# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_1

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C32 H30 Mg2 N4 O12'
_chemical_formula_sum            'C32 H30 Mg2 N4 O12'
_chemical_formula_weight         711.22

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   18.510(5)
_cell_length_b                   16.894(4)
_cell_length_c                   13.924(6)
_cell_angle_alpha                90
_cell_angle_beta                 130.542(3)
_cell_angle_gamma                90
_cell_volume                     3308.8(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3258
_cell_measurement_theta_min      3.086
_cell_measurement_theta_max      26.092

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_F_000             1480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.29
_exptl_absorpt_coefficient_mu    0.143
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9428
_exptl_absorpt_correction_T_max  0.9692
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_reflns_number            9006
_diffrn_reflns_av_unetI/netI     0.0424
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         3.086
_diffrn_reflns_theta_max         26.092
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             3258
_reflns_number_gt                2546
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1085P)²+2.5892P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3258
_refine_ls_number_parameters     256
_refine_ls_number_restraints     38
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0565
_refine_ls_wR_factor_ref         0.1782
_refine_ls_wR_factor_gt          0.1638
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.070
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.5000 0.30790(6) 0.2500 0.0186(3) Uani 1 2 d S T P . .
Mg2 Mg 0.7500 0.2500 0.5000 0.0170(3) Uani 1 2 d S . P . .
O1 O 0.58840(12) 0.39131(10) 0.38060(17) 0.0311(5) Uani 1 1 d . . . . .
O2 O 0.73061(13) 0.35318(10) 0.55848(17) 0.0298(4) Uani 1 1 d . . . . .
O3 O 0.57600(13) 0.69797(10) 0.69239(17) 0.0278(4) Uani 1 1 d . . . . .
O4 O 0.73030(12) 0.68590(10) 0.85797(16) 0.0282(4) Uani 1 1 d . . . . .
O5 O 0.40079(12) 0.21990(10) 0.11233(17) 0.0273(4) Uani 1 1 d . . . . .
N1 N 0.42669(14) 0.15949(12) 0.0791(2) 0.0258(5) Uani 1 1 d . . . . .
C1 C 0.66494(17) 0.47305(14) 0.5586(2) 0.0261(6) Uani 1 1 d . . . . .
C2 C 0.5883(2) 0.52371(18) 0.4945(3) 0.0411(7) Uani 1 1 d . . . . .
H2 H 0.5370 0.5149 0.4094 0.080 Uiso 1 1 calc . U . . .
C3 C 0.5867(2) 0.58751(17) 0.5553(3) 0.0411(8) Uani 1 1 d . . . . .
H3 H 0.5340 0.6207 0.5109 0.080 Uiso 1 1 calc . U . . .
C4 C 0.66245(17) 0.60262(15) 0.6809(2) 0.0258(6) Uani 1 1 d . . . . .
C5 C 0.7398(2) 0.5533(2) 0.7436(3) 0.0486(9) Uani 1 1 d . . . . .
H5 H 0.7923 0.5635 0.8277 0.080 Uiso 1 1 calc . U . . .
C6 C 0.7410(2) 0.48842(19) 0.6837(3) 0.0469(9) Uani 1 1 d . . . . .
H6 H 0.7936 0.4551 0.7283 0.080 Uiso 1 1 calc . U . . .
C7 C 0.66110(17) 0.40000(14) 0.4938(2) 0.0249(5) Uani 1 1 d . . . . .
C8 C 0.65645(17) 0.66775(14) 0.7493(2) 0.0232(5) Uani 1 1 d . . . . .
C9 C 0.4630(2) 0.17348(17) 0.0232(3) 0.0406(7) Uani 1 1 d . . . . .
H9 H 0.4684 0.2252 0.0056 0.080 Uiso 1 1 calc . U . . .
C10 C 0.4922(2) 0.11144(18) -0.0081(3) 0.0438(8) Uani 1 1 d . . . . .
H10 H 0.5174 0.1217 -0.0467 0.080 Uiso 1 1 calc . U . . .
C11 C 0.48461(18) 0.03385(15) 0.0170(3) 0.0307(6) Uani 1 1 d . . . . .
C12 C 0.4440(2) 0.02244(17) 0.0717(3) 0.0396(7) Uani 1 1 d . . . . .
H12 H 0.4364 -0.0287 0.0886 0.080 Uiso 1 1 calc . U . . .
C13 C 0.4149(2) 0.08566(16) 0.1012(3) 0.0353(6) Uani 1 1 d . . . . .
H13 H 0.3869 0.0771 0.1366 0.080 Uiso 1 1 calc . U . . .
N2 N 0.2175(5) 0.1672(4) 0.3697(7) 0.148(2) Uani 0.530(16) 1 d D . P A 1
O6 O 0.3669(6) 0.1556(5) 0.5714(9) 0.213(3) Uani 0.530(16) 1 d D . P A 1
C14 C 0.180(3) 0.124(2) 0.420(5) 0.35(2) Uani 0.530(16) 1 d D U P A 1
C15 C 0.1666(17) 0.2143(11) 0.2479(17) 0.173(8) Uani 0.530(16) 1 d D U P A 1
C16 C 0.3144(15) 0.2021(16) 0.451(2) 0.257(14) Uani 0.530(16) 1 d D U P A 1
N2' N 0.2175(5) 0.1672(4) 0.3697(7) 0.148(2) Uani 0.470(16) 1 d D . P A 2
O6' O 0.3669(6) 0.1556(5) 0.5714(9) 0.213(3) Uani 0.470(16) 1 d D . P A 2
C14' C 0.2500(11) 0.2180(8) 0.3292(15) 0.107(5) Uani 0.470(16) 1 d D U P A 2
C15' C 0.1222(11) 0.1305(13) 0.2852(18) 0.154(8) Uani 0.470(16) 1 d D U P A 2
C16' C 0.2739(10) 0.1316(8) 0.4922(11) 0.107(6) Uani 0.470(16) 1 d D . P A 2


_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 O3 2.0246(18) 5_666 ?
Mg1 O3 2.0246(18) 6_565 ?
Mg1 O1 2.0251(19) 2_655 ?
Mg1 O1 2.0252(19) . ?
Mg1 O5 2.1636(18) . ?
Mg1 O5 2.1636(18) 2_655 ?
Mg1 Mg2 3.6807(8) 2_655 ?
Mg1 Mg2 3.6807(8) . ?
Mg2 O2 2.0519(17) 7_656 ?
Mg2 O2 2.0520(17) . ?
Mg2 O4 2.0686(18) 6_565 ?
Mg2 O4 2.0686(18) 4_646 ?
Mg2 O5 2.1955(17) 8_556 ?
Mg2 O5 2.1955(17) 2_655 ?
Mg2 Mg1 3.6807(8) 7_656 ?
O1 C7 1.249(3) . ?
O2 C7 1.259(3) . ?
O3 C8 1.254(3) . ?
O3 Mg1 2.0246(18) 5_666 ?
O4 C8 1.250(3) . ?
O4 Mg2 2.0685(18) 4_656 ?
O5 N1 1.332(2) . ?
O5 Mg2 2.1955(17) 2_655 ?
N1 C13 1.337(3) . ?
N1 C9 1.338(4) . ?
C1 C6 1.377(4) . ?
C1 C2 1.377(4) . ?
C1 C7 1.503(3) . ?
C2 C3 1.382(4) . ?
C2 H2 0.9300 . ?
C3 C4 1.379(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.372(4) . ?
C4 C8 1.506(3) . ?
C5 C6 1.386(4) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C9 C10 1.373(4) . ?
C9 H9 0.9300 . ?
C10 C11 1.387(4) . ?
C10 H10 0.9300 . ?
C11 C12 1.389(4) . ?
C11 C11 1.485(5) 5_655 ?
C12 C13 1.374(4) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
N2 C14 1.459(19) . ?
N2 C16 1.485(17) . ?
N2 C15 1.523(15) . ?
O6 C16 1.505(17) . ?

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
O3 Mg1 O3 174.38(11) 5_666 6_565 ?
O3 Mg1 O1 91.49(8) 5_666 2_655 ?
O3 Mg1 O1 92.42(8) 6_565 2_655 ?
O3 Mg1 O1 92.42(8) 5_666 . ?
O3 Mg1 O1 91.49(8) 6_565 . ?
O1 Mg1 O1 91.83(11) 2_655 . ?
O3 Mg1 O5 84.79(8) 5_666 . ?
O3 Mg1 O5 91.35(7) 6_565 . ?
O1 Mg1 O5 87.56(7) 2_655 . ?
O1 Mg1 O5 177.12(7) . . ?
O3 Mg1 O5 91.35(7) 5_666 2_655 ?
O3 Mg1 O5 84.79(8) 6_565 2_655 ?
O1 Mg1 O5 177.12(7) 2_655 2_655 ?
O1 Mg1 O5 87.56(7) . 2_655 ?
O5 Mg1 O5 93.19(10) . 2_655 ?
O3 Mg1 Mg2 65.89(6) 5_666 2_655 ?
O3 Mg1 Mg2 112.49(6) 6_565 2_655 ?
O1 Mg1 Mg2 63.28(5) 2_655 2_655 ?
O1 Mg1 Mg2 145.03(6) . 2_655 ?
O5 Mg1 Mg2 32.66(4) . 2_655 ?
O5 Mg1 Mg2 118.46(6) 2_655 2_655 ?
O3 Mg1 Mg2 112.49(6) 5_666 . ?
O3 Mg1 Mg2 65.89(6) 6_565 . ?
O1 Mg1 Mg2 145.03(6) 2_655 . ?
O1 Mg1 Mg2 63.28(5) . . ?
O5 Mg1 Mg2 118.46(6) . . ?
O5 Mg1 Mg2 32.66(4) 2_655 . ?
Mg2 Mg1 Mg2 149.17(3) 2_655 . ?
O2 Mg2 O2 180.0 7_656 . ?
O2 Mg2 O4 91.88(8) 7_656 6_565 ?
O2 Mg2 O4 88.11(8) . 6_565 ?
O2 Mg2 O4 88.12(8) 7_656 4_646 ?
O2 Mg2 O4 91.89(8) . 4_646 ?
O4 Mg2 O4 180.0 6_565 4_646 ?
O2 Mg2 O5 90.58(7) 7_656 8_556 ?
O2 Mg2 O5 89.42(7) . 8_556 ?
O4 Mg2 O5 84.96(7) 6_565 8_556 ?
O4 Mg2 O5 95.04(7) 4_646 8_556 ?
O2 Mg2 O5 89.42(7) 7_656 2_655 ?
O2 Mg2 O5 90.58(7) . 2_655 ?
O4 Mg2 O5 95.04(7) 6_565 2_655 ?
O4 Mg2 O5 84.96(7) 4_646 2_655 ?
O5 Mg2 O5 180.00(7) 8_556 2_655 ?
O2 Mg2 Mg1 73.31(5) 7_656 7_656 ?
O2 Mg2 Mg1 106.69(5) . 7_656 ?
O4 Mg2 Mg1 112.04(5) 6_565 7_656 ?
O4 Mg2 Mg1 67.96(5) 4_646 7_656 ?
O5 Mg2 Mg1 32.13(5) 8_556 7_656 ?
O5 Mg2 Mg1 147.87(5) 2_655 7_656 ?
O2 Mg2 Mg1 106.69(5) 7_656 . ?
O2 Mg2 Mg1 73.31(5) . . ?
O4 Mg2 Mg1 67.96(5) 6_565 . ?
O4 Mg2 Mg1 112.04(5) 4_646 . ?
O5 Mg2 Mg1 147.87(5) 8_556 . ?
O5 Mg2 Mg1 32.13(5) 2_655 . ?
Mg1 Mg2 Mg1 180.0 7_656 . ?
C7 O1 Mg1 142.56(17) . . ?
C7 O2 Mg2 127.64(16) . . ?
C8 O3 Mg1 125.10(16) . 5_666 ?
C8 O4 Mg2 131.28(16) . 4_656 ?
N1 O5 Mg1 122.98(13) . . ?
N1 O5 Mg2 120.53(13) . 2_655 ?
Mg1 O5 Mg2 115.21(7) . 2_655 ?
O5 N1 C13 119.0(2) . . ?
O5 N1 C9 119.8(2) . . ?
C13 N1 C9 121.2(2) . . ?
C6 C1 C2 118.6(2) . . ?
C6 C1 C7 121.6(2) . . ?
C2 C1 C7 119.6(2) . . ?
C1 C2 C3 120.7(2) . . ?
C1 C2 H2 119.7 . . ?
C3 C2 H2 119.7 . . ?
C4 C3 C2 120.8(2) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C5 C4 C3 118.3(2) . . ?
C5 C4 C8 121.1(2) . . ?
C3 C4 C8 120.4(2) . . ?
C4 C5 C6 121.1(3) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C5 120.4(3) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
O1 C7 O2 126.2(2) . . ?
O1 C7 C1 116.5(2) . . ?
O2 C7 C1 117.3(2) . . ?
O4 C8 O3 125.5(2) . . ?
O4 C8 C4 118.2(2) . . ?
O3 C8 C4 116.3(2) . . ?
N1 C9 C10 119.9(3) . . ?
N1 C9 H9 120.0 . . ?
C10 C9 H9 120.0 . . ?
C9 C10 C11 121.1(3) . . ?
C9 C10 H10 119.4 . . ?
C11 C10 H10 119.4 . . ?
C10 C11 C12 116.6(2) . . ?
C10 C11 C11 121.7(3) . 5_655 ?
C12 C11 C11 121.6(3) . 5_655 ?
C13 C12 C11 120.9(3) . . ?
C13 C12 H12 119.5 . . ?
C11 C12 H12 119.5 . . ?
N1 C13 C12 120.1(3) . . ?
N1 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C14 N2 C16 123(2) . . ?
C14 N2 C15 130(2) . . ?
C16 N2 C15 101.9(13) . . ?
N2 C16 O6 103.0(13) . . ?

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
C9 H9 O3 0.93 2.38 2.870(3) 112.4 6_565
C10 H10 O6 0.93 2.45 3.336(7) 160.0 2_655
C12 H12 O6 0.93 2.43 3.327(8) 162.2 6
C13 H13 O2 0.93 2.62 3.228(3) 123.7 8_455

_refine_diff_density_max         0.733
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.076

_shelxl_version_number           2013-3

_database_code_depnum_ccdc_archive 'CCDC 912342'
#######################################################################
#
#                 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_1a

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C26 H16 Mg2 N2 O10'
_chemical_formula_sum            'C26 H16 Mg2 N2 O10'
_chemical_formula_weight         565.03

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   c2/c
_symmetry_space_group_name_Hall  -C2yc

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

_cell_length_a                   17.608(8)
_cell_length_b                   17.506(7)
_cell_length_c                   12.967(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 127.619(6)
_cell_angle_gamma                90.00
_cell_volume                     3166(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    3136
_cell_measurement_theta_min      1.97
_cell_measurement_theta_max      26.36

_exptl_crystal_description       stick
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.185
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1160
_exptl_absorpt_coefficient_mu    0.127
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.1157
_exptl_absorpt_correction_T_max  0.8218
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      273(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            8567
_diffrn_reflns_av_R_equivalents  0.0561
_diffrn_reflns_av_unetI/netI     0.0733
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.97
_diffrn_reflns_theta_max         26.36
_reflns_number_total             3136
_reflns_number_gt                1982
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL

_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)+(0.1639P)²+1.8245P] 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     SHELXL
_refine_ls_extinction_coef       0.0035(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3136
_refine_ls_number_parameters     184
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1127
_refine_ls_R_factor_gt           0.0762
_refine_ls_wR_factor_ref         0.2674
_refine_ls_wR_factor_gt          0.2315
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.055
_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 0.0000 0.19546(9) 0.2500 0.0279(5) Uani 1 2 d S . .
Mg2 Mg 0.2500 0.2500 0.5000 0.0266(5) Uani 1 2 d S . .
O1 O 0.07801(19) 0.20078(15) 0.1842(3) 0.0366(7) Uani 1 1 d . . .
O2 O 0.23280(19) 0.18790(15) 0.3520(3) 0.0365(7) Uani 1 1 d . . .
O3 O 0.22751(19) -0.15054(14) 0.0619(3) 0.0371(7) Uani 1 1 d . . .
O4 O 0.08758(19) -0.11428(15) -0.1199(3) 0.0404(8) Uani 1 1 d . . .
O5 O 0.09906(18) 0.27895(14) 0.3888(2) 0.0341(7) Uani 1 1 d . . .
N1 N 0.0727(2) 0.33946(17) 0.4214(3) 0.0340(8) Uani 1 1 d . . .
C1 C 0.1639(3) 0.1024(2) 0.1756(4) 0.0363(10) Uani 1 1 d . . .
C2 C 0.0904(4) 0.0875(3) 0.0459(5) 0.0720(19) Uani 1 1 d . . .
H2 H 0.0399 0.1219 -0.0024 0.080 Uiso 1 1 calc . . .
C3 C 0.0914(4) 0.0213(3) -0.0128(5) 0.0668(18) Uani 1 1 d . . .
H3 H 0.0419 0.0122 -0.1004 0.080 Uiso 1 1 calc . . .
C4 C 0.1647(3) -0.0307(2) 0.0573(4) 0.0337(9) Uani 1 1 d . . .
C5 C 0.2381(3) -0.0143(3) 0.1837(4) 0.0572(15) Uani 1 1 d . . .
H5 H 0.2890 -0.0483 0.2316 0.080 Uiso 1 1 calc . . .
C6 C 0.2385(3) 0.0515(3) 0.2422(4) 0.0584(15) Uani 1 1 d . . .
H6 H 0.2902 0.0616 0.3282 0.080 Uiso 1 1 calc . . .
C7 C 0.1582(3) 0.1686(2) 0.2417(4) 0.0318(9) Uani 1 1 d . . .
C8 C 0.1598(3) -0.1044(2) -0.0055(4) 0.0321(9) Uani 1 1 d . . .
C9 C 0.0897(3) 0.4093(2) 0.3978(4) 0.0434(11) Uani 1 1 d . . .
H9 H 0.1217 0.4146 0.3617 0.080 Uiso 1 1 calc . . .
C10 C 0.0605(3) 0.4733(2) 0.4263(4) 0.0441(11) Uani 1 1 d . . .
H10 H 0.0714 0.5215 0.4076 0.080 Uiso 1 1 calc . . .
C11 C 0.0150(3) 0.4663(2) 0.4827(4) 0.0379(10) Uani 1 1 d . . .
C12 C 0.0022(4) 0.3931(3) 0.5090(6) 0.0563(14) Uani 1 1 d . . .
H12 H -0.0275 0.3858 0.5479 0.080 Uiso 1 1 calc . . .
C13 C 0.0323(4) 0.3309(3) 0.4787(5) 0.0530(13) Uani 1 1 d . . .
H13 H 0.0241 0.2822 0.4990 0.080 Uiso 1 1 calc . . .


_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 O1 2.013(3) 2 ?
Mg1 O1 2.013(3) . ?
Mg1 O4 2.017(3) 5 ?
Mg1 O4 2.017(3) 6_556 ?
Mg1 O5 2.141(3) . ?
Mg1 O5 2.141(3) 2 ?
Mg1 Mg2 3.6574(14) 2 ?
Mg2 O3 2.055(3) 6_556 ?
Mg2 O3 2.055(3) 4 ?
Mg2 O2 2.061(3) . ?
Mg2 O2 2.061(3) 7_556 ?
Mg2 O5 2.173(3) . ?
Mg2 O5 2.173(3) 7_556 ?
Mg2 Mg1 3.6574(14) 7_556 ?
O1 C7 1.258(5) . ?
O2 C7 1.262(5) . ?
O3 C8 1.252(4) . ?
O3 Mg2 2.055(3) 4_545 ?
O4 C8 1.242(5) . ?
O4 Mg1 2.017(3) 5 ?
O5 N1 1.325(4) . ?
N1 C13 1.315(6) . ?
N1 C9 1.337(5) . ?
C1 C6 1.372(6) . ?
C1 C2 1.383(6) . ?
C1 C7 1.480(5) . ?
C2 C3 1.393(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.374(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.361(6) . ?
C4 C8 1.500(5) . ?
C5 C6 1.377(6) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C9 C10 1.375(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.380(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.380(6) . ?
C11 C11 1.471(8) 5_566 ?
C12 C13 1.368(6) . ?
C12 H12 0.9300 . ?
C13 H13 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
O1 Mg1 O1 174.70(17) 2 . ?
O1 Mg1 O4 90.92(12) 2 5 ?
O1 Mg1 O4 92.82(12) . 5 ?
O1 Mg1 O4 92.82(12) 2 6_556 ?
O1 Mg1 O4 90.92(12) . 6_556 ?
O4 Mg1 O4 90.41(17) 5 6_556 ?
O1 Mg1 O5 91.66(11) 2 . ?
O1 Mg1 O5 84.72(11) . . ?
O4 Mg1 O5 176.99(11) 5 . ?
O4 Mg1 O5 87.90(11) 6_556 . ?
O1 Mg1 O5 84.72(11) 2 2 ?
O1 Mg1 O5 91.66(11) . 2 ?
O4 Mg1 O5 87.90(11) 5 2 ?
O4 Mg1 O5 176.99(11) 6_556 2 ?
O5 Mg1 O5 93.90(15) . 2 ?
O1 Mg1 Mg2 66.43(9) 2 2 ?
O1 Mg1 Mg2 112.07(9) . 2 ?
O4 Mg1 Mg2 63.29(8) 5 2 ?
O4 Mg1 Mg2 144.82(9) 6_556 2 ?
O5 Mg1 Mg2 119.27(9) . 2 ?
O5 Mg1 Mg2 32.29(7) 2 2 ?
O3 Mg2 O3 180.00(7) 6_556 4 ?
O3 Mg2 O2 87.89(12) 6_556 . ?
O3 Mg2 O2 92.11(12) 4 . ?
O3 Mg2 O2 92.11(12) 6_556 7_556 ?
O3 Mg2 O2 87.89(12) 4 7_556 ?
O2 Mg2 O2 180.0 . 7_556 ?
O3 Mg2 O5 90.44(11) 6_556 . ?
O3 Mg2 O5 89.56(11) 4 . ?
O2 Mg2 O5 94.59(10) . . ?
O2 Mg2 O5 85.41(10) 7_556 . ?
O3 Mg2 O5 89.56(11) 6_556 7_556 ?
O3 Mg2 O5 90.44(11) 4 7_556 ?
O2 Mg2 O5 85.41(10) . 7_556 ?
O2 Mg2 O5 94.59(10) 7_556 7_556 ?
O5 Mg2 O5 180.0 . 7_556 ?
O3 Mg2 Mg1 106.83(8) 6_556 7_556 ?
O3 Mg2 Mg1 73.17(8) 4 7_556 ?
O2 Mg2 Mg1 112.10(8) . 7_556 ?
O2 Mg2 Mg1 67.90(8) 7_556 7_556 ?
O5 Mg2 Mg1 148.23(7) . 7_556 ?
O5 Mg2 Mg1 31.77(7) 7_556 7_556 ?
C7 O1 Mg1 122.5(2) . . ?
C7 O2 Mg2 131.0(3) . . ?
C8 O3 Mg2 127.0(2) . 4_545 ?
C8 O4 Mg1 143.1(3) . 5 ?
N1 O5 Mg1 123.4(2) . . ?
N1 O5 Mg2 119.94(19) . . ?
Mg1 O5 Mg2 115.95(11) . . ?
C13 N1 O5 120.4(3) . . ?
C13 N1 C9 120.5(4) . . ?
O5 N1 C9 119.1(3) . . ?
C6 C1 C2 117.9(4) . . ?
C6 C1 C7 121.4(4) . . ?
C2 C1 C7 120.6(4) . . ?
C1 C2 C3 120.5(4) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C4 C3 C2 120.6(4) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C5 C4 C3 118.4(4) . . ?
C5 C4 C8 122.2(3) . . ?
C3 C4 C8 119.3(4) . . ?
C4 C5 C6 121.5(4) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C5 121.0(4) . . ?
C1 C6 H6 119.5 . . ?
C5 C6 H6 119.5 . . ?
O1 C7 O2 124.5(4) . . ?
O1 C7 C1 117.1(3) . . ?
O2 C7 C1 118.3(3) . . ?
O4 C8 O3 126.0(3) . . ?
O4 C8 C4 116.5(3) . . ?
O3 C8 C4 117.4(3) . . ?
N1 C9 C10 120.7(4) . . ?
N1 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C9 C10 C11 120.3(4) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 116.6(4) . . ?
C12 C11 C11 121.8(5) . 5_566 ?
C10 C11 C11 121.5(5) . 5_566 ?
C13 C12 C11 121.2(4) . . ?
C13 C12 H12 119.4 . . ?
C11 C12 H12 119.4 . . ?
N1 C13 C12 120.7(4) . . ?
N1 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?

_diffrn_measured_fraction_theta_max 0.969
_diffrn_reflns_theta_full        26.36
_diffrn_measured_fraction_theta_full 0.969
_refine_diff_density_max         1.000
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.110


# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.234 0.250 -0.016 527 130 ' '
2 0.734 0.750 -0.016 527 130 ' '
_platon_squeeze_details          
;
;
_database_code_depnum_ccdc_archive 'CCDC 912343'
#######################################################################
#
#                 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_2

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H22 Mg2 N4 O14'
_chemical_formula_sum            'C28 H22 Mg2 N4 O14'
_chemical_formula_weight         687.12

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   c2/c
_symmetry_space_group_name_Hall  -C2yc

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

_cell_length_a                   16.557(2)
_cell_length_b                   18.311(3)
_cell_length_c                   11.9349(17)
_cell_angle_alpha                90.00
_cell_angle_beta                 123.096(2)
_cell_angle_gamma                90.00
_cell_volume                     3031.4(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    2654
_cell_measurement_theta_min      1.84
_cell_measurement_theta_max      25.02

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1416
_exptl_absorpt_coefficient_mu    0.158
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9111
_exptl_absorpt_correction_T_max  0.9758
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      273(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            7475
_diffrn_reflns_av_R_equivalents  0.0541
_diffrn_reflns_av_unetI/netI     0.0659
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.84
_diffrn_reflns_theta_max         25.02
_reflns_number_total             2654
_reflns_number_gt                1779
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL

_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)+(0.1308P)²+1.4295P] 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     SHELXL
_refine_ls_extinction_coef       0.0012(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2654
_refine_ls_number_parameters     261
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0696
_refine_ls_wR_factor_ref         0.2167
_refine_ls_wR_factor_gt          0.1866
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.101
_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 0.0000 0.30224(10) 0.2500 0.0210(5) Uani 1 2 d S . .
Mg2 Mg 0.2500 0.2500 0.5000 0.0209(5) Uani 1 2 d S . .
O1 O 0.08439(17) 0.37990(14) 0.3820(3) 0.0274(7) Uani 1 1 d . . .
O2 O 0.22040(18) 0.34318(15) 0.5686(3) 0.0284(7) Uani 1 1 d . . .
O3 O 0.08595(18) 0.70228(14) 0.6761(3) 0.0252(7) Uani 1 1 d . . .
O4 O 0.23762(18) 0.68646(15) 0.8472(3) 0.0278(7) Uani 1 1 d . . .
O5 O 0.09758(17) 0.22253(14) 0.3883(3) 0.0270(7) Uani 1 1 d . . .
O6 O 0.1625(9) 0.2939(7) 0.7879(12) 0.234(5) Uani 1 1 d DU . .
O7 O 0.1291(7) 0.1619(7) 0.8229(11) 0.203(4) Uani 1 1 d D . .
N1 N 0.0698(2) 0.16090(18) 0.4187(3) 0.0276(9) Uani 1 1 d . . .
N2 N 0.1292(9) 0.2343(7) 0.8439(14) 0.168(4) Uani 1 1 d DU . .
C1 C 0.1627(3) 0.4640(2) 0.5581(4) 0.0266(10) Uani 1 1 d . . .
C2 C 0.2319(3) 0.4785(3) 0.6906(5) 0.0470(14) Uani 1 1 d . . .
H2 H 0.271(4) 0.443(3) 0.745(5) 0.053(15) Uiso 1 1 d . . .
C3 C 0.2350(3) 0.5455(3) 0.7450(5) 0.0488(15) Uani 1 1 d . . .
H3 H 0.281(4) 0.554(3) 0.842(7) 0.077(18) Uiso 1 1 d . . .
C4 C 0.1685(3) 0.5991(2) 0.6709(4) 0.0278(10) Uani 1 1 d . . .
C5 C 0.1001(4) 0.5842(3) 0.5383(5) 0.0407(13) Uani 1 1 d . . .
H5 H 0.073(5) 0.619(4) 0.499(8) 0.10(3) Uiso 1 1 d . . .
C6 C 0.0981(3) 0.5176(3) 0.4840(5) 0.0408(13) Uani 1 1 d . . .
H6 H 0.068(4) 0.507(4) 0.404(7) 0.08(2) Uiso 1 1 d . . .
C7 C 0.1547(3) 0.3900(2) 0.4982(4) 0.0247(9) Uani 1 1 d . . .
C8 C 0.1642(3) 0.6679(2) 0.7360(4) 0.0240(9) Uani 1 1 d . . .
C9 C 0.0960(3) 0.0968(2) 0.3952(4) 0.0288(10) Uani 1 1 d . . .
H9 H 0.144(3) 0.100(2) 0.370(4) 0.029(11) Uiso 1 1 d . . .
C10 C 0.0678(3) 0.0331(3) 0.4244(4) 0.0323(11) Uani 1 1 d . . .
H10 H 0.090(3) -0.009(3) 0.412(5) 0.040(14) Uiso 1 1 d . . .
C11 C 0.0139(3) 0.0345(2) 0.4813(4) 0.0332(11) Uani 1 1 d . . .
C12 C -0.0113(4) 0.1022(3) 0.5026(6) 0.0502(15) Uani 1 1 d . . .
H12 H -0.049(3) 0.111(2) 0.539(4) 0.037(13) Uiso 1 1 d . . .
C13 C 0.0160(3) 0.1650(3) 0.4715(6) 0.0448(13) Uani 1 1 d . . .
H13 H -0.005(4) 0.219(3) 0.477(5) 0.051(14) Uiso 1 1 d . . .
C14 C 0.1566(14) 0.2267(13) 0.9833(19) 0.126(7) Uani 0.50 1 d PDU . .
C14' C 0.0925(12) 0.2495(9) 0.9014(17) 0.087(5) Uani 0.50 1 d PDU . .


_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 O1 2.013(3) . ?
Mg1 O1 2.013(3) 2 ?
Mg1 O3 2.045(3) 5_566 ?
Mg1 O3 2.045(3) 6_565 ?
Mg1 O5 2.134(3) 2 ?
Mg1 O5 2.134(3) . ?
Mg1 C8 2.866(4) 5_566 ?
Mg1 C8 2.866(4) 6_565 ?
Mg1 Mg2 3.6693(6) 2 ?
Mg1 Mg2 3.6693(6) . ?
Mg2 O2 2.064(3) . ?
Mg2 O2 2.064(3) 7_556 ?
Mg2 O4 2.076(3) 4_546 ?
Mg2 O4 2.076(3) 6_565 ?
Mg2 O5 2.174(2) . ?
Mg2 O5 2.174(2) 7_556 ?
Mg2 Mg1 3.6693(6) 7_556 ?
O1 C7 1.245(5) . ?
O2 C7 1.275(4) . ?
O3 C8 1.255(5) . ?
O3 Mg1 2.045(3) 5_566 ?
O4 C8 1.263(5) . ?
O4 Mg2 2.076(3) 4_556 ?
O5 N1 1.342(4) . ?
O6 N2 1.531(12) . ?
O7 N2 1.349(11) . ?
N1 C9 1.334(5) . ?
N1 C13 1.344(6) . ?
N2 C14' 1.170(16) . ?
N2 C14 1.473(16) . ?
C1 C6 1.363(6) . ?
C1 C2 1.381(6) . ?
C1 C7 1.504(6) . ?
C2 C3 1.376(7) . ?
C2 H2 0.90(5) . ?
C3 C4 1.377(6) . ?
C3 H3 0.99(7) . ?
C4 C5 1.380(6) . ?
C4 C8 1.502(6) . ?
C5 C6 1.372(7) . ?
C5 H5 0.77(8) . ?
C6 H6 0.82(7) . ?
C8 Mg1 2.866(4) 5_566 ?
C9 C10 1.371(6) . ?
C9 H9 0.99(4) . ?
C10 C11 1.385(7) . ?
C10 H10 0.90(5) . ?
C11 C12 1.376(7) . ?
C11 C11 1.492(8) 5_556 ?
C12 C13 1.359(7) . ?
C12 H12 0.95(5) . ?
C13 H13 1.06(5) . ?
C14 C14' 1.059(16) . ?

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
O1 Mg1 O1 90.12(16) . 2 ?
O1 Mg1 O3 92.29(11) . 5_566 ?
O1 Mg1 O3 90.98(11) 2 5_566 ?
O1 Mg1 O3 90.98(11) . 6_565 ?
O1 Mg1 O3 92.29(11) 2 6_565 ?
O3 Mg1 O3 175.36(18) 5_566 6_565 ?
O1 Mg1 O5 175.87(11) . 2 ?
O1 Mg1 O5 88.22(10) 2 2 ?
O3 Mg1 O5 83.96(11) 5_566 2 ?
O3 Mg1 O5 92.85(11) 6_565 2 ?
O1 Mg1 O5 88.22(10) . . ?
O1 Mg1 O5 175.87(11) 2 . ?
O3 Mg1 O5 92.85(11) 5_566 . ?
O3 Mg1 O5 83.96(11) 6_565 . ?
O5 Mg1 O5 93.68(15) 2 . ?
O1 Mg1 C8 95.43(11) . 5_566 ?
O1 Mg1 C8 68.65(12) 2 5_566 ?
O3 Mg1 C8 22.60(11) 5_566 5_566 ?
O3 Mg1 C8 159.83(11) 6_565 5_566 ?
O5 Mg1 C8 80.45(10) 2 5_566 ?
O5 Mg1 C8 115.27(11) . 5_566 ?
O1 Mg1 C8 68.65(12) . 6_565 ?
O1 Mg1 C8 95.43(11) 2 6_565 ?
O3 Mg1 C8 159.83(11) 5_566 6_565 ?
O3 Mg1 C8 22.60(11) 6_565 6_565 ?
O5 Mg1 C8 115.27(11) 2 6_565 ?
O5 Mg1 C8 80.45(10) . 6_565 ?
C8 Mg1 C8 158.00(17) 5_566 6_565 ?
O1 Mg1 Mg2 144.42(9) . 2 ?
O1 Mg1 Mg2 63.58(7) 2 2 ?
O3 Mg1 Mg2 66.33(7) 5_566 2 ?
O3 Mg1 Mg2 112.36(7) 6_565 2 ?
O5 Mg1 Mg2 31.92(7) 2 2 ?
O5 Mg1 Mg2 119.48(9) . 2 ?
C8 Mg1 Mg2 54.02(8) 5_566 2 ?
C8 Mg1 Mg2 133.40(8) 6_565 2 ?
O1 Mg1 Mg2 63.58(7) . . ?
O1 Mg1 Mg2 144.42(9) 2 . ?
O3 Mg1 Mg2 112.36(7) 5_566 . ?
O3 Mg1 Mg2 66.33(7) 6_565 . ?
O5 Mg1 Mg2 119.48(9) 2 . ?
O5 Mg1 Mg2 31.92(7) . . ?
C8 Mg1 Mg2 133.40(8) 5_566 . ?
C8 Mg1 Mg2 54.02(8) 6_565 . ?
Mg2 Mg1 Mg2 149.78(5) 2 . ?
O2 Mg2 O2 180.0 . 7_556 ?
O2 Mg2 O4 92.62(11) . 4_546 ?
O2 Mg2 O4 87.38(11) 7_556 4_546 ?
O2 Mg2 O4 87.38(11) . 6_565 ?
O2 Mg2 O4 92.62(11) 7_556 6_565 ?
O4 Mg2 O4 180.0 4_546 6_565 ?
O2 Mg2 O5 89.25(10) . . ?
O2 Mg2 O5 90.75(10) 7_556 . ?
O4 Mg2 O5 86.20(10) 4_546 . ?
O4 Mg2 O5 93.80(10) 6_565 . ?
O2 Mg2 O5 90.75(10) . 7_556 ?
O2 Mg2 O5 89.25(10) 7_556 7_556 ?
O4 Mg2 O5 93.80(10) 4_546 7_556 ?
O4 Mg2 O5 86.20(10) 6_565 7_556 ?
O5 Mg2 O5 180.00(9) . 7_556 ?
O2 Mg2 Mg1 107.44(7) . 7_556 ?
O2 Mg2 Mg1 72.56(7) 7_556 7_556 ?
O4 Mg2 Mg1 67.25(7) 4_546 7_556 ?
O4 Mg2 Mg1 112.75(7) 6_565 7_556 ?
O5 Mg2 Mg1 148.74(7) . 7_556 ?
O5 Mg2 Mg1 31.26(7) 7_556 7_556 ?
O2 Mg2 Mg1 72.56(7) . . ?
O2 Mg2 Mg1 107.44(7) 7_556 . ?
O4 Mg2 Mg1 112.75(7) 4_546 . ?
O4 Mg2 Mg1 67.25(7) 6_565 . ?
O5 Mg2 Mg1 31.26(7) . . ?
O5 Mg2 Mg1 148.74(7) 7_556 . ?
Mg1 Mg2 Mg1 180.0 7_556 . ?
C7 O1 Mg1 143.5(3) . . ?
C7 O2 Mg2 126.6(3) . . ?
C8 O3 Mg1 118.6(3) . 5_566 ?
C8 O4 Mg2 130.6(3) . 4_556 ?
N1 O5 Mg1 123.91(19) . . ?
N1 O5 Mg2 118.95(19) . . ?
Mg1 O5 Mg2 116.82(12) . . ?
C9 N1 O5 119.0(3) . . ?
C9 N1 C13 121.5(4) . . ?
O5 N1 C13 119.5(4) . . ?
C14' N2 O7 113.2(14) . . ?
C14' N2 C14 45.5(9) . . ?
O7 N2 C14 94.9(15) . . ?
C14' N2 O6 120.9(15) . . ?
O7 N2 O6 125.6(11) . . ?
C14 N2 O6 126.8(13) . . ?
C6 C1 C2 118.1(4) . . ?
C6 C1 C7 120.4(4) . . ?
C2 C1 C7 121.4(4) . . ?
C3 C2 C1 120.4(4) . . ?
C3 C2 H2 119(3) . . ?
C1 C2 H2 121(3) . . ?
C2 C3 C4 121.5(4) . . ?
C2 C3 H3 119(4) . . ?
C4 C3 H3 119(4) . . ?
C3 C4 C5 117.6(4) . . ?
C3 C4 C8 120.8(4) . . ?
C5 C4 C8 121.3(4) . . ?
C6 C5 C4 120.7(5) . . ?
C6 C5 H5 126(6) . . ?
C4 C5 H5 112(6) . . ?
C1 C6 C5 121.7(4) . . ?
C1 C6 H6 110(5) . . ?
C5 C6 H6 127(5) . . ?
O1 C7 O2 125.2(4) . . ?
O1 C7 C1 116.7(3) . . ?
O2 C7 C1 118.1(3) . . ?
O3 C8 O4 124.5(4) . . ?
O3 C8 C4 116.9(3) . . ?
O4 C8 C4 118.7(3) . . ?
O3 C8 Mg1 38.78(18) . 5_566 ?
O4 C8 Mg1 106.6(3) . 5_566 ?
C4 C8 Mg1 120.3(2) . 5_566 ?
N1 C9 C10 120.0(4) . . ?
N1 C9 H9 115(2) . . ?
C10 C9 H9 124(2) . . ?
C9 C10 C11 120.6(5) . . ?
C9 C10 H10 118(3) . . ?
C11 C10 H10 122(3) . . ?
C12 C11 C10 116.6(4) . . ?
C12 C11 C11 122.2(5) . 5_556 ?
C10 C11 C11 121.1(5) . 5_556 ?
C13 C12 C11 122.2(5) . . ?
C13 C12 H12 112(3) . . ?
C11 C12 H12 126(3) . . ?
N1 C13 C12 119.0(5) . . ?
N1 C13 H13 114(3) . . ?
C12 C13 H13 127(3) . . ?
C14' C14 N2 52.0(11) . . ?
C14 C14' N2 82.5(14) . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.815
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.090
_database_code_depnum_ccdc_archive 'CCDC 912344'
#######################################################################
#
#                 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_2'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C32 H30 Mg2 N4 O12'
_chemical_formula_sum            'C32 H30 Mg2 N4 O12'
_chemical_formula_weight         711.22

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   c2/c
_symmetry_space_group_name_Hall  -C2yc

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

_cell_length_a                   18.0541(16)
_cell_length_b                   17.2527(14)
_cell_length_c                   13.4128(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 129.2740(10)
_cell_angle_gamma                90.00
_cell_volume                     3234.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    2874
_cell_measurement_theta_min      1.94
_cell_measurement_theta_max      25.16

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1480
_exptl_absorpt_coefficient_mu    0.147
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9231
_exptl_absorpt_correction_T_max  0.9853
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      273(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            8201
_diffrn_reflns_av_R_equivalents  0.0285
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.94
_diffrn_reflns_theta_max         25.16
_reflns_number_total             2874
_reflns_number_gt                2417
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL

_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)+(0.1187P)²+10.1402P] 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         2874
_refine_ls_number_parameters     260
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0713
_refine_ls_R_factor_gt           0.0631
_refine_ls_wR_factor_ref         0.1962
_refine_ls_wR_factor_gt          0.1862
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.089
_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 0.0000 0.30499(7) 0.2500 0.0126(4) Uani 1 2 d S . .
Mg2 Mg 0.2500 0.2500 0.5000 0.0120(4) Uani 1 2 d S . .
O1 O 0.07549(15) 0.29957(11) 0.18533(19) 0.0164(5) Uani 1 1 d . . .
O2 O 0.22992(15) 0.31351(12) 0.35459(19) 0.0172(5) Uani 1 1 d . . .
O3 O 0.08841(15) 0.61257(12) -0.1201(2) 0.0184(5) Uani 1 1 d . . .
O4 O 0.23029(14) 0.64939(11) 0.06227(19) 0.0168(5) Uani 1 1 d . . .
O5 O 0.09995(14) 0.22088(12) 0.38967(19) 0.0168(5) Uani 1 1 d . . .
O6 O 0.1333(4) 0.1465(3) -0.0879(6) 0.0987(16) Uani 1 1 d . . .
N1 N 0.07411(17) 0.16020(14) 0.4228(2) 0.0166(6) Uani 1 1 d . . .
N2 N 0.2773(4) 0.1641(4) 0.1146(5) 0.0809(15) Uani 1 1 d U . .
C1 C 0.1615(2) 0.39827(17) 0.1772(3) 0.0183(7) Uani 1 1 d . . .
C2 C 0.0862(3) 0.4143(2) 0.0497(3) 0.0287(8) Uani 1 1 d . . .
H2 H 0.037(3) 0.382(2) 0.010(4) 0.031(10) Uiso 1 1 d . . .
C3 C 0.0875(3) 0.4792(2) -0.0095(3) 0.0292(8) Uani 1 1 d . . .
H3 H 0.037(3) 0.493(2) -0.097(4) 0.032(10) Uiso 1 1 d . . .
C4 C 0.1643(2) 0.52976(17) 0.0584(3) 0.0176(7) Uani 1 1 d . . .
C5 C 0.2401(2) 0.5136(2) 0.1857(3) 0.0281(8) Uani 1 1 d . . .
H5 H 0.291(3) 0.552(2) 0.230(4) 0.039(11) Uiso 1 1 d . . .
C6 C 0.2390(2) 0.4479(2) 0.2439(3) 0.0290(8) Uani 1 1 d . . .
H6 H 0.286(4) 0.443(3) 0.333(5) 0.058(14) Uiso 1 1 d . . .
C7 C 0.1560(2) 0.33147(17) 0.2448(3) 0.0155(6) Uani 1 1 d . . .
C8 C 0.1607(2) 0.60342(17) -0.0052(3) 0.0164(6) Uani 1 1 d . . .
C9 C 0.0367(2) 0.1714(2) 0.4815(4) 0.0262(8) Uani 1 1 d . . .
H9 H 0.035(3) 0.224(3) 0.496(4) 0.033(10) Uiso 1 1 d . . .
C10 C 0.0071(3) 0.1088(2) 0.5121(4) 0.0287(8) Uani 1 1 d . . .
H10 H -0.021(3) 0.120(3) 0.553(4) 0.043(12) Uiso 1 1 d . . .
C11 C 0.0155(2) 0.03399(18) 0.4835(3) 0.0197(7) Uani 1 1 d . . .
C12 C 0.0572(2) 0.02505(19) 0.4253(3) 0.0230(7) Uani 1 1 d . . .
H12 H 0.069(3) -0.022(2) 0.404(4) 0.024(9) Uiso 1 1 d . . .
C13 C 0.0867(2) 0.08861(18) 0.3971(3) 0.0212(7) Uani 1 1 d . . .
H13 H 0.119(3) 0.086(2) 0.364(4) 0.024(9) Uiso 1 1 d . . .
C14 C 0.2223(6) 0.1334(4) -0.0031(7) 0.0843(19) Uani 1 1 d . . .
H14 H 0.2509 0.1003 -0.0246 0.080 Uiso 1 1 calc . . .
C15 C 0.2449(7) 0.2142(4) 0.1575(8) 0.099(2) Uani 1 1 d . . .
H15A H 0.2968 0.2289 0.2446 0.080 Uiso 1 1 calc . . .
H15B H 0.1958 0.1896 0.1543 0.080 Uiso 1 1 calc . . .
H15C H 0.2192 0.2595 0.1038 0.080 Uiso 1 1 calc . . .
C16 C 0.3741(8) 0.1417(8) 0.2025(11) 0.150(4) Uani 1 1 d U . .
H16A H 0.4040 0.1671 0.2835 0.100 Uiso 1 1 calc . . .
H16B H 0.4062 0.1561 0.1693 0.100 Uiso 1 1 calc . . .
H16C H 0.3780 0.0865 0.2146 0.100 Uiso 1 1 calc . . .


_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 O3 2.021(2) 6_566 ?
Mg1 O3 2.021(2) 5_565 ?
Mg1 O1 2.029(2) 2 ?
Mg1 O1 2.029(2) . ?
Mg1 O5 2.143(2) 2 ?
Mg1 O5 2.143(2) . ?
Mg1 Mg2 3.6544(4) 2 ?
Mg1 Mg2 3.6544(4) . ?
Mg2 O4 2.0526(19) 6_566 ?
Mg2 O4 2.0526(19) 4_545 ?
Mg2 O2 2.059(2) 7_556 ?
Mg2 O2 2.059(2) . ?
Mg2 O5 2.169(2) 7_556 ?
Mg2 O5 2.169(2) . ?
Mg2 Mg1 3.6544(4) 7_556 ?
O1 C7 1.258(4) . ?
O2 C7 1.248(4) . ?
O3 C8 1.247(4) . ?
O3 Mg1 2.021(2) 5_565 ?
O4 C8 1.260(4) . ?
O4 Mg2 2.0526(19) 4 ?
O5 N1 1.332(3) . ?
O6 C14 1.270(9) . ?
N1 C9 1.336(4) . ?
N1 C13 1.340(4) . ?
N2 C14 1.332(9) . ?
N2 C15 1.359(8) . ?
N2 C16 1.409(11) . ?
C1 C6 1.380(5) . ?
C1 C2 1.380(5) . ?
C1 C7 1.508(4) . ?
C2 C3 1.381(5) . ?
C2 H2 0.88(4) . ?
C3 C4 1.384(5) . ?
C3 H3 0.96(4) . ?
C4 C5 1.382(4) . ?
C4 C8 1.509(4) . ?
C5 C6 1.383(5) . ?
C5 H5 0.97(4) . ?
C6 H6 0.94(6) . ?
C9 C10 1.378(5) . ?
C9 H9 0.93(4) . ?
C10 C11 1.381(5) . ?
C10 H10 0.97(5) . ?
C11 C12 1.395(5) . ?
C11 C11 1.482(6) 5_556 ?
C12 C13 1.373(4) . ?
C12 H12 0.92(4) . ?
C13 H13 0.94(4) . ?
C14 H14 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?

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
O3 Mg1 O3 90.57(13) 6_566 5_565 ?
O3 Mg1 O1 92.37(9) 6_566 2 ?
O3 Mg1 O1 91.35(9) 5_565 2 ?
O3 Mg1 O1 91.35(9) 6_566 . ?
O3 Mg1 O1 92.37(9) 5_565 . ?
O1 Mg1 O1 174.72(13) 2 . ?
O3 Mg1 O5 176.97(9) 6_566 2 ?
O3 Mg1 O5 87.39(8) 5_565 2 ?
O1 Mg1 O5 85.46(8) 2 2 ?
O1 Mg1 O5 90.96(8) . 2 ?
O3 Mg1 O5 87.39(8) 6_566 . ?
O3 Mg1 O5 176.97(9) 5_565 . ?
O1 Mg1 O5 90.97(8) 2 . ?
O1 Mg1 O5 85.46(8) . . ?
O5 Mg1 O5 94.74(12) 2 . ?
O3 Mg1 Mg2 144.72(7) 6_566 2 ?
O3 Mg1 Mg2 63.19(6) 5_565 2 ?
O1 Mg1 Mg2 66.83(6) 2 2 ?
O1 Mg1 Mg2 111.69(6) . 2 ?
O5 Mg1 Mg2 32.28(5) 2 2 ?
O5 Mg1 Mg2 119.59(7) . 2 ?
O3 Mg1 Mg2 63.19(6) 6_566 . ?
O3 Mg1 Mg2 144.72(7) 5_565 . ?
O1 Mg1 Mg2 111.69(6) 2 . ?
O1 Mg1 Mg2 66.83(6) . . ?
O5 Mg1 Mg2 119.59(7) 2 . ?
O5 Mg1 Mg2 32.28(5) . . ?
Mg2 Mg1 Mg2 149.91(4) 2 . ?
O4 Mg2 O4 180.0 6_566 4_545 ?
O4 Mg2 O2 92.09(8) 6_566 7_556 ?
O4 Mg2 O2 87.91(8) 4_545 7_556 ?
O4 Mg2 O2 87.91(8) 6_566 . ?
O4 Mg2 O2 92.09(8) 4_545 . ?
O2 Mg2 O2 180.0 7_556 . ?
O4 Mg2 O5 89.42(8) 6_566 7_556 ?
O4 Mg2 O5 90.58(8) 4_545 7_556 ?
O2 Mg2 O5 94.71(8) 7_556 7_556 ?
O2 Mg2 O5 85.29(8) . 7_556 ?
O4 Mg2 O5 90.58(8) 6_566 . ?
O4 Mg2 O5 89.42(8) 4_545 . ?
O2 Mg2 O5 85.29(8) 7_556 . ?
O2 Mg2 O5 94.71(8) . . ?
O5 Mg2 O5 180.00(8) 7_556 . ?
O4 Mg2 Mg1 106.12(6) 6_566 7_556 ?
O4 Mg2 Mg1 73.88(6) 4_545 7_556 ?
O2 Mg2 Mg1 67.55(6) 7_556 7_556 ?
O2 Mg2 Mg1 112.45(6) . 7_556 ?
O5 Mg2 Mg1 31.84(5) 7_556 7_556 ?
O5 Mg2 Mg1 148.16(5) . 7_556 ?
O4 Mg2 Mg1 73.88(6) 6_566 . ?
O4 Mg2 Mg1 106.12(6) 4_545 . ?
O2 Mg2 Mg1 112.45(6) 7_556 . ?
O2 Mg2 Mg1 67.55(6) . . ?
O5 Mg2 Mg1 148.16(5) 7_556 . ?
O5 Mg2 Mg1 31.84(5) . . ?
Mg1 Mg2 Mg1 180.0 7_556 . ?
C7 O1 Mg1 121.86(18) . . ?
C7 O2 Mg2 131.70(19) . . ?
C8 O3 Mg1 142.34(19) . 5_565 ?
C8 O4 Mg2 126.22(18) . 4 ?
N1 O5 Mg1 123.03(16) . . ?
N1 O5 Mg2 120.29(16) . . ?
Mg1 O5 Mg2 115.87(9) . . ?
O5 N1 C9 119.8(3) . . ?
O5 N1 C13 119.1(2) . . ?
C9 N1 C13 121.0(3) . . ?
C14 N2 C15 123.9(7) . . ?
C14 N2 C16 118.8(7) . . ?
C15 N2 C16 117.3(7) . . ?
C6 C1 C2 118.6(3) . . ?
C6 C1 C7 120.6(3) . . ?
C2 C1 C7 120.6(3) . . ?
C1 C2 C3 120.8(3) . . ?
C1 C2 H2 116(3) . . ?
C3 C2 H2 123(3) . . ?
C2 C3 C4 120.5(3) . . ?
C2 C3 H3 125(2) . . ?
C4 C3 H3 115(2) . . ?
C5 C4 C3 118.8(3) . . ?
C5 C4 C8 121.6(3) . . ?
C3 C4 C8 119.5(3) . . ?
C4 C5 C6 120.4(3) . . ?
C4 C5 H5 115(3) . . ?
C6 C5 H5 124(3) . . ?
C1 C6 C5 120.9(3) . . ?
C1 C6 H6 119(3) . . ?
C5 C6 H6 119(3) . . ?
O2 C7 O1 125.6(3) . . ?
O2 C7 C1 118.1(3) . . ?
O1 C7 C1 116.3(3) . . ?
O3 C8 O4 126.6(3) . . ?
O3 C8 C4 116.2(3) . . ?
O4 C8 C4 117.2(3) . . ?
N1 C9 C10 119.9(3) . . ?
N1 C9 H9 111(3) . . ?
C10 C9 H9 129(3) . . ?
C9 C10 C11 121.2(3) . . ?
C9 C10 H10 117(3) . . ?
C11 C10 H10 122(3) . . ?
C10 C11 C12 116.9(3) . . ?
C10 C11 C11 121.9(4) . 5_556 ?
C12 C11 C11 121.3(4) . 5_556 ?
C13 C12 C11 120.5(3) . . ?
C13 C12 H12 114(2) . . ?
C11 C12 H12 125(2) . . ?
N1 C13 C12 120.5(3) . . ?
N1 C13 H13 115(2) . . ?
C12 C13 H13 125(2) . . ?
O6 C14 N2 124.2(6) . . ?
O6 C14 H14 117.9 . . ?
N2 C14 H14 117.9 . . ?
N2 C15 H15A 109.5 . . ?
N2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.989
_diffrn_reflns_theta_full        25.16
_diffrn_measured_fraction_theta_full 0.989
_refine_diff_density_max         0.855
_refine_diff_density_min         -0.582
_refine_diff_density_rms         0.099
_database_code_depnum_ccdc_archive 'CCDC 912345'
#######################################################################
#
#                 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_3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C30 H26 Mg2 N4 O14'
_chemical_formula_sum            'C30 H26 Mg2 N4 O14'
_chemical_formula_weight         715.17

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   c2/c
_symmetry_space_group_name_Hall  -C2yc

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

_cell_length_a                   17.3288(19)
_cell_length_b                   17.7491(19)
_cell_length_c                   12.8570(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 126.530(2)
_cell_angle_gamma                90.00
_cell_volume                     3177.6(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    2805
_cell_measurement_theta_min      1.98
_cell_measurement_theta_max      25.07

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.19
_exptl_crystal_density_meas      none
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1480
_exptl_absorpt_coefficient_mu    0.154
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9138
_exptl_absorpt_correction_T_max  0.9862
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      273(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            7844
_diffrn_reflns_av_R_equivalents  0.0458
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.98
_diffrn_reflns_theta_max         25.07
_reflns_number_total             2805
_reflns_number_gt                1996
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL

_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)+(0.0955P)²+5.8732P] 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         2805
_refine_ls_number_parameters     238
_refine_ls_number_restraints     27
_refine_ls_R_factor_all          0.0883
_refine_ls_R_factor_gt           0.0614
_refine_ls_wR_factor_ref         0.1804
_refine_ls_wR_factor_gt          0.1588
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.089
_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 0.2500 0.2500 0.5000 0.0188(4) Uani 1 2 d S . .
Mg2 Mg 0.5000 0.19483(8) 0.7500 0.0193(4) Uani 1 2 d S . .
O1 O 0.27454(17) 0.15291(13) 0.4371(2) 0.0249(6) Uani 1 1 d . . .
O2 O 0.41385(18) 0.11508(13) 0.6193(2) 0.0268(6) Uani 1 1 d . . .
O3 O 0.26395(17) -0.18616(13) 0.1467(2) 0.0242(6) Uani 1 1 d . . .
O4 O 0.41793(18) -0.20070(13) 0.3141(2) 0.0238(6) Uani 1 1 d . . .
O5 O 0.40262(17) 0.27875(12) 0.6132(2) 0.0241(6) Uani 1 1 d . . .
O6' O 0.6564(17) 0.3662(9) 0.4164(15) 0.126(12) Uani 0.20 1 d PDU . .
O6 O 0.6052(8) 0.3668(5) 0.3181(10) 0.138(3) Uani 0.80 1 d PDU . .
O7 O 0.6000(6) 0.2630(4) 0.4115(8) 0.159(3) Uani 1 1 d U . .
N1 N 0.4301(2) 0.33944(16) 0.5826(3) 0.0231(7) Uani 1 1 d . . .
N2 N 0.6246(6) 0.2929(5) 0.3487(8) 0.117(2) Uani 1 1 d DU . .
C1 C 0.3350(3) 0.03140(19) 0.4427(3) 0.0235(8) Uani 1 1 d . . .
C2 C 0.4071(3) -0.0213(2) 0.5110(4) 0.0431(12) Uani 1 1 d . . .
H2 H 0.4567 -0.0128 0.5978 0.080 Uiso 1 1 calc . . .
C3 C 0.4066(3) -0.0865(2) 0.4520(4) 0.0409(11) Uani 1 1 d . . .
H3 H 0.4564 -0.1210 0.4991 0.080 Uiso 1 1 calc . . .
C4 C 0.3330(3) -0.10102(19) 0.3244(3) 0.0232(8) Uani 1 1 d . . .
C5 C 0.2587(3) -0.0500(2) 0.2571(4) 0.0381(10) Uani 1 1 d . . .
H5 H 0.2071 -0.0603 0.1720 0.080 Uiso 1 1 calc . . .
C6 C 0.2603(3) 0.0165(2) 0.3152(4) 0.0351(10) Uani 1 1 d . . .
H6 H 0.2107 0.0512 0.2680 0.080 Uiso 1 1 calc . . .
C7 C 0.3417(3) 0.10570(19) 0.5049(3) 0.0222(8) Uani 1 1 d . . .
C8 C 0.3375(3) -0.16806(19) 0.2562(3) 0.0211(8) Uani 1 1 d . . .
C9 C 0.4785(3) 0.3320(2) 0.5320(4) 0.0371(10) Uani 1 1 d . . .
H9 H 0.4933 0.2842 0.5190 0.080 Uiso 1 1 calc . . .
C10 C 0.5063(3) 0.3940(2) 0.4993(5) 0.0388(11) Uani 1 1 d . . .
H10 H 0.5392 0.3879 0.4633 0.080 Uiso 1 1 calc . . .
C11 C 0.4862(3) 0.4660(2) 0.5188(3) 0.0265(9) Uani 1 1 d . . .
C12 C 0.4368(3) 0.4713(2) 0.5726(4) 0.0304(9) Uani 1 1 d . . .
H12 H 0.4223 0.5186 0.5882 0.080 Uiso 1 1 calc . . .
C13 C 0.4089(3) 0.4074(2) 0.6033(4) 0.0295(9) Uani 1 1 d . . .
H13 H 0.3752 0.4117 0.6385 0.080 Uiso 1 1 calc . . .
C14 C 0.6627(9) 0.2520(8) 0.2957(10) 0.143(4) Uani 1 1 d . . .
H14A H 0.6315 0.2695 0.2076 0.150 Uiso 1 1 calc . . .
H14B H 0.7302 0.2647 0.3440 0.150 Uiso 1 1 calc . . .
C15 C 0.6551(10) 0.1743(8) 0.2924(11) 0.182(6) Uani 1 1 d . . .
H15A H 0.6847 0.1532 0.2553 0.150 Uiso 1 1 calc . . .
H15B H 0.5885 0.1602 0.2408 0.150 Uiso 1 1 calc . . .
H15C H 0.6867 0.1555 0.3789 0.150 Uiso 1 1 calc . . .


_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 O1 2.053(2) 7_556 ?
Mg1 O1 2.053(2) . ?
Mg1 O3 2.087(2) 4 ?
Mg1 O3 2.087(2) 6_556 ?
Mg1 O5 2.189(2) 7_556 ?
Mg1 O5 2.189(2) . ?
Mg1 Mg2 3.6716(5) 7_556 ?
Mg1 Mg2 3.6716(5) . ?
Mg2 O2 2.017(3) . ?
Mg2 O2 2.017(3) 2_656 ?
Mg2 O4 2.027(2) 5_656 ?
Mg2 O4 2.027(2) 6_556 ?
Mg2 O5 2.151(2) 2_656 ?
Mg2 O5 2.151(2) . ?
Mg2 Mg1 3.6716(5) 2_656 ?
O1 C7 1.269(4) . ?
O2 C7 1.251(4) . ?
O3 C8 1.254(4) . ?
O3 Mg1 2.087(2) 4_545 ?
O4 C8 1.264(4) . ?
O4 Mg2 2.027(2) 5_656 ?
O5 N1 1.328(4) . ?
O6' O6 1.025(10) . ?
O6' N2 1.477(10) . ?
O6 N2 1.354(8) . ?
O7 N2 1.235(8) . ?
N1 C13 1.333(5) . ?
N1 C9 1.339(5) . ?
N2 C14 1.401(11) . ?
C1 C2 1.378(5) . ?
C1 C6 1.381(5) . ?
C1 C7 1.510(5) . ?
C2 C3 1.381(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.376(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.378(5) . ?
C4 C8 1.507(5) . ?
C5 C6 1.389(5) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C9 C10 1.364(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.385(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.388(6) . ?
C11 C11 1.481(7) 5_666 ?
C12 C13 1.380(5) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.385(16) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?

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
O1 Mg1 O1 180.0 7_556 . ?
O1 Mg1 O3 87.73(10) 7_556 4 ?
O1 Mg1 O3 92.27(10) . 4 ?
O1 Mg1 O3 92.27(10) 7_556 6_556 ?
O1 Mg1 O3 87.73(10) . 6_556 ?
O3 Mg1 O3 180.00(11) 4 6_556 ?
O1 Mg1 O5 90.34(9) 7_556 7_556 ?
O1 Mg1 O5 89.66(9) . 7_556 ?
O3 Mg1 O5 94.69(9) 4 7_556 ?
O3 Mg1 O5 85.31(9) 6_556 7_556 ?
O1 Mg1 O5 89.66(9) 7_556 . ?
O1 Mg1 O5 90.34(9) . . ?
O3 Mg1 O5 85.31(9) 4 . ?
O3 Mg1 O5 94.69(9) 6_556 . ?
O5 Mg1 O5 180.00(9) 7_556 . ?
O1 Mg1 Mg2 73.01(7) 7_556 7_556 ?
O1 Mg1 Mg2 106.99(7) . 7_556 ?
O3 Mg1 Mg2 67.82(7) 4 7_556 ?
O3 Mg1 Mg2 112.18(7) 6_556 7_556 ?
O5 Mg1 Mg2 31.91(6) 7_556 7_556 ?
O5 Mg1 Mg2 148.09(6) . 7_556 ?
O1 Mg1 Mg2 106.99(7) 7_556 . ?
O1 Mg1 Mg2 73.01(7) . . ?
O3 Mg1 Mg2 112.18(7) 4 . ?
O3 Mg1 Mg2 67.82(7) 6_556 . ?
O5 Mg1 Mg2 148.09(6) 7_556 . ?
O5 Mg1 Mg2 31.91(6) . . ?
Mg2 Mg1 Mg2 180.0 7_556 . ?
O2 Mg2 O2 90.88(15) . 2_656 ?
O2 Mg2 O4 92.73(10) . 5_656 ?
O2 Mg2 O4 91.40(10) 2_656 5_656 ?
O2 Mg2 O4 91.40(10) . 6_556 ?
O2 Mg2 O4 92.73(10) 2_656 6_556 ?
O4 Mg2 O4 174.11(15) 5_656 6_556 ?
O2 Mg2 O5 176.81(10) . 2_656 ?
O2 Mg2 O5 88.47(9) 2_656 2_656 ?
O4 Mg2 O5 84.16(10) 5_656 2_656 ?
O4 Mg2 O5 91.75(10) 6_556 2_656 ?
O2 Mg2 O5 88.47(9) . . ?
O2 Mg2 O5 176.81(10) 2_656 . ?
O4 Mg2 O5 91.75(10) 5_656 . ?
O4 Mg2 O5 84.16(10) 6_556 . ?
O5 Mg2 O5 92.35(14) 2_656 . ?
O2 Mg2 Mg1 144.97(8) . 2_656 ?
O2 Mg2 Mg1 63.60(7) 2_656 2_656 ?
O4 Mg2 Mg1 66.07(7) 5_656 2_656 ?
O4 Mg2 Mg1 112.22(7) 6_556 2_656 ?
O5 Mg2 Mg1 32.53(6) 2_656 2_656 ?
O5 Mg2 Mg1 118.28(8) . 2_656 ?
O2 Mg2 Mg1 63.60(7) . . ?
O2 Mg2 Mg1 144.97(8) 2_656 . ?
O4 Mg2 Mg1 112.22(7) 5_656 . ?
O4 Mg2 Mg1 66.07(7) 6_556 . ?
O5 Mg2 Mg1 118.28(8) 2_656 . ?
O5 Mg2 Mg1 32.53(6) . . ?
Mg1 Mg2 Mg1 149.07(5) 2_656 . ?
C7 O1 Mg1 127.2(2) . . ?
C7 O2 Mg2 143.0(2) . . ?
C8 O3 Mg1 130.3(2) . 4_545 ?
C8 O4 Mg2 122.1(2) . 5_656 ?
N1 O5 Mg2 123.94(19) . . ?
N1 O5 Mg1 119.80(18) . . ?
Mg2 O5 Mg1 115.56(10) . . ?
O6 O6' N2 62.5(7) . . ?
O6' O6 N2 75.4(8) . . ?
O5 N1 C13 119.0(3) . . ?
O5 N1 C9 120.2(3) . . ?
C13 N1 C9 120.9(3) . . ?
O7 N2 O6 119.0(8) . . ?
O7 N2 C14 122.8(8) . . ?
O6 N2 C14 117.9(9) . . ?
O7 N2 O6' 98.4(13) . . ?
O6 N2 O6' 42.2(5) . . ?
C14 N2 O6' 128.6(15) . . ?
C2 C1 C6 118.7(3) . . ?
C2 C1 C7 120.0(3) . . ?
C6 C1 C7 121.2(3) . . ?
C1 C2 C3 120.8(4) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 H2 119.6 . . ?
C4 C3 C2 120.7(4) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C3 C4 C5 118.8(3) . . ?
C3 C4 C8 120.6(3) . . ?
C5 C4 C8 120.4(3) . . ?
C4 C5 C6 120.6(3) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C1 C6 C5 120.4(3) . . ?
C1 C6 H6 119.8 . . ?
C5 C6 H6 119.8 . . ?
O2 C7 O1 125.9(3) . . ?
O2 C7 C1 116.5(3) . . ?
O1 C7 C1 117.6(3) . . ?
O3 C8 O4 124.8(3) . . ?
O3 C8 C4 119.1(3) . . ?
O4 C8 C4 116.1(3) . . ?
N1 C9 C10 120.5(4) . . ?
N1 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C9 C10 C11 121.1(4) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C12 116.7(3) . . ?
C10 C11 C11 121.9(5) . 5_666 ?
C12 C11 C11 121.5(4) . 5_666 ?
C13 C12 C11 120.7(3) . . ?
C13 C12 H12 119.6 . . ?
C11 C12 H12 119.6 . . ?
N1 C13 C12 120.1(4) . . ?
N1 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C15 C14 N2 117.8(10) . . ?
C15 C14 H14A 107.9 . . ?
N2 C14 H14A 107.9 . . ?
C15 C14 H14B 107.9 . . ?
N2 C14 H14B 107.9 . . ?
H14A C14 H14B 107.2 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.07
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         0.527
_refine_diff_density_min         -0.671
_refine_diff_density_rms         0.079
_database_code_depnum_ccdc_archive 'CCDC 912346'
#######################################################################
#
#                 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_3'

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C32 H30 Mg2 N4 O12'
_chemical_formula_sum            'C32 H30 Mg2 N4 O12'
_chemical_formula_weight         711.22

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   18.1876(15)
_cell_length_b                   17.2441(14)
_cell_length_c                   13.5313(11)
_cell_angle_alpha                90
_cell_angle_beta                 129.5050(10)
_cell_angle_gamma                90
_cell_volume                     3274.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    2911
_cell_measurement_theta_min      1.87
_cell_measurement_theta_max      25.14

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_F_000             1480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.09
_exptl_absorpt_coefficient_mu    0.145
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9228
_exptl_absorpt_correction_T_max  0.9879
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_reflns_number            8283
_diffrn_reflns_av_unetI/netI     0.0473
_diffrn_reflns_av_R_equivalents  0.0422
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         1.871
_diffrn_reflns_theta_max         25.142
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.982
_reflns_number_total             2911
_reflns_number_gt                2242
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1060P)²+11.3596P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2911
_refine_ls_number_parameters     260
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0654
_refine_ls_wR_factor_ref         0.1969
_refine_ls_wR_factor_gt          0.1806
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.074
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.0000 0.19446(8) 0.7500 0.0136(4) Uani 1 2 d S T P . .
Mg2 Mg 0.2500 0.2500 1.0000 0.0135(4) Uani 1 2 d S . P . .
O1 O 0.07536(16) 0.19999(13) 0.6864(2) 0.0180(5) Uani 1 1 d . . . . .
O2 O 0.23031(16) 0.18661(13) 0.8551(2) 0.0191(6) Uani 1 1 d . . . . .
O3 O 0.08853(16) -0.11185(13) 0.3799(2) 0.0201(6) Uani 1 1 d . . . . .
O4 O 0.23045(16) -0.14887(13) 0.5614(2) 0.0191(6) Uani 1 1 d . . . . .
O5 O 0.09975(16) 0.27907(13) 0.8893(2) 0.0183(5) Uani 1 1 d . . . . .
O6 O 0.3643(4) 0.1471(4) 0.5831(7) 0.114(2) Uani 1 1 d . . . . .
N1 N 0.07407(19) 0.33990(16) 0.9228(3) 0.0186(7) Uani 1 1 d . . . . .
N2 N 0.2213(4) 0.1627(4) 0.3823(6) 0.0889(18) Uani 1 1 d . . . . .
C1 C 0.1619(2) 0.10229(19) 0.6775(3) 0.0190(7) Uani 1 1 d . . . . .
C2 C 0.2399(3) 0.0532(2) 0.7437(4) 0.0318(9) Uani 1 1 d . . . . .
H2 H 0.295(5) 0.071(4) 0.841(7) 0.085(19) Uiso 1 1 d . . . . .
C3 C 0.2405(3) -0.0128(2) 0.6844(4) 0.0322(10) Uani 1 1 d . . . . .
H3 H 0.290(3) -0.047(3) 0.725(4) 0.037(12) Uiso 1 1 d . . . . .
C4 C 0.1647(2) -0.02907(19) 0.5586(3) 0.0181(7) Uani 1 1 d . . . . .
C5 C 0.0875(3) 0.0215(2) 0.4913(4) 0.0294(9) Uani 1 1 d . . . . .
H5 H 0.035(3) 0.009(2) 0.407(5) 0.032(11) Uiso 1 1 d . . . . .
C6 C 0.0864(3) 0.0860(2) 0.5508(4) 0.0297(9) Uani 1 1 d . . . . .
H6 H 0.040(3) 0.120(2) 0.513(4) 0.029(11) Uiso 1 1 d . . . . .
C7 C 0.1563(2) 0.16831(19) 0.7451(3) 0.0169(7) Uani 1 1 d . . . . .
C8 C 0.1609(2) -0.10257(19) 0.4944(3) 0.0172(7) Uani 1 1 d . . . . .
C9 C 0.0862(3) 0.4118(2) 0.8976(3) 0.0229(8) Uani 1 1 d . . . . .
H9 H 0.111(3) 0.416(3) 0.863(4) 0.034(12) Uiso 1 1 d . . . . .
C10 C 0.0567(3) 0.4751(2) 0.9256(4) 0.0253(8) Uani 1 1 d . . . . .
H10 H 0.072(3) 0.519(3) 0.912(5) 0.039(13) Uiso 1 1 d . . . . .
C11 C 0.0153(2) 0.4661(2) 0.9830(3) 0.0216(8) Uani 1 1 d . . . . .
C12 C 0.0068(3) 0.3907(2) 1.0111(4) 0.0304(9) Uani 1 1 d . . . . .
H12 H -0.023(4) 0.378(3) 1.047(5) 0.051(14) Uiso 1 1 d . . . . .
C13 C 0.0364(3) 0.3283(2) 0.9803(4) 0.0285(9) Uani 1 1 d . . . . .
H13 H 0.030(3) 0.277(3) 0.991(4) 0.030(11) Uiso 1 1 d . . . . .
C14 C 0.2778(7) 0.1317(5) 0.5007(9) 0.098(2) Uani 1 1 d . . . . .
H14 H 0.2509 0.0969 0.5221 0.080 Uiso 1 1 calc . U . . .
C15 C 0.2521(9) 0.2123(6) 0.3398(12) 0.133(4) Uani 1 1 d . . . . .
H15A H 0.1997 0.2276 0.2538 0.120 Uiso 1 1 calc . U . . .
H15B H 0.3001 0.1876 0.3411 0.120 Uiso 1 1 calc . U . . .
H15C H 0.2787 0.2572 0.3941 0.120 Uiso 1 1 calc . U . . .
C16 C 0.1307(10) 0.1325(10) 0.2993(14) 0.181(5) Uani 1 1 d . U . . .
H16A H 0.1215 0.0959 0.3441 0.140 Uiso 1 1 calc . U . . .
H16B H 0.1224 0.1069 0.2299 0.140 Uiso 1 1 calc . U . . .
H16C H 0.0850 0.1736 0.2662 0.140 Uiso 1 1 calc . U . . .


_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 O3 2.028(2) 5_556 ?
Mg1 O3 2.028(2) 6_556 ?
Mg1 O1 2.032(2) . ?
Mg1 O1 2.032(2) 2_556 ?
Mg1 O5 2.150(2) . ?
Mg1 O5 2.150(2) 2_556 ?
Mg1 Mg2 3.6695(5) . ?
Mg1 Mg2 3.6695(5) 2_556 ?
Mg2 O4 2.058(2) 6_556 ?
Mg2 O4 2.058(2) 4_556 ?
Mg2 O2 2.067(2) 7_557 ?
Mg2 O2 2.067(2) . ?
Mg2 O5 2.180(2) 7_557 ?
Mg2 O5 2.180(2) . ?
Mg2 Mg1 3.6695(5) 7_557 ?
O1 C7 1.268(4) . ?
O2 C7 1.256(4) . ?
O3 C8 1.251(4) . ?
O3 Mg1 2.028(2) 5_556 ?
O4 C8 1.265(4) . ?
O4 Mg2 2.058(2) 4_546 ?
O5 N1 1.339(3) . ?
O6 C14 1.247(10) . ?
N1 C13 1.341(5) . ?
N1 C9 1.341(5) . ?
N2 C15 1.336(10) . ?
N2 C14 1.347(10) . ?
N2 C16 1.376(14) . ?
C1 C6 1.381(5) . ?
C1 C2 1.385(5) . ?
C1 C7 1.504(5) . ?
C2 C3 1.396(5) . ?
C2 H2 1.08(7) . ?
C3 C4 1.376(5) . ?
C3 H3 0.92(5) . ?
C4 C5 1.391(5) . ?
C4 C8 1.513(5) . ?
C5 C6 1.381(5) . ?
C5 H5 0.93(5) . ?
C6 H6 0.87(4) . ?
C9 C10 1.371(5) . ?
C9 H9 0.84(5) . ?
C10 C11 1.392(5) . ?
C10 H10 0.87(5) . ?
C11 C12 1.390(5) . ?
C11 C11 1.490(7) 5_567 ?
C12 C13 1.381(5) . ?
C12 H12 0.96(5) . ?
C13 H13 0.92(4) . ?
C14 H14 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?

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
O3 Mg1 O3 90.72(14) 5_556 6_556 ?
O3 Mg1 O1 92.48(10) 5_556 . ?
O3 Mg1 O1 91.30(10) 6_556 . ?
O3 Mg1 O1 91.30(10) 5_556 2_556 ?
O3 Mg1 O1 92.48(10) 6_556 2_556 ?
O1 Mg1 O1 174.62(15) . 2_556 ?
O3 Mg1 O5 177.11(10) 5_556 . ?
O3 Mg1 O5 87.42(9) 6_556 . ?
O1 Mg1 O5 85.35(9) . . ?
O1 Mg1 O5 90.99(9) 2_556 . ?
O3 Mg1 O5 87.42(9) 5_556 2_556 ?
O3 Mg1 O5 177.11(9) 6_556 2_556 ?
O1 Mg1 O5 91.00(9) . 2_556 ?
O1 Mg1 O5 85.35(9) 2_556 2_556 ?
O5 Mg1 O5 94.52(14) . 2_556 ?
O3 Mg1 Mg2 144.83(8) 5_556 . ?
O3 Mg1 Mg2 63.21(6) 6_556 . ?
O1 Mg1 Mg2 66.68(7) . . ?
O1 Mg1 Mg2 111.80(7) 2_556 . ?
O5 Mg1 Mg2 32.32(6) . . ?
O5 Mg1 Mg2 119.40(8) 2_556 . ?
O3 Mg1 Mg2 63.21(6) 5_556 2_556 ?
O3 Mg1 Mg2 144.83(8) 6_556 2_556 ?
O1 Mg1 Mg2 111.80(7) . 2_556 ?
O1 Mg1 Mg2 66.68(7) 2_556 2_556 ?
O5 Mg1 Mg2 119.39(8) . 2_556 ?
O5 Mg1 Mg2 32.32(6) 2_556 2_556 ?
Mg2 Mg1 Mg2 149.74(4) . 2_556 ?
O4 Mg2 O4 180.0 6_556 4_556 ?
O4 Mg2 O2 92.03(9) 6_556 7_557 ?
O4 Mg2 O2 87.97(9) 4_556 7_557 ?
O4 Mg2 O2 87.97(9) 6_556 . ?
O4 Mg2 O2 92.03(9) 4_556 . ?
O2 Mg2 O2 180.0 7_557 . ?
O4 Mg2 O5 89.46(9) 6_556 7_557 ?
O4 Mg2 O5 90.54(9) 4_556 7_557 ?
O2 Mg2 O5 94.85(8) 7_557 7_557 ?
O2 Mg2 O5 85.15(8) . 7_557 ?
O4 Mg2 O5 90.54(9) 6_556 . ?
O4 Mg2 O5 89.46(9) 4_556 . ?
O2 Mg2 O5 85.15(8) 7_557 . ?
O2 Mg2 O5 94.85(8) . . ?
O5 Mg2 O5 180.00(9) 7_557 . ?
O4 Mg2 Mg1 106.26(7) 6_556 7_557 ?
O4 Mg2 Mg1 73.74(7) 4_556 7_557 ?
O2 Mg2 Mg1 67.80(6) 7_557 7_557 ?
O2 Mg2 Mg1 112.20(6) . 7_557 ?
O5 Mg2 Mg1 31.81(6) 7_557 7_557 ?
O5 Mg2 Mg1 148.19(6) . 7_557 ?
O4 Mg2 Mg1 73.74(7) 6_556 . ?
O4 Mg2 Mg1 106.26(7) 4_556 . ?
O2 Mg2 Mg1 112.20(6) 7_557 . ?
O2 Mg2 Mg1 67.80(6) . . ?
O5 Mg2 Mg1 148.19(6) 7_557 . ?
O5 Mg2 Mg1 31.81(6) . . ?
Mg1 Mg2 Mg1 180.00(4) 7_557 . ?
C7 O1 Mg1 122.8(2) . . ?
C7 O2 Mg2 131.7(2) . . ?
C8 O3 Mg1 142.5(2) . 5_556 ?
C8 O4 Mg2 126.6(2) . 4_546 ?
N1 O5 Mg1 123.15(18) . . ?
N1 O5 Mg2 120.12(18) . . ?
Mg1 O5 Mg2 115.86(10) . . ?
O5 N1 C13 119.9(3) . . ?
O5 N1 C9 119.3(3) . . ?
C13 N1 C9 120.9(3) . . ?
C15 N2 C14 123.7(8) . . ?
C15 N2 C16 120.3(10) . . ?
C14 N2 C16 115.5(8) . . ?
C6 C1 C2 118.6(3) . . ?
C6 C1 C7 120.7(3) . . ?
C2 C1 C7 120.5(3) . . ?
C1 C2 C3 120.4(3) . . ?
C1 C2 H2 113(3) . . ?
C3 C2 H2 127(3) . . ?
C4 C3 C2 120.6(3) . . ?
C4 C3 H3 116(3) . . ?
C2 C3 H3 123(3) . . ?
C3 C4 C5 118.8(3) . . ?
C3 C4 C8 121.7(3) . . ?
C5 C4 C8 119.4(3) . . ?
C6 C5 C4 120.4(3) . . ?
C6 C5 H5 121(3) . . ?
C4 C5 H5 119(3) . . ?
C1 C6 C5 121.0(3) . . ?
C1 C6 H6 115(3) . . ?
C5 C6 H6 124(3) . . ?
O2 C7 O1 125.2(3) . . ?
O2 C7 C1 118.3(3) . . ?
O1 C7 C1 116.5(3) . . ?
O3 C8 O4 126.3(3) . . ?
O3 C8 C4 116.5(3) . . ?
O4 C8 C4 117.3(3) . . ?
N1 C9 C10 120.6(3) . . ?
N1 C9 H9 117(3) . . ?
C10 C9 H9 123(3) . . ?
C9 C10 C11 120.7(4) . . ?
C9 C10 H10 114(3) . . ?
C11 C10 H10 125(3) . . ?
C12 C11 C10 116.9(3) . . ?
C12 C11 C11 121.4(4) . 5_567 ?
C10 C11 C11 121.7(4) . 5_567 ?
C13 C12 C11 120.8(4) . . ?
C13 C12 H12 115(3) . . ?
C11 C12 H12 124(3) . . ?
N1 C13 C12 120.1(4) . . ?
N1 C13 H13 114(3) . . ?
C12 C13 H13 126(3) . . ?
O6 C14 N2 123.5(8) . . ?
O6 C14 H14 118.2 . . ?
N2 C14 H14 118.2 . . ?
N2 C15 H15A 109.5 . . ?
N2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

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
C9 H9 O4 0.84(5) 2.62(4) 3.189(4) 127(4) 4_556
C10 H10 O6 0.87(5) 2.47(5) 3.331(7) 170(4) 4_556
C12 H12 O6 0.96(5) 2.42(5) 3.362(7) 165(4) 8_456
C13 H13 O1 0.92(4) 2.31(4) 2.878(5) 119(3) 2_556

_refine_diff_density_max         0.868
_refine_diff_density_min         -0.571
_refine_diff_density_rms         0.095

_shelxl_version_number           2013-3

_database_code_depnum_ccdc_archive 'CCDC 912347'
#######################################################################
#
#                 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_4

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C38 H26 Mg2 N4 O14'
_chemical_formula_sum            'C38 H26 Mg2 N4 O14'
_chemical_formula_weight         811.25

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   19.2119(13)
_cell_length_b                   16.1935(11)
_cell_length_c                   14.0617(17)
_cell_angle_alpha                90
_cell_angle_beta                 130.1130(10)
_cell_angle_gamma                90
_cell_volume                     3345.7(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    2950
_cell_measurement_theta_min      1.925
_cell_measurement_theta_max      25.103

_exptl_crystal_description       stick
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_F_000             1672
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.13
_exptl_absorpt_coefficient_mu    0.157
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.1246
_exptl_absorpt_correction_T_max  0.8423
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_reflns_number            8295
_diffrn_reflns_av_unetI/netI     0.0379
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         1.925
_diffrn_reflns_theta_max         25.103
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.974
_reflns_number_total             2950
_reflns_number_gt                2360
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1768P)²+10.0318P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    noref
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0056(17)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2950
_refine_ls_number_parameters     292
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.1008
_refine_ls_R_factor_gt           0.0873
_refine_ls_wR_factor_ref         0.2690
_refine_ls_wR_factor_gt          0.2544
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_restrained_S_all      1.148
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.0000 0.43811(10) 0.7500 0.0169(5) Uani 1 2 d S T P . .
Mg2 Mg 0.0000 0.5000 1.0000 0.0160(5) Uani 1 2 d S . P . .
O1 O 0.07099(18) 0.39078(16) 1.0562(3) 0.0245(7) Uani 1 1 d . . . . .
O2 O 0.03863(19) 0.35074(16) 0.8791(3) 0.0253(7) Uani 1 1 d . . . . .
O3 O 0.37458(18) 0.05536(17) 1.1968(2) 0.0249(7) Uani 1 1 d . . . . .
O4 O 0.38196(18) 0.06386(17) 1.3615(2) 0.0244(7) Uani 1 1 d . . . . .
O5 O -0.03763(18) 0.53026(17) 0.6127(2) 0.0230(7) Uani 1 1 d . . . . .
O6 O 0.0500(10) -0.1392(9) 0.6690(14) 0.214(5) Uani 1 1 d . U . . .
O7 O -0.0695(11) -0.0664(19) 0.6096(18) 0.119(9) Uani 0.4 1 d D U P . .
O7' O -0.0757(7) -0.0737(13) 0.5619(13) 0.110(5) Uani 0.6 1 d D U P . .
N1 N -0.0965(2) 0.5909(2) 0.5794(3) 0.0221(8) Uani 1 1 d . . . . .
N2 N 0.0163(8) -0.0705(9) 0.6456(13) 0.168(5) Uani 1 1 d D U . . .
C1 C 0.1411(3) 0.2703(3) 1.0574(4) 0.0289(10) Uani 1 1 d . . . . .
C2 C 0.2034(8) 0.2676(8) 1.1919(12) 0.028(3) Uani 0.5 1 d . . P . .
C2' C 0.1694(10) 0.2392(9) 1.1709(13) 0.040(3) Uani 0.5 1 d . . P . .
C3 C 0.2666(8) 0.2060(8) 1.2521(11) 0.029(3) Uani 0.5 1 d . . P . .
C3' C 0.2318(10) 0.1761(10) 1.2304(13) 0.043(3) Uani 0.5 1 d . . P . .
C4 C 0.2720(3) 0.1440(3) 1.1828(4) 0.0291(10) Uani 1 1 d . . . . .
C5 C 0.2253(3) 0.1597(3) 1.0581(4) 0.0363(11) Uani 1 1 d . . . . .
C6 C 0.1601(3) 0.2214(3) 0.9961(4) 0.0360(11) Uani 1 1 d . . . . .
C7 C 0.0774(3) 0.3426(2) 0.9915(4) 0.0215(9) Uani 1 1 d . . . . .
C8 C 0.3483(3) 0.0822(2) 1.2527(4) 0.0220(9) Uani 1 1 d . . . . .
C9 C -0.0692(3) 0.6691(3) 0.5986(5) 0.0355(11) Uani 1 1 d . . . . .
H9 H -0.0100 0.6811 0.6320 0.080 Uiso 1 1 calc . U . . .
C10 C -0.1280(3) 0.7325(3) 0.5695(5) 0.0393(12) Uani 1 1 d . . . . .
H10 H -0.1075 0.7868 0.5852 0.080 Uiso 1 1 calc . U . . .
C11 C -0.2171(3) 0.7163(3) 0.5172(4) 0.0266(9) Uani 1 1 d . . . . .
C12 C -0.2437(3) 0.6337(3) 0.4946(5) 0.0356(11) Uani 1 1 d . . . . .
H12 H -0.3032 0.6199 0.4586 0.080 Uiso 1 1 calc . U . . .
C13 C -0.1826(3) 0.5722(3) 0.5253(4) 0.0322(10) Uani 1 1 d . . . . .
H13 H -0.2015 0.5173 0.5083 0.080 Uiso 1 1 calc . U . . .
C14 C 0.0587(7) 0.0069(7) 0.6646(10) 0.105(3) Uani 1 1 d D . . . .
C15 C 0.0116(10) 0.0769(8) 0.6375(17) 0.162(6) Uani 1 1 d D . . . .
H15 H -0.0493 0.0785 0.6019 0.120 Uiso 1 1 calc . U . . .
C16 C 0.0636(9) 0.1450(8) 0.6685(14) 0.137(4) Uani 1 1 d D U . . .
H16 H 0.0380 0.1965 0.6580 0.100 Uiso 1 1 calc . U . . .
C17 C 0.1506(11) 0.1419(10) 0.7139(17) 0.172(6) Uani 1 1 d D U . . .
H17 H 0.1822 0.1905 0.7288 0.130 Uiso 1 1 calc . U . . .
C18 C 0.1931(10) 0.0650(9) 0.7384(15) 0.153(5) Uani 1 1 d D U . . .
H18 H 0.2539 0.0626 0.7737 0.120 Uiso 1 1 calc . U . . .
C19 C 0.1459(8) -0.0052(9) 0.7107(12) 0.126(4) Uani 1 1 d D . . . .
H19 H 0.1705 -0.0573 0.7220 0.120 Uiso 1 1 calc . U . . .


_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 O3 2.013(3) 7_557 ?
Mg1 O3 2.013(3) 8_455 ?
Mg1 O2 2.027(3) 2_556 ?
Mg1 O2 2.027(3) . ?
Mg1 O5 2.163(3) 2_556 ?
Mg1 O5 2.163(3) . ?
Mg1 Mg2 3.6555(6) . ?
Mg1 Mg2 3.6555(6) 2_556 ?
Mg2 O1 2.055(3) 5_567 ?
Mg2 O1 2.055(3) . ?
Mg2 O4 2.077(3) 8_455 ?
Mg2 O4 2.077(3) 4_557 ?
Mg2 O5 2.180(3) 6_566 ?
Mg2 O5 2.180(3) 2_556 ?
Mg2 Mg1 3.6555(6) 5_567 ?
O1 C7 1.263(5) . ?
O2 C7 1.247(5) . ?
O3 C8 1.254(5) . ?
O3 Mg1 2.014(3) 7_557 ?
O4 C8 1.254(5) . ?
O4 Mg2 2.077(3) 4_547 ?
O5 N1 1.334(4) . ?
O5 Mg2 2.180(3) 2_556 ?
O6 N2 1.219(15) . ?
O7 O7' 0.612(10) . ?
O7 N2 1.380(10) . ?
O7' N2 1.354(10) . ?
N1 C9 1.330(6) . ?
N1 C13 1.336(6) . ?
N2 C14 1.423(16) . ?
C1 C6 1.382(6) . ?
C1 C2' 1.405(14) . ?
C1 C2 1.447(14) . ?
C1 C7 1.505(5) . ?
C2 C2' 0.689(13) . ?
C2 C3 1.363(19) . ?
C2 C3' 1.550(19) . ?
C2' C3' 1.373(18) . ?
C2' C3 1.526(18) . ?
C3 C3' 0.716(15) . ?
C3 C4 1.449(13) . ?
C3' C4 1.408(14) . ?
C4 C5 1.385(6) . ?
C4 C8 1.503(6) . ?
C5 C6 1.386(6) . ?
C9 C10 1.379(6) . ?
C9 H9 0.9300 . ?
C10 C11 1.385(7) . ?
C10 H10 0.9300 . ?
C11 C12 1.394(7) . ?
C11 C11 1.496(8) 7_466 ?
C12 C13 1.379(6) . ?
C12 H12 0.9300 . ?
C13 H13 0.9300 . ?
C14 C15 1.344(13) . ?
C14 C19 1.365(12) . ?
C15 C16 1.358(14) . ?
C15 H15 0.9300 . ?
C16 C17 1.353(14) . ?
C16 H16 0.9300 . ?
C17 C18 1.405(15) . ?
C17 H17 0.9300 . ?
C18 C19 1.346(14) . ?
C18 H18 0.9300 . ?
C19 H19 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
O3 Mg1 O3 173.98(18) 7_557 8_455 ?
O3 Mg1 O2 91.69(12) 7_557 2_556 ?
O3 Mg1 O2 92.51(12) 8_455 2_556 ?
O3 Mg1 O2 92.51(12) 7_557 . ?
O3 Mg1 O2 91.69(12) 8_455 . ?
O2 Mg1 O2 91.50(17) 2_556 . ?
O3 Mg1 O5 90.02(11) 7_557 2_556 ?
O3 Mg1 O5 85.82(11) 8_455 2_556 ?
O2 Mg1 O5 178.21(11) 2_556 2_556 ?
O2 Mg1 O5 87.90(11) . 2_556 ?
O3 Mg1 O5 85.82(11) 7_557 . ?
O3 Mg1 O5 90.02(11) 8_455 . ?
O2 Mg1 O5 87.90(11) 2_556 . ?
O2 Mg1 O5 178.21(11) . . ?
O5 Mg1 O5 92.75(16) 2_556 . ?
O3 Mg1 Mg2 111.70(8) 7_557 . ?
O3 Mg1 Mg2 66.51(8) 8_455 . ?
O2 Mg1 Mg2 145.62(9) 2_556 . ?
O2 Mg1 Mg2 63.72(8) . . ?
O5 Mg1 Mg2 32.81(7) 2_556 . ?
O5 Mg1 Mg2 117.52(9) . . ?
O3 Mg1 Mg2 66.51(8) 7_557 2_556 ?
O3 Mg1 Mg2 111.70(8) 8_455 2_556 ?
O2 Mg1 Mg2 63.72(8) 2_556 2_556 ?
O2 Mg1 Mg2 145.63(9) . 2_556 ?
O5 Mg1 Mg2 117.52(9) 2_556 2_556 ?
O5 Mg1 Mg2 32.81(7) . 2_556 ?
Mg2 Mg1 Mg2 148.17(5) . 2_556 ?
O1 Mg2 O1 180.0 5_567 . ?
O1 Mg2 O4 90.85(11) 5_567 8_455 ?
O1 Mg2 O4 89.15(11) . 8_455 ?
O1 Mg2 O4 89.15(11) 5_567 4_557 ?
O1 Mg2 O4 90.85(11) . 4_557 ?
O4 Mg2 O4 180.0 8_455 4_557 ?
O1 Mg2 O5 91.37(11) 5_567 6_566 ?
O1 Mg2 O5 88.63(11) . 6_566 ?
O4 Mg2 O5 84.08(10) 8_455 6_566 ?
O4 Mg2 O5 95.92(10) 4_557 6_566 ?
O1 Mg2 O5 88.63(11) 5_567 2_556 ?
O1 Mg2 O5 91.37(11) . 2_556 ?
O4 Mg2 O5 95.92(10) 8_455 2_556 ?
O4 Mg2 O5 84.08(10) 4_557 2_556 ?
O5 Mg2 O5 180.0 6_566 2_556 ?
O1 Mg2 Mg1 73.88(8) 5_567 5_567 ?
O1 Mg2 Mg1 106.12(8) . 5_567 ?
O4 Mg2 Mg1 111.22(8) 8_455 5_567 ?
O4 Mg2 Mg1 68.78(8) 4_557 5_567 ?
O5 Mg2 Mg1 32.53(7) 6_566 5_567 ?
O5 Mg2 Mg1 147.47(7) 2_556 5_567 ?
O1 Mg2 Mg1 106.12(8) 5_567 . ?
O1 Mg2 Mg1 73.88(8) . . ?
O4 Mg2 Mg1 68.78(8) 8_455 . ?
O4 Mg2 Mg1 111.22(8) 4_557 . ?
O5 Mg2 Mg1 147.47(7) 6_566 . ?
O5 Mg2 Mg1 32.53(7) 2_556 . ?
Mg1 Mg2 Mg1 180.0 5_567 . ?
C7 O1 Mg2 127.1(2) . . ?
C7 O2 Mg1 141.6(3) . . ?
C8 O3 Mg1 128.1(3) . 7_557 ?
C8 O4 Mg2 131.0(2) . 4_547 ?
N1 O5 Mg1 122.7(2) . . ?
N1 O5 Mg2 120.9(2) . 2_556 ?
Mg1 O5 Mg2 114.66(12) . 2_556 ?
O7' O7 N2 74.8(13) . . ?
O7 O7' N2 79.4(13) . . ?
C9 N1 O5 119.6(3) . . ?
C9 N1 C13 120.9(4) . . ?
O5 N1 C13 119.5(3) . . ?
O6 N2 O7' 111.7(15) . . ?
O6 N2 O7 116.4(18) . . ?
O7' N2 O7 25.9(4) . . ?
O6 N2 C14 127.7(12) . . ?
O7' N2 C14 117.7(13) . . ?
O7 N2 C14 115.4(16) . . ?
C6 C1 C2' 116.0(6) . . ?
C6 C1 C2 118.0(6) . . ?
C2' C1 C2 27.9(5) . . ?
C6 C1 C7 119.8(4) . . ?
C2' C1 C7 123.0(6) . . ?
C2 C1 C7 119.2(6) . . ?
C2' C2 C3 90(2) . . ?
C2' C2 C1 72.7(19) . . ?
C3 C2 C1 119.3(10) . . ?
C2' C2 C3' 62.3(19) . . ?
C3 C2 C3' 27.5(6) . . ?
C1 C2 C3' 107.1(9) . . ?
C2 C2' C3' 91(2) . . ?
C2 C2' C1 79.4(19) . . ?
C3' C2' C1 120.4(11) . . ?
C2 C2' C3 63.3(19) . . ?
C3' C2' C3 28.0(7) . . ?
C1 C2' C3 111.6(10) . . ?
C3' C3 C2 90.9(19) . . ?
C3' C3 C4 72.3(18) . . ?
C2 C3 C4 120.7(10) . . ?
C3' C3 C2' 64.1(17) . . ?
C2 C3 C2' 26.9(6) . . ?
C4 C3 C2' 108.9(9) . . ?
C3 C3' C2' 88(2) . . ?
C3 C3' C4 78.7(19) . . ?
C2' C3' C4 121.0(11) . . ?
C3 C3' C2 61.6(18) . . ?
C2' C3' C2 26.4(7) . . ?
C4 C3' C2 111.4(11) . . ?
C5 C4 C3' 115.4(6) . . ?
C5 C4 C3 117.1(6) . . ?
C3' C4 C3 29.0(6) . . ?
C5 C4 C8 120.9(4) . . ?
C3' C4 C8 122.5(6) . . ?
C3 C4 C8 118.9(6) . . ?
C4 C5 C6 121.0(4) . . ?
C1 C6 C5 121.0(4) . . ?
O2 C7 O1 126.3(3) . . ?
O2 C7 C1 116.6(3) . . ?
O1 C7 C1 117.0(3) . . ?
O4 C8 O3 125.6(4) . . ?
O4 C8 C4 118.3(3) . . ?
O3 C8 C4 116.0(3) . . ?
N1 C9 C10 120.6(4) . . ?
N1 C9 H9 119.7 . . ?
C10 C9 H9 119.7 . . ?
C9 C10 C11 120.8(4) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C10 C11 C12 116.7(4) . . ?
C10 C11 C11 122.1(5) . 7_466 ?
C12 C11 C11 121.1(5) . 7_466 ?
C13 C12 C11 120.6(4) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
N1 C13 C12 120.4(4) . . ?
N1 C13 H13 119.8 . . ?
C12 C13 H13 119.8 . . ?
C15 C14 C19 130.6(13) . . ?
C15 C14 N2 119.4(11) . . ?
C19 C14 N2 110.0(11) . . ?
C14 C15 C16 111.9(13) . . ?
C14 C15 H15 124.1 . . ?
C16 C15 H15 124.1 . . ?
C17 C16 C15 123.5(14) . . ?
C17 C16 H16 118.3 . . ?
C15 C16 H16 118.3 . . ?
C16 C17 C18 119.7(15) . . ?
C16 C17 H17 120.2 . . ?
C18 C17 H17 120.2 . . ?
C19 C18 C17 120.0(14) . . ?
C19 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
C18 C19 C14 114.2(13) . . ?
C18 C19 H19 122.9 . . ?
C14 C19 H19 122.9 . . ?

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
C9 H9 O1 0.93 2.66 3.260(5) 123.3 6_565
C10 H10 O7 0.93 2.45 3.37(3) 174.3 1_565
C10 H10 O7' 0.93 2.42 3.32(2) 163.1 1_565
C12 H12 O7 0.93 2.15 3.073(18) 169.5 7_456
C12 H12 O7' 0.93 2.28 3.171(13) 160.5 7_456

_refine_diff_density_max         1.503
_refine_diff_density_min         -1.004
_refine_diff_density_rms         0.136

_shelxl_version_number           2013-3

_database_code_depnum_ccdc_archive 'CCDC 912348'
#######################################################################
#
#                 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_4'

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          'not measured'
_chemical_formula_moiety         'C32 H30 Mg2 N4 O12'
_chemical_formula_sum            'C32 H30 Mg2 N4 O12'
_chemical_formula_weight         711.22

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   18.1190(16)
_cell_length_b                   17.2294(15)
_cell_length_c                   13.4780(12)
_cell_angle_alpha                90
_cell_angle_beta                 129.3800(10)
_cell_angle_gamma                90
_cell_volume                     3252.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    2885
_cell_measurement_theta_min      1.87
_cell_measurement_theta_max      25.14

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      none
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_F_000             1480
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.28
_exptl_absorpt_coefficient_mu    0.146
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_correction_T_min  0.9127
_exptl_absorpt_correction_T_max  0.9792
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      273(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_reflns_number            8162
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.874
_diffrn_reflns_theta_max         25.139
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.978
_reflns_number_total             2885
_reflns_number_gt                2303
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1091P)²+11.8786P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2885
_refine_ls_number_parameters     260
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0663
_refine_ls_wR_factor_ref         0.1994
_refine_ls_wR_factor_gt          0.1875
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_restrained_S_all      1.099
_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.2500 0.2500 0.5000 0.0131(4) Uani 1 2 d S . P . .
Mg2 Mg 0.0000 0.19470(8) 0.2500 0.0132(4) Uani 1 2 d S T P . .
O1 O 0.23013(15) 0.18662(13) 0.3550(2) 0.0178(5) Uani 1 1 d . . . . .
O2 O 0.07555(15) 0.20013(13) 0.1862(2) 0.0175(5) Uani 1 1 d . . . . .
O3 O 0.23052(15) -0.14896(13) 0.0619(2) 0.0179(5) Uani 1 1 d . . . . .
O4 O 0.08837(16) -0.11192(13) -0.1200(2) 0.0193(5) Uani 1 1 d . . . . .
O5 O 0.09988(15) 0.27906(13) 0.3897(2) 0.0179(5) Uani 1 1 d . . . . .
O6 O 0.1355(4) 0.3536(3) -0.0851(6) 0.0966(17) Uani 1 1 d . . . . .
N1 N 0.07407(18) 0.33972(15) 0.4228(3) 0.0171(6) Uani 1 1 d . . . . .
N2 N 0.2783(4) 0.3373(4) 0.1174(6) 0.0803(16) Uani 1 1 d . U . . .
C1 C 0.1617(2) 0.10198(19) 0.1772(3) 0.0190(7) Uani 1 1 d . . . . .
C2 C 0.2396(3) 0.0523(2) 0.2440(4) 0.0306(9) Uani 1 1 d . . . . .
H2 H 0.294(4) 0.065(3) 0.335(6) 0.059(15) Uiso 1 1 d . . . . .
C3 C 0.2407(3) -0.0129(2) 0.1856(4) 0.0300(9) Uani 1 1 d . . . . .
H3 H 0.291(4) -0.047(3) 0.227(5) 0.044(13) Uiso 1 1 d . . . . .
C4 C 0.1646(2) -0.02945(19) 0.0586(3) 0.0184(7) Uani 1 1 d . . . . .
C5 C 0.0878(3) 0.0213(2) -0.0085(4) 0.0289(9) Uani 1 1 d . . . . .
H5 H 0.038(3) 0.008(2) -0.085(5) 0.027(11) Uiso 1 1 d . . . . .
C6 C 0.0861(3) 0.0858(2) 0.0505(4) 0.0285(9) Uani 1 1 d . . . . .
H6 H 0.041(3) 0.123(2) 0.013(4) 0.028(10) Uiso 1 1 d . . . . .
C7 C 0.1564(2) 0.16822(18) 0.2451(3) 0.0165(7) Uani 1 1 d . . . . .
C8 C 0.1610(2) -0.10270(18) -0.0053(3) 0.0170(7) Uani 1 1 d . . . . .
C9 C 0.0862(2) 0.4113(2) 0.3977(3) 0.0216(8) Uani 1 1 d . . . . .
H9 H 0.111(3) 0.417(2) 0.365(4) 0.017(10) Uiso 1 1 d . . . . .
C10 C 0.0569(3) 0.4749(2) 0.4254(4) 0.0243(8) Uani 1 1 d . . . . .
H10 H 0.066(3) 0.521(3) 0.404(4) 0.028(11) Uiso 1 1 d . . . . .
C11 C 0.0154(2) 0.4658(2) 0.4833(3) 0.0204(8) Uani 1 1 d . . . . .
C12 C 0.0073(3) 0.3909(2) 0.5121(4) 0.0286(9) Uani 1 1 d . . . . .
H12 H -0.025(3) 0.378(3) 0.545(5) 0.041(12) Uiso 1 1 d . . . . .
C13 C 0.0368(3) 0.3286(2) 0.4815(4) 0.0275(9) Uani 1 1 d . . . . .
H13 H 0.029(3) 0.280(3) 0.489(4) 0.032(11) Uiso 1 1 d . . . . .
C14 C 0.2214(6) 0.3684(5) -0.0031(8) 0.085(2) Uani 1 1 d . . . . .
H14 H 0.2489 0.4026 -0.0247 0.080 Uiso 1 1 calc . U . . .
C15 C 0.2457(7) 0.2864(5) 0.1589(9) 0.102(3) Uani 1 1 d . . . . .
H15A H 0.2973 0.2715 0.2457 0.100 Uiso 1 1 calc . U . . .
H15B H 0.2206 0.2412 0.1050 0.100 Uiso 1 1 calc . U . . .
H15C H 0.1962 0.3105 0.1551 0.100 Uiso 1 1 calc . U . . .
C16 C 0.3726(8) 0.3661(9) 0.2059(13) 0.162(4) Uani 1 1 d . U . . .
H16A H 0.4042 0.3413 0.2875 0.120 Uiso 1 1 calc . U . . .
H16B H 0.3708 0.4212 0.2153 0.120 Uiso 1 1 calc . U . . .
H16C H 0.4068 0.3554 0.1749 0.120 Uiso 1 1 calc . U . . .


_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 O3 2.055(2) 6_556 ?
Mg1 O3 2.055(2) 4 ?
Mg1 O1 2.062(2) . ?
Mg1 O1 2.062(2) 7_556 ?
Mg1 O5 2.174(2) . ?
Mg1 O5 2.175(2) 7_556 ?
Mg1 Mg2 3.6623(5) 7_556 ?
Mg1 Mg2 3.6623(5) . ?
Mg2 O4 2.027(2) 5 ?
Mg2 O4 2.027(2) 6_556 ?
Mg2 O2 2.029(2) . ?
Mg2 O2 2.029(2) 2 ?
Mg2 O5 2.147(2) . ?
Mg2 O5 2.147(2) 2 ?
Mg2 Mg1 3.6623(5) 2 ?
O1 C7 1.252(4) . ?
O2 C7 1.266(4) . ?
O3 C8 1.263(4) . ?
O3 Mg1 2.055(2) 4_545 ?
O4 C8 1.251(4) . ?
O4 Mg2 2.027(2) 5 ?
O5 N1 1.332(3) . ?
O6 C14 1.235(9) . ?
N1 C9 1.333(5) . ?
N1 C13 1.341(5) . ?
N2 C15 1.360(9) . ?
N2 C14 1.365(9) . ?
N2 C16 1.415(12) . ?
C1 C6 1.380(5) . ?
C1 C2 1.387(5) . ?
C1 C7 1.503(5) . ?
C2 C3 1.379(5) . ?
C2 H2 0.99(6) . ?
C3 C4 1.385(5) . ?
C3 H3 0.92(5) . ?
C4 C5 1.386(5) . ?
C4 C8 1.506(5) . ?
C5 C6 1.378(5) . ?
C5 H5 0.87(5) . ?
C6 H6 0.90(4) . ?
C9 C10 1.369(5) . ?
C9 H9 0.81(4) . ?
C10 C11 1.394(5) . ?
C10 H10 0.89(4) . ?
C11 C12 1.383(5) . ?
C11 C11 1.490(6) 5_566 ?
C12 C13 1.374(5) . ?
C12 H12 0.96(5) . ?
C13 H13 0.86(5) . ?
C14 H14 0.9300 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?

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
O3 Mg1 O3 180.0 6_556 4 ?
O3 Mg1 O1 87.98(9) 6_556 . ?
O3 Mg1 O1 92.03(9) 4 . ?
O3 Mg1 O1 92.02(9) 6_556 7_556 ?
O3 Mg1 O1 87.97(9) 4 7_556 ?
O1 Mg1 O1 180.00(11) . 7_556 ?
O3 Mg1 O5 90.57(9) 6_556 . ?
O3 Mg1 O5 89.43(9) 4 . ?
O1 Mg1 O5 94.80(8) . . ?
O1 Mg1 O5 85.20(8) 7_556 . ?
O3 Mg1 O5 89.43(9) 6_556 7_556 ?
O3 Mg1 O5 90.58(9) 4 7_556 ?
O1 Mg1 O5 85.20(8) . 7_556 ?
O1 Mg1 O5 94.80(8) 7_556 7_556 ?
O5 Mg1 O5 180.00(11) . 7_556 ?
O3 Mg1 Mg2 106.11(6) 6_556 7_556 ?
O3 Mg1 Mg2 73.89(6) 4 7_556 ?
O1 Mg1 Mg2 112.34(6) . 7_556 ?
O1 Mg1 Mg2 67.66(6) 7_556 7_556 ?
O5 Mg1 Mg2 148.17(6) . 7_556 ?
O5 Mg1 Mg2 31.83(6) 7_556 7_556 ?
O3 Mg1 Mg2 73.89(6) 6_556 . ?
O3 Mg1 Mg2 106.11(6) 4 . ?
O1 Mg1 Mg2 67.66(6) . . ?
O1 Mg1 Mg2 112.34(6) 7_556 . ?
O5 Mg1 Mg2 31.83(6) . . ?
O5 Mg1 Mg2 148.17(6) 7_556 . ?
Mg2 Mg1 Mg2 180.0 7_556 . ?
O4 Mg2 O4 90.56(14) 5 6_556 ?
O4 Mg2 O2 92.37(10) 5 . ?
O4 Mg2 O2 91.35(9) 6_556 . ?
O4 Mg2 O2 91.35(9) 5 2 ?
O4 Mg2 O2 92.37(10) 6_556 2 ?
O2 Mg2 O2 174.72(14) . 2 ?
O4 Mg2 O5 176.95(9) 5 . ?
O4 Mg2 O5 87.37(9) 6_556 . ?
O2 Mg2 O5 85.45(9) . . ?
O2 Mg2 O5 90.97(9) 2 . ?
O4 Mg2 O5 87.37(9) 5 2 ?
O4 Mg2 O5 176.96(9) 6_556 2 ?
O2 Mg2 O5 90.97(9) . 2 ?
O2 Mg2 O5 85.45(9) 2 2 ?
O5 Mg2 O5 94.78(13) . 2 ?
O4 Mg2 Mg1 144.69(7) 5 . ?
O4 Mg2 Mg1 63.26(6) 6_556 . ?
O2 Mg2 Mg1 66.72(7) . . ?
O2 Mg2 Mg1 111.79(7) 2 . ?
O5 Mg2 Mg1 32.29(6) . . ?
O5 Mg2 Mg1 119.54(7) 2 . ?
O4 Mg2 Mg1 63.26(6) 5 2 ?
O4 Mg2 Mg1 144.69(7) 6_556 2 ?
O2 Mg2 Mg1 111.79(7) . 2 ?
O2 Mg2 Mg1 66.72(7) 2 2 ?
O5 Mg2 Mg1 119.54(7) . 2 ?
O5 Mg2 Mg1 32.29(6) 2 2 ?
Mg1 Mg2 Mg1 149.84(4) . 2 ?
C7 O1 Mg1 132.0(2) . . ?
C7 O2 Mg2 122.5(2) . . ?
C8 O3 Mg1 126.4(2) . 4_545 ?
C8 O4 Mg2 142.4(2) . 5 ?
N1 O5 Mg2 123.04(17) . . ?
N1 O5 Mg1 120.29(17) . . ?
Mg2 O5 Mg1 115.88(10) . . ?
O5 N1 C9 119.4(3) . . ?
O5 N1 C13 120.0(3) . . ?
C9 N1 C13 120.5(3) . . ?
C15 N2 C14 123.0(7) . . ?
C15 N2 C16 119.1(8) . . ?
C14 N2 C16 117.5(7) . . ?
C6 C1 C2 118.8(3) . . ?
C6 C1 C7 120.7(3) . . ?
C2 C1 C7 120.3(3) . . ?
C3 C2 C1 120.6(3) . . ?
C3 C2 H2 122(3) . . ?
C1 C2 H2 118(3) . . ?
C2 C3 C4 120.7(3) . . ?
C2 C3 H3 122(3) . . ?
C4 C3 H3 117(3) . . ?
C3 C4 C5 118.4(3) . . ?
C3 C4 C8 121.8(3) . . ?
C5 C4 C8 119.7(3) . . ?
C6 C5 C4 120.9(3) . . ?
C6 C5 H5 121(3) . . ?
C4 C5 H5 118(3) . . ?
C5 C6 C1 120.6(3) . . ?
C5 C6 H6 127(3) . . ?
C1 C6 H6 113(3) . . ?
O1 C7 O2 125.0(3) . . ?
O1 C7 C1 118.7(3) . . ?
O2 C7 C1 116.3(3) . . ?
O4 C8 O3 126.5(3) . . ?
O4 C8 C4 116.3(3) . . ?
O3 C8 C4 117.2(3) . . ?
N1 C9 C10 121.1(3) . . ?
N1 C9 H9 120(3) . . ?
C10 C9 H9 119(3) . . ?
C9 C10 C11 120.2(3) . . ?
C9 C10 H10 116(3) . . ?
C11 C10 H10 123(3) . . ?
C12 C11 C10 117.0(3) . . ?
C12 C11 C11 121.7(4) . 5_566 ?
C10 C11 C11 121.3(4) . 5_566 ?
C13 C12 C11 121.0(4) . . ?
C13 C12 H12 116(3) . . ?
C11 C12 H12 123(3) . . ?
N1 C13 C12 120.2(4) . . ?
N1 C13 H13 113(3) . . ?
C12 C13 H13 127(3) . . ?
O6 C14 N2 123.8(7) . . ?
O6 C14 H14 118.1 . . ?
N2 C14 H14 118.1 . . ?
N2 C15 H15A 109.5 . . ?
N2 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
N2 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?

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
C9 H9 O3 0.81(4) 2.63(4) 3.179(4) 126(3) 4
C10 H10 O6 0.89(4) 2.46(4) 3.322(6) 162(4) 6_566
C12 H12 O6 0.96(5) 2.42(5) 3.363(6) 169(4) 2
C13 H13 O2 0.86(5) 2.33(5) 2.883(4) 123(4) 2

_refine_diff_density_max         0.908
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.101

_shelxl_version_number           2013-3

_database_code_depnum_ccdc_archive 'CCDC 912349'
