#------------------------------------------------------------------------------
#$Date: 2016-05-06 03:54:25 +0300 (Fri, 06 May 2016) $
#$Revision: 182649 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/45/7224582.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_7224582
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            'C33 H31 Mg1.5 N2 O12'
_chemical_formula_weight         684.06
_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                95.135(7)
_cell_angle_beta                 92.045(6)
_cell_angle_gamma                113.333(10)
_cell_formula_units_Z            2
_cell_length_a                   10.2312(10)
_cell_length_b                   11.0797(12)
_cell_length_c                   16.1049(10)
_cell_measurement_reflns_used    3624
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      28.2850
_cell_measurement_theta_min      3.6200
_cell_volume                     1664.5(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω 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  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0643
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11996
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         3.22
_exptl_absorpt_coefficient_mu    0.129
_exptl_absorpt_correction_T_max  0.9872
_exptl_absorpt_correction_T_min  0.9746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_diffrn    1.365
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             714
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.294
_refine_diff_density_min         -0.327
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     443
_refine_ls_number_reflns         6792
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0514
_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)+(0.0551P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1292
_reflns_number_gt                4705
_reflns_number_total             6792
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce00552g2.cif
_cod_data_source_block           1
_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.

'_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        'C33 H31 Mg1.50 N2 O12'
_cod_database_code               7224582
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 0.0000 0.5000 0.0223(2) Uani 1 2 d S
Mg2 Mg -0.21674(7) 0.28366(6) 0.44130(4) 0.02768(18) Uani 1 1 d .
O1 O -0.18406(16) 0.21460(18) 0.93921(9) 0.0483(5) Uani 1 1 d .
O2 O 0.06868(16) 0.31084(16) 1.19982(8) 0.0377(4) Uani 1 1 d .
O3 O 0.31418(16) 0.27868(16) 0.95869(9) 0.0443(4) Uani 1 1 d .
O4 O -0.17124(16) 0.37850(13) 0.56939(8) 0.0341(4) Uani 1 1 d .
O5 O -0.30576(15) 0.16620(13) 0.54340(8) 0.0290(3) Uani 1 1 d .
O6 O 0.43412(15) 0.12013(14) 1.43750(9) 0.0335(4) Uani 1 1 d .
O7 O 0.60324(15) 0.31583(14) 1.41717(9) 0.0351(4) Uani 1 1 d .
O8 O 0.27504(17) -0.14131(14) 0.65558(9) 0.0398(4) Uani 1 1 d .
O9 O 0.40892(16) 0.04456(14) 0.60378(8) 0.0353(4) Uani 1 1 d .
O10 O -0.03512(19) 0.2504(2) 0.46560(12) 0.0612(5) Uani 1 1 d .
O11 O -0.10904(16) 0.44658(15) 0.38465(9) 0.0462(4) Uani 1 1 d D
H11B H -0.1346 0.4619 0.3378 0.055 Uiso 1 1 d RD
H11A H -0.0190 0.4976 0.3919 0.055 Uiso 1 1 d RD
O12 O 0.7696(3) 0.4604(2) 0.23355(13) 0.0773(6) Uani 1 1 d .
N1 N 0.1556(2) 0.2616(2) 0.54469(14) 0.0500(5) Uani 1 1 d .
N2 N 0.6325(2) 0.3113(2) 0.12675(14) 0.0540(6) Uani 1 1 d .
C1 C -0.0533(2) 0.2438(2) 0.98100(13) 0.0333(5) Uani 1 1 d .
C2 C -0.0498(2) 0.2673(2) 1.06706(12) 0.0304(5) Uani 1 1 d .
H2 H -0.1293 0.2689 1.0925 0.036 Uiso 1 1 calc R
C3 C 0.0740(2) 0.2883(2) 1.11441(12) 0.0293(5) Uani 1 1 d .
C4 C 0.1936(2) 0.2870(2) 1.07719(13) 0.0333(5) Uani 1 1 d .
H4 H 0.2764 0.3000 1.1093 0.040 Uiso 1 1 calc R
C5 C 0.1861(2) 0.2657(2) 0.99115(13) 0.0329(5) Uani 1 1 d .
C6 C 0.0643(2) 0.2434(2) 0.94133(13) 0.0362(5) Uani 1 1 d .
H6 H 0.0614 0.2287 0.8834 0.043 Uiso 1 1 calc R
C7 C -0.1910(2) 0.2295(2) 0.85389(13) 0.0376(6) Uani 1 1 d .
C8 C -0.2604(3) 0.1178(2) 0.79893(14) 0.0427(6) Uani 1 1 d .
H8 H -0.2950 0.0347 0.8178 0.051 Uiso 1 1 calc R
C9 C -0.2780(3) 0.1307(2) 0.71481(13) 0.0379(6) Uani 1 1 d .
H9 H -0.3268 0.0557 0.6772 0.046 Uiso 1 1 calc R
C10 C -0.2236(2) 0.2544(2) 0.68634(12) 0.0286(5) Uani 1 1 d .
C11 C -0.1517(2) 0.3650(2) 0.74334(13) 0.0363(5) Uani 1 1 d .
H11 H -0.1140 0.4484 0.7248 0.044 Uiso 1 1 calc R
C12 C -0.1356(3) 0.3529(2) 0.82725(13) 0.0434(6) Uani 1 1 d .
H12 H -0.0876 0.4275 0.8653 0.052 Uiso 1 1 calc R
C13 C -0.2369(2) 0.2670(2) 0.59513(12) 0.0268(5) Uani 1 1 d .
C14 C 0.1717(2) 0.2947(2) 1.25223(12) 0.0311(5) Uani 1 1 d .
C15 C 0.1308(2) 0.1814(2) 1.29102(15) 0.0428(6) Uani 1 1 d .
H15 H 0.0376 0.1179 1.2823 0.051 Uiso 1 1 calc R
C16 C 0.2295(2) 0.1629(2) 1.34300(15) 0.0406(6) Uani 1 1 d .
H16 H 0.2019 0.0868 1.3699 0.049 Uiso 1 1 calc R
C17 C 0.3690(2) 0.2555(2) 1.35594(12) 0.0273(5) Uani 1 1 d .
C18 C 0.4067(2) 0.3704(2) 1.31783(14) 0.0374(5) Uani 1 1 d .
H18 H 0.4997 0.4344 1.3266 0.045 Uiso 1 1 calc R
C19 C 0.3073(3) 0.3914(2) 1.26659(14) 0.0399(6) Uani 1 1 d .
H19 H 0.3323 0.4698 1.2424 0.048 Uiso 1 1 calc R
C20 C 0.4780(2) 0.2289(2) 1.40818(12) 0.0270(5) Uani 1 1 d .
C21 C 0.3130(2) 0.2025(2) 0.88454(13) 0.0351(5) Uani 1 1 d .
C22 C 0.2346(3) 0.0687(2) 0.87264(13) 0.0389(6) Uani 1 1 d .
H22 H 0.1754 0.0263 0.9129 0.047 Uiso 1 1 calc R
C23 C 0.2447(2) -0.0024(2) 0.79979(13) 0.0338(5) Uani 1 1 d .
H23 H 0.1920 -0.0934 0.7912 0.041 Uiso 1 1 calc R
C24 C 0.3324(2) 0.0603(2) 0.73966(12) 0.0284(5) Uani 1 1 d .
C25 C 0.4116(3) 0.1949(2) 0.75391(14) 0.0396(6) Uani 1 1 d .
H25 H 0.4720 0.2376 0.7142 0.047 Uiso 1 1 calc R
C26 C 0.4026(3) 0.2673(2) 0.82624(14) 0.0422(6) Uani 1 1 d .
H26 H 0.4561 0.3581 0.8354 0.051 Uiso 1 1 calc R
C27 C 0.3399(2) -0.0181(2) 0.65981(12) 0.0290(5) Uani 1 1 d .
C28 C 0.0915(3) 0.3046(3) 0.48960(16) 0.0467(6) Uani 1 1 d .
H28 H 0.1463 0.3818 0.4673 0.056 Uiso 1 1 calc R
C29 C 0.3059(3) 0.3334(3) 0.5715(2) 0.0740(9) Uani 1 1 d .
H29A H 0.3455 0.4088 0.5411 0.111 Uiso 1 1 calc R
H29B H 0.3553 0.2765 0.5608 0.111 Uiso 1 1 calc R
H29C H 0.3162 0.3624 0.6302 0.111 Uiso 1 1 calc R
C30 C 0.0782(4) 0.1474(4) 0.5853(3) 0.1146(15) Uani 1 1 d .
H30A H 0.0831 0.1726 0.6443 0.172 Uiso 1 1 calc R
H30B H 0.1194 0.0836 0.5756 0.172 Uiso 1 1 calc R
H30C H -0.0197 0.1094 0.5632 0.172 Uiso 1 1 calc R
C31 C 0.6910(3) 0.3478(4) 0.20466(19) 0.0619(8) Uani 1 1 d .
H31 H 0.6705 0.2822 0.2403 0.074 Uiso 1 1 calc R
C32 C 0.6589(4) 0.4077(3) 0.06770(19) 0.0748(9) Uani 1 1 d .
H32A H 0.7304 0.4910 0.0921 0.112 Uiso 1 1 calc R
H32B H 0.5722 0.4181 0.0538 0.112 Uiso 1 1 calc R
H32C H 0.6916 0.3780 0.0179 0.112 Uiso 1 1 calc R
C33 C 0.5414(4) 0.1754(3) 0.0968(2) 0.0880(11) Uani 1 1 d .
H33A H 0.5374 0.1201 0.1400 0.132 Uiso 1 1 calc R
H33B H 0.5793 0.1471 0.0487 0.132 Uiso 1 1 calc R
H33C H 0.4470 0.1689 0.0816 0.132 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(7) 2_557 1_454
O6 Mg1 O9 88.93(6) 2_557 2_556
O6 Mg1 O9 91.07(6) 1_454 2_556
O6 Mg1 O9 91.07(6) 2_557 1_455
O6 Mg1 O9 88.93(6) 1_454 1_455
O9 Mg1 O9 180.00(4) 2_556 1_455
O6 Mg1 O5 89.70(6) 2_557 2_456
O6 Mg1 O5 90.30(6) 1_454 2_456
O9 Mg1 O5 88.51(6) 2_556 2_456
O9 Mg1 O5 91.49(6) 1_455 2_456
O6 Mg1 O5 90.30(6) 2_557 .
O6 Mg1 O5 89.70(6) 1_454 .
O9 Mg1 O5 91.49(6) 2_556 .
O9 Mg1 O5 88.51(6) 1_455 .
O5 Mg1 O5 180.0 2_456 .
O6 Mg1 Mg2 114.19(4) 2_557 .
O6 Mg1 Mg2 65.81(4) 1_454 .
O9 Mg1 Mg2 67.80(4) 2_556 .
O9 Mg1 Mg2 112.20(4) 1_455 .
O5 Mg1 Mg2 144.94(4) 2_456 .
O5 Mg1 Mg2 35.06(4) . .
O6 Mg1 Mg2 65.81(4) 2_557 2_456
O6 Mg1 Mg2 114.19(4) 1_454 2_456
O9 Mg1 Mg2 112.20(4) 2_556 2_456
O9 Mg1 Mg2 67.80(4) 1_455 2_456
O5 Mg1 Mg2 35.06(4) 2_456 2_456
O5 Mg1 Mg2 144.94(4) . 2_456
Mg2 Mg1 Mg2 180.000(19) . 2_456
O8 Mg2 O11 101.37(7) 2_556 .
O8 Mg2 O7 90.55(7) 2_556 1_454
O11 Mg2 O7 87.54(7) . 1_454
O8 Mg2 O10 89.28(8) 2_556 .
O11 Mg2 O10 92.62(8) . .
O7 Mg2 O10 179.78(8) 1_454 .
O8 Mg2 O4 160.21(7) 2_556 .
O11 Mg2 O4 97.53(6) . .
O7 Mg2 O4 96.09(6) 1_454 .
O10 Mg2 O4 84.03(7) . .
O8 Mg2 O5 100.66(6) 2_556 .
O11 Mg2 O5 157.95(7) . .
O7 Mg2 O5 93.20(6) 1_454 .
O10 Mg2 O5 86.70(7) . .
O4 Mg2 O5 60.46(5) . .
O8 Mg2 C13 130.32(7) 2_556 .
O11 Mg2 C13 127.77(7) . .
O7 Mg2 C13 97.61(7) 1_454 .
O10 Mg2 C13 82.40(7) . .
O4 Mg2 C13 30.29(6) . .
O5 Mg2 C13 30.32(6) . .
O8 Mg2 Mg1 71.97(4) 2_556 .
O11 Mg2 Mg1 161.29(6) . .
O7 Mg2 Mg1 75.26(4) 1_454 .
O10 Mg2 Mg1 104.56(6) . .
O4 Mg2 Mg1 91.68(4) . .
O5 Mg2 Mg1 34.31(4) . .
C13 Mg2 Mg1 63.23(5) . .
C1 O1 C7 119.37(16) . .
C3 O2 C14 117.74(15) . .
C5 O3 C21 119.63(17) . .
C13 O4 Mg2 89.66(12) . .
C13 O5 Mg1 150.33(13) . .
C13 O5 Mg2 89.15(11) . .
Mg1 O5 Mg2 110.63(6) . .
C20 O6 Mg1 142.93(15) . 1_656
C20 O7 Mg2 125.70(14) . 1_656
C27 O8 Mg2 131.90(13) . 2_556
C27 O9 Mg1 135.69(13) . 1_655
C28 O10 Mg2 143.6(2) . .
Mg2 O11 H11B 124.9 . .
Mg2 O11 H11A 127.9 . .
H11B O11 H11A 103.8 . .
C28 N1 C30 121.5(3) . .
C28 N1 C29 121.3(2) . .
C30 N1 C29 117.0(3) . .
C31 N2 C32 120.5(3) . .
C31 N2 C33 122.4(3) . .
C32 N2 C33 117.1(3) . .
O1 C1 C6 123.27(18) . .
O1 C1 C2 114.78(18) . .
C6 C1 C2 121.9(2) . .
C3 C2 C1 118.75(19) . .
C3 C2 H2 120.6 . .
C1 C2 H2 120.6 . .
C2 C3 O2 115.13(17) . .
C2 C3 C4 121.19(18) . .
O2 C3 C4 123.68(19) . .
C5 C4 C3 118.1(2) . .
C5 C4 H4 121.0 . .
C3 C4 H4 121.0 . .
C4 C5 C6 122.72(19) . .
C4 C5 O3 114.3(2) . .
C6 C5 O3 122.77(18) . .
C5 C6 C1 117.38(18) . .
C5 C6 H6 121.3 . .
C1 C6 H6 121.3 . .
C12 C7 C8 121.5(2) . .
C12 C7 O1 120.6(2) . .
C8 C7 O1 117.8(2) . .
C7 C8 C9 119.0(2) . .
C7 C8 H8 120.5 . .
C9 C8 H8 120.5 . .
C8 C9 C10 120.5(2) . .
C8 C9 H9 119.7 . .
C10 C9 H9 119.7 . .
C11 C10 C9 118.95(19) . .
C11 C10 C13 120.73(18) . .
C9 C10 C13 120.27(19) . .
C12 C11 C10 120.7(2) . .
C12 C11 H11 119.6 . .
C10 C11 H11 119.6 . .
C7 C12 C11 119.2(2) . .
C7 C12 H12 120.4 . .
C11 C12 H12 120.4 . .
O4 C13 O5 120.14(18) . .
O4 C13 C10 119.10(18) . .
O5 C13 C10 120.62(17) . .
O4 C13 Mg2 60.06(10) . .
O5 C13 Mg2 60.53(10) . .
C10 C13 Mg2 169.50(15) . .
C19 C14 C15 121.2(2) . .
C19 C14 O2 120.92(19) . .
C15 C14 O2 117.8(2) . .
C14 C15 C16 119.1(2) . .
C14 C15 H15 120.4 . .
C16 C15 H15 120.4 . .
C15 C16 C17 121.3(2) . .
C15 C16 H16 119.4 . .
C17 C16 H16 119.4 . .
C16 C17 C18 118.5(2) . .
C16 C17 C20 120.38(19) . .
C18 C17 C20 121.11(19) . .
C17 C18 C19 120.7(2) . .
C17 C18 H18 119.6 . .
C19 C18 H18 119.6 . .
C14 C19 C18 119.1(2) . .
C14 C19 H19 120.5 . .
C18 C19 H19 120.5 . .
O6 C20 O7 126.3(2) . .
O6 C20 C17 116.09(19) . .
O7 C20 C17 117.60(18) . .
C22 C21 C26 121.51(19) . .
C22 C21 O3 121.81(19) . .
C26 C21 O3 116.5(2) . .
C21 C22 C23 118.98(19) . .
C21 C22 H22 120.5 . .
C23 C22 H22 120.5 . .
C24 C23 C22 120.7(2) . .
C24 C23 H23 119.6 . .
C22 C23 H23 119.6 . .
C25 C24 C23 118.96(18) . .
C25 C24 C27 120.94(17) . .
C23 C24 C27 120.09(18) . .
C24 C25 C26 121.0(2) . .
C24 C25 H25 119.5 . .
C26 C25 H25 119.5 . .
C21 C26 C25 118.8(2) . .
C21 C26 H26 120.6 . .
C25 C26 H26 120.6 . .
O9 C27 O8 125.77(18) . .
O9 C27 C24 117.72(18) . .
O8 C27 C24 116.51(17) . .
O10 C28 N1 124.6(3) . .
O10 C28 H28 117.7 . .
N1 C28 H28 117.7 . .
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 . .
N1 C30 H30A 109.5 . .
N1 C30 H30B 109.5 . .
H30A C30 H30B 109.5 . .
N1 C30 H30C 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
O12 C31 N2 125.6(3) . .
O12 C31 H31 117.2 . .
N2 C31 H31 117.2 . .
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 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mg1 O6 2.0349(14) 2_557
Mg1 O6 2.0349(14) 1_454
Mg1 O9 2.0575(13) 2_556
Mg1 O9 2.0575(13) 1_455
Mg1 O5 2.1448(14) 2_456
Mg1 O5 2.1448(14) .
Mg1 Mg2 3.5612(8) .
Mg1 Mg2 3.5612(8) 2_456
Mg2 O8 2.0063(16) 2_556
Mg2 O11 2.0239(15) .
Mg2 O7 2.0406(16) 1_454
Mg2 O10 2.0638(19) .
Mg2 O4 2.1754(15) .
Mg2 O5 2.1859(14) .
Mg2 C13 2.510(2) .
O1 C1 1.379(3) .
O1 C7 1.401(2) .
O2 C3 1.383(2) .
O2 C14 1.403(2) .
O3 C5 1.387(2) .
O3 C21 1.396(2) .
O4 C13 1.266(2) .
O5 C13 1.267(2) .
O6 C20 1.251(2) .
O6 Mg1 2.0349(14) 1_656
O7 C20 1.255(2) .
O7 Mg2 2.0406(16) 1_656
O8 C27 1.253(2) .
O8 Mg2 2.0063(16) 2_556
O9 C27 1.251(2) .
O9 Mg1 2.0575(13) 1_655
O10 C28 1.223(3) .
O11 H11B 0.8426 .
O11 H11A 0.8662 .
O12 C31 1.222(3) .
N1 C28 1.314(3) .
N1 C30 1.430(4) .
N1 C29 1.451(3) .
N2 C31 1.327(4) .
N2 C32 1.446(3) .
N2 C33 1.447(4) .
C1 C6 1.383(3) .
C1 C2 1.384(3) .
C2 C3 1.381(3) .
C2 H2 0.9300 .
C3 C4 1.386(3) .
C4 C5 1.379(3) .
C4 H4 0.9300 .
C5 C6 1.381(3) .
C6 H6 0.9300 .
C7 C12 1.372(3) .
C7 C8 1.372(3) .
C8 C9 1.388(3) .
C8 H8 0.9300 .
C9 C10 1.388(3) .
C9 H9 0.9300 .
C10 C11 1.387(3) .
C10 C13 1.495(3) .
C11 C12 1.380(3) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C14 C19 1.371(3) .
C14 C15 1.373(3) .
C15 C16 1.377(3) .
C15 H15 0.9300 .
C16 C17 1.383(3) .
C16 H16 0.9300 .
C17 C18 1.384(3) .
C17 C20 1.509(3) .
C18 C19 1.390(3) .
C18 H18 0.9300 .
C19 H19 0.9300 .
C21 C22 1.369(3) .
C21 C26 1.378(3) .
C22 C23 1.384(3) .
C22 H22 0.9300 .
C23 C24 1.383(3) .
C23 H23 0.9300 .
C24 C25 1.379(3) .
C24 C27 1.508(3) .
C25 C26 1.381(3) .
C25 H25 0.9300 .
C26 H26 0.9300 .
C28 H28 0.9300 .
C29 H29A 0.9600 .
C29 H29B 0.9600 .
C29 H29C 0.9600 .
C30 H30A 0.9600 .
C30 H30B 0.9600 .
C30 H30C 0.9600 .
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 .
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 O8 94.36(7) 2_557 2_556
O6 Mg1 Mg2 O8 -85.64(7) 1_454 2_556
O9 Mg1 Mg2 O8 16.21(7) 2_556 2_556
O9 Mg1 Mg2 O8 -163.79(7) 1_455 2_556
O5 Mg1 Mg2 O8 -34.71(9) 2_456 2_556
O5 Mg1 Mg2 O8 145.29(9) . 2_556
O6 Mg1 Mg2 O11 166.04(17) 2_557 .
O6 Mg1 Mg2 O11 -13.96(17) 1_454 .
O9 Mg1 Mg2 O11 87.90(17) 2_556 .
O9 Mg1 Mg2 O11 -92.10(17) 1_455 .
O5 Mg1 Mg2 O11 36.97(18) 2_456 .
O5 Mg1 Mg2 O11 -143.03(18) . .
O6 Mg1 Mg2 O7 -170.13(6) 2_557 1_454
O6 Mg1 Mg2 O7 9.87(6) 1_454 1_454
O9 Mg1 Mg2 O7 111.73(7) 2_556 1_454
O9 Mg1 Mg2 O7 -68.27(7) 1_455 1_454
O5 Mg1 Mg2 O7 60.80(8) 2_456 1_454
O5 Mg1 Mg2 O7 -119.20(8) . 1_454
O6 Mg1 Mg2 O10 9.99(7) 2_557 .
O6 Mg1 Mg2 O10 -170.01(7) 1_454 .
O9 Mg1 Mg2 O10 -68.15(7) 2_556 .
O9 Mg1 Mg2 O10 111.85(7) 1_455 .
O5 Mg1 Mg2 O10 -119.08(9) 2_456 .
O5 Mg1 Mg2 O10 60.92(9) . .
O6 Mg1 Mg2 O4 -74.27(6) 2_557 .
O6 Mg1 Mg2 O4 105.73(6) 1_454 .
O9 Mg1 Mg2 O4 -152.42(7) 2_556 .
O9 Mg1 Mg2 O4 27.58(7) 1_455 .
O5 Mg1 Mg2 O4 156.66(8) 2_456 .
O5 Mg1 Mg2 O4 -23.34(8) . .
O6 Mg1 Mg2 O5 -50.93(8) 2_557 .
O6 Mg1 Mg2 O5 129.07(8) 1_454 .
O9 Mg1 Mg2 O5 -129.08(8) 2_556 .
O9 Mg1 Mg2 O5 50.92(8) 1_455 .
O5 Mg1 Mg2 O5 180.0 2_456 .
O6 Mg1 Mg2 C13 -63.50(7) 2_557 .
O6 Mg1 Mg2 C13 116.50(7) 1_454 .
O9 Mg1 Mg2 C13 -141.65(7) 2_556 .
O9 Mg1 Mg2 C13 38.35(7) 1_455 .
O5 Mg1 Mg2 C13 167.43(8) 2_456 .
O5 Mg1 Mg2 C13 -12.57(8) . .
O8 Mg2 O4 C13 -14.3(3) 2_556 .
O11 Mg2 O4 C13 -177.01(13) . .
O7 Mg2 O4 C13 94.67(13) 1_454 .
O10 Mg2 O4 C13 -85.15(13) . .
O5 Mg2 O4 C13 4.44(11) . .
Mg1 Mg2 O4 C13 19.32(12) . .
O6 Mg1 O5 C13 -96.1(3) 2_557 .
O6 Mg1 O5 C13 83.9(3) 1_454 .
O9 Mg1 O5 C13 174.9(3) 2_556 .
O9 Mg1 O5 C13 -5.1(3) 1_455 .
Mg2 Mg1 O5 C13 129.0(3) . .
Mg2 Mg1 O5 C13 -51.0(3) 2_456 .
O6 Mg1 O5 Mg2 134.91(7) 2_557 .
O6 Mg1 O5 Mg2 -45.09(7) 1_454 .
O9 Mg1 O5 Mg2 45.97(7) 2_556 .
O9 Mg1 O5 Mg2 -134.03(7) 1_455 .
Mg2 Mg1 O5 Mg2 180.0 2_456 .
O8 Mg2 O5 C13 169.21(12) 2_556 .
O11 Mg2 O5 C13 -8.3(2) . .
O7 Mg2 O5 C13 -99.63(12) 1_454 .
O10 Mg2 O5 C13 80.56(13) . .
O4 Mg2 O5 C13 -4.44(11) . .
Mg1 Mg2 O5 C13 -157.36(15) . .
O8 Mg2 O5 Mg1 -33.43(8) 2_556 .
O11 Mg2 O5 Mg1 149.08(16) . .
O7 Mg2 O5 Mg1 57.73(7) 1_454 .
O10 Mg2 O5 Mg1 -122.08(8) . .
O4 Mg2 O5 Mg1 152.92(9) . .
C13 Mg2 O5 Mg1 157.36(15) . .
O8 Mg2 O10 C28 144.1(3) 2_556 .
O11 Mg2 O10 C28 42.8(3) . .
O4 Mg2 O10 C28 -54.5(3) . .
O5 Mg2 O10 C28 -115.2(3) . .
C13 Mg2 O10 C28 -85.0(3) . .
Mg1 Mg2 O10 C28 -144.7(3) . .
C7 O1 C1 C6 -23.0(3) . .
C7 O1 C1 C2 160.2(2) . .
O1 C1 C2 C3 175.6(2) . .
C6 C1 C2 C3 -1.3(3) . .
C1 C2 C3 O2 -179.92(19) . .
C1 C2 C3 C4 0.4(3) . .
C14 O2 C3 C2 161.84(19) . .
C14 O2 C3 C4 -18.5(3) . .
C2 C3 C4 C5 0.8(3) . .
O2 C3 C4 C5 -178.8(2) . .
C3 C4 C5 C6 -1.2(3) . .
C3 C4 C5 O3 174.01(18) . .
C21 O3 C5 C4 148.7(2) . .
C21 O3 C5 C6 -36.1(3) . .
C4 C5 C6 C1 0.4(3) . .
O3 C5 C6 C1 -174.44(19) . .
O1 C1 C6 C5 -175.7(2) . .
C2 C1 C6 C5 0.9(3) . .
C1 O1 C7 C12 -68.3(3) . .
C1 O1 C7 C8 114.6(2) . .
C12 C7 C8 C9 -1.8(4) . .
O1 C7 C8 C9 175.3(2) . .
C7 C8 C9 C10 1.5(4) . .
C8 C9 C10 C11 -0.3(3) . .
C8 C9 C10 C13 177.1(2) . .
C9 C10 C11 C12 -0.6(3) . .
C13 C10 C11 C12 -178.0(2) . .
C8 C7 C12 C11 1.0(4) . .
O1 C7 C12 C11 -176.1(2) . .
C10 C11 C12 C7 0.3(4) . .
Mg2 O4 C13 O5 -7.72(19) . .
Mg2 O4 C13 C10 167.97(17) . .
Mg1 O5 C13 O4 -125.6(2) . .
Mg2 O5 C13 O4 7.69(19) . .
Mg1 O5 C13 C10 58.8(4) . .
Mg2 O5 C13 C10 -167.94(17) . .
Mg1 O5 C13 Mg2 -133.3(3) . .
C11 C10 C13 O4 6.1(3) . .
C9 C10 C13 O4 -171.2(2) . .
C11 C10 C13 O5 -178.20(19) . .
C9 C10 C13 O5 4.5(3) . .
C11 C10 C13 Mg2 88.6(8) . .
C9 C10 C13 Mg2 -88.7(8) . .
O8 Mg2 C13 O4 173.70(12) 2_556 .
O11 Mg2 C13 O4 3.75(16) . .
O7 Mg2 C13 O4 -89.05(12) 1_454 .
O10 Mg2 C13 O4 91.17(13) . .
O5 Mg2 C13 O4 -172.33(19) . .
Mg1 Mg2 C13 O4 -158.26(13) . .
O8 Mg2 C13 O5 -13.97(16) 2_556 .
O11 Mg2 C13 O5 176.08(11) . .
O7 Mg2 C13 O5 83.28(12) 1_454 .
O10 Mg2 C13 O5 -96.50(13) . .
O4 Mg2 C13 O5 172.33(19) . .
Mg1 Mg2 C13 O5 14.06(9) . .
O8 Mg2 C13 C10 85.3(8) 2_556 .
O11 Mg2 C13 C10 -84.7(8) . .
O7 Mg2 C13 C10 -177.5(8) 1_454 .
O10 Mg2 C13 C10 2.8(8) . .
O4 Mg2 C13 C10 -88.4(8) . .
O5 Mg2 C13 C10 99.3(8) . .
Mg1 Mg2 C13 C10 113.3(8) . .
C3 O2 C14 C19 79.5(3) . .
C3 O2 C14 C15 -103.0(2) . .
C19 C14 C15 C16 -2.3(3) . .
O2 C14 C15 C16 -179.84(19) . .
C14 C15 C16 C17 -0.8(4) . .
C15 C16 C17 C18 2.4(3) . .
C15 C16 C17 C20 -175.6(2) . .
C16 C17 C18 C19 -1.1(3) . .
C20 C17 C18 C19 176.94(19) . .
C15 C14 C19 C18 3.6(3) . .
O2 C14 C19 C18 -178.94(18) . .
C17 C18 C19 C14 -1.9(3) . .
Mg1 O6 C20 O7 -6.7(4) 1_656 .
Mg1 O6 C20 C17 172.25(14) 1_656 .
Mg2 O7 C20 O6 24.9(3) 1_656 .
Mg2 O7 C20 C17 -154.05(13) 1_656 .
C16 C17 C20 O6 0.4(3) . .
C18 C17 C20 O6 -177.62(19) . .
C16 C17 C20 O7 179.37(19) . .
C18 C17 C20 O7 1.4(3) . .
C5 O3 C21 C22 -49.2(3) . .
C5 O3 C21 C26 135.3(2) . .
C26 C21 C22 C23 -0.8(4) . .
O3 C21 C22 C23 -176.1(2) . .
C21 C22 C23 C24 -0.1(4) . .
C22 C23 C24 C25 1.0(3) . .
C22 C23 C24 C27 -178.7(2) . .
C23 C24 C25 C26 -1.0(4) . .
C27 C24 C25 C26 178.6(2) . .
C22 C21 C26 C25 0.7(4) . .
O3 C21 C26 C25 176.3(2) . .
C24 C25 C26 C21 0.2(4) . .
Mg1 O9 C27 O8 -19.5(4) 1_655 .
Mg1 O9 C27 C24 160.86(15) 1_655 .
Mg2 O8 C27 O9 -14.7(3) 2_556 .
Mg2 O8 C27 C24 164.93(14) 2_556 .
C25 C24 C27 O9 -6.9(3) . .
C23 C24 C27 O9 172.8(2) . .
C25 C24 C27 O8 173.4(2) . .
C23 C24 C27 O8 -6.9(3) . .
Mg2 O10 C28 N1 134.4(3) . .
C30 N1 C28 O10 -3.1(4) . .
C29 N1 C28 O10 -178.5(2) . .
C32 N2 C31 O12 -0.3(5) . .
C33 N2 C31 O12 179.4(3) . .
