# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_a
_database_code_depnum_ccdc_archive 'CCDC 1545643'
_audit_update_record             
;
2017-04-22 deposited with the CCDC.
2017-08-29 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H70 Mg2 N2 O6'
_chemical_formula_sum            'C42 H70 Mg2 N2 O6'
_chemical_formula_weight         747.62

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.4550(5)
_cell_length_b                   11.6723(6)
_cell_length_c                   17.9485(9)
_cell_angle_alpha                90.00
_cell_angle_beta                 93.7360(7)
_cell_angle_gamma                90.00
_cell_volume                     2185.67(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9943
_cell_measurement_theta_min      2.774
_cell_measurement_theta_max      32.199

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.136
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             816
_exptl_absorpt_coefficient_mu    0.100
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9612
_exptl_absorpt_correction_T_max  0.9803
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX II'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         .
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        0
_diffrn_reflns_number            25816
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_av_sigmaI/netI    0.0193
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.27
_diffrn_reflns_theta_max         30.00
_reflns_number_total             6366
_reflns_number_gt                5278
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0713P)²+0.4601P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6366
_refine_ls_number_parameters     276
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0419
_refine_ls_wR_factor_ref         0.1224
_refine_ls_wR_factor_gt          0.1147
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_restrained_S_all      1.033
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.01423(3) 0.44727(3) 0.573675(19) 0.02110(10) Uani 1 1 d . . .
N1 N 0.33152(9) 0.47524(9) 0.35425(5) 0.0277(2) Uani 1 1 d . . .
O1 O 0.13537(7) 0.37282(7) 0.63637(4) 0.02514(17) Uani 1 1 d . . .
O2 O 0.06145(7) 0.58991(7) 0.52604(4) 0.02408(16) Uani 1 1 d . . .
O3 O 0.14170(7) 0.55277(8) 0.37249(4) 0.02825(18) Uani 1 1 d . . .
C1 C 0.24415(9) 0.35348(9) 0.67563(5) 0.02039(19) Uani 1 1 d . . .
C2 C 0.33783(9) 0.27862(9) 0.64746(5) 0.02111(19) Uani 1 1 d . . .
C3 C 0.45695(10) 0.26831(10) 0.68734(6) 0.0252(2) Uani 1 1 d . . .
C4 C 0.48637(10) 0.32591(10) 0.75418(6) 0.0276(2) Uani 1 1 d . . .
C5 C 0.39019(10) 0.39025(10) 0.78375(6) 0.0261(2) Uani 1 1 d . . .
C6 C 0.26840(10) 0.40410(9) 0.74768(6) 0.02178(19) Uani 1 1 d . . .
C7 C 0.30709(10) 0.20951(9) 0.57518(6) 0.0236(2) Uani 1 1 d . . .
C8 C 0.16189(10) 0.46764(9) 0.78661(6) 0.0241(2) Uani 1 1 d . . .
C9 C 0.61768(11) 0.31573(13) 0.79477(8) 0.0385(3) Uani 1 1 d . . .
H9A H 0.6212 0.3641 0.8395 0.058 Uiso 1 1 calc R . .
H9B H 0.6833 0.3408 0.7617 0.058 Uiso 1 1 calc R . .
H9C H 0.6334 0.2358 0.8093 0.058 Uiso 1 1 calc R . .
C11 C 0.41432(12) 0.12452(11) 0.55948(7) 0.0338(3) Uani 1 1 d . . .
H11A H 0.3887 0.0792 0.5150 0.051 Uiso 1 1 calc R . .
H11B H 0.4297 0.0734 0.6024 0.051 Uiso 1 1 calc R . .
H11C H 0.4930 0.1668 0.5510 0.051 Uiso 1 1 calc R . .
C12 C 0.29185(12) 0.29094(11) 0.50767(6) 0.0299(2) Uani 1 1 d . . .
H12A H 0.2728 0.2462 0.4621 0.045 Uiso 1 1 calc R . .
H12B H 0.3716 0.3339 0.5033 0.045 Uiso 1 1 calc R . .
H12C H 0.2215 0.3445 0.5147 0.045 Uiso 1 1 calc R . .
C13 C 0.18440(12) 0.13808(11) 0.58121(7) 0.0311(2) Uani 1 1 d . . .
H13A H 0.1615 0.1012 0.5331 0.047 Uiso 1 1 calc R . .
H13B H 0.1143 0.1883 0.5945 0.047 Uiso 1 1 calc R . .
H13C H 0.1994 0.0793 0.6198 0.047 Uiso 1 1 calc R . .
C14 C 0.20674(14) 0.50611(13) 0.86594(7) 0.0379(3) Uani 1 1 d . . .
H14A H 0.1360 0.5444 0.8891 0.057 Uiso 1 1 calc R . .
H14B H 0.2788 0.5593 0.8635 0.057 Uiso 1 1 calc R . .
H14C H 0.2340 0.4391 0.8958 0.057 Uiso 1 1 calc R . .
C15 C 0.11783(12) 0.57694(10) 0.74443(7) 0.0317(2) Uani 1 1 d . . .
H15A H 0.0518 0.6155 0.7716 0.047 Uiso 1 1 calc R . .
H15B H 0.0825 0.5565 0.6943 0.047 Uiso 1 1 calc R . .
H15C H 0.1911 0.6284 0.7405 0.047 Uiso 1 1 calc R . .
C16 C 0.04691(11) 0.38691(11) 0.79396(7) 0.0314(2) Uani 1 1 d . . .
H16A H -0.0221 0.4284 0.8167 0.047 Uiso 1 1 calc R . .
H16B H 0.0734 0.3215 0.8255 0.047 Uiso 1 1 calc R . .
H16C H 0.0163 0.3594 0.7444 0.047 Uiso 1 1 calc R . .
C21 C 0.15229(13) 0.67467(12) 0.54672(7) 0.0354(3) Uani 1 1 d . . .
C22 C 0.23225(13) 0.71192(11) 0.48292(7) 0.0331(3) Uani 1 1 d . . .
C23 C 0.31875(11) 0.61848(11) 0.45393(7) 0.0309(2) Uani 1 1 d . . .
C24 C 0.25913(10) 0.54583(9) 0.39117(6) 0.0233(2) Uani 1 1 d . . .
C25 C 0.27252(15) 0.40626(14) 0.29367(8) 0.0442(3) Uani 1 1 d . . .
H25A H 0.1875 0.4371 0.2788 0.066 Uiso 1 1 calc R . .
H25B H 0.2641 0.3269 0.3106 0.066 Uiso 1 1 calc R . .
H25C H 0.3263 0.4084 0.2510 0.066 Uiso 1 1 calc R . .
C26 C 0.46821(11) 0.45530(12) 0.37088(8) 0.0342(3) Uani 1 1 d . . .
H26A H 0.5009 0.5092 0.4094 0.051 Uiso 1 1 calc R . .
H26B H 0.5140 0.4666 0.3255 0.051 Uiso 1 1 calc R . .
H26C H 0.4816 0.3767 0.3889 0.051 Uiso 1 1 calc R . .
H3 H 0.5218(15) 0.2167(14) 0.6699(9) 0.037(4) Uiso 1 1 d . . .
H5 H 0.4091(15) 0.4293(14) 0.8321(10) 0.040(4) Uiso 1 1 d . . .
H211 H 0.2108(16) 0.6461(14) 0.5880(9) 0.042(4) Uiso 1 1 d . . .
H212 H 0.1098(16) 0.7426(16) 0.5649(10) 0.045(4) Uiso 1 1 d . . .
H221 H 0.1726(16) 0.7437(15) 0.4428(10) 0.045(4) Uiso 1 1 d . . .
H222 H 0.2859(16) 0.7727(14) 0.5017(9) 0.041(4) Uiso 1 1 d . . .
H231 H 0.3944(18) 0.6527(16) 0.4352(10) 0.054(5) Uiso 1 1 d . . .
H232 H 0.3448(17) 0.5638(15) 0.4957(10) 0.050(5) Uiso 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
Mg1 O1 1.8546(8) . ?
Mg1 O3 1.9485(9) 3_566 ?
Mg1 O2 1.9497(9) . ?
Mg1 O2 1.9579(8) 3_566 ?
Mg1 Mg1 2.9147(7) 3_566 ?
N1 C24 1.3252(14) . ?
N1 C25 1.4573(17) . ?
N1 C26 1.4595(14) . ?
O1 C1 1.3178(11) . ?
O2 C21 1.4044(14) . ?
O3 C24 1.2541(13) . ?
C1 C2 1.4293(14) . ?
C1 C6 1.4294(14) . ?
C2 C3 1.4006(13) . ?
C2 C7 1.5437(14) . ?
C3 C4 1.3919(16) . ?
C3 H3 0.973(16) . ?
C4 C5 1.3880(16) . ?
C4 C9 1.5164(15) . ?
C5 C6 1.3998(14) . ?
C5 H5 0.988(17) . ?
C6 C8 1.5426(15) . ?
C7 C11 1.5367(16) . ?
C7 C13 1.5396(15) . ?
C7 C12 1.5400(15) . ?
C8 C14 1.5367(16) . ?
C8 C15 1.5387(16) . ?
C8 C16 1.5399(16) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C21 C22 1.5243(17) . ?
C21 H211 0.987(17) . ?
C21 H212 0.976(18) . ?
C22 C23 1.5296(18) . ?
C22 H221 0.993(17) . ?
C22 H222 0.952(17) . ?
C23 C24 1.5116(16) . ?
C23 H231 0.966(19) . ?
C23 H232 1.009(19) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mg1 O3 105.03(4) . 3_566 ?
O1 Mg1 O2 118.93(4) . . ?
O3 Mg1 O2 117.49(4) 3_566 . ?
O1 Mg1 O2 132.07(4) . 3_566 ?
O3 Mg1 O2 98.74(4) 3_566 3_566 ?
O2 Mg1 O2 83.53(4) . 3_566 ?
O1 Mg1 Mg1 140.69(3) . 3_566 ?
O3 Mg1 Mg1 114.26(3) 3_566 3_566 ?
O2 Mg1 Mg1 41.87(2) . 3_566 ?
O2 Mg1 Mg1 41.66(2) 3_566 3_566 ?
C24 N1 C25 119.27(10) . . ?
C24 N1 C26 125.48(10) . . ?
C25 N1 C26 115.19(11) . . ?
C1 O1 Mg1 159.42(8) . . ?
C21 O2 Mg1 132.21(8) . . ?
C21 O2 Mg1 128.59(7) . 3_566 ?
Mg1 O2 Mg1 96.47(4) . 3_566 ?
C24 O3 Mg1 134.71(7) . 3_566 ?
O1 C1 C2 120.20(9) . . ?
O1 C1 C6 120.60(9) . . ?
C2 C1 C6 119.17(9) . . ?
C3 C2 C1 118.61(9) . . ?
C3 C2 C7 120.94(9) . . ?
C1 C2 C7 120.45(8) . . ?
C4 C3 C2 122.55(10) . . ?
C4 C3 H3 117.1(9) . . ?
C2 C3 H3 120.2(9) . . ?
C5 C4 C3 117.78(9) . . ?
C5 C4 C9 120.96(11) . . ?
C3 C4 C9 121.23(11) . . ?
C4 C5 C6 123.05(10) . . ?
C4 C5 H5 118.5(9) . . ?
C6 C5 H5 118.5(9) . . ?
C5 C6 C1 118.24(9) . . ?
C5 C6 C8 120.51(9) . . ?
C1 C6 C8 121.19(9) . . ?
C11 C7 C13 106.52(9) . . ?
C11 C7 C12 107.07(9) . . ?
C13 C7 C12 110.22(9) . . ?
C11 C7 C2 112.14(9) . . ?
C13 C7 C2 110.65(8) . . ?
C12 C7 C2 110.12(9) . . ?
C14 C8 C15 106.09(10) . . ?
C14 C8 C16 107.00(10) . . ?
C15 C8 C16 109.82(9) . . ?
C14 C8 C6 112.00(9) . . ?
C15 C8 C6 112.18(9) . . ?
C16 C8 C6 109.58(9) . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 C13 H13A 109.5 . . ?
C7 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C7 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C8 C14 H14A 109.5 . . ?
C8 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C8 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C8 C15 H15A 109.5 . . ?
C8 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C8 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C8 C16 H16A 109.5 . . ?
C8 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C8 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O2 C21 C22 113.39(10) . . ?
O2 C21 H211 109.6(10) . . ?
C22 C21 H211 108.4(10) . . ?
O2 C21 H212 110.3(10) . . ?
C22 C21 H212 107.7(10) . . ?
H211 C21 H212 107.3(14) . . ?
C21 C22 C23 114.68(11) . . ?
C21 C22 H221 107.6(10) . . ?
C23 C22 H221 112.1(10) . . ?
C21 C22 H222 106.6(10) . . ?
C23 C22 H222 107.7(10) . . ?
H221 C22 H222 107.8(14) . . ?
C24 C23 C22 115.42(10) . . ?
C24 C23 H231 106.3(11) . . ?
C22 C23 H231 109.8(11) . . ?
C24 C23 H232 106.1(10) . . ?
C22 C23 H232 109.6(10) . . ?
H231 C23 H232 109.5(15) . . ?
O3 C24 N1 119.18(10) . . ?
O3 C24 C23 120.80(10) . . ?
N1 C24 C23 120.01(10) . . ?
N1 C25 H25A 109.5 . . ?
N1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 C26 H26A 109.5 . . ?
N1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?

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
O3 Mg1 O1 C1 -128.8(2) 3_566 . . . ?
O2 Mg1 O1 C1 5.2(2) . . . . ?
O2 Mg1 O1 C1 114.2(2) 3_566 . . . ?
Mg1 Mg1 O1 C1 53.3(2) 3_566 . . . ?
O1 Mg1 O2 C21 -26.83(12) . . . . ?
O3 Mg1 O2 C21 101.61(10) 3_566 . . . ?
O2 Mg1 O2 C21 -161.89(12) 3_566 . . . ?
Mg1 Mg1 O2 C21 -161.89(12) 3_566 . . . ?
O1 Mg1 O2 Mg1 135.06(4) . . . 3_566 ?
O3 Mg1 O2 Mg1 -96.50(4) 3_566 . . 3_566 ?
O2 Mg1 O2 Mg1 0.0 3_566 . . 3_566 ?
Mg1 O1 C1 C2 -100.9(2) . . . . ?
Mg1 O1 C1 C6 81.0(2) . . . . ?
O1 C1 C2 C3 174.17(9) . . . . ?
C6 C1 C2 C3 -7.70(14) . . . . ?
O1 C1 C2 C7 -6.69(14) . . . . ?
C6 C1 C2 C7 171.44(9) . . . . ?
C1 C2 C3 C4 1.62(16) . . . . ?
C7 C2 C3 C4 -177.52(10) . . . . ?
C2 C3 C4 C5 3.87(17) . . . . ?
C2 C3 C4 C9 -178.11(11) . . . . ?
C3 C4 C5 C6 -3.30(17) . . . . ?
C9 C4 C5 C6 178.67(11) . . . . ?
C4 C5 C6 C1 -2.72(16) . . . . ?
C4 C5 C6 C8 174.51(10) . . . . ?
O1 C1 C6 C5 -173.67(10) . . . . ?
C2 C1 C6 C5 8.21(15) . . . . ?
O1 C1 C6 C8 9.13(15) . . . . ?
C2 C1 C6 C8 -169.00(9) . . . . ?
C3 C2 C7 C11 5.61(14) . . . . ?
C1 C2 C7 C11 -173.51(10) . . . . ?
C3 C2 C7 C13 124.39(11) . . . . ?
C1 C2 C7 C13 -54.73(13) . . . . ?
C3 C2 C7 C12 -113.51(11) . . . . ?
C1 C2 C7 C12 67.37(12) . . . . ?
C5 C6 C8 C14 -1.88(15) . . . . ?
C1 C6 C8 C14 175.27(10) . . . . ?
C5 C6 C8 C15 117.29(11) . . . . ?
C1 C6 C8 C15 -65.56(13) . . . . ?
C5 C6 C8 C16 -120.45(11) . . . . ?
C1 C6 C8 C16 56.69(13) . . . . ?
Mg1 O2 C21 C22 134.11(10) . . . . ?
Mg1 O2 C21 C22 -22.62(17) 3_566 . . . ?
O2 C21 C22 C23 -64.94(15) . . . . ?
C21 C22 C23 C24 90.06(13) . . . . ?
Mg1 O3 C24 N1 133.66(10) 3_566 . . . ?
Mg1 O3 C24 C23 -47.57(16) 3_566 . . . ?
C25 N1 C24 O3 -0.92(17) . . . . ?
C26 N1 C24 O3 -177.99(11) . . . . ?
C25 N1 C24 C23 -179.70(12) . . . . ?
C26 N1 C24 C23 3.23(17) . . . . ?
C22 C23 C24 O3 -9.51(16) . . . . ?
C22 C23 C24 N1 169.25(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        30.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.376
_refine_diff_density_min         -0.225
_refine_diff_density_rms         0.051
####################################################################### 
# 
# 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_z
_database_code_depnum_ccdc_archive 'CCDC 1545646'
_audit_update_record             
;
2017-04-22 deposited with the CCDC.
2017-08-29 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H88 Mg2 O6'
_chemical_formula_sum            'C58 H88 Mg2 O6'
_chemical_formula_weight         929.90

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'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.3771(6)
_cell_length_b                   11.1182(5)
_cell_length_c                   23.0252(11)
_cell_angle_alpha                90.00
_cell_angle_beta                 101.382(1)
_cell_angle_gamma                90.00
_cell_volume                     2855.2(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9957
_cell_measurement_theta_min      2.072
_cell_measurement_theta_max      30.477

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.082
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1016
_exptl_absorpt_coefficient_mu    0.087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9659
_exptl_absorpt_correction_T_max  0.9930
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX II'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         .
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        0
_diffrn_reflns_number            31112
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.57
_diffrn_reflns_theta_max         29.00
_reflns_number_total             7595
_reflns_number_gt                6050
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0579P)²+0.6850P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refall
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7595
_refine_ls_number_parameters     474
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0534
_refine_ls_R_factor_gt           0.0393
_refine_ls_wR_factor_ref         0.1106
_refine_ls_wR_factor_gt          0.1009
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.54867(3) 0.62291(3) 0.508531(16) 0.02021(9) Uani 1 1 d . . .
O1 O 0.67458(7) 0.70688(7) 0.55149(4) 0.02568(17) Uani 1 1 d . . .
C1 C 0.76277(9) 0.77284(9) 0.58244(5) 0.0213(2) Uani 1 1 d . . .
C2 C 0.86242(10) 0.80787(9) 0.55728(5) 0.0222(2) Uani 1 1 d . . .
C3 C 0.94771(10) 0.88528(10) 0.58953(5) 0.0254(2) Uani 1 1 d . . .
C4 C 0.94057(10) 0.92853(10) 0.64522(5) 0.0273(2) Uani 1 1 d . . .
C5 C 0.84708(10) 0.88762(11) 0.67056(5) 0.0272(2) Uani 1 1 d . . .
C6 C 0.75868(10) 0.80979(10) 0.64146(5) 0.0232(2) Uani 1 1 d . . .
C7 C 0.87629(10) 0.76274(10) 0.49590(5) 0.0251(2) Uani 1 1 d . . .
C8 C 0.65830(10) 0.76633(11) 0.67246(5) 0.0282(2) Uani 1 1 d . . .
C9 C 1.03091(13) 1.01742(14) 0.67712(7) 0.0383(3) Uani 1 1 d . . .
C11 C 0.67615(14) 0.81146(16) 0.73675(6) 0.0413(3) Uani 1 1 d . . .
C12 C 0.53622(11) 0.81494(13) 0.64013(6) 0.0339(3) Uani 1 1 d . . .
C13 C 0.65579(13) 0.62820(13) 0.67509(6) 0.0358(3) Uani 1 1 d . . .
C14 C 0.99497(12) 0.80329(14) 0.47942(6) 0.0356(3) Uani 1 1 d . . .
C15 C 0.77489(12) 0.81409(12) 0.44789(6) 0.0318(3) Uani 1 1 d . . .
C16 C 0.87808(12) 0.62466(11) 0.49458(6) 0.0290(2) Uani 1 1 d . . .
O2 O 0.44053(7) 0.51799(7) 0.54168(3) 0.02329(16) Uani 1 1 d . . .
C21 C 0.36902(9) 0.52952(9) 0.58258(5) 0.0215(2) Uani 1 1 d . . .
C22 C 0.28904(10) 0.62515(10) 0.58007(5) 0.0248(2) Uani 1 1 d . . .
C23 C 0.21137(10) 0.63192(10) 0.61949(5) 0.0258(2) Uani 1 1 d . . .
C24 C 0.21009(9) 0.54380(10) 0.66275(5) 0.0227(2) Uani 1 1 d . . .
C25 C 0.29270(10) 0.45072(10) 0.66561(5) 0.0245(2) Uani 1 1 d . . .
C26 C 0.37169(10) 0.44370(10) 0.62660(5) 0.0243(2) Uani 1 1 d . . .
C27 C 0.11846(11) 0.55090(12) 0.70325(5) 0.0302(3) Uani 1 1 d . . .
C28 C 0.13948(19) 0.66763(16) 0.73995(8) 0.0527(4) Uani 1 1 d . . .
C29 C 0.12952(13) 0.44542(15) 0.74626(7) 0.0403(3) Uani 1 1 d . . .
C30 C -0.00777(13) 0.5511(2) 0.66544(8) 0.0515(4) Uani 1 1 d . . .
O3 O 0.43947(7) 0.73725(7) 0.45592(4) 0.02964(19) Uani 1 1 d . . .
C31 C 0.43969(14) 0.86744(11) 0.46213(7) 0.0409(3) Uani 1 1 d . . .
C32 C 0.31002(15) 0.90263(14) 0.44577(7) 0.0466(4) Uani 1 1 d . . .
C33 C 0.26254(14) 0.81551(15) 0.39646(8) 0.0460(4) Uani 1 1 d . . .
C34 C 0.32905(12) 0.70023(13) 0.41583(7) 0.0360(3) Uani 1 1 d . . .
H3 H 1.0162(13) 0.9117(12) 0.5724(6) 0.028(3) Uiso 1 1 d . . .
H5 H 0.8442(13) 0.9158(14) 0.7107(7) 0.034(4) Uiso 1 1 d . . .
H22 H 0.2853(13) 0.6843(14) 0.5501(7) 0.034(4) Uiso 1 1 d . . .
H23 H 0.1561(13) 0.7004(13) 0.6163(6) 0.032(4) Uiso 1 1 d . . .
H25 H 0.2959(13) 0.3861(13) 0.6946(6) 0.030(4) Uiso 1 1 d . . .
H26 H 0.4261(13) 0.3784(13) 0.6293(6) 0.033(4) Uiso 1 1 d . . .
H91 H 1.001(2) 1.103(2) 0.6704(10) 0.083(7) Uiso 1 1 d . . .
H92 H 1.0563(16) 1.0006(17) 0.7166(9) 0.062(5) Uiso 1 1 d . . .
H93 H 1.105(2) 1.018(2) 0.6628(10) 0.082(7) Uiso 1 1 d . . .
H111 H 0.6133(17) 0.7743(16) 0.7563(8) 0.057(5) Uiso 1 1 d . . .
H112 H 0.7548(16) 0.7840(15) 0.7611(7) 0.046(4) Uiso 1 1 d . . .
H113 H 0.6724(14) 0.9032(16) 0.7387(7) 0.046(4) Uiso 1 1 d . . .
H121 H 0.4721(14) 0.7853(14) 0.6591(7) 0.040(4) Uiso 1 1 d . . .
H122 H 0.5168(13) 0.7908(14) 0.5983(7) 0.039(4) Uiso 1 1 d . . .
H123 H 0.5361(14) 0.9026(15) 0.6411(7) 0.040(4) Uiso 1 1 d . . .
H131 H 0.5873(16) 0.5988(15) 0.6918(7) 0.048(5) Uiso 1 1 d . . .
H132 H 0.6508(14) 0.5879(15) 0.6358(8) 0.045(4) Uiso 1 1 d . . .
H133 H 0.7256(15) 0.6000(15) 0.7007(7) 0.043(4) Uiso 1 1 d . . .
H141 H 1.0014(14) 0.8925(15) 0.4759(7) 0.039(4) Uiso 1 1 d . . .
H142 H 0.9995(14) 0.7675(14) 0.4402(7) 0.040(4) Uiso 1 1 d . . .
H143 H 1.0672(14) 0.7733(15) 0.5081(7) 0.040(4) Uiso 1 1 d . . .
H151 H 0.7839(15) 0.7858(15) 0.4070(8) 0.047(4) Uiso 1 1 d . . .
H152 H 0.7770(13) 0.9060(15) 0.4476(7) 0.037(4) Uiso 1 1 d . . .
H153 H 0.6948(14) 0.7924(13) 0.4535(7) 0.033(4) Uiso 1 1 d . . .
H161 H 0.8775(13) 0.5956(14) 0.4543(7) 0.035(4) Uiso 1 1 d . . .
H162 H 0.9504(15) 0.5950(15) 0.5214(7) 0.041(4) Uiso 1 1 d . . .
H163 H 0.8096(13) 0.5889(14) 0.5074(6) 0.032(4) Uiso 1 1 d . . .
H281 H 0.0799(18) 0.6732(19) 0.7660(9) 0.071(6) Uiso 1 1 d . . .
H282 H 0.229(2) 0.671(2) 0.7667(10) 0.083(7) Uiso 1 1 d . . .
H283 H 0.1241(17) 0.7393(18) 0.7128(9) 0.059(5) Uiso 1 1 d . . .
H291 H 0.0732(16) 0.4560(16) 0.7726(8) 0.057(5) Uiso 1 1 d . . .
H292 H 0.2090(16) 0.4407(15) 0.7730(8) 0.049(5) Uiso 1 1 d . . .
H293 H 0.1121(15) 0.3652(15) 0.7235(7) 0.042(4) Uiso 1 1 d . . .
H301 H -0.0644(17) 0.5543(17) 0.6913(8) 0.062(5) Uiso 1 1 d . . .
H302 H -0.0258(16) 0.6219(16) 0.6369(8) 0.056(5) Uiso 1 1 d . . .
H303 H -0.0202(15) 0.4729(16) 0.6443(7) 0.043(4) Uiso 1 1 d . . .
H311 H 0.4877(16) 0.9012(16) 0.4343(8) 0.053(5) Uiso 1 1 d . . .
H312 H 0.4788(17) 0.8856(17) 0.5011(9) 0.059(5) Uiso 1 1 d . . .
H321 H 0.272(2) 0.888(2) 0.4825(10) 0.085(7) Uiso 1 1 d . . .
H322 H 0.3042(16) 0.9876(18) 0.4327(8) 0.058(5) Uiso 1 1 d . . .
H331 H 0.175(2) 0.802(2) 0.3895(10) 0.083(7) Uiso 1 1 d . . .
H332 H 0.2876(17) 0.8500(18) 0.3602(9) 0.064(6) Uiso 1 1 d . . .
H341 H 0.2867(15) 0.6474(16) 0.4392(8) 0.048(5) Uiso 1 1 d . . .
H342 H 0.3498(15) 0.6554(16) 0.3850(8) 0.046(4) Uiso 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
Mg1 O1 1.8284(9) . ?
Mg1 O2 1.9565(8) . ?
Mg1 O2 1.9652(8) 3_666 ?
Mg1 O3 2.0082(9) . ?
Mg1 Mg1 2.9460(7) 3_666 ?
O1 C1 1.3305(13) . ?
C1 C2 1.4254(15) . ?
C1 C6 1.4292(15) . ?
C2 C3 1.3962(16) . ?
C2 C7 1.5370(15) . ?
C3 C4 1.3867(17) . ?
C3 H3 0.984(14) . ?
C4 C5 1.3869(17) . ?
C4 C9 1.5081(17) . ?
C5 C6 1.3939(16) . ?
C5 H5 0.983(15) . ?
C6 C8 1.5391(16) . ?
C7 C16 1.5357(16) . ?
C7 C14 1.5403(17) . ?
C7 C15 1.5412(16) . ?
C8 C13 1.5374(18) . ?
C8 C11 1.5381(18) . ?
C8 C12 1.5385(17) . ?
C9 H91 1.01(2) . ?
C9 H92 0.92(2) . ?
C9 H93 0.96(2) . ?
C11 H111 1.01(2) . ?
C11 H112 1.005(17) . ?
C11 H113 1.022(18) . ?
C12 H121 0.978(17) . ?
C12 H122 0.981(16) . ?
C12 H123 0.974(17) . ?
C13 H131 0.990(18) . ?
C13 H132 1.002(17) . ?
C13 H133 0.945(17) . ?
C14 H141 0.999(16) . ?
C14 H142 0.997(16) . ?
C14 H143 1.004(16) . ?
C15 H151 1.016(17) . ?
C15 H152 1.022(16) . ?
C15 H153 0.975(15) . ?
C16 H161 0.981(16) . ?
C16 H162 0.983(16) . ?
C16 H163 0.971(15) . ?
O2 C21 1.3666(12) . ?
O2 Mg1 1.9652(8) 3_666 ?
C21 C26 1.3880(15) . ?
C21 C22 1.3933(15) . ?
C22 C23 1.3881(15) . ?
C22 H22 0.948(15) . ?
C23 C24 1.3992(15) . ?
C23 H23 0.981(15) . ?
C24 C25 1.3908(15) . ?
C24 C27 1.5318(15) . ?
C25 C26 1.3925(15) . ?
C25 H25 0.976(14) . ?
C26 H26 0.948(15) . ?
C27 C29 1.5241(18) . ?
C27 C30 1.5254(19) . ?
C27 C28 1.541(2) . ?
C28 H281 0.99(2) . ?
C28 H282 1.08(2) . ?
C28 H283 1.01(2) . ?
C29 H291 0.972(19) . ?
C29 H292 0.990(18) . ?
C29 H293 1.033(17) . ?
C30 H301 0.96(2) . ?
C30 H302 1.019(19) . ?
C30 H303 0.993(17) . ?
O3 C31 1.4545(14) . ?
O3 C34 1.4636(15) . ?
C31 C32 1.501(2) . ?
C31 H311 0.994(19) . ?
C31 H312 0.94(2) . ?
C32 C33 1.509(2) . ?
C32 H321 1.03(2) . ?
C32 H322 0.989(19) . ?
C33 C34 1.510(2) . ?
C33 H331 0.99(2) . ?
C33 H332 1.01(2) . ?
C34 H341 0.984(18) . ?
C34 H342 0.935(18) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mg1 O2 125.39(4) . . ?
O1 Mg1 O2 126.30(4) . 3_666 ?
O2 Mg1 O2 82.61(3) . 3_666 ?
O1 Mg1 O3 109.18(4) . . ?
O2 Mg1 O3 104.54(4) . . ?
O2 Mg1 O3 104.64(4) 3_666 . ?
O1 Mg1 Mg1 141.22(3) . 3_666 ?
O2 Mg1 Mg1 41.42(2) . 3_666 ?
O2 Mg1 Mg1 41.19(2) 3_666 3_666 ?
O3 Mg1 Mg1 109.59(3) . 3_666 ?
C1 O1 Mg1 177.14(7) . . ?
O1 C1 C2 120.60(9) . . ?
O1 C1 C6 120.34(9) . . ?
C2 C1 C6 119.06(10) . . ?
C3 C2 C1 118.51(10) . . ?
C3 C2 C7 120.24(10) . . ?
C1 C2 C7 121.25(10) . . ?
C4 C3 C2 122.97(11) . . ?
C4 C3 H3 117.5(8) . . ?
C2 C3 H3 119.6(8) . . ?
C3 C4 C5 117.70(11) . . ?
C3 C4 C9 121.26(11) . . ?
C5 C4 C9 121.04(11) . . ?
C4 C5 C6 122.82(11) . . ?
C4 C5 H5 117.5(9) . . ?
C6 C5 H5 119.7(9) . . ?
C5 C6 C1 118.66(10) . . ?
C5 C6 C8 120.21(10) . . ?
C1 C6 C8 121.13(10) . . ?
C16 C7 C2 110.41(9) . . ?
C16 C7 C14 105.79(10) . . ?
C2 C7 C14 112.64(10) . . ?
C16 C7 C15 111.54(10) . . ?
C2 C7 C15 109.90(9) . . ?
C14 C7 C15 106.46(10) . . ?
C13 C8 C11 106.73(11) . . ?
C13 C8 C12 110.36(11) . . ?
C11 C8 C12 106.62(10) . . ?
C13 C8 C6 110.68(10) . . ?
C11 C8 C6 112.01(11) . . ?
C12 C8 C6 110.31(10) . . ?
C4 C9 H91 111.2(13) . . ?
C4 C9 H92 113.6(12) . . ?
H91 C9 H92 112.0(17) . . ?
C4 C9 H93 113.2(13) . . ?
H91 C9 H93 103.7(18) . . ?
H92 C9 H93 102.4(18) . . ?
C8 C11 H111 109.1(11) . . ?
C8 C11 H112 111.9(10) . . ?
H111 C11 H112 105.0(14) . . ?
C8 C11 H113 111.7(9) . . ?
H111 C11 H113 110.5(14) . . ?
H112 C11 H113 108.6(13) . . ?
C8 C12 H121 110.4(9) . . ?
C8 C12 H122 112.7(9) . . ?
H121 C12 H122 107.5(13) . . ?
C8 C12 H123 110.2(10) . . ?
H121 C12 H123 108.8(13) . . ?
H122 C12 H123 107.1(13) . . ?
C8 C13 H131 111.5(10) . . ?
C8 C13 H132 114.2(10) . . ?
H131 C13 H132 107.2(14) . . ?
C8 C13 H133 109.6(10) . . ?
H131 C13 H133 106.1(14) . . ?
H132 C13 H133 107.8(14) . . ?
C7 C14 H141 113.1(9) . . ?
C7 C14 H142 108.1(9) . . ?
H141 C14 H142 107.9(13) . . ?
C7 C14 H143 112.6(9) . . ?
H141 C14 H143 108.6(13) . . ?
H142 C14 H143 106.3(13) . . ?
C7 C15 H151 110.6(9) . . ?
C7 C15 H152 111.1(9) . . ?
H151 C15 H152 107.2(13) . . ?
C7 C15 H153 113.6(9) . . ?
H151 C15 H153 108.3(13) . . ?
H152 C15 H153 105.8(12) . . ?
C7 C16 H161 110.5(9) . . ?
C7 C16 H162 109.6(10) . . ?
H161 C16 H162 109.4(13) . . ?
C7 C16 H163 112.9(9) . . ?
H161 C16 H163 107.3(12) . . ?
H162 C16 H163 107.1(13) . . ?
C21 O2 Mg1 135.94(7) . . ?
C21 O2 Mg1 126.52(7) . 3_666 ?
Mg1 O2 Mg1 97.39(3) . 3_666 ?
O2 C21 C26 120.56(9) . . ?
O2 C21 C22 121.05(10) . . ?
C26 C21 C22 118.35(10) . . ?
C23 C22 C21 120.60(10) . . ?
C23 C22 H22 119.7(9) . . ?
C21 C22 H22 119.7(9) . . ?
C22 C23 C24 121.66(10) . . ?
C22 C23 H23 118.3(9) . . ?
C24 C23 H23 120.0(9) . . ?
C25 C24 C23 116.93(10) . . ?
C25 C24 C27 122.97(10) . . ?
C23 C24 C27 120.08(10) . . ?
C24 C25 C26 121.82(10) . . ?
C24 C25 H25 120.9(9) . . ?
C26 C25 H25 117.3(8) . . ?
C21 C26 C25 120.57(10) . . ?
C21 C26 H26 119.6(9) . . ?
C25 C26 H26 119.8(9) . . ?
C29 C27 C30 108.65(12) . . ?
C29 C27 C24 112.16(10) . . ?
C30 C27 C24 109.26(10) . . ?
C29 C27 C28 107.91(12) . . ?
C30 C27 C28 109.77(14) . . ?
C24 C27 C28 109.06(11) . . ?
C27 C28 H281 109.5(12) . . ?
C27 C28 H282 111.4(12) . . ?
H281 C28 H282 109.5(17) . . ?
C27 C28 H283 109.7(11) . . ?
H281 C28 H283 105.7(16) . . ?
H282 C28 H283 110.8(17) . . ?
C27 C29 H291 109.4(11) . . ?
C27 C29 H292 113.2(10) . . ?
H291 C29 H292 104.6(14) . . ?
C27 C29 H293 110.6(9) . . ?
H291 C29 H293 109.7(14) . . ?
H292 C29 H293 109.2(14) . . ?
C27 C30 H301 108.5(11) . . ?
C27 C30 H302 114.6(11) . . ?
H301 C30 H302 107.3(15) . . ?
C27 C30 H303 107.8(10) . . ?
H301 C30 H303 106.7(15) . . ?
H302 C30 H303 111.7(14) . . ?
C31 O3 C34 109.05(9) . . ?
C31 O3 Mg1 125.58(8) . . ?
C34 O3 Mg1 123.66(7) . . ?
O3 C31 C32 104.62(12) . . ?
O3 C31 H311 107.6(10) . . ?
C32 C31 H311 112.2(10) . . ?
O3 C31 H312 107.4(12) . . ?
C32 C31 H312 116.1(12) . . ?
H311 C31 H312 108.5(16) . . ?
C31 C32 C33 102.10(12) . . ?
C31 C32 H321 107.5(13) . . ?
C33 C32 H321 111.6(13) . . ?
C31 C32 H322 109.2(11) . . ?
C33 C32 H322 113.1(11) . . ?
H321 C32 H322 112.7(17) . . ?
C32 C33 C34 103.79(11) . . ?
C32 C33 H331 114.5(13) . . ?
C34 C33 H331 110.8(13) . . ?
C32 C33 H332 105.1(12) . . ?
C34 C33 H332 111.1(11) . . ?
H331 C33 H332 111.2(16) . . ?
O3 C34 C33 105.38(11) . . ?
O3 C34 H341 106.0(10) . . ?
C33 C34 H341 113.4(10) . . ?
O3 C34 H342 108.4(10) . . ?
C33 C34 H342 114.5(11) . . ?
H341 C34 H342 108.7(15) . . ?

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
O1 C1 C2 C3 174.76(9) . . . . ?
C6 C1 C2 C3 -5.12(15) . . . . ?
O1 C1 C2 C7 -4.85(15) . . . . ?
C6 C1 C2 C7 175.27(9) . . . . ?
C1 C2 C3 C4 0.75(16) . . . . ?
C7 C2 C3 C4 -179.63(10) . . . . ?
C2 C3 C4 C5 3.17(17) . . . . ?
C2 C3 C4 C9 -176.56(11) . . . . ?
C3 C4 C5 C6 -2.74(17) . . . . ?
C9 C4 C5 C6 177.00(11) . . . . ?
C4 C5 C6 C1 -1.59(16) . . . . ?
C4 C5 C6 C8 179.13(10) . . . . ?
O1 C1 C6 C5 -174.35(10) . . . . ?
C2 C1 C6 C5 5.53(15) . . . . ?
O1 C1 C6 C8 4.93(15) . . . . ?
C2 C1 C6 C8 -175.19(10) . . . . ?
C3 C2 C7 C16 122.96(11) . . . . ?
C1 C2 C7 C16 -57.43(13) . . . . ?
C3 C2 C7 C14 4.95(15) . . . . ?
C1 C2 C7 C14 -175.45(10) . . . . ?
C3 C2 C7 C15 -113.58(11) . . . . ?
C1 C2 C7 C15 66.02(13) . . . . ?
C5 C6 C8 C13 -123.03(12) . . . . ?
C1 C6 C8 C13 57.70(14) . . . . ?
C5 C6 C8 C11 -4.05(16) . . . . ?
C1 C6 C8 C11 176.68(11) . . . . ?
C5 C6 C8 C12 114.54(12) . . . . ?
C1 C6 C8 C12 -64.73(14) . . . . ?
O1 Mg1 O2 C21 54.71(11) . . . . ?
O2 Mg1 O2 C21 -175.49(12) 3_666 . . . ?
O3 Mg1 O2 C21 -72.21(10) . . . . ?
Mg1 Mg1 O2 C21 -175.49(12) 3_666 . . . ?
O1 Mg1 O2 Mg1 -129.81(5) . . . 3_666 ?
O2 Mg1 O2 Mg1 0.0 3_666 . . 3_666 ?
O3 Mg1 O2 Mg1 103.28(4) . . . 3_666 ?
Mg1 O2 C21 C26 -132.51(10) . . . . ?
Mg1 O2 C21 C26 53.06(13) 3_666 . . . ?
Mg1 O2 C21 C22 49.61(15) . . . . ?
Mg1 O2 C21 C22 -124.82(10) 3_666 . . . ?
O2 C21 C22 C23 175.85(10) . . . . ?
C26 C21 C22 C23 -2.08(17) . . . . ?
C21 C22 C23 C24 -0.17(18) . . . . ?
C22 C23 C24 C25 1.82(17) . . . . ?
C22 C23 C24 C27 -176.70(11) . . . . ?
C23 C24 C25 C26 -1.25(17) . . . . ?
C27 C24 C25 C26 177.23(11) . . . . ?
O2 C21 C26 C25 -175.30(10) . . . . ?
C22 C21 C26 C25 2.64(17) . . . . ?
C24 C25 C26 C21 -0.98(18) . . . . ?
C25 C24 C27 C29 0.19(17) . . . . ?
C23 C24 C27 C29 178.62(12) . . . . ?
C25 C24 C27 C30 -120.34(14) . . . . ?
C23 C24 C27 C30 58.09(16) . . . . ?
C25 C24 C27 C28 119.67(14) . . . . ?
C23 C24 C27 C28 -61.90(15) . . . . ?
O1 Mg1 O3 C31 -16.00(12) . . . . ?
O2 Mg1 O3 C31 120.36(11) . . . . ?
O2 Mg1 O3 C31 -153.63(11) 3_666 . . . ?
Mg1 Mg1 O3 C31 163.47(11) 3_666 . . . ?
O1 Mg1 O3 C34 -179.46(9) . . . . ?
O2 Mg1 O3 C34 -43.09(10) . . . . ?
O2 Mg1 O3 C34 42.92(10) 3_666 . . . ?
Mg1 Mg1 O3 C34 0.02(10) 3_666 . . . ?
C34 O3 C31 C32 22.29(16) . . . . ?
Mg1 O3 C31 C32 -143.19(10) . . . . ?
O3 C31 C32 C33 -36.65(16) . . . . ?
C31 C32 C33 C34 37.26(17) . . . . ?
C31 O3 C34 C33 1.38(16) . . . . ?
Mg1 O3 C34 C33 167.19(10) . . . . ?
C32 C33 C34 O3 -24.28(17) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        29.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.341
_refine_diff_density_min         -0.180
_refine_diff_density_rms         0.041
####################################################################### 
# 
# 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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1463808'
_audit_update_record             
;
2017-04-22 deposited with the CCDC.
2017-08-29 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H76 Mg2 O6'
_chemical_formula_sum            'C52 H76 Mg2 O6'
_chemical_formula_weight         845.75

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'
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'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z'
'-x-1/2, y-1/2, z-1/2'

_cell_length_a                   20.396(3)
_cell_length_b                   44.791(7)
_cell_length_c                   11.0745(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     10117(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    9900
_cell_measurement_theta_min      2.278
_cell_measurement_theta_max      29.125

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.111
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3680
_exptl_absorpt_coefficient_mu    0.093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9683
_exptl_absorpt_correction_T_max  0.9817
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX II'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            84710
_diffrn_reflns_av_R_equivalents  0.0567
_diffrn_reflns_av_sigmaI/netI    0.0316
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_k_max       54
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         2.14
_diffrn_reflns_theta_max         25.50
_reflns_number_total             9556
_reflns_number_gt                7271
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0781P)²+9.8472P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9556
_refine_ls_number_parameters     555
_refine_ls_number_restraints     40
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0628
_refine_ls_wR_factor_ref         0.1802
_refine_ls_wR_factor_gt          0.1644
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.067
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.47303(4) 0.51711(2) 0.89838(8) 0.0387(2) Uani 1 1 d . . .
O11 O 0.48841(9) 0.47532(4) 0.94262(16) 0.0427(5) Uani 1 1 d . . .
O12 O 0.39669(9) 0.53475(4) 0.84288(16) 0.0416(4) Uani 1 1 d . . .
O13 O 0.53881(9) 0.53122(5) 0.77425(17) 0.0466(5) Uani 1 1 d . . .
C1 C 0.52347(15) 0.54110(8) 0.6521(3) 0.0541(8) Uani 1 1 d . . .
H1A H 0.4797 0.5507 0.6492 0.065 Uiso 1 1 calc R . .
H1B H 0.5240 0.5241 0.5951 0.065 Uiso 1 1 calc R . .
C2 C 0.57600(17) 0.56304(8) 0.6215(3) 0.0632(9) Uani 1 1 d . . .
H2A H 0.5651 0.5832 0.6518 0.076 Uiso 1 1 calc R . .
H2B H 0.5835 0.5640 0.5333 0.076 Uiso 1 1 calc R . .
C3 C 0.63470(18) 0.55032(11) 0.6862(4) 0.0808(12) Uani 1 1 d . . .
H3A H 0.6560 0.5346 0.6373 0.097 Uiso 1 1 calc R . .
H3B H 0.6673 0.5661 0.7040 0.097 Uiso 1 1 calc R . .
C4 C 0.60719(15) 0.53772(9) 0.7996(4) 0.0696(10) Uani 1 1 d . . .
H4A H 0.6309 0.5193 0.8227 0.084 Uiso 1 1 calc R . .
H4B H 0.6109 0.5523 0.8663 0.084 Uiso 1 1 calc R . .
C11 C 0.35150(12) 0.54807(6) 0.7748(2) 0.0358(6) Uani 1 1 d . . .
C12 C 0.31274(12) 0.53091(6) 0.6927(2) 0.0345(5) Uani 1 1 d . . .
C13 C 0.26824(13) 0.54581(6) 0.6180(2) 0.0377(6) Uani 1 1 d . . .
H13 H 0.2438 0.5345 0.5612 0.045 Uiso 1 1 calc R . .
C14 C 0.25813(13) 0.57638(6) 0.6230(2) 0.0420(6) Uani 1 1 d . . .
C15 C 0.29452(13) 0.59244(6) 0.7065(3) 0.0435(6) Uani 1 1 d . . .
H15 H 0.2876 0.6134 0.7121 0.052 Uiso 1 1 calc R . .
C16 C 0.34068(13) 0.57943(6) 0.7825(2) 0.0392(6) Uani 1 1 d . . .
C17 C 0.31843(13) 0.49676(6) 0.6874(2) 0.0386(6) Uani 1 1 d . . .
C18 C 0.37920(14) 0.59896(7) 0.8726(3) 0.0475(7) Uani 1 1 d . . .
C19 C 0.20824(17) 0.59140(7) 0.5432(3) 0.0628(9) Uani 1 1 d . . .
H19A H 0.1800 0.6043 0.5924 0.094 Uiso 1 1 calc R . .
H19B H 0.1815 0.5762 0.5030 0.094 Uiso 1 1 calc R . .
H19C H 0.2308 0.6035 0.4824 0.094 Uiso 1 1 calc R . .
C21 C 0.38676(14) 0.48734(7) 0.6433(3) 0.0470(7) Uani 1 1 d . . .
H21A H 0.4200 0.4942 0.7009 0.070 Uiso 1 1 calc R . .
H21B H 0.3952 0.4962 0.5640 0.070 Uiso 1 1 calc R . .
H21C H 0.3887 0.4655 0.6369 0.070 Uiso 1 1 calc R . .
C22 C 0.30375(15) 0.48310(7) 0.8120(3) 0.0493(7) Uani 1 1 d . . .
H22A H 0.2582 0.4873 0.8343 0.074 Uiso 1 1 calc R . .
H22B H 0.3333 0.4918 0.8723 0.074 Uiso 1 1 calc R . .
H22C H 0.3104 0.4614 0.8088 0.074 Uiso 1 1 calc R . .
C23 C 0.26858(16) 0.48278(7) 0.5990(3) 0.0513(7) Uani 1 1 d . . .
H23A H 0.2240 0.4879 0.6245 0.077 Uiso 1 1 calc R . .
H23B H 0.2737 0.4610 0.5989 0.077 Uiso 1 1 calc R . .
H23C H 0.2764 0.4905 0.5175 0.077 Uiso 1 1 calc R . .
C24 C 0.35593(19) 0.63150(8) 0.8724(4) 0.0743(11) Uani 1 1 d . . .
H24A H 0.3819 0.6430 0.9304 0.112 Uiso 1 1 calc R . .
H24B H 0.3095 0.6323 0.8952 0.112 Uiso 1 1 calc R . .
H24C H 0.3615 0.6400 0.7914 0.112 Uiso 1 1 calc R . .
C25 C 0.37064(17) 0.58711(8) 1.0016(3) 0.0630(9) Uani 1 1 d . . .
H25A H 0.3955 0.5997 1.0578 0.094 Uiso 1 1 calc R . .
H25B H 0.3869 0.5665 1.0061 0.094 Uiso 1 1 calc R . .
H25C H 0.3241 0.5875 1.0235 0.094 Uiso 1 1 calc R . .
C26 C 0.45204(14) 0.59933(7) 0.8376(3) 0.0566(8) Uani 1 1 d . . .
H26A H 0.4762 0.6122 0.8936 0.085 Uiso 1 1 calc R . .
H26B H 0.4567 0.6070 0.7552 0.085 Uiso 1 1 calc R . .
H26C H 0.4697 0.5790 0.8417 0.085 Uiso 1 1 calc R . .
C31 C 0.47339(14) 0.44769(6) 0.8880(2) 0.0425(6) Uani 1 1 d . . .
H31A H 0.4264 0.4477 0.8655 0.051 Uiso 1 1 calc R . .
H31B H 0.4800 0.4317 0.9483 0.051 Uiso 1 1 calc R . .
C32 C 0.51324(13) 0.44030(6) 0.7770(2) 0.0390(6) Uani 1 1 d . . .
C33 C 0.49367(16) 0.41696(7) 0.7031(3) 0.0527(7) Uani 1 1 d . . .
H33 H 0.4551 0.4060 0.7221 0.063 Uiso 1 1 calc R . .
C34 C 0.5299(2) 0.40950(9) 0.6020(3) 0.0708(10) Uani 1 1 d . . .
H34 H 0.5155 0.3935 0.5520 0.085 Uiso 1 1 calc R . .
C35 C 0.5856(2) 0.42455(9) 0.5725(3) 0.0698(10) Uani 1 1 d . . .
H35 H 0.6102 0.4192 0.5030 0.084 Uiso 1 1 calc R . .
C36 C 0.60532(18) 0.44749(8) 0.6445(3) 0.0645(9) Uani 1 1 d . . .
H36 H 0.6440 0.4583 0.6248 0.077 Uiso 1 1 calc R . .
C37 C 0.56949(15) 0.45530(7) 0.7466(3) 0.0532(7) Uani 1 1 d . . .
H37 H 0.5842 0.4713 0.7960 0.064 Uiso 1 1 calc R . .
Mg2 Mg 0.45953(4) 0.71813(2) 0.43207(8) 0.0403(2) Uani 1 1 d . . .
O21 O 0.46757(13) 0.7500 0.5508(2) 0.0429(6) Uani 1 2 d S . .
O22 O 0.43159(12) 0.7500 0.3239(2) 0.0438(6) Uani 1 2 d S . .
O23 O 0.52756(9) 0.69245(4) 0.39672(16) 0.0429(4) Uani 1 1 d . . .
O24 O 0.38233(11) 0.69271(6) 0.4734(2) 0.0749(7) Uani 1 1 d D B .
C5 C 0.3823(2) 0.66046(11) 0.4680(5) 0.1082(10) Uani 1 1 d D . .
H5C H 0.4084 0.6519 0.5349 0.130 Uiso 0.30 1 calc PR A 2
H5D H 0.4004 0.6534 0.3902 0.130 Uiso 0.30 1 calc PR A 2
H5A H 0.3823 0.6520 0.5476 0.130 Uiso 0.70 1 d PR A 1
H5B H 0.4201 0.6534 0.4251 0.130 Uiso 0.70 1 d PR A 1
C6A C 0.3206(2) 0.65236(13) 0.4026(6) 0.1082(10) Uani 0.70 1 d PD B 1
H6AA H 0.3080 0.6312 0.4147 0.130 Uiso 0.70 1 calc PR B 1
H6AB H 0.3229 0.6570 0.3152 0.130 Uiso 0.70 1 calc PR B 1
C7A C 0.2763(2) 0.67393(12) 0.4715(7) 0.1082(10) Uani 0.70 1 d PD B 1
H7AA H 0.2623 0.6650 0.5491 0.130 Uiso 0.70 1 calc PR B 1
H7AB H 0.2367 0.6786 0.4234 0.130 Uiso 0.70 1 calc PR B 1
C6B C 0.3106(4) 0.65205(18) 0.4801(16) 0.1082(10) Uani 0.30 1 d PD B 2
H6BA H 0.2892 0.6509 0.3999 0.130 Uiso 0.30 1 calc PR B 2
H6BB H 0.3056 0.6326 0.5215 0.130 Uiso 0.30 1 calc PR B 2
C7B C 0.2818(4) 0.67705(18) 0.5550(13) 0.1082(10) Uani 0.30 1 d PD B 2
H7BA H 0.2336 0.6784 0.5462 0.130 Uiso 0.30 1 calc PR B 2
H7BB H 0.2935 0.6753 0.6414 0.130 Uiso 0.30 1 calc PR B 2
C8 C 0.3168(2) 0.70259(11) 0.4944(5) 0.1082(10) Uani 1 1 d D . .
H8C H 0.2951 0.7077 0.4172 0.130 Uiso 0.30 1 calc PR B 2
H8D H 0.3166 0.7204 0.5471 0.130 Uiso 0.30 1 calc PR B 2
H8A H 0.3047 0.7183 0.4397 0.130 Uiso 0.70 1 d PR B 1
H8B H 0.3113 0.7095 0.5759 0.130 Uiso 0.70 1 d PR B 1
C41 C 0.57424(12) 0.67260(6) 0.3739(2) 0.0365(6) Uani 1 1 d . . .
C42 C 0.61340(14) 0.66098(6) 0.4693(2) 0.0416(6) Uani 1 1 d . . .
C43 C 0.65996(17) 0.63949(7) 0.4425(3) 0.0566(8) Uani 1 1 d . . .
H43 H 0.6854 0.6315 0.5067 0.068 Uiso 1 1 calc R . .
C44 C 0.67106(18) 0.62922(7) 0.3270(3) 0.0628(9) Uani 1 1 d . . .
C45 C 0.63413(15) 0.64135(7) 0.2345(3) 0.0519(7) Uani 1 1 d . . .
H45 H 0.6422 0.6348 0.1543 0.062 Uiso 1 1 calc R . .
C46 C 0.58577(13) 0.66264(6) 0.2535(2) 0.0386(6) Uani 1 1 d . . .
C47 C 0.60672(15) 0.67237(7) 0.5999(2) 0.0483(7) Uani 1 1 d . . .
C48 C 0.54668(14) 0.67505(7) 0.1462(2) 0.0442(7) Uani 1 1 d . . .
C49 C 0.7217(3) 0.60518(11) 0.3033(4) 0.1067(17) Uani 1 1 d U . .
H49A H 0.7283 0.5934 0.3769 0.160 Uiso 1 1 calc R . .
H49B H 0.7632 0.6145 0.2796 0.160 Uiso 1 1 calc R . .
H49C H 0.7063 0.5921 0.2382 0.160 Uiso 1 1 calc R . .
C51 C 0.6541(2) 0.65637(10) 0.6874(3) 0.0754(11) Uani 1 1 d . . .
H51A H 0.6487 0.6646 0.7689 0.113 Uiso 1 1 calc R . .
H51B H 0.6994 0.6595 0.6606 0.113 Uiso 1 1 calc R . .
H51C H 0.6444 0.6349 0.6884 0.113 Uiso 1 1 calc R . .
C52 C 0.53737(17) 0.66639(9) 0.6487(3) 0.0638(9) Uani 1 1 d . . .
H52A H 0.5053 0.6775 0.6004 0.096 Uiso 1 1 calc R . .
H52B H 0.5348 0.6729 0.7331 0.096 Uiso 1 1 calc R . .
H52C H 0.5278 0.6450 0.6438 0.096 Uiso 1 1 calc R . .
C53 C 0.62343(15) 0.70567(7) 0.6042(3) 0.0529(8) Uani 1 1 d . . .
H53A H 0.5926 0.7168 0.5533 0.079 Uiso 1 1 calc R . .
H53B H 0.6682 0.7087 0.5743 0.079 Uiso 1 1 calc R . .
H53C H 0.6203 0.7128 0.6876 0.079 Uiso 1 1 calc R . .
C54 C 0.56771(18) 0.66052(9) 0.0257(3) 0.0655(9) Uani 1 1 d . . .
H54A H 0.6142 0.6647 0.0107 0.098 Uiso 1 1 calc R . .
H54B H 0.5413 0.6687 -0.0403 0.098 Uiso 1 1 calc R . .
H54C H 0.5610 0.6389 0.0302 0.098 Uiso 1 1 calc R . .
C55 C 0.47309(15) 0.66835(8) 0.1608(3) 0.0571(8) Uani 1 1 d . . .
H55A H 0.4562 0.6788 0.2320 0.086 Uiso 1 1 calc R . .
H55B H 0.4667 0.6468 0.1708 0.086 Uiso 1 1 calc R . .
H55C H 0.4495 0.6751 0.0888 0.086 Uiso 1 1 calc R . .
C56 C 0.55861(15) 0.70862(7) 0.1339(3) 0.0499(7) Uani 1 1 d . . .
H56A H 0.5448 0.7187 0.2082 0.075 Uiso 1 1 calc R . .
H56B H 0.5333 0.7164 0.0655 0.075 Uiso 1 1 calc R . .
H56C H 0.6054 0.7123 0.1202 0.075 Uiso 1 1 calc R . .
C61 C 0.4804(2) 0.7500 0.6774(4) 0.0538(11) Uani 1 2 d S . .
H61 H 0.5058 0.7327 0.6975 0.065 Uiso 1 1 d R . .
C62 C 0.4191(2) 0.7500 0.7515(3) 0.0458(9) Uani 1 2 d S . .
C63 C 0.38949(18) 0.72379(8) 0.7867(3) 0.0644(9) Uani 1 1 d . . .
H63 H 0.4091 0.7053 0.7652 0.077 Uiso 1 1 calc R . .
C64 C 0.33164(19) 0.72367(9) 0.8530(3) 0.0738(11) Uani 1 1 d . . .
H64 H 0.3121 0.7053 0.8761 0.089 Uiso 1 1 calc R . .
C65 C 0.3032(3) 0.7500 0.8845(4) 0.0681(14) Uani 1 2 d S . .
H65 H 0.2633 0.7500 0.9287 0.082 Uiso 1 2 calc SR . .
C66 C 0.40761(19) 0.7500 0.2029(4) 0.0503(10) Uani 1 2 d S . .
H66 H 0.4240 0.7327 0.1618 0.060 Uiso 1 1 d R . .
C67 C 0.33362(18) 0.7500 0.1962(3) 0.0430(9) Uani 1 2 d S . .
C68 C 0.29933(16) 0.77646(9) 0.1916(3) 0.0608(8) Uani 1 1 d U . .
H68 H 0.3224 0.7949 0.1932 0.073 Uiso 1 1 calc R . .
C69 C 0.23071(19) 0.77648(12) 0.1845(3) 0.0812(11) Uani 1 1 d U . .
H69 H 0.2072 0.7948 0.1823 0.097 Uiso 1 1 calc R . .
C70 C 0.1980(3) 0.7500 0.1806(5) 0.0855(17) Uani 1 2 d SU . .
H70 H 0.1516 0.7500 0.1752 0.103 Uiso 1 2 calc SR . .


_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
Mg1 O12 1.8509(19) . ?
Mg1 O11 1.9582(19) 5_667 ?
Mg1 O11 1.960(2) . ?
Mg1 O13 2.022(2) . ?
Mg1 Mg1 2.9371(17) 5_667 ?
O11 C31 1.411(3) . ?
O11 Mg1 1.9582(19) 5_667 ?
O12 C11 1.332(3) . ?
O13 C4 1.452(4) . ?
O13 C1 1.458(3) . ?
C1 C2 1.493(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.507(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.486(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C11 C16 1.424(4) . ?
C11 C12 1.429(4) . ?
C12 C13 1.398(4) . ?
C12 C17 1.535(4) . ?
C13 C14 1.386(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(4) . ?
C14 C19 1.506(4) . ?
C15 C16 1.391(4) . ?
C15 H15 0.9500 . ?
C16 C18 1.542(4) . ?
C17 C21 1.536(4) . ?
C17 C22 1.539(4) . ?
C17 C23 1.544(4) . ?
C18 C24 1.533(4) . ?
C18 C25 1.534(5) . ?
C18 C26 1.535(4) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C31 C32 1.510(4) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C37 1.371(4) . ?
C32 C33 1.386(4) . ?
C33 C34 1.382(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.361(5) . ?
C34 H34 0.9500 . ?
C35 C36 1.362(5) . ?
C35 H35 0.9500 . ?
C36 C37 1.391(4) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
Mg2 O23 1.844(2) . ?
Mg2 O21 1.947(2) . ?
Mg2 O22 1.949(2) . ?
Mg2 O24 1.996(2) . ?
Mg2 Mg2 2.8548(19) 7_575 ?
O21 C61 1.426(5) . ?
O21 Mg2 1.947(2) 7_575 ?
O22 C66 1.426(5) . ?
O22 Mg2 1.949(2) 7_575 ?
O23 C41 1.327(3) . ?
O24 C8 1.428(4) . ?
O24 C5 1.446(4) . ?
C5 C6A 1.496(5) . ?
C5 C6B 1.515(5) . ?
C5 H5C 0.9900 . ?
C5 H5D 0.9900 . ?
C5 H5A 0.9602 . ?
C5 H5B 0.9600 . ?
C6A C7A 1.527(5) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C7A C8 1.547(5) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C6B C7B 1.512(6) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C7B C8 1.505(5) . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C8 H8C 0.9900 . ?
C8 H8D 0.9900 . ?
C8 H8A 0.9602 . ?
C8 H8B 0.9601 . ?
C41 C42 1.423(4) . ?
C41 C46 1.426(4) . ?
C42 C43 1.384(4) . ?
C42 C47 1.540(4) . ?
C43 C44 1.379(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.382(4) . ?
C44 C49 1.515(5) . ?
C45 C46 1.388(4) . ?
C45 H45 0.9500 . ?
C46 C48 1.535(4) . ?
C47 C53 1.531(4) . ?
C47 C52 1.538(4) . ?
C47 C51 1.546(4) . ?
C48 C56 1.529(4) . ?
C48 C55 1.539(4) . ?
C48 C54 1.546(4) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55A 0.9800 . ?
C55 H55B 0.9800 . ?
C55 H55C 0.9800 . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C61 C62 1.496(5) . ?
C61 H61 0.9601 . ?
C62 C63 1.376(4) . ?
C62 C63 1.376(4) 7_575 ?
C63 C64 1.389(5) . ?
C63 H63 0.9500 . ?
C64 C65 1.359(4) . ?
C64 H64 0.9500 . ?
C65 C64 1.360(5) 7_575 ?
C65 H65 0.9500 . ?
C66 C67 1.511(5) . ?
C66 H66 0.9602 . ?
C67 C68 1.377(4) . ?
C67 C68 1.377(4) 7_575 ?
C68 C69 1.402(5) . ?
C68 H68 0.9500 . ?
C69 C70 1.361(5) . ?
C69 H69 0.9500 . ?
C70 C69 1.361(5) 7_575 ?
C70 H70 0.9500 . ?

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
O12 Mg1 O11 124.24(9) . 5_667 ?
O12 Mg1 O11 128.70(10) . . ?
O11 Mg1 O11 82.89(9) 5_667 . ?
O12 Mg1 O13 101.48(9) . . ?
O11 Mg1 O13 106.90(9) 5_667 . ?
O11 Mg1 O13 111.23(9) . . ?
O12 Mg1 Mg1 142.41(8) . 5_667 ?
O11 Mg1 Mg1 41.47(6) 5_667 5_667 ?
O11 Mg1 Mg1 41.42(6) . 5_667 ?
O13 Mg1 Mg1 115.81(7) . 5_667 ?
C31 O11 Mg1 128.66(16) . 5_667 ?
C31 O11 Mg1 134.06(16) . . ?
Mg1 O11 Mg1 97.11(9) 5_667 . ?
C11 O12 Mg1 164.00(17) . . ?
C4 O13 C1 108.9(2) . . ?
C4 O13 Mg1 124.7(2) . . ?
C1 O13 Mg1 125.70(17) . . ?
O13 C1 C2 104.8(2) . . ?
O13 C1 H1A 110.8 . . ?
C2 C1 H1A 110.8 . . ?
O13 C1 H1B 110.8 . . ?
C2 C1 H1B 110.8 . . ?
H1A C1 H1B 108.9 . . ?
C1 C2 C3 102.3(3) . . ?
C1 C2 H2A 111.3 . . ?
C3 C2 H2A 111.3 . . ?
C1 C2 H2B 111.3 . . ?
C3 C2 H2B 111.3 . . ?
H2A C2 H2B 109.2 . . ?
C4 C3 C2 104.2(3) . . ?
C4 C3 H3A 110.9 . . ?
C2 C3 H3A 110.9 . . ?
C4 C3 H3B 110.9 . . ?
C2 C3 H3B 110.9 . . ?
H3A C3 H3B 108.9 . . ?
O13 C4 C3 106.0(3) . . ?
O13 C4 H4A 110.5 . . ?
C3 C4 H4A 110.5 . . ?
O13 C4 H4B 110.5 . . ?
C3 C4 H4B 110.5 . . ?
H4A C4 H4B 108.7 . . ?
O12 C11 C16 121.0(2) . . ?
O12 C11 C12 120.1(2) . . ?
C16 C11 C12 118.9(2) . . ?
C13 C12 C11 118.6(2) . . ?
C13 C12 C17 120.1(2) . . ?
C11 C12 C17 121.2(2) . . ?
C14 C13 C12 123.0(2) . . ?
C14 C13 H13 118.5 . . ?
C12 C13 H13 118.5 . . ?
C13 C14 C15 117.3(2) . . ?
C13 C14 C19 121.2(3) . . ?
C15 C14 C19 121.4(3) . . ?
C14 C15 C16 123.3(3) . . ?
C14 C15 H15 118.4 . . ?
C16 C15 H15 118.4 . . ?
C15 C16 C11 118.8(2) . . ?
C15 C16 C18 119.9(2) . . ?
C11 C16 C18 121.3(2) . . ?
C12 C17 C21 110.8(2) . . ?
C12 C17 C22 110.3(2) . . ?
C21 C17 C22 110.7(2) . . ?
C12 C17 C23 112.2(2) . . ?
C21 C17 C23 106.5(2) . . ?
C22 C17 C23 106.2(2) . . ?
C24 C18 C25 107.2(3) . . ?
C24 C18 C26 106.8(3) . . ?
C25 C18 C26 110.4(3) . . ?
C24 C18 C16 112.4(2) . . ?
C25 C18 C16 110.4(3) . . ?
C26 C18 C16 109.6(2) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C21 H21A 109.5 . . ?
C17 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C17 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C17 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C17 C23 H23A 109.5 . . ?
C17 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C17 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C18 C24 H24A 109.5 . . ?
C18 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C18 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C18 C25 H25A 109.5 . . ?
C18 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C18 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C18 C26 H26A 109.5 . . ?
C18 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C18 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O11 C31 C32 115.1(2) . . ?
O11 C31 H31A 108.5 . . ?
C32 C31 H31A 108.5 . . ?
O11 C31 H31B 108.5 . . ?
C32 C31 H31B 108.5 . . ?
H31A C31 H31B 107.5 . . ?
C37 C32 C33 117.7(3) . . ?
C37 C32 C31 122.9(2) . . ?
C33 C32 C31 119.4(3) . . ?
C34 C33 C32 120.5(3) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C35 C34 C33 121.4(3) . . ?
C35 C34 H34 119.3 . . ?
C33 C34 H34 119.3 . . ?
C34 C35 C36 118.7(3) . . ?
C34 C35 H35 120.7 . . ?
C36 C35 H35 120.7 . . ?
C35 C36 C37 120.7(3) . . ?
C35 C36 H36 119.7 . . ?
C37 C36 H36 119.7 . . ?
C32 C37 C36 121.1(3) . . ?
C32 C37 H37 119.5 . . ?
C36 C37 H37 119.5 . . ?
O23 Mg2 O21 122.49(10) . . ?
O23 Mg2 O22 123.11(11) . . ?
O21 Mg2 O22 84.42(9) . . ?
O23 Mg2 O24 106.64(11) . . ?
O21 Mg2 O24 109.24(11) . . ?
O22 Mg2 O24 109.15(11) . . ?
O23 Mg2 Mg2 128.59(7) . 7_575 ?
O21 Mg2 Mg2 42.86(6) . 7_575 ?
O22 Mg2 Mg2 42.91(6) . 7_575 ?
O24 Mg2 Mg2 124.77(8) . 7_575 ?
C61 O21 Mg2 132.76(6) . . ?
C61 O21 Mg2 132.76(6) . 7_575 ?
Mg2 O21 Mg2 94.28(12) . 7_575 ?
C66 O22 Mg2 132.68(7) . . ?
C66 O22 Mg2 132.68(7) . 7_575 ?
Mg2 O22 Mg2 94.17(12) . 7_575 ?
C41 O23 Mg2 176.45(18) . . ?
C8 O24 C5 108.4(3) . . ?
C8 O24 Mg2 126.8(2) . . ?
C5 O24 Mg2 124.1(2) . . ?
O24 C5 C6A 105.3(4) . . ?
O24 C5 C6B 104.2(4) . . ?
O24 C5 H5C 110.9 . . ?
C6B C5 H5C 110.9 . . ?
O24 C5 H5D 110.9 . . ?
C6B C5 H5D 110.9 . . ?
H5C C5 H5D 108.9 . . ?
O24 C5 H5A 111.0 . . ?
C6A C5 H5A 110.5 . . ?
O24 C5 H5B 110.3 . . ?
C6A C5 H5B 110.9 . . ?
H5A C5 H5B 108.9 . . ?
C5 C6A C7A 95.8(4) . . ?
C5 C6A H6AA 112.6 . . ?
C7A C6A H6AA 112.6 . . ?
C5 C6A H6AB 112.6 . . ?
C7A C6A H6AB 112.6 . . ?
H6AA C6A H6AB 110.1 . . ?
C6A C7A C8 106.9(3) . . ?
C6A C7A H7AA 110.3 . . ?
C8 C7A H7AA 110.3 . . ?
C6A C7A H7AB 110.3 . . ?
C8 C7A H7AB 110.3 . . ?
H7AA C7A H7AB 108.6 . . ?
C7B C6B C5 103.8(5) . . ?
C7B C6B H6BA 111.0 . . ?
C5 C6B H6BA 111.0 . . ?
C7B C6B H6BB 111.0 . . ?
C5 C6B H6BB 111.0 . . ?
H6BA C6B H6BB 109.0 . . ?
C8 C7B C6B 97.8(5) . . ?
C8 C7B H7BA 112.2 . . ?
C6B C7B H7BA 112.2 . . ?
C8 C7B H7BB 112.2 . . ?
C6B C7B H7BB 112.2 . . ?
H7BA C7B H7BB 109.8 . . ?
H7BA C7B H8B 109.4 . . ?
H7BB C7B H8B 80.8 . . ?
O24 C8 C7B 106.3(4) . . ?
O24 C8 C7A 102.5(3) . . ?
O24 C8 H8C 110.5 . . ?
C7B C8 H8C 110.5 . . ?
O24 C8 H8D 110.5 . . ?
C7B C8 H8D 110.5 . . ?
H8C C8 H8D 108.7 . . ?
O24 C8 H8A 111.3 . . ?
C7A C8 H8A 111.5 . . ?
O24 C8 H8B 111.1 . . ?
C7A C8 H8B 111.1 . . ?
H8A C8 H8B 109.2 . . ?
O23 C41 C42 120.4(2) . . ?
O23 C41 C46 120.4(2) . . ?
C42 C41 C46 119.2(2) . . ?
C43 C42 C41 118.7(3) . . ?
C43 C42 C47 119.5(3) . . ?
C41 C42 C47 121.8(2) . . ?
C44 C43 C42 122.9(3) . . ?
C44 C43 H43 118.5 . . ?
C42 C43 H43 118.5 . . ?
C43 C44 C45 117.8(3) . . ?
C43 C44 C49 120.6(3) . . ?
C45 C44 C49 121.5(3) . . ?
C44 C45 C46 123.0(3) . . ?
C44 C45 H45 118.5 . . ?
C46 C45 H45 118.5 . . ?
C45 C46 C41 118.3(2) . . ?
C45 C46 C48 120.0(2) . . ?
C41 C46 C48 121.7(2) . . ?
C53 C47 C52 111.3(3) . . ?
C53 C47 C42 109.4(2) . . ?
C52 C47 C42 110.7(3) . . ?
C53 C47 C51 107.0(3) . . ?
C52 C47 C51 105.9(3) . . ?
C42 C47 C51 112.4(3) . . ?
C56 C48 C46 110.0(2) . . ?
C56 C48 C55 110.9(3) . . ?
C46 C48 C55 110.8(2) . . ?
C56 C48 C54 107.1(3) . . ?
C46 C48 C54 111.8(2) . . ?
C55 C48 C54 106.2(2) . . ?
C44 C49 H49A 109.5 . . ?
C44 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C44 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C51 H51A 109.5 . . ?
C47 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C47 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C47 C52 H52A 109.5 . . ?
C47 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C47 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C47 C53 H53A 109.5 . . ?
C47 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
C47 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C48 C54 H54A 109.5 . . ?
C48 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C48 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C48 C55 H55A 109.5 . . ?
C48 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C48 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C48 C56 H56A 109.5 . . ?
C48 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C48 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O21 C61 C62 112.8(3) . . ?
O21 C61 H61 109.1 . . ?
C62 C61 H61 108.9 . . ?
C63 C62 C63 117.1(4) . 7_575 ?
C63 C62 C61 121.5(2) . . ?
C63 C62 C61 121.5(2) 7_575 . ?
C62 C63 C64 121.7(3) . . ?
C62 C63 H63 119.2 . . ?
C64 C63 H63 119.2 . . ?
C65 C64 C63 119.6(4) . . ?
C65 C64 H64 120.2 . . ?
C63 C64 H64 120.2 . . ?
C64 C65 C64 120.3(5) . 7_575 ?
C64 C65 H65 119.8 . . ?
C64 C65 H65 119.8 7_575 . ?
O22 C66 C67 112.9(3) . . ?
O22 C66 H66 109.1 . . ?
C67 C66 H66 108.9 . . ?
C68 C67 C68 118.8(4) . 7_575 ?
C68 C67 C66 120.6(2) . . ?
C68 C67 C66 120.6(2) 7_575 . ?
C67 C68 C69 120.6(4) . . ?
C67 C68 H68 119.7 . . ?
C69 C68 H68 119.7 . . ?
C70 C69 C68 119.3(4) . . ?
C70 C69 H69 120.3 . . ?
C68 C69 H69 120.3 . . ?
C69 C70 C69 121.2(5) 7_575 . ?
C69 C70 H70 119.4 7_575 . ?
C69 C70 H70 119.4 . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.831
_refine_diff_density_min         -0.692
_refine_diff_density_rms         0.051
####################################################################### 
# 
# 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_a_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1545648'
_audit_update_record             
;
2017-04-22 deposited with the CCDC.
2017-08-29 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H58 Mg O4 S2'
_chemical_formula_sum            'C34 H58 Mg O4 S2'
_chemical_formula_weight         619.23

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'
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   14.3828(7)
_cell_length_b                   16.4536(8)
_cell_length_c                   15.7807(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 102.6563(8)
_cell_angle_gamma                90.00
_cell_volume                     3643.7(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9872
_cell_measurement_theta_min      2.167
_cell_measurement_theta_max      30.515

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1352
_exptl_absorpt_coefficient_mu    0.196
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9345
_exptl_absorpt_correction_T_max  0.9712
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX II'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         .
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        0
_diffrn_reflns_number            35284
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0190
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.74
_diffrn_reflns_theta_max         27.00
_reflns_number_total             7948
_reflns_number_gt                6730
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0557P)²+2.5037P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         7948
_refine_ls_number_parameters     422
_refine_ls_number_restraints     34
_refine_ls_R_factor_all          0.0540
_refine_ls_R_factor_gt           0.0447
_refine_ls_wR_factor_ref         0.1221
_refine_ls_wR_factor_gt          0.1145
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_restrained_S_all      1.053
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.35907(4) 0.35129(3) 0.66265(3) 0.02222(13) Uani 1 1 d . A .
S1 S 0.29851(3) 0.16674(3) 0.62253(3) 0.03206(12) Uani 1 1 d . . .
S21 S 0.35136(7) 0.43318(10) 0.47592(7) 0.0335(3) Uani 0.553(3) 1 d PDU A 1
C3 C 0.2670(5) 0.5061(4) 0.4266(4) 0.0800(16) Uani 0.553(3) 1 d PDU A 1
H3A H 0.2676 0.5520 0.4664 0.120 Uiso 0.553(3) 1 calc PR A 1
H3B H 0.2034 0.4814 0.4133 0.120 Uiso 0.553(3) 1 calc PR A 1
H3C H 0.2829 0.5254 0.3728 0.120 Uiso 0.553(3) 1 calc PR A 1
C4 C 0.3345(4) 0.3614(3) 0.3937(3) 0.0688(14) Uani 0.553(3) 1 d PDU A 1
H4A H 0.3792 0.3163 0.4108 0.103 Uiso 0.553(3) 1 calc PR A 1
H4B H 0.3458 0.3865 0.3405 0.103 Uiso 0.553(3) 1 calc PR A 1
H4C H 0.2690 0.3409 0.3832 0.103 Uiso 0.553(3) 1 calc PR A 1
S22 S 0.3301(2) 0.39284(18) 0.45551(12) 0.0611(9) Uani 0.342(3) 1 d PD A 2
C5 C 0.2335(6) 0.4450(6) 0.3884(6) 0.057(2) Uiso 0.342(3) 1 d PD A 2
H5A H 0.1764 0.4108 0.3790 0.086 Uiso 0.342(3) 1 calc PR A 2
H5B H 0.2492 0.4572 0.3324 0.086 Uiso 0.342(3) 1 calc PR A 2
H5C H 0.2215 0.4958 0.4166 0.086 Uiso 0.342(3) 1 calc PR A 2
C6 C 0.4108(7) 0.4812(6) 0.4625(7) 0.073(3) Uiso 0.342(3) 1 d PD A 2
H6A H 0.4633 0.4754 0.5134 0.109 Uiso 0.342(3) 1 calc PR A 2
H6B H 0.3754 0.5312 0.4678 0.109 Uiso 0.342(3) 1 calc PR A 2
H6C H 0.4364 0.4839 0.4099 0.109 Uiso 0.342(3) 1 calc PR A 2
S23 S 0.3034(6) 0.4597(4) 0.4778(4) 0.052(2) Uiso 0.105(3) 1 d PD A 3
C7 C 0.2308(12) 0.4162(13) 0.3824(10) 0.029(4) Uiso 0.105(3) 1 d PD A 3
H7A H 0.1640 0.4304 0.3793 0.044 Uiso 0.105(3) 1 calc PR A 3
H7B H 0.2379 0.3569 0.3845 0.044 Uiso 0.105(3) 1 calc PR A 3
H7C H 0.2507 0.4373 0.3311 0.044 Uiso 0.105(3) 1 calc PR A 3
C8 C 0.4173(15) 0.443(2) 0.451(2) 0.075(9) Uiso 0.105(3) 1 d PD A 3
H8A H 0.4649 0.4305 0.5040 0.112 Uiso 0.105(3) 1 calc PR A 3
H8B H 0.4364 0.4919 0.4238 0.112 Uiso 0.105(3) 1 calc PR A 3
H8C H 0.4124 0.3971 0.4105 0.112 Uiso 0.105(3) 1 calc PR A 3
O1 O 0.36582(9) 0.23686(8) 0.61997(9) 0.0346(3) Uani 1 1 d . . .
O2 O 0.30976(9) 0.39720(9) 0.54560(8) 0.0395(3) Uani 1 1 d . . .
O3 O 0.47268(8) 0.40698(7) 0.70428(8) 0.0249(2) Uani 1 1 d . . .
O4 O 0.27149(8) 0.34743(7) 0.73324(7) 0.0239(2) Uani 1 1 d . . .
C1 C 0.23448(19) 0.15375(16) 0.51352(15) 0.0556(6) Uani 1 1 d . . .
H1A H 0.1919 0.2002 0.4964 0.083 Uiso 1 1 calc R . .
H1B H 0.1968 0.1037 0.5089 0.083 Uiso 1 1 calc R . .
H1C H 0.2794 0.1502 0.4751 0.083 Uiso 1 1 calc R . .
C2 C 0.3719(2) 0.07896(14) 0.63031(18) 0.0577(6) Uani 1 1 d . . .
H2A H 0.4196 0.0803 0.6852 0.087 Uiso 1 1 calc R . .
H2B H 0.4041 0.0781 0.5816 0.087 Uiso 1 1 calc R . .
H2C H 0.3325 0.0301 0.6284 0.087 Uiso 1 1 calc R . .
C11 C 0.55384(11) 0.44159(9) 0.74233(10) 0.0201(3) Uani 1 1 d . A .
C12 C 0.55659(11) 0.52386(9) 0.77245(10) 0.0227(3) Uani 1 1 d . . .
C13 C 0.64352(12) 0.55599(10) 0.81626(11) 0.0270(3) Uani 1 1 d . A .
H13 H 0.6446 0.6099 0.8379 0.032 Uiso 1 1 calc R . .
C14 C 0.72855(12) 0.51320(10) 0.82980(11) 0.0273(3) Uani 1 1 d . . .
C15 C 0.72559(11) 0.43503(10) 0.79669(10) 0.0252(3) Uani 1 1 d . A .
H15 H 0.7835 0.4055 0.8038 0.030 Uiso 1 1 calc R . .
C16 C 0.64147(11) 0.39777(10) 0.75344(10) 0.0224(3) Uani 1 1 d . . .
C17 C 0.46574(12) 0.57667(10) 0.75791(12) 0.0303(4) Uani 1 1 d . A .
C18 C 0.64347(12) 0.30987(11) 0.72055(12) 0.0322(4) Uani 1 1 d . A .
C19 C 0.82123(14) 0.55019(12) 0.87871(15) 0.0420(5) Uani 1 1 d . A .
H19A H 0.8743 0.5280 0.8562 0.063 Uiso 1 1 calc R . .
H19B H 0.8305 0.5372 0.9406 0.063 Uiso 1 1 calc R . .
H19C H 0.8189 0.6093 0.8710 0.063 Uiso 1 1 calc R . .
C21 C 0.20518(10) 0.34802(9) 0.77959(9) 0.0185(3) Uani 1 1 d . A .
C22 C 0.22492(10) 0.31588(9) 0.86588(10) 0.0194(3) Uani 1 1 d . . .
C23 C 0.15294(11) 0.31769(10) 0.91239(10) 0.0238(3) Uani 1 1 d . A .
H23 H 0.1663 0.2963 0.9697 0.029 Uiso 1 1 calc R . .
C24 C 0.06290(11) 0.34908(11) 0.87918(11) 0.0261(3) Uani 1 1 d . . .
C25 C 0.04437(11) 0.37947(10) 0.79498(10) 0.0229(3) Uani 1 1 d . A .
H25 H -0.0171 0.4009 0.7711 0.028 Uiso 1 1 calc R . .
C26 C 0.11236(10) 0.37981(9) 0.74414(9) 0.0192(3) Uani 1 1 d . . .
C27 C 0.32278(11) 0.27936(10) 0.90838(10) 0.0225(3) Uani 1 1 d . A .
C28 C 0.08654(11) 0.41371(10) 0.65096(10) 0.0242(3) Uani 1 1 d . A .
C29 C -0.01215(14) 0.35012(15) 0.93271(13) 0.0442(5) Uani 1 1 d . A .
H29A H -0.0040 0.3026 0.9711 0.066 Uiso 1 1 calc R . .
H29B H -0.0756 0.3486 0.8941 0.066 Uiso 1 1 calc R . .
H29C H -0.0056 0.3998 0.9678 0.066 Uiso 1 1 calc R . .
C31 C 0.48696(16) 0.66442(11) 0.79051(16) 0.0470(5) Uani 1 1 d . . .
H31A H 0.4281 0.6964 0.7773 0.071 Uiso 1 1 calc R A .
H31B H 0.5339 0.6888 0.7615 0.071 Uiso 1 1 calc R . .
H31C H 0.5124 0.6639 0.8534 0.071 Uiso 1 1 calc R . .
C32 C 0.39447(14) 0.54127(12) 0.80715(14) 0.0389(4) Uani 1 1 d . . .
H32A H 0.3374 0.5755 0.7974 0.058 Uiso 1 1 calc R A .
H32B H 0.4236 0.5395 0.8694 0.058 Uiso 1 1 calc R . .
H32C H 0.3768 0.4861 0.7862 0.058 Uiso 1 1 calc R . .
C33 C 0.41922(14) 0.58265(12) 0.66064(13) 0.0390(4) Uani 1 1 d . . .
H33A H 0.3598 0.6137 0.6530 0.059 Uiso 1 1 calc R A .
H33B H 0.4054 0.5279 0.6367 0.059 Uiso 1 1 calc R . .
H33C H 0.4628 0.6101 0.6302 0.059 Uiso 1 1 calc R . .
C34 C 0.74622(15) 0.27732(15) 0.73348(19) 0.0577(7) Uani 1 1 d . . .
H34A H 0.7449 0.2221 0.7099 0.087 Uiso 1 1 calc R A .
H34B H 0.7760 0.2764 0.7956 0.087 Uiso 1 1 calc R . .
H34C H 0.7830 0.3127 0.7031 0.087 Uiso 1 1 calc R . .
C35 C 0.60055(14) 0.30422(14) 0.62237(13) 0.0420(5) Uani 1 1 d . . .
H35A H 0.5976 0.2471 0.6043 0.063 Uiso 1 1 calc R A .
H35B H 0.6405 0.3347 0.5906 0.063 Uiso 1 1 calc R . .
H35C H 0.5361 0.3272 0.6098 0.063 Uiso 1 1 calc R . .
C36 C 0.58929(14) 0.25440(11) 0.77124(14) 0.0391(4) Uani 1 1 d . . .
H36A H 0.5884 0.1988 0.7487 0.059 Uiso 1 1 calc R A .
H36B H 0.5238 0.2741 0.7645 0.059 Uiso 1 1 calc R . .
H36C H 0.6211 0.2548 0.8329 0.059 Uiso 1 1 calc R . .
C41 C 0.32344(13) 0.24371(13) 0.99864(11) 0.0351(4) Uani 1 1 d . . .
H41A H 0.3097 0.2869 1.0369 0.053 Uiso 1 1 calc R A .
H41B H 0.3863 0.2204 1.0232 0.053 Uiso 1 1 calc R . .
H41C H 0.2748 0.2012 0.9933 0.053 Uiso 1 1 calc R . .
C42 C 0.40116(12) 0.34455(11) 0.92031(12) 0.0322(4) Uani 1 1 d . . .
H42A H 0.3857 0.3886 0.9567 0.048 Uiso 1 1 calc R A .
H42B H 0.4053 0.3663 0.8635 0.048 Uiso 1 1 calc R . .
H42C H 0.4624 0.3203 0.9484 0.048 Uiso 1 1 calc R . .
C43 C 0.34840(12) 0.20923(11) 0.85352(12) 0.0303(4) Uani 1 1 d . . .
H43A H 0.4098 0.1859 0.8826 0.045 Uiso 1 1 calc R A .
H43B H 0.3528 0.2298 0.7962 0.045 Uiso 1 1 calc R . .
H43C H 0.2990 0.1673 0.8467 0.045 Uiso 1 1 calc R . .
C44 C -0.01723(13) 0.44377(13) 0.62626(12) 0.0367(4) Uani 1 1 d . . .
H44A H -0.0264 0.4874 0.6659 0.055 Uiso 1 1 calc R A .
H44B H -0.0604 0.3987 0.6307 0.055 Uiso 1 1 calc R . .
H44C H -0.0309 0.4643 0.5665 0.055 Uiso 1 1 calc R . .
C45 C 0.14978(13) 0.48700(11) 0.64234(12) 0.0315(4) Uani 1 1 d . . .
H45A H 0.1373 0.5309 0.6803 0.047 Uiso 1 1 calc R A .
H45B H 0.1355 0.5059 0.5820 0.047 Uiso 1 1 calc R . .
H45C H 0.2169 0.4710 0.6592 0.047 Uiso 1 1 calc R . .
C46 C 0.09612(13) 0.34669(11) 0.58525(11) 0.0295(4) Uani 1 1 d . . .
H46A H 0.1618 0.3264 0.5977 0.044 Uiso 1 1 calc R A .
H46B H 0.0802 0.3691 0.5263 0.044 Uiso 1 1 calc R . .
H46C H 0.0525 0.3020 0.5899 0.044 Uiso 1 1 calc R . .


_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
Mg1 O4 1.8565(12) . ?
Mg1 O3 1.8630(12) . ?
Mg1 O2 1.9777(14) . ?
Mg1 O1 2.0091(14) . ?
S1 O1 1.5124(13) . ?
S1 C2 1.777(2) . ?
S1 C1 1.777(2) . ?
S21 O2 1.4853(15) . ?
S21 C4 1.732(5) . ?
S21 C3 1.762(5) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
S22 O2 1.514(2) . ?
S22 C5 1.773(8) . ?
S22 C6 1.849(9) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
S23 O2 1.472(6) . ?
S23 C7 1.783(13) . ?
S23 C8 1.801(15) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
O3 C11 1.3192(18) . ?
O4 C21 1.3230(18) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C11 C16 1.429(2) . ?
C11 C12 1.432(2) . ?
C12 C13 1.393(2) . ?
C12 C17 1.544(2) . ?
C13 C14 1.387(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(2) . ?
C14 C19 1.514(2) . ?
C15 C16 1.394(2) . ?
C15 H15 0.9500 . ?
C16 C18 1.539(2) . ?
C17 C32 1.531(3) . ?
C17 C33 1.537(3) . ?
C17 C31 1.541(2) . ?
C18 C36 1.534(3) . ?
C18 C35 1.540(3) . ?
C18 C34 1.543(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 C26 1.429(2) . ?
C21 C22 1.430(2) . ?
C22 C23 1.394(2) . ?
C22 C27 1.542(2) . ?
C23 C24 1.386(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.390(2) . ?
C24 C29 1.510(2) . ?
C25 C26 1.394(2) . ?
C25 H25 0.9500 . ?
C26 C28 1.540(2) . ?
C27 C43 1.535(2) . ?
C27 C42 1.537(2) . ?
C27 C41 1.538(2) . ?
C28 C45 1.534(2) . ?
C28 C44 1.539(2) . ?
C28 C46 1.540(2) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?

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
O4 Mg1 O3 117.60(6) . . ?
O4 Mg1 O2 114.95(6) . . ?
O3 Mg1 O2 104.40(6) . . ?
O4 Mg1 O1 104.96(6) . . ?
O3 Mg1 O1 118.43(6) . . ?
O2 Mg1 O1 94.51(6) . . ?
O1 S1 C2 104.34(11) . . ?
O1 S1 C1 105.36(10) . . ?
C2 S1 C1 98.23(13) . . ?
O2 S21 C4 105.7(2) . . ?
O2 S21 C3 104.3(2) . . ?
C4 S21 C3 99.4(3) . . ?
O2 S22 C5 104.5(3) . . ?
O2 S22 C6 98.9(4) . . ?
C5 S22 C6 93.1(5) . . ?
S22 C5 H5A 109.5 . . ?
S22 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
S22 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
S22 C6 H6A 109.5 . . ?
S22 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
S22 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O2 S23 C7 105.4(8) . . ?
O2 S23 C8 98.6(12) . . ?
C7 S23 C8 97.7(13) . . ?
S23 C7 H7A 109.5 . . ?
S23 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
S23 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
S23 C8 H8A 109.5 . . ?
S23 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
S23 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
S1 O1 Mg1 128.88(8) . . ?
S23 O2 Mg1 153.9(3) . . ?
S21 O2 Mg1 136.35(9) . . ?
S22 O2 Mg1 139.05(12) . . ?
C11 O3 Mg1 173.25(11) . . ?
C21 O4 Mg1 176.00(11) . . ?
S1 C1 H1A 109.5 . . ?
S1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
S1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
S1 C2 H2A 109.5 . . ?
S1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
S1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O3 C11 C16 120.45(14) . . ?
O3 C11 C12 121.09(14) . . ?
C16 C11 C12 118.46(14) . . ?
C13 C12 C11 118.66(14) . . ?
C13 C12 C17 119.90(14) . . ?
C11 C12 C17 121.44(14) . . ?
C14 C13 C12 123.31(15) . . ?
C14 C13 H13 118.3 . . ?
C12 C13 H13 118.3 . . ?
C15 C14 C13 117.39(15) . . ?
C15 C14 C19 121.09(16) . . ?
C13 C14 C19 121.52(16) . . ?
C14 C15 C16 122.99(15) . . ?
C14 C15 H15 118.5 . . ?
C16 C15 H15 118.5 . . ?
C15 C16 C11 119.06(14) . . ?
C15 C16 C18 120.00(14) . . ?
C11 C16 C18 120.92(14) . . ?
C32 C17 C33 109.75(15) . . ?
C32 C17 C31 107.02(17) . . ?
C33 C17 C31 106.52(16) . . ?
C32 C17 C12 110.46(14) . . ?
C33 C17 C12 110.70(15) . . ?
C31 C17 C12 112.24(15) . . ?
C36 C18 C16 109.52(14) . . ?
C36 C18 C35 110.56(15) . . ?
C16 C18 C35 111.30(16) . . ?
C36 C18 C34 107.81(18) . . ?
C16 C18 C34 111.70(15) . . ?
C35 C18 C34 105.86(16) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O4 C21 C26 120.74(13) . . ?
O4 C21 C22 120.45(13) . . ?
C26 C21 C22 118.80(13) . . ?
C23 C22 C21 118.55(13) . . ?
C23 C22 C27 119.44(13) . . ?
C21 C22 C27 122.01(13) . . ?
C24 C23 C22 123.29(14) . . ?
C24 C23 H23 118.4 . . ?
C22 C23 H23 118.4 . . ?
C23 C24 C25 117.58(14) . . ?
C23 C24 C29 121.07(15) . . ?
C25 C24 C29 121.34(15) . . ?
C24 C25 C26 122.68(14) . . ?
C24 C25 H25 118.7 . . ?
C26 C25 H25 118.7 . . ?
C25 C26 C21 119.09(13) . . ?
C25 C26 C28 119.87(13) . . ?
C21 C26 C28 121.04(13) . . ?
C43 C27 C42 109.47(14) . . ?
C43 C27 C41 106.39(14) . . ?
C42 C27 C41 107.28(14) . . ?
C43 C27 C22 110.89(13) . . ?
C42 C27 C22 110.87(13) . . ?
C41 C27 C22 111.79(13) . . ?
C45 C28 C44 106.61(14) . . ?
C45 C28 C26 110.22(13) . . ?
C44 C28 C26 112.07(13) . . ?
C45 C28 C46 111.14(14) . . ?
C44 C28 C46 106.53(14) . . ?
C26 C28 C46 110.18(13) . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C17 C31 H31A 109.5 . . ?
C17 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C17 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C17 C32 H32A 109.5 . . ?
C17 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C17 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C17 C33 H33A 109.5 . . ?
C17 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C17 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C18 C34 H34A 109.5 . . ?
C18 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C18 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C18 C35 H35A 109.5 . . ?
C18 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C18 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C18 C36 H36A 109.5 . . ?
C18 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C18 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C27 C41 H41A 109.5 . . ?
C27 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C27 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C27 C42 H42A 109.5 . . ?
C27 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C27 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C27 C43 H43A 109.5 . . ?
C27 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C27 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C28 C44 H44A 109.5 . . ?
C28 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C28 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C28 C45 H45A 109.5 . . ?
C28 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C28 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C28 C46 H46A 109.5 . . ?
C28 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C28 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?

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
C2 S1 O1 Mg1 -150.20(13) . . . . ?
C1 S1 O1 Mg1 106.89(13) . . . . ?
O4 Mg1 O1 S1 14.96(12) . . . . ?
O3 Mg1 O1 S1 148.57(10) . . . . ?
O2 Mg1 O1 S1 -102.38(11) . . . . ?
C7 S23 O2 S21 91.7(8) . . . . ?
C8 S23 O2 S21 -8.8(12) . . . . ?
C7 S23 O2 S22 52.8(7) . . . . ?
C8 S23 O2 S22 -47.7(12) . . . . ?
C7 S23 O2 Mg1 173.0(7) . . . . ?
C8 S23 O2 Mg1 72.5(14) . . . . ?
C4 S21 O2 S23 -110.9(5) . . . . ?
C3 S21 O2 S23 -6.6(5) . . . . ?
C4 S21 O2 S22 -3.7(3) . . . . ?
C3 S21 O2 S22 100.6(3) . . . . ?
C4 S21 O2 Mg1 108.1(3) . . . . ?
C3 S21 O2 Mg1 -147.6(3) . . . . ?
C5 S22 O2 S23 -44.3(5) . . . . ?
C6 S22 O2 S23 51.3(5) . . . . ?
C5 S22 O2 S21 -86.7(4) . . . . ?
C6 S22 O2 S21 8.9(4) . . . . ?
C5 S22 O2 Mg1 171.2(4) . . . . ?
C6 S22 O2 Mg1 -93.2(4) . . . . ?
O4 Mg1 O2 S23 110.3(8) . . . . ?
O3 Mg1 O2 S23 -20.0(8) . . . . ?
O1 Mg1 O2 S23 -140.9(8) . . . . ?
O4 Mg1 O2 S21 160.25(16) . . . . ?
O3 Mg1 O2 S21 29.93(18) . . . . ?
O1 Mg1 O2 S21 -90.95(17) . . . . ?
O4 Mg1 O2 S22 -155.0(3) . . . . ?
O3 Mg1 O2 S22 74.6(3) . . . . ?
O1 Mg1 O2 S22 -46.2(3) . . . . ?
O3 C11 C12 C13 176.66(14) . . . . ?
C16 C11 C12 C13 -4.1(2) . . . . ?
O3 C11 C12 C17 -2.9(2) . . . . ?
C16 C11 C12 C17 176.35(14) . . . . ?
C11 C12 C13 C14 2.2(2) . . . . ?
C17 C12 C13 C14 -178.20(16) . . . . ?
C12 C13 C14 C15 0.8(3) . . . . ?
C12 C13 C14 C19 -179.27(17) . . . . ?
C13 C14 C15 C16 -2.0(3) . . . . ?
C19 C14 C15 C16 178.11(17) . . . . ?
C14 C15 C16 C11 0.0(2) . . . . ?
C14 C15 C16 C18 -178.39(16) . . . . ?
O3 C11 C16 C15 -177.72(14) . . . . ?
C12 C11 C16 C15 3.0(2) . . . . ?
O3 C11 C16 C18 0.7(2) . . . . ?
C12 C11 C16 C18 -178.57(15) . . . . ?
C13 C12 C17 C32 -115.22(17) . . . . ?
C11 C12 C17 C32 64.3(2) . . . . ?
C13 C12 C17 C33 123.01(17) . . . . ?
C11 C12 C17 C33 -57.4(2) . . . . ?
C13 C12 C17 C31 4.1(2) . . . . ?
C11 C12 C17 C31 -176.33(17) . . . . ?
C15 C16 C18 C36 113.45(17) . . . . ?
C11 C16 C18 C36 -64.9(2) . . . . ?
C15 C16 C18 C35 -123.99(17) . . . . ?
C11 C16 C18 C35 57.6(2) . . . . ?
C15 C16 C18 C34 -5.9(3) . . . . ?
C11 C16 C18 C34 175.72(18) . . . . ?
O4 C21 C22 C23 -179.97(14) . . . . ?
C26 C21 C22 C23 -0.7(2) . . . . ?
O4 C21 C22 C27 -0.1(2) . . . . ?
C26 C21 C22 C27 179.12(13) . . . . ?
C21 C22 C23 C24 0.1(2) . . . . ?
C27 C22 C23 C24 -179.77(15) . . . . ?
C22 C23 C24 C25 0.5(3) . . . . ?
C22 C23 C24 C29 -179.51(18) . . . . ?
C23 C24 C25 C26 -0.4(3) . . . . ?
C29 C24 C25 C26 179.60(17) . . . . ?
C24 C25 C26 C21 -0.2(2) . . . . ?
C24 C25 C26 C28 179.41(15) . . . . ?
O4 C21 C26 C25 -179.94(14) . . . . ?
C22 C21 C26 C25 0.8(2) . . . . ?
O4 C21 C26 C28 0.4(2) . . . . ?
C22 C21 C26 C28 -178.84(13) . . . . ?
C23 C22 C27 C43 122.35(16) . . . . ?
C21 C22 C27 C43 -57.47(19) . . . . ?
C23 C22 C27 C42 -115.83(16) . . . . ?
C21 C22 C27 C42 64.35(19) . . . . ?
C23 C22 C27 C41 3.8(2) . . . . ?
C21 C22 C27 C41 -176.00(15) . . . . ?
C25 C26 C28 C45 118.33(16) . . . . ?
C21 C26 C28 C45 -62.03(19) . . . . ?
C25 C26 C28 C44 -0.2(2) . . . . ?
C21 C26 C28 C44 179.41(15) . . . . ?
C25 C26 C28 C46 -118.65(16) . . . . ?
C21 C26 C28 C46 60.98(18) . . . . ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.830
_refine_diff_density_min         -0.626
_refine_diff_density_rms         0.048
####################################################################### 
# 
# 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_z_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1545641'
_audit_update_record             
;
2017-04-22 deposited with the CCDC.
2017-08-29 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C42 H70 Mg2 N2 O6, 3(C4 H8 O)'
_chemical_formula_sum            'C54 H94 Mg2 N2 O9'
_chemical_formula_weight         963.93

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.5726(12)
_cell_length_b                   15.9574(8)
_cell_length_c                   16.2479(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 112.1687(7)
_cell_angle_gamma                90.00
_cell_volume                     5660.0(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7577
_cell_measurement_theta_min      2.299
_cell_measurement_theta_max      29.888

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2112
_exptl_absorpt_coefficient_mu    0.095
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9631
_exptl_absorpt_correction_T_max  0.9813
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX II'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         .
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        0
_diffrn_reflns_number            27031
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0253
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.30
_diffrn_reflns_theta_max         28.00
_reflns_number_total             6804
_reflns_number_gt                5256
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1057P)²+4.9642P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         6804
_refine_ls_number_parameters     312
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0749
_refine_ls_R_factor_gt           0.0582
_refine_ls_wR_factor_ref         0.1837
_refine_ls_wR_factor_gt          0.1679
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.075
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.22128(3) 0.20165(4) 0.54921(4) 0.02347(16) Uani 1 1 d . . .
N1 N 0.29503(8) 0.52833(10) 0.57233(10) 0.0305(3) Uani 1 1 d . . .
O1 O 0.19876(6) 0.21916(8) 0.64526(9) 0.0311(3) Uani 1 1 d . . .
O2 O 0.19657(6) 0.28206(8) 0.45209(8) 0.0260(3) Uani 1 1 d . . .
O3 O 0.29252(6) 0.41566(8) 0.48966(9) 0.0301(3) Uani 1 1 d . . .
C1 C 0.17848(8) 0.24039(10) 0.70810(11) 0.0250(4) Uani 1 1 d . . .
C2 C 0.21541(9) 0.28997(11) 0.78204(12) 0.0262(4) Uani 1 1 d . . .
C3 C 0.19161(10) 0.31205(11) 0.84600(13) 0.0311(4) Uani 1 1 d . . .
H3 H 0.2161 0.3454 0.8949 0.037 Uiso 1 1 calc R . .
C4 C 0.13429(10) 0.28758(12) 0.84129(13) 0.0335(4) Uani 1 1 d . . .
C5 C 0.09924(9) 0.23822(12) 0.76973(13) 0.0303(4) Uani 1 1 d . . .
H5 H 0.0597 0.2210 0.7658 0.036 Uiso 1 1 calc R . .
C6 C 0.11971(8) 0.21287(11) 0.70325(12) 0.0257(4) Uani 1 1 d . . .
C7 C 0.28008(9) 0.31774(12) 0.79238(12) 0.0301(4) Uani 1 1 d . . .
C8 C 0.07916(9) 0.15662(12) 0.62678(12) 0.0295(4) Uani 1 1 d . . .
C9 C 0.11054(12) 0.31339(16) 0.91207(17) 0.0500(6) Uani 1 1 d . . .
H9A H 0.1452 0.3240 0.9680 0.075 Uiso 1 1 calc R . .
H9B H 0.0851 0.2684 0.9209 0.075 Uiso 1 1 calc R . .
H9C H 0.0860 0.3645 0.8932 0.075 Uiso 1 1 calc R . .
C11 C 0.31238(11) 0.36859(15) 0.87819(14) 0.0429(5) Uani 1 1 d . . .
H11A H 0.2896 0.4205 0.8759 0.064 Uiso 1 1 calc R . .
H11B H 0.3542 0.3822 0.8835 0.064 Uiso 1 1 calc R . .
H11C H 0.3139 0.3353 0.9297 0.064 Uiso 1 1 calc R . .
C12 C 0.27741(10) 0.37505(13) 0.71465(14) 0.0381(5) Uani 1 1 d . . .
H12A H 0.2573 0.3453 0.6583 0.057 Uiso 1 1 calc R . .
H12B H 0.3191 0.3906 0.7211 0.057 Uiso 1 1 calc R . .
H12C H 0.2541 0.4258 0.7151 0.057 Uiso 1 1 calc R . .
C13 C 0.32051(10) 0.24097(14) 0.79747(15) 0.0381(5) Uani 1 1 d . . .
H13A H 0.3006 0.2052 0.7455 0.057 Uiso 1 1 calc R . .
H13B H 0.3263 0.2093 0.8517 0.057 Uiso 1 1 calc R . .
H13C H 0.3604 0.2594 0.7985 0.057 Uiso 1 1 calc R . .
C14 C 0.06197(12) 0.20376(16) 0.53787(14) 0.0451(5) Uani 1 1 d . . .
H14A H 0.0394 0.2549 0.5396 0.068 Uiso 1 1 calc R . .
H14B H 0.0362 0.1678 0.4893 0.068 Uiso 1 1 calc R . .
H14C H 0.0993 0.2186 0.5282 0.068 Uiso 1 1 calc R . .
C15 C 0.11229(10) 0.07398(12) 0.62553(15) 0.0362(4) Uani 1 1 d . . .
H15A H 0.1521 0.0861 0.6220 0.054 Uiso 1 1 calc R . .
H15B H 0.0874 0.0407 0.5738 0.054 Uiso 1 1 calc R . .
H15C H 0.1185 0.0424 0.6800 0.054 Uiso 1 1 calc R . .
C16 C 0.01872(9) 0.13262(14) 0.63574(14) 0.0386(5) Uani 1 1 d . . .
H16A H -0.0051 0.1834 0.6339 0.058 Uiso 1 1 calc R . .
H16B H 0.0275 0.1037 0.6924 0.058 Uiso 1 1 calc R . .
H16C H -0.0048 0.0955 0.5867 0.058 Uiso 1 1 calc R . .
C21 C 0.14515(9) 0.33281(12) 0.40940(13) 0.0323(4) Uani 1 1 d . . .
H21A H 0.1196 0.3343 0.4457 0.039 Uiso 1 1 calc R . .
H21B H 0.1204 0.3076 0.3512 0.039 Uiso 1 1 calc R . .
C22 C 0.16204(9) 0.42198(12) 0.39474(13) 0.0331(4) Uani 1 1 d . . .
H22A H 0.1242 0.4523 0.3586 0.040 Uiso 1 1 calc R . .
H22B H 0.1887 0.4200 0.3601 0.040 Uiso 1 1 calc R . .
C23 C 0.19504(9) 0.47178(13) 0.48044(14) 0.0353(4) Uani 1 1 d . . .
H23A H 0.1816 0.5309 0.4697 0.042 Uiso 1 1 calc R . .
H23B H 0.1818 0.4498 0.5273 0.042 Uiso 1 1 calc R . .
C24 C 0.26402(9) 0.46983(10) 0.51502(12) 0.0262(4) Uani 1 1 d . . .
C25 C 0.36163(10) 0.53064(15) 0.60308(16) 0.0429(5) Uani 1 1 d . . .
H25A H 0.3745 0.5077 0.5569 0.064 Uiso 1 1 calc R . .
H25B H 0.3794 0.4970 0.6573 0.064 Uiso 1 1 calc R . .
H25C H 0.3758 0.5887 0.6157 0.064 Uiso 1 1 calc R . .
C26 C 0.26686(11) 0.59112(13) 0.61053(15) 0.0410(5) Uani 1 1 d . . .
H26A H 0.2276 0.5699 0.6095 0.061 Uiso 1 1 calc R . .
H26B H 0.2600 0.6429 0.5756 0.061 Uiso 1 1 calc R . .
H26C H 0.2941 0.6027 0.6720 0.061 Uiso 1 1 calc R . .
O4 O 0.09867(16) 0.5227(2) 0.5893(3) 0.1127(10) Uani 1 1 d U . .
C41 C 0.0592(2) 0.5777(3) 0.6003(4) 0.1107(14) Uani 1 1 d U . .
H41A H 0.0335 0.6017 0.5420 0.133 Uiso 1 1 calc R . .
H41B H 0.0822 0.6240 0.6390 0.133 Uiso 1 1 calc R . .
C42 C 0.0199(2) 0.5382(4) 0.6400(3) 0.1186(16) Uani 1 1 d U . .
H42A H -0.0223 0.5321 0.5957 0.142 Uiso 1 1 calc R . .
H42B H 0.0189 0.5718 0.6906 0.142 Uiso 1 1 calc R . .
C43 C 0.04872(18) 0.4528(3) 0.6712(3) 0.0911(11) Uani 1 1 d U . .
H43A H 0.0605 0.4461 0.7362 0.109 Uiso 1 1 calc R . .
H43B H 0.0205 0.4069 0.6401 0.109 Uiso 1 1 calc R . .
C44 C 0.1024(2) 0.4548(3) 0.6474(3) 0.0898(11) Uani 1 1 d U . .
H44A H 0.1398 0.4606 0.7019 0.108 Uiso 1 1 calc R . .
H44B H 0.1053 0.4015 0.6181 0.108 Uiso 1 1 calc R . .
O5 O 0.5000 0.4507(2) 0.7500 0.0811(10) Uani 1 2 d S . .
C51 C 0.5127(2) 0.3997(2) 0.6883(2) 0.0879(12) Uani 1 1 d . . .
H51A H 0.5559 0.4068 0.6949 0.106 Uiso 1 1 calc R . .
H51B H 0.4860 0.4157 0.6270 0.106 Uiso 1 1 calc R . .
C52 C 0.5012(2) 0.3118(2) 0.7054(2) 0.0917(12) Uani 1 1 d . . .
H52A H 0.4619 0.2919 0.6605 0.110 Uiso 1 1 calc R . .
H52B H 0.5346 0.2750 0.7038 0.110 Uiso 1 1 calc R . .


_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
Mg1 O1 1.8494(13) . ?
Mg1 O2 1.9448(13) . ?
Mg1 O2 1.9617(13) 7_556 ?
Mg1 O3 1.9630(14) 7_556 ?
Mg1 Mg1 2.8993(11) 7_556 ?
N1 C24 1.326(2) . ?
N1 C25 1.457(3) . ?
N1 C26 1.463(2) . ?
O1 C1 1.324(2) . ?
O2 C21 1.404(2) . ?
O2 Mg1 1.9618(13) 7_556 ?
O3 C24 1.256(2) . ?
O3 Mg1 1.9630(14) 7_556 ?
C1 C6 1.427(2) . ?
C1 C2 1.428(3) . ?
C2 C3 1.400(2) . ?
C2 C7 1.535(3) . ?
C3 C4 1.381(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(3) . ?
C4 C9 1.514(3) . ?
C5 C6 1.399(2) . ?
C5 H5 0.9500 . ?
C6 C8 1.538(3) . ?
C7 C13 1.535(3) . ?
C7 C12 1.541(3) . ?
C7 C11 1.543(3) . ?
C8 C16 1.534(3) . ?
C8 C15 1.537(3) . ?
C8 C14 1.541(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C21 C22 1.520(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C23 1.536(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C23 C24 1.507(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
O4 C41 1.340(5) . ?
O4 C44 1.419(5) . ?
C41 C42 1.454(7) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.521(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.457(5) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
O5 C51 1.408(4) 2_656 ?
O5 C51 1.408(4) . ?
C51 C52 1.475(5) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C52 1.470(6) 2_656 ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mg1 O2 119.44(6) . . ?
O1 Mg1 O2 126.00(6) . 7_556 ?
O2 Mg1 O2 84.17(6) . 7_556 ?
O1 Mg1 O3 110.49(6) . 7_556 ?
O2 Mg1 O3 113.93(6) . 7_556 ?
O2 Mg1 O3 99.63(6) 7_556 7_556 ?
O1 Mg1 Mg1 136.67(6) . 7_556 ?
O2 Mg1 Mg1 42.31(4) . 7_556 ?
O2 Mg1 Mg1 41.86(4) 7_556 7_556 ?
O3 Mg1 Mg1 112.66(5) 7_556 7_556 ?
C24 N1 C25 119.71(16) . . ?
C24 N1 C26 124.16(18) . . ?
C25 N1 C26 116.10(17) . . ?
C1 O1 Mg1 172.38(13) . . ?
C21 O2 Mg1 136.04(11) . . ?
C21 O2 Mg1 126.14(11) . 7_556 ?
Mg1 O2 Mg1 95.83(6) . 7_556 ?
C24 O3 Mg1 135.86(12) . 7_556 ?
O1 C1 C6 120.28(16) . . ?
O1 C1 C2 120.49(16) . . ?
C6 C1 C2 119.22(15) . . ?
C3 C2 C1 118.45(17) . . ?
C3 C2 C7 120.39(17) . . ?
C1 C2 C7 121.15(15) . . ?
C4 C3 C2 123.08(18) . . ?
C4 C3 H3 118.5 . . ?
C2 C3 H3 118.5 . . ?
C3 C4 C5 117.85(17) . . ?
C3 C4 C9 121.05(19) . . ?
C5 C4 C9 121.10(19) . . ?
C4 C5 C6 122.74(18) . . ?
C4 C5 H5 118.6 . . ?
C6 C5 H5 118.6 . . ?
C5 C6 C1 118.62(17) . . ?
C5 C6 C8 120.15(16) . . ?
C1 C6 C8 121.23(15) . . ?
C2 C7 C13 110.26(15) . . ?
C2 C7 C12 110.47(16) . . ?
C13 C7 C12 110.52(16) . . ?
C2 C7 C11 112.45(16) . . ?
C13 C7 C11 106.64(18) . . ?
C12 C7 C11 106.39(16) . . ?
C16 C8 C15 106.37(16) . . ?
C16 C8 C6 112.65(15) . . ?
C15 C8 C6 110.33(16) . . ?
C16 C8 C14 106.59(17) . . ?
C15 C8 C14 111.21(17) . . ?
C6 C8 C14 109.62(16) . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C11 H11A 109.5 . . ?
C7 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C7 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 C13 H13A 109.5 . . ?
C7 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C7 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C8 C14 H14A 109.5 . . ?
C8 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C8 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C8 C15 H15A 109.5 . . ?
C8 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C8 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C8 C16 H16A 109.5 . . ?
C8 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C8 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O2 C21 C22 112.89(15) . . ?
O2 C21 H21A 109.0 . . ?
C22 C21 H21A 109.0 . . ?
O2 C21 H21B 109.0 . . ?
C22 C21 H21B 109.0 . . ?
H21A C21 H21B 107.8 . . ?
C21 C22 C23 114.54(17) . . ?
C21 C22 H22A 108.6 . . ?
C23 C22 H22A 108.6 . . ?
C21 C22 H22B 108.6 . . ?
C23 C22 H22B 108.6 . . ?
H22A C22 H22B 107.6 . . ?
C24 C23 C22 115.69(16) . . ?
C24 C23 H23A 108.4 . . ?
C22 C23 H23A 108.4 . . ?
C24 C23 H23B 108.4 . . ?
C22 C23 H23B 108.4 . . ?
H23A C23 H23B 107.4 . . ?
O3 C24 N1 119.56(17) . . ?
O3 C24 C23 121.83(16) . . ?
N1 C24 C23 118.60(16) . . ?
N1 C25 H25A 109.5 . . ?
N1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
N1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N1 C26 H26A 109.5 . . ?
N1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
N1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C41 O4 C44 106.4(3) . . ?
O4 C41 C42 111.5(4) . . ?
O4 C41 H41A 109.3 . . ?
C42 C41 H41A 109.3 . . ?
O4 C41 H41B 109.3 . . ?
C42 C41 H41B 109.3 . . ?
H41A C41 H41B 108.0 . . ?
C41 C42 C43 104.9(3) . . ?
C41 C42 H42A 110.8 . . ?
C43 C42 H42A 110.8 . . ?
C41 C42 H42B 110.8 . . ?
C43 C42 H42B 110.8 . . ?
H42A C42 H42B 108.8 . . ?
C44 C43 C42 102.4(4) . . ?
C44 C43 H43A 111.3 . . ?
C42 C43 H43A 111.3 . . ?
C44 C43 H43B 111.3 . . ?
C42 C43 H43B 111.3 . . ?
H43A C43 H43B 109.2 . . ?
O4 C44 C43 110.6(3) . . ?
O4 C44 H44A 109.5 . . ?
C43 C44 H44A 109.5 . . ?
O4 C44 H44B 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 108.1 . . ?
C51 O5 C51 109.4(4) 2_656 . ?
O5 C51 C52 108.2(3) . . ?
O5 C51 H51A 110.1 . . ?
C52 C51 H51A 110.1 . . ?
O5 C51 H51B 110.1 . . ?
C52 C51 H51B 110.1 . . ?
H51A C51 H51B 108.4 . . ?
C52 C52 C51 105.3(2) 2_656 . ?
C52 C52 H52A 110.7 2_656 . ?
C51 C52 H52A 110.7 . . ?
C52 C52 H52B 110.7 2_656 . ?
C51 C52 H52B 110.7 . . ?
H52A C52 H52B 108.8 . . ?

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
O1 Mg1 O2 C21 -35.34(19) . . . . ?
O2 Mg1 O2 C21 -163.71(19) 7_556 . . . ?
O3 Mg1 O2 C21 98.31(17) 7_556 . . . ?
Mg1 Mg1 O2 C21 -163.71(19) 7_556 . . . ?
O1 Mg1 O2 Mg1 128.38(7) . . . 7_556 ?
O2 Mg1 O2 Mg1 0.0 7_556 . . 7_556 ?
O3 Mg1 O2 Mg1 -97.97(7) 7_556 . . 7_556 ?
O1 C1 C2 C3 178.92(16) . . . . ?
C6 C1 C2 C3 -2.0(2) . . . . ?
O1 C1 C2 C7 -1.9(3) . . . . ?
C6 C1 C2 C7 177.22(16) . . . . ?
C1 C2 C3 C4 0.5(3) . . . . ?
C7 C2 C3 C4 -178.69(18) . . . . ?
C2 C3 C4 C5 0.5(3) . . . . ?
C2 C3 C4 C9 -179.8(2) . . . . ?
C3 C4 C5 C6 0.0(3) . . . . ?
C9 C4 C5 C6 -179.8(2) . . . . ?
C4 C5 C6 C1 -1.4(3) . . . . ?
C4 C5 C6 C8 178.70(18) . . . . ?
O1 C1 C6 C5 -178.48(16) . . . . ?
C2 C1 C6 C5 2.4(3) . . . . ?
O1 C1 C6 C8 1.4(3) . . . . ?
C2 C1 C6 C8 -177.71(16) . . . . ?
C3 C2 C7 C13 119.65(19) . . . . ?
C1 C2 C7 C13 -59.5(2) . . . . ?
C3 C2 C7 C12 -117.90(19) . . . . ?
C1 C2 C7 C12 62.9(2) . . . . ?
C3 C2 C7 C11 0.8(2) . . . . ?
C1 C2 C7 C11 -178.40(17) . . . . ?
C5 C6 C8 C16 -1.6(2) . . . . ?
C1 C6 C8 C16 178.53(17) . . . . ?
C5 C6 C8 C15 -120.29(18) . . . . ?
C1 C6 C8 C15 59.8(2) . . . . ?
C5 C6 C8 C14 116.9(2) . . . . ?
C1 C6 C8 C14 -63.0(2) . . . . ?
Mg1 O2 C21 C22 134.56(15) . . . . ?
Mg1 O2 C21 C22 -25.2(2) 7_556 . . . ?
O2 C21 C22 C23 -64.7(2) . . . . ?
C21 C22 C23 C24 93.6(2) . . . . ?
Mg1 O3 C24 N1 149.78(14) 7_556 . . . ?
Mg1 O3 C24 C23 -31.7(3) 7_556 . . . ?
C25 N1 C24 O3 1.9(3) . . . . ?
C26 N1 C24 O3 -176.01(17) . . . . ?
C25 N1 C24 C23 -176.65(18) . . . . ?
C26 N1 C24 C23 5.5(3) . . . . ?
C22 C23 C24 O3 -17.1(3) . . . . ?
C22 C23 C24 N1 161.37(17) . . . . ?
C44 O4 C41 C42 -20.0(6) . . . . ?
O4 C41 C42 C43 11.6(6) . . . . ?
C41 C42 C43 C44 1.4(5) . . . . ?
C41 O4 C44 C43 21.0(5) . . . . ?
C42 C43 C44 O4 -13.3(5) . . . . ?
C51 O5 C51 C52 6.2(2) 2_656 . . . ?
O5 C51 C52 C52 -16.0(6) . . . 2_656 ?

_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_theta_full        28.00
_diffrn_measured_fraction_theta_full 0.996
_refine_diff_density_max         0.762
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.060
####################################################################### 
# 
# 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_z_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1545645'
_audit_update_record             
;
2017-04-22 deposited with the CCDC.
2017-08-29 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H62 Mg O4'
_chemical_formula_sum            'C38 H62 Mg O4'
_chemical_formula_weight         607.19

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'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.4071(12)
_cell_length_b                   15.6408(18)
_cell_length_c                   11.4503(13)
_cell_angle_alpha                90.00
_cell_angle_beta                 100.837(2)
_cell_angle_gamma                90.00
_cell_volume                     1830.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    4615
_cell_measurement_theta_min      2.231
_cell_measurement_theta_max      24.210

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.25
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.102
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             668
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9671
_exptl_absorpt_correction_T_max  0.9793
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX II'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         .
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        0
_diffrn_reflns_number            17740
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0286
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.23
_diffrn_reflns_theta_max         27.00
_reflns_number_total             4143
_reflns_number_gt                3706
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0494P)²+0.2371P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4143
_refine_ls_number_parameters     433
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_gt           0.0360
_refine_ls_wR_factor_ref         0.0904
_refine_ls_wR_factor_gt          0.0864
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.50840(6) 0.53084(5) 0.26843(6) 0.02397(16) Uani 1 1 d . . .
O1 O 0.62883(14) 0.46708(10) 0.37269(13) 0.0282(3) Uani 1 1 d . . .
O2 O 0.34558(14) 0.49041(10) 0.19392(13) 0.0274(3) Uani 1 1 d . . .
O3 O 0.45433(16) 0.65351(10) 0.29839(14) 0.0314(4) Uani 1 1 d . . .
O4 O 0.63271(16) 0.57764(12) 0.16327(14) 0.0372(4) Uani 1 1 d . . .
C1 C 0.5399(3) 0.72328(17) 0.3494(2) 0.0394(6) Uani 1 1 d . . .
H1A H 0.6215 0.7232 0.3167 0.047 Uiso 1 1 calc R . .
H1B H 0.5630 0.7175 0.4369 0.047 Uiso 1 1 calc R . .
C2 C 0.4637(3) 0.80516(16) 0.3158(2) 0.0410(6) Uani 1 1 d . . .
H2A H 0.5202 0.8498 0.2906 0.049 Uiso 1 1 calc R . .
H2B H 0.4263 0.8271 0.3833 0.049 Uiso 1 1 calc R . .
C3 C 0.3563(3) 0.77853(18) 0.2131(2) 0.0435(6) Uani 1 1 d . . .
H3A H 0.2786 0.8160 0.2069 0.052 Uiso 1 1 calc R . .
H3B H 0.3875 0.7791 0.1366 0.052 Uiso 1 1 calc R . .
C4 C 0.3268(3) 0.68889(17) 0.2486(3) 0.0413(6) Uani 1 1 d . . .
H4A H 0.2695 0.6895 0.3085 0.050 Uiso 1 1 calc R . .
H4B H 0.2837 0.6555 0.1788 0.050 Uiso 1 1 calc R . .
C5 C 0.7710(3) 0.5608(3) 0.1746(3) 0.0561(8) Uani 1 1 d . . .
H5A H 0.7964 0.5082 0.2214 0.067 Uiso 1 1 calc R . .
H5B H 0.8237 0.6093 0.2132 0.067 Uiso 1 1 calc R . .
C6 C 0.7882(4) 0.5501(3) 0.0487(3) 0.0787(12) Uani 1 1 d . . .
H6A H 0.7673 0.4909 0.0210 0.094 Uiso 1 1 calc R . .
H6B H 0.8790 0.5636 0.0405 0.094 Uiso 1 1 calc R . .
C7 C 0.6925(3) 0.6130(2) -0.0207(3) 0.0608(9) Uani 1 1 d . . .
H7A H 0.7383 0.6651 -0.0403 0.073 Uiso 1 1 calc R . .
H7B H 0.6454 0.5870 -0.0955 0.073 Uiso 1 1 calc R . .
C8 C 0.5992(3) 0.6339(2) 0.0613(2) 0.0475(7) Uani 1 1 d . . .
H8A H 0.6088 0.6945 0.0866 0.057 Uiso 1 1 calc R . .
H8B H 0.5077 0.6242 0.0207 0.057 Uiso 1 1 calc R . .
C11 C 0.70852(19) 0.41483(15) 0.44409(18) 0.0249(4) Uani 1 1 d . . .
C12 C 0.7241(2) 0.32801(16) 0.4124(2) 0.0298(5) Uani 1 1 d . . .
C13 C 0.8137(2) 0.27712(16) 0.4876(2) 0.0325(5) Uani 1 1 d . . .
H13A H 0.8255 0.2197 0.4646 0.039 Uiso 1 1 calc R . .
C14 C 0.8863(2) 0.30597(15) 0.5941(2) 0.0308(5) Uani 1 1 d . . .
C15 C 0.8668(2) 0.39011(16) 0.6255(2) 0.0302(5) Uani 1 1 d . . .
H15A H 0.9146 0.4109 0.6990 0.036 Uiso 1 1 calc R . .
C16 C 0.7810(2) 0.44537(14) 0.55492(19) 0.0261(5) Uani 1 1 d . . .
C17 C 0.6474(3) 0.28878(18) 0.2964(2) 0.0446(7) Uani 1 1 d . . .
C18 C 0.7681(2) 0.53787(16) 0.59613(19) 0.0292(5) Uani 1 1 d . . .
C19 C 0.9842(2) 0.24875(17) 0.6702(2) 0.0385(6) Uani 1 1 d . . .
H19A H 0.9716 0.1897 0.6417 0.058 Uiso 1 1 calc R . .
H19B H 0.9717 0.2517 0.7529 0.058 Uiso 1 1 calc R . .
H19C H 1.0729 0.2675 0.6658 0.058 Uiso 1 1 calc R . .
C21 C 0.25317(19) 0.43135(13) 0.16254(18) 0.0230(4) Uani 1 1 d . . .
C22 C 0.22280(19) 0.40271(14) 0.04236(19) 0.0257(4) Uani 1 1 d . . .
C23 C 0.1310(2) 0.33785(16) 0.0116(2) 0.0316(5) Uani 1 1 d . . .
H23A H 0.1125 0.3186 -0.0685 0.038 Uiso 1 1 calc R . .
C24 C 0.0657(2) 0.30018(15) 0.0931(2) 0.0330(5) Uani 1 1 d . . .
C25 C 0.0914(2) 0.33141(15) 0.2083(2) 0.0294(5) Uani 1 1 d . . .
H25A H 0.0452 0.3074 0.2645 0.035 Uiso 1 1 calc R . .
C26 C 0.1818(2) 0.39656(14) 0.24611(19) 0.0247(4) Uani 1 1 d . A .
C27 C 0.2847(2) 0.44490(16) -0.0553(2) 0.0319(5) Uani 1 1 d . . .
C28 C 0.1905(2) 0.42891(15) 0.37452(19) 0.0271(5) Uani 1 1 d . . .
C29 C -0.0326(3) 0.2296(2) 0.0562(3) 0.0446(6) Uani 1 1 d . . .
H29A H -0.0530 0.2017 0.1272 0.067 Uiso 1 1 calc R . .
H29B H 0.0042 0.1874 0.0084 0.067 Uiso 1 1 calc R . .
H29C H -0.1127 0.2537 0.0091 0.067 Uiso 1 1 calc R . .
C31 C 0.6760(4) 0.1927(2) 0.2877(3) 0.0758(13) Uani 1 1 d . . .
H31A H 0.7679 0.1846 0.2816 0.114 Uiso 1 1 calc R . .
H31B H 0.6196 0.1688 0.2171 0.114 Uiso 1 1 calc R . .
H31C H 0.6588 0.1635 0.3589 0.114 Uiso 1 1 calc R . .
C32 C 0.6863(3) 0.3343(3) 0.1889(2) 0.0630(10) Uani 1 1 d . . .
H32A H 0.7814 0.3312 0.1951 0.095 Uiso 1 1 calc R . .
H32B H 0.6592 0.3944 0.1880 0.095 Uiso 1 1 calc R . .
H32C H 0.6432 0.3064 0.1154 0.095 Uiso 1 1 calc R . .
C33 C 0.4994(3) 0.29563(17) 0.2922(3) 0.0478(7) Uani 1 1 d . . .
H33A H 0.4757 0.2622 0.3573 0.072 Uiso 1 1 calc R . .
H33B H 0.4524 0.2734 0.2160 0.072 Uiso 1 1 calc R . .
H33C H 0.4756 0.3557 0.3004 0.072 Uiso 1 1 calc R . .
C34 C 0.8114(3) 0.60095(18) 0.5083(3) 0.0413(6) Uani 1 1 d . . .
H34A H 0.8005 0.6596 0.5348 0.062 Uiso 1 1 calc R . .
H34B H 0.7578 0.5925 0.4291 0.062 Uiso 1 1 calc R . .
H34C H 0.9036 0.5909 0.5049 0.062 Uiso 1 1 calc R . .
C35 C 0.6263(2) 0.55604(16) 0.6095(2) 0.0352(5) Uani 1 1 d . . .
H35A H 0.6195 0.6150 0.6369 0.053 Uiso 1 1 calc R . .
H35B H 0.6012 0.5164 0.6676 0.053 Uiso 1 1 calc R . .
H35C H 0.5678 0.5483 0.5325 0.053 Uiso 1 1 calc R . .
C36 C 0.8547(3) 0.55618(18) 0.7183(2) 0.0458(7) Uani 1 1 d . . .
H36A H 0.8415 0.6154 0.7415 0.069 Uiso 1 1 calc R . .
H36B H 0.9468 0.5477 0.7132 0.069 Uiso 1 1 calc R . .
H36C H 0.8310 0.5171 0.7777 0.069 Uiso 1 1 calc R . .
C41 C 0.2501(3) 0.54011(19) -0.0604(2) 0.0459(6) Uani 1 1 d . . .
H41A H 0.2872 0.5670 0.0157 0.069 Uiso 1 1 calc R . .
H41B H 0.1548 0.5468 -0.0762 0.069 Uiso 1 1 calc R . .
H41C H 0.2862 0.5675 -0.1242 0.069 Uiso 1 1 calc R . .
C42 C 0.2320(3) 0.4079(2) -0.1799(2) 0.0435(6) Uani 1 1 d . . .
H42A H 0.2720 0.4381 -0.2389 0.065 Uiso 1 1 calc R . .
H42B H 0.1368 0.4151 -0.1991 0.065 Uiso 1 1 calc R . .
H42C H 0.2536 0.3469 -0.1809 0.065 Uiso 1 1 calc R . .
C43 C 0.4329(2) 0.4306(2) -0.0329(2) 0.0394(6) Uani 1 1 d . . .
H43A H 0.4726 0.4557 0.0439 0.059 Uiso 1 1 calc R . .
H43B H 0.4697 0.4578 -0.0963 0.059 Uiso 1 1 calc R . .
H43C H 0.4513 0.3691 -0.0318 0.059 Uiso 1 1 calc R . .
C44 C 0.0660(5) 0.4770(3) 0.3772(5) 0.0472(13) Uani 0.586(5) 1 d P A 1
H44A H -0.0091 0.4394 0.3509 0.071 Uiso 0.586(5) 1 calc PR A 1
H44B H 0.0604 0.5265 0.3239 0.071 Uiso 0.586(5) 1 calc PR A 1
H44C H 0.0656 0.4966 0.4584 0.071 Uiso 0.586(5) 1 calc PR A 1
C45 C 0.3089(4) 0.4826(3) 0.4268(4) 0.0358(11) Uani 0.586(5) 1 d P A 1
H45A H 0.3889 0.4500 0.4248 0.054 Uiso 0.586(5) 1 calc PR A 1
H45B H 0.3052 0.4974 0.5093 0.054 Uiso 0.586(5) 1 calc PR A 1
H45C H 0.3092 0.5351 0.3801 0.054 Uiso 0.586(5) 1 calc PR A 1
C46 C 0.1963(5) 0.3498(3) 0.4570(4) 0.0393(11) Uani 0.586(5) 1 d P A 1
H46A H 0.2677 0.3122 0.4443 0.059 Uiso 0.586(5) 1 calc PR A 1
H46B H 0.1132 0.3188 0.4387 0.059 Uiso 0.586(5) 1 calc PR A 1
H46C H 0.2118 0.3686 0.5401 0.059 Uiso 0.586(5) 1 calc PR A 1
C47 C 0.3253(6) 0.4143(6) 0.4536(5) 0.0440(18) Uani 0.414(5) 1 d P A 2
H47A H 0.3423 0.3528 0.4624 0.066 Uiso 0.414(5) 1 calc PR A 2
H47B H 0.3266 0.4397 0.5321 0.066 Uiso 0.414(5) 1 calc PR A 2
H47C H 0.3930 0.4411 0.4169 0.066 Uiso 0.414(5) 1 calc PR A 2
C48 C 0.0930(6) 0.3884(4) 0.4462(5) 0.0384(16) Uani 0.414(5) 1 d P A 2
H48A H 0.1047 0.3262 0.4490 0.058 Uiso 0.414(5) 1 calc PR A 2
H48B H 0.0032 0.4020 0.4074 0.058 Uiso 0.414(5) 1 calc PR A 2
H48C H 0.1097 0.4114 0.5272 0.058 Uiso 0.414(5) 1 calc PR A 2
C49 C 0.1567(7) 0.5269(4) 0.3745(6) 0.0461(18) Uani 0.414(5) 1 d P A 2
H49A H 0.2208 0.5592 0.3395 0.069 Uiso 0.414(5) 1 calc PR A 2
H49B H 0.1594 0.5462 0.4563 0.069 Uiso 0.414(5) 1 calc PR A 2
H49C H 0.0690 0.5365 0.3276 0.069 Uiso 0.414(5) 1 calc PR A 2


_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
Mg1 O1 1.8514(16) . ?
Mg1 O2 1.8589(16) . ?
Mg1 O3 2.0464(18) . ?
Mg1 O4 2.0603(17) . ?
O1 C11 1.330(3) . ?
O2 C21 1.333(2) . ?
O3 C4 1.452(3) . ?
O3 C1 1.459(3) . ?
O4 C5 1.445(3) . ?
O4 C8 1.451(3) . ?
C1 C2 1.517(4) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.520(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.507(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C5 C6 1.495(5) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.515(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.509(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C11 C12 1.423(3) . ?
C11 C16 1.431(3) . ?
C12 C13 1.394(3) . ?
C12 C17 1.542(3) . ?
C13 C14 1.384(3) . ?
C13 H13A 0.9500 . ?
C14 C15 1.389(3) . ?
C14 C19 1.505(3) . ?
C15 C16 1.388(3) . ?
C15 H15A 0.9500 . ?
C16 C18 1.535(3) . ?
C17 C33 1.536(4) . ?
C17 C31 1.539(4) . ?
C17 C32 1.541(5) . ?
C18 C34 1.536(4) . ?
C18 C35 1.539(3) . ?
C18 C36 1.542(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 C26 1.425(3) . ?
C21 C22 1.425(3) . ?
C22 C23 1.392(3) . ?
C22 C27 1.540(3) . ?
C23 C24 1.386(3) . ?
C23 H23A 0.9500 . ?
C24 C25 1.384(3) . ?
C24 C29 1.511(3) . ?
C25 C26 1.400(3) . ?
C25 H25A 0.9500 . ?
C26 C28 1.541(3) . ?
C27 C41 1.531(4) . ?
C27 C43 1.532(3) . ?
C27 C42 1.542(3) . ?
C28 C44 1.504(5) . ?
C28 C45 1.519(5) . ?
C28 C47 1.537(6) . ?
C28 C46 1.550(5) . ?
C28 C48 1.554(6) . ?
C28 C49 1.573(7) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mg1 O2 124.11(8) . . ?
O1 Mg1 O3 124.82(7) . . ?
O2 Mg1 O3 98.06(7) . . ?
O1 Mg1 O4 98.33(7) . . ?
O2 Mg1 O4 118.10(7) . . ?
O3 Mg1 O4 89.29(8) . . ?
C11 O1 Mg1 174.60(15) . . ?
C21 O2 Mg1 155.31(14) . . ?
C4 O3 C1 108.43(18) . . ?
C4 O3 Mg1 123.46(14) . . ?
C1 O3 Mg1 127.00(14) . . ?
C5 O4 C8 105.5(2) . . ?
C5 O4 Mg1 127.39(17) . . ?
C8 O4 Mg1 127.11(16) . . ?
O3 C1 C2 106.21(19) . . ?
O3 C1 H1A 110.5 . . ?
C2 C1 H1A 110.5 . . ?
O3 C1 H1B 110.5 . . ?
C2 C1 H1B 110.5 . . ?
H1A C1 H1B 108.7 . . ?
C1 C2 C3 103.8(2) . . ?
C1 C2 H2A 111.0 . . ?
C3 C2 H2A 111.0 . . ?
C1 C2 H2B 111.0 . . ?
C3 C2 H2B 111.0 . . ?
H2A C2 H2B 109.0 . . ?
C4 C3 C2 101.8(2) . . ?
C4 C3 H3A 111.4 . . ?
C2 C3 H3A 111.4 . . ?
C4 C3 H3B 111.4 . . ?
C2 C3 H3B 111.4 . . ?
H3A C3 H3B 109.3 . . ?
O3 C4 C3 104.0(2) . . ?
O3 C4 H4A 110.9 . . ?
C3 C4 H4A 110.9 . . ?
O3 C4 H4B 110.9 . . ?
C3 C4 H4B 110.9 . . ?
H4A C4 H4B 109.0 . . ?
O4 C5 C6 103.4(2) . . ?
O4 C5 H5A 111.1 . . ?
C6 C5 H5A 111.1 . . ?
O4 C5 H5B 111.1 . . ?
C6 C5 H5B 111.1 . . ?
H5A C5 H5B 109.1 . . ?
C5 C6 C7 104.3(3) . . ?
C5 C6 H6A 110.9 . . ?
C7 C6 H6A 110.9 . . ?
C5 C6 H6B 110.9 . . ?
C7 C6 H6B 110.9 . . ?
H6A C6 H6B 108.9 . . ?
C8 C7 C6 104.5(2) . . ?
C8 C7 H7A 110.9 . . ?
C6 C7 H7A 110.9 . . ?
C8 C7 H7B 110.9 . . ?
C6 C7 H7B 110.9 . . ?
H7A C7 H7B 108.9 . . ?
O4 C8 C7 106.5(3) . . ?
O4 C8 H8A 110.4 . . ?
C7 C8 H8A 110.4 . . ?
O4 C8 H8B 110.4 . . ?
C7 C8 H8B 110.4 . . ?
H8A C8 H8B 108.6 . . ?
O1 C11 C12 121.17(18) . . ?
O1 C11 C16 120.25(19) . . ?
C12 C11 C16 118.58(19) . . ?
C13 C12 C11 118.86(19) . . ?
C13 C12 C17 118.8(2) . . ?
C11 C12 C17 122.3(2) . . ?
C14 C13 C12 123.3(2) . . ?
C14 C13 H13A 118.3 . . ?
C12 C13 H13A 118.3 . . ?
C13 C14 C15 117.1(2) . . ?
C13 C14 C19 121.0(2) . . ?
C15 C14 C19 121.9(2) . . ?
C16 C15 C14 123.2(2) . . ?
C16 C15 H15A 118.4 . . ?
C14 C15 H15A 118.4 . . ?
C15 C16 C11 118.87(19) . . ?
C15 C16 C18 119.44(19) . . ?
C11 C16 C18 121.68(19) . . ?
C33 C17 C31 105.7(3) . . ?
C33 C17 C32 110.8(2) . . ?
C31 C17 C32 108.5(3) . . ?
C33 C17 C12 110.7(2) . . ?
C31 C17 C12 111.7(2) . . ?
C32 C17 C12 109.5(2) . . ?
C16 C18 C34 110.54(19) . . ?
C16 C18 C35 110.21(18) . . ?
C34 C18 C35 110.6(2) . . ?
C16 C18 C36 112.6(2) . . ?
C34 C18 C36 106.3(2) . . ?
C35 C18 C36 106.49(19) . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O2 C21 C26 121.61(18) . . ?
O2 C21 C22 119.73(18) . . ?
C26 C21 C22 118.66(18) . . ?
C23 C22 C21 119.4(2) . . ?
C23 C22 C27 119.31(19) . . ?
C21 C22 C27 121.28(18) . . ?
C24 C23 C22 122.7(2) . . ?
C24 C23 H23A 118.7 . . ?
C22 C23 H23A 118.7 . . ?
C25 C24 C23 117.4(2) . . ?
C25 C24 C29 121.6(2) . . ?
C23 C24 C29 121.0(2) . . ?
C24 C25 C26 123.4(2) . . ?
C24 C25 H25A 118.3 . . ?
C26 C25 H25A 118.3 . . ?
C25 C26 C21 118.4(2) . . ?
C25 C26 C28 116.71(19) . . ?
C21 C26 C28 124.82(18) . . ?
C41 C27 C43 111.8(2) . . ?
C41 C27 C22 108.5(2) . . ?
C43 C27 C22 111.20(18) . . ?
C41 C27 C42 106.8(2) . . ?
C43 C27 C42 105.8(2) . . ?
C22 C27 C42 112.71(19) . . ?
C44 C28 C45 110.7(3) . . ?
C44 C28 C26 106.7(2) . . ?
C45 C28 C26 117.1(2) . . ?
C47 C28 C26 113.4(3) . . ?
C44 C28 C46 108.8(3) . . ?
C45 C28 C46 105.4(3) . . ?
C26 C28 C46 107.9(2) . . ?
C47 C28 C48 104.0(4) . . ?
C26 C28 C48 116.3(3) . . ?
C47 C28 C49 108.9(5) . . ?
C26 C28 C49 110.3(3) . . ?
C48 C28 C49 103.3(4) . . ?
C24 C29 H29A 109.5 . . ?
C24 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C24 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C17 C31 H31A 109.5 . . ?
C17 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C17 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C17 C32 H32A 109.5 . . ?
C17 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C17 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C17 C33 H33A 109.5 . . ?
C17 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C17 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C18 C34 H34A 109.5 . . ?
C18 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C18 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C18 C35 H35A 109.5 . . ?
C18 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C18 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C18 C36 H36A 109.5 . . ?
C18 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C18 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C27 C41 H41A 109.5 . . ?
C27 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C27 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C27 C42 H42A 109.5 . . ?
C27 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C27 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C27 C43 H43A 109.5 . . ?
C27 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C27 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C28 C44 H44A 109.5 . . ?
C28 C44 H44B 109.5 . . ?
C28 C44 H44C 109.5 . . ?
C28 C45 H45A 109.5 . . ?
C28 C45 H45B 109.5 . . ?
C28 C45 H45C 109.5 . . ?
C28 C46 H46A 109.5 . . ?
C28 C46 H46B 109.5 . . ?
C28 C46 H46C 109.5 . . ?
C28 C47 H47A 109.5 . . ?
C28 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C28 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C28 C48 H48A 109.5 . . ?
C28 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C28 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C28 C49 H49A 109.5 . . ?
C28 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C28 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?

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
O1 Mg1 O2 C21 -8.1(4) . . . . ?
O3 Mg1 O2 C21 -150.6(3) . . . . ?
O4 Mg1 O2 C21 115.9(3) . . . . ?
O1 Mg1 O3 C4 -151.42(17) . . . . ?
O2 Mg1 O3 C4 -9.38(19) . . . . ?
O4 Mg1 O3 C4 108.91(18) . . . . ?
O1 Mg1 O3 C1 42.0(2) . . . . ?
O2 Mg1 O3 C1 -175.93(18) . . . . ?
O4 Mg1 O3 C1 -57.64(19) . . . . ?
O1 Mg1 O4 C5 0.6(2) . . . . ?
O2 Mg1 O4 C5 -135.5(2) . . . . ?
O3 Mg1 O4 C5 125.7(2) . . . . ?
O1 Mg1 O4 C8 180.0(2) . . . . ?
O2 Mg1 O4 C8 43.9(2) . . . . ?
O3 Mg1 O4 C8 -54.9(2) . . . . ?
C4 O3 C1 C2 -6.6(3) . . . . ?
Mg1 O3 C1 C2 161.64(16) . . . . ?
O3 C1 C2 C3 -18.3(3) . . . . ?
C1 C2 C3 C4 35.0(3) . . . . ?
C1 O3 C4 C3 29.1(3) . . . . ?
Mg1 O3 C4 C3 -139.63(17) . . . . ?
C2 C3 C4 O3 -39.4(3) . . . . ?
C8 O4 C5 C6 -40.3(3) . . . . ?
Mg1 O4 C5 C6 139.2(3) . . . . ?
O4 C5 C6 C7 35.5(4) . . . . ?
C5 C6 C7 C8 -17.5(4) . . . . ?
C5 O4 C8 C7 29.2(3) . . . . ?
Mg1 O4 C8 C7 -150.26(19) . . . . ?
C6 C7 C8 O4 -6.5(3) . . . . ?
O1 C11 C12 C13 176.8(2) . . . . ?
C16 C11 C12 C13 -3.0(3) . . . . ?
O1 C11 C12 C17 -1.8(3) . . . . ?
C16 C11 C12 C17 178.4(2) . . . . ?
C11 C12 C13 C14 2.0(4) . . . . ?
C17 C12 C13 C14 -179.4(2) . . . . ?
C12 C13 C14 C15 0.1(4) . . . . ?
C12 C13 C14 C19 -178.5(2) . . . . ?
C13 C14 C15 C16 -1.1(3) . . . . ?
C19 C14 C15 C16 177.4(2) . . . . ?
C14 C15 C16 C11 0.0(3) . . . . ?
C14 C15 C16 C18 -178.8(2) . . . . ?
O1 C11 C16 C15 -177.75(19) . . . . ?
C12 C11 C16 C15 2.1(3) . . . . ?
O1 C11 C16 C18 1.0(3) . . . . ?
C12 C11 C16 C18 -179.1(2) . . . . ?
C13 C12 C17 C33 122.5(3) . . . . ?
C11 C12 C17 C33 -58.9(3) . . . . ?
C13 C12 C17 C31 5.0(4) . . . . ?
C11 C12 C17 C31 -176.4(3) . . . . ?
C13 C12 C17 C32 -115.1(3) . . . . ?
C11 C12 C17 C32 63.5(3) . . . . ?
C15 C16 C18 C34 117.2(2) . . . . ?
C11 C16 C18 C34 -61.5(3) . . . . ?
C15 C16 C18 C35 -120.2(2) . . . . ?
C11 C16 C18 C35 61.0(3) . . . . ?
C15 C16 C18 C36 -1.5(3) . . . . ?
C11 C16 C18 C36 179.7(2) . . . . ?
Mg1 O2 C21 C26 72.1(4) . . . . ?
Mg1 O2 C21 C22 -108.8(3) . . . . ?
O2 C21 C22 C23 176.7(2) . . . . ?
C26 C21 C22 C23 -4.2(3) . . . . ?
O2 C21 C22 C27 -6.2(3) . . . . ?
C26 C21 C22 C27 172.92(19) . . . . ?
C21 C22 C23 C24 1.0(3) . . . . ?
C27 C22 C23 C24 -176.3(2) . . . . ?
C22 C23 C24 C25 2.1(4) . . . . ?
C22 C23 C24 C29 -179.6(2) . . . . ?
C23 C24 C25 C26 -1.9(3) . . . . ?
C29 C24 C25 C26 179.8(2) . . . . ?
C24 C25 C26 C21 -1.3(3) . . . . ?
C24 C25 C26 C28 175.1(2) . . . . ?
O2 C21 C26 C25 -176.53(19) . . . . ?
C22 C21 C26 C25 4.4(3) . . . . ?
O2 C21 C26 C28 7.3(3) . . . . ?
C22 C21 C26 C28 -171.79(18) . . . . ?
C23 C22 C27 C41 118.8(2) . . . . ?
C21 C22 C27 C41 -58.3(3) . . . . ?
C23 C22 C27 C43 -117.9(2) . . . . ?
C21 C22 C27 C43 65.0(3) . . . . ?
C23 C22 C27 C42 0.7(3) . . . . ?
C21 C22 C27 C42 -176.4(2) . . . . ?
C25 C26 C28 C44 -70.2(3) . . . . ?
C21 C26 C28 C44 106.1(3) . . . . ?
C25 C26 C28 C45 165.2(3) . . . . ?
C21 C26 C28 C45 -18.5(4) . . . . ?
C25 C26 C28 C47 117.8(4) . . . . ?
C21 C26 C28 C47 -66.0(4) . . . . ?
C25 C26 C28 C46 46.7(3) . . . . ?
C21 C26 C28 C46 -137.1(3) . . . . ?
C25 C26 C28 C48 -2.7(4) . . . . ?
C21 C26 C28 C48 173.5(3) . . . . ?
C25 C26 C28 C49 -119.8(3) . . . . ?
C21 C26 C28 C49 56.4(4) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        27.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.236
_refine_diff_density_min         -0.198
_refine_diff_density_rms         0.034
####################################################################### 
# 
# 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_z_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1545642'
_audit_update_record             
;
2017-04-22 deposited with the CCDC.
2017-08-29 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H92 Mg2 O14, 0.5(C6 H14), 2(C4 H8 O)'
_chemical_formula_sum            'C67 H115 Mg2 O16'
_chemical_formula_weight         1225.21

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'
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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.7519(16)
_cell_length_b                   26.940(3)
_cell_length_c                   17.4774(18)
_cell_angle_alpha                90.00
_cell_angle_beta                 104.308(2)
_cell_angle_gamma                90.00
_cell_volume                     7186.6(13)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9916
_cell_measurement_theta_min      2.172
_cell_measurement_theta_max      25.775

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2676
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9678
_exptl_absorpt_correction_T_max  0.9814
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker SMART APEX II'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         .
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  .
_diffrn_standards_decay_%        0
_diffrn_reflns_number            64794
_diffrn_reflns_av_R_equivalents  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.02
_diffrn_reflns_theta_max         26.00
_reflns_number_total             14129
_reflns_number_gt                10497
_reflns_threshold_expression     I>2σ(I)

_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1103P)²+8.6036P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         14129
_refine_ls_number_parameters     774
_refine_ls_number_restraints     32
_refine_ls_R_factor_all          0.0980
_refine_ls_R_factor_gt           0.0737
_refine_ls_wR_factor_ref         0.2233
_refine_ls_wR_factor_gt          0.2035
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.70925(6) 0.65660(3) 0.33827(5) 0.0266(2) Uani 1 1 d . . .
Mg2 Mg 0.51337(6) 0.63727(3) 0.28416(5) 0.0294(2) Uani 1 1 d . . .
O1 O 0.78953(13) 0.65960(7) 0.27481(11) 0.0340(4) Uani 1 1 d . . .
O2 O 0.43462(13) 0.65742(7) 0.34401(11) 0.0320(4) Uani 1 1 d . . .
O3 O 0.72081(13) 0.70377(7) 0.43318(11) 0.0337(4) Uani 1 1 d . . .
C1 C 0.6686(2) 0.74836(11) 0.43135(18) 0.0385(7) Uani 1 1 d . . .
H1A H 0.6078 0.7398 0.4325 0.046 Uiso 1 1 calc R . .
H1B H 0.6671 0.7679 0.3831 0.046 Uiso 1 1 calc R . .
C2 C 0.7130(3) 0.77691(14) 0.5037(2) 0.0617(10) Uani 1 1 d . . .
H2A H 0.6709 0.7982 0.5222 0.074 Uiso 1 1 calc R . .
H2B H 0.7610 0.7977 0.4939 0.074 Uiso 1 1 calc R . .
C3 C 0.7480(3) 0.73594(15) 0.5623(2) 0.0559(9) Uani 1 1 d . . .
H3A H 0.7980 0.7477 0.6046 0.067 Uiso 1 1 calc R . .
H3B H 0.7018 0.7230 0.5864 0.067 Uiso 1 1 calc R . .
C4 C 0.7762(2) 0.69761(14) 0.51241(18) 0.0488(8) Uani 1 1 d . . .
H4A H 0.8385 0.7023 0.5125 0.059 Uiso 1 1 calc R . .
H4B H 0.7689 0.6639 0.5326 0.059 Uiso 1 1 calc R . .
O4 O 0.44212(14) 0.57340(8) 0.23718(14) 0.0448(5) Uani 1 1 d . A .
C5 C 0.4500(3) 0.54823(15) 0.1664(3) 0.0658(11) Uani 1 1 d D . .
H5C H 0.5016 0.5260 0.1783 0.079 Uiso 0.381(10) 1 calc PR A 2
H5D H 0.4574 0.5727 0.1263 0.079 Uiso 0.381(10) 1 calc PR A 2
H5A H 0.4725 0.5153 0.1781 0.079 Uiso 0.619(10) 1 d PR A 1
H5B H 0.4881 0.5663 0.1411 0.079 Uiso 0.619(10) 1 d PR A 1
C6A C 0.3591(5) 0.5466(4) 0.1159(5) 0.068(2) Uani 0.619(10) 1 d P A 1
H6AA H 0.3498 0.5167 0.0818 0.082 Uiso 0.619(10) 1 calc PR A 1
H6AB H 0.3458 0.5765 0.0822 0.082 Uiso 0.619(10) 1 calc PR A 1
C6B C 0.3670(5) 0.5185(6) 0.1357(8) 0.068(2) Uani 0.381(10) 1 d PD A 2
H6BA H 0.3754 0.4832 0.1520 0.082 Uiso 0.381(10) 1 calc PR A 2
H6BB H 0.3471 0.5203 0.0774 0.082 Uiso 0.381(10) 1 calc PR A 2
C7 C 0.3022(3) 0.54466(19) 0.1756(3) 0.0747(13) Uani 1 1 d D . .
H7C H 0.2786 0.5756 0.1477 0.090 Uiso 0.381(10) 1 calc PR A 2
H7D H 0.2533 0.5226 0.1797 0.090 Uiso 0.381(10) 1 calc PR A 2
H7A H 0.2752 0.5127 0.1747 0.090 Uiso 0.619(10) 1 d PR A 1
H7B H 0.2572 0.5695 0.1633 0.090 Uiso 0.619(10) 1 d PR A 1
C8 C 0.3629(2) 0.55514(13) 0.2552(2) 0.0519(9) Uani 1 1 d . A .
H8A H 0.3375 0.5804 0.2842 0.062 Uiso 1 1 calc R . .
H8B H 0.3747 0.5245 0.2875 0.062 Uiso 1 1 calc R . .
O11 O 0.62204(12) 0.60369(7) 0.34346(12) 0.0336(4) Uani 1 1 d . . .
O12 O 0.78952(13) 0.60336(7) 0.41358(11) 0.0349(4) Uani 1 1 d . . .
O13 O 0.78772(15) 0.52652(8) 0.46040(15) 0.0499(6) Uani 1 1 d . . .
O14 O 0.86699(16) 0.58366(10) 0.59061(14) 0.0537(6) Uani 1 1 d . . .
O15 O 0.99966(15) 0.56892(9) 0.56601(14) 0.0509(6) Uani 1 1 d . . .
O21 O 0.60215(11) 0.68976(6) 0.27458(10) 0.0267(4) Uani 1 1 d . . .
O22 O 0.47281(13) 0.66116(7) 0.15958(11) 0.0361(5) Uani 1 1 d . . .
O23 O 0.49605(15) 0.72081(8) 0.07683(12) 0.0423(5) Uani 1 1 d . . .
O24 O 0.52828(18) 0.64335(12) -0.00944(19) 0.0749(9) Uani 1 1 d . . .
O25 O 0.38903(16) 0.64072(9) -0.07975(14) 0.0522(6) Uani 1 1 d . . .
C11 C 0.6271(3) 0.51389(12) 0.3439(3) 0.0633(11) Uani 1 1 d . . .
H11A H 0.5633 0.5099 0.3299 0.095 Uiso 1 1 calc R . .
H11B H 0.6543 0.4859 0.3768 0.095 Uiso 1 1 calc R . .
H11C H 0.6483 0.5149 0.2957 0.095 Uiso 1 1 calc R . .
C12 C 0.6511(2) 0.56182(11) 0.3892(2) 0.0406(7) Uani 1 1 d . . .
H12 H 0.6229 0.5617 0.4346 0.049 Uiso 1 1 calc R . .
C13 C 0.7492(2) 0.56649(11) 0.42210(17) 0.0363(6) Uani 1 1 d . . .
C14 C 0.8820(2) 0.52852(12) 0.4858(2) 0.0481(8) Uani 1 1 d . . .
H14A H 0.9058 0.5391 0.4410 0.058 Uiso 1 1 calc R . .
H14B H 0.9050 0.4949 0.5021 0.058 Uiso 1 1 calc R . .
C15 C 0.9131(2) 0.56413(12) 0.5540(2) 0.0442(7) Uani 1 1 d . . .
C16 C 1.0513(2) 0.60192(14) 0.6280(2) 0.0516(9) Uani 1 1 d . . .
C17 C 1.1432(3) 0.59588(18) 0.6172(3) 0.0724(12) Uani 1 1 d . . .
H17A H 1.1434 0.6034 0.5624 0.109 Uiso 1 1 calc R . .
H17B H 1.1628 0.5616 0.6296 0.109 Uiso 1 1 calc R . .
H17C H 1.1828 0.6187 0.6527 0.109 Uiso 1 1 calc R . .
C18 C 1.0460(3) 0.58387(18) 0.7084(2) 0.0747(12) Uani 1 1 d . . .
H18A H 0.9857 0.5873 0.7136 0.112 Uiso 1 1 calc R . .
H18B H 1.0852 0.6037 0.7493 0.112 Uiso 1 1 calc R . .
H18C H 1.0635 0.5489 0.7146 0.112 Uiso 1 1 calc R . .
C19 C 1.0194(3) 0.65441(14) 0.6117(2) 0.0565(9) Uani 1 1 d . . .
H19A H 0.9623 0.6580 0.6241 0.085 Uiso 1 1 calc R . .
H19B H 1.0134 0.6621 0.5558 0.085 Uiso 1 1 calc R . .
H19C H 1.0615 0.6773 0.6444 0.085 Uiso 1 1 calc R . .
C21 C 0.5902(2) 0.77220(11) 0.21392(18) 0.0396(7) Uani 1 1 d . . .
H21A H 0.6460 0.7841 0.2472 0.059 Uiso 1 1 calc R . .
H21B H 0.5426 0.7806 0.2386 0.059 Uiso 1 1 calc R . .
H21C H 0.5795 0.7879 0.1619 0.059 Uiso 1 1 calc R . .
C22 C 0.59427(18) 0.71608(10) 0.20468(15) 0.0310(6) Uani 1 1 d . . .
H22 H 0.6469 0.7084 0.1845 0.037 Uiso 1 1 calc R . .
C23 C 0.51488(19) 0.69658(11) 0.14521(16) 0.0321(6) Uani 1 1 d . . .
C24 C 0.4250(2) 0.70226(12) 0.01525(18) 0.0430(7) Uani 1 1 d . . .
H24A H 0.4036 0.7288 -0.0240 0.052 Uiso 1 1 calc R . .
H24B H 0.3760 0.6920 0.0379 0.052 Uiso 1 1 calc R . .
C25 C 0.4554(2) 0.65860(12) -0.02448(18) 0.0410(7) Uani 1 1 d . . .
C26 C 0.4007(3) 0.59711(14) -0.1284(2) 0.0630(11) Uani 1 1 d . . .
C27 C 0.3120(4) 0.5920(2) -0.1836(4) 0.123(2) Uani 1 1 d U . .
H27A H 0.2685 0.5857 -0.1532 0.184 Uiso 1 1 calc R . .
H27B H 0.3123 0.5643 -0.2198 0.184 Uiso 1 1 calc R . .
H27C H 0.2970 0.6227 -0.2140 0.184 Uiso 1 1 calc R . .
C28 C 0.4670(4) 0.60878(18) -0.1756(3) 0.0939(15) Uani 1 1 d U . .
H28A H 0.5252 0.6126 -0.1396 0.141 Uiso 1 1 calc R . .
H28B H 0.4505 0.6397 -0.2051 0.141 Uiso 1 1 calc R . .
H28C H 0.4682 0.5816 -0.2126 0.141 Uiso 1 1 calc R . .
C29 C 0.4269(4) 0.55300(16) -0.0758(3) 0.0867(14) Uani 1 1 d U . .
H29A H 0.4881 0.5566 -0.0460 0.130 Uiso 1 1 calc R . .
H29B H 0.4207 0.5228 -0.1079 0.130 Uiso 1 1 calc R . .
H29C H 0.3892 0.5507 -0.0390 0.130 Uiso 1 1 calc R . .
C31 C 0.84278(17) 0.66550(11) 0.22768(16) 0.0319(6) Uani 1 1 d . . .
C32 C 0.90449(18) 0.70525(12) 0.24021(17) 0.0363(6) Uani 1 1 d . . .
C33 C 0.9571(2) 0.71142(13) 0.18714(18) 0.0425(7) Uani 1 1 d . . .
H33 H 0.9976 0.7382 0.1951 0.051 Uiso 1 1 calc R . .
C34 C 0.9527(2) 0.68013(14) 0.12347(19) 0.0449(8) Uani 1 1 d . . .
C35 C 0.8949(2) 0.64068(13) 0.11376(18) 0.0425(7) Uani 1 1 d . . .
H35 H 0.8922 0.6187 0.0708 0.051 Uiso 1 1 calc R . .
C36 C 0.84020(19) 0.63164(11) 0.16436(17) 0.0353(6) Uani 1 1 d . . .
C37 C 0.9150(2) 0.74031(13) 0.31145(19) 0.0444(8) Uani 1 1 d . . .
C38 C 0.7818(2) 0.58513(12) 0.15341(19) 0.0420(7) Uani 1 1 d . . .
C39 C 1.0121(3) 0.68824(17) 0.0681(2) 0.0617(10) Uani 1 1 d . . .
H39A H 1.0263 0.7236 0.0669 0.093 Uiso 1 1 calc R . .
H39B H 0.9821 0.6772 0.0148 0.093 Uiso 1 1 calc R . .
H39C H 1.0662 0.6691 0.0868 0.093 Uiso 1 1 calc R . .
C41 C 0.9859(3) 0.77950(17) 0.3153(2) 0.0644(11) Uani 1 1 d . . .
H41A H 0.9701 0.8006 0.2683 0.097 Uiso 1 1 calc R . .
H41B H 1.0420 0.7631 0.3174 0.097 Uiso 1 1 calc R . .
H41C H 0.9912 0.7999 0.3626 0.097 Uiso 1 1 calc R . .
C42 C 0.8291(2) 0.76859(13) 0.3062(2) 0.0495(8) Uani 1 1 d . . .
H42A H 0.8170 0.7902 0.2597 0.074 Uiso 1 1 calc R . .
H42B H 0.8345 0.7887 0.3538 0.074 Uiso 1 1 calc R . .
H42C H 0.7810 0.7448 0.3016 0.074 Uiso 1 1 calc R . .
C43 C 0.9406(2) 0.71032(16) 0.3879(2) 0.0563(9) Uani 1 1 d . . .
H43A H 0.9418 0.7322 0.4329 0.084 Uiso 1 1 calc R . .
H43B H 0.9987 0.6957 0.3932 0.084 Uiso 1 1 calc R . .
H43C H 0.8976 0.6838 0.3866 0.084 Uiso 1 1 calc R . .
C44 C 0.7897(3) 0.55427(15) 0.0816(3) 0.0668(11) Uani 1 1 d . . .
H44A H 0.7539 0.5242 0.0784 0.100 Uiso 1 1 calc R . .
H44B H 0.8511 0.5450 0.0873 0.100 Uiso 1 1 calc R . .
H44C H 0.7691 0.5739 0.0334 0.100 Uiso 1 1 calc R . .
C45 C 0.8117(3) 0.55187(13) 0.2266(2) 0.0560(9) Uani 1 1 d . . .
H45A H 0.8076 0.5704 0.2738 0.084 Uiso 1 1 calc R . .
H45B H 0.8725 0.5416 0.2317 0.084 Uiso 1 1 calc R . .
H45C H 0.7741 0.5224 0.2209 0.084 Uiso 1 1 calc R . .
C46 C 0.6851(2) 0.59814(12) 0.1405(2) 0.0465(8) Uani 1 1 d . . .
H46A H 0.6761 0.6160 0.1867 0.070 Uiso 1 1 calc R . .
H46B H 0.6502 0.5676 0.1330 0.070 Uiso 1 1 calc R . .
H46C H 0.6667 0.6191 0.0936 0.070 Uiso 1 1 calc R . .
C51 C 0.37822(18) 0.67371(10) 0.38309(15) 0.0301(6) Uani 1 1 d . . .
C52 C 0.30967(19) 0.70730(11) 0.34710(16) 0.0333(6) Uani 1 1 d . . .
C53 C 0.25080(19) 0.72298(12) 0.38999(17) 0.0394(7) Uani 1 1 d . . .
H53 H 0.2056 0.7453 0.3655 0.047 Uiso 1 1 calc R . .
C54 C 0.2549(2) 0.70769(13) 0.46610(18) 0.0415(7) Uani 1 1 d . . .
C55 C 0.3217(2) 0.67591(12) 0.50077(17) 0.0400(7) Uani 1 1 d . . .
H55 H 0.3255 0.6652 0.5533 0.048 Uiso 1 1 calc R . .
C56 C 0.38417(19) 0.65856(11) 0.46284(16) 0.0339(6) Uani 1 1 d . . .
C57 C 0.2989(2) 0.72655(13) 0.26267(18) 0.0422(7) Uani 1 1 d . . .
C58 C 0.4572(2) 0.62329(12) 0.50678(17) 0.0405(7) Uani 1 1 d . . .
C59 C 0.1890(2) 0.72633(18) 0.5094(2) 0.0601(10) Uani 1 1 d . . .
H59A H 0.1489 0.6994 0.5142 0.090 Uiso 1 1 calc R . .
H59B H 0.1556 0.7539 0.4798 0.090 Uiso 1 1 calc R . .
H59C H 0.2198 0.7378 0.5621 0.090 Uiso 1 1 calc R . .
C61 C 0.2226(3) 0.76327(17) 0.2385(2) 0.0668(12) Uani 1 1 d . . .
H61A H 0.1677 0.7466 0.2400 0.100 Uiso 1 1 calc R . .
H61B H 0.2189 0.7752 0.1848 0.100 Uiso 1 1 calc R . .
H61C H 0.2323 0.7914 0.2751 0.100 Uiso 1 1 calc R . .
C62 C 0.3821(2) 0.75386(13) 0.2568(2) 0.0495(8) Uani 1 1 d . . .
H62A H 0.3770 0.7637 0.2018 0.074 Uiso 1 1 calc R . .
H62B H 0.4327 0.7319 0.2744 0.074 Uiso 1 1 calc R . .
H62C H 0.3898 0.7835 0.2903 0.074 Uiso 1 1 calc R . .
C63 C 0.2798(2) 0.68281(14) 0.20411(18) 0.0481(8) Uani 1 1 d . . .
H63A H 0.2248 0.6668 0.2069 0.072 Uiso 1 1 calc R . .
H63B H 0.3277 0.6587 0.2178 0.072 Uiso 1 1 calc R . .
H63C H 0.2748 0.6951 0.1504 0.072 Uiso 1 1 calc R . .
C64 C 0.4495(3) 0.57252(12) 0.4656(2) 0.0525(9) Uani 1 1 d . . .
H64A H 0.4573 0.5766 0.4120 0.079 Uiso 1 1 calc R . .
H64B H 0.3915 0.5584 0.4629 0.079 Uiso 1 1 calc R . .
H64C H 0.4948 0.5502 0.4956 0.079 Uiso 1 1 calc R . .
C65 C 0.4529(3) 0.61405(15) 0.5931(2) 0.0560(9) Uani 1 1 d . . .
H65A H 0.4588 0.6457 0.6215 0.084 Uiso 1 1 calc R . .
H65B H 0.5007 0.5918 0.6188 0.084 Uiso 1 1 calc R . .
H65C H 0.3966 0.5988 0.5936 0.084 Uiso 1 1 calc R . .
C66 C 0.5477(2) 0.64615(12) 0.51090(18) 0.0421(7) Uani 1 1 d . . .
H66A H 0.5555 0.6502 0.4573 0.063 Uiso 1 1 calc R . .
H66B H 0.5935 0.6242 0.5411 0.063 Uiso 1 1 calc R . .
H66C H 0.5519 0.6786 0.5369 0.063 Uiso 1 1 calc R . .
O7 O 0.3343(3) 0.4175(2) 0.2334(3) 0.1403(18) Uani 1 1 d . . .
C71 C 0.2944(5) 0.3937(3) 0.1588(4) 0.119(2) Uani 1 1 d . . .
H71A H 0.3218 0.4056 0.1169 0.143 Uiso 1 1 calc R . .
H71B H 0.3015 0.3572 0.1634 0.143 Uiso 1 1 calc R . .
C72 C 0.2040(4) 0.4068(2) 0.1409(4) 0.0963(16) Uani 1 1 d . . .
H72A H 0.1674 0.3802 0.1104 0.116 Uiso 1 1 calc R . .
H72B H 0.1933 0.4380 0.1099 0.116 Uiso 1 1 calc R . .
C73 C 0.1845(4) 0.4134(2) 0.2186(4) 0.1046(19) Uani 1 1 d . . .
H73A H 0.1452 0.3867 0.2282 0.126 Uiso 1 1 calc R . .
H73B H 0.1557 0.4458 0.2212 0.126 Uiso 1 1 calc R . .
C74 C 0.2709(5) 0.4111(3) 0.2787(4) 0.122(2) Uani 1 1 d . . .
H74A H 0.2756 0.4380 0.3182 0.146 Uiso 1 1 calc R . .
H74B H 0.2786 0.3787 0.3063 0.146 Uiso 1 1 calc R . .
O81 O 0.9531(4) 0.45585(19) 0.6378(3) 0.0711(17) Uiso 0.559(7) 1 d PD B 3
C81 C 0.9062(8) 0.4666(4) 0.6955(7) 0.122(4) Uiso 0.559(7) 1 d PD B 3
H81A H 0.8474 0.4798 0.6699 0.146 Uiso 0.559(7) 1 calc PR B 3
H81B H 0.9380 0.4918 0.7331 0.146 Uiso 0.559(7) 1 calc PR B 3
C82 C 0.8982(10) 0.4199(4) 0.7378(8) 0.129(5) Uiso 0.559(7) 1 d PD B 3
H82A H 0.8476 0.4199 0.7621 0.155 Uiso 0.559(7) 1 calc PR B 3
H82B H 0.9526 0.4110 0.7775 0.155 Uiso 0.559(7) 1 calc PR B 3
C83 C 0.8827(11) 0.3882(8) 0.6629(11) 0.207(10) Uiso 0.559(7) 1 d PD B 3
H83A H 0.8270 0.3970 0.6249 0.248 Uiso 0.559(7) 1 calc PR B 3
H83B H 0.8829 0.3523 0.6752 0.248 Uiso 0.559(7) 1 calc PR B 3
C84 C 0.9625(5) 0.4029(2) 0.6321(5) 0.0587(19) Uiso 0.559(7) 1 d PD B 3
H84A H 1.0182 0.3906 0.6665 0.070 Uiso 0.559(7) 1 calc PR B 3
H84B H 0.9570 0.3918 0.5771 0.070 Uiso 0.559(7) 1 calc PR B 3
O82 O 0.9109(9) 0.4322(5) 0.5939(7) 0.135(4) Uiso 0.441(7) 1 d PD B 4
C85 C 0.8284(12) 0.4413(10) 0.6104(11) 0.205(11) Uiso 0.441(7) 1 d PD B 4
H85A H 0.7803 0.4249 0.5714 0.246 Uiso 0.441(7) 1 calc PR B 4
H85B H 0.8161 0.4773 0.6118 0.246 Uiso 0.441(7) 1 calc PR B 4
C86 C 0.8419(8) 0.4184(5) 0.6900(8) 0.092(4) Uiso 0.441(7) 1 d PD B 4
H86A H 0.7889 0.4003 0.6953 0.111 Uiso 0.441(7) 1 calc PR B 4
H86B H 0.8574 0.4437 0.7322 0.111 Uiso 0.441(7) 1 calc PR B 4
C87 C 0.9174(6) 0.3831(3) 0.6928(6) 0.055(2) Uiso 0.441(7) 1 d PD B 4
H87A H 0.9014 0.3551 0.6552 0.066 Uiso 0.441(7) 1 calc PR B 4
H87B H 0.9437 0.3704 0.7466 0.066 Uiso 0.441(7) 1 calc PR B 4
C88 C 0.9753(10) 0.4225(8) 0.6656(10) 0.161(8) Uiso 0.441(7) 1 d PD B 4
H88A H 0.9878 0.4516 0.7011 0.193 Uiso 0.441(7) 1 calc PR B 4
H88B H 1.0302 0.4086 0.6568 0.193 Uiso 0.441(7) 1 calc PR B 4
C91 C 0.8841(9) 0.4095(5) 0.0548(8) 0.249(6) Uiso 1 1 d D . .
H91A H 0.8371 0.3889 0.0231 0.374 Uiso 1 1 calc R . .
H91B H 0.8624 0.4273 0.0950 0.374 Uiso 1 1 calc R . .
H91C H 0.9335 0.3883 0.0806 0.374 Uiso 1 1 calc R . .
C92 C 0.9137(7) 0.4460(4) 0.0024(7) 0.199(4) Uiso 1 1 d D . .
H92A H 0.8628 0.4679 -0.0187 0.238 Uiso 1 1 calc R . .
H92B H 0.9227 0.4266 -0.0431 0.238 Uiso 1 1 calc R . .
C93 C 0.9913(7) 0.4797(3) 0.0261(5) 0.178(4) Uiso 1 1 d D . .
H93A H 0.9881 0.4953 0.0765 0.213 Uiso 1 1 calc R . .
H93B H 1.0439 0.4582 0.0380 0.213 Uiso 1 1 calc R . .


_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
Mg1 O1 1.879(2) . ?
Mg1 O21 1.989(2) . ?
Mg1 O11 1.997(2) . ?
Mg1 O3 2.061(2) . ?
Mg1 O12 2.137(2) . ?
Mg2 O2 1.889(2) . ?
Mg2 O11 1.986(2) . ?
Mg2 O21 2.0245(19) . ?
Mg2 O4 2.107(2) . ?
Mg2 O22 2.208(2) . ?
O1 C31 1.323(3) . ?
O2 C51 1.322(3) . ?
O3 C1 1.452(3) . ?
O3 C4 1.452(4) . ?
C1 C2 1.497(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.515(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.488(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
O4 C5 1.443(4) . ?
O4 C8 1.447(4) . ?
C5 C6A 1.486(9) . ?
C5 C6B 1.514(10) . ?
C5 H5C 0.9900 . ?
C5 H5D 0.9900 . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9601 . ?
C6A C7 1.534(9) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C6B C7 1.542(10) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C7 C8 1.508(5) . ?
C7 H7C 0.9900 . ?
C7 H7D 0.9900 . ?
C7 H7A 0.9598 . ?
C7 H7B 0.9601 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
O11 C12 1.393(3) . ?
O12 C13 1.208(4) . ?
O13 C13 1.332(4) . ?
O13 C14 1.443(4) . ?
O14 C15 1.202(4) . ?
O15 C15 1.333(4) . ?
O15 C16 1.480(4) . ?
O21 C22 1.391(3) . ?
O22 C23 1.223(3) . ?
O23 C23 1.330(3) . ?
O23 C24 1.437(4) . ?
O24 C25 1.185(4) . ?
O25 C25 1.327(4) . ?
O25 C26 1.489(4) . ?
C11 C12 1.513(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.515(4) . ?
C12 H12 1.0000 . ?
C14 C15 1.513(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C16 C19 1.504(5) . ?
C16 C18 1.510(6) . ?
C16 C17 1.513(5) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C21 C22 1.523(4) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.509(4) . ?
C22 H22 1.0000 . ?
C24 C25 1.504(4) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C26 C27 1.495(7) . ?
C26 C29 1.497(6) . ?
C26 C28 1.515(7) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 C32 1.426(4) . ?
C31 C36 1.427(4) . ?
C32 C33 1.398(4) . ?
C32 C37 1.539(4) . ?
C33 C34 1.384(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.382(5) . ?
C34 C39 1.518(4) . ?
C35 C36 1.400(4) . ?
C35 H35 0.9500 . ?
C36 C38 1.538(4) . ?
C37 C41 1.527(5) . ?
C37 C43 1.528(5) . ?
C37 C42 1.536(5) . ?
C38 C46 1.525(5) . ?
C38 C44 1.535(5) . ?
C38 C45 1.537(5) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C51 C52 1.430(4) . ?
C51 C56 1.433(4) . ?
C52 C53 1.394(4) . ?
C52 C57 1.533(4) . ?
C53 C54 1.379(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.376(5) . ?
C54 C59 1.514(4) . ?
C55 C56 1.396(4) . ?
C55 H55 0.9500 . ?
C56 C58 1.542(4) . ?
C57 C62 1.528(5) . ?
C57 C61 1.533(5) . ?
C57 C63 1.541(5) . ?
C58 C64 1.536(5) . ?
C58 C66 1.539(4) . ?
C58 C65 1.546(4) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
O7 C74 1.430(8) . ?
O7 C71 1.449(8) . ?
C71 C72 1.426(8) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.476(8) . ?
C72 H72A 0.9900 . ?
C72 H72B 0.9900 . ?
C73 C74 1.501(9) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
C74 H74A 0.9900 . ?
C74 H74B 0.9900 . ?
O81 C81 1.421(8) . ?
O81 C84 1.439(7) . ?
C81 C82 1.480(9) . ?
C81 H81A 0.9900 . ?
C81 H81B 0.9900 . ?
C82 C83 1.532(10) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
C83 C84 1.537(9) . ?
C83 H83A 0.9900 . ?
C83 H83B 0.9900 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
O82 C85 1.420(10) . ?
O82 C88 1.427(10) . ?
C85 C86 1.489(10) . ?
C85 H85A 0.9900 . ?
C85 H85B 0.9900 . ?
C86 C87 1.514(9) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C87 C88 1.549(10) . ?
C87 H87A 0.9900 . ?
C87 H87B 0.9900 . ?
C88 H88A 0.9900 . ?
C88 H88B 0.9900 . ?
C91 C92 1.495(9) . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 C93 1.496(8) . ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C93 1.494(9) 3_765 ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mg1 O21 104.59(9) . . ?
O1 Mg1 O11 128.93(9) . . ?
O21 Mg1 O11 81.26(8) . . ?
O1 Mg1 O3 120.67(9) . . ?
O21 Mg1 O3 93.88(8) . . ?
O11 Mg1 O3 109.17(9) . . ?
O1 Mg1 O12 90.59(9) . . ?
O21 Mg1 O12 159.60(9) . . ?
O11 Mg1 O12 78.57(8) . . ?
O3 Mg1 O12 89.83(8) . . ?
O2 Mg2 O11 116.18(9) . . ?
O2 Mg2 O21 113.99(9) . . ?
O11 Mg2 O21 80.64(8) . . ?
O2 Mg2 O4 95.22(9) . . ?
O11 Mg2 O4 97.98(9) . . ?
O21 Mg2 O4 148.26(9) . . ?
O2 Mg2 O22 113.12(9) . . ?
O11 Mg2 O22 130.48(9) . . ?
O21 Mg2 O22 75.66(8) . . ?
O4 Mg2 O22 81.79(9) . . ?
C31 O1 Mg1 174.91(19) . . ?
C51 O2 Mg2 176.71(19) . . ?
C1 O3 C4 108.6(2) . . ?
C1 O3 Mg1 123.74(17) . . ?
C4 O3 Mg1 127.56(18) . . ?
O3 C1 C2 105.2(3) . . ?
O3 C1 H1A 110.7 . . ?
C2 C1 H1A 110.7 . . ?
O3 C1 H1B 110.7 . . ?
C2 C1 H1B 110.7 . . ?
H1A C1 H1B 108.8 . . ?
C1 C2 C3 102.3(3) . . ?
C1 C2 H2A 111.3 . . ?
C3 C2 H2A 111.3 . . ?
C1 C2 H2B 111.3 . . ?
C3 C2 H2B 111.3 . . ?
H2A C2 H2B 109.2 . . ?
C4 C3 C2 102.7(3) . . ?
C4 C3 H3A 111.2 . . ?
C2 C3 H3A 111.2 . . ?
C4 C3 H3B 111.2 . . ?
C2 C3 H3B 111.2 . . ?
H3A C3 H3B 109.1 . . ?
O3 C4 C3 106.5(3) . . ?
O3 C4 H4A 110.4 . . ?
C3 C4 H4A 110.4 . . ?
O3 C4 H4B 110.4 . . ?
C3 C4 H4B 110.4 . . ?
H4A C4 H4B 108.6 . . ?
C5 O4 C8 106.8(3) . . ?
C5 O4 Mg2 124.6(2) . . ?
C8 O4 Mg2 126.7(2) . . ?
O4 C5 C6A 104.4(4) . . ?
O4 C5 C6B 107.7(5) . . ?
O4 C5 H5C 110.2 . . ?
C6B C5 H5C 110.2 . . ?
O4 C5 H5D 110.2 . . ?
C6B C5 H5D 110.2 . . ?
H5C C5 H5D 108.5 . . ?
O4 C5 H5A 111.0 . . ?
C6A C5 H5A 110.5 . . ?
O4 C5 H5B 110.6 . . ?
C6A C5 H5B 111.3 . . ?
H5A C5 H5B 109.0 . . ?
C5 C6A C7 103.6(5) . . ?
C5 C6A H6AA 111.0 . . ?
C7 C6A H6AA 111.0 . . ?
C5 C6A H6AB 111.0 . . ?
C7 C6A H6AB 111.0 . . ?
H6AA C6A H6AB 109.0 . . ?
C5 C6B C7 101.9(8) . . ?
C5 C6B H6BA 111.4 . . ?
C7 C6B H6BA 111.4 . . ?
C5 C6B H6BB 111.4 . . ?
C7 C6B H6BB 111.4 . . ?
H6BA C6B H6BB 109.2 . . ?
C8 C7 C6A 106.2(4) . . ?
C8 C7 C6B 99.4(5) . . ?
C8 C7 H7C 111.9 . . ?
C6B C7 H7C 111.9 . . ?
C8 C7 H7D 111.9 . . ?
C6B C7 H7D 111.9 . . ?
H7C C7 H7D 109.6 . . ?
C8 C7 H7A 111.1 . . ?
C6A C7 H7A 110.5 . . ?
C8 C7 H7B 110.0 . . ?
C6A C7 H7B 110.4 . . ?
C6B C7 H7B 138.8 . . ?
H7A C7 H7B 108.7 . . ?
O4 C8 C7 104.3(3) . . ?
O4 C8 H8A 110.9 . . ?
C7 C8 H8A 110.9 . . ?
O4 C8 H8B 110.9 . . ?
C7 C8 H8B 110.9 . . ?
H8A C8 H8B 108.9 . . ?
C12 O11 Mg2 141.88(18) . . ?
C12 O11 Mg1 118.17(18) . . ?
Mg2 O11 Mg1 99.50(9) . . ?
C13 O12 Mg1 112.25(19) . . ?
C13 O13 C14 115.5(2) . . ?
C15 O15 C16 122.0(3) . . ?
C22 O21 Mg1 126.85(16) . . ?
C22 O21 Mg2 121.00(16) . . ?
Mg1 O21 Mg2 98.50(8) . . ?
C23 O22 Mg2 112.99(18) . . ?
C23 O23 C24 117.5(2) . . ?
C25 O25 C26 121.1(3) . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O11 C12 C11 112.7(3) . . ?
O11 C12 C13 108.1(2) . . ?
C11 C12 C13 111.6(3) . . ?
O11 C12 H12 108.1 . . ?
C11 C12 H12 108.1 . . ?
C13 C12 H12 108.1 . . ?
O12 C13 O13 122.6(3) . . ?
O12 C13 C12 122.7(3) . . ?
O13 C13 C12 114.8(3) . . ?
O13 C14 C15 112.0(3) . . ?
O13 C14 H14A 109.2 . . ?
C15 C14 H14A 109.2 . . ?
O13 C14 H14B 109.2 . . ?
C15 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
O14 C15 O15 127.0(3) . . ?
O14 C15 C14 125.2(3) . . ?
O15 C15 C14 107.8(3) . . ?
O15 C16 C19 109.2(3) . . ?
O15 C16 C18 109.9(3) . . ?
C19 C16 C18 112.7(3) . . ?
O15 C16 C17 102.4(3) . . ?
C19 C16 C17 111.3(4) . . ?
C18 C16 C17 110.9(4) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
O21 C22 C23 107.8(2) . . ?
O21 C22 C21 114.2(2) . . ?
C23 C22 C21 111.7(2) . . ?
O21 C22 H22 107.6 . . ?
C23 C22 H22 107.6 . . ?
C21 C22 H22 107.6 . . ?
O22 C23 O23 123.8(3) . . ?
O22 C23 C22 121.9(2) . . ?
O23 C23 C22 114.3(2) . . ?
O23 C24 C25 109.8(3) . . ?
O23 C24 H24A 109.7 . . ?
C25 C24 H24A 109.7 . . ?
O23 C24 H24B 109.7 . . ?
C25 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
O24 C25 O25 125.6(3) . . ?
O24 C25 C24 124.8(3) . . ?
O25 C25 C24 109.6(3) . . ?
O25 C26 C27 102.3(3) . . ?
O25 C26 C29 109.2(3) . . ?
C27 C26 C29 113.3(5) . . ?
O25 C26 C28 110.3(3) . . ?
C27 C26 C28 109.2(5) . . ?
C29 C26 C28 112.1(4) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O1 C31 C32 120.5(3) . . ?
O1 C31 C36 120.3(3) . . ?
C32 C31 C36 119.1(3) . . ?
C33 C32 C31 118.7(3) . . ?
C33 C32 C37 120.0(3) . . ?
C31 C32 C37 121.2(2) . . ?
C34 C33 C32 122.8(3) . . ?
C34 C33 H33 118.6 . . ?
C32 C33 H33 118.6 . . ?
C35 C34 C33 117.9(3) . . ?
C35 C34 C39 121.6(3) . . ?
C33 C34 C39 120.6(3) . . ?
C34 C35 C36 123.1(3) . . ?
C34 C35 H35 118.5 . . ?
C36 C35 H35 118.5 . . ?
C35 C36 C31 118.3(3) . . ?
C35 C36 C38 120.4(3) . . ?
C31 C36 C38 121.3(3) . . ?
C41 C37 C43 107.2(3) . . ?
C41 C37 C42 106.5(3) . . ?
C43 C37 C42 110.6(3) . . ?
C41 C37 C32 113.0(3) . . ?
C43 C37 C32 109.6(3) . . ?
C42 C37 C32 109.8(3) . . ?
C46 C38 C44 106.5(3) . . ?
C46 C38 C45 110.3(3) . . ?
C44 C38 C45 107.1(3) . . ?
C46 C38 C36 112.1(3) . . ?
C44 C38 C36 112.1(3) . . ?
C45 C38 C36 108.7(3) . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C37 C43 H43A 109.5 . . ?
C37 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C37 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C38 C44 H44A 109.5 . . ?
C38 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C38 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C38 C45 H45A 109.5 . . ?
C38 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C38 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C38 C46 H46A 109.5 . . ?
C38 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C38 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O2 C51 C52 120.9(2) . . ?
O2 C51 C56 121.2(3) . . ?
C52 C51 C56 118.0(2) . . ?
C53 C52 C51 119.0(3) . . ?
C53 C52 C57 119.0(3) . . ?
C51 C52 C57 122.0(2) . . ?
C54 C53 C52 123.3(3) . . ?
C54 C53 H53 118.3 . . ?
C52 C53 H53 118.3 . . ?
C55 C54 C53 117.3(3) . . ?
C55 C54 C59 122.1(3) . . ?
C53 C54 C59 120.6(3) . . ?
C54 C55 C56 123.5(3) . . ?
C54 C55 H55 118.3 . . ?
C56 C55 H55 118.3 . . ?
C55 C56 C51 118.8(3) . . ?
C55 C56 C58 119.7(3) . . ?
C51 C56 C58 121.4(3) . . ?
C62 C57 C61 107.3(3) . . ?
C62 C57 C52 109.6(3) . . ?
C61 C57 C52 112.1(2) . . ?
C62 C57 C63 110.7(3) . . ?
C61 C57 C63 107.4(3) . . ?
C52 C57 C63 109.7(3) . . ?
C64 C58 C66 110.0(3) . . ?
C64 C58 C56 110.6(3) . . ?
C66 C58 C56 110.2(2) . . ?
C64 C58 C65 107.2(3) . . ?
C66 C58 C65 106.4(3) . . ?
C56 C58 C65 112.2(3) . . ?
C54 C59 H59A 109.5 . . ?
C54 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C54 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C57 C61 H61A 109.5 . . ?
C57 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C57 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C57 C62 H62A 109.5 . . ?
C57 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C57 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C57 C63 H63A 109.5 . . ?
C57 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C57 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C58 C64 H64A 109.5 . . ?
C58 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C58 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C58 C65 H65A 109.5 . . ?
C58 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C58 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C58 C66 H66A 109.5 . . ?
C58 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C58 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C74 O7 C71 103.8(5) . . ?
C72 C71 O7 106.0(6) . . ?
C72 C71 H71A 110.5 . . ?
O7 C71 H71A 110.5 . . ?
C72 C71 H71B 110.5 . . ?
O7 C71 H71B 110.5 . . ?
H71A C71 H71B 108.7 . . ?
C71 C72 C73 104.6(5) . . ?
C71 C72 H72A 110.8 . . ?
C73 C72 H72A 110.8 . . ?
C71 C72 H72B 110.8 . . ?
C73 C72 H72B 110.8 . . ?
H72A C72 H72B 108.9 . . ?
C72 C73 C74 106.3(5) . . ?
C72 C73 H73A 110.5 . . ?
C74 C73 H73A 110.5 . . ?
C72 C73 H73B 110.5 . . ?
C74 C73 H73B 110.5 . . ?
H73A C73 H73B 108.7 . . ?
O7 C74 C73 104.2(5) . . ?
O7 C74 H74A 110.9 . . ?
C73 C74 H74A 110.9 . . ?
O7 C74 H74B 110.9 . . ?
C73 C74 H74B 110.9 . . ?
H74A C74 H74B 108.9 . . ?
C81 O81 C84 109.3(7) . . ?
O81 C81 C82 107.8(9) . . ?
O81 C81 H81A 110.1 . . ?
C82 C81 H81A 110.1 . . ?
O81 C81 H81B 110.1 . . ?
C82 C81 H81B 110.1 . . ?
H81A C81 H81B 108.5 . . ?
C81 C82 C83 93.6(12) . . ?
C81 C82 H82A 113.0 . . ?
C83 C82 H82A 113.0 . . ?
C81 C82 H82B 113.0 . . ?
C83 C82 H82B 113.0 . . ?
H82A C82 H82B 110.4 . . ?
C82 C83 C84 100.6(10) . . ?
C82 C83 H83A 111.7 . . ?
C84 C83 H83A 111.7 . . ?
C82 C83 H83B 111.7 . . ?
C84 C83 H83B 111.7 . . ?
H83A C83 H83B 109.4 . . ?
O81 C84 C83 97.2(9) . . ?
O81 C84 H84A 112.3 . . ?
C83 C84 H84A 112.3 . . ?
O81 C84 H84B 112.3 . . ?
C83 C84 H84B 112.3 . . ?
H84A C84 H84B 109.9 . . ?
C85 O82 C88 109.9(14) . . ?
O82 C85 C86 101.1(12) . . ?
O82 C85 H85A 111.6 . . ?
C86 C85 H85A 111.6 . . ?
O82 C85 H85B 111.6 . . ?
C86 C85 H85B 111.6 . . ?
H85A C85 H85B 109.4 . . ?
C85 C86 C87 102.7(11) . . ?
C85 C86 H86A 111.2 . . ?
C87 C86 H86A 111.2 . . ?
C85 C86 H86B 111.2 . . ?
C87 C86 H86B 111.2 . . ?
H86A C86 H86B 109.1 . . ?
C86 C87 C88 94.4(11) . . ?
C86 C87 H87A 112.8 . . ?
C88 C87 H87A 112.8 . . ?
C86 C87 H87B 112.8 . . ?
C88 C87 H87B 112.8 . . ?
H87A C87 H87B 110.3 . . ?
O82 C88 C87 93.0(10) . . ?
O82 C88 H88A 113.1 . . ?
C87 C88 H88A 113.1 . . ?
O82 C88 H88B 113.1 . . ?
C87 C88 H88B 113.1 . . ?
H88A C88 H88B 110.5 . . ?
C92 C91 H91A 109.5 . . ?
C92 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C92 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C91 C92 C93 125.9(10) . . ?
C91 C92 H92A 105.8 . . ?
C93 C92 H92A 105.8 . . ?
C91 C92 H92B 105.8 . . ?
C93 C92 H92B 105.8 . . ?
H92A C92 H92B 106.2 . . ?
C93 C93 C92 122.5(11) 3_765 . ?
C93 C93 H93A 106.7 3_765 . ?
C92 C93 H93A 106.7 . . ?
C93 C93 H93B 106.7 3_765 . ?
C92 C93 H93B 106.7 . . ?
H93A C93 H93B 106.6 . . ?

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
O1 Mg1 O3 C1 100.4(2) . . . . ?
O21 Mg1 O3 C1 -9.1(2) . . . . ?
O11 Mg1 O3 C1 -91.2(2) . . . . ?
O12 Mg1 O3 C1 -169.1(2) . . . . ?
O1 Mg1 O3 C4 -83.6(3) . . . . ?
O21 Mg1 O3 C4 166.9(3) . . . . ?
O11 Mg1 O3 C4 84.8(3) . . . . ?
O12 Mg1 O3 C4 7.0(3) . . . . ?
C4 O3 C1 C2 16.8(4) . . . . ?
Mg1 O3 C1 C2 -166.5(2) . . . . ?
O3 C1 C2 C3 -33.8(4) . . . . ?
C1 C2 C3 C4 37.7(4) . . . . ?
C1 O3 C4 C3 7.5(4) . . . . ?
Mg1 O3 C4 C3 -169.1(2) . . . . ?
C2 C3 C4 O3 -28.3(4) . . . . ?
O2 Mg2 O4 C5 159.0(3) . . . . ?
O11 Mg2 O4 C5 -83.6(3) . . . . ?
O21 Mg2 O4 C5 1.5(4) . . . . ?
O22 Mg2 O4 C5 46.4(3) . . . . ?
O2 Mg2 O4 C8 -3.1(3) . . . . ?
O11 Mg2 O4 C8 114.3(3) . . . . ?
O21 Mg2 O4 C8 -160.6(2) . . . . ?
O22 Mg2 O4 C8 -115.7(3) . . . . ?
C8 O4 C5 C6A 40.1(5) . . . . ?
Mg2 O4 C5 C6A -125.0(5) . . . . ?
C8 O4 C5 C6B 6.8(8) . . . . ?
Mg2 O4 C5 C6B -158.3(7) . . . . ?
O4 C5 C6A C7 -30.1(7) . . . . ?
C6B C5 C6A C7 70.3(10) . . . . ?
O4 C5 C6B C7 20.7(11) . . . . ?
C6A C5 C6B C7 -68.4(11) . . . . ?
C5 C6A C7 C8 10.5(7) . . . . ?
C5 C6A C7 C6B -71.0(11) . . . . ?
C5 C6B C7 C8 -38.5(10) . . . . ?
C5 C6B C7 C6A 67.1(10) . . . . ?
C5 O4 C8 C7 -32.6(4) . . . . ?
Mg2 O4 C8 C7 132.1(3) . . . . ?
C6A C7 C8 O4 12.8(6) . . . . ?
C6B C7 C8 O4 44.1(7) . . . . ?
O2 Mg2 O11 C12 61.5(3) . . . . ?
O21 Mg2 O11 C12 173.7(3) . . . . ?
O4 Mg2 O11 C12 -38.4(3) . . . . ?
O22 Mg2 O11 C12 -124.4(3) . . . . ?
O2 Mg2 O11 Mg1 -109.83(10) . . . . ?
O21 Mg2 O11 Mg1 2.39(8) . . . . ?
O4 Mg2 O11 Mg1 150.30(9) . . . . ?
O22 Mg2 O11 Mg1 64.31(13) . . . . ?
O1 Mg1 O11 C12 81.9(2) . . . . ?
O21 Mg1 O11 C12 -176.3(2) . . . . ?
O3 Mg1 O11 C12 -85.2(2) . . . . ?
O12 Mg1 O11 C12 0.5(2) . . . . ?
O1 Mg1 O11 Mg2 -104.16(12) . . . . ?
O21 Mg1 O11 Mg2 -2.43(8) . . . . ?
O3 Mg1 O11 Mg2 88.66(10) . . . . ?
O12 Mg1 O11 Mg2 174.45(10) . . . . ?
O1 Mg1 O12 C13 -126.9(2) . . . . ?
O21 Mg1 O12 C13 11.7(4) . . . . ?
O11 Mg1 O12 C13 2.8(2) . . . . ?
O3 Mg1 O12 C13 112.4(2) . . . . ?
O1 Mg1 O21 C22 -9.2(2) . . . . ?
O11 Mg1 O21 C22 -137.3(2) . . . . ?
O3 Mg1 O21 C22 113.8(2) . . . . ?
O12 Mg1 O21 C22 -146.2(2) . . . . ?
O1 Mg1 O21 Mg2 130.47(9) . . . . ?
O11 Mg1 O21 Mg2 2.37(8) . . . . ?
O3 Mg1 O21 Mg2 -106.45(9) . . . . ?
O12 Mg1 O21 Mg2 -6.5(3) . . . . ?
O2 Mg2 O21 C22 -104.94(19) . . . . ?
O11 Mg2 O21 C22 140.48(19) . . . . ?
O4 Mg2 O21 C22 50.4(3) . . . . ?
O22 Mg2 O21 C22 4.32(18) . . . . ?
O2 Mg2 O21 Mg1 112.19(10) . . . . ?
O11 Mg2 O21 Mg1 -2.39(8) . . . . ?
O4 Mg2 O21 Mg1 -92.45(18) . . . . ?
O22 Mg2 O21 Mg1 -138.55(9) . . . . ?
O2 Mg2 O22 C23 103.6(2) . . . . ?
O11 Mg2 O22 C23 -70.7(2) . . . . ?
O21 Mg2 O22 C23 -6.69(19) . . . . ?
O4 Mg2 O22 C23 -164.2(2) . . . . ?
Mg2 O11 C12 C11 62.8(4) . . . . ?
Mg1 O11 C12 C11 -126.9(3) . . . . ?
Mg2 O11 C12 C13 -173.3(2) . . . . ?
Mg1 O11 C12 C13 -3.1(3) . . . . ?
Mg1 O12 C13 O13 173.4(2) . . . . ?
Mg1 O12 C13 C12 -5.8(4) . . . . ?
C14 O13 C13 O12 -4.7(4) . . . . ?
C14 O13 C13 C12 174.5(3) . . . . ?
C14 O13 C13 Mg1 14.7(10) . . . . ?
O11 C12 C13 O12 6.1(4) . . . . ?
C11 C12 C13 O12 130.6(3) . . . . ?
O11 C12 C13 O13 -173.2(3) . . . . ?
C11 C12 C13 O13 -48.7(4) . . . . ?
O11 C12 C13 Mg1 1.9(2) . . . . ?
C11 C12 C13 Mg1 126.5(3) . . . . ?
O1 Mg1 C13 O12 55.6(2) . . . . ?
O21 Mg1 C13 O12 -174.08(18) . . . . ?
O11 Mg1 C13 O12 -176.6(2) . . . . ?
O3 Mg1 C13 O12 -69.2(2) . . . . ?
O1 Mg1 C13 O13 32.1(9) . . . . ?
O21 Mg1 C13 O13 162.4(8) . . . . ?
O11 Mg1 C13 O13 159.8(9) . . . . ?
O3 Mg1 C13 O13 -92.7(9) . . . . ?
O12 Mg1 C13 O13 -23.5(8) . . . . ?
O1 Mg1 C13 C12 -129.33(18) . . . . ?
O21 Mg1 C13 C12 1.0(2) . . . . ?
O11 Mg1 C13 C12 -1.57(16) . . . . ?
O3 Mg1 C13 C12 105.89(18) . . . . ?
O12 Mg1 C13 C12 175.0(3) . . . . ?
C13 O13 C14 C15 71.9(4) . . . . ?
C16 O15 C15 O14 -2.0(5) . . . . ?
C16 O15 C15 C14 179.0(3) . . . . ?
O13 C14 C15 O14 9.6(5) . . . . ?
O13 C14 C15 O15 -171.3(3) . . . . ?
C15 O15 C16 C19 -60.6(4) . . . . ?
C15 O15 C16 C18 63.6(4) . . . . ?
C15 O15 C16 C17 -178.6(3) . . . . ?
Mg1 O21 C22 C23 129.98(19) . . . . ?
Mg2 O21 C22 C23 -1.8(3) . . . . ?
Mg1 O21 C22 C21 -105.3(2) . . . . ?
Mg2 O21 C22 C21 123.0(2) . . . . ?
Mg2 O22 C23 O23 -172.4(2) . . . . ?
Mg2 O22 C23 C22 8.3(3) . . . . ?
C24 O23 C23 O22 -3.5(4) . . . . ?
C24 O23 C23 C22 175.8(2) . . . . ?
O21 C22 C23 O22 -4.9(4) . . . . ?
C21 C22 C23 O22 -131.1(3) . . . . ?
O21 C22 C23 O23 175.8(2) . . . . ?
C21 C22 C23 O23 49.6(3) . . . . ?
C23 O23 C24 C25 -79.5(3) . . . . ?
C26 O25 C25 O24 1.6(6) . . . . ?
C26 O25 C25 C24 -179.8(3) . . . . ?
O23 C24 C25 O24 -3.2(5) . . . . ?
O23 C24 C25 O25 178.2(3) . . . . ?
C25 O25 C26 C27 -177.5(4) . . . . ?
C25 O25 C26 C29 62.2(5) . . . . ?
C25 O25 C26 C28 -61.5(5) . . . . ?
O1 C31 C32 C33 -177.4(3) . . . . ?
C36 C31 C32 C33 3.7(4) . . . . ?
O1 C31 C32 C37 3.8(4) . . . . ?
C36 C31 C32 C37 -175.1(3) . . . . ?
C31 C32 C33 C34 -0.9(5) . . . . ?
C37 C32 C33 C34 177.8(3) . . . . ?
C32 C33 C34 C35 -1.4(5) . . . . ?
C32 C33 C34 C39 -179.4(3) . . . . ?
C33 C34 C35 C36 1.1(5) . . . . ?
C39 C34 C35 C36 179.0(3) . . . . ?
C34 C35 C36 C31 1.6(5) . . . . ?
C34 C35 C36 C38 -176.0(3) . . . . ?
O1 C31 C36 C35 177.1(3) . . . . ?
C32 C31 C36 C35 -4.0(4) . . . . ?
O1 C31 C36 C38 -5.4(4) . . . . ?
C32 C31 C36 C38 173.6(3) . . . . ?
C33 C32 C37 C41 -0.2(5) . . . . ?
C31 C32 C37 C41 178.6(3) . . . . ?
C33 C32 C37 C43 -119.7(3) . . . . ?
C31 C32 C37 C43 59.1(4) . . . . ?
C33 C32 C37 C42 118.6(3) . . . . ?
C31 C32 C37 C42 -62.7(4) . . . . ?
C35 C36 C38 C46 -122.1(3) . . . . ?
C31 C36 C38 C46 60.4(4) . . . . ?
C35 C36 C38 C44 -2.4(4) . . . . ?
C31 C36 C38 C44 -180.0(3) . . . . ?
C35 C36 C38 C45 115.7(3) . . . . ?
C31 C36 C38 C45 -61.8(4) . . . . ?
O2 C51 C52 C53 179.0(3) . . . . ?
C56 C51 C52 C53 -1.4(4) . . . . ?
O2 C51 C52 C57 -0.9(4) . . . . ?
C56 C51 C52 C57 178.7(3) . . . . ?
C51 C52 C53 C54 -0.1(5) . . . . ?
C57 C52 C53 C54 179.8(3) . . . . ?
C52 C53 C54 C55 1.0(5) . . . . ?
C52 C53 C54 C59 179.8(3) . . . . ?
C53 C54 C55 C56 -0.3(5) . . . . ?
C59 C54 C55 C56 -179.1(3) . . . . ?
C54 C55 C56 C51 -1.1(4) . . . . ?
C54 C55 C56 C58 179.5(3) . . . . ?
O2 C51 C56 C55 -178.5(3) . . . . ?
C52 C51 C56 C55 1.9(4) . . . . ?
O2 C51 C56 C58 0.8(4) . . . . ?
C52 C51 C56 C58 -178.7(3) . . . . ?
C53 C52 C57 C62 120.9(3) . . . . ?
C51 C52 C57 C62 -59.2(4) . . . . ?
C53 C52 C57 C61 1.9(5) . . . . ?
C51 C52 C57 C61 -178.2(3) . . . . ?
C53 C52 C57 C63 -117.4(3) . . . . ?
C51 C52 C57 C63 62.6(4) . . . . ?
C55 C56 C58 C64 116.5(3) . . . . ?
C51 C56 C58 C64 -62.8(4) . . . . ?
C55 C56 C58 C66 -121.6(3) . . . . ?
C51 C56 C58 C66 59.1(4) . . . . ?
C55 C56 C58 C65 -3.2(4) . . . . ?
C51 C56 C58 C65 177.4(3) . . . . ?
C74 O7 C71 C72 40.4(7) . . . . ?
O7 C71 C72 C73 -29.7(7) . . . . ?
C71 C72 C73 C74 8.7(7) . . . . ?
C71 O7 C74 C73 -33.4(7) . . . . ?
C72 C73 C74 O7 15.5(8) . . . . ?
C84 O81 C81 C82 9.7(13) . . . . ?
O81 C81 C82 C83 -38.9(14) . . . . ?
C81 C82 C83 C84 53.4(15) . . . . ?
C81 O81 C84 C83 24.5(11) . . . . ?
C82 C83 C84 O81 -49.2(14) . . . . ?
C88 O82 C85 C86 -20(2) . . . . ?
O82 C85 C86 C87 -21(2) . . . . ?
C85 C86 C87 C88 49.7(15) . . . . ?
C85 O82 C88 C87 50(2) . . . . ?
C86 C87 C88 O82 -57.9(14) . . . . ?
C91 C92 C93 C93 -170.5(13) . . . 3_765 ?

_diffrn_measured_fraction_theta_max 1.000
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         0.850
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.064
####################################################################### 
# 
# 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_a_sq
_database_code_depnum_ccdc_archive 'CCDC 1545650'
_audit_update_record             
;
2017-04-22 deposited with the CCDC.
2017-08-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C46 H76 Mg2 O10'
_chemical_formula_sum            'C46 H76 Mg2 O10'
_chemical_formula_weight         837.68

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'
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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   22.1915(12)
_cell_length_b                   9.8778(6)
_cell_length_c                   26.2892(15)
_cell_angle_alpha                90
_cell_angle_beta                 91.322(1)
_cell_angle_gamma                90
_cell_volume                     5761.1(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9907
_cell_measurement_theta_min      2.203
_cell_measurement_theta_max      27.246

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.966
_exptl_crystal_F_000             1824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.085
_shelx_estimated_absorpt_T_min   0.975
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6685
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker SMART APEX II'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49247
_diffrn_reflns_av_unetI/netI     0.0284
_diffrn_reflns_av_R_equivalents  0.0315
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         0.918
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             11320
_reflns_number_gt                8362
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0929P)²+2.9686P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11320
_refine_ls_number_parameters     557
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0594
_refine_ls_wR_factor_ref         0.1757
_refine_ls_wR_factor_gt          0.1627
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.044
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.68175(3) 0.48598(7) 0.58277(3) 0.02999(18) Uani 1 1 d . . . . .
Mg2 Mg 0.81620(3) 0.53492(7) 0.60108(3) 0.03322(19) Uani 1 1 d . . . . .
O1 O 0.62245(6) 0.61458(14) 0.59976(5) 0.0309(3) Uani 1 1 d . . . . .
O2 O 0.87116(7) 0.39147(15) 0.60888(6) 0.0379(4) Uani 1 1 d . . . . .
O3 O 0.63953(7) 0.39803(16) 0.51878(6) 0.0365(4) Uani 1 1 d . . . . .
C1 C 0.57485(10) 0.3783(3) 0.51665(9) 0.0424(6) Uani 1 1 d . . . . .
H1A H 0.5541 0.4532 0.5341 0.051 Uiso 1 1 calc R U . . .
H1B H 0.5639 0.2918 0.5331 0.051 Uiso 1 1 calc R U . . .
C2 C 0.55722(12) 0.3758(3) 0.46045(10) 0.0533(7) Uani 1 1 d . . . . .
H2A H 0.5218 0.3168 0.4539 0.064 Uiso 1 1 calc R U . . .
H2B H 0.5483 0.4679 0.4475 0.064 Uiso 1 1 calc R U . . .
C3 C 0.61282(13) 0.3187(3) 0.43719(10) 0.0536(7) Uani 1 1 d . . . . .
H3A H 0.6131 0.2187 0.4392 0.064 Uiso 1 1 calc R U . . .
H3B H 0.6156 0.3462 0.4011 0.064 Uiso 1 1 calc R U . . .
C4 C 0.66253(12) 0.3772(3) 0.46807(10) 0.0516(7) Uani 1 1 d . . . . .
H4A H 0.6974 0.3147 0.4693 0.062 Uiso 1 1 calc R U . . .
H4B H 0.6756 0.4643 0.4533 0.062 Uiso 1 1 calc R U . . .
O4 O 0.82529(7) 0.70416(16) 0.64765(7) 0.0433(4) Uani 1 1 d . . . . .
C5 C 0.79124(14) 0.7213(3) 0.69373(12) 0.0637(8) Uani 1 1 d D . . . .
H5C H 0.8095 0.6737 0.7234 0.076 Uiso 0.28 1 calc R U P A 2
H5D H 0.7483 0.6958 0.6893 0.076 Uiso 0.28 1 calc R U P A 2
H5A H 0.7935 0.6382 0.7147 0.076 Uiso 0.72 1 calc R U P B 1
H5B H 0.7484 0.7400 0.6851 0.076 Uiso 0.72 1 calc R U P B 1
C6A C 0.8185(2) 0.8376(5) 0.7220(2) 0.0659(12) Uani 0.72 1 d D U P C 1
H6AA H 0.8532 0.8089 0.7437 0.079 Uiso 0.72 1 calc R U P C 1
H6AB H 0.7886 0.8843 0.7431 0.079 Uiso 0.72 1 calc R U P C 1
C7A C 0.8380(3) 0.9249(7) 0.6784(3) 0.0641(16) Uani 0.72 1 d D U P C 1
H7AA H 0.8712 0.9861 0.6893 0.077 Uiso 0.72 1 calc R U P C 1
H7AB H 0.8040 0.9802 0.6650 0.077 Uiso 0.72 1 calc R U P C 1
C6B C 0.8011(6) 0.8767(13) 0.6956(5) 0.069(2) Uani 0.28 1 d D U P C 2
H6BA H 0.7707 0.9205 0.6729 0.083 Uiso 0.28 1 calc R U P C 2
H6BB H 0.7941 0.9086 0.7307 0.083 Uiso 0.28 1 calc R U P C 2
C7B C 0.8624(6) 0.922(2) 0.6803(7) 0.059(3) Uani 0.28 1 d D U P C 2
H7BA H 0.8642 1.0174 0.6694 0.071 Uiso 0.28 1 calc R U P C 2
H7BB H 0.8946 0.9009 0.7058 0.071 Uiso 0.28 1 calc R U P C 2
C8 C 0.85917(15) 0.8261(3) 0.63833(13) 0.0644(8) Uani 1 1 d D . . . .
H8C H 0.8409 0.8725 0.6084 0.077 Uiso 0.28 1 calc R U P C 2
H8D H 0.9007 0.8002 0.6295 0.077 Uiso 0.28 1 calc R U P C 2
H8A H 0.8504 0.8612 0.6037 0.077 Uiso 0.72 1 calc R U P C 1
H8B H 0.9030 0.8092 0.6422 0.077 Uiso 0.72 1 calc R U P C 1
O11 O 0.74506(6) 0.47547(16) 0.63855(6) 0.0350(4) Uani 1 1 d . . . . .
O12 O 0.65722(7) 0.30176(15) 0.62034(6) 0.0360(4) Uani 1 1 d . . . . .
O13 O 0.67973(8) 0.17743(17) 0.68960(6) 0.0438(4) Uani 1 1 d . . . . .
O21 O 0.75396(7) 0.54434(17) 0.54497(6) 0.0376(4) Uani 1 1 d . . . . .
O22 O 0.86447(7) 0.64379(17) 0.54512(7) 0.0419(4) Uani 1 1 d . . . . .
O23 O 0.85805(8) 0.69929(19) 0.46301(7) 0.0532(5) Uani 1 1 d . . . . .
C11 C 0.73999(11) 0.3695(2) 0.67346(9) 0.0400(5) Uani 1 1 d . . . . .
H11A H 0.7336 0.4064 0.7079 0.048 Uiso 1 1 calc R U . . .
H11B H 0.7776 0.3155 0.6744 0.048 Uiso 1 1 calc R U . . .
C12 C 0.68735(10) 0.2807(2) 0.65758(9) 0.0337(5) Uani 1 1 d . . . . .
C13 C 0.62995(11) 0.0866(2) 0.67755(9) 0.0409(5) Uani 1 1 d . . . . .
H13A H 0.6294 0.0638 0.6409 0.049 Uiso 1 1 calc R U . . .
H13B H 0.5912 0.1302 0.6856 0.049 Uiso 1 1 calc R U . . .
C14 C 0.63882(14) -0.0385(3) 0.70879(12) 0.0573(7) Uani 1 1 d . . . . .
H14A H 0.6044 -0.0993 0.7033 0.086 Uiso 1 1 calc R U . . .
H14B H 0.6421 -0.0140 0.7449 0.086 Uiso 1 1 calc R U . . .
H14C H 0.6758 -0.0843 0.6987 0.086 Uiso 1 1 calc R U . . .
C21 C 0.77297(11) 0.5993(3) 0.49949(9) 0.0408(5) Uani 1 1 d . . . . .
H21A H 0.7462 0.6752 0.4893 0.049 Uiso 1 1 calc R U . . .
H21B H 0.7707 0.5297 0.4724 0.049 Uiso 1 1 calc R U . . .
C22 C 0.83682(11) 0.6497(2) 0.50548(10) 0.0390(5) Uani 1 1 d . . . . .
C23 C 0.92230(13) 0.7352(3) 0.46336(12) 0.0629(8) Uani 1 1 d . . . . .
H23A H 0.9303 0.7971 0.4347 0.076 Uiso 1 1 calc R U . . .
H23B H 0.9331 0.7827 0.4954 0.076 Uiso 1 1 calc R U . . .
C24 C 0.95871(16) 0.6142(4) 0.4588(2) 0.1044(15) Uani 1 1 d . . . . .
H24A H 1.0012 0.6397 0.4562 0.157 Uiso 1 1 calc R U . . .
H24B H 0.9459 0.5640 0.4283 0.157 Uiso 1 1 calc R U . . .
H24C H 0.9536 0.5572 0.4889 0.157 Uiso 1 1 calc R U . . .
C31 C 0.58303(9) 0.7110(2) 0.60930(8) 0.0284(4) Uani 1 1 d . . . . .
C32 C 0.54084(10) 0.6974(2) 0.64924(8) 0.0322(5) Uani 1 1 d . . . . .
C33 C 0.49789(10) 0.7978(2) 0.65599(8) 0.0374(5) Uani 1 1 d . . . . .
H33 H 0.4695 0.7864 0.6822 0.045 Uiso 1 1 calc R U . . .
C34 C 0.49441(11) 0.9137(2) 0.62642(9) 0.0379(5) Uani 1 1 d . . . . .
C35 C 0.53646(10) 0.9287(2) 0.58895(9) 0.0366(5) Uani 1 1 d . . . . .
H35 H 0.5350 1.0081 0.5686 0.044 Uiso 1 1 calc R U . . .
C36 C 0.58117(10) 0.8326(2) 0.57958(8) 0.0321(5) Uani 1 1 d . . . . .
C37 C 0.54206(11) 0.5729(2) 0.68484(9) 0.0391(5) Uani 1 1 d . . . . .
C38 C 0.62723(11) 0.8587(2) 0.53812(9) 0.0366(5) Uani 1 1 d . . . . .
C39 C 0.44600(13) 1.0196(3) 0.63396(11) 0.0554(7) Uani 1 1 d . . . . .
H39A H 0.4649 1.1067 0.6422 0.083 Uiso 1 1 calc R U . . .
H39B H 0.4202 0.9919 0.6619 0.083 Uiso 1 1 calc R U . . .
H39C H 0.4215 1.0287 0.6026 0.083 Uiso 1 1 calc R U . . .
C41 C 0.49582(13) 0.5836(3) 0.72717(10) 0.0566(7) Uani 1 1 d . . . . .
H41A H 0.4551 0.5875 0.7120 0.085 Uiso 1 1 calc R U . . .
H41B H 0.5035 0.6660 0.7471 0.085 Uiso 1 1 calc R U . . .
H41C H 0.4993 0.5044 0.7495 0.085 Uiso 1 1 calc R U . . .
C42 C 0.60441(12) 0.5597(3) 0.71124(10) 0.0467(6) Uani 1 1 d . . . . .
H42A H 0.6062 0.4752 0.7307 0.070 Uiso 1 1 calc R U . . .
H42B H 0.6110 0.6366 0.7343 0.070 Uiso 1 1 calc R U . . .
H42C H 0.6357 0.5592 0.6855 0.070 Uiso 1 1 calc R U . . .
C43 C 0.52678(11) 0.4436(2) 0.65460(10) 0.0435(6) Uani 1 1 d . . . . .
H43A H 0.4865 0.4523 0.6388 0.065 Uiso 1 1 calc R U . . .
H43B H 0.5276 0.3656 0.6776 0.065 Uiso 1 1 calc R U . . .
H43C H 0.5565 0.4306 0.6281 0.065 Uiso 1 1 calc R U . . .
C44 C 0.61896(13) 0.9987(3) 0.51294(11) 0.0508(7) Uani 1 1 d . . . . .
H44A H 0.6236 1.0696 0.5388 0.076 Uiso 1 1 calc R U . . .
H44B H 0.5786 1.0045 0.4971 0.076 Uiso 1 1 calc R U . . .
H44C H 0.6494 1.0110 0.4869 0.076 Uiso 1 1 calc R U . . .
C45 C 0.69158(11) 0.8575(3) 0.56117(10) 0.0443(6) Uani 1 1 d . . . . .
H45A H 0.7000 0.7685 0.5762 0.066 Uiso 1 1 calc R U . . .
H45B H 0.6952 0.9273 0.5875 0.066 Uiso 1 1 calc R U . . .
H45C H 0.7205 0.8757 0.5344 0.066 Uiso 1 1 calc R U . . .
C46 C 0.61959(11) 0.7524(2) 0.49536(9) 0.0411(5) Uani 1 1 d . . . . .
H46A H 0.6269 0.6618 0.5094 0.062 Uiso 1 1 calc R U . . .
H46B H 0.6485 0.7708 0.4686 0.062 Uiso 1 1 calc R U . . .
H46C H 0.5785 0.7572 0.4810 0.062 Uiso 1 1 calc R U . . .
C51 C 0.90813(10) 0.2871(2) 0.61317(9) 0.0341(5) Uani 1 1 d . . . . .
C52 C 0.90374(10) 0.1761(2) 0.57861(9) 0.0380(5) Uani 1 1 d . . . . .
C53 C 0.94464(11) 0.0700(2) 0.58393(10) 0.0420(6) Uani 1 1 d . . . . .
H53 H 0.9421 -0.0025 0.5603 0.050 Uiso 1 1 calc R U . . .
C54 C 0.98883(11) 0.0647(2) 0.62189(10) 0.0429(6) Uani 1 1 d . . . . .
C55 C 0.99245(10) 0.1730(2) 0.65528(10) 0.0414(6) Uani 1 1 d . . . . .
H55 H 1.0225 0.1712 0.6816 0.050 Uiso 1 1 calc R U . . .
C56 C 0.95410(10) 0.2845(2) 0.65204(9) 0.0368(5) Uani 1 1 d . . . . .
C57 C 0.85494(12) 0.1736(2) 0.53596(10) 0.0454(6) Uani 1 1 d . . . . .
C58 C 0.96141(11) 0.4042(3) 0.68966(10) 0.0449(6) Uani 1 1 d . . . . .
C59 C 1.03164(13) -0.0540(3) 0.62663(13) 0.0580(7) Uani 1 1 d . . . . .
H59A H 1.0705 -0.0229 0.6408 0.087 Uiso 1 1 calc R U . . .
H59B H 1.0376 -0.0937 0.5930 0.087 Uiso 1 1 calc R U . . .
H59C H 1.0146 -0.1223 0.6492 0.087 Uiso 1 1 calc R U . . .
C61 C 1.01402(14) 0.3819(3) 0.72820(12) 0.0647(8) Uani 1 1 d . . . . .
H61A H 1.0060 0.3014 0.7488 0.097 Uiso 1 1 calc R U . . .
H61B H 1.0179 0.4612 0.7505 0.097 Uiso 1 1 calc R U . . .
H61C H 1.0515 0.3691 0.7098 0.097 Uiso 1 1 calc R U . . .
C62 C 0.90423(13) 0.4208(3) 0.72094(11) 0.0596(7) Uani 1 1 d . . . . .
H62A H 0.8982 0.3394 0.7415 0.089 Uiso 1 1 calc R U . . .
H62B H 0.8694 0.4338 0.6979 0.089 Uiso 1 1 calc R U . . .
H62C H 0.9087 0.4997 0.7433 0.089 Uiso 1 1 calc R U . . .
C63 C 0.97477(12) 0.5357(3) 0.66127(11) 0.0519(7) Uani 1 1 d . . . . .
H63A H 0.9435 0.5510 0.6350 0.078 Uiso 1 1 calc R U . . .
H63B H 1.0141 0.5287 0.6453 0.078 Uiso 1 1 calc R U . . .
H63C H 0.9752 0.6115 0.6853 0.078 Uiso 1 1 calc R U . . .
C64 C 0.85673(16) 0.0443(3) 0.50375(12) 0.0647(8) Uani 1 1 d . . . . .
H64A H 0.8490 -0.0344 0.5254 0.097 Uiso 1 1 calc R U . . .
H64B H 0.8965 0.0352 0.4887 0.097 Uiso 1 1 calc R U . . .
H64C H 0.8258 0.0493 0.4766 0.097 Uiso 1 1 calc R U . . .
C65 C 0.86499(14) 0.2925(3) 0.49898(10) 0.0534(7) Uani 1 1 d . . . . .
H65A H 0.8683 0.3772 0.5183 0.080 Uiso 1 1 calc R U . . .
H65B H 0.8308 0.2984 0.4748 0.080 Uiso 1 1 calc R U . . .
H65C H 0.9022 0.2774 0.4804 0.080 Uiso 1 1 calc R U . . .
C66 C 0.79198(12) 0.1818(3) 0.55858(11) 0.0529(7) Uani 1 1 d . . . . .
H66A H 0.7856 0.1036 0.5807 0.079 Uiso 1 1 calc R U . . .
H66B H 0.7615 0.1818 0.5310 0.079 Uiso 1 1 calc R U . . .
H66C H 0.7886 0.2653 0.5784 0.079 Uiso 1 1 calc R U . . .


_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
Mg1 O1 1.8899(16) . ?
Mg1 O21 1.9903(16) . ?
Mg1 O11 2.0101(16) . ?
Mg1 O3 2.0952(16) . ?
Mg1 O12 2.1467(17) . ?
Mg2 O2 1.8777(17) . ?
Mg2 O11 1.9695(16) . ?
Mg2 O21 1.9994(16) . ?
Mg2 O4 2.0792(18) . ?
Mg2 O22 2.1309(17) . ?
O1 C31 1.321(2) . ?
O2 C51 1.321(3) . ?
O3 C1 1.448(3) . ?
O3 C4 1.453(3) . ?
C1 C2 1.520(3) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.500(4) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.472(4) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
O4 C8 1.444(3) . ?
O4 C5 1.452(3) . ?
C5 C6A 1.489(5) . ?
C5 C6B 1.551(12) . ?
C5 H5C 0.9900 . ?
C5 H5D 0.9900 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6A C7A 1.506(8) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C7A C8 1.518(7) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 0.9900 . ?
C6B C7B 1.495(15) . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C7B C8 1.451(16) . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
C8 H8C 0.9900 . ?
C8 H8D 0.9900 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
O11 C11 1.398(3) . ?
O12 C12 1.191(3) . ?
O13 C12 1.335(3) . ?
O13 C13 1.453(3) . ?
O21 C21 1.388(3) . ?
O22 C22 1.199(3) . ?
O23 C22 1.317(3) . ?
O23 C23 1.469(3) . ?
C11 C12 1.512(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C13 C14 1.494(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C21 C22 1.507(3) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C23 C24 1.449(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C31 C32 1.429(3) . ?
C31 C36 1.433(3) . ?
C32 C33 1.390(3) . ?
C32 C37 1.546(3) . ?
C33 C34 1.385(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.380(3) . ?
C34 C39 1.516(3) . ?
C35 C36 1.399(3) . ?
C35 H35 0.9500 . ?
C36 C38 1.533(3) . ?
C37 C41 1.535(3) . ?
C37 C43 1.538(4) . ?
C37 C42 1.539(3) . ?
C38 C45 1.539(3) . ?
C38 C44 1.542(3) . ?
C38 C46 1.545(3) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C51 C52 1.426(3) . ?
C51 C56 1.427(3) . ?
C52 C53 1.391(3) . ?
C52 C57 1.541(3) . ?
C53 C54 1.384(4) . ?
C53 H53 0.9500 . ?
C54 C55 1.385(4) . ?
C54 C59 1.512(3) . ?
C55 C56 1.393(3) . ?
C55 H55 0.9500 . ?
C56 C58 1.547(3) . ?
C57 C66 1.533(4) . ?
C57 C64 1.534(4) . ?
C57 C65 1.544(3) . ?
C58 C63 1.530(4) . ?
C58 C62 1.537(4) . ?
C58 C61 1.544(4) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 H63A 0.9800 . ?
C63 H63B 0.9800 . ?
C63 H63C 0.9800 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mg1 O21 119.76(7) . . ?
O1 Mg1 O11 109.94(7) . . ?
O21 Mg1 O11 79.74(6) . . ?
O1 Mg1 O3 99.65(7) . . ?
O21 Mg1 O3 93.98(7) . . ?
O11 Mg1 O3 148.92(7) . . ?
O1 Mg1 O12 106.00(7) . . ?
O21 Mg1 O12 133.70(7) . . ?
O11 Mg1 O12 78.52(6) . . ?
O3 Mg1 O12 84.52(7) . . ?
O2 Mg2 O11 104.26(7) . . ?
O2 Mg2 O21 123.48(8) . . ?
O11 Mg2 O21 80.50(6) . . ?
O2 Mg2 O4 119.24(8) . . ?
O11 Mg2 O4 90.76(7) . . ?
O21 Mg2 O4 116.93(8) . . ?
O2 Mg2 O22 96.93(7) . . ?
O11 Mg2 O22 156.53(7) . . ?
O21 Mg2 O22 79.45(7) . . ?
O4 Mg2 O22 87.55(7) . . ?
C31 O1 Mg1 175.64(14) . . ?
C51 O2 Mg2 177.44(15) . . ?
C1 O3 C4 108.32(17) . . ?
C1 O3 Mg1 120.74(13) . . ?
C4 O3 Mg1 129.45(14) . . ?
O3 C1 C2 105.80(19) . . ?
O3 C1 H1A 110.6 . . ?
C2 C1 H1A 110.6 . . ?
O3 C1 H1B 110.6 . . ?
C2 C1 H1B 110.6 . . ?
H1A C1 H1B 108.7 . . ?
C3 C2 C1 101.9(2) . . ?
C3 C2 H2A 111.4 . . ?
C1 C2 H2A 111.4 . . ?
C3 C2 H2B 111.4 . . ?
C1 C2 H2B 111.4 . . ?
H2A C2 H2B 109.2 . . ?
C4 C3 C2 103.9(2) . . ?
C4 C3 H3A 111.0 . . ?
C2 C3 H3A 111.0 . . ?
C4 C3 H3B 111.0 . . ?
C2 C3 H3B 111.0 . . ?
H3A C3 H3B 109.0 . . ?
O3 C4 C3 106.7(2) . . ?
O3 C4 H4A 110.4 . . ?
C3 C4 H4A 110.4 . . ?
O3 C4 H4B 110.4 . . ?
C3 C4 H4B 110.4 . . ?
H4A C4 H4B 108.6 . . ?
C8 O4 C5 109.1(2) . . ?
C8 O4 Mg2 127.93(17) . . ?
C5 O4 Mg2 122.66(15) . . ?
O4 C5 C6A 107.0(3) . . ?
O4 C5 C6B 93.8(5) . . ?
O4 C5 H5C 113.0 . . ?
C6B C5 H5C 113.0 . . ?
O4 C5 H5D 113.0 . . ?
C6B C5 H5D 113.0 . . ?
H5C C5 H5D 110.4 . . ?
O4 C5 H5A 110.3 . . ?
C6A C5 H5A 110.3 . . ?
O4 C5 H5B 110.3 . . ?
C6A C5 H5B 110.3 . . ?
H5A C5 H5B 108.6 . . ?
C5 C6A C7A 100.6(4) . . ?
C5 C6A H6AA 111.7 . . ?
C7A C6A H6AA 111.7 . . ?
C5 C6A H6AB 111.7 . . ?
C7A C6A H6AB 111.7 . . ?
H6AA C6A H6AB 109.4 . . ?
C6A C7A C8 105.0(5) . . ?
C6A C7A H7AA 110.7 . . ?
C8 C7A H7AA 110.7 . . ?
C6A C7A H7AB 110.7 . . ?
C8 C7A H7AB 110.7 . . ?
H7AA C7A H7AB 108.8 . . ?
C7B C6B C5 114.4(12) . . ?
C7B C6B H6BA 108.7 . . ?
C5 C6B H6BA 108.7 . . ?
C7B C6B H6BB 108.7 . . ?
C5 C6B H6BB 108.7 . . ?
H6BA C6B H6BB 107.6 . . ?
C8 C7B C6B 89.0(9) . . ?
C8 C7B H7BA 113.8 . . ?
C6B C7B H7BA 113.8 . . ?
C8 C7B H7BB 113.8 . . ?
C6B C7B H7BB 113.8 . . ?
H7BA C7B H7BB 111.0 . . ?
O4 C8 C7B 115.5(8) . . ?
O4 C8 C7A 104.4(3) . . ?
O4 C8 H8C 108.4 . . ?
C7B C8 H8C 108.4 . . ?
O4 C8 H8D 108.4 . . ?
C7B C8 H8D 108.4 . . ?
H8C C8 H8D 107.5 . . ?
O4 C8 H8A 110.9 . . ?
C7A C8 H8A 110.9 . . ?
O4 C8 H8B 110.9 . . ?
C7A C8 H8B 110.9 . . ?
H8A C8 H8B 108.9 . . ?
C11 O11 Mg2 128.98(14) . . ?
C11 O11 Mg1 116.87(13) . . ?
Mg2 O11 Mg1 100.05(7) . . ?
C12 O12 Mg1 112.52(14) . . ?
C12 O13 C13 116.16(18) . . ?
C21 O21 Mg1 143.88(14) . . ?
C21 O21 Mg2 115.81(13) . . ?
Mg1 O21 Mg2 99.71(7) . . ?
C22 O22 Mg2 111.67(14) . . ?
C22 O23 C23 116.8(2) . . ?
O11 C11 C12 109.06(18) . . ?
O11 C11 H11A 109.9 . . ?
C12 C11 H11A 109.9 . . ?
O11 C11 H11B 109.9 . . ?
C12 C11 H11B 109.9 . . ?
H11A C11 H11B 108.3 . . ?
O12 C12 O13 125.1(2) . . ?
O12 C12 C11 122.7(2) . . ?
O13 C12 C11 112.17(19) . . ?
O13 C13 C14 107.5(2) . . ?
O13 C13 H13A 110.2 . . ?
C14 C13 H13A 110.2 . . ?
O13 C13 H13B 110.2 . . ?
C14 C13 H13B 110.2 . . ?
H13A C13 H13B 108.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O21 C21 C22 110.06(19) . . ?
O21 C21 H21A 109.6 . . ?
C22 C21 H21A 109.6 . . ?
O21 C21 H21B 109.6 . . ?
C22 C21 H21B 109.6 . . ?
H21A C21 H21B 108.2 . . ?
O22 C22 O23 124.7(2) . . ?
O22 C22 C21 122.4(2) . . ?
O23 C22 C21 112.9(2) . . ?
C24 C23 O23 110.1(3) . . ?
C24 C23 H23A 109.6 . . ?
O23 C23 H23A 109.6 . . ?
C24 C23 H23B 109.6 . . ?
O23 C23 H23B 109.6 . . ?
H23A C23 H23B 108.2 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
O1 C31 C32 121.29(19) . . ?
O1 C31 C36 120.78(19) . . ?
C32 C31 C36 117.94(19) . . ?
C33 C32 C31 119.3(2) . . ?
C33 C32 C37 119.5(2) . . ?
C31 C32 C37 121.15(19) . . ?
C34 C33 C32 123.2(2) . . ?
C34 C33 H33 118.4 . . ?
C32 C33 H33 118.4 . . ?
C35 C34 C33 117.4(2) . . ?
C35 C34 C39 120.8(2) . . ?
C33 C34 C39 121.8(2) . . ?
C34 C35 C36 123.1(2) . . ?
C34 C35 H35 118.4 . . ?
C36 C35 H35 118.4 . . ?
C35 C36 C31 119.0(2) . . ?
C35 C36 C38 119.9(2) . . ?
C31 C36 C38 121.16(19) . . ?
C41 C37 C43 106.8(2) . . ?
C41 C37 C42 106.7(2) . . ?
C43 C37 C42 110.4(2) . . ?
C41 C37 C32 112.4(2) . . ?
C43 C37 C32 110.32(18) . . ?
C42 C37 C32 110.06(19) . . ?
C36 C38 C45 110.29(19) . . ?
C36 C38 C44 112.4(2) . . ?
C45 C38 C44 106.05(19) . . ?
C36 C38 C46 109.82(18) . . ?
C45 C38 C46 111.5(2) . . ?
C44 C38 C46 106.7(2) . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C37 C42 H42A 109.5 . . ?
C37 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C37 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C37 C43 H43A 109.5 . . ?
C37 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C37 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C38 C44 H44A 109.5 . . ?
C38 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C38 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C38 C45 H45A 109.5 . . ?
C38 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C38 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C38 C46 H46A 109.5 . . ?
C38 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C38 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O2 C51 C52 120.8(2) . . ?
O2 C51 C56 120.5(2) . . ?
C52 C51 C56 118.7(2) . . ?
C53 C52 C51 118.7(2) . . ?
C53 C52 C57 120.4(2) . . ?
C51 C52 C57 120.9(2) . . ?
C54 C53 C52 123.4(2) . . ?
C54 C53 H53 118.3 . . ?
C52 C53 H53 118.3 . . ?
C53 C54 C55 117.2(2) . . ?
C53 C54 C59 121.5(2) . . ?
C55 C54 C59 121.3(2) . . ?
C54 C55 C56 123.1(2) . . ?
C54 C55 H55 118.5 . . ?
C56 C55 H55 118.5 . . ?
C55 C56 C51 118.9(2) . . ?
C55 C56 C58 120.7(2) . . ?
C51 C56 C58 120.4(2) . . ?
C66 C57 C64 107.1(2) . . ?
C66 C57 C52 110.4(2) . . ?
C64 C57 C52 112.9(2) . . ?
C66 C57 C65 110.5(2) . . ?
C64 C57 C65 106.3(2) . . ?
C52 C57 C65 109.66(19) . . ?
C63 C58 C62 110.0(2) . . ?
C63 C58 C61 106.8(2) . . ?
C62 C58 C61 106.6(2) . . ?
C63 C58 C56 110.8(2) . . ?
C62 C58 C56 110.4(2) . . ?
C61 C58 C56 112.2(2) . . ?
C54 C59 H59A 109.5 . . ?
C54 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C54 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C61 H61A 109.5 . . ?
C58 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C58 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C58 C62 H62A 109.5 . . ?
C58 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C58 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C58 C63 H63A 109.5 . . ?
C58 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C58 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C57 C64 H64A 109.5 . . ?
C57 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C57 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C57 C65 H65A 109.5 . . ?
C57 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C57 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C57 C66 H66A 109.5 . . ?
C57 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C57 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?

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
C4 O3 C1 C2 -12.5(3) . . . . ?
Mg1 O3 C1 C2 154.80(17) . . . . ?
O3 C1 C2 C3 30.2(3) . . . . ?
C1 C2 C3 C4 -36.4(3) . . . . ?
C1 O3 C4 C3 -10.8(3) . . . . ?
Mg1 O3 C4 C3 -176.64(16) . . . . ?
C2 C3 C4 O3 29.9(3) . . . . ?
C8 O4 C5 C6A -17.4(4) . . . . ?
Mg2 O4 C5 C6A 168.5(3) . . . . ?
C8 O4 C5 C6B 13.8(6) . . . . ?
Mg2 O4 C5 C6B -160.2(6) . . . . ?
O4 C5 C6A C7A 33.3(5) . . . . ?
C5 C6A C7A C8 -36.7(5) . . . . ?
O4 C5 C6B C7B -38.4(12) . . . . ?
C5 C6B C7B C8 43.1(15) . . . . ?
C5 O4 C8 C7B 12.6(9) . . . . ?
Mg2 O4 C8 C7B -173.7(9) . . . . ?
C5 O4 C8 C7A -6.3(4) . . . . ?
Mg2 O4 C8 C7A 167.3(3) . . . . ?
C6B C7B C8 O4 -31.9(14) . . . . ?
C6A C7A C8 O4 27.3(5) . . . . ?
Mg2 O11 C11 C12 -128.02(17) . . . . ?
Mg1 O11 C11 C12 3.4(2) . . . . ?
Mg1 O12 C12 O13 176.25(17) . . . . ?
Mg1 O12 C12 C11 -4.6(3) . . . . ?
C13 O13 C12 O12 -1.0(3) . . . . ?
C13 O13 C12 C11 179.8(2) . . . . ?
C13 O13 C12 Mg1 13.3(9) . . . . ?
O11 C11 C12 O12 1.1(3) . . . . ?
O11 C11 C12 O13 -179.66(18) . . . . ?
O11 C11 C12 Mg1 -2.20(16) . . . . ?
C12 O13 C13 C14 165.4(2) . . . . ?
Mg1 O21 C21 C22 164.11(19) . . . . ?
Mg2 O21 C21 C22 -4.5(3) . . . . ?
Mg2 O22 C22 O23 -173.21(19) . . . . ?
Mg2 O22 C22 C21 6.6(3) . . . . ?
C23 O23 C22 O22 7.3(4) . . . . ?
C23 O23 C22 C21 -172.6(2) . . . . ?
C23 O23 C22 Mg2 -17.3(10) . . . . ?
O21 C21 C22 O22 -1.8(3) . . . . ?
O21 C21 C22 O23 178.0(2) . . . . ?
O21 C21 C22 Mg2 2.96(17) . . . . ?
C22 O23 C23 C24 77.5(4) . . . . ?
O1 C31 C32 C33 -176.23(19) . . . . ?
C36 C31 C32 C33 3.5(3) . . . . ?
O1 C31 C32 C37 3.5(3) . . . . ?
C36 C31 C32 C37 -176.76(19) . . . . ?
C31 C32 C33 C34 -1.5(3) . . . . ?
C37 C32 C33 C34 178.7(2) . . . . ?
C32 C33 C34 C35 -0.6(3) . . . . ?
C32 C33 C34 C39 178.5(2) . . . . ?
C33 C34 C35 C36 0.7(3) . . . . ?
C39 C34 C35 C36 -178.4(2) . . . . ?
C34 C35 C36 C31 1.4(3) . . . . ?
C34 C35 C36 C38 -178.4(2) . . . . ?
O1 C31 C36 C35 176.28(18) . . . . ?
C32 C31 C36 C35 -3.4(3) . . . . ?
O1 C31 C36 C38 -3.9(3) . . . . ?
C32 C31 C36 C38 176.38(19) . . . . ?
C33 C32 C37 C41 -4.2(3) . . . . ?
C31 C32 C37 C41 176.0(2) . . . . ?
C33 C32 C37 C43 114.9(2) . . . . ?
C31 C32 C37 C43 -64.9(3) . . . . ?
C33 C32 C37 C42 -123.0(2) . . . . ?
C31 C32 C37 C42 57.2(3) . . . . ?
C35 C36 C38 C45 121.0(2) . . . . ?
C31 C36 C38 C45 -58.8(3) . . . . ?
C35 C36 C38 C44 2.9(3) . . . . ?
C31 C36 C38 C44 -176.9(2) . . . . ?
C35 C36 C38 C46 -115.7(2) . . . . ?
C31 C36 C38 C46 64.5(3) . . . . ?
O2 C51 C52 C53 178.5(2) . . . . ?
C56 C51 C52 C53 -0.4(3) . . . . ?
O2 C51 C52 C57 -1.2(3) . . . . ?
C56 C51 C52 C57 179.9(2) . . . . ?
C51 C52 C53 C54 1.5(3) . . . . ?
C57 C52 C53 C54 -178.8(2) . . . . ?
C52 C53 C54 C55 -1.3(3) . . . . ?
C52 C53 C54 C59 179.0(2) . . . . ?
C53 C54 C55 C56 0.0(3) . . . . ?
C59 C54 C55 C56 179.6(2) . . . . ?
C54 C55 C56 C51 1.1(3) . . . . ?
C54 C55 C56 C58 -178.4(2) . . . . ?
O2 C51 C56 C55 -179.7(2) . . . . ?
C52 C51 C56 C55 -0.9(3) . . . . ?
O2 C51 C56 C58 -0.2(3) . . . . ?
C52 C51 C56 C58 178.7(2) . . . . ?
C53 C52 C57 C66 121.5(2) . . . . ?
C51 C52 C57 C66 -58.8(3) . . . . ?
C53 C52 C57 C64 1.8(3) . . . . ?
C51 C52 C57 C64 -178.6(2) . . . . ?
C53 C52 C57 C65 -116.5(2) . . . . ?
C51 C52 C57 C65 63.2(3) . . . . ?
C55 C56 C58 C63 119.4(2) . . . . ?
C51 C56 C58 C63 -60.2(3) . . . . ?
C55 C56 C58 C62 -118.5(2) . . . . ?
C51 C56 C58 C62 61.9(3) . . . . ?
C55 C56 C58 C61 0.1(3) . . . . ?
C51 C56 C58 C61 -179.4(2) . . . . ?

_refine_diff_density_max         0.606
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.050



