data_xcalibur _audit_creation_date ; 'Mon Sep 18 14:46:34 2017' ; _audit_creation_method ; CrysAlisPro, Agilent Technologies, Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET) (compiled Aug 2 2013,16:46:58) ; _computing_data_collection ; CrysAlisPro, Agilent Technologies, Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET) (compiled Aug 2 2013,16:46:58) ; _computing_cell_refinement ; CrysAlisPro, Agilent Technologies, Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET) (compiled Aug 2 2013,16:46:58) ; _computing_data_reduction ; CrysAlisPro, Agilent Technologies, Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET) (compiled Aug 2 2013,16:46:58) ; _cell_length_a 12.4749(10) _cell_length_b 15.2567(15) _cell_length_c 30.993(3) _cell_angle_alpha 90.0 _cell_angle_beta 91.788(7) _cell_angle_gamma 90.0 _cell_volume 5895.9(9) _cell_measurement_temperature 294.71(10) _cell_measurement_reflns_used 3500 _cell_measurement_theta_min 3.3220 _cell_measurement_theta_max 21.7250 _cell_oxdiff_length_a 12.4778(10) _cell_oxdiff_length_b 15.2555(10) _cell_oxdiff_length_c 30.988(2) _cell_oxdiff_angle_alpha 90.023(5) _cell_oxdiff_angle_beta 91.781(6) _cell_oxdiff_angle_gamma 89.974(6) _cell_oxdiff_volume 5895.9(7) _cell_oxdiff_measurement_reflns_used 3500 _exptl_crystal_description '' _exptl_crystal_colour '' _exptl_absorpt_correction_T_min 0.56219 _exptl_absorpt_correction_T_max 1.00000 _exptl_absorpt_correction_type 'multi-scan' _exptl_absorpt_process_details ; CrysAlisPro, Agilent Technologies, Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET) (compiled Aug 2 2013,16:46:58) Empirical absorption correction using spherical harmonics, implemented in SCALE3 ABSPACK scaling algorithm. ; _diffrn_ambient_temperature 294.71(10) _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 10.4471 _diffrn_reflns_number 49177 _diffrn_reflns_av_R_equivalents 0.1675 _diffrn_reflns_av_sigmaI/netI 0.2891 _diffrn_reflns_limit_h_min -18 _diffrn_reflns_limit_h_max 18 _diffrn_reflns_limit_k_min -18 _diffrn_reflns_limit_k_max 21 _diffrn_reflns_limit_l_min -43 _diffrn_reflns_limit_l_max 43 _diffrn_reflns_theta_min 2.8533 _diffrn_reflns_theta_max 31.0788 _diffrn_measured_fraction_theta_max 0.8763 _diffrn_reflns_theta_full 28.2205 _diffrn_measured_fraction_theta_full 0.9982 _diffrn_orient_matrix_UB_11 -0.0020182000 _diffrn_orient_matrix_UB_12 -0.0444595000 _diffrn_orient_matrix_UB_13 0.0066134000 _diffrn_orient_matrix_UB_21 0.0074427000 _diffrn_orient_matrix_UB_22 -0.0136044000 _diffrn_orient_matrix_UB_23 -0.0215917000 _diffrn_orient_matrix_UB_31 0.0563471000 _diffrn_orient_matrix_UB_32 0.0001841000 _diffrn_orient_matrix_UB_33 0.0038070000 _diffrn_measurement_details ; #__ type_ start__ end____ width___ exp.time_ 1 omega -25.00 12.00 1.0000 30.0000 omega____ theta____ kappa____ phi______ frames - 15.2428 -99.0000 -150.0000 37 #__ type_ start__ end____ width___ exp.time_ 2 omega 25.00 77.00 1.0000 30.0000 omega____ theta____ kappa____ phi______ frames - 15.2428 57.0000 -180.0000 52 #__ type_ start__ end____ width___ exp.time_ 3 omega -59.00 13.00 1.0000 30.0000 omega____ theta____ kappa____ phi______ frames - 15.2428 -37.0000 -120.0000 72 #__ type_ start__ end____ width___ exp.time_ 4 omega 44.00 105.00 1.0000 30.0000 omega____ theta____ kappa____ phi______ frames - 15.2428 178.0000 0.0000 61 #__ type_ start__ end____ width___ exp.time_ 5 omega -21.00 17.00 1.0000 30.0000 omega____ theta____ kappa____ phi______ frames - -16.1803 -99.0000 -120.0000 38 #__ type_ start__ end____ width___ exp.time_ 6 omega -106.00 -61.00 1.0000 30.0000 omega____ theta____ kappa____ phi______ frames - -16.1803 -178.0000 -30.0000 45 ; _diffrn_measurement_method '\w 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 _reflns_odcompleteness_completeness 99.82 _reflns_odcompleteness_theta 28.22 _reflns_odcompleteness_iscentric 1 _chemical_oxdiff_formula 'C H O N Fe'