# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_test1
_database_code_depnum_ccdc_archive 'CCDC 1482748'
_audit_update_record             
;
2016-05-31 deposited with the CCDC.
2016-08-01 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C96 H353 B32 Mg16 O48'
_chemical_formula_weight         3011.64

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      cubic
_space_group_IT_number           205
_space_group_name_H-M_alt        'P a -3'
_space_group_name_Hall           '-P 2ac 2ab 3'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   27.2332(9)
_cell_length_b                   27.2332(9)
_cell_length_c                   27.2332(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     20197(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9916
_cell_measurement_theta_min      2.8105
_cell_measurement_theta_max      58.474

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.990
_exptl_crystal_F_000             6660
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.278
_exptl_crystal_size_mid          0.208
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    1.001
_shelx_estimated_absorpt_T_min   0.768
_shelx_estimated_absorpt_T_max   0.856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6228
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_source                   'INCOATEC I\mS micro--focus source'
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       'omega and phi scans'
_diffrn_detector_area_resol_mean 10.4167
_diffrn_reflns_number            49819
_diffrn_reflns_av_unetI/netI     0.0248
_diffrn_reflns_av_R_equivalents  0.0510
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.294
_diffrn_reflns_theta_max         58.951
_diffrn_reflns_theta_full        59.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5027
_reflns_number_gt                4220
_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.
 
 _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 V2013 (Bruker AXS Inc., 2013)'
_computing_cell_refinement       'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.34A (Bruker AXS Inc., 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    ?
_computing_publication_material  'APEX2 V2013 (Bruker AXS Inc., 2013)'

_refine_special_details          Twin
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1423P)²+10.2226P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5027
_refine_ls_number_parameters     542
_refine_ls_number_restraints     150
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0652
_refine_ls_wR_factor_ref         0.2162
_refine_ls_wR_factor_gt          0.1931
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_restrained_S_all      1.034
_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_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 0.24601(4) 0.48925(4) 0.24589(4) 0.0376(3) Uani 1 1 d . . . . .
C1 C 0.2057(3) 0.5550(3) 0.1615(3) 0.0547(17) Uani 0.55 1 d . . P A 1
H1A H 0.2208 0.5426 0.1313 0.082 Uiso 0.55 1 calc R U P A 1
H1B H 0.1988 0.5901 0.1580 0.082 Uiso 0.55 1 calc R U P A 1
H1C H 0.1750 0.5373 0.1677 0.082 Uiso 0.55 1 calc R U P A 1
O1 O 0.2384(2) 0.54767(16) 0.20156(17) 0.0444(11) Uani 0.55 1 d . . P A 1
C2 C 0.2814(3) 0.5789(3) 0.1984(3) 0.0624(19) Uani 0.55 1 d . . P A 1
H2A H 0.2722 0.6118 0.1861 0.075 Uiso 0.55 1 calc R U P A 1
H2B H 0.3058 0.5645 0.1757 0.075 Uiso 0.55 1 calc R U P A 1
C3 C 0.3023(3) 0.5827(2) 0.2482(3) 0.061(2) Uani 0.55 1 d . . P A 1
H3A H 0.3355 0.5973 0.2465 0.073 Uiso 0.55 1 calc R U P A 1
H3B H 0.2814 0.6044 0.2687 0.073 Uiso 0.55 1 calc R U P A 1
O2 O 0.3049(4) 0.5348(5) 0.2699(6) 0.039(2) Uani 0.55 1 d . . P A 1
C4 C 0.3290(3) 0.5344(3) 0.3164(3) 0.0574(18) Uani 0.55 1 d . . P A 1
H4A H 0.3112 0.5558 0.3393 0.086 Uiso 0.55 1 calc R U P A 1
H4B H 0.3627 0.5464 0.3125 0.086 Uiso 0.55 1 calc R U P A 1
H4C H 0.3296 0.5009 0.3293 0.086 Uiso 0.55 1 calc R U P A 1
C5 C 0.2197(4) 0.5900(3) 0.1893(4) 0.061(2) Uani 0.45 1 d . . P A 2
H5A H 0.1900 0.6083 0.1804 0.092 Uiso 0.45 1 calc R U P A 2
H5B H 0.2429 0.5908 0.1618 0.092 Uiso 0.45 1 calc R U P A 2
H5C H 0.2348 0.6051 0.2182 0.092 Uiso 0.45 1 calc R U P A 2
O3 O 0.2070(3) 0.54034(19) 0.2001(2) 0.0416(13) Uani 0.45 1 d . . P A 2
C6 C 0.1838(3) 0.5178(3) 0.1588(3) 0.055(2) Uani 0.45 1 d . . P A 2
H6A H 0.2081 0.5112 0.1326 0.066 Uiso 0.45 1 calc R U P A 2
H6B H 0.1580 0.5397 0.1453 0.066 Uiso 0.45 1 calc R U P A 2
C7 C 0.1609(3) 0.4693(3) 0.1771(3) 0.058(2) Uani 0.45 1 d . . P A 2
H7A H 0.1322 0.4759 0.1984 0.070 Uiso 0.45 1 calc R U P A 2
H7B H 0.1503 0.4487 0.1492 0.070 Uiso 0.45 1 calc R U P A 2
O4A O 0.19992(8) 0.44521(8) 0.20479(8) 0.0405(6) Uani 0.45 1 d . . P A 2
C8 C 0.1853(4) 0.3944(3) 0.2147(4) 0.067(3) Uani 0.45 1 d . . P A 2
H8A H 0.1846 0.3759 0.1839 0.100 Uiso 0.45 1 calc R U P A 2
H8B H 0.1525 0.3940 0.2296 0.100 Uiso 0.45 1 calc R U P A 2
H8C H 0.2089 0.3793 0.2373 0.100 Uiso 0.45 1 calc R U P A 2
C9 C 0.1501(2) 0.4352(2) 0.2137(3) 0.0528(16) Uani 0.55 1 d . . P A 3
H9A H 0.1470 0.4035 0.2305 0.079 Uiso 0.55 1 calc R U P A 3
H9B H 0.1323 0.4339 0.1824 0.079 Uiso 0.55 1 calc R U P A 3
H9C H 0.1361 0.4611 0.2344 0.079 Uiso 0.55 1 calc R U P A 3
O4B O 0.19992(8) 0.44521(8) 0.20479(8) 0.0405(6) Uani 0.55 1 d . . P A 3
C10 C 0.2243(2) 0.4067(2) 0.1769(2) 0.0436(14) Uani 0.55 1 d . . P A 3
H10A H 0.2036 0.3968 0.1487 0.052 Uiso 0.55 1 calc R U P A 3
H10B H 0.2297 0.3776 0.1979 0.052 Uiso 0.55 1 calc R U P A 3
C11 C 0.2720(3) 0.4260(2) 0.1591(2) 0.0396(14) Uani 0.55 1 d . . P A 3
H11A H 0.2923 0.3990 0.1457 0.047 Uiso 0.55 1 calc R U P A 3
H11B H 0.2666 0.4505 0.1328 0.047 Uiso 0.55 1 calc R U P A 3
O5 O 0.29637(18) 0.4486(2) 0.2005(2) 0.0379(11) Uani 0.55 1 d . . P A 3
C12 C 0.3480(2) 0.4590(3) 0.1904(3) 0.0557(18) Uani 0.55 1 d . . P A 3
H12A H 0.3505 0.4799 0.1612 0.084 Uiso 0.55 1 calc R U P A 3
H12B H 0.3656 0.4282 0.1846 0.084 Uiso 0.55 1 calc R U P A 3
H12C H 0.3625 0.4761 0.2186 0.084 Uiso 0.55 1 calc R U P A 3
C13 C 0.3071(4) 0.4417(4) 0.1647(5) 0.071(3) Uani 0.45 1 d . . P A 4
H13A H 0.3417 0.4326 0.1609 0.106 Uiso 0.45 1 calc R U P A 4
H13B H 0.2952 0.4568 0.1343 0.106 Uiso 0.45 1 calc R U P A 4
H13C H 0.2877 0.4123 0.1719 0.106 Uiso 0.45 1 calc R U P A 4
O6 O 0.3024(2) 0.4760(3) 0.2044(3) 0.0479(17) Uani 0.45 1 d . . P A 4
C14 C 0.3358(3) 0.5191(4) 0.2019(3) 0.062(2) Uani 0.45 1 d . . P A 4
H14A H 0.3689 0.5089 0.1907 0.075 Uiso 0.45 1 calc R U P A 4
H14B H 0.3229 0.5439 0.1786 0.075 Uiso 0.45 1 calc R U P A 4
C15 C 0.3383(5) 0.5399(4) 0.2521(4) 0.072(3) Uani 0.45 1 d . . P A 4
H15A H 0.3586 0.5185 0.2734 0.087 Uiso 0.45 1 calc R U P A 4
H15B H 0.3536 0.5729 0.2512 0.087 Uiso 0.45 1 calc R U P A 4
O7 O 0.2895(5) 0.5431(8) 0.2710(8) 0.045(3) Uani 0.45 1 d . . P A 4
C16 C 0.2913(4) 0.5694(4) 0.3168(4) 0.084(3) Uani 0.45 1 d . . P A 4
H16A H 0.3002 0.6037 0.3106 0.126 Uiso 0.45 1 calc R U P A 4
H16B H 0.3158 0.5543 0.3383 0.126 Uiso 0.45 1 calc R U P A 4
H16C H 0.2590 0.5681 0.3326 0.126 Uiso 0.45 1 calc R U P A 4
C17 C 0.1648(2) 0.55122(18) 0.30089(18) 0.0904(17) Uani 1 1 d . . . . .
H17A H 0.1759 0.5704 0.3293 0.136 Uiso 1 1 calc R U . . .
H17B H 0.1301 0.5426 0.3050 0.136 Uiso 1 1 calc R U . . .
H17C H 0.1688 0.5708 0.2709 0.136 Uiso 1 1 calc R U . . .
O8 O 0.19362(9) 0.50712(9) 0.29711(9) 0.0539(7) Uani 1 1 d . . . . .
C18 C 0.19352(18) 0.4775(2) 0.33904(16) 0.0897(16) Uani 1 1 d . . . . .
H18A H 0.1591 0.4691 0.3472 0.108 Uiso 1 1 calc R U . . .
H18B H 0.2070 0.4966 0.3668 0.108 Uiso 1 1 calc R U . . .
C19 C 0.22054(18) 0.43363(17) 0.33465(17) 0.0780(14) Uani 1 1 d . . . . .
H19A H 0.1983 0.4068 0.3242 0.094 Uiso 1 1 calc R U . . .
H19B H 0.2344 0.4247 0.3671 0.094 Uiso 1 1 calc R U . . .
O9 O 0.25952(9) 0.43843(9) 0.29983(8) 0.0474(6) Uani 1 1 d . . . . .
C20 C 0.29702(15) 0.40153(14) 0.30362(15) 0.0612(11) Uani 1 1 d . . . . .
H20A H 0.2830 0.3694 0.2956 0.092 Uiso 1 1 calc R U . . .
H20B H 0.3099 0.4010 0.3372 0.092 Uiso 1 1 calc R U . . .
H20C H 0.3237 0.4091 0.2806 0.092 Uiso 1 1 calc R U . . .
Mg2 Mg 0.00075(4) 0.25123(4) -0.00263(4) 0.0511(4) Uani 1 1 d . . . . .
B1 B -0.0517(3) 0.2955(3) 0.0534(3) 0.117(3) Uani 1 1 d D . . . .
H1B1 H -0.056(2) 0.3122(18) 0.0863(11) 0.175 Uiso 1 1 d D U . . .
H2B1 H -0.055(2) 0.2594(8) 0.0574(19) 0.175 Uiso 1 1 d D U . . .
H3B1 H -0.0758(15) 0.3083(19) 0.0293(15) 0.175 Uiso 1 1 d D U . . .
H4B1 H -0.0170(10) 0.304(2) 0.0415(19) 0.175 Uiso 1 1 d D U . . .
B2 B 0.04798(19) 0.30649(18) -0.05496(18) 0.0636(13) Uani 1 1 d D . . . .
H1B2 H 0.0579(12) 0.2719(7) -0.0538(13) 0.095 Uiso 1 1 d D U . . .
H2B2 H 0.0623(12) 0.3255(11) -0.0269(10) 0.095 Uiso 1 1 d D U . . .
H3B2 H 0.0577(12) 0.3220(12) -0.0867(9) 0.095 Uiso 1 1 d D U . . .
H4B2 H 0.0105(7) 0.3087(12) -0.0519(13) 0.095 Uiso 1 1 d D U . . .
B3 B -0.0486(2) 0.1966(2) -0.0538(2) 0.094(2) Uani 1 1 d D . . . .
H1B3 H -0.0122(8) 0.1986(17) -0.0610(17) 0.141 Uiso 1 1 d D U . . .
H2B3 H -0.0650(15) 0.1752(14) -0.0791(13) 0.141 Uiso 1 1 d D U . . .
H3B3 H -0.0634(15) 0.2299(9) -0.0532(16) 0.141 Uiso 1 1 d D U . . .
H4B3 H -0.0528(18) 0.1802(15) -0.0201(10) 0.141 Uiso 1 1 d D U . . .
B4A B 0.0578(4) 0.2136(5) 0.0558(4) 0.059(3) Uani 0.5 1 d D . P B 1
H1B4 H 0.059(2) 0.2500(9) 0.054(2) 0.088 Uiso 0.5 1 d D U P C 1
H2B4 H 0.057(2) 0.203(2) 0.0910(11) 0.088 Uiso 0.5 1 d D U P D 1
H3B4 H 0.0271(16) 0.202(2) 0.039(2) 0.088 Uiso 0.5 1 d D U P E 1
H4B4 H 0.0870(16) 0.199(2) 0.039(2) 0.088 Uiso 0.5 1 d D U P F 1
B4B B 0.0557(4) 0.1917(4) 0.0341(4) 0.054(3) Uani 0.5 1 d D . P B 2
H5B4 H 0.0761(19) 0.2188(15) 0.043(2) 0.081 Uiso 0.5 1 d D U P G 2
H6B4 H 0.047(2) 0.192(2) -0.0018(9) 0.081 Uiso 0.5 1 d D U P H 2
H7B4 H 0.0236(13) 0.192(2) 0.0532(19) 0.081 Uiso 0.5 1 d D U P I 2
H8B4 H 0.072(2) 0.1590(13) 0.041(2) 0.081 Uiso 0.5 1 d D U P J 2
Mg3 Mg 0.24327(4) 0.24327(4) 0.24327(4) 0.0454(5) Uani 1 3 d S T P . .
B5 B 0.1947(2) 0.1947(2) 0.1947(2) 0.133(6) Uani 1 3 d DS T P . .
H1B5 H 0.1737(5) 0.1737(5) 0.1737(5) 0.200 Uiso 1 3 d DS U P . .
H2B5 H 0.2298(9) 0.193(3) 0.183(2) 0.200 Uiso 0.33333 1 d D U P . .
H3B5 H 0.183(2) 0.2298(9) 0.193(3) 0.200 Uiso 0.33333 1 d D U P . .
H4B5 H 0.193(3) 0.183(2) 0.2298(9) 0.200 Uiso 0.33333 1 d D U P . .
B6 B 0.29669(19) 0.2935(2) 0.19121(17) 0.0666(13) Uani 1 1 d D . . . .
H1B6 H 0.2604(7) 0.2924(13) 0.1832(13) 0.100 Uiso 1 1 d D U . . .
H2B6 H 0.3162(11) 0.2819(12) 0.1628(10) 0.100 Uiso 1 1 d D U . . .
H3B6 H 0.3063(12) 0.3269(8) 0.2019(13) 0.100 Uiso 1 1 d D U . . .
H4B6 H 0.3023(13) 0.2695(11) 0.2202(10) 0.100 Uiso 1 1 d D U . . .
Mg5 Mg 0.0000 0.5000 0.0000 0.0499(7) Uani 1 6 d DS T P . .
C24 C 0.0499(6) 0.4425(7) 0.0881(6) 0.090(5) Uiso 0.33333 1 d D . P K -1
H24A H 0.0768 0.4646 0.0791 0.135 Uiso 0.33333 1 calc R U P K -1
H24B H 0.0625 0.4089 0.0916 0.135 Uiso 0.33333 1 calc R U P K -1
H24C H 0.0355 0.4532 0.1193 0.135 Uiso 0.33333 1 calc R U P K -1
O10B O 0.0120(6) 0.4435(4) 0.0494(5) 0.059(3) Uani 0.33333 1 d D . P K -1
C21 C -0.0338(10) 0.4120(10) 0.0391(10) 0.180 Uiso 0.33333 1 d D U P K -1
H21A H -0.0599 0.4242 0.0613 0.216 Uiso 0.33333 1 calc R U P K -1
H21B H -0.0257 0.3783 0.0502 0.216 Uiso 0.33333 1 calc R U P K -1
C22 C -0.0584(10) 0.4065(8) -0.0139(9) 0.146(9) Uiso 0.33333 1 d D . P K -1
H22A H -0.0442 0.3779 -0.0313 0.176 Uiso 0.33333 1 calc R U P K -1
H22B H -0.0942 0.4013 -0.0106 0.176 Uiso 0.33333 1 calc R U P K -1
O10C O -0.0487(4) 0.4523(4) -0.0423(4) 0.059(3) Uani 0.33333 1 d D . P K -1
C23 C -0.0876(6) 0.4656(7) -0.0700(6) 0.103(5) Uiso 0.33333 1 d D . P K -1
H23A H -0.0776 0.4912 -0.0932 0.155 Uiso 0.33333 1 calc R U P K -1
H23B H -0.1137 0.4782 -0.0487 0.155 Uiso 0.33333 1 calc R U P K -1
H23C H -0.0997 0.4370 -0.0882 0.155 Uiso 0.33333 1 calc R U P K -1
O10A O 0.0265(8) 0.4510(7) 0.0520(9) 0.042(4) Uani 0.16667 1 d D U P K -2
C24B C 0.0653(7) 0.4726(8) 0.0868(7) 0.047(5) Uiso 0.16667 1 d D . P K -2
H24D H 0.0697 0.5076 0.0796 0.071 Uiso 0.16667 1 calc R U P K -2
H24E H 0.0966 0.4554 0.0820 0.071 Uiso 0.16667 1 calc R U P K -2
H24F H 0.0545 0.4686 0.1208 0.071 Uiso 0.16667 1 calc R U P K -2
C21B C -0.0086(7) 0.4086(8) 0.0542(8) 0.052(6) Uiso 0.16667 1 d D . P K -2
H21C H -0.0188 0.4047 0.0889 0.063 Uiso 0.1667 1 calc R U P K -2
H21D H 0.0099 0.3786 0.0452 0.063 Uiso 0.1667 1 calc R U P K -2
C22B C -0.0557(7) 0.4091(8) 0.0230(8) 0.052(5) Uiso 0.16667 1 d D . P K -2
H22C H -0.0613 0.3770 0.0070 0.063 Uiso 0.16667 1 calc R U P K -2
H22D H -0.0848 0.4178 0.0430 0.063 Uiso 0.16667 1 calc R U P K -2
O10D O -0.0449(8) 0.4472(9) -0.0130(9) 0.042(4) Uani 0.16667 1 d D . P K -2
C23B C -0.0920(6) 0.4395(7) -0.0405(6) 0.033(4) Uiso 0.16667 1 d D . P K -2
H23D H -0.0918 0.4594 -0.0704 0.049 Uiso 0.16667 1 calc R U P K -2
H23E H -0.1197 0.4494 -0.0197 0.049 Uiso 0.16667 1 calc R U P K -2
H23F H -0.0953 0.4048 -0.0491 0.049 Uiso 0.16667 1 calc R U P K -2
Mg4 Mg 0.0000 0.0000 0.0000 0.0378(6) Uani 1 6 d S T P . .
C25A C -0.0325(8) 0.0554(7) 0.0989(8) 0.076(5) Uiso 0.25 1 d . . P L -1
O11A O -0.01547(18) 0.05030(17) 0.05217(17) 0.0551(12) Uani 0.66667 1 d . . P L
-1
C26A C 0.0146(6) 0.0901(5) 0.0548(5) 0.068(4) Uiso 0.3 1 d . . P L -1
C27A C 0.0590(10) 0.0844(10) 0.0385(10) 0.083(7) Uiso 0.2 1 d . . P L -1
C28A C 0.0581(7) 0.0838(8) -0.0572(7) 0.043(4) Uiso 0.2 1 d . . P L -1
O11B O 0.0479(3) 0.0486(3) -0.0437(3) 0.044(2) Uani 0.33333 1 d . . P L -1
C30X C -0.0677(6) 0.0294(7) 0.0868(6) 0.071(4) Uiso 0.275 1 d . . P L -1
C31X C 0.0869(6) 0.0312(6) -0.0675(6) 0.069(4) Uiso 0.275 1 d . . P L -1
C32X C 0.0123(8) 0.0543(7) 0.0937(7) 0.064(5) Uiso 0.225 1 d . . P L -1
C33X C 0.0885(6) 0.0605(6) -0.0475(6) 0.064(4) Uiso 0.275 1 d . . P L -1


_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 O6 1.940(6) . ?
Mg1 O7 2.00(2) . ?
Mg1 O1 2.008(4) . ?
Mg1 O9 2.051(2) . ?
Mg1 O8 2.054(2) . ?
Mg1 O4A 2.066(2) . ?
Mg1 O2 2.130(15) . ?
Mg1 O3 2.149(6) . ?
Mg1 O5 2.154(6) . ?
Mg1 C14 2.844(8) . ?
C1 O1 1.422(8) . ?
O1 C2 1.450(9) . ?
C2 C3 1.474(11) . ?
C3 O2 1.436(17) . ?
O2 C4 1.425(17) . ?
C5 O3 1.427(10) . ?
O3 C6 1.430(10) . ?
C6 C7 1.544(12) . ?
C7 O4A 1.459(8) . ?
O4A C8 1.465(8) . ?
C10 C11 1.484(9) . ?
C11 O5 1.445(8) . ?
O5 C12 1.460(8) . ?
C13 O6 1.433(13) . ?
O6 C14 1.489(11) . ?
C14 C15 1.482(14) . ?
C15 O7 1.430(16) . ?
O7 C16 1.44(2) . ?
C17 O8 1.438(5) . ?
O8 C18 1.399(5) . ?
C18 C19 1.407(6) . ?
C19 O9 1.430(5) . ?
O9 C20 1.436(4) . ?
Mg2 B1 2.413(6) . ?
Mg2 B4B 2.422(11) . ?
Mg2 B2 2.439(5) . ?
Mg2 B3 2.441(6) . ?
Mg2 B4A 2.447(10) . ?
Mg3 B5 2.291(10) . ?
Mg3 B6 2.449(5) . ?
Mg3 B6 2.449(5) 9 ?
Mg3 B6 2.449(5) 5 ?
Mg5 O10D 1.92(2) . ?
Mg5 O10B 2.070(11) . ?
Mg5 O10A 2.077(13) . ?
Mg5 O10C 2.185(10) . ?
Mg5 C21 2.78(3) . ?
C24 O10B 1.475(15) . ?
O10B C21 1.540(18) . ?
C21 C22 1.600(19) . ?
C22 O10C 1.491(17) . ?
O10C C23 1.348(15) . ?
O10A C21B 1.501(18) . ?
O10A C24B 1.537(19) . ?
C21B C22B 1.538(18) . ?
C22B O10D 1.456(19) . ?
O10D C23B 1.499(18) . ?
Mg4 O11A 2.018(4) . ?
Mg4 O11B 2.206(9) . ?
C25A C32X 1.23(3) . ?
C25A C30X 1.24(3) . ?
C25A O11A 1.36(2) . ?
C25A C26A 2.00(2) . ?
O11A C26A 1.361(16) . ?
O11A C32X 1.36(2) . ?
O11A C30X 1.799(18) . ?
C26A C27A 1.30(3) . ?
C26A C32X 1.44(2) . ?
C28A O11B 1.065(19) . ?
C28A C33X 1.08(2) . ?
C28A C31X 1.66(3) . ?
O11B C33X 1.156(18) . ?
O11B C31X 1.333(19) . ?
C31X C33X 0.97(2) . ?

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
O6 Mg1 O7 82.4(5) . . ?
O6 Mg1 O9 98.6(2) . . ?
O7 Mg1 O9 98.2(6) . . ?
O1 Mg1 O9 169.58(17) . . ?
O6 Mg1 O8 171.7(2) . . ?
O7 Mg1 O8 90.3(5) . . ?
O1 Mg1 O8 98.58(17) . . ?
O9 Mg1 O8 78.35(10) . . ?
O9 Mg1 O4A 96.05(10) . . ?
O8 Mg1 O4A 94.79(10) . . ?
O1 Mg1 O2 78.5(4) . . ?
O9 Mg1 O2 92.2(4) . . ?
O8 Mg1 O2 100.2(4) . . ?
O9 Mg1 O3 160.18(19) . . ?
O8 Mg1 O3 84.09(18) . . ?
O4A Mg1 O3 76.19(17) . . ?
O9 Mg1 O5 87.13(15) . . ?
O8 Mg1 O5 162.61(16) . . ?
O6 Mg1 C14 29.2(3) . . ?
O7 Mg1 C14 55.0(5) . . ?
O9 Mg1 C14 109.9(2) . . ?
O8 Mg1 C14 144.7(2) . . ?
C1 O1 C2 112.3(5) . . ?
C1 O1 Mg1 129.5(5) . . ?
C2 O1 Mg1 114.6(4) . . ?
O1 C2 C3 107.4(6) . . ?
O2 C3 C2 109.4(9) . . ?
C4 O2 C3 113.2(11) . . ?
C4 O2 Mg1 128.0(10) . . ?
C3 O2 Mg1 111.5(8) . . ?
C5 O3 C6 110.5(7) . . ?
C5 O3 Mg1 127.9(6) . . ?
C6 O3 Mg1 113.5(5) . . ?
O3 C6 C7 106.9(6) . . ?
O4A C7 C6 105.0(6) . . ?
C7 O4A C8 108.8(5) . . ?
C7 O4A Mg1 117.5(4) . . ?
C8 O4A Mg1 127.9(4) . . ?
O5 C11 C10 107.4(5) . . ?
C11 O5 C12 112.2(6) . . ?
C11 O5 Mg1 112.0(4) . . ?
C12 O5 Mg1 128.4(5) . . ?
C13 O6 C14 115.1(7) . . ?
C13 O6 Mg1 129.2(7) . . ?
C14 O6 Mg1 111.4(5) . . ?
C15 C14 O6 106.7(8) . . ?
C15 C14 Mg1 76.1(6) . . ?
O6 C14 Mg1 39.4(3) . . ?
O7 C15 C14 108.2(12) . . ?
C15 O7 C16 108.1(14) . . ?
C15 O7 Mg1 112.5(12) . . ?
C16 O7 Mg1 132.8(14) . . ?
C18 O8 C17 115.0(3) . . ?
C18 O8 Mg1 114.8(2) . . ?
C17 O8 Mg1 128.7(3) . . ?
O8 C18 C19 114.8(4) . . ?
C18 C19 O9 111.5(4) . . ?
C19 O9 C20 114.6(3) . . ?
C19 O9 Mg1 113.8(2) . . ?
C20 O9 Mg1 130.6(2) . . ?
B1 Mg2 B4B 116.1(3) . . ?
B1 Mg2 B2 111.9(2) . . ?
B4B Mg2 B2 109.2(3) . . ?
B1 Mg2 B3 109.8(2) . . ?
B4B Mg2 B3 99.7(3) . . ?
B2 Mg2 B3 109.43(19) . . ?
B1 Mg2 B4A 100.0(3) . . ?
B2 Mg2 B4A 107.7(3) . . ?
B3 Mg2 B4A 117.7(3) . . ?
B5 Mg3 B6 109.34(13) . . ?
B5 Mg3 B6 109.35(13) . 9 ?
B6 Mg3 B6 109.60(13) . 9 ?
B5 Mg3 B6 109.35(13) . 5 ?
B6 Mg3 B6 109.60(13) . 5 ?
B6 Mg3 B6 109.60(13) 9 5 ?
O10D Mg5 O10A 82.3(8) . . ?
O10B Mg5 O10C 89.8(5) . . ?
O10B Mg5 C21 33.1(6) . . ?
O10C Mg5 C21 59.3(6) . . ?
C24 O10B C21 133.3(18) . . ?
C24 O10B Mg5 126.1(12) . . ?
C21 O10B Mg5 99.7(13) . . ?
O10B C21 C22 124(2) . . ?
O10B C21 Mg5 47.2(9) . . ?
C22 C21 Mg5 82.7(14) . . ?
O10C C22 C21 108(2) . . ?
C23 O10C C22 112.0(15) . . ?
C23 O10C Mg5 127.7(10) . . ?
C22 O10C Mg5 109.3(12) . . ?
C21B O10A C24B 135.2(16) . . ?
C21B O10A Mg5 107.5(12) . . ?
C24B O10A Mg5 114.4(12) . . ?
O10A C21B C22B 120.1(16) . . ?
O10D C22B C21B 102.2(16) . . ?
C22B O10D C23B 93.7(17) . . ?
C22B O10D Mg5 122.5(16) . . ?
C23B O10D Mg5 137.7(17) . . ?
O11A Mg4 O11B 95.5(3) . . ?
C32X C25A C30X 136(2) . . ?
C32X C25A O11A 63.2(14) . . ?
C30X C25A O11A 87.5(15) . . ?
C32X C25A C26A 45.8(12) . . ?
C30X C25A C26A 127.5(17) . . ?
O11A C25A C26A 42.8(8) . . ?
C26A O11A C25A 94.3(11) . . ?
C26A O11A C32X 63.8(10) . . ?
C25A O11A C32X 53.6(12) . . ?
C26A O11A C30X 134.5(9) . . ?
C25A O11A C30X 43.4(11) . . ?
C32X O11A C30X 91.7(11) . . ?
C26A O11A Mg4 116.9(7) . . ?
C25A O11A Mg4 143.0(9) . . ?
C32X O11A Mg4 121.5(9) . . ?
C30X O11A Mg4 108.6(6) . . ?
C27A C26A O11A 116.5(17) . . ?
C27A C26A C32X 102(2) . . ?
O11A C26A C32X 58.2(11) . . ?
C27A C26A C25A 138.4(18) . . ?
O11A C26A C25A 42.9(7) . . ?
C32X C26A C25A 37.7(11) . . ?
O11B C28A C33X 65.4(15) . . ?
O11B C28A C31X 53.5(12) . . ?
C33X C28A C31X 33.6(12) . . ?
C28A O11B C33X 57.7(13) . . ?
C28A O11B C31X 86.6(14) . . ?
C33X O11B C31X 45.0(10) . . ?
C28A O11B Mg4 152.0(13) . . ?
C33X O11B Mg4 141.3(10) . . ?
C31X O11B Mg4 121.4(9) . . ?
C25A C30X O11A 49.2(11) . . ?
C33X C31X O11B 57.8(14) . . ?
C33X C31X C28A 38.0(14) . . ?
O11B C31X C28A 39.9(8) . . ?
C25A C32X O11A 63.2(14) . . ?
C25A C32X C26A 96.5(18) . . ?
O11A C32X C26A 58.0(10) . . ?
C31X C33X C28A 108(2) . . ?
C31X C33X O11B 77.2(17) . . ?
C28A C33X O11B 56.9(13) . . ?

_refine_diff_density_max         0.291
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.073

_shelxl_version_number           2013-4


_chemical_properties_physical    Air-sensitive,Moisture-sensitive
