# Electronic Supplementary Material (ESI) for Journal of Materials Chemistry C.
# This journal is © The Royal Society of Chemistry 2014

#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_d:\chenti~1\2a3np~1\2a3npb~2\3

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C5 H6 Br N3 O2'
_chemical_formula_weight         220.03

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'
H H 0.0000 0.0000 '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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   cmc21

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   6.758(10)
_cell_length_b                   13.15(2)
_cell_length_c                   9.269(14)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     824(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             432
_exptl_absorpt_coefficient_mu    4.944
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.184
_exptl_absorpt_correction_T_max  0.610
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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  ?
_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            3031
_diffrn_reflns_av_R_equivalents  0.0764
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_theta_min         3.10
_diffrn_reflns_theta_max         27.30
_reflns_number_total             1012
_reflns_number_gt                744
_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)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_number_reflns         890
_refine_ls_number_parameters     69
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0650
_refine_ls_R_factor_gt           0.0486
_refine_ls_wR_factor_ref         0.1712
_refine_ls_wR_factor_gt          0.1418
_refine_ls_goodness_of_fit_ref   1.219
_refine_ls_restrained_S_all      1.218
_refine_ls_shift/su_max          0.040
_refine_ls_shift/su_mean         0.004

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
Br1 Br 0.0000 0.33917(6) 0.74015(12) 0.0879(13) Uani 1 2 d S . .
O1 O -0.5000 0.4806(4) 0.7487(17) 0.092(2) Uani 1 2 d S . .
C2 C -0.5000 0.3075(7) 0.7160(11) 0.075(3) Uani 1 2 d S . .
N2 N -0.5000 0.3514(6) 0.9738(12) 0.085(3) Uani 1 2 d S . .
H2A H -0.5000 0.3293 1.0634 0.103 Uiso 1 2 calc SR . .
H2B H -0.5000 0.4172 0.9561 0.103 Uiso 1 2 calc SR . .
C1 C -0.5000 0.2852(7) 0.8646(11) 0.077(3) Uani 1 2 d S . .
N3 N -0.5000 0.4105(7) 0.6639(13) 0.093(3) Uani 1 2 d S . .
C3 C -0.5000 0.2302(11) 0.6177(15) 0.092(3) Uani 1 2 d S . .
H3 H -0.5000 0.2469 0.5179 0.110 Uiso 1 2 calc SR . .
N1 N -0.5000 0.1873(9) 0.8993(12) 0.092(3) Uani 1 2 d S . .
H1 H -0.5000 0.1714 0.9915 0.111 Uiso 1 2 calc SR . .
C5 C -0.5000 0.1089(11) 0.8004(19) 0.115(5) Uani 1 2 d S . .
H5 H -0.5000 0.0403 0.8325 0.138 Uiso 1 2 calc SR . .
C4 C -0.5000 0.1303(12) 0.6559(18) 0.107(4) Uani 1 2 d S . .
H4 H -0.5000 0.0778 0.5855 0.129 Uiso 1 2 calc SR . .
O2 O -0.5000 0.4239(8) 0.5341(12) 0.150(4) Uani 1 2 d S . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Br1 0.1037(14) 0.0924(14) 0.0675(13) -0.0033(7) 0.000 0.000
O1 0.144(5) 0.061(3) 0.071(5) -0.007(5) 0.000 0.000
C2 0.095(4) 0.075(4) 0.056(6) -0.004(3) 0.000 0.000
N2 0.113(6) 0.082(5) 0.061(6) -0.012(4) 0.000 0.000
C1 0.088(5) 0.075(5) 0.068(7) -0.002(4) 0.000 0.000
N3 0.125(6) 0.085(5) 0.070(6) 0.006(4) 0.000 0.000
C3 0.112(7) 0.104(9) 0.060(6) -0.016(6) 0.000 0.000
N1 0.141(8) 0.080(5) 0.056(5) 0.002(4) 0.000 0.000
C5 0.180(12) 0.072(6) 0.092(9) -0.023(5) 0.000 0.000
C4 0.159(11) 0.086(7) 0.077(10) -0.015(7) 0.000 0.000
O2 0.291(13) 0.098(6) 0.063(5) 0.010(4) 0.000 0.000

_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
O1 N3 1.212(16) . ?
C2 C3 1.366(15) . ?
C2 C1 1.408(15) . ?
C2 N3 1.438(14) . ?
N2 C1 1.335(12) . ?
C1 N1 1.327(15) . ?
N3 O2 1.216(14) . ?
C3 C4 1.36(2) . ?
N1 C5 1.380(16) . ?
C5 C4 1.37(2) . ?

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
C3 C2 C1 119.9(10) . . ?
C3 C2 N3 118.5(11) . . ?
C1 C2 N3 121.7(9) . . ?
N1 C1 N2 116.7(10) . . ?
N1 C1 C2 116.1(9) . . ?
N2 C1 C2 127.3(10) . . ?
O1 N3 O2 122.1(12) . . ?
O1 N3 C2 119.9(12) . . ?
O2 N3 C2 118.0(11) . . ?
C4 C3 C2 123.0(13) . . ?
C1 N1 C5 124.3(12) . . ?
C4 C5 N1 119.8(14) . . ?
C3 C4 C5 117.0(13) . . ?

_diffrn_measured_fraction_theta_max 0.994
_diffrn_reflns_theta_full        27.30
_diffrn_measured_fraction_theta_full 0.994
_refine_diff_density_max         0.121
_refine_diff_density_min         -0.076
_refine_diff_density_rms         0.019
_database_code_depnum_ccdc_archive 'CCDC 975900'
#######################################################################
#
#                 Cambridge Crystallographic Data Centre
#                                CCDC 
# 
#######################################################################
# 
#  This CIF contains data from an original supplementary publication
#  deposited with the CCDC, and may include chemical, crystal,
#  experimental, refinement, atomic coordinates,
#  anisotropic displacement parameters and molecular geometry data,
#  as required by the journal to which it was submitted.
#
#  This CIF is provided on the understanding that it is used for bona
#  fide research purposes only. It may contain copyright material
#  of the CCDC or of third parties, and may not be copied or further
#  disseminated in any form, whether machine-readable or not,
#  except for the purpose of generating routine backup copies
#  on your local computer system.
# 
#  For further information on the CCDC, data deposition and
#  data retrieval see:
#                         www.ccdc.cam.ac.uk
#
#  Bona fide researchers may freely download Mercury and enCIFer
#  from this site to visualise CIF-encoded structures and 
#  to carry out CIF format checking respectively.
#
data_d:\chenti~1\2a3np~1\2a3npi\4

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C5 H6 I N3 O2'
_chemical_formula_weight         267.03

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'
H H 0.0000 0.0000 '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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   P212121

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   6.702(3)
_cell_length_b                   9.243(4)
_cell_length_c                   13.476(5)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     834.8(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    2.125
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             504
_exptl_absorpt_coefficient_mu    3.793
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.333
_exptl_absorpt_correction_T_max  0.684
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      173(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  ?
_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            6350
_diffrn_reflns_av_R_equivalents  0.0348
_diffrn_reflns_av_sigmaI/netI    0.0446
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.67
_diffrn_reflns_theta_max         27.45
_reflns_number_total             1879
_reflns_number_gt                1702
_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)+(0.0551P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.11(6)
_refine_ls_number_reflns         1879
_refine_ls_number_parameters     100
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0240
_refine_ls_wR_factor_ref         0.0997
_refine_ls_wR_factor_gt          0.0853
_refine_ls_goodness_of_fit_ref   1.250
_refine_ls_restrained_S_all      1.250
_refine_ls_shift/su_max          0.000
_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
I1 I 0.76497(5) 0.56949(4) 0.08176(3) 0.01638(15) Uani 1 1 d . . .
C1 C 0.2465(8) 0.6874(5) 0.2455(4) 0.0119(11) Uani 1 1 d . . .
N2 N 0.2380(9) 0.7328(6) 0.1515(4) 0.0193(12) Uani 1 1 d . . .
H2A H 0.1337 0.7115 0.1146 0.023 Uiso 1 1 calc R . .
H2B H 0.3366 0.7839 0.1264 0.023 Uiso 1 1 calc R . .
O2 O 0.7213(7) 0.7920(6) 0.3418(4) 0.0271(11) Uani 1 1 d . . .
N1 N 0.0894(8) 0.6089(6) 0.2798(4) 0.0149(12) Uani 1 1 d . . .
H1 H -0.0096 0.5922 0.2384 0.018 Uiso 1 1 calc R . .
C4 C 0.2229(10) 0.5772(7) 0.4402(5) 0.0187(13) Uani 1 1 d . . .
H5 H 0.2125 0.5405 0.5059 0.022 Uiso 1 1 calc R . .
O1 O 0.5595(8) 0.8779(5) 0.2151(4) 0.0231(12) Uani 1 1 d . . .
C2 C 0.4015(9) 0.7098(7) 0.3150(5) 0.0123(13) Uani 1 1 d . . .
C3 C 0.3909(9) 0.6560(7) 0.4096(6) 0.0169(14) Uani 1 1 d . . .
H4 H 0.4977 0.6721 0.4547 0.020 Uiso 1 1 calc R . .
N3 N 0.5717(8) 0.7984(6) 0.2884(4) 0.0171(12) Uani 1 1 d . . .
C5 C 0.0737(9) 0.5551(7) 0.3716(5) 0.0170(14) Uani 1 1 d . . .
H1A H -0.0414 0.5012 0.3897 0.020 Uiso 1 1 calc R . .

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
I1 0.01576(19) 0.0205(2) 0.0129(2) -0.00074(15) -0.00206(17) -0.00195(17)
C1 0.014(3) 0.010(2) 0.012(3) 0.000(2) 0.001(3) 0.002(3)
N2 0.017(3) 0.025(3) 0.016(3) 0.006(2) 0.000(3) -0.001(3)
O2 0.015(2) 0.036(3) 0.031(3) -0.009(2) -0.004(2) -0.004(2)
N1 0.011(2) 0.020(3) 0.014(3) 0.002(2) -0.001(2) 0.000(2)
C4 0.027(3) 0.017(3) 0.012(3) 0.000(2) 0.002(3) 0.000(3)
O1 0.028(3) 0.017(2) 0.024(3) 0.004(2) 0.006(2) -0.008(2)
C2 0.015(3) 0.010(3) 0.012(4) -0.001(3) 0.001(2) -0.001(3)
C3 0.021(3) 0.013(3) 0.018(4) -0.005(3) -0.003(3) 0.002(2)
N3 0.016(3) 0.016(3) 0.019(3) -0.008(3) 0.003(2) -0.002(2)
C5 0.018(3) 0.015(3) 0.018(4) -0.001(3) 0.005(2) -0.001(3)

_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
C1 N2 1.336(8) . ?
C1 N1 1.360(8) . ?
C1 C2 1.413(8) . ?
O2 N3 1.235(7) . ?
N1 C5 1.338(9) . ?
C4 C5 1.377(9) . ?
C4 C3 1.403(9) . ?
O1 N3 1.234(8) . ?
C2 C3 1.371(10) . ?
C2 N3 1.449(8) . ?

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
N2 C1 N1 117.2(5) . . ?
N2 C1 C2 127.8(6) . . ?
N1 C1 C2 115.0(5) . . ?
C5 N1 C1 125.0(5) . . ?
C5 C4 C3 117.5(6) . . ?
C3 C2 C1 121.7(6) . . ?
C3 C2 N3 118.4(6) . . ?
C1 C2 N3 119.9(6) . . ?
C2 C3 C4 120.2(6) . . ?
O1 N3 O2 123.2(6) . . ?
O1 N3 C2 118.8(6) . . ?
O2 N3 C2 117.9(6) . . ?
N1 C5 C4 120.6(6) . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        27.45
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         2.516
_refine_diff_density_min         -2.815
_refine_diff_density_rms         0.752
_database_code_depnum_ccdc_archive 'CCDC 975902'
