# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2017

####################################################################### 
# 
# 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_AEMOF-7-Cu
_database_code_depnum_ccdc_archive 'CCDC 1519903'
_audit_update_record             
;
2016-11-29 deposited with the CCDC.
2017-01-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            AEMOF-7-Cu
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H23 Cu0.27 Mg1.73 N3 O17'
_chemical_formula_weight         588.58

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'
Cu Cu 0.3201 1.2651 '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      orthorhombic
_space_group_IT_number           ?
_space_group_name_H-M_alt        'P n c a'
_space_group_name_Hall           ?

_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+1/2, y+1/2, z+1/2'
'-x+1/2, -y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, -z-1/2'
'x-1/2, y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.474(3)
_cell_length_b                   15.248(3)
_cell_length_c                   16.899(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3214.2(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    211
_cell_measurement_theta_min      15
_cell_measurement_theta_max      20

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.216
_exptl_crystal_F_000             1218
_exptl_transmission_factor_min   0.92
_exptl_transmission_factor_max   0.93
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.110
_exptl_absorpt_coefficient_mu    0.310
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_T_max  0.93
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker Kappa Apex2'
_diffrn_measurement_method       'f & w scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14149
_diffrn_reflns_av_unetI/netI     0.0520
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.799
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_full        24.997
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.963
_reflns_number_total             2720
_reflns_number_gt                2073
_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       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1495P)²+7.5292P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2720
_refine_ls_number_parameters     196
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0928
_refine_ls_R_factor_gt           0.0699
_refine_ls_wR_factor_ref         0.2867
_refine_ls_wR_factor_gt          0.2719
_refine_ls_goodness_of_fit_ref   1.205
_refine_ls_restrained_S_all      1.205
_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
Cu1 Cu 0.2500 0.5000 0.39148(11) 0.0238(8) Uani 0.154(9) 2 d S T P . .
Mg1 Mg 0.2500 0.5000 0.39148(11) 0.0238(8) Uani 0.846(9) 2 d S T P . .
Cu2 Cu 0.5000 0.5000 0.5000 0.0220(9) Uani 0.117(9) 2 d S . P . .
Mg2 Mg 0.5000 0.5000 0.5000 0.0220(9) Uani 0.883(9) 2 d S . P . .
O2 O 0.3679(3) 0.4509(2) 0.3229(2) 0.0319(9) Uani 1 1 d . . . . .
C3 C 0.4514(4) 0.4092(3) 0.3419(3) 0.0294(11) Uani 1 1 d . . . . .
O4 O 0.5039(3) 0.4136(2) 0.4048(2) 0.0298(9) Uani 1 1 d . . . . .
O6 O 0.3383(3) 0.4865(2) 0.5036(2) 0.0285(9) Uani 1 1 d . . . . .
N1 N 0.2500 0.5000 0.5420(4) 0.0319(15) Uani 1 2 d S T P . .
O12 O 0.2500 0.5000 0.6216(4) 0.0433(15) Uani 1 2 d S T P . .
O13 O 0.4842(3) 0.6039(2) 0.4258(2) 0.0295(9) Uani 1 1 d . . . . .
C10 C 0.4170(4) 0.6405(3) 0.3846(3) 0.0310(12) Uani 1 1 d . . . . .
O11 O 0.3194(3) 0.6216(2) 0.3847(2) 0.0309(9) Uani 1 1 d . . . . .
C12 C 0.4521(4) 0.7121(3) 0.3287(3) 0.0352(13) Uani 1 1 d . . . . .
C13 C 0.5555(4) 0.7506(4) 0.3326(4) 0.0403(14) Uani 1 1 d . . . . .
N14 N 0.6203(7) 0.7322(6) 0.3972(6) 0.042(2) Uani 0.5 1 d . . P . .
H14A H 0.6785 0.7613 0.4044 0.050 Uiso 0.5 1 calc R U P . .
H14B H 0.6022 0.6917 0.4300 0.050 Uiso 0.5 1 calc R U P . .
C15 C 0.5830(5) 0.8163(4) 0.2783(3) 0.0392(13) Uani 1 1 d . . . . .
H15 H 0.6490 0.8443 0.2827 0.047 Uiso 1 1 calc R U . . .
C16 C 0.4870(4) 0.3405(4) 0.2825(3) 0.0348(13) Uani 1 1 d . . . . .
C17 C 0.5839(5) 0.2962(4) 0.2911(4) 0.0435(15) Uani 1 1 d . . . . .
C18 C 0.3846(4) 0.7334(4) 0.2650(4) 0.0445(15) Uani 1 1 d . . . . .
H18 H 0.3185 0.7056 0.2599 0.053 Uiso 1 1 calc R U . . .
N19 N 0.6449(8) 0.3057(7) 0.3589(7) 0.050(3) Uani 0.5 1 d . . P . .
H19A H 0.6231 0.3393 0.3965 0.059 Uiso 0.5 1 calc R U P . .
H19B H 0.7047 0.2780 0.3635 0.059 Uiso 0.5 1 calc R U P . .
O20 O 0.1370(5) 0.4995(4) 0.9999(4) 0.0697(17) Uani 1 1 d . . . . .
O21 O 0.2500 0.5000 0.8561(6) 0.079(3) Uani 1 2 d S T P . .
O22 O 0.2500 0.5000 0.1849(4) 0.0530(17) Uani 1 2 d S T P . .
O23 O 0.0469(10) 0.6075(7) 0.8691(8) 0.080(3) Uani 0.5 1 d . . P . .
O24 O 0.2871(9) 0.2608(7) 0.4700(6) 0.066(3) Uani 0.5 1 d . . P . .


_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
Cu1 O2 2.017(3) 3_565 ?
Cu1 O2 2.017(3) . ?
Cu1 O11 2.049(3) . ?
Cu1 O11 2.049(3) 3_565 ?
Cu1 O6 2.201(4) 3_565 ?
Cu1 O6 2.201(4) . ?
Cu2 O6 2.028(4) . ?
Cu2 O6 2.028(4) 5_666 ?
Cu2 O13 2.031(3) 5_666 ?
Cu2 O13 2.031(3) . ?
Cu2 O4 2.080(4) 5_666 ?
Cu2 O4 2.081(4) . ?
O2 C3 1.262(6) . ?
C3 O4 1.250(6) . ?
C3 C16 1.517(7) . ?
O6 N1 1.295(5) . ?
N1 O6 1.295(5) 3_565 ?
N1 O12 1.346(9) . ?
O13 C10 1.225(6) . ?
C10 O11 1.251(6) . ?
C10 C12 1.507(6) . ?
C12 C18 1.406(8) . ?
C12 C13 1.419(7) . ?
C13 N14 1.386(11) . ?
C13 C15 1.401(8) . ?
C15 C16 1.398(8) 4_655 ?
C16 C17 1.392(8) . ?
C16 C15 1.398(8) 4_645 ?
C17 N19 1.383(12) . ?
C17 C18 1.404(8) 4_645 ?
C18 C17 1.404(8) 4_655 ?

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 Cu1 O2 109.8(2) 3_565 . ?
O2 Cu1 O11 86.57(14) 3_565 . ?
O2 Cu1 O11 89.72(15) . . ?
O2 Cu1 O11 89.72(15) 3_565 3_565 ?
O2 Cu1 O11 86.57(14) . 3_565 ?
O11 Cu1 O11 173.6(2) . 3_565 ?
O2 Cu1 O6 95.45(14) 3_565 3_565 ?
O2 Cu1 O6 153.45(15) . 3_565 ?
O11 Cu1 O6 100.08(14) . 3_565 ?
O11 Cu1 O6 85.51(14) 3_565 3_565 ?
O2 Cu1 O6 153.45(15) 3_565 . ?
O2 Cu1 O6 95.45(14) . . ?
O11 Cu1 O6 85.51(14) . . ?
O11 Cu1 O6 100.08(14) 3_565 . ?
O6 Cu1 O6 61.2(2) 3_565 . ?
O6 Cu2 O6 180.0 . 5_666 ?
O6 Cu2 O13 89.90(14) . 5_666 ?
O6 Cu2 O13 90.10(14) 5_666 5_666 ?
O6 Cu2 O13 90.10(14) . . ?
O6 Cu2 O13 89.90(14) 5_666 . ?
O13 Cu2 O13 180.00(16) 5_666 . ?
O6 Cu2 O4 91.04(13) . 5_666 ?
O6 Cu2 O4 88.96(13) 5_666 5_666 ?
O13 Cu2 O4 91.09(15) 5_666 5_666 ?
O13 Cu2 O4 88.91(15) . 5_666 ?
O6 Cu2 O4 88.96(13) . . ?
O6 Cu2 O4 91.05(13) 5_666 . ?
O13 Cu2 O4 88.91(15) 5_666 . ?
O13 Cu2 O4 91.09(15) . . ?
O4 Cu2 O4 180.0 5_666 . ?
C3 O2 Cu1 130.0(3) . . ?
O4 C3 O2 128.4(4) . . ?
O4 C3 C16 116.5(4) . . ?
O2 C3 C16 114.9(4) . . ?
C3 O4 Cu2 132.8(3) . . ?
N1 O6 Cu2 147.6(3) . . ?
N1 O6 Cu1 89.5(3) . . ?
Cu2 O6 Cu1 117.54(16) . . ?
O6 N1 O6 119.8(6) 3_565 . ?
O6 N1 O12 120.1(3) 3_565 . ?
O6 N1 O12 120.1(3) . . ?
C10 O13 Cu2 140.6(3) . . ?
O13 C10 O11 124.1(4) . . ?
O13 C10 C12 119.1(4) . . ?
O11 C10 C12 116.8(4) . . ?
C10 O11 Cu1 128.3(3) . . ?
C18 C12 C13 119.0(5) . . ?
C18 C12 C10 118.2(4) . . ?
C13 C12 C10 122.4(5) . . ?
N14 C13 C15 121.2(6) . . ?
N14 C13 C12 118.8(6) . . ?
C15 C13 C12 119.2(5) . . ?
C16 C15 C13 121.2(5) 4_655 . ?
C17 C16 C15 119.4(5) . 4_645 ?
C17 C16 C3 121.3(5) . . ?
C15 C16 C3 119.0(4) 4_645 . ?
N19 C17 C16 120.9(6) . . ?
N19 C17 C18 118.5(6) . 4_645 ?
C16 C17 C18 120.2(5) . 4_645 ?
C17 C18 C12 120.5(5) 4_655 . ?

_refine_diff_density_max         0.766
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.231



# start Validation Reply Form
_vrf_PLAT043_AEMOF-7-Cu          
;
PROBLEM: Calculated and Reported Mol. Weight Differ by ..      15.07 Check 
RESPONSE: The reported formula, molecular weight, F000, density etc include
the contribution of 12 H atoms of the lattice water molecules and 2 H atoms
from the aromatic ligand and 1 H atom from a coordinated HNO3 (O12). These 
H atoms were not placed in the structure due to disorder and insufficient 
quality data.
;
_vrf_PLAT306_AEMOF-7-Cu          
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) .......        O20 Check 
RESPONSE: The H atoms on water molecules were not placed due to insuficient
quality data.
;
_vrf_PLAT430_AEMOF-7-Cu          
;
PROBLEM: Short Inter D...A Contact  O11    ..  O24     ..       2.66 Ang.  
RESPONSE: This is due to an H bonding interaction and the alert is 
generated because the H atoms were not placed on water molecules (see 
above). 
;
# end Validation Reply Form





####################################################################### 
# 
# 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_AEMOF-7
_database_code_depnum_ccdc_archive 'CCDC 1519902'
_audit_update_record             
;
2016-11-29 deposited with the CCDC.
2017-01-11 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            AEMOF-7
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C16 H29 Mg2 N3 O20'
_chemical_formula_weight         632.04

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      orthorhombic
_space_group_IT_number           63
_space_group_name_H-M_alt        'C m c m'
_space_group_name_Hall           '-C 2c 2'

_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, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   15.265(3)
_cell_length_b                   16.886(3)
_cell_length_c                   12.480(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3217.1(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    298(2)
_cell_measurement_reflns_used    17329
_cell_measurement_theta_min      3.60
_cell_measurement_theta_max      27.43

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.305
_exptl_crystal_F_000             1320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.470
_exptl_crystal_size_mid          0.156
_exptl_crystal_size_min          0.147
_exptl_absorpt_coefficient_mu    0.154
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_correction_T_max  0.99319
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      298(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17329
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.598
_diffrn_reflns_theta_max         27.430
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             1970
_reflns_number_gt                1534
_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       'Apex2 (Bruker AXS, 2006)'
_computing_cell_refinement       'Apex2 (Bruker AXS, 2006)'
_computing_data_reduction        'Apex2 (Bruker AXS, 2006)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    Ortep
_computing_publication_material  ?
_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)+(0.1264P)²+6.0123P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1970
_refine_ls_number_parameters     120
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0737
_refine_ls_R_factor_gt           0.0596
_refine_ls_wR_factor_ref         0.2030
_refine_ls_wR_factor_gt          0.1948
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_restrained_S_all      0.989
_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 0.10898(9) 0.2500 0.0250(4) Uani 1 4 d S T P . .
Mg2 Mg 0.0000 0.0000 0.0000 0.0249(4) Uani 1 4 d S T P . .
O1 O 0.08434(15) 0.14692(12) 0.15395(17) 0.0537(7) Uani 1 1 d . . . . .
O2 O 0.09501(13) 0.08589(11) 0.00407(14) 0.0390(5) Uani 1 1 d . . . . .
O3 O 0.0000 -0.00075(14) 0.1623(2) 0.0410(7) Uani 1 2 d S T P . .
O4 O 0.0000 -0.1236(3) 0.2500 0.0555(11) Uani 1 4 d S T P . .
H4 H -0.0498 -0.1398 0.2386 0.083 Uiso 0.25 1 calc R U P . .
N2 N 0.0000 -0.0427(2) 0.2500 0.0318(9) Uani 1 4 d S T P . .
C1 C 0.1176(2) 0.13657(18) 0.0663(2) 0.0456(8) Uani 1 1 d . . . . .
C2 C 0.1889(2) 0.1927(2) 0.0307(3) 0.0573(10) Uani 1 1 d . . . . .
C3 C 0.2264(2) 0.1891(2) -0.0691(3) 0.0607(10) Uani 1 1 d . . . . .
C4 C 0.2111(2) 0.2567(2) 0.0976(3) 0.0616(10) Uani 1 1 d . . . . .
H4A H 0.1825 0.2624 0.1630 0.074 Uiso 1 1 calc R U . . .
O1W O 0.0000 0.3704(4) 0.7500 0.0741(15) Uani 1 4 d S T P . .
O2W O 0.2561(3) 0.4765(3) 0.7500 0.0749(11) Uani 1 2 d S T P . .
O3W O 0.1420(3) 0.5941(2) 0.7500 0.0676(10) Uani 1 2 d S T P . .
O4W O 0.0000 0.3042(3) 0.2500 0.0703(14) Uani 1 4 d S T P . .
O5W O 0.0000 0.5384(4) 0.7500 0.0802(17) Uani 1 4 d S T P . .
O6W O 0.1066(4) 0.4444(4) 0.9016(6) 0.0860(18) Uani 0.5 1 d . . P . .
N1B N 0.2116(3) 0.1201(3) -0.1342(3) 0.0414(11) Uani 0.5 1 d . . P A 2
H1BA H 0.2421 0.1128 -0.1913 0.050 Uiso 0.5 1 calc R U P A 2
H1BB H 0.1723 0.0862 -0.1161 0.050 Uiso 0.5 1 calc R U 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 O1 1.8721(19) . ?
Mg1 O1 1.8721(19) 10_556 ?
Mg1 O1 1.8721(19) 12 ?
Mg1 O1 1.8721(19) 3 ?
Mg1 O3 2.152(3) 10_556 ?
Mg1 O3 2.152(3) . ?
Mg1 N2 2.562(4) . ?
Mg1 Mg2 3.6223(10) . ?
Mg1 Mg2 3.6223(10) 2 ?
Mg2 O3 2.026(2) 9 ?
Mg2 O3 2.026(2) . ?
Mg2 O2 2.0517(17) . ?
Mg2 O2 2.0517(17) 9 ?
Mg2 O2 2.0517(17) 12 ?
Mg2 O2 2.0517(17) 4 ?
Mg2 Mg1 3.6223(10) 9 ?
O1 C1 1.219(3) . ?
O2 C1 1.206(3) . ?
O3 N2 1.304(3) . ?
O4 N2 1.366(6) . ?
O4 H4 0.8200 . ?
N2 O3 1.304(3) 10_556 ?
C1 C2 1.511(3) . ?
C2 C3 1.371(4) . ?
C2 C4 1.407(4) . ?
C3 C4 1.369(4) 13 ?
C3 N1B 1.438(5) . ?
C4 C3 1.369(4) 13 ?
C4 H4A 0.9300 . ?
N1B H1BA 0.8600 . ?
N1B H1BB 0.8600 . ?

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 79.63(15) . 10_556 ?
O1 Mg1 O1 86.89(17) . 12 ?
O1 Mg1 O1 139.97(16) 10_556 12 ?
O1 Mg1 O1 139.97(16) . 3 ?
O1 Mg1 O1 86.89(17) 10_556 3 ?
O1 Mg1 O1 79.63(15) 12 3 ?
O1 Mg1 O3 128.34(10) . 10_556 ?
O1 Mg1 O3 88.23(8) 10_556 10_556 ?
O1 Mg1 O3 128.34(10) 12 10_556 ?
O1 Mg1 O3 88.23(8) 3 10_556 ?
O1 Mg1 O3 88.23(8) . . ?
O1 Mg1 O3 128.34(10) 10_556 . ?
O1 Mg1 O3 88.23(8) 12 . ?
O1 Mg1 O3 128.34(10) 3 . ?
O3 Mg1 O3 61.13(14) 10_556 . ?
O1 Mg1 N2 110.01(8) . . ?
O1 Mg1 N2 110.01(8) 10_556 . ?
O1 Mg1 N2 110.01(8) 12 . ?
O1 Mg1 N2 110.01(8) 3 . ?
O3 Mg1 N2 30.57(7) 10_556 . ?
O3 Mg1 N2 30.57(7) . . ?
O1 Mg1 Mg2 67.81(7) . . ?
O1 Mg1 Mg2 136.50(8) 10_556 . ?
O1 Mg1 Mg2 67.81(7) 12 . ?
O1 Mg1 Mg2 136.50(8) 3 . ?
O3 Mg1 Mg2 90.03(8) 10_556 . ?
O3 Mg1 Mg2 28.90(7) . . ?
N2 Mg1 Mg2 59.47(2) . . ?
O1 Mg1 Mg2 136.50(8) . 2 ?
O1 Mg1 Mg2 67.81(7) 10_556 2 ?
O1 Mg1 Mg2 136.50(8) 12 2 ?
O1 Mg1 Mg2 67.81(7) 3 2 ?
O3 Mg1 Mg2 28.90(7) 10_556 2 ?
O3 Mg1 Mg2 90.03(8) . 2 ?
N2 Mg1 Mg2 59.47(2) . 2 ?
Mg2 Mg1 Mg2 118.93(4) . 2 ?
O3 Mg2 O3 180.0 9 . ?
O3 Mg2 O2 91.17(7) 9 . ?
O3 Mg2 O2 88.83(7) . . ?
O3 Mg2 O2 88.83(7) 9 9 ?
O3 Mg2 O2 91.17(7) . 9 ?
O2 Mg2 O2 180.0 . 9 ?
O3 Mg2 O2 91.17(7) 9 12 ?
O3 Mg2 O2 88.83(7) . 12 ?
O2 Mg2 O2 89.96(12) . 12 ?
O2 Mg2 O2 90.04(12) 9 12 ?
O3 Mg2 O2 88.83(7) 9 4 ?
O3 Mg2 O2 91.17(7) . 4 ?
O2 Mg2 O2 90.04(12) . 4 ?
O2 Mg2 O2 89.96(12) 9 4 ?
O2 Mg2 O2 180.00(9) 12 4 ?
O3 Mg2 Mg1 30.89(7) 9 9 ?
O3 Mg2 Mg1 149.11(7) . 9 ?
O2 Mg2 Mg1 112.36(5) . 9 ?
O2 Mg2 Mg1 67.64(5) 9 9 ?
O2 Mg2 Mg1 112.36(5) 12 9 ?
O2 Mg2 Mg1 67.64(5) 4 9 ?
O3 Mg2 Mg1 149.11(7) 9 . ?
O3 Mg2 Mg1 30.89(7) . . ?
O2 Mg2 Mg1 67.64(5) . . ?
O2 Mg2 Mg1 112.36(5) 9 . ?
O2 Mg2 Mg1 67.64(5) 12 . ?
O2 Mg2 Mg1 112.36(5) 4 . ?
Mg1 Mg2 Mg1 180.0 9 . ?
C1 O1 Mg1 144.33(19) . . ?
C1 O2 Mg2 136.04(16) . . ?
N2 O3 Mg2 147.4(2) . . ?
N2 O3 Mg1 92.36(19) . . ?
Mg2 O3 Mg1 120.21(12) . . ?
N2 O4 H4 109.5 . . ?
O3 N2 O3 114.1(4) . 10_556 ?
O3 N2 O4 122.93(18) . . ?
O3 N2 O4 122.93(18) 10_556 . ?
O3 N2 Mg1 57.07(18) . . ?
O3 N2 Mg1 57.07(18) 10_556 . ?
O4 N2 Mg1 180.0 . . ?
O2 C1 O1 124.1(2) . . ?
O2 C1 C2 117.5(2) . . ?
O1 C1 C2 118.3(2) . . ?
C3 C2 C4 118.3(3) . . ?
C3 C2 C1 122.6(2) . . ?
C4 C2 C1 118.7(3) . . ?
C4 C3 C2 119.8(3) 13 . ?
C4 C3 N1B 120.2(3) 13 . ?
C2 C3 N1B 119.0(3) . . ?
C3 C4 C2 121.7(3) 13 . ?
C3 C4 H4A 119.1 13 . ?
C2 C4 H4A 119.1 . . ?
C3 N1B H1BA 120.0 . . ?
C3 N1B H1BB 120.0 . . ?
H1BA N1B H1BB 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O1 Mg1 O1 C1 147.4(4) 10_556 . . . ?
O1 Mg1 O1 C1 -70.5(5) 12 . . . ?
O1 Mg1 O1 C1 -140.3(5) 3 . . . ?
O3 Mg1 O1 C1 68.1(5) 10_556 . . . ?
O3 Mg1 O1 C1 17.9(4) . . . . ?
N2 Mg1 O1 C1 39.7(5) . . . . ?
Mg2 Mg1 O1 C1 -3.2(4) . . . . ?
Mg2 Mg1 O1 C1 106.0(4) 2 . . . ?
Mg2 O3 N2 O3 180.000(0) . . . 10_556 ?
Mg1 O3 N2 O3 0.000(0) . . . 10_556 ?
Mg2 O3 N2 O4 0.000(0) . . . . ?
Mg1 O3 N2 O4 180.000(0) . . . . ?
Mg2 O3 N2 Mg1 180.000(0) . . . . ?
Mg2 O2 C1 O1 2.2(6) . . . . ?
Mg2 O2 C1 C2 -175.0(2) . . . . ?
Mg1 O1 C1 O2 2.5(7) . . . . ?
Mg1 O1 C1 C2 179.6(3) . . . . ?
O2 C1 C2 C3 1.6(6) . . . . ?
O1 C1 C2 C3 -175.7(4) . . . . ?
O2 C1 C2 C4 174.3(4) . . . . ?
O1 C1 C2 C4 -3.0(6) . . . . ?
C4 C2 C3 C4 5.3(7) . . . 13 ?
C1 C2 C3 C4 178.0(4) . . . 13 ?
C4 C2 C3 N1B 173.7(4) . . . . ?
C1 C2 C3 N1B -13.5(7) . . . . ?
C3 C2 C4 C3 -5.4(8) . . . 13 ?
C1 C2 C4 C3 -178.4(4) . . . 13 ?

_refine_diff_density_max         0.439
_refine_diff_density_min         -0.371
_refine_diff_density_rms         0.072



# start Validation Reply Form
_vrf_PLAT430_AEMOF-7             
;
PROBLEM: Short Inter D...A Contact O3W .. O5W .. 2.36 Ang.
RESPONSE: This is due to an H bond. The H atoms were not placed on water
molecules due to insufficient quality data.
;
_vrf_PLAT043_AEMOF-7             
;
PROBLEM: Calculated and Reported Mol. Weight Differ by .. 20.16 Check
RESPONSE: The reported molecular weight includes the contribution of 20 H 
atoms (18 from water molecules and 2 from the aromatic ligands). These H
atoms were not placed in the structure due to disorder and insufficient
quality data.
;
_vrf_PLAT306_AEMOF-7             
;
PROBLEM: Isolated Oxygen Atom (H-atoms Missing ?) ....... O1W Check
RESPONSE: The H atoms on water molecules could not be properly
located due to insufficient quality data.
;
