# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_SION7_T100
_database_code_depnum_ccdc_archive 'CCDC 1897075'
loop_
_audit_author_name
_audit_author_address
'Andrzej Gladysiak'
;Ecole polytechnique federale de Lausanne
Switzerland
;
_audit_update_record             
;
2019-02-13 deposited with the CCDC.	2019-05-14 downloaded from the CCDC.
;
_audit_creation_date             2019-02-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C88 H48 Mg3 O20'
_chemical_formula_sum            'C106 H96 Mg3 N6 O26'
_chemical_formula_weight         1942.81
_chemical_melting_point          ?
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'
O O 0.0106 0.0060 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.2723(4)
_cell_length_b                   14.4121(5)
_cell_length_c                   15.9112(5)
_cell_angle_alpha                81.410(3)
_cell_angle_beta                 77.802(3)
_cell_angle_gamma                77.284(3)
_cell_volume                     2450.19(15)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    7652
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      31.9960
_cell_measurement_theta_min      2.0640
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.980
_exptl_absorpt_coefficient_mu    0.112
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95437
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1018
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0176
_diffrn_reflns_av_unetI/netI     0.0311
_diffrn_reflns_Laue_measured_fraction_full 0.751
_diffrn_reflns_Laue_measured_fraction_max 0.569
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18468
_diffrn_reflns_point_group_measured_fraction_full 0.751
_diffrn_reflns_point_group_measured_fraction_max 0.569
_diffrn_reflns_theta_full        25.374
_diffrn_reflns_theta_max         31.973
_diffrn_reflns_theta_min         2.077
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            PILATUS2M
_diffrn_measured_fraction_theta_full 0.751
_diffrn_measured_fraction_theta_max 0.569
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      0.00 360.00   1.00    1.00    --    0.00   0.00   0.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  PILATUS@SNBL
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0144149000
_diffrn_orient_matrix_UB_12      0.0012335000
_diffrn_orient_matrix_UB_13      0.0413751000
_diffrn_orient_matrix_UB_21      -0.0463595000
_diffrn_orient_matrix_UB_22      -0.0272203000
_diffrn_orient_matrix_UB_23      0.0198156000
_diffrn_orient_matrix_UB_31      0.0448465000
_diffrn_orient_matrix_UB_32      -0.0432287000
_diffrn_orient_matrix_UB_33      -0.0054067000
_diffrn_radiation_monochromator  'Si (111)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7142
_diffrn_source                   
'European Synchrotron Radiation Facility, BM01 beamline'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8956
_reflns_number_total             9526
_reflns_odcompleteness_completeness 56.98
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.088
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         9526
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0726
_refine_ls_R_factor_gt           0.0701
_refine_ls_restrained_S_all      1.086
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1124P)²+2.7792P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2070
_refine_ls_wR_factor_ref         0.2105
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained planarity
 C51, C52, C53, C54, C55, C56
 with sigma of 0.1
 C31, C32, C33, C34, C35, C36
 with sigma of 0.1
3.a Rotating group:
 O2(H2A,H2B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C7(H7), C9(H9), C10(H10), C22(H22), C23(H23),
 C25(H25), C26(H26), C32(H32), C33(H33), C35(H35), C36(H36), C42(H42), C43(H43),
  C45(H45), C46(H46), C52(H52), C53(H53), C55(H55), C56(H56)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
C1 C 0.4786(2) 0.68251(18) 0.48291(13) 0.0189(6) Uani 1 1 d . . . . .
C2 C 0.4246(2) 0.7204(2) 0.56084(13) 0.0230(5) Uani 1 1 d . . . . .
H2 H 0.358372 0.774129 0.561401 0.028 Uiso 1 1 calc R . . . .
C3 C 0.4649(2) 0.68178(19) 0.63788(13) 0.0193(5) Uani 1 1 d . . . . .
C4 C 0.6068(3) 0.5596(2) 0.71608(14) 0.0259(6) Uani 1 1 d . . . . .
H4 H 0.566525 0.583269 0.769588 0.031 Uiso 1 1 calc R . . . .
C5 C 0.7043(2) 0.4882(2) 0.71514(13) 0.0234(6) Uani 1 1 d . . . . .
H5 H 0.731702 0.462519 0.767878 0.028 Uiso 1 1 calc R . . . .
C6 C 0.8792(2) 0.3804(2) 0.63261(13) 0.0235(6) Uani 1 1 d . . . . .
C7 C 0.9401(2) 0.3486(2) 0.55338(14) 0.0225(5) Uani 1 1 d . . . . .
H7 H 1.016444 0.304164 0.551191 0.027 Uiso 1 1 calc R . . . .
C8 C 0.8939(2) 0.37902(19) 0.47723(13) 0.0214(6) Uani 1 1 d . . . . .
C9 C 0.7294(2) 0.48218(19) 0.40414(13) 0.0208(6) Uani 1 1 d . . . . .
H9 H 0.764238 0.453470 0.352170 0.025 Uiso 1 1 calc R . . . .
C10 C 0.6306(2) 0.55419(19) 0.40504(13) 0.0210(6) Uani 1 1 d . . . . .
H10 H 0.597129 0.574544 0.353828 0.025 Uiso 1 1 calc R . . . .
C11 C 0.5735(2) 0.60182(18) 0.48209(12) 0.0177(5) Uani 1 1 d . . . . .
C12 C 0.5602(2) 0.6024(2) 0.63864(13) 0.0220(6) Uani 1 1 d . . . . .
C13 C 0.7698(2) 0.44857(19) 0.63622(13) 0.0196(5) Uani 1 1 d . . . . .
C14 C 0.7836(2) 0.44757(18) 0.47924(12) 0.0178(5) Uani 1 1 d . . . . .
C15 C 0.6186(2) 0.56124(18) 0.56015(13) 0.0189(5) Uani 1 1 d . . . . .
C16 C 0.7220(2) 0.48543(19) 0.55885(12) 0.0203(6) Uani 1 1 d . . . . .
C20 C 0.3629(2) 0.91500(19) 0.16879(13) 0.0215(5) Uani 1 1 d . . . . .
C21 C 0.3890(2) 0.84957(19) 0.24988(12) 0.0215(5) Uani 1 1 d . . . . .
C22 C 0.5112(2) 0.8193(2) 0.26077(14) 0.0261(6) Uani 1 1 d . . . . .
H22 H 0.575938 0.836873 0.216607 0.031 Uiso 1 1 calc R . . . .
C23 C 0.5393(2) 0.7637(2) 0.33522(14) 0.0241(6) Uani 1 1 d . . . . .
H23 H 0.623254 0.742825 0.341699 0.029 Uiso 1 1 calc R . . . .
C24 C 0.4441(2) 0.73808(18) 0.40150(12) 0.0190(5) Uani 1 1 d . . . . .
C25 C 0.3223(2) 0.7686(2) 0.39031(13) 0.0251(6) Uani 1 1 d . . . . .
H25 H 0.257091 0.751482 0.434287 0.030 Uiso 1 1 calc R . . . .
C26 C 0.2955(2) 0.82432(19) 0.31488(14) 0.0224(5) Uani 1 1 d . . . . .
H26 H 0.211745 0.845257 0.307977 0.027 Uiso 1 1 calc R . . . .
C30 C 0.3205(2) 0.90048(18) 0.93478(13) 0.0191(5) Uani 1 1 d . . . . .
C31 C 0.3486(2) 0.84380(19) 0.85787(13) 0.0213(5) Uani 1 1 d . . . . .
C32 C 0.2606(2) 0.8096(2) 0.82798(16) 0.0270(6) Uani 1 1 d . . . . .
H32 H 0.176125 0.822656 0.855307 0.032 Uiso 1 1 calc R . . . .
C33 C 0.2980(3) 0.7554(2) 0.75678(16) 0.0295(6) Uani 1 1 d . . . . .
H33 H 0.237677 0.731784 0.736988 0.035 Uiso 1 1 calc R . . . .
C34 C 0.4200(2) 0.73563(19) 0.71492(13) 0.0208(5) Uani 1 1 d . . . . .
C35 C 0.5060(3) 0.7706(3) 0.74587(19) 0.0422(9) Uani 1 1 d . . . . .
H35 H 0.590613 0.757334 0.718913 0.051 Uiso 1 1 calc R . . . .
C36 C 0.4702(3) 0.8253(3) 0.81621(19) 0.0391(8) Uani 1 1 d . . . . .
H36 H 0.530416 0.849788 0.835290 0.047 Uiso 1 1 calc R . . . .
C40 C 1.1334(2) 0.20037(18) 0.91220(12) 0.0177(5) Uani 1 1 d . . . . .
C41 C 1.0609(2) 0.25271(19) 0.84497(13) 0.0209(5) Uani 1 1 d . . . . .
C42 C 1.1210(2) 0.30403(19) 0.77327(14) 0.0216(5) Uani 1 1 d . . . . .
H42 H 1.203854 0.310142 0.770948 0.026 Uiso 1 1 calc R . . . .
C43 C 1.0611(2) 0.3462(2) 0.70545(14) 0.0263(6) Uani 1 1 d . . . . .
H43 H 1.104028 0.379085 0.656229 0.032 Uiso 1 1 calc R . . . .
C44 C 0.9378(2) 0.34052(18) 0.70903(13) 0.0192(5) Uani 1 1 d . . . . .
C45 C 0.8764(2) 0.29220(19) 0.78257(13) 0.0230(6) Uani 1 1 d . . . . .
H45 H 0.791515 0.290482 0.787124 0.028 Uiso 1 1 calc R . . . .
C46 C 0.9381(2) 0.24655(19) 0.84924(13) 0.0217(5) Uani 1 1 d . . . . .
H46 H 0.896572 0.211332 0.897465 0.026 Uiso 1 1 calc R . . . .
C50 C 1.1580(2) 0.1871(2) 0.17749(14) 0.0234(6) Uani 1 1 d . . . . .
C51 C 1.0891(2) 0.2391(2) 0.25403(13) 0.0232(6) Uani 1 1 d . . . . .
C52 C 1.1224(3) 0.3196(3) 0.27258(19) 0.0470(9) Uani 1 1 d . . . . .
H52 H 1.189411 0.343687 0.235792 0.056 Uiso 1 1 calc R . . . .
C53 C 1.0591(3) 0.3653(3) 0.34403(19) 0.0454(9) Uani 1 1 d . . . . .
H53 H 1.084345 0.419788 0.356181 0.054 Uiso 1 1 calc R . . . .
C54 C 0.9600(2) 0.3331(2) 0.39808(13) 0.0221(5) Uani 1 1 d . . . . .
C55 C 0.9280(3) 0.2526(3) 0.38002(19) 0.0417(8) Uani 1 1 d . . . . .
H55 H 0.861215 0.228375 0.417097 0.050 Uiso 1 1 calc R . . . .
C56 C 0.9916(3) 0.2058(2) 0.30837(18) 0.0378(8) Uani 1 1 d . . . . .
H56 H 0.967450 0.150438 0.296930 0.045 Uiso 1 1 calc R . . . .
Mg1 Mg 0.500000 1.000000 0.000000 0.0162(3) Uani 1 2 d S T P . .
Mg2 Mg 1.17246(7) 0.03191(6) 0.06343(4) 0.0168(2) Uani 1 1 d . . . . .
O1 O 0.66824(15) 0.90439(13) -0.02039(9) 0.0182(4) Uani 1 1 d . . . . .
O2 O 1.00317(15) -0.00839(13) 0.09855(9) 0.0194(4) Uani 1 1 d . . . . .
H2A H 0.983321 -0.023224 0.155248 0.029 Uiso 1 1 d GR . . . .
H2B H 1.001543 -0.059363 0.073709 0.029 Uiso 1 1 d GR . . . .
O21 O 0.45634(16) 0.94444(15) 0.12321(10) 0.0276(4) Uani 1 1 d . . . . .
O22 O 0.25520(15) 0.93359(14) 0.15353(9) 0.0226(4) Uani 1 1 d . . . . .
O31 O 0.21118(15) 0.93593(13) 0.96621(9) 0.0213(4) Uani 1 1 d . . . . .
O32 O 0.41260(17) 0.90871(15) 0.96252(11) 0.0275(4) Uani 1 1 d . . . . .
O41 O 1.23704(17) 0.22086(15) 0.90792(11) 0.0299(5) Uani 1 1 d . . . . .
O42 O 1.08846(15) 0.13741(13) 0.96714(9) 0.0211(4) Uani 1 1 d . . . . .
O51 O 1.26316(18) 0.20490(18) 0.14374(13) 0.0389(6) Uani 1 1 d . . . . .
O52 O 1.10706(16) 0.12864(13) 0.15379(10) 0.0215(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
C1 C2 1.394(3) . ?
C1 C11 1.396(4) . ?
C1 C24 1.495(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.392(3) . ?
C3 C12 1.386(4) . ?
C3 C34 1.487(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.329(4) . ?
C4 C12 1.442(3) . ?
C5 H5 0.9500 . ?
C5 C13 1.444(3) . ?
C6 C7 1.393(3) . ?
C6 C13 1.394(4) . ?
C6 C44 1.486(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.392(3) . ?
C8 C14 1.406(4) . ?
C8 C54 1.488(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.344(4) . ?
C9 C14 1.430(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.453(3) . ?
C11 C15 1.436(3) . ?
C12 C15 1.431(3) . ?
C13 C16 1.431(3) . ?
C14 C16 1.433(3) . ?
C15 C16 1.410(4) . ?
C20 C21 1.521(3) . ?
C20 O21 1.264(3) . ?
C20 O22 1.252(3) . ?
C21 C22 1.390(3) . ?
C21 C26 1.382(3) . ?
C22 H22 0.9500 . ?
C22 C23 1.381(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.407(3) . ?
C24 C25 1.387(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.391(3) . ?
C26 H26 0.9500 . ?
C30 C31 1.512(3) . ?
C30 O31 1.252(3) . ?
C30 O32 1.245(3) . ?
C31 C32 1.392(3) . ?
C31 C36 1.377(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.410(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.383(4) . ?
C34 C35 1.388(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.403(4) . ?
C36 H36 0.9500 . ?
C40 C41 1.496(3) . ?
C40 O41 1.252(3) . ?
C40 O42 1.274(2) . ?
C41 C42 1.396(3) . ?
C41 C46 1.393(3) . ?
C42 H42 0.9500 . ?
C42 C43 1.386(3) . ?
C43 H43 0.9500 . ?
C43 C44 1.399(3) . ?
C44 C45 1.400(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.394(3) . ?
C46 H46 0.9500 . ?
C50 C51 1.505(3) . ?
C50 O51 1.258(3) . ?
C50 O52 1.257(3) . ?
C51 C52 1.383(4) . ?
C51 C56 1.376(3) . ?
C52 H52 0.9500 . ?
C52 C53 1.382(4) . ?
C53 H53 0.9500 . ?
C53 C54 1.380(3) . ?
C54 C55 1.374(4) . ?
C55 H55 0.9500 . ?
C55 C56 1.393(4) . ?
C56 H56 0.9500 . ?
Mg1 Mg2 3.5607(7) 2_765 ?
Mg1 Mg2 3.5607(7) 1_465 ?
Mg1 O1 2.0793(18) . ?
Mg1 O1 2.0793(18) 2_675 ?
Mg1 O21 2.0059(15) . ?
Mg1 O21 2.0059(15) 2_675 ?
Mg1 O32 2.0274(17) 2_676 ?
Mg1 O32 2.0274(17) 1_554 ?
Mg2 O1 2.1341(16) 2_765 ?
Mg2 O2 2.0571(16) . ?
Mg2 O22 2.0760(18) 1_645 ?
Mg2 O31 2.1412(18) 1_644 ?
Mg2 O42 2.1998(18) 1_554 ?
Mg2 O52 2.0621(19) . ?
O2 H2A 0.8875 . ?
O2 H2B 0.8899 . ?

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
C2 C1 C11 119.3(2) . . ?
C2 C1 C24 118.0(2) . . ?
C11 C1 C24 122.1(2) . . ?
C1 C2 H2 119.0 . . ?
C3 C2 C1 122.0(3) . . ?
C3 C2 H2 119.0 . . ?
C2 C3 C34 119.1(2) . . ?
C12 C3 C2 119.9(2) . . ?
C12 C3 C34 120.20(19) . . ?
C5 C4 H4 118.9 . . ?
C5 C4 C12 122.2(2) . . ?
C12 C4 H4 118.9 . . ?
C4 C5 H5 119.1 . . ?
C4 C5 C13 121.8(2) . . ?
C13 C5 H5 119.1 . . ?
C7 C6 C44 117.1(2) . . ?
C13 C6 C7 119.3(2) . . ?
C13 C6 C44 123.6(2) . . ?
C6 C7 H7 118.6 . . ?
C8 C7 C6 122.8(3) . . ?
C8 C7 H7 118.6 . . ?
C7 C8 C14 119.0(2) . . ?
C7 C8 C54 118.2(2) . . ?
C14 C8 C54 122.70(19) . . ?
C10 C9 H9 119.1 . . ?
C10 C9 C14 121.8(2) . . ?
C14 C9 H9 119.1 . . ?
C9 C10 H10 119.0 . . ?
C9 C10 C11 121.9(2) . . ?
C11 C10 H10 119.0 . . ?
C1 C11 C10 123.24(19) . . ?
C1 C11 C15 120.1(2) . . ?
C15 C11 C10 116.7(2) . . ?
C3 C12 C4 122.6(2) . . ?
C3 C12 C15 120.1(2) . . ?
C15 C12 C4 117.3(3) . . ?
C6 C13 C5 122.5(2) . . ?
C6 C13 C16 119.9(2) . . ?
C16 C13 C5 117.5(2) . . ?
C8 C14 C9 122.5(2) . . ?
C8 C14 C16 119.60(19) . . ?
C9 C14 C16 117.9(2) . . ?
C12 C15 C11 118.6(2) . . ?
C16 C15 C11 120.8(2) . . ?
C16 C15 C12 120.6(2) . . ?
C13 C16 C14 119.3(2) . . ?
C15 C16 C13 120.3(2) . . ?
C15 C16 C14 120.27(19) . . ?
O21 C20 C21 114.3(2) . . ?
O22 C20 C21 118.65(18) . . ?
O22 C20 O21 127.0(2) . . ?
C22 C21 C20 118.33(19) . . ?
C26 C21 C20 122.3(2) . . ?
C26 C21 C22 119.2(2) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.6(2) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.2(2) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 C1 118.3(2) . . ?
C25 C24 C1 122.71(19) . . ?
C25 C24 C23 118.9(2) . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.18(19) . . ?
C26 C25 H25 119.9 . . ?
C21 C26 C25 120.9(2) . . ?
C21 C26 H26 119.6 . . ?
C25 C26 H26 119.6 . . ?
O31 C30 C31 120.64(19) . . ?
O32 C30 C31 115.2(2) . . ?
O32 C30 O31 124.2(2) . . ?
C32 C31 C30 124.3(2) . . ?
C36 C31 C30 116.5(2) . . ?
C36 C31 C32 119.2(2) . . ?
C31 C32 H32 120.3 . . ?
C31 C32 C33 119.4(2) . . ?
C33 C32 H32 120.3 . . ?
C32 C33 H33 119.0 . . ?
C34 C33 C32 121.9(2) . . ?
C34 C33 H33 119.0 . . ?
C33 C34 C3 124.7(2) . . ?
C33 C34 C35 117.6(2) . . ?
C35 C34 C3 117.8(2) . . ?
C34 C35 H35 119.4 . . ?
C34 C35 C36 121.3(2) . . ?
C36 C35 H35 119.4 . . ?
C31 C36 C35 120.7(2) . . ?
C31 C36 H36 119.7 . . ?
C35 C36 H36 119.7 . . ?
O41 C40 C41 116.15(18) . . ?
O41 C40 O42 125.0(2) . . ?
O42 C40 C41 118.83(18) . . ?
C42 C41 C40 118.6(2) . . ?
C46 C41 C40 121.89(18) . . ?
C46 C41 C42 119.4(2) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 C41 120.7(2) . . ?
C43 C42 H42 119.6 . . ?
C42 C43 H43 119.8 . . ?
C42 C43 C44 120.39(19) . . ?
C44 C43 H43 119.8 . . ?
C43 C44 C6 118.98(18) . . ?
C45 C44 C6 122.28(19) . . ?
C45 C44 C43 118.6(2) . . ?
C44 C45 H45 119.5 . . ?
C46 C45 C44 120.9(2) . . ?
C46 C45 H45 119.5 . . ?
C41 C46 C45 119.84(19) . . ?
C41 C46 H46 120.1 . . ?
C45 C46 H46 120.1 . . ?
O51 C50 C51 116.7(2) . . ?
O52 C50 C51 117.62(19) . . ?
O52 C50 O51 125.7(2) . . ?
C52 C51 C50 121.7(2) . . ?
C56 C51 C50 119.9(2) . . ?
C56 C51 C52 118.4(2) . . ?
C51 C52 H52 119.6 . . ?
C53 C52 C51 120.7(2) . . ?
C53 C52 H52 119.6 . . ?
C52 C53 H53 119.4 . . ?
C52 C53 C54 121.2(3) . . ?
C54 C53 H53 119.4 . . ?
C53 C54 C8 122.0(2) . . ?
C55 C54 C8 119.9(2) . . ?
C55 C54 C53 118.0(2) . . ?
C54 C55 H55 119.4 . . ?
C54 C55 C56 121.2(2) . . ?
C56 C55 H55 119.4 . . ?
C51 C56 C55 120.5(2) . . ?
C51 C56 H56 119.8 . . ?
C55 C56 H56 119.8 . . ?
Mg2 Mg1 Mg2 180.00(3) 1_465 2_765 ?
O1 Mg1 Mg2 147.21(4) . 1_465 ?
O1 Mg1 Mg2 32.79(4) . 2_765 ?
O1 Mg1 Mg2 147.21(4) 2_675 2_765 ?
O1 Mg1 Mg2 32.79(4) 2_675 1_465 ?
O1 Mg1 O1 180.0 2_675 . ?
O21 Mg1 Mg2 70.30(5) 2_675 2_765 ?
O21 Mg1 Mg2 109.70(5) 2_675 1_465 ?
O21 Mg1 Mg2 70.30(5) . 1_465 ?
O21 Mg1 Mg2 109.70(5) . 2_765 ?
O21 Mg1 O1 87.30(7) 2_675 . ?
O21 Mg1 O1 87.30(7) . 2_675 ?
O21 Mg1 O1 92.70(7) 2_675 2_675 ?
O21 Mg1 O1 92.70(7) . . ?
O21 Mg1 O21 180.0 . 2_675 ?
O21 Mg1 O32 89.64(7) . 1_554 ?
O21 Mg1 O32 89.64(7) 2_675 2_676 ?
O21 Mg1 O32 90.36(7) 2_675 1_554 ?
O21 Mg1 O32 90.36(7) . 2_676 ?
O32 Mg1 Mg2 118.24(6) 1_554 2_765 ?
O32 Mg1 Mg2 118.24(6) 2_676 1_465 ?
O32 Mg1 Mg2 61.76(6) 1_554 1_465 ?
O32 Mg1 Mg2 61.76(6) 2_676 2_765 ?
O32 Mg1 O1 91.32(7) 1_554 . ?
O32 Mg1 O1 88.68(7) 1_554 2_675 ?
O32 Mg1 O1 91.32(7) 2_676 2_675 ?
O32 Mg1 O1 88.68(7) 2_676 . ?
O32 Mg1 O32 180.00(9) 2_676 1_554 ?
O1 Mg2 Mg1 31.85(5) 2_765 1_645 ?
O1 Mg2 O31 97.62(7) 2_765 1_644 ?
O1 Mg2 O42 85.79(6) 2_765 1_554 ?
O2 Mg2 Mg1 156.74(6) . 1_645 ?
O2 Mg2 O1 170.80(8) . 2_765 ?
O2 Mg2 O22 95.24(7) . 1_645 ?
O2 Mg2 O31 85.76(7) . 1_644 ?
O2 Mg2 O42 86.00(7) . 1_554 ?
O2 Mg2 O52 86.83(7) . . ?
O22 Mg2 Mg1 70.75(5) 1_645 1_645 ?
O22 Mg2 O1 92.96(7) 1_645 2_765 ?
O22 Mg2 O31 95.32(8) 1_645 1_644 ?
O22 Mg2 O42 178.76(7) 1_645 1_554 ?
O31 Mg2 Mg1 77.46(5) 1_644 1_645 ?
O31 Mg2 O42 84.87(7) 1_644 1_554 ?
O42 Mg2 Mg1 108.11(5) 1_554 1_645 ?
O52 Mg2 Mg1 111.05(5) . 1_645 ?
O52 Mg2 O1 88.96(7) . 2_765 ?
O52 Mg2 O22 90.42(7) . 1_645 ?
O52 Mg2 O31 171.02(7) . 1_644 ?
O52 Mg2 O42 89.54(7) . 1_554 ?
Mg1 O1 Mg2 115.35(8) . 2_765 ?
Mg2 O2 H2A 112.1 . . ?
Mg2 O2 H2B 111.9 . . ?
H2A O2 H2B 106.9 . . ?
C20 O21 Mg1 134.89(15) . . ?
C20 O22 Mg2 131.83(14) . 1_465 ?
C30 O31 Mg2 120.63(14) . 1_466 ?
C30 O32 Mg1 145.8(2) . 1_556 ?
C40 O42 Mg2 130.62(15) . 1_556 ?
C50 O52 Mg2 131.19(16) . . ?

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
C1 C2 C3 C12 -1.0(3) . . . . ?
C1 C2 C3 C34 168.8(2) . . . . ?
C1 C11 C15 C12 3.0(3) . . . . ?
C1 C11 C15 C16 -173.98(19) . . . . ?
C1 C24 C25 C26 176.7(2) . . . . ?
C2 C1 C11 C10 176.5(2) . . . . ?
C2 C1 C11 C15 -2.8(3) . . . . ?
C2 C1 C24 C23 123.6(3) . . . . ?
C2 C1 C24 C25 -53.6(3) . . . . ?
C2 C3 C12 C4 179.4(2) . . . . ?
C2 C3 C12 C15 1.1(3) . . . . ?
C2 C3 C34 C33 64.4(3) . . . . ?
C2 C3 C34 C35 -113.9(3) . . . . ?
C3 C12 C15 C11 -2.1(3) . . . . ?
C3 C12 C15 C16 174.9(2) . . . . ?
C3 C34 C35 C36 177.5(3) . . . . ?
C4 C5 C13 C6 173.5(2) . . . . ?
C4 C5 C13 C16 -3.3(3) . . . . ?
C4 C12 C15 C11 179.53(19) . . . . ?
C4 C12 C15 C16 -3.5(3) . . . . ?
C5 C4 C12 C3 -174.7(2) . . . . ?
C5 C4 C12 C15 3.6(3) . . . . ?
C5 C13 C16 C14 -179.52(19) . . . . ?
C5 C13 C16 C15 3.3(3) . . . . ?
C6 C7 C8 C14 2.5(3) . . . . ?
C6 C7 C8 C54 -174.0(2) . . . . ?
C6 C13 C16 C14 3.6(3) . . . . ?
C6 C13 C16 C15 -173.6(2) . . . . ?
C6 C44 C45 C46 172.9(3) . . . . ?
C7 C6 C13 C5 -177.2(2) . . . . ?
C7 C6 C13 C16 -0.4(3) . . . . ?
C7 C6 C44 C43 53.5(3) . . . . ?
C7 C6 C44 C45 -122.4(3) . . . . ?
C7 C8 C14 C9 -179.5(2) . . . . ?
C7 C8 C14 C16 0.8(3) . . . . ?
C7 C8 C54 C53 -86.2(3) . . . . ?
C7 C8 C54 C55 89.5(3) . . . . ?
C8 C14 C16 C13 -3.7(3) . . . . ?
C8 C14 C16 C15 173.39(19) . . . . ?
C8 C54 C55 C56 -177.3(3) . . . . ?
C9 C10 C11 C1 173.7(2) . . . . ?
C9 C10 C11 C15 -7.0(3) . . . . ?
C9 C14 C16 C13 176.56(19) . . . . ?
C9 C14 C16 C15 -6.3(3) . . . . ?
C10 C9 C14 C8 -173.5(2) . . . . ?
C10 C9 C14 C16 6.2(3) . . . . ?
C10 C11 C15 C12 -176.40(19) . . . . ?
C10 C11 C15 C16 6.7(3) . . . . ?
C11 C1 C2 C3 1.9(3) . . . . ?
C11 C1 C24 C23 -47.9(3) . . . . ?
C11 C1 C24 C25 134.9(3) . . . . ?
C11 C15 C16 C13 176.96(19) . . . . ?
C11 C15 C16 C14 -0.2(3) . . . . ?
C12 C3 C34 C33 -125.8(3) . . . . ?
C12 C3 C34 C35 55.8(3) . . . . ?
C12 C4 C5 C13 -0.2(4) . . . . ?
C12 C15 C16 C13 0.1(3) . . . . ?
C12 C15 C16 C14 -177.03(19) . . . . ?
C13 C6 C7 C8 -2.7(3) . . . . ?
C13 C6 C44 C43 -124.8(3) . . . . ?
C13 C6 C44 C45 59.2(4) . . . . ?
C14 C8 C54 C53 97.5(3) . . . . ?
C14 C8 C54 C55 -86.8(3) . . . . ?
C14 C9 C10 C11 0.6(3) . . . . ?
C20 C21 C22 C23 176.7(2) . . . . ?
C20 C21 C26 C25 -176.4(2) . . . . ?
C21 C20 O21 Mg1 160.76(19) . . . . ?
C21 C20 O22 Mg2 169.83(16) . . . 1_465 ?
C21 C22 C23 C24 -0.7(4) . . . . ?
C22 C21 C26 C25 -0.5(4) . . . . ?
C22 C23 C24 C1 -176.7(2) . . . . ?
C22 C23 C24 C25 0.6(4) . . . . ?
C23 C24 C25 C26 -0.5(4) . . . . ?
C24 C1 C2 C3 -169.9(2) . . . . ?
C24 C1 C11 C10 -12.1(3) . . . . ?
C24 C1 C11 C15 168.57(19) . . . . ?
C24 C25 C26 C21 0.4(4) . . . . ?
C26 C21 C22 C23 0.6(4) . . . . ?
C30 C31 C32 C33 -178.4(3) . . . . ?
C30 C31 C36 C35 178.0(3) . . . . ?
C31 C30 O31 Mg2 -171.54(15) . . . 1_466 ?
C31 C30 O32 Mg1 131.2(2) . . . 1_556 ?
C31 C32 C33 C34 -0.5(4) . . . . ?
C32 C31 C36 C35 -1.6(5) . . . . ?
C32 C33 C34 C3 -177.9(3) . . . . ?
C32 C33 C34 C35 0.4(4) . . . . ?
C33 C34 C35 C36 -0.9(5) . . . . ?
C34 C3 C12 C4 9.8(3) . . . . ?
C34 C3 C12 C15 -168.5(2) . . . . ?
C34 C35 C36 C31 1.6(6) . . . . ?
C36 C31 C32 C33 1.1(4) . . . . ?
C40 C41 C42 C43 173.9(3) . . . . ?
C40 C41 C46 C45 -176.4(2) . . . . ?
C41 C40 O42 Mg2 170.55(16) . . . 1_556 ?
C41 C42 C43 C44 2.1(4) . . . . ?
C42 C41 C46 C45 -0.6(4) . . . . ?
C42 C43 C44 C6 -175.6(3) . . . . ?
C42 C43 C44 C45 0.5(4) . . . . ?
C43 C44 C45 C46 -3.1(4) . . . . ?
C44 C6 C7 C8 178.8(2) . . . . ?
C44 C6 C13 C5 1.2(3) . . . . ?
C44 C6 C13 C16 177.9(2) . . . . ?
C44 C45 C46 C41 3.1(4) . . . . ?
C46 C41 C42 C43 -2.0(4) . . . . ?
C50 C51 C52 C53 -178.9(3) . . . . ?
C50 C51 C56 C55 179.2(3) . . . . ?
C51 C50 O52 Mg2 -172.21(16) . . . . ?
C51 C52 C53 C54 -1.1(6) . . . . ?
C52 C51 C56 C55 0.2(5) . . . . ?
C52 C53 C54 C8 177.5(3) . . . . ?
C52 C53 C54 C55 1.7(5) . . . . ?
C53 C54 C55 C56 -1.4(5) . . . . ?
C54 C8 C14 C9 -3.2(3) . . . . ?
C54 C8 C14 C16 177.09(19) . . . . ?
C54 C55 C56 C51 0.4(6) . . . . ?
C56 C51 C52 C53 0.1(5) . . . . ?
O21 C20 C21 C22 -7.8(4) . . . . ?
O21 C20 C21 C26 168.2(2) . . . . ?
O21 C20 O22 Mg2 -10.7(4) . . . 1_465 ?
O22 C20 C21 C22 171.8(2) . . . . ?
O22 C20 C21 C26 -12.2(4) . . . . ?
O22 C20 O21 Mg1 -18.7(5) . . . . ?
O31 C30 C31 C32 -14.0(4) . . . . ?
O31 C30 C31 C36 166.4(3) . . . . ?
O31 C30 O32 Mg1 -48.4(4) . . . 1_556 ?
O32 C30 C31 C32 166.3(2) . . . . ?
O32 C30 C31 C36 -13.2(3) . . . . ?
O32 C30 O31 Mg2 8.0(3) . . . 1_466 ?
O41 C40 C41 C42 13.1(4) . . . . ?
O41 C40 C41 C46 -171.1(3) . . . . ?
O41 C40 O42 Mg2 -7.3(4) . . . 1_556 ?
O42 C40 C41 C42 -164.9(2) . . . . ?
O42 C40 C41 C46 10.9(4) . . . . ?
O51 C50 C51 C52 16.6(4) . . . . ?
O51 C50 C51 C56 -162.3(3) . . . . ?
O51 C50 O52 Mg2 6.4(4) . . . . ?
O52 C50 C51 C52 -164.6(3) . . . . ?
O52 C50 C51 C56 16.4(4) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.530 0.000 0.500 493.9 150.7 ?
2 -0.614 0.500 0.000 515.8 91.8 ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.095
_oxdiff_exptl_absorpt_empirical_full_min 0.905

# start Validation Reply Form
_vrf_PLAT029_SION7_T100          
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.751 Why?  
RESPONSE: The measurement was performed upon a spindle rotation.
Therefore, only a part of the reciprocal space could be probed.
;
# end Validation Reply Form
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_SION7_T350
_database_code_depnum_ccdc_archive 'CCDC 1897076'
loop_
_audit_author_name
_audit_author_address
'Andrzej Gladysiak'
;Ecole polytechnique federale de Lausanne
Switzerland
;
_audit_update_record             
;
2019-02-13 deposited with the CCDC.	2019-05-14 downloaded from the CCDC.
;
_audit_creation_date             2019-02-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C88 H48 Mg3 O20'
_chemical_formula_sum            'C96.38 H67.56 Mg3 N2.79 O22.79'
_chemical_formula_weight         1702.28
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.4034(5)
_cell_length_b                   14.6274(5)
_cell_length_c                   16.1091(7)
_cell_angle_alpha                80.439(3)
_cell_angle_beta                 77.037(4)
_cell_angle_gamma                75.856(3)
_cell_volume                     2521.50(19)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    4518
_cell_measurement_temperature    350
_cell_measurement_theta_max      30.9120
_cell_measurement_theta_min      1.8560
_shelx_estimated_absorpt_T_max   0.992
_shelx_estimated_absorpt_T_min   0.983
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.72388
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.121
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             884
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_unetI/netI     0.0507
_diffrn_reflns_Laue_measured_fraction_full 0.751
_diffrn_reflns_Laue_measured_fraction_max 0.571
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18816
_diffrn_reflns_point_group_measured_fraction_full 0.751
_diffrn_reflns_point_group_measured_fraction_max 0.571
_diffrn_reflns_theta_full        25.374
_diffrn_reflns_theta_max         31.795
_diffrn_reflns_theta_min         1.886
_diffrn_ambient_temperature      350
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_detector_type            PILATUS2M
_diffrn_measured_fraction_theta_full 0.751
_diffrn_measured_fraction_theta_max 0.571
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      0.00 360.00   1.00    1.00    --    0.00   0.00   0.00  360
;
_diffrn_measurement_device       'abstract diffractometer'
_diffrn_measurement_device_type  PILATUS@SNBL
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0126964000
_diffrn_orient_matrix_UB_12      0.0044435000
_diffrn_orient_matrix_UB_13      0.0404187000
_diffrn_orient_matrix_UB_21      -0.0492795000
_diffrn_orient_matrix_UB_22      -0.0225428000
_diffrn_orient_matrix_UB_23      0.0215559000
_diffrn_orient_matrix_UB_31      0.0417362000
_diffrn_orient_matrix_UB_32      -0.0452009000
_diffrn_orient_matrix_UB_33      -0.0007247000
_diffrn_radiation_monochromator  'Si (111)'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.7142
_diffrn_source                   
'European Synchrotron Radiation Facility, BM01 beamline'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8388
_reflns_number_total             9688
_reflns_odcompleteness_completeness 57.13
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     31.80
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.669
_refine_diff_density_min         -0.434
_refine_diff_density_rms         0.106
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.238
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     503
_refine_ls_number_reflns         9688
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.1120
_refine_ls_R_factor_gt           0.1059
_refine_ls_restrained_S_all      1.238
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3011
_refine_ls_wR_factor_ref         0.3093
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Restrained planarity
 C51, C52, C53, C54, C55, C56
 with sigma of 0.1
 C31, C32, C33, C34, C35, C36
 with sigma of 0.1
3.a Rotating group:
 O2(H2A,H2B)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5), C7(H7), C9(H9), C10(H10), C22(H22), C23(H23),
 C25(H25), C26(H26), C32(H32), C33(H33), C35(H35), C36(H36), C42(H42), C43(H43),
  C45(H45), C46(H46), C52(H52), C53(H53), C55(H55), C56(H56)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
C1 C 0.4857(3) 0.6889(2) 0.48261(15) 0.0397(7) Uani 1 1 d . . . . .
C2 C 0.4334(3) 0.7304(2) 0.55928(17) 0.0460(7) Uani 1 1 d . . . . .
H2 H 0.371163 0.784957 0.558365 0.055 Uiso 1 1 calc R . . . .
C3 C 0.4722(3) 0.6922(2) 0.63645(15) 0.0395(7) Uani 1 1 d . . . . .
C4 C 0.6137(3) 0.5714(2) 0.71564(15) 0.0467(8) Uani 1 1 d . . . . .
H4 H 0.576797 0.597478 0.766492 0.056 Uiso 1 1 calc R . . . .
C5 C 0.7121(3) 0.4968(2) 0.71578(16) 0.0456(7) Uani 1 1 d . . . . .
H5 H 0.740388 0.473801 0.766720 0.055 Uiso 1 1 calc R . . . .
C6 C 0.8824(3) 0.3809(2) 0.63594(15) 0.0397(6) Uani 1 1 d . . . . .
C7 C 0.9404(3) 0.3454(2) 0.55887(17) 0.0441(7) Uani 1 1 d . . . . .
H7 H 1.013434 0.299715 0.557097 0.053 Uiso 1 1 calc R . . . .
C8 C 0.8926(3) 0.3763(2) 0.48367(15) 0.0401(6) Uani 1 1 d . . . . .
C9 C 0.7318(3) 0.4839(2) 0.40882(16) 0.0460(8) Uani 1 1 d . . . . .
H9 H 0.765571 0.455099 0.358976 0.055 Uiso 1 1 calc R . . . .
C10 C 0.6350(3) 0.5581(2) 0.40841(14) 0.0452(7) Uani 1 1 d . . . . .
H10 H 0.602869 0.578768 0.358667 0.054 Uiso 1 1 calc R . . . .
C11 C 0.5801(3) 0.6061(2) 0.48374(14) 0.0380(7) Uani 1 1 d . . . . .
C12 C 0.5652(3) 0.6109(2) 0.63962(15) 0.0425(7) Uani 1 1 d . . . . .
C13 C 0.7741(3) 0.4522(2) 0.63956(14) 0.0366(6) Uani 1 1 d . . . . .
C14 C 0.7845(3) 0.4478(2) 0.48406(14) 0.0390(6) Uani 1 1 d . . . . .
C15 C 0.6230(3) 0.5666(2) 0.56274(14) 0.0353(6) Uani 1 1 d . . . . .
C16 C 0.7259(2) 0.48883(19) 0.56254(14) 0.0347(6) Uani 1 1 d . . . . .
C20 C 0.3603(3) 0.9042(2) 0.16576(16) 0.0462(7) Uani 1 1 d . . . . .
C21 C 0.3896(3) 0.8473(2) 0.24815(15) 0.0400(6) Uani 1 1 d . . . . .
C22 C 0.5098(3) 0.8273(3) 0.26238(19) 0.0573(9) Uani 1 1 d . . . . .
H22 H 0.570755 0.849800 0.221087 0.069 Uiso 1 1 calc R . . . .
C23 C 0.5394(3) 0.7747(3) 0.3369(2) 0.0609(10) Uani 1 1 d . . . . .
H23 H 0.620687 0.761161 0.344330 0.073 Uiso 1 1 calc R . . . .
C24 C 0.4507(3) 0.7411(2) 0.40155(15) 0.0392(6) Uani 1 1 d . . . . .
C25 C 0.3305(3) 0.7619(3) 0.38776(17) 0.0513(8) Uani 1 1 d . . . . .
H25 H 0.269249 0.740498 0.429583 0.062 Uiso 1 1 calc R . . . .
C26 C 0.3006(3) 0.8143(2) 0.31213(16) 0.0475(7) Uani 1 1 d . . . . .
H26 H 0.219501 0.827547 0.304280 0.057 Uiso 1 1 calc R . . . .
C30 C 0.3247(3) 0.9114(3) 0.9273(2) 0.0528(8) Uani 1 1 d . . . . .
C31 C 0.3502(3) 0.8568(2) 0.85073(17) 0.0456(7) Uani 1 1 d . . . . .
C32 C 0.2812(4) 0.7990(3) 0.8385(2) 0.0682(11) Uani 1 1 d . . . . .
H32 H 0.208166 0.794699 0.877122 0.082 Uiso 1 1 calc R . . . .
C33 C 0.3166(4) 0.7456(3) 0.7697(2) 0.0686(11) Uani 1 1 d . . . . .
H33 H 0.266335 0.707283 0.762433 0.082 Uiso 1 1 calc R . . . .
C34 C 0.4262(3) 0.7488(2) 0.71173(17) 0.0419(6) Uani 1 1 d . . . . .
C35 C 0.4941(4) 0.8094(4) 0.7236(3) 0.104(2) Uani 1 1 d . . . . .
H35 H 0.566428 0.814578 0.684527 0.124 Uiso 1 1 calc R . . . .
C36 C 0.4593(4) 0.8626(4) 0.7910(3) 0.0981(18) Uani 1 1 d . . . . .
H36 H 0.508017 0.902701 0.797054 0.118 Uiso 1 1 calc R . . . .
C40 C 1.1349(3) 0.1995(2) 0.91693(16) 0.0421(6) Uani 1 1 d . . . . .
C41 C 1.0629(3) 0.2506(2) 0.84806(17) 0.0403(6) Uani 1 1 d . . . . .
C42 C 1.1244(3) 0.2975(3) 0.7743(2) 0.0526(8) Uani 1 1 d . . . . .
H42 H 1.206446 0.299485 0.770234 0.063 Uiso 1 1 calc R . . . .
C43 C 1.0647(3) 0.3409(3) 0.70740(18) 0.0537(8) Uani 1 1 d . . . . .
H43 H 1.107461 0.370849 0.658593 0.064 Uiso 1 1 calc R . . . .
C44 C 0.9411(3) 0.3403(2) 0.71249(15) 0.0411(6) Uani 1 1 d . . . . .
C45 C 0.8790(3) 0.2943(2) 0.78749(17) 0.0434(7) Uani 1 1 d . . . . .
H45 H 0.796508 0.293251 0.792183 0.052 Uiso 1 1 calc R . . . .
C46 C 0.9388(3) 0.2507(2) 0.85406(17) 0.0432(7) Uani 1 1 d . . . . .
H46 H 0.896141 0.221316 0.903191 0.052 Uiso 1 1 calc R . . . .
C50 C 1.1554(3) 0.1766(3) 0.18855(19) 0.0501(7) Uani 1 1 d . . . . .
C51 C 1.0860(3) 0.2286(2) 0.26412(18) 0.0452(7) Uani 1 1 d . . . . .
C52 C 1.1402(4) 0.2855(3) 0.2978(3) 0.0860(15) Uani 1 1 d . . . . .
H52 H 1.220955 0.290226 0.273926 0.103 Uiso 1 1 calc R . . . .
C53 C 1.0763(4) 0.3361(3) 0.3670(3) 0.0845(15) Uani 1 1 d . . . . .
H53 H 1.113703 0.375764 0.386868 0.101 Uiso 1 1 calc R . . . .
C54 C 0.9585(3) 0.3272(2) 0.40539(15) 0.0404(6) Uani 1 1 d . . . . .
C55 C 0.9039(4) 0.2741(3) 0.3708(2) 0.0745(12) Uani 1 1 d . . . . .
H55 H 0.821404 0.272844 0.392329 0.089 Uiso 1 1 calc R . . . .
C56 C 0.9689(4) 0.2207(3) 0.3028(3) 0.0766(13) Uani 1 1 d . . . . .
H56 H 0.931655 0.179931 0.284344 0.092 Uiso 1 1 calc R . . . .
Mg1 Mg 0.500000 1.000000 0.000000 0.0307(3) Uani 1 2 d S T P . .
Mg2 Mg 1.17136(7) 0.03161(6) 0.06549(5) 0.0324(3) Uani 1 1 d . . . . .
O1 O 0.67039(16) 0.90506(14) -0.02814(11) 0.0373(4) Uani 1 1 d . . . . .
O2 O 1.00092(17) -0.00734(15) 0.10016(12) 0.0444(5) Uani 1 1 d . . . . .
H2A H 0.983539 -0.027493 0.156639 0.067 Uiso 1 1 d GR . . . .
H2B H 0.996524 -0.055351 0.071583 0.067 Uiso 1 1 d GR . . . .
O21 O 0.4519(3) 0.9234(3) 0.11272(19) 0.1115(15) Uani 1 1 d . . . . .
O22 O 0.2501(2) 0.93199(16) 0.15687(12) 0.0472(5) Uani 1 1 d . . . . .
O31 O 0.21737(19) 0.93596(16) 0.96861(12) 0.0469(5) Uani 1 1 d . . . . .
O32 O 0.4150(2) 0.9318(4) 0.9432(3) 0.1243(18) Uani 1 1 d . . . . .
O41 O 1.2349(2) 0.2205(2) 0.91495(16) 0.0669(7) Uani 1 1 d . . . . .
O42 O 1.09056(19) 0.13509(15) 0.97058(12) 0.0451(5) Uani 1 1 d . . . . .
O51 O 1.2633(2) 0.1851(3) 0.16056(19) 0.0828(10) Uani 1 1 d . . . . .
O52 O 1.1006(2) 0.12602(16) 0.16018(12) 0.0479(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
C1 C2 1.411(4) . ?
C1 C11 1.411(5) . ?
C1 C24 1.484(3) . ?
C2 H2 0.9300 . ?
C2 C3 1.396(4) . ?
C3 C12 1.389(5) . ?
C3 C34 1.506(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.360(5) . ?
C4 C12 1.433(4) . ?
C5 H5 0.9300 . ?
C5 C13 1.444(4) . ?
C6 C7 1.388(4) . ?
C6 C13 1.404(4) . ?
C6 C44 1.502(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.401(4) . ?
C8 C14 1.408(4) . ?
C8 C54 1.511(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.346(5) . ?
C9 C14 1.438(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.445(3) . ?
C11 C15 1.446(3) . ?
C12 C15 1.442(3) . ?
C13 C16 1.439(3) . ?
C14 C16 1.443(3) . ?
C15 C16 1.421(5) . ?
C20 C21 1.504(3) . ?
C20 O21 1.250(4) . ?
C20 O22 1.256(4) . ?
C21 C22 1.393(4) . ?
C21 C26 1.389(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.376(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.397(4) . ?
C24 C25 1.390(4) . ?
C25 H25 0.9300 . ?
C25 C26 1.392(4) . ?
C26 H26 0.9300 . ?
C30 C31 1.515(4) . ?
C30 O31 1.252(4) . ?
C30 O32 1.228(4) . ?
C31 C32 1.351(5) . ?
C31 C36 1.403(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.391(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.387(4) . ?
C34 C35 1.372(5) . ?
C35 H35 0.9300 . ?
C35 C36 1.370(5) . ?
C36 H36 0.9300 . ?
C40 C41 1.515(4) . ?
C40 O41 1.243(4) . ?
C40 O42 1.287(3) . ?
C41 C42 1.403(4) . ?
C41 C46 1.395(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.385(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.397(4) . ?
C44 C45 1.412(4) . ?
C45 H45 0.9300 . ?
C45 C46 1.382(4) . ?
C46 H46 0.9300 . ?
C50 C51 1.506(4) . ?
C50 O51 1.241(4) . ?
C50 O52 1.270(4) . ?
C51 C52 1.385(5) . ?
C51 C56 1.366(4) . ?
C52 H52 0.9300 . ?
C52 C53 1.402(5) . ?
C53 H53 0.9300 . ?
C53 C54 1.376(5) . ?
C54 C55 1.355(4) . ?
C55 H55 0.9300 . ?
C55 C56 1.412(5) . ?
C56 H56 0.9300 . ?
Mg1 Mg2 3.5934(8) 2_765 ?
Mg1 Mg2 3.5934(8) 1_465 ?
Mg1 O1 2.0987(19) . ?
Mg1 O1 2.0987(19) 2_675 ?
Mg1 O21 2.008(2) . ?
Mg1 O21 2.008(2) 2_675 ?
Mg1 O32 1.987(3) 2_676 ?
Mg1 O32 1.987(3) 1_554 ?
Mg2 O1 2.1497(19) 2_765 ?
Mg2 O2 2.089(2) . ?
Mg2 O22 2.083(2) 1_645 ?
Mg2 O31 2.161(2) 1_644 ?
Mg2 O42 2.159(2) 1_554 ?
Mg2 O52 2.118(2) . ?
O2 H2A 0.9014 . ?
O2 H2B 0.9180 . ?

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
C2 C1 C24 118.3(3) . . ?
C11 C1 C2 119.1(2) . . ?
C11 C1 C24 122.1(2) . . ?
C1 C2 H2 118.9 . . ?
C3 C2 C1 122.1(3) . . ?
C3 C2 H2 118.9 . . ?
C2 C3 C34 118.6(3) . . ?
C12 C3 C2 120.2(2) . . ?
C12 C3 C34 120.5(2) . . ?
C5 C4 H4 119.0 . . ?
C5 C4 C12 122.1(2) . . ?
C12 C4 H4 119.0 . . ?
C4 C5 H5 118.9 . . ?
C4 C5 C13 122.3(2) . . ?
C13 C5 H5 118.9 . . ?
C7 C6 C13 119.9(2) . . ?
C7 C6 C44 117.0(3) . . ?
C13 C6 C44 123.0(2) . . ?
C6 C7 H7 118.9 . . ?
C6 C7 C8 122.1(3) . . ?
C8 C7 H7 118.9 . . ?
C7 C8 C14 120.0(2) . . ?
C7 C8 C54 117.4(3) . . ?
C14 C8 C54 122.6(2) . . ?
C10 C9 H9 119.0 . . ?
C10 C9 C14 122.0(2) . . ?
C14 C9 H9 119.0 . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.3(2) . . ?
C11 C10 H10 119.4 . . ?
C1 C11 C10 122.2(2) . . ?
C1 C11 C15 119.5(2) . . ?
C10 C11 C15 118.3(3) . . ?
C3 C12 C4 122.8(2) . . ?
C3 C12 C15 119.9(2) . . ?
C4 C12 C15 117.1(3) . . ?
C6 C13 C5 123.4(2) . . ?
C6 C13 C16 119.3(2) . . ?
C16 C13 C5 117.0(3) . . ?
C8 C14 C9 122.8(2) . . ?
C8 C14 C16 118.8(2) . . ?
C9 C14 C16 118.4(3) . . ?
C12 C15 C11 119.1(3) . . ?
C16 C15 C11 119.8(2) . . ?
C16 C15 C12 121.0(2) . . ?
C13 C16 C14 119.7(3) . . ?
C15 C16 C13 120.5(2) . . ?
C15 C16 C14 119.8(2) . . ?
O21 C20 C21 114.6(3) . . ?
O21 C20 O22 125.7(2) . . ?
O22 C20 C21 119.6(2) . . ?
C22 C21 C20 119.5(2) . . ?
C26 C21 C20 122.5(3) . . ?
C26 C21 C22 118.0(2) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 C21 120.7(3) . . ?
C23 C22 H22 119.6 . . ?
C22 C23 H23 119.1 . . ?
C22 C23 C24 121.8(3) . . ?
C24 C23 H23 119.1 . . ?
C23 C24 C1 119.8(3) . . ?
C25 C24 C1 122.6(2) . . ?
C25 C24 C23 117.5(2) . . ?
C24 C25 H25 119.6 . . ?
C24 C25 C26 120.8(2) . . ?
C26 C25 H25 119.6 . . ?
C21 C26 C25 121.2(3) . . ?
C21 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
O31 C30 C31 121.1(3) . . ?
O32 C30 C31 115.3(3) . . ?
O32 C30 O31 123.6(3) . . ?
C32 C31 C30 125.4(3) . . ?
C32 C31 C36 117.9(3) . . ?
C36 C31 C30 116.5(3) . . ?
C31 C32 H32 119.1 . . ?
C31 C32 C33 121.7(3) . . ?
C33 C32 H32 119.1 . . ?
C32 C33 H33 119.6 . . ?
C34 C33 C32 120.7(3) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 C3 124.1(3) . . ?
C35 C34 C3 118.8(3) . . ?
C35 C34 C33 117.0(3) . . ?
C34 C35 H35 118.8 . . ?
C36 C35 C34 122.5(3) . . ?
C36 C35 H35 118.8 . . ?
C31 C36 H36 119.9 . . ?
C35 C36 C31 120.1(4) . . ?
C35 C36 H36 119.9 . . ?
O41 C40 C41 117.3(2) . . ?
O41 C40 O42 125.0(2) . . ?
O42 C40 C41 117.6(2) . . ?
C42 C41 C40 118.5(3) . . ?
C46 C41 C40 122.7(2) . . ?
C46 C41 C42 118.7(2) . . ?
C41 C42 H42 119.6 . . ?
C43 C42 C41 120.9(3) . . ?
C43 C42 H42 119.6 . . ?
C42 C43 H43 119.7 . . ?
C42 C43 C44 120.7(3) . . ?
C44 C43 H43 119.7 . . ?
C43 C44 C6 119.2(2) . . ?
C43 C44 C45 118.2(2) . . ?
C45 C44 C6 122.4(2) . . ?
C44 C45 H45 119.5 . . ?
C46 C45 C44 121.0(3) . . ?
C46 C45 H45 119.5 . . ?
C41 C46 H46 119.8 . . ?
C45 C46 C41 120.5(2) . . ?
C45 C46 H46 119.8 . . ?
O51 C50 C51 116.6(3) . . ?
O51 C50 O52 125.4(3) . . ?
O52 C50 C51 117.9(3) . . ?
C52 C51 C50 120.8(3) . . ?
C56 C51 C50 121.7(3) . . ?
C56 C51 C52 117.4(3) . . ?
C51 C52 H52 119.1 . . ?
C51 C52 C53 121.7(3) . . ?
C53 C52 H52 119.1 . . ?
C52 C53 H53 120.0 . . ?
C54 C53 C52 120.1(3) . . ?
C54 C53 H53 120.0 . . ?
C53 C54 C8 120.2(3) . . ?
C55 C54 C8 121.5(3) . . ?
C55 C54 C53 118.2(3) . . ?
C54 C55 H55 119.1 . . ?
C54 C55 C56 121.7(3) . . ?
C56 C55 H55 119.1 . . ?
C51 C56 C55 120.5(3) . . ?
C51 C56 H56 119.8 . . ?
C55 C56 H56 119.8 . . ?
Mg2 Mg1 Mg2 180.00(3) 2_765 1_465 ?
O1 Mg1 Mg2 147.32(5) 2_675 2_765 ?
O1 Mg1 Mg2 32.68(5) 2_675 1_465 ?
O1 Mg1 Mg2 32.68(5) . 2_765 ?
O1 Mg1 Mg2 147.32(5) . 1_465 ?
O1 Mg1 O1 180.0 2_675 . ?
O21 Mg1 Mg2 68.00(8) 2_675 2_765 ?
O21 Mg1 Mg2 68.00(8) . 1_465 ?
O21 Mg1 Mg2 112.00(8) . 2_765 ?
O21 Mg1 Mg2 112.00(8) 2_675 1_465 ?
O21 Mg1 O1 92.24(10) 2_675 2_675 ?
O21 Mg1 O1 87.76(10) . 2_675 ?
O21 Mg1 O1 92.24(10) . . ?
O21 Mg1 O1 87.76(10) 2_675 . ?
O21 Mg1 O21 180.0 . 2_675 ?
O32 Mg1 Mg2 117.58(8) 1_554 2_765 ?
O32 Mg1 Mg2 117.58(8) 2_676 1_465 ?
O32 Mg1 Mg2 62.42(8) 1_554 1_465 ?
O32 Mg1 Mg2 62.42(8) 2_676 2_765 ?
O32 Mg1 O1 93.33(11) 1_554 . ?
O32 Mg1 O1 86.67(11) 1_554 2_675 ?
O32 Mg1 O1 93.33(11) 2_676 2_675 ?
O32 Mg1 O1 86.67(11) 2_676 . ?
O32 Mg1 O21 89.6(2) 2_676 . ?
O32 Mg1 O21 89.6(2) 1_554 2_675 ?
O32 Mg1 O21 90.4(2) 1_554 . ?
O32 Mg1 O21 90.4(2) 2_676 2_675 ?
O32 Mg1 O32 180.00(19) 2_676 1_554 ?
O1 Mg2 Mg1 31.81(5) 2_765 1_645 ?
O1 Mg2 O31 98.81(8) 2_765 1_644 ?
O1 Mg2 O42 87.07(8) 2_765 1_554 ?
O2 Mg2 Mg1 157.32(7) . 1_645 ?
O2 Mg2 O1 170.70(9) . 2_765 ?
O2 Mg2 O31 86.68(9) . 1_644 ?
O2 Mg2 O42 85.93(8) . 1_554 ?
O2 Mg2 O52 86.02(9) . . ?
O22 Mg2 Mg1 72.76(6) 1_645 1_645 ?
O22 Mg2 O1 92.65(8) 1_645 2_765 ?
O22 Mg2 O2 94.35(9) 1_645 . ?
O22 Mg2 O31 94.93(9) 1_645 1_644 ?
O22 Mg2 O42 179.72(9) 1_645 1_554 ?
O22 Mg2 O52 88.59(9) 1_645 . ?
O31 Mg2 Mg1 76.23(6) 1_644 1_645 ?
O42 Mg2 Mg1 106.98(6) 1_554 1_645 ?
O42 Mg2 O31 85.08(8) 1_554 1_644 ?
O52 Mg2 Mg1 111.59(6) . 1_645 ?
O52 Mg2 O1 88.05(8) . 2_765 ?
O52 Mg2 O31 172.12(9) . 1_644 ?
O52 Mg2 O42 91.43(9) . 1_554 ?
Mg1 O1 Mg2 115.52(9) . 2_765 ?
Mg2 O2 H2A 111.6 . . ?
Mg2 O2 H2B 113.2 . . ?
H2A O2 H2B 106.7 . . ?
C20 O21 Mg1 142.4(2) . . ?
C20 O22 Mg2 130.68(18) . 1_465 ?
C30 O31 Mg2 122.65(19) . 1_466 ?
C30 O32 Mg1 154.7(2) . 1_556 ?
C40 O42 Mg2 130.54(18) . 1_556 ?
C50 O52 Mg2 129.26(19) . . ?

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
C1 C2 C3 C12 0.2(5) . . . . ?
C1 C2 C3 C34 170.6(3) . . . . ?
C1 C11 C15 C12 2.2(4) . . . . ?
C1 C11 C15 C16 -173.9(3) . . . . ?
C1 C24 C25 C26 177.4(3) . . . . ?
C2 C1 C11 C10 177.9(3) . . . . ?
C2 C1 C11 C15 -1.2(4) . . . . ?
C2 C1 C24 C23 114.9(3) . . . . ?
C2 C1 C24 C25 -62.5(4) . . . . ?
C2 C3 C12 C4 176.4(3) . . . . ?
C2 C3 C12 C15 0.8(4) . . . . ?
C2 C3 C34 C33 87.1(4) . . . . ?
C2 C3 C34 C35 -91.3(5) . . . . ?
C3 C12 C15 C11 -1.9(4) . . . . ?
C3 C12 C15 C16 174.1(3) . . . . ?
C3 C34 C35 C36 -179.3(5) . . . . ?
C4 C5 C13 C6 174.0(3) . . . . ?
C4 C5 C13 C16 -1.2(4) . . . . ?
C4 C12 C15 C11 -177.8(3) . . . . ?
C4 C12 C15 C16 -1.8(4) . . . . ?
C5 C4 C12 C3 -174.0(3) . . . . ?
C5 C4 C12 C15 1.7(5) . . . . ?
C5 C13 C16 C14 179.4(3) . . . . ?
C5 C13 C16 C15 1.0(4) . . . . ?
C6 C7 C8 C14 2.2(4) . . . . ?
C6 C7 C8 C54 -175.4(3) . . . . ?
C6 C13 C16 C14 4.0(4) . . . . ?
C6 C13 C16 C15 -174.3(2) . . . . ?
C6 C44 C45 C46 174.6(3) . . . . ?
C7 C6 C13 C5 -176.2(3) . . . . ?
C7 C6 C13 C16 -1.2(4) . . . . ?
C7 C6 C44 C43 54.2(4) . . . . ?
C7 C6 C44 C45 -120.6(3) . . . . ?
C7 C8 C14 C9 178.9(3) . . . . ?
C7 C8 C14 C16 0.7(4) . . . . ?
C7 C8 C54 C53 -66.0(4) . . . . ?
C7 C8 C54 C55 114.5(4) . . . . ?
C8 C14 C16 C13 -3.8(4) . . . . ?
C8 C14 C16 C15 174.6(2) . . . . ?
C8 C54 C55 C56 -173.8(4) . . . . ?
C9 C10 C11 C1 174.4(3) . . . . ?
C9 C10 C11 C15 -6.4(4) . . . . ?
C9 C14 C16 C13 178.0(3) . . . . ?
C9 C14 C16 C15 -3.7(4) . . . . ?
C10 C9 C14 C8 -173.9(3) . . . . ?
C10 C9 C14 C16 4.3(5) . . . . ?
C10 C11 C15 C12 -177.0(3) . . . . ?
C10 C11 C15 C16 6.9(4) . . . . ?
C11 C1 C2 C3 0.0(4) . . . . ?
C11 C1 C24 C23 -57.0(4) . . . . ?
C11 C1 C24 C25 125.6(3) . . . . ?
C11 C15 C16 C13 176.4(2) . . . . ?
C11 C15 C16 C14 -1.9(4) . . . . ?
C12 C3 C34 C33 -102.6(4) . . . . ?
C12 C3 C34 C35 79.1(5) . . . . ?
C12 C4 C5 C13 -0.2(5) . . . . ?
C12 C15 C16 C13 0.4(4) . . . . ?
C12 C15 C16 C14 -177.9(2) . . . . ?
C13 C6 C7 C8 -2.0(4) . . . . ?
C13 C6 C44 C43 -125.4(3) . . . . ?
C13 C6 C44 C45 59.9(4) . . . . ?
C14 C8 C54 C53 116.4(4) . . . . ?
C14 C8 C54 C55 -63.1(4) . . . . ?
C14 C9 C10 C11 0.8(5) . . . . ?
C20 C21 C22 C23 -179.4(3) . . . . ?
C20 C21 C26 C25 -179.9(3) . . . . ?
C21 C20 O21 Mg1 -172.0(5) . . . . ?
C21 C20 O22 Mg2 166.5(2) . . . 1_465 ?
C21 C22 C23 C24 -1.4(6) . . . . ?
C22 C21 C26 C25 -0.8(5) . . . . ?
C22 C23 C24 C1 -176.9(3) . . . . ?
C22 C23 C24 C25 0.7(6) . . . . ?
C23 C24 C25 C26 -0.1(5) . . . . ?
C24 C1 C2 C3 -172.1(3) . . . . ?
C24 C1 C11 C10 -10.3(4) . . . . ?
C24 C1 C11 C15 170.6(2) . . . . ?
C24 C25 C26 C21 0.1(5) . . . . ?
C26 C21 C22 C23 1.4(6) . . . . ?
C30 C31 C32 C33 -174.8(4) . . . . ?
C30 C31 C36 C35 174.8(5) . . . . ?
C31 C30 O31 Mg2 -170.4(2) . . . 1_466 ?
C31 C30 O32 Mg1 166.7(8) . . . 1_556 ?
C31 C32 C33 C34 1.2(6) . . . . ?
C32 C31 C36 C35 -1.1(8) . . . . ?
C32 C33 C34 C3 179.0(3) . . . . ?
C32 C33 C34 C35 -2.6(6) . . . . ?
C33 C34 C35 C36 2.2(8) . . . . ?
C34 C3 C12 C4 6.2(5) . . . . ?
C34 C3 C12 C15 -169.4(3) . . . . ?
C34 C35 C36 C31 -0.4(10) . . . . ?
C36 C31 C32 C33 0.7(6) . . . . ?
C40 C41 C42 C43 176.6(3) . . . . ?
C40 C41 C46 C45 -176.7(3) . . . . ?
C41 C40 O42 Mg2 169.87(18) . . . 1_556 ?
C41 C42 C43 C44 1.0(6) . . . . ?
C42 C41 C46 C45 1.7(5) . . . . ?
C42 C43 C44 C6 -174.9(3) . . . . ?
C42 C43 C44 C45 0.0(5) . . . . ?
C43 C44 C45 C46 -0.2(5) . . . . ?
C44 C6 C7 C8 178.4(3) . . . . ?
C44 C6 C13 C5 3.3(4) . . . . ?
C44 C6 C13 C16 178.4(2) . . . . ?
C44 C45 C46 C41 -0.6(5) . . . . ?
C46 C41 C42 C43 -1.9(5) . . . . ?
C50 C51 C52 C53 178.6(4) . . . . ?
C50 C51 C56 C55 -176.8(4) . . . . ?
C51 C50 O52 Mg2 -172.7(2) . . . . ?
C51 C52 C53 C54 2.6(8) . . . . ?
C52 C51 C56 C55 4.2(7) . . . . ?
C52 C53 C54 C8 175.8(4) . . . . ?
C52 C53 C54 C55 -4.6(7) . . . . ?
C53 C54 C55 C56 6.6(7) . . . . ?
C54 C8 C14 C9 -3.6(4) . . . . ?
C54 C8 C14 C16 178.2(3) . . . . ?
C54 C55 C56 C51 -6.6(7) . . . . ?
C56 C51 C52 C53 -2.3(7) . . . . ?
O21 C20 C21 C22 5.1(5) . . . . ?
O21 C20 C21 C26 -175.7(4) . . . . ?
O21 C20 O22 Mg2 -9.8(6) . . . 1_465 ?
O22 C20 C21 C22 -171.6(3) . . . . ?
O22 C20 C21 C26 7.6(5) . . . . ?
O22 C20 O21 Mg1 4.5(9) . . . . ?
O31 C30 C31 C32 -27.3(6) . . . . ?
O31 C30 C31 C36 157.2(4) . . . . ?
O31 C30 O32 Mg1 -10.9(13) . . . 1_556 ?
O32 C30 C31 C32 155.1(5) . . . . ?
O32 C30 C31 C36 -20.4(6) . . . . ?
O32 C30 O31 Mg2 7.0(6) . . . 1_466 ?
O41 C40 C41 C42 17.1(4) . . . . ?
O41 C40 C41 C46 -164.6(3) . . . . ?
O41 C40 O42 Mg2 -6.9(5) . . . 1_556 ?
O42 C40 C41 C42 -160.0(3) . . . . ?
O42 C40 C41 C46 18.4(4) . . . . ?
O51 C50 C51 C52 2.2(6) . . . . ?
O51 C50 C51 C56 -176.8(4) . . . . ?
O51 C50 O52 Mg2 5.4(6) . . . . ?
O52 C50 C51 C52 -179.5(4) . . . . ?
O52 C50 C51 C56 1.5(5) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.282 0.000 0.500 485.0 60.5 ?
2 -0.970 0.500 0.000 568.9 62.2 ?


_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.282
_oxdiff_exptl_absorpt_empirical_full_min 0.811

# start Validation Reply Form
_vrf_PLAT029_SION7_T350          
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.751 Why?  
RESPONSE: The measurement was performed upon a spindle rotation.
Therefore, only a part of the reciprocal space could be probed.
;
# end Validation Reply Form
