D . .
O12 O 0.4194(7) 0.5308(9) 0.0151(4) 0.069(2) Uani 0.50 1 d P . .
H12A H 0.4752 0.5755 0.0215 0.104 Uiso 0.50 1 d PR . .
H12B H 0.4353 0.4769 -0.0080 0.104 Uiso 0.50 1 d PR . .
N1 N 0.4190(5) 0.0964(6) 0.4062(2) 0.0694(15) Uani 1 1 d . . .
N2 N 0.1799(3) 0.0197(3) 0.12576(14) 0.0268(7) Uani 1 1 d . . .
C1 C 0.0086(3) 0.3462(3) 0.15542(15) 0.0195(7) Uani 1 1 d . . .
C2 C 0.0032(3) 0.3317(3) 0.22094(15) 0.0188(7) Uani 1 1 d . . .
C3 C -0.0873(3) 0.2679(4) 0.24278(16) 0.0240(8) Uani 1 1 d . . .
H3A H -0.1433 0.2383 0.2174 0.029 Uiso 1 1 calc R . .
C4 C -0.0977(3) 0.2459(3) 0.30239(16) 0.0229(8) Uani 1 1 d . . .
H4A H -0.1618 0.2050 0.3159 0.028 Uiso 1 1 calc R . .
C5 C -0.0145(3) 0.2840(3) 0.34079(14) 0.0171(7) Uani 1 1 d . . .
C6 C 0.0812(3) 0.3498(3) 0.32038(14) 0.0157(7) Uani 1 1 d . . .
C7 C 0.0892(3) 0.3787(3) 0.26011(14) 0.0163(7) Uani 1 1 d . . .
C8 C 0.1836(3) 0.4504(4) 0.24288(16) 0.0235(8) Uani 1 1 d . . .
H8A H 0.1905 0.4713 0.2041 0.028 Uiso 1 1 calc R . .
C9 C 0.2648(3) 0.4894(4) 0.28224(18) 0.0295(9) Uani 1 1 d . . .
H9A H 0.3243 0.5384 0.2700 0.035 Uiso 1 1 calc R . .
C10 C 0.2594(3) 0.4559(4) 0.34129(17) 0.0284(9) Uani 1 1 d . . .
H10A H 0.3162 0.4806 0.3675 0.034 Uiso 1 1 calc R . .
C11 C 0.1700(3) 0.3870(3) 0.35940(15) 0.0213(8) Uani 1 1 d . . .
H11 H 0.1671 0.3639 0.3981 0.026 Uiso 1 1 calc R . .
C12 C -0.0194(3) 0.2473(3) 0.40347(14) 0.0141(7) Uani 1 1 d . . .
C13 C 0.2109(3) 0.2640(3) 0.03183(15) 0.0169(7) Uani 1 1 d . . .
C14 C 0.3366(3) 0.2265(3) 0.03308(17) 0.0197(7) Uani 1 1 d . . .
C15 C 0.3796(3) 0.1720(4) -0.01423(18) 0.0275(9) Uani 1 1 d . . .
H15A H 0.3301 0.1515 -0.0447 0.033 Uiso 1 1 calc R . .
C16 C 0.4978(3) 0.1459(4) -0.01796(18) 0.0269(9) Uani 1 1 d . . .
H16A H 0.5254 0.1078 -0.0507 0.032 Uiso 1 1 calc R . .
C17 C 0.5734(3) 0.1755(3) 0.02570(16) 0.0189(7) Uani 1 1 d . . .
C18 C 0.5303(3) 0.2259(3) 0.07758(17) 0.0197(7) Uani 1 1 d . . .
C19 C 0.4101(3) 0.2517(3) 0.08154(16) 0.0194(7) Uani 1 1 d . . .
C20 C 0.3672(3) 0.2976(4) 0.13430(19) 0.0324(10) Uani 1 1 d . . .
H20A H 0.2889 0.3159 0.1371 0.039 Uiso 1 1 calc R . .
C21 C 0.4385(4) 0.3154(5) 0.1811(2) 0.0444(12) Uani 1 1 d . . .
H21A H 0.4084 0.3448 0.2154 0.053 Uiso 1 1 calc R . .
C22 C 0.5567(4) 0.2894(5) 0.1775(2) 0.0413(12) Uani 1 1 d . . .
H22A H 0.6045 0.3011 0.2097 0.050 Uiso 1 1 calc R . .
C23 C 0.6024(3) 0.2472(4) 0.12728(18) 0.0296(9) Uani 1 1 d . . .
H23A H 0.6814 0.2321 0.1254 0.036 Uiso 1 1 calc R . .
C24 C 0.7005(3) 0.1557(3) 0.01499(15) 0.0174(7) Uani 1 1 d . . .
C25 C 0.4831(5) 0.1143(7) 0.3591(3) 0.0686(19) Uani 1 1 d . . .
H25A H 0.5610 0.1331 0.3639 0.082 Uiso 1 1 calc R . .
C26 C 0.4378(5) 0.1059(6) 0.3033(2) 0.0594(16) Uani 1 1 d . . .
H26A H 0.4839 0.1216 0.2714 0.071 Uiso 1 1 calc R . .
C27 C 0.3229(4) 0.0739(5) 0.29573(19) 0.0406(11) Uani 1 1 d . . .
C28 C 0.2563(5) 0.0614(5) 0.3455(2) 0.0470(12) Uani 1 1 d . . .
H28A H 0.1777 0.0444 0.3423 0.056 Uiso 1 1 calc R . .
C29 C 0.3065(5) 0.0739(6) 0.3984(2) 0.0603(16) Uani 1 1 d . . .
H29A H 0.2603 0.0665 0.4310 0.072 Uiso 1 1 calc R . .
C30 C 0.2738(4) 0.0530(4) 0.23704(18) 0.0335(10) Uani 1 1 d . . .
C31 C 0.3392(4) 0.0085(6) 0.1932(2) 0.0487(14) Uani 1 1 d . . .
H31A H 0.4160 -0.0120 0.2002 0.058 Uiso 1 1 calc R . .
C32 C 0.2917(4) -0.0062(5) 0.1385(2) 0.0415(12) Uani 1 1 d . . .
H32A H 0.3385 -0.0351 0.1091 0.050 Uiso 1 1 calc R . .
C33 C 0.1172(4) 0.0604(4) 0.16857(19) 0.0301(9) Uani 1 1 d . . .
H33A H 0.0401 0.0788 0.1608 0.036 Uiso 1 1 calc R . .
C34 C 0.1589(4) 0.0776(4) 0.22483(19) 0.0320(9) Uani 1 1 d . . .
H34A H 0.1103 0.1052 0.2537 0.038 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O9 2.034(3) . ?
Mg1 O1 2.035(3) . ?
Mg1 O9 2.057(2) 3_565 ?
Mg1 O5 2.060(3) . ?
Mg1 O3 2.071(3) 2 ?
Mg1 O11 2.161(3) . ?
Mg1 Mg1 3.048(2) 3_565 ?
Mg1 Mg2 3.3703(16) . ?
Mg1 Mg2 3.6278(16) 3_565 ?
Mg2 O9 2.048(3) . ?
Mg2 O10 2.057(3) . ?
Mg2 O2 2.095(3) . ?
Mg2 O7 2.096(3) 1_455 ?
Mg2 O6 2.186(3) . ?
Mg2 O4 2.237(3) 4_565 ?
Mg2 Mg3 3.1833(16) 3 ?
Mg2 Mg3 3.3192(16) . ?
Mg2 Mg1 3.6278(16) 3_565 ?
Mg2 H10 2.3916 . ?
Mg3 O10 2.018(2) . ?
Mg3 O8 2.041(3) 3_655 ?
Mg3 O10 2.085(2) 3 ?
Mg3 O4 2.167(3) 2_545 ?
Mg3 N2 2.188(3) . ?
Mg3 O6 2.217(3) . ?
Mg3 Mg3 3.117(2) 3 ?
Mg3 Mg2 3.1834(16) 3 ?
O1 C1 1.246(5) . ?
O2 C1 1.264(4) . ?
O3 C12 1.247(4) . ?
O3 Mg1 2.071(3) 2_545 ?
O4 C12 1.265(4) . ?
O4 Mg3 2.167(3) 2 ?
O4 Mg2 2.237(3) 4_566 ?
O5 C13 1.244(4) . ?
O6 C13 1.263(4) . ?
O7 C24 1.254(4) . ?
O7 Mg2 2.096(3) 1_655 ?
O8 C24 1.252(4) . ?
O8 Mg3 2.041(3) 3_655 ?
O9 Mg1 2.057(2) 3_565 ?
O9 H9B 0.9800 . ?
O10 Mg3 2.085(2) 3 ?
O10 H10 0.8389 . ?
O11 H11A 0.820(10) . ?
O11 H11B 0.816(10) . ?
O12 H12A 0.8314 . ?
O12 H12B 0.8333 . ?
N1 C29 1.335(8) . ?
N1 C25 1.336(8) . ?
N2 C33 1.314(5) . ?
N2 C32 1.352(5) . ?
C1 C2 1.522(5) . ?
C2 C3 1.371(5) . ?
C2 C7 1.438(5) . ?
C3 C4 1.404(5) . ?
C3 H3A 0.9300 . ?
C4 C5 1.370(5) . ?
C4 H4A 0.9300 . ?
C5 C6 1.418(5) . ?
C5 C12 1.505(4) . ?
C6 C11 1.420(5) . ?
C6 C7 1.432(5) . ?
C7 C8 1.420(5) . ?
C8 C9 1.371(5) . ?
C8 H8A 0.9300 . ?
C9 C10 1.416(6) . ?
C9 H9A 0.9300 . ?
C10 C11 1.363(5) . ?
C10 H10A 0.9300 . ?
C11 H11 0.9300 . ?
C13 C14 1.513(5) . ?
C14 C15 1.353(5) . ?
C14 C19 1.424(5) . ?
C15 C16 1.400(5) . ?
C15 H15A 0.9300 . ?
C16 C17 1.366(5) . ?
C16 H16A 0.9300 . ?
C17 C18 1.421(5) . ?
C17 C24 1.509(5) . ?
C18 C19 1.423(5) . ?
C18 C23 1.429(5) . ?
C19 C20 1.417(5) . ?
C20 C21 1.364(6) . ?
C20 H20A 0.9300 . ?
C21 C22 1.400(6) . ?
C21 H21A 0.9300 . ?
C22 C23 1.365(6) . ?
C22 H22A 0.9300 . ?
C23 H23A 0.9300 . ?
C25 C26 1.387(8) . ?
C25 H25A 0.9300 . ?
C26 C27 1.385(7) . ?
C26 H26A 0.9300 . ?
C27 C28 1.396(7) . ?
C27 C30 1.480(6) . ?
C28 C29 1.352(7) . ?
C28 H28A 0.9300 . ?
C29 H29A 0.9300 . ?
C30 C31 1.365(6) . ?
C30 C34 1.382(6) . ?
C31 C32 1.380(6) . ?
C31 H31A 0.9300 . ?
C32 H32A 0.9300 . ?
C33 C34 1.392(6) . ?
C33 H33A 0.9300 . ?
C34 H34A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O9 Mg1 O1 93.36(11) . . ?
O9 Mg1 O9 83.67(10) . 3_565 ?
O1 Mg1 O9 171.38(13) . 3_565 ?
O9 Mg1 O5 95.29(11) . . ?
O1 Mg1 O5 88.92(13) . . ?
O9 Mg1 O5 99.40(11) 3_565 . ?
O9 Mg1 O3 95.51(11) . 2 ?
O1 Mg1 O3 85.97(12) . 2 ?
O9 Mg1 O3 86.26(10) 3_565 2 ?
O5 Mg1 O3 168.30(13) . 2 ?
O9 Mg1 O11 170.40(12) . . ?
O1 Mg1 O11 95.55(12) . . ?
O9 Mg1 O11 88.00(11) 3_565 . ?
O5 Mg1 O11 81.35(12) . . ?
O3 Mg1 O11 88.67(12) 2 . ?
O9 Mg1 Mg1 42.11(7) . 3_565 ?
O1 Mg1 Mg1 134.93(11) . 3_565 ?
O9 Mg1 Mg1 41.55(7) 3_565 3_565 ?
O5 Mg1 Mg1 99.88(10) . 3_565 ?
O3 Mg1 Mg1 91.15(9) 2 3_565 ?
O11 Mg1 Mg1 129.39(11) . 3_565 ?
O9 Mg1 Mg2 34.47(7) . . ?
O1 Mg1 Mg2 75.22(9) . . ?
O9 Mg1 Mg2 105.98(8) 3_565 . ?
O5 Mg1 Mg2 66.20(8) . . ?
O3 Mg1 Mg2 122.26(9) 2 . ?
O11 Mg1 Mg2 146.13(10) . . ?
Mg1 Mg1 Mg2 68.62(4) 3_565 . ?
O9 Mg1 Mg2 98.20(7) . 3_565 ?
O1 Mg1 Mg2 146.14(10) . 3_565 ?
O9 Mg1 Mg2 27.81(7) 3_565 3_565 ?
O5 Mg1 Mg2 121.27(9) . 3_565 ?
O3 Mg1 Mg2 61.38(8) 2 3_565 ?
O11 Mg1 Mg2 76.22(9) . 3_565 ?
Mg1 Mg1 Mg2 59.89(4) 3_565 3_565 ?
Mg2 Mg1 Mg2 128.52(4) . 3_565 ?
O9 Mg2 O10 173.39(11) . . ?
O9 Mg2 O2 87.85(10) . . ?
O10 Mg2 O2 93.93(10) . . ?
O9 Mg2 O7 84.91(10) . 1_455 ?
O10 Mg2 O7 88.61(10) . 1_455 ?
O2 Mg2 O7 94.17(12) . 1_455 ?
O9 Mg2 O6 109.68(10) . . ?
O10 Mg2 O6 76.49(10) . . ?
O2 Mg2 O6 96.01(11) . . ?
O7 Mg2 O6 162.46(11) 1_455 . ?
O9 Mg2 O4 97.76(10) . 4_565 ?
O10 Mg2 O4 80.43(10) . 4_565 ?
O2 Mg2 O4 174.36(11) . 4_565 ?
O7 Mg2 O4 85.82(11) 1_455 4_565 ?
O6 Mg2 O4 82.66(10) . 4_565 ?
O9 Mg2 Mg3 136.02(8) . 3 ?
O10 Mg2 Mg3 40.10(7) . 3 ?
O2 Mg2 Mg3 131.75(9) . 3 ?
O7 Mg2 Mg3 75.29(8) 1_455 3 ?
O6 Mg2 Mg3 87.29(8) . 3 ?
O4 Mg2 Mg3 42.84(7) 4_565 3 ?
O9 Mg2 Mg3 151.08(8) . . ?
O10 Mg2 Mg3 35.08(7) . . ?
O2 Mg2 Mg3 95.57(9) . . ?
O7 Mg2 Mg3 123.29(9) 1_455 . ?
O6 Mg2 Mg3 41.42(7) . . ?
O4 Mg2 Mg3 79.79(7) 4_565 . ?
Mg3 Mg2 Mg3 57.24(4) 3 . ?
O9 Mg2 Mg1 34.22(7) . . ?
O10 Mg2 Mg1 152.19(8) . . ?
O2 Mg2 Mg1 72.45(8) . . ?
O7 Mg2 Mg1 115.90(8) 1_455 . ?
O6 Mg2 Mg1 80.88(8) . . ?
O4 Mg2 Mg1 112.62(8) 4_565 . ?
Mg3 Mg2 Mg1 154.38(5) 3 . ?
Mg3 Mg2 Mg1 120.32(4) . . ?
O9 Mg2 Mg1 27.95(7) . 3_565 ?
O10 Mg2 Mg1 150.12(8) . 3_565 ?
O2 Mg2 Mg1 115.70(8) . 3_565 ?
O7 Mg2 Mg1 85.64(9) 1_455 3_565 ?
O6 Mg2 Mg1 102.63(8) . 3_565 ?
O4 Mg2 Mg1 69.93(7) 4_565 3_565 ?
Mg3 Mg2 Mg1 110.33(4) 3 3_565 ?
Mg3 Mg2 Mg1 136.46(4) . 3_565 ?
Mg1 Mg2 Mg1 51.48(4) . 3_565 ?
O9 Mg2 H10 156.2 . . ?
O10 Mg2 H10 20.0 . . ?
O2 Mg2 H10 79.5 . . ?
O7 Mg2 H10 76.1 1_455 . ?
O6 Mg2 H10 91.8 . . ?
O4 Mg2 H10 95.0 4_565 . ?
Mg3 Mg2 H10 52.3 3 . ?
Mg3 Mg2 H10 51.4 . . ?
Mg1 Mg2 H10 150.0 . . ?
Mg1 Mg2 H10 157.3 3_565 . ?
O10 Mg3 O8 168.40(11) . 3_655 ?
O10 Mg3 O10 81.15(10) . 3 ?
O8 Mg3 O10 88.11(10) 3_655 3 ?
O10 Mg3 O4 92.05(10) . 2_545 ?
O8 Mg3 O4 90.67(11) 3_655 2_545 ?
O10 Mg3 O4 81.50(10) 3 2_545 ?
O10 Mg3 N2 101.82(12) . . ?
O8 Mg3 N2 89.40(12) 3_655 . ?
O10 Mg3 N2 172.13(13) 3 . ?
O4 Mg3 N2 91.08(12) 2_545 . ?
O10 Mg3 O6 76.57(10) . . ?
O8 Mg3 O6 101.32(11) 3_655 . ?
O10 Mg3 O6 100.60(10) 3 . ?
O4 Mg3 O6 167.86(10) 2_545 . ?
N2 Mg3 O6 87.20(12) . . ?
O10 Mg3 Mg3 41.37(7) . 3 ?
O8 Mg3 Mg3 127.74(10) 3_655 3 ?
O10 Mg3 Mg3 39.78(6) 3 3 ?
O4 Mg3 Mg3 85.66(8) 2_545 3 ?
N2 Mg3 Mg3 142.68(11) . 3 ?
O6 Mg3 Mg3 88.44(8) . 3 ?
O10 Mg3 Mg2 96.33(8) . 3 ?
O8 Mg3 Mg2 77.81(8) 3_655 3 ?
O10 Mg3 Mg2 39.46(7) 3 3 ?
O4 Mg3 Mg2 44.60(7) 2_545 3 ?
N2 Mg3 Mg2 132.68(10) . 3 ?
O6 Mg3 Mg2 139.77(8) . 3 ?
Mg3 Mg3 Mg2 63.57(4) 3 3 ?
O10 Mg3 Mg2 35.86(7) . . ?
O8 Mg3 Mg2 141.03(9) 3_655 . ?
O10 Mg3 Mg2 91.07(7) 3 . ?
O4 Mg3 Mg2 127.72(8) 2_545 . ?
N2 Mg3 Mg2 95.55(10) . . ?
O6 Mg3 Mg2 40.72(7) . . ?
Mg3 Mg3 Mg2 59.19(4) 3 . ?
Mg2 Mg3 Mg2 122.76(4) 3 . ?
C1 O1 Mg1 132.5(2) . . ?
C1 O2 Mg2 133.5(2) . . ?
C12 O3 Mg1 127.5(2) . 2_545 ?
C12 O4 Mg3 146.3(2) . 2 ?
C12 O4 Mg2 119.7(2) . 4_566 ?
Mg3 O4 Mg2 92.56(10) 2 4_566 ?
C13 O5 Mg1 148.2(3) . . ?
C13 O6 Mg2 119.5(2) . . ?
C13 O6 Mg3 138.0(2) . . ?
Mg2 O6 Mg3 97.86(10) . . ?
C24 O7 Mg2 130.8(2) . 1_655 ?
C24 O8 Mg3 130.4(2) . 3_655 ?
Mg1 O9 Mg2 111.31(11) . . ?
Mg1 O9 Mg1 96.33(10) . 3_565 ?
Mg2 O9 Mg1 124.23(12) . 3_565 ?
Mg1 O9 H9B 107.9 . . ?
Mg2 O9 H9B 107.9 . . ?
Mg1 O9 H9B 107.9 3_565 . ?
Mg3 O10 Mg2 109.06(11) . . ?
Mg3 O10 Mg3 98.85(10) . 3 ?
Mg2 O10 Mg3 100.44(10) . 3 ?
Mg3 O10 H10 127.4 . . ?
Mg2 O10 H10 103.1 . . ?
Mg3 O10 H10 115.1 3 . ?
Mg1 O11 H11A 112(4) . . ?
Mg1 O11 H11B 110(4) . . ?
H11A O11 H11B 116(2) . . ?
H12A O12 H12B 112.6 . . ?
C29 N1 C25 117.9(5) . . ?
C33 N2 C32 116.5(4) . . ?
C33 N2 Mg3 123.6(3) . . ?
C32 N2 Mg3 119.9(3) . . ?
O1 C1 O2 125.4(3) . . ?
O1 C1 C2 117.5(3) . . ?
O2 C1 C2 117.1(3) . . ?
C3 C2 C7 119.3(3) . . ?
C3 C2 C1 117.5(3) . . ?
C7 C2 C1 123.2(3) . . ?
C2 C3 C4 121.9(3) . . ?
C2 C3 H3A 119.1 . . ?
C4 C3 H3A 119.1 . . ?
C5 C4 C3 120.6(3) . . ?
C5 C4 H4A 119.7 . . ?
C3 C4 H4A 119.7 . . ?
C4 C5 C6 119.7(3) . . ?
C4 C5 C12 120.0(3) . . ?
C6 C5 C12 120.1(3) . . ?
C5 C6 C11 120.4(3) . . ?
C5 C6 C7 120.1(3) . . ?
C11 C6 C7 119.5(3) . . ?
C8 C7 C6 117.5(3) . . ?
C8 C7 C2 124.3(3) . . ?
C6 C7 C2 118.2(3) . . ?
C9 C8 C7 121.4(3) . . ?
C9 C8 H8A 119.3 . . ?
C7 C8 H8A 119.3 . . ?
C8 C9 C10 120.9(4) . . ?
C8 C9 H9A 119.6 . . ?
C10 C9 H9A 119.6 . . ?
C11 C10 C9 119.4(4) . . ?
C11 C10 H10A 120.3 . . ?
C9 C10 H10A 120.3 . . ?
C10 C11 C6 121.3(3) . . ?
C10 C11 H11 119.3 . . ?
C6 C11 H11 119.3 . . ?
O3 C12 O4 123.8(3) . . ?
O3 C12 C5 115.0(3) . . ?
O4 C12 C5 121.2(3) . . ?
O5 C13 O6 123.8(3) . . ?
O5 C13 C14 116.9(3) . . ?
O6 C13 C14 119.3(3) . . ?
C15 C14 C19 120.2(3) . . ?
C15 C14 C13 118.3(3) . . ?
C19 C14 C13 121.4(3) . . ?
C14 C15 C16 120.8(4) . . ?
C14 C15 H15A 119.6 . . ?
C16 C15 H15A 119.6 . . ?
C17 C16 C15 121.2(4) . . ?
C17 C16 H16A 119.4 . . ?
C15 C16 H16A 119.4 . . ?
C16 C17 C18 119.5(3) . . ?
C16 C17 C24 117.2(3) . . ?
C18 C17 C24 123.3(3) . . ?
C17 C18 C19 119.2(3) . . ?
C17 C18 C23 122.5(3) . . ?
C19 C18 C23 118.3(3) . . ?
C20 C19 C18 118.8(3) . . ?
C20 C19 C14 122.4(3) . . ?
C18 C19 C14 118.8(3) . . ?
C21 C20 C19 121.2(4) . . ?
C21 C20 H20A 119.4 . . ?
C19 C20 H20A 119.4 . . ?
C20 C21 C22 120.2(4) . . ?
C20 C21 H21A 119.9 . . ?
C22 C21 H21A 119.9 . . ?
C23 C22 C21 120.6(4) . . ?
C23 C22 H22A 119.7 . . ?
C21 C22 H22A 119.7 . . ?
C22 C23 C18 120.8(4) . . ?
C22 C23 H23A 119.6 . . ?
C18 C23 H23A 119.6 . . ?
O8 C24 O7 125.1(3) . . ?
O8 C24 C17 117.4(3) . . ?
O7 C24 C17 117.4(3) . . ?
N1 C25 C26 122.4(6) . . ?
N1 C25 H25A 118.8 . . ?
C26 C25 H25A 118.8 . . ?
C27 C26 C25 119.1(5) . . ?
C27 C26 H26A 120.5 . . ?
C25 C26 H26A 120.5 . . ?
C26 C27 C28 117.3(5) . . ?
C26 C27 C30 120.9(4) . . ?
C28 C27 C30 121.8(5) . . ?
C29 C28 C27 119.8(5) . . ?
C29 C28 H28A 120.1 . . ?
C27 C28 H28A 120.1 . . ?
N1 C29 C28 123.2(5) . . ?
N1 C29 H29A 118.4 . . ?
C28 C29 H29A 118.4 . . ?
C31 C30 C34 117.5(4) . . ?
C31 C30 C27 121.9(4) . . ?
C34 C30 C27 120.7(4) . . ?
C30 C31 C32 120.3(4) . . ?
C30 C31 H31A 119.8 . . ?
C32 C31 H31A 119.8 . . ?
N2 C32 C31 122.7(4) . . ?
N2 C32 H32A 118.7 . . ?
C31 C32 H32A 118.7 . . ?
N2 C33 C34 124.1(4) . . ?
N2 C33 H33A 117.9 . . ?
C34 C33 H33A 117.9 . . ?
C30 C34 C33 118.8(4) . . ?
C30 C34 H34A 120.6 . . ?
C33 C34 H34A 120.6 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Mg1 Mg2 O9 119.43(16) . . . . ?
O9 Mg1 Mg2 O9 -51.71(16) 3_565 . . . ?
O5 Mg1 Mg2 O9 -145.11(16) . . . . ?
O3 Mg1 Mg2 O9 44.06(15) 2 . . . ?
O11 Mg1 Mg2 O9 -162.9(2) . . . . ?
Mg1 Mg1 Mg2 O9 -33.15(11) 3_565 . . . ?
Mg2 Mg1 Mg2 O9 -33.15(11) 3_565 . . . ?
O9 Mg1 Mg2 O10 -176.8(2) . . . . ?
O1 Mg1 Mg2 O10 -57.4(2) . . . . ?
O9 Mg1 Mg2 O10 131.48(18) 3_565 . . . ?
O5 Mg1 Mg2 O10 38.1(2) . . . . ?
O3 Mg1 Mg2 O10 -132.76(19) 2 . . . ?
O11 Mg1 Mg2 O10 20.3(3) . . . . ?
Mg1 Mg1 Mg2 O10 150.04(17) 3_565 . . . ?
Mg2 Mg1 Mg2 O10 150.04(17) 3_565 . . . ?
O9 Mg1 Mg2 O2 -113.28(15) . . . . ?
O1 Mg1 Mg2 O2 6.15(13) . . . . ?
O9 Mg1 Mg2 O2 -164.99(12) 3_565 . . . ?
O5 Mg1 Mg2 O2 101.61(13) . . . . ?
O3 Mg1 Mg2 O2 -69.22(13) 2 . . . ?
O11 Mg1 Mg2 O2 83.8(2) . . . . ?
Mg1 Mg1 Mg2 O2 -146.43(10) 3_565 . . . ?
Mg2 Mg1 Mg2 O2 -146.43(10) 3_565 . . . ?
O9 Mg1 Mg2 O7 -27.23(15) . . . 1_455 ?
O1 Mg1 Mg2 O7 92.21(14) . . . 1_455 ?
O9 Mg1 Mg2 O7 -78.94(13) 3_565 . . 1_455 ?
O5 Mg1 Mg2 O7 -172.34(14) . . . 1_455 ?
O3 Mg1 Mg2 O7 16.83(15) 2 . . 1_455 ?
O11 Mg1 Mg2 O7 169.87(19) . . . 1_455 ?
Mg1 Mg1 Mg2 O7 -60.37(11) 3_565 . . 1_455 ?
Mg2 Mg1 Mg2 O7 -60.37(11) 3_565 . . 1_455 ?
O9 Mg1 Mg2 O6 147.40(14) . . . . ?
O1 Mg1 Mg2 O6 -93.16(12) . . . . ?
O9 Mg1 Mg2 O6 95.69(10) 3_565 . . . ?
O5 Mg1 Mg2 O6 2.29(12) . . . . ?
O3 Mg1 Mg2 O6 -168.54(12) 2 . . . ?
O11 Mg1 Mg2 O6 -15.50(19) . . . . ?
Mg1 Mg1 Mg2 O6 114.26(8) 3_565 . . . ?
Mg2 Mg1 Mg2 O6 114.26(8) 3_565 . . . ?
O9 Mg1 Mg2 O4 69.35(14) . . . 4_565 ?
O1 Mg1 Mg2 O4 -171.21(12) . . . 4_565 ?
O9 Mg1 Mg2 O4 17.64(11) 3_565 . . 4_565 ?
O5 Mg1 Mg2 O4 -75.76(12) . . . 4_565 ?
O3 Mg1 Mg2 O4 113.41(12) 2 . . 4_565 ?
O11 Mg1 Mg2 O4 -93.55(19) . . . 4_565 ?
Mg1 Mg1 Mg2 O4 36.21(9) 3_565 . . 4_565 ?
Mg2 Mg1 Mg2 O4 36.21(9) 3_565 . . 4_565 ?
O9 Mg1 Mg2 Mg3 83.86(15) . . . 3 ?
O1 Mg1 Mg2 Mg3 -156.70(14) . . . 3 ?
O9 Mg1 Mg2 Mg3 32.15(14) 3_565 . . 3 ?
O5 Mg1 Mg2 Mg3 -61.25(14) . . . 3 ?
O3 Mg1 Mg2 Mg3 127.92(13) 2 . . 3 ?
O11 Mg1 Mg2 Mg3 -79.0(2) . . . 3 ?
Mg1 Mg1 Mg2 Mg3 50.72(12) 3_565 . . 3 ?
Mg2 Mg1 Mg2 Mg3 50.72(12) 3_565 . . 3 ?
O9 Mg1 Mg2 Mg3 160.57(13) . . . . ?
O1 Mg1 Mg2 Mg3 -80.00(11) . . . . ?
O9 Mg1 Mg2 Mg3 108.86(8) 3_565 . . . ?
O5 Mg1 Mg2 Mg3 15.46(10) . . . . ?
O3 Mg1 Mg2 Mg3 -155.37(10) 2 . . . ?
O11 Mg1 Mg2 Mg3 -2.33(19) . . . . ?
Mg1 Mg1 Mg2 Mg3 127.42(6) 3_565 . . . ?
Mg2 Mg1 Mg2 Mg3 127.42(6) 3_565 . . . ?
O9 Mg1 Mg2 Mg1 33.15(11) . . . 3_565 ?
O1 Mg1 Mg2 Mg1 152.58(12) . . . 3_565 ?
O9 Mg1 Mg2 Mg1 -18.56(7) 3_565 . . 3_565 ?
O5 Mg1 Mg2 Mg1 -111.97(11) . . . 3_565 ?
O3 Mg1 Mg2 Mg1 77.20(10) 2 . . 3_565 ?
O11 Mg1 Mg2 Mg1 -129.76(19) . . . 3_565 ?
Mg2 Mg1 Mg2 Mg1 0.0 3_565 . . 3_565 ?
O9 Mg2 Mg3 O10 -175.4(2) . . . . ?
O2 Mg2 Mg3 O10 88.91(14) . . . . ?
O7 Mg2 Mg3 O10 -9.80(15) 1_455 . . . ?
O6 Mg2 Mg3 O10 -178.31(16) . . . . ?
O4 Mg2 Mg3 O10 -87.86(13) 4_565 . . . ?
Mg3 Mg2 Mg3 O10 -48.21(11) 3 . . . ?
Mg1 Mg2 Mg3 O10 161.81(12) . . . . ?
Mg1 Mg2 Mg3 O10 -133.77(13) 3_565 . . . ?
O9 Mg2 Mg3 O8 -13.9(2) . . . 3_655 ?
O10 Mg2 Mg3 O8 161.54(18) . . . 3_655 ?
O2 Mg2 Mg3 O8 -109.55(16) . . . 3_655 ?
O7 Mg2 Mg3 O8 151.74(16) 1_455 . . 3_655 ?
O6 Mg2 Mg3 O8 -16.78(17) . . . 3_655 ?
O4 Mg2 Mg3 O8 73.68(15) 4_565 . . 3_655 ?
Mg3 Mg2 Mg3 O8 113.33(15) 3 . . 3_655 ?
Mg1 Mg2 Mg3 O8 -36.65(15) . . . 3_655 ?
Mg1 Mg2 Mg3 O8 27.77(16) 3_565 . . 3_655 ?
O9 Mg2 Mg3 O10 -102.21(18) . . . 3 ?
O10 Mg2 Mg3 O10 73.23(14) . . . 3 ?
O2 Mg2 Mg3 O10 162.14(10) . . . 3 ?
O7 Mg2 Mg3 O10 63.43(13) 1_455 . . 3 ?
O6 Mg2 Mg3 O10 -105.09(13) . . . 3 ?
O4 Mg2 Mg3 O10 -14.63(9) 4_565 . . 3 ?
Mg3 Mg2 Mg3 O10 25.01(6) 3 . . 3 ?
Mg1 Mg2 Mg3 O10 -124.97(8) . . . 3 ?
Mg1 Mg2 Mg3 O10 -60.55(9) 3_565 . . 3 ?
O9 Mg2 Mg3 O4 177.72(17) . . . 2_545 ?
O10 Mg2 Mg3 O4 -6.84(14) . . . 2_545 ?
O2 Mg2 Mg3 O4 82.07(12) . . . 2_545 ?
O7 Mg2 Mg3 O4 -16.64(15) 1_455 . . 2_545 ?
O6 Mg2 Mg3 O4 174.84(15) . . . 2_545 ?
O4 Mg2 Mg3 O4 -94.70(11) 4_565 . . 2_545 ?
Mg3 Mg2 Mg3 O4 -55.05(9) 3 . . 2_545 ?
Mg1 Mg2 Mg3 O4 154.97(9) . . . 2_545 ?
Mg1 Mg2 Mg3 O4 -140.61(10) 3_565 . . 2_545 ?
O9 Mg2 Mg3 N2 82.04(19) . . . . ?
O10 Mg2 Mg3 N2 -102.53(15) . . . . ?
O2 Mg2 Mg3 N2 -13.62(13) . . . . ?
O7 Mg2 Mg3 N2 -112.32(14) 1_455 . . . ?
O6 Mg2 Mg3 N2 79.16(14) . . . . ?
O4 Mg2 Mg3 N2 169.61(12) 4_565 . . . ?
Mg3 Mg2 Mg3 N2 -150.74(11) 3 . . . ?
Mg1 Mg2 Mg3 N2 59.28(11) . . . . ?
Mg1 Mg2 Mg3 N2 123.70(11) 3_565 . . . ?
O9 Mg2 Mg3 O6 2.88(19) . . . . ?
O10 Mg2 Mg3 O6 178.31(16) . . . . ?
O2 Mg2 Mg3 O6 -92.78(13) . . . . ?
O7 Mg2 Mg3 O6 168.52(16) 1_455 . . . ?
O4 Mg2 Mg3 O6 90.45(12) 4_565 . . . ?
Mg3 Mg2 Mg3 O6 130.10(12) 3 . . . ?
Mg1 Mg2 Mg3 O6 -19.88(11) . . . . ?
Mg1 Mg2 Mg3 O6 44.54(12) 3_565 . . . ?
O9 Mg2 Mg3 Mg3 -127.23(17) . . . 3 ?
O10 Mg2 Mg3 Mg3 48.21(11) . . . 3 ?
O2 Mg2 Mg3 Mg3 137.12(9) . . . 3 ?
O7 Mg2 Mg3 Mg3 38.41(11) 1_455 . . 3 ?
O6 Mg2 Mg3 Mg3 -130.10(12) . . . 3 ?
O4 Mg2 Mg3 Mg3 -39.65(7) 4_565 . . 3 ?
Mg1 Mg2 Mg3 Mg3 -149.98(5) . . . 3 ?
Mg1 Mg2 Mg3 Mg3 -85.56(7) 3_565 . . 3 ?
O9 Mg2 Mg3 Mg2 -127.23(17) . . . 3 ?
O10 Mg2 Mg3 Mg2 48.21(11) . . . 3 ?
O2 Mg2 Mg3 Mg2 137.12(9) . . . 3 ?
O7 Mg2 Mg3 Mg2 38.41(11) 1_455 . . 3 ?
O6 Mg2 Mg3 Mg2 -130.10(12) . . . 3 ?
O4 Mg2 Mg3 Mg2 -39.65(7) 4_565 . . 3 ?
Mg3 Mg2 Mg3 Mg2 0.0 3 . . 3 ?
Mg1 Mg2 Mg3 Mg2 -149.98(5) . . . 3 ?
Mg1 Mg2 Mg3 Mg2 -85.56(7) 3_565 . . 3 ?
O9 Mg1 O1 C1 20.1(4) . . . . ?
O9 Mg1 O1 C1 89.7(9) 3_565 . . . ?
O5 Mg1 O1 C1 -75.1(4) . . . . ?
O3 Mg1 O1 C1 115.4(4) 2 . . . ?
O11 Mg1 O1 C1 -156.3(4) . . . . ?
Mg1 Mg1 O1 C1 27.8(5) 3_565 . . . ?
Mg2 Mg1 O1 C1 -9.5(4) . . . . ?
Mg2 Mg1 O1 C1 130.2(3) 3_565 . . . ?
O9 Mg2 O2 C1 -38.8(3) . . . . ?
O10 Mg2 O2 C1 147.6(3) . . . . ?
O7 Mg2 O2 C1 -123.5(3) 1_455 . . . ?
O6 Mg2 O2 C1 70.8(4) . . . . ?
O4 Mg2 O2 C1 146.7(10) 4_565 . . . ?
Mg3 Mg2 O2 C1 162.5(3) 3 . . . ?
Mg3 Mg2 O2 C1 112.4(3) . . . . ?
Mg1 Mg2 O2 C1 -7.7(3) . . . . ?
Mg1 Mg2 O2 C1 -36.4(4) 3_565 . . . ?
O9 Mg1 O5 C13 -32.6(5) . . . . ?
O1 Mg1 O5 C13 60.7(5) . . . . ?
O9 Mg1 O5 C13 -117.0(5) 3_565 . . . ?
O3 Mg1 O5 C13 124.7(6) 2 . . . ?
O11 Mg1 O5 C13 156.4(5) . . . . ?
Mg1 Mg1 O5 C13 -74.9(5) 3_565 . . . ?
Mg2 Mg1 O5 C13 -13.6(5) . . . . ?
Mg2 Mg1 O5 C13 -135.5(5) 3_565 . . . ?
O9 Mg2 O6 C13 21.4(3) . . . . ?
O10 Mg2 O6 C13 -161.1(3) . . . . ?
O2 Mg2 O6 C13 -68.4(3) . . . . ?
O7 Mg2 O6 C13 166.4(4) 1_455 . . . ?
O4 Mg2 O6 C13 117.1(3) 4_565 . . . ?
Mg3 Mg2 O6 C13 159.9(3) 3 . . . ?
Mg3 Mg2 O6 C13 -160.1(3) . . . . ?
Mg1 Mg2 O6 C13 2.7(2) . . . . ?
Mg1 Mg2 O6 C13 49.6(3) 3_565 . . . ?
O9 Mg2 O6 Mg3 -178.52(10) . . . . ?
O10 Mg2 O6 Mg3 -1.00(10) . . . . ?
O2 Mg2 O6 Mg3 91.62(11) . . . . ?
O7 Mg2 O6 Mg3 -33.5(4) 1_455 . . . ?
O4 Mg2 O6 Mg3 -82.87(10) 4_565 . . . ?
Mg3 Mg2 O6 Mg3 -40.09(9) 3 . . . ?
Mg1 Mg2 O6 Mg3 162.71(9) . . . . ?
Mg1 Mg2 O6 Mg3 -150.32(7) 3_565 . . . ?
O10 Mg3 O6 C13 154.7(4) . . . . ?
O8 Mg3 O6 C13 -37.0(4) 3_655 . . . ?
O10 Mg3 O6 C13 -127.2(3) 3 . . . ?
O4 Mg3 O6 C13 133.9(5) 2_545 . . . ?
N2 Mg3 O6 C13 51.8(4) . . . . ?
Mg3 Mg3 O6 C13 -165.3(3) 3 . . . ?
Mg2 Mg3 O6 C13 -121.5(3) 3 . . . ?
Mg2 Mg3 O6 C13 153.7(4) . . . . ?
O10 Mg3 O6 Mg2 1.01(10) . . . . ?
O8 Mg3 O6 Mg2 169.33(11) 3_655 . . . ?
O10 Mg3 O6 Mg2 79.15(11) 3 . . . ?
O4 Mg3 O6 Mg2 -19.8(6) 2_545 . . . ?
N2 Mg3 O6 Mg2 -101.84(13) . . . . ?
Mg3 Mg3 O6 Mg2 41.08(9) 3 . . . ?
Mg2 Mg3 O6 Mg2 84.89(14) 3 . . . ?
O1 Mg1 O9 Mg2 -57.52(14) . . . . ?
O9 Mg1 O9 Mg2 130.61(15) 3_565 . . . ?
O5 Mg1 O9 Mg2 31.70(14) . . . . ?
O3 Mg1 O9 Mg2 -143.79(12) 2 . . . ?
O11 Mg1 O9 Mg2 100.7(7) . . . . ?
Mg1 Mg1 O9 Mg2 130.60(15) 3_565 . . . ?
Mg2 Mg1 O9 Mg2 154.39(8) 3_565 . . . ?
O1 Mg1 O9 Mg1 171.88(13) . . . 3_565 ?
O9 Mg1 O9 Mg1 0.0 3_565 . . 3_565 ?
O5 Mg1 O9 Mg1 -98.90(12) . . . 3_565 ?
O3 Mg1 O9 Mg1 85.61(11) 2 . . 3_565 ?
O11 Mg1 O9 Mg1 -29.9(8) . . . 3_565 ?
Mg2 Mg1 O9 Mg1 -130.60(15) . . . 3_565 ?
Mg2 Mg1 O9 Mg1 23.79(8) 3_565 . . 3_565 ?
O10 Mg2 O9 Mg1 167.0(9) . . . . ?
O2 Mg2 O9 Mg1 61.21(13) . . . . ?
O7 Mg2 O9 Mg1 155.60(13) 1_455 . . . ?
O6 Mg2 O9 Mg1 -34.40(14) . . . . ?
O4 Mg2 O9 Mg1 -119.34(11) 4_565 . . . ?
Mg3 Mg2 O9 Mg1 -141.75(9) 3 . . . ?
Mg3 Mg2 O9 Mg1 -36.4(2) . . . . ?
Mg1 Mg2 O9 Mg1 -114.12(18) 3_565 . . . ?
O10 Mg2 O9 Mg1 -78.9(10) . . . 3_565 ?
O2 Mg2 O9 Mg1 175.33(15) . . . 3_565 ?
O7 Mg2 O9 Mg1 -90.29(15) 1_455 . . 3_565 ?
O6 Mg2 O9 Mg1 79.72(15) . . . 3_565 ?
O4 Mg2 O9 Mg1 -5.22(15) 4_565 . . 3_565 ?
Mg3 Mg2 O9 Mg1 -27.6(2) 3 . . 3_565 ?
Mg3 Mg2 O9 Mg1 77.7(2) . . . 3_565 ?
Mg1 Mg2 O9 Mg1 114.12(18) . . . 3_565 ?
O8 Mg3 O10 Mg2 -82.0(6) 3_655 . . . ?
O10 Mg3 O10 Mg2 -104.35(13) 3 . . . ?
O4 Mg3 O10 Mg2 174.59(11) 2_545 . . . ?
N2 Mg3 O10 Mg2 83.06(14) . . . . ?
O6 Mg3 O10 Mg2 -1.13(11) . . . . ?
Mg3 Mg3 O10 Mg2 -104.35(13) 3 . . . ?
Mg2 Mg3 O10 Mg2 -140.88(9) 3 . . . ?
O8 Mg3 O10 Mg3 22.4(6) 3_655 . . 3 ?
O10 Mg3 O10 Mg3 0.0 3 . . 3 ?
O4 Mg3 O10 Mg3 -81.06(10) 2_545 . . 3 ?
N2 Mg3 O10 Mg3 -172.60(13) . . . 3 ?
O6 Mg3 O10 Mg3 103.22(11) . . . 3 ?
Mg2 Mg3 O10 Mg3 -36.54(8) 3 . . 3 ?
Mg2 Mg3 O10 Mg3 104.35(13) . . . 3 ?
O9 Mg2 O10 Mg3 160.5(9) . . . . ?
O2 Mg2 O10 Mg3 -94.10(13) . . . . ?
O7 Mg2 O10 Mg3 171.82(12) 1_455 . . . ?
O6 Mg2 O10 Mg3 1.15(11) . . . . ?
O4 Mg2 O10 Mg3 85.82(11) 4_565 . . . ?
Mg3 Mg2 O10 Mg3 103.25(13) 3 . . . ?
Mg1 Mg2 O10 Mg3 -35.3(2) . . . . ?
Mg1 Mg2 O10 Mg3 93.06(17) 3_565 . . . ?
O9 Mg2 O10 Mg3 57.2(10) . . . 3 ?
O2 Mg2 O10 Mg3 162.66(11) . . . 3 ?
O7 Mg2 O10 Mg3 68.57(12) 1_455 . . 3 ?
O6 Mg2 O10 Mg3 -102.10(11) . . . 3 ?
O4 Mg2 O10 Mg3 -17.42(10) 4_565 . . 3 ?
Mg3 Mg2 O10 Mg3 -103.25(13) . . . 3 ?
Mg1 Mg2 O10 Mg3 -138.53(13) . . . 3 ?
Mg1 Mg2 O10 Mg3 -10.2(2) 3_565 . . 3 ?
O10 Mg3 N2 C33 3.0(4) . . . . ?
O8 Mg3 N2 C33 -179.9(3) 3_655 . . . ?
O10 Mg3 N2 C33 -108.4(9) 3 . . . ?
O4 Mg3 N2 C33 -89.3(3) 2_545 . . . ?
O6 Mg3 N2 C33 78.7(3) . . . . ?
Mg3 Mg3 N2 C33 -5.0(4) 3 . . . ?
Mg2 Mg3 N2 C33 -107.2(3) 3 . . . ?
Mg2 Mg3 N2 C33 38.8(3) . . . . ?
O10 Mg3 N2 C32 -176.7(4) . . . . ?
O8 Mg3 N2 C32 0.4(4) 3_655 . . . ?
O10 Mg3 N2 C32 71.8(10) 3 . . . ?
O4 Mg3 N2 C32 91.0(4) 2_545 . . . ?
O6 Mg3 N2 C32 -101.0(4) . . . . ?
Mg3 Mg3 N2 C32 175.3(3) 3 . . . ?
Mg2 Mg3 N2 C32 73.1(4) 3 . . . ?
Mg2 Mg3 N2 C32 -140.9(4) . . . . ?
Mg1 O1 C1 O2 7.9(6) . . . . ?
Mg1 O1 C1 C2 -172.2(3) . . . . ?
Mg2 O2 C1 O1 4.3(6) . . . . ?
Mg2 O2 C1 C2 -175.6(2) . . . . ?
O1 C1 C2 C3 153.5(4) . . . . ?
O2 C1 C2 C3 -26.6(5) . . . . ?
O1 C1 C2 C7 -28.2(5) . . . . ?
O2 C1 C2 C7 151.7(3) . . . . ?
C7 C2 C3 C4 -0.7(6) . . . . ?
C1 C2 C3 C4 177.7(4) . . . . ?
C2 C3 C4 C5 -2.6(6) . . . . ?
C3 C4 C5 C6 2.1(6) . . . . ?
C3 C4 C5 C12 -172.7(3) . . . . ?
C4 C5 C6 C11 -178.1(3) . . . . ?
C12 C5 C6 C11 -3.4(5) . . . . ?
C4 C5 C6 C7 1.6(5) . . . . ?
C12 C5 C6 C7 176.4(3) . . . . ?
C5 C6 C7 C8 176.5(3) . . . . ?
C11 C6 C7 C8 -3.7(5) . . . . ?
C5 C6 C7 C2 -4.8(5) . . . . ?
C11 C6 C7 C2 175.0(3) . . . . ?
C3 C2 C7 C8 -177.1(4) . . . . ?
C1 C2 C7 C8 4.6(6) . . . . ?
C3 C2 C7 C6 4.3(5) . . . . ?
C1 C2 C7 C6 -174.0(3) . . . . ?
C6 C7 C8 C9 0.7(6) . . . . ?
C2 C7 C8 C9 -177.9(4) . . . . ?
C7 C8 C9 C10 2.2(7) . . . . ?
C8 C9 C10 C11 -2.1(7) . . . . ?
C9 C10 C11 C6 -1.1(6) . . . . ?
C5 C6 C11 C10 -176.3(4) . . . . ?
C7 C6 C11 C10 4.0(6) . . . . ?
Mg1 O3 C12 O4 63.7(4) 2_545 . . . ?
Mg1 O3 C12 C5 -116.0(3) 2_545 . . . ?
Mg3 O4 C12 O3 167.5(3) 2 . . . ?
Mg2 O4 C12 O3 6.2(5) 4_566 . . . ?
Mg3 O4 C12 C5 -12.7(6) 2 . . . ?
Mg2 O4 C12 C5 -174.0(2) 4_566 . . . ?
C4 C5 C12 O3 79.9(4) . . . . ?
C6 C5 C12 O3 -94.9(4) . . . . ?
C4 C5 C12 O4 -99.9(4) . . . . ?
C6 C5 C12 O4 85.4(4) . . . . ?
Mg1 O5 C13 O6 20.2(8) . . . . ?
Mg1 O5 C13 C14 -161.2(4) . . . . ?
Mg2 O6 C13 O5 -9.9(5) . . . . ?
Mg3 O6 C13 O5 -159.5(3) . . . . ?
Mg2 O6 C13 C14 171.6(2) . . . . ?
Mg3 O6 C13 C14 21.9(5) . . . . ?
O5 C13 C14 C15 -118.2(4) . . . . ?
O6 C13 C14 C15 60.4(5) . . . . ?
O5 C13 C14 C19 59.2(5) . . . . ?
O6 C13 C14 C19 -122.1(4) . . . . ?
C19 C14 C15 C16 -4.0(6) . . . . ?
C13 C14 C15 C16 173.5(4) . . . . ?
C14 C15 C16 C17 -0.5(7) . . . . ?
C15 C16 C17 C18 4.6(6) . . . . ?
C15 C16 C17 C24 -173.6(4) . . . . ?
C16 C17 C18 C19 -4.1(5) . . . . ?
C24 C17 C18 C19 174.0(3) . . . . ?
C16 C17 C18 C23 173.1(4) . . . . ?
C24 C17 C18 C23 -8.9(6) . . . . ?
C17 C18 C19 C20 177.5(4) . . . . ?
C23 C18 C19 C20 0.2(6) . . . . ?
C17 C18 C19 C14 -0.3(5) . . . . ?
C23 C18 C19 C14 -177.6(4) . . . . ?
C15 C14 C19 C20 -173.4(4) . . . . ?
C13 C14 C19 C20 9.2(6) . . . . ?
C15 C14 C19 C18 4.3(6) . . . . ?
C13 C14 C19 C18 -173.1(3) . . . . ?
C18 C19 C20 C21 -1.0(7) . . . . ?
C14 C19 C20 C21 176.7(4) . . . . ?
C19 C20 C21 C22 0.6(8) . . . . ?
C20 C21 C22 C23 0.6(9) . . . . ?
C21 C22 C23 C18 -1.4(8) . . . . ?
C17 C18 C23 C22 -176.2(4) . . . . ?
C19 C18 C23 C22 1.0(6) . . . . ?
Mg3 O8 C24 O7 3.0(6) 3_655 . . . ?
Mg3 O8 C24 C17 179.8(2) 3_655 . . . ?
Mg2 O7 C24 O8 -9.9(6) 1_655 . . . ?
Mg2 O7 C24 C17 173.3(2) 1_655 . . . ?
C16 C17 C24 O8 -37.1(5) . . . . ?
C18 C17 C24 O8 144.8(4) . . . . ?
C16 C17 C24 O7 139.9(4) . . . . ?
C18 C17 C24 O7 -38.2(5) . . . . ?
C29 N1 C25 C26 -2.4(11) . . . . ?
N1 C25 C26 C27 -2.3(11) . . . . ?
C25 C26 C27 C28 5.2(9) . . . . ?
C25 C26 C27 C30 -174.2(6) . . . . ?
C26 C27 C28 C29 -3.7(9) . . . . ?
C30 C27 C28 C29 175.7(5) . . . . ?
C25 N1 C29 C28 4.2(11) . . . . ?
C27 C28 C29 N1 -1.1(10) . . . . ?
C26 C27 C30 C31 32.1(8) . . . . ?
C28 C27 C30 C31 -147.3(6) . . . . ?
C26 C27 C30 C34 -148.2(5) . . . . ?
C28 C27 C30 C34 32.4(8) . . . . ?
C34 C30 C31 C32 2.5(8) . . . . ?
C27 C30 C31 C32 -177.8(5) . . . . ?
C33 N2 C32 C31 0.1(8) . . . . ?
Mg3 N2 C32 C31 179.8(4) . . . . ?
C30 C31 C32 N2 -1.4(9) . . . . ?
C32 N2 C33 C34 0.0(7) . . . . ?
Mg3 N2 C33 C34 -179.8(3) . . . . ?
C31 C30 C34 C33 -2.4(7) . . . . ?
C27 C30 C34 C33 177.9(4) . . . . ?
N2 C33 C34 C30 1.3(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O11 H11A O12 0.820(10) 1.97(3) 2.665(9) 142(4) .
O11 H11B O7 0.816(10) 2.36(3) 3.095(4) 151(5) 3_665
O12 H12A N1 0.83 2.07 2.693(10) 131.4 2_655
O12 H12B N1 0.83 2.15 2.897(10) 148.7 4_565

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        26.75
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.369
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.082
_database_code_depnum_ccdc_archive 'CCDC 1025192'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compound-2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H32 Mg3 N2 O12, 2(H   O0.50)'
_chemical_formula_sum            'C38 H34 Mg3 N2 O13'
_chemical_formula_weight         799.60

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   6.75674(18)
_cell_length_b                   16.2310(5)
_cell_length_c                   16.3562(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.495(3)
_cell_angle_gamma                90.00
_cell_volume                     1778.44(8)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2969
_cell_measurement_theta_min      2.5097
_cell_measurement_theta_max      29.1676

_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             832
_exptl_absorpt_coefficient_mu    0.159
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.82652
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            7904
_diffrn_reflns_av_R_equivalents  0.0231
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.51
_diffrn_reflns_theta_max         27.09
_reflns_number_total             3857
_reflns_number_gt                3138
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0450P)²+1.8000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         3857
_refine_ls_number_parameters     273
_refine_ls_number_restraints     10
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0456
_refine_ls_wR_factor_ref         0.1172
_refine_ls_wR_factor_gt          0.1086
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.44386(9) 0.52570(4) 0.41191(4) 0.01450(16) Uani 1 1 d . . .
Mg2 Mg 0.0000 0.5000 0.5000 0.0126(2) Uani 1 2 d S . .
O1 O 0.3355(2) 0.41165(9) 0.37594(9) 0.0235(3) Uani 1 1 d . . .
O2 O 0.0237(2) 0.41292(9) 0.40750(9) 0.0233(3) Uani 1 1 d . . .
O3 O 0.0456(2) 0.10304(9) 0.07986(9) 0.0209(3) Uani 1 1 d . . .
O4 O -0.2003(2) 0.07903(9) 0.15441(9) 0.0241(3) Uani 1 1 d . . .
O5 O 0.69046(19) 0.47426(8) 0.48059(8) 0.0136(3) Uani 1 1 d . . .
H5A H 0.6856 0.4258 0.4664 0.016 Uiso 1 1 d R . .
N1 N 0.5617(3) 0.52710(14) 0.28728(11) 0.0329(5) Uani 1 1 d . . .
C1 C 0.1580(3) 0.38733(12) 0.36852(12) 0.0171(4) Uani 1 1 d . . .
C2 C 0.1032(3) 0.31961(12) 0.30642(12) 0.0185(4) Uani 1 1 d . . .
C3 C 0.0680(4) 0.24208(13) 0.33310(13) 0.0269(5) Uani 1 1 d . . .
H3A H 0.0771 0.2317 0.3894 0.032 Uiso 1 1 calc R . .
C4 C 0.0184(4) 0.17793(13) 0.27709(13) 0.0260(5) Uani 1 1 d . . .
H4A H -0.0075 0.1258 0.2967 0.031 Uiso 1 1 calc R . .
C5 C 0.0073(3) 0.19055(12) 0.19415(12) 0.0181(4) Uani 1 1 d . . .
C6 C 0.0395(3) 0.27082(12) 0.16334(12) 0.0182(4) Uani 1 1 d . . .
C7 C 0.0155(4) 0.28970(14) 0.07798(13) 0.0262(5) Uani 1 1 d . . .
H7A H -0.0169 0.2479 0.0396 0.031 Uiso 1 1 calc R . .
C8 C 0.0390(4) 0.36823(15) 0.05132(14) 0.0324(6) Uani 1 1 d . . .
H8A H 0.0216 0.3794 -0.0049 0.039 Uiso 1 1 calc R . .
C9 C 0.0893(4) 0.43243(14) 0.10779(14) 0.0303(5) Uani 1 1 d . . .
H9A H 0.1060 0.4857 0.0888 0.036 Uiso 1 1 calc R . .
C10 C 0.1136(3) 0.41694(13) 0.19018(14) 0.0250(5) Uani 1 1 d . . .
H10A H 0.1467 0.4599 0.2271 0.030 Uiso 1 1 calc R . .
C11 C 0.0891(3) 0.33625(12) 0.22066(12) 0.0175(4) Uani 1 1 d . . .
C12 C -0.0533(3) 0.11889(12) 0.13830(12) 0.0165(4) Uani 1 1 d . . .
C13 C 0.6218(4) 0.4584(2) 0.25405(16) 0.0477(8) Uani 1 1 d . . .
H13A H 0.6668 0.4154 0.2892 0.057 Uiso 1 1 calc R . .
C14 C 0.6213(5) 0.4470(3) 0.17118(19) 0.0668(11) Uani 1 1 d . . .
H14A H 0.6654 0.3973 0.1517 0.080 Uiso 1 1 calc R . .
C15 C 0.5573(5) 0.5074(3) 0.11753(18) 0.0724(13) Uani 1 1 d D . .
C16 C 0.5051(5) 0.5819(3) 0.15100(18) 0.0663(11) Uani 1 1 d . . .
H16A H 0.4685 0.6267 0.1169 0.080 Uiso 1 1 calc R . .
C17 C 0.5083(4) 0.5887(2) 0.23553(16) 0.0442(7) Uani 1 1 d . . .
H17A H 0.4715 0.6386 0.2571 0.053 Uiso 1 1 calc R . .
C18 C 0.5088(14) 0.5327(6) 0.0246(5) 0.036(3) Uani 0.346(12) 1 d PDU . 1
H18A H 0.4941 0.5869 0.0061 0.044 Uiso 0.346(12) 1 calc PR . 1
C18B C 0.5473(7) 0.4778(4) 0.0297(3) 0.0439(17) Uani 0.654(12) 1 d PDU . 2
H18B H 0.6076 0.4285 0.0179 0.053 Uiso 0.654(12) 1 calc PR . 2
O6 O 0.5732(2) 0.64240(10) 0.42982(11) 0.0292(4) Uani 1 1 d D . .
H6 H 0.6940(16) 0.6397(17) 0.4296(17) 0.035 Uiso 1 1 d D . .
C19 C 0.5125(7) 0.7191(3) 0.4483(4) 0.121(2) Uani 1 1 d . . .
H19A H 0.3778 0.7167 0.4609 0.145 Uiso 1 1 calc R . .
H19B H 0.5185 0.7549 0.4019 0.145 Uiso 1 1 calc R . .
H19C H 0.5983 0.7401 0.4951 0.145 Uiso 1 1 calc R . .
O1W O 0.6392(13) 0.2870(5) 0.4034(7) 0.169(4) Uani 0.50 1 d P . .
H1A H 0.5351 0.3110 0.3865 0.254 Uiso 0.50 1 d PR . .
H1B H 0.7429 0.3120 0.3993 0.254 Uiso 0.50 1 d PR . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O4 2.0418(15) 2 ?
Mg1 O1 2.0486(16) . ?
Mg1 O5 2.0609(14) . ?
Mg1 O5 2.0812(14) 3_666 ?
Mg1 O6 2.0907(17) . ?
Mg1 N1 2.2833(19) . ?
Mg1 Mg1 3.0009(12) 3_666 ?
Mg1 Mg2 3.5174(6) . ?
Mg1 H5A 2.3898 . ?
Mg2 O2 2.0918(14) 3_566 ?
Mg2 O2 2.0918(14) . ?
Mg2 O5 2.1158(13) 3_666 ?
Mg2 O5 2.1158(13) 1_455 ?
Mg2 O3 2.1198(13) 2 ?
Mg2 O3 2.1198(13) 4_566 ?
Mg2 Mg1 3.5174(6) 3_566 ?
O1 C1 1.253(2) . ?
O2 C1 1.247(2) . ?
O3 C12 1.262(2) . ?
O3 Mg2 2.1198(13) 2_545 ?
O4 C12 1.242(2) . ?
O4 Mg1 2.0418(15) 2_545 ?
O5 Mg1 2.0812(14) 3_666 ?
O5 Mg2 2.1158(13) 1_655 ?
O5 H5A 0.8201 . ?
N1 C13 1.327(4) . ?
N1 C17 1.329(4) . ?
C1 C2 1.510(3) . ?
C2 C3 1.363(3) . ?
C2 C11 1.419(3) . ?
C3 C4 1.398(3) . ?
C3 H3A 0.9300 . ?
C4 C5 1.364(3) . ?
C4 H4A 0.9300 . ?
C5 C6 1.424(3) . ?
C5 C12 1.503(3) . ?
C6 C7 1.418(3) . ?
C6 C11 1.427(3) . ?
C7 C8 1.363(3) . ?
C7 H7A 0.9300 . ?
C8 C9 1.404(3) . ?
C8 H8A 0.9300 . ?
C9 C10 1.360(3) . ?
C9 H9A 0.9300 . ?
C10 C11 1.419(3) . ?
C10 H10A 0.9300 . ?
C13 C14 1.367(4) . ?
C13 H13A 0.9300 . ?
C14 C15 1.348(6) . ?
C14 H14A 0.9300 . ?
C15 C16 1.392(6) . ?
C15 C18B 1.508(6) . ?
C15 C18 1.568(9) . ?
C16 C17 1.384(4) . ?
C16 H16A 0.9300 . ?
C17 H17A 0.9300 . ?
C18 C18 1.328(16) 3_665 ?
C18 H18A 0.9300 . ?
C18B C18B 1.308(10) 3_665 ?
C18B H18B 0.9300 . ?
O6 C19 1.358(4) . ?
O6 H6 0.818(10) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
O1W H1A 0.8199 . ?
O1W H1B 0.8200 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Mg1 O1 89.84(7) 2 . ?
O4 Mg1 O5 178.67(7) 2 . ?
O1 Mg1 O5 91.36(6) . . ?
O4 Mg1 O5 92.21(6) 2 3_666 ?
O1 Mg1 O5 93.66(6) . 3_666 ?
O5 Mg1 O5 87.15(6) . 3_666 ?
O4 Mg1 O6 89.07(7) 2 . ?
O1 Mg1 O6 170.47(7) . . ?
O5 Mg1 O6 89.84(6) . . ?
O5 Mg1 O6 95.84(6) 3_666 . ?
O4 Mg1 N1 82.67(7) 2 . ?
O1 Mg1 N1 84.60(7) . . ?
O5 Mg1 N1 98.01(7) . . ?
O5 Mg1 N1 174.58(7) 3_666 . ?
O6 Mg1 N1 85.86(8) . . ?
O4 Mg1 Mg1 135.50(5) 2 3_666 ?
O1 Mg1 Mg1 93.48(5) . 3_666 ?
O5 Mg1 Mg1 43.84(4) . 3_666 ?
O5 Mg1 Mg1 43.31(4) 3_666 3_666 ?
O6 Mg1 Mg1 93.94(6) . 3_666 ?
N1 Mg1 Mg1 141.83(6) . 3_666 ?
O4 Mg1 Mg2 66.21(4) 2 . ?
O1 Mg1 Mg2 73.65(4) . . ?
O5 Mg1 Mg2 113.61(4) . . ?
O5 Mg1 Mg2 33.37(4) 3_666 . ?
O6 Mg1 Mg2 114.41(5) . . ?
N1 Mg1 Mg2 141.46(5) . . ?
Mg1 Mg1 Mg2 72.30(2) 3_666 . ?
O4 Mg1 H5A 161.8 2 . ?
O1 Mg1 H5A 72.2 . . ?
O5 Mg1 H5A 19.5 . . ?
O5 Mg1 H5A 92.2 3_666 . ?
O6 Mg1 H5A 108.0 . . ?
N1 Mg1 H5A 92.2 . . ?
Mg1 Mg1 H5A 51.6 3_666 . ?
Mg2 Mg1 H5A 110.2 . . ?
O2 Mg2 O2 180.0 3_566 . ?
O2 Mg2 O5 85.73(5) 3_566 3_666 ?
O2 Mg2 O5 94.27(5) . 3_666 ?
O2 Mg2 O5 94.27(5) 3_566 1_455 ?
O2 Mg2 O5 85.73(5) . 1_455 ?
O5 Mg2 O5 180.0 3_666 1_455 ?
O2 Mg2 O3 83.91(6) 3_566 2 ?
O2 Mg2 O3 96.09(6) . 2 ?
O5 Mg2 O3 89.88(5) 3_666 2 ?
O5 Mg2 O3 90.12(5) 1_455 2 ?
O2 Mg2 O3 96.09(6) 3_566 4_566 ?
O2 Mg2 O3 83.91(6) . 4_566 ?
O5 Mg2 O3 90.12(5) 3_666 4_566 ?
O5 Mg2 O3 89.88(5) 1_455 4_566 ?
O3 Mg2 O3 180.0 2 4_566 ?
O2 Mg2 Mg1 111.47(4) 3_566 . ?
O2 Mg2 Mg1 68.53(4) . . ?
O5 Mg2 Mg1 32.76(3) 3_666 . ?
O5 Mg2 Mg1 147.24(3) 1_455 . ?
O3 Mg2 Mg1 73.56(4) 2 . ?
O3 Mg2 Mg1 106.44(4) 4_566 . ?
O2 Mg2 Mg1 68.53(4) 3_566 3_566 ?
O2 Mg2 Mg1 111.47(4) . 3_566 ?
O5 Mg2 Mg1 147.24(3) 3_666 3_566 ?
O5 Mg2 Mg1 32.76(3) 1_455 3_566 ?
O3 Mg2 Mg1 106.44(4) 2 3_566 ?
O3 Mg2 Mg1 73.56(4) 4_566 3_566 ?
Mg1 Mg2 Mg1 180.0 . 3_566 ?
C1 O1 Mg1 127.90(13) . . ?
C1 O2 Mg2 136.44(13) . . ?
C12 O3 Mg2 125.37(13) . 2_545 ?
C12 O4 Mg1 136.02(13) . 2_545 ?
Mg1 O5 Mg1 92.85(6) . 3_666 ?
Mg1 O5 Mg2 135.63(7) . 1_655 ?
Mg1 O5 Mg2 113.87(6) 3_666 1_655 ?
Mg1 O5 H5A 103.5 . . ?
Mg1 O5 H5A 103.6 3_666 . ?
Mg2 O5 H5A 103.6 1_655 . ?
C13 N1 C17 116.3(2) . . ?
C13 N1 Mg1 121.21(19) . . ?
C17 N1 Mg1 118.60(18) . . ?
O2 C1 O1 126.64(18) . . ?
O2 C1 C2 117.10(18) . . ?
O1 C1 C2 116.26(17) . . ?
C3 C2 C11 120.00(18) . . ?
C3 C2 C1 119.64(18) . . ?
C11 C2 C1 120.35(18) . . ?
C2 C3 C4 120.98(19) . . ?
C2 C3 H3A 119.5 . . ?
C4 C3 H3A 119.5 . . ?
C5 C4 C3 121.1(2) . . ?
C5 C4 H4A 119.4 . . ?
C3 C4 H4A 119.4 . . ?
C4 C5 C6 119.89(18) . . ?
C4 C5 C12 117.61(18) . . ?
C6 C5 C12 122.36(18) . . ?
C7 C6 C5 122.89(18) . . ?
C7 C6 C11 118.23(19) . . ?
C5 C6 C11 118.81(18) . . ?
C8 C7 C6 120.9(2) . . ?
C8 C7 H7A 119.5 . . ?
C6 C7 H7A 119.5 . . ?
C7 C8 C9 120.8(2) . . ?
C7 C8 H8A 119.6 . . ?
C9 C8 H8A 119.6 . . ?
C10 C9 C8 120.1(2) . . ?
C10 C9 H9A 119.9 . . ?
C8 C9 H9A 119.9 . . ?
C9 C10 C11 121.0(2) . . ?
C9 C10 H10A 119.5 . . ?
C11 C10 H10A 119.5 . . ?
C10 C11 C2 121.80(18) . . ?
C10 C11 C6 118.96(18) . . ?
C2 C11 C6 119.17(18) . . ?
O4 C12 O3 124.84(18) . . ?
O4 C12 C5 115.88(17) . . ?
O3 C12 C5 119.27(17) . . ?
N1 C13 C14 123.9(3) . . ?
N1 C13 H13A 118.0 . . ?
C14 C13 H13A 118.0 . . ?
C15 C14 C13 120.4(4) . . ?
C15 C14 H14A 119.8 . . ?
C13 C14 H14A 119.8 . . ?
C14 C15 C16 116.8(3) . . ?
C14 C15 C18B 111.1(4) . . ?
C16 C15 C18B 132.0(4) . . ?
C14 C15 C18 146.2(5) . . ?
C16 C15 C18 97.0(5) . . ?
C18B C15 C18 35.1(3) . . ?
C17 C16 C15 119.4(3) . . ?
C17 C16 H16A 120.3 . . ?
C15 C16 H16A 120.3 . . ?
N1 C17 C16 122.9(3) . . ?
N1 C17 H17A 118.5 . . ?
C16 C17 H17A 118.5 . . ?
C18 C18 C15 111.5(11) 3_665 . ?
C18 C18 H18A 124.2 3_665 . ?
C15 C18 H18A 124.2 . . ?
C18B C18B C15 119.3(7) 3_665 . ?
C18B C18B H18B 120.4 3_665 . ?
C15 C18B H18B 120.4 . . ?
C19 O6 Mg1 136.8(2) . . ?
C19 O6 H6 112.4(19) . . ?
Mg1 O6 H6 110.5(19) . . ?
O6 C19 H19A 109.5 . . ?
O6 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O6 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
H1A O1W H1B 116.2 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O4 Mg1 Mg2 O2 -97.62(7) 2 . . 3_566 ?
O1 Mg1 Mg2 O2 165.12(7) . . . 3_566 ?
O5 Mg1 Mg2 O2 80.93(6) . . . 3_566 ?
O5 Mg1 Mg2 O2 40.61(8) 3_666 . . 3_566 ?
O6 Mg1 Mg2 O2 -20.31(7) . . . 3_566 ?
N1 Mg1 Mg2 O2 -136.60(11) . . . 3_566 ?
Mg1 Mg1 Mg2 O2 65.92(5) 3_666 . . 3_566 ?
O4 Mg1 Mg2 O2 82.38(7) 2 . . . ?
O1 Mg1 Mg2 O2 -14.88(7) . . . . ?
O5 Mg1 Mg2 O2 -99.07(6) . . . . ?
O5 Mg1 Mg2 O2 -139.39(8) 3_666 . . . ?
O6 Mg1 Mg2 O2 159.69(7) . . . . ?
N1 Mg1 Mg2 O2 43.40(11) . . . . ?
Mg1 Mg1 Mg2 O2 -114.08(5) 3_666 . . . ?
O4 Mg1 Mg2 O5 -138.24(9) 2 . . 3_666 ?
O1 Mg1 Mg2 O5 124.51(8) . . . 3_666 ?
O5 Mg1 Mg2 O5 40.32(10) . . . 3_666 ?
O6 Mg1 Mg2 O5 -60.93(9) . . . 3_666 ?
N1 Mg1 Mg2 O5 -177.21(13) . . . 3_666 ?
Mg1 Mg1 Mg2 O5 25.30(7) 3_666 . . 3_666 ?
O4 Mg1 Mg2 O5 41.76(9) 2 . . 1_455 ?
O1 Mg1 Mg2 O5 -55.49(8) . . . 1_455 ?
O5 Mg1 Mg2 O5 -139.68(10) . . . 1_455 ?
O5 Mg1 Mg2 O5 180.0 3_666 . . 1_455 ?
O6 Mg1 Mg2 O5 119.07(9) . . . 1_455 ?
N1 Mg1 Mg2 O5 2.79(13) . . . 1_455 ?
Mg1 Mg1 Mg2 O5 -154.70(7) 3_666 . . 1_455 ?
O4 Mg1 Mg2 O3 -21.21(7) 2 . . 2 ?
O1 Mg1 Mg2 O3 -118.46(6) . . . 2 ?
O5 Mg1 Mg2 O3 157.35(6) . . . 2 ?
O5 Mg1 Mg2 O3 117.03(8) 3_666 . . 2 ?
O6 Mg1 Mg2 O3 56.10(7) . . . 2 ?
N1 Mg1 Mg2 O3 -60.18(11) . . . 2 ?
Mg1 Mg1 Mg2 O3 142.33(5) 3_666 . . 2 ?
O4 Mg1 Mg2 O3 158.79(7) 2 . . 4_566 ?
O1 Mg1 Mg2 O3 61.54(6) . . . 4_566 ?
O5 Mg1 Mg2 O3 -22.65(6) . . . 4_566 ?
O5 Mg1 Mg2 O3 -62.97(8) 3_666 . . 4_566 ?
O6 Mg1 Mg2 O3 -123.90(7) . . . 4_566 ?
N1 Mg1 Mg2 O3 119.82(11) . . . 4_566 ?
Mg1 Mg1 Mg2 O3 -37.67(5) 3_666 . . 4_566 ?
O4 Mg1 Mg2 Mg1 113(100) 2 . . 3_566 ?
O1 Mg1 Mg2 Mg1 16(100) . . . 3_566 ?
O5 Mg1 Mg2 Mg1 -68(100) . . . 3_566 ?
O5 Mg1 Mg2 Mg1 -109(100) 3_666 . . 3_566 ?
O6 Mg1 Mg2 Mg1 -170(100) . . . 3_566 ?
N1 Mg1 Mg2 Mg1 74(100) . . . 3_566 ?
Mg1 Mg1 Mg2 Mg1 -83(100) 3_666 . . 3_566 ?
O4 Mg1 O1 C1 -39.25(17) 2 . . . ?
O5 Mg1 O1 C1 140.18(17) . . . . ?
O5 Mg1 O1 C1 52.95(17) 3_666 . . . ?
O6 Mg1 O1 C1 -122.7(4) . . . . ?
N1 Mg1 O1 C1 -121.91(18) . . . . ?
Mg1 Mg1 O1 C1 96.34(17) 3_666 . . . ?
Mg2 Mg1 O1 C1 25.93(16) . . . . ?
O2 Mg2 O2 C1 110(100) 3_566 . . . ?
O5 Mg2 O2 C1 -6.4(2) 3_666 . . . ?
O5 Mg2 O2 C1 173.6(2) 1_455 . . . ?
O3 Mg2 O2 C1 84.0(2) 2 . . . ?
O3 Mg2 O2 C1 -96.0(2) 4_566 . . . ?
Mg1 Mg2 O2 C1 14.30(19) . . . . ?
Mg1 Mg2 O2 C1 -165.70(19) 3_566 . . . ?
O4 Mg1 O5 Mg1 61(3) 2 . . 3_666 ?
O1 Mg1 O5 Mg1 -93.60(6) . . . 3_666 ?
O5 Mg1 O5 Mg1 0.0 3_666 . . 3_666 ?
O6 Mg1 O5 Mg1 95.86(6) . . . 3_666 ?
N1 Mg1 O5 Mg1 -178.34(8) . . . 3_666 ?
Mg2 Mg1 O5 Mg1 -20.88(5) . . . 3_666 ?
O4 Mg1 O5 Mg2 -68(3) 2 . . 1_655 ?
O1 Mg1 O5 Mg2 137.32(9) . . . 1_655 ?
O5 Mg1 O5 Mg2 -129.07(11) 3_666 . . 1_655 ?
O6 Mg1 O5 Mg2 -33.22(10) . . . 1_655 ?
N1 Mg1 O5 Mg2 52.58(11) . . . 1_655 ?
Mg1 Mg1 O5 Mg2 -129.07(11) 3_666 . . 1_655 ?
Mg2 Mg1 O5 Mg2 -149.95(7) . . . 1_655 ?
O4 Mg1 N1 C13 -123.89(19) 2 . . . ?
O1 Mg1 N1 C13 -33.35(19) . . . . ?
O5 Mg1 N1 C13 57.27(19) . . . . ?
O5 Mg1 N1 C13 -104.9(8) 3_666 . . . ?
O6 Mg1 N1 C13 146.52(19) . . . . ?
Mg1 Mg1 N1 C13 55.4(2) 3_666 . . . ?
Mg2 Mg1 N1 C13 -88.4(2) . . . . ?
O4 Mg1 N1 C17 33.15(19) 2 . . . ?
O1 Mg1 N1 C17 123.7(2) . . . . ?
O5 Mg1 N1 C17 -145.70(19) . . . . ?
O5 Mg1 N1 C17 52.1(9) 3_666 . . . ?
O6 Mg1 N1 C17 -56.44(19) . . . . ?
Mg1 Mg1 N1 C17 -147.55(17) 3_666 . . . ?
Mg2 Mg1 N1 C17 68.6(2) . . . . ?
Mg2 O2 C1 O1 -0.9(3) . . . . ?
Mg2 O2 C1 C2 178.57(14) . . . . ?
Mg1 O1 C1 O2 -28.3(3) . . . . ?
Mg1 O1 C1 C2 152.30(14) . . . . ?
O2 C1 C2 C3 -71.1(3) . . . . ?
O1 C1 C2 C3 108.4(2) . . . . ?
O2 C1 C2 C11 109.2(2) . . . . ?
O1 C1 C2 C11 -71.3(3) . . . . ?
C11 C2 C3 C4 0.2(3) . . . . ?
C1 C2 C3 C4 -179.5(2) . . . . ?
C2 C3 C4 C5 1.2(4) . . . . ?
C3 C4 C5 C6 -2.3(3) . . . . ?
C3 C4 C5 C12 -178.1(2) . . . . ?
C4 C5 C6 C7 -175.0(2) . . . . ?
C12 C5 C6 C7 0.6(3) . . . . ?
C4 C5 C6 C11 1.9(3) . . . . ?
C12 C5 C6 C11 177.52(18) . . . . ?
C5 C6 C7 C8 177.0(2) . . . . ?
C11 C6 C7 C8 0.0(3) . . . . ?
C6 C7 C8 C9 0.5(4) . . . . ?
C7 C8 C9 C10 -0.5(4) . . . . ?
C8 C9 C10 C11 0.1(4) . . . . ?
C9 C10 C11 C2 -176.5(2) . . . . ?
C9 C10 C11 C6 0.4(3) . . . . ?
C3 C2 C11 C10 176.4(2) . . . . ?
C1 C2 C11 C10 -3.9(3) . . . . ?
C3 C2 C11 C6 -0.5(3) . . . . ?
C1 C2 C11 C6 179.18(18) . . . . ?
C7 C6 C11 C10 -0.5(3) . . . . ?
C5 C6 C11 C10 -177.55(19) . . . . ?
C7 C6 C11 C2 176.59(19) . . . . ?
C5 C6 C11 C2 -0.5(3) . . . . ?
Mg1 O4 C12 O3 -41.0(3) 2_545 . . . ?
Mg1 O4 C12 C5 139.35(17) 2_545 . . . ?
Mg2 O3 C12 O4 -4.7(3) 2_545 . . . ?
Mg2 O3 C12 C5 174.97(13) 2_545 . . . ?
C4 C5 C12 O4 46.4(3) . . . . ?
C6 C5 C12 O4 -129.3(2) . . . . ?
C4 C5 C12 O3 -133.3(2) . . . . ?
C6 C5 C12 O3 51.0(3) . . . . ?
C17 N1 C13 C14 -3.4(4) . . . . ?
Mg1 N1 C13 C14 154.1(2) . . . . ?
N1 C13 C14 C15 0.0(5) . . . . ?
C13 C14 C15 C16 3.9(5) . . . . ?
C13 C14 C15 C18B -173.3(3) . . . . ?
C13 C14 C15 C18 -175.0(6) . . . . ?
C14 C15 C16 C17 -4.2(4) . . . . ?
C18B C15 C16 C17 172.3(4) . . . . ?
C18 C15 C16 C17 175.1(4) . . . . ?
C13 N1 C17 C16 3.0(4) . . . . ?
Mg1 N1 C17 C16 -155.2(2) . . . . ?
C15 C16 C17 N1 0.8(4) . . . . ?
C14 C15 C18 C18 16.3(15) . . . 3_665 ?
C16 C15 C18 C18 -162.7(9) . . . 3_665 ?
C18B C15 C18 C18 13.6(6) . . . 3_665 ?
C14 C15 C18B C18B 166.8(6) . . . 3_665 ?
C16 C15 C18B C18B -9.8(9) . . . 3_665 ?
C18 C15 C18B C18B -14.8(6) . . . 3_665 ?
O4 Mg1 O6 C19 42.4(5) 2 . . . ?
O1 Mg1 O6 C19 125.9(6) . . . . ?
O5 Mg1 O6 C19 -136.8(5) . . . . ?
O5 Mg1 O6 C19 -49.7(5) 3_666 . . . ?
N1 Mg1 O6 C19 125.2(5) . . . . ?
Mg1 Mg1 O6 C19 -93.1(5) 3_666 . . . ?
Mg2 Mg1 O6 C19 -20.8(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O5 H5A O1W 0.82 2.48 3.293(9) 171.1 .
O6 H6 O3 0.818(10) 1.883(12) 2.678(2) 164(3) 2_655
O1W H1A O1 0.82 2.11 2.875(8) 155.0 .
O1W H1B O2 0.82 2.50 3.300(9) 166.4 1_655

_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_theta_full        27.09
_diffrn_measured_fraction_theta_full 0.983
_refine_diff_density_max         0.347
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.066
_database_code_depnum_ccdc_archive 'CCDC 1025193'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_compound-3

_audit_creation_method           SHELXL-97
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C37 H30 Mg3 N2 O11'
_chemical_formula_sum            'C37 H30 Mg3 N2 O11'
_chemical_formula_weight         751.56

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_hall  '-P 2ybc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.5400(3)
_cell_length_b                   12.0576(4)
_cell_length_c                   22.8377(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.783(2)
_cell_angle_gamma                90.00
_cell_volume                     3174.00(15)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8293
_cell_measurement_theta_min      2.4396
_cell_measurement_theta_max      28.7722

_exptl_crystal_description       colorless
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.24
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1560
_exptl_absorpt_coefficient_mu    0.168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.88936
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66 (release 28-04-2010 CrysAlis171 .NET)
(compiled Apr 28 2010,14:27:37)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.2083
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            13818
_diffrn_reflns_av_R_equivalents  0.0202
_diffrn_reflns_av_sigmaI/netI    0.0349
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.63
_diffrn_reflns_theta_max         26.50
_reflns_number_total             6548
_reflns_number_gt                5073
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.66
;
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND. Version 3.0. Crystal Impact'
_computing_publication_material  'Windows Word 2003'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0300P)²+1.1000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6548
_refine_ls_number_parameters     478
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0322
_refine_ls_wR_factor_ref         0.0739
_refine_ls_wR_factor_gt          0.0715
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.11626(4) 0.47699(4) 0.03106(2) 0.01412(12) Uani 1 1 d . . .
Mg2 Mg -0.02915(4) 0.23206(4) 0.02155(2) 0.01351(12) Uani 1 1 d . . .
Mg3 Mg 0.10864(4) -0.00928(4) 0.04320(2) 0.01426(12) Uani 1 1 d . . .
O1 O 0.05132(10) 0.45849(10) 0.11324(4) 0.0245(3) Uani 1 1 d . . .
O2 O -0.02233(10) 0.28748(10) 0.10826(4) 0.0239(3) Uani 1 1 d . . .
O3 O 0.09253(12) 0.21319(12) 0.39740(5) 0.0387(4) Uani 1 1 d . . .
O4 O -0.03560(9) 0.33591(9) 0.42756(4) 0.0169(2) Uani 1 1 d . . .
O5 O 0.21158(10) 0.33740(10) 0.04465(5) 0.0280(3) Uani 1 1 d . . .
O6 O 0.15002(9) 0.16721(9) 0.02418(4) 0.0175(2) Uani 1 1 d . . .
O7 O 0.78891(9) 0.23814(9) 0.02317(5) 0.0192(2) Uani 1 1 d . . .
O8 O 0.74065(9) 0.08136(10) -0.02399(5) 0.0207(3) Uani 1 1 d . . .
O9 O -0.01425(8) 0.38705(9) -0.01261(4) 0.0130(2) Uani 1 1 d . . .
H9 H 0.0137 0.3691 -0.0450 0.019 Uiso 1 1 d R . .
O10 O -0.04706(8) 0.06478(9) 0.04005(4) 0.0129(2) Uani 1 1 d . . .
H10 H -0.0931 0.0539 0.0674 0.019 Uiso 1 1 d R . .
O11 O 0.19931(10) 0.50809(12) -0.05058(5) 0.0354(3) Uani 1 1 d . . .
H11C H 0.1637 0.4780 -0.0799 0.053 Uiso 1 1 d R . .
H11D H 0.2090 0.5775 -0.0546 0.053 Uiso 1 1 d R . .
N1 N 0.27266(12) 0.56541(12) 0.06839(6) 0.0216(3) Uani 1 1 d . . .
N2 N 0.82224(12) 0.52930(12) 0.36839(5) 0.0215(3) Uani 1 1 d . . .
C1 C 0.01625(13) 0.37063(14) 0.13614(6) 0.0178(3) Uani 1 1 d . . .
C2 C 0.01745(14) 0.36346(14) 0.20262(6) 0.0182(3) Uani 1 1 d . . .
C3 C -0.06798(14) 0.30264(15) 0.22681(7) 0.0233(4) Uani 1 1 d . . .
H3A H -0.1255 0.2708 0.2023 0.028 Uiso 1 1 calc R . .
C4 C -0.07157(15) 0.28673(16) 0.28764(7) 0.0254(4) Uani 1 1 d . . .
H4A H -0.1325 0.2470 0.3026 0.030 Uiso 1 1 calc R . .
C5 C 0.01350(14) 0.32890(14) 0.32509(6) 0.0193(3) Uani 1 1 d . . .
C6 C 0.10285(14) 0.39483(14) 0.30236(6) 0.0179(3) Uani 1 1 d . . .
C7 C 0.10477(13) 0.41470(14) 0.24058(6) 0.0170(3) Uani 1 1 d . . .
C8 C 0.19637(15) 0.48060(16) 0.22057(7) 0.0267(4) Uani 1 1 d . . .
H8A H 0.2009 0.4932 0.1806 0.032 Uiso 1 1 calc R . .
C9 C 0.27817(16) 0.52615(17) 0.25847(8) 0.0329(4) Uani 1 1 d . . .
H9A H 0.3359 0.5710 0.2441 0.039 Uiso 1 1 calc R . .
C10 C 0.27608(15) 0.50605(16) 0.31889(8) 0.0301(4) Uani 1 1 d . . .
H10A H 0.3324 0.5370 0.3444 0.036 Uiso 1 1 calc R . .
C11 C 0.19156(14) 0.44131(15) 0.33996(7) 0.0230(4) Uani 1 1 d . . .
H11A H 0.1917 0.4270 0.3800 0.028 Uiso 1 1 calc R . .
C12 C 0.02441(14) 0.29088(14) 0.38847(6) 0.0189(3) Uani 1 1 d . . .
C13 C 0.22923(13) 0.23700(14) 0.03664(6) 0.0164(3) Uani 1 1 d . . .
C14 C 0.35457(13) 0.20239(13) 0.03911(6) 0.0162(3) Uani 1 1 d . . .
C15 C 0.39203(13) 0.14000(14) -0.00598(7) 0.0191(3) Uani 1 1 d . . .
H15A H 0.3383 0.1063 -0.0319 0.023 Uiso 1 1 calc R . .
C16 C 0.51121(13) 0.12626(14) -0.01349(6) 0.0189(3) Uani 1 1 d . . .
H16A H 0.5350 0.0840 -0.0448 0.023 Uiso 1 1 calc R . .
C17 C 0.59315(12) 0.17319(13) 0.02385(6) 0.0157(3) Uani 1 1 d . . .
C18 C 0.55773(13) 0.22984(13) 0.07507(6) 0.0160(3) Uani 1 1 d . . .
C19 C 0.43662(13) 0.24475(14) 0.08256(6) 0.0170(3) Uani 1 1 d . . .
C20 C 0.40163(14) 0.29808(16) 0.13397(7) 0.0255(4) Uani 1 1 d . . .
H20A H 0.3231 0.3096 0.1391 0.031 Uiso 1 1 calc R . .
C21 C 0.48093(15) 0.33283(17) 0.17605(7) 0.0298(4) Uani 1 1 d . . .
H21A H 0.4562 0.3681 0.2094 0.036 Uiso 1 1 calc R . .
C22 C 0.59963(15) 0.31587(17) 0.16940(7) 0.0288(4) Uani 1 1 d . . .
H22A H 0.6531 0.3383 0.1988 0.035 Uiso 1 1 calc R . .
C23 C 0.63712(14) 0.26686(15) 0.12027(7) 0.0218(4) Uani 1 1 d . . .
H23A H 0.7163 0.2574 0.1162 0.026 Uiso 1 1 calc R . .
C24 C 0.71807(13) 0.16420(14) 0.00709(6) 0.0158(3) Uani 1 1 d . . .
C25 C 0.26351(16) 0.65269(16) 0.10322(7) 0.0282(4) Uani 1 1 d . . .
H25A H 0.1895 0.6758 0.1121 0.034 Uiso 1 1 calc R . .
C26 C 0.35701(17) 0.71139(16) 0.12708(8) 0.0330(4) Uani 1 1 d . . .
H26A H 0.3452 0.7708 0.1521 0.040 Uiso 1 1 calc R . .
C27 C 0.46841(16) 0.68153(17) 0.11371(7) 0.0318(4) Uani 1 1 d . . .
C28 C 0.47926(16) 0.59039(18) 0.07779(8) 0.0343(5) Uani 1 1 d . . .
H28A H 0.5523 0.5665 0.0677 0.041 Uiso 1 1 calc R . .
C29 C 0.38107(15) 0.53493(17) 0.05698(8) 0.0289(4) Uani 1 1 d . . .
H29A H 0.3906 0.4727 0.0337 0.035 Uiso 1 1 calc R . .
C30 C 0.57216(18) 0.74716(19) 0.13702(9) 0.0445(6) Uani 1 1 d . . .
H30A H 0.5504 0.8246 0.1398 0.053 Uiso 1 1 calc R . .
H30B H 0.6332 0.7418 0.1094 0.053 Uiso 1 1 calc R . .
C31 C 0.61906(18) 0.70771(18) 0.19671(8) 0.0381(5) Uani 1 1 d . . .
H31A H 0.6715 0.7634 0.2135 0.046 Uiso 1 1 calc R . .
H31B H 0.5551 0.7000 0.2225 0.046 Uiso 1 1 calc R . .
C32 C 0.6827(2) 0.59804(19) 0.19407(8) 0.0421(5) Uani 1 1 d . . .
H32A H 0.6296 0.5404 0.1801 0.050 Uiso 1 1 calc R . .
H32B H 0.7446 0.6036 0.1669 0.050 Uiso 1 1 calc R . .
C33 C 0.73274(17) 0.56845(16) 0.25413(7) 0.0309(4) Uani 1 1 d . . .
C34 C 0.84566(17) 0.59538(17) 0.27111(7) 0.0319(4) Uani 1 1 d . . .
H34A H 0.8942 0.6270 0.2444 0.038 Uiso 1 1 calc R . .
C35 C 0.88601(15) 0.57532(16) 0.32769(7) 0.0277(4) Uani 1 1 d . . .
H35A H 0.9621 0.5949 0.3382 0.033 Uiso 1 1 calc R . .
C36 C 0.71251(15) 0.50360(17) 0.35183(7) 0.0305(4) Uani 1 1 d . . .
H36A H 0.6657 0.4719 0.3793 0.037 Uiso 1 1 calc R . .
C37 C 0.66567(17) 0.52185(18) 0.29601(8) 0.0370(5) Uani 1 1 d . . .
H37A H 0.5889 0.5028 0.2866 0.044 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O5 2.0264(13) . ?
Mg1 O9 2.0500(11) 3_565 ?
Mg1 O1 2.0665(11) . ?
Mg1 O9 2.0719(11) . ?
Mg1 O11 2.1700(12) . ?
Mg1 N1 2.2298(14) . ?
Mg1 Mg1 3.0249(10) 3_565 ?
Mg1 Mg2 3.3984(7) . ?
Mg2 O9 2.0356(11) . ?
Mg2 O10 2.0732(12) . ?
Mg2 O2 2.0878(11) . ?
Mg2 O7 2.1030(11) 1_455 ?
Mg2 O6 2.2086(11) . ?
Mg2 O4 2.2955(11) 4_565 ?
Mg2 Mg3 3.1800(7) 3 ?
Mg2 Mg3 3.3413(7) . ?
Mg2 H9 2.3152 . ?
Mg3 O10 2.0046(11) . ?
Mg3 O8 2.0116(11) 3_655 ?
Mg3 O10 2.1063(11) 3 ?
Mg3 O4 2.1669(12) 2_545 ?
Mg3 N2 2.1846(13) 2_645 ?
Mg3 O6 2.2282(13) . ?
Mg3 Mg3 3.1226(9) 3 ?
Mg3 Mg2 3.1800(7) 3 ?
O1 C1 1.257(2) . ?
O2 C1 1.2576(19) . ?
O3 C12 1.233(2) . ?
O4 C12 1.2773(18) . ?
O4 Mg3 2.1669(12) 2 ?
O4 Mg2 2.2955(11) 4_566 ?
O5 C13 1.243(2) . ?
O6 C13 1.2647(18) . ?
O7 C24 1.2526(19) . ?
O7 Mg2 2.1030(11) 1_655 ?
O8 C24 1.2600(19) . ?
O8 Mg3 2.0116(11) 3_655 ?
O9 Mg1 2.0500(11) 3_565 ?
O9 H9 0.8501 . ?
O10 Mg3 2.1063(11) 3 ?
O10 H10 0.8500 . ?
O11 H11C 0.8502 . ?
O11 H11D 0.8501 . ?
N1 C25 1.326(2) . ?
N1 C29 1.341(2) . ?
N2 C35 1.334(2) . ?
N2 C36 1.340(2) . ?
N2 Mg3 2.1846(13) 2_655 ?
C1 C2 1.520(2) . ?
C2 C3 1.367(2) . ?
C2 C7 1.437(2) . ?
C3 C4 1.405(2) . ?
C3 H3A 0.9300 . ?
C4 C5 1.368(2) . ?
C4 H4A 0.9300 . ?
C5 C6 1.420(2) . ?
C5 C12 1.518(2) . ?
C6 C11 1.419(2) . ?
C6 C7 1.432(2) . ?
C7 C8 1.416(2) . ?
C8 C9 1.365(2) . ?
C8 H8A 0.9300 . ?
C9 C10 1.402(2) . ?
C9 H9A 0.9300 . ?
C10 C11 1.356(2) . ?
C10 H10A 0.9300 . ?
C11 H11A 0.9300 . ?
C13 C14 1.504(2) . ?
C14 C15 1.363(2) . ?
C14 C19 1.432(2) . ?
C15 C16 1.404(2) . ?
C15 H15A 0.9300 . ?
C16 C17 1.365(2) . ?
C16 H16A 0.9300 . ?
C17 C18 1.431(2) . ?
C17 C24 1.513(2) . ?
C18 C23 1.419(2) . ?
C18 C19 1.428(2) . ?
C19 C20 1.415(2) . ?
C20 C21 1.360(2) . ?
C20 H20A 0.9300 . ?
C21 C22 1.401(2) . ?
C21 H21A 0.9300 . ?
C22 C23 1.357(2) . ?
C22 H22A 0.9300 . ?
C23 H23A 0.9300 . ?
C25 C26 1.380(3) . ?
C25 H25A 0.9300 . ?
C26 C27 1.383(3) . ?
C26 H26A 0.9300 . ?
C27 C28 1.381(3) . ?
C27 C30 1.510(3) . ?
C28 C29 1.380(3) . ?
C28 H28A 0.9300 . ?
C29 H29A 0.9300 . ?
C30 C31 1.519(2) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C31 C32 1.515(3) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 C33 1.505(2) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C33 C37 1.379(3) . ?
C33 C34 1.380(3) . ?
C34 C35 1.373(2) . ?
C34 H34A 0.9300 . ?
C35 H35A 0.9300 . ?
C36 C37 1.378(2) . ?
C36 H36A 0.9300 . ?
C37 H37A 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 Mg1 O9 176.15(5) . 3_565 ?
O5 Mg1 O1 89.38(5) . . ?
O9 Mg1 O1 92.47(5) 3_565 . ?
O5 Mg1 O9 90.89(5) . . ?
O9 Mg1 O9 85.58(5) 3_565 . ?
O1 Mg1 O9 95.36(5) . . ?
O5 Mg1 O11 90.92(5) . . ?
O9 Mg1 O11 87.61(5) 3_565 . ?
O1 Mg1 O11 173.59(6) . . ?
O9 Mg1 O11 91.03(5) . . ?
O5 Mg1 N1 85.14(5) . . ?
O9 Mg1 N1 98.18(5) 3_565 . ?
O1 Mg1 N1 91.54(5) . . ?
O9 Mg1 N1 172.00(5) . . ?
O11 Mg1 N1 82.11(5) . . ?
O5 Mg1 Mg1 133.38(5) . 3_565 ?
O9 Mg1 Mg1 43.07(3) 3_565 3_565 ?
O1 Mg1 Mg1 95.35(4) . 3_565 ?
O9 Mg1 Mg1 42.51(3) . 3_565 ?
O11 Mg1 Mg1 89.09(4) . 3_565 ?
N1 Mg1 Mg1 140.78(5) . 3_565 ?
O5 Mg1 Mg2 63.30(4) . . ?
O9 Mg1 Mg2 113.89(3) 3_565 . ?
O1 Mg1 Mg2 76.38(4) . . ?
O9 Mg1 Mg2 33.83(3) . . ?
O11 Mg1 Mg2 109.43(4) . . ?
N1 Mg1 Mg2 145.89(4) . . ?
Mg1 Mg1 Mg2 72.87(2) 3_565 . ?
O9 Mg2 O10 169.24(4) . . ?
O9 Mg2 O2 93.99(5) . . ?
O10 Mg2 O2 96.76(5) . . ?
O9 Mg2 O7 94.46(5) . 1_455 ?
O10 Mg2 O7 85.46(5) . 1_455 ?
O2 Mg2 O7 87.93(5) . 1_455 ?
O9 Mg2 O6 103.83(4) . . ?
O10 Mg2 O6 75.67(4) . . ?
O2 Mg2 O6 95.47(5) . . ?
O7 Mg2 O6 161.08(5) 1_455 . ?
O9 Mg2 O4 88.22(4) . 4_565 ?
O10 Mg2 O4 81.04(4) . 4_565 ?
O2 Mg2 O4 177.73(5) . 4_565 ?
O7 Mg2 O4 92.40(4) 1_455 4_565 ?
O6 Mg2 O4 83.50(4) . 4_565 ?
O9 Mg2 Mg3 128.69(3) . 3 ?
O10 Mg2 Mg3 40.85(3) . 3 ?
O2 Mg2 Mg3 135.09(4) . 3 ?
O7 Mg2 Mg3 76.82(3) 1_455 3 ?
O6 Mg2 Mg3 87.83(3) . 3 ?
O4 Mg2 Mg3 42.95(3) 4_565 3 ?
O9 Mg2 Mg3 143.89(4) . . ?
O10 Mg2 Mg3 34.31(3) . . ?
O2 Mg2 Mg3 98.20(4) . . ?
O7 Mg2 Mg3 119.74(4) 1_455 . ?
O6 Mg2 Mg3 41.36(3) . . ?
O4 Mg2 Mg3 79.69(3) 4_565 . ?
Mg3 Mg2 Mg3 57.155(17) 3 . ?
O9 Mg2 Mg1 34.52(3) . . ?
O10 Mg2 Mg1 152.41(3) . . ?
O2 Mg2 Mg1 70.46(4) . . ?
O7 Mg2 Mg1 117.31(4) 1_455 . ?
O6 Mg2 Mg1 81.21(3) . . ?
O4 Mg2 Mg1 111.32(3) 4_565 . ?
Mg3 Mg2 Mg1 153.40(2) 3 . ?
Mg3 Mg2 Mg1 121.160(18) . . ?
O9 Mg2 H9 21.3 . . ?
O10 Mg2 H9 148.7 . . ?
O2 Mg2 H9 113.3 . . ?
O7 Mg2 H9 103.4 1_455 . ?
O6 Mg2 H9 92.4 . . ?
O4 Mg2 H9 68.8 4_565 . ?
Mg3 Mg2 H9 111.3 3 . ?
Mg3 Mg2 H9 127.1 . . ?
Mg1 Mg2 H9 45.7 . . ?
O10 Mg3 O8 165.36(5) . 3_655 ?
O10 Mg3 O10 81.17(4) . 3 ?
O8 Mg3 O10 85.60(4) 3_655 3 ?
O10 Mg3 O4 91.91(4) . 2_545 ?
O8 Mg3 O4 92.77(5) 3_655 2_545 ?
O10 Mg3 O4 83.41(4) 3 2_545 ?
O10 Mg3 N2 102.99(5) . 2_645 ?
O8 Mg3 N2 90.73(5) 3_655 2_645 ?
O10 Mg3 N2 173.68(6) 3 2_645 ?
O4 Mg3 N2 91.64(5) 2_545 2_645 ?
O10 Mg3 O6 76.58(4) . . ?
O8 Mg3 O6 100.04(5) 3_655 . ?
O10 Mg3 O6 101.16(4) 3 . ?
O4 Mg3 O6 166.66(4) 2_545 . ?
N2 Mg3 O6 84.53(5) 2_645 . ?
O10 Mg3 Mg3 41.80(3) . 3 ?
O8 Mg3 Mg3 124.70(4) 3_655 3 ?
O10 Mg3 Mg3 39.37(3) 3 3 ?
O4 Mg3 Mg3 86.79(3) 2_545 3 ?
N2 Mg3 Mg3 144.56(5) 2_645 3 ?
O6 Mg3 Mg3 88.94(3) . 3 ?
O10 Mg3 Mg2 96.99(3) . 3 ?
O8 Mg3 Mg2 76.50(4) 3_655 3 ?
O10 Mg3 Mg2 40.07(3) 3 3 ?
O4 Mg3 Mg2 46.20(3) 2_545 3 ?
N2 Mg3 Mg2 133.93(4) 2_645 3 ?
O6 Mg3 Mg2 140.87(3) . 3 ?
Mg3 Mg3 Mg2 64.022(19) 3 3 ?
O10 Mg3 Mg2 35.66(3) . . ?
O8 Mg3 Mg2 138.96(4) 3_655 . ?
O10 Mg3 Mg2 90.33(3) 3 . ?
O4 Mg3 Mg2 127.33(3) 2_545 . ?
N2 Mg3 Mg2 95.80(4) 2_645 . ?
O6 Mg3 Mg2 40.92(3) . . ?
Mg3 Mg3 Mg2 58.823(18) 3 . ?
Mg2 Mg3 Mg2 122.845(17) 3 . ?
C1 O1 Mg1 127.38(10) . . ?
C1 O2 Mg2 137.02(10) . . ?
C12 O4 Mg3 144.47(10) . 2 ?
C12 O4 Mg2 120.52(10) . 4_566 ?
Mg3 O4 Mg2 90.85(4) 2 4_566 ?
C13 O5 Mg1 151.43(11) . . ?
C13 O6 Mg2 115.84(10) . . ?
C13 O6 Mg3 138.68(10) . . ?
Mg2 O6 Mg3 97.71(4) . . ?
C24 O7 Mg2 127.44(10) . 1_655 ?
C24 O8 Mg3 132.07(10) . 3_655 ?
Mg2 O9 Mg1 138.99(5) . 3_565 ?
Mg2 O9 Mg1 111.66(5) . . ?
Mg1 O9 Mg1 94.42(5) 3_565 . ?
Mg2 O9 H9 98.2 . . ?
Mg1 O9 H9 105.2 3_565 . ?
Mg1 O9 H9 104.8 . . ?
Mg3 O10 Mg2 110.03(5) . . ?
Mg3 O10 Mg3 98.83(4) . 3 ?
Mg2 O10 Mg3 99.08(4) . 3 ?
Mg3 O10 H10 119.8 . . ?
Mg2 O10 H10 111.8 . . ?
Mg3 O10 H10 114.8 3 . ?
Mg1 O11 H11C 112.7 . . ?
Mg1 O11 H11D 109.3 . . ?
H11C O11 H11D 113.3 . . ?
C25 N1 C29 115.85(15) . . ?
C25 N1 Mg1 121.47(12) . . ?
C29 N1 Mg1 122.68(12) . . ?
C35 N2 C36 116.42(14) . . ?
C35 N2 Mg3 122.92(11) . 2_655 ?
C36 N2 Mg3 120.62(11) . 2_655 ?
O1 C1 O2 125.06(13) . . ?
O1 C1 C2 118.43(14) . . ?
O2 C1 C2 116.50(14) . . ?
C3 C2 C7 119.05(13) . . ?
C3 C2 C1 117.55(14) . . ?
C7 C2 C1 123.38(14) . . ?
C2 C3 C4 121.97(15) . . ?
C2 C3 H3A 119.0 . . ?
C4 C3 H3A 119.0 . . ?
C5 C4 C3 120.83(15) . . ?
C5 C4 H4A 119.6 . . ?
C3 C4 H4A 119.6 . . ?
C4 C5 C6 119.42(14) . . ?
C4 C5 C12 120.51(15) . . ?
C6 C5 C12 119.31(14) . . ?
C11 C6 C5 121.01(13) . . ?
C11 C6 C7 118.99(14) . . ?
C5 C6 C7 120.00(14) . . ?
C8 C7 C6 117.35(14) . . ?
C8 C7 C2 124.02(13) . . ?
C6 C7 C2 118.58(14) . . ?
C9 C8 C7 121.69(15) . . ?
C9 C8 H8A 119.2 . . ?
C7 C8 H8A 119.2 . . ?
C8 C9 C10 120.68(17) . . ?
C8 C9 H9A 119.7 . . ?
C10 C9 H9A 119.7 . . ?
C11 C10 C9 119.72(16) . . ?
C11 C10 H10A 120.1 . . ?
C9 C10 H10A 120.1 . . ?
C10 C11 C6 121.54(15) . . ?
C10 C11 H11A 119.2 . . ?
C6 C11 H11A 119.2 . . ?
O3 C12 O4 124.75(14) . . ?
O3 C12 C5 114.20(13) . . ?
O4 C12 C5 121.03(14) . . ?
O5 C13 O6 124.03(14) . . ?
O5 C13 C14 115.41(14) . . ?
O6 C13 C14 120.47(14) . . ?
C15 C14 C19 119.82(14) . . ?
C15 C14 C13 117.69(14) . . ?
C19 C14 C13 121.97(14) . . ?
C14 C15 C16 120.40(15) . . ?
C14 C15 H15A 119.8 . . ?
C16 C15 H15A 119.8 . . ?
C17 C16 C15 121.86(15) . . ?
C17 C16 H16A 119.1 . . ?
C15 C16 H16A 119.1 . . ?
C16 C17 C18 119.45(13) . . ?
C16 C17 C24 116.86(13) . . ?
C18 C17 C24 123.66(13) . . ?
C23 C18 C19 118.34(14) . . ?
C23 C18 C17 123.02(14) . . ?
C19 C18 C17 118.56(14) . . ?
C20 C19 C18 118.50(14) . . ?
C20 C19 C14 122.10(14) . . ?
C18 C19 C14 119.36(14) . . ?
C21 C20 C19 121.13(15) . . ?
C21 C20 H20A 119.4 . . ?
C19 C20 H20A 119.4 . . ?
C20 C21 C22 120.42(16) . . ?
C20 C21 H21A 119.8 . . ?
C22 C21 H21A 119.8 . . ?
C23 C22 C21 120.39(16) . . ?
C23 C22 H22A 119.8 . . ?
C21 C22 H22A 119.8 . . ?
C22 C23 C18 121.20(15) . . ?
C22 C23 H23A 119.4 . . ?
C18 C23 H23A 119.4 . . ?
O7 C24 O8 125.42(14) . . ?
O7 C24 C17 119.41(14) . . ?
O8 C24 C17 115.14(14) . . ?
N1 C25 C26 124.06(17) . . ?
N1 C25 H25A 118.0 . . ?
C26 C25 H25A 118.0 . . ?
C25 C26 C27 119.77(18) . . ?
C25 C26 H26A 120.1 . . ?
C27 C26 H26A 120.1 . . ?
C28 C27 C26 116.76(17) . . ?
C28 C27 C30 122.23(19) . . ?
C26 C27 C30 121.01(19) . . ?
C29 C28 C27 119.58(18) . . ?
C29 C28 H28A 120.2 . . ?
C27 C28 H28A 120.2 . . ?
N1 C29 C28 123.93(18) . . ?
N1 C29 H29A 118.0 . . ?
C28 C29 H29A 118.0 . . ?
C27 C30 C31 113.21(16) . . ?
C27 C30 H30A 108.9 . . ?
C31 C30 H30A 108.9 . . ?
C27 C30 H30B 108.9 . . ?
C31 C30 H30B 108.9 . . ?
H30A C30 H30B 107.7 . . ?
C32 C31 C30 112.95(17) . . ?
C32 C31 H31A 109.0 . . ?
C30 C31 H31A 109.0 . . ?
C32 C31 H31B 109.0 . . ?
C30 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
C33 C32 C31 109.61(16) . . ?
C33 C32 H32A 109.7 . . ?
C31 C32 H32A 109.7 . . ?
C33 C32 H32B 109.7 . . ?
C31 C32 H32B 109.7 . . ?
H32A C32 H32B 108.2 . . ?
C37 C33 C34 117.07(16) . . ?
C37 C33 C32 121.71(18) . . ?
C34 C33 C32 121.02(17) . . ?
C35 C34 C33 119.69(17) . . ?
C35 C34 H34A 120.2 . . ?
C33 C34 H34A 120.2 . . ?
N2 C35 C34 123.74(17) . . ?
N2 C35 H35A 118.1 . . ?
C34 C35 H35A 118.1 . . ?
N2 C36 C37 123.17(17) . . ?
N2 C36 H36A 118.4 . . ?
C37 C36 H36A 118.4 . . ?
C36 C37 C33 119.91(17) . . ?
C36 C37 H37A 120.0 . . ?
C33 C37 H37A 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O5 Mg1 Mg2 O9 -141.42(7) . . . . ?
O9 Mg1 Mg2 O9 35.66(7) 3_565 . . . ?
O1 Mg1 Mg2 O9 122.29(6) . . . . ?
O11 Mg1 Mg2 O9 -60.53(6) . . . . ?
N1 Mg1 Mg2 O9 -165.67(9) . . . . ?
Mg1 Mg1 Mg2 O9 22.21(5) 3_565 . . . ?
O5 Mg1 Mg2 O10 22.48(8) . . . . ?
O9 Mg1 Mg2 O10 -160.43(7) 3_565 . . . ?
O1 Mg1 Mg2 O10 -73.80(8) . . . . ?
O9 Mg1 Mg2 O10 163.91(9) . . . . ?
O11 Mg1 Mg2 O10 103.38(8) . . . . ?
N1 Mg1 Mg2 O10 -1.76(11) . . . . ?
Mg1 Mg1 Mg2 O10 -173.88(7) 3_565 . . . ?
O5 Mg1 Mg2 O2 88.30(5) . . . . ?
O9 Mg1 Mg2 O2 -94.61(5) 3_565 . . . ?
O1 Mg1 Mg2 O2 -7.99(5) . . . . ?
O9 Mg1 Mg2 O2 -130.28(6) . . . . ?
O11 Mg1 Mg2 O2 169.19(5) . . . . ?
N1 Mg1 Mg2 O2 64.05(8) . . . . ?
Mg1 Mg1 Mg2 O2 -108.07(4) 3_565 . . . ?
O5 Mg1 Mg2 O7 165.21(6) . . . 1_455 ?
O9 Mg1 Mg2 O7 -17.71(5) 3_565 . . 1_455 ?
O1 Mg1 Mg2 O7 68.92(5) . . . 1_455 ?
O9 Mg1 Mg2 O7 -53.37(6) . . . 1_455 ?
O11 Mg1 Mg2 O7 -113.90(5) . . . 1_455 ?
N1 Mg1 Mg2 O7 140.96(8) . . . 1_455 ?
Mg1 Mg1 Mg2 O7 -31.16(4) 3_565 . . 1_455 ?
O5 Mg1 Mg2 O6 -10.75(5) . . . . ?
O9 Mg1 Mg2 O6 166.34(4) 3_565 . . . ?
O1 Mg1 Mg2 O6 -107.03(5) . . . . ?
O9 Mg1 Mg2 O6 130.67(6) . . . . ?
O11 Mg1 Mg2 O6 70.14(5) . . . . ?
N1 Mg1 Mg2 O6 -35.00(8) . . . . ?
Mg1 Mg1 Mg2 O6 152.88(3) 3_565 . . . ?
O5 Mg1 Mg2 O4 -90.19(5) . . . 4_565 ?
O9 Mg1 Mg2 O4 86.89(5) 3_565 . . 4_565 ?
O1 Mg1 Mg2 O4 173.52(5) . . . 4_565 ?
O9 Mg1 Mg2 O4 51.23(6) . . . 4_565 ?
O11 Mg1 Mg2 O4 -9.30(5) . . . 4_565 ?
N1 Mg1 Mg2 O4 -114.44(7) . . . 4_565 ?
Mg1 Mg1 Mg2 O4 73.44(4) 3_565 . . 4_565 ?
O5 Mg1 Mg2 Mg3 -77.53(6) . . . 3 ?
O9 Mg1 Mg2 Mg3 99.56(5) 3_565 . . 3 ?
O1 Mg1 Mg2 Mg3 -173.81(5) . . . 3 ?
O9 Mg1 Mg2 Mg3 63.89(6) . . . 3 ?
O11 Mg1 Mg2 Mg3 3.36(7) . . . 3 ?
N1 Mg1 Mg2 Mg3 -101.78(8) . . . 3 ?
Mg1 Mg1 Mg2 Mg3 86.10(5) 3_565 . . 3 ?
O5 Mg1 Mg2 Mg3 0.47(4) . . . . ?
O9 Mg1 Mg2 Mg3 177.55(3) 3_565 . . . ?
O1 Mg1 Mg2 Mg3 -95.82(4) . . . . ?
O9 Mg1 Mg2 Mg3 141.89(5) . . . . ?
O11 Mg1 Mg2 Mg3 81.36(4) . . . . ?
N1 Mg1 Mg2 Mg3 -23.78(8) . . . . ?
Mg1 Mg1 Mg2 Mg3 164.10(2) 3_565 . . . ?
O9 Mg2 Mg3 O10 -161.55(8) . . . . ?
O2 Mg2 Mg3 O10 89.98(6) . . . . ?
O7 Mg2 Mg3 O10 -2.32(6) 1_455 . . . ?
O6 Mg2 Mg3 O10 178.96(7) . . . . ?
O4 Mg2 Mg3 O10 -89.17(6) 4_565 . . . ?
Mg3 Mg2 Mg3 O10 -49.36(5) 3 . . . ?
Mg1 Mg2 Mg3 O10 162.06(5) . . . . ?
O9 Mg2 Mg3 O8 -3.62(9) . . . 3_655 ?
O10 Mg2 Mg3 O8 157.93(7) . . . 3_655 ?
O2 Mg2 Mg3 O8 -112.09(6) . . . 3_655 ?
O7 Mg2 Mg3 O8 155.61(6) 1_455 . . 3_655 ?
O6 Mg2 Mg3 O8 -23.11(7) . . . 3_655 ?
O4 Mg2 Mg3 O8 68.75(6) 4_565 . . 3_655 ?
Mg3 Mg2 Mg3 O8 108.57(6) 3 . . 3_655 ?
Mg1 Mg2 Mg3 O8 -40.02(6) . . . 3_655 ?
O9 Mg2 Mg3 O10 -87.29(6) . . . 3 ?
O10 Mg2 Mg3 O10 74.25(6) . . . 3 ?
O2 Mg2 Mg3 O10 164.24(4) . . . 3 ?
O7 Mg2 Mg3 O10 71.93(5) 1_455 . . 3 ?
O6 Mg2 Mg3 O10 -106.78(5) . . . 3 ?
O4 Mg2 Mg3 O10 -14.92(4) 4_565 . . 3 ?
Mg3 Mg2 Mg3 O10 24.90(3) 3 . . 3 ?
Mg1 Mg2 Mg3 O10 -123.69(3) . . . 3 ?
O9 Mg2 Mg3 O4 -169.25(6) . . . 2_545 ?
O10 Mg2 Mg3 O4 -7.70(6) . . . 2_545 ?
O2 Mg2 Mg3 O4 82.28(5) . . . 2_545 ?
O7 Mg2 Mg3 O4 -10.02(6) 1_455 . . 2_545 ?
O6 Mg2 Mg3 O4 171.26(6) . . . 2_545 ?
O4 Mg2 Mg3 O4 -96.88(4) 4_565 . . 2_545 ?
Mg3 Mg2 Mg3 O4 -57.06(4) 3 . . 2_545 ?
Mg1 Mg2 Mg3 O4 154.35(4) . . . 2_545 ?
O9 Mg2 Mg3 N2 94.22(7) . . . 2_645 ?
O10 Mg2 Mg3 N2 -104.24(6) . . . 2_645 ?
O2 Mg2 Mg3 N2 -14.25(5) . . . 2_645 ?
O7 Mg2 Mg3 N2 -106.56(5) 1_455 . . 2_645 ?
O6 Mg2 Mg3 N2 74.73(6) . . . 2_645 ?
O4 Mg2 Mg3 N2 166.59(5) 4_565 . . 2_645 ?
Mg3 Mg2 Mg3 N2 -153.60(5) 3 . . 2_645 ?
Mg1 Mg2 Mg3 N2 57.82(4) . . . 2_645 ?
O9 Mg2 Mg3 O6 19.49(7) . . . . ?
O10 Mg2 Mg3 O6 -178.96(7) . . . . ?
O2 Mg2 Mg3 O6 -88.98(5) . . . . ?
O7 Mg2 Mg3 O6 178.72(6) 1_455 . . . ?
O4 Mg2 Mg3 O6 91.87(5) 4_565 . . . ?
Mg3 Mg2 Mg3 O6 131.68(5) 3 . . . ?
Mg1 Mg2 Mg3 O6 -16.91(4) . . . . ?
O9 Mg2 Mg3 Mg3 -112.19(6) . . . 3 ?
O10 Mg2 Mg3 Mg3 49.36(5) . . . 3 ?
O2 Mg2 Mg3 Mg3 139.34(4) . . . 3 ?
O7 Mg2 Mg3 Mg3 47.04(4) 1_455 . . 3 ?
O6 Mg2 Mg3 Mg3 -131.68(5) . . . 3 ?
O4 Mg2 Mg3 Mg3 -39.81(3) 4_565 . . 3 ?
Mg1 Mg2 Mg3 Mg3 -148.59(2) . . . 3 ?
O9 Mg2 Mg3 Mg2 -112.19(6) . . . 3 ?
O10 Mg2 Mg3 Mg2 49.36(5) . . . 3 ?
O2 Mg2 Mg3 Mg2 139.34(4) . . . 3 ?
O7 Mg2 Mg3 Mg2 47.04(4) 1_455 . . 3 ?
O6 Mg2 Mg3 Mg2 -131.68(5) . . . 3 ?
O4 Mg2 Mg3 Mg2 -39.81(3) 4_565 . . 3 ?
Mg3 Mg2 Mg3 Mg2 0.0 3 . . 3 ?
Mg1 Mg2 Mg3 Mg2 -148.59(2) . . . 3 ?
O5 Mg1 O1 C1 -43.76(13) . . . . ?
O9 Mg1 O1 C1 132.86(13) 3_565 . . . ?
O9 Mg1 O1 C1 47.07(13) . . . . ?
O11 Mg1 O1 C1 -136.5(5) . . . . ?
N1 Mg1 O1 C1 -128.88(13) . . . . ?
Mg1 Mg1 O1 C1 89.78(13) 3_565 . . . ?
Mg2 Mg1 O1 C1 18.87(12) . . . . ?
O9 Mg2 O2 C1 -23.59(16) . . . . ?
O10 Mg2 O2 C1 156.91(16) . . . . ?
O7 Mg2 O2 C1 -117.91(16) 1_455 . . . ?
O6 Mg2 O2 C1 80.74(16) . . . . ?
O4 Mg2 O2 C1 143.8(12) 4_565 . . . ?
Mg3 Mg2 O2 C1 173.16(14) 3 . . . ?
Mg3 Mg2 O2 C1 122.33(16) . . . . ?
Mg1 Mg2 O2 C1 2.09(15) . . . . ?
O9 Mg1 O5 C13 -15.8(9) 3_565 . . . ?
O1 Mg1 O5 C13 103.0(2) . . . . ?
O9 Mg1 O5 C13 7.6(2) . . . . ?
O11 Mg1 O5 C13 -83.4(2) . . . . ?
N1 Mg1 O5 C13 -165.4(2) . . . . ?
Mg1 Mg1 O5 C13 6.2(3) 3_565 . . . ?
Mg2 Mg1 O5 C13 27.9(2) . . . . ?
O9 Mg2 O6 C13 36.49(11) . . . . ?
O10 Mg2 O6 C13 -154.59(10) . . . . ?
O2 Mg2 O6 C13 -58.99(10) . . . . ?
O7 Mg2 O6 C13 -158.63(14) 1_455 . . . ?
O4 Mg2 O6 C13 123.04(10) 4_565 . . . ?
Mg3 Mg2 O6 C13 165.91(10) 3 . . . ?
Mg3 Mg2 O6 C13 -155.19(12) . . . . ?
Mg1 Mg2 O6 C13 10.22(10) . . . . ?
O9 Mg2 O6 Mg3 -168.32(4) . . . . ?
O10 Mg2 O6 Mg3 0.60(4) . . . . ?
O2 Mg2 O6 Mg3 96.20(5) . . . . ?
O7 Mg2 O6 Mg3 -3.44(16) 1_455 . . . ?
O4 Mg2 O6 Mg3 -81.77(4) 4_565 . . . ?
Mg3 Mg2 O6 Mg3 -38.90(4) 3 . . . ?
Mg1 Mg2 O6 Mg3 165.42(4) . . . . ?
O10 Mg3 O6 C13 144.50(15) . . . . ?
O8 Mg3 O6 C13 -50.06(15) 3_655 . . . ?
O10 Mg3 O6 C13 -137.50(14) 3 . . . ?
O4 Mg3 O6 C13 113.5(2) 2_545 . . . ?
N2 Mg3 O6 C13 39.72(15) 2_645 . . . ?
Mg3 Mg3 O6 C13 -175.16(14) 3 . . . ?
Mg2 Mg3 O6 C13 -130.96(13) 3 . . . ?
Mg2 Mg3 O6 C13 145.12(16) . . . . ?
O10 Mg3 O6 Mg2 -0.62(4) . . . . ?
O8 Mg3 O6 Mg2 164.83(4) 3_655 . . . ?
O10 Mg3 O6 Mg2 77.38(5) 3 . . . ?
O4 Mg3 O6 Mg2 -31.6(2) 2_545 . . . ?
N2 Mg3 O6 Mg2 -105.40(5) 2_645 . . . ?
Mg3 Mg3 O6 Mg2 39.73(4) 3 . . . ?
Mg2 Mg3 O6 Mg2 83.92(6) 3 . . . ?
O10 Mg2 O9 Mg1 97.8(3) . . . 3_565 ?
O2 Mg2 O9 Mg1 -79.56(8) . . . 3_565 ?
O7 Mg2 O9 Mg1 8.67(8) 1_455 . . 3_565 ?
O6 Mg2 O9 Mg1 -176.20(7) . . . 3_565 ?
O4 Mg2 O9 Mg1 100.94(8) 4_565 . . 3_565 ?
Mg3 Mg2 O9 Mg1 85.33(8) 3 . . 3_565 ?
Mg3 Mg2 O9 Mg1 170.68(5) . . . 3_565 ?
Mg1 Mg2 O9 Mg1 -125.67(10) . . . 3_565 ?
O10 Mg2 O9 Mg1 -136.5(2) . . . . ?
O2 Mg2 O9 Mg1 46.11(6) . . . . ?
O7 Mg2 O9 Mg1 134.34(5) 1_455 . . . ?
O6 Mg2 O9 Mg1 -50.53(6) . . . . ?
O4 Mg2 O9 Mg1 -133.39(5) 4_565 . . . ?
Mg3 Mg2 O9 Mg1 -149.00(3) 3 . . . ?
Mg3 Mg2 O9 Mg1 -63.65(7) . . . . ?
O5 Mg1 O9 Mg2 33.86(6) . . . . ?
O9 Mg1 O9 Mg2 -147.68(7) 3_565 . . . ?
O1 Mg1 O9 Mg2 -55.61(6) . . . . ?
O11 Mg1 O9 Mg2 124.80(6) . . . . ?
N1 Mg1 O9 Mg2 93.9(4) . . . . ?
Mg1 Mg1 O9 Mg2 -147.68(7) 3_565 . . . ?
O5 Mg1 O9 Mg1 -178.46(5) . . . 3_565 ?
O9 Mg1 O9 Mg1 0.0 3_565 . . 3_565 ?
O1 Mg1 O9 Mg1 92.07(5) . . . 3_565 ?
O11 Mg1 O9 Mg1 -87.53(5) . . . 3_565 ?
N1 Mg1 O9 Mg1 -118.4(4) . . . 3_565 ?
Mg2 Mg1 O9 Mg1 147.68(7) . . . 3_565 ?
O8 Mg3 O10 Mg2 -77.5(2) 3_655 . . . ?
O10 Mg3 O10 Mg2 -103.09(6) 3 . . . ?
O4 Mg3 O10 Mg2 173.88(5) 2_545 . . . ?
N2 Mg3 O10 Mg2 81.75(6) 2_645 . . . ?
O6 Mg3 O10 Mg2 0.70(4) . . . . ?
Mg3 Mg3 O10 Mg2 -103.09(6) 3 . . . ?
Mg2 Mg3 O10 Mg2 -140.04(4) 3 . . . ?
O8 Mg3 O10 Mg3 25.6(2) 3_655 . . 3 ?
O10 Mg3 O10 Mg3 0.0 3 . . 3 ?
O4 Mg3 O10 Mg3 -83.03(4) 2_545 . . 3 ?
N2 Mg3 O10 Mg3 -175.16(5) 2_645 . . 3 ?
O6 Mg3 O10 Mg3 103.79(5) . . . 3 ?
Mg2 Mg3 O10 Mg3 -36.94(4) 3 . . 3 ?
Mg2 Mg3 O10 Mg3 103.09(6) . . . 3 ?
O9 Mg2 O10 Mg3 88.0(3) . . . . ?
O2 Mg2 O10 Mg3 -94.66(5) . . . . ?
O7 Mg2 O10 Mg3 177.98(5) 1_455 . . . ?
O6 Mg2 O10 Mg3 -0.71(5) . . . . ?
O4 Mg2 O10 Mg3 84.82(5) 4_565 . . . ?
Mg3 Mg2 O10 Mg3 102.92(6) 3 . . . ?
Mg1 Mg2 O10 Mg3 -34.69(10) . . . . ?
O9 Mg2 O10 Mg3 -14.9(3) . . . 3 ?
O2 Mg2 O10 Mg3 162.42(5) . . . 3 ?
O7 Mg2 O10 Mg3 75.06(4) 1_455 . . 3 ?
O6 Mg2 O10 Mg3 -103.63(4) . . . 3 ?
O4 Mg2 O10 Mg3 -18.10(4) 4_565 . . 3 ?
Mg3 Mg2 O10 Mg3 -102.92(6) . . . 3 ?
Mg1 Mg2 O10 Mg3 -137.62(6) . . . 3 ?
O5 Mg1 N1 C25 -142.01(13) . . . . ?
O9 Mg1 N1 C25 39.96(13) 3_565 . . . ?
O1 Mg1 N1 C25 -52.76(13) . . . . ?
O9 Mg1 N1 C25 157.6(3) . . . . ?
O11 Mg1 N1 C25 126.38(13) . . . . ?
Mg1 Mg1 N1 C25 47.63(15) 3_565 . . . ?
Mg2 Mg1 N1 C25 -120.41(13) . . . . ?
O5 Mg1 N1 C29 38.49(14) . . . . ?
O9 Mg1 N1 C29 -139.54(13) 3_565 . . . ?
O1 Mg1 N1 C29 127.74(13) . . . . ?
O9 Mg1 N1 C29 -21.9(5) . . . . ?
O11 Mg1 N1 C29 -53.12(13) . . . . ?
Mg1 Mg1 N1 C29 -131.86(13) 3_565 . . . ?
Mg2 Mg1 N1 C29 60.10(16) . . . . ?
Mg1 O1 C1 O2 -25.4(2) . . . . ?
Mg1 O1 C1 C2 155.95(11) . . . . ?
Mg2 O2 C1 O1 11.4(3) . . . . ?
Mg2 O2 C1 C2 -169.95(11) . . . . ?
O1 C1 C2 C3 146.93(16) . . . . ?
O2 C1 C2 C3 -31.8(2) . . . . ?
O1 C1 C2 C7 -34.7(2) . . . . ?
O2 C1 C2 C7 146.57(16) . . . . ?
C7 C2 C3 C4 -1.4(3) . . . . ?
C1 C2 C3 C4 177.08(16) . . . . ?
C2 C3 C4 C5 -2.3(3) . . . . ?
C3 C4 C5 C6 3.6(3) . . . . ?
C3 C4 C5 C12 -166.38(16) . . . . ?
C4 C5 C6 C11 179.07(16) . . . . ?
C12 C5 C6 C11 -10.8(2) . . . . ?
C4 C5 C6 C7 -1.3(2) . . . . ?
C12 C5 C6 C7 168.76(15) . . . . ?
C11 C6 C7 C8 -0.1(2) . . . . ?
C5 C6 C7 C8 -179.69(15) . . . . ?
C11 C6 C7 C2 177.40(15) . . . . ?
C5 C6 C7 C2 -2.2(2) . . . . ?
C3 C2 C7 C8 -179.17(16) . . . . ?
C1 C2 C7 C8 2.4(3) . . . . ?
C3 C2 C7 C6 3.5(2) . . . . ?
C1 C2 C7 C6 -174.85(15) . . . . ?
C6 C7 C8 C9 -1.7(3) . . . . ?
C2 C7 C8 C9 -179.04(17) . . . . ?
C7 C8 C9 C10 2.0(3) . . . . ?
C8 C9 C10 C11 -0.4(3) . . . . ?
C9 C10 C11 C6 -1.4(3) . . . . ?
C5 C6 C11 C10 -178.77(17) . . . . ?
C7 C6 C11 C10 1.6(3) . . . . ?
Mg3 O4 C12 O3 145.53(15) 2 . . . ?
Mg2 O4 C12 O3 -3.2(2) 4_566 . . . ?
Mg3 O4 C12 C5 -36.3(3) 2 . . . ?
Mg2 O4 C12 C5 174.94(11) 4_566 . . . ?
C4 C5 C12 O3 93.3(2) . . . . ?
C6 C5 C12 O3 -76.7(2) . . . . ?
C4 C5 C12 O4 -85.0(2) . . . . ?
C6 C5 C12 O4 104.98(18) . . . . ?
Mg1 O5 C13 O6 -26.6(3) . . . . ?
Mg1 O5 C13 C14 149.83(18) . . . . ?
Mg2 O6 C13 O5 -3.11(19) . . . . ?
Mg3 O6 C13 O5 -144.08(13) . . . . ?
Mg2 O6 C13 C14 -179.41(10) . . . . ?
Mg3 O6 C13 C14 39.6(2) . . . . ?
O5 C13 C14 C15 -129.63(16) . . . . ?
O6 C13 C14 C15 47.0(2) . . . . ?
O5 C13 C14 C19 42.0(2) . . . . ?
O6 C13 C14 C19 -141.36(15) . . . . ?
C19 C14 C15 C16 -6.4(2) . . . . ?
C13 C14 C15 C16 165.41(15) . . . . ?
C14 C15 C16 C17 0.7(3) . . . . ?
C15 C16 C17 C18 5.6(3) . . . . ?
C15 C16 C17 C24 -172.76(15) . . . . ?
C16 C17 C18 C23 170.66(16) . . . . ?
C24 C17 C18 C23 -11.1(2) . . . . ?
C16 C17 C18 C19 -6.0(2) . . . . ?
C24 C17 C18 C19 172.31(15) . . . . ?
C23 C18 C19 C20 1.5(2) . . . . ?
C17 C18 C19 C20 178.29(15) . . . . ?
C23 C18 C19 C14 -176.45(15) . . . . ?
C17 C18 C19 C14 0.3(2) . . . . ?
C15 C14 C19 C20 -172.02(16) . . . . ?
C13 C14 C19 C20 16.5(2) . . . . ?
C15 C14 C19 C18 5.9(2) . . . . ?
C13 C14 C19 C18 -165.64(14) . . . . ?
C18 C19 C20 C21 -1.2(3) . . . . ?
C14 C19 C20 C21 176.72(17) . . . . ?
C19 C20 C21 C22 -0.3(3) . . . . ?
C20 C21 C22 C23 1.5(3) . . . . ?
C21 C22 C23 C18 -1.2(3) . . . . ?
C19 C18 C23 C22 -0.4(3) . . . . ?
C17 C18 C23 C22 -177.00(17) . . . . ?
Mg2 O7 C24 O8 -15.3(2) 1_655 . . . ?
Mg2 O7 C24 C17 166.51(10) 1_655 . . . ?
Mg3 O8 C24 O7 17.9(2) 3_655 . . . ?
Mg3 O8 C24 C17 -163.92(10) 3_655 . . . ?
C16 C17 C24 O7 150.87(15) . . . . ?
C18 C17 C24 O7 -27.5(2) . . . . ?
C16 C17 C24 O8 -27.5(2) . . . . ?
C18 C17 C24 O8 154.21(15) . . . . ?
C29 N1 C25 C26 0.3(3) . . . . ?
Mg1 N1 C25 C26 -179.27(14) . . . . ?
N1 C25 C26 C27 1.7(3) . . . . ?
C25 C26 C27 C28 -1.9(3) . . . . ?
C25 C26 C27 C30 177.33(16) . . . . ?
C26 C27 C28 C29 0.4(3) . . . . ?
C30 C27 C28 C29 -178.82(17) . . . . ?
C25 N1 C29 C28 -1.9(3) . . . . ?
Mg1 N1 C29 C28 177.64(14) . . . . ?
C27 C28 C29 N1 1.6(3) . . . . ?
C28 C27 C30 C31 -92.6(2) . . . . ?
C26 C27 C30 C31 88.2(2) . . . . ?
C27 C30 C31 C32 73.0(2) . . . . ?
C30 C31 C32 C33 176.47(17) . . . . ?
C31 C32 C33 C37 80.1(2) . . . . ?
C31 C32 C33 C34 -94.5(2) . . . . ?
C37 C33 C34 C35 0.0(3) . . . . ?
C32 C33 C34 C35 174.80(19) . . . . ?
C36 N2 C35 C34 -0.9(3) . . . . ?
Mg3 N2 C35 C34 176.82(15) 2_655 . . . ?
C33 C34 C35 N2 0.7(3) . . . . ?
C35 N2 C36 C37 0.5(3) . . . . ?
Mg3 N2 C36 C37 -177.31(16) 2_655 . . . ?
N2 C36 C37 C33 0.1(3) . . . . ?
C34 C33 C37 C36 -0.4(3) . . . . ?
C32 C33 C37 C36 -175.2(2) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O9 H9 O3 0.85 1.91 2.7294(15) 160.8 4_565
O11 H11C O3 0.85 2.49 3.1475(19) 134.4 4_565
O11 H11D O7 0.85 2.34 3.1248(19) 154.5 3_665

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        26.50
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.254
_refine_diff_density_min         -0.261
_refine_diff_density_rms         0.047

#===END
_database_code_depnum_ccdc_archive 'CCDC 1025194'
