#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/57/7005742.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7005742
loop_
_publ_author_name
'Davies, Robert P.'
'Less, Robert J.'
'Lickiss, Paul D.'
'White, Andrew J. P.'
_publ_section_title
;
 Framework materials assembled from magnesium carboxylate building
 units.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2528
_journal_page_last               2535
_journal_paper_doi               10.1039/b705028c
_journal_year                    2007
_chemical_formula_moiety         'C20 H24 Mg1.50 N2 O8'
_chemical_formula_sum            'C20 H24 Mg1.5 N2 O8'
_chemical_formula_weight         456.88
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 111.21(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.076(3)
_cell_length_b                   9.821(2)
_cell_length_c                   16.555(5)
_cell_measurement_reflns_used    9228
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.1432
_cell_measurement_theta_min      3.7260
_cell_volume                     2285.1(11)
_computing_cell_refinement       'CrysAlis RED, Oxford Diffraction Ltd'
_computing_data_collection       'CrysAlis CCD, Oxford Diffraction Ltd'
_computing_data_reduction        'CrysAlis RED, Oxford Diffraction Ltd'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 15.9863
_diffrn_measured_fraction_theta_full 0.878
_diffrn_measured_fraction_theta_max 0.878
_diffrn_measurement_device_type  'OD Xcalibur 3'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_sigmaI/netI    0.0761
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24647
_diffrn_reflns_theta_full        31.63
_diffrn_reflns_theta_max         31.63
_diffrn_reflns_theta_min         3.69
_exptl_absorpt_coefficient_mu    0.139
_exptl_absorpt_correction_T_max  1.26761
_exptl_absorpt_correction_T_min  0.72803
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.29.8 (release 17-03-2006 CrysAlis171 .NET)
(compiled Mar 17 2006,10:57:34)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tablets
_exptl_crystal_F_000             960
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.288
_refine_diff_density_min         -0.459
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.642
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         6763
_refine_ls_number_restraints     271
_refine_ls_restrained_S_all      1.670
_refine_ls_R_factor_all          0.1735
_refine_ls_R_factor_gt           0.1157
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2769
_refine_ls_wR_factor_ref         0.2895
_reflns_number_gt                3869
_reflns_number_total             6763
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b705028c.txt
_cod_data_source_block           Compound_1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2285.0(10)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_original_formula_sum        'C20 H24 Mg1.50 N2 O8'
_cod_database_code               7005742
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'
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 0.65487(9) -0.08092(12) 0.88722(7) 0.0296(3) Uani 1 1 d . . .
Mg2 Mg 0.5000 0.0000 1.0000 0.0225(4) Uani 1 2 d S . .
C1 C 0.6941(3) 0.1339(4) 1.0193(2) 0.0310(8) Uani 1 1 d . . .
O2 O 0.7251(2) 0.0732(3) 0.96684(18) 0.0440(7) Uani 1 1 d . . .
O3 O 0.61167(17) 0.1300(3) 1.01802(16) 0.0341(6) Uani 1 1 d . . .
C4 C 0.7662(3) 0.2167(4) 1.0918(2) 0.0326(8) Uani 1 1 d . . .
C5 C 0.7380(3) 0.2732(6) 1.1542(3) 0.0549(13) Uani 1 1 d . . .
H5A H 0.6736 0.2651 1.1498 0.066 Uiso 1 1 calc R . .
C6 C 0.8031(3) 0.3428(6) 1.2246(3) 0.0547(13) Uani 1 1 d . . .
H6A H 0.7830 0.3788 1.2684 0.066 Uiso 1 1 calc R . .
C7 C 0.8962(3) 0.3593(4) 1.2308(2) 0.0330(8) Uani 1 1 d . . .
C8 C 0.9237(3) 0.3024(6) 1.1670(3) 0.0617(15) Uani 1 1 d . . .
H8A H 0.9877 0.3120 1.1703 0.074 Uiso 1 1 calc R . .
C9 C 0.8586(3) 0.2307(6) 1.0977(3) 0.0619(15) Uani 1 1 d . . .
H9A H 0.8787 0.1916 1.0547 0.074 Uiso 1 1 calc R . .
C10 C 0.9666(2) 0.4330(4) 1.3091(2) 0.0285(7) Uani 1 1 d . . .
O11 O 0.93929(19) 0.4513(3) 1.37180(16) 0.0380(6) Uani 1 1 d . . .
O12 O 1.04534(18) 0.4673(3) 1.30539(16) 0.0361(6) Uani 1 1 d . . .
C21 C 0.5607(3) -0.2640(4) 0.9262(3) 0.0376(9) Uani 1 1 d . . .
O22 O 0.5762(2) -0.2755(3) 0.85617(18) 0.0470(8) Uani 1 1 d . . .
O23 O 0.58002(17) -0.1539(2) 0.96834(16) 0.0310(6) Uani 1 1 d . . .
C24 C 0.5277(3) -0.3860(4) 0.9635(3) 0.0366(9) Uani 1 1 d . . .
C25 C 0.4932(3) -0.5025(4) 0.9142(3) 0.0395(9) Uani 1 1 d . . .
H25A H 0.4894 -0.5048 0.8557 0.047 Uiso 1 1 calc R . .
C26 C 0.5359(3) -0.3842(4) 1.0512(3) 0.0403(9) Uani 1 1 d . . .
H26A H 0.5609 -0.3065 1.0862 0.048 Uiso 1 1 calc R . .
O30 O 0.7160(2) -0.0804(3) 0.7968(2) 0.0544(9) Uani 1 1 d D . .
C30 C 0.7638(10) -0.0520(16) 0.7540(8) 0.088(8) Uiso 0.293(4) 1 d PD A 1
C31 C 0.8409(15) 0.058(2) 0.7858(16) 0.135(11) Uiso 0.293(4) 1 d PDU A 1
H31A H 0.9015 0.0137 0.8192 0.203 Uiso 0.293(4) 1 d PR A 1
H31B H 0.8253 0.1254 0.8221 0.203 Uiso 0.293(4) 1 d PR A 1
H31C H 0.8464 0.1029 0.7350 0.203 Uiso 0.293(4) 1 d PR A 1
N32 N 0.7515(8) -0.1140(10) 0.6791(6) 0.031(3) Uiso 0.293(4) 1 d PD A 1
C33 C 0.6733(15) -0.228(2) 0.6509(15) 0.128(10) Uiso 0.293(4) 1 d PDU A 1
H33A H 0.6992 -0.3141 0.6792 0.192 Uiso 0.293(4) 1 d PR A 1
H33B H 0.6508 -0.2394 0.5878 0.192 Uiso 0.293(4) 1 d PR A 1
H33C H 0.6201 -0.1995 0.6678 0.192 Uiso 0.293(4) 1 d PR A 1
C34 C 0.8050(12) -0.0915(17) 0.6220(9) 0.048(4) Uiso 0.293(4) 1 d PDU A 1
H34A H 0.7905 -0.0007 0.5959 0.072 Uiso 0.293(4) 1 d PR A 1
H34B H 0.7866 -0.1606 0.5762 0.072 Uiso 0.293(4) 1 d PR A 1
H34C H 0.8733 -0.0985 0.6555 0.072 Uiso 0.293(4) 1 d PR A 1
C30' C 0.7067(9) -0.0805(13) 0.7208(7) 0.040(4) Uiso 0.281(10) 1 d PD A 2
C31' C 0.6103(13) -0.128(3) 0.6538(13) 0.162(13) Uiso 0.281(10) 1 d PDU A 2
H31D H 0.6097 -0.2252 0.6412 0.243 Uiso 0.281(10) 1 d PR A 2
H31E H 0.6013 -0.0755 0.6009 0.243 Uiso 0.281(10) 1 d PR A 2
H31F H 0.5587 -0.1066 0.6746 0.243 Uiso 0.281(10) 1 d PR A 2
N32' N 0.7768(10) -0.0496(14) 0.6945(8) 0.062(6) Uiso 0.281(10) 1 d PD A 2
C33' C 0.8743(11) -0.005(2) 0.7615(12) 0.082(7) Uiso 0.281(10) 1 d PDU A 2
H33D H 0.8660 0.0621 0.8021 0.123 Uiso 0.281(10) 1 d PR A 2
H33E H 0.9137 0.0341 0.7316 0.123 Uiso 0.281(10) 1 d PR A 2
H33F H 0.9054 -0.0864 0.7935 0.123 Uiso 0.281(10) 1 d PR A 2
C34' C 0.7690(12) -0.0507(16) 0.6016(8) 0.032(4) Uiso 0.281(10) 1 d PDU A 2
H34D H 0.7648 -0.1444 0.5802 0.048 Uiso 0.281(10) 1 d PR A 2
H34E H 0.8249 -0.0061 0.5964 0.048 Uiso 0.281(10) 1 d PR A 2
H34F H 0.7115 -0.0007 0.5673 0.048 Uiso 0.281(10) 1 d PR A 2
C30" C 0.7290(9) -0.0331(12) 0.7334(7) 0.030(4) Uiso 0.276(11) 1 d PD A 3
C31" C 0.6815(16) 0.1008(17) 0.6950(14) 0.086(7) Uiso 0.276(11) 1 d PDU A 3
H31G H 0.6160 0.0997 0.6936 0.129 Uiso 0.276(11) 1 d PR A 3
H31H H 0.6809 0.1060 0.6357 0.129 Uiso 0.276(11) 1 d PR A 3
H31I H 0.7150 0.1801 0.7280 0.129 Uiso 0.276(11) 1 d PR A 3
N32" N 0.7903(9) -0.0915(15) 0.7026(8) 0.041(4) Uiso 0.276(11) 1 d PD A 3
C33" C 0.8394(17) -0.222(2) 0.7389(17) 0.126(11) Uiso 0.276(11) 1 d PDU A 3
H33G H 0.8673 -0.2140 0.8022 0.189 Uiso 0.276(11) 1 d PR A 3
H33H H 0.8902 -0.2364 0.7159 0.189 Uiso 0.276(11) 1 d PR A 3
H33I H 0.7954 -0.2994 0.7232 0.189 Uiso 0.276(11) 1 d PR A 3
C34" C 0.8086(19) -0.034(3) 0.6250(13) 0.139(14) Uiso 0.276(11) 1 d PDU A 3
H34G H 0.7495 0.0076 0.5859 0.208 Uiso 0.276(11) 1 d PR A 3
H34H H 0.8277 -0.1075 0.5949 0.208 Uiso 0.276(11) 1 d PR A 3
H34I H 0.8588 0.0356 0.6432 0.208 Uiso 0.276(11) 1 d PR A 3
C30* C 0.7439(12) -0.1184(16) 0.7397(9) 0.023(6) Uiso 0.150(10) 1 d PD A 4
C31* C 0.809(3) -0.241(3) 0.754(2) 0.156(19) Uiso 0.150(10) 1 d PDU A 4
H31J H 0.7987 -0.3088 0.7933 0.234 Uiso 0.150(10) 1 d PR A 4
H31K H 0.8745 -0.2058 0.7799 0.234 Uiso 0.150(10) 1 d PR A 4
H31L H 0.8006 -0.2838 0.6984 0.234 Uiso 0.150(10) 1 d PR A 4
N32* N 0.7194(15) -0.050(2) 0.6658(9) 0.055(8) Uiso 0.150(10) 1 d PD A 4
C33* C 0.652(2) 0.075(3) 0.654(2) 0.083(12) Uiso 0.150(10) 1 d PDU A 4
H33J H 0.6479 0.1045 0.7084 0.125 Uiso 0.150(10) 1 d PR A 4
H33K H 0.5895 0.0442 0.6143 0.125 Uiso 0.150(10) 1 d PR A 4
H33L H 0.6740 0.1504 0.6269 0.125 Uiso 0.150(10) 1 d PR A 4
C34* C 0.747(2) -0.082(3) 0.5901(13) 0.057(10) Uiso 0.150(10) 1 d PDU A 4
H34J H 0.8161 -0.0724 0.6082 0.085 Uiso 0.150(10) 1 d PR A 4
H34K H 0.7157 -0.0198 0.5418 0.085 Uiso 0.150(10) 1 d PR A 4
H34L H 0.7287 -0.1759 0.5716 0.085 Uiso 0.150(10) 1 d PR A 4
O40 O 0.7680(2) -0.2095(4) 0.9618(2) 0.0647(10) Uani 1 1 d D . .
C40 C 0.8407(6) -0.1943(10) 1.0236(6) 0.077(3) Uani 0.604(8) 1 d PDU A 1
C41 C 0.9211(8) -0.1091(14) 1.0132(10) 0.135(5) Uani 0.604(8) 1 d PDU A 1
H41A H 0.9708 -0.1697 1.0087 0.203 Uiso 0.604(8) 1 calc PR A 1
H41B H 0.9481 -0.0494 1.0636 0.203 Uiso 0.604(8) 1 calc PR A 1
H41C H 0.8957 -0.0537 0.9606 0.203 Uiso 0.604(8) 1 calc PR A 1
N42 N 0.8496(7) -0.2507(11) 1.0983(5) 0.116(4) Uani 0.604(8) 1 d PDU A 1
C43 C 0.7708(9) -0.3330(13) 1.1070(8) 0.115(5) Uani 0.604(8) 1 d PDU A 1
H43A H 0.7248 -0.2725 1.1180 0.173 Uiso 0.604(8) 1 calc PR A 1
H43B H 0.7966 -0.3968 1.1554 0.173 Uiso 0.604(8) 1 calc PR A 1
H43C H 0.7392 -0.3840 1.0533 0.173 Uiso 0.604(8) 1 calc PR A 1
C44 C 0.9376(9) -0.2380(16) 1.1794(8) 0.147(6) Uani 0.604(8) 1 d PDU A 1
H44A H 0.9916 -0.2815 1.1700 0.220 Uiso 0.604(8) 1 calc PR A 1
H44B H 0.9264 -0.2828 1.2278 0.220 Uiso 0.604(8) 1 calc PR A 1
H44C H 0.9519 -0.1415 1.1931 0.220 Uiso 0.604(8) 1 calc PR A 1
C40' C 0.8228(8) -0.2316(12) 1.0356(7) 0.052(4) Uiso 0.396(8) 1 d PDU A 5
C41' C 0.7959(13) -0.1955(19) 1.1136(9) 0.098(6) Uiso 0.396(8) 1 d PDU A 5
H41D H 0.8364 -0.1210 1.1461 0.147 Uiso 0.396(8) 1 calc PR A 5
H41E H 0.8048 -0.2753 1.1512 0.147 Uiso 0.396(8) 1 calc PR A 5
H41F H 0.7291 -0.1669 1.0934 0.147 Uiso 0.396(8) 1 calc PR A 5
N42' N 0.9071(7) -0.2899(11) 1.0516(7) 0.077(4) Uiso 0.396(8) 1 d PDU A 5
C43' C 0.9394(14) -0.3331(19) 0.9783(11) 0.128(8) Uiso 0.396(8) 1 d PDU A 5
H43D H 0.8867 -0.3782 0.9329 0.192 Uiso 0.396(8) 1 calc PR A 5
H43E H 0.9931 -0.3963 1.0007 0.192 Uiso 0.396(8) 1 calc PR A 5
H43F H 0.9592 -0.2526 0.9541 0.192 Uiso 0.396(8) 1 calc PR A 5
C44' C 0.9772(9) -0.3221(15) 1.1406(8) 0.078(5) Uiso 0.396(8) 1 d PDU A 5
H44D H 1.0328 -0.2625 1.1537 0.118 Uiso 0.396(8) 1 calc PR A 5
H44E H 0.9973 -0.4173 1.1426 0.118 Uiso 0.396(8) 1 calc PR A 5
H44F H 0.9472 -0.3074 1.1834 0.118 Uiso 0.396(8) 1 calc PR A 5
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'
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
O30 Mg1 O2 102.02(14) . . ?
O30 Mg1 O12 89.02(13) . 4_565 ?
O2 Mg1 O12 97.44(13) . 4_565 ?
O30 Mg1 O40 86.94(13) . . ?
O2 Mg1 O40 86.89(15) . . ?
O12 Mg1 O40 174.62(14) 4_565 . ?
O30 Mg1 O23 159.97(13) . . ?
O2 Mg1 O23 96.32(11) . . ?
O12 Mg1 O23 96.56(11) 4_565 . ?
O40 Mg1 O23 86.09(12) . . ?
O30 Mg1 O22 100.36(13) . . ?
O2 Mg1 O22 154.67(13) . . ?
O12 Mg1 O22 94.64(13) 4_565 . ?
O40 Mg1 O22 82.60(15) . . ?
O23 Mg1 O22 60.11(10) . . ?
O30 Mg1 C21 129.99(15) . . ?
O2 Mg1 C21 125.09(13) . . ?
O12 Mg1 C21 99.46(13) 4_565 . ?
O40 Mg1 C21 80.48(15) . . ?
O23 Mg1 C21 30.11(11) . . ?
O22 Mg1 C21 30.28(11) . . ?
O30 Mg1 Mg2 161.24(10) . . ?
O2 Mg1 Mg2 77.34(9) . . ?
O12 Mg1 Mg2 72.59(8) 4_565 . ?
O40 Mg1 Mg2 111.64(10) . . ?
O23 Mg1 Mg2 33.10(7) . . ?
O22 Mg1 Mg2 85.22(8) . . ?
C21 Mg1 Mg2 59.18(9) . . ?
O11 Mg2 O11 180.000(1) 2_647 4_565 ?
O11 Mg2 O3 87.64(11) 2_647 . ?
O11 Mg2 O3 92.36(11) 4_565 . ?
O11 Mg2 O3 92.36(11) 2_647 3_657 ?
O11 Mg2 O3 87.64(11) 4_565 3_657 ?
O3 Mg2 O3 180.0 . 3_657 ?
O11 Mg2 O23 90.52(10) 2_647 . ?
O11 Mg2 O23 89.48(10) 4_565 . ?
O3 Mg2 O23 88.23(10) . . ?
O3 Mg2 O23 91.77(10) 3_657 . ?
O11 Mg2 O23 89.48(10) 2_647 3_657 ?
O11 Mg2 O23 90.52(10) 4_565 3_657 ?
O3 Mg2 O23 91.77(10) . 3_657 ?
O3 Mg2 O23 88.23(10) 3_657 3_657 ?
O23 Mg2 O23 180.00(12) . 3_657 ?
O11 Mg2 Mg1 111.10(8) 2_647 . ?
O11 Mg2 Mg1 68.90(8) 4_565 . ?
O3 Mg2 Mg1 63.62(8) . . ?
O3 Mg2 Mg1 116.38(8) 3_657 . ?
O23 Mg2 Mg1 33.99(7) . . ?
O23 Mg2 Mg1 146.01(7) 3_657 . ?
O11 Mg2 Mg1 68.90(8) 2_647 3_657 ?
O11 Mg2 Mg1 111.10(8) 4_565 3_657 ?
O3 Mg2 Mg1 116.38(8) . 3_657 ?
O3 Mg2 Mg1 63.62(8) 3_657 3_657 ?
O23 Mg2 Mg1 146.01(7) . 3_657 ?
O23 Mg2 Mg1 33.99(7) 3_657 3_657 ?
Mg1 Mg2 Mg1 180.0 . 3_657 ?
O3 C1 O2 126.1(3) . . ?
O3 C1 C4 117.0(3) . . ?
O2 C1 C4 116.9(3) . . ?
C1 O2 Mg1 123.9(2) . . ?
C1 O3 Mg2 142.2(2) . . ?
C9 C4 C5 119.4(3) . . ?
C9 C4 C1 121.7(3) . . ?
C5 C4 C1 118.8(3) . . ?
C4 C5 C6 120.7(4) . . ?
C7 C6 C5 120.5(4) . . ?
C6 C7 C8 118.3(3) . . ?
C6 C7 C10 119.6(3) . . ?
C8 C7 C10 122.1(3) . . ?
C7 C8 C9 120.8(4) . . ?
C4 C9 C8 120.3(4) . . ?
O12 C10 O11 126.7(3) . . ?
O12 C10 C7 117.6(3) . . ?
O11 C10 C7 115.7(3) . . ?
C10 O11 Mg2 137.1(2) . 2_657 ?
C10 O12 Mg1 131.6(2) . 4_666 ?
O23 C21 O22 120.0(3) . . ?
O23 C21 C24 119.8(3) . . ?
O22 C21 C24 119.9(3) . . ?
O23 C21 Mg1 59.40(19) . . ?
O22 C21 Mg1 61.4(2) . . ?
C24 C21 Mg1 166.1(3) . . ?
C21 O22 Mg1 88.3(2) . . ?
C21 O23 Mg2 135.3(3) . . ?
C21 O23 Mg1 90.5(2) . . ?
Mg2 O23 Mg1 112.91(11) . . ?
C25 C24 C26 119.2(3) . . ?
C25 C24 C21 121.4(4) . . ?
C26 C24 C21 119.3(3) . . ?
C24 C25 C26 121.4(4) . 3_647 ?
C25 C26 C24 119.3(4) 3_647 . ?
C30 O30 C30' 42.7(9) . . ?
C30 O30 C30* 34.4(10) . . ?
C30' O30 C30* 31.0(8) . . ?
C30 O30 C30" 25.8(8) . . ?
C30' O30 C30" 26.9(7) . . ?
C30* O30 C30" 41.3(9) . . ?
C30 O30 Mg1 163.8(7) . . ?
C30' O30 Mg1 148.7(6) . . ?
C30* O30 Mg1 161.3(8) . . ?
C30" O30 Mg1 153.1(6) . . ?
O30 C30 N32 121.8(12) . . ?
O30 C30 C31 120.0(13) . . ?
N32 C30 C31 118.2(12) . . ?
C30 N32 C34 127.4(10) . . ?
C30 N32 C33 116.1(10) . . ?
C34 N32 C33 116.5(11) . . ?
O30 C30' N32' 122.6(10) . . ?
O30 C30' C31' 118.0(12) . . ?
N32' C30' C31' 119.3(12) . . ?
C30' N32' C34' 124.3(11) . . ?
C30' N32' C33' 119.6(11) . . ?
C34' N32' C33' 116.0(11) . . ?
O30 C30" N32" 120.7(10) . . ?
O30 C30" C31" 119.2(11) . . ?
N32" C30" C31" 119.9(11) . . ?
C30" N32" C33" 121.7(12) . . ?
C30" N32" C34" 121.6(13) . . ?
C33" N32" C34" 116.5(13) . . ?
O30 C30* N32* 119.8(12) . . ?
O30 C30* C31* 120.3(14) . . ?
N32* C30* C31* 119.9(14) . . ?
C30* N32* C34* 126.6(14) . . ?
C30* N32* C33* 118.2(13) . . ?
C34* N32* C33* 115.2(13) . . ?
C40 O40 C40' 25.4(7) . . ?
C40 O40 Mg1 135.3(5) . . ?
C40' O40 Mg1 142.9(6) . . ?
O40 C40 N42 119.7(9) . . ?
O40 C40 C41 118.9(9) . . ?
N42 C40 C41 121.3(9) . . ?
C40 N42 C43 120.5(8) . . ?
C40 N42 C44 123.9(10) . . ?
C43 N42 C44 115.7(9) . . ?
O40 C40' N42' 121.9(10) . . ?
O40 C40' C41' 120.9(11) . . ?
N42' C40' C41' 117.3(11) . . ?
C40' N42' C44' 124.7(10) . . ?
C40' N42' C43' 121.3(10) . . ?
C44' N42' C43' 114.1(10) . . ?
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 O30 2.022(3) . ?
Mg1 O2 2.034(3) . ?
Mg1 O12 2.046(3) 4_565 ?
Mg1 O40 2.122(3) . ?
Mg1 O23 2.165(3) . ?
Mg1 O22 2.209(3) . ?
Mg1 C21 2.515(4) . ?
Mg1 Mg2 3.5670(14) . ?
Mg2 O11 2.041(3) 2_647 ?
Mg2 O11 2.041(3) 4_565 ?
Mg2 O3 2.047(2) . ?
Mg2 O3 2.047(2) 3_657 ?
Mg2 O23 2.115(2) . ?
Mg2 O23 2.115(2) 3_657 ?
Mg2 Mg1 3.5670(15) 3_657 ?
C1 O3 1.236(4) . ?
C1 O2 1.273(5) . ?
C1 C4 1.529(5) . ?
C4 C9 1.368(6) . ?
C4 C5 1.370(6) . ?
C5 C6 1.400(6) . ?
C6 C7 1.380(6) . ?
C7 C8 1.384(6) . ?
C7 C10 1.528(5) . ?
C8 C9 1.400(6) . ?
C10 O12 1.257(4) . ?
C10 O11 1.260(4) . ?
O11 Mg2 2.041(3) 2_657 ?
O12 Mg1 2.046(3) 4_666 ?
C21 O23 1.262(4) . ?
C21 O22 1.269(5) . ?
C21 C24 1.513(5) . ?
C24 C25 1.392(6) . ?
C24 C26 1.411(5) . ?
C25 C26 1.393(6) 3_647 ?
C26 C25 1.393(6) 3_647 ?
O30 C30 1.212(12) . ?
O30 C30' 1.213(10) . ?
O30 C30* 1.224(12) . ?
O30 C30" 1.227(10) . ?
C30 N32 1.333(12) . ?
C30 C31 1.532(15) . ?
N32 C34 1.465(12) . ?
N32 C33 1.567(14) . ?
C30' N32' 1.317(12) . ?
C30' C31' 1.547(14) . ?
N32' C34' 1.499(13) . ?
N32' C33' 1.550(15) . ?
C30" N32" 1.335(11) . ?
C30" C31" 1.522(14) . ?
N32" C33" 1.493(15) . ?
N32" C34" 1.518(15) . ?
C30* N32* 1.328(13) . ?
C30* C31* 1.521(15) . ?
N32* C34* 1.490(15) . ?
N32* C33* 1.550(16) . ?
O40 C40 1.209(8) . ?
O40 C40' 1.222(10) . ?
C40 N42 1.316(10) . ?
C40 C41 1.533(12) . ?
N42 C43 1.486(12) . ?
N42 C44 1.514(12) . ?
C40' N42' 1.329(12) . ?
C40' C41' 1.529(14) . ?
N42' C44' 1.503(12) . ?
N42' C43' 1.523(13) . ?
