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#$Date: 2023-05-05 13:42:26 +0300 (Fri, 05 May 2023) $
#$Revision: 283519 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/90/1569034.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_1569034
loop_
_publ_author_name
'Cammiade, Aimée E. L.'
'Straub, Laura'
'van Gerven, David'
'Wickleder, Mathias S.'
'Ruschewitz, Uwe'
_publ_section_title
;
 Synthesis, Structure, and Spectroscopic Properties of Luminescent
 Coordination Polymers Based on the 2,5-Dimethoxyterephthalate Linker
;
_journal_issue                   2
_journal_name_full               Chemistry
_journal_page_first              965
_journal_page_last               977
_journal_paper_doi               10.3390/chemistry5020065
_journal_volume                  5
_journal_year                    2023
_chemical_formula_sum            'C26 H30 Mg2 N2 O14'
_chemical_formula_weight         643.14
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
FinalCif V86 by Daniel Kratzert, Freiburg 2021,
https://github.com/dkratzert/FinalCif
;
_cell_angle_alpha                98.274(7)
_cell_angle_beta                 93.305(10)
_cell_angle_gamma                107.308(9)
_cell_formula_units_Z            2
_cell_length_a                   8.833(3)
_cell_length_b                   9.691(3)
_cell_length_c                   18.674(6)
_cell_measurement_reflns_used    5023
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.3035
_cell_measurement_theta_min      2.2185
_cell_volume                     1501.7(8)
_computing_cell_refinement       'SAINT V8.40B'
_computing_data_reduction        'SAINT V8.40B'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018/2'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 CPAD
_diffrn_detector_area_resol_mean 7.41
_diffrn_detector_type            'Bruker PHOTON III'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'KAPPA diffractometer'
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0992
_diffrn_reflns_av_unetI/netI     0.0954
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            5584
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.392
_diffrn_reflns_theta_min         2.217
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'
_exptl_absorpt_coefficient_mu    0.152
_exptl_absorpt_correction_T_max  0.742875
_exptl_absorpt_correction_T_min  0.667278
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
TWINABS - Bruker AXS scaling for twinned crystals - Version 2012/1: Krause, L.,
Herbst-Irmer, R., Sheldrick G.M. & Stalke D., J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.422
_exptl_crystal_description       block
_exptl_crystal_F_000             672
_exptl_crystal_size_max          0.110
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.070
_exptl_transmission_factor_max   0.742875
_exptl_transmission_factor_min   0.667278
_refine_diff_density_max         1.357
_refine_diff_density_min         -0.795
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       0.0093(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     407
_refine_ls_number_reflns         5584
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1208
_refine_ls_R_factor_gt           0.0744
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0461P)²+3.5654P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1448
_refine_ls_wR_factor_ref         0.1659
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3996
_reflns_number_total             5584
_reflns_threshold_expression     'I > 2σ(I)'
_twin_special_details
'The data was integrated as a 2-component twin.'
_twin_individual_id              2
_twin_individual_twin_matrix_11  0.02605
_twin_individual_twin_matrix_12  0.02669
_twin_individual_twin_matrix_13  1.00999
_twin_individual_twin_matrix_21  0.99838
_twin_individual_twin_matrix_22  0.01574
_twin_individual_twin_matrix_23  -0.01957
_twin_individual_twin_matrix_31  -0.10494
_twin_individual_twin_matrix_32  0.98582
_twin_individual_twin_matrix_33  -0.14184
_cod_data_source_file            Cammiade_AC82_Mg-DMT.cif
_cod_data_source_block           mo_cammiade_ac82_0m_5
_cod_original_cell_volume        1501.6(8)
_cod_database_code               1569034
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.983
_shelx_estimated_absorpt_t_max   0.989
_olex2_diffrn_ambient_temperature_device 'Oxford Cryostream 800'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 1.28711(18) 0.84237(15) 0.76918(7) 0.0123(3) Uani 1 1 d . . . . .
Mg2 Mg 0.92300(19) 0.92400(16) 0.73244(7) 0.0126(3) Uani 1 1 d . . . . .
O11 O 1.0725(4) 0.8789(3) 0.81136(15) 0.0141(7) Uani 1 1 d . . . . .
O2 O 1.7320(4) 0.7788(3) 0.76563(16) 0.0142(7) Uani 1 1 d . . . . .
O10 O 1.2937(4) 0.9218(3) 0.88147(16) 0.0190(7) Uani 1 1 d . . . . .
O1 O 1.5079(4) 0.8396(3) 0.76677(16) 0.0161(7) Uani 1 1 d . . . . .
O7 O 1.1808(4) 0.7121(3) 0.67639(16) 0.0181(7) Uani 1 1 d . . . . .
O4 O 1.3446(4) 0.0415(3) 0.74011(17) 0.0196(7) Uani 1 1 d . . . . .
O3 O 1.1154(4) 0.0756(3) 0.70326(16) 0.0178(7) Uani 1 1 d . . . . .
O5 O 1.2646(4) 0.6227(3) 0.80570(16) 0.0159(7) Uani 1 1 d . . . . .
O13 O 0.9013(4) 1.0999(3) 0.80496(17) 0.0205(7) Uani 1 1 d . . . . .
O8 O 0.9484(4) 0.7534(3) 0.65768(16) 0.0163(7) Uani 1 1 d . . . . .
O14 O 0.7620(4) 0.9522(3) 0.65234(16) 0.0192(7) Uani 1 1 d . . . . .
O6 O 1.5759(4) 0.2441(3) 0.67862(19) 0.0232(8) Uani 1 1 d . . . . .
O9 O 0.9535(4) 0.7717(3) 0.50636(16) 0.0223(8) Uani 1 1 d . . . . .
O12 O 0.6802(4) 0.8540(4) 1.00435(17) 0.0257(8) Uani 1 1 d . . . . .
N2 N 0.5516(5) 0.8277(4) 0.5674(2) 0.0241(9) Uani 1 1 d . . . . .
N1 N 0.7570(5) 1.2173(4) 0.8733(2) 0.0211(9) Uani 1 1 d . . . . .
C16 C 0.9143(6) 0.9026(5) 0.9391(2) 0.0181(10) Uani 1 1 d . . . . .
H16 H 0.854963 0.837360 0.897116 0.022 Uiso 1 1 calc R U . . .
C17 C 0.8375(6) 0.9275(5) 1.0006(2) 0.0166(10) Uani 1 1 d . . . . .
C15 C 1.0769(6) 0.9719(5) 0.9383(2) 0.0160(10) Uani 1 1 d . . . . .
C19 C 0.5810(8) 0.7898(11) 0.9393(3) 0.082(3) Uani 1 1 d . . . . .
H19A H 0.469899 0.755559 0.949903 0.124 Uiso 1 1 calc R U . . .
H19B H 0.611617 0.706477 0.915661 0.124 Uiso 1 1 calc R U . . .
H19C H 0.592279 0.862387 0.906834 0.124 Uiso 1 1 calc R U . . .
C18 C 1.1534(5) 0.9256(5) 0.8740(2) 0.0130(9) Uani 1 1 d . . . . .
C7 C 1.5840(6) 0.7476(5) 0.7624(2) 0.0133(9) Uani 1 1 d . . . . .
C1 C 1.4920(5) 0.5866(4) 0.7513(2) 0.0131(9) Uani 1 1 d . . . . .
C2 C 1.3380(5) 0.5274(5) 0.7707(2) 0.0119(9) Uani 1 1 d . . . . .
C3 C 1.2665(6) 0.3761(5) 0.7577(2) 0.0140(9) Uani 1 1 d . . . . .
H3 H 1.161207 0.336589 0.769972 0.017 Uiso 1 1 calc R U . . .
C4 C 1.3455(6) 0.2814(5) 0.7272(2) 0.0154(9) Uani 1 1 d . . . . .
C5 C 1.4997(6) 0.3404(5) 0.7091(2) 0.0174(10) Uani 1 1 d . . . . .
C6 C 1.5713(6) 0.4912(5) 0.7205(2) 0.0168(10) Uani 1 1 d . . . . .
H6 H 1.675823 0.530282 0.707255 0.020 Uiso 1 1 calc R U . . .
C14 C 1.0529(6) 0.6971(5) 0.6389(2) 0.0142(10) Uani 1 1 d . . . . .
C11 C 1.0241(5) 0.5970(5) 0.5661(2) 0.0140(9) Uani 1 1 d . . . . .
C13 C 1.0546(6) 0.4639(5) 0.5638(2) 0.0145(9) Uani 1 1 d . . . . .
H13 H 1.093827 0.439560 0.607149 0.017 Uiso 1 1 calc R U . . .
C12 C 0.9717(5) 0.6347(5) 0.5015(2) 0.0143(9) Uani 1 1 d . . . . .
C8 C 1.2618(6) 0.1184(4) 0.7218(2) 0.0131(9) Uani 1 1 d . . . . .
C9 C 1.1254(7) 0.5577(6) 0.8392(3) 0.0386(15) Uani 1 1 d . . . . .
H9A H 1.147751 0.490368 0.869751 0.058 Uiso 1 1 calc R U . . .
H9B H 1.037712 0.503458 0.801525 0.058 Uiso 1 1 calc R U . . .
H9C H 1.095264 0.634760 0.869412 0.058 Uiso 1 1 calc R U . . .
C20 C 0.7758(6) 1.1318(5) 0.8145(2) 0.0183(10) Uani 1 1 d . . . . .
H20 H 0.688917 1.092511 0.777427 0.022 Uiso 1 1 calc R U . . .
C22 C 0.8802(7) 1.2748(5) 0.9344(3) 0.0259(12) Uani 1 1 d . . . . .
H22A H 0.907147 1.381842 0.945045 0.039 Uiso 1 1 calc R U . . .
H22B H 0.975420 1.248105 0.922177 0.039 Uiso 1 1 calc R U . . .
H22C H 0.841239 1.233288 0.977161 0.039 Uiso 1 1 calc R U . . .
C23 C 0.6919(7) 0.8480(6) 0.6022(3) 0.0285(12) Uani 1 1 d . . . . .
H23 H 0.744683 0.777617 0.588264 0.034 Uiso 1 1 calc R U . . .
C25 C 0.4542(7) 0.9205(6) 0.5866(3) 0.0333(13) Uani 1 1 d . . . . .
H25A H 0.346367 0.859528 0.592085 0.050 Uiso 1 1 calc R U . . .
H25B H 0.449145 0.978485 0.548161 0.050 Uiso 1 1 calc R U . . .
H25C H 0.500881 0.986399 0.632579 0.050 Uiso 1 1 calc R U . . .
C10 C 1.7393(6) 0.3037(5) 0.6680(3) 0.0284(12) Uani 1 1 d . . . . .
H10A H 1.781862 0.223881 0.650535 0.043 Uiso 1 1 calc R U . . .
H10B H 1.799690 0.359054 0.714187 0.043 Uiso 1 1 calc R U . . .
H10C H 1.748715 0.369104 0.631930 0.043 Uiso 1 1 calc R U . . .
C26 C 0.9078(7) 0.8147(5) 0.4403(2) 0.0270(12) Uani 1 1 d . . . . .
H26A H 0.892490 0.911296 0.451341 0.041 Uiso 1 1 calc R U . . .
H26B H 0.807946 0.742725 0.416545 0.041 Uiso 1 1 calc R U . . .
H26C H 0.991633 0.819435 0.407690 0.041 Uiso 1 1 calc R U . . .
C21 C 0.6065(7) 1.2492(6) 0.8809(3) 0.0370(14) Uani 1 1 d . . . . .
H21A H 0.627013 1.355640 0.890158 0.055 Uiso 1 1 calc R U . . .
H21B H 0.556955 1.206872 0.921612 0.055 Uiso 1 1 calc R U . . .
H21C H 0.534723 1.206527 0.835919 0.055 Uiso 1 1 calc R U . . .
C24 C 0.4817(8) 0.7024(7) 0.5088(3) 0.0490(18) Uani 1 1 d . . . . .
H24A H 0.377863 0.643924 0.520540 0.073 Uiso 1 1 calc R U . . .
H24B H 0.552741 0.641560 0.503658 0.073 Uiso 1 1 calc R U . . .
H24C H 0.467853 0.737801 0.463052 0.073 Uiso 1 1 calc R U . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
O1 Mg1 O7 102.10(14) . . ?
O1 Mg1 O4 91.16(14) . 1_565 ?
O7 Mg1 O4 102.14(14) . 1_565 ?
O1 Mg1 O10 99.28(14) . . ?
O7 Mg1 O10 152.30(16) . . ?
O4 Mg1 O10 94.79(14) 1_565 . ?
O1 Mg1 O11 159.99(14) . . ?
O7 Mg1 O11 97.35(13) . . ?
O4 Mg1 O11 89.29(13) 1_565 . ?
O10 Mg1 O11 60.76(12) . . ?
O1 Mg1 O5 79.92(12) . . ?
O7 Mg1 O5 81.99(13) . . ?
O4 Mg1 O5 170.82(15) 1_565 . ?
O10 Mg1 O5 84.65(12) . . ?
O11 Mg1 O5 98.36(12) . . ?
O1 Mg1 C18 129.19(15) . . ?
O7 Mg1 C18 126.72(16) . . ?
O4 Mg1 C18 91.43(14) 1_565 . ?
O10 Mg1 C18 29.98(13) . . ?
O11 Mg1 C18 30.81(13) . . ?
O5 Mg1 C18 92.58(13) . . ?
O1 Mg1 Mg2 161.68(11) . . ?
O7 Mg1 Mg2 74.23(10) . . ?
O4 Mg1 Mg2 72.50(10) 1_565 . ?
O10 Mg1 Mg2 90.50(10) . . ?
O11 Mg1 Mg2 32.61(8) . . ?
O5 Mg1 Mg2 116.64(10) . . ?
C18 Mg1 Mg2 61.24(11) . . ?
O2 Mg2 O3 177.55(14) 1_455 1_565 ?
O2 Mg2 O8 89.09(13) 1_455 . ?
O3 Mg2 O8 93.22(14) 1_565 . ?
O2 Mg2 O13 92.68(14) 1_455 . ?
O3 Mg2 O13 85.02(14) 1_565 . ?
O8 Mg2 O13 178.02(16) . . ?
O2 Mg2 O11 89.09(13) 1_455 . ?
O3 Mg2 O11 90.07(14) 1_565 . ?
O8 Mg2 O11 90.13(12) . . ?
O13 Mg2 O11 90.78(13) . . ?
O2 Mg2 O14 87.24(14) 1_455 . ?
O3 Mg2 O14 93.69(14) 1_565 . ?
O8 Mg2 O14 87.36(13) . . ?
O13 Mg2 O14 91.84(13) . . ?
O11 Mg2 O14 175.58(15) . . ?
O2 Mg2 Mg1 112.29(10) 1_455 . ?
O3 Mg2 Mg1 67.99(10) 1_565 . ?
O8 Mg2 Mg1 66.60(10) . . ?
O13 Mg2 Mg1 113.44(11) . . ?
O11 Mg2 Mg1 34.34(9) . . ?
O14 Mg2 Mg1 146.20(10) . . ?
C18 O11 Mg2 145.3(3) . . ?
C18 O11 Mg1 87.7(3) . . ?
Mg2 O11 Mg1 113.05(14) . . ?
C7 O2 Mg2 140.0(3) . 1_655 ?
C18 O10 Mg1 92.2(3) . . ?
C7 O1 Mg1 138.9(3) . . ?
C14 O7 Mg1 132.4(3) . . ?
C8 O4 Mg1 132.4(3) . 1_545 ?
C8 O3 Mg2 135.2(3) . 1_545 ?
C2 O5 C9 116.5(3) . . ?
C2 O5 Mg1 120.3(3) . . ?
C9 O5 Mg1 117.4(3) . . ?
C20 O13 Mg2 126.4(3) . . ?
C14 O8 Mg2 139.6(3) . . ?
C23 O14 Mg2 119.9(3) . . ?
C5 O6 C10 117.4(4) . . ?
C12 O9 C26 117.4(3) . . ?
C17 O12 C19 118.6(4) . . ?
C23 N2 C25 122.7(4) . . ?
C23 N2 C24 120.9(4) . . ?
C25 N2 C24 116.3(4) . . ?
C20 N1 C22 121.7(4) . . ?
C20 N1 C21 120.9(4) . . ?
C22 N1 C21 117.3(4) . . ?
C17 C16 C15 121.1(4) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
O12 C17 C16 122.2(4) . . ?
O12 C17 C15 118.1(4) . 2_777 ?
C16 C17 C15 119.7(4) . 2_777 ?
C16 C15 C17 119.2(4) . 2_777 ?
C16 C15 C18 117.5(4) . . ?
C17 C15 C18 123.1(4) 2_777 . ?
O12 C19 H19A 109.5 . . ?
O12 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O12 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O10 C18 O11 119.2(4) . . ?
O10 C18 C15 120.4(4) . . ?
O11 C18 C15 120.2(4) . . ?
O10 C18 Mg1 57.8(2) . . ?
O11 C18 Mg1 61.4(2) . . ?
C15 C18 Mg1 177.7(3) . . ?
O2 C7 O1 125.1(4) . . ?
O2 C7 C1 116.1(4) . . ?
O1 C7 C1 118.8(4) . . ?
C6 C1 C2 118.8(4) . . ?
C6 C1 C7 115.8(4) . . ?
C2 C1 C7 125.4(4) . . ?
O5 C2 C3 122.1(4) . . ?
O5 C2 C1 118.2(4) . . ?
C3 C2 C1 119.6(4) . . ?
C4 C3 C2 121.6(4) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 118.8(4) . . ?
C3 C4 C8 116.9(4) . . ?
C5 C4 C8 124.1(4) . . ?
O6 C5 C6 122.0(4) . . ?
O6 C5 C4 117.8(4) . . ?
C6 C5 C4 120.2(4) . . ?
C5 C6 C1 121.0(4) . . ?
C5 C6 H6 119.5 . . ?
C1 C6 H6 119.5 . . ?
O8 C14 O7 125.6(4) . . ?
O8 C14 C11 118.8(4) . . ?
O7 C14 C11 115.6(4) . . ?
C13 C11 C12 119.3(4) . . ?
C13 C11 C14 117.9(4) . . ?
C12 C11 C14 122.7(4) . . ?
C11 C13 C12 120.8(4) . 2_766 ?
C11 C13 H13 119.6 . . ?
C12 C13 H13 119.6 2_766 . ?
O9 C12 C13 123.5(4) . 2_766 ?
O9 C12 C11 116.7(4) . . ?
C13 C12 C11 119.8(4) 2_766 . ?
O3 C8 O4 126.4(4) . . ?
O3 C8 C4 116.4(4) . . ?
O4 C8 C4 117.1(4) . . ?
O5 C9 H9A 109.5 . . ?
O5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
O5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O13 C20 N1 123.9(4) . . ?
O13 C20 H20 118.1 . . ?
N1 C20 H20 118.1 . . ?
N1 C22 H22A 109.5 . . ?
N1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
N1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O14 C23 N2 125.5(5) . . ?
O14 C23 H23 117.2 . . ?
N2 C23 H23 117.2 . . ?
N2 C25 H25A 109.5 . . ?
N2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O6 C10 H10A 109.5 . . ?
O6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
O6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
O9 C26 H26A 109.5 . . ?
O9 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
O9 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N1 C21 H21A 109.5 . . ?
N1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
N1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N2 C24 H24A 109.5 . . ?
N2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
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 O1 1.961(3) . ?
Mg1 O7 1.989(3) . ?
Mg1 O4 2.007(3) 1_565 ?
Mg1 O10 2.118(3) . ?
Mg1 O11 2.198(3) . ?
Mg1 O5 2.284(3) . ?
Mg1 C18 2.501(4) . ?
Mg1 Mg2 3.585(2) . ?
Mg2 O2 2.042(4) 1_455 ?
Mg2 O3 2.048(4) 1_565 ?
Mg2 O8 2.080(3) . ?
Mg2 O13 2.082(3) . ?
Mg2 O11 2.100(3) . ?
Mg2 O14 2.107(3) . ?
O11 C18 1.282(5) . ?
O2 C7 1.247(5) . ?
O10 C18 1.251(5) . ?
O1 C7 1.264(5) . ?
O7 C14 1.253(5) . ?
O4 C8 1.256(5) . ?
O3 C8 1.245(5) . ?
O5 C2 1.390(5) . ?
O5 C9 1.429(6) . ?
O13 C20 1.251(6) . ?
O8 C14 1.247(5) . ?
O14 C23 1.253(6) . ?
O6 C5 1.383(5) . ?
O6 C10 1.423(6) . ?
O9 C12 1.375(5) . ?
O9 C26 1.432(5) . ?
O12 C17 1.371(6) . ?
O12 C19 1.402(7) . ?
N2 C23 1.312(7) . ?
N2 C25 1.443(6) . ?
N2 C24 1.464(7) . ?
N1 C20 1.326(6) . ?
N1 C22 1.453(6) . ?
N1 C21 1.462(6) . ?
C16 C17 1.394(6) . ?
C16 C15 1.395(7) . ?
C16 H16 0.9500 . ?
C17 C15 1.402(6) 2_777 ?
C15 C18 1.490(6) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C7 C1 1.506(6) . ?
C1 C6 1.398(6) . ?
C1 C2 1.400(6) . ?
C2 C3 1.392(6) . ?
C3 C4 1.389(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(7) . ?
C4 C8 1.518(6) . ?
C5 C6 1.388(6) . ?
C6 H6 0.9500 . ?
C14 C11 1.512(6) . ?
C11 C13 1.390(6) . ?
C11 C12 1.402(6) . ?
C13 C12 1.398(6) 2_766 ?
C13 H13 0.9500 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C20 H20 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 0.9500 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C19 O12 C17 C16 -21.1(8) . . . . ?
C19 O12 C17 C15 160.5(6) . . . 2_777 ?
C15 C16 C17 O12 -175.9(4) . . . . ?
C15 C16 C17 C15 2.5(8) . . . 2_777 ?
C17 C16 C15 C17 -2.5(7) . . . 2_777 ?
C17 C16 C15 C18 172.7(4) . . . . ?
Mg1 O10 C18 O11 3.3(4) . . . . ?
Mg1 O10 C18 C15 178.3(4) . . . . ?
Mg2 O11 C18 O10 -132.4(4) . . . . ?
Mg1 O11 C18 O10 -3.2(4) . . . . ?
Mg2 O11 C18 C15 52.6(7) . . . . ?
Mg1 O11 C18 C15 -178.2(4) . . . . ?
Mg2 O11 C18 Mg1 -129.2(5) . . . . ?
C16 C15 C18 O10 -144.7(4) . . . . ?
C17 C15 C18 O10 30.3(7) 2_777 . . . ?
C16 C15 C18 O11 30.2(6) . . . . ?
C17 C15 C18 O11 -154.8(4) 2_777 . . . ?
Mg2 O2 C7 O1 -38.0(7) 1_655 . . . ?
Mg2 O2 C7 C1 141.3(3) 1_655 . . . ?
Mg1 O1 C7 O2 -176.3(3) . . . . ?
Mg1 O1 C7 C1 4.5(6) . . . . ?
O2 C7 C1 C6 -22.1(6) . . . . ?
O1 C7 C1 C6 157.1(4) . . . . ?
O2 C7 C1 C2 156.5(4) . . . . ?
O1 C7 C1 C2 -24.3(6) . . . . ?
C9 O5 C2 C3 10.7(6) . . . . ?
Mg1 O5 C2 C3 -142.1(3) . . . . ?
C9 O5 C2 C1 -166.1(4) . . . . ?
Mg1 O5 C2 C1 41.1(5) . . . . ?
C6 C1 C2 O5 175.7(4) . . . . ?
C7 C1 C2 O5 -2.8(6) . . . . ?
C6 C1 C2 C3 -1.2(6) . . . . ?
C7 C1 C2 C3 -179.8(4) . . . . ?
O5 C2 C3 C4 -175.5(4) . . . . ?
C1 C2 C3 C4 1.3(6) . . . . ?
C2 C3 C4 C5 -0.2(7) . . . . ?
C2 C3 C4 C8 174.7(4) . . . . ?
C10 O6 C5 C6 8.1(6) . . . . ?
C10 O6 C5 C4 -173.0(4) . . . . ?
C3 C4 C5 O6 -179.8(4) . . . . ?
C8 C4 C5 O6 5.7(7) . . . . ?
C3 C4 C5 C6 -0.9(7) . . . . ?
C8 C4 C5 C6 -175.5(4) . . . . ?
O6 C5 C6 C1 179.9(4) . . . . ?
C4 C5 C6 C1 1.1(7) . . . . ?
C2 C1 C6 C5 0.0(6) . . . . ?
C7 C1 C6 C5 178.7(4) . . . . ?
Mg2 O8 C14 O7 19.4(8) . . . . ?
Mg2 O8 C14 C11 -163.1(3) . . . . ?
Mg1 O7 C14 O8 -9.6(7) . . . . ?
Mg1 O7 C14 C11 172.9(3) . . . . ?
O8 C14 C11 C13 -132.9(5) . . . . ?
O7 C14 C11 C13 44.8(6) . . . . ?
O8 C14 C11 C12 48.5(6) . . . . ?
O7 C14 C11 C12 -133.8(5) . . . . ?
C12 C11 C13 C12 -2.3(8) . . . 2_766 ?
C14 C11 C13 C12 179.1(4) . . . 2_766 ?
C26 O9 C12 C13 -1.1(7) . . . 2_766 ?
C26 O9 C12 C11 177.0(4) . . . . ?
C13 C11 C12 O9 -175.9(4) . . . . ?
C14 C11 C12 O9 2.7(7) . . . . ?
C13 C11 C12 C13 2.3(8) . . . 2_766 ?
C14 C11 C12 C13 -179.2(4) . . . 2_766 ?
Mg2 O3 C8 O4 34.3(7) 1_545 . . . ?
Mg2 O3 C8 C4 -141.5(3) 1_545 . . . ?
Mg1 O4 C8 O3 -15.3(7) 1_545 . . . ?
Mg1 O4 C8 C4 160.5(3) 1_545 . . . ?
C3 C4 C8 O3 40.7(6) . . . . ?
C5 C4 C8 O3 -144.7(4) . . . . ?
C3 C4 C8 O4 -135.6(4) . . . . ?
C5 C4 C8 O4 39.1(6) . . . . ?
Mg2 O13 C20 N1 160.7(3) . . . . ?
C22 N1 C20 O13 -3.7(7) . . . . ?
C21 N1 C20 O13 -179.6(5) . . . . ?
Mg2 O14 C23 N2 151.9(4) . . . . ?
C25 N2 C23 O14 -4.4(8) . . . . ?
C24 N2 C23 O14 179.2(6) . . . . ?
