# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_FeDAB-6H2O
_database_code_depnum_ccdc_archive 'CCDC 1422201'
_audit_update_record             
;
2015-09-03 deposited with the CCDC.
2015-11-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            {H3N(CH2)4NH3}[Fe2(C2O4)3](H2O)6
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H26 Fe2 N2 O18'
_chemical_formula_sum            'C10 H26 Fe2 N2 O18'
_chemical_formula_weight         574.03

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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   8.2586(9)
_cell_length_b                   15.8638(17)
_cell_length_c                   9.4209(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 113.1900(10)
_cell_angle_gamma                90.00
_cell_volume                     1134.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       platelet
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.680
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             592
_exptl_absorpt_coefficient_mu    1.364
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6851
_exptl_absorpt_correction_T_max  0.8987
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71069
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode with a mirror focusing unit'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX CCD-detector'
_diffrn_measurement_method       'φ and ω'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            6475
_diffrn_reflns_av_R_equivalents  0.0114
_diffrn_reflns_av_sigmaI/netI    0.0129
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         2.57
_diffrn_reflns_theta_max         28.76
_reflns_number_total             2699
_reflns_number_gt                2592
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_structure_solution    'SIR-2002 (Burla et al., 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'yadokari-XG (K. Wakita, 2000)'
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0303P)²+0.4219P] 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         2699
_refine_ls_number_parameters     198
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0205
_refine_ls_R_factor_gt           0.0196
_refine_ls_wR_factor_ref         0.0535
_refine_ls_wR_factor_gt          0.0529
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.002
_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
Fe1 Fe 0.527480(18) 0.669966(9) 0.958035(17) 0.01163(6) Uani 1 1 d . . .
O4 O 0.24755(10) 0.67737(5) 0.83600(9) 0.01611(16) Uani 1 1 d . . .
O3 O 0.54540(10) 0.76675(5) 1.12135(9) 0.01503(16) Uani 1 1 d . . .
O2 O 0.50434(9) 0.74902(5) 0.77290(9) 0.01422(15) Uani 1 1 d . . .
O1 O 0.80398(10) 0.68853(5) 1.06562(9) 0.01491(15) Uani 1 1 d . . .
O6 O 0.51242(11) 0.58416(5) 1.12307(9) 0.01597(16) Uani 1 1 d . . .
O8 O 0.74618(12) 0.67726(5) 0.66391(11) 0.01918(18) Uani 1 1 d . . .
O5 O 0.53490(10) 0.55290(5) 0.85179(9) 0.01613(16) Uani 1 1 d . . .
O9 O 0.06139(12) 0.59842(6) 0.99772(10) 0.01854(17) Uani 1 1 d . . .
O7 O 0.46081(15) 0.62104(9) 1.39727(14) 0.0428(3) Uani 1 1 d . . .
N1 N 0.69365(13) 0.99763(7) 0.77191(12) 0.01644(19) Uani 1 1 d . . .
C5 C 0.57830(15) 1.00985(7) 0.97885(13) 0.0165(2) Uani 1 1 d . . .
C2 C 0.20015(13) 0.72080(6) 0.71591(12) 0.01247(19) Uani 1 1 d . . .
C3 C 0.49370(13) 0.50878(7) 1.07898(12) 0.01290(19) Uani 1 1 d . . .
C4 C 0.54523(15) 0.97819(8) 0.81860(13) 0.0178(2) Uani 1 1 d . . .
C1 C 0.34949(13) 0.76423(6) 0.68109(12) 0.01197(19) Uani 1 1 d . . .
H6 H 0.599(2) 1.0695(11) 0.9819(18) 0.029(4) Uiso 1 1 d . . .
H4 H 0.445(2) 1.0038(9) 0.7443(17) 0.020(4) Uiso 1 1 d . . .
H7 H 0.681(2) 0.9839(10) 1.0505(17) 0.024(4) Uiso 1 1 d . . .
H5 H 0.533(2) 0.9220(11) 0.8152(19) 0.029(4) Uiso 1 1 d . . .
H3 H 0.165(2) 0.5206(10) 1.175(2) 0.027(4) Uiso 1 1 d . . .
H2 H 0.212(2) 0.4480(11) 1.2769(18) 0.024(4) Uiso 1 1 d . . .
H1 H 0.283(2) 0.5268(10) 1.3318(19) 0.025(4) Uiso 1 1 d . . .
H10 H 0.702(2) 0.7084(12) 0.7026(19) 0.032(5) Uiso 1 1 d . . .
H11 H 0.830(3) 0.6976(12) 0.659(2) 0.034(5) Uiso 1 1 d . . .
H13 H 0.107(2) 0.6247(11) 0.955(2) 0.032(4) Uiso 1 1 d . . .
H12 H -0.010(2) 0.6293(12) 1.012(2) 0.035(5) Uiso 1 1 d . . .
H9 H 0.495(2) 0.6170(12) 0.328(2) 0.042(5) Uiso 1 1 d . . .
H8 H 0.548(3) 0.6345(14) 0.471(2) 0.049(6) Uiso 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Fe1 0.01031(9) 0.01236(9) 0.01176(9) 0.00030(5) 0.00386(6) -0.00010(5)
O4 0.0116(4) 0.0201(4) 0.0168(4) 0.0054(3) 0.0058(3) -0.0005(3)
O3 0.0097(3) 0.0171(4) 0.0172(4) -0.0028(3) 0.0042(3) 0.0013(3)
O2 0.0097(3) 0.0171(4) 0.0156(4) 0.0019(3) 0.0046(3) -0.0003(3)
O1 0.0114(3) 0.0179(4) 0.0156(4) -0.0035(3) 0.0055(3) 0.0009(3)
O6 0.0218(4) 0.0142(4) 0.0138(4) -0.0011(3) 0.0091(3) -0.0004(3)
O8 0.0159(4) 0.0217(4) 0.0245(4) -0.0025(3) 0.0128(4) -0.0017(3)
O5 0.0210(4) 0.0152(4) 0.0151(4) 0.0006(3) 0.0103(3) -0.0003(3)
O9 0.0189(4) 0.0189(4) 0.0230(4) 0.0034(3) 0.0138(3) 0.0019(3)
O7 0.0382(6) 0.0701(8) 0.0296(6) -0.0262(5) 0.0236(5) -0.0319(6)
N1 0.0156(4) 0.0207(5) 0.0152(5) 0.0013(4) 0.0083(4) 0.0012(4)
C5 0.0174(5) 0.0193(5) 0.0158(5) -0.0012(4) 0.0098(4) -0.0023(4)
C2 0.0116(4) 0.0118(4) 0.0159(5) -0.0016(4) 0.0074(4) -0.0014(3)
C3 0.0104(4) 0.0172(5) 0.0113(5) -0.0005(4) 0.0045(4) 0.0011(4)
C4 0.0185(5) 0.0214(6) 0.0173(5) -0.0025(4) 0.0109(4) -0.0046(4)
C1 0.0114(4) 0.0119(5) 0.0143(5) -0.0024(3) 0.0069(4) -0.0019(3)

_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
Fe1 O2 2.0949(8) . ?
Fe1 O6 2.1067(8) . ?
Fe1 O5 2.1219(8) . ?
Fe1 O1 2.1227(8) . ?
Fe1 O3 2.1371(8) . ?
Fe1 O4 2.1417(8) . ?
O4 C2 1.2486(13) . ?
O3 C2 1.2527(13) 4_676 ?
O2 C1 1.2532(13) . ?
O1 C1 1.2507(13) 4_676 ?
O6 C3 1.2553(14) . ?
O5 C3 1.2490(13) 3_667 ?
N1 C4 1.4884(14) . ?
C5 C4 1.5104(15) . ?
C5 C5 1.528(2) 3_677 ?
C2 O3 1.2527(13) 4_575 ?
C2 C1 1.5563(14) . ?
C3 O5 1.2490(13) 3_667 ?
C3 C3 1.557(2) 3_667 ?
C1 O1 1.2507(13) 4_575 ?

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 Fe1 O6 171.38(3) . . ?
O2 Fe1 O5 98.12(3) . . ?
O6 Fe1 O5 78.68(3) . . ?
O2 Fe1 O1 92.45(3) . . ?
O6 Fe1 O1 95.87(3) . . ?
O5 Fe1 O1 96.96(3) . . ?
O2 Fe1 O3 97.30(3) . . ?
O6 Fe1 O3 86.58(3) . . ?
O5 Fe1 O3 164.09(3) . . ?
O1 Fe1 O3 78.47(3) . . ?
O2 Fe1 O4 78.17(3) . . ?
O6 Fe1 O4 93.82(3) . . ?
O5 Fe1 O4 91.17(3) . . ?
O1 Fe1 O4 168.40(3) . . ?
O3 Fe1 O4 95.81(3) . . ?
C2 O4 Fe1 113.81(7) . . ?
C2 O3 Fe1 112.78(6) 4_676 . ?
C1 O2 Fe1 115.07(7) . . ?
C1 O1 Fe1 113.38(7) 4_676 . ?
C3 O6 Fe1 114.00(7) . . ?
C3 O5 Fe1 113.13(7) 3_667 . ?
C4 C5 C5 110.74(12) . 3_677 ?
O4 C2 O3 126.82(10) . 4_575 ?
O4 C2 C1 116.33(9) . . ?
O3 C2 C1 116.84(9) 4_575 . ?
O5 C3 O6 126.69(10) 3_667 . ?
O5 C3 C3 117.16(12) 3_667 3_667 ?
O6 C3 C3 116.15(12) . 3_667 ?
N1 C4 C5 112.38(9) . . ?
O1 C1 O2 126.24(9) 4_575 . ?
O1 C1 C2 117.19(9) 4_575 . ?
O2 C1 C2 116.56(9) . . ?

_diffrn_measured_fraction_theta_max 0.917
_diffrn_reflns_theta_full        28.76
_diffrn_measured_fraction_theta_full 0.917
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.049
####################################################################### 
# 
# 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_MgDAB-6H2O
_database_code_depnum_ccdc_archive 'CCDC 1422202'
_audit_update_record             
;
2015-09-03 deposited with the CCDC.
2015-11-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            {H3N(CH2)4NH3}[Mg2(C2O4)3](H2O)6
_chemical_melting_point          ?
_chemical_formula_moiety         'C10 H26 Mg2 N2 O18'
_chemical_formula_sum            'C10 H26 Mg2 N2 O18'
_chemical_formula_weight         510.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

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

_cell_length_a                   8.292(2)
_cell_length_b                   15.688(4)
_cell_length_c                   9.380(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 114.8000(10)
_cell_angle_gamma                90.00
_cell_volume                     1107.6(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             536
_exptl_absorpt_coefficient_mu    0.196
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.9619
_exptl_absorpt_correction_T_max  0.9619
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71070
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 7.31
_diffrn_reflns_number            8052
_diffrn_reflns_av_R_equivalents  0.0431
_diffrn_reflns_av_sigmaI/netI    0.0490
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         27.48
_reflns_number_total             2446
_reflns_number_gt                1915
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SIR-2002 (Burla et al., 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'yadokari-XG (K. Wakita, 2000)'
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1563P)²+0.6028P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2446
_refine_ls_number_parameters     146
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0839
_refine_ls_R_factor_gt           0.0613
_refine_ls_wR_factor_ref         0.2502
_refine_ls_wR_factor_gt          0.1980
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_restrained_S_all      1.178
_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 -0.02912(14) 0.16927(7) 0.03405(13) 0.0100(3) Uani 1 1 d . . .
O7 O -1.0398(5) -0.1216(2) -0.6013(4) 0.0430(10) Uani 1 1 d . . .
O1 O 0.1984(3) 0.31361(14) 0.4261(3) 0.0119(5) Uani 1 1 d . . .
O6 O 0.0100(3) -0.08343(14) 0.1259(3) 0.0134(5) Uani 1 1 d . . .
O5 O -0.0368(3) 0.05616(14) 0.1446(3) 0.0129(5) Uani 1 1 d . . .
O9 O -0.4388(3) -0.10012(15) 0.0023(3) 0.0172(6) Uani 1 1 d . . .
O2 O -0.0073(3) 0.24851(14) 0.2168(3) 0.0121(5) Uani 1 1 d . . .
O8 O -0.7544(3) -0.18357(15) -0.3327(3) 0.0182(6) Uani 1 1 d . . .
O3 O 0.4538(3) 0.23627(14) 0.3710(3) 0.0129(5) Uani 1 1 d . . .
O4 O 0.2460(3) 0.17884(14) 0.1518(3) 0.0127(5) Uani 1 1 d . . .
N1 N -0.6960(4) -0.00086(18) -0.2759(3) 0.0153(6) Uani 1 1 d . . .
C1 C 0.1481(4) 0.26533(19) 0.3094(4) 0.0095(6) Uani 1 1 d . . .
C2 C 0.2971(4) 0.22265(19) 0.2743(4) 0.0099(6) Uani 1 1 d . . .
C3 C -0.0077(4) -0.0078(2) 0.0787(4) 0.0108(6) Uani 1 1 d . . .
C4 C -0.5452(5) 0.0199(2) -0.3179(4) 0.0174(7) Uani 1 1 d . . .
C5 C -0.5793(5) -0.0110(2) -0.4819(4) 0.0161(7) Uani 1 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Mg1 0.0096(6) 0.0104(6) 0.0093(6) 0.0002(4) 0.0032(5) 0.0002(4)
O7 0.043(2) 0.066(2) 0.0302(18) 0.0253(16) 0.0259(17) 0.0337(17)
O1 0.0099(11) 0.0138(11) 0.0112(12) -0.0020(8) 0.0036(10) 0.0004(8)
O6 0.0191(12) 0.0101(11) 0.0116(11) 0.0007(8) 0.0072(10) -0.0002(9)
O5 0.0171(12) 0.0103(11) 0.0134(12) -0.0016(8) 0.0086(10) -0.0005(8)
O9 0.0192(13) 0.0168(12) 0.0191(13) -0.0033(10) 0.0116(11) -0.0020(9)
O2 0.0079(11) 0.0144(11) 0.0131(12) -0.0009(9) 0.0036(10) -0.0001(8)
O8 0.0164(13) 0.0192(12) 0.0219(14) 0.0013(10) 0.0107(11) 0.0017(9)
O3 0.0094(11) 0.0138(11) 0.0136(12) -0.0030(9) 0.0030(9) 0.0003(8)
O4 0.0091(11) 0.0162(11) 0.0124(12) -0.0040(9) 0.0039(10) -0.0004(8)
N1 0.0141(14) 0.0192(14) 0.0154(14) 0.0016(11) 0.0092(12) 0.0003(11)
C1 0.0097(14) 0.0096(14) 0.0099(15) 0.0019(11) 0.0045(12) 0.0009(10)
C2 0.0087(14) 0.0079(13) 0.0133(15) 0.0011(11) 0.0050(12) 0.0004(10)
C3 0.0086(14) 0.0138(15) 0.0091(15) -0.0003(12) 0.0029(12) -0.0010(11)
C4 0.0157(16) 0.0239(18) 0.0166(17) -0.0025(13) 0.0105(15) -0.0068(13)
C5 0.0171(17) 0.0196(16) 0.0144(17) -0.0026(12) 0.0094(14) -0.0037(13)

_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 2.063(2) . ?
Mg1 O1 2.069(3) 4_565 ?
Mg1 O5 2.070(2) . ?
Mg1 O6 2.071(2) 3 ?
Mg1 O4 2.082(3) . ?
Mg1 O3 2.091(2) 4_565 ?
Mg1 C3 2.803(3) . ?
Mg1 C3 2.811(3) 3 ?
Mg1 C1 2.814(3) . ?
Mg1 C1 2.815(3) 4_565 ?
Mg1 C2 2.818(3) 4_565 ?
Mg1 C2 2.825(3) . ?
O1 C1 1.250(4) . ?
O1 Mg1 2.069(3) 4_666 ?
O6 C3 1.254(4) . ?
O6 Mg1 2.071(2) 3 ?
O5 C3 1.253(4) . ?
O2 C1 1.243(4) . ?
O3 C2 1.252(4) . ?
O3 Mg1 2.091(2) 4_666 ?
O4 C2 1.250(4) . ?
N1 C4 1.495(4) . ?
C1 C2 1.558(4) . ?
C1 Mg1 2.815(3) 4_666 ?
C2 Mg1 2.818(3) 4_666 ?
C3 C3 1.554(6) 3 ?
C3 Mg1 2.811(3) 3 ?
C4 C5 1.523(5) . ?
C5 C5 1.529(6) 3_454 ?

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 O1 91.46(9) . 4_565 ?
O2 Mg1 O5 96.36(10) . . ?
O1 Mg1 O5 95.72(10) 4_565 . ?
O2 Mg1 O6 170.78(11) . 3 ?
O1 Mg1 O6 97.44(10) 4_565 3 ?
O5 Mg1 O6 80.40(10) . 3 ?
O2 Mg1 O4 79.69(9) . . ?
O1 Mg1 O4 168.19(11) 4_565 . ?
O5 Mg1 O4 93.04(10) . . ?
O6 Mg1 O4 91.81(10) 3 . ?
O2 Mg1 O3 97.82(10) . 4_565 ?
O1 Mg1 O3 79.93(9) 4_565 4_565 ?
O5 Mg1 O3 165.25(11) . 4_565 ?
O6 Mg1 O3 86.17(10) 3 4_565 ?
O4 Mg1 O3 93.44(10) . 4_565 ?
O2 Mg1 C3 119.66(10) . . ?
O1 Mg1 C3 100.92(10) 4_565 . ?
O5 Mg1 C3 24.35(9) . . ?
O6 Mg1 C3 56.28(9) 3 . ?
O4 Mg1 C3 90.31(9) . . ?
O3 Mg1 C3 142.37(10) 4_565 . ?
O2 Mg1 C3 150.48(10) . 3 ?
O1 Mg1 C3 101.63(10) 4_565 3 ?
O5 Mg1 C3 56.41(9) . 3 ?
O6 Mg1 C3 24.22(9) 3 3 ?
O4 Mg1 C3 89.82(9) . 3 ?
O3 Mg1 C3 110.38(10) 4_565 3 ?
C3 Mg1 C3 32.13(12) . 3 ?
O2 Mg1 C1 23.73(8) . . ?
O1 Mg1 C1 114.96(10) 4_565 . ?
O5 Mg1 C1 96.50(10) . . ?
O6 Mg1 C1 147.59(10) 3 . ?
O4 Mg1 C1 55.97(9) . . ?
O3 Mg1 C1 98.11(10) 4_565 . ?
C3 Mg1 C1 114.67(10) . . ?
C3 Mg1 C1 136.95(10) 3 . ?
O2 Mg1 C1 97.28(9) . 4_565 ?
O1 Mg1 C1 23.99(9) 4_565 4_565 ?
O5 Mg1 C1 117.90(10) . 4_565 ?
O6 Mg1 C1 91.85(10) 3 4_565 ?
O4 Mg1 C1 149.01(10) . 4_565 ?
O3 Mg1 C1 56.15(9) 4_565 4_565 ?
C3 Mg1 C1 116.98(10) . 4_565 ?
C3 Mg1 C1 105.43(9) 3 4_565 ?
C1 Mg1 C1 117.27(6) . 4_565 ?
O2 Mg1 C2 100.99(10) . 4_565 ?
O1 Mg1 C2 56.05(9) 4_565 4_565 ?
O5 Mg1 C2 146.82(10) . 4_565 ?
O6 Mg1 C2 86.07(10) 3 4_565 ?
O4 Mg1 C2 117.68(10) . 4_565 ?
O3 Mg1 C2 24.24(9) 4_565 4_565 ?
C3 Mg1 C2 134.64(10) . 4_565 ?
C3 Mg1 C2 108.29(9) 3 4_565 ?
C1 Mg1 C2 110.62(10) . 4_565 ?
C1 Mg1 C2 32.10(8) 4_565 4_565 ?
O2 Mg1 C2 55.79(9) . . ?
O1 Mg1 C2 146.63(10) 4_565 . ?
O5 Mg1 C2 94.29(10) . . ?
O6 Mg1 C2 115.60(10) 3 . ?
O4 Mg1 C2 23.92(9) . . ?
O3 Mg1 C2 97.00(10) 4_565 . ?
C3 Mg1 C2 101.25(10) . . ?
C3 Mg1 C2 110.40(9) 3 . ?
C1 Mg1 C2 32.07(8) . . ?
C1 Mg1 C2 141.31(10) 4_565 . ?
C2 Mg1 C2 118.85(6) 4_565 . ?
C1 O1 Mg1 113.71(19) . 4_666 ?
C3 O6 Mg1 113.1(2) . 3 ?
C3 O5 Mg1 112.72(19) . . ?
C1 O2 Mg1 114.38(19) . . ?
C2 O3 Mg1 112.47(19) . 4_666 ?
C2 O4 Mg1 113.62(19) . . ?
O2 C1 O1 127.5(3) . . ?
O2 C1 C2 116.3(3) . . ?
O1 C1 C2 116.3(3) . . ?
O2 C1 Mg1 41.90(14) . . ?
O1 C1 Mg1 169.2(2) . . ?
C2 C1 Mg1 74.36(17) . . ?
O2 C1 Mg1 169.1(2) . 4_666 ?
O1 C1 Mg1 42.30(15) . 4_666 ?
C2 C1 Mg1 74.06(17) . 4_666 ?
Mg1 C1 Mg1 148.05(12) . 4_666 ?
O4 C2 O3 127.4(3) . . ?
O4 C2 C1 116.0(3) . . ?
O3 C2 C1 116.6(3) . . ?
O4 C2 Mg1 168.1(2) . 4_666 ?
O3 C2 Mg1 43.29(14) . 4_666 ?
C1 C2 Mg1 73.84(17) . 4_666 ?
O4 C2 Mg1 42.46(15) . . ?
O3 C2 Mg1 169.6(2) . . ?
C1 C2 Mg1 73.57(17) . . ?
Mg1 C2 Mg1 147.05(12) 4_666 . ?
O5 C3 O6 127.0(3) . . ?
O5 C3 C3 116.9(3) . 3 ?
O6 C3 C3 116.1(3) . 3 ?
O5 C3 Mg1 42.92(14) . . ?
O6 C3 Mg1 168.9(2) . . ?
C3 C3 Mg1 74.2(2) 3 . ?
O5 C3 Mg1 168.6(2) . 3 ?
O6 C3 Mg1 42.65(15) . 3 ?
C3 C3 Mg1 73.6(2) 3 3 ?
Mg1 C3 Mg1 147.87(12) . 3 ?
N1 C4 C5 112.0(3) . . ?
C4 C5 C5 109.9(3) . 3_454 ?

_diffrn_measured_fraction_theta_max 0.961
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_full 0.961
_refine_diff_density_max         1.103
_refine_diff_density_min         -0.982
_refine_diff_density_rms         0.295
