# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_I
_database_code_depnum_ccdc_archive 'CCDC 1504135'
_audit_update_record             
;
2016-09-13 deposited with the CCDC.
2017-12-05 downloaded from the CCDC.
;
#=======================================================================

# 5. CHEMICAL DATA

_audit_creation_method           'Jana2006 Version : 19/11/2014'
_chemical_name_systematic        
; ?
;
_chemical_name_common            ?
_chemical_formula_moiety         ?
_chemical_formula_structural     ?
_chemical_formula_analytical     ?
_chemical_formula_iupac          ?
_chemical_formula_sum            'C13 H13 N1 O1 Se1'
_chemical_formula_weight         278.2
_chemical_melting_point          ?
_chemical_compound_source        ?
_chemical_absolute_configuration ?

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

# 6. CRYSTAL DATA

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19

loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,-y,z+1/2
3 -x,y+1/2,-z+1/2
4 x+1/2,-y+1/2,-z

_cell_length_a                   5.7537(6)
_cell_length_b                   9.6831(11)
_cell_length_c                   20.806(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1159.2(2)

loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.982(7) 1 0 0 0 1 0 0 0 1
2 0.018(7) -1 0 0 0 -1 0 0 0 -1

_cell_formula_units_Z            4

_cell_measurement_reflns_used    9418
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      34.5
_cell_measurement_temperature    100
_cell_special_details            
; ?
;

_exptl_crystal_density_diffrn    1.5942
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             560

_exptl_absorpt_coefficient_mu    3.216
_exptl_crystal_description       rod
_exptl_crystal_size_max          0.51
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.10
_exptl_crystal_size_rad          ?
_exptl_crystal_colour            'translucent yellow'
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_correction_T_min  0.44
_exptl_absorpt_correction_T_max  0.85
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
? ? ? ?

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

# 7. EXPERIMENTAL DATA

_exptl_special_details           ?

_diffrn_ambient_temperature      100
_diffrn_source                   ?
_diffrn_source_power             ?
_diffrn_source_voltage           ?
_diffrn_source_current           ?
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II CCD'
_diffrn_detector                 ?
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_method       'ω- and φ-scans'
_diffrn_measurement_specimen_support ?

_diffrn_reflns_number            50130
_diffrn_reflns_theta_min         1.96
_diffrn_reflns_theta_max         35.02
_diffrn_reflns_theta_full        35.02
_diffrn_measured_fraction_theta_max 1
_diffrn_measured_fraction_theta_full 1
_diffrn_reflns_av_R_equivalents  0.0339
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_reduction_process ?

_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?

_diffrn_radiation_probe          X-ray

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

# 8. REFINEMENT DATA

_refine_special_details          
; ?
;

_reflns_number_total             5102
_reflns_number_gt                4653
_reflns_threshold_expression     I>3σ(I)

_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0249
_refine_ls_wR_factor_gt          0.0300
_refine_ls_R_factor_all          0.0298
_refine_ls_wR_factor_ref         0.0306
_refine_ls_goodness_of_fit_ref   1.52
_refine_ls_goodness_of_fit_gt    1.56
_refine_ls_restrained_S_gt       ?
_refine_ls_restrained_S_all      ?
_refine_ls_number_reflns         5102
_refine_ls_number_parameters     146
_refine_ls_number_restraints     0
_refine_ls_number_constraints    52
_refine_ls_weighting_scheme      sigma
_refine_ls_weighting_details     w=1/(σ²(F)+0.0001F²)
_refine_ls_hydrogen_treatment    constr
_refine_ls_shift/su_max          0.0314
_refine_ls_shift/su_mean         0.0060
_refine_diff_density_max         0.80
_refine_diff_density_min         -0.66
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;  2178 of Friedel pairs used in the refinement
;
_refine_ls_abs_structure_Flack   0.018(7)
_refine_ls_abs_structure_Rogers  ?

loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.0033 0.0016 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
H 0.0000 0.0000 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
N 0.0061 0.0033 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
O 0.0106 0.0060 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'
Se -0.0929 2.2259 'International Tables Vol C tables 4.2.6.8 and 6.1.1.1'

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  ?
_computing_molecular_graphics    ?
_computing_publication_material  ?

loop_
_restr_distance_atom_site_label_1
_restr_distance_site_symmetry_1
_restr_distance_atom_site_label_2
_restr_distance_site_symmetry_2
_restr_distance_target
_restr_distance_target_weight_param
? ? ? ? ? ?

loop_
_restr_angle_atom_site_label_1
_restr_angle_site_symmetry_1
_restr_angle_atom_site_label_2
_restr_angle_site_symmetry_2
_restr_angle_atom_site_label_3
_restr_angle_site_symmetry_3
_restr_angle_target
_restr_angle_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_torsion_atom_site_label_1
_restr_torsion_site_symmetry_1
_restr_torsion_atom_site_label_2
_restr_torsion_site_symmetry_2
_restr_torsion_atom_site_label_3
_restr_torsion_site_symmetry_3
_restr_torsion_atom_site_label_4
_restr_torsion_site_symmetry_4
_restr_torsion_angle_target
_restr_torsion_weight_param
? ? ? ? ? ? ? ? ? ?

loop_
_restr_equal_distance_atom_site_label_1
_restr_equal_distance_site_symmetry_1
_restr_equal_distance_atom_site_label_2
_restr_equal_distance_site_symmetry_2
_restr_equal_distance_class_class_id
_restr_equal_distance_class_target_weight_param
? ? ? ? ? ?

loop_
_restr_equal_angle_atom_site_label_1
_restr_equal_angle_site_symmetry_1
_restr_equal_angle_atom_site_label_2
_restr_equal_angle_site_symmetry_2
_restr_equal_angle_atom_site_label_3
_restr_equal_angle_site_symmetry_3
_restr_equal_angle_class_class_id
_restr_equal_angle_class_target_weight_param
? ? ? ? ? ? ? ?

loop_
_restr_equal_torsion_atom_site_label_1
_restr_equal_torsion_site_symmetry_1
_restr_equal_torsion_atom_site_label_2
_restr_equal_torsion_site_symmetry_2
_restr_equal_torsion_atom_site_label_3
_restr_equal_torsion_site_symmetry_3
_restr_equal_torsion_atom_site_label_4
_restr_equal_torsion_site_symmetry_4
_restr_equal_torsion_class_class_id
_restr_equal_torsion_class_target_weight_param
? ? ? ? ? ? ? ? ? ?


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

# 9. ATOMIC COORDINATES AND DISPLACEMENT PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_adp_type
_atom_site_U_iso_or_equiv
_atom_site_site_symmetry_multiplicity
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Se1 Se 0.54399(2) 0.360835(15) 0.965140(7) Uani 0.01399(3) 4 1 d . . .
N1 N 0.5861(2) 0.65374(15) 1.11235(6) Uani 0.0172(3) 4 1 d . . .
O1 O 0.63033(19) 0.57711(12) 1.05578(5) Uani 0.0161(3) 4 1 d . . .
C1 C 0.7858(3) 0.82024(16) 1.17841(7) Uani 0.0130(3) 4 1 d . . .
C2 C 0.6003(3) 0.82888(16) 1.22178(8) Uani 0.0157(4) 4 1 d . . .
C3 C 0.6077(3) 0.92254(17) 1.27255(7) Uani 0.0176(4) 4 1 d . . .
C4 C 0.8010(3) 1.00752(17) 1.28071(8) Uani 0.0173(4) 4 1 d . . .
C5 C 0.9874(3) 0.99763(17) 1.23845(8) Uani 0.0183(4) 4 1 d . . .
C6 C 0.9793(3) 0.90475(17) 1.18722(7) Uani 0.0157(3) 4 1 d . . .
C7 C 0.7756(3) 0.72644(15) 1.12307(7) Uani 0.0126(3) 4 1 d . . .
C8 C 0.9464(3) 0.70219(15) 1.07507(7) Uani 0.0148(3) 4 1 d . . .
C9 C 0.8464(2) 0.60855(15) 1.03462(8) Uani 0.0140(3) 4 1 d . . .
C10 C 0.9353(3) 0.54101(15) 0.97748(7) Uani 0.0141(3) 4 1 d . . .
C11 C 0.8383(2) 0.43840(16) 0.94302(7) Uani 0.0129(3) 4 1 d . . .
C12 C 0.9578(3) 0.37844(16) 0.88581(7) Uani 0.0174(4) 4 1 d . . .
C13 C 0.5259(3) 0.21304(16) 0.90215(8) Uani 0.0198(4) 4 1 d . . .
H1c2 H 0.467467 0.769995 1.216502 Uiso 0.0188 4 1 d . . .
H1c3 H 0.479537 0.928569 1.301953 Uiso 0.0212 4 1 d . . .
H1c4 H 0.805437 1.072734 1.315442 Uiso 0.0208 4 1 d . . .
H1c5 H 1.121927 1.054813 1.244513 Uiso 0.0219 4 1 d . . .
H1c6 H 1.107748 0.899019 1.157883 Uiso 0.0188 4 1 d . . .
H1c8 H 1.098285 0.742646 1.071827 Uiso 0.0178 4 1 d . . .
H1c10 H 1.082719 0.573796 0.962199 Uiso 0.0169 4 1 d . . .
H1c12 H 0.849075 0.370277 0.851018 Uiso 0.0209 4 1 d . . .
H2c12 H 1.083507 0.437688 0.873155 Uiso 0.0209 4 1 d . . .
H3c12 H 1.017692 0.288771 0.896451 Uiso 0.0209 4 1 d . . .
H1c13 H 0.381295 0.164707 0.90708 Uiso 0.0238 4 1 d . . .
H2c13 H 0.53481 0.251369 0.859663 Uiso 0.0238 4 1 d . . .
H3c13 H 0.652583 0.150031 0.908574 Uiso 0.0238 4 1 d . . .

loop_
_atom_site_aniso_label
_atom_site_aniso_type_symbol
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Se1 Se 0.01181(5) 0.01649(6) 0.01368(6) -0.00236(6) 0.00180(5) -0.00112(6)
N1 N 0.0160(6) 0.0199(7) 0.0157(5) -0.0019(5) 0.0029(4) -0.0038(5)
O1 O 0.0133(4) 0.0188(5) 0.0162(5) -0.0035(4) 0.0033(4) -0.0044(4)
C1 C 0.0132(6) 0.0119(6) 0.0138(6) 0.0008(5) -0.0016(5) 0.0020(5)
C2 C 0.0152(6) 0.0143(7) 0.0175(6) -0.0006(5) 0.0000(5) 0.0001(5)
C3 C 0.0175(6) 0.0198(7) 0.0156(6) 0.0031(6) 0.0008(5) -0.0001(6)
C4 C 0.0201(7) 0.0155(7) 0.0164(6) 0.0030(6) -0.0038(6) -0.0013(5)
C5 C 0.0174(7) 0.0177(7) 0.0197(6) -0.0031(5) -0.0017(5) -0.0012(5)
C6 C 0.0138(6) 0.0169(6) 0.0164(6) -0.0010(5) 0.0003(5) 0.0004(5)
C7 C 0.0138(6) 0.0113(6) 0.0128(6) 0.0006(5) -0.0007(5) 0.0028(5)
C8 C 0.0117(5) 0.0163(6) 0.0164(6) -0.0025(6) -0.0003(5) 0.0011(5)
C9 C 0.0126(5) 0.0122(6) 0.0173(5) 0.0013(4) 0.0012(5) 0.0027(5)
C10 C 0.0118(6) 0.0153(6) 0.0153(6) -0.0003(5) 0.0024(5) 0.0014(5)
C11 C 0.0102(5) 0.0147(7) 0.0138(5) 0.0011(5) 0.0009(4) 0.0036(5)
C12 C 0.0184(6) 0.0208(7) 0.0130(5) 0.0032(7) 0.0021(5) 0.0000(5)
C13 C 0.0225(7) 0.0178(7) 0.0191(6) -0.0037(6) 0.0035(6) -0.0033(6)

loop_
_jana_atom_site_ADP_C_label
_jana_atom_site_ADP_C_type_symbol
_jana_atom_site_ADP_C_111
_jana_atom_site_ADP_C_112
_jana_atom_site_ADP_C_113
_jana_atom_site_ADP_C_122
_jana_atom_site_ADP_C_123
_jana_atom_site_ADP_C_133
_jana_atom_site_ADP_C_222
_jana_atom_site_ADP_C_223
_jana_atom_site_ADP_C_233
_jana_atom_site_ADP_C_333
? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_D_label
_jana_atom_site_ADP_D_type_symbol
_jana_atom_site_ADP_D_1111
_jana_atom_site_ADP_D_1112
_jana_atom_site_ADP_D_1113
_jana_atom_site_ADP_D_1122
_jana_atom_site_ADP_D_1123
_jana_atom_site_ADP_D_1133
_jana_atom_site_ADP_D_1222
_jana_atom_site_ADP_D_1223
_jana_atom_site_ADP_D_1233
_jana_atom_site_ADP_D_1333
_jana_atom_site_ADP_D_2222
_jana_atom_site_ADP_D_2223
_jana_atom_site_ADP_D_2233
_jana_atom_site_ADP_D_2333
_jana_atom_site_ADP_D_3333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_E_label
_jana_atom_site_ADP_E_type_symbol
_jana_atom_site_ADP_E_11111
_jana_atom_site_ADP_E_11112
_jana_atom_site_ADP_E_11113
_jana_atom_site_ADP_E_11122
_jana_atom_site_ADP_E_11123
_jana_atom_site_ADP_E_11133
_jana_atom_site_ADP_E_11222
_jana_atom_site_ADP_E_11223
_jana_atom_site_ADP_E_11233
_jana_atom_site_ADP_E_11333
_jana_atom_site_ADP_E_12222
_jana_atom_site_ADP_E_12223
_jana_atom_site_ADP_E_12233
_jana_atom_site_ADP_E_12333
_jana_atom_site_ADP_E_13333
_jana_atom_site_ADP_E_22222
_jana_atom_site_ADP_E_22223
_jana_atom_site_ADP_E_22233
_jana_atom_site_ADP_E_22333
_jana_atom_site_ADP_E_23333
_jana_atom_site_ADP_E_33333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?

loop_
_jana_atom_site_ADP_F_label
_jana_atom_site_ADP_F_type_symbol
_jana_atom_site_ADP_F_111111
_jana_atom_site_ADP_F_111112
_jana_atom_site_ADP_F_111113
_jana_atom_site_ADP_F_111122
_jana_atom_site_ADP_F_111123
_jana_atom_site_ADP_F_111133
_jana_atom_site_ADP_F_111222
_jana_atom_site_ADP_F_111223
_jana_atom_site_ADP_F_111233
_jana_atom_site_ADP_F_111333
_jana_atom_site_ADP_F_112222
_jana_atom_site_ADP_F_112223
_jana_atom_site_ADP_F_112233
_jana_atom_site_ADP_F_112333
_jana_atom_site_ADP_F_113333
_jana_atom_site_ADP_F_122222
_jana_atom_site_ADP_F_122223
_jana_atom_site_ADP_F_122233
_jana_atom_site_ADP_F_122333
_jana_atom_site_ADP_F_123333
_jana_atom_site_ADP_F_133333
_jana_atom_site_ADP_F_222222
_jana_atom_site_ADP_F_222223
_jana_atom_site_ADP_F_222233
_jana_atom_site_ADP_F_222333
_jana_atom_site_ADP_F_223333
_jana_atom_site_ADP_F_233333
_jana_atom_site_ADP_F_333333
? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ? ?


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

# 10. MOLECULAR GEOMETRY


loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 C7 . . 1.316(2) ?
O1 C9 . . 1.3537(18) ?
C1 C2 . . 1.400(2) ?
C1 C6 . . 1.394(2) ?
C1 C7 . . 1.469(2) ?
C2 C3 . . 1.394(2) ?
C2 H1c2 . . 0.96 ?
C3 C4 . . 1.393(2) ?
C3 H1c3 . . 0.96 ?
C4 C5 . . 1.390(2) ?
C4 H1c4 . . 0.96 ?
C5 C6 . . 1.397(2) ?
C5 H1c5 . . 0.96 ?
C6 H1c6 . . 0.96 ?
C7 C8 . . 1.420(2) ?
C8 C9 . . 1.366(2) ?
C8 H1c8 . . 0.96 ?
C9 C10 . . 1.448(2) ?
C10 C11 . . 1.348(2) ?
C10 H1c10 . . 0.96 ?
C11 C12 . . 1.490(2) ?
C12 H1c12 . . 0.96 ?
C12 H2c12 . . 0.96 ?
C12 H3c12 . . 0.96 ?
C13 H1c13 . . 0.96 ?
C13 H2c13 . . 0.96 ?
C13 H3c13 . . 0.96 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C6 . . . 119.38(14) ?
C2 C1 C7 . . . 120.78(14) ?
C6 C1 C7 . . . 119.82(13) ?
C1 C2 C3 . . . 120.25(14) ?
C1 C2 H1c2 . . . 119.87 ?
C3 C2 H1c2 . . . 119.87 ?
C2 C3 C4 . . . 120.03(15) ?
C2 C3 H1c3 . . . 119.99 ?
C4 C3 H1c3 . . . 119.99 ?
C3 C4 C5 . . . 119.96(15) ?
C3 C4 H1c4 . . . 120.02 ?
C5 C4 H1c4 . . . 120.02 ?
C4 C5 C6 . . . 120.07(15) ?
C4 C5 H1c5 . . . 119.97 ?
C6 C5 H1c5 . . . 119.97 ?
C1 C6 C5 . . . 120.30(15) ?
C1 C6 H1c6 . . . 119.85 ?
C5 C6 H1c6 . . . 119.85 ?
N1 C7 C1 . . . 119.72(13) ?
N1 C7 C8 . . . 111.56(13) ?
C1 C7 C8 . . . 128.70(14) ?
C7 C8 C9 . . . 104.53(14) ?
C7 C8 H1c8 . . . 127.74 ?
C9 C8 H1c8 . . . 127.74 ?
O1 C9 C8 . . . 109.60(14) ?
O1 C9 C10 . . . 119.32(13) ?
C8 C9 C10 . . . 131.05(14) ?
C9 C10 C11 . . . 128.61(14) ?
C9 C10 H1c10 . . . 115.69 ?
C11 C10 H1c10 . . . 115.7 ?
C10 C11 C12 . . . 121.43(13) ?
C11 C12 H1c12 . . . 109.47 ?
C11 C12 H2c12 . . . 109.47 ?
C11 C12 H3c12 . . . 109.47 ?
H1c12 C12 H2c12 . . . 109.47 ?
H1c12 C12 H3c12 . . . 109.47 ?
H2c12 C12 H3c12 . . . 109.47 ?
H1c13 C13 H2c13 . . . 109.47 ?
H1c13 C13 H3c13 . . . 109.47 ?
H2c13 C13 H3c13 . . . 109.47 ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
? ? ? ? ? ? ? ? ? ? ?

loop_
_twin_refln_datum_id
_twin_refln_individual_id
_twin_refln_index_h
_twin_refln_index_k
_twin_refln_index_l
_twin_refln_F_squared_calc
_twin_refln_F_squared_meas
_twin_refln_F_squared_sigma
_twin_refln_include_status
? ? ? ? ? ? ? ? ?
