# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_mmcy04
_database_code_depnum_ccdc_archive 'CCDC 1406421'
_audit_update_record             
;
2015-06-12 deposited with the CCDC.
2015-08-03 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT606_mmcy04              
;
PROBLEM: VERY LARGE Solvent Accessible VOID(S) in Structure        ! Info      
          
RESPONSE: Despite several attempts, electron density due to the remaining
solvent molecules could not be modelled sensibly. The program Squeeze 
was used to effectively remove any such electron density.

 

;
_audit_creation_date             2015-06-12T08:07:09-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_sum            'C56 H68 N4 O13'
_chemical_formula_moiety         'C52 H60 N4 O12, C4 H8 O'
_chemical_formula_weight         1005.14
_chemical_absolute_configuration ad

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'F 4 3 2'
_symmetry_space_group_name_Hall  'F 4 2 3'
_symmetry_Int_Tables_number      209
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-x, y, -z'
'x, -y, -z'
'z, x, y'
'z, -x, -y'
'-z, -x, y'
'-z, x, -y'
'y, z, x'
'-y, z, -x'
'y, -z, -x'
'-y, -z, x'
'y, x, -z'
'-y, -x, -z'
'y, -x, z'
'-y, x, z'
'x, z, -y'
'-x, z, y'
'-x, -z, -y'
'x, -z, y'
'z, y, -x'
'z, -y, x'
'-z, y, x'
'-z, -y, -x'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y+1/2, -z+1/2'
'z, x+1/2, y+1/2'
'z, -x+1/2, -y+1/2'
'-z, -x+1/2, y+1/2'
'-z, x+1/2, -y+1/2'
'y, z+1/2, x+1/2'
'-y, z+1/2, -x+1/2'
'y, -z+1/2, -x+1/2'
'-y, -z+1/2, x+1/2'
'y, x+1/2, -z+1/2'
'-y, -x+1/2, -z+1/2'
'y, -x+1/2, z+1/2'
'-y, x+1/2, z+1/2'
'x, z+1/2, -y+1/2'
'-x, z+1/2, y+1/2'
'-x, -z+1/2, -y+1/2'
'x, -z+1/2, y+1/2'
'z, y+1/2, -x+1/2'
'z, -y+1/2, x+1/2'
'-z, y+1/2, x+1/2'
'-z, -y+1/2, -x+1/2'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'-x+1/2, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'z+1/2, x, y+1/2'
'z+1/2, -x, -y+1/2'
'-z+1/2, -x, y+1/2'
'-z+1/2, x, -y+1/2'
'y+1/2, z, x+1/2'
'-y+1/2, z, -x+1/2'
'y+1/2, -z, -x+1/2'
'-y+1/2, -z, x+1/2'
'y+1/2, x, -z+1/2'
'-y+1/2, -x, -z+1/2'
'y+1/2, -x, z+1/2'
'-y+1/2, x, z+1/2'
'x+1/2, z, -y+1/2'
'-x+1/2, z, y+1/2'
'-x+1/2, -z, -y+1/2'
'x+1/2, -z, y+1/2'
'z+1/2, y, -x+1/2'
'z+1/2, -y, x+1/2'
'-z+1/2, y, x+1/2'
'-z+1/2, -y, -x+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, -z'
'x+1/2, -y+1/2, -z'
'z+1/2, x+1/2, y'
'z+1/2, -x+1/2, -y'
'-z+1/2, -x+1/2, y'
'-z+1/2, x+1/2, -y'
'y+1/2, z+1/2, x'
'-y+1/2, z+1/2, -x'
'y+1/2, -z+1/2, -x'
'-y+1/2, -z+1/2, x'
'y+1/2, x+1/2, -z'
'-y+1/2, -x+1/2, -z'
'y+1/2, -x+1/2, z'
'-y+1/2, x+1/2, z'
'x+1/2, z+1/2, -y'
'-x+1/2, z+1/2, y'
'-x+1/2, -z+1/2, -y'
'x+1/2, -z+1/2, y'
'z+1/2, y+1/2, -x'
'z+1/2, -y+1/2, x'
'-z+1/2, y+1/2, x'
'-z+1/2, -y+1/2, -x'

_cell_length_a                   36.2659(2)
_cell_length_b                   36.2659(2)
_cell_length_c                   36.2659(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     47697.5(8)
_cell_formula_units_Z            24
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    22874
_cell_measurement_theta_min      3.4389
_cell_measurement_theta_max      67.1515

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.58
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.24
_exptl_crystal_density_diffrn    0.84
_exptl_crystal_F_000             12864

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.489
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlis RED, Oxford Diffraction Ltd.
;
_exptl_absorpt_correction_T_min  0.85908
_exptl_absorpt_correction_T_max  1

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  mirror
_diffrn_detector_area_resol_mean 10.4738
_diffrn_orient_matrix_ub_11      0.0325850736
_diffrn_orient_matrix_ub_12      0.0181666536
_diffrn_orient_matrix_ub_13      -0.0205828603
_diffrn_orient_matrix_ub_21      -0.0220258864
_diffrn_orient_matrix_ub_22      0.0361848342
_diffrn_orient_matrix_ub_23      -0.0026870676
_diffrn_orient_matrix_ub_31      0.0164277526
_diffrn_orient_matrix_ub_32      0.0128559698
_diffrn_orient_matrix_ub_33      0.0369859983
_diffrn_measurement_device_type  
;
 Oxford Diffraction Gemini diffractometer
;
_diffrn_measurement_method       'ω scans'

_diffrn_reflns_av_R_equivalents  0.058
_diffrn_reflns_av_unetI/netI     0.1585
_diffrn_reflns_number            144382
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_k_min       -43
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         3.447
_diffrn_reflns_theta_max         67.28
_diffrn_reflns_theta_full        67.28
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_reflns_number_total             3613
_reflns_number_gt                2883
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlis CCD, Oxford Diffraction Ltd.,
        Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
        (compiled Jan 10 2008,16:37:18)
;
_computing_cell_refinement       
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
        (compiled Jan 10 2008,16:37:18)
;
_computing_data_reduction        
;
        CrysAlis RED, Oxford Diffraction Ltd.,
        Version 1.171.32.15 (release 10-01-2008 CrysAlis171 .NET)
        (compiled Jan 10 2008,16:37:18)
;
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond (Brandenburg, K., (1999)'
_computing_publication_material  'WinGX Farrugia, L. J. (1999)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'



#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          SQUEEZE

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         3613
_refine_ls_number_parameters     175
_refine_ls_number_restraints     144
_refine_ls_R_factor_all          0.1253
_refine_ls_R_factor_gt           0.1157
_refine_ls_wR_factor_ref         0.3188
_refine_ls_wR_factor_gt          0.3037
_refine_ls_goodness_of_fit_ref   1.323
_refine_ls_restrained_S_all      1.37
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 947 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.05(8)
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.081

#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

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 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 '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'

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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.35830(11) 0.56940(10) 0.97982(11) 0.0736(10) Uani 1 d . .
O1 O 0.39037(7) 0.54991(7) 0.98372(7) 0.0705(8) Uani 1 d . .
H1 H 0.3968 0.55 1.006 0.106 Uiso 1 calc . .
C2 C 0.34303(12) 0.56998(10) 0.94500(11) 0.0794(11) Uani 1 d . .
C3 C 0.31040(14) 0.58981(14) 0.94009(17) 0.1028(15) Uani 1 d . .
H3 H 0.299 0.5903 0.9165 0.123 Uiso 1 calc . .
C4 C 0.29419(17) 0.60893(16) 0.9694(2) 0.1173(18) Uani 1 d . .
C41 C 0.2584(2) 0.6293(2) 0.9648(3) 0.148(3) Uani 1 d . .
H41A H 0.2425 0.6246 0.9865 0.177 Uiso 1 calc . .
H41B H 0.2454 0.6198 0.9428 0.177 Uiso 1 calc . .
N41 N 0.2640(2) 0.6709(2) 0.9606(3) 0.184(3) Uani 1 d . .
H41 H 0.2765 0.6796 0.9836 0.22 Uiso 1 calc . .
C42 C 0.2887(4) 0.6820(3) 0.9288(4) 0.204(4) Uani 1 d . .
H42 H 0.3021 0.6598 0.9194 0.245 Uiso 1 calc . .
C43 C 0.2586(5) 0.6945(4) 0.8992(5) 0.237(5) Uani 1 d . .
H43A H 0.2627 0.7203 0.8915 0.284 Uiso 1 calc . .
H43B H 0.2595 0.6784 0.8772 0.284 Uiso 1 calc . .
C44 C 0.2216(5) 0.6905(4) 0.9192(6) 0.258(7) Uani 1 d . .
H44A H 0.2051 0.7112 0.9124 0.309 Uiso 1 calc . .
H44B H 0.2095 0.6672 0.9117 0.309 Uiso 1 calc . .
C45 C 0.2279(4) 0.6905(5) 0.9586(6) 0.241(6) Uani 1 d . .
H45A H 0.2084 0.677 0.972 0.289 Uiso 1 calc . .
H45B H 0.2297 0.7159 0.9685 0.289 Uiso 1 calc . .
C46 C 0.3165(6) 0.7125(6) 0.9375(6) 0.263(7) Uani 1 d . .
O41 O 0.3386(5) 0.7157(5) 0.9121(5) 0.330(8) Uani 1 d . .
O42 O 0.3106(3) 0.7249(3) 0.9671(5) 0.249(5) Uani 1 d . .
C5 C 0.31110(14) 0.60844(14) 1.0033(2) 0.1048(15) Uani 1 d . .
H5 H 0.3007 0.6224 1.023 0.126 Uiso 1 calc . .
C6 C 0.34265(13) 0.58830(11) 1.00964(13) 0.0845(12) Uani 1 d . .
C0 C 0.35899(13) 0.54796(13) 0.91360(12) 0.0867(12) Uani 1 d . .
H0A H 0.386 0.5461 0.9168 0.104 Uiso 1 calc . .
H0B H 0.3542 0.561 0.8901 0.104 Uiso 1 calc . .
O01 O 0.2699(6) 0.5115(8) 1.0076(17) 0.182(12) Uiso 0.25 d A -1
C02 C 0.2404(7) 0.5338(7) 1.0172(8) 0.131(8) Uiso 0.25 d A -1
H02A H 0.2274 0.5428 0.9949 0.157 Uiso 0.25 calc A -1
H02B H 0.2489 0.5553 1.0317 0.157 Uiso 0.25 calc A -1
C03 C 0.2154(9) 0.5094(10) 1.0401(11) 0.175(14) Uiso 0.25 d A -1
H03A H 0.2238 0.5077 1.066 0.21 Uiso 0.25 calc A -1
H03B H 0.1895 0.518 1.0395 0.21 Uiso 0.25 calc A -1
C04 C 0.2203(13) 0.4731(11) 1.020(2) 0.35(6) Uiso 0.25 d A -1
H04A H 0.2054 0.4723 0.997 0.425 Uiso 0.25 calc A -1
H04B H 0.2139 0.4518 1.0357 0.425 Uiso 0.25 calc A -1
C05 C 0.2613(12) 0.4744(8) 1.0115(14) 0.174(15) Uiso 0.25 d A -1
H05A H 0.2756 0.4634 1.032 0.208 Uiso 0.25 calc A -1
H05B H 0.2668 0.4607 0.9886 0.208 Uiso 0.25 calc A -1



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O1 1.368(5) . ?
C1 C2 1.379(6) . ?
C1 C6 1.401(6) . ?
O1 H1 0.84 . ?
C2 C3 1.396(6) . ?
C2 C0 1.506(6) . ?
C3 C4 1.400(9) . ?
C3 H3 0.95 . ?
C4 C5 1.374(10) . ?
C4 C41 1.504(8) . ?
C41 N41 1.529(13) . ?
C41 H41A 0.99 . ?
C41 H41B 0.99 . ?
N41 C45 1.493(12) . ?
N41 C42 1.515(16) . ?
N41 H41 1 . ?
C42 C46 1.53(3) . ?
C42 C43 1.60(2) . ?
C42 H42 1 . ?
C43 C44 1.53(2) . ?
C43 H43A 0.99 . ?
C43 H43B 0.99 . ?
C44 C45 1.45(2) . ?
C44 H44A 0.99 . ?
C44 H44B 0.99 . ?
C45 H45A 0.99 . ?
C45 H45B 0.99 . ?
C46 O42 1.183(19) . ?
C46 O41 1.228(19) . ?
C5 C6 1.377(7) . ?
C5 H5 0.95 . ?
C6 C0 1.512(7) 44_565 ?
C0 C6 1.512(7) 41_546 ?
C0 H0A 0.99 . ?
C0 H0B 0.99 . ?
O01 C05 1.39(2) . ?
O01 C02 1.39(2) . ?
C02 C03 1.52(2) . ?
C02 H02A 0.99 . ?
C02 H02B 0.99 . ?
C03 C04 1.52(3) . ?
C03 H03A 0.99 . ?
C03 H03B 0.99 . ?
C04 C05 1.52(2) . ?
C04 H04A 0.99 . ?
C04 H04B 0.99 . ?
C05 H05A 0.99 . ?
C05 H05B 0.99 . ?

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 C1 C2 116.3(3) . . ?
O1 C1 C6 121.2(4) . . ?
C2 C1 C6 122.5(4) . . ?
C1 O1 H1 109.5 . . ?
C1 C2 C3 117.7(4) . . ?
C1 C2 C0 122.0(4) . . ?
C3 C2 C0 120.2(4) . . ?
C4 C3 C2 120.9(6) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C5 C4 C3 119.1(5) . . ?
C5 C4 C41 119.4(6) . . ?
C3 C4 C41 121.4(7) . . ?
C4 C41 N41 112.4(7) . . ?
C4 C41 H41A 109.1 . . ?
N41 C41 H41A 109.1 . . ?
C4 C41 H41B 109.1 . . ?
N41 C41 H41B 109.1 . . ?
H41A C41 H41B 107.9 . . ?
C45 N41 C42 110.9(11) . . ?
C45 N41 C41 111.0(11) . . ?
C42 N41 C41 114.7(7) . . ?
C45 N41 H41 106.6 . . ?
C42 N41 H41 106.6 . . ?
C41 N41 H41 106.6 . . ?
N41 C42 C46 115.0(14) . . ?
N41 C42 C43 100.5(11) . . ?
C46 C42 C43 112.7(11) . . ?
N41 C42 H42 109.4 . . ?
C46 C42 H42 109.4 . . ?
C43 C42 H42 109.4 . . ?
C44 C43 C42 104.9(14) . . ?
C44 C43 H43A 110.8 . . ?
C42 C43 H43A 110.8 . . ?
C44 C43 H43B 110.8 . . ?
C42 C43 H43B 110.8 . . ?
H43A C43 H43B 108.8 . . ?
C45 C44 C43 109.1(17) . . ?
C45 C44 H44A 109.9 . . ?
C43 C44 H44A 109.9 . . ?
C45 C44 H44B 109.9 . . ?
C43 C44 H44B 109.9 . . ?
H44A C44 H44B 108.3 . . ?
C44 C45 N41 100.7(14) . . ?
C44 C45 H45A 111.6 . . ?
N41 C45 H45A 111.6 . . ?
C44 C45 H45B 111.6 . . ?
N41 C45 H45B 111.6 . . ?
H45A C45 H45B 109.4 . . ?
O42 C46 O41 140(3) . . ?
O42 C46 C42 110(2) . . ?
O41 C46 C42 110(2) . . ?
C4 C5 C6 121.8(5) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 117.9(5) . . ?
C5 C6 C0 120.2(4) . 44_565 ?
C1 C6 C0 121.9(4) . 44_565 ?
C2 C0 C6 111.8(3) . 41_546 ?
C2 C0 H0A 109.3 . . ?
C6 C0 H0A 109.3 41_546 . ?
C2 C0 H0B 109.3 . . ?
C6 C0 H0B 109.3 41_546 . ?
H0A C0 H0B 107.9 . . ?
C05 O01 C02 111.6(15) . . ?
O01 C02 C03 104.9(18) . . ?
O01 C02 H02A 110.8 . . ?
C03 C02 H02A 110.8 . . ?
O01 C02 H02B 110.8 . . ?
C03 C02 H02B 110.8 . . ?
H02A C02 H02B 108.8 . . ?
C04 C03 C02 99.9(19) . . ?
C04 C03 H03A 111.8 . . ?
C02 C03 H03A 111.8 . . ?
C04 C03 H03B 111.8 . . ?
C02 C03 H03B 111.8 . . ?
H03A C03 H03B 109.5 . . ?
C03 C04 C05 101(2) . . ?
C03 C04 H04A 111.6 . . ?
C05 C04 H04A 111.6 . . ?
C03 C04 H04B 111.6 . . ?
C05 C04 H04B 111.6 . . ?
H04A C04 H04B 109.4 . . ?
O01 C05 C04 105.7(17) . . ?
O01 C05 H05A 110.6 . . ?
C04 C05 H05A 110.6 . . ?
O01 C05 H05B 110.6 . . ?
C04 C05 H05B 110.6 . . ?
H05A C05 H05B 108.7 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1 O1 0.84 2.02 2.693(4) 136.4 44_565
O1 H1 O1 0.84 2.02 2.693(4) 136.4 44_565
N41 H41 O42 1.00 1.82 2.735(18) 150.2 14_667
C45 H45B O42 0.99 2.6 3.383(15) 136.4 74_565

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
1 0.000 0.000 0.000 125.2 113.4
2 0.428 -0.005 -0.004 16483.0 3981.0
3 0.500 0.000 0.500 125.3 113.4
4 0.500 0.500 0.000 125.3 113.4
5 0.000 0.500 0.500 125.3 113.4


#===END
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: H2O/THF'
_chemical_properties_physical    Efflorescent
