# Electronic Supplementary Material (ESI) for Chemical Communications
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

loop_
_publ_author_name
_publ_author_address
'Jian-Bin Lin'
; School of Chemistry and Chemical Engineering
Sun Yat-Sen University
Guangzhou 510275
P. R. China
;
'Rui-Biao Lin'
; School of Chemistry and Chemical Engineering
Sun Yat-Sen University
Guangzhou 510275
P. R. China
;
'Xiao-Ning Cheng'
; Instrumental Analysis and Research Center
Sun Yat-Sen University
Guangzhou 510275
P. R. China
;
'Jie-Peng Zhang'
; School of Chemistry and Chemical Engineering
Sun Yat-Sen University
Guangzhou 510275
P. R. China
;
;
Xiao-Ming Chen
;
; School of Chemistry and Chemical Engineering
Sun Yat-Sen University
Guangzhou 510275
P. R. China
;

_publ_contact_author_name        'Dr Jie-Peng Zhang'
_publ_contact_author_email       zhangjp7@mail.sysu.edu.cn
_publ_contact_author_address     
;
School of Chemistry and Chemical Engineering
Sun Yat-Sen University
Guangzhou, 510275
P. R. China
;
_publ_contact_author_phone       86-20-84113986
_publ_contact_author_fax         86-20-84112245
_publ_section_title              
;
Solvent/Additive-Free Synthesis of
Porous/Zeolitic Metal Azolate Frameworks from Metal Oxide/Hydroxide

;

# Attachment '- all.cif'

#======================================END

data_compound_MAF-27
_database_code_depnum_ccdc_archive 'CCDC 808422'
#TrackingRef '- all.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H20 Mg N10'
_chemical_formula_weight         496.83

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'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   R-3

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   27.085(6)
_cell_length_b                   27.085(6)
_cell_length_c                   10.329(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     6562(4)
_cell_formula_units_Z            9
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    207
_cell_measurement_theta_min      2.6275
_cell_measurement_theta_max      12.4475

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2322
_exptl_absorpt_coefficient_mu    0.092
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9818
_exptl_absorpt_correction_T_max  0.9908
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex CCd'
_diffrn_measurement_method       '\w scan'
_diffrn_reflns_number            8142
_diffrn_reflns_av_R_equivalents  0.1481
_diffrn_reflns_av_sigmaI/netI    0.2633
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_theta_min         1.50
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2572
_reflns_number_gt                803
_reflns_threshold_expression     >2sigma(I)
_computing_data_collection       'SMART Bruker AXS Inc., 1998.'
_computing_cell_refinement       'SAINT+ Ver. 6.22, Bruker AXS Inc., 2001.'
_computing_data_reduction        'SAINT+ Ver. 6.22, Bruker AXS Inc., 2001.'
_computing_structure_solution    'SHELXTL Ver. 6.12, (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXTL Ver. 6.12, (Sheldrick, 2000)'
_computing_molecular_graphics    'SHELXTL Ver. 6.12, (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL Ver. 6.12, (Sheldrick, 2000)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0237P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2572
_refine_ls_number_parameters     169
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.2207
_refine_ls_R_factor_gt           0.0751
_refine_ls_wR_factor_ref         0.1444
_refine_ls_wR_factor_gt          0.1265
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_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 0.1667 0.3333 -0.1667 0.0398(8) Uani 1 2 d S . .
C1 C 0.1660(3) 0.2200(3) -0.0766(6) 0.062(2) Uani 1 1 d . . .
H1A H 0.1794 0.2200 -0.1595 0.075 Uiso 1 1 calc R . .
C2 C 0.1604(3) 0.1792(3) 0.0089(7) 0.074(2) Uani 1 1 d . . .
H2A H 0.1713 0.1529 -0.0147 0.088 Uiso 1 1 calc R . .
C3 C 0.1388(3) 0.1772(3) 0.1296(7) 0.070(2) Uani 1 1 d . . .
H3A H 0.1337 0.1487 0.1874 0.083 Uiso 1 1 calc R . .
C4 C 0.1244(2) 0.2176(3) 0.1658(6) 0.0468(17) Uani 1 1 d . . .
C5 C 0.1314(2) 0.2581(3) 0.0763(6) 0.0412(16) Uani 1 1 d . . .
C6 C 0.1195(2) 0.3059(2) 0.0994(6) 0.0371(16) Uani 1 1 d . . .
C7 C 0.1008(2) 0.3659(3) 0.1721(6) 0.0373(15) Uani 1 1 d . . .
C8 C 0.0831(2) 0.3975(3) 0.2585(6) 0.0366(15) Uani 1 1 d . . .
C9 C 0.0984(2) 0.4531(3) 0.2315(6) 0.056(2) Uani 1 1 d . . .
H9A H 0.1213 0.4716 0.1604 0.067 Uiso 1 1 calc R . .
C10 C 0.0795(2) 0.4811(2) 0.3101(6) 0.0491(18) Uani 1 1 d . . .
H10A H 0.0908 0.5188 0.2905 0.059 Uiso 1 1 calc R . .
C11 C 0.0326(2) 0.4036(3) 0.4411(6) 0.055(2) Uani 1 1 d . . .
H11A H 0.0098 0.3860 0.5129 0.067 Uiso 1 1 calc R . .
C12 C 0.0510(2) 0.3739(2) 0.3693(6) 0.0528(19) Uani 1 1 d . . .
H12A H 0.0420 0.3374 0.3948 0.063 Uiso 1 1 calc R . .
C13 C 0.1017(2) 0.2159(2) 0.2998(6) 0.066(2) Uani 1 1 d . . .
H13A H 0.0935 0.2463 0.3090 0.099 Uiso 1 1 calc R . .
H13B H 0.1297 0.2204 0.3628 0.099 Uiso 1 1 calc R . .
H13C H 0.0675 0.1801 0.3130 0.099 Uiso 1 1 calc R . .
N1 N 0.15256(18) 0.26062(19) -0.0452(4) 0.0428(13) Uani 1 1 d . . .
N2 N 0.13272(17) 0.3457(2) 0.0048(4) 0.0380(13) Uani 1 1 d . . .
N3 N 0.12148(19) 0.3858(2) 0.0531(4) 0.0412(14) Uani 1 1 d . . .
N4 N 0.09865(18) 0.31668(19) 0.2070(4) 0.0399(13) Uani 1 1 d . . .
N5 N 0.04582(19) 0.4575(2) 0.4130(4) 0.0449(14) 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 0.0379(19) 0.050(2) 0.0351(16) -0.0098(15) -0.0033(15) 0.0244(17)
C1 0.066(5) 0.073(6) 0.070(5) -0.011(4) 0.008(4) 0.052(5)
C2 0.109(7) 0.066(6) 0.081(6) 0.003(5) 0.010(5) 0.070(5)
C3 0.098(6) 0.061(5) 0.079(6) -0.001(4) 0.017(5) 0.062(5)
C4 0.048(5) 0.051(5) 0.046(5) 0.000(4) -0.001(3) 0.029(4)
C5 0.040(4) 0.046(4) 0.046(4) -0.013(4) 0.000(3) 0.028(4)
C6 0.024(4) 0.042(4) 0.035(4) -0.009(3) 0.001(3) 0.009(3)
C7 0.035(4) 0.053(5) 0.034(4) -0.003(3) 0.009(3) 0.029(4)
C8 0.033(4) 0.041(4) 0.041(4) 0.001(3) 0.003(3) 0.022(4)
C9 0.062(5) 0.070(5) 0.048(5) 0.024(4) 0.030(4) 0.043(4)
C10 0.060(5) 0.046(4) 0.052(5) 0.013(4) 0.019(4) 0.035(4)
C11 0.076(5) 0.045(5) 0.060(5) 0.020(4) 0.034(4) 0.041(4)
C12 0.076(5) 0.041(5) 0.054(5) 0.010(4) 0.029(4) 0.039(4)
C13 0.089(5) 0.072(5) 0.054(5) 0.012(4) 0.010(4) 0.054(4)
N1 0.039(3) 0.050(4) 0.044(3) -0.006(3) 0.002(3) 0.025(3)
N2 0.025(3) 0.053(4) 0.035(3) -0.008(3) -0.004(2) 0.019(3)
N3 0.046(3) 0.055(4) 0.039(3) -0.018(3) -0.008(3) 0.037(3)
N4 0.043(3) 0.044(4) 0.041(3) -0.003(3) 0.008(3) 0.028(3)
N5 0.057(4) 0.043(4) 0.041(3) 0.006(3) 0.021(3) 0.029(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
Mg1 N2 2.098(5) 16_554 ?
Mg1 N2 2.098(5) . ?
Mg1 N1 2.202(5) . ?
Mg1 N1 2.202(5) 16_554 ?
Mg1 N5 2.259(4) 15 ?
Mg1 N5 2.259(4) 6_454 ?
C1 N1 1.360(6) . ?
C1 C2 1.362(8) . ?
C1 H1A 0.9300 . ?
C2 C3 1.367(8) . ?
C2 H2A 0.9300 . ?
C3 C4 1.381(7) . ?
C3 H3A 0.9300 . ?
C4 C5 1.375(7) . ?
C4 C13 1.506(7) . ?
C5 N1 1.367(6) . ?
C5 C6 1.501(7) . ?
C6 N4 1.343(6) . ?
C6 N2 1.364(6) . ?
C7 N3 1.346(6) . ?
C7 N4 1.355(6) . ?
C7 C8 1.472(7) . ?
C8 C9 1.377(7) . ?
C8 C12 1.385(7) . ?
C9 C10 1.373(7) . ?
C9 H9A 0.9300 . ?
C10 N5 1.337(6) . ?
C10 H10A 0.9300 . ?
C11 N5 1.348(6) . ?
C11 C12 1.360(6) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
N2 N3 1.362(5) . ?
N5 Mg1 2.259(4) 8 ?

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
N2 Mg1 N2 179.998(1) 16_554 . ?
N2 Mg1 N1 103.42(18) 16_554 . ?
N2 Mg1 N1 76.58(18) . . ?
N2 Mg1 N1 76.58(18) 16_554 16_554 ?
N2 Mg1 N1 103.43(18) . 16_554 ?
N1 Mg1 N1 179.997(1) . 16_554 ?
N2 Mg1 N5 89.73(17) 16_554 15 ?
N2 Mg1 N5 90.27(17) . 15 ?
N1 Mg1 N5 85.81(16) . 15 ?
N1 Mg1 N5 94.18(16) 16_554 15 ?
N2 Mg1 N5 90.28(17) 16_554 6_454 ?
N2 Mg1 N5 89.72(17) . 6_454 ?
N1 Mg1 N5 94.19(16) . 6_454 ?
N1 Mg1 N5 85.81(16) 16_554 6_454 ?
N5 Mg1 N5 180.0 15 6_454 ?
N1 C1 C2 122.4(6) . . ?
N1 C1 H1A 118.8 . . ?
C2 C1 H1A 118.8 . . ?
C1 C2 C3 119.7(7) . . ?
C1 C2 H2A 120.2 . . ?
C3 C2 H2A 120.2 . . ?
C2 C3 C4 120.0(7) . . ?
C2 C3 H3A 120.0 . . ?
C4 C3 H3A 120.0 . . ?
C5 C4 C3 118.0(6) . . ?
C5 C4 C13 122.2(6) . . ?
C3 C4 C13 119.9(6) . . ?
N1 C5 C4 122.9(6) . . ?
N1 C5 C6 111.7(6) . . ?
C4 C5 C6 125.4(6) . . ?
N4 C6 N2 113.2(5) . . ?
N4 C6 C5 127.9(6) . . ?
N2 C6 C5 118.8(5) . . ?
N3 C7 N4 116.2(5) . . ?
N3 C7 C8 120.8(6) . . ?
N4 C7 C8 122.9(5) . . ?
C9 C8 C12 116.6(6) . . ?
C9 C8 C7 120.3(6) . . ?
C12 C8 C7 123.0(6) . . ?
C10 C9 C8 119.6(6) . . ?
C10 C9 H9A 120.2 . . ?
C8 C9 H9A 120.2 . . ?
N5 C10 C9 124.0(6) . . ?
N5 C10 H10A 118.0 . . ?
C9 C10 H10A 118.0 . . ?
N5 C11 C12 123.1(6) . . ?
N5 C11 H11A 118.5 . . ?
C12 C11 H11A 118.5 . . ?
C11 C12 C8 120.6(6) . . ?
C11 C12 H12A 119.7 . . ?
C8 C12 H12A 119.7 . . ?
C4 C13 H13A 109.5 . . ?
C4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C1 N1 C5 117.0(5) . . ?
C1 N1 Mg1 126.2(4) . . ?
C5 N1 Mg1 116.6(4) . . ?
N3 N2 C6 107.0(5) . . ?
N3 N2 Mg1 136.7(4) . . ?
C6 N2 Mg1 116.2(4) . . ?
C7 N3 N2 103.2(5) . . ?
C6 N4 C7 100.3(5) . . ?
C10 N5 C11 116.0(5) . . ?
C10 N5 Mg1 119.3(4) . 8 ?
C11 N5 Mg1 123.3(4) . 8 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.260
_refine_diff_density_min         -0.266
_refine_diff_density_rms         0.065
#===============================END

data_compound_MAF-28
_database_code_depnum_ccdc_archive 'CCDC 808423'
#TrackingRef '- all.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H20 N10 Zn'
_chemical_formula_weight         537.89

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'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   R-3

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   27.214(9)
_cell_length_b                   27.214(9)
_cell_length_c                   10.206(6)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     6546(5)
_cell_formula_units_Z            9
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    525
_cell_measurement_theta_min      2.5925
_cell_measurement_theta_max      17.3985

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2484
_exptl_absorpt_coefficient_mu    0.875
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7264
_exptl_absorpt_correction_T_max  0.9658
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex CCd'
_diffrn_measurement_method       '\w scan'
_diffrn_reflns_number            5258
_diffrn_reflns_av_R_equivalents  0.0656
_diffrn_reflns_av_sigmaI/netI    0.1239
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         1.50
_diffrn_reflns_theta_max         25.00
_reflns_number_total             2521
_reflns_number_gt                1435
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART Bruker AXS Inc., 1998.'
_computing_cell_refinement       'SAINT+ Ver. 6.22, Bruker AXS Inc., 2001.'
_computing_data_reduction        'SAINT+ Ver. 6.22, Bruker AXS Inc., 2001.'
_computing_structure_solution    'SHELXTL Ver. 6.12, (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXTL Ver. 6.12, (Sheldrick, 2000)'
_computing_molecular_graphics    'SHELXTL Ver. 6.12, (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL Ver. 6.12, (Sheldrick, 2000)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.0350P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         2521
_refine_ls_number_parameters     169
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1204
_refine_ls_R_factor_gt           0.0680
_refine_ls_wR_factor_ref         0.1300
_refine_ls_wR_factor_gt          0.1181
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_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
Zn1 Zn 0.5000 0.0000 0.5000 0.0409(3) Uani 1 2 d S . .
N1 N 0.55916(16) 0.07196(17) 0.3798(4) 0.0401(11) Uani 1 1 d . . .
N2 N 0.45585(16) -0.01144(17) 0.3326(4) 0.0354(10) Uani 1 1 d . . .
N3 N 0.40402(16) -0.05076(17) 0.2849(4) 0.0386(11) Uani 1 1 d . . .
N4 N 0.44913(17) 0.01639(17) 0.1292(4) 0.0386(11) Uani 1 1 d . . .
N5 N 0.25586(17) -0.12472(18) -0.0763(4) 0.0450(11) Uani 1 1 d . . .
C1 C 0.6128(2) 0.1103(3) 0.4120(6) 0.0614(17) Uani 1 1 d . . .
H1A H 0.6261 0.1095 0.4954 0.074 Uiso 1 1 calc R . .
C2 C 0.6481(2) 0.1505(3) 0.3246(6) 0.074(2) Uani 1 1 d . . .
H2A H 0.6852 0.1766 0.3480 0.089 Uiso 1 1 calc R . .
C3 C 0.6286(2) 0.1522(3) 0.2037(6) 0.0653(18) Uani 1 1 d . . .
H3A H 0.6527 0.1797 0.1445 0.078 Uiso 1 1 calc R . .
C4 C 0.5739(2) 0.1143(2) 0.1661(5) 0.0430(14) Uani 1 1 d . . .
C5 C 0.5402(2) 0.0731(2) 0.2591(5) 0.0336(12) Uani 1 1 d . . .
C6 C 0.48093(19) 0.0268(2) 0.2364(5) 0.0337(12) Uani 1 1 d . . .
C7 C 0.4021(2) -0.0329(2) 0.1642(5) 0.0360(13) Uani 1 1 d . . .
C8 C 0.3532(2) -0.0634(2) 0.0779(5) 0.0349(12) Uani 1 1 d . . .
C9 C 0.3120(2) -0.1186(2) 0.1084(5) 0.0462(15) Uani 1 1 d . . .
H9A H 0.3162 -0.1365 0.1817 0.055 Uiso 1 1 calc R . .
C10 C 0.2654(2) -0.1464(2) 0.0302(5) 0.0483(15) Uani 1 1 d . . .
H10A H 0.2384 -0.1833 0.0534 0.058 Uiso 1 1 calc R . .
C11 C 0.2967(2) -0.0720(2) -0.1075(5) 0.0548(17) Uani 1 1 d . . .
H11A H 0.2922 -0.0556 -0.1831 0.066 Uiso 1 1 calc R . .
C12 C 0.3446(2) -0.0411(2) -0.0345(5) 0.0525(16) Uani 1 1 d . . .
H12A H 0.3715 -0.0047 -0.0610 0.063 Uiso 1 1 calc R . .
C13 C 0.5522(2) 0.1160(2) 0.0323(5) 0.0681(18) Uani 1 1 d . . .
H13A H 0.5815 0.1469 -0.0164 0.102 Uiso 1 1 calc R . .
H13B H 0.5199 0.1211 0.0400 0.102 Uiso 1 1 calc R . .
H13C H 0.5414 0.0809 -0.0124 0.102 Uiso 1 1 calc R . .

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
Zn1 0.0339(5) 0.0591(6) 0.0325(5) -0.0105(5) -0.0106(4) 0.0255(5)
N1 0.036(3) 0.055(3) 0.032(3) -0.014(2) -0.013(2) 0.024(2)
N2 0.024(2) 0.049(3) 0.037(3) -0.011(2) -0.010(2) 0.021(2)
N3 0.034(3) 0.060(3) 0.027(3) -0.011(2) -0.012(2) 0.028(2)
N4 0.036(3) 0.046(3) 0.035(3) -0.006(2) -0.015(2) 0.021(2)
N5 0.038(3) 0.047(3) 0.035(3) 0.006(2) -0.010(2) 0.010(2)
C1 0.039(4) 0.075(5) 0.060(4) -0.016(4) -0.021(3) 0.021(3)
C2 0.035(4) 0.091(5) 0.067(5) -0.003(4) -0.018(4) 0.009(4)
C3 0.042(4) 0.078(5) 0.059(4) 0.005(4) -0.006(3) 0.017(4)
C4 0.036(3) 0.051(4) 0.044(4) -0.008(3) -0.004(3) 0.024(3)
C5 0.029(3) 0.048(3) 0.035(3) -0.012(3) -0.006(2) 0.027(3)
C6 0.029(3) 0.046(3) 0.034(3) -0.006(3) -0.003(3) 0.025(3)
C7 0.029(3) 0.045(3) 0.037(3) -0.014(3) -0.011(3) 0.020(3)
C8 0.030(3) 0.046(3) 0.028(3) -0.002(3) -0.005(2) 0.019(3)
C9 0.038(3) 0.058(4) 0.036(3) 0.020(3) -0.009(3) 0.020(3)
C10 0.034(3) 0.055(4) 0.047(4) 0.018(3) -0.004(3) 0.016(3)
C11 0.043(3) 0.052(4) 0.040(4) 0.018(3) -0.019(3) 0.002(3)
C12 0.039(3) 0.046(4) 0.047(4) 0.010(3) -0.019(3) 0.003(3)
C13 0.053(4) 0.077(5) 0.059(4) 0.009(4) -0.009(3) 0.021(4)

_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
Zn1 N2 2.021(4) 10_656 ?
Zn1 N2 2.021(4) . ?
Zn1 N1 2.186(4) . ?
Zn1 N1 2.186(4) 10_656 ?
Zn1 N5 2.297(4) 14 ?
Zn1 N5 2.297(4) 8_545 ?
N1 C1 1.343(6) . ?
N1 C5 1.343(5) . ?
N2 C6 1.343(5) . ?
N2 N3 1.365(5) . ?
N3 C7 1.334(5) . ?
N4 C6 1.334(5) . ?
N4 C7 1.359(6) . ?
N5 C10 1.324(5) . ?
N5 C11 1.343(6) . ?
N5 Zn1 2.297(4) 6_554 ?
C1 C2 1.366(7) . ?
C1 H1A 0.9300 . ?
C2 C3 1.353(7) . ?
C2 H2A 0.9300 . ?
C3 C4 1.376(7) . ?
C3 H3A 0.9300 . ?
C4 C5 1.403(6) . ?
C4 C13 1.497(6) . ?
C5 C6 1.486(6) . ?
C7 C8 1.461(6) . ?
C8 C12 1.372(6) . ?
C8 C9 1.387(6) . ?
C9 C10 1.363(6) . ?
C9 H9A 0.9300 . ?
C10 H10A 0.9300 . ?
C11 C12 1.365(6) . ?
C11 H11A 0.9300 . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 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
N2 Zn1 N2 180.0(2) 10_656 . ?
N2 Zn1 N1 102.80(16) 10_656 . ?
N2 Zn1 N1 77.20(16) . . ?
N2 Zn1 N1 77.20(16) 10_656 10_656 ?
N2 Zn1 N1 102.80(16) . 10_656 ?
N1 Zn1 N1 180.0(4) . 10_656 ?
N2 Zn1 N5 90.12(15) 10_656 14 ?
N2 Zn1 N5 89.88(15) . 14 ?
N1 Zn1 N5 85.79(14) . 14 ?
N1 Zn1 N5 94.21(14) 10_656 14 ?
N2 Zn1 N5 89.88(15) 10_656 8_545 ?
N2 Zn1 N5 90.12(15) . 8_545 ?
N1 Zn1 N5 94.21(14) . 8_545 ?
N1 Zn1 N5 85.79(14) 10_656 8_545 ?
N5 Zn1 N5 180.00(15) 14 8_545 ?
C1 N1 C5 119.2(5) . . ?
C1 N1 Zn1 125.9(4) . . ?
C5 N1 Zn1 114.6(3) . . ?
C6 N2 N3 105.8(4) . . ?
C6 N2 Zn1 117.8(3) . . ?
N3 N2 Zn1 136.4(3) . . ?
C7 N3 N2 104.9(4) . . ?
C6 N4 C7 100.6(4) . . ?
C10 N5 C11 115.5(4) . . ?
C10 N5 Zn1 120.1(3) . 6_554 ?
C11 N5 Zn1 122.7(3) . 6_554 ?
N1 C1 C2 121.3(5) . . ?
N1 C1 H1A 119.4 . . ?
C2 C1 H1A 119.4 . . ?
C3 C2 C1 119.5(6) . . ?
C3 C2 H2A 120.3 . . ?
C1 C2 H2A 120.3 . . ?
C2 C3 C4 121.6(6) . . ?
C2 C3 H3A 119.2 . . ?
C4 C3 H3A 119.2 . . ?
C3 C4 C5 116.1(5) . . ?
C3 C4 C13 121.7(5) . . ?
C5 C4 C13 122.1(5) . . ?
N1 C5 C4 122.3(5) . . ?
N1 C5 C6 113.0(5) . . ?
C4 C5 C6 124.8(4) . . ?
N4 C6 N2 114.2(4) . . ?
N4 C6 C5 128.4(5) . . ?
N2 C6 C5 117.3(4) . . ?
N3 C7 N4 114.4(4) . . ?
N3 C7 C8 122.7(5) . . ?
N4 C7 C8 122.9(5) . . ?
C12 C8 C9 116.3(5) . . ?
C12 C8 C7 124.1(5) . . ?
C9 C8 C7 119.6(5) . . ?
C10 C9 C8 119.6(5) . . ?
C10 C9 H9A 120.2 . . ?
C8 C9 H9A 120.2 . . ?
N5 C10 C9 124.6(5) . . ?
N5 C10 H10A 117.7 . . ?
C9 C10 H10A 117.7 . . ?
N5 C11 C12 123.7(5) . . ?
N5 C11 H11A 118.2 . . ?
C12 C11 H11A 118.2 . . ?
C11 C12 C8 120.3(5) . . ?
C11 C12 H12A 119.8 . . ?
C8 C12 H12A 119.8 . . ?
C4 C13 H13A 109.5 . . ?
C4 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C4 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.981
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.981
_refine_diff_density_max         0.836
_refine_diff_density_min         -0.578
_refine_diff_density_rms         0.080

#===============================END

data_compound_Mg(mdpt)2(H2O)2
_database_code_depnum_ccdc_archive 'CCDC 808424'
#TrackingRef '- all.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H28 Mg N10 O4'
_chemical_formula_weight         568.89

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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

_cell_length_a                   7.9467(5)
_cell_length_b                   11.6001(8)
_cell_length_c                   29.750(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 92.9390(10)
_cell_angle_gamma                90.00
_cell_volume                     2738.8(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    123(2)
_cell_measurement_reflns_used    2037
_cell_measurement_theta_min      4.455
_cell_measurement_theta_max      42.940

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1192
_exptl_absorpt_coefficient_mu    0.118
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9655
_exptl_absorpt_correction_T_max  0.9930
_exptl_absorpt_process_details   SADABS

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      123(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker Apex CCd'
_diffrn_measurement_method       '\w scan'
_diffrn_reflns_number            15692
_diffrn_reflns_av_R_equivalents  0.0517
_diffrn_reflns_av_sigmaI/netI    0.0666
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_theta_min         1.37
_diffrn_reflns_theta_max         26.00
_reflns_number_total             5373
_reflns_number_gt                3566
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART Bruker AXS Inc., 1998.'
_computing_cell_refinement       'SAINT+ Ver. 6.22, Bruker AXS Inc., 2001.'
_computing_data_reduction        'SAINT+ Ver. 6.22, Bruker AXS Inc., 2001.'
_computing_structure_solution    'SHELXTL Ver. 6.12, (Sheldrick, 2000)'
_computing_structure_refinement  'SHELXTL Ver. 6.12, (Sheldrick, 2000)'
_computing_molecular_graphics    'SHELXTL Ver. 6.12, (Sheldrick, 2000)'
_computing_publication_material  'SHELXTL Ver. 6.12, (Sheldrick, 2000)'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ 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/[\s^2^(Fo^2^)+(0.1152P)^2^+0.4195P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5373
_refine_ls_number_parameters     371
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1010
_refine_ls_R_factor_gt           0.0633
_refine_ls_wR_factor_ref         0.1958
_refine_ls_wR_factor_gt          0.1619
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      1.002
_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 0.41953(12) 0.75806(9) 0.10955(3) 0.0215(3) Uani 1 1 d . . .
N1 N 0.5512(3) 0.8410(2) 0.05266(8) 0.0229(6) Uani 1 1 d . . .
N2 N 0.2497(3) 0.7448(2) 0.05202(8) 0.0237(6) Uani 1 1 d . . .
N3 N 0.0939(3) 0.6979(2) 0.04269(8) 0.0253(6) Uani 1 1 d . . .
N4 N 0.2039(3) 0.7461(2) -0.02303(8) 0.0245(6) Uani 1 1 d . . .
N5 N -0.3470(4) 0.5535(3) -0.07659(11) 0.0386(8) Uani 1 1 d . . .
N6 N 0.2835(3) 0.9127(2) 0.13533(8) 0.0220(6) Uani 1 1 d . . .
N7 N 0.5905(3) 0.8394(2) 0.15654(8) 0.0225(6) Uani 1 1 d . . .
N8 N 0.7493(3) 0.8146(2) 0.17364(8) 0.0226(6) Uani 1 1 d . . .
N9 N 0.6497(3) 0.9666(2) 0.21156(8) 0.0236(6) Uani 1 1 d . . .
N10 N 1.2454(4) 0.9023(3) 0.28505(10) 0.0390(8) Uani 1 1 d . . .
C1 C 0.7040(4) 0.8890(3) 0.05627(11) 0.0282(8) Uani 1 1 d . . .
H1A H 0.7569 0.8984 0.0854 0.034 Uiso 1 1 calc R . .
C2 C 0.7880(4) 0.9254(3) 0.01956(12) 0.0343(8) Uani 1 1 d . . .
H2A H 0.8958 0.9606 0.0233 0.041 Uiso 1 1 calc R . .
C3 C 0.7126(4) 0.9096(3) -0.02272(12) 0.0340(8) Uani 1 1 d . . .
H3A H 0.7691 0.9343 -0.0484 0.041 Uiso 1 1 calc R . .
C4 C 0.5550(4) 0.8583(3) -0.02831(11) 0.0277(8) Uani 1 1 d . . .
C5 C 0.4776(4) 0.8262(3) 0.01087(10) 0.0225(7) Uani 1 1 d . . .
C6 C 0.3102(4) 0.7724(3) 0.01206(10) 0.0229(7) Uani 1 1 d . . .
C7 C 0.0732(4) 0.7004(3) -0.00230(11) 0.0245(7) Uani 1 1 d . . .
C8 C -0.0740(4) 0.6515(3) -0.02714(11) 0.0260(7) Uani 1 1 d . . .
C9 C -0.0941(5) 0.6641(3) -0.07369(11) 0.0352(9) Uani 1 1 d . . .
H9A H -0.0141 0.7066 -0.0896 0.042 Uiso 1 1 calc R . .
C10 C -0.2302(5) 0.6146(3) -0.09633(12) 0.0371(9) Uani 1 1 d . . .
H10A H -0.2417 0.6246 -0.1280 0.045 Uiso 1 1 calc R . .
C11 C -0.3206(5) 0.5362(4) -0.03229(14) 0.0494(11) Uani 1 1 d . . .
H11A H -0.3959 0.4866 -0.0178 0.059 Uiso 1 1 calc R . .
C12 C -0.1904(5) 0.5860(4) -0.00623(12) 0.0417(10) Uani 1 1 d . . .
H12A H -0.1821 0.5749 0.0254 0.050 Uiso 1 1 calc R . .
C13 C 0.4759(4) 0.8394(3) -0.07495(11) 0.0339(8) Uani 1 1 d . . .
H13A H 0.3657 0.8026 -0.0727 0.051 Uiso 1 1 calc R . .
H13B H 0.5490 0.7896 -0.0921 0.051 Uiso 1 1 calc R . .
H13C H 0.4618 0.9138 -0.0903 0.051 Uiso 1 1 calc R . .
C14 C 0.1274(4) 0.9442(3) 0.12134(10) 0.0239(7) Uani 1 1 d . . .
H14A H 0.0681 0.8983 0.0993 0.029 Uiso 1 1 calc R . .
C15 C 0.0494(4) 1.0403(3) 0.13748(11) 0.0268(7) Uani 1 1 d . . .
H15A H -0.0622 1.0597 0.1272 0.032 Uiso 1 1 calc R . .
C16 C 0.1369(4) 1.1084(3) 0.16912(11) 0.0297(8) Uani 1 1 d . . .
H16A H 0.0855 1.1759 0.1803 0.036 Uiso 1 1 calc R . .
C17 C 0.2989(4) 1.0788(3) 0.18455(10) 0.0253(7) Uani 1 1 d . . .
C18 C 0.3671(4) 0.9774(3) 0.16732(10) 0.0219(7) Uani 1 1 d . . .
C19 C 0.5363(4) 0.9302(3) 0.17950(10) 0.0194(7) Uani 1 1 d . . .
C20 C 0.7784(4) 0.8923(3) 0.20639(10) 0.0220(7) Uani 1 1 d . . .
C21 C 0.9379(4) 0.8957(3) 0.23388(10) 0.0238(7) Uani 1 1 d . . .
C22 C 0.9697(4) 0.9791(3) 0.26653(12) 0.0351(9) Uani 1 1 d . . .
H22A H 0.8874 1.0360 0.2721 0.042 Uiso 1 1 calc R . .
C23 C 1.1226(4) 0.9785(4) 0.29084(13) 0.0436(10) Uani 1 1 d . . .
H23A H 1.1415 1.0362 0.3132 0.052 Uiso 1 1 calc R . .
C24 C 1.2130(4) 0.8228(3) 0.25334(12) 0.0343(9) Uani 1 1 d . . .
H24A H 1.2983 0.7677 0.2481 0.041 Uiso 1 1 calc R . .
C25 C 1.0639(4) 0.8150(3) 0.22758(11) 0.0285(8) Uani 1 1 d . . .
H25A H 1.0477 0.7555 0.2059 0.034 Uiso 1 1 calc R . .
C26 C 0.3934(4) 1.1564(3) 0.21766(12) 0.0340(8) Uani 1 1 d . . .
H26A H 0.5048 1.1235 0.2253 0.051 Uiso 1 1 calc R . .
H26B H 0.3304 1.1633 0.2450 0.051 Uiso 1 1 calc R . .
H26C H 0.4064 1.2328 0.2042 0.051 Uiso 1 1 calc R . .
O1W O 0.2781(3) 0.65809(19) 0.15110(7) 0.0253(5) Uani 1 1 d . . .
H1WA H 0.3326 0.6005 0.1619 0.038 Uiso 1 1 d R . .
H1WB H 0.1738 0.6433 0.1466 0.038 Uiso 1 1 d R . .
O2W O 0.5675(3) 0.61515(19) 0.10187(7) 0.0294(6) Uani 1 1 d . . .
H2WA H 0.6745 0.6145 0.1045 0.044 Uiso 1 1 d R . .
H2WB H 0.5144 0.5521 0.0977 0.044 Uiso 1 1 d R . .
O3W O -0.0741(3) 0.6480(2) 0.12052(7) 0.0284(5) Uani 1 1 d . . .
H3WA H -0.0340 0.6683 0.0958 0.058(14) Uiso 1 1 d R . .
H3WB H -0.1060 0.7088 0.1335 0.087 Uiso 1 1 d R . .
O4W O 0.4165(3) 0.4729(2) 0.19377(7) 0.0299(6) Uani 1 1 d . . .
H4WA H 0.5207 0.4574 0.1926 0.045 Uiso 1 1 d R . .
H4WB H 0.3992 0.4996 0.2198 0.045 Uiso 1 1 d R . .

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 0.0181(6) 0.0266(6) 0.0196(5) -0.0017(4) -0.0019(4) -0.0020(4)
N1 0.0178(14) 0.0269(15) 0.0236(14) 0.0018(11) -0.0024(11) -0.0010(11)
N2 0.0221(14) 0.0274(15) 0.0214(14) -0.0008(11) -0.0016(11) -0.0035(12)
N3 0.0182(14) 0.0349(16) 0.0224(14) -0.0007(12) -0.0029(11) -0.0045(12)
N4 0.0246(15) 0.0287(15) 0.0198(13) 0.0003(11) -0.0030(11) -0.0016(12)
N5 0.0294(17) 0.0433(19) 0.0421(18) -0.0143(15) -0.0092(14) -0.0064(14)
N6 0.0192(14) 0.0267(15) 0.0198(13) 0.0031(11) -0.0011(10) -0.0031(11)
N7 0.0179(14) 0.0263(15) 0.0227(13) -0.0001(11) -0.0034(10) -0.0007(11)
N8 0.0155(13) 0.0299(15) 0.0219(13) 0.0000(11) -0.0026(10) -0.0006(11)
N9 0.0187(14) 0.0287(15) 0.0231(13) -0.0017(12) -0.0018(11) 0.0005(11)
N10 0.0210(16) 0.063(2) 0.0322(16) -0.0068(16) -0.0060(12) 0.0029(15)
C1 0.0220(17) 0.0334(19) 0.0287(17) 0.0029(15) -0.0042(14) -0.0018(15)
C2 0.0233(18) 0.040(2) 0.039(2) 0.0078(17) 0.0009(15) -0.0070(16)
C3 0.0283(19) 0.041(2) 0.0337(19) 0.0111(17) 0.0077(15) -0.0034(16)
C4 0.0283(19) 0.0287(18) 0.0263(17) 0.0065(14) 0.0029(14) 0.0014(15)
C5 0.0230(17) 0.0232(17) 0.0210(16) 0.0021(13) -0.0023(13) 0.0039(13)
C6 0.0222(17) 0.0273(18) 0.0191(15) 0.0017(13) -0.0008(12) 0.0028(13)
C7 0.0224(17) 0.0264(17) 0.0243(16) 0.0002(14) -0.0022(13) -0.0012(14)
C8 0.0268(18) 0.0259(18) 0.0247(16) -0.0038(14) -0.0037(13) 0.0019(14)
C9 0.038(2) 0.038(2) 0.0284(18) 0.0032(16) -0.0089(15) -0.0091(17)
C10 0.042(2) 0.036(2) 0.0320(19) -0.0017(16) -0.0102(17) -0.0038(17)
C11 0.036(2) 0.067(3) 0.046(2) -0.015(2) 0.0075(18) -0.018(2)
C12 0.035(2) 0.060(3) 0.0298(19) -0.0076(18) 0.0002(16) -0.0185(19)
C13 0.034(2) 0.045(2) 0.0235(17) 0.0066(16) 0.0035(15) -0.0020(17)
C14 0.0213(17) 0.0298(18) 0.0201(16) 0.0036(13) -0.0041(13) -0.0027(14)
C15 0.0186(16) 0.0305(19) 0.0309(18) 0.0042(15) -0.0016(14) 0.0009(14)
C16 0.0296(19) 0.0283(19) 0.0312(18) -0.0011(15) -0.0002(15) 0.0059(15)
C17 0.0228(17) 0.0283(18) 0.0246(16) 0.0014(14) -0.0018(13) -0.0035(14)
C18 0.0211(17) 0.0255(17) 0.0190(15) 0.0019(13) -0.0005(12) -0.0030(13)
C19 0.0189(16) 0.0205(16) 0.0185(15) 0.0016(12) -0.0013(12) -0.0020(13)
C20 0.0197(16) 0.0258(17) 0.0203(15) 0.0002(13) 0.0000(12) -0.0008(13)
C21 0.0200(16) 0.0293(18) 0.0219(16) -0.0004(13) -0.0021(13) -0.0020(14)
C22 0.0214(18) 0.049(2) 0.0342(19) -0.0162(17) -0.0015(15) -0.0002(16)
C23 0.0227(19) 0.068(3) 0.039(2) -0.026(2) -0.0066(16) 0.0004(18)
C24 0.0264(19) 0.042(2) 0.0338(19) -0.0034(16) -0.0075(15) 0.0077(16)
C25 0.0274(18) 0.0310(19) 0.0264(17) -0.0016(14) -0.0045(14) 0.0014(15)
C26 0.0291(19) 0.033(2) 0.039(2) -0.0092(16) -0.0056(16) 0.0057(16)
O1W 0.0193(12) 0.0299(13) 0.0263(12) 0.0032(10) -0.0019(9) 0.0019(9)
O2W 0.0200(12) 0.0306(13) 0.0373(13) -0.0059(10) -0.0013(10) -0.0039(10)
O3W 0.0278(13) 0.0322(13) 0.0254(12) 0.0022(10) 0.0029(10) 0.0002(10)
O4W 0.0236(13) 0.0407(14) 0.0249(12) 0.0032(10) -0.0029(10) 0.0024(10)

_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 O2W 2.052(2) . ?
Mg1 O1W 2.068(2) . ?
Mg1 N7 2.120(3) . ?
Mg1 N2 2.130(3) . ?
Mg1 N6 2.249(3) . ?
Mg1 N1 2.251(3) . ?
N1 C1 1.335(4) . ?
N1 C5 1.357(4) . ?
N2 C6 1.344(4) . ?
N2 N3 1.368(3) . ?
N3 C7 1.341(4) . ?
N4 C6 1.344(4) . ?
N4 C7 1.344(4) . ?
N5 C10 1.328(5) . ?
N5 C11 1.339(5) . ?
N6 C14 1.339(4) . ?
N6 C18 1.358(4) . ?
N7 C19 1.339(4) . ?
N7 N8 1.367(3) . ?
N8 C20 1.338(4) . ?
N9 C19 1.347(4) . ?
N9 C20 1.353(4) . ?
N10 C24 1.335(5) . ?
N10 C23 1.335(5) . ?
C1 C2 1.375(5) . ?
C2 C3 1.377(5) . ?
C3 C4 1.389(5) . ?
C4 C5 1.396(4) . ?
C4 C13 1.510(4) . ?
C5 C6 1.471(4) . ?
C7 C8 1.465(4) . ?
C8 C12 1.371(5) . ?
C8 C9 1.393(5) . ?
C9 C10 1.370(5) . ?
C11 C12 1.386(5) . ?
C14 C15 1.373(5) . ?
C15 C16 1.388(5) . ?
C16 C17 1.388(4) . ?
C17 C18 1.403(5) . ?
C17 C26 1.506(4) . ?
C18 C19 1.479(4) . ?
C20 C21 1.473(4) . ?
C21 C22 1.385(5) . ?
C21 C25 1.390(5) . ?
C22 C23 1.382(5) . ?
C24 C25 1.380(4) . ?

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
O2W Mg1 O1W 86.88(9) . . ?
O2W Mg1 N7 94.66(10) . . ?
O1W Mg1 N7 101.82(10) . . ?
O2W Mg1 N2 101.26(10) . . ?
O1W Mg1 N2 95.65(10) . . ?
N7 Mg1 N2 156.94(11) . . ?
O2W Mg1 N6 166.03(10) . . ?
O1W Mg1 N6 87.59(9) . . ?
N7 Mg1 N6 73.95(10) . . ?
N2 Mg1 N6 92.05(10) . . ?
O2W Mg1 N1 88.30(10) . . ?
O1W Mg1 N1 167.62(10) . . ?
N7 Mg1 N1 89.93(10) . . ?
N2 Mg1 N1 74.13(10) . . ?
N6 Mg1 N1 99.54(10) . . ?
C1 N1 C5 118.3(3) . . ?
C1 N1 Mg1 125.0(2) . . ?
C5 N1 Mg1 116.1(2) . . ?
C6 N2 N3 106.1(2) . . ?
C6 N2 Mg1 116.9(2) . . ?
N3 N2 Mg1 136.2(2) . . ?
C7 N3 N2 104.9(2) . . ?
C6 N4 C7 101.7(3) . . ?
C10 N5 C11 115.9(3) . . ?
C14 N6 C18 118.6(3) . . ?
C14 N6 Mg1 124.5(2) . . ?
C18 N6 Mg1 116.9(2) . . ?
C19 N7 N8 106.9(2) . . ?
C19 N7 Mg1 118.30(19) . . ?
N8 N7 Mg1 134.4(2) . . ?
C20 N8 N7 104.6(2) . . ?
C19 N9 C20 101.7(3) . . ?
C24 N10 C23 115.6(3) . . ?
N1 C1 C2 122.7(3) . . ?
C1 C2 C3 118.6(3) . . ?
C2 C3 C4 120.9(3) . . ?
C3 C4 C5 116.6(3) . . ?
C3 C4 C13 120.2(3) . . ?
C5 C4 C13 123.2(3) . . ?
N1 C5 C4 122.9(3) . . ?
N1 C5 C6 112.3(3) . . ?
C4 C5 C6 124.8(3) . . ?
N4 C6 N2 113.2(3) . . ?
N4 C6 C5 127.6(3) . . ?
N2 C6 C5 119.2(3) . . ?
N3 C7 N4 114.1(3) . . ?
N3 C7 C8 123.3(3) . . ?
N4 C7 C8 122.5(3) . . ?
C12 C8 C9 117.6(3) . . ?
C12 C8 C7 121.7(3) . . ?
C9 C8 C7 120.6(3) . . ?
C10 C9 C8 119.5(4) . . ?
N5 C10 C9 123.9(3) . . ?
N5 C11 C12 124.2(4) . . ?
C8 C12 C11 118.6(3) . . ?
N6 C14 C15 122.7(3) . . ?
C14 C15 C16 118.7(3) . . ?
C15 C16 C17 120.4(3) . . ?
C16 C17 C18 117.2(3) . . ?
C16 C17 C26 119.4(3) . . ?
C18 C17 C26 123.4(3) . . ?
N6 C18 C17 122.3(3) . . ?
N6 C18 C19 111.9(3) . . ?
C17 C18 C19 125.7(3) . . ?
N7 C19 N9 112.7(3) . . ?
N7 C19 C18 118.6(3) . . ?
N9 C19 C18 128.7(3) . . ?
N8 C20 N9 114.1(3) . . ?
N8 C20 C21 122.3(3) . . ?
N9 C20 C21 123.6(3) . . ?
C22 C21 C25 117.3(3) . . ?
C22 C21 C20 121.9(3) . . ?
C25 C21 C20 120.8(3) . . ?
C23 C22 C21 119.2(3) . . ?
N10 C23 C22 124.4(3) . . ?
N10 C24 C25 124.5(3) . . ?
C24 C25 C21 119.0(3) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         0.567
_refine_diff_density_min         -0.518
_refine_diff_density_rms         0.080
#===============================END