data_xcalibur
_audit_creation_date           2023-04-21
_audit_creation_method         'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection     'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement     'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction      'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_cell_length_a                  13.7499(7) 
_cell_length_b                  16.0992(6) 
_cell_length_c                  18.3318(11) 
_cell_angle_alpha               95.199(4) 
_cell_angle_beta                104.557(5) 
_cell_angle_gamma               90.954(4) 
_cell_volume                    3908.3(3) 
_cell_formula_units_Z                      2.00
_cell_measurement_temperature   173.00(14) 
_cell_measurement_reflns_used   5382
_cell_measurement_theta_min     2.9320
_cell_measurement_theta_max     27.6290
_cell_oxdiff_length_a                  13.7499(7) 
_cell_oxdiff_length_b                  16.0992(6) 
_cell_oxdiff_length_c                  18.3318(11) 
_cell_oxdiff_angle_alpha               95.199(4) 
_cell_oxdiff_angle_beta                104.557(5) 
_cell_oxdiff_angle_gamma               90.954(4) 
_cell_oxdiff_volume                    3908.3(3) 
_cell_oxdiff_measurement_reflns_used   5382
_exptl_crystal_size_max                             0.247
_exptl_crystal_size_mid                             0.139
_exptl_crystal_size_min                             0.033
_exptl_crystal_density_diffrn                       1.663
_exptl_crystal_F_000                             2146.000
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
 -17    1   -5 0.0230
   3   17   13 0.0552
   4   -6  -24 0.0510
  16   -7  -17 0.0361
 -14   16    8 0.0565
   5   19  -16 0.1248
   0  -22    7 0.1189
 -10    3   24 0.0843
  -8  -12   23 0.1016
   1    0    0 0.0102
 -18    0   -2 0.0164
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
-17.3071  0.7417 -5.4491  0.1818 -0.9801  0.0802
 2.5558 17.1224 13.2311  0.6592  0.5635  0.4980
 4.3864 -6.3767 -24.0371 -0.9203 -0.3812  0.0875
15.7111 -6.8425 -17.2575 -0.9426  0.3337 -0.0088
-13.7355 15.5803  8.0929  0.7893 -0.3768  0.4849
 4.7674 18.5615 -16.3992 -0.2448  0.0072  0.9695
 0.3113 -22.2679  7.1190 -0.1980  0.0044 -0.9802
-10.0334  3.1366 24.0998  0.9714  0.0763 -0.2248
-7.6713 -11.5658 22.7442  0.6179  0.0481 -0.7848
 0.9988  0.0018  0.0048 -0.0190  0.0498  0.0014
-18.2857 -0.2837 -2.0383  0.2841 -0.9588 -0.0091
_exptl_absorpt_coefficient_mu                       4.196
_exptl_absorpt_correction_T_min                     0.563
_exptl_absorpt_correction_T_max                     0.880
_exptl_absorpt_correction_type            analytical
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.46 (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           0.799
_oxdiff_exptl_absorpt_empirical_full_max           1.128
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_temperature 173.00(14) 
_diffrn_ambient_environment N~2~
_diffrn_source 'fine-focus sealed X-ray tube'
_diffrn_source_type 'Enhance (Mo) X-ray Source'
_diffrn_radiation_probe x-ray
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_radiation_monochromator graphite
_diffrn_measurement_device 'four-circle diffractometer'
_diffrn_measurement_device_type 'Xcalibur, Eos'
_diffrn_detector 'CCD plate'
_diffrn_detector_type Eos
_diffrn_detector_area_resol_mean 16.0382
_diffrn_reflns_number 22878
_diffrn_reflns_av_R_equivalents 0.0518
_diffrn_reflns_av_sigmaI/netI 0.1013
_diffrn_reflns_limit_h_min -15
_diffrn_reflns_limit_h_max 17
_diffrn_reflns_limit_k_min -21
_diffrn_reflns_limit_k_max 21
_diffrn_reflns_limit_l_min -21
_diffrn_reflns_limit_l_max 21
_diffrn_reflns_theta_min 2.3068
_diffrn_reflns_theta_max 28.3637
_diffrn_measured_fraction_theta_max 0.7888
_diffrn_reflns_theta_full 24.9737
_diffrn_measured_fraction_theta_full 0.9906
_diffrn_orient_matrix_type 'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0191576000
_diffrn_orient_matrix_UB_12       0.0182043000
_diffrn_orient_matrix_UB_13       0.0299627000
_diffrn_orient_matrix_UB_21       0.0497619000
_diffrn_orient_matrix_UB_22       0.0078096000
_diffrn_orient_matrix_UB_23       0.0228686000
_diffrn_orient_matrix_UB_31       0.0014327000
_diffrn_orient_matrix_UB_32       0.0395988000
_diffrn_orient_matrix_UB_33      -0.0138851000
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω    -40.00  53.00   1.00  105.54    --  -13.18  77.00 -30.00   93
  2  ω    -80.00  13.00   1.00  105.54    --  -13.18 -77.00-150.00   93
  3  ω     -2.00  82.00   1.00  105.54    --   14.27  57.00 120.00   84
;
_diffrn_measurement_method 'ω scans'
_symmetry_space_group_name_H-M_alt 'P -1'
_symmetry_space_group_name_H-M 'P -1'
_symmetry_cell_setting triclinic
_space_group_IT_number 2
_space_group_crystal_system triclinic
_space_group_name_H-M_alt 'P -1'
_reflns_odcompleteness_completeness		99.06
_reflns_odcompleteness_theta		24.97
_reflns_odcompleteness_iscentric		1
_chemical_oxdiff_formula 'C84 H74 N9 O17 U2'
_chemical_oxdiff_usercomment TMLBUO2L3
