#------------------------------------------------------------------------------
#$Date: 2022-04-08 01:37:01 +0300 (Fri, 08 Apr 2022) $
#$Revision: 274418 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/47/7244734.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7244734
loop_
_publ_author_name
'Foyle, Émer M.'
'Tay, Hui Min'
'White, Nicholas G.'
_publ_section_title
;
 Towards hydrogen and halogen bonded frameworks based on
 3,5-bis(triazolyl)pyridinium motifs
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE00273F
_journal_year                    2022
_chemical_compound_source        synthesized
_chemical_formula_moiety         'C27 H21 Cl1 I2 N7, 0.5(H2 O)'
_chemical_formula_sum            'C27 H22 Cl I2 N7 O0.5'
_chemical_formula_weight         741.78
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_update_record
;
2021-12-22 deposited with the CCDC.	2022-03-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.95(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.037(3)
_cell_length_b                   20.726(4)
_cell_length_c                   8.5250(17)
_cell_measurement_reflns_used    34758
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.4
_cell_measurement_theta_min      1.63
_cell_volume                     2772.2(10)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'AS QEGUI'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Dectris Eiger 16M'
_diffrn_measurement_method       'Omega Scan'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_source         'MX2 Beamline Australian Synchrotron'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.710751
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_av_unetI/netI     0.060
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            34758
_diffrn_reflns_theta_full        25.850
_diffrn_reflns_theta_max         26.378
_diffrn_reflns_theta_min         1.628
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.397
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'XDS (Kabsch, 1993)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1440
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Methanol/acetonitrile/dichloromethane'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.01
_refine_diff_density_max         1.45
_refine_diff_density_min         -1.16
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.0079
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5600
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0407
_refine_ls_R_factor_gt           0.0397
_refine_ls_shift/su_max          0.0021727
_refine_ls_shift/su_mean         0.0000538
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.07P)² + 5.78P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1215
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1215
_reflns_limit_h_max              19
_reflns_limit_h_min              -20
_reflns_limit_k_max              25
_reflns_limit_k_min              0
_reflns_limit_l_max              10
_reflns_limit_l_min              0
_reflns_number_gt                5314
_reflns_number_total             5603
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   3.39
_oxford_diffrn_Wilson_scale      69.55
_oxford_refine_ls_scale          0.12475(6)
_cod_data_source_file            d2ce00273f2.cif
_cod_data_source_block           2I_Bn_2Cl
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C27 H22 Cl1 I2 N7 O0.50'
_cod_database_code               7244734
_oxford_refine_reflns_threshold_expression I>-3.0\s(I)
_refine_ls_r_factor_ref          0.0407
_reflns_number_all               5600
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x,-y+1/2,z+1/2
-x,y+1/2,-z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
N1 N 0.3214(2) 0.60432(16) 0.0612(4) 0.0445 1.0000 Uani . . . . . .
C2 C 0.2529(3) 0.6364(2) -0.0186(6) 0.0482 1.0000 Uani . . . . . .
C3 C 0.2411(3) 0.70075(19) 0.0127(6) 0.0476 1.0000 Uani . . . . . .
C4 C 0.3034(3) 0.73171(19) 0.1261(5) 0.0451 1.0000 Uani . . . . . .
C5 C 0.3751(2) 0.69835(19) 0.2063(5) 0.0431 1.0000 Uani . . . . . .
C6 C 0.3810(3) 0.63361(19) 0.1714(5) 0.0447 1.0000 Uani . . . . . .
C7 C 0.1637(3) 0.7327(2) -0.0730(6) 0.0514 1.0000 Uani . . . . . .
C8 C 0.1461(3) 0.7963(2) -0.1125(6) 0.0495 1.0000 Uani . U . . . .
N9 N 0.0929(3) 0.6967(2) -0.1351(6) 0.0679 1.0000 Uani . . . . . .
N10 N 0.0330(3) 0.7361(2) -0.2102(7) 0.0748 1.0000 Uani . U . . . .
N11 N 0.0653(2) 0.79597(19) -0.1966(6) 0.0622 1.0000 Uani . U . . . .
C12 C 0.0122(3) 0.8494(3) -0.2736(8) 0.0689 1.0000 Uani . U . . . .
C13 C -0.0403(3) 0.8788(2) -0.1639(8) 0.0712 1.0000 Uani D U . . . .
C14 C -0.1253(4) 0.8921(4) -0.2203(10) 0.0945 1.0000 Uani D U . . . .
C15 C -0.1727(4) 0.9241(4) -0.1274(9) 0.1013 1.0000 Uani D U . . . .
C16 C -0.1376(5) 0.9380(4) 0.0309(10) 0.1102 1.0000 Uani D U . . . .
C17 C -0.0547(5) 0.9195(6) 0.0999(10) 0.1300 1.0000 Uani D U . . . .
C18 C -0.0079(5) 0.8881(5) 0.0019(8) 0.1097 1.0000 Uani D U . . . .
C19 C 0.4399(3) 0.73214(18) 0.3212(5) 0.0422 1.0000 Uani . . . . . .
C20 C 0.5144(3) 0.71215(18) 0.4220(5) 0.0441 1.0000 Uani . . . . . .
N21 N 0.4322(2) 0.79733(16) 0.3412(4) 0.0464 1.0000 Uani . . . . . .
N22 N 0.4980(2) 0.81805(16) 0.4458(4) 0.0487 1.0000 Uani . . . . . .
N23 N 0.5481(2) 0.76681(16) 0.4952(4) 0.0472 1.0000 Uani . . . . . .
C24 C 0.6311(3) 0.7778(2) 0.6031(5) 0.0532 1.0000 Uani . . . . . .
C25 C 0.6991(3) 0.7952(2) 0.5139(5) 0.0481 1.0000 Uani . . . . . .
C26 C 0.6967(3) 0.8542(2) 0.4353(6) 0.0521 1.0000 Uani . . . . . .
C27 C 0.7605(3) 0.8712(2) 0.3570(7) 0.0588 1.0000 Uani . . . . . .
C28 C 0.8284(3) 0.8293(3) 0.3570(6) 0.0618 1.0000 Uani . . . . . .
C29 C 0.8296(3) 0.7703(3) 0.4304(7) 0.0666 1.0000 Uani . . . . . .
C30 C 0.7660(3) 0.7528(2) 0.5079(6) 0.0594 1.0000 Uani . . . . . .
C31 C 0.3297(3) 0.53362(19) 0.0323(6) 0.0502 1.0000 Uani . . . . . .
C32 C 0.4182(3) 0.51576(18) 0.0139(5) 0.0456 1.0000 Uani . . . . . .
C33 C 0.4426(3) 0.5244(2) -0.1307(5) 0.0488 1.0000 Uani . . . . . .
C34 C 0.4764(3) 0.49108(19) 0.1452(5) 0.0491 1.0000 Uani . . . . . .
I2 I 0.573247(18) 0.622215(11) 0.47349(3) 0.0450 1.0000 Uani . . . . . .
I1 I 0.222097(17) 0.879429(11) -0.07505(4) 0.0456 1.0000 Uani . . . . . .
Cl1 Cl 0.34068(7) 0.99164(5) -0.05596(13) 0.0509 1.0000 Uani . . . . . .
H21 H 0.2133 0.6151 -0.0957 0.0582 1.0000 Uiso R . . . . .
H41 H 0.2976 0.7745 0.1521 0.0549 1.0000 Uiso R . . . . .
H61 H 0.4276 0.6097 0.2263 0.0538 1.0000 Uiso R . . . . .
H122 H 0.0492 0.8826 -0.3036 0.0826 1.0000 Uiso R . . . . .
H121 H -0.0243 0.8333 -0.3729 0.0830 1.0000 Uiso R . . . . .
H141 H -0.1516 0.8794 -0.3267 0.1134 1.0000 Uiso R . . . . .
H151 H -0.2281 0.9358 -0.1721 0.1222 1.0000 Uiso R . . . . .
H161 H -0.1702 0.9597 0.0957 0.1303 1.0000 Uiso R . . . . .
H171 H -0.0298 0.9284 0.2095 0.1530 1.0000 Uiso R . . . . .
H181 H 0.0471 0.8719 0.0466 0.1301 1.0000 Uiso R . . . . .
H241 H 0.6243 0.8130 0.6729 0.0637 1.0000 Uiso R . . . . .
H242 H 0.6467 0.7391 0.6656 0.0641 1.0000 Uiso R . . . . .
H261 H 0.6510 0.8810 0.4347 0.0617 1.0000 Uiso R . . . . .
H271 H 0.7588 0.9105 0.3011 0.0699 1.0000 Uiso R . . . . .
H281 H 0.8730 0.8411 0.3085 0.0752 1.0000 Uiso R . . . . .
H291 H 0.8737 0.7426 0.4279 0.0804 1.0000 Uiso R . . . . .
H301 H 0.7669 0.7130 0.5567 0.0720 1.0000 Uiso R . . . . .
H312 H 0.2910 0.5240 -0.0648 0.0609 1.0000 Uiso R . . . . .
H311 H 0.3135 0.5121 0.1223 0.0607 1.0000 Uiso R . . . . .
H331 H 0.4047 0.5412 -0.2179 0.0589 1.0000 Uiso R . . . . .
H341 H 0.4600 0.4850 0.2408 0.0592 1.0000 Uiso R . . . . .
O101 O 0.0981(6) 0.5088(4) 0.0336(10) 0.0884 0.5000 Uani . . . . . .
H1011 H 0.0444 0.5038 0.0156 0.1072 0.5000 Uiso R . . . . .
H1012 H 0.0972 0.5474 -0.0010 0.1072 0.5000 Uiso R . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
C 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
H 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
I -0.4742 1.8119 20.1472 4.3470 18.9949 0.3814 7.5138 27.7660 2.2735 66.8776
4.0712 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
O 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089 0.2508
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 . N1 . C6 . 121.4(4) yes
C2 . N1 . C31 . 119.5(4) yes
C6 . N1 . C31 . 119.0(3) yes
N1 . C2 . C3 . 120.7(4) yes
N1 . C2 . H21 . 119.5 no
C3 . C2 . H21 . 119.8 no
C2 . C3 . C4 . 118.2(4) yes
C2 . C3 . C7 . 118.5(4) yes
C4 . C3 . C7 . 123.4(4) yes
C3 . C4 . C5 . 120.8(4) yes
C3 . C4 . H41 . 121.0 no
C5 . C4 . H41 . 118.2 no
C4 . C5 . C6 . 117.5(4) yes
C4 . C5 . C19 . 119.6(4) yes
C6 . C5 . C19 . 122.9(4) yes
C5 . C6 . N1 . 121.4(4) yes
C5 . C6 . H61 . 119.3 no
N1 . C6 . H61 . 119.3 no
C3 . C7 . C8 . 131.8(4) yes
C3 . C7 . N9 . 119.8(4) yes
C8 . C7 . N9 . 108.4(4) yes
C7 . C8 . N11 . 104.6(4) yes
C7 . C8 . I1 . 131.8(3) yes
N11 . C8 . I1 . 123.4(3) yes
C7 . N9 . N10 . 108.1(4) yes
N9 . N10 . N11 . 107.5(4) yes
C8 . N11 . N10 . 111.3(4) yes
C8 . N11 . C12 . 129.9(4) yes
N10 . N11 . C12 . 118.8(4) yes
N11 . C12 . C13 . 112.0(5) yes
N11 . C12 . H122 . 108.7 no
C13 . C12 . H122 . 108.9 no
N11 . C12 . H121 . 108.5 no
C13 . C12 . H121 . 111.2 no
H122 . C12 . H121 . 107.4 no
C12 . C13 . C14 . 120.2(6) yes
C12 . C13 . C18 . 122.5(5) yes
C14 . C13 . C18 . 117.0(6) yes
C13 . C14 . C15 . 121.4(7) yes
C13 . C14 . H141 . 119.2 no
C15 . C14 . H141 . 119.4 no
C14 . C15 . C16 . 120.0(6) yes
C14 . C15 . H151 . 119.2 no
C16 . C15 . H151 . 120.8 no
C15 . C16 . C17 . 121.2(7) yes
C15 . C16 . H161 . 120.3 no
C17 . C16 . H161 . 118.5 no
C16 . C17 . C18 . 117.4(8) yes
C16 . C17 . H171 . 122.0 no
C18 . C17 . H171 . 120.6 no
C13 . C18 . C17 . 122.1(7) yes
C13 . C18 . H181 . 118.1 no
C17 . C18 . H181 . 119.8 no
C5 . C19 . C20 . 132.9(4) yes
C5 . C19 . N21 . 119.3(3) yes
C20 . C19 . N21 . 107.9(4) yes
C19 . C20 . N23 . 104.3(3) yes
C19 . C20 . I2 . 133.7(3) yes
N23 . C20 . I2 . 122.0(3) yes
C19 . N21 . N22 . 109.2(3) yes
N21 . N22 . N23 . 107.4(3) yes
C20 . N23 . N22 . 111.2(3) yes
C20 . N23 . C24 . 130.0(4) yes
N22 . N23 . C24 . 118.5(3) yes
N23 . C24 . C25 . 112.3(4) yes
N23 . C24 . H241 . 107.6 no
C25 . C24 . H241 . 108.6 no
N23 . C24 . H242 . 108.3 no
C25 . C24 . H242 . 110.2 no
H241 . C24 . H242 . 109.8 no
C24 . C25 . C26 . 120.4(4) yes
C24 . C25 . C30 . 120.9(4) yes
C26 . C25 . C30 . 118.7(4) yes
C25 . C26 . C27 . 120.6(4) yes
C25 . C26 . H261 . 118.4 no
C27 . C26 . H261 . 120.9 no
C26 . C27 . C28 . 119.9(5) yes
C26 . C27 . H271 . 121.2 no
C28 . C27 . H271 . 118.8 no
C27 . C28 . C29 . 119.6(5) yes
C27 . C28 . H281 . 120.5 no
C29 . C28 . H281 . 119.9 no
C28 . C29 . C30 . 120.9(5) yes
C28 . C29 . H291 . 119.1 no
C30 . C29 . H291 . 120.0 no
C25 . C30 . C29 . 120.2(5) yes
C25 . C30 . H301 . 119.1 no
C29 . C30 . H301 . 120.7 no
N1 . C31 . C32 . 112.1(3) yes
N1 . C31 . H312 . 106.6 no
C32 . C31 . H312 . 108.6 no
N1 . C31 . H311 . 105.8 no
C32 . C31 . H311 . 112.5 no
H312 . C31 . H311 . 111.1 no
C31 . C32 . C33 . 120.5(4) yes
C31 . C32 . C34 . 119.6(4) yes
C33 . C32 . C34 . 119.9(4) yes
C32 . C33 . C34 2_665 120.0(4) yes
C32 . C33 . H331 . 120.4 no
C34 2_665 C33 . H331 . 119.6 no
C32 . C34 . C33 2_665 120.2(4) yes
C32 . C34 . H341 . 119.8 no
C33 2_665 C34 . H341 . 120.0 no
C20 . I2 . Cl1 4_645 178.81(11) yes
C8 . I1 . Cl1 . 172.58(13) yes
I1 . Cl1 . I2 4_655 162.74(4) yes
H1011 . O101 . H1012 . 96.3 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
N1 . C2 . 1.342(5) yes
N1 . C6 . 1.339(6) yes
N1 . C31 . 1.497(5) yes
C2 . C3 . 1.381(6) yes
C2 . H21 . 0.925 no
C3 . C4 . 1.394(6) yes
C3 . C7 . 1.462(6) yes
C4 . C5 . 1.394(6) yes
C4 . H41 . 0.923 no
C5 . C6 . 1.382(6) yes
C5 . C19 . 1.452(6) yes
C6 . H61 . 0.938 no
C7 . C8 . 1.376(6) yes
C7 . N9 . 1.371(6) yes
C8 . N11 . 1.345(6) yes
C8 . I1 . 2.096(4) yes
N9 . N10 . 1.321(6) yes
N10 . N11 . 1.340(6) yes
N11 . C12 . 1.467(6) yes
C12 . C13 . 1.510(9) yes
C12 . H122 . 0.977 no
C12 . H121 . 0.982 no
C13 . C14 . 1.376(6) yes
C13 . C18 . 1.414(7) yes
C14 . C15 . 1.377(7) yes
C14 . H141 . 0.955 no
C15 . C16 . 1.381(8) yes
C15 . H151 . 0.923 no
C16 . C17 . 1.391(7) yes
C16 . H161 . 0.950 no
C17 . C18 . 1.394(8) yes
C17 . H171 . 0.955 no
C18 . H181 . 0.948 no
C19 . C20 . 1.383(6) yes
C19 . N21 . 1.371(5) yes
C20 . N23 . 1.351(5) yes
C20 . I2 . 2.094(4) yes
N21 . N22 . 1.305(5) yes
N22 . N23 . 1.345(5) yes
N23 . C24 . 1.470(6) yes
C24 . C25 . 1.497(7) yes
C24 . H241 . 0.962 no
C24 . H242 . 0.967 no
C25 . C26 . 1.391(6) yes
C25 . C30 . 1.397(6) yes
C26 . C27 . 1.378(7) yes
C26 . H261 . 0.920 no
C27 . C28 . 1.392(7) yes
C27 . H271 . 0.941 no
C28 . C29 . 1.371(8) yes
C28 . H281 . 0.930 no
C29 . C30 . 1.374(8) yes
C29 . H291 . 0.915 no
C30 . H301 . 0.921 no
C31 . C32 . 1.506(6) yes
C31 . H312 . 0.947 no
C31 . H311 . 0.969 no
C32 . C33 . 1.380(6) yes
C32 . C34 . 1.397(6) yes
C33 . C34 2_665 1.369(6) yes
C33 . H331 . 0.924 no
C34 . H341 . 0.915 no
I2 . Cl1 4_645 3.0531(11) yes
I1 . Cl1 . 2.9873(11) yes
O101 . H1011 . 0.850 no
O101 . H1012 . 0.850 no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_site_symmetry_D
_geom_hbond_atom_site_label_H
_geom_hbond_site_symmetry_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_angle_DHA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_publ_flag
O101 . H1011 . O101 2_565 179 0.85 2.25 3.102(7) yes
loop_
_oxford_refln_omitted_index_h
_oxford_refln_omitted_index_k
_oxford_refln_omitted_index_l
_oxford_refln_omitted_flag
_oxford_refln_omitted_details
1 2 0 x .
2 1 1 x .
1 1 1 x .
