# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_b
_database_code_depnum_ccdc_archive 'CCDC 1434817'
_audit_update_record             
;
2015-12-31 deposited with the CCDC.
2016-10-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H16 N2 Mg2 O10,2(C2H3N)'
_chemical_formula_sum            'C30 H22 Mg2 N4 O10'
_chemical_formula_weight         647.13

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                   16.7513(15)
_cell_length_b                   18.1923(17)
_cell_length_c                   12.0258(11)
_cell_angle_alpha                90
_cell_angle_beta                 123.8700(10)
_cell_angle_gamma                90
_cell_volume                     3042.9(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2890
_cell_measurement_theta_min      3.02
_cell_measurement_theta_max      25.04

_exptl_crystal_description       stick
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.413
_exptl_crystal_F_000             1336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.144
_shelx_estimated_absorpt_T_min   0.919
_shelx_estimated_absorpt_T_max   0.972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4109
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7575
_diffrn_reflns_av_unetI/netI     0.0455
_diffrn_reflns_av_R_equivalents  0.0379
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.843
_diffrn_reflns_theta_max         25.111
_diffrn_reflns_theta_full        25.111
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             2706
_reflns_number_gt                1999
_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    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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)+(0.0787P)²+3.2889P] 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         2706
_refine_ls_number_parameters     242
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0516
_refine_ls_wR_factor_ref         0.1494
_refine_ls_wR_factor_gt          0.1358
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_restrained_S_all      1.058
_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 0.30208(6) 0.2500 0.0203(3) Uani 1 2 d S T P . .
Mg2 Mg 0.2500 0.2500 0.5000 0.0195(3) Uani 1 2 d S . P . .
O5 O 0.09866(13) 0.22254(10) 0.39026(19) 0.0254(5) Uani 1 1 d . . . . .
O2 O 0.08245(13) 0.29668(10) 0.17330(19) 0.0253(5) Uani 1 1 d . . . . .
O4 O 0.08488(13) 0.38069(10) 0.3801(2) 0.0286(5) Uani 1 1 d . . . . .
O3 O 0.22311(13) 0.34549(10) 0.56649(19) 0.0256(5) Uani 1 1 d . . . . .
O1 O 0.23549(13) 0.31127(10) 0.34432(19) 0.0257(5) Uani 1 1 d . . . . .
N1 N 0.07141(16) 0.16102(12) 0.4213(2) 0.0244(6) Uani 1 1 d . . . . .
C12 C 0.0661(2) 0.03208(16) 0.4237(3) 0.0299(7) Uani 1 1 d . . . . .
C13 C 0.0941(2) 0.09610(16) 0.3944(3) 0.0281(7) Uani 1 1 d . . . . .
C8 C 0.1569(2) 0.39160(15) 0.4962(3) 0.0239(6) Uani 1 1 d . . . . .
C11 C 0.0152(2) 0.03412(15) 0.4834(3) 0.0279(7) Uani 1 1 d . . . . .
C5 C 0.1636(2) 0.46572(14) 0.5557(3) 0.0252(6) Uani 1 1 d . . . . .
C7 C 0.1619(2) 0.32974(15) 0.2330(3) 0.0244(6) Uani 1 1 d . . . . .
C2 C 0.1667(2) 0.39864(15) 0.1674(3) 0.0256(6) Uani 1 1 d . . . . .
C10 C -0.0055(3) 0.10312(17) 0.5107(4) 0.0431(9) Uani 1 1 d . . . . .
C3 C 0.2365(2) 0.45059(19) 0.2420(3) 0.0429(9) Uani 1 1 d . . . . .
C9 C 0.0233(2) 0.16578(17) 0.4801(4) 0.0382(8) Uani 1 1 d . . . . .
C6 C 0.2345(2) 0.48217(18) 0.6873(3) 0.0405(9) Uani 1 1 d . . . . .
C4 C 0.0953(2) 0.51879(18) 0.4801(3) 0.0412(9) Uani 1 1 d . . . . .
C1 C 0.0964(3) 0.41426(18) 0.0356(3) 0.0409(9) Uani 1 1 d . . . . .
C15 C 0.1708(6) 0.3001(5) 0.7965(8) 0.145(3) Uani 1 1 d . . . . .
H15A H 0.1149 0.3224 0.7208 0.080 Uiso 1 1 calc . U . . .
H15B H 0.2154 0.2873 0.7733 0.080 Uiso 1 1 calc . U . . .
H15C H 0.2008 0.3341 0.8701 0.080 Uiso 1 1 calc . U . . .
C14 C 0.1416(6) 0.2311(8) 0.8369(8) 0.191(5) Uani 1 1 d . . . . .
N2 N 0.1317(9) 0.1741(8) 0.8832(16) 0.353(9) Uani 1 1 d . . . . .
H12A H 0.085(2) -0.0133(19) 0.405(4) 0.049(10) Uiso 1 1 d . . . . .
H13A H 0.129(2) 0.0984(17) 0.355(3) 0.038(9) Uiso 1 1 d . . . . .
H10A H -0.037(3) 0.1080(19) 0.559(4) 0.058(11) Uiso 1 1 d . . . . .
H1A H 0.050(3) 0.381(2) -0.009(4) 0.055(11) Uiso 1 1 d . . . . .
H6A H 0.279(3) 0.445(2) 0.743(4) 0.053(11) Uiso 1 1 d . . . . .
H3A H 0.285(3) 0.441(2) 0.340(5) 0.081(14) Uiso 1 1 d . . . . .
H4A H 0.042(3) 0.504(2) 0.386(4) 0.064(12) Uiso 1 1 d . . . . .
H9A H 0.009(3) 0.218(2) 0.494(4) 0.058(11) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O4 2.008(2) 2 ?
Mg1 O4 2.008(2) . ?
Mg1 O2 2.0465(19) . ?
Mg1 O2 2.0465(19) 2 ?
Mg1 O5 2.136(2) . ?
Mg1 O5 2.136(2) 2 ?
Mg1 Mg2 3.6662(4) 2 ?
Mg1 Mg2 3.6662(4) . ?
Mg2 O3 2.0644(18) 7_556 ?
Mg2 O3 2.0644(18) . ?
Mg2 O1 2.0734(18) 7_556 ?
Mg2 O1 2.0735(18) . ?
Mg2 O5 2.1655(18) . ?
Mg2 O5 2.1655(18) 7_556 ?
Mg2 Mg1 3.6662(4) 7_556 ?
O5 N1 1.338(3) . ?
O2 C7 1.259(3) . ?
O4 C8 1.252(3) . ?
O3 C8 1.266(3) . ?
O1 C7 1.259(3) . ?
N1 C13 1.335(4) . ?
N1 C9 1.338(4) . ?
C12 C13 1.373(4) . ?
C12 C11 1.387(4) . ?
C12 H12A 0.95(3) . ?
C13 H13A 0.94(3) . ?
C8 C5 1.501(4) . ?
C11 C10 1.390(4) . ?
C11 C11 1.480(5) 5_556 ?
C5 C4 1.381(4) . ?
C5 C6 1.382(4) . ?
C7 C2 1.507(4) . ?
C2 C3 1.377(4) . ?
C2 C1 1.378(4) . ?
C10 C9 1.367(4) . ?
C10 H10A 0.98(4) . ?
C3 C6 1.380(4) 6_565 ?
C3 H3A 1.01(5) . ?
C9 H9A 1.01(4) . ?
C6 C3 1.380(4) 6_566 ?
C6 H6A 0.95(4) . ?
C4 C1 1.384(4) 6_566 ?
C4 H4A 1.01(4) . ?
C1 C4 1.384(4) 6_565 ?
C1 H1A 0.89(4) . ?
C15 C14 1.522(14) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C14 N2 1.231(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
O4 Mg1 O4 89.21(12) 2 . ?
O4 Mg1 O2 92.63(8) 2 . ?
O4 Mg1 O2 91.29(8) . . ?
O4 Mg1 O2 91.29(8) 2 2 ?
O4 Mg1 O2 92.63(8) . 2 ?
O2 Mg1 O2 174.50(12) . 2 ?
O4 Mg1 O5 176.01(8) 2 . ?
O4 Mg1 O5 88.11(7) . . ?
O2 Mg1 O5 84.48(8) . . ?
O2 Mg1 O5 91.78(8) 2 . ?
O4 Mg1 O5 88.11(7) 2 2 ?
O4 Mg1 O5 176.01(8) . 2 ?
O2 Mg1 O5 91.78(8) . 2 ?
O2 Mg1 O5 84.49(8) 2 2 ?
O5 Mg1 O5 94.72(11) . 2 ?
O4 Mg1 Mg2 63.64(5) 2 2 ?
O4 Mg1 Mg2 144.29(6) . 2 ?
O2 Mg1 Mg2 111.56(5) . 2 ?
O2 Mg1 Mg2 66.91(5) 2 2 ?
O5 Mg1 Mg2 120.00(6) . 2 ?
O5 Mg1 Mg2 31.78(5) 2 2 ?
O4 Mg1 Mg2 144.29(6) 2 . ?
O4 Mg1 Mg2 63.64(5) . . ?
O2 Mg1 Mg2 66.91(5) . . ?
O2 Mg1 Mg2 111.55(5) 2 . ?
O5 Mg1 Mg2 31.78(5) . . ?
O5 Mg1 Mg2 120.00(6) 2 . ?
Mg2 Mg1 Mg2 150.04(3) 2 . ?
O3 Mg2 O3 180.0 7_556 . ?
O3 Mg2 O1 87.50(7) 7_556 7_556 ?
O3 Mg2 O1 92.50(7) . 7_556 ?
O3 Mg2 O1 92.50(7) 7_556 . ?
O3 Mg2 O1 87.50(7) . . ?
O1 Mg2 O1 180.0 7_556 . ?
O3 Mg2 O5 90.22(7) 7_556 . ?
O3 Mg2 O5 89.78(7) . . ?
O1 Mg2 O5 86.25(7) 7_556 . ?
O1 Mg2 O5 93.75(7) . . ?
O3 Mg2 O5 89.78(7) 7_556 7_556 ?
O3 Mg2 O5 90.22(7) . 7_556 ?
O1 Mg2 O5 93.75(7) 7_556 7_556 ?
O1 Mg2 O5 86.25(7) . 7_556 ?
O5 Mg2 O5 180.0 . 7_556 ?
O3 Mg2 Mg1 107.22(5) 7_556 . ?
O3 Mg2 Mg1 72.78(5) . . ?
O1 Mg2 Mg1 112.63(5) 7_556 . ?
O1 Mg2 Mg1 67.36(5) . . ?
O5 Mg2 Mg1 31.30(5) . . ?
O5 Mg2 Mg1 148.70(5) 7_556 . ?
O3 Mg2 Mg1 72.78(5) 7_556 7_556 ?
O3 Mg2 Mg1 107.22(5) . 7_556 ?
O1 Mg2 Mg1 67.37(5) 7_556 7_556 ?
O1 Mg2 Mg1 112.64(5) . 7_556 ?
O5 Mg2 Mg1 148.70(5) . 7_556 ?
O5 Mg2 Mg1 31.30(5) 7_556 7_556 ?
Mg1 Mg2 Mg1 180.0 . 7_556 ?
N1 O5 Mg1 123.56(14) . . ?
N1 O5 Mg2 119.24(14) . . ?
Mg1 O5 Mg2 116.92(8) . . ?
C7 O2 Mg1 119.01(18) . . ?
C8 O4 Mg1 143.66(18) . . ?
C8 O3 Mg2 126.71(18) . . ?
C7 O1 Mg2 131.02(18) . . ?
C13 N1 O5 119.0(2) . . ?
C13 N1 C9 121.5(2) . . ?
O5 N1 C9 119.5(2) . . ?
C13 C12 C11 120.4(3) . . ?
C13 C12 H12A 118(2) . . ?
C11 C12 H12A 121(2) . . ?
N1 C13 C12 120.2(3) . . ?
N1 C13 H13A 115(2) . . ?
C12 C13 H13A 125(2) . . ?
O4 C8 O3 125.5(3) . . ?
O4 C8 C5 116.3(2) . . ?
O3 C8 C5 118.2(2) . . ?
C12 C11 C10 117.0(3) . . ?
C12 C11 C11 121.4(3) . 5_556 ?
C10 C11 C11 121.6(4) . 5_556 ?
C4 C5 C6 118.1(3) . . ?
C4 C5 C8 120.0(3) . . ?
C6 C5 C8 121.9(3) . . ?
O2 C7 O1 125.2(3) . . ?
O2 C7 C2 116.5(2) . . ?
O1 C7 C2 118.2(2) . . ?
C3 C2 C1 118.6(3) . . ?
C3 C2 C7 120.2(3) . . ?
C1 C2 C7 120.9(3) . . ?
C9 C10 C11 121.1(3) . . ?
C9 C10 H10A 118(2) . . ?
C11 C10 H10A 121(2) . . ?
C2 C3 C6 120.8(3) . 6_565 ?
C2 C3 H3A 119(3) . . ?
C6 C3 H3A 120(3) 6_565 . ?
N1 C9 C10 119.7(3) . . ?
N1 C9 H9A 114(2) . . ?
C10 C9 H9A 126(2) . . ?
C3 C6 C5 120.9(3) 6_566 . ?
C3 C6 H6A 120(2) 6_566 . ?
C5 C6 H6A 119(2) . . ?
C5 C4 C1 120.9(3) . 6_566 ?
C5 C4 H4A 117(2) . . ?
C1 C4 H4A 122(2) 6_566 . ?
C2 C1 C4 120.6(3) . 6_565 ?
C2 C1 H1A 117(2) . . ?
C4 C1 H1A 122(2) 6_565 . ?
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 . . ?
N2 C14 C15 170.9(11) . . ?

_refine_diff_density_max         0.583
_refine_diff_density_min         -0.449
_refine_diff_density_rms         0.064

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_b
_database_code_depnum_ccdc_archive 'CCDC 1434818'
_audit_update_record             
;
2015-12-31 deposited with the CCDC.
2016-10-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H16 N2 Mg2 O10,2(C3H3N)'
_chemical_formula_sum            'C32 H22 Mg2 N4 O10'
_chemical_formula_weight         671.15

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                   17.655(4)
_cell_length_b                   17.638(4)
_cell_length_c                   12.956(3)
_cell_angle_alpha                90
_cell_angle_beta                 127.421(4)
_cell_angle_gamma                90
_cell_volume                     3204.3(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    2213
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      24.65

_exptl_crystal_description       stick
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_F_000             1384
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.139
_shelx_estimated_absorpt_T_min   0.921
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.4715
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            7775
_diffrn_reflns_av_unetI/netI     0.1106
_diffrn_reflns_av_R_equivalents  0.0924
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.855
_diffrn_reflns_theta_max         25.039
_diffrn_reflns_theta_full        25.039
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             2820
_reflns_number_gt                1607
_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    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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)+(0.1080P)²+1.4308P] 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     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_coef       0.0035(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         2820
_refine_ls_number_parameters     252
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.1294
_refine_ls_R_factor_gt           0.0661
_refine_ls_wR_factor_ref         0.2102
_refine_ls_wR_factor_gt          0.1745
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.003
_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 0.30427(10) 0.2500 0.0261(6) Uani 1 2 d S T P . .
Mg2 Mg 0.2500 0.2500 0.5000 0.0256(6) Uani 1 2 d S . P . .
O5 O 0.0987(2) 0.22105(15) 0.3890(3) 0.0307(8) Uani 1 1 d . . . . .
O2 O 0.0774(2) 0.29891(16) 0.1821(3) 0.0308(8) Uani 1 1 d . . . . .
O4 O 0.0871(2) 0.38480(16) 0.3792(3) 0.0341(8) Uani 1 1 d . . . . .
O3 O 0.2278(2) 0.34915(16) 0.5634(3) 0.0319(8) Uani 1 1 d . . . . .
O1 O 0.2320(2) 0.31213(16) 0.3507(3) 0.0319(8) Uani 1 1 d . . . . .
N1 N 0.0725(2) 0.16054(19) 0.4216(3) 0.0280(9) Uani 1 1 d . . . . .
C13 C 0.0895(4) 0.0910(3) 0.3972(5) 0.0345(12) Uani 1 1 d . . . . .
C11 C 0.0147(3) 0.0335(2) 0.4823(4) 0.0305(11) Uani 1 1 d . . . . .
C12 C 0.0606(4) 0.0278(3) 0.4267(5) 0.0356(13) Uani 1 1 d . . . . .
C8 C 0.1577(3) 0.3308(2) 0.2404(4) 0.0304(11) Uani 1 1 d . . . . .
C7 C 0.1602(3) 0.3952(2) 0.4941(4) 0.0299(11) Uani 1 1 d . . . . .
C2 C 0.1647(3) 0.4695(2) 0.5566(4) 0.0314(12) Uani 1 1 d . . . . .
C6 C 0.2395(4) 0.4473(3) 0.2410(5) 0.0441(14) Uani 1 1 d . . . . .
C5 C 0.1640(3) 0.3970(2) 0.1737(4) 0.0313(11) Uani 1 1 d . . . . .
C10 C 0.0009(4) 0.1069(3) 0.5085(6) 0.0436(14) Uani 1 1 d . . . . .
C3 C 0.0897(4) 0.5204(3) 0.4866(5) 0.0464(15) Uani 1 1 d . . . . .
C4 C 0.0885(4) 0.4133(3) 0.0445(5) 0.0471(15) Uani 1 1 d . . . . .
C9 C 0.0290(4) 0.1686(3) 0.4768(5) 0.0402(13) Uani 1 1 d . . . . .
C1 C 0.2399(4) 0.4866(3) 0.6837(5) 0.0443(15) Uani 1 1 d . . . . .
N2 N 0.1268(8) 0.1456(5) 0.8778(13) 0.175(5) Uani 1 1 d . . . . .
C14 C 0.1431(9) 0.2053(9) 0.8329(12) 0.152(4) Uani 1 1 d D U . . .
C15 C 0.1666(11) 0.2736(9) 0.7878(13) 0.189(6) Uani 1 1 d D U . . .
H15 H 0.1792 0.2671 0.7283 0.283 Uiso 1 1 calc R U . . .
C16 C 0.1699(14) 0.3406(8) 0.8294(17) 0.241(8) Uani 1 1 d . U . . .
H16A H 0.1575 0.3478 0.8889 0.362 Uiso 1 1 calc R U . . .
H16B H 0.1847 0.3819 0.7999 0.362 Uiso 1 1 calc R U . . .
H3A H 0.024(4) 0.502(3) 0.389(5) 0.051(14) Uiso 1 1 d . . . . .
H9A H 0.013(3) 0.219(3) 0.489(4) 0.042(14) Uiso 1 1 d . . . . .
H10A H -0.033(3) 0.116(3) 0.544(5) 0.042(15) Uiso 1 1 d . . . . .
H4A H 0.028(4) 0.373(3) -0.001(5) 0.060(15) Uiso 1 1 d . . . . .
H13A H 0.114(4) 0.085(3) 0.361(5) 0.05(2) Uiso 1 1 d . . . . .
H1A H 0.295(3) 0.451(3) 0.738(5) 0.044(14) Uiso 1 1 d . . . . .
H12A H 0.056(4) -0.012(3) 0.394(6) 0.063(19) Uiso 1 1 d . . . . .
H6A H 0.290(4) 0.443(4) 0.326(6) 0.08(2) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O4 2.014(3) . ?
Mg1 O4 2.014(3) 2 ?
Mg1 O2 2.027(3) . ?
Mg1 O2 2.027(3) 2 ?
Mg1 O5 2.149(3) 2 ?
Mg1 O5 2.149(3) . ?
Mg1 Mg2 3.6762(9) 2 ?
Mg1 Mg2 3.6762(9) . ?
Mg2 O3 2.068(3) 7_556 ?
Mg2 O3 2.068(3) . ?
Mg2 O1 2.073(3) 7_556 ?
Mg2 O1 2.073(3) . ?
Mg2 O5 2.190(3) . ?
Mg2 O5 2.190(3) 7_556 ?
Mg2 Mg1 3.6762(9) 7_556 ?
O5 N1 1.330(4) . ?
O2 C8 1.263(5) . ?
O4 C7 1.257(5) . ?
O3 C7 1.260(5) . ?
O1 C8 1.262(5) . ?
N1 C9 1.337(6) . ?
N1 C13 1.345(6) . ?
C13 C12 1.373(7) . ?
C13 H13A 0.81(5) . ?
C11 C12 1.376(7) . ?
C11 C10 1.396(7) . ?
C11 C11 1.473(9) 5_556 ?
C12 H12A 0.80(6) . ?
C8 C5 1.496(6) . ?
C7 C2 1.518(6) . ?
C2 C1 1.381(6) . ?
C2 C3 1.387(6) . ?
C6 C1 1.384(7) 6_565 ?
C6 C5 1.384(6) . ?
C6 H6A 0.91(6) . ?
C5 C4 1.397(6) . ?
C10 C9 1.359(7) . ?
C10 H10A 0.95(5) . ?
C3 C4 1.396(7) 6_566 ?
C3 H3A 1.13(5) . ?
C4 C3 1.396(7) 6_565 ?
C4 H4A 1.10(5) . ?
C9 H9A 0.98(5) . ?
C1 C6 1.384(7) 6_566 ?
C1 H1A 1.00(5) . ?
N2 C14 1.317(14) . ?
C14 C15 1.503(9) . ?
C15 C16 1.286(16) . ?
C15 H15 0.9300 . ?
C16 H16A 0.9300 . ?
C16 H16B 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
O4 Mg1 O4 90.30(18) . 2 ?
O4 Mg1 O2 91.02(13) . . ?
O4 Mg1 O2 92.75(13) 2 . ?
O4 Mg1 O2 92.75(13) . 2 ?
O4 Mg1 O2 91.02(13) 2 2 ?
O2 Mg1 O2 174.65(19) . 2 ?
O4 Mg1 O5 177.21(12) . 2 ?
O4 Mg1 O5 87.96(11) 2 2 ?
O2 Mg1 O5 91.24(12) . 2 ?
O2 Mg1 O5 85.11(12) 2 2 ?
O4 Mg1 O5 87.96(11) . . ?
O4 Mg1 O5 177.21(12) 2 . ?
O2 Mg1 O5 85.10(12) . . ?
O2 Mg1 O5 91.24(12) 2 . ?
O5 Mg1 O5 93.86(17) 2 . ?
O4 Mg1 Mg2 144.84(10) . 2 ?
O4 Mg1 Mg2 63.23(8) 2 2 ?
O2 Mg1 Mg2 111.74(9) . 2 ?
O2 Mg1 Mg2 66.75(8) 2 2 ?
O5 Mg1 Mg2 32.43(7) 2 2 ?
O5 Mg1 Mg2 119.24(9) . 2 ?
O4 Mg1 Mg2 63.23(8) . . ?
O4 Mg1 Mg2 144.85(10) 2 . ?
O2 Mg1 Mg2 66.75(8) . . ?
O2 Mg1 Mg2 111.74(9) 2 . ?
O5 Mg1 Mg2 119.24(9) 2 . ?
O5 Mg1 Mg2 32.43(7) . . ?
Mg2 Mg1 Mg2 149.82(6) 2 . ?
O3 Mg2 O3 180.0 7_556 . ?
O3 Mg2 O1 88.00(12) 7_556 7_556 ?
O3 Mg2 O1 92.00(12) . 7_556 ?
O3 Mg2 O1 92.00(12) 7_556 . ?
O3 Mg2 O1 88.00(12) . . ?
O1 Mg2 O1 180.0 7_556 . ?
O3 Mg2 O5 89.53(11) 7_556 . ?
O3 Mg2 O5 90.47(11) . . ?
O1 Mg2 O5 85.63(11) 7_556 . ?
O1 Mg2 O5 94.38(11) . . ?
O3 Mg2 O5 90.47(11) 7_556 7_556 ?
O3 Mg2 O5 89.53(11) . 7_556 ?
O1 Mg2 O5 94.38(11) 7_556 7_556 ?
O1 Mg2 O5 85.62(11) . 7_556 ?
O5 Mg2 O5 180.0 . 7_556 ?
O3 Mg2 Mg1 73.39(8) 7_556 7_556 ?
O3 Mg2 Mg1 106.61(8) . 7_556 ?
O1 Mg2 Mg1 67.61(8) 7_556 7_556 ?
O1 Mg2 Mg1 112.39(8) . 7_556 ?
O5 Mg2 Mg1 148.24(8) . 7_556 ?
O5 Mg2 Mg1 31.76(8) 7_556 7_556 ?
O3 Mg2 Mg1 106.61(8) 7_556 . ?
O3 Mg2 Mg1 73.39(8) . . ?
O1 Mg2 Mg1 112.39(8) 7_556 . ?
O1 Mg2 Mg1 67.61(8) . . ?
O5 Mg2 Mg1 31.76(8) . . ?
O5 Mg2 Mg1 148.24(8) 7_556 . ?
Mg1 Mg2 Mg1 180.0 7_556 . ?
N1 O5 Mg1 123.5(2) . . ?
N1 O5 Mg2 120.0(2) . . ?
Mg1 O5 Mg2 115.81(12) . . ?
C8 O2 Mg1 121.8(3) . . ?
C7 O4 Mg1 143.4(3) . . ?
C7 O3 Mg2 126.0(3) . . ?
C8 O1 Mg2 131.2(3) . . ?
O5 N1 C9 120.6(4) . . ?
O5 N1 C13 119.1(4) . . ?
C9 N1 C13 120.3(4) . . ?
N1 C13 C12 120.0(6) . . ?
N1 C13 H13A 122(4) . . ?
C12 C13 H13A 118(4) . . ?
C12 C11 C10 116.1(4) . . ?
C12 C11 C11 122.4(5) . 5_556 ?
C10 C11 C11 121.4(6) . 5_556 ?
C13 C12 C11 121.6(5) . . ?
C13 C12 H12A 121(4) . . ?
C11 C12 H12A 116(4) . . ?
O1 C8 O2 125.3(4) . . ?
O1 C8 C5 117.8(4) . . ?
O2 C8 C5 116.9(4) . . ?
O4 C7 O3 126.6(4) . . ?
O4 C7 C2 116.2(4) . . ?
O3 C7 C2 117.2(4) . . ?
C1 C2 C3 118.9(4) . . ?
C1 C2 C7 121.7(4) . . ?
C3 C2 C7 119.4(4) . . ?
C1 C6 C5 121.3(4) 6_565 . ?
C1 C6 H6A 114(4) 6_565 . ?
C5 C6 H6A 125(4) . . ?
C6 C5 C4 118.4(4) . . ?
C6 C5 C8 121.2(4) . . ?
C4 C5 C8 120.1(4) . . ?
C9 C10 C11 121.2(6) . . ?
C9 C10 H10A 117(3) . . ?
C11 C10 H10A 121(3) . . ?
C2 C3 C4 120.8(4) . 6_566 ?
C2 C3 H3A 118(2) . . ?
C4 C3 H3A 120(2) 6_566 . ?
C3 C4 C5 120.1(4) 6_565 . ?
C3 C4 H4A 125(3) 6_565 . ?
C5 C4 H4A 115(3) . . ?
N1 C9 C10 120.7(5) . . ?
N1 C9 H9A 120(3) . . ?
C10 C9 H9A 119(3) . . ?
C2 C1 C6 120.6(4) . 6_566 ?
C2 C1 H1A 121(3) . . ?
C6 C1 H1A 118(3) 6_566 . ?
N2 C14 C15 177.1(14) . . ?
C16 C15 C14 121.7(15) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C15 C16 H16A 120.0 . . ?
C15 C16 H16B 120.0 . . ?
H16A C16 H16B 120.0 . . ?

_refine_diff_density_max         0.639
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.080

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_b
_database_code_depnum_ccdc_archive 'CCDC 1434819'
_audit_update_record             
;
2015-12-31 deposited with the CCDC.
2016-10-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H16 N2 Mg2 O10,2(C4H5N)'
_chemical_formula_sum            'C34 H26 Mg2 N4 O10'
_chemical_formula_weight         699.21

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                   18.3066(19)
_cell_length_b                   16.9790(18)
_cell_length_c                   13.8035(15)
_cell_angle_alpha                90
_cell_angle_beta                 130.1340(10)
_cell_angle_gamma                90
_cell_volume                     3280.3(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    4032
_cell_measurement_theta_min      2.98
_cell_measurement_theta_max      25.96

_exptl_crystal_description       stick
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_F_000             1448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.139
_shelx_estimated_absorpt_T_min   0.921
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6391
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8689
_diffrn_reflns_av_unetI/netI     0.0421
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.913
_diffrn_reflns_theta_max         26.010
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3216
_reflns_number_gt                2388
_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    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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)+(0.0973P)²+4.8251P] 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         3216
_refine_ls_number_parameters     260
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.0796
_refine_ls_R_factor_gt           0.0562
_refine_ls_wR_factor_ref         0.1731
_refine_ls_wR_factor_gt          0.1537
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_restrained_S_all      1.096
_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 0.19181(7) 0.7500 0.0187(3) Uani 1 2 d S T P . .
Mg2 Mg 0.2500 0.2500 1.0000 0.0185(3) Uani 1 2 d S . P . .
O5 O 0.09933(13) 0.27866(11) 0.88833(18) 0.0246(4) Uani 1 1 d . . . . .
O2 O 0.08858(13) 0.10834(10) 0.87882(18) 0.0274(5) Uani 1 1 d . . . . .
O4 O 0.23165(13) 0.18773(11) 0.85637(17) 0.0249(4) Uani 1 1 d . . . . .
O3 O 0.07581(13) 0.19891(11) 0.69096(18) 0.0250(4) Uani 1 1 d . . . . .
O1 O 0.23134(13) 0.14610(10) 1.05769(17) 0.0256(4) Uani 1 1 d . . . . .
N1 N 0.07295(15) 0.33959(13) 0.9207(2) 0.0230(5) Uani 1 1 d . . . . .
C8 C 0.15746(19) 0.16911(15) 0.7475(3) 0.0226(6) Uani 1 1 d . . . . .
C7 C 0.16165(18) 0.09893(15) 0.9917(3) 0.0225(6) Uani 1 1 d . . . . .
C2 C 0.16627(19) 0.02518(16) 1.0564(3) 0.0254(6) Uani 1 1 d . . . . .
C11 C 0.01488(18) 0.46603(16) 0.9826(3) 0.0259(6) Uani 1 1 d . . . . .
C13 C 0.0870(2) 0.41297(17) 0.9007(3) 0.0317(7) Uani 1 1 d . . . . .
C12 C 0.0581(2) 0.47663(18) 0.9297(3) 0.0352(7) Uani 1 1 d . . . . .
C5 C 0.16313(19) 0.10470(16) 0.6782(3) 0.0252(6) Uani 1 1 d . . . . .
C6 C 0.0862(2) 0.08865(19) 0.5525(3) 0.0384(8) Uani 1 1 d . . . . .
C4 C 0.2426(2) 0.0565(2) 0.7403(3) 0.0426(9) Uani 1 1 d . . . . .
C3 C 0.2431(2) 0.0083(2) 1.1801(3) 0.0418(8) Uani 1 1 d . . . . .
C1 C 0.0877(2) -0.02488(19) 0.9917(3) 0.0379(8) Uani 1 1 d . . . . .
C9 C 0.0336(2) 0.32680(18) 0.9744(3) 0.0338(7) Uani 1 1 d . . . . .
C10 C 0.0040(2) 0.38929(18) 1.0045(3) 0.0367(7) Uani 1 1 d . . . . .
H13A H 0.117(2) 0.4170(17) 0.868(3) 0.025(7) Uiso 1 1 d . . . . .
H1A H 0.028(3) -0.012(2) 0.898(4) 0.054(11) Uiso 1 1 d . . . . .
H9A H 0.019(3) 0.272(2) 0.979(4) 0.060(11) Uiso 1 1 d . . . . .
H6A H 0.026(3) 0.123(2) 0.508(3) 0.047(10) Uiso 1 1 d . . . . .
H12A H 0.072(3) 0.528(2) 0.919(4) 0.053(11) Uiso 1 1 d . . . . .
H3A H 0.292(3) 0.041(2) 1.224(4) 0.058(11) Uiso 1 1 d . . . . .
H10A H -0.023(3) 0.377(2) 1.047(4) 0.053(11) Uiso 1 1 d . . . . .
H4A H 0.300(3) 0.066(2) 0.830(4) 0.065(12) Uiso 1 1 d . . . . .
C16 C -0.3280(8) 0.3337(7) 0.7806(9) 0.200(6) Uani 1 1 d D U . . .
H16 H -0.3138 0.3613 0.7364 0.300 Uiso 1 1 calc R U . . .
N2 N -0.3889(6) 0.1725(7) 0.8814(10) 0.228(5) Uani 1 1 d D . . . .
C15 C -0.3089(8) 0.2489(8) 0.8052(10) 0.184(4) Uani 1 1 d D U . . .
H15A H -0.2403 0.2417 0.8686 0.277 Uiso 1 1 calc R U . . .
H15B H -0.3296 0.2238 0.7280 0.277 Uiso 1 1 calc R U . . .
C17 C -0.3631(13) 0.3661(13) 0.8201(18) 0.415(18) Uani 1 1 d . U . . .
H17A H -0.3768 0.3373 0.8641 0.622 Uiso 1 1 calc R U . . .
H17B H -0.3764 0.4197 0.8066 0.622 Uiso 1 1 calc R U . . .
C14 C -0.3546(8) 0.2066(6) 0.8493(11) 0.216(6) Uani 1 1 d D 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 2.0156(18) 2_556 ?
Mg1 O3 2.0156(18) . ?
Mg1 O2 2.0206(19) 2_556 ?
Mg1 O2 2.0206(19) . ?
Mg1 O5 2.1566(19) . ?
Mg1 O5 2.1566(19) 2_556 ?
Mg1 Mg2 3.6702(4) . ?
Mg1 Mg2 3.6702(4) 2_556 ?
Mg2 O1 2.0527(18) . ?
Mg2 O1 2.0527(18) 7_557 ?
Mg2 O4 2.0743(18) . ?
Mg2 O4 2.0743(18) 7_557 ?
Mg2 O5 2.1770(18) 7_557 ?
Mg2 O5 2.1771(18) . ?
Mg2 Mg1 3.6702(4) 7_557 ?
O5 N1 1.335(3) . ?
O2 C7 1.248(3) . ?
O4 C8 1.254(3) . ?
O3 C8 1.263(3) . ?
O1 C7 1.265(3) . ?
N1 C13 1.337(4) . ?
N1 C9 1.342(4) . ?
C8 C5 1.500(4) . ?
C7 C2 1.508(4) . ?
C2 C3 1.372(4) . ?
C2 C1 1.390(4) . ?
C11 C10 1.381(4) . ?
C11 C12 1.391(4) . ?
C11 C11 1.482(5) 5_567 ?
C13 C12 1.372(4) . ?
C13 H13A 0.92(3) . ?
C12 H12A 0.95(4) . ?
C5 C4 1.383(4) . ?
C5 C6 1.385(4) . ?
C6 C1 1.382(4) 6 ?
C6 H6A 1.04(4) . ?
C4 C3 1.382(4) 6 ?
C4 H4A 1.00(4) . ?
C3 C4 1.382(4) 6_556 ?
C3 H3A 0.89(4) . ?
C1 C6 1.382(4) 6_556 ?
C1 H1A 1.04(4) . ?
C9 C10 1.373(4) . ?
C9 H9A 0.98(4) . ?
C10 H10A 1.00(4) . ?
C16 C17 1.211(19) . ?
C16 C15 1.468(15) . ?
C16 H16 0.9300 . ?
N2 C14 1.134(7) . ?
C15 C14 1.498(8) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C17 H17A 0.9300 . ?
C17 H17B 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 173.15(12) 2_556 . ?
O3 Mg1 O2 91.52(8) 2_556 2_556 ?
O3 Mg1 O2 93.28(8) . 2_556 ?
O3 Mg1 O2 93.28(8) 2_556 . ?
O3 Mg1 O2 91.53(8) . . ?
O2 Mg1 O2 90.92(11) 2_556 . ?
O3 Mg1 O5 90.49(7) 2_556 . ?
O3 Mg1 O5 84.82(8) . . ?
O2 Mg1 O5 177.63(8) 2_556 . ?
O2 Mg1 O5 87.71(7) . . ?
O3 Mg1 O5 84.82(8) 2_556 2_556 ?
O3 Mg1 O5 90.49(7) . 2_556 ?
O2 Mg1 O5 87.71(7) 2_556 2_556 ?
O2 Mg1 O5 177.63(8) . 2_556 ?
O5 Mg1 O5 93.72(11) . 2_556 ?
O3 Mg1 Mg2 111.72(5) 2_556 . ?
O3 Mg1 Mg2 66.29(5) . . ?
O2 Mg1 Mg2 145.41(6) 2_556 . ?
O2 Mg1 Mg2 63.54(5) . . ?
O5 Mg1 Mg2 32.29(5) . . ?
O5 Mg1 Mg2 118.50(6) 2_556 . ?
O3 Mg1 Mg2 66.28(5) 2_556 2_556 ?
O3 Mg1 Mg2 111.72(5) . 2_556 ?
O2 Mg1 Mg2 63.54(5) 2_556 2_556 ?
O2 Mg1 Mg2 145.41(6) . 2_556 ?
O5 Mg1 Mg2 118.50(6) . 2_556 ?
O5 Mg1 Mg2 32.29(5) 2_556 2_556 ?
Mg2 Mg1 Mg2 148.77(3) . 2_556 ?
O1 Mg2 O1 180.0 . 7_557 ?
O1 Mg2 O4 88.15(7) . . ?
O1 Mg2 O4 91.85(7) 7_557 . ?
O1 Mg2 O4 91.85(7) . 7_557 ?
O1 Mg2 O4 88.15(7) 7_557 7_557 ?
O4 Mg2 O4 180.00(11) . 7_557 ?
O1 Mg2 O5 89.13(7) . 7_557 ?
O1 Mg2 O5 90.86(7) 7_557 7_557 ?
O4 Mg2 O5 85.04(7) . 7_557 ?
O4 Mg2 O5 94.96(7) 7_557 7_557 ?
O1 Mg2 O5 90.86(7) . . ?
O1 Mg2 O5 89.14(7) 7_557 . ?
O4 Mg2 O5 94.96(7) . . ?
O4 Mg2 O5 85.04(7) 7_557 . ?
O5 Mg2 O5 180.00(9) 7_557 . ?
O1 Mg2 Mg1 73.44(5) . . ?
O1 Mg2 Mg1 106.56(5) 7_557 . ?
O4 Mg2 Mg1 68.20(5) . . ?
O4 Mg2 Mg1 111.80(5) 7_557 . ?
O5 Mg2 Mg1 148.05(5) 7_557 . ?
O5 Mg2 Mg1 31.95(5) . . ?
O1 Mg2 Mg1 106.56(5) . 7_557 ?
O1 Mg2 Mg1 73.44(5) 7_557 7_557 ?
O4 Mg2 Mg1 111.80(5) . 7_557 ?
O4 Mg2 Mg1 68.20(5) 7_557 7_557 ?
O5 Mg2 Mg1 31.96(5) 7_557 7_557 ?
O5 Mg2 Mg1 148.05(5) . 7_557 ?
Mg1 Mg2 Mg1 180.0 . 7_557 ?
N1 O5 Mg1 123.08(14) . . ?
N1 O5 Mg2 120.19(14) . . ?
Mg1 O5 Mg2 115.75(8) . . ?
C7 O2 Mg1 142.68(18) . . ?
C8 O4 Mg2 131.10(17) . . ?
C8 O3 Mg1 125.14(17) . . ?
C7 O1 Mg2 127.43(17) . . ?
O5 N1 C13 119.6(2) . . ?
O5 N1 C9 119.9(2) . . ?
C13 N1 C9 120.5(2) . . ?
O4 C8 O3 125.1(2) . . ?
O4 C8 C5 118.8(2) . . ?
O3 C8 C5 116.0(2) . . ?
O2 C7 O1 126.1(2) . . ?
O2 C7 C2 116.8(2) . . ?
O1 C7 C2 117.0(2) . . ?
C3 C2 C1 118.5(3) . . ?
C3 C2 C7 122.1(3) . . ?
C1 C2 C7 119.2(2) . . ?
C10 C11 C12 116.6(3) . . ?
C10 C11 C11 121.9(3) . 5_567 ?
C12 C11 C11 121.4(3) . 5_567 ?
N1 C13 C12 120.8(3) . . ?
N1 C13 H13A 115.5(18) . . ?
C12 C13 H13A 123.7(18) . . ?
C13 C12 C11 120.6(3) . . ?
C13 C12 H12A 119(2) . . ?
C11 C12 H12A 121(2) . . ?
C4 C5 C6 118.3(3) . . ?
C4 C5 C8 120.9(3) . . ?
C6 C5 C8 120.7(2) . . ?
C1 C6 C5 120.9(3) 6 . ?
C1 C6 H6A 121(2) 6 . ?
C5 C6 H6A 118(2) . . ?
C3 C4 C5 120.6(3) 6 . ?
C3 C4 H4A 118(2) 6 . ?
C5 C4 H4A 121(2) . . ?
C2 C3 C4 121.1(3) . 6_556 ?
C2 C3 H3A 119(3) . . ?
C4 C3 H3A 119(3) 6_556 . ?
C6 C1 C2 120.4(3) 6_556 . ?
C6 C1 H1A 120(2) 6_556 . ?
C2 C1 H1A 119(2) . . ?
N1 C9 C10 120.0(3) . . ?
N1 C9 H9A 117(2) . . ?
C10 C9 H9A 122(2) . . ?
C9 C10 C11 121.4(3) . . ?
C9 C10 H10A 117(2) . . ?
C11 C10 H10A 121(2) . . ?
C17 C16 C15 117.2(14) . . ?
C17 C16 H16 121.4 . . ?
C15 C16 H16 121.4 . . ?
C16 C15 C14 116.9(10) . . ?
C16 C15 H15A 108.1 . . ?
C14 C15 H15A 108.1 . . ?
C16 C15 H15B 108.1 . . ?
C14 C15 H15B 108.1 . . ?
H15A C15 H15B 107.3 . . ?
C16 C17 H17A 120.0 . . ?
C16 C17 H17B 120.0 . . ?
H17A C17 H17B 120.0 . . ?
N2 C14 C15 178.0(16) . . ?

_refine_diff_density_max         0.516
_refine_diff_density_min         -0.693
_refine_diff_density_rms         0.074

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_b
_database_code_depnum_ccdc_archive 'CCDC 1434821'
_audit_update_record             
;
2015-12-31 deposited with the CCDC.
2016-10-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H16 N2 Mg2 O10,2(C4H5N)'
_chemical_formula_sum            'C34 H26 Mg2 N4 O10'
_chemical_formula_weight         699.21

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                   18.1652(13)
_cell_length_b                   17.2466(12)
_cell_length_c                   13.4921(10)
_cell_angle_alpha                90
_cell_angle_beta                 129.4000(10)
_cell_angle_gamma                90
_cell_volume                     3266.3(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3898
_cell_measurement_theta_min      2.90
_cell_measurement_theta_max      25.13

_exptl_crystal_description       stick
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_F_000             1448
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.140
_shelx_estimated_absorpt_T_min   0.921
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6901
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            8121
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.871
_diffrn_reflns_theta_max         25.135
_diffrn_reflns_theta_full        25.135
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2916
_reflns_number_gt                2264
_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    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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)+(0.0738P)²+6.5762P] 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         2916
_refine_ls_number_parameters     260
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0664
_refine_ls_R_factor_gt           0.0499
_refine_ls_wR_factor_ref         0.1446
_refine_ls_wR_factor_gt          0.1312
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.051
_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 0.19347(6) 0.7500 0.0167(3) Uani 1 2 d S T P . .
Mg2 Mg 0.2500 0.2500 1.0000 0.0164(3) Uani 1 2 d S . P . .
O5 O 0.09932(12) 0.27847(10) 0.88938(17) 0.0224(4) Uani 1 1 d . . . . .
O2 O 0.08878(12) 0.11102(10) 0.87900(17) 0.0247(4) Uani 1 1 d . . . . .
O4 O 0.07547(12) 0.19911(10) 0.68685(17) 0.0226(4) Uani 1 1 d . . . . .
O3 O 0.23074(12) 0.18909(10) 0.85221(17) 0.0229(4) Uani 1 1 d . . . . .
O1 O 0.23126(12) 0.14687(10) 1.05926(17) 0.0231(4) Uani 1 1 d . . . . .
N1 N 0.07298(14) 0.33949(12) 0.9217(2) 0.0205(5) Uani 1 1 d . . . . .
C8 C 0.15659(18) 0.16980(15) 0.7435(2) 0.0201(6) Uani 1 1 d . . . . .
C11 C 0.01517(17) 0.46611(15) 0.9831(2) 0.0235(6) Uani 1 1 d . . . . .
C7 C 0.16220(18) 0.10074(14) 0.9926(2) 0.0208(6) Uani 1 1 d . . . . .
C12 C 0.0593(2) 0.47491(17) 0.9289(3) 0.0289(6) Uani 1 1 d . . . . .
C13 C 0.0883(2) 0.41116(16) 0.9002(3) 0.0264(6) Uani 1 1 d . . . . .
C2 C 0.16612(18) 0.02641(15) 1.0550(3) 0.0233(6) Uani 1 1 d . . . . .
C6 C 0.2425(2) 0.05781(18) 0.7376(3) 0.0373(8) Uani 1 1 d . . . . .
C5 C 0.16271(18) 0.10466(15) 0.6741(2) 0.0226(6) Uani 1 1 d . . . . .
C4 C 0.0856(2) 0.08705(18) 0.5479(3) 0.0353(7) Uani 1 1 d . . . . .
C3 C 0.0877(2) -0.02258(17) 0.9891(3) 0.0339(7) Uani 1 1 d . . . . .
C1 C 0.2437(2) 0.00742(18) 1.1789(3) 0.0374(8) Uani 1 1 d . . . . .
C9 C 0.0315(2) 0.32834(17) 0.9751(3) 0.0292(6) Uani 1 1 d . . . . .
C10 C 0.0021(2) 0.39055(17) 1.0055(3) 0.0301(7) Uani 1 1 d . . . . .
C14 C 0.1377(4) 0.3018(4) 0.3370(6) 0.102(2) Uani 1 1 d . . . . .
N2 N 0.1150(4) 0.3442(5) 0.3754(7) 0.177(3) Uani 1 1 d . . . . .
C16 C 0.1746(6) 0.1802(4) 0.2846(7) 0.154(4) Uani 1 1 d D . . . .
H16 H 0.1950 0.1632 0.2401 0.231 Uiso 1 1 calc R U . . .
C15 C 0.1691(4) 0.2523(4) 0.2890(6) 0.0964(18) Uani 1 1 d . . . . .
H15 H 0.1908 0.2788 0.2519 0.145 Uiso 1 1 calc R U . . .
C17 C 0.1554(7) 0.1221(6) 0.3350(8) 0.225(7) Uani 1 1 d D . . . .
H17A H 0.1670 0.0727 0.3144 0.338 Uiso 1 1 calc R U . . .
H17B H 0.1959 0.1278 0.4265 0.338 Uiso 1 1 calc R U . . .
H17C H 0.0900 0.1252 0.2994 0.338 Uiso 1 1 calc R U . . .
H12A H 0.075(2) 0.5230(18) 0.917(3) 0.033(8) Uiso 1 1 d . . . . .
H10A H -0.026(2) 0.3810(19) 1.046(3) 0.045(9) Uiso 1 1 d . . . . .
H3A H 0.034(3) -0.008(2) 0.903(4) 0.050(10) Uiso 1 1 d . . . . .
H13A H 0.119(2) 0.4168(17) 0.869(3) 0.029(8) Uiso 1 1 d . . . . .
H9A H 0.022(3) 0.276(2) 0.986(3) 0.049(10) Uiso 1 1 d . . . . .
H4A H 0.029(3) 0.123(2) 0.508(3) 0.054(10) Uiso 1 1 d . . . . .
H1A H 0.298(3) 0.041(2) 1.224(4) 0.056(11) Uiso 1 1 d . . . . .
H6A H 0.301(2) 0.071(2) 0.828(3) 0.050(10) Uiso 1 1 d . . . . .


_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 O2 2.0221(19) . ?
Mg1 O2 2.0221(19) 2_556 ?
Mg1 O4 2.0242(17) . ?
Mg1 O4 2.0242(17) 2_556 ?
Mg1 O5 2.1525(18) . ?
Mg1 O5 2.1525(18) 2_556 ?
Mg1 Mg2 3.6750(4) . ?
Mg1 Mg2 3.6750(4) 2_556 ?
Mg2 O1 2.0650(17) . ?
Mg2 O1 2.0650(17) 7_557 ?
Mg2 O3 2.0775(17) 7_557 ?
Mg2 O3 2.0776(17) . ?
Mg2 O5 2.1851(17) . ?
Mg2 O5 2.1851(17) 7_557 ?
Mg2 Mg1 3.6750(4) 7_557 ?
O5 N1 1.339(3) . ?
O2 C7 1.251(3) . ?
O4 C8 1.258(3) . ?
O3 C8 1.253(3) . ?
O1 C7 1.258(3) . ?
N1 C13 1.339(4) . ?
N1 C9 1.346(4) . ?
C8 C5 1.511(4) . ?
C11 C10 1.392(4) . ?
C11 C12 1.394(4) . ?
C11 C11 1.482(5) 5_567 ?
C7 C2 1.510(4) . ?
C12 C13 1.377(4) . ?
C12 H12A 0.92(3) . ?
C13 H13A 0.89(3) . ?
C2 C1 1.378(4) . ?
C2 C3 1.388(4) . ?
C6 C5 1.383(4) . ?
C6 C1 1.384(4) 6 ?
C6 H6A 1.01(4) . ?
C5 C4 1.388(4) . ?
C4 C3 1.381(4) 6 ?
C4 H4A 1.01(4) . ?
C3 C4 1.381(4) 6_556 ?
C3 H3A 0.96(4) . ?
C1 C6 1.384(4) 6_556 ?
C1 H1A 0.96(4) . ?
C9 C10 1.373(4) . ?
C9 H9A 0.94(4) . ?
C10 H10A 0.97(3) . ?
C14 N2 1.116(7) . ?
C14 C15 1.393(8) . ?
C16 C15 1.252(8) . ?
C16 C17 1.375(7) . ?
C16 H16 0.9300 . ?
C15 H15 0.9300 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 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
O2 Mg1 O2 90.63(11) . 2_556 ?
O2 Mg1 O4 90.74(8) . . ?
O2 Mg1 O4 93.14(8) 2_556 . ?
O2 Mg1 O4 93.14(8) . 2_556 ?
O2 Mg1 O4 90.74(8) 2_556 2_556 ?
O4 Mg1 O4 174.49(12) . 2_556 ?
O2 Mg1 O5 87.63(7) . . ?
O2 Mg1 O5 177.68(7) 2_556 . ?
O4 Mg1 O5 85.35(7) . . ?
O4 Mg1 O5 90.89(7) 2_556 . ?
O2 Mg1 O5 177.68(7) . 2_556 ?
O2 Mg1 O5 87.63(7) 2_556 2_556 ?
O4 Mg1 O5 90.89(7) . 2_556 ?
O4 Mg1 O5 85.35(7) 2_556 2_556 ?
O5 Mg1 O5 94.15(10) . 2_556 ?
O2 Mg1 Mg2 63.30(5) . . ?
O2 Mg1 Mg2 145.32(6) 2_556 . ?
O4 Mg1 Mg2 66.49(5) . . ?
O4 Mg1 Mg2 111.93(5) 2_556 . ?
O5 Mg1 Mg2 32.36(4) . . ?
O5 Mg1 Mg2 118.90(6) 2_556 . ?
O2 Mg1 Mg2 145.32(6) . 2_556 ?
O2 Mg1 Mg2 63.30(5) 2_556 2_556 ?
O4 Mg1 Mg2 111.93(5) . 2_556 ?
O4 Mg1 Mg2 66.49(5) 2_556 2_556 ?
O5 Mg1 Mg2 118.91(6) . 2_556 ?
O5 Mg1 Mg2 32.36(4) 2_556 2_556 ?
Mg2 Mg1 Mg2 149.23(3) . 2_556 ?
O1 Mg2 O1 180.00(5) . 7_557 ?
O1 Mg2 O3 91.87(7) . 7_557 ?
O1 Mg2 O3 88.13(7) 7_557 7_557 ?
O1 Mg2 O3 88.13(7) . . ?
O1 Mg2 O3 91.87(7) 7_557 . ?
O3 Mg2 O3 180.0 7_557 . ?
O1 Mg2 O5 90.87(7) . . ?
O1 Mg2 O5 89.14(7) 7_557 . ?
O3 Mg2 O5 85.23(7) 7_557 . ?
O3 Mg2 O5 94.77(7) . . ?
O1 Mg2 O5 89.13(7) . 7_557 ?
O1 Mg2 O5 90.87(7) 7_557 7_557 ?
O3 Mg2 O5 94.77(7) 7_557 7_557 ?
O3 Mg2 O5 85.23(7) . 7_557 ?
O5 Mg2 O5 180.00(9) . 7_557 ?
O1 Mg2 Mg1 73.47(5) . . ?
O1 Mg2 Mg1 106.53(5) 7_557 . ?
O3 Mg2 Mg1 111.86(5) 7_557 . ?
O3 Mg2 Mg1 68.15(5) . . ?
O5 Mg2 Mg1 31.82(5) . . ?
O5 Mg2 Mg1 148.18(5) 7_557 . ?
O1 Mg2 Mg1 106.53(5) . 7_557 ?
O1 Mg2 Mg1 73.47(5) 7_557 7_557 ?
O3 Mg2 Mg1 68.14(5) 7_557 7_557 ?
O3 Mg2 Mg1 111.85(5) . 7_557 ?
O5 Mg2 Mg1 148.18(5) . 7_557 ?
O5 Mg2 Mg1 31.82(5) 7_557 7_557 ?
Mg1 Mg2 Mg1 180.0 . 7_557 ?
N1 O5 Mg1 123.05(14) . . ?
N1 O5 Mg2 120.40(13) . . ?
Mg1 O5 Mg2 115.83(8) . . ?
C7 O2 Mg1 143.32(17) . . ?
C8 O4 Mg1 124.79(16) . . ?
C8 O3 Mg2 131.25(16) . . ?
C7 O1 Mg2 127.04(16) . . ?
C13 N1 O5 119.3(2) . . ?
C13 N1 C9 120.8(2) . . ?
O5 N1 C9 120.0(2) . . ?
O3 C8 O4 125.4(2) . . ?
O3 C8 C5 118.4(2) . . ?
O4 C8 C5 116.2(2) . . ?
C10 C11 C12 116.8(2) . . ?
C10 C11 C11 121.5(3) . 5_567 ?
C12 C11 C11 121.7(3) . 5_567 ?
O2 C7 O1 126.2(2) . . ?
O2 C7 C2 116.1(2) . . ?
O1 C7 C2 117.7(2) . . ?
C13 C12 C11 120.7(3) . . ?
C13 C12 H12A 116.9(19) . . ?
C11 C12 H12A 122.2(19) . . ?
N1 C13 C12 120.5(3) . . ?
N1 C13 H13A 118.8(19) . . ?
C12 C13 H13A 120.7(19) . . ?
C1 C2 C3 118.4(3) . . ?
C1 C2 C7 121.9(2) . . ?
C3 C2 C7 119.6(2) . . ?
C5 C6 C1 120.8(3) . 6 ?
C5 C6 H6A 121(2) . . ?
C1 C6 H6A 119(2) 6 . ?
C6 C5 C4 118.5(2) . . ?
C6 C5 C8 120.7(2) . . ?
C4 C5 C8 120.6(2) . . ?
C3 C4 C5 120.4(3) 6 . ?
C3 C4 H4A 125(2) 6 . ?
C5 C4 H4A 114(2) . . ?
C4 C3 C2 120.9(3) 6_556 . ?
C4 C3 H3A 121(2) 6_556 . ?
C2 C3 H3A 118(2) . . ?
C2 C1 C6 120.8(3) . 6_556 ?
C2 C1 H1A 118(2) . . ?
C6 C1 H1A 121(2) 6_556 . ?
N1 C9 C10 120.3(3) . . ?
N1 C9 H9A 116(2) . . ?
C10 C9 H9A 124(2) . . ?
C9 C10 C11 120.9(3) . . ?
C9 C10 H10A 119(2) . . ?
C11 C10 H10A 120(2) . . ?
N2 C14 C15 176.6(8) . . ?
C15 C16 C17 130.4(11) . . ?
C15 C16 H16 114.8 . . ?
C17 C16 H16 114.8 . . ?
C16 C15 C14 134.4(8) . . ?
C16 C15 H15 112.8 . . ?
C14 C15 H15 112.8 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?

_refine_diff_density_max         0.606
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.064

