# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_a1
_database_code_depnum_ccdc_archive 'CCDC 1942890'
loop_
_audit_author_name
_audit_author_address
'Mingjun Xia'
;Technical Institute of Physics and Chemistry
China
;
_audit_update_record             
;
2019-07-24 deposited with the CCDC.	2019-09-02 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C2 Ba N2 O2'
_chemical_formula_weight         221.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   7.0743(3)
_cell_length_b                   7.0882(3)
_cell_length_c                   9.0679(4)
_cell_angle_alpha                82.146(3)
_cell_angle_beta                 75.303(4)
_cell_angle_gamma                60.689(4)
_cell_volume                     383.47(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    2777
_cell_measurement_theta_min      3.2770
_cell_measurement_theta_max      26.2960

_exptl_crystal_description       Prism
_exptl_crystal_colour            ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    3.835
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             392
_exptl_absorpt_coefficient_mu    10.199
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  Rigaku
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            4148
_diffrn_reflns_av_R_equivalents  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0284
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         3.30
_diffrn_reflns_theta_max         26.36
_reflns_number_total             1565
_reflns_number_gt                1423
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0233P)²+0.3859P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   none
_refine_ls_hydrogen_treatment    none
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0023(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         1565
_refine_ls_number_parameters     128
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_gt           0.0203
_refine_ls_wR_factor_ref         0.0506
_refine_ls_wR_factor_gt          0.0493
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_restrained_S_all      1.076
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ba1 Ba 1.37559(4) 0.81688(4) 0.38351(3) 0.01517(11) Uani 1 1 d . . .
Ba2 Ba 0.27272(4) 0.76676(4) 0.88043(3) 0.01540(11) Uani 1 1 d . . .
C1 C 0.9535(7) 0.3244(7) 0.7228(5) 0.0161(9) Uani 1 1 d . . .
C2 C 1.0985(7) 0.5604(7) 0.6553(5) 0.0122(8) Uani 1 1 d . . .
C3 C 0.7348(7) 0.6794(7) 0.6570(5) 0.0125(8) Uani 1 1 d . . .
C4 C -0.2809(7) 0.7588(7) 1.0112(5) 0.0177(9) Uani 1 1 d . . .
N1 N 1.1327(6) 0.3588(6) 0.6984(5) 0.0172(8) Uani 1 1 d . . .
N2 N 0.9043(6) 0.7249(6) 0.6315(4) 0.0153(8) Uani 1 1 d . . .
N3 N 0.7493(6) 0.4847(6) 0.7049(5) 0.0164(8) Uani 1 1 d . . .
N4 N -0.1626(6) 0.8417(6) 0.9755(5) 0.0181(8) Uani 1 1 d . . .
O1 O 0.5437(5) 0.8345(5) 0.6404(4) 0.0174(7) Uani 1 1 d . . .
O2 O 1.2662(5) 0.5966(5) 0.6354(4) 0.0162(6) Uani 1 1 d . . .
O3 O 0.9692(6) 0.1396(6) 0.7666(5) 0.0306(9) Uani 1 1 d . . .
O4 O -0.4016(6) 0.6829(7) 1.0474(5) 0.0381(10) Uani 1 1 d . . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ba1 O2 2.751(3) . ?
Ba1 O1 2.766(3) 2_776 ?
Ba1 O2 2.772(3) 2_866 ?
Ba1 N2 2.865(4) 2_776 ?
Ba1 O1 2.914(3) 1_655 ?
Ba1 N3 2.945(3) 2_766 ?
Ba1 O3 2.955(3) 2_766 ?
Ba1 N1 2.983(4) 2_866 ?
Ba1 O4 3.092(4) 1_754 ?
Ba1 C3 3.248(4) 2_776 ?
Ba1 C2 3.312(4) 2_866 ?
Ba1 C1 3.323(4) 2_766 ?
Ba2 O1 2.672(3) . ?
Ba2 O2 2.689(3) 1_455 ?
Ba2 O3 2.735(3) 1_465 ?
Ba2 N4 2.772(3) . ?
Ba2 O4 2.852(4) 1_655 ?
Ba2 O4 2.882(4) 2_567 ?
Ba2 N4 2.893(4) 2_577 ?
Ba2 N3 3.073(4) . ?
Ba2 C3 3.190(4) . ?
Ba2 O3 3.210(4) 2_667 ?
Ba2 C2 3.418(4) 1_455 ?
Ba2 Ba2 3.9682(6) 2_577 ?
C1 O3 1.275(6) . ?
C1 N1 1.364(5) . ?
C1 N3 1.366(6) . ?
C1 Ba1 3.323(4) 2_766 ?
C2 O2 1.297(5) . ?
C2 N2 1.344(6) . ?
C2 N1 1.345(6) . ?
C2 Ba1 3.312(4) 2_866 ?
C2 Ba2 3.418(4) 1_655 ?
C3 O1 1.289(5) . ?
C3 N2 1.346(5) . ?
C3 N3 1.351(6) . ?
C3 Ba1 3.248(4) 2_776 ?
C4 O4 1.177(6) . ?
C4 N4 1.202(6) . ?
N1 Ba1 2.983(4) 2_866 ?
N2 Ba1 2.865(4) 2_776 ?
N3 Ba1 2.945(3) 2_766 ?
N4 Ba2 2.893(4) 2_577 ?
O1 Ba1 2.766(3) 2_776 ?
O1 Ba1 2.914(3) 1_455 ?
O2 Ba2 2.689(3) 1_655 ?
O2 Ba1 2.772(3) 2_866 ?
O3 Ba2 2.735(3) 1_645 ?
O3 Ba1 2.955(3) 2_766 ?
O3 Ba2 3.210(4) 2_667 ?
O4 Ba2 2.852(4) 1_455 ?
O4 Ba2 2.882(4) 2_567 ?
O4 Ba1 3.092(4) 1_356 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Ba1 O1 130.87(9) . 2_776 ?
O2 Ba1 O2 74.64(10) . 2_866 ?
O1 Ba1 O2 118.39(8) 2_776 2_866 ?
O2 Ba1 N2 117.55(10) . 2_776 ?
O1 Ba1 N2 47.20(9) 2_776 2_776 ?
O2 Ba1 N2 164.84(9) 2_866 2_776 ?
O2 Ba1 O1 67.84(8) . 1_655 ?
O1 Ba1 O1 68.06(11) 2_776 1_655 ?
O2 Ba1 O1 81.41(8) 2_866 1_655 ?
N2 Ba1 O1 94.64(9) 2_776 1_655 ?
O2 Ba1 N3 69.59(10) . 2_766 ?
O1 Ba1 N3 158.03(10) 2_776 2_766 ?
O2 Ba1 N3 70.89(9) 2_866 2_766 ?
N2 Ba1 N3 120.64(10) 2_776 2_766 ?
O1 Ba1 N3 133.85(10) 1_655 2_766 ?
O2 Ba1 O3 95.05(10) . 2_766 ?
O1 Ba1 O3 117.15(9) 2_776 2_766 ?
O2 Ba1 O3 113.00(9) 2_866 2_766 ?
N2 Ba1 O3 76.34(10) 2_776 2_766 ?
O1 Ba1 O3 154.67(10) 1_655 2_766 ?
N3 Ba1 O3 44.83(10) 2_766 2_766 ?
O2 Ba1 N1 109.21(10) . 2_866 ?
O1 Ba1 N1 72.98(9) 2_776 2_866 ?
O2 Ba1 N1 45.91(9) 2_866 2_866 ?
N2 Ba1 N1 119.03(10) 2_776 2_866 ?
O1 Ba1 N1 68.68(10) 1_655 2_866 ?
N3 Ba1 N1 110.69(10) 2_766 2_866 ?
O3 Ba1 N1 136.41(11) 2_766 2_866 ?
O2 Ba1 O4 131.87(10) . 1_754 ?
O1 Ba1 O4 94.52(10) 2_776 1_754 ?
O2 Ba1 O4 68.97(10) 2_866 1_754 ?
N2 Ba1 O4 104.53(11) 2_776 1_754 ?
O1 Ba1 O4 132.99(9) 1_655 1_754 ?
N3 Ba1 O4 69.42(11) 2_766 1_754 ?
O3 Ba1 O4 72.33(11) 2_766 1_754 ?
N1 Ba1 O4 64.45(10) 2_866 1_754 ?
O2 Ba1 C3 130.08(10) . 2_776 ?
O1 Ba1 C3 23.01(9) 2_776 2_776 ?
O2 Ba1 C3 140.71(9) 2_866 2_776 ?
N2 Ba1 C3 24.43(10) 2_776 2_776 ?
O1 Ba1 C3 82.40(9) 1_655 2_776 ?
N3 Ba1 C3 140.85(10) 2_766 2_776 ?
O3 Ba1 C3 96.32(10) 2_766 2_776 ?
N1 Ba1 C3 94.81(10) 2_866 2_776 ?
O4 Ba1 C3 97.83(11) 1_754 2_776 ?
O2 Ba1 C2 89.20(10) . 2_866 ?
O1 Ba1 C2 95.95(9) 2_776 2_866 ?
O2 Ba1 C2 22.45(9) 2_866 2_866 ?
N2 Ba1 C2 142.77(10) 2_776 2_866 ?
O1 Ba1 C2 70.78(9) 1_655 2_866 ?
N3 Ba1 C2 91.81(10) 2_766 2_866 ?
O3 Ba1 C2 129.70(10) 2_766 2_866 ?
N1 Ba1 C2 23.95(10) 2_866 2_866 ?
O4 Ba1 C2 68.07(11) 1_754 2_866 ?
C3 Ba1 C2 118.38(10) 2_776 2_866 ?
O2 Ba1 C1 76.99(10) . 2_766 ?
O1 Ba1 C1 139.60(10) 2_776 2_766 ?
O2 Ba1 C1 95.05(9) 2_866 2_766 ?
N2 Ba1 C1 96.56(10) 2_776 2_766 ?
O1 Ba1 C1 144.37(10) 1_655 2_766 ?
N3 Ba1 C1 24.22(10) 2_766 2_766 ?
O3 Ba1 C1 22.47(10) 2_766 2_766 ?
N1 Ba1 C1 131.49(10) 2_866 2_766 ?
O4 Ba1 C1 76.00(11) 1_754 2_766 ?
C3 Ba1 C1 118.22(10) 2_776 2_766 ?
C2 Ba1 C1 115.42(10) 2_866 2_766 ?
O1 Ba2 O2 72.33(9) . 1_455 ?
O1 Ba2 O3 80.52(11) . 1_465 ?
O2 Ba2 O3 82.16(11) 1_455 1_465 ?
O1 Ba2 N4 140.70(11) . . ?
O2 Ba2 N4 83.73(10) 1_455 . ?
O3 Ba2 N4 65.39(12) 1_465 . ?
O1 Ba2 O4 85.79(11) . 1_655 ?
O2 Ba2 O4 135.65(10) 1_455 1_655 ?
O3 Ba2 O4 132.52(11) 1_465 1_655 ?
N4 Ba2 O4 131.58(12) . 1_655 ?
O1 Ba2 O4 114.37(11) . 2_567 ?
O2 Ba2 O4 73.35(11) 1_455 2_567 ?
O3 Ba2 O4 144.72(10) 1_465 2_567 ?
N4 Ba2 O4 86.67(11) . 2_567 ?
O4 Ba2 O4 81.98(12) 1_655 2_567 ?
O1 Ba2 N4 91.90(10) . 2_577 ?
O2 Ba2 N4 145.99(11) 1_455 2_577 ?
O3 Ba2 N4 65.31(11) 1_465 2_577 ?
N4 Ba2 N4 91.10(10) . 2_577 ?
O4 Ba2 N4 70.01(11) 1_655 2_577 ?
O4 Ba2 N4 140.07(12) 2_567 2_577 ?
O1 Ba2 N3 45.68(10) . . ?
O2 Ba2 N3 69.95(9) 1_455 . ?
O3 Ba2 N3 124.21(12) 1_465 . ?
N4 Ba2 N3 148.92(10) . . ?
O4 Ba2 N3 67.24(11) 1_655 . ?
O4 Ba2 N3 70.49(11) 2_567 . ?
N4 Ba2 N3 119.95(10) 2_577 . ?
O1 Ba2 C3 23.33(11) . . ?
O2 Ba2 C3 77.32(9) 1_455 . ?
O3 Ba2 C3 103.80(12) 1_465 . ?
N4 Ba2 C3 159.47(11) . . ?
O4 Ba2 C3 68.81(12) 1_655 . ?
O4 Ba2 C3 95.29(11) 2_567 . ?
N4 Ba2 C3 100.17(10) 2_577 . ?
N3 Ba2 C3 24.82(10) . . ?
O1 Ba2 O3 146.98(9) . 2_667 ?
O2 Ba2 O3 140.28(9) 1_455 2_667 ?
O3 Ba2 O3 96.66(11) 1_465 2_667 ?
N4 Ba2 O3 60.57(10) . 2_667 ?
O4 Ba2 O3 71.89(10) 1_655 2_667 ?
O4 Ba2 O3 86.87(10) 2_567 2_667 ?
N4 Ba2 O3 58.08(10) 2_577 2_667 ?
N3 Ba2 O3 135.29(9) . 2_667 ?
C3 Ba2 O3 139.88(9) . 2_667 ?
O1 Ba2 C2 91.86(10) . 1_455 ?
O2 Ba2 C2 20.38(10) 1_455 1_455 ?
O3 Ba2 C2 79.30(10) 1_465 1_455 ?
N4 Ba2 C2 64.05(10) . 1_455 ?
O4 Ba2 C2 146.76(11) 1_655 1_455 ?
O4 Ba2 C2 68.85(11) 2_567 1_455 ?
N4 Ba2 C2 143.22(10) 2_577 1_455 ?
N3 Ba2 C2 87.62(9) . 1_455 ?
C3 Ba2 C2 97.57(10) . 1_455 ?
O3 Ba2 C2 120.15(9) 2_667 1_455 ?
O1 Ba2 Ba2 124.38(6) . 2_577 ?
O2 Ba2 Ba2 121.88(6) 1_455 2_577 ?
O3 Ba2 Ba2 53.45(9) 1_465 2_577 ?
N4 Ba2 Ba2 46.80(7) . 2_577 ?
O4 Ba2 Ba2 102.38(8) 1_655 2_577 ?
O4 Ba2 Ba2 121.23(8) 2_567 2_577 ?
N4 Ba2 Ba2 44.30(7) 2_577 2_577 ?
N3 Ba2 Ba2 164.23(7) . 2_577 ?
C3 Ba2 Ba2 141.53(7) . 2_577 ?
O3 Ba2 Ba2 43.21(6) 2_667 2_577 ?
C2 Ba2 Ba2 106.16(7) 1_455 2_577 ?
O3 C1 N1 120.9(4) . . ?
O3 C1 N3 116.8(4) . . ?
N1 C1 N3 122.4(4) . . ?
O3 C1 Ba1 62.3(2) . 2_766 ?
N1 C1 Ba1 153.7(3) . 2_766 ?
N3 C1 Ba1 62.2(2) . 2_766 ?
O2 C2 N2 118.2(4) . . ?
O2 C2 N1 117.0(4) . . ?
N2 C2 N1 124.7(4) . . ?
O2 C2 Ba1 54.7(2) . 2_866 ?
N2 C2 Ba1 164.5(3) . 2_866 ?
N1 C2 Ba1 64.2(2) . 2_866 ?
O2 C2 Ba2 46.22(19) . 1_655 ?
N2 C2 Ba2 105.2(2) . 1_655 ?
N1 C2 Ba2 112.4(3) . 1_655 ?
Ba1 C2 Ba2 79.79(8) 2_866 1_655 ?
O1 C3 N2 117.7(4) . . ?
O1 C3 N3 117.8(4) . . ?
N2 C3 N3 124.4(4) . . ?
O1 C3 Ba2 55.2(2) . . ?
N2 C3 Ba2 143.7(3) . . ?
N3 C3 Ba2 72.7(2) . . ?
O1 C3 Ba1 57.0(2) . 2_776 ?
N2 C3 Ba1 61.6(2) . 2_776 ?
N3 C3 Ba1 167.0(3) . 2_776 ?
Ba2 C3 Ba1 95.93(11) . 2_776 ?
O4 C4 N4 178.2(5) . . ?
C2 N1 C1 116.4(4) . . ?
C2 N1 Ba1 91.8(2) . 2_866 ?
C1 N1 Ba1 149.1(3) . 2_866 ?
C2 N2 C3 115.7(4) . . ?
C2 N2 Ba1 147.9(3) . 2_776 ?
C3 N2 Ba1 93.9(2) . 2_776 ?
C3 N3 C1 116.3(4) . . ?
C3 N3 Ba1 137.0(3) . 2_766 ?
C1 N3 Ba1 93.6(2) . 2_766 ?
C3 N3 Ba2 82.4(2) . . ?
C1 N3 Ba2 143.0(3) . . ?
Ba1 N3 Ba2 91.66(9) 2_766 . ?
C4 N4 Ba2 145.1(3) . . ?
C4 N4 Ba2 121.1(3) . 2_577 ?
Ba2 N4 Ba2 88.90(9) . 2_577 ?
C3 O1 Ba2 101.5(3) . . ?
C3 O1 Ba1 100.0(2) . 2_776 ?
Ba2 O1 Ba1 123.11(11) . 2_776 ?
C3 O1 Ba1 117.9(2) . 1_455 ?
Ba2 O1 Ba1 102.92(9) . 1_455 ?
Ba1 O1 Ba1 111.94(11) 2_776 1_455 ?
C2 O2 Ba2 113.4(3) . 1_655 ?
C2 O2 Ba1 122.0(3) . . ?
Ba2 O2 Ba1 106.94(10) 1_655 . ?
C2 O2 Ba1 102.9(2) . 2_866 ?
Ba2 O2 Ba1 104.45(10) 1_655 2_866 ?
Ba1 O2 Ba1 105.36(10) . 2_866 ?
C1 O3 Ba2 136.0(3) . 1_645 ?
C1 O3 Ba1 95.2(3) . 2_766 ?
Ba2 O3 Ba1 126.64(12) 1_645 2_766 ?
C1 O3 Ba2 100.2(3) . 2_667 ?
Ba2 O3 Ba2 83.34(11) 1_645 2_667 ?
Ba1 O3 Ba2 104.71(11) 2_766 2_667 ?
C4 O4 Ba2 122.1(4) . 1_455 ?
C4 O4 Ba2 125.8(3) . 2_567 ?
Ba2 O4 Ba2 98.02(12) 1_455 2_567 ?
C4 O4 Ba1 104.0(3) . 1_356 ?
Ba2 O4 Ba1 110.40(13) 1_455 1_356 ?
Ba2 O4 Ba1 92.48(12) 2_567 1_356 ?

_diffrn_measured_fraction_theta_max 0.998
_diffrn_reflns_theta_full        26.36
_diffrn_measured_fraction_theta_full 0.998
_refine_diff_density_max         0.872
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.166
