# Electronic Supplementary Material (ESI) for RSC Advances.
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1548871'
_audit_update_record             
;
2017-05-09 deposited with the CCDC.
2018-04-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C36 H28'
_chemical_formula_sum            'C36 H28'
_chemical_formula_weight         460.58

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P21/c
_symmetry_space_group_name_Hall  '-P 2ybc'

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

_cell_length_a                   8.5141(17)
_cell_length_b                   17.426(4)
_cell_length_c                   17.000(3)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.44(3)
_cell_angle_gamma                90.00
_cell_volume                     2500.9(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2748
_cell_measurement_theta_min      2.13
_cell_measurement_theta_max      26.76

_exptl_crystal_description       Block
_exptl_crystal_colour            white
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             976
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.991
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'

_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  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_reflns_number            20192
_diffrn_reflns_av_R_equivalents  0.0548
_diffrn_reflns_av_sigmaI/netI    0.0550
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.19
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4387
_reflns_number_gt                3540
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_reduction        SAINT-Plus
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'XP (Sheldrick, 1998)'
_computing_publication_material  XP

_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)+(0.1428P)²+0.3418P] 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     SHELXL
_refine_ls_extinction_coef       0.37(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         4387
_refine_ls_number_parameters     326
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0920
_refine_ls_R_factor_gt           0.0832
_refine_ls_wR_factor_ref         0.2169
_refine_ls_wR_factor_gt          0.2043
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_restrained_S_all      1.091
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.0673(2) 0.43983(12) 0.83056(12) 0.0293(5) Uani 1 1 d . . .
C2 C 0.0715(2) 0.43015(12) 0.87930(12) 0.0296(5) Uani 1 1 d . . .
C3 C 0.1144(2) 0.35792(11) 0.92375(12) 0.0283(5) Uani 1 1 d . . .
C4 C 0.2680(2) 0.32776(11) 0.92672(12) 0.0292(5) Uani 1 1 d . . .
H4 H 0.3431 0.3545 0.9025 0.035 Uiso 1 1 calc R . .
C5 C 0.3104(2) 0.25896(12) 0.96500(12) 0.0300(5) Uani 1 1 d . . .
C6 C 0.4711(3) 0.22317(14) 0.96416(15) 0.0415(6) Uani 1 1 d . . .
H6A H 0.5489 0.2635 0.9618 0.050 Uiso 1 1 calc R . .
H6B H 0.4697 0.1919 0.9169 0.050 Uiso 1 1 calc R . .
C7 C 0.5203(3) 0.17358(15) 1.03690(18) 0.0543(7) Uani 1 1 d . . .
H7A H 0.6143 0.1447 1.0290 0.065 Uiso 1 1 calc R . .
H7B H 0.5469 0.2065 1.0827 0.065 Uiso 1 1 calc R . .
C8 C 0.3933(3) 0.11922(14) 1.05312(16) 0.0452(6) Uani 1 1 d . . .
C9 C 0.2380(3) 0.14462(13) 1.04078(12) 0.0345(6) Uani 1 1 d . . .
C10 C 0.1986(2) 0.21951(12) 1.00300(12) 0.0291(5) Uani 1 1 d . . .
C11 C 0.4275(3) 0.04700(14) 1.08545(17) 0.0508(7) Uani 1 1 d . . .
H11 H 0.5316 0.0296 1.0928 0.061 Uiso 1 1 calc R . .
C12 C 0.3109(4) 0.00186(15) 1.10629(17) 0.0538(7) Uani 1 1 d . . .
H12 H 0.3358 -0.0461 1.1285 0.065 Uiso 1 1 calc R . .
C13 C 0.1545(4) 0.02607(17) 1.0951(2) 0.0692(10) Uani 1 1 d . . .
H13 H 0.0751 -0.0054 1.1097 0.083 Uiso 1 1 calc R . .
C14 C 0.1170(3) 0.09799(15) 1.06172(18) 0.0552(8) Uani 1 1 d . . .
C15 C -0.0557(3) 0.12481(17) 1.0411(2) 0.0764(11) Uani 1 1 d . . .
H15A H -0.0947 0.1100 0.9871 0.092 Uiso 1 1 calc R . .
H15B H -0.1213 0.1000 1.0763 0.092 Uiso 1 1 calc R . .
C16 C -0.0676(3) 0.20880(15) 1.04920(19) 0.0562(8) Uani 1 1 d . . .
H16A H -0.0464 0.2225 1.1049 0.067 Uiso 1 1 calc R . .
H16B H -0.1747 0.2249 1.0298 0.067 Uiso 1 1 calc R . .
C17 C 0.0471(3) 0.25076(12) 1.00387(13) 0.0337(5) Uani 1 1 d . . .
C18 C 0.0075(2) 0.31917(12) 0.96455(12) 0.0314(5) Uani 1 1 d . . .
H18 H -0.0932 0.3396 0.9655 0.038 Uiso 1 1 calc R . .
C19 C -0.1794(2) 0.37614(11) 0.80507(12) 0.0291(5) Uani 1 1 d . . .
C20 C -0.1267(3) 0.30497(12) 0.78130(13) 0.0345(6) Uani 1 1 d . . .
H20 H -0.0185 0.2960 0.7836 0.041 Uiso 1 1 calc R . .
C21 C -0.2320(3) 0.24785(13) 0.75453(14) 0.0404(6) Uani 1 1 d . . .
H21 H -0.1945 0.2006 0.7395 0.048 Uiso 1 1 calc R . .
C22 C -0.3935(3) 0.26047(13) 0.74990(14) 0.0414(6) Uani 1 1 d . . .
H22 H -0.4645 0.2217 0.7322 0.050 Uiso 1 1 calc R . .
C23 C -0.4483(3) 0.33050(13) 0.77160(14) 0.0391(6) Uani 1 1 d . . .
H23 H -0.5568 0.3392 0.7678 0.047 Uiso 1 1 calc R . .
C24 C -0.3433(2) 0.38845(12) 0.79919(12) 0.0337(5) Uani 1 1 d . . .
H24 H -0.3818 0.4356 0.8138 0.040 Uiso 1 1 calc R . .
C25 C 0.2511(3) 0.52210(12) 0.96185(14) 0.0354(6) Uani 1 1 d . . .
H25 H 0.2039 0.5077 1.0059 0.042 Uiso 1 1 calc R . .
C26 C 0.3739(3) 0.57457(13) 0.97050(15) 0.0397(6) Uani 1 1 d . . .
H26 H 0.4068 0.5962 1.0199 0.048 Uiso 1 1 calc R . .
C27 C 0.4481(3) 0.59507(12) 0.90565(15) 0.0408(6) Uani 1 1 d . . .
H27 H 0.5315 0.6300 0.9115 0.049 Uiso 1 1 calc R . .
C28 C 0.3975(3) 0.56341(13) 0.83256(15) 0.0397(6) Uani 1 1 d . . .
H28 H 0.4477 0.5765 0.7890 0.048 Uiso 1 1 calc R . .
C29 C 0.2720(3) 0.51204(12) 0.82364(14) 0.0354(6) Uani 1 1 d . . .
H29 H 0.2375 0.4917 0.7738 0.042 Uiso 1 1 calc R . .
C30 C 0.1973(2) 0.49064(11) 0.88826(13) 0.0301(5) Uani 1 1 d . . .
C31 C -0.1142(2) 0.51605(11) 0.79529(13) 0.0299(5) Uani 1 1 d . . .
C32 C -0.1180(3) 0.58253(12) 0.84119(13) 0.0335(5) Uani 1 1 d . . .
H32 H -0.0865 0.5801 0.8956 0.040 Uiso 1 1 calc R . .
C33 C -0.1677(3) 0.65155(12) 0.80692(14) 0.0373(6) Uani 1 1 d . . .
H33 H -0.1723 0.6948 0.8387 0.045 Uiso 1 1 calc R . .
C34 C -0.2109(3) 0.65719(13) 0.72594(14) 0.0382(6) Uani 1 1 d . . .
H34 H -0.2412 0.7042 0.7029 0.046 Uiso 1 1 calc R . .
C35 C -0.2084(3) 0.59218(13) 0.67960(14) 0.0414(6) Uani 1 1 d . . .
H35 H -0.2372 0.5954 0.6250 0.050 Uiso 1 1 calc R . .
C36 C -0.1632(3) 0.52244(12) 0.71389(13) 0.0361(6) Uani 1 1 d . . .
H36 H -0.1656 0.4789 0.6822 0.043 Uiso 1 1 calc R . .


_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 C2 1.363(3) . ?
C1 C19 1.491(3) . ?
C1 C31 1.490(3) . ?
C2 C3 1.489(3) . ?
C2 C30 1.496(3) . ?
C3 C18 1.389(3) . ?
C3 C4 1.404(3) . ?
C4 C5 1.389(3) . ?
C4 H4 0.9300 . ?
C5 C10 1.399(3) . ?
C5 C6 1.505(3) . ?
C6 C7 1.522(4) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 C8 1.490(3) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 C9 1.384(3) . ?
C8 C11 1.389(3) . ?
C9 C14 1.394(3) . ?
C9 C10 1.474(3) . ?
C10 C17 1.402(3) . ?
C11 C12 1.349(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.386(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.396(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.539(4) . ?
C15 C16 1.475(4) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C16 C17 1.509(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 C18 1.387(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.396(3) . ?
C19 C24 1.403(3) . ?
C20 C21 1.377(3) . ?
C20 H20 0.9300 . ?
C21 C22 1.385(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.374(3) . ?
C22 H22 0.9300 . ?
C23 C24 1.389(3) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C30 1.388(3) . ?
C25 C26 1.382(3) . ?
C25 H25 0.9300 . ?
C26 C27 1.387(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.377(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.387(3) . ?
C28 H28 0.9300 . ?
C29 C30 1.390(3) . ?
C29 H29 0.9300 . ?
C31 C36 1.397(3) . ?
C31 C32 1.400(3) . ?
C32 C33 1.379(3) . ?
C32 H32 0.9300 . ?
C33 C34 1.382(3) . ?
C33 H33 0.9300 . ?
C34 C35 1.381(3) . ?
C34 H34 0.9300 . ?
C35 C36 1.381(3) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?

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
C2 C1 C19 123.82(18) . . ?
C2 C1 C31 121.39(18) . . ?
C19 C1 C31 114.73(17) . . ?
C1 C2 C3 123.32(18) . . ?
C1 C2 C30 121.84(18) . . ?
C3 C2 C30 114.75(17) . . ?
C18 C3 C4 117.89(18) . . ?
C18 C3 C2 122.05(18) . . ?
C4 C3 C2 120.05(18) . . ?
C5 C4 C3 121.62(19) . . ?
C5 C4 H4 119.2 . . ?
C3 C4 H4 119.2 . . ?
C4 C5 C10 119.29(19) . . ?
C4 C5 C6 122.3(2) . . ?
C10 C5 C6 118.33(18) . . ?
C5 C6 C7 112.5(2) . . ?
C5 C6 H6A 109.1 . . ?
C7 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
C7 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
C8 C7 C6 112.4(2) . . ?
C8 C7 H7A 109.1 . . ?
C6 C7 H7A 109.1 . . ?
C8 C7 H7B 109.1 . . ?
C6 C7 H7B 109.1 . . ?
H7A C7 H7B 107.9 . . ?
C9 C8 C11 119.8(2) . . ?
C9 C8 C7 118.1(2) . . ?
C11 C8 C7 122.0(2) . . ?
C8 C9 C14 119.9(2) . . ?
C8 C9 C10 120.6(2) . . ?
C14 C9 C10 119.5(2) . . ?
C5 C10 C17 119.75(19) . . ?
C5 C10 C9 120.41(19) . . ?
C17 C10 C9 119.83(19) . . ?
C12 C11 C8 120.6(2) . . ?
C12 C11 H11 119.7 . . ?
C8 C11 H11 119.7 . . ?
C11 C12 C13 120.8(2) . . ?
C11 C12 H12 119.6 . . ?
C13 C12 H12 119.6 . . ?
C12 C13 C14 119.6(3) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
C9 C14 C13 119.3(2) . . ?
C9 C14 C15 118.7(2) . . ?
C13 C14 C15 121.8(3) . . ?
C16 C15 C14 110.8(3) . . ?
C16 C15 H15A 109.5 . . ?
C14 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C15 C16 C17 112.2(2) . . ?
C15 C16 H16A 109.2 . . ?
C17 C16 H16A 109.2 . . ?
C15 C16 H16B 109.2 . . ?
C17 C16 H16B 109.2 . . ?
H16A C16 H16B 107.9 . . ?
C18 C17 C10 119.7(2) . . ?
C18 C17 C16 122.0(2) . . ?
C10 C17 C16 118.30(19) . . ?
C17 C18 C3 121.62(19) . . ?
C17 C18 H18 119.2 . . ?
C3 C18 H18 119.2 . . ?
C20 C19 C24 117.99(19) . . ?
C20 C19 C1 121.83(19) . . ?
C24 C19 C1 120.04(18) . . ?
C21 C20 C19 121.2(2) . . ?
C21 C20 H20 119.4 . . ?
C19 C20 H20 119.4 . . ?
C20 C21 C22 120.2(2) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C23 C22 C21 119.7(2) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C24 120.6(2) . . ?
C22 C23 H23 119.7 . . ?
C24 C23 H23 119.7 . . ?
C23 C24 C19 120.3(2) . . ?
C23 C24 H24 119.9 . . ?
C19 C24 H24 119.9 . . ?
C30 C25 C26 120.9(2) . . ?
C30 C25 H25 119.5 . . ?
C26 C25 H25 119.5 . . ?
C25 C26 C27 120.1(2) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C28 C27 C26 119.5(2) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C27 C28 C29 120.3(2) . . ?
C27 C28 H28 119.9 . . ?
C29 C28 H28 119.9 . . ?
C28 C29 C30 120.8(2) . . ?
C28 C29 H29 119.6 . . ?
C30 C29 H29 119.6 . . ?
C25 C30 C29 118.4(2) . . ?
C25 C30 C2 121.2(2) . . ?
C29 C30 C2 120.22(19) . . ?
C36 C31 C32 117.43(19) . . ?
C36 C31 C1 119.98(18) . . ?
C32 C31 C1 122.53(19) . . ?
C33 C32 C31 121.0(2) . . ?
C33 C32 H32 119.5 . . ?
C31 C32 H32 119.5 . . ?
C32 C33 C34 120.7(2) . . ?
C32 C33 H33 119.7 . . ?
C34 C33 H33 119.7 . . ?
C35 C34 C33 119.2(2) . . ?
C35 C34 H34 120.4 . . ?
C33 C34 H34 120.4 . . ?
C34 C35 C36 120.3(2) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 H35 119.8 . . ?
C35 C36 C31 121.3(2) . . ?
C35 C36 H36 119.4 . . ?
C31 C36 H36 119.4 . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.585
_refine_diff_density_min         -0.484
_refine_diff_density_rms         0.108
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1548874'
_audit_update_record             
;
2017-05-09 deposited with the CCDC.
2018-04-17 downloaded from the CCDC.
;


_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C56 H44'
_chemical_formula_sum            'C56 H44'
_chemical_formula_weight         716.91

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'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1
_symmetry_space_group_name_Hall  '-P 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.1823(16)
_cell_length_b                   12.694(3)
_cell_length_c                   19.994(4)
_cell_angle_alpha                90.14(3)
_cell_angle_beta                 93.52(3)
_cell_angle_gamma                101.80(3)
_cell_volume                     2028.7(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    8230
_cell_measurement_theta_min      3.0494
_cell_measurement_theta_max      25.6806

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.174
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             760
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.859
_exptl_absorpt_correction_T_max  0.892
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'

_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  'Bruker APEX II CCD area-detector'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            24928
_diffrn_reflns_av_R_equivalents  0.0658
_diffrn_reflns_av_sigmaI/netI    0.0935
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_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         3.16
_diffrn_reflns_theta_max         25.00
_reflns_number_total             7079
_reflns_number_gt                4032
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_cell_refinement       'SAINT-Plus (Bruker, 2001)'
_computing_data_reduction        SAINT-Plus
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'XP (Sheldrick, 1998)'
_computing_publication_material  XP

_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)+(0.0874P)²+0.4341P] 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_number_reflns         7079
_refine_ls_number_parameters     505
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1356
_refine_ls_R_factor_gt           0.0816
_refine_ls_wR_factor_ref         0.2150
_refine_ls_wR_factor_gt          0.1866
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_restrained_S_all      1.051
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.5504(4) 0.9046(3) 0.17597(16) 0.0396(8) Uani 1 1 d . A 1
C2 C 0.5233(4) 0.8824(3) 0.24181(17) 0.0385(8) Uani 1 1 d . A 1
C3 C 0.6412(4) 0.9405(3) 0.29534(16) 0.0401(8) Uani 1 1 d . A 1
C4 C 0.8143(4) 0.9531(3) 0.29159(17) 0.0411(9) Uani 1 1 d . A 1
H4 H 0.8542 0.9175 0.2574 0.049 Uiso 1 1 calc R A 1
C5 C 0.9285(4) 1.0163(3) 0.33653(16) 0.0393(8) Uani 1 1 d . A 1
C6 C 0.8695(4) 1.0658(3) 0.39040(16) 0.0372(8) Uani 1 1 d . A 1
C7 C 1.1153(4) 1.0341(3) 0.33003(18) 0.0467(9) Uani 1 1 d . A 1
H7A H 1.1375 1.0251 0.2835 0.056 Uiso 1 1 calc R A 1
H7B H 1.1602 0.9808 0.3560 0.056 Uiso 1 1 calc R A 1
C8 C 1.2014(4) 1.1464(3) 0.35470(18) 0.0481(9) Uani 1 1 d . A 1
H8A H 1.3216 1.1526 0.3553 0.058 Uiso 1 1 calc R A 1
H8B H 1.1714 1.1990 0.3237 0.058 Uiso 1 1 calc R A 1
C9 C 1.1542(4) 1.1711(3) 0.42372(17) 0.0411(9) Uani 1 1 d . A 1
C10 C 0.9879(4) 1.1318(3) 0.43958(17) 0.0400(8) Uani 1 1 d . A 1
C11 C 1.2637(5) 1.2324(3) 0.47201(19) 0.0478(9) Uani 1 1 d . A 1
H11 H 1.3739 1.2592 0.4621 0.057 Uiso 1 1 calc R A 1
C12 C 1.2124(4) 1.2541(3) 0.53403(19) 0.0484(9) Uani 1 1 d . A 1
H12 H 1.2876 1.2953 0.5654 0.058 Uiso 1 1 calc R A 1
C13 C 1.0500(5) 1.2147(3) 0.54949(18) 0.0461(9) Uani 1 1 d . A 1
H13 H 1.0162 1.2286 0.5916 0.055 Uiso 1 1 calc R A 1
C14 C 0.9345(4) 1.1536(3) 0.50217(17) 0.0428(9) Uani 1 1 d . A 1
C15 C 0.7557(4) 1.1075(3) 0.51639(17) 0.0462(9) Uani 1 1 d . A 1
H15A H 0.7227 1.1489 0.5522 0.055 Uiso 1 1 calc R A 1
H15B H 0.7460 1.0339 0.5311 0.055 Uiso 1 1 calc R A 1
C16 C 0.6398(4) 1.1098(3) 0.45442(16) 0.0429(9) Uani 1 1 d . A 1
H16A H 0.5265 1.0756 0.4638 0.052 Uiso 1 1 calc R A 1
H16B H 0.6403 1.1838 0.4423 0.052 Uiso 1 1 calc R A 1
C17 C 0.6961(4) 1.0516(3) 0.39688(16) 0.0394(8) Uani 1 1 d . A 1
C18 C 0.5850(4) 0.9896(3) 0.35047(16) 0.0391(8) Uani 1 1 d . A 1
H18 H 0.4707 0.9799 0.3557 0.047 Uiso 1 1 calc R A 1
C19 C 0.3773(4) 0.8021(3) 0.26474(16) 0.0415(9) Uani 1 1 d . A 1
C20 C 0.3984(4) 0.7415(3) 0.32100(17) 0.0421(9) Uani 1 1 d . A 1
H20 H 0.5035 0.7520 0.3435 0.051 Uiso 1 1 calc R A 1
C21 C 0.2684(4) 0.6656(3) 0.34517(17) 0.0433(9) Uani 1 1 d . A 1
C22 C 0.1093(4) 0.6502(3) 0.31120(17) 0.0410(9) Uani 1 1 d . A 1
C23 C 0.2881(5) 0.6013(3) 0.40817(18) 0.0502(10) Uani 1 1 d . A 1
H23A H 0.4044 0.5962 0.4161 0.060 Uiso 1 1 calc R A 1
H23B H 0.2567 0.6383 0.4464 0.060 Uiso 1 1 calc R A 1
C24 C 0.1801(5) 0.4894(3) 0.4015(2) 0.0570(11) Uani 1 1 d . A 1
H24A H 0.2234 0.4483 0.3683 0.068 Uiso 1 1 calc R A 1
H24B H 0.1844 0.4530 0.4440 0.068 Uiso 1 1 calc R A 1
C25 C 0.0007(5) 0.4938(3) 0.38102(18) 0.0479(9) Uani 1 1 d . A 1
C26 C -0.0304(4) 0.5719(3) 0.33612(17) 0.0402(8) Uani 1 1 d . A 1
C27 C -0.1340(5) 0.4177(3) 0.4033(2) 0.0583(11) Uani 1 1 d . A 1
H27 H -0.1139 0.3642 0.4325 0.070 Uiso 1 1 calc R A 1
C28 C -0.2956(5) 0.4222(3) 0.3821(2) 0.0606(11) Uani 1 1 d . A 1
H28 H -0.3845 0.3721 0.3973 0.073 Uiso 1 1 calc R A 1
C29 C -0.3259(5) 0.5005(3) 0.3385(2) 0.0562(11) Uani 1 1 d . A 1
H29 H -0.4359 0.5030 0.3250 0.067 Uiso 1 1 calc R A 1
C30 C -0.1967(5) 0.5759(3) 0.31424(18) 0.0467(9) Uani 1 1 d . A 1
C31 C -0.2239(4) 0.6646(3) 0.26807(18) 0.0507(10) Uani 1 1 d . A 1
H31A H -0.2294 0.7278 0.2946 0.061 Uiso 1 1 calc R A 1
H31B H -0.3305 0.6423 0.2428 0.061 Uiso 1 1 calc R A 1
C32 C -0.0867(4) 0.6944(3) 0.21957(18) 0.0482(9) Uani 1 1 d . A 1
H32A H -0.0968 0.6370 0.1865 0.058 Uiso 1 1 calc R A 1
H32B H -0.1002 0.7592 0.1962 0.058 Uiso 1 1 calc R A 1
C33 C 0.0838(4) 0.7126(3) 0.25509(16) 0.0389(8) Uani 1 1 d . A 1
C34 C 0.2181(4) 0.7872(3) 0.23357(16) 0.0414(9) Uani 1 1 d . A 1
H34 H 0.2006 0.8289 0.1967 0.050 Uiso 1 1 calc R A 1
C35 C 0.4662(4) 0.8374(3) 0.11799(16) 0.0388(8) Uani 1 1 d . A 1
C36 C 0.4291(5) 0.7249(3) 0.11876(19) 0.0552(10) Uani 1 1 d . A 1
H36 H 0.4550 0.6896 0.1574 0.066 Uiso 1 1 calc R A 1
C37 C 0.3550(6) 0.6658(3) 0.0632(2) 0.0666(12) Uani 1 1 d . A 1
H37 H 0.3293 0.5911 0.0651 0.080 Uiso 1 1 calc R A 1
C38 C 0.3191(6) 0.7151(4) 0.0060(2) 0.0715(13) Uani 1 1 d . A 1
H38 H 0.2712 0.6740 -0.0315 0.086 Uiso 1 1 calc R A 1
C39 C 0.3523(5) 0.8246(3) 0.00266(19) 0.0546(10) Uani 1 1 d . A 1
H39 H 0.3255 0.8581 -0.0366 0.066 Uiso 1 1 calc R A 1
C40 C 0.4256(4) 0.8852(3) 0.05759(17) 0.0443(9) Uani 1 1 d . A 1
H40 H 0.4491 0.9598 0.0548 0.053 Uiso 1 1 calc R A 1
C41 C 0.6822(4) 0.9994(3) 0.16054(15) 0.0351(8) Uani 1 1 d . A 1
C42 C 0.8168(4) 0.9885(3) 0.12298(16) 0.0408(9) Uani 1 1 d . A 1
H42 H 0.8128 0.9244 0.0996 0.049 Uiso 1 1 calc R A 1
C43 C 0.9566(4) 1.0715(3) 0.11994(16) 0.0392(8) Uani 1 1 d . A 1
C44 C 0.9608(4) 1.1693(3) 0.15466(17) 0.0404(8) Uani 1 1 d . A 1
C45 C 1.1068(4) 1.0596(3) 0.08292(19) 0.0525(10) Uani 1 1 d . A 1
H45A H 1.0999 1.0907 0.0388 0.063 Uiso 1 1 calc R A 1
H45B H 1.1072 0.9837 0.0770 0.063 Uiso 1 1 calc R A 1
C46 C 1.2675(5) 1.1146(3) 0.1207(2) 0.0621(11) Uani 1 1 d . A 1
H46A H 1.3601 1.1153 0.0925 0.074 Uiso 1 1 calc R A 1
H46B H 1.2859 1.0734 0.1602 0.074 Uiso 1 1 calc R A 1
C47 C 1.2662(5) 1.2289(3) 0.14199(19) 0.0512(10) Uani 1 1 d . A 1
C48 C 1.1141(5) 1.2535(3) 0.15812(17) 0.0454(9) Uani 1 1 d . A 1
C49 C 1.4091(5) 1.3079(4) 0.1478(2) 0.0642(12) Uani 1 1 d . A 1
H49 H 1.5100 1.2916 0.1369 0.077 Uiso 1 1 calc R A 1
C50 C 1.4065(6) 1.4107(4) 0.1695(2) 0.0679(12) Uani 1 1 d . A 1
H50 H 1.5045 1.4631 0.1732 0.081 Uiso 1 1 calc R A 1
C51 C 1.2567(6) 1.4349(3) 0.1858(2) 0.0622(11) Uani 1 1 d . A 1
H51 H 1.2539 1.5038 0.2009 0.075 Uiso 1 1 calc R A 1
C52 C 1.1102(5) 1.3571(3) 0.17967(18) 0.0503(10) Uani 1 1 d . A 1
C53 C 0.9410(5) 1.3803(3) 0.1946(2) 0.0651(12) Uani 1 1 d . A 1
H53A H 0.9576 1.4432 0.2239 0.078 Uiso 1 1 calc R A 1
H53B H 0.8838 1.3965 0.1532 0.078 Uiso 1 1 calc R A 1
C54 C 0.8347(5) 1.2875(3) 0.2271(2) 0.0543(10) Uani 1 1 d . A 1
H54A H 0.7234 1.3018 0.2305 0.065 Uiso 1 1 calc R A 1
H54B H 0.8816 1.2797 0.2721 0.065 Uiso 1 1 calc R A 1
C55 C 0.8224(4) 1.1837(3) 0.18796(17) 0.0423(9) Uani 1 1 d . A 1
C56 C 0.6842(4) 1.1000(3) 0.18960(16) 0.0414(9) Uani 1 1 d . A 1
H56 H 0.5905 1.1111 0.2105 0.050 Uiso 1 1 calc R A 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
C1 C2 1.369(4) . ?
C1 C35 1.485(5) . ?
C1 C41 1.489(5) . ?
C2 C3 1.482(5) . ?
C2 C19 1.499(5) . ?
C3 C4 1.400(5) . ?
C3 C18 1.411(4) . ?
C4 C5 1.382(5) . ?
C5 C6 1.404(4) . ?
C5 C7 1.513(5) . ?
C6 C17 1.408(4) . ?
C6 C10 1.467(5) . ?
C7 C8 1.521(5) . ?
C8 C9 1.505(5) . ?
C9 C11 1.395(5) . ?
C9 C10 1.406(5) . ?
C10 C14 1.396(5) . ?
C11 C12 1.378(5) . ?
C12 C13 1.375(5) . ?
C13 C14 1.406(5) . ?
C14 C15 1.506(5) . ?
C15 C16 1.517(5) . ?
C16 C17 1.510(4) . ?
C17 C18 1.381(5) . ?
C19 C20 1.386(5) . ?
C19 C34 1.386(5) . ?
C20 C21 1.393(5) . ?
C21 C22 1.407(5) . ?
C21 C23 1.521(5) . ?
C22 C33 1.405(5) . ?
C22 C26 1.467(5) . ?
C23 C24 1.513(5) . ?
C24 C25 1.512(5) . ?
C25 C26 1.390(5) . ?
C25 C27 1.405(5) . ?
C26 C30 1.415(5) . ?
C27 C28 1.377(5) . ?
C28 C29 1.374(5) . ?
C29 C30 1.386(5) . ?
C30 C31 1.501(5) . ?
C31 C32 1.519(5) . ?
C32 C33 1.500(5) . ?
C33 C34 1.387(5) . ?
C35 C36 1.397(5) . ?
C35 C40 1.405(5) . ?
C36 C37 1.376(5) . ?
C37 C38 1.351(6) . ?
C38 C39 1.363(5) . ?
C39 C40 1.373(5) . ?
C41 C56 1.398(5) . ?
C41 C42 1.400(4) . ?
C42 C43 1.392(5) . ?
C43 C44 1.413(5) . ?
C43 C45 1.507(5) . ?
C44 C55 1.392(5) . ?
C44 C48 1.470(5) . ?
C45 C46 1.513(5) . ?
C46 C47 1.513(5) . ?
C47 C49 1.374(5) . ?
C47 C48 1.399(5) . ?
C48 C52 1.390(5) . ?
C49 C50 1.379(6) . ?
C50 C51 1.380(6) . ?
C51 C52 1.386(5) . ?
C52 C53 1.520(6) . ?
C53 C54 1.490(5) . ?
C54 C55 1.513(5) . ?
C55 C56 1.386(5) . ?

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
C2 C1 C35 125.1(3) . . ?
C2 C1 C41 118.2(3) . . ?
C35 C1 C41 116.6(3) . . ?
C1 C2 C3 119.9(3) . . ?
C1 C2 C19 124.0(3) . . ?
C3 C2 C19 116.1(3) . . ?
C4 C3 C18 117.0(3) . . ?
C4 C3 C2 121.1(3) . . ?
C18 C3 C2 121.8(3) . . ?
C5 C4 C3 122.8(3) . . ?
C4 C5 C6 119.0(3) . . ?
C4 C5 C7 122.4(3) . . ?
C6 C5 C7 118.5(3) . . ?
C5 C6 C17 119.5(3) . . ?
C5 C6 C10 120.2(3) . . ?
C17 C6 C10 120.2(3) . . ?
C5 C7 C8 110.8(3) . . ?
C9 C8 C7 112.3(3) . . ?
C11 C9 C10 118.3(3) . . ?
C11 C9 C8 124.1(3) . . ?
C10 C9 C8 117.6(3) . . ?
C14 C10 C9 120.6(3) . . ?
C14 C10 C6 119.5(3) . . ?
C9 C10 C6 119.9(3) . . ?
C12 C11 C9 121.6(3) . . ?
C13 C12 C11 119.9(3) . . ?
C12 C13 C14 120.6(3) . . ?
C10 C14 C13 119.0(3) . . ?
C10 C14 C15 118.0(3) . . ?
C13 C14 C15 123.0(3) . . ?
C14 C15 C16 110.9(3) . . ?
C17 C16 C15 110.1(3) . . ?
C18 C17 C6 120.1(3) . . ?
C18 C17 C16 122.7(3) . . ?
C6 C17 C16 117.2(3) . . ?
C17 C18 C3 121.4(3) . . ?
C20 C19 C34 117.3(3) . . ?
C20 C19 C2 119.5(3) . . ?
C34 C19 C2 123.1(3) . . ?
C19 C20 C21 122.6(3) . . ?
C20 C21 C22 118.6(3) . . ?
C20 C21 C23 123.2(3) . . ?
C22 C21 C23 118.2(3) . . ?
C33 C22 C21 119.8(3) . . ?
C33 C22 C26 120.4(3) . . ?
C21 C22 C26 119.7(3) . . ?
C24 C23 C21 111.0(3) . . ?
C25 C24 C23 111.0(3) . . ?
C26 C25 C27 119.5(4) . . ?
C26 C25 C24 118.8(3) . . ?
C27 C25 C24 121.6(4) . . ?
C25 C26 C30 120.1(3) . . ?
C25 C26 C22 120.1(3) . . ?
C30 C26 C22 119.8(3) . . ?
C28 C27 C25 120.2(4) . . ?
C29 C28 C27 120.2(4) . . ?
C28 C29 C30 121.6(4) . . ?
C29 C30 C26 118.4(4) . . ?
C29 C30 C31 123.5(4) . . ?
C26 C30 C31 118.0(3) . . ?
C30 C31 C32 112.8(3) . . ?
C33 C32 C31 111.6(3) . . ?
C34 C33 C22 118.8(3) . . ?
C34 C33 C32 122.3(3) . . ?
C22 C33 C32 118.8(3) . . ?
C19 C34 C33 122.7(3) . . ?
C36 C35 C40 116.3(3) . . ?
C36 C35 C1 123.0(3) . . ?
C40 C35 C1 120.6(3) . . ?
C37 C36 C35 121.0(4) . . ?
C38 C37 C36 120.7(4) . . ?
C37 C38 C39 120.6(4) . . ?
C38 C39 C40 119.7(4) . . ?
C39 C40 C35 121.7(3) . . ?
C56 C41 C42 118.0(3) . . ?
C56 C41 C1 120.3(3) . . ?
C42 C41 C1 121.3(3) . . ?
C43 C42 C41 121.3(3) . . ?
C42 C43 C44 119.1(3) . . ?
C42 C43 C45 122.2(3) . . ?
C44 C43 C45 118.6(3) . . ?
C55 C44 C43 119.9(3) . . ?
C55 C44 C48 120.1(3) . . ?
C43 C44 C48 119.9(3) . . ?
C43 C45 C46 111.1(3) . . ?
C45 C46 C47 113.0(3) . . ?
C49 C47 C48 119.2(4) . . ?
C49 C47 C46 122.4(4) . . ?
C48 C47 C46 118.3(3) . . ?
C52 C48 C47 119.5(4) . . ?
C52 C48 C44 120.3(3) . . ?
C47 C48 C44 120.2(3) . . ?
C47 C49 C50 121.7(4) . . ?
C49 C50 C51 119.1(4) . . ?
C50 C51 C52 120.5(4) . . ?
C51 C52 C48 120.0(4) . . ?
C51 C52 C53 122.6(4) . . ?
C48 C52 C53 117.3(4) . . ?
C54 C53 C52 111.8(3) . . ?
C53 C54 C55 111.7(3) . . ?
C56 C55 C44 119.6(3) . . ?
C56 C55 C54 121.8(3) . . ?
C44 C55 C54 118.3(3) . . ?
C55 C56 C41 121.6(3) . . ?

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 0.089 0.500 1.000 184 37 ' '
_platon_squeeze_details          
;
In the refinement, the unit cell includes a large region of disordered 
solvent water molecule, which could not be modeled as discrete atomic sites. 
We employed PLATON/SQUEEZE program for the final refinement. 
The analysis shows that the void in the unit cell has a volume of 189.2 Ang^3. 
The residual electron density count amounts to 37 e per unit cell, 
corresponding to about one water molecule and one ethanol
molecule (0.5 water molecule and 0.5 ethanol
molecule per asymmetric unit). 

N: Total Potential Solvent Accessible Void Vol ..................   189.2 Ang^3
N: Electron Count / Cell =     37
;

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         0.343
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.048



#===END 
