#------------------------------------------------------------------------------
#$Date: 2016-05-06 03:54:25 +0300 (Fri, 06 May 2016) $
#$Revision: 182649 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/45/7224583.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_7224583
loop_
_publ_author_name
'Wang, Xi'
'Hu, Min'
'Tian, Jia-Yue'
'Liu, Chun-Sen'
_publ_section_title
;
 Structural diversification and single-crystal-to-single-crystal
 transformation of alkaline earth metal-based MOFs regulated by solvent
 effect
;
_journal_issue                   16
_journal_name_full               CrystEngComm
_journal_page_first              2864
_journal_paper_doi               10.1039/C6CE00552G
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C35 H33 Mg1.5 N2 O11'
_chemical_formula_weight         694.10
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-10-30 deposited with the CCDC.
2016-03-11 downloaded from the CCDC.
;
_cell_angle_alpha                107.084(6)
_cell_angle_beta                 106.160(7)
_cell_angle_gamma                98.287(8)
_cell_formula_units_Z            2
_cell_length_a                   11.6875(12)
_cell_length_b                   12.7337(10)
_cell_length_c                   16.6287(7)
_cell_measurement_reflns_used    3509
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      26.4150
_cell_measurement_theta_min      3.7450
_cell_volume                     2202.3(3)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_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      294(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega 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  0.0362
_diffrn_reflns_av_sigmaI/netI    0.0734
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            14127
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.24
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  0.9828
_exptl_absorpt_correction_T_min  0.9809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.047
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             726
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_platon_squeeze_details
;
;
_refine_diff_density_max         0.587
_refine_diff_density_min         -0.323
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     454
_refine_ls_number_reflns         7721
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0671
_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)+(0.1113P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1896
_refine_ls_wR_factor_ref         0.2108
_reflns_number_gt                4947
_reflns_number_total             7721
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce00552g2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_refine_ls_hydrogen_treatment' value 'CONSTR' changed to 'constr'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'NONE' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7224582--7224585.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C35 H33 Mg1.50 N2 O11'
_cod_database_code               7224583
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Mg1 Mg 0.5000 0.5000 0.0000 0.0315(2) Uani 1 2 d S
Mg2 Mg 0.30230(6) 0.68448(5) 0.03950(4) 0.03693(17) Uani 1 1 d .
O1 O 0.05929(14) 0.17413(11) 0.21687(7) 0.0508(4) Uani 1 1 d .
O2 O -0.05434(17) 0.07075(13) 0.43988(8) 0.0795(6) Uani 1 1 d .
O3 O 0.2348(2) 0.41930(16) 0.51876(9) 0.1095(8) Uani 1 1 d .
O4 O 0.38371(12) 0.44772(11) 0.06188(8) 0.0432(4) Uani 1 1 d .
O5 O 0.24165(13) 0.54706(11) 0.06831(9) 0.0503(4) Uani 1 1 d .
O6 O -0.40963(13) -0.35533(10) 0.11074(8) 0.0427(4) Uani 1 1 d .
O7 O -0.54460(14) -0.25862(13) 0.14511(8) 0.0525(4) Uani 1 1 d .
O8 O 0.18948(13) 0.60494(13) 0.90282(8) 0.0531(4) Uani 1 1 d .
O9 O 0.37844(12) 0.58654(10) 0.94242(7) 0.0372(4) Uani 1 1 d .
O10 O 0.35771(15) 0.82465(12) -0.00051(10) 0.0612(5) Uani 1 1 d .
O11 O 0.18412(14) 0.76105(13) 0.08544(10) 0.0608(5) Uani 1 1 d .
N1 N 0.3952(2) 0.85202(17) -0.11828(14) 0.0746(7) Uani 1 1 d .
N2 N 0.0064(2) 0.7852(2) 0.09957(14) 0.0878(9) Uani 1 1 d .
C1 C 0.07054(19) 0.20402(16) 0.30500(11) 0.0387(5) Uani 1 1 d .
C2 C 0.0004(2) 0.12463(17) 0.32496(11) 0.0464(6) Uani 1 1 d .
H2 H -0.0516 0.0586 0.2801 0.056 Uiso 1 1 calc R
C3 C 0.0093(2) 0.14555(18) 0.41256(12) 0.0528(7) Uani 1 1 d .
C4 C 0.0869(2) 0.2430(2) 0.48007(12) 0.0656(8) Uani 1 1 d .
H4 H 0.0940 0.2557 0.5395 0.079 Uiso 1 1 calc R
C5 C 0.1527(2) 0.32041(19) 0.45722(12) 0.0634(8) Uani 1 1 d .
C6 C 0.1460(2) 0.30327(17) 0.37014(12) 0.0501(6) Uani 1 1 d .
H6 H 0.1911 0.3571 0.3559 0.060 Uiso 1 1 calc R
C7 C 0.12048(19) 0.25304(16) 0.18849(10) 0.0396(5) Uani 1 1 d .
C8 C 0.0557(2) 0.31850(18) 0.15204(12) 0.0475(6) Uani 1 1 d .
H8 H -0.0254 0.3150 0.1494 0.057 Uiso 1 1 calc R
C9 C 0.11299(19) 0.38967(18) 0.11934(12) 0.0466(6) Uani 1 1 d .
H9 H 0.0703 0.4361 0.0958 0.056 Uiso 1 1 calc R
C10 C 0.23134(18) 0.39435(15) 0.12035(11) 0.0361(5) Uani 1 1 d .
C11 C 0.2949(2) 0.32646(17) 0.15775(12) 0.0453(6) Uani 1 1 d .
H11 H 0.3752 0.3284 0.1590 0.054 Uiso 1 1 calc R
C12 C 0.2400(2) 0.25574(17) 0.19328(12) 0.0465(6) Uani 1 1 d .
H12 H 0.2831 0.2115 0.2195 0.056 Uiso 1 1 calc R
C13 C 0.29082(18) 0.47008(17) 0.08030(11) 0.0374(5) Uani 1 1 d .
C14 C -0.1508(2) -0.01736(19) 0.37262(12) 0.0601(7) Uani 1 1 d .
C15 C -0.1279(2) -0.12174(19) 0.33682(14) 0.0594(7) Uani 1 1 d .
H15 H -0.0507 -0.1346 0.3580 0.071 Uiso 1 1 calc R
C16 C -0.2227(2) -0.20628(19) 0.26876(13) 0.0521(7) Uani 1 1 d .
H16 H -0.2087 -0.2767 0.2437 0.063 Uiso 1 1 calc R
C17 C -0.33775(19) -0.18827(16) 0.23723(11) 0.0393(6) Uani 1 1 d .
C18 C -0.3577(2) -0.08388(19) 0.27746(13) 0.0570(7) Uani 1 1 d .
H18 H -0.4359 -0.0719 0.2590 0.068 Uiso 1 1 calc R
C19 C -0.2636(3) 0.0031(2) 0.34469(14) 0.0644(8) Uani 1 1 d .
H19 H -0.2772 0.0736 0.3700 0.077 Uiso 1 1 calc R
C20 C -0.43846(19) -0.27559(16) 0.15877(11) 0.0386(5) Uani 1 1 d .
C21 C 0.2427(3) 0.4517(2) 0.60830(14) 0.0782(9) Uani 1 1 d .
C22 C 0.1448(3) 0.4791(3) 0.63143(15) 0.0859(11) Uani 1 1 d .
H22 H 0.0716 0.4721 0.5875 0.103 Uiso 1 1 calc R
C23 C 0.1550(3) 0.5175(2) 0.72109(14) 0.0704(9) Uani 1 1 d .
H23 H 0.0886 0.5358 0.7376 0.085 Uiso 1 1 calc R
C24 C 0.2655(2) 0.52837(17) 0.78578(12) 0.0469(6) Uani 1 1 d .
C25 C 0.3623(2) 0.50204(18) 0.76013(13) 0.0548(7) Uani 1 1 d .
H25 H 0.4368 0.5104 0.8033 0.066 Uiso 1 1 calc R
C26 C 0.3504(3) 0.4630(2) 0.67054(14) 0.0718(9) Uani 1 1 d .
H26 H 0.4164 0.4447 0.6535 0.086 Uiso 1 1 calc R
C27 C 0.27712(19) 0.57411(16) 0.88177(12) 0.0395(5) Uani 1 1 d .
C28 C 0.2637(3) 0.8467(3) -0.1588(2) 0.0924(11) Uani 1 1 d .
H28A H 0.2302 0.7873 -0.2163 0.139 Uiso 1 1 calc R
H28B H 0.2555 0.9178 -0.1657 0.139 Uiso 1 1 calc R
H28C H 0.2200 0.8317 -0.1207 0.139 Uiso 1 1 calc R
C29 C 0.4775(3) 0.8714(3) -0.16808(19) 0.1030(10) Uani 1 1 d .
H29A H 0.5463 0.9342 -0.1300 0.155 Uiso 1 1 calc R
H29B H 0.4335 0.8879 -0.2191 0.155 Uiso 1 1 calc R
H29C H 0.5063 0.8047 -0.1876 0.155 Uiso 1 1 calc R
C30 C 0.5655(2) 0.8483(2) 0.00119(16) 0.0645(7) Uani 1 1 d .
H30A H 0.5895 0.8794 0.0652 0.097 Uiso 1 1 calc R
H30B H 0.6128 0.8965 -0.0191 0.097 Uiso 1 1 calc R
H30C H 0.5800 0.7740 -0.0164 0.097 Uiso 1 1 calc R
C31 C 0.4304(2) 0.84075(18) -0.03993(16) 0.0599(7) Uani 1 1 d .
C32 C -0.0068(3) 0.6798(3) 0.1247(2) 0.0969(11) Uani 1 1 d .
H32A H 0.0590 0.6448 0.1178 0.145 Uiso 1 1 calc R
H32B H -0.0840 0.6275 0.0863 0.145 Uiso 1 1 calc R
H32C H -0.0038 0.7004 0.1857 0.145 Uiso 1 1 calc R
C33 C -0.0934(3) 0.8429(3) 0.0939(2) 0.1029(12) Uani 1 1 d .
H33A H -0.0602 0.9223 0.1277 0.154 Uiso 1 1 calc R
H33B H -0.1503 0.8118 0.1178 0.154 Uiso 1 1 calc R
H33C H -0.1351 0.8323 0.0325 0.154 Uiso 1 1 calc R
C34 C 0.1029(3) 0.8135(3) 0.08263(16) 0.0747(9) Uani 1 1 d .
C35 C 0.1157(3) 0.9194(2) 0.0570(2) 0.0901(11) Uani 1 1 d .
H35A H 0.1911 0.9329 0.0449 0.135 Uiso 1 1 calc R
H35B H 0.1165 0.9835 0.1054 0.135 Uiso 1 1 calc R
H35C H 0.0477 0.9084 0.0046 0.135 Uiso 1 1 calc R
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
O6 Mg1 O6 180.00(6) 2 1_665
O6 Mg1 O4 91.45(5) 2 2_665
O6 Mg1 O4 88.55(5) 1_665 2_665
O6 Mg1 O4 88.55(5) 2 .
O6 Mg1 O4 91.45(5) 1_665 .
O4 Mg1 O4 180.000(1) 2_665 .
O6 Mg1 O9 88.79(5) 2 1_554
O6 Mg1 O9 91.21(5) 1_665 1_554
O4 Mg1 O9 87.59(5) 2_665 1_554
O4 Mg1 O9 92.41(5) . 1_554
O6 Mg1 O9 91.21(5) 2 2_666
O6 Mg1 O9 88.79(5) 1_665 2_666
O4 Mg1 O9 92.41(5) 2_665 2_666
O4 Mg1 O9 87.59(5) . 2_666
O9 Mg1 O9 180.00(6) 1_554 2_666
O6 Mg1 Mg2 111.59(4) 2 .
O6 Mg1 Mg2 68.41(4) 1_665 .
O4 Mg1 Mg2 112.43(4) 2_665 .
O4 Mg1 Mg2 67.57(4) . .
O9 Mg1 Mg2 35.09(3) 1_554 .
O9 Mg1 Mg2 144.91(3) 2_666 .
O6 Mg1 Mg2 68.41(4) 2 2_665
O6 Mg1 Mg2 111.59(4) 1_665 2_665
O4 Mg1 Mg2 67.57(4) 2_665 2_665
O4 Mg1 Mg2 112.43(4) . 2_665
O9 Mg1 Mg2 144.91(3) 1_554 2_665
O9 Mg1 Mg2 35.09(3) 2_666 2_665
Mg2 Mg1 Mg2 180.00(2) . 2_665
O7 Mg2 O11 103.16(7) 1_665 .
O7 Mg2 O5 93.71(7) 1_665 .
O11 Mg2 O5 90.28(7) . .
O7 Mg2 O8 157.58(7) 1_665 1_554
O11 Mg2 O8 98.59(7) . 1_554
O5 Mg2 O8 91.54(6) . 1_554
O7 Mg2 O10 90.12(7) 1_665 .
O11 Mg2 O10 90.02(7) . .
O5 Mg2 O10 175.98(6) . .
O8 Mg2 O10 84.45(6) 1_554 .
O7 Mg2 O9 97.35(6) 1_665 1_554
O11 Mg2 O9 159.02(6) . 1_554
O5 Mg2 O9 92.76(6) . 1_554
O8 Mg2 O9 60.60(6) 1_554 1_554
O10 Mg2 O9 85.55(6) . 1_554
O7 Mg2 C27 127.63(8) 1_665 1_554
O11 Mg2 C27 128.29(7) . 1_554
O5 Mg2 C27 94.93(6) . 1_554
O8 Mg2 C27 30.03(6) 1_554 1_554
O10 Mg2 C27 81.76(6) . 1_554
O9 Mg2 C27 30.75(6) 1_554 1_554
O7 Mg2 Mg1 72.01(5) 1_665 .
O11 Mg2 Mg1 162.49(6) . .
O5 Mg2 Mg1 73.54(5) . .
O8 Mg2 Mg1 88.70(5) 1_554 .
O10 Mg2 Mg1 106.59(5) . .
O9 Mg2 Mg1 33.32(3) 1_554 .
C27 Mg2 Mg1 61.46(5) 1_554 .
C1 O1 C7 118.72(13) . .
C3 O2 C14 116.70(14) . .
C5 O3 C21 119.89(18) . .
C13 O4 Mg1 138.85(14) . .
C13 O5 Mg2 130.91(14) . .
C20 O6 Mg1 136.81(13) . 1_445
C20 O7 Mg2 133.84(12) . 1_445
C27 O8 Mg2 91.53(11) . 1_556
C27 O9 Mg1 144.49(12) . 1_556
C27 O9 Mg2 87.01(12) . 1_556
Mg1 O9 Mg2 111.59(5) 1_556 1_556
C31 O10 Mg2 131.64(16) . .
C34 O11 Mg2 155.40(18) . .
C31 N1 C29 124.7(3) . .
C31 N1 C28 117.6(3) . .
C29 N1 C28 117.8(2) . .
C34 N2 C33 125.5(3) . .
C34 N2 C32 116.2(3) . .
C33 N2 C32 118.2(3) . .
O1 C1 C6 123.95(18) . .
O1 C1 C2 114.36(14) . .
C6 C1 C2 121.68(16) . .
C3 C2 C1 118.46(16) . .
C3 C2 H2 120.8 . .
C1 C2 H2 120.8 . .
C2 C3 O2 123.08(16) . .
C2 C3 C4 121.4(2) . .
O2 C3 C4 115.52(17) . .
C5 C4 C3 118.28(18) . .
C5 C4 H4 120.9 . .
C3 C4 H4 120.9 . .
C4 C5 C6 122.31(18) . .
C4 C5 O3 123.50(17) . .
C6 C5 O3 114.14(19) . .
C1 C6 C5 117.86(19) . .
C1 C6 H6 121.1 . .
C5 C6 H6 121.1 . .
C8 C7 C12 122.4(2) . .
C8 C7 O1 118.52(19) . .
C12 C7 O1 118.93(19) . .
C7 C8 C9 118.4(2) . .
C7 C8 H8 120.8 . .
C9 C8 H8 120.8 . .
C10 C9 C8 122.0(2) . .
C10 C9 H9 119.0 . .
C8 C9 H9 119.0 . .
C9 C10 C11 118.28(19) . .
C9 C10 C13 120.97(19) . .
C11 C10 C13 120.74(19) . .
C12 C11 C10 120.9(2) . .
C12 C11 H11 119.6 . .
C10 C11 H11 119.6 . .
C7 C12 C11 118.0(2) . .
C7 C12 H12 121.0 . .
C11 C12 H12 121.0 . .
O5 C13 O4 126.86(19) . .
O5 C13 C10 116.49(19) . .
O4 C13 C10 116.64(19) . .
C19 C14 C15 122.19(19) . .
C19 C14 O2 118.7(2) . .
C15 C14 O2 119.1(2) . .
C16 C15 C14 118.3(2) . .
C16 C15 H15 120.8 . .
C14 C15 H15 120.8 . .
C17 C16 C15 121.3(2) . .
C17 C16 H16 119.4 . .
C15 C16 H16 119.4 . .
C16 C17 C18 118.38(17) . .
C16 C17 C20 121.93(18) . .
C18 C17 C20 119.6(2) . .
C17 C18 C19 121.5(2) . .
C17 C18 H18 119.3 . .
C19 C18 H18 119.3 . .
C14 C19 C18 118.3(2) . .
C14 C19 H19 120.9 . .
C18 C19 H19 120.9 . .
O6 C20 O7 125.84(16) . .
O6 C20 C17 117.69(19) . .
O7 C20 C17 116.39(18) . .
C26 C21 C22 121.5(2) . .
C26 C21 O3 118.7(3) . .
C22 C21 O3 119.6(2) . .
C21 C22 C23 119.6(3) . .
C21 C22 H22 120.2 . .
C23 C22 H22 120.2 . .
C24 C23 C22 119.3(3) . .
C24 C23 H23 120.3 . .
C22 C23 H23 120.3 . .
C25 C24 C23 119.4(2) . .
C25 C24 C27 121.62(19) . .
C23 C24 C27 118.9(2) . .
C24 C25 C26 120.6(2) . .
C24 C25 H25 119.7 . .
C26 C25 H25 119.7 . .
C21 C26 C25 119.6(3) . .
C21 C26 H26 120.2 . .
C25 C26 H26 120.2 . .
O8 C27 O9 120.16(17) . .
O8 C27 C24 119.80(18) . .
O9 C27 C24 120.0(2) . .
O8 C27 Mg2 58.44(9) . 1_556
O9 C27 Mg2 62.25(9) . 1_556
C24 C27 Mg2 169.76(15) . 1_556
N1 C28 H28A 109.5 . .
N1 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
N1 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
N1 C29 H29A 109.5 . .
N1 C29 H29B 109.5 . .
H29A C29 H29B 109.5 . .
N1 C29 H29C 109.5 . .
H29A C29 H29C 109.5 . .
H29B C29 H29C 109.5 . .
C31 C30 H30A 109.5 . .
C31 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
C31 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
O10 C31 N1 122.4(3) . .
O10 C31 C30 120.8(2) . .
N1 C31 C30 116.8(2) . .
N2 C32 H32A 109.5 . .
N2 C32 H32B 109.5 . .
H32A C32 H32B 109.5 . .
N2 C32 H32C 109.5 . .
H32A C32 H32C 109.5 . .
H32B C32 H32C 109.5 . .
N2 C33 H33A 109.5 . .
N2 C33 H33B 109.5 . .
H33A C33 H33B 109.5 . .
N2 C33 H33C 109.5 . .
H33A C33 H33C 109.5 . .
H33B C33 H33C 109.5 . .
O11 C34 N2 124.1(3) . .
O11 C34 C35 119.8(3) . .
N2 C34 C35 116.1(3) . .
C34 C35 H35A 109.5 . .
C34 C35 H35B 109.5 . .
H35A C35 H35B 109.5 . .
C34 C35 H35C 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O6 2.0648(11) 2
Mg1 O6 2.0648(11) 1_665
Mg1 O4 2.0662(14) 2_665
Mg1 O4 2.0662(14) .
Mg1 O9 2.1127(14) 1_554
Mg1 O9 2.1127(14) 2_666
Mg1 Mg2 3.5765(8) .
Mg1 Mg2 3.5765(8) 2_665
Mg2 O7 1.9849(14) 1_665
Mg2 O11 1.9950(18) .
Mg2 O5 2.0293(16) .
Mg2 O8 2.1271(13) 1_554
Mg2 O10 2.1569(17) .
Mg2 O9 2.2113(15) 1_554
Mg2 C27 2.4954(19) 1_554
O1 C1 1.364(2) .
O1 C7 1.415(2) .
O2 C3 1.380(3) .
O2 C14 1.406(2) .
O3 C5 1.379(2) .
O3 C21 1.396(3) .
O4 C13 1.256(2) .
O5 C13 1.243(3) .
O6 C20 1.247(2) .
O6 Mg1 2.0648(11) 1_445
O7 C20 1.260(3) .
O7 Mg2 1.9849(14) 1_445
O8 C27 1.249(3) .
O8 Mg2 2.1271(13) 1_556
O9 C27 1.277(2) .
O9 Mg1 2.1127(14) 1_556
O9 Mg2 2.2113(15) 1_556
O10 C31 1.238(3) .
O11 C34 1.235(3) .
N1 C31 1.310(3) .
N1 C29 1.472(4) .
N1 C28 1.479(4) .
N2 C34 1.264(4) .
N2 C33 1.462(4) .
N2 C32 1.518(4) .
C1 C6 1.375(2) .
C1 C2 1.383(3) .
C2 C3 1.372(3) .
C2 H2 0.9300 .
C3 C4 1.383(3) .
C4 C5 1.368(3) .
C4 H4 0.9300 .
C5 C6 1.377(3) .
C6 H6 0.9300 .
C7 C8 1.364(3) .
C7 C12 1.372(3) .
C8 C9 1.372(3) .
C8 H8 0.9300 .
C9 C10 1.371(3) .
C9 H9 0.9300 .
C10 C11 1.389(3) .
C10 C13 1.516(3) .
C11 C12 1.388(3) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C14 C19 1.361(4) .
C14 C15 1.385(4) .
C15 C16 1.382(3) .
C15 H15 0.9300 .
C16 C17 1.379(3) .
C16 H16 0.9300 .
C17 C18 1.387(3) .
C17 C20 1.497(2) .
C18 C19 1.387(3) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C21 C26 1.346(4) .
C21 C22 1.364(5) .
C22 C23 1.390(3) .
C22 H22 0.9300 .
C23 C24 1.390(3) .
C23 H23 0.9300 .
C24 C25 1.367(3) .
C24 C27 1.488(3) .
C25 C26 1.384(3) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C27 Mg2 2.4954(19) 1_556
C28 H28A 0.9600 .
C28 H28B 0.9600 .
C28 H28C 0.9600 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 C31 1.513(4) .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
C32 H32A 0.9600 .
C32 H32B 0.9600 .
C32 H32C 0.9600 .
C33 H33A 0.9600 .
C33 H33B 0.9600 .
C33 H33C 0.9600 .
C34 C35 1.529(4) .
C35 H35A 0.9600 .
C35 H35B 0.9600 .
C35 H35C 0.9600 .
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_4
O6 Mg1 Mg2 O7 169.43(7) 2 1_665
O6 Mg1 Mg2 O7 -10.57(7) 1_665 1_665
O4 Mg1 Mg2 O7 -89.46(6) 2_665 1_665
O4 Mg1 Mg2 O7 90.54(6) . 1_665
O9 Mg1 Mg2 O7 -137.64(8) 1_554 1_665
O9 Mg1 Mg2 O7 42.36(8) 2_666 1_665
O6 Mg1 Mg2 O11 92.95(16) 2 .
O6 Mg1 Mg2 O11 -87.05(16) 1_665 .
O4 Mg1 Mg2 O11 -165.94(15) 2_665 .
O4 Mg1 Mg2 O11 14.06(15) . .
O9 Mg1 Mg2 O11 145.87(17) 1_554 .
O9 Mg1 Mg2 O11 -34.13(17) 2_666 .
O6 Mg1 Mg2 O5 69.82(6) 2 .
O6 Mg1 Mg2 O5 -110.18(6) 1_665 .
O4 Mg1 Mg2 O5 170.93(5) 2_665 .
O4 Mg1 Mg2 O5 -9.07(5) . .
O9 Mg1 Mg2 O5 122.75(7) 1_554 .
O9 Mg1 Mg2 O5 -57.25(7) 2_666 .
O6 Mg1 Mg2 O8 -22.17(6) 2 1_554
O6 Mg1 Mg2 O8 157.83(6) 1_665 1_554
O4 Mg1 Mg2 O8 78.94(6) 2_665 1_554
O4 Mg1 Mg2 O8 -101.06(6) . 1_554
O9 Mg1 Mg2 O8 30.75(7) 1_554 1_554
O9 Mg1 Mg2 O8 -149.25(7) 2_666 1_554
O6 Mg1 Mg2 O10 -105.99(6) 2 .
O6 Mg1 Mg2 O10 74.01(6) 1_665 .
O4 Mg1 Mg2 O10 -4.88(5) 2_665 .
O4 Mg1 Mg2 O10 175.12(5) . .
O9 Mg1 Mg2 O10 -53.07(7) 1_554 .
O9 Mg1 Mg2 O10 126.93(7) 2_666 .
O6 Mg1 Mg2 O9 -52.92(7) 2 1_554
O6 Mg1 Mg2 O9 127.08(7) 1_665 1_554
O4 Mg1 Mg2 O9 48.19(7) 2_665 1_554
O4 Mg1 Mg2 O9 -131.81(7) . 1_554
O9 Mg1 Mg2 O9 180.0 2_666 1_554
O6 Mg1 Mg2 C27 -35.41(7) 2 1_554
O6 Mg1 Mg2 C27 144.59(7) 1_665 1_554
O4 Mg1 Mg2 C27 65.70(6) 2_665 1_554
O4 Mg1 Mg2 C27 -114.30(6) . 1_554
O9 Mg1 Mg2 C27 17.52(8) 1_554 1_554
O9 Mg1 Mg2 C27 -162.48(8) 2_666 1_554
O6 Mg1 O4 C13 -102.97(16) 2 .
O6 Mg1 O4 C13 77.03(16) 1_665 .
O9 Mg1 O4 C13 -14.24(16) 1_554 .
O9 Mg1 O4 C13 165.76(16) 2_666 .
Mg2 Mg1 O4 C13 11.15(15) . .
Mg2 Mg1 O4 C13 -168.85(15) 2_665 .
O7 Mg2 O5 C13 -55.69(16) 1_665 .
O11 Mg2 O5 C13 -158.90(15) . .
O8 Mg2 O5 C13 102.50(16) 1_554 .
O9 Mg2 O5 C13 41.87(15) 1_554 .
C27 Mg2 O5 C13 72.61(16) 1_554 .
Mg1 Mg2 O5 C13 14.32(14) . .
O7 Mg2 O10 C31 79.8(2) 1_665 .
O11 Mg2 O10 C31 -177.01(19) . .
O8 Mg2 O10 C31 -78.38(19) 1_554 .
O9 Mg2 O10 C31 -17.53(19) 1_554 .
C27 Mg2 O10 C31 -48.24(19) 1_554 .
Mg1 Mg2 O10 C31 8.6(2) . .
O7 Mg2 O11 C34 135.6(4) 1_665 .
O5 Mg2 O11 C34 -130.5(4) . .
O8 Mg2 O11 C34 -38.9(4) 1_554 .
O10 Mg2 O11 C34 45.5(4) . .
O9 Mg2 O11 C34 -32.1(5) 1_554 .
C27 Mg2 O11 C34 -34.0(4) 1_554 .
Mg1 Mg2 O11 C34 -152.7(4) . .
C7 O1 C1 C6 -5.4(3) . .
C7 O1 C1 C2 175.57(19) . .
O1 C1 C2 C3 177.6(2) . .
C6 C1 C2 C3 -1.4(4) . .
C1 C2 C3 O2 -178.4(2) . .
C1 C2 C3 C4 -0.4(4) . .
C14 O2 C3 C2 -14.0(4) . .
C14 O2 C3 C4 167.9(2) . .
C2 C3 C4 C5 1.7(4) . .
O2 C3 C4 C5 179.9(3) . .
C3 C4 C5 C6 -1.3(4) . .
C3 C4 C5 O3 -178.5(3) . .
C21 O3 C5 C4 -8.2(4) . .
C21 O3 C5 C6 174.4(3) . .
O1 C1 C6 C5 -177.1(2) . .
C2 C1 C6 C5 1.8(4) . .
C4 C5 C6 C1 -0.4(4) . .
O3 C5 C6 C1 177.0(2) . .
C1 O1 C7 C8 -97.1(2) . .
C1 O1 C7 C12 87.0(2) . .
C12 C7 C8 C9 -0.2(3) . .
O1 C7 C8 C9 -175.87(15) . .
C7 C8 C9 C10 1.7(3) . .
C8 C9 C10 C11 -1.6(3) . .
C8 C9 C10 C13 177.41(16) . .
C9 C10 C11 C12 -0.1(3) . .
C13 C10 C11 C12 -179.03(16) . .
C8 C7 C12 C11 -1.3(3) . .
O1 C7 C12 C11 174.32(15) . .
C10 C11 C12 C7 1.5(3) . .
Mg2 O5 C13 O4 -13.7(3) . .
Mg2 O5 C13 C10 167.14(11) . .
Mg1 O4 C13 O5 -5.4(3) . .
Mg1 O4 C13 C10 173.77(11) . .
C9 C10 C13 O5 18.0(2) . .
C11 C10 C13 O5 -163.04(16) . .
C9 C10 C13 O4 -161.26(16) . .
C11 C10 C13 O4 17.7(2) . .
C3 O2 C14 C19 -84.9(3) . .
C3 O2 C14 C15 94.9(3) . .
C19 C14 C15 C16 1.9(4) . .
O2 C14 C15 C16 -177.9(2) . .
C14 C15 C16 C17 -0.5(4) . .
C15 C16 C17 C18 -2.0(3) . .
C15 C16 C17 C20 175.0(2) . .
C16 C17 C18 C19 3.3(3) . .
C20 C17 C18 C19 -173.8(2) . .
C15 C14 C19 C18 -0.6(4) . .
O2 C14 C19 C18 179.1(2) . .
C17 C18 C19 C14 -2.0(4) . .
Mg1 O6 C20 O7 -5.9(3) 1_445 .
Mg1 O6 C20 C17 177.54(13) 1_445 .
Mg2 O7 C20 O6 -16.7(3) 1_445 .
Mg2 O7 C20 C17 159.90(14) 1_445 .
C16 C17 C20 O6 -14.7(3) . .
C18 C17 C20 O6 162.3(2) . .
C16 C17 C20 O7 168.4(2) . .
C18 C17 C20 O7 -14.7(3) . .
C5 O3 C21 C26 119.5(3) . .
C5 O3 C21 C22 -65.3(4) . .
C26 C21 C22 C23 -1.3(4) . .
O3 C21 C22 C23 -176.4(2) . .
C21 C22 C23 C24 0.6(4) . .
C22 C23 C24 C25 0.6(4) . .
C22 C23 C24 C27 177.5(2) . .
C23 C24 C25 C26 -1.1(4) . .
C27 C24 C25 C26 -177.9(2) . .
C22 C21 C26 C25 0.7(4) . .
O3 C21 C26 C25 175.9(2) . .
C24 C25 C26 C21 0.5(4) . .
Mg2 O8 C27 O9 8.6(2) 1_556 .
Mg2 O8 C27 C24 -168.27(17) 1_556 .
Mg1 O9 C27 O8 115.9(2) 1_556 .
Mg2 O9 C27 O8 -8.23(19) 1_556 .
Mg1 O9 C27 C24 -67.3(3) 1_556 .
Mg2 O9 C27 C24 168.58(18) 1_556 .
Mg1 O9 C27 Mg2 124.1(2) 1_556 1_556
C25 C24 C27 O8 174.8(2) . .
C23 C24 C27 O8 -2.0(3) . .
C25 C24 C27 O9 -2.0(3) . .
C23 C24 C27 O9 -178.9(2) . .
C25 C24 C27 Mg2 97.7(9) . 1_556
C23 C24 C27 Mg2 -79.2(9) . 1_556
Mg2 O10 C31 N1 117.2(2) . .
Mg2 O10 C31 C30 -62.9(3) . .
C29 N1 C31 O10 179.9(2) . .
C28 N1 C31 O10 1.0(3) . .
C29 N1 C31 C30 0.0(3) . .
C28 N1 C31 C30 -179.0(2) . .
Mg2 O11 C34 N2 130.9(4) . .
Mg2 O11 C34 C35 -48.8(5) . .
C33 N2 C34 O11 -177.8(2) . .
C32 N2 C34 O11 0.0(3) . .
C33 N2 C34 C35 2.0(3) . .
C32 N2 C34 C35 179.8(2) . .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.889 0.500 685 78 ' '
