# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_DGC10_publ
_database_code_depnum_ccdc_archive 'CCDC 1535685'
_audit_update_record             
;
2017-03-02 deposited with the CCDC.
2017-03-16 downloaded from the CCDC.
;

_pd_block_id                     2016-08-16T12:37|DGC10||

_audit_creation_method           'from EXP file using GSAS2CIF'
_audit_creation_date             2016-08-16T12:37

#=============================================================================
# 5. OVERALL REFINEMENT & COMPUTING DETAILS

_refine_special_details          
; ?
;
_pd_proc_ls_special_details      
; ?
;

# The following items are used to identify the programs used.
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_ls_weighting_scheme      ?
_refine_ls_weighting_details     ?
_refine_ls_hydrogen_treatment    ?
_refine_ls_extinction_method     ?
_refine_ls_extinction_coef       ?
_refine_ls_number_constraints    ?

_refine_ls_restrained_S_all      ?
_refine_ls_restrained_S_obs      ?

#==============================================================================
# 6. SAMPLE PREPARATION DATA

# (In the unusual case where multiple samples are used in a single
#  Rietveld study, this information should be moved into the phase
#  blocks)

# The following three fields describe the preparation of the material.
# The cooling rate is in K/min.  The pressure at which the sample was
# prepared is in kPa.  The temperature of preparation is in K.

_pd_prep_cool_rate               ?
_pd_prep_pressure                ?
_pd_prep_temperature             ?

_pd_char_colour                  ? # use ICDD colour descriptions
_refine_ls_shift/su_max          1.03
_refine_ls_shift/su_mean         0.12
_computing_structure_refinement  GSAS
_refine_ls_number_parameters     286
_refine_ls_goodness_of_fit_all   1.69
_refine_ls_number_restraints     306
_refine_ls_matrix_type           full
#==============================================================================
# 7. CHEMICAL, STRUCTURAL AND CRYSTAL DATA

_pd_char_particle_morphology     ?

_chemical_name_systematic        3',5'-bis-O-decanoyl-2'-deoxyguanosine
_chemical_name_common            dG(C10)2
_chemical_formula_moiety         'C30 H49 N5 O6'
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_melting_point          ?
_chemical_compound_source        ? # for minerals and
# natural products
_symmetry_space_group_name_Hall  ?

_exptl_crystal_F_000             ?
_exptl_crystal_density_diffrn    ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?

_cell_measurement_temperature    ?

_cell_special_details            
; ?
;

_geom_special_details            ?

# The following item identifies the program(s) used (if appropriate).
_computing_structure_solution    ?

#==============================================================================

# 8. Phase information from GSAS

_pd_phase_name                   
'from C:/Users/colan/Documents/CASTEP/dGC10/Conf C/Opt/dGC10_E.cif'
_cell_length_a                   8.3072(7)
_cell_length_b                   7.8052(10)
_cell_length_c                   25.7246(27)
_cell_angle_alpha                90.0
_cell_angle_beta                 97.491(4)
_cell_angle_gamma                90.0
_cell_volume                     1653.74(17)
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +x,+y,+z
2 -x,+y+1/2,-z

# ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS


loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_thermal_displace_type
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
C C1 0.8107(16) 0.284(4) 0.02370(10) 1.0 Uiso 0.0868(33) 2
N N2 0.8229(15) 0.461(4) 0.02053(8) 1.0 Uiso 0.0868(33) 2
C C3 0.7214(18) 0.5753(33) 0.04015(9) 1.0 Uiso 0.0868(33) 2
N N4 0.5970(16) 0.5309(22) 0.06500(9) 1.0 Uiso 0.0868(33) 2
C C5 0.5822(14) 0.3577(21) 0.06869(8) 1.0 Uiso 0.0868(33) 2
C C6 0.6786(18) 0.2339(28) 0.05013(11) 1.0 Uiso 0.0868(33) 2
N N7 0.6252(27) 0.0718(24) 0.06143(15) 1.0 Uiso 0.0868(33) 2
C C8 0.4997(25) 0.1005(15) 0.08619(14) 1.0 Uiso 0.0868(33) 2
N N9 0.4673(17) 0.2704(13) 0.09186(9) 1.0 Uiso 0.0868(33) 2
O O10 0.9090(21) 0.192(5) 0.00464(13) 1.0 Uiso 0.0868(33) 2
H H11 0.9135(17) 0.509(5) 0.00235(8) 1.0 Uiso 0.104(4) 2
N N12 0.7530(28) 0.742(4) 0.03315(14) 1.0 Uiso 0.0868(33) 2
H H13 0.683(4) 0.8328(30) 0.04673(18) 1.0 Uiso 0.104(4) 2
H H14 0.8473(31) 0.777(5) 0.01432(15) 1.0 Uiso 0.104(4) 2
H H15 0.4285(32) -0.0009(14) 0.10075(17) 1.0 Uiso 0.104(4) 2
C C16 0.3359(15) 0.3478(14) 0.11761(9) 1.0 Uiso 0.0868(33) 2
H H17 0.2339(18) 0.2573(21) 0.1112(5) 1.0 Uiso 0.104(4) 2
C C18 0.2809(20) 0.5167(18) 0.09607(33) 1.0 Uiso 0.0868(33) 2
H H19 0.355(4) 0.5554(24) 0.0659(8) 1.0 Uiso 0.104(4) 2
H H20 0.1536(24) 0.5098(27) 0.0791(6) 1.0 Uiso 0.104(4) 2
C C21 0.3008(14) 0.6455(15) 0.1410(5) 1.0 Uiso 0.0868(33) 2
H H22 0.3607(20) 0.7646(19) 0.1312(10) 1.0 Uiso 0.104(4) 2
C C23 0.3971(14) 0.5490(18) 0.1864(4) 1.0 Uiso 0.0868(33) 2
H H24 0.3362(22) 0.5699(27) 0.2213(5) 1.0 Uiso 0.104(4) 2
O O25 0.3990(19) 0.3731(17) 0.17122(17) 1.0 Uiso 0.0868(33) 2
C C26 0.5688(13) 0.6125(23) 0.2019(8) 1.0 Uiso 0.0868(33) 2
H H27 0.6179(27) 0.5536(22) 0.2352(11) 1.0 Uiso 0.104(4) 2
H H28 0.6363(18) 0.587(4) 0.1730(12) 1.0 Uiso 0.104(4) 2
O O29 0.5647(4) 0.7956(21) 0.2106(6) 1.0 Uiso 0.0868(33) 2
C C30 0.55530(31) 0.8467(19) 0.2593(6) 1.0 Uiso 0.0868(33) 2
O O31 0.5626(5) 0.7483(28) 0.2965(7) 1.0 Uiso 0.0868(33) 2
C C32 0.5349(5) 1.0374(20) 0.2635(9) 1.0 Uiso 0.0868(33) 2
H H33 0.6353(12) 1.0945(21) 0.2534(10) 1.0 Uiso 0.104(4) 2
H H34 0.4374(15) 1.0728(22) 0.2382(13) 1.0 Uiso 0.104(4) 2
C C35 0.5102(26) 1.099(4) 0.3178(13) 1.0 Uiso 0.0868(33) 2
H H36 0.4052(18) 1.165(6) 0.3150(18) 1.0 Uiso 0.104(4) 2
H H37 0.502(7) 0.995(4) 0.3408(16) 1.0 Uiso 0.104(4) 2
C C38 0.6451(22) 1.212(4) 0.3435(12) 1.0 Uiso 0.0868(33) 2
H H39 0.731(4) 1.137(6) 0.3630(20) 1.0 Uiso 0.104(4) 2
H H40 0.692(4) 1.277(6) 0.3151(17) 1.0 Uiso 0.104(4) 2
C C41 0.5926(26) 1.3414(35) 0.3817(11) 1.0 Uiso 0.0868(33) 2
H H42 0.4973(28) 1.408(5) 0.3634(20) 1.0 Uiso 0.104(4) 2
H H43 0.558(6) 1.277(5) 0.4124(17) 1.0 Uiso 0.104(4) 2
C C44 0.7228(26) 1.4679(31) 0.4026(11) 1.0 Uiso 0.0868(33) 2
H H45 0.8113(31) 1.403(4) 0.4251(17) 1.0 Uiso 0.104(4) 2
H H46 0.768(5) 1.520(5) 0.3718(16) 1.0 Uiso 0.104(4) 2
C C47 0.6656(27) 1.6115(28) 0.4350(13) 1.0 Uiso 0.0868(33) 2
H H48 0.657(7) 1.719(4) 0.4132(11) 1.0 Uiso 0.104(4) 2
H H49 0.5548(26) 1.580(6) 0.4442(27) 1.0 Uiso 0.104(4) 2
C C50 0.776(4) 1.6480(25) 0.4854(8) 1.0 Uiso 0.0868(33) 2
H H51 0.724(8) 1.597(4) 0.5152(14) 1.0 Uiso 0.104(4) 2
H H52 0.883(4) 1.590(4) 0.4832(15) 1.0 Uiso 0.104(4) 2
C C53 0.8075(30) 1.8353(28) 0.4974(10) 1.0 Uiso 0.0868(33) 2
H H54 0.883(4) 1.844(4) 0.5314(14) 1.0 Uiso 0.104(4) 2
H H55 0.861(4) 1.887(4) 0.4681(16) 1.0 Uiso 0.104(4) 2
C C56 0.657(4) 1.9346(35) 0.5026(12) 1.0 Uiso 0.0868(33) 2
H H57 0.561(4) 1.889(7) 0.4748(23) 1.0 Uiso 0.104(4) 2
H H58 0.677(5) 2.0662(34) 0.496(4) 1.0 Uiso 0.104(4) 2
H H59 0.625(7) 1.919(12) 0.5409(15) 1.0 Uiso 0.104(4) 2
O O60 0.1416(15) 0.6933(16) 0.15434(27) 1.0 Uiso 0.0868(33) 2
C C61 0.0882(17) 0.8504(16) 0.14025(27) 1.0 Uiso 0.0868(33) 2
O O62 0.1552(23) 0.9451(18) 0.11195(28) 1.0 Uiso 0.0868(33) 2
C C63 -0.0634(17) 0.8982(22) 0.1630(4) 1.0 Uiso 0.0868(33) 2
H H64 -0.1602(18) 0.8714(34) 0.1363(6) 1.0 Uiso 0.104(4) 2
H H65 -0.0687(21) 0.8277(27) 0.1956(6) 1.0 Uiso 0.104(4) 2
C C66 -0.0700(26) 1.0864(22) 0.1775(8) 1.0 Uiso 0.0868(33) 2
H H67 -0.011(5) 1.1542(23) 0.1525(8) 1.0 Uiso 0.104(4) 2
H H68 -0.1874(30) 1.123(4) 0.1735(19) 1.0 Uiso 0.104(4) 2
C C69 0.006(4) 1.1272(31) 0.2327(7) 1.0 Uiso 0.0868(33) 2
H H70 -0.079(7) 1.109(5) 0.2570(14) 1.0 Uiso 0.104(4) 2
H H71 0.099(6) 1.046(4) 0.2424(11) 1.0 Uiso 0.104(4) 2
C C72 0.070(4) 1.3080(33) 0.2404(12) 1.0 Uiso 0.0868(33) 2
H H73 0.192(4) 1.304(5) 0.2419(27) 1.0 Uiso 0.104(4) 2
H H74 0.022(8) 1.378(4) 0.2091(10) 1.0 Uiso 0.104(4) 2
C C75 0.030(4) 1.3985(27) 0.2890(10) 1.0 Uiso 0.0868(33) 2
H H76 -0.091(5) 1.387(5) 0.2903(23) 1.0 Uiso 0.104(4) 2
H H77 0.091(8) 1.3389(27) 0.3204(9) 1.0 Uiso 0.104(4) 2
C C78 0.074(4) 1.5865(23) 0.2922(8) 1.0 Uiso 0.0868(33) 2
H H79 0.160(6) 1.6070(29) 0.2687(16) 1.0 Uiso 0.104(4) 2
H H80 -0.027(5) 1.654(4) 0.2788(11) 1.0 Uiso 0.104(4) 2
C C81 0.137(5) 1.6543(21) 0.3460(10) 1.0 Uiso 0.0868(33) 2
H H82 0.096(12) 1.577(4) 0.3727(10) 1.0 Uiso 0.104(4) 2
H H83 0.259(5) 1.650(8) 0.3502(25) 1.0 Uiso 0.104(4) 2
C C84 0.086(6) 1.836(4) 0.3566(10) 1.0 Uiso 0.0868(33) 2
H H85 0.110(14) 1.9104(34) 0.3265(15) 1.0 Uiso 0.104(4) 2
H H86 -0.034(5) 1.837(10) 0.3588(26) 1.0 Uiso 0.104(4) 2
C C87 0.173(6) 1.908(4) 0.4063(14) 1.0 Uiso 0.0868(33) 2
H H88 0.216(7) 2.033(4) 0.3992(27) 1.0 Uiso 0.104(4) 2
H H89 0.272(7) 1.828(5) 0.4203(15) 1.0 Uiso 0.104(4) 2
H H90 0.091(8) 1.915(8) 0.4348(14) 1.0 Uiso 0.104(4) 2

# If you change Z, be sure to change all 3 of the following
_chemical_formula_sum            'C30 H49 N5 O6'
_chemical_formula_weight         575.75
_cell_formula_units_Z            2

# MOLECULAR GEOMETRY

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
? ? ? ? ? ?

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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
? ? ? ? ? ? ? ?

# Powder diffraction data for histogram  1
#==============================================================================
# 9. INSTRUMENT CHARACTERIZATION

_exptl_special_details           
; ?
;

# if regions of the data are excluded, the reason(s) are supplied here:
_pd_proc_info_excluded_regions   
; ?
;

# The following item is used to identify the equipment used to record
# the powder pattern when the diffractogram was measured at a laboratory
# other than the authors' home institution, e.g. when neutron or synchrotron
# radiation is used.

_pd_instr_location               
; ?
;
_pd_calibration_special_details  
# description of the method used
# to calibrate the instrument
; ?
;

_diffrn_ambient_temperature      294
_diffrn_source                   ?
_diffrn_source_target            ?
_diffrn_source_type              ?
_diffrn_measurement_device_type  ?
_diffrn_detector                 ?
_diffrn_detector_type            ? # make or model of detector

_pd_meas_scan_method             ? # options are 'step', 'cont',
# 'tof', 'fixed' or
# 'disp' (= dispersive)
_pd_meas_special_details         
;  ?
;

# The following two items identify the program(s) used (if appropriate).
_computing_data_collection       ?
_computing_data_reduction        ?

# Describe any processing performed on the data, prior to refinement.
# For example: a manual Lp correction or a precomputed absorption correction
_pd_proc_info_data_reduction     ?

# The following item is used for angular dispersive measurements only.

_diffrn_radiation_monochromator  ?

# The following items are used to define the size of the instrument.
# Not all distances are appropriate for all instrument types.

_pd_instr_dist_src/mono          ?
_pd_instr_dist_mono/spec         ?
_pd_instr_dist_src/spec          ?
_pd_instr_dist_spec/anal         ?
_pd_instr_dist_anal/detc         ?
_pd_instr_dist_spec/detc         ?

# 10. Specimen size and mounting information

# The next three fields give the specimen dimensions in mm.  The equatorial
# plane contains the incident and diffracted beam.

_pd_spec_size_axial              ? # perpendicular to
# equatorial plane

_pd_spec_size_equat              ? # parallel to
# scattering vector
# in transmission

_pd_spec_size_thick              ? # parallel to
# scattering vector
# in reflection

_pd_spec_mounting                
# This field should be
# used to give details of the
# container.
; ?
;

_pd_spec_mount_mode              ? # options are 'reflection'
# or 'transmission'

_pd_spec_shape                   ? # options are 'cylinder'
# 'flat_sheet' or 'irregular'


loop_
_atom_type_symbol
_atom_type_number_in_cell
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 60.0 0.000 0.000 2.31000 20.8439 1.02000 10.2075 1.58860 0.56870 0.86500
51.6512 0.21560 International_Tables_Vol_C
N 10.0 0.000 0.000 12.2126 0.00570 3.13220 9.89330 2.01250 28.9975 1.16630
0.58260 -11.529 International_Tables_Vol_C
O 12.0 0.000 0.000 3.04850 13.2771 2.28680 5.70110 1.54630 0.32390 0.86700
32.9089 0.25080 International_Tables_Vol_C
H 98.0 0.000 0.000 0.49300 10.5109 0.32291 26.1257 0.14019 3.14236 0.04081
57.7997 0.00304 International_Tables_Vol_C
_diffrn_radiation_probe          x-ray
_diffrn_radiation_polarisn_ratio 0.55
_diffrn_radiation_wavelength     1.5406
_diffrn_radiation_type           ?
_pd_proc_ls_prof_R_factor        0.0115
_pd_proc_ls_prof_wR_factor       0.0156
_pd_proc_ls_prof_wR_expected     0.0096
_refine_ls_R_Fsqd_factor         0.17052

_pd_proc_ls_background_function  
;   GSAS Background function number 1 with 36 terms.
 Shifted Chebyshev function of 1st kind
      1:    12592.5     2:   -14617.3     3:    6625.64     4:   -3575.60    
      5:    2794.90     6:   -2823.66     7:    2690.04     8:   -2088.00    
      9:    1071.62    10:   -181.454    11:    202.977    12:   -492.012    
     13:    442.357    14:   -353.955    15:    211.950    16:    68.0129    
     17:   -227.257    18:    188.320    19:   -61.2709    20:   -27.5406    
     21:    4.79306    22:    78.7039    23:   -115.802    24:    96.5546    
     25:   -39.3211    26:   -28.5510    27:    60.4133    28:   -51.8408    
     29:    41.0777    30:   -37.2673    31:    33.4308    32:   -40.7213    
     33:    49.0372    34:   -42.7856    35:    32.6701    36:   -19.6815    
;

_exptl_absorpt_process_details   
;   GSAS Absorption/surface roughness correction: function number 0
 No correction is applied.
;
_exptl_absorpt_correction_T_min  1.00000
_exptl_absorpt_correction_T_max  1.00000
# Extinction correction
_gsas_exptl_extinct_corr_T_min   1.00000
_gsas_exptl_extinct_corr_T_max   1.00000

_pd_proc_ls_profile_function     
;
 CW Profile function number 3 with  19 terms
 Pseudovoigt profile coefficients as parameterized in
 P. Thompson, D.E. Cox & J.B. Hastings (1987). J. Appl. Cryst.,20,79-83.
 Asymmetry correction of L.W. Finger, D.E. Cox & A. P. Jephcoat (1994).
 J. Appl. Cryst.,27,892-900.
 #1(GU)   =  472.470 #2(GV)   =    0.000 #3(GW)   =    4.216
 #4(GP)   =    0.000 #5(LX)   =    0.000 #6(LY)   =   73.926
 #7(S/L)  =   0.0044 #8(H/L)  =   0.0174
 #9(trns) =     0.00 #10(shft)=   0.0000
 #11(stec)=     0.00 #12(ptec)=     0.00 #13(sfec)=     0.00
 #14(L11) =    0.244 #15(L22) =   -0.378 #16(L33) =   -0.054
 #17(L12) =    0.144 #18(L13) =    0.099 #19(L23) =   -0.017
 Peak tails are ignored  where the intensity is below 0.0025 times the peak
   Aniso. broadening axis   0.0   0.0   1.0
;
_pd_proc_ls_peak_cutoff          0.00250
_pd_proc_info_datetime           2016-08-16T12:37:50
_pd_calc_method                  'Rietveld Refinement'

#---- raw/calc data loop -----
_pd_meas_2theta_range_min        3.0
_pd_meas_2theta_range_max        50.00527
_pd_meas_2theta_range_inc        0.01707
_pd_proc_2theta_range_min        3.01864
_pd_proc_2theta_range_max        50.02392
_pd_proc_2theta_range_inc        0.01707

loop_
_pd_meas_counts_total
_pd_proc_ls_weight
_pd_proc_intensity_bkg_calc
_pd_calc_intensity_total
51199.0 0.0000195 50358.46875 50642.83203
48191.0 0.0000208 49799.22266 50112.35156
47972.0 0.0000208 49284.25391 49630.93750
48953.0 0.0000204 48807.16406 49193.36719
49768.0 0.0000201 48362.19922 48795.48828
50033.0 0.0000200 47944.29688 48434.44141
48561.0 0.0000206 47548.96484 48108.89844
47682.0 0.0000210 47172.25781 47819.73047
46832.0 0.0000214 46810.66016 47572.56641
45644.0 0.0000219 46461.19922 47391.31641
44915.0 0.0000223 46121.23438 47367.75391
45753.0 0.0000219 45788.48828 47756.75781
46872.0 0.0000213 45461.07031 48999.62891
50754.0 0.0000197 45137.32031 51486.48828
54947.0 0.0000182 44815.91406 55252.82031
60671.0 0.0000165 44495.70313 60104.41406
67005.0 0.0000149 44175.80859 65940.53125
74560.0 0.0000134 43855.51563 72860.53125
82217.0 0.0000122 43534.26563 81100.62500
90359.0 0.0000111 43211.69531 90874.38281
100872.0 9.91e-6 42887.53516 102117.73438
111832.0 8.94e-6 42561.63672 114521.88281
126723.0 7.89e-6 42233.98047 128599.52344
145556.0 6.87e-6 41904.59375 146346.48438
167425.0 5.97e-6 41573.58594 166194.21875
175652.0 5.69e-6 41241.16016 174002.87500
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3455.0 0.0002894 3320.02734 3391.82910
3395.0 0.0002946 3316.23413 3389.35449
3342.0 0.0002992 3312.44385 3387.10303
3328.0 0.0003005 3308.66479 3385.06152
3278.0 0.0003051 3304.89087 3383.10010
3249.0 0.0003078 3301.12476 3381.16870
3258.0 0.0003069 3297.36816 3379.16577
3403.0 0.0002939 3293.61816 3376.97900
3345.0 0.0002990 3289.87939 3374.52075
3434.0 0.0002912 3286.14893 3371.70703
3359.0 0.0002977 3282.42969 3368.48267
3380.0 0.0002959 3278.71802 3364.81128
3253.0 0.0003074 3275.01953 3360.78467
3440.0 0.0002907 3271.33057 3356.30566
3378.0 0.0002960 3267.65405 3351.38232
3291.0 0.0003039 3263.98657 3346.13501
3216.0 0.0003109 3260.33325 3340.63013
3244.0 0.0003083 3256.69092 3334.94214
3300.0 0.0003030 3253.06104 3329.13232
3295.0 0.0003035 3249.44189 3323.23340
3312.0 0.0003019 3245.83740 3317.32983
3284.0 0.0003045 3242.24463 3311.47607
3306.0 0.0003025 3238.66504 3305.71924
3342.0 0.0002992 3235.09766 3300.11768
3253.0 0.0003074 3231.54199 3294.72363
3303.0 0.0003028 3228.00244 3289.58838
3214.0 0.0003111 3224.47388 3284.78809
3247.0 0.0003080 3220.95947 3280.29785
3304.0 0.0003027 3217.45630 3276.15503
3258.0 0.0003069 3213.96899 3272.39722
3237.0 0.0003089 3210.49268 3269.08325
3188.0 0.0003137 3207.03027 3266.11719
3251.0 0.0003076 3203.57910 3263.48486
3236.0 0.0003090 3200.14307 3261.19604
3213.0 0.0003112 3196.71802 3259.20581
3263.0 0.0003065 3193.30615 3257.46460
3117.0 0.0003208 3189.90479 3255.89771
3194.0 0.0003131 3186.51831 3254.43384
3195.0 0.0003130 3183.14160 3252.97803
3115.0 0.0003210 3179.77759 3251.44556
3097.0 0.0003229 3176.42358 3249.76831
3190.0 0.0003135 3173.08032 3247.89160
3185.0 0.0003140 3169.75073 3245.83032
3136.0 0.0003189 3166.42944 3243.55078
3171.0 0.0003154 3163.11841 3241.12134
3169.0 0.0003156 3159.81641 3238.59741
3148.0 0.0003177 3156.52661 3236.04346
3134.0 0.0003191 3153.24365 3233.55273
3248.0 0.0003079 3149.96973 3231.10815
3141.0 0.0003184 3146.70288 3228.83252
3073.0 0.0003254 3143.44678 3226.65796
3106.0 0.0003220 3140.19604 3224.72168
3284.0 0.0003045 3136.95264 3222.88477
3260.0 0.0003067 3133.71460 3221.22705
3164.0 0.0003161 3130.48560 3219.78296
3284.0 0.0003045 3127.26001 3218.48560
3165.0 0.0003160 3124.04053 3217.38037
3190.0 0.0003135 3120.82324 3216.37476
3110.0 0.0003215 3117.61353 3215.69385
3140.0 0.0003185 3114.40552 3215.21899
3195.0 0.0003130 3111.20093 3214.96265
3205.0 0.0003120 3107.99976 3214.88867
3127.0 0.0003198 3104.79907 3214.95532
3293.0 0.0003037 3101.60205 3215.09888
3140.0 0.0003185 3098.40503 3215.25171
3054.0 0.0003274 3095.20996 3215.34399
3189.0 0.0003136 3092.01294 3215.32397
3223.0 0.0003103 3088.81787 3215.17261
3230.0 0.0003096 3085.62085 3214.90283
3096.0 0.0003230 3082.42383 3214.54663
3124.0 0.0003201 3079.22290 3214.07056
3178.0 0.0003147 3076.02197 3213.49292
3128.0 0.0003197 3072.81738 3212.78052
3036.0 0.0003294 3069.61108 3211.86230
3188.0 0.0003137 3066.39917 3210.63574
3138.0 0.0003187 3063.18555 3208.96631
3152.0 0.0003173 3059.96631 3206.70190
3183.0 0.0003142 3056.74390 3203.69360
3072.0 0.0003255 3053.51489 3199.80688
3057.0 0.0003271 3050.28003 3194.94409
3125.0 0.0003200 3047.04224 3189.05518
3061.0 0.0003267 3043.79736 3182.13647
3071.0 0.0003256 3040.54614 3173.90234
3174.0 0.0003151 3037.28711 3165.19727
3089.0 0.0003237 3034.02441 3155.86035
3084.0 0.0003243 3030.75293 3146.08984
3070.0 0.0003257 3027.47461 3136.11523
3147.0 0.0003178 3024.18750 3126.12305
3079.0 0.0003248 3020.89624 3116.32202
3011.0 0.0003321 3017.59546 3106.87524
3078.0 0.0003249 3014.28735 3097.75928
3045.0 0.0003284 3010.97046 3089.10913
3120.0 0.0003205 3007.64868 3080.98511
3061.0 0.0003267 3004.31738 3073.39233
3028.0 0.0003303 3000.97876 3066.34009
3034.0 0.0003296 2997.63110 3059.80322
2956.0 0.0003383 2994.27905 3053.76807
2999.0 0.0003334 2990.91748 3048.18555
2939.0 0.0003403 2987.54858 3043.01343
2892.0 0.0003458 2984.17310 3038.26685
2920.0 0.0003425 2980.78955 3033.77490
2894.0 0.0003455 2977.40259 3029.55688
3016.0 0.0003316 2974.00684 3025.55859
3000.0 0.0003333 2970.60571 3021.75244
2992.0 0.0003342 2967.19751 3018.10303
2964.0 0.0003374 2963.78711 3014.59253
2946.0 0.0003394 2960.36938 3011.19897
3012.0 0.0003320 2956.94775 3007.92212
3018.0 0.0003313 2953.52075 3004.75537
2868.0 0.0003487 2950.09326 3001.69067
2983.0 0.0003352 2946.66040 2998.74756
2915.0 0.0003431 2943.22534 2995.94580
2898.0 0.0003451 2939.78735 2993.30591
3027.0 0.0003304 2936.35083 2990.83423
2963.0 0.0003375 2932.91138 2988.55054
2903.0 0.0003445 2929.47217 2986.45142
2929.0 0.0003414 2926.03345 2984.55225
3004.0 0.0003329 2922.59448 2982.83179
2869.0 0.0003486 2919.16064 2981.28979
2939.0 0.0003403 2915.72681 2979.90674
2933.0 0.0003409 2912.29834 2978.66675
2914.0 0.0003432 2908.87109 2977.53979
2905.0 0.0003442 2905.45239 2976.49414
2931.0 0.0003412 2902.03662 2975.55225
2863.0 0.0003493 2898.62915 2974.57129
2872.0 0.0003482 2895.22632 2973.57397
2983.0 0.0003352 2891.83521 2972.53833
2904.0 0.0003444 2888.45020 2971.43164
2980.0 0.0003356 2885.07666 2970.23242
2847.0 0.000351 2881.71167 2968.90527
2898.0 0.0003451 2878.36084 2967.42114
2951.0 0.0003389 2875.01978 2965.76416
2824.0 0.000354 2871.69360 2963.91235
2772.0 0.000361 2868.37939 2961.86768
2927.0 0.0003416 2865.08252 2959.64893
2834.0 0.000353 2861.79883 2957.26440
2779.0 0.000360 2858.53198 2954.72607
2801.0 0.000357 2855.28369 2952.02686
2863.0 0.0003493 2852.05127 2949.14380
2935.0 0.0003407 2848.83936 2946.05762
2915.0 0.0003431 2845.64673 2942.73779
2851.0 0.000351 2842.47388 2939.17578
2877.0 0.0003476 2839.32080 2935.37451
2763.0 0.000362 2836.19116 2931.36060
2905.0 0.0003442 2833.08325 2927.16943
2886.0 0.0003465 2829.99805 2922.84570
2881.0 0.0003471 2826.93506 2918.42212
2786.0 0.000359 2823.89819 2913.94849
2871.0 0.0003483 2820.88550 2909.45850
2840.0 0.000352 2817.89722 2904.99536
2757.0 0.000363 2814.93359 2900.60229
2980.0 0.0003356 2811.99854 2896.32910
2822.0 0.000354 2809.08789 2892.20728
2845.0 0.000351 2806.20435 2888.27393
2804.0 0.000357 2803.34741 2884.55151
2838.0 0.000352 2800.51709 2881.06519
2921.0 0.0003423 2797.71704 2877.79736
2920.0 0.0003425 2794.94214 2874.74585
2879.0 0.0003473 2792.19629 2871.91772
3014.0 0.0003318 2789.47681 2869.17163
2897.0 0.0003452 2786.78784 2866.64746
2980.0 0.0003356 2784.12451 2864.21387
2989.0 0.0003346 2781.48999 2861.83130
3053.0 0.0003275 2778.88159 2859.43628
3098.0 0.0003228 2776.30322 2856.98633
2921.0 0.0003423 2773.75000 2854.44702
2907.0 0.0003440 2771.22461 2851.81958
2880.0 0.0003472 2768.72485 2849.12891
2944.0 0.0003397 2766.25342 2846.43726
2955.0 0.0003384 2763.80591 2843.76636
2793.0 0.000358 2761.38477 2841.21069
2965.0 0.0003373 2758.98682 2838.82788
2791.0 0.000358 2756.61572 2836.66528
2818.0 0.000355 2754.26587 2834.74683
2915.0 0.0003431 2751.93945 2833.13062
2813.0 0.000355 2749.63599 2831.72437
2724.0 0.000367 2747.35205 2830.55518
2862.0 0.0003494 2745.09106 2829.56226
2843.0 0.000352 2742.84888 2828.70801
2885.0 0.0003466 2740.62573 2827.93091
2702.0 0.000370 2738.41895 2827.07544
2887.0 0.0003464 2736.23169 2826.27002
2831.0 0.000353 2734.05884 2825.34424
2803.0 0.000357 2731.90186 2824.28589
2827.0 0.000354 2729.75684 2823.07983
2801.0 0.000357 2727.62720 2821.74634
2757.0 0.000363 2725.50806 2820.35376
2817.0 0.000355 2723.40015 2818.99878
2634.0 0.000380 2721.30005 2817.80542
2727.0 0.000367 2719.21118 2816.88135
2701.0 0.000370 2717.12793 2816.36523
2839.0 0.000352 2715.05176 2816.36279
2780.0 0.000360 2712.97974 2816.97754
2726.0 0.000367 2710.91113 2818.28198
2773.0 0.000361 2708.84668 2820.33105
2682.0 0.000373 2706.78320 2823.14771
2757.0 0.000363 2704.72119 2826.71802
2716.0 0.000368 2702.65723 2831.00977
2842.0 0.000352 2700.59326 2835.93921
2798.0 0.000357 2698.52588 2841.39868
2723.0 0.000367 2696.45630 2847.22510
2924.0 0.0003420 2694.38062 2853.23706
2842.0 0.000352 2692.30103 2859.15039
2854.0 0.0003504 2690.21460 2864.71753
2852.0 0.0003506 2688.12207 2869.65063
2862.0 0.0003494 2686.02051 2873.68774
2986.0 0.0003349 2683.91211 2876.60815
3006.0 0.0003327 2681.79395 2878.26782
2856.0 0.0003501 2679.66675 2878.59741
3017.0 0.0003315 2677.52856 2877.56836
2983.0 0.0003352 2675.38110 2875.21899
2898.0 0.0003451 2673.22266 2871.62158
2945.0 0.0003396 2671.05273 2867.01196
2989.0 0.0003346 2668.87256 2861.28516
2874.0 0.0003479 2666.67969 2854.68066
2898.0 0.0003451 2664.47705 2847.43311
2874.0 0.0003479 2662.26245 2839.74048
2777.0 0.000360 2660.03760 2831.91602
2856.0 0.0003501 2657.80054 2823.94604
2883.0 0.0003469 2655.55469 2816.09448
2864.0 0.0003492 2653.29810 2808.45288
2913.0 0.0003433 2651.03247 2801.08618
2736.0 0.000365 2648.75708 2793.98413
2680.0 0.000373 2646.47534 2787.19897
2735.0 0.000366 2644.18506 2780.58374
2856.0 0.0003501 2641.88940 2774.10376
2783.0 0.000359 2639.58667 2767.67603
2756.0 0.000363 2637.28174 2761.25684
2679.0 0.000373 2634.97241 2754.79492
2640.0 0.000379 2632.66211 2748.28076
2673.0 0.000374 2630.34985 2741.72461
2597.0 0.000385 2628.03833 2735.16919
2712.0 0.000369 2625.73096 2728.60034
2618.0 0.000382 2623.42603 2722.14429
2700.0 0.000370 2621.12646 2715.82129
2698.0 0.000371 2618.83301 2709.68042
2654.0 0.000377 2616.55005 2703.76782
2612.0 0.000383 2614.27588 2698.10352
2600.0 0.000385 2612.01392 2692.71851
2657.0 0.000376 2609.76440 2687.58105
2665.0 0.000375 2607.53271 2682.69702
2637.0 0.000379 2605.31616 2678.04199
2637.0 0.000379 2603.11865 2673.58716
2578.0 0.000388 2600.94092 2669.23242
2639.0 0.000379 2598.78711 2665.14722
2497.0 0.000400 2596.65576 2661.23926
2663.0 0.000376 2594.55005 2657.53613
2547.0 0.000393 2592.46973 2654.12134
2540.0 0.000394 2590.41968 2650.92529
2644.0 0.000378 2588.39795 2648.03101
2667.0 0.000375 2586.40698 2645.47461
2613.0 0.000383 2584.44849 2643.24390
2679.0 0.000373 2582.52173 2641.36060
2651.0 0.000377 2580.62964 2639.82349
2653.0 0.000377 2578.77173 2638.62061
2572.0 0.000389 2576.94946 2637.74146
2628.0 0.000381 2575.16138 2637.16235
2605.0 0.000384 2573.41016 2636.81494
2669.0 0.000375 2571.69434 2636.71948
2665.0 0.000375 2570.01440 2636.77954
2532.0 0.000395 2568.36890 2636.99609
2640.0 0.000379 2566.75928 2637.29956
2598.0 0.000385 2565.18286 2637.65796
2661.0 0.000376 2563.64014 2638.04419
2714.0 0.000368 2562.12817 2638.43066
2595.0 0.000385 2560.64746 2638.80322
2528.0 0.000396 2559.19507 2639.14648
2598.0 0.000385 2557.77002 2639.44824
2744.0 0.000364 2556.36914 2639.71851
2562.0 0.000390 2554.99023 2639.76758
2563.0 0.000390 2553.63281 2639.82935
2644.0 0.000378 2552.29175 2639.73169
2553.0 0.000392 2550.96460 2639.41821
2532.0 0.000395 2549.64819 2638.84424
2497.0 0.000400 2548.34082 2637.92944
2614.0 0.000383 2547.03711 2636.64893
2633.0 0.000380 2545.73389 2634.97363
2620.0 0.000382 2544.42700 2632.90308
2602.0 0.000384 2543.11475 2630.46851
2656.0 0.000377 2541.79102 2627.68091
2530.0 0.000395 2540.45264 2624.60156
2546.0 0.000393 2539.09497 2621.27808
2502.0 0.000400 2537.71655 2617.77246
2626.0 0.000381 2536.31079 2614.13501
2526.0 0.000396 2534.87500 2610.41772
2519.0 0.000397 2533.40552 2606.66187
2530.0 0.000395 2531.90015 2602.91553
2524.0 0.000396 2530.35400 2599.20313
2526.0 0.000396 2528.76489 2595.55005
2643.0 0.000378 2527.13013 2591.96802
2527.0 0.000396 2525.44775 2588.46265
2621.0 0.000382 2523.71753 2585.03003
2574.0 0.000389 2521.93604 2581.66138
2551.0 0.000392 2520.10376 2578.35034
2514.0 0.000398 2518.21973 2575.09082
2537.0 0.000394 2516.28760 2571.87500
2483.0 0.000403 2514.30493 2568.69312
2579.0 0.000388 2512.27612 2565.55615
2535.0 0.000394 2510.20288 2562.47388
2562.0 0.000390 2508.09155 2559.45679
2607.0 0.000384 2505.94360 2556.51685
2570.0 0.000389 2503.76660 2553.66382
2526.0 0.000396 2501.56567 2550.91724
2527.0 0.000396 2499.35132 2548.28857
2571.0 0.000389 2497.12915 2545.79126
2537.0 0.000394 2494.90942 2543.44141
2456.0 0.000407 2492.70264 2541.25220
2566.0 0.000390 2490.51953 2539.24243
2601.0 0.000384 2488.37476 2537.41113
2535.0 0.000394 2486.27759 2535.77856
2421.0 0.000413 2484.24414 2534.34009
2484.0 0.000403 2482.28613 2533.10498
2523.0 0.000396 2480.42090 2532.07300
2628.0 0.000381 2478.65967 2531.25708
2533.0 0.000395 2477.01904 2530.62256
2554.0 0.000392 2475.51099 2530.18213
2488.0 0.000402 2474.15112 2529.93579
2471.0 0.000405 2472.94897 2529.87866
2497.0 0.000400 2471.91699 2530.01782
2512.0 0.000398 2471.06226 2530.35107
2567.0 0.000390 2470.39209 2530.88965
2564.0 0.000390 2469.90698 2531.63501
2514.0 0.000398 2469.60718 2532.59961
2562.0 0.000390 2469.48511 2533.78540
2479.0 0.000403 2469.52979 2535.20117
2502.0 0.000400 2469.72021 2536.85254
2447.0 0.000409 2470.03174 2538.74023
2517.0 0.000397 2470.42627 2540.86523
2595.0 0.000385 2470.85767 2543.21606
2487.0 0.000402 2471.26611 2545.76172
2506.0 0.000399 2471.57861 2548.46533
2519.0 0.000397 2471.70581 2551.26099
2465.0 0.000406 2471.54053 2554.07056
2579.0 0.000388 2470.95508 2556.76416
2460.0 0.000407 2469.79883 2559.20850
2549.0 0.000392 2467.89526 2561.20825
2487.0 0.000402 2465.03833 2562.52100
2544.0 0.000393 2460.99463 2562.87427
2484.0 . . .
_pd_meas_number_of_points        2755
_pd_proc_number_of_points        2755

_reflns_number_total             340
_reflns_limit_h_min              0
_reflns_limit_h_max              4
_reflns_limit_k_min              0
_reflns_limit_k_max              4
_reflns_limit_l_min              -15
_reflns_limit_l_max              15
_reflns_d_resolution_high        1.823
_reflns_d_resolution_low         25.505
#--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--eof--#
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Ethanol'
