# Electronic Supplementary Material (ESI) for Chemical Science.
# 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__r140303b
_database_code_depnum_ccdc_archive 'CCDC 1408591'
_audit_update_record             
;
2015-06-24 deposited with the CCDC.
2015-06-25 downloaded from the CCDC.
;

#=========================================

_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_structure_solution    
;
????
;



#-----------------------------------------------------------

_cell_length_a                   7.6086(45)
_cell_length_b                   7.9394(49)
_cell_length_c                   11.6107(59)
_cell_angle_alpha                67.7371(237)
_cell_angle_beta                 71.6358(302)
_cell_angle_gamma                81.5748(345)
_cell_volume                     615.7412(0)
_cell_formula_units_Z            1
_cell_measurement_temperature    113.1500
_cell_measurement_reflns_used    1674
_cell_measurement_theta_min      2.7736
_cell_measurement_theta_max      27.9344
_symmetry_space_group_name_H-M   P1

#-----------------------------------------------------------

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.2000
_exptl_crystal_size_mid          0.2000
_exptl_crystal_size_min          0.2000
_chemical_formula_weight         ?
_chemical_formula_analytical     ?
_chemical_formula_sum            'C20 H20 N4 O4 '
_exptl_absorpt_coefficient_mu    0.0000
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6391
_exptl_special_details           
;
 ?
;

#-----------------------------------------------------------

_diffrn_special_details          
;
 ?
;
_diffrn_ambient_temperature      113.1500
_diffrn_source_power             0.8000
_diffrn_source_voltage           50.0000
_diffrn_source_current           16.0000
_diffrn_radiation_wavelength     0.710747
_diffrn_radiation_type           Molybdenum
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_monochromator  Confocal
_diffrn_radiation_detector       CCD
_diffrn_measurement_device       
;
Saturn70 (4x4 bin mode)
;
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measurement_method       dtprofit.ref
_diffrn_reflns_number            2903
_diffrn_number_total             2903
_diffrn_reflns_av_R_equivalents  0.0460
_diffrn_reflns_av_sigmaI/detI    0.1220
_diffrn_reflns_theta_full        27.9344
_diffrn_measured_fraction_theta_max 27.9344
_diffrn_measured_fraction_theta_full 98.2000
_diffrn_reflns_theta_min         2.7736
_diffrn_reflns_theta_max         27.9344
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_measurement_details      
;
scan:
	Number of images: 90
	           Slice: -110.0000 - 70.0000
	     Image width: 2.0000
	        Exp time: 6.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 0.0000
	             XTD: 45.0560
	          2theta: -19.8791
scan:
	Number of images: 70
	           Slice: -110.0000 - 30.0000
	     Image width: 2.0000
	        Exp time: 6.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 90.0000
	             XTD: 45.0560
	          2theta: -19.8791
scan:
	Number of images: 60
	           Slice: -110.0000 - 10.0000
	     Image width: 2.0000
	        Exp time: 6.0000
	   Rotation axis: Omega
	           Omega: 0.0000
	             Chi: 45.0000
	             Phi: 180.0000
	             XTD: 45.0560
	          2theta: -19.8791

;
_diffrn_measurement_device_details 
;
AFC10: Fixed Chi 2 circle
;
_diffrn_orient_matrix_UB_11      0.1354
_diffrn_orient_matrix_UB_12      -0.0033
_diffrn_orient_matrix_UB_13      -0.0291
_diffrn_orient_matrix_UB_21      0.0077
_diffrn_orient_matrix_UB_22      -0.1170
_diffrn_orient_matrix_UB_23      0.0693
_diffrn_orient_matrix_UB_31      -0.0466
_diffrn_orient_matrix_UB_32      -0.0129
_diffrn_orient_matrix_UB_33      -0.0842
_diffrn_orient_matrix_type       d*Trek

