# Electronic Supplementary Material (ESI) for RSC Advances.
# 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 1019130'
_audit_update_record             
;
2014-08-12 deposited with the CCDC.
2015-01-06 downloaded from the CCDC.
;
_audit_creation_date             
;
'Wed May 28 10:48:44 2014'
;
_audit_creation_method           
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_cell_length_a                   24.872(2)
_cell_length_b                   7.6766(7)
_cell_length_c                   12.8025(9)
_cell_angle_alpha                90.0
_cell_angle_beta                 95.171(8)
_cell_angle_gamma                90.0
_cell_volume                     2434.4(4)
_cell_measurement_temperature    294.19(10)
_cell_measurement_reflns_used    1019
_cell_measurement_theta_min      3.4350
_cell_measurement_theta_max      20.2870
_cell_oxdiff_length_a            24.871(4)
_cell_oxdiff_length_b            7.6781(10)
_cell_oxdiff_length_c            12.7991(19)
_cell_oxdiff_angle_alpha         89.939(11)
_cell_oxdiff_angle_beta          95.122(12)
_cell_oxdiff_angle_gamma         90.007(12)
_cell_oxdiff_volume              2434.4(6)
_cell_oxdiff_measurement_reflns_used 1019
_exptl_absorpt_correction_T_min  0.47011
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature      294.19(10)
_diffrn_radiation_wavelength     0.7107
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Eos'
_diffrn_detector_area_resol_mean 16.0733
_diffrn_reflns_number            11402
_diffrn_reflns_av_R_equivalents  0.0913
_diffrn_reflns_av_sigmaI/netI    0.1817
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         3.0577
_diffrn_reflns_theta_max         28.7120
_diffrn_measured_fraction_theta_max 0.8922
_diffrn_reflns_theta_full        26.3154
_diffrn_measured_fraction_theta_full 0.9980
_diffrn_orient_matrix_UB_11      -0.0238640000
_diffrn_orient_matrix_UB_12      -0.0214025000
_diffrn_orient_matrix_UB_13      0.0236765000
_diffrn_orient_matrix_UB_21      0.0062094000
_diffrn_orient_matrix_UB_22      0.0644765000
_diffrn_orient_matrix_UB_23      0.0388605000
_diffrn_orient_matrix_UB_31      -0.0145534000
_diffrn_orient_matrix_UB_32      0.0626003000
_diffrn_orient_matrix_UB_33      -0.0320171000
_diffrn_measurement_details      
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -18.00    9.00   1.5000   18.0000
omega____ theta____ kappa____ phi______ frames
    -      -19.0575  -99.0000   60.0000 18

#__ type_ start__ end____ width___ exp.time_
  2 omega   -9.00   55.50   1.5000   18.0000
omega____ theta____ kappa____ phi______ frames
    -       23.1200   77.0000   30.0000 43

#__ type_ start__ end____ width___ exp.time_
  3 omega  -52.00   74.00   1.5000   18.0000
omega____ theta____ kappa____ phi______ frames
    -       23.1200  -19.0000    0.0000 84

#__ type_ start__ end____ width___ exp.time_
  4 omega   19.00   64.00   1.5000   18.0000
omega____ theta____ kappa____ phi______ frames
    -       23.1200   77.0000  -90.0000 30

;
_diffrn_measurement_method       'ω scans'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_theta     26.32
_reflns_odcompleteness_iscentric 1
