#------------------------------------------------------------------------------
#$Date: 2022-11-07 07:20:31 +0200 (Mon, 07 Nov 2022) $
#$Revision: 278982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/76/1567659.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_1567659
loop_
_publ_author_name
'Kerckhoffs, Aidan'
'Christensen, Kirsten E.'
'Langton, Matthew J.'
_publ_section_title
;
 Fast relaxing red and near-IR switchable azobenzenes with chalcogen and
 halogen substituents: periodic trends, tuneable thermal half-lives and
 chalcogen bonding.
;
_journal_issue                   39
_journal_name_full               'Chemical science'
_journal_page_first              11551
_journal_page_last               11559
_journal_paper_doi               10.1039/d2sc04601f
_journal_volume                  13
_journal_year                    2022
_chemical_formula_moiety         'C24 H30 F2 N4 O4'
_chemical_formula_sum            'C24 H30 F2 N4 O4'
_chemical_formula_weight         476.52
_chemical_melting_point          ?
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     other
_audit_creation_date             2020-02-24
_audit_creation_method           'CRYSTALS_ver_14.61_build_7453 '
_audit_update_record
;
2022-08-11 deposited with the CCDC.	2022-09-19 downloaded from the CCDC.
;
_cell_angle_alpha                94.868(6)
_cell_angle_beta                 95.841(6)
_cell_angle_gamma                112.726(7)
_cell_formula_units_Z            2
_cell_length_a                   10.1072(7)
_cell_length_b                   11.4012(8)
_cell_length_c                   11.5402(9)
_cell_measurement_reflns_used    3475
_cell_measurement_temperature    150
_cell_measurement_theta_max      76.40
_cell_measurement_theta_min      3.89
_cell_volume                     1208.99(17)
_computing_cell_refinement
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_data_collection       'SuperNova, (Oxford Diffraction, 2010)'
_computing_data_reduction
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_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      150
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device       Area
_diffrn_measurement_device_type  'Oxford Diffraction SuperNova'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'focussing mirrors'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.038
_diffrn_reflns_av_sigmaI/netI    0.0594
_diffrn_reflns_av_unetI/netI     0.060
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            12314
_diffrn_reflns_theta_full        72.521
_diffrn_reflns_theta_max         77.150
_diffrn_reflns_theta_min         3.886
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.841
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 CrysAlisPro (Rigaku Oxford Diffraction, 2017) 
;
_exptl_crystal_colour            clear_intense_orange
_exptl_crystal_density_diffrn    1.309
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       lath
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.33
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9792
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5012
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          0.0003922
_refine_ls_shift/su_mean         0.0000440
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.08P)² + 0.18P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1584
_refine_ls_wR_factor_gt          0.1349
_refine_ls_wR_factor_ref         0.1584
_reflns_limit_h_max              12
_reflns_limit_h_min              -12
_reflns_limit_k_max              14
_reflns_limit_k_min              -14
_reflns_limit_l_max              14
_reflns_limit_l_min              0
_reflns_number_gt                3396
_reflns_number_total             5019
_reflns_threshold_expression     I>2.0σ(I)
_oxford_diffrn_Wilson_B_factor   2.79
_oxford_diffrn_Wilson_scale      0.03
_oxford_refine_ls_r_factor_ref   0.0760
_oxford_refine_ls_scale          6.22(19)
_oxford_reflns_number_all        5016
_oxford_structure_analysis_title 7274
_cod_data_source_file            d2sc04601f2.cif
_cod_data_source_block           10-F2H2-NHBoc
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_chemical_melting_point' value 'not measured' was changed
to '?' -- the value is undefined or not given.

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 

 Adding full bibliography for 1567655--1567664.cif.
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               1567659
_oxford_refine_reflns_threshold_expression_ref I>-3.0\s(I)
_oxford_refine_ls_r_factor_all   0.0764
_oxford_refine_ls_wr_factor_all  0.1593
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
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 0.71611(18) 0.98822(14) 0.95434(16) 0.0337 1.0000 Uani . . . . . .
C2 C 0.5739(2) 0.89260(16) 0.95099(18) 0.0302 1.0000 Uani . . . . . .
C3 C 0.5156(2) 0.83747(17) 1.04743(17) 0.0312 1.0000 Uani . . . . . .
C4 C 0.3769(2) 0.74266(17) 1.03338(17) 0.0308 1.0000 Uani . . . . . .
C5 C 0.29263(19) 0.69944(16) 0.92235(17) 0.0280 1.0000 Uani . . . . . .
C6 C 0.3482(2) 0.75599(19) 0.82667(18) 0.0372 1.0000 Uani . . . . . .
C7 C 0.4862(2) 0.85146(19) 0.84237(19) 0.0381 1.0000 Uani . . . . . .
F8 F 0.53776(16) 0.90459(15) 0.74759(12) 0.0646 1.0000 Uani . . . . . .
C9 C 0.1431(2) 0.59249(17) 0.90866(18) 0.0319 1.0000 Uani . . . . . .
N10 N 0.11084(16) 0.50956(14) 0.79768(15) 0.0307 1.0000 Uani . . . . . .
C11 C -0.0264(2) 0.44332(16) 0.74460(17) 0.0289 1.0000 Uani . . . . . .
O12 O -0.13285(14) 0.45073(13) 0.77996(13) 0.0360 1.0000 Uani . . . . . .
O13 O -0.02715(14) 0.36804(13) 0.64771(14) 0.0370 1.0000 Uani . . . . . .
C14 C -0.1649(2) 0.28779(19) 0.57110(19) 0.0344 1.0000 Uani . . . . . .
C15 C -0.2338(2) 0.3726(2) 0.5212(2) 0.0400 1.0000 Uani . . . . . .
C16 C -0.1145(3) 0.2247(2) 0.4733(2) 0.0468 1.0000 Uani . . . . . .
C17 C -0.2621(2) 0.18768(19) 0.6387(2) 0.0435 1.0000 Uani . . . . . .
N21 N 0.79242(17) 1.01486(14) 1.05359(15) 0.0315 1.0000 Uani . . . . . .
C22 C 0.9339(2) 1.11095(16) 1.05601(17) 0.0296 1.0000 Uani . . . . . .
C23 C 0.9872(2) 1.17100(17) 0.95989(18) 0.0335 1.0000 Uani . . . . . .
C24 C 1.1257(2) 1.26655(17) 0.97249(18) 0.0318 1.0000 Uani . . . . . .
C25 C 1.2150(2) 1.30423(16) 1.08079(17) 0.0288 1.0000 Uani . . . . . .
C26 C 1.1646(2) 1.24354(19) 1.17651(18) 0.0362 1.0000 Uani . . . . . .
C27 C 1.0263(2) 1.14820(18) 1.16192(18) 0.0357 1.0000 Uani . . . . . .
F28 F 0.98062(15) 1.09089(13) 1.25636(12) 0.0572 1.0000 Uani . . . . . .
C29 C 1.3651(2) 1.40905(17) 1.09217(18) 0.0328 1.0000 Uani . . . . . .
N30 N 1.39606(16) 1.50271(14) 1.19612(15) 0.0298 1.0000 Uani . . . . . .
C31 C 1.53388(19) 1.57417(16) 1.24562(17) 0.0286 1.0000 Uani . . . . . .
O32 O 1.63851(14) 1.55368(13) 1.22212(14) 0.0378 1.0000 Uani . . . . . .
O33 O 1.53948(14) 1.67185(13) 1.32265(14) 0.0385 1.0000 Uani . . . . . .
C34 C 1.6749(2) 1.74982(19) 1.4029(2) 0.0386 1.0000 Uani . . . . . .
C35 C 1.7118(3) 1.6652(2) 1.4819(2) 0.0522 1.0000 Uani . . . . . .
C36 C 1.6350(3) 1.8484(3) 1.4708(3) 0.0780 1.0000 Uani . . . . . .
C37 C 1.7974(2) 1.8188(2) 1.3351(2) 0.0444 1.0000 Uani . . . . . .
H31 H 0.5708 0.8660 1.1232 0.0367 1.0000 Uiso R . . . . .
H41 H 0.3392 0.7088 1.0990 0.0380 1.0000 Uiso R . . . . .
H61 H 0.2945 0.7305 0.7515 0.0453 1.0000 Uiso R . . . . .
H91 H 0.1387 0.5433 0.9747 0.0380 1.0000 Uiso R . . . . .
H92 H 0.0727 0.6305 0.9116 0.0372 1.0000 Uiso R . . . . .
H151 H -0.3128 0.3209 0.4599 0.0593 1.0000 Uiso R . . . . .
H152 H -0.2703 0.4102 0.5820 0.0593 1.0000 Uiso R . . . . .
H153 H -0.1617 0.4411 0.4877 0.0605 1.0000 Uiso R . . . . .
H162 H -0.1966 0.1695 0.4157 0.0695 1.0000 Uiso R . . . . .
H161 H -0.0669 0.1725 0.5075 0.0696 1.0000 Uiso R . . . . .
H163 H -0.0445 0.2901 0.4362 0.0700 1.0000 Uiso R . . . . .
H172 H -0.3411 0.1235 0.5849 0.0642 1.0000 Uiso R . . . . .
H171 H -0.2994 0.2248 0.6969 0.0638 1.0000 Uiso R . . . . .
H173 H -0.2066 0.1447 0.6755 0.0651 1.0000 Uiso R . . . . .
H231 H 0.9287 1.1471 0.8846 0.0394 1.0000 Uiso R . . . . .
H241 H 1.1610 1.3084 0.9083 0.0387 1.0000 Uiso R . . . . .
H261 H 1.2232 1.2665 1.2503 0.0438 1.0000 Uiso R . . . . .
H291 H 1.4374 1.3727 1.0975 0.0397 1.0000 Uiso R . . . . .
H292 H 1.3688 1.4509 1.0224 0.0387 1.0000 Uiso R . . . . .
H352 H 1.7914 1.7189 1.5443 0.0782 1.0000 Uiso R . . . . .
H351 H 1.6281 1.6181 1.5165 0.0777 1.0000 Uiso R . . . . .
H353 H 1.7401 1.6050 1.4387 0.0771 1.0000 Uiso R . . . . .
H363 H 1.7180 1.9059 1.5261 0.1157 1.0000 Uiso R . . . . .
H362 H 1.5987 1.8953 1.4181 0.1176 1.0000 Uiso R . . . . .
H361 H 1.5599 1.8018 1.5152 0.1164 1.0000 Uiso R . . . . .
H373 H 1.8736 1.8861 1.3889 0.0669 1.0000 Uiso R . . . . .
H372 H 1.7601 1.8587 1.2748 0.0669 1.0000 Uiso R . . . . .
H371 H 1.8359 1.7602 1.2980 0.0670 1.0000 Uiso R . . . . .
H301 H 1.3301 1.5291 1.2118 0.0364 1.0000 Uiso R . . . . .
H101 H 0.1777 0.4871 0.7745 0.0366 1.0000 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 0.0181 0.0091 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'
F 0.0727 0.0534 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476 0.2776
'International Tables Vol C 4.2.6.8 and 6.1.1.4'
N 0.0311 0.0180 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'
O 0.0492 0.0322 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 . N21 . 113.48(17) yes
N1 . C2 . C3 . 125.51(18) yes
N1 . C2 . C7 . 116.95(17) yes
C3 . C2 . C7 . 117.54(17) yes
C2 . C3 . C4 . 120.57(18) yes
C2 . C3 . H31 . 119.7 no
C4 . C3 . H31 . 119.7 no
C3 . C4 . C5 . 120.79(18) yes
C3 . C4 . H41 . 119.2 no
C5 . C4 . H41 . 120.0 no
C4 . C5 . C6 . 119.02(16) yes
C4 . C5 . C9 . 119.77(17) yes
C6 . C5 . C9 . 121.20(18) yes
C5 . C6 . C7 . 119.45(19) yes
C5 . C6 . H61 . 121.4 no
C7 . C6 . H61 . 119.2 no
C2 . C7 . C6 . 122.56(18) yes
C2 . C7 . F8 . 119.22(17) yes
C6 . C7 . F8 . 118.21(19) yes
C5 . C9 . N10 . 111.18(15) yes
C5 . C9 . H91 . 108.5 no
N10 . C9 . H91 . 110.5 no
C5 . C9 . H92 . 108.4 no
N10 . C9 . H92 . 109.4 no
H91 . C9 . H92 . 108.7 no
C9 . N10 . C11 . 121.34(16) yes
C9 . N10 . H101 . 118.9 no
C11 . N10 . H101 . 117.9 no
N10 . C11 . O12 . 124.63(18) yes
N10 . C11 . O13 . 109.54(16) yes
O12 . C11 . O13 . 125.84(17) yes
C11 . O13 . C14 . 120.44(15) yes
O13 . C14 . C15 . 109.65(16) yes
O13 . C14 . C16 . 102.46(16) yes
C15 . C14 . C16 . 109.76(19) yes
O13 . C14 . C17 . 109.70(17) yes
C15 . C14 . C17 . 113.84(18) yes
C16 . C14 . C17 . 110.83(18) yes
C14 . C15 . H151 . 108.6 no
C14 . C15 . H152 . 110.5 no
H151 . C15 . H152 . 109.6 no
C14 . C15 . H153 . 109.5 no
H151 . C15 . H153 . 109.3 no
H152 . C15 . H153 . 109.3 no
C14 . C16 . H162 . 110.4 no
C14 . C16 . H161 . 108.7 no
H162 . C16 . H161 . 108.9 no
C14 . C16 . H163 . 109.9 no
H162 . C16 . H163 . 110.4 no
H161 . C16 . H163 . 108.5 no
C14 . C17 . H172 . 109.7 no
C14 . C17 . H171 . 112.0 no
H172 . C17 . H171 . 109.6 no
C14 . C17 . H173 . 108.7 no
H172 . C17 . H173 . 107.2 no
H171 . C17 . H173 . 109.5 no
N1 . N21 . C22 . 112.97(16) yes
N21 . C22 . C23 . 125.15(18) yes
N21 . C22 . C27 . 117.50(17) yes
C23 . C22 . C27 . 117.35(17) yes
C22 . C23 . C24 . 120.58(19) yes
C22 . C23 . H231 . 120.6 no
C24 . C23 . H231 . 118.9 no
C23 . C24 . C25 . 120.81(18) yes
C23 . C24 . H241 . 120.7 no
C25 . C24 . H241 . 118.5 no
C24 . C25 . C26 . 119.24(17) yes
C24 . C25 . C29 . 119.69(17) yes
C26 . C25 . C29 . 121.07(18) yes
C25 . C26 . C27 . 119.01(19) yes
C25 . C26 . H261 . 120.8 no
C27 . C26 . H261 . 120.1 no
C22 . C27 . C26 . 122.98(18) yes
C22 . C27 . F28 . 119.43(17) yes
C26 . C27 . F28 . 117.59(19) yes
C25 . C29 . N30 . 111.76(15) yes
C25 . C29 . H291 . 110.2 no
N30 . C29 . H291 . 108.4 no
C25 . C29 . H292 . 106.9 no
N30 . C29 . H292 . 109.6 no
H291 . C29 . H292 . 109.9 no
C29 . N30 . C31 . 120.47(15) yes
C29 . N30 . H301 . 118.5 no
C31 . N30 . H301 . 118.2 no
N30 . C31 . O32 . 124.44(17) yes
N30 . C31 . O33 . 110.44(16) yes
O32 . C31 . O33 . 125.11(17) yes
C31 . O33 . C34 . 120.18(15) yes
O33 . C34 . C35 . 109.01(17) yes
O33 . C34 . C36 . 102.84(17) yes
C35 . C34 . C36 . 111.8(2) yes
O33 . C34 . C37 . 111.35(18) yes
C35 . C34 . C37 . 112.43(19) yes
C36 . C34 . C37 . 109.0(2) yes
C34 . C35 . H352 . 109.2 no
C34 . C35 . H351 . 108.9 no
H352 . C35 . H351 . 109.5 no
C34 . C35 . H353 . 111.3 no
H352 . C35 . H353 . 109.4 no
H351 . C35 . H353 . 108.4 no
C34 . C36 . H363 . 109.6 no
C34 . C36 . H362 . 111.4 no
H363 . C36 . H362 . 111.4 no
C34 . C36 . H361 . 106.8 no
H363 . C36 . H361 . 108.0 no
H362 . C36 . H361 . 109.4 no
C34 . C37 . H373 . 108.3 no
C34 . C37 . H372 . 108.1 no
H373 . C37 . H372 . 108.2 no
C34 . C37 . H371 . 112.1 no
H373 . C37 . H371 . 109.9 no
H372 . C37 . H371 . 110.0 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 . 1.423(2) yes
N1 . N21 . 1.257(3) yes
C2 . C3 . 1.396(3) yes
C2 . C7 . 1.389(3) yes
C3 . C4 . 1.383(2) yes
C3 . H31 . 0.946 no
C4 . C5 . 1.399(3) yes
C4 . H41 . 0.928 no
C5 . C6 . 1.385(3) yes
C5 . C9 . 1.514(2) yes
C6 . C7 . 1.380(3) yes
C6 . H61 . 0.934 no
C7 . F8 . 1.349(2) yes
C9 . N10 . 1.453(2) yes
C9 . H91 . 0.979 no
C9 . H92 . 0.967 no
N10 . C11 . 1.345(2) yes
N10 . H101 . 0.867 no
C11 . O12 . 1.218(2) yes
C11 . O13 . 1.348(2) yes
O13 . C14 . 1.478(2) yes
C14 . C15 . 1.511(3) yes
C14 . C16 . 1.521(3) yes
C14 . C17 . 1.523(3) yes
C15 . H151 . 0.968 no
C15 . H152 . 0.968 no
C15 . H153 . 0.979 no
C16 . H162 . 0.969 no
C16 . H161 . 0.982 no
C16 . H163 . 0.974 no
C17 . H172 . 0.964 no
C17 . H171 . 0.948 no
C17 . H173 . 0.967 no
N21 . C22 . 1.422(2) yes
C22 . C23 . 1.398(3) yes
C22 . C27 . 1.385(3) yes
C23 . C24 . 1.386(2) yes
C23 . H231 . 0.954 no
C24 . C25 . 1.393(3) yes
C24 . H241 . 0.941 no
C25 . C26 . 1.390(3) yes
C25 . C29 . 1.509(2) yes
C26 . C27 . 1.382(3) yes
C26 . H261 . 0.940 no
C27 . F28 . 1.348(2) yes
C29 . N30 . 1.458(2) yes
C29 . H291 . 0.969 no
C29 . H292 . 0.966 no
N30 . C31 . 1.346(2) yes
N30 . H301 . 0.860 no
C31 . O32 . 1.219(2) yes
C31 . O33 . 1.344(2) yes
O33 . C34 . 1.478(2) yes
C34 . C35 . 1.503(3) yes
C34 . C36 . 1.518(3) yes
C34 . C37 . 1.521(3) yes
C35 . H352 . 0.984 no
C35 . H351 . 0.957 no
C35 . H353 . 0.962 no
C36 . H363 . 0.967 no
C36 . H362 . 0.976 no
C36 . H361 . 0.967 no
C37 . H373 . 0.966 no
C37 . H372 . 0.983 no
C37 . H371 . 0.983 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
N30 . H301 . O12 2_677 165 0.86 2.10 2.941(3) yes
N10 . H101 . O32 2_777 161 0.87 2.08 2.914(3) 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
2 3 7 x .
7 0 4 x .
4 3 6 x .
