#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/27/1512771.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_1512771
loop_
_publ_author_name
'Paul J. Calderone'
'Debasis Banerjee'
'Anna M. Plonka'
'Sun Jin Kim'
'John B. Parise'
_publ_section_title
;
 Temperature dependent structure formation and photoluminescence studies
 of a series of magnesium-based coordination networks
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              452
_journal_page_last               458
_journal_paper_doi               10.1016/j.ica.2012.08.033
_journal_volume                  394
_journal_year                    2013
_chemical_formula_moiety         'C30 H34 Mg3 N4 O16'
_chemical_formula_sum            'C30 H34 Mg3 N4 O16'
_chemical_formula_weight         779.54
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 116.87(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.490(4)
_cell_length_b                   11.940(2)
_cell_length_c                   18.460(4)
_cell_measurement_temperature    298(2)
_cell_volume                     3438.8(15)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0357
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            22544
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    0.170
_exptl_absorpt_correction_T_max  0.988
_exptl_absorpt_correction_T_min  0.96
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Sheldrick (2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.020
_refine_diff_density_min         -0.380
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     478
_refine_ls_number_reflns         7025
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0428
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0631P)²+2.5379P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1124
_refine_ls_wR_factor_ref         0.1229
_reflns_number_gt                5475
_reflns_number_total             7023
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ICA-2013-394-452-458-4.cif
_cod_data_source_block           comp3
_cod_original_sg_symbol_Hall     '-P 2ybc '
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               1512771
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'
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
Mg1 Mg 0.28708(4) 0.41796(6) 0.02756(4) 0.01933(15) Uani 1 1 d .
Mg2 Mg 0.28782(4) 0.55243(6) 0.19956(4) 0.02245(16) Uani 1 1 d .
Mg3 Mg 0.16590(4) 0.32095(6) 0.38176(4) 0.02507(17) Uani 1 1 d .
O1 O 0.32084(9) 0.11764(12) 0.44021(8) 0.0264(3) Uani 1 1 d .
O2 O 0.30523(9) 0.40537(11) 0.15073(8) 0.0215(3) Uani 1 1 d .
O3 O 0.18511(9) 0.52388(13) -0.01732(9) 0.0269(3) Uani 1 1 d .
O4 O 0.18690(9) 0.59469(13) 0.09496(9) 0.0275(3) Uani 1 1 d .
O5 O 0.37298(10) 0.29009(13) 0.10880(8) 0.0296(3) Uani 1 1 d .
O6 O -0.20667(9) 0.52092(13) -0.24289(9) 0.0281(3) Uani 1 1 d .
O8 O -0.18666(9) 0.71296(12) 0.00971(9) 0.0260(3) Uani 1 1 d .
O9 O 0.62800(10) 0.12260(14) 0.33336(10) 0.0331(4) Uani 1 1 d .
O13 O 0.61487(9) 0.03407(13) 0.43328(9) 0.0302(3) Uani 1 1 d .
O10 O 0.28638(10) 0.29498(13) 0.40222(10) 0.0307(4) Uani 1 1 d .
O11 O -0.06265(10) 0.78268(15) 0.09400(10) 0.0361(4) Uani 1 1 d .
O12 O -0.11080(10) 0.58318(14) -0.28041(9) 0.0314(4) Uani 1 1 d .
C4 C -0.07880(13) 0.59721(17) -0.14157(12) 0.0219(4) Uani 1 1 d .
C1 C 0.15111(12) 0.57296(16) 0.02097(12) 0.0216(4) Uani 1 1 d .
C8 C -0.10743(13) 0.72701(18) 0.03188(12) 0.0242(4) Uani 1 1 d .
C5 C -0.13636(13) 0.56365(17) -0.22804(12) 0.0228(4) Uani 1 1 d .
C10 C 0.35660(13) 0.32397(17) 0.16372(12) 0.0226(4) Uani 1 1 d .
C2 C 0.05849(13) 0.60630(17) -0.02410(12) 0.0221(4) Uani 1 1 d .
C7 C -0.06675(13) 0.67810(17) -0.01710(12) 0.0227(4) Uani 1 1 d .
C17 C 0.58857(13) 0.09699(17) 0.37298(12) 0.0233(4) Uani 1 1 d .
C11 C 0.39302(13) 0.26658(18) 0.24356(12) 0.0231(4) Uani 1 1 d .
C16 C 0.50164(13) 0.15017(17) 0.34369(12) 0.0234(4) Uani 1 1 d .
C13 C 0.37721(13) 0.20324(17) 0.35957(12) 0.0228(4) Uani 1 1 d .
C14 C 0.32395(12) 0.20463(17) 0.40488(11) 0.0216(4) Uani 1 1 d .
C3 C 0.00828(13) 0.57704(17) -0.10500(12) 0.0224(4) Uani 1 1 d .
H3 H 0.0335 0.5438 -0.1345 0.027 Uiso 1 1 calc R
C6 C -0.11572(13) 0.64669(17) -0.09682(12) 0.0231(4) Uani 1 1 d .
H6 H -0.1746 0.6589 -0.1211 0.028 Uiso 1 1 calc R
C9 C 0.02067(13) 0.65894(17) 0.01854(12) 0.0240(4) Uani 1 1 d .
H9 H 0.0545 0.6817 0.0718 0.029 Uiso 1 1 calc R
C12 C 0.34881(13) 0.26673(18) 0.28974(12) 0.0235(4) Uani 1 1 d .
H12 H 0.2996 0.3100 0.2735 0.028 Uiso 1 1 calc R
C15 C 0.45323(13) 0.14273(18) 0.38609(12) 0.0241(4) Uani 1 1 d .
H15 H 0.4715 0.0976 0.4319 0.029 Uiso 1 1 calc R
C18 C 0.47000(13) 0.21007(17) 0.27187(12) 0.0246(4) Uani 1 1 d .
H18 H 0.5011 0.2123 0.2422 0.030 Uiso 1 1 calc R
O1M O 0.38741(10) 0.52511(16) 0.31454(9) 0.0410(4) Uani 1 1 d .
O2M O 0.20054(11) 0.45656(14) 0.46115(10) 0.0360(4) Uani 1 1 d .
O3M O 0.27532(12) 0.70440(15) 0.24830(11) 0.0424(4) Uani 1 1 d .
O4M O 0.13714(16) 0.18328(18) 0.30264(13) 0.0635(6) Uani 1 1 d .
N1M N 0.27694(15) 0.54330(19) 0.58091(13) 0.0456(5) Uani 1 1 d .
N2M N 0.43226(16) 0.6028(2) 0.43737(13) 0.0559(7) Uani 1 1 d .
N3M N 0.07172(17) 0.0960(2) 0.18273(15) 0.0549(6) Uani 1 1 d .
N4M N 0.2096(2) 0.8140(2) 0.30177(18) 0.0673(8) Uani 1 1 d .
C1M C 0.25745(16) 0.4568(2) 0.53133(14) 0.0350(5) Uani 1 1 d .
H1M H 0.2891 0.3914 0.5509 0.042 Uiso 1 1 calc R
C2M C 0.2120(2) 0.7363(2) 0.25288(18) 0.0500(7) Uani 1 1 d .
H2M H 0.1603 0.7024 0.2185 0.060 Uiso 1 1 calc R
C3M C 0.38014(17) 0.5410(2) 0.37656(15) 0.0439(6) Uani 1 1 d .
H3M H 0.3345 0.5069 0.3808 0.053 Uiso 1 1 calc R
C4M C 0.0773(3) 0.1515(3) 0.2470(2) 0.0695(9) Uani 1 1 d .
H4M H 0.0253 0.1671 0.2471 0.083 Uiso 1 1 calc R
C5M C 0.2877(4) 0.8662(4) 0.3590(3) 0.1154(18) Uani 1 1 d .
H5M1 H 0.2748 0.9210 0.3900 0.173 Uiso 0.50 1 calc PR
H5M2 H 0.3150 0.9022 0.3303 0.173 Uiso 0.50 1 calc PR
H5M3 H 0.3253 0.8104 0.3948 0.173 Uiso 0.50 1 calc PR
H5M4 H 0.3353 0.8348 0.3534 0.173 Uiso 0.50 1 calc PR
H5M5 H 0.2951 0.8535 0.4131 0.173 Uiso 0.50 1 calc PR
H5M6 H 0.2848 0.9453 0.3486 0.173 Uiso 0.50 1 calc PR
C6M C 0.1295(4) 0.8434(4) 0.3034(3) 0.1152(19) Uani 1 1 d .
H6M1 H 0.1400 0.9016 0.3427 0.173 Uiso 0.50 1 calc PR
H6M2 H 0.1069 0.7787 0.3180 0.173 Uiso 0.50 1 calc PR
H6M3 H 0.0890 0.8694 0.2507 0.173 Uiso 0.50 1 calc PR
H6M4 H 0.0839 0.7982 0.2649 0.173 Uiso 0.50 1 calc PR
H6M5 H 0.1170 0.9211 0.2897 0.173 Uiso 0.50 1 calc PR
H6M6 H 0.1350 0.8304 0.3569 0.173 Uiso 0.50 1 calc PR
C7M C -0.0106(3) 0.0665(5) 0.1214(3) 0.122(2) Uani 1 1 d .
H7M1 H -0.0049 0.0269 0.0788 0.183 Uiso 0.50 1 calc PR
H7M2 H -0.0439 0.1331 0.0996 0.183 Uiso 0.50 1 calc PR
H7M3 H -0.0388 0.0195 0.1441 0.183 Uiso 0.50 1 calc PR
H7M4 H -0.0535 0.0928 0.1362 0.183 Uiso 0.50 1 calc PR
H7M5 H -0.0145 -0.0135 0.1154 0.183 Uiso 0.50 1 calc PR
H7M6 H -0.0196 0.1002 0.0709 0.183 Uiso 0.50 1 calc PR
C8M C 0.1443(3) 0.0722(4) 0.1709(3) 0.1088(16) Uani 1 1 d .
H8M1 H 0.1270 0.0315 0.1211 0.163 Uiso 0.50 1 calc PR
H8M2 H 0.1840 0.0278 0.2154 0.163 Uiso 0.50 1 calc PR
H8M3 H 0.1713 0.1410 0.1683 0.163 Uiso 0.50 1 calc PR
H8M4 H 0.1946 0.1020 0.2154 0.163 Uiso 0.50 1 calc PR
H8M5 H 0.1375 0.1058 0.1211 0.163 Uiso 0.50 1 calc PR
H8M6 H 0.1502 -0.0074 0.1682 0.163 Uiso 0.50 1 calc PR
C9M C 0.4189(3) 0.6224(4) 0.5083(2) 0.0799(12) Uani 1 1 d .
H9M1 H 0.4638 0.6696 0.5458 0.120 Uiso 0.50 1 calc PR
H9M2 H 0.4196 0.5522 0.5339 0.120 Uiso 0.50 1 calc PR
H9M3 H 0.3646 0.6585 0.4922 0.120 Uiso 0.50 1 calc PR
H9M4 H 0.3682 0.5840 0.5021 0.120 Uiso 0.50 1 calc PR
H9M5 H 0.4124 0.7013 0.5140 0.120 Uiso 0.50 1 calc PR
H9M6 H 0.4674 0.5951 0.5558 0.120 Uiso 0.50 1 calc PR
C10M C 0.5011(2) 0.6652(4) 0.4319(2) 0.0827(13) Uani 1 1 d .
H10A H 0.5329 0.7057 0.4815 0.124 Uiso 0.50 1 calc PR
H10B H 0.4771 0.7169 0.3874 0.124 Uiso 0.50 1 calc PR
H10C H 0.5385 0.6141 0.4233 0.124 Uiso 0.50 1 calc PR
H10D H 0.4995 0.6521 0.3800 0.124 Uiso 0.50 1 calc PR
H10E H 0.5553 0.6409 0.4741 0.124 Uiso 0.50 1 calc PR
H10F H 0.4938 0.7437 0.4382 0.124 Uiso 0.50 1 calc PR
C11M C 0.3468(2) 0.5396(3) 0.66210(19) 0.0755(11) Uani 1 1 d .
H11A H 0.3509 0.6102 0.6885 0.113 Uiso 0.50 1 calc PR
H11B H 0.3994 0.5250 0.6594 0.113 Uiso 0.50 1 calc PR
H11C H 0.3366 0.4811 0.6924 0.113 Uiso 0.50 1 calc PR
H11D H 0.3737 0.4673 0.6717 0.113 Uiso 0.50 1 calc PR
H11E H 0.3251 0.5525 0.7008 0.113 Uiso 0.50 1 calc PR
H11F H 0.3880 0.5964 0.6678 0.113 Uiso 0.50 1 calc PR
C12M C 0.2308(3) 0.6468(3) 0.5550(2) 0.0745(11) Uani 1 1 d .
H12A H 0.2535 0.7000 0.5986 0.112 Uiso 0.50 1 calc PR
H12B H 0.1712 0.6340 0.5399 0.112 Uiso 0.50 1 calc PR
H12C H 0.2366 0.6755 0.5092 0.112 Uiso 0.50 1 calc PR
H12D H 0.1874 0.6397 0.4998 0.112 Uiso 0.50 1 calc PR
H12E H 0.2697 0.7057 0.5586 0.112 Uiso 0.50 1 calc PR
H12F H 0.2043 0.6642 0.5893 0.112 Uiso 0.50 1 calc PR
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
O1 Mg1 O3 109.17(7) 4_565 .
O1 Mg1 O13 85.62(6) 4_565 2_655
O3 Mg1 O13 99.31(7) . 2_655
O1 Mg1 O2 151.74(7) 4_565 .
O3 Mg1 O2 99.05(6) . .
O13 Mg1 O2 88.54(6) 2_655 .
O1 Mg1 O5 92.45(6) 4_565 .
O3 Mg1 O5 156.43(6) . .
O13 Mg1 O5 91.38(7) 2_655 .
O2 Mg1 O5 60.04(6) . .
O1 Mg1 O8 94.66(6) 4_565 3_565
O3 Mg1 O8 83.46(6) . 3_565
O13 Mg1 O8 176.96(7) 2_655 3_565
O2 Mg1 O8 89.80(6) . 3_565
O5 Mg1 O8 85.59(7) . 3_565
O1 Mg1 C10 121.82(7) 4_565 .
O3 Mg1 C10 128.72(7) . .
O13 Mg1 C10 89.99(7) 2_655 .
O2 Mg1 C10 30.43(6) . .
O5 Mg1 C10 29.60(6) . .
O8 Mg1 C10 87.29(7) 3_565 .
O1 Mg1 Mg2 159.16(5) 4_565 .
O3 Mg1 Mg2 74.41(5) . .
O13 Mg1 Mg2 73.55(5) 2_655 .
O2 Mg1 Mg2 31.68(4) . .
O5 Mg1 Mg2 88.79(5) . .
O8 Mg1 Mg2 106.17(5) 3_565 .
C10 Mg1 Mg2 60.16(5) . .
O4 Mg2 O9 92.88(7) . 2_655
O4 Mg2 O2 91.89(6) . .
O9 Mg2 O2 87.11(6) 2_655 .
O4 Mg2 O1M 172.66(8) . .
O9 Mg2 O1M 89.08(8) 2_655 .
O2 Mg2 O1M 95.28(7) . .
O4 Mg2 O3M 88.75(7) . .
O9 Mg2 O3M 90.10(7) 2_655 .
O2 Mg2 O3M 177.16(7) . .
O1M Mg2 O3M 84.17(8) . .
O4 Mg2 O6 91.11(7) . 3_565
O9 Mg2 O6 175.82(7) 2_655 3_565
O2 Mg2 O6 94.01(6) . 3_565
O1M Mg2 O6 86.81(7) . 3_565
O3M Mg2 O6 88.74(7) . 3_565
O4 Mg2 Mg1 66.85(5) . .
O9 Mg2 Mg1 68.03(5) 2_655 .
O2 Mg2 Mg1 33.34(4) . .
O1M Mg2 Mg1 120.37(6) . .
O3M Mg2 Mg1 145.29(6) . .
O6 Mg2 Mg1 114.83(5) 3_565 .
O10 Mg3 O12 106.51(7) . 3_565
O10 Mg3 O2M 92.37(7) . .
O12 Mg3 O2M 94.37(7) 3_565 .
O10 Mg3 O11 149.93(7) . 2_545
O12 Mg3 O11 102.93(7) 3_565 2_545
O2M Mg3 O11 91.37(7) . 2_545
O10 Mg3 O4M 84.86(9) . .
O12 Mg3 O4M 86.32(8) 3_565 .
O2M Mg3 O4M 177.23(9) . .
O11 Mg3 O4M 91.09(9) 2_545 .
O10 Mg3 O8 90.62(7) . 2_545
O12 Mg3 O8 162.77(7) 3_565 2_545
O2M Mg3 O8 86.61(7) . 2_545
O11 Mg3 O8 59.84(6) 2_545 2_545
O4M Mg3 O8 93.53(8) . 2_545
O10 Mg3 C8 120.63(7) . 2_545
O12 Mg3 C8 132.63(7) 3_565 2_545
O2M Mg3 C8 88.45(7) . 2_545
O11 Mg3 C8 29.70(6) 2_545 2_545
O4M Mg3 C8 93.06(9) . 2_545
O8 Mg3 C8 30.15(6) 2_545 2_545
C14 O1 Mg1 134.55(14) . 4_566
C10 O2 Mg2 143.30(13) . .
C10 O2 Mg1 90.40(12) . .
Mg2 O2 Mg1 114.98(7) . .
C1 O3 Mg1 127.76(13) . .
C1 O4 Mg2 142.29(14) . .
C10 O5 Mg1 89.54(12) . .
C5 O6 Mg2 148.84(14) . 3_565
C8 O8 Mg1 142.37(14) . 3_565
C8 O8 Mg3 85.66(12) . 2
Mg1 O8 Mg3 117.58(7) 3_565 2
C17 O9 Mg2 138.43(15) . 2_645
C17 O13 Mg1 129.08(13) . 2_645
C14 O10 Mg3 129.30(14) . .
C8 O11 Mg3 93.95(13) . 2
C5 O12 Mg3 128.95(14) . 3_565
C3 C4 C6 119.34(19) . .
C3 C4 C5 122.23(18) . .
C6 C4 C5 118.40(18) . .
O4 C1 O3 125.69(18) . .
O4 C1 C2 115.70(18) . .
O3 C1 C2 118.58(18) . .
O11 C8 O8 120.53(19) . .
O11 C8 C7 119.33(18) . .
O8 C8 C7 120.13(18) . .
O11 C8 Mg3 56.36(11) . 2
O8 C8 Mg3 64.19(11) . 2
C7 C8 Mg3 175.25(15) . 2
O6 C5 O12 124.57(19) . .
O6 C5 C4 117.63(17) . .
O12 C5 C4 117.78(18) . .
O5 C10 O2 120.03(18) . .
O5 C10 C11 120.53(18) . .
O2 C10 C11 119.37(17) . .
O5 C10 Mg1 60.86(11) . .
O2 C10 Mg1 59.17(10) . .
C11 C10 Mg1 176.90(14) . .
C9 C2 C3 119.43(18) . .
C9 C2 C1 118.51(18) . .
C3 C2 C1 121.81(18) . .
C6 C7 C9 118.86(19) . .
C6 C7 C8 120.98(18) . .
C9 C7 C8 120.10(18) . .
O13 C17 O9 126.32(19) . .
O13 C17 C16 118.72(18) . .
O9 C17 C16 114.96(18) . .
C18 C11 C12 119.19(18) . .
C18 C11 C10 120.63(18) . .
C12 C11 C10 120.16(18) . .
C18 C16 C15 119.39(18) . .
C18 C16 C17 117.66(18) . .
C15 C16 C17 122.94(18) . .
C12 C13 C15 119.78(18) . .
C12 C13 C14 117.42(18) . .
C15 C13 C14 122.80(17) . .
O1 C14 O10 126.52(18) . .
O1 C14 C13 117.86(18) . .
O10 C14 C13 115.62(18) . .
C4 C3 C2 120.18(19) . .
C7 C6 C4 121.26(19) . .
C7 C9 C2 120.87(19) . .
C13 C12 C11 120.56(19) . .
C16 C15 C13 119.73(18) . .
C11 C18 C16 121.00(18) . .
C3M O1M Mg2 122.63(17) . .
C1M O2M Mg3 125.77(16) . .
C2M O3M Mg2 125.66(19) . .
C4M O4M Mg3 135.5(3) . .
C1M N1M C12M 120.9(2) . .
C1M N1M C11M 121.9(3) . .
C12M N1M C11M 117.2(3) . .
C3M N2M C9M 122.2(3) . .
C3M N2M C10M 120.4(2) . .
C9M N2M C10M 117.0(3) . .
C4M N3M C8M 122.2(4) . .
C4M N3M C7M 118.6(4) . .
C8M N3M C7M 119.1(4) . .
C2M N4M C5M 119.9(3) . .
C2M N4M C6M 121.1(4) . .
C5M N4M C6M 118.8(3) . .
O2M C1M N1M 124.5(2) . .
O3M C2M N4M 125.9(3) . .
O1M C3M N2M 124.3(2) . .
O4M C4M N3M 129.4(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O1 1.9976(15) 4_565
Mg1 O3 2.0325(16) .
Mg1 O13 2.0653(16) 2_655
Mg1 O2 2.1541(15) .
Mg1 O5 2.1911(17) .
Mg1 O8 2.2156(16) 3_565
Mg1 C10 2.509(2) .
Mg1 Mg2 3.5528(11) .
Mg2 O4 2.0045(18) .
Mg2 O9 2.0118(16) 2_655
Mg2 O2 2.0584(15) .
Mg2 O1M 2.0745(19) .
Mg2 O3M 2.0802(18) .
Mg2 O6 2.1088(16) 3_565
Mg3 O10 1.9899(17) .
Mg3 O12 2.0272(17) 3_565
Mg3 O2M 2.0819(18) .
Mg3 O11 2.0979(17) 2_545
Mg3 O4M 2.103(2) .
Mg3 O8 2.2696(16) 2_545
Mg3 C8 2.514(2) 2_545
O1 C14 1.241(2) .
O1 Mg1 1.9976(15) 4_566
O2 C10 1.271(2) .
O3 C1 1.256(2) .
O4 C1 1.246(2) .
O5 C10 1.239(2) .
O6 C5 1.242(2) .
O6 Mg2 2.1088(16) 3_565
O8 C8 1.266(3) .
O8 Mg1 2.2156(16) 3_565
O8 Mg3 2.2696(16) 2
O9 C17 1.249(2) .
O9 Mg2 2.0118(16) 2_645
O13 C17 1.246(2) .
O13 Mg1 2.0653(16) 2_645
O10 C14 1.252(2) .
O11 C8 1.248(3) .
O11 Mg3 2.0979(17) 2
O12 C5 1.257(2) .
O12 Mg3 2.0272(17) 3_565
C4 C3 1.380(3) .
C4 C6 1.389(3) .
C4 C5 1.506(3) .
C1 C2 1.502(3) .
C8 C7 1.499(3) .
C8 Mg3 2.514(2) 2
C10 C11 1.483(3) .
C2 C9 1.387(3) .
C2 C3 1.392(3) .
C7 C6 1.379(3) .
C7 C9 1.383(3) .
C17 C16 1.505(3) .
C11 C18 1.380(3) .
C11 C12 1.386(3) .
C16 C18 1.383(3) .
C16 C15 1.392(3) .
C13 C12 1.380(3) .
C13 C15 1.393(3) .
C13 C14 1.507(3) .
O1M C3M 1.223(3) .
O2M C1M 1.226(3) .
O3M C2M 1.210(3) .
O4M C4M 1.150(4) .
N1M C1M 1.319(3) .
N1M C12M 1.435(4) .
N1M C11M 1.444(4) .
N2M C3M 1.308(3) .
N2M C9M 1.449(4) .
N2M C10M 1.457(4) .
N3M C4M 1.323(4) .
N3M C8M 1.411(5) .
N3M C7M 1.417(5) .
N4M C2M 1.308(4) .
N4M C5M 1.437(6) .
N4M C6M 1.458(5) .
