data_xcalibur
_audit_creation_date           2017-11-01
_audit_creation_method         'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection     'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_cell_refinement     'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction      'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_cell_length_a                  12.2896(3) 
_cell_length_b                  30.1256(4) 
_cell_length_c                  11.5154(2) 
_cell_angle_alpha               90.0 
_cell_angle_beta                104.698(2) 
_cell_angle_gamma               90.0 
_cell_volume                    4123.86(14) 
_cell_formula_units_Z                      4.00
_cell_measurement_temperature   172.95(10) 
_cell_measurement_reflns_used   3503
_cell_measurement_theta_min     3.9830
_cell_measurement_theta_max     72.6400
_cell_oxdiff_length_a                  12.2808(5) 
_cell_oxdiff_length_b                  30.1418(17) 
_cell_oxdiff_length_c                  11.5148(7) 
_cell_oxdiff_angle_alpha               90.013(5) 
_cell_oxdiff_angle_beta                104.647(4) 
_cell_oxdiff_angle_gamma               89.974(4) 
_cell_oxdiff_volume                    4123.9(4) 
_cell_oxdiff_measurement_reflns_used   3503
_exptl_crystal_size_max                             0.150
_exptl_crystal_size_mid                             0.080
_exptl_crystal_size_min                             0.069
_exptl_crystal_density_diffrn                       1.437
_exptl_crystal_F_000                             2080.000
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
  -8    3    1 0.0366
   8    6   -2 0.0341
   7  -10    0 0.0258
   3  -17    1 0.0420
   0    0   -1 0.0208
   2    1    6 0.0449
   6    4    2 0.0381
   2    7    6 0.0481
  -7   -2    6 0.0479
  -8   -6    2 0.0410
   1   18    2 0.0734
   6    8    3 0.0397
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-8.0000  3.0000  1.0000  0.2922 -0.3587 -0.9122
 8.0000  6.0000 -2.0000  0.0022  0.0048  1.0493
 7.0000 -10.0000  0.0000 -0.4928  0.6103  0.6856
 3.0000 -17.0000  1.0000 -0.6583  0.7136  0.1012
 0.0000  0.0000 -1.0000 -0.0755 -0.1158  0.0026
 2.0000  0.9999  6.0000  0.4707  0.7673  0.2382
 6.0000  4.0000  2.0000  0.2453  0.4223  0.7705
 2.0000  6.9999  6.0000  0.7173  0.6086  0.3279
-7.0000 -2.0001  6.0000  0.4525  0.4021 -0.8805
-8.0000 -6.0000  2.0000 -0.0022 -0.0048 -1.0493
 1.0000 18.0000  2.0000  0.8791 -0.1950  0.3833
 6.0000  7.9999  3.0000  0.4852  0.4323  0.8278
_exptl_absorpt_coefficient_mu                       1.500
_exptl_absorpt_correction_T_min                     0.862
_exptl_absorpt_correction_T_max                     0.929
_exptl_absorpt_correction_type            analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min           0.929
_oxdiff_exptl_absorpt_empirical_full_max           1.076
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature 172.95(10) 
_diffrn_ambient_environment N~2~
_diffrn_source 'fine-focus sealed X-ray tube'
_diffrn_source_type 'Enhance Ultra (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 'Xcalibur, Atlas, Ultra'
_diffrn_detector 'CCD plate'
_diffrn_detector_type Atlas
_diffrn_detector_area_resol_mean 10.4115
_diffrn_reflns_number 14072
_diffrn_reflns_av_R_equivalents 0.0395
_diffrn_reflns_av_sigmaI/netI 0.0769
_diffrn_reflns_limit_h_min -14
_diffrn_reflns_limit_h_max 14
_diffrn_reflns_limit_k_min -37
_diffrn_reflns_limit_k_max 36
_diffrn_reflns_limit_l_min -14
_diffrn_reflns_limit_l_max 14
_diffrn_reflns_theta_min 3.7183
_diffrn_reflns_theta_max 73.8470
_diffrn_measured_fraction_theta_max 0.9420
_diffrn_reflns_theta_full 66.4915
_diffrn_measured_fraction_theta_full 0.9833
_diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0116819000
_diffrn_orient_matrix_UB_12       0.0410999000
_diffrn_orient_matrix_UB_13       0.0754922000
_diffrn_orient_matrix_UB_21       0.0493980000
_diffrn_orient_matrix_UB_22      -0.0264483000
_diffrn_orient_matrix_UB_23       0.1158308000
_diffrn_orient_matrix_UB_31       0.1193092000
_diffrn_orient_matrix_UB_32       0.0149518000
_diffrn_orient_matrix_UB_33      -0.0025650000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -67.00  32.00   1.00   10.07    --  -41.98  38.00 -30.00   99
  2  ω    -97.00  -9.00   1.00   10.07    --  -41.98 125.00   0.00   88
  3  ω     78.00 103.00   1.00   81.30    --  106.38  30.00  30.00   25
  4  ω    120.00 168.00   1.00   81.30    --  106.38  30.00  30.00   48
  5  ω     63.00 171.00   1.00   81.30    --  106.38  15.00-180.00  108
  6  ω     33.00 121.00   1.00   81.30    --  106.38-125.00  90.00   88
  7  ω     24.00 109.00   1.00   81.30    --  106.38 -95.00-120.00   85
;
_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/c 1'
_symmetry_cell_setting monoclinic
_space_group_IT_number 14
_space_group_crystal_system monoclinic
_space_group_name_H-M_alt 'P 1 21/c 1'
_reflns_odcompleteness_completeness		98.33
_reflns_odcompleteness_theta		66.49
_reflns_odcompleteness_iscentric		1
_chemical_oxdiff_formula 'C40 H47 B Cu F10 N6 O'
_chemical_oxdiff_usercomment EMR6-873-C2
