# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry A.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_Mg-MOF
_audit_block_doi                 10.5517/ccdc.csd.cc26c92z
_database_code_depnum_ccdc_archive 'CCDC 2036640'
loop_
_audit_author_name
_audit_author_address
'Rajesh Das'
;IIT Ropar
India
;
_audit_update_record             
;
2021-02-05 deposited with the CCDC.	2021-09-20 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        Mg-TATAB
_chemical_name_common            Mg-TATAB
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C49 H31 Mg3 N14 O14'
_chemical_formula_weight         1112.81

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           70
_space_group_name_H-M_alt        'F d d d'
_space_group_name_Hall           '-F 2uv 2vw'

_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+3/4, -y+3/4, z'
'-x+3/4, y, -z+3/4'
'x, -y+3/4, -z+3/4'
'x, y+1/2, z+1/2'
'-x+3/4, -y+5/4, z+1/2'
'-x+3/4, y+1/2, -z+5/4'
'x, -y+5/4, -z+5/4'
'x+1/2, y, z+1/2'
'-x+5/4, -y+3/4, z+1/2'
'-x+5/4, y, -z+5/4'
'x+1/2, -y+3/4, -z+5/4'
'x+1/2, y+1/2, z'
'-x+5/4, -y+5/4, z'
'-x+5/4, y+1/2, -z+3/4'
'x+1/2, -y+5/4, -z+3/4'
'-x, -y, -z'
'x-3/4, y-3/4, -z'
'x-3/4, -y, z-3/4'
'-x, y-3/4, z-3/4'
'-x, -y+1/2, -z+1/2'
'x-3/4, y-1/4, -z+1/2'
'x-3/4, -y+1/2, z-1/4'
'-x, y-1/4, z-1/4'
'-x+1/2, -y, -z+1/2'
'x-1/4, y-3/4, -z+1/2'
'x-1/4, -y, z-1/4'
'-x+1/2, y-3/4, z-1/4'
'-x+1/2, -y+1/2, -z'
'x-1/4, y-1/4, -z'
'x-1/4, -y+1/2, z-3/4'
'-x+1/2, y-1/4, z-3/4'

_cell_length_a                   16.9502(11)
_cell_length_b                   47.376(3)
_cell_length_c                   50.434(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     40500(5)
_cell_formula_units_Z            16
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    3550
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      25.0

_exptl_crystal_description       orthorhombic
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      0.768
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    0.730
_exptl_crystal_F_000             9136
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.220
_exptl_absorpt_coefficient_mu    0.071
_shelx_estimated_absorpt_T_min   0.874
_shelx_estimated_absorpt_T_max   0.892
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6604
_exptl_absorpt_correction_T_max  0.7452
_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                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'phi and omega scan'
_diffrn_detector_area_resol_mean 10.233
_diffrn_reflns_number            183673
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_av_R_equivalents  0.0831
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -56
_diffrn_reflns_limit_k_max       56
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_theta_min         2.359
_diffrn_reflns_theta_max         24.998
_diffrn_reflns_theta_full        24.998
_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             8915
_reflns_number_gt                6182
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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, 2014)'
_computing_cell_refinement       'APEX2 (Bruker, 2014); SAINT (Bruker, 2014)'
_computing_data_reduction        'SAINT (Bruker, 2014);XPREP(Sheldrick,2014)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep, Platon, mercury'
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8915
_refine_ls_number_parameters     366
_refine_ls_number_restraints     36
_refine_ls_R_factor_all          0.1259
_refine_ls_R_factor_gt           0.0947
_refine_ls_wR_factor_ref         0.3374
_refine_ls_wR_factor_gt          0.3085
_refine_ls_goodness_of_fit_ref   1.336
_refine_ls_restrained_S_all      1.433
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Mg2 Mg 0.81989(6) 0.43934(2) 0.78303(2) 0.0482(3) Uani 1 1 d . . . . .
Mg1 Mg 0.750000 0.500000 0.750000 0.0401(4) Uani 1 2 d S . P . .
O4 O 0.22555(13) 0.23070(4) 0.53698(4) 0.0469(5) Uani 1 1 d . . . . .
O1 O 0.69288(15) 0.46374(5) 0.73838(5) 0.0585(6) Uani 1 1 d . . . . .
O1W O 0.9083(3) 0.45148(9) 0.81125(9) 0.1217(14) Uani 1 1 d . . . . .
O6 O 0.26229(19) 0.19830(5) 0.56525(5) 0.0761(8) Uani 1 1 d . . . . .
O2 O 0.73625(17) 0.42452(5) 0.75841(5) 0.0698(8) Uani 1 1 d . . . . .
O3 O 0.85061(18) 0.30364(6) 0.75500(6) 0.0820(9) Uani 1 1 d . . . . .
O5 O 0.89375(14) 0.26467(5) 0.73562(5) 0.0618(7) Uani 1 1 d . . . . .
O7 O 0.8528(3) 0.39730(8) 0.79368(7) 0.1161(13) Uani 1 1 d . U . . .
N5 N 0.34928(18) 0.31135(6) 0.62859(6) 0.0637(9) Uani 1 1 d . . . . .
H6A H 0.316375 0.325117 0.627453 1.2(6) Uiso 1 1 calc R . . . .
N3 N 0.40899(16) 0.34099(5) 0.65713(5) 0.0495(7) Uani 1 1 d . . . . .
N2 N 0.52534(19) 0.32787(6) 0.67968(7) 0.0671(9) Uani 1 1 d . . . . .
N4 N 0.4602(2) 0.29495(6) 0.65125(8) 0.0750(10) Uani 1 1 d . . . . .
N1 N 0.47627(18) 0.37396(6) 0.67996(6) 0.0590(8) Uani 1 1 d . . . . .
H5A H 0.438101 0.384468 0.674588 0.094(16) Uiso 1 1 calc R . . . .
N6 N 0.5694(2) 0.28192(8) 0.67403(9) 0.0959(13) Uani 1 1 d . U . . .
H1A H 0.560907 0.265953 0.666439 0.20(3) Uiso 1 1 calc R . . . .
C1 C 0.3335(2) 0.28856(7) 0.61163(7) 0.0557(9) Uani 1 1 d . . . . .
C2 C 0.3589(3) 0.26126(8) 0.61528(8) 0.0687(11) Uani 1 1 d . . . . .
H2 H 0.392489 0.257017 0.629303 0.082 Uiso 1 1 calc R U . . .
C3 C 0.3349(3) 0.24022(8) 0.59834(8) 0.0700(11) Uani 1 1 d . . . . .
H3 H 0.350562 0.221729 0.601590 0.084 Uiso 1 1 calc R U . . .
C4 C 0.2880(2) 0.24596(7) 0.57662(6) 0.0536(8) Uani 1 1 d . . . . .
C5 C 0.2647(2) 0.27367(7) 0.57247(7) 0.0608(9) Uani 1 1 d . . . . .
H5 H 0.233992 0.278129 0.557765 0.073 Uiso 1 1 calc R U . . .
C6 C 0.2865(2) 0.29476(7) 0.59002(8) 0.0655(10) Uani 1 1 d . . . . .
H6 H 0.269512 0.313181 0.587232 0.079 Uiso 1 1 calc R U . . .
C7 C 0.4080(2) 0.31519(7) 0.64648(7) 0.0538(8) Uani 1 1 d . . . . .
C8 C 0.4711(2) 0.34640(6) 0.67212(6) 0.0504(8) Uani 1 1 d . . . . .
C9 C 0.5162(2) 0.30268(8) 0.66894(9) 0.0719(12) Uani 1 1 d . . . . .
C10 C 0.2592(2) 0.22380(6) 0.55837(7) 0.0523(8) Uani 1 1 d . . . . .
C11 C 0.6938(2) 0.43755(7) 0.74208(7) 0.0539(8) Uani 1 1 d . . . . .
C12 C 0.6383(2) 0.42006(7) 0.72537(7) 0.0553(9) Uani 1 1 d . . . . .
C13 C 0.6361(3) 0.39148(8) 0.72692(10) 0.0898(14) Uani 1 1 d . U . . .
H13 H 0.670975 0.382418 0.738317 0.108 Uiso 1 1 calc R U . . .
C14 C 0.5845(3) 0.37537(8) 0.71238(9) 0.0881(14) Uani 1 1 d . U . . .
H14 H 0.584562 0.355831 0.714197 0.106 Uiso 1 1 calc R U . . .
C15 C 0.5330(2) 0.38806(7) 0.69523(7) 0.0569(9) Uani 1 1 d . . . . .
C16 C 0.5344(3) 0.41684(7) 0.69348(9) 0.0729(11) Uani 1 1 d . . . . .
H16 H 0.499731 0.425944 0.682019 0.087 Uiso 1 1 calc R U . . .
C17 C 0.5866(2) 0.43268(8) 0.70855(9) 0.0721(11) Uani 1 1 d . . . . .
H17 H 0.586156 0.452253 0.707110 0.087 Uiso 1 1 calc R U . . .
C18 C 0.875000 0.375000 0.78497(11) 0.082(2) Uani 1 2 d S T P . .
H18 H 0.875002 0.374999 0.766531 0.099 Uiso 1 2 calc R U P . .
C19 C 0.6373(3) 0.28354(8) 0.69041(11) 0.0892(16) Uani 1 1 d . . . . .
C20 C 0.6373(3) 0.29819(10) 0.71407(11) 0.0884(15) Uani 1 1 d . . . . .
H20 H 0.592276 0.307731 0.719608 0.106 Uiso 1 1 calc R U . . .
C21 C 0.7049(3) 0.29857(9) 0.72952(10) 0.0798(12) Uani 1 1 d . . . . .
H21 H 0.705534 0.308940 0.745178 0.096 Uiso 1 1 calc R U . . .
C22 C 0.7719(2) 0.28366(8) 0.72192(9) 0.0691(11) Uani 1 1 d . . . . .
C23 C 0.7667(3) 0.26678(10) 0.70000(10) 0.0921(15) Uani 1 1 d . U . . .
H23 H 0.807719 0.254466 0.696019 0.110 Uiso 1 1 calc R U . . .
C24 C 0.7011(3) 0.26777(11) 0.68363(11) 0.1010(16) Uani 1 1 d . U . . .
H24 H 0.700838 0.257574 0.667878 0.121 Uiso 1 1 calc R U . . .
C25 C 0.8455(2) 0.28412(8) 0.73879(8) 0.0613(9) Uani 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
Mg2 O3 1.981(3) 2_655 ?
Mg2 O2 2.011(3) . ?
Mg2 O4 2.115(2) 20_666 ?
Mg2 O7 2.137(4) . ?
Mg2 O1W 2.146(4) . ?
Mg2 O6 2.182(3) 20_666 ?
Mg2 C10 2.469(3) 20_666 ?
Mg2 Mg1 3.5267(10) . ?
Mg1 O1 2.057(2) . ?
Mg1 O1 2.057(2) 25_666 ?
Mg1 O5 2.062(2) 26_566 ?
Mg1 O5 2.062(2) 2_655 ?
Mg1 O4 2.118(2) 12 ?
Mg1 O4 2.118(2) 20_666 ?
O4 C10 1.263(4) . ?
O1 C11 1.255(4) . ?
O6 C10 1.258(4) . ?
O2 C11 1.256(4) . ?
O3 C25 1.237(4) . ?
O5 C25 1.242(4) . ?
O7 C18 1.205(4) . ?
N5 C7 1.356(4) . ?
N5 C1 1.404(4) . ?
N3 C8 1.321(4) . ?
N3 C7 1.335(4) . ?
N2 C9 1.320(4) . ?
N2 C8 1.327(4) . ?
N4 C7 1.326(4) . ?
N4 C9 1.353(5) . ?
N1 C8 1.367(4) . ?
N1 C15 1.401(4) . ?
N6 C9 1.359(5) . ?
N6 C19 1.419(5) . ?
C1 C2 1.375(5) . ?
C1 C6 1.381(5) . ?
C2 C3 1.374(5) . ?
C3 C4 1.380(5) . ?
C4 C5 1.387(5) . ?
C4 C10 1.479(4) . ?
C5 C6 1.385(5) . ?
C11 C12 1.510(5) . ?
C12 C13 1.357(5) . ?
C12 C17 1.359(5) . ?
C13 C14 1.373(5) . ?
C14 C15 1.369(5) . ?
C15 C16 1.366(5) . ?
C16 C17 1.387(5) . ?
C19 C24 1.359(6) . ?
C19 C20 1.381(6) . ?
C20 C21 1.386(6) . ?
C21 C22 1.390(6) . ?
C22 C23 1.367(6) . ?
C22 C25 1.511(5) . ?
C23 C24 1.384(6) . ?

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 Mg2 O2 95.61(14) 2_655 . ?
O3 Mg2 O4 99.17(11) 2_655 20_666 ?
O2 Mg2 O4 97.18(10) . 20_666 ?
O3 Mg2 O7 99.11(15) 2_655 . ?
O2 Mg2 O7 90.78(14) . . ?
O4 Mg2 O7 159.21(13) 20_666 . ?
O3 Mg2 O1W 87.31(18) 2_655 . ?
O2 Mg2 O1W 174.64(15) . . ?
O4 Mg2 O1W 86.76(13) 20_666 . ?
O7 Mg2 O1W 84.32(16) . . ?
O3 Mg2 O6 158.89(12) 2_655 20_666 ?
O2 Mg2 O6 94.45(13) . 20_666 ?
O4 Mg2 O6 61.12(9) 20_666 20_666 ?
O7 Mg2 O6 99.25(13) . 20_666 ?
O1W Mg2 O6 84.24(16) . 20_666 ?
O3 Mg2 C10 128.88(13) 2_655 20_666 ?
O2 Mg2 C10 99.64(12) . 20_666 ?
O4 Mg2 C10 30.77(9) 20_666 20_666 ?
O7 Mg2 C10 128.89(14) . 20_666 ?
O1W Mg2 C10 81.88(14) . 20_666 ?
O6 Mg2 C10 30.59(10) 20_666 20_666 ?
O3 Mg2 Mg1 75.80(9) 2_655 . ?
O2 Mg2 Mg1 75.88(8) . . ?
O4 Mg2 Mg1 33.61(6) 20_666 . ?
O7 Mg2 Mg1 164.99(11) . . ?
O1W Mg2 Mg1 109.24(11) . . ?
O6 Mg2 Mg1 88.78(7) 20_666 . ?
C10 Mg2 Mg1 61.52(8) 20_666 . ?
O1 Mg1 O1 180.0 . 25_666 ?
O1 Mg1 O5 88.32(10) . 26_566 ?
O1 Mg1 O5 91.68(10) 25_666 26_566 ?
O1 Mg1 O5 91.68(10) . 2_655 ?
O1 Mg1 O5 88.32(10) 25_666 2_655 ?
O5 Mg1 O5 180.00(13) 26_566 2_655 ?
O1 Mg1 O4 91.00(9) . 12 ?
O1 Mg1 O4 89.00(9) 25_666 12 ?
O5 Mg1 O4 89.62(9) 26_566 12 ?
O5 Mg1 O4 90.38(9) 2_655 12 ?
O1 Mg1 O4 89.00(9) . 20_666 ?
O1 Mg1 O4 91.00(9) 25_666 20_666 ?
O5 Mg1 O4 90.38(9) 26_566 20_666 ?
O5 Mg1 O4 89.62(9) 2_655 20_666 ?
O4 Mg1 O4 180.00(5) 12 20_666 ?
O1 Mg1 Mg2 112.82(7) . 25_666 ?
O1 Mg1 Mg2 67.18(7) 25_666 25_666 ?
O5 Mg1 Mg2 66.30(7) 26_566 25_666 ?
O5 Mg1 Mg2 113.70(7) 2_655 25_666 ?
O4 Mg1 Mg2 33.56(5) 12 25_666 ?
O4 Mg1 Mg2 146.44(5) 20_666 25_666 ?
O1 Mg1 Mg2 67.18(7) . . ?
O1 Mg1 Mg2 112.82(7) 25_666 . ?
O5 Mg1 Mg2 113.70(7) 26_566 . ?
O5 Mg1 Mg2 66.30(7) 2_655 . ?
O4 Mg1 Mg2 146.44(5) 12 . ?
O4 Mg1 Mg2 33.56(5) 20_666 . ?
Mg2 Mg1 Mg2 179.999(18) 25_666 . ?
C10 O4 Mg2 90.29(18) . 24_655 ?
C10 O4 Mg1 140.8(2) . 12_455 ?
Mg2 O4 Mg1 112.83(9) 24_655 12_455 ?
C11 O1 Mg1 141.0(2) . . ?
C10 O6 Mg2 87.4(2) . 24_655 ?
C11 O2 Mg2 129.6(2) . . ?
C25 O3 Mg2 130.1(2) . 2_655 ?
C25 O5 Mg1 141.2(2) . 2_655 ?
C18 O7 Mg2 143.9(4) . . ?
C7 N5 C1 130.4(3) . . ?
C8 N3 C7 114.7(3) . . ?
C9 N2 C8 113.5(3) . . ?
C7 N4 C9 113.0(3) . . ?
C8 N1 C15 131.2(3) . . ?
C9 N6 C19 127.5(3) . . ?
C2 C1 C6 119.1(3) . . ?
C2 C1 N5 125.6(3) . . ?
C6 C1 N5 115.3(3) . . ?
C3 C2 C1 120.4(3) . . ?
C2 C3 C4 121.4(3) . . ?
C3 C4 C5 118.0(3) . . ?
C3 C4 C10 123.0(3) . . ?
C5 C4 C10 118.9(3) . . ?
C6 C5 C4 120.7(3) . . ?
C1 C6 C5 120.3(3) . . ?
N4 C7 N3 125.5(3) . . ?
N4 C7 N5 120.9(3) . . ?
N3 C7 N5 113.5(3) . . ?
N3 C8 N2 126.0(3) . . ?
N3 C8 N1 113.7(3) . . ?
N2 C8 N1 120.3(3) . . ?
N2 C9 N4 126.7(3) . . ?
N2 C9 N6 119.9(3) . . ?
N4 C9 N6 113.2(3) . . ?
O6 C10 O4 120.2(3) . . ?
O6 C10 C4 119.8(3) . . ?
O4 C10 C4 119.8(3) . . ?
O6 C10 Mg2 61.98(18) . 24_655 ?
O4 C10 Mg2 58.94(15) . 24_655 ?
C4 C10 Mg2 166.1(3) . 24_655 ?
O1 C11 O2 126.2(3) . . ?
O1 C11 C12 116.8(3) . . ?
O2 C11 C12 116.9(3) . . ?
C13 C12 C17 117.2(3) . . ?
C13 C12 C11 122.2(3) . . ?
C17 C12 C11 120.6(3) . . ?
C12 C13 C14 122.8(4) . . ?
C15 C14 C13 120.0(4) . . ?
C16 C15 C14 117.9(3) . . ?
C16 C15 N1 116.9(3) . . ?
C14 C15 N1 125.2(3) . . ?
C15 C16 C17 121.0(4) . . ?
C12 C17 C16 121.0(3) . . ?
O7 C18 O7 137.2(6) . 2_655 ?
C24 C19 C20 119.6(4) . . ?
C24 C19 N6 118.0(4) . . ?
C20 C19 N6 122.0(4) . . ?
C19 C20 C21 119.5(4) . . ?
C20 C21 C22 120.9(4) . . ?
C23 C22 C21 117.9(4) . . ?
C23 C22 C25 121.1(4) . . ?
C21 C22 C25 120.8(4) . . ?
C22 C23 C24 120.9(4) . . ?
C19 C24 C23 120.5(4) . . ?
O3 C25 O5 126.4(3) . . ?
O3 C25 C22 116.2(3) . . ?
O5 C25 C22 117.4(3) . . ?

_refine_diff_density_max         1.288
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.077



