# Electronic Supplementary Material (ESI) for Physical Chemistry Chemical Physics.
# This journal is © the Owner Societies 2016

####################################################################### 
# 
# 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_ojdula
_database_code_depnum_ccdc_archive 'CCDC 1472258'
_audit_update_record             
;
2016-04-04 deposited with the CCDC.
2016-06-23 downloaded from the CCDC.
;
_nottingham_internal_coll_name   OJDULA
_nottingham_internal_coll_number 14056
_nottingham_internal_coll_client /JDU
_nottingham_internal_coll_type   custom
_nottingham_internal_coll_frame_method 'omega scans'
_nottingham_internal_coll_frame_time 2.0000
_nottingham_internal_coll_frame_width 1.0000
_nottingham_internal_coll_user   pczwl
_nottingham_internal_coll_date   09/10/2014
_nottingham_internal_coll_location NOTTS
_nottingham_internal_NCS_number  ?
_nottingham_internal_process_date 10/10/2014
_nottingham_internal_process_user pczwl
_nottingham_internal_solution_date 10/10/2014
_nottingham_internal_solution_user pczwl
_nottingham_internal_refinement_date 14/10/2014
_nottingham_internal_refinement_user pczwl
_nottingham_internal_self_archive_date ?
_nottingham_internal_self_validation_date ?
_nottingham_internal_self_validation_user ?
_nottingham_internal_validation_date 14/10/2014
_nottingham_internal_validation_user pczwl
_nottingham_internal_archive_date 14/10/2014

_refine_special_details          ?
_audit_creation_date             2014-10-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C6 H11 N2, C3 H3 N2, H2 O'
_chemical_formula_sum            'C9 H16 N4 O'
_chemical_formula_weight         196.26
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C9 H16 N4 O'
_chemical_oxdiff_usercomment     
'OJDULA #14056 SN-320 IN FOMBLIN FILM ON A MICROMOUNT FOR /JDU'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   7.3864(4)
_cell_length_b                   12.0203(7)
_cell_length_c                   12.5938(7)
_cell_angle_alpha                90
_cell_angle_beta                 103.725(6)
_cell_angle_gamma                90
_cell_volume                     1086.24(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2665
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      74.9650
_cell_measurement_theta_min      3.7680
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.669
_exptl_absorpt_correction_T_max  0.780
_exptl_absorpt_correction_T_min  0.667
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.200
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.9416
_exptl_crystal_size_mid          0.63
_exptl_crystal_size_min          0.5186
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            4439
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.873
_diffrn_reflns_theta_min         5.158
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      120(2)
_diffrn_crystal_treatment        'flash frozen in gaseous N2'
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 10.3613
_diffrn_detector_type            'Agilent Diffraction Atlas detector'
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega   71.00   98.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3822  -45.0000    0.0000 27

#__ type_ start__ end____ width___ exp.time_
  2 omega   33.00   91.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3822  -30.0000    0.0000 58

#__ type_ start__ end____ width___ exp.time_
  3 omega   29.00   56.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       42.9402 -133.0000  -77.0000 27

#__ type_ start__ end____ width___ exp.time_
  4 omega   38.00  121.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3822 -125.0000 -150.0000 83

#__ type_ start__ end____ width___ exp.time_
  5 omega   85.00  175.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3822   15.0000 -180.0000 90

#__ type_ start__ end____ width___ exp.time_
  6 omega   76.00  104.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3822   77.0000  120.0000 28

#__ type_ start__ end____ width___ exp.time_
  7 omega  121.00  177.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3822   77.0000  120.0000 56

#__ type_ start__ end____ width___ exp.time_
  8 omega   96.00  157.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3822  125.0000  150.0000 61

#__ type_ start__ end____ width___ exp.time_
  9 omega   37.00   96.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      107.3822  -45.0000  150.0000 59

#__ type_ start__ end____ width___ exp.time_
 10 omega -109.00  -22.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -57.0000  150.0000 87

#__ type_ start__ end____ width___ exp.time_
 11 omega -111.00  -23.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -38.5000  -38.0000   30.0000 88
;
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'SuperNova-Duo, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_measurement_specimen_support 'MiTeGen micromount'
_diffrn_orient_matrix_UB_11      -0.0653974000
_diffrn_orient_matrix_UB_12      0.0599118000
_diffrn_orient_matrix_UB_13      0.0924425000
_diffrn_orient_matrix_UB_21      -0.1438357000
_diffrn_orient_matrix_UB_22      0.0659997000
_diffrn_orient_matrix_UB_23      -0.0855514000
_diffrn_orient_matrix_UB_31      -0.1452698000
_diffrn_orient_matrix_UB_32      -0.0920833000
_diffrn_orient_matrix_UB_33      -0.0010436000
_diffrn_radiation_collimation    'focusing mirrors'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'microfocus sealed tube'
_diffrn_source_target            Cu
_diffrn_source_type              'Agilent Diffraction microfocus tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                1988
_reflns_number_total             2149
_reflns_odcompleteness_completeness 99.32
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2013)'
_refine_diff_density_max         0.226
_refine_diff_density_min         -0.263
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2149
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0542
_refine_ls_R_factor_gt           0.0509
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0928P)²+0.2170P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1423
_refine_ls_wR_factor_ref         0.1456
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C10(H10), C12(H12), C13(H13)
2.b Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
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
N1 N 0.54846(15) 0.01420(9) 0.34134(9) 0.0283(3) Uani 1 1 d . . . . .
C2 C 0.47886(17) 0.10802(11) 0.37161(10) 0.0269(3) Uani 1 1 d . . . . .
N3 N 0.59815(15) 0.14431(10) 0.46193(9) 0.0299(3) Uani 1 1 d . . . . .
C4 C 0.74557(19) 0.07094(13) 0.48989(11) 0.0339(3) Uani 1 1 d . . . . .
H4 H 0.8490 0.0765 0.5511 0.041 Uiso 1 1 calc R . . . .
C5 C 0.71478(19) -0.00970(12) 0.41408(11) 0.0329(3) Uani 1 1 d . . . . .
H5 H 0.7931 -0.0717 0.4111 0.039 Uiso 1 1 calc R . . . .
C6 C 0.4695(2) -0.04863(14) 0.24148(12) 0.0403(4) Uani 1 1 d . . . . .
H6A H 0.3367 -0.0619 0.2359 0.060 Uiso 1 1 calc GR . . . .
H6B H 0.5344 -0.1200 0.2439 0.060 Uiso 1 1 calc GR . . . .
H6C H 0.4846 -0.0060 0.1778 0.060 Uiso 1 1 calc GR . . . .
C7 C 0.2999(2) 0.16141(12) 0.31834(13) 0.0378(4) Uani 1 1 d . . . . .
H7A H 0.2338 0.1830 0.3741 0.057 Uiso 1 1 calc GR . . . .
H7B H 0.2233 0.1089 0.2671 0.057 Uiso 1 1 calc GR . . . .
H7C H 0.3240 0.2277 0.2785 0.057 Uiso 1 1 calc GR . . . .
C8 C 0.5760(2) 0.24663(15) 0.52063(14) 0.0457(4) Uani 1 1 d . . . . .
H8A H 0.5570 0.3095 0.4697 0.069 Uiso 1 1 calc GR . . . .
H8B H 0.6882 0.2594 0.5789 0.069 Uiso 1 1 calc GR . . . .
H8C H 0.4678 0.2395 0.5526 0.069 Uiso 1 1 calc GR . . . .
N9 N 0.64579(18) 0.23416(10) 0.14883(11) 0.0386(3) Uani 1 1 d . . . . .
C10 C 0.7825(2) 0.17245(12) 0.21058(11) 0.0339(3) Uani 1 1 d . . . . .
H10 H 0.8404 0.1917 0.2839 0.041 Uiso 1 1 calc R . . . .
N11 N 0.83186(17) 0.08252(10) 0.16241(10) 0.0343(3) Uani 1 1 d . . . . .
C12 C 0.7160(2) 0.08609(12) 0.06000(12) 0.0359(4) Uani 1 1 d . . . . .
H12 H 0.7142 0.0333 0.0036 0.043 Uiso 1 1 calc R . . . .
C13 C 0.6039(2) 0.17707(13) 0.05158(12) 0.0371(4) Uani 1 1 d . . . . .
H13 H 0.5115 0.1978 -0.0115 0.045 Uiso 1 1 calc R . . . .
O1 O 0.46195(15) 0.39715(10) 0.24754(10) 0.0444(3) Uani 1 1 d . . . . .
H1A H 0.536(3) 0.453(2) 0.2805(19) 0.067 Uiso 1 1 d R . . . .
H1B H 0.531(3) 0.347(2) 0.223(2) 0.067 Uiso 1 1 d 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
N1 C2 1.3321(17) . ?
N1 C5 1.3772(17) . ?
N1 C6 1.4642(18) . ?
C2 N3 1.3360(17) . ?
C2 C7 1.4793(18) . ?
N3 C4 1.3804(18) . ?
N3 C8 1.4641(19) . ?
C4 H4 0.9500 . ?
C4 C5 1.342(2) . ?
C5 H5 0.9500 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
N9 C10 1.343(2) . ?
N9 C13 1.374(2) . ?
C10 H10 0.9500 . ?
C10 N11 1.3320(19) . ?
N11 C12 1.3688(18) . ?
C12 H12 0.9500 . ?
C12 C13 1.360(2) . ?
C13 H13 0.9500 . ?
O1 H1A 0.90(2) . ?
O1 H1B 0.89(3) . ?

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 N1 C5 109.28(11) . . ?
C2 N1 C6 125.48(12) . . ?
C5 N1 C6 125.04(12) . . ?
N1 C2 N3 107.38(11) . . ?
N1 C2 C7 126.97(12) . . ?
N3 C2 C7 125.62(13) . . ?
C2 N3 C4 109.25(11) . . ?
C2 N3 C8 125.03(12) . . ?
C4 N3 C8 125.72(12) . . ?
N3 C4 H4 126.6 . . ?
C5 C4 N3 106.84(12) . . ?
C5 C4 H4 126.6 . . ?
N1 C5 H5 126.4 . . ?
C4 C5 N1 107.24(12) . . ?
C4 C5 H5 126.4 . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
N1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N3 C8 H8A 109.5 . . ?
N3 C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 N9 C13 102.69(12) . . ?
N9 C10 H10 122.1 . . ?
N11 C10 N9 115.73(13) . . ?
N11 C10 H10 122.1 . . ?
C10 N11 C12 103.08(12) . . ?
N11 C12 H12 125.3 . . ?
C13 C12 N11 109.36(13) . . ?
C13 C12 H12 125.3 . . ?
N9 C13 H13 125.4 . . ?
C12 C13 N9 109.15(13) . . ?
C12 C13 H13 125.4 . . ?
H1A O1 H1B 109(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O1 H1A N11 0.90(2) 1.89(3) 2.7840(16) 172(2) 2_655
O1 H1B N9 0.89(3) 1.95(3) 2.8335(17) 170(2) .

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 N3 C4 -0.62(14) . . . . ?
N1 C2 N3 C8 178.66(12) . . . . ?
C2 N1 C5 C4 0.29(15) . . . . ?
C2 N3 C4 C5 0.80(15) . . . . ?
N3 C4 C5 N1 -0.65(15) . . . . ?
C5 N1 C2 N3 0.21(14) . . . . ?
C5 N1 C2 C7 -177.90(13) . . . . ?
C6 N1 C2 N3 -174.90(12) . . . . ?
C6 N1 C2 C7 7.0(2) . . . . ?
C6 N1 C5 C4 175.43(13) . . . . ?
C7 C2 N3 C4 177.52(13) . . . . ?
C7 C2 N3 C8 -3.2(2) . . . . ?
C8 N3 C4 C5 -178.47(13) . . . . ?
N9 C10 N11 C12 -0.15(16) . . . . ?
C10 N9 C13 C12 -0.15(16) . . . . ?
C10 N11 C12 C13 0.05(16) . . . . ?
N11 C12 C13 N9 0.07(17) . . . . ?
C13 N9 C10 N11 0.19(17) . . . . ?

_shelx_SHELXL_version_number     2014/7
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
3 0 -7 0.2134 3.0012 -0.0292 -6.9887 -0.8441 0.1643 -0.4260
1 -4 -7 0.3553 0.9922 -4.0215 -6.9934 -0.9523 0.1902 0.2335
-3 -5 2 0.4025 -3.0117 -4.9826 1.9918 0.0826 -0.0661 0.8942
-4 -1 7 0.2955 -4.0034 -0.9680 6.9861 0.8496 -0.0857 0.6634
-2 3 7 0.2598 -1.9944 3.0243 6.9908 0.9579 -0.1116 0.0039
0 5 6 0.2980 0.0102 5.0153 5.9964 0.8541 -0.1835 -0.4696
-2 5 -4 0.2980 -1.9870 4.9841 -4.0050 0.0583 0.9574 -0.1661
-4 0 -2 0.4347 -3.9989 -0.0002 -2.0103 0.0757 0.7472 0.5830
-4 -4 0 0.4134 -4.0087 -3.9889 -0.0103 0.0222 0.3142 0.9497
0 -7 3 0.3337 -0.0171 -6.9820 3.0003 -0.1398 -0.7150 0.6423
1 -6 4 0.2941 0.9849 -5.9813 4.0024 -0.0528 -0.8788 0.4035
3 -4 3 0.3626 2.9895 -3.9903 3.0080 -0.1565 -0.9507 -0.0700
-3 6 3 0.2891 -2.9863 6.0089 2.9891 0.8316 0.5704 -0.1226
-4 3 3 0.3528 -3.9931 3.0138 2.9869 0.7178 0.5177 0.2994
-5 -1 3 0.3993 -5.0023 -0.9801 2.9850 0.5444 0.3994 0.8138
1 -7 -2 0.3762 0.9840 -7.0010 -1.9948 -0.6682 -0.4329 0.5038
3 -6 -3 0.3223 2.9863 -6.0089 -2.9891 -0.8316 -0.5704 0.1226
4 -4 -3 0.3023 3.9908 -4.0127 -2.9867 -0.7775 -0.5833 -0.2071
-2 -3 7 0.3091 -2.0084 -2.9692 6.9921 0.5998 -0.5053 0.5579
-1 -1 8 0.3256 -1.0041 -0.9696 7.9941 0.7466 -0.6035 0.2268
-2 -4 -5 0.4115 -2.0078 -4.0096 -5.0026 -0.5714 0.4521 0.6661
0 1 -8 0.2688 0.0043 0.9713 -7.9969 -0.6813 0.7476 -0.0817
2 4 -6 0.2980 2.0105 3.9716 -5.9927 -0.4475 0.4856 -0.6515
3 6 -1 0.4214 3.0137 5.9850 -0.9925 0.0697 0.0464 -0.9879
1 -3 7 0.3446 0.9911 -2.9742 7.0005 0.4041 -0.9378 0.1226
0 -4 7 0.3105 -0.0110 -3.9715 6.9979 0.4097 -0.8592 0.3600
-1 -5 6 0.3068 -1.0130 -4.9721 5.9958 0.3226 -0.6954 0.5987
-3 -1 -5 0.3929 -3.0006 -1.0112 -5.0061 -0.3271 0.7931 0.5342
0 4 -7 0.2899 0.0110 3.9715 -6.9979 -0.4097 0.8592 -0.3600
2 -7 1 0.3151 1.9831 -6.9923 1.0067 -0.4556 -0.8329 0.3547
4 -5 0 0.3032 3.9877 -5.0013 0.0123 -0.5593 -0.9047 -0.1188
-3 6 0 0.2851 -2.9855 5.9985 -0.0097 0.5537 0.8262 -0.1186
4 -2 -6 0.2260 3.9962 -2.0253 -5.9859 -0.9360 -0.1964 -0.3878
-2 5 6 0.2471 -1.9895 5.0186 5.9908 0.9846 0.1049 -0.1794
3 -5 -6 0.2922 2.9893 -5.0203 -5.9880 -1.0498 -0.2490 0.0343

_nottingham_internal_coll_instrument 'SN, XDA 017/09'
_olex2_exptl_crystal_mounting_method 'in fomblin film on a micromount'
_olex2_submission_special_instructions 'No special instructions were received'
