data_xcalibur
_audit_creation_date
;
'Sat Jan 01 04:44:57 2011'
;
_audit_creation_method
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_cell_length_a                  8.4651(3) 
_cell_length_b                  41.6356(17) 
_cell_length_c                  15.1773(6) 
_cell_angle_alpha               90.0 
_cell_angle_beta                95.406(3) 
_cell_angle_gamma               90.0 
_cell_volume                    5325.5(2) 
_cell_measurement_temperature   100.0
_cell_measurement_reflns_used   10550
_cell_measurement_theta_min     2.8625
_cell_measurement_theta_max     29.5241
_cell_oxdiff_length_a                  8.4701(2) 
_cell_oxdiff_length_b                  41.6035(13) 
_cell_oxdiff_length_c                  15.1811(4) 
_cell_oxdiff_angle_alpha               90.012(2) 
_cell_oxdiff_angle_beta                95.444(2) 
_cell_oxdiff_angle_gamma               90.016(2) 
_cell_oxdiff_volume                    5325.5(2) 
_cell_oxdiff_measurement_reflns_used   10550
_exptl_absorpt_correction_T_min                   0.97935
_exptl_absorpt_correction_T_max                   1.00000
_exptl_absorpt_correction_type            'multi-scan'
_exptl_absorpt_process_details
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_diffrn_ambient_temperature 100.0
_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, Atlas, Gemini'
_diffrn_detector_area_resol_mean 10.4875
_diffrn_reflns_number 47764
_diffrn_reflns_av_R_equivalents 0.0530
_diffrn_reflns_av_sigmaI/netI 0.1451
_diffrn_reflns_limit_h_min -11
_diffrn_reflns_limit_h_max 11
_diffrn_reflns_limit_k_min -52
_diffrn_reflns_limit_k_max 57
_diffrn_reflns_limit_l_min -20
_diffrn_reflns_limit_l_max 18
_diffrn_reflns_theta_min 2.8625
_diffrn_reflns_theta_max 29.5241
_diffrn_orient_matrix_UB_11      -0.0741440000
_diffrn_orient_matrix_UB_12      -0.0036967000
_diffrn_orient_matrix_UB_13      -0.0235419000
_diffrn_orient_matrix_UB_21       0.0238148000
_diffrn_orient_matrix_UB_22      -0.0162565000
_diffrn_orient_matrix_UB_23      -0.0035356000
_diffrn_orient_matrix_UB_31      -0.0318104000
_diffrn_orient_matrix_UB_32      -0.0035679000
_diffrn_orient_matrix_UB_33       0.0404488000
_diffrn_measurement_details
;
#__ type_ start__ end____ width___ exp.time_
  1 omega  -38.00    2.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.8187   38.0000   60.0000 80

#__ type_ start__ end____ width___ exp.time_
  2 omega  -29.00   -3.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.8187  -77.0000 -150.0000 52

#__ type_ start__ end____ width___ exp.time_
  3 omega  -62.00  -36.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.8187  127.0000 -125.0000 52

#__ type_ start__ end____ width___ exp.time_
  4 omega   29.00   55.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.8187   77.0000  150.0000 52

#__ type_ start__ end____ width___ exp.time_
  5 omega  -37.00   20.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -11.8187  -77.0000  120.0000 114

#__ type_ start__ end____ width___ exp.time_
  6 omega  -43.00   46.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       12.2874  -77.0000   90.0000 178

#__ type_ start__ end____ width___ exp.time_
  7 omega  -64.00   17.00   0.5000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       12.2874  -38.0000 -120.0000 162

;
_diffrn_measurement_method '\w scans'
_symmetry_space_group_name_H-M 'P 21/n '
_symmetry_cell_setting monoclinic
_reflns_odcompleteness_completeness		99.41
_reflns_odcompleteness_theta		26.32
_reflns_odcompleteness_iscentric		1
_symmetry_space_group_name_Hall '-P 2ybc'
_exptl_crystal_description       'prism'
_exptl_crystal_colour            'colourless'
_exptl_crystal_size_min          0.28
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_max          0.12
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    '?'
_computing_structure_solution     'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement   'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics     'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material   'WinGX publication routines (Farrugia, 1999)' 

