# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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 942577'
_audit_update_record             
;
2013-06-03 deposited with the CCDC.
2015-04-14 downloaded from the CCDC.
;
_audit_creation_date             
;
'Tue Apr 24 15:10:35 2012'
;
_audit_creation_method           
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_cell_length_a                   23.8321(15)
_cell_length_b                   7.4044(5)
_cell_length_c                   14.6944(11)
_cell_angle_alpha                90.0
_cell_angle_beta                 116.033(8)
_cell_angle_gamma                90.0
_cell_volume                     2329.9(3)
_cell_measurement_reflns_used    1759
_cell_measurement_theta_min      3.0867
_cell_measurement_theta_max      29.2119
_cell_oxdiff_length_a            23.8280(17)
_cell_oxdiff_length_b            7.4046(6)
_cell_oxdiff_length_c            14.6967(11)
_cell_oxdiff_angle_alpha         89.956(6)
_cell_oxdiff_angle_beta          116.030(7)
_cell_oxdiff_angle_gamma         90.006(6)
_cell_oxdiff_volume              2330.0(3)
_cell_oxdiff_measurement_reflns_used 1761
_exptl_absorpt_correction_T_min  0.96004
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_detector_area_resol_mean 10.2375
_diffrn_reflns_number            5230
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_sigmaI/netI    0.1426
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.0867
_diffrn_reflns_theta_max         29.2119
_diffrn_orient_matrix_UB_11      0.0106316000
_diffrn_orient_matrix_UB_12      -0.0905106000
_diffrn_orient_matrix_UB_13      0.0044019000
_diffrn_orient_matrix_UB_21      0.0152712000
_diffrn_orient_matrix_UB_22      0.0207682000
_diffrn_orient_matrix_UB_23      -0.0306721000
_diffrn_orient_matrix_UB_31      0.0274084000
_diffrn_orient_matrix_UB_32      0.0235063000
_diffrn_orient_matrix_UB_33      0.0438715000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -41.00   61.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.2845   77.0000    0.0000 102

#__ type_ start__ end____ width___ exp.time_
  2 omega  -42.00   27.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.2845   77.0000  -60.0000 69

;
_diffrn_measurement_method       'ω scans'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_reflns_odcompleteness_completeness 98.80
_reflns_odcompleteness_theta     26.32
_reflns_odcompleteness_iscentric 1
