# Electronic Supplementary Material (ESI) for Chemical Communications.
# 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_xcalibur
_database_code_depnum_ccdc_archive 'CCDC 1525197'
_audit_update_record             
;
2016-12-31 deposited with the CCDC.
2017-05-18 downloaded from the CCDC.
;
_audit_creation_date             
;
'Fri Oct 09 17:15:08 2015'
;
_audit_creation_method           
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
;
_cell_length_a                   19.5551(4)
_cell_length_b                   7.59507(14)
_cell_length_c                   20.2815(4)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_volume                     3012.27(10)
_cell_measurement_temperature    100.00(10)
_cell_measurement_reflns_used    3704
_cell_measurement_theta_min      4.9090
_cell_measurement_theta_max      70.9420
_cell_oxdiff_length_a            19.5650(7)
_cell_oxdiff_length_b            7.5923(3)
_cell_oxdiff_length_c            20.2788(12)
_cell_oxdiff_angle_alpha         90.011(4)
_cell_oxdiff_angle_beta          90.046(4)
_cell_oxdiff_angle_gamma         89.999(3)
_cell_oxdiff_volume              3012.3(2)
_cell_oxdiff_measurement_reflns_used 3703
_exptl_crystal_description       plate
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_size_max          0.4200
_exptl_crystal_size_mid          0.2500
_exptl_crystal_size_min          0.0200
_exptl_absorpt_coefficient_mu    0.000
_exptl_absorpt_correction_T_min  0.48944
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34k (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,16:31:05)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      100.00(10)
_diffrn_ambient_environment      N~2~
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            Eos
_diffrn_detector_area_resol_mean 16.0793
_diffrn_reflns_number            6458
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_sigmaI/netI    0.0279
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         3.1393
_diffrn_reflns_theta_max         70.8417
_diffrn_measured_fraction_theta_max 0.9763
_diffrn_reflns_theta_full        66.9682
_diffrn_measured_fraction_theta_full 0.9968
_diffrn_orient_matrix_UB_11      -0.0053237000
_diffrn_orient_matrix_UB_12      -0.1968096000
_diffrn_orient_matrix_UB_13      -0.0177793000
_diffrn_orient_matrix_UB_21      -0.0007447000
_diffrn_orient_matrix_UB_22      0.0476728000
_diffrn_orient_matrix_UB_23      -0.0738365000
_diffrn_orient_matrix_UB_31      0.0785574000
_diffrn_orient_matrix_UB_32      -0.0128875000
_diffrn_orient_matrix_UB_33      -0.0018444000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -35.00   21.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000  -57.0000   90.0000 56

#__ type_ start__ end____ width___ exp.time_
  2 omega   52.00   93.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000 -126.0000  128.0000 41

#__ type_ start__ end____ width___ exp.time_
  3 omega   41.00   99.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -50.0000   90.0000 58

#__ type_ start__ end____ width___ exp.time_
  4 omega   36.00   87.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  -30.0000 51

#__ type_ start__ end____ width___ exp.time_
  5 omega   78.00  123.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   37.0000  -60.0000 45

#__ type_ start__ end____ width___ exp.time_
  6 omega  101.00  135.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  111.0000 -150.0000 34

#__ type_ start__ end____ width___ exp.time_
  7 omega   39.00   65.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  -90.0000 26

#__ type_ start__ end____ width___ exp.time_
  8 omega   35.00   68.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -25.0000  -60.0000 33

#__ type_ start__ end____ width___ exp.time_
  9 omega   28.00   74.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   37.0000  -60.0000 46

#__ type_ start__ end____ width___ exp.time_
 10 omega   34.00   68.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -        0.0000   57.0000 -120.0000 34

#__ type_ start__ end____ width___ exp.time_
 11 omega  -12.00   46.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000  -77.0000  -30.0000 58

#__ type_ start__ end____ width___ exp.time_
 12 omega   36.00  114.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      108.0000 -111.0000  -60.0000 78

;
_diffrn_measurement_method       'ω scans'
_symmetry_space_group_name_H-M_alt 'P b c a'
_symmetry_space_group_name_H-M   'P b c a'
_symmetry_cell_setting           orthorhombic
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_theta     66.97
_reflns_odcompleteness_iscentric 1
_chemical_oxdiff_formula         'C1 H1 N1 O1'
