# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_xcalibur
_database_code_depnum_ccdc_archive 'CCDC 1837385'
_audit_update_record             
;
2018-04-15 deposited with the CCDC.
2018-07-18 downloaded from the CCDC.
;
_audit_creation_date             
;
'Sat May 06 23:12:49 2017'
;
_audit_creation_method           
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_cell_length_a                   10.8085(8)
_cell_length_b                   7.5413(6)
_cell_length_c                   18.7102(17)
_cell_angle_alpha                90.0
_cell_angle_beta                 104.680(8)
_cell_angle_gamma                90.0
_cell_volume                     1475.3(2)
_cell_measurement_temperature    294.94(10)
_cell_measurement_reflns_used    3648
_cell_measurement_theta_min      4.1850
_cell_measurement_theta_max      72.2540
_cell_oxdiff_length_a            10.8093(8)
_cell_oxdiff_length_b            7.5411(5)
_cell_oxdiff_length_c            18.7066(12)
_cell_oxdiff_angle_alpha         89.966(5)
_cell_oxdiff_angle_beta          104.646(6)
_cell_oxdiff_angle_gamma         89.991(6)
_cell_oxdiff_volume              1475.29(18)
_cell_oxdiff_measurement_reflns_used 3648
_exptl_absorpt_correction_T_min  0.15138
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      294.94(10)
_diffrn_ambient_environment      air
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at zero, EosS2'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            EosS2
_diffrn_detector_area_resol_mean 15.9595
_diffrn_reflns_number            8380
_diffrn_reflns_av_R_equivalents  0.0594
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         4.2284
_diffrn_reflns_theta_max         72.7208
_diffrn_measured_fraction_theta_max 0.9733
_diffrn_reflns_theta_full        66.9682
_diffrn_measured_fraction_theta_full 0.9968
_diffrn_orient_matrix_UB_11      -0.1098060000
_diffrn_orient_matrix_UB_12      -0.0046940000
_diffrn_orient_matrix_UB_13      0.0388217000
_diffrn_orient_matrix_UB_21      -0.0948606000
_diffrn_orient_matrix_UB_22      -0.0475973000
_diffrn_orient_matrix_UB_23      -0.0738559000
_diffrn_orient_matrix_UB_31      0.0253778000
_diffrn_orient_matrix_UB_32      -0.1986124000
_diffrn_orient_matrix_UB_33      0.0168397000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -31.00   53.00   1.0000    1.1750
omega____ theta____ kappa____ phi______ frames
    -       36.2921  -57.0000 -120.0000 84

#__ type_ start__ end____ width___ exp.time_
  2 omega  -31.00   63.00   1.0000    1.1750
omega____ theta____ kappa____ phi______ frames
    -       36.2921  -77.0000    0.0000 94

#__ type_ start__ end____ width___ exp.time_
  3 omega  -31.00   63.00   1.0000    1.1750
omega____ theta____ kappa____ phi______ frames
    -       36.2921  -77.0000  -30.0000 94

#__ type_ start__ end____ width___ exp.time_
  4 omega  -31.00   63.00   1.0000    1.1750
omega____ theta____ kappa____ phi______ frames
    -       36.2921  -77.0000   90.0000 94

#__ type_ start__ end____ width___ exp.time_
  5 omega   20.00  104.00   1.0000    1.1750
omega____ theta____ kappa____ phi______ frames
    -       36.2921   57.0000 -150.0000 84

#__ type_ start__ end____ width___ exp.time_
  6 omega   91.00  176.00   1.0000    4.7100
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000    0.0000 85

#__ type_ start__ end____ width___ exp.time_
  7 omega   91.00  176.00   1.0000    4.7100
omega____ theta____ kappa____ phi______ frames
    -      108.0000   45.0000  -60.0000 85

#__ type_ start__ end____ width___ exp.time_
  8 omega   38.00   91.00   1.0000    4.7100
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000 -180.0000 53

#__ type_ start__ end____ width___ exp.time_
  9 omega   40.00   98.00   1.0000    4.7100
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -45.0000   60.0000 58

#__ type_ start__ end____ width___ exp.time_
 10 omega   39.00  109.00   1.0000    4.7100
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -94.0000   90.0000 70

#__ type_ start__ end____ width___ exp.time_
 11 omega   38.00   91.00   1.0000    4.7100
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -30.0000  120.0000 53

#__ type_ start__ end____ width___ exp.time_
 12 omega   40.00  135.00   1.0000    4.7100
omega____ theta____ kappa____ phi______ frames
    -      108.0000  -77.0000  150.0000 95

#__ type_ start__ end____ width___ exp.time_
 13 omega   20.00  104.00   1.0000    1.1750
omega____ theta____ kappa____ phi______ frames
    -       36.2921   57.0000  -60.0000 84

#__ type_ start__ end____ width___ exp.time_
 14 omega   20.00  104.00   1.0000    1.1750
omega____ theta____ kappa____ phi______ frames
    -       36.2921   57.0000  120.0000 84

#__ type_ start__ end____ width___ exp.time_
 15 omega  -31.00   53.00   1.0000    1.1750
omega____ theta____ kappa____ phi______ frames
    -       36.2921  -57.0000  150.0000 84

#__ type_ start__ end____ width___ exp.time_
 16 omega   10.00  104.00   1.0000    1.1750
omega____ theta____ kappa____ phi______ frames
    -       36.2921   77.0000 -120.0000 94

#__ type_ start__ end____ width___ exp.time_
 17 omega   20.00  104.00   1.0000    1.1750
omega____ theta____ kappa____ phi______ frames
    -       36.2921   57.0000   30.0000 84

;
_diffrn_measurement_method       'ω scans'
_symmetry_space_group_name_H-M_alt 'P 1 21/c 1'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_reflns_odcompleteness_completeness 99.68
_reflns_odcompleteness_theta     66.97
_reflns_odcompleteness_iscentric 1
