# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_1
_database_code_depnum_ccdc_archive 'CCDC 1817693'
_audit_update_record             
;
2018-01-17 deposited with the CCDC.
2018-04-03 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            'compound 1'
_chemical_melting_point          ?
_chemical_formula_moiety         'C29 H17 Eu Na2 O14 S2'
_chemical_formula_sum            'C29 H17 Eu Na2 O14 S2'
_chemical_formula_weight         851.50

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Eu Eu -0.1578 3.6682 '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'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_H-M_alt        'P n m a'
_space_group_name_Hall           '-P 2ac 2n'

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

_cell_length_a                   26.6907(19)
_cell_length_b                   22.7441(16)
_cell_length_c                   5.7141(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     3468.8(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    168(2)
_cell_measurement_reflns_used    3986
_cell_measurement_theta_min      2.332
_cell_measurement_theta_max      24.995

_exptl_crystal_description       BULK
_exptl_crystal_colour            COLORLESS
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_F_000             1680
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.030
_exptl_crystal_size_mid          0.020
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    2.017
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.953
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_process_details   'SADABS, Bruker'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      168(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'BRUKER apex II'
_diffrn_measurement_method       '0.5 wide w/ exposures'
_diffrn_detector_area_resol_mean 0
_diffrn_reflns_number            11364
_diffrn_reflns_av_unetI/netI     0.0481
_diffrn_reflns_av_R_equivalents  0.0569
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_limit_l_max       4
_diffrn_reflns_theta_min         3.053
_diffrn_reflns_theta_max         22.994
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.768
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.768
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.768
_reflns_number_total             2482
_reflns_number_gt                1932
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_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)+(0.0568P)²+7.8872P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2482
_refine_ls_number_parameters     223
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0415
_refine_ls_wR_factor_ref         0.1170
_refine_ls_wR_factor_gt          0.1076
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_restrained_S_all      1.121
_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
Eu1 Eu 0.14335(2) 0.2500 0.23515(9) 0.0224(2) Uani 1 2 d S T P . .
S1 S 0.39395(6) 0.50178(8) 0.0457(3) 0.0203(4) Uani 1 1 d . . . . .
Na1 Na 0.12910(11) 0.35629(12) 0.7779(5) 0.0288(7) Uani 1 1 d . . . . .
O1 O 0.1609(3) 0.2500 0.8162(12) 0.0280(17) Uani 1 2 d S T P . .
O2 O 0.58618(17) 0.31271(19) 0.0428(8) 0.0261(12) Uani 1 1 d . . . . .
O3 O 0.57709(17) 0.31992(19) 0.4224(8) 0.0262(11) Uani 1 1 d . . . . .
O4 O 0.18550(18) 0.3389(2) 0.1563(8) 0.0295(12) Uani 1 1 d . . . . .
O5 O 0.40132(17) 0.5496(2) 0.2071(8) 0.0289(12) Uani 1 1 d . . . . .
O6 O 0.2106(3) 0.2500 0.5096(13) 0.0385(19) Uani 1 2 d S T P . .
O7 O 0.39333(17) 0.5130(2) -0.2015(8) 0.0301(13) Uani 1 1 d . . . . .
O8 O 0.18991(19) 0.3790(2) 0.5138(9) 0.0370(13) Uani 1 1 d . . . . .
C1 C 0.2035(4) 0.2500 0.7275(18) 0.027(2) Uani 1 2 d S T P . .
H3 H 0.2035 0.2060 0.7275 0.032 Uiso 0.5 1 calc R U P . .
C2 C 0.5636(2) 0.3331(3) 0.2182(13) 0.0221(17) Uani 1 1 d . . . . .
C3 C 0.5193(2) 0.3730(3) 0.1812(11) 0.0196(16) Uani 1 1 d . . . . .
C4 C 0.2046(3) 0.3734(3) 0.3106(13) 0.0262(18) Uani 1 1 d . . . . .
C5 C 0.4418(2) 0.4501(3) 0.1028(12) 0.0184(16) Uani 1 1 d . . . . .
C6 C 0.3376(2) 0.4657(3) 0.1216(12) 0.0178(15) Uani 1 1 d . . . . .
C7 C 0.3156(3) 0.4763(3) 0.3357(12) 0.0224(17) Uani 1 1 d . . . . .
H4 H 0.3303 0.5030 0.4433 0.027 Uiso 1 1 calc R U . . .
C8 C 0.2505(3) 0.4074(3) 0.2354(12) 0.0216(16) Uani 1 1 d . . . . .
C9 C 0.4662(3) 0.4507(3) 0.3152(12) 0.0244(17) Uani 1 1 d . . . . .
H5 H 0.4565 0.4777 0.4337 0.029 Uiso 1 1 calc R U . . .
C10 C 0.4948(3) 0.3725(3) -0.0301(13) 0.0309(19) Uani 1 1 d . . . . .
H6 H 0.5052 0.3461 -0.1494 0.037 Uiso 1 1 calc R U . . .
C11 C 0.2718(3) 0.4474(3) 0.3908(12) 0.0251(17) Uani 1 1 d . . . . .
H7 H 0.2560 0.4549 0.5366 0.030 Uiso 1 1 calc R U . . .
C12 C 0.2731(3) 0.3978(3) 0.0226(12) 0.0277(18) Uani 1 1 d . . . . .
H8 H 0.2586 0.3710 -0.0852 0.033 Uiso 1 1 calc R U . . .
C13 C 0.3169(2) 0.4269(3) -0.0357(12) 0.0263(17) Uani 1 1 d . . . . .
H9 H 0.3325 0.4201 -0.1827 0.032 Uiso 1 1 calc R U . . .
C14 C 0.5049(3) 0.4116(3) 0.3534(13) 0.0277(18) Uani 1 1 d . . . . .
H10 H 0.5216 0.4113 0.5001 0.033 Uiso 1 1 calc R U . . .
C15 C 0.4554(3) 0.4097(3) -0.0699(13) 0.0296(18) Uani 1 1 d . . . . .
H11 H 0.4375 0.4081 -0.2135 0.036 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Eu1 O4 2.358(4) . ?
Eu1 O4 2.358(4) 7_565 ?
Eu1 O6 2.383(7) . ?
Eu1 O1 2.439(7) 1_554 ?
Eu1 O2 2.444(4) 4_455 ?
Eu1 O2 2.444(4) 6_556 ?
Eu1 O3 2.543(4) 4_455 ?
Eu1 O3 2.543(4) 6_556 ?
Eu1 C2 2.858(7) 4_455 ?
Eu1 C2 2.858(7) 6_556 ?
Eu1 C1 3.239(11) . ?
Eu1 Na1 3.580(3) 7_564 ?
S1 O7 1.435(5) . ?
S1 O5 1.440(5) . ?
S1 C6 1.766(6) . ?
S1 C5 1.768(6) . ?
Na1 O8 2.276(5) . ?
Na1 O5 2.324(5) 2_565 ?
Na1 O3 2.354(5) 6_557 ?
Na1 O2 2.378(5) 6_556 ?
Na1 O1 2.572(4) . ?
Na1 O4 2.664(6) 1_556 ?
Na1 Eu1 3.580(3) 1_556 ?
O1 C1 1.244(12) . ?
O1 Eu1 2.439(7) 1_556 ?
O1 Na1 2.572(4) 7_565 ?
O2 C2 1.257(8) . ?
O2 Na1 2.378(5) 6_656 ?
O2 Eu1 2.444(4) 6_656 ?
O3 C2 1.257(8) . ?
O3 Na1 2.354(5) 6_657 ?
O3 Eu1 2.543(4) 6_656 ?
O4 C4 1.286(8) . ?
O4 Na1 2.664(6) 1_554 ?
O5 Na1 2.324(5) 2_564 ?
O6 C1 1.259(11) . ?
O8 C4 1.232(8) . ?
C1 H3 1.0000 . ?
C2 C3 1.505(9) . ?
C2 Eu1 2.858(7) 6_656 ?
C3 C14 1.374(9) . ?
C3 C10 1.374(9) . ?
C4 C8 1.510(10) . ?
C5 C9 1.377(9) . ?
C5 C15 1.395(9) . ?
C6 C13 1.376(9) . ?
C6 C7 1.379(9) . ?
C7 C11 1.376(9) . ?
C7 H4 0.9500 . ?
C8 C12 1.376(9) . ?
C8 C11 1.394(9) . ?
C9 C14 1.380(9) . ?
C9 H5 0.9500 . ?
C10 C15 1.369(9) . ?
C10 H6 0.9500 . ?
C11 H7 0.9500 . ?
C12 C13 1.383(9) . ?
C12 H8 0.9500 . ?
C13 H9 0.9500 . ?
C14 H10 0.9500 . ?
C15 H11 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4 Eu1 O4 118.1(2) . 7_565 ?
O4 Eu1 O6 76.50(15) . . ?
O4 Eu1 O6 76.50(15) 7_565 . ?
O4 Eu1 O1 73.78(14) . 1_554 ?
O4 Eu1 O1 73.78(14) 7_565 1_554 ?
O6 Eu1 O1 120.1(3) . 1_554 ?
O4 Eu1 O2 153.87(16) . 4_455 ?
O4 Eu1 O2 84.07(16) 7_565 4_455 ?
O6 Eu1 O2 97.37(19) . 4_455 ?
O1 Eu1 O2 129.02(16) 1_554 4_455 ?
O4 Eu1 O2 84.07(16) . 6_556 ?
O4 Eu1 O2 153.87(16) 7_565 6_556 ?
O6 Eu1 O2 97.37(19) . 6_556 ?
O1 Eu1 O2 129.02(16) 1_554 6_556 ?
O2 Eu1 O2 71.4(2) 4_455 6_556 ?
O4 Eu1 O3 143.18(16) . 4_455 ?
O4 Eu1 O3 74.21(15) 7_565 4_455 ?
O6 Eu1 O3 139.17(12) . 4_455 ?
O1 Eu1 O3 77.66(17) 1_554 4_455 ?
O2 Eu1 O3 52.03(15) 4_455 4_455 ?
O2 Eu1 O3 96.58(15) 6_556 4_455 ?
O4 Eu1 O3 74.21(15) . 6_556 ?
O4 Eu1 O3 143.18(16) 7_565 6_556 ?
O6 Eu1 O3 139.17(12) . 6_556 ?
O1 Eu1 O3 77.66(17) 1_554 6_556 ?
O2 Eu1 O3 96.58(15) 4_455 6_556 ?
O2 Eu1 O3 52.03(15) 6_556 6_556 ?
O3 Eu1 O3 77.4(2) 4_455 6_556 ?
O4 Eu1 C2 160.08(18) . 4_455 ?
O4 Eu1 C2 78.82(17) 7_565 4_455 ?
O6 Eu1 C2 119.94(18) . 4_455 ?
O1 Eu1 C2 103.58(19) 1_554 4_455 ?
O2 Eu1 C2 25.96(17) 4_455 4_455 ?
O2 Eu1 C2 82.67(16) 6_556 4_455 ?
O3 Eu1 C2 26.10(17) 4_455 4_455 ?
O3 Eu1 C2 85.91(16) 6_556 4_455 ?
O4 Eu1 C2 78.82(17) . 6_556 ?
O4 Eu1 C2 160.08(18) 7_565 6_556 ?
O6 Eu1 C2 119.94(18) . 6_556 ?
O1 Eu1 C2 103.58(19) 1_554 6_556 ?
O2 Eu1 C2 82.67(16) 4_455 6_556 ?
O2 Eu1 C2 25.96(17) 6_556 6_556 ?
O3 Eu1 C2 85.91(16) 4_455 6_556 ?
O3 Eu1 C2 26.10(17) 6_556 6_556 ?
C2 Eu1 C2 82.8(2) 4_455 6_556 ?
O4 Eu1 C1 85.96(15) . . ?
O4 Eu1 C1 85.96(15) 7_565 . ?
O6 Eu1 C1 19.1(3) . . ?
O1 Eu1 C1 139.2(3) 1_554 . ?
O2 Eu1 C1 81.86(19) 4_455 . ?
O2 Eu1 C1 81.86(19) 6_556 . ?
O3 Eu1 C1 130.71(15) 4_455 . ?
O3 Eu1 C1 130.71(15) 6_556 . ?
C2 Eu1 C1 106.7(2) 4_455 . ?
C2 Eu1 C1 106.7(2) 6_556 . ?
O4 Eu1 Na1 119.37(13) . 7_564 ?
O4 Eu1 Na1 48.08(13) 7_565 7_564 ?
O6 Eu1 Na1 124.08(12) . 7_564 ?
O1 Eu1 Na1 45.91(7) 1_554 7_564 ?
O2 Eu1 Na1 85.32(11) 4_455 7_564 ?
O2 Eu1 Na1 134.97(12) 6_556 7_564 ?
O3 Eu1 Na1 41.01(11) 4_455 7_564 ?
O3 Eu1 Na1 95.16(11) 6_556 7_564 ?
C2 Eu1 Na1 62.78(15) 4_455 7_564 ?
C2 Eu1 Na1 115.81(15) 6_556 7_564 ?
C1 Eu1 Na1 133.36(8) . 7_564 ?
O7 S1 O5 119.8(3) . . ?
O7 S1 C6 108.3(3) . . ?
O5 S1 C6 108.1(3) . . ?
O7 S1 C5 107.9(3) . . ?
O5 S1 C5 106.6(3) . . ?
C6 S1 C5 105.1(3) . . ?
O8 Na1 O5 85.67(19) . 2_565 ?
O8 Na1 O3 169.3(2) . 6_557 ?
O5 Na1 O3 104.14(19) 2_565 6_557 ?
O8 Na1 O2 85.82(19) . 6_556 ?
O5 Na1 O2 94.66(19) 2_565 6_556 ?
O3 Na1 O2 97.47(19) 6_557 6_556 ?
O8 Na1 O1 92.0(2) . . ?
O5 Na1 O1 174.7(2) 2_565 . ?
O3 Na1 O1 78.6(2) 6_557 . ?
O2 Na1 O1 80.4(2) 6_556 . ?
O8 Na1 O4 99.7(2) . 1_556 ?
O5 Na1 O4 118.39(19) 2_565 1_556 ?
O3 Na1 O4 71.99(17) 6_557 1_556 ?
O2 Na1 O4 146.71(18) 6_556 1_556 ?
O1 Na1 O4 66.72(19) . 1_556 ?
O8 Na1 Eu1 124.17(17) . 1_556 ?
O5 Na1 Eu1 141.81(16) 2_565 1_556 ?
O3 Na1 Eu1 45.14(12) 6_557 1_556 ?
O2 Na1 Eu1 109.40(14) 6_556 1_556 ?
O1 Na1 Eu1 42.94(16) . 1_556 ?
O4 Na1 Eu1 41.19(10) 1_556 1_556 ?
O8 Na1 Eu1 63.23(14) . . ?
O5 Na1 Eu1 117.40(15) 2_565 . ?
O3 Na1 Eu1 114.37(15) 6_557 . ?
O2 Na1 Eu1 35.53(12) 6_556 . ?
O1 Na1 Eu1 57.30(16) . . ?
O4 Na1 Eu1 119.47(13) 1_556 . ?
Eu1 Na1 Eu1 98.60(6) 1_556 . ?
C1 O1 Eu1 125.1(7) . 1_556 ?
C1 O1 Na1 105.5(2) . . ?
Eu1 O1 Na1 91.15(17) 1_556 . ?
C1 O1 Na1 105.5(2) . 7_565 ?
Eu1 O1 Na1 91.15(17) 1_556 7_565 ?
Na1 O1 Na1 140.1(3) . 7_565 ?
C2 O2 Na1 133.7(4) . 6_656 ?
C2 O2 Eu1 95.7(4) . 6_656 ?
Na1 O2 Eu1 110.04(19) 6_656 6_656 ?
C2 O3 Na1 139.5(4) . 6_657 ?
C2 O3 Eu1 91.1(4) . 6_656 ?
Na1 O3 Eu1 93.85(17) 6_657 6_656 ?
C4 O4 Eu1 125.5(4) . . ?
C4 O4 Na1 133.7(4) . 1_554 ?
Eu1 O4 Na1 90.73(16) . 1_554 ?
S1 O5 Na1 139.4(3) . 2_564 ?
C1 O6 Eu1 122.5(7) . . ?
C4 O8 Na1 146.0(5) . . ?
O1 C1 O6 122.7(10) . . ?
O1 C1 Eu1 84.3(6) . . ?
O6 C1 Eu1 38.3(5) . . ?
O1 C1 H3 90.0 . . ?
O6 C1 H3 90.0 . . ?
Eu1 C1 H3 90.0 . . ?
O3 C2 O2 121.0(6) . . ?
O3 C2 C3 119.9(6) . . ?
O2 C2 C3 119.1(6) . . ?
O3 C2 Eu1 62.8(3) . 6_656 ?
O2 C2 Eu1 58.3(3) . 6_656 ?
C3 C2 Eu1 175.1(5) . 6_656 ?
C14 C3 C10 120.0(6) . . ?
C14 C3 C2 120.4(6) . . ?
C10 C3 C2 119.6(6) . . ?
O8 C4 O4 125.7(7) . . ?
O8 C4 C8 118.2(7) . . ?
O4 C4 C8 116.1(6) . . ?
C9 C5 C15 120.5(6) . . ?
C9 C5 S1 119.8(5) . . ?
C15 C5 S1 119.6(5) . . ?
C13 C6 C7 121.3(6) . . ?
C13 C6 S1 118.7(5) . . ?
C7 C6 S1 120.0(5) . . ?
C11 C7 C6 118.8(6) . . ?
C11 C7 H4 120.6 . . ?
C6 C7 H4 120.6 . . ?
C12 C8 C11 119.1(6) . . ?
C12 C8 C4 121.8(6) . . ?
C11 C8 C4 119.0(6) . . ?
C5 C9 C14 119.1(6) . . ?
C5 C9 H5 120.5 . . ?
C14 C9 H5 120.5 . . ?
C15 C10 C3 120.5(7) . . ?
C15 C10 H6 119.7 . . ?
C3 C10 H6 119.7 . . ?
C7 C11 C8 120.9(6) . . ?
C7 C11 H7 119.5 . . ?
C8 C11 H7 119.6 . . ?
C8 C12 C13 120.6(6) . . ?
C8 C12 H8 119.7 . . ?
C13 C12 H8 119.7 . . ?
C6 C13 C12 119.3(6) . . ?
C6 C13 H9 120.4 . . ?
C12 C13 H9 120.4 . . ?
C3 C14 C9 120.6(7) . . ?
C3 C14 H10 119.7 . . ?
C9 C14 H10 119.7 . . ?
C10 C15 C5 119.2(7) . . ?
C10 C15 H11 120.4 . . ?
C5 C15 H11 120.4 . . ?

_refine_diff_density_max         1.305
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.129

_shelxl_version_number           2014-3


# SQUEEZE RESULTS
# 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 0.118 0.750 -0.012 193 19 ' '
2 0.382 0.250 -0.074 193 19 ' '
3 0.618 0.750 -0.055 193 19 ' '
4 0.882 0.250 -0.043 193 19 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
