# Electronic Supplementary Material (ESI) for ChemComm.
# 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_9
_database_code_depnum_ccdc_archive 'CCDC 1498969'
_audit_update_record             
;
2016-08-12 deposited with the CCDC.
2016-10-13 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H64 B2 Mg O8'
_chemical_formula_sum            'C54 H64 B2 Mg O8'
_chemical_formula_weight         886.98


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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.3567(9)
_cell_length_b                   12.2346(10)
_cell_length_c                   18.4353(15)
_cell_angle_alpha                90
_cell_angle_beta                 108.1883(13)
_cell_angle_gamma                90
_cell_volume                     2433.5(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    5155
_cell_measurement_theta_min      2.33
_cell_measurement_theta_max      25.28

_exptl_crystal_description       block
_exptl_crystal_colour            colourless

_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.210
_exptl_crystal_F_000             948
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.240
_exptl_absorpt_coefficient_mu    0.090
_shelx_estimated_absorpt_T_min   0.969
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5490
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   'Bruker Sadabs'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         microsource
_diffrn_radiation_monochromator  'multilayer optics'
_diffrn_measurement_device_type  'Bruker APEX-I CCD'
_diffrn_measurement_method       'ω scans'


_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29142
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.883
_diffrn_reflns_theta_max         26.551
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5066
_reflns_number_gt                4261
_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       'Bruker APEX'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SIR-92 (Altomare 1992)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-III (Farrugia, 1999)'
_computing_publication_material  ?


_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)+(0.0388P)²+1.3236P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   difmap
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5066
_refine_ls_number_parameters     391
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0387
_refine_ls_wR_factor_ref         0.1002
_refine_ls_wR_factor_gt          0.0954
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_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 0.0000 0.0000 0.0000 0.01317(15) Uani 1 2 d S . P . .
O1 O 0.18354(9) -0.00602(8) 0.06319(5) 0.0165(2) Uani 1 1 d . . . . .
O2 O 0.36443(8) 0.06433(8) 0.13124(5) 0.0158(2) Uani 1 1 d . . . . .
O3 O -0.00870(9) -0.16984(8) 0.01289(5) 0.0168(2) Uani 1 1 d . . . . .
O4 O 0.05101(9) -0.02548(8) -0.09888(5) 0.0169(2) Uani 1 1 d . . . . .
B1 B 0.44340(14) 0.17311(13) 0.15501(9) 0.0155(3) Uani 1 1 d . . . . .
C1 C 0.25376(13) 0.07262(12) 0.08654(8) 0.0159(3) Uani 1 1 d . . . . .
H1 H 0.2252(15) 0.1463(14) 0.0694(9) 0.019 Uiso 1 1 d . U . . .
C2 C -0.05500(15) -0.22423(12) 0.06904(9) 0.0211(3) Uani 1 1 d . . . . .
H2A H -0.1439(17) -0.2010(14) 0.0587(10) 0.025 Uiso 1 1 d . U . . .
H2B H -0.0017(16) -0.1998(14) 0.1192(10) 0.025 Uiso 1 1 d . U . . .
C3 C -0.04073(15) -0.34565(13) 0.05732(9) 0.0236(3) Uani 1 1 d . . . . .
H3A H -0.1149(17) -0.3723(15) 0.0160(10) 0.028 Uiso 1 1 d . U . . .
H3B H -0.0292(16) -0.3874(15) 0.1049(10) 0.028 Uiso 1 1 d . U . . .
C4 C 0.07324(17) -0.34843(14) 0.03059(11) 0.0309(4) Uani 1 1 d . . . . .
H4A H 0.1512(18) -0.3394(16) 0.0769(11) 0.037 Uiso 1 1 d . U . . .
H4B H 0.0800(18) -0.4140(17) 0.0010(11) 0.037 Uiso 1 1 d . U . . .
C5 C 0.05504(18) -0.24862(13) -0.02046(11) 0.0290(4) Uani 1 1 d . . . . .
H5A H 0.1363(18) -0.2148(16) -0.0199(11) 0.035 Uiso 1 1 d . U . . .
H5B H 0.0001(18) -0.2640(16) -0.0727(11) 0.035 Uiso 1 1 d . U . . .
C6 C 0.17508(14) -0.04161(13) -0.10471(9) 0.0206(3) Uani 1 1 d . . . . .
H6A H 0.2276(16) -0.0716(14) -0.0565(10) 0.025 Uiso 1 1 d . U . . .
H6B H 0.2056(16) 0.0303(15) -0.1141(10) 0.025 Uiso 1 1 d . U . . .
C7 C 0.15641(15) -0.11548(14) -0.17286(9) 0.0237(3) Uani 1 1 d . . . . .
H7A H 0.1461(16) -0.1908(16) -0.1586(10) 0.028 Uiso 1 1 d . U . . .
H7B H 0.2258(17) -0.1101(15) -0.1923(10) 0.028 Uiso 1 1 d . U . . .
C8 C 0.03589(16) -0.07065(16) -0.22737(9) 0.0287(4) Uani 1 1 d . . . . .
H8A H 0.0536(17) -0.0030(16) -0.2526(11) 0.034 Uiso 1 1 d . U . . .
H8B H -0.0095(17) -0.1253(16) -0.2653(11) 0.034 Uiso 1 1 d . U . . .
C9 C -0.03918(15) -0.04400(16) -0.17429(9) 0.0262(4) Uani 1 1 d . . . . .
H9A H -0.0904(18) 0.0196(16) -0.1888(10) 0.031 Uiso 1 1 d . U . . .
H9B H -0.0903(17) -0.1068(16) -0.1700(10) 0.031 Uiso 1 1 d . U . . .
C10 C 0.48976(12) 0.20892(12) 0.08320(8) 0.0175(3) Uani 1 1 d . . . . .
C11 C 0.55147(15) 0.30796(14) 0.08285(9) 0.0264(4) Uani 1 1 d . . . . .
H11 H 0.5577(17) 0.3597(15) 0.1230(11) 0.032 Uiso 1 1 d . U . . .
C12 C 0.59769(16) 0.33735(15) 0.02397(10) 0.0307(4) Uani 1 1 d . . . . .
H12 H 0.6387(18) 0.4086(16) 0.0254(11) 0.037 Uiso 1 1 d . U . . .
C13 C 0.58419(15) 0.26712(14) -0.03725(9) 0.0265(4) Uani 1 1 d . . . . .
H13 H 0.6187(17) 0.2875(15) -0.0772(11) 0.032 Uiso 1 1 d . U . . .
C14 C 0.52476(14) 0.16836(14) -0.03870(9) 0.0235(3) Uani 1 1 d . . . . .
H14 H 0.5139(16) 0.1186(15) -0.0812(10) 0.028 Uiso 1 1 d . U . . .
C15 C 0.47796(13) 0.14061(12) 0.02050(8) 0.0192(3) Uani 1 1 d . . . . .
H15 H 0.4390(16) 0.0692(15) 0.0198(10) 0.023 Uiso 1 1 d . U . . .
C16 C 0.35408(12) 0.26121(12) 0.17905(8) 0.0167(3) Uani 1 1 d . . . . .
C17 C 0.30717(15) 0.35635(13) 0.13876(9) 0.0249(3) Uani 1 1 d . . . . .
H17 H 0.3326(17) 0.3772(15) 0.0944(11) 0.030 Uiso 1 1 d . U . . .
C18 C 0.22367(17) 0.42397(14) 0.15929(10) 0.0319(4) Uani 1 1 d . . . . .
H18 H 0.1947(18) 0.4888(17) 0.1305(11) 0.038 Uiso 1 1 d . U . . .
C19 C 0.18497(15) 0.39884(14) 0.22110(10) 0.0284(4) Uani 1 1 d . . . . .
H19 H 0.1291(18) 0.4449(16) 0.2360(11) 0.034 Uiso 1 1 d . U . . .
C20 C 0.23026(15) 0.30524(14) 0.26277(10) 0.0262(4) Uani 1 1 d . . . . .
H20 H 0.2027(17) 0.2860(15) 0.3063(11) 0.031 Uiso 1 1 d . U . . .
C21 C 0.31332(14) 0.23850(13) 0.24212(9) 0.0213(3) Uani 1 1 d . . . . .
H21 H 0.3447(16) 0.1725(15) 0.2728(10) 0.026 Uiso 1 1 d . U . . .
C22 C 0.56055(12) 0.13870(12) 0.22778(8) 0.0159(3) Uani 1 1 d . . . . .
C23 C 0.63744(13) 0.21960(13) 0.27234(8) 0.0197(3) Uani 1 1 d . . . . .
H23 H 0.6159(16) 0.2978(15) 0.2602(10) 0.024 Uiso 1 1 d . U . . .
C24 C 0.74347(14) 0.19404(14) 0.33203(9) 0.0232(3) Uani 1 1 d . . . . .
H24 H 0.7957(17) 0.2514(15) 0.3603(10) 0.028 Uiso 1 1 d . U . . .
C25 C 0.77461(14) 0.08567(14) 0.35079(9) 0.0247(3) Uani 1 1 d . . . . .
H25 H 0.8481(17) 0.0680(15) 0.3908(10) 0.030 Uiso 1 1 d . U . . .
C26 C 0.69969(14) 0.00371(14) 0.30864(9) 0.0243(3) Uani 1 1 d . . . . .
H26 H 0.7199(16) -0.0728(16) 0.3206(10) 0.029 Uiso 1 1 d . U . . .
C27 C 0.59477(13) 0.03026(13) 0.24755(8) 0.0193(3) Uani 1 1 d . . . . .
H27 H 0.5442(16) -0.0279(14) 0.2177(10) 0.023 Uiso 1 1 d . 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 2.0473(9) . ?
Mg1 O1 2.0473(9) 3 ?
Mg1 O3 2.0972(10) . ?
Mg1 O3 2.0973(10) 3 ?
Mg1 O4 2.1011(10) . ?
Mg1 O4 2.1011(10) 3 ?
O1 C1 1.2380(17) . ?
O2 C1 1.2737(17) . ?
O2 B1 1.5881(18) . ?
O3 C5 1.4522(18) . ?
O3 C2 1.4597(17) . ?
O4 C6 1.4596(17) . ?
O4 C9 1.4644(17) . ?
B1 C22 1.623(2) . ?
B1 C10 1.630(2) . ?
B1 C16 1.633(2) . ?
C1 H1 0.976(17) . ?
C2 C3 1.517(2) . ?
C2 H2A 1.008(18) . ?
C2 H2B 0.980(18) . ?
C3 C4 1.522(2) . ?
C3 H3A 0.998(18) . ?
C3 H3B 0.988(18) . ?
C4 C5 1.516(2) . ?
C4 H4A 1.03(2) . ?
C4 H4B 0.99(2) . ?
C5 H5A 1.01(2) . ?
C5 H5B 0.99(2) . ?
C6 C7 1.508(2) . ?
C6 H6A 0.974(18) . ?
C6 H6B 0.980(18) . ?
C7 C8 1.525(2) . ?
C7 H7A 0.976(19) . ?
C7 H7B 0.964(19) . ?
C8 C9 1.520(2) . ?
C8 H8A 1.00(2) . ?
C8 H8B 0.99(2) . ?
C9 H9A 0.959(19) . ?
C9 H9B 0.981(19) . ?
C10 C15 1.398(2) . ?
C10 C11 1.401(2) . ?
C11 C12 1.392(2) . ?
C11 H11 0.960(19) . ?
C12 C13 1.388(2) . ?
C12 H12 0.99(2) . ?
C13 C14 1.380(2) . ?
C13 H13 0.969(19) . ?
C14 C15 1.397(2) . ?
C14 H14 0.969(19) . ?
C15 H15 0.977(18) . ?
C16 C17 1.394(2) . ?
C16 C21 1.407(2) . ?
C17 C18 1.397(2) . ?
C17 H17 0.981(19) . ?
C18 C19 1.378(3) . ?
C18 H18 0.95(2) . ?
C19 C20 1.385(2) . ?
C19 H19 0.95(2) . ?
C20 C21 1.388(2) . ?
C20 H20 0.977(19) . ?
C21 H21 0.986(18) . ?
C22 C27 1.398(2) . ?
C22 C23 1.403(2) . ?
C23 C24 1.390(2) . ?
C23 H23 0.996(18) . ?
C24 C25 1.388(2) . ?
C24 H24 0.961(19) . ?
C25 C26 1.386(2) . ?
C25 H25 0.951(18) . ?
C26 C27 1.399(2) . ?
C26 H26 0.972(19) . ?
C27 H27 0.970(17) . ?

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 O1 180.0 . 3 ?
O1 Mg1 O3 88.60(4) . . ?
O1 Mg1 O3 91.40(4) 3 . ?
O1 Mg1 O3 91.40(4) . 3 ?
O1 Mg1 O3 88.60(4) 3 3 ?
O3 Mg1 O3 180.0 . 3 ?
O1 Mg1 O4 88.91(4) . . ?
O1 Mg1 O4 91.09(4) 3 . ?
O3 Mg1 O4 89.24(4) . . ?
O3 Mg1 O4 90.75(4) 3 . ?
O1 Mg1 O4 91.09(4) . 3 ?
O1 Mg1 O4 88.91(4) 3 3 ?
O3 Mg1 O4 90.75(4) . 3 ?
O3 Mg1 O4 89.25(4) 3 3 ?
O4 Mg1 O4 180.0 . 3 ?
C1 O1 Mg1 126.93(9) . . ?
C1 O2 B1 118.04(11) . . ?
C5 O3 C2 109.58(11) . . ?
C5 O3 Mg1 124.21(9) . . ?
C2 O3 Mg1 124.90(8) . . ?
C6 O4 C9 108.32(11) . . ?
C6 O4 Mg1 128.16(8) . . ?
C9 O4 Mg1 123.10(9) . . ?
O2 B1 C22 104.91(11) . . ?
O2 B1 C10 107.39(11) . . ?
C22 B1 C10 110.60(11) . . ?
O2 B1 C16 106.42(11) . . ?
C22 B1 C16 111.42(11) . . ?
C10 B1 C16 115.37(12) . . ?
O1 C1 O2 124.16(13) . . ?
O1 C1 H1 119.4(9) . . ?
O2 C1 H1 116.4(9) . . ?
O3 C2 C3 105.50(12) . . ?
O3 C2 H2A 107.4(10) . . ?
C3 C2 H2A 113.2(10) . . ?
O3 C2 H2B 106.0(10) . . ?
C3 C2 H2B 111.8(10) . . ?
H2A C2 H2B 112.4(14) . . ?
C2 C3 C4 101.97(13) . . ?
C2 C3 H3A 109.0(10) . . ?
C4 C3 H3A 110.2(10) . . ?
C2 C3 H3B 111.7(11) . . ?
C4 C3 H3B 112.7(10) . . ?
H3A C3 H3B 110.8(14) . . ?
C5 C4 C3 102.60(13) . . ?
C5 C4 H4A 110.2(11) . . ?
C3 C4 H4A 109.1(11) . . ?
C5 C4 H4B 109.3(11) . . ?
C3 C4 H4B 114.7(11) . . ?
H4A C4 H4B 110.6(16) . . ?
O3 C5 C4 105.14(13) . . ?
O3 C5 H5A 107.4(11) . . ?
C4 C5 H5A 112.2(11) . . ?
O3 C5 H5B 107.0(11) . . ?
C4 C5 H5B 111.9(11) . . ?
H5A C5 H5B 112.7(15) . . ?
O4 C6 C7 104.75(12) . . ?
O4 C6 H6A 108.3(10) . . ?
C7 C6 H6A 114.9(10) . . ?
O4 C6 H6B 107.1(10) . . ?
C7 C6 H6B 110.9(10) . . ?
H6A C6 H6B 110.5(14) . . ?
C6 C7 C8 101.38(13) . . ?
C6 C7 H7A 109.9(10) . . ?
C8 C7 H7A 111.0(11) . . ?
C6 C7 H7B 110.5(11) . . ?
C8 C7 H7B 113.6(11) . . ?
H7A C7 H7B 110.2(15) . . ?
C9 C8 C7 102.78(13) . . ?
C9 C8 H8A 110.9(11) . . ?
C7 C8 H8A 109.6(11) . . ?
C9 C8 H8B 109.1(11) . . ?
C7 C8 H8B 112.7(11) . . ?
H8A C8 H8B 111.5(15) . . ?
O4 C9 C8 106.12(12) . . ?
O4 C9 H9A 108.9(11) . . ?
C8 C9 H9A 114.1(11) . . ?
O4 C9 H9B 107.5(11) . . ?
C8 C9 H9B 110.4(11) . . ?
H9A C9 H9B 109.6(15) . . ?
C15 C10 C11 115.61(14) . . ?
C15 C10 B1 122.60(13) . . ?
C11 C10 B1 121.67(13) . . ?
C12 C11 C10 122.53(15) . . ?
C12 C11 H11 118.4(11) . . ?
C10 C11 H11 118.9(11) . . ?
C13 C12 C11 120.08(16) . . ?
C13 C12 H12 120.1(11) . . ?
C11 C12 H12 119.8(11) . . ?
C14 C13 C12 119.12(15) . . ?
C14 C13 H13 121.5(11) . . ?
C12 C13 H13 119.4(11) . . ?
C13 C14 C15 120.05(15) . . ?
C13 C14 H14 120.2(11) . . ?
C15 C14 H14 119.7(11) . . ?
C14 C15 C10 122.61(14) . . ?
C14 C15 H15 119.2(10) . . ?
C10 C15 H15 118.1(10) . . ?
C17 C16 C21 115.83(14) . . ?
C17 C16 B1 124.94(13) . . ?
C21 C16 B1 119.11(13) . . ?
C16 C17 C18 121.94(16) . . ?
C16 C17 H17 119.9(11) . . ?
C18 C17 H17 118.2(11) . . ?
C19 C18 C17 120.71(16) . . ?
C19 C18 H18 120.2(12) . . ?
C17 C18 H18 119.1(12) . . ?
C18 C19 C20 118.95(15) . . ?
C18 C19 H19 121.4(12) . . ?
C20 C19 H19 119.7(12) . . ?
C19 C20 C21 120.05(16) . . ?
C19 C20 H20 119.8(11) . . ?
C21 C20 H20 120.2(11) . . ?
C20 C21 C16 122.53(15) . . ?
C20 C21 H21 118.7(10) . . ?
C16 C21 H21 118.8(10) . . ?
C27 C22 C23 116.43(13) . . ?
C27 C22 B1 123.44(13) . . ?
C23 C22 B1 120.05(13) . . ?
C24 C23 C22 122.13(14) . . ?
C24 C23 H23 119.0(10) . . ?
C22 C23 H23 118.8(10) . . ?
C25 C24 C23 120.18(15) . . ?
C25 C24 H24 119.8(11) . . ?
C23 C24 H24 120.1(11) . . ?
C26 C25 C24 119.17(14) . . ?
C26 C25 H25 120.5(11) . . ?
C24 C25 H25 120.3(11) . . ?
C25 C26 C27 120.21(15) . . ?
C25 C26 H26 120.6(11) . . ?
C27 C26 H26 119.2(11) . . ?
C22 C27 C26 121.86(14) . . ?
C22 C27 H27 118.7(10) . . ?
C26 C27 H27 119.5(10) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 O2 B1 C22 164.89(12) . . . . ?
C1 O2 B1 C10 -77.40(14) . . . . ?
C1 O2 B1 C16 46.69(16) . . . . ?
Mg1 O1 C1 O2 173.63(10) . . . . ?
B1 O2 C1 O1 179.10(13) . . . . ?
C5 O3 C2 C3 -11.61(16) . . . . ?
Mg1 O3 C2 C3 -179.00(9) . . . . ?
O3 C2 C3 C4 31.28(16) . . . . ?
C2 C3 C4 C5 -38.66(17) . . . . ?
C2 O3 C5 C4 -13.17(18) . . . . ?
Mg1 O3 C5 C4 154.33(11) . . . . ?
C3 C4 C5 O3 32.40(18) . . . . ?
C9 O4 C6 C7 -24.01(16) . . . . ?
Mg1 O4 C6 C7 148.65(10) . . . . ?
O4 C6 C7 C8 38.80(16) . . . . ?
C6 C7 C8 C9 -38.60(17) . . . . ?
C6 O4 C9 C8 -0.90(18) . . . . ?
Mg1 O4 C9 C8 -174.02(10) . . . . ?
C7 C8 C9 O4 24.96(18) . . . . ?
O2 B1 C10 C15 -10.68(17) . . . . ?
C22 B1 C10 C15 103.27(15) . . . . ?
C16 B1 C10 C15 -129.13(14) . . . . ?
O2 B1 C10 C11 173.50(13) . . . . ?
C22 B1 C10 C11 -72.55(17) . . . . ?
C16 B1 C10 C11 55.05(18) . . . . ?
C15 C10 C11 C12 0.3(2) . . . . ?
B1 C10 C11 C12 176.44(15) . . . . ?
C10 C11 C12 C13 -0.4(3) . . . . ?
C11 C12 C13 C14 -0.1(3) . . . . ?
C12 C13 C14 C15 0.7(2) . . . . ?
C13 C14 C15 C10 -0.8(2) . . . . ?
C11 C10 C15 C14 0.3(2) . . . . ?
B1 C10 C15 C14 -175.80(13) . . . . ?
O2 B1 C16 C17 -112.57(15) . . . . ?
C22 B1 C16 C17 133.61(15) . . . . ?
C10 B1 C16 C17 6.4(2) . . . . ?
O2 B1 C16 C21 63.18(15) . . . . ?
C22 B1 C16 C21 -50.64(17) . . . . ?
C10 B1 C16 C21 -177.83(12) . . . . ?
C21 C16 C17 C18 -0.8(2) . . . . ?
B1 C16 C17 C18 175.07(14) . . . . ?
C16 C17 C18 C19 0.4(3) . . . . ?
C17 C18 C19 C20 0.0(3) . . . . ?
C18 C19 C20 C21 0.0(2) . . . . ?
C19 C20 C21 C16 -0.5(2) . . . . ?
C17 C16 C21 C20 0.9(2) . . . . ?
B1 C16 C21 C20 -175.23(13) . . . . ?
O2 B1 C22 C27 15.26(18) . . . . ?
C10 B1 C22 C27 -100.24(16) . . . . ?
C16 B1 C22 C27 130.02(14) . . . . ?
O2 B1 C22 C23 -168.05(12) . . . . ?
C10 B1 C22 C23 76.44(16) . . . . ?
C16 B1 C22 C23 -53.29(17) . . . . ?
C27 C22 C23 C24 1.3(2) . . . . ?
B1 C22 C23 C24 -175.62(14) . . . . ?
C22 C23 C24 C25 -1.9(2) . . . . ?
C23 C24 C25 C26 0.9(2) . . . . ?
C24 C25 C26 C27 0.6(2) . . . . ?
C23 C22 C27 C26 0.2(2) . . . . ?
B1 C22 C27 C26 177.03(14) . . . . ?
C25 C26 C27 C22 -1.2(2) . . . . ?

_refine_diff_density_max         0.376
_refine_diff_density_min         -0.257
_refine_diff_density_rms         0.043

_shelxl_version_number           2013-4


#==END

_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: thf'
