# Electronic Supplementary Material (ESI) for ChemComm.
# 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_1L
_database_code_depnum_ccdc_archive 'CCDC 1414108'
_audit_update_record             
;
2015-07-24 deposited with the CCDC.
2015-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C69 H66 Cd4 N12 O29'
_chemical_formula_sum            'C69 H66 Cd4 N12 O29'
_chemical_formula_weight         1976.98
_chemical_absolute_configuration rm

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   R32

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'

_cell_length_a                   26.9207(9)
_cell_length_b                   26.9207(9)
_cell_length_c                   20.9044(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     13120.2(14)
_cell_formula_units_Z            6
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2899
_cell_measurement_theta_min      2.5042
_cell_measurement_theta_max      29.2051

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5928
_exptl_absorpt_coefficient_mu    1.040
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.883
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean none
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            9211
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_sigmaI/netI    0.0637
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.51
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5159
_reflns_number_gt                3730
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0718P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(4)
_refine_ls_number_reflns         4749
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0612
_refine_ls_R_factor_gt           0.0455
_refine_ls_wR_factor_ref         0.1229
_refine_ls_wR_factor_gt          0.1133
_refine_ls_goodness_of_fit_ref   0.955
_refine_ls_restrained_S_all      0.955
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001

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
Cd1 Cd 1.3333 0.6667 0.97055(4) 0.0405(2) Uani 1 3 d S . .
Cd2 Cd 1.56641(2) 1.17178(2) 1.06030(3) 0.05482(19) Uani 1 1 d . . .
O11 O 1.3333 0.6667 1.0836(4) 0.051(2) Uani 1 3 d S . .
O8 O 1.5420(2) 1.1452(2) 0.9542(3) 0.0722(17) Uani 1 1 d . . .
C10 C 1.4560(3) 0.7408(3) 0.9807(3) 0.0358(16) Uani 1 1 d . . .
O2 O 1.4326(2) 0.7686(2) 0.9875(3) 0.0673(17) Uani 1 1 d . . .
N1 N 1.5504(2) 0.8269(2) 0.9722(3) 0.0411(14) Uani 1 1 d . . .
H1A H 1.5424 0.8491 0.9939 0.049 Uiso 1 1 calc R . .
O3 O 1.4265(2) 0.6871(2) 0.9703(3) 0.0630(15) Uani 1 1 d . . .
C8 C 1.5196(3) 0.7667(3) 0.9858(3) 0.0417(16) Uani 1 1 d . . .
H8A H 1.5312 0.7479 0.9537 0.050 Uiso 1 1 calc R . .
O10 O 1.3333 0.6667 0.8642(4) 0.068(3) Uani 1 3 d S . .
O6 O 1.9440(3) 1.0656(4) 0.8294(4) 0.104(2) Uani 1 1 d . . .
O9 O 1.5465(3) 1.0809(3) 1.0123(3) 0.0752(18) Uani 1 1 d . . .
C18 C 1.5406(3) 1.0969(3) 0.9608(4) 0.054(2) Uani 1 1 d . . .
C16 C 1.5291(4) 1.0619(4) 0.9016(4) 0.072(3) Uani 1 1 d . . .
H16A H 1.5480 1.0885 0.8660 0.086 Uiso 1 1 calc R . .
N4 N 1.4731(3) 1.1262(3) 1.1008(4) 0.066(2) Uani 1 1 d . . .
O5 O 1.8637(3) 1.0519(4) 0.7973(3) 0.092(2) Uani 1 1 d . . .
N3 N 1.5550(3) 1.0259(3) 0.9073(4) 0.065(2) Uani 1 1 d . . .
H3A H 1.5333 0.9892 0.9068 0.079 Uiso 1 1 calc R . .
C22 C 1.3735(4) 1.0675(5) 1.0901(5) 0.083(3) Uani 1 1 d . . .
H22A H 1.3430 1.0466 1.0624 0.100 Uiso 1 1 calc R . .
C14 C 1.8930(4) 1.0453(4) 0.8383(5) 0.063(2) Uani 1 1 d . . .
C23 C 1.4274(4) 1.0967(5) 1.0664(5) 0.078(3) Uani 1 1 d . . .
H23A H 1.4320 1.0956 1.0224 0.094 Uiso 1 1 calc R . .
C21 C 1.3632(4) 1.0677(5) 1.1516(6) 0.084(3) Uani 1 1 d . . .
O7 O 1.6450(3) 1.1009(2) 0.9149(3) 0.0649(15) Uani 1 1 d . . .
N2 N 1.8057(3) 0.9909(4) 0.9015(4) 0.078(2) Uani 1 1 d . . .
H2B H 1.7826 0.9555 0.8922 0.093 Uiso 1 1 calc R . .
O4 O 1.8141(3) 1.0763(3) 0.9357(4) 0.094(2) Uani 1 1 d . . .
C9 C 1.5360(4) 0.7541(4) 1.0509(4) 0.071(2) Uani 1 1 d . . .
H9A H 1.5769 0.7710 1.0534 0.106 Uiso 1 1 calc R . .
H9B H 1.5182 0.7134 1.0567 0.106 Uiso 1 1 calc R . .
H9C H 1.5231 0.7700 1.0838 0.106 Uiso 1 1 calc R . .
C3 C 1.7192(3) 0.9974(3) 0.9184(3) 0.050(2) Uani 1 1 d . . .
C1 C 1.6246(4) 0.9146(3) 0.9253(4) 0.054(2) Uani 1 1 d . . .
C4 C 1.6940(3) 1.0305(3) 0.9160(3) 0.0488(19) Uani 1 1 d . . .
H4A H 1.7175 1.0701 0.9130 0.059 Uiso 1 1 calc R . .
C15 C 1.6121(3) 1.0485(3) 0.9133(3) 0.0503(19) Uani 1 1 d . . .
C6 C 1.6001(4) 0.9486(3) 0.9223(3) 0.0492(19) Uani 1 1 d . . .
H6A H 1.5604 0.9325 0.9231 0.059 Uiso 1 1 calc R . .
C2 C 1.6830(4) 0.9387(3) 0.9208(4) 0.061(2) Uani 1 1 d . . .
H2A H 1.6987 0.9148 0.9194 0.074 Uiso 1 1 calc R . .
C5 C 1.6362(4) 1.0082(3) 0.9179(3) 0.0498(19) Uani 1 1 d . . .
C12 C 1.8673(4) 1.0125(5) 0.8991(5) 0.077(3) Uani 1 1 d . . .
H12A H 1.8852 1.0388 0.9351 0.092 Uiso 1 1 calc R . .
C7 C 1.5895(5) 0.8492(4) 0.9289(5) 0.082(3) Uani 1 1 d . . .
O1 O 1.5943(6) 0.8209(4) 0.8886(6) 0.224(8) Uani 1 1 d . . .
C13 C 1.8775(6) 0.9638(6) 0.9073(7) 0.123(5) Uani 1 1 d . . .
H13A H 1.8600 0.9440 0.9463 0.184 Uiso 1 1 calc R . .
H13B H 1.9181 0.9779 0.9091 0.184 Uiso 1 1 calc R . .
H13C H 1.8612 0.9380 0.8718 0.184 Uiso 1 1 calc R . .
C19 C 1.4647(5) 1.1328(6) 1.1600(6) 0.111(5) Uani 1 1 d . . .
H19A H 1.4955 1.1581 1.1851 0.134 Uiso 1 1 calc R . .
C17 C 1.4688(5) 1.0259(5) 0.8847(7) 0.116(5) Uani 1 1 d . . .
H17A H 1.4657 1.0049 0.8464 0.173 Uiso 1 1 calc R . .
H17B H 1.4520 1.0496 0.8777 0.173 Uiso 1 1 calc R . .
H17C H 1.4490 0.9996 0.9190 0.173 Uiso 1 1 calc R . .
C20 C 1.4091(5) 1.1022(7) 1.1875(7) 0.135(6) Uani 1 1 d . . .
H20A H 1.4045 1.1060 1.2310 0.162 Uiso 1 1 calc R . .
C11 C 1.7834(4) 1.0243(4) 0.9180(4) 0.067(2) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O10 2.222(9) . ?
Cd1 O3 2.284(5) 2_755 ?
Cd1 O3 2.284(5) 3_775 ?
Cd1 O3 2.284(5) . ?
Cd1 O11 2.362(8) . ?
Cd2 O5 2.303(6) 8_755 ?
Cd2 O8 2.322(7) . ?
Cd2 N4 2.335(7) . ?
Cd2 O6 2.368(7) 8_755 ?
Cd2 O3 2.388(5) 6_877 ?
Cd2 O9 2.442(6) . ?
Cd2 O2 2.504(6) 5_677 ?
Cd2 C14 2.702(10) 8_755 ?
Cd2 C18 2.734(8) . ?
O8 C18 1.290(9) . ?
C10 O2 1.203(8) . ?
C10 O3 1.272(8) . ?
C10 C8 1.495(9) . ?
O2 Cd2 2.504(5) 5_677 ?
N1 C7 1.286(10) . ?
N1 C8 1.430(8) . ?
O3 Cd2 2.388(5) 6_867 ?
C8 C9 1.521(10) . ?
O6 C14 1.211(10) . ?
O6 Cd2 2.368(7) 15_774 ?
O9 C18 1.199(9) . ?
C18 C16 1.490(12) . ?
C16 N3 1.456(12) . ?
C16 C17 1.458(14) . ?
N4 C19 1.286(13) . ?
N4 C23 1.299(12) . ?
O5 C14 1.236(11) . ?
O5 Cd2 2.303(6) 15_774 ?
N3 C15 1.345(10) . ?
C22 C21 1.316(14) . ?
C22 C23 1.352(13) . ?
C14 C12 1.504(14) . ?
C14 Cd2 2.702(10) 15_774 ?
C21 C20 1.343(16) . ?
C21 C21 1.529(17) 12_767 ?
O7 C15 1.234(9) . ?
N2 C11 1.350(12) . ?
N2 C12 1.461(12) . ?
O4 C11 1.273(11) . ?
C3 C4 1.363(11) . ?
C3 C2 1.382(10) . ?
C3 C11 1.505(12) . ?
C1 C2 1.372(12) . ?
C1 C6 1.372(12) . ?
C1 C7 1.526(11) . ?
C4 C5 1.361(11) . ?
C15 C5 1.521(12) . ?
C6 C5 1.403(10) . ?
C12 C13 1.476(16) . ?
C7 O1 1.187(11) . ?
C19 C20 1.419(15) . ?

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
O10 Cd1 O3 89.89(17) . 2_755 ?
O10 Cd1 O3 89.89(17) . 3_775 ?
O3 Cd1 O3 120.000(5) 2_755 3_775 ?
O10 Cd1 O3 89.89(17) . . ?
O3 Cd1 O3 120.000(6) 2_755 . ?
O3 Cd1 O3 120.000(2) 3_775 . ?
O10 Cd1 O11 180.000(4) . . ?
O3 Cd1 O11 90.11(17) 2_755 . ?
O3 Cd1 O11 90.11(17) 3_775 . ?
O3 Cd1 O11 90.11(17) . . ?
O5 Cd2 O8 129.1(2) 8_755 . ?
O5 Cd2 N4 103.4(3) 8_755 . ?
O8 Cd2 N4 96.9(3) . . ?
O5 Cd2 O6 53.7(3) 8_755 8_755 ?
O8 Cd2 O6 171.9(3) . 8_755 ?
N4 Cd2 O6 89.3(3) . 8_755 ?
O5 Cd2 O3 135.1(3) 8_755 6_877 ?
O8 Cd2 O3 85.5(2) . 6_877 ?
N4 Cd2 O3 98.6(2) . 6_877 ?
O6 Cd2 O3 88.4(2) 8_755 6_877 ?
O5 Cd2 O9 80.0(3) 8_755 . ?
O8 Cd2 O9 54.01(19) . . ?
N4 Cd2 O9 89.0(3) . . ?
O6 Cd2 O9 131.7(2) 8_755 . ?
O3 Cd2 O9 139.4(2) 6_877 . ?
O5 Cd2 O2 83.0(3) 8_755 5_677 ?
O8 Cd2 O2 82.1(2) . 5_677 ?
N4 Cd2 O2 172.2(2) . 5_677 ?
O6 Cd2 O2 91.1(3) 8_755 5_677 ?
O3 Cd2 O2 73.65(17) 6_877 5_677 ?
O9 Cd2 O2 96.5(2) . 5_677 ?
O5 Cd2 C14 27.1(2) 8_755 8_755 ?
O8 Cd2 C14 155.4(2) . 8_755 ?
N4 Cd2 C14 97.6(3) . 8_755 ?
O6 Cd2 C14 26.6(3) 8_755 8_755 ?
O3 Cd2 C14 111.9(3) 6_877 8_755 ?
O9 Cd2 C14 106.4(2) . 8_755 ?
O2 Cd2 C14 86.2(2) 5_677 8_755 ?
O5 Cd2 C18 103.4(3) 8_755 . ?
O8 Cd2 C18 28.1(2) . . ?
N4 Cd2 C18 94.5(3) . . ?
O6 Cd2 C18 156.9(2) 8_755 . ?
O3 Cd2 C18 113.4(2) 6_877 . ?
O9 Cd2 C18 26.0(2) . . ?
O2 Cd2 C18 88.1(2) 5_677 . ?
C14 Cd2 C18 130.5(3) 8_755 . ?
C18 O8 Cd2 94.0(5) . . ?
O2 C10 O3 120.2(6) . . ?
O2 C10 C8 122.3(6) . . ?
O3 C10 C8 117.5(5) . . ?
C10 O2 Cd2 149.5(6) . 5_677 ?
C7 N1 C8 123.0(6) . . ?
C10 O3 Cd1 105.0(4) . . ?
C10 O3 Cd2 143.2(4) . 6_867 ?
Cd1 O3 Cd2 111.3(2) . 6_867 ?
N1 C8 C10 113.3(6) . . ?
N1 C8 C9 111.2(6) . . ?
C10 C8 C9 110.5(6) . . ?
C14 O6 Cd2 92.3(7) . 15_774 ?
C18 O9 Cd2 90.7(5) . . ?
O9 C18 O8 121.0(8) . . ?
O9 C18 C16 122.8(8) . . ?
O8 C18 C16 116.1(8) . . ?
O9 C18 Cd2 63.3(5) . . ?
O8 C18 Cd2 57.9(4) . . ?
C16 C18 Cd2 173.4(6) . . ?
N3 C16 C17 108.8(8) . . ?
N3 C16 C18 109.6(7) . . ?
C17 C16 C18 115.6(10) . . ?
C19 N4 C23 116.1(8) . . ?
C19 N4 Cd2 119.6(7) . . ?
C23 N4 Cd2 124.2(7) . . ?
C14 O5 Cd2 94.7(6) . 15_774 ?
C15 N3 C16 121.6(7) . . ?
C21 C22 C23 121.6(11) . . ?
O6 C14 O5 119.2(10) . . ?
O6 C14 C12 118.7(10) . . ?
O5 C14 C12 122.1(8) . . ?
O6 C14 Cd2 61.1(6) . 15_774 ?
O5 C14 Cd2 58.2(5) . 15_774 ?
C12 C14 Cd2 177.6(7) . 15_774 ?
N4 C23 C22 124.4(10) . . ?
C22 C21 C20 115.2(9) . . ?
C22 C21 C21 124.7(13) . 12_767 ?
C20 C21 C21 119.7(14) . 12_767 ?
C11 N2 C12 122.6(9) . . ?
C4 C3 C2 117.0(8) . . ?
C4 C3 C11 120.8(7) . . ?
C2 C3 C11 122.2(8) . . ?
C2 C1 C6 120.1(7) . . ?
C2 C1 C7 116.8(8) . . ?
C6 C1 C7 123.0(8) . . ?
C5 C4 C3 122.9(7) . . ?
O7 C15 N3 121.8(8) . . ?
O7 C15 C5 119.5(7) . . ?
N3 C15 C5 118.7(7) . . ?
C1 C6 C5 118.5(8) . . ?
C1 C2 C3 121.9(9) . . ?
C4 C5 C6 119.5(8) . . ?
C4 C5 C15 119.1(7) . . ?
C6 C5 C15 121.4(8) . . ?
C13 C12 N2 108.8(9) . . ?
C13 C12 C14 112.6(9) . . ?
N2 C12 C14 111.2(8) . . ?
O1 C7 N1 121.7(9) . . ?
O1 C7 C1 120.1(8) . . ?
N1 C7 C1 117.7(7) . . ?
N4 C19 C20 121.2(12) . . ?
C21 C20 C19 120.9(12) . . ?
O4 C11 N2 123.1(9) . . ?
O4 C11 C3 119.0(9) . . ?
N2 C11 C3 117.8(8) . . ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.087

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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
_platon_squeeze_void_content
1 0.000 0.000 0.000 21 1 ' '
2 0.000 0.000 0.500 214 59 ' '
3 0.000 0.243 0.000 181 27 ' '
4 -0.091 0.333 0.333 184 27 ' '
5 0.091 0.424 0.667 184 27 ' '
6 0.243 1.000 0.000 181 27 ' '
7 0.333 0.667 0.167 214 58 ' '
8 0.333 0.909 0.667 184 27 ' '
9 0.424 0.091 0.333 184 27 ' '
10 0.333 0.667 0.667 20 1 ' '
11 0.576 0.667 0.667 184 27 ' '
12 0.667 0.333 0.833 214 58 ' '
13 0.667 0.576 0.333 184 27 ' '
14 0.757 0.757 0.000 181 27 ' '
15 0.667 0.333 0.333 20 1 ' '
_platon_squeeze_details          
;
;
####################################################################### 
# 
# 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_1D
_database_code_depnum_ccdc_archive 'CCDC 1414109'
_audit_update_record             
;
2015-07-24 deposited with the CCDC.
2015-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C69 H66 Cd4 N12 O29'
_chemical_formula_sum            'C69 H66 Cd4 N12 O29'
_chemical_formula_weight         1976.98
_chemical_absolute_configuration rm

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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           hexagonal
_symmetry_space_group_name_H-M   R32

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'y+2/3, x+1/3, -z+1/3'
'x-y+2/3, -y+1/3, -z+1/3'
'-x+2/3, -x+y+1/3, -z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'y+1/3, x+2/3, -z+2/3'
'x-y+1/3, -y+2/3, -z+2/3'
'-x+1/3, -x+y+2/3, -z+2/3'

_cell_length_a                   26.8706(5)
_cell_length_b                   26.8706(5)
_cell_length_c                   20.9000(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_volume                     13068.7(8)
_cell_formula_units_Z            6
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2641
_cell_measurement_theta_min      2.6040
_cell_measurement_theta_max      26.3520

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             5928.0
_exptl_absorpt_coefficient_mu    1.044
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.882
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(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  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean none
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            7830
_diffrn_reflns_av_R_equivalents  0.0475
_diffrn_reflns_av_sigmaI/netI    0.0881
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.51
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5129
_reflns_number_gt                3595
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker FRAMBO'
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_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)+(0.0615P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.07(5)
_refine_ls_number_reflns         4817
_refine_ls_number_parameters     343
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0785
_refine_ls_R_factor_gt           0.0545
_refine_ls_wR_factor_ref         0.1319
_refine_ls_wR_factor_gt          0.1206
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.006
_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
Cd1 Cd -0.3333 0.3333 0.02898(5) 0.0359(3) Uani 1 3 d S . .
Cd2 Cd -0.56614(3) -0.17166(3) -0.05987(4) 0.0522(2) Uani 1 1 d . . .
O11 O -0.3333 0.3333 -0.0837(4) 0.040(2) Uani 1 3 d S . .
O8 O -0.5417(3) -0.1446(3) 0.0472(4) 0.070(2) Uani 1 1 d . . .
C10 C -0.4568(3) 0.2592(3) 0.0187(4) 0.034(2) Uani 1 1 d . . .
O2 O -0.4326(2) 0.2316(3) 0.0121(4) 0.0593(19) Uani 1 1 d . . .
N1 N -0.5503(3) 0.1726(3) 0.0269(3) 0.0370(17) Uani 1 1 d . . .
H1A H -0.5405 0.1508 0.0072 0.044 Uiso 1 1 calc R . .
O3 O -0.4270(2) 0.3124(3) 0.0293(3) 0.0539(18) Uani 1 1 d . . .
C8 C -0.5192(4) 0.2332(3) 0.0136(4) 0.037(2) Uani 1 1 d . . .
H8A H -0.5310 0.2518 0.0457 0.044 Uiso 1 1 calc R . .
O10 O -0.3333 0.3333 0.1355(5) 0.075(4) Uani 1 3 d S . .
O6 O -0.9443(4) -0.0656(4) 0.1726(4) 0.095(3) Uani 1 1 d . . .
O9 O -0.5462(4) -0.0808(3) -0.0124(3) 0.071(2) Uani 1 1 d . . .
C18 C -0.5402(4) -0.0972(4) 0.0395(5) 0.051(3) Uani 1 1 d . . .
C16 C -0.5291(5) -0.0621(4) 0.0996(5) 0.067(3) Uani 1 1 d . . .
H16A H -0.5479 -0.0886 0.1354 0.080 Uiso 1 1 calc R . .
N4 N -0.4730(4) -0.1262(4) -0.1007(5) 0.068(3) Uani 1 1 d . . .
O5 O -0.8636(3) -0.0531(4) 0.2040(4) 0.085(3) Uani 1 1 d . . .
N3 N -0.5542(4) -0.0262(3) 0.0934(4) 0.061(3) Uani 1 1 d . . .
H3A H -0.5325 0.0106 0.0945 0.073 Uiso 1 1 calc R . .
C22 C -0.3732(4) -0.0673(5) -0.0899(6) 0.078(4) Uani 1 1 d . . .
H22A H -0.3429 -0.0457 -0.0621 0.094 Uiso 1 1 calc R . .
C14 C -0.8928(5) -0.0464(5) 0.1636(6) 0.057(3) Uani 1 1 d . . .
C23 C -0.4275(5) -0.0986(6) -0.0671(5) 0.078(4) Uani 1 1 d . . .
H23A H -0.4320 -0.1001 -0.0229 0.094 Uiso 1 1 calc R . .
C21 C -0.3633(5) -0.0675(5) -0.1518(7) 0.077(4) Uani 1 1 d . . .
O7 O -0.6450(3) -0.1014(3) 0.0850(3) 0.064(2) Uani 1 1 d . . .
N2 N -0.8059(4) 0.0079(4) 0.0995(5) 0.078(3) Uani 1 1 d . . .
H2B H -0.7827 0.0432 0.1096 0.093 Uiso 1 1 calc R . .
O4 O -0.8136(4) -0.0767(4) 0.0639(4) 0.086(3) Uani 1 1 d . . .
C9 C -0.5361(4) 0.2454(4) -0.0517(5) 0.063(3) Uani 1 1 d . . .
H9A H -0.5771 0.2284 -0.0538 0.095 Uiso 1 1 calc R . .
H9B H -0.5234 0.2294 -0.0846 0.095 Uiso 1 1 calc R . .
H9C H -0.5185 0.2862 -0.0577 0.095 Uiso 1 1 calc R . .
C3 C -0.7190(4) 0.0016(4) 0.0821(4) 0.047(3) Uani 1 1 d . . .
C1 C -0.6249(5) 0.0849(4) 0.0740(5) 0.053(3) Uani 1 1 d . . .
C4 C -0.6939(4) -0.0312(4) 0.0849(4) 0.043(2) Uani 1 1 d . . .
H4A H -0.7171 -0.0708 0.0890 0.051 Uiso 1 1 calc R . .
C15 C -0.6121(4) -0.0496(4) 0.0858(4) 0.052(3) Uani 1 1 d . . .
C6 C -0.6008(4) 0.0511(4) 0.0781(4) 0.044(2) Uani 1 1 d . . .
H6A H -0.5610 0.0674 0.0785 0.053 Uiso 1 1 calc R . .
C2 C -0.6841(5) 0.0606(4) 0.0787(5) 0.058(3) Uani 1 1 d . . .
H2A H -0.7003 0.0841 0.0796 0.069 Uiso 1 1 calc R . .
C5 C -0.6359(4) -0.0082(3) 0.0819(4) 0.042(2) Uani 1 1 d . . .
C12 C -0.8675(5) -0.0130(5) 0.1025(5) 0.069(3) Uani 1 1 d . . .
H12A H -0.8859 -0.0389 0.0662 0.083 Uiso 1 1 calc R . .
C7 C -0.5924(5) 0.1496(5) 0.0670(6) 0.089(5) Uani 1 1 d . . .
O1 O -0.5960(6) 0.1780(5) 0.1113(5) 0.155(5) Uani 1 1 d U . .
C13 C -0.8773(7) 0.0358(7) 0.0964(8) 0.122(6) Uani 1 1 d . . .
H13A H -0.8598 0.0564 0.0577 0.183 Uiso 1 1 calc R . .
H13B H -0.8607 0.0610 0.1324 0.183 Uiso 1 1 calc R . .
H13C H -0.9179 0.0220 0.0951 0.183 Uiso 1 1 calc R . .
C19 C -0.4642(6) -0.1317(7) -0.1602(7) 0.112(6) Uani 1 1 d . . .
H19A H -0.4948 -0.1570 -0.1857 0.134 Uiso 1 1 calc R . .
C17 C -0.4682(6) -0.0255(6) 0.1156(8) 0.115(6) Uani 1 1 d . . .
H17A H -0.4648 -0.0059 0.1552 0.173 Uiso 1 1 calc R . .
H17B H -0.4494 0.0022 0.0822 0.173 Uiso 1 1 calc R . .
H17C H -0.4506 -0.0488 0.1200 0.173 Uiso 1 1 calc R . .
C20 C -0.4097(5) -0.1005(8) -0.1868(8) 0.126(6) Uani 1 1 d . . .
H20A H -0.4055 -0.1027 -0.2308 0.151 Uiso 1 1 calc R . .
C11 C -0.7824(5) -0.0257(5) 0.0813(5) 0.069(3) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 O10 2.226(11) . ?
Cd1 O3 2.288(5) 2_565 ?
Cd1 O3 2.288(5) 3_455 ?
Cd1 O3 2.288(5) . ?
Cd1 O11 2.355(9) . ?
Cd2 O5 2.290(7) 14_454 ?
Cd2 N4 2.330(8) . ?
Cd2 O8 2.342(8) . ?
Cd2 O6 2.342(8) 14_454 ?
Cd2 O3 2.390(6) 6_445 ?
Cd2 O9 2.434(7) . ?
Cd2 O2 2.507(7) 5 ?
Cd2 C14 2.668(11) 14_454 ?
Cd2 C18 2.722(11) . ?
O8 C18 1.265(11) . ?
C10 O2 1.216(9) . ?
C10 O3 1.261(9) . ?
C10 C8 1.462(11) . ?
O2 Cd2 2.507(7) 5 ?
N1 C7 1.291(11) . ?
N1 C8 1.436(10) . ?
O3 Cd2 2.390(6) 6_455 ?
C8 C9 1.526(12) . ?
O6 C14 1.226(12) . ?
O6 Cd2 2.342(8) 9_345 ?
O9 C18 1.211(11) . ?
C18 C16 1.509(14) . ?
C16 N3 1.433(14) . ?
C16 C17 1.464(15) . ?
N4 C23 1.278(14) . ?
N4 C19 1.287(15) . ?
O5 C14 1.225(13) . ?
O5 Cd2 2.291(7) 9_345 ?
N3 C15 1.365(12) . ?
C22 C21 1.321(16) . ?
C22 C23 1.356(14) . ?
C14 C12 1.513(16) . ?
C14 Cd2 2.668(11) 9_345 ?
C21 C20 1.331(18) . ?
C21 C21 1.52(2) 18_444 ?
O7 C15 1.219(11) . ?
N2 C11 1.389(15) . ?
N2 C12 1.459(14) . ?
O4 C11 1.251(13) . ?
C3 C4 1.352(13) . ?
C3 C2 1.381(13) . ?
C3 C11 1.480(14) . ?
C1 C6 1.356(14) . ?
C1 C2 1.388(14) . ?
C1 C7 1.511(14) . ?
C4 C5 1.360(13) . ?
C15 C5 1.540(14) . ?
C6 C5 1.389(11) . ?
C12 C13 1.467(17) . ?
C7 O1 1.234(12) . ?
C19 C20 1.389(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
O10 Cd1 O3 89.84(18) . 2_565 ?
O10 Cd1 O3 89.84(18) . 3_455 ?
O3 Cd1 O3 119.999(3) 2_565 3_455 ?
O10 Cd1 O3 89.84(18) . . ?
O3 Cd1 O3 119.999(2) 2_565 . ?
O3 Cd1 O3 119.999(2) 3_455 . ?
O10 Cd1 O11 180.000(1) . . ?
O3 Cd1 O11 90.16(18) 2_565 . ?
O3 Cd1 O11 90.16(18) 3_455 . ?
O3 Cd1 O11 90.16(18) . . ?
O5 Cd2 N4 102.9(4) 14_454 . ?
O5 Cd2 O8 128.3(3) 14_454 . ?
N4 Cd2 O8 97.2(3) . . ?
O5 Cd2 O6 54.6(3) 14_454 14_454 ?
N4 Cd2 O6 89.4(4) . 14_454 ?
O8 Cd2 O6 171.4(3) . 14_454 ?
O5 Cd2 O3 136.0(3) 14_454 6_445 ?
N4 Cd2 O3 98.5(3) . 6_445 ?
O8 Cd2 O3 85.6(2) . 6_445 ?
O6 Cd2 O3 88.0(3) 14_454 6_445 ?
O5 Cd2 O9 79.1(3) 14_454 . ?
N4 Cd2 O9 89.1(3) . . ?
O8 Cd2 O9 54.0(2) . . ?
O6 Cd2 O9 131.9(3) 14_454 . ?
O3 Cd2 O9 139.6(2) 6_445 . ?
O5 Cd2 O2 83.4(3) 14_454 5 ?
N4 Cd2 O2 172.2(3) . 5 ?
O8 Cd2 O2 82.0(2) . 5 ?
O6 Cd2 O2 90.7(3) 14_454 5 ?
O3 Cd2 O2 73.7(2) 6_445 5 ?
O9 Cd2 O2 96.6(3) . 5 ?
O5 Cd2 C14 27.3(3) 14_454 14_454 ?
N4 Cd2 C14 97.3(4) . 14_454 ?
O8 Cd2 C14 154.7(3) . 14_454 ?
O6 Cd2 C14 27.3(3) 14_454 14_454 ?
O3 Cd2 C14 112.5(3) 6_445 14_454 ?
O9 Cd2 C14 105.7(3) . 14_454 ?
O2 Cd2 C14 86.3(3) 5 14_454 ?
O5 Cd2 C18 102.9(3) 14_454 . ?
N4 Cd2 C18 94.7(4) . . ?
O8 Cd2 C18 27.7(3) . . ?
O6 Cd2 C18 157.4(3) 14_454 . ?
O3 Cd2 C18 113.2(3) 6_445 . ?
O9 Cd2 C18 26.4(2) . . ?
O2 Cd2 C18 88.2(3) 5 . ?
C14 Cd2 C18 130.2(3) 14_454 . ?
C18 O8 Cd2 93.1(7) . . ?
O2 C10 O3 118.8(8) . . ?
O2 C10 C8 122.3(8) . . ?
O3 C10 C8 118.8(7) . . ?
C10 O2 Cd2 149.5(6) . 5 ?
C7 N1 C8 122.9(8) . . ?
C10 O3 Cd1 106.0(5) . . ?
C10 O3 Cd2 142.6(5) . 6_455 ?
Cd1 O3 Cd2 110.9(2) . 6_455 ?
N1 C8 C10 114.1(7) . . ?
N1 C8 C9 110.5(7) . . ?
C10 C8 C9 110.9(7) . . ?
C14 O6 Cd2 91.3(8) . 9_345 ?
C18 O9 Cd2 90.2(6) . . ?
O9 C18 O8 122.4(10) . . ?
O9 C18 C16 122.6(9) . . ?
O8 C18 C16 114.9(10) . . ?
O9 C18 Cd2 63.4(6) . . ?
O8 C18 Cd2 59.2(6) . . ?
C16 C18 Cd2 173.3(7) . . ?
N3 C16 C17 108.2(9) . . ?
N3 C16 C18 109.4(8) . . ?
C17 C16 C18 114.6(12) . . ?
C23 N4 C19 114.8(10) . . ?
C23 N4 Cd2 124.6(8) . . ?
C19 N4 Cd2 120.4(9) . . ?
C14 O5 Cd2 93.8(7) . 9_345 ?
C15 N3 C16 120.8(8) . . ?
C21 C22 C23 119.9(12) . . ?
O6 C14 O5 120.3(11) . . ?
O6 C14 C12 117.1(12) . . ?
O5 C14 C12 122.6(10) . . ?
O6 C14 Cd2 61.4(7) . 9_345 ?
O5 C14 Cd2 58.9(6) . 9_345 ?
C12 C14 Cd2 176.6(8) . 9_345 ?
N4 C23 C22 126.0(11) . . ?
C20 C21 C22 114.7(11) . . ?
C20 C21 C21 121.1(16) . 18_444 ?
C22 C21 C21 123.9(15) . 18_444 ?
C11 N2 C12 124.0(10) . . ?
C4 C3 C2 118.3(10) . . ?
C4 C3 C11 120.2(9) . . ?
C2 C3 C11 121.5(10) . . ?
C6 C1 C2 119.8(10) . . ?
C6 C1 C7 125.6(10) . . ?
C2 C1 C7 114.5(11) . . ?
C3 C4 C5 122.2(9) . . ?
O7 C15 N3 122.5(10) . . ?
O7 C15 C5 119.8(9) . . ?
N3 C15 C5 117.6(8) . . ?
C1 C6 C5 119.5(10) . . ?
C1 C2 C3 120.4(11) . . ?
C4 C5 C6 119.4(10) . . ?
C4 C5 C15 117.7(8) . . ?
C6 C5 C15 122.8(10) . . ?
N2 C12 C13 109.2(11) . . ?
N2 C12 C14 110.6(10) . . ?
C13 C12 C14 112.1(10) . . ?
O1 C7 N1 120.7(11) . . ?
O1 C7 C1 117.4(10) . . ?
N1 C7 C1 118.5(9) . . ?
N4 C19 C20 121.2(14) . . ?
C21 C20 C19 122.3(15) . . ?
O4 C11 N2 121.2(11) . . ?
O4 C11 C3 121.5(12) . . ?
N2 C11 C3 117.3(10) . . ?

_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.992
_refine_diff_density_max         1.020
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.102
# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
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
_platon_squeeze_void_content
1 0.000 0.000 0.000 45 5 ' '
2 0.000 0.000 0.500 214 67 ' '
3 -0.095 0.572 0.333 180 35 ' '
4 0.095 0.666 0.667 180 35 ' '
5 0.000 0.759 0.000 175 35 ' '
6 0.241 0.241 0.000 175 35 ' '
7 0.334 0.667 0.167 215 66 ' '
8 0.333 0.428 0.667 180 35 ' '
9 0.428 0.333 0.333 180 35 ' '
10 0.340 0.673 0.667 39 5 ' '
11 0.574 0.908 0.667 177 35 ' '
12 0.667 0.333 0.833 214 66 ' '
13 0.667 0.095 0.333 180 35 ' '
14 0.667 0.333 0.333 37 5 ' '
15 0.759 1.000 0.000 174 35 ' '
_platon_squeeze_details          
;
;

#end
