#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/50/2235039.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2235039
loop_
_publ_author_name
'Łuczyńska-Szymczak, Katarzyna'
'Starosta, Wojciech'
'Leciejewicz, Janusz'
_publ_section_title
;
 Poly[bis(μ₆-benzene-1,3,5-tricarboxylato-κ⁷O¹,O^1'^:O^1'^:O³:O^3'^:O⁵:O^5'^)tetrakis(dimethylformamide-κO)trimagnesium(II)]
;
_journal_coeditor_code           HB6785
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m852
_journal_page_last               m853
_journal_paper_doi               10.1107/S1600536812023240
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Mg3 (C9 H3 O6)2 (C3 H7 N O)4]'
_chemical_formula_moiety         'C30 H34 Mg3 N4 O16'
_chemical_formula_sum            'C30 H34 Mg3 N4 O16'
_chemical_formula_weight         779.54
_chemical_name_systematic
;
Poly[[bis(μ₆-benzene-1,3,5-tricarboxylato-
κ⁷O¹,O^1'^:O^1'^:O³:O^3'^:
O⁵:O^5'^)tetrakis(dimethylformamide-
κO)trimagnesium(II)]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.65(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.566(4)
_cell_length_b                   11.961(2)
_cell_length_c                   18.514(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      6
_cell_volume                     3476.7(15)
_computing_cell_refinement       'KM-4 Software (Kuma, 1996)'
_computing_data_collection       'KM-4 Software (Kuma, 1996)'
_computing_data_reduction        'DATAPROC (Kuma, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.888
_diffrn_measured_fraction_theta_max 0.888
_diffrn_measurement_device_type  'Kuma KM-4 four-cricle'
_diffrn_measurement_method       'profile data from ω/2θ scans'
_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  0.0593
_diffrn_reflns_av_sigmaI/netI    0.1302
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            5218
_diffrn_reflns_theta_full        24.24
_diffrn_reflns_theta_max         24.24
_diffrn_reflns_theta_min         1.30
_diffrn_standards_decay_%        4.15
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.168
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.979
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
'(CrysAlis RED; Oxford Diffraction, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.135
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.065
_refine_diff_density_max         0.481
_refine_diff_density_min         -0.379
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     486
_refine_ls_number_reflns         4986
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.1562
_refine_ls_R_factor_gt           0.0405
_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)+(0.0748P)²+2.4811P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1441
_reflns_number_gt                2425
_reflns_number_total             4986
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hb6785.cif
_cod_data_source_block           I
_cod_original_cell_volume        3476.9(12)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2235039
_cod_database_fobs_code          2235039
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_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_symmetry_multiplicity
Mg Mg1 0.28724(9) 0.41852(12) 0.02746(8) 0.0115(3) Uani d . 1 1
Mg Mg2 0.28781(9) 0.55240(12) 0.19953(9) 0.0179(4) Uani d . 1 1
O O12 0.30491(18) 0.4054(2) 0.15088(17) 0.0165(7) Uani d . 1 1
O O14 0.32096(19) 0.1175(3) 0.44045(18) 0.0211(7) Uani d . 1 1
O O11 0.3730(2) 0.2903(3) 0.10858(18) 0.0254(8) Uani d . 1 1
O O15 0.61469(19) 0.0343(3) 0.43342(19) 0.0269(8) Uani d . 1 1
O O13 0.2857(2) 0.2948(3) 0.4019(2) 0.0262(8) Uani d . 1 1
O O16 0.6279(2) 0.1229(3) 0.3335(2) 0.0281(8) Uani d . 1 1
C C13 0.3768(3) 0.2027(4) 0.3594(3) 0.0164(10) Uani d . 1 1
C C12 0.3488(3) 0.2661(4) 0.2897(3) 0.0193(11) Uani d . 1 1
H H12 0.2997 0.3090 0.2735 0.023 Uiso calc R 1 1
C C11 0.3932(3) 0.2664(4) 0.2437(3) 0.0185(11) Uani d . 1 1
C C14 0.4531(3) 0.1429(4) 0.3860(3) 0.0214(11) Uani d . 1 1
H H14 0.4714 0.0984 0.4319 0.026 Uiso calc R 1 1
C C17 0.3569(3) 0.3244(4) 0.1638(3) 0.0177(10) Uani d . 1 1
C C18 0.3242(3) 0.2051(4) 0.4049(3) 0.0185(10) Uani d . 1 1
C C16 0.4697(3) 0.2101(4) 0.2722(3) 0.0179(10) Uani d . 1 1
H H16 0.5007 0.2125 0.2426 0.022 Uiso calc R 1 1
C C15 0.5018(3) 0.1497(4) 0.3440(3) 0.0183(11) Uani d . 1 1
C C19 0.5879(3) 0.0977(4) 0.3725(3) 0.0185(10) Uani d . 1 1
O O31 0.3879(2) 0.5254(3) 0.3146(2) 0.0348(9) Uani d . 1 1
O O41 0.2760(2) 0.7044(3) 0.2482(2) 0.0385(9) Uani d . 1 1
C C41 0.2128(4) 0.7361(5) 0.2531(4) 0.0461(16) Uani d . 1 1
H H41 0.1617 0.7014 0.2193 0.055 Uiso calc R 1 1
N N41 0.2095(4) 0.8147(4) 0.3013(4) 0.0668(17) Uani d . 1 1
C C42 0.1286(7) 0.8435(8) 0.3020(7) 0.115(4) Uani d . 1 1
H H42A 0.0822 0.8265 0.2503 0.173 Uiso calc R 1 1
H H42B 0.1280 0.9219 0.3130 0.173 Uiso calc R 1 1
H H42C 0.1227 0.8010 0.3432 0.173 Uiso calc R 1 1
O O21 0.18676(19) 0.2866(3) -0.00975(18) 0.0228(8) Uani d . 1 1
N N31 0.4322(3) 0.6032(5) 0.4372(3) 0.0497(14) Uani d . 1 1
C C31 0.3803(3) 0.5400(5) 0.3764(3) 0.0407(15) Uani d . 1 1
H H31 0.3355 0.5046 0.3809 0.049 Uiso calc R 1 1
C C32 0.4186(5) 0.6223(7) 0.5086(4) 0.077(2) Uani d . 1 1
H H32A 0.4714 0.6126 0.5564 0.115 Uiso calc R 1 1
H H32B 0.3774 0.5699 0.5090 0.115 Uiso calc R 1 1
H H32C 0.3981 0.6970 0.5072 0.115 Uiso calc R 1 1
C C33 0.5010(5) 0.6656(7) 0.4322(4) 0.081(3) Uani d . 1 1
H H33A 0.5517 0.6590 0.4824 0.121 Uiso calc R 1 1
H H33B 0.4852 0.7429 0.4217 0.121 Uiso calc R 1 1
H H33C 0.5113 0.6359 0.3893 0.121 Uiso calc R 1 1
O O22 0.0627(2) 0.2178(3) -0.09433(19) 0.0311(9) Uani d . 1 1
C C27 0.1073(3) 0.2737(4) -0.0321(3) 0.0223(11) Uani d . 1 1
C C26 0.1161(3) 0.3541(4) 0.0967(3) 0.0175(10) Uani d . 1 1
H H26 0.1746 0.3426 0.1204 0.021 Uiso calc R 1 1
C C21 0.0661(3) 0.3227(4) 0.0163(3) 0.0189(11) Uani d . 1 1
C C25 0.0790(3) 0.4025(4) 0.1413(3) 0.0156(10) Uani d . 1 1
Mg Mg3 0.16582(10) 0.17878(13) -0.11854(9) 0.0197(4) Uani d . 1 1
O O51 0.2005(2) 0.0431(3) -0.0391(2) 0.0326(9) Uani d . 1 1
O O61 0.1369(3) 0.3167(4) -0.1975(3) 0.0616(13) Uani d . 1 1
N N51 0.2772(3) -0.0425(4) 0.0807(3) 0.0405(12) Uani d . 1 1
N N61 0.0720(3) 0.4035(4) -0.3183(3) 0.0512(14) Uani d . 1 1
C C51 0.2573(4) 0.0438(4) 0.0312(3) 0.0335(13) Uani d . 1 1
H H51 0.2883 0.1094 0.0504 0.040 Uiso calc R 1 1
C C52 0.2318(5) -0.1473(5) 0.0551(4) 0.069(2) Uani d . 1 1
H H52A 0.1762 -0.1397 0.0526 0.103 Uiso calc R 1 1
H H52B 0.2627 -0.2049 0.0931 0.103 Uiso calc R 1 1
H H52C 0.2262 -0.1668 0.0027 0.103 Uiso calc R 1 1
C C61 0.0773(5) 0.3476(6) -0.2541(5) 0.070(2) Uani d . 1 1
H H61 0.0254 0.3307 -0.2546 0.084 Uiso calc R 1 1
C C22 -0.0204(3) 0.3412(4) -0.0185(3) 0.0197(11) Uani d . 1 1
H H22 -0.0540 0.3180 -0.0713 0.024 Uiso calc R 1 1
C C53 0.3467(4) -0.0391(6) 0.1617(4) 0.071(2) Uani d . 1 1
H H53A 0.3877 -0.0957 0.1671 0.107 Uiso calc R 1 1
H H53B 0.3250 -0.0525 0.2002 0.107 Uiso calc R 1 1
H H53C 0.3733 0.0331 0.1714 0.107 Uiso calc R 1 1
C C28 -0.1514(3) 0.4268(4) -0.0213(3) 0.0173(10) Uani d . 1 1
C C24 -0.0081(3) 0.4222(4) 0.1043(3) 0.0189(11) Uani d . 1 1
H H24 -0.0331 0.4551 0.1339 0.023 Uiso calc R 1 1
C C23 -0.0586(3) 0.3941(4) 0.0241(3) 0.0181(11) Uani d . 1 1
C C62 0.1435(6) 0.4292(8) -0.3309(6) 0.111(3) Uani d . 1 1
H H62A 0.1945 0.4062 -0.2847 0.167 Uiso calc R 1 1
H H62B 0.1455 0.5084 -0.3385 0.167 Uiso calc R 1 1
H H62C 0.1393 0.3907 -0.3780 0.167 Uiso calc R 1 1
C C63 -0.0109(5) 0.4319(8) -0.3775(6) 0.125(4) Uani d . 1 1
H H63A -0.0494 0.4311 -0.3537 0.187 Uiso calc R 1 1
H H63B -0.0294 0.3786 -0.4209 0.187 Uiso calc R 1 1
H H63C -0.0100 0.5052 -0.3982 0.187 Uiso calc R 1 1
O O23 -0.18677(18) 0.4056(3) -0.09475(18) 0.0226(8) Uani d . 1 1
O O24 -0.18513(19) 0.4760(3) 0.01737(18) 0.0213(8) Uani d . 1 1
O O26 0.20657(19) 0.4791(3) 0.24270(18) 0.0238(8) Uani d . 1 1
C C29 0.1363(3) 0.4358(4) 0.2277(3) 0.0200(11) Uani d . 1 1
O O25 0.1109(2) 0.4163(3) 0.28056(19) 0.0263(8) Uani d . 1 1
C C43 0.2881(6) 0.8664(8) 0.3590(5) 0.115(4) Uani d . 1 1
H H43A 0.3028 0.8380 0.4122 0.172 Uiso calc R 1 1
H H43B 0.2806 0.9459 0.3585 0.172 Uiso calc R 1 1
H H43C 0.3330 0.8494 0.3447 0.172 Uiso calc R 1 1
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O14 Mg1 O24 4_565 3_565 109.27(14)
O14 Mg1 O15 4_565 2_655 85.72(14)
O24 Mg1 O15 3_565 2_655 99.80(14)
O14 Mg1 O12 4_565 . 151.66(14)
O24 Mg1 O12 3_565 . 99.06(13)
O15 Mg1 O12 2_655 . 88.64(13)
O14 Mg1 O11 4_565 . 92.30(13)
O24 Mg1 O11 3_565 . 156.35(15)
O15 Mg1 O11 2_655 . 91.13(14)
O12 Mg1 O11 . . 60.03(12)
O14 Mg1 O21 4_565 . 94.47(13)
O24 Mg1 O21 3_565 . 83.25(13)
O15 Mg1 O21 2_655 . 176.71(15)
O12 Mg1 O21 . . 89.64(12)
O11 Mg1 O21 . . 85.58(13)
O14 Mg1 C17 4_565 . 121.63(15)
O24 Mg1 C17 3_565 . 128.79(15)
O15 Mg1 C17 2_655 . 89.68(15)
O12 Mg1 C17 . . 30.46(13)
O11 Mg1 C17 . . 29.57(13)
O21 Mg1 C17 . . 87.42(14)
O23 Mg2 O16 3_565 2_655 93.05(15)
O23 Mg2 O12 3_565 . 91.71(13)
O16 Mg2 O12 2_655 . 87.33(14)
O23 Mg2 O41 3_565 . 89.05(15)
O16 Mg2 O41 2_655 . 89.75(15)
O12 Mg2 O41 . . 177.03(16)
O23 Mg2 O31 3_565 . 172.81(16)
O16 Mg2 O31 2_655 . 88.69(15)
O12 Mg2 O31 . . 95.34(14)
O41 Mg2 O31 . . 83.98(15)
O23 Mg2 O26 3_565 . 90.85(13)
O16 Mg2 O26 2_655 . 175.89(14)
O12 Mg2 O26 . . 93.85(14)
O41 Mg2 O26 . . 89.01(15)
O31 Mg2 O26 . . 87.28(14)
C17 O12 Mg2 . . 142.9(3)
C17 O12 Mg1 . . 90.2(3)
Mg2 O12 Mg1 . . 114.79(14)
C18 O14 Mg1 . 4_566 134.8(3)
C17 O11 Mg1 . . 89.7(3)
C19 O15 Mg1 . 2_645 129.2(3)
C18 O13 Mg3 . 4_566 130.3(3)
C19 O16 Mg2 . 2_645 138.7(3)
C12 C13 C14 . . 119.5(4)
C12 C13 C18 . . 117.5(4)
C14 C13 C18 . . 123.0(4)
C13 C12 C11 . . 120.8(4)
C13 C12 H12 . . 119.6
C11 C12 H12 . . 119.6
C16 C11 C12 . . 118.8(4)
C16 C11 C17 . . 121.1(4)
C12 C11 C17 . . 120.1(4)
C15 C14 C13 . . 120.3(4)
C15 C14 H14 . . 119.9
C13 C14 H14 . . 119.9
O11 C17 O12 . . 120.1(4)
O11 C17 C11 . . 120.5(4)
O12 C17 C11 . . 119.2(4)
O11 C17 Mg1 . . 60.8(2)
O12 C17 Mg1 . . 59.3(2)
C11 C17 Mg1 . . 176.7(3)
O14 C18 O13 . . 125.9(4)
O14 C18 C13 . . 117.6(4)
O13 C18 C13 . . 116.5(4)
C11 C16 C15 . . 121.8(4)
C11 C16 H16 . . 119.1
C15 C16 H16 . . 119.1
C16 C15 C14 . . 118.5(4)
C16 C15 C19 . . 117.7(4)
C14 C15 C19 . . 123.7(4)
O16 C19 O15 . . 125.5(4)
O16 C19 C15 . . 115.9(4)
O15 C19 C15 . . 118.6(4)
C31 O31 Mg2 . . 122.5(4)
C41 O41 Mg2 . . 125.3(4)
O41 C41 N41 . . 126.4(6)
O41 C41 H41 . . 116.8
N41 C41 H41 . . 116.8
C41 N41 C43 . . 119.1(7)
C41 N41 C42 . . 120.8(7)
C43 N41 C42 . . 119.9(7)
N41 C42 H42A . . 109.5
N41 C42 H42B . . 109.5
H42A C42 H42B . . 109.5
N41 C42 H42C . . 109.5
H42A C42 H42C . . 109.5
H42B C42 H42C . . 109.5
C27 O21 Mg1 . . 141.7(3)
C27 O21 Mg3 . . 85.7(3)
Mg1 O21 Mg3 . . 117.68(15)
C31 N31 C33 . . 120.8(5)
C31 N31 C32 . . 122.0(5)
C33 N31 C32 . . 116.9(5)
O31 C31 N31 . . 123.8(5)
O31 C31 H31 . . 118.1
N31 C31 H31 . . 118.1
N31 C32 H32A . . 109.5
N31 C32 H32B . . 109.5
H32A C32 H32B . . 109.5
N31 C32 H32C . . 109.5
H32A C32 H32C . . 109.5
H32B C32 H32C . . 109.5
N31 C33 H33A . . 109.5
N31 C33 H33B . . 109.5
H33A C33 H33B . . 109.5
N31 C33 H33C . . 109.5
H33A C33 H33C . . 109.5
H33B C33 H33C . . 109.5
C27 O22 Mg3 . . 94.1(3)
O22 C27 O21 . . 120.2(4)
O22 C27 C21 . . 119.1(4)
O21 C27 C21 . . 120.7(4)
O22 C27 Mg3 . . 56.2(2)
O21 C27 Mg3 . . 64.1(2)
C21 C27 Mg3 . . 174.9(3)
C25 C26 C21 . . 120.6(4)
C25 C26 H26 . . 119.7
C21 C26 H26 . . 119.7
C22 C21 C26 . . 119.2(4)
C22 C21 C27 . . 120.7(4)
C26 C21 C27 . . 120.0(4)
C26 C25 C24 . . 119.0(4)
C26 C25 C29 . . 118.2(4)
C24 C25 C29 . . 122.8(4)
O13 Mg3 O25 4_565 4_565 106.92(15)
O13 Mg3 O51 4_565 . 92.30(15)
O25 Mg3 O51 4_565 . 94.69(15)
O13 Mg3 O22 4_565 . 149.56(15)
O25 Mg3 O22 4_565 . 102.80(14)
O51 Mg3 O22 . . 91.66(15)
O13 Mg3 O61 4_565 . 85.01(18)
O25 Mg3 O61 4_565 . 86.15(17)
O51 Mg3 O61 . . 177.30(18)
O22 Mg3 O61 . . 90.65(18)
O13 Mg3 O21 4_565 . 90.22(13)
O25 Mg3 O21 4_565 . 162.75(14)
O51 Mg3 O21 . . 86.36(14)
O22 Mg3 O21 . . 59.94(12)
O61 Mg3 O21 . . 93.61(16)
O13 Mg3 C27 4_565 . 120.26(16)
O25 Mg3 C27 4_565 . 132.54(16)
O51 Mg3 C27 . . 88.59(15)
O22 Mg3 C27 . . 29.74(13)
O61 Mg3 C27 . . 92.74(18)
O21 Mg3 C27 . . 30.21(13)
C51 O51 Mg3 . . 125.4(3)
C61 O61 Mg3 . . 135.6(5)
C51 N51 C52 . . 121.0(5)
C51 N51 C53 . . 122.3(5)
C52 N51 C53 . . 116.7(5)
C61 N61 C62 . . 123.1(7)
C61 N61 C63 . . 116.7(7)
C62 N61 C63 . . 120.1(7)
O51 C51 N51 . . 124.4(5)
O51 C51 H51 . . 117.8
N51 C51 H51 . . 117.8
N51 C52 H52A . . 109.5
N51 C52 H52B . . 109.5
H52A C52 H52B . . 109.5
N51 C52 H52C . . 109.5
H52A C52 H52C . . 109.5
H52B C52 H52C . . 109.5
O61 C61 N61 . . 129.8(8)
O61 C61 H61 . . 115.1
N61 C61 H61 . . 115.1
C21 C22 C23 . . 121.3(4)
C21 C22 H22 . . 119.4
C23 C22 H22 . . 119.4
N51 C53 H53A . . 109.5
N51 C53 H53B . . 109.5
H53A C53 H53B . . 109.5
N51 C53 H53C . . 109.5
H53A C53 H53C . . 109.5
H53B C53 H53C . . 109.5
O23 C28 O24 . . 125.8(4)
O23 C28 C23 . . 116.1(4)
O24 C28 C23 . . 118.0(4)
C23 C24 C25 . . 121.5(4)
C23 C24 H24 . . 119.3
C25 C24 H24 . . 119.3
C24 C23 C22 . . 118.4(4)
C24 C23 C28 . . 123.0(4)
C22 C23 C28 . . 118.4(4)
N61 C62 H62A . . 109.5
N61 C62 H62B . . 109.5
H62A C62 H62B . . 109.5
N61 C62 H62C . . 109.5
H62A C62 H62C . . 109.5
H62B C62 H62C . . 109.5
N61 C63 H63A . . 109.5
N61 C63 H63B . . 109.5
H63A C63 H63B . . 109.5
N61 C63 H63C . . 109.5
H63A C63 H63C . . 109.5
H63B C63 H63C . . 109.5
C28 O23 Mg2 . 3_565 142.6(3)
C28 O24 Mg1 . 3_565 127.5(3)
C29 O26 Mg2 . . 148.8(3)
O26 C29 O25 . . 124.1(4)
O26 C29 C25 . . 117.9(4)
O25 C29 C25 . . 118.0(4)
C29 O25 Mg3 . 4_566 129.0(3)
N41 C43 H43A . . 109.5
N41 C43 H43B . . 109.5
H43A C43 H43B . . 109.5
N41 C43 H43C . . 109.5
H43A C43 H43C . . 109.5
H43B C43 H43C . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mg1 O14 4_565 1.997(3) y
Mg1 O24 3_565 2.041(3) y
Mg1 O15 2_655 2.072(3) y
Mg1 O12 . 2.169(3) y
Mg1 O11 . 2.202(3) y
Mg1 O21 . 2.233(3) y
Mg1 C17 . 2.523(5) ?
Mg2 O23 3_565 2.019(3) y
Mg2 O16 2_655 2.023(4) y
Mg2 O12 . 2.058(3) y
Mg2 O41 . 2.081(4) y
Mg2 O31 . 2.091(4) y
Mg2 O26 . 2.113(4) y
O12 C17 . 1.279(5) ?
O14 C18 . 1.252(5) ?
O14 Mg1 4_566 1.997(3) ?
O11 C17 . 1.245(5) ?
O15 C19 . 1.262(5) ?
O15 Mg1 2_645 2.072(3) ?
O13 C18 . 1.256(5) ?
O13 Mg3 4_566 1.990(3) ?
O16 C19 . 1.249(5) ?
O16 Mg2 2_645 2.023(4) ?
C13 C12 . 1.383(6) ?
C13 C14 . 1.399(6) ?
C13 C18 . 1.504(6) ?
C12 C11 . 1.389(6) ?
C12 H12 . 0.9300 ?
C11 C16 . 1.380(6) ?
C11 C17 . 1.493(6) ?
C14 C15 . 1.393(6) ?
C14 H14 . 0.9300 ?
C16 C15 . 1.390(6) ?
C16 H16 . 0.9300 ?
C15 C19 . 1.496(6) ?
O31 C31 . 1.223(6) ?
O41 C41 . 1.213(7) ?
C41 N41 . 1.316(7) ?
C41 H41 . 0.9300 ?
N41 C43 . 1.452(10) ?
N41 C42 . 1.468(9) ?
C42 H42A . 0.9600 ?
C42 H42B . 0.9600 ?
C42 H42C . 0.9600 ?
O21 C27 . 1.275(5) ?
Mg3 O21 . 2.279(3) y
N31 C31 . 1.322(7) ?
N31 C33 . 1.458(7) ?
N31 C32 . 1.461(8) ?
C31 H31 . 0.9300 ?
C32 H32A . 0.9600 ?
C32 H32B . 0.9600 ?
C32 H32C . 0.9600 ?
C33 H33A . 0.9600 ?
C33 H33B . 0.9600 ?
C33 H33C . 0.9600 ?
O22 C27 . 1.256(5) ?
Mg3 O22 . 2.104(4) y
C27 C21 . 1.500(6) ?
C27 Mg3 . 2.526(5) ?
C26 C25 . 1.387(6) ?
C26 C21 . 1.398(6) ?
C26 H26 . 0.9300 ?
C21 C22 . 1.376(6) ?
C25 C24 . 1.388(6) ?
C25 C29 . 1.512(6) ?
Mg3 O13 4_565 1.990(3) y
Mg3 O25 4_565 2.024(3) y
Mg3 O51 . 2.089(4) y
Mg3 O61 . 2.110(5) y
O51 C51 . 1.234(6) ?
O61 C61 . 1.160(8) ?
N51 C51 . 1.320(6) ?
N51 C52 . 1.446(7) ?
N51 C53 . 1.448(7) ?
N61 C61 . 1.330(9) ?
N61 C62 . 1.411(9) ?
N61 C63 . 1.417(9) ?
C51 H51 . 0.9300 ?
C52 H52A . 0.9600 ?
C52 H52B . 0.9600 ?
C52 H52C . 0.9600 ?
C61 H61 . 0.9300 ?
C22 C23 . 1.395(6) ?
C22 H22 . 0.9300 ?
C53 H53A . 0.9600 ?
C53 H53B . 0.9600 ?
C53 H53C . 0.9600 ?
C28 O23 . 1.242(5) ?
C28 O24 . 1.260(5) ?
C28 C23 . 1.513(6) ?
C24 C23 . 1.386(6) ?
C24 H24 . 0.9300 ?
C62 H62A . 0.9600 ?
C62 H62B . 0.9600 ?
C62 H62C . 0.9600 ?
C63 H63A . 0.9600 ?
C63 H63B . 0.9600 ?
C63 H63C . 0.9600 ?
O23 Mg2 3_565 2.019(3) ?
O24 Mg1 3_565 2.041(3) ?
O26 C29 . 1.249(5) ?
C29 O25 . 1.267(5) ?
O25 Mg3 4_566 2.024(3) ?
C43 H43A . 0.9600 ?
C43 H43B . 0.9600 ?
C43 H43C . 0.9600 ?
