# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_57
_database_code_depnum_ccdc_archive 'CCDC 1851038'
_audit_update_record             
;
2018-06-22 deposited with the CCDC.
2019-02-04 downloaded from the CCDC.
;
#============================================================================== 
_audit_creation_date             2018-04-27
_audit_creation_method           CRYSTALS_ver_14.61

_oxford_structure_analysis_title 001djd18
_chemical_name_systematic        .
_chemical_melting_point          'not measured'


_cell_length_a                   9.8225(2)
_cell_length_b                   10.4555(2)
_cell_length_c                   19.9670(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2050.59(4)

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

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'
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'


_cell_formula_units_Z            4

# Given Formula = C23 H29 N2 O1 
# Dc =      1.13 Fooo =    760.00 Mu =      5.34 M =    349.50
# Found Formula = C23 H30 N2 O1 
# Dc =      1.14 FOOO =    760.00 Mu =      5.34 M =    350.50

_chemical_formula_sum            'C23 H30 N2 O1'
_chemical_formula_moiety         'C23 H30 N2 O1'
_chemical_compound_source        .
_chemical_formula_weight         350.50


_cell_measurement_reflns_used    6299
_cell_measurement_theta_min      4
_cell_measurement_theta_max      76
_cell_measurement_temperature    150

_exptl_crystal_description       plate
_exptl_crystal_colour            clear_pale_colourless
_exptl_crystal_size_min          0.050
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_max          0.200

_exptl_crystal_density_diffrn    1.135
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    'not measured'
# Non-dispersive F(000): 
_exptl_crystal_F_000             760
_exptl_absorpt_coefficient_mu    0.534

# Sheldrick geometric approximatio 0.92 0.97 
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_T_max  0.97
_diffrn_measurement_device_type  Unknown
_diffrn_measurement_device       Serial
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_measurement_method       ω

# If a reference occurs more than once, delete the author 
# and date from subsequent references. 
_computing_data_collection       'USER DEFINED DATA COLLECTION'
_computing_cell_refinement       'USER DEFINED CELL REFINEMENT'
_computing_data_reduction        'USER DEFINED DATA REDUCTION'
_computing_structure_solution    'Superflip (Palatinus & Chapuis, 2007)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'

_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_diffrn_standards_decay_%        .

_diffrn_ambient_temperature      150
_diffrn_reflns_number            14910
_reflns_number_total             4230
_diffrn_reflns_av_R_equivalents  0.032
# Number of reflections without Friedels Law is 4230 
# Number of reflections with Friedels Law is 2433 
# Theoretical number of reflections is about 2147 


_diffrn_reflns_theta_min         4.429
_diffrn_reflns_theta_max         76.223
_diffrn_measured_fraction_theta_max 0.993

_diffrn_reflns_theta_full        74.699
_diffrn_measured_fraction_theta_full 0.999


_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_reflns_limit_h_min              -12
_reflns_limit_h_max              12
_reflns_limit_k_min              0
_reflns_limit_k_max              13
_reflns_limit_l_min              0
_reflns_limit_l_max              25

_oxford_diffrn_Wilson_B_factor   2.38
_oxford_diffrn_Wilson_scale      0.03

_atom_sites_solution_primary     Other #heavy,direct,difmap,geom,iterative
# _atom_sites_solution_secondary  difmap
_atom_sites_solution_hydrogens   difmap

_refine_diff_density_min         -0.16
_refine_diff_density_max         0.22


# The current dictionary definitions do not cover the 
# situation where the reflections used for refinement were 
# selected by a user-defined sigma threshold 


# The values actually used during refinement 
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_refine_ls_number_reflns         4230
_refine_ls_number_restraints     116
_refine_ls_number_parameters     326
_oxford_refine_ls_R_factor_ref   0.0368
_refine_ls_wR_factor_ref         0.0866
_refine_ls_goodness_of_fit_ref   1.0257
_refine_ls_shift/su_max          0.0024899
_refine_ls_shift/su_mean         0.0000900


# The values computed with all filters except I/sigma 
_oxford_reflns_number_all        4230
_refine_ls_R_factor_all          0.0368
_refine_ls_wR_factor_all         0.0866

# The values computed with a 2 sigma cutoff - a la SHELX 
_reflns_threshold_expression     I>2.0σ(I)
_reflns_number_gt                3970
_refine_ls_R_factor_gt           0.0339
_refine_ls_wR_factor_gt          0.0840

_refine_ls_abs_structure_Flack   -0.1(2)
_refine_ls_abs_structure_details 'Flack (1983), 1797 Friedel-pairs'
# choose from: rm (reference molecule of known chirality), 
# ad (anomolous dispersion - Flack), rmad (rm and ad), 
# syn (from synthesis), unk (unknown) or . (not applicable). 
_chemical_absolute_configuration ad


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_hydrogen_treatment    refxyz #undef, noref, refall,
# refxyz, refU, constr or mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 Method= Modified Sheldrick 
 w=1/[σ²(F²) + ( 0.05P)² + 0.23P] 
 ,where P=(max(Fo²,0) + 2Fc²)/3 
;

# Uequiv = arithmetic mean of Ui i.e. Ueqiv = (U1+U2+U3)/3

# Replace last . with number of unfound hydrogen atoms attached to an atom.

# ..._refinement_flags_... 
# . no refinement constraints           S special position constraint on site
# G rigid group refinement of site      R riding atom
# D distance or angle restraint on site T thermal displacement constraints
# U Uiso or Uij restraint (rigid bond)  P partial occupancy constraint


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
O1 O 0.55863(10) 0.71205(9) 0.12116(5) 0.0267 1.0000 Uani D . . . . .
C2 C 0.66151(13) 0.66429(12) 0.16161(6) 0.0226 1.0000 Uani . . . . . .
C3 C 0.63803(13) 0.66447(12) 0.23115(6) 0.0232 1.0000 Uani D . . . . .
N4 N 0.51814(12) 0.72377(11) 0.25275(6) 0.0260 1.0000 Uani D . . . . .
C5 C 0.46820(13) 0.71885(13) 0.32076(6) 0.0237 1.0000 Uani D . . . . .
C6 C 0.55979(13) 0.79025(13) 0.37023(6) 0.0246 1.0000 Uani D . . . . .
C7 C 0.57439(17) 0.74953(14) 0.43579(7) 0.0341 1.0000 Uani D . . . . .
C8 C 0.65072(19) 0.82017(16) 0.48085(8) 0.0407 1.0000 Uani D . . . . .
C9 C 0.71185(16) 0.93328(17) 0.46097(9) 0.0398 1.0000 Uani D . . . . .
C10 C 0.69610(17) 0.97499(17) 0.39605(9) 0.0423 1.0000 Uani D . . . . .
C11 C 0.62029(15) 0.90409(15) 0.35032(8) 0.0340 1.0000 Uani D . . . . .
C12 C 0.32581(14) 0.78013(15) 0.32152(7) 0.0305 1.0000 Uani D . . . . .
C13 C 0.45210(14) 0.58253(13) 0.34284(7) 0.0284 1.0000 Uani . . . . . .
N14 N 0.43674(16) 0.47912(13) 0.35851(7) 0.0411 1.0000 Uani . . . . . .
C15 C 0.73361(14) 0.61070(13) 0.27402(6) 0.0243 1.0000 Uani D . . . . .
C16 C 0.85372(13) 0.55786(12) 0.24892(7) 0.0234 1.0000 Uani D . . . . .
C17 C 0.87559(13) 0.56087(13) 0.18025(6) 0.0232 1.0000 Uani D . . . . .
C18 C 0.78071(13) 0.61308(12) 0.13497(6) 0.0226 1.0000 Uani D . . . . .
C19 C 0.80627(14) 0.61271(14) 0.05885(6) 0.0265 1.0000 Uani D . . . . .
C20 C 0.80103(17) 0.74954(15) 0.03052(7) 0.0338 1.0000 Uani D . . . . .
C21 C 0.94713(17) 0.55839(16) 0.04193(7) 0.0351 1.0000 Uani D . . . . .
C22 C 0.69855(17) 0.52962(15) 0.02380(7) 0.0339 1.0000 Uani D . . . . .
C23 C 0.95422(14) 0.49637(14) 0.29858(7) 0.0286 1.0000 Uani D . . . . .
C24 C 0.88839(18) 0.37784(17) 0.33022(8) 0.0394 1.0000 Uani D . . . . .
C25 C 0.98911(15) 0.59238(16) 0.35432(8) 0.0346 1.0000 Uani D . . . . .
C26 C 1.08755(16) 0.45599(19) 0.26463(8) 0.0413 1.0000 Uani D . . . . .
H71 H 0.5289(12) 0.6752(13) 0.4501(7) 0.0418 1.0000 Uiso D . . . . .
H81 H 0.6598(12) 0.7925(14) 0.5257(7) 0.0485 1.0000 Uiso D . . . . .
H91 H 0.7640(12) 0.9800(14) 0.4915(7) 0.0478 1.0000 Uiso D . . . . .
H101 H 0.7387(12) 1.0516(14) 0.3827(8) 0.0524 1.0000 Uiso D . . . . .
H111 H 0.6097(11) 0.9325(13) 0.3057(7) 0.0409 1.0000 Uiso D . . . . .
H121 H 0.2902(16) 0.7788(17) 0.3669(7) 0.0443 1.0000 Uiso D . . . . .
H122 H 0.3384(17) 0.8682(15) 0.3063(9) 0.0454 1.0000 Uiso D . . . . .
H123 H 0.2658(16) 0.7344(17) 0.2912(8) 0.0442 1.0000 Uiso D . . . . .
H151 H 0.7187(13) 0.6116(10) 0.3202(7) 0.0268 1.0000 Uiso D . . . . .
H171 H 0.9586(13) 0.5274(9) 0.1637(7) 0.0276 1.0000 Uiso D . . . . .
H203 H 0.8257(18) 0.7473(18) -0.0165(8) 0.0490 1.0000 Uiso D . . . . .
H202 H 0.8650(17) 0.8026(16) 0.0542(8) 0.0508 1.0000 Uiso D . . . . .
H201 H 0.7115(16) 0.7843(17) 0.0340(9) 0.0499 1.0000 Uiso D . . . . .
H212 H 0.9595(18) 0.5607(18) -0.0062(8) 0.0497 1.0000 Uiso D . . . . .
H211 H 1.0184(16) 0.6110(17) 0.0624(9) 0.0508 1.0000 Uiso D . . . . .
H213 H 0.9559(18) 0.4711(15) 0.0575(9) 0.0512 1.0000 Uiso D . . . . .
H222 H 0.7138(18) 0.5301(18) -0.0233(8) 0.0493 1.0000 Uiso D . . . . .
H221 H 0.6073(16) 0.5596(17) 0.0328(9) 0.0495 1.0000 Uiso D . . . . .
H223 H 0.7043(18) 0.4421(15) 0.0399(9) 0.0509 1.0000 Uiso D . . . . .
H242 H 0.9448(18) 0.3458(18) 0.3651(9) 0.0577 1.0000 Uiso D . . . . .
H241 H 0.7992(16) 0.3996(18) 0.3485(10) 0.0575 1.0000 Uiso D . . . . .
H243 H 0.8778(19) 0.3137(17) 0.2969(9) 0.0589 1.0000 Uiso D . . . . .
H253 H 1.0560(17) 0.5549(17) 0.3841(9) 0.0507 1.0000 Uiso D . . . . .
H252 H 1.0264(18) 0.6696(16) 0.3348(9) 0.0503 1.0000 Uiso D . . . . .
H251 H 0.9107(16) 0.6167(18) 0.3815(9) 0.0511 1.0000 Uiso D . . . . .
H263 H 1.1487(18) 0.4224(19) 0.2972(9) 0.0616 1.0000 Uiso D . . . . .
H262 H 1.1326(18) 0.5281(17) 0.2425(10) 0.0609 1.0000 Uiso D . . . . .
H261 H 1.0688(18) 0.3918(17) 0.2309(9) 0.0605 1.0000 Uiso D . . . . .
H41 H 0.4576(14) 0.7276(17) 0.2216(7) 0.0292 1.0000 Uiso D . . . . .
H11 H 0.558(2) 0.7916(14) 0.1248(10) 0.0407 1.0000 Uiso D . . . . .

_refine_ls_extinction_method     None
_oxford_refine_ls_scale          6.28(12)
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
O1 . C2 . 1.3866(16) yes
O1 . H11 . 0.835(15) no
C2 . C3 . 1.4077(18) yes
C2 . C18 . 1.3930(18) yes
C3 . N4 . 1.3990(17) yes
C3 . C15 . 1.3893(18) yes
N4 . C5 . 1.4447(16) yes
N4 . H41 . 0.861(13) no
C5 . C6 . 1.5304(18) yes
C5 . C12 . 1.5385(18) yes
C5 . C13 . 1.5003(18) yes
C6 . C7 . 1.3841(19) yes
C6 . C11 . 1.388(2) yes
C7 . C8 . 1.385(2) yes
C7 . H71 . 0.941(15) no
C8 . C9 . 1.384(3) yes
C8 . H81 . 0.946(15) no
C9 . C10 . 1.376(3) yes
C9 . H91 . 0.934(15) no
C10 . C11 . 1.392(2) yes
C10 . H101 . 0.942(15) no
C11 . H111 . 0.944(14) no
C12 . H121 . 0.972(14) no
C12 . H122 . 0.978(15) no
C12 . H123 . 0.970(14) no
C13 . N14 . 1.136(2) yes
C15 . C16 . 1.3958(18) yes
C15 . H151 . 0.933(13) no
C16 . C17 . 1.3882(18) yes
C16 . C23 . 1.5398(18) yes
C17 . C18 . 1.4086(18) yes
C17 . H171 . 0.948(13) no
C18 . C19 . 1.5405(17) yes
C19 . C20 . 1.539(2) yes
C19 . C21 . 1.533(2) yes
C19 . C22 . 1.538(2) yes
C20 . H203 . 0.970(15) no
C20 . H202 . 0.962(15) no
C20 . H201 . 0.954(15) no
C21 . H212 . 0.968(15) no
C21 . H211 . 0.980(15) no
C21 . H213 . 0.968(15) no
C22 . H222 . 0.953(15) no
C22 . H221 . 0.966(15) no
C22 . H223 . 0.971(15) no
C23 . C24 . 1.534(2) yes
C23 . C25 . 1.537(2) yes
C23 . C26 . 1.534(2) yes
C24 . H242 . 0.952(15) no
C24 . H241 . 0.976(15) no
C24 . H243 . 0.951(16) no
C25 . H253 . 0.969(15) no
C25 . H252 . 0.969(15) no
C25 . H251 . 0.976(15) no
C26 . H263 . 0.953(16) no
C26 . H262 . 0.980(16) no
C26 . H261 . 0.969(16) no
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 . O1 . H11 . 108.3(14) no
O1 . C2 . C3 . 117.05(11) yes
O1 . C2 . C18 . 121.91(11) yes
C3 . C2 . C18 . 120.99(11) yes
C2 . C3 . N4 . 116.27(11) yes
C2 . C3 . C15 . 119.78(12) yes
N4 . C3 . C15 . 123.93(12) yes
C3 . N4 . C5 . 124.04(11) yes
C3 . N4 . H41 . 112.3(9) no
C5 . N4 . H41 . 116.5(9) no
N4 . C5 . C6 . 112.94(11) yes
N4 . C5 . C12 . 107.65(11) yes
C6 . C5 . C12 . 108.96(11) yes
N4 . C5 . C13 . 110.23(11) yes
C6 . C5 . C13 . 109.61(11) yes
C12 . C5 . C13 . 107.27(11) yes
C5 . C6 . C7 . 121.42(12) yes
C5 . C6 . C11 . 119.01(12) yes
C7 . C6 . C11 . 119.35(13) yes
C6 . C7 . C8 . 120.44(14) yes
C6 . C7 . H71 . 119.5(9) no
C8 . C7 . H71 . 120.0(9) no
C7 . C8 . C9 . 120.28(15) yes
C7 . C8 . H81 . 120.2(10) no
C9 . C8 . H81 . 119.5(10) no
C8 . C9 . C10 . 119.47(15) yes
C8 . C9 . H91 . 119.9(10) no
C10 . C9 . H91 . 120.7(10) no
C9 . C10 . C11 . 120.61(15) yes
C9 . C10 . H101 . 119.0(10) no
C11 . C10 . H101 . 120.4(10) no
C10 . C11 . C6 . 119.85(14) yes
C10 . C11 . H111 . 120.7(9) no
C6 . C11 . H111 . 119.5(9) no
C5 . C12 . H121 . 109.3(10) no
C5 . C12 . H122 . 105.9(10) no
H121 . C12 . H122 . 110.4(13) no
C5 . C12 . H123 . 109.9(10) no
H121 . C12 . H123 . 110.8(12) no
H122 . C12 . H123 . 110.3(12) no
C5 . C13 . N14 . 178.10(15) yes
C3 . C15 . C16 . 120.67(12) yes
C3 . C15 . H151 . 119.9(8) no
C16 . C15 . H151 . 119.4(8) no
C15 . C16 . C17 . 118.46(12) yes
C15 . C16 . C23 . 118.42(11) yes
C17 . C16 . C23 . 123.11(11) yes
C16 . C17 . C18 . 122.71(12) yes
C16 . C17 . H171 . 118.0(8) no
C18 . C17 . H171 . 119.2(8) no
C17 . C18 . C2 . 117.39(11) yes
C17 . C18 . C19 . 121.63(12) yes
C2 . C18 . C19 . 120.98(11) yes
C18 . C19 . C20 . 110.78(11) yes
C18 . C19 . C21 . 111.43(11) yes
C20 . C19 . C21 . 107.07(12) yes
C18 . C19 . C22 . 109.77(11) yes
C20 . C19 . C22 . 109.56(12) yes
C21 . C19 . C22 . 108.14(12) yes
C19 . C20 . H203 . 109.0(11) no
C19 . C20 . H202 . 109.5(11) no
H203 . C20 . H202 . 109.0(13) no
C19 . C20 . H201 . 111.0(11) no
H203 . C20 . H201 . 108.1(13) no
H202 . C20 . H201 . 110.3(13) no
C19 . C21 . H212 . 108.8(10) no
C19 . C21 . H211 . 110.2(10) no
H212 . C21 . H211 . 108.1(13) no
C19 . C21 . H213 . 111.0(10) no
H212 . C21 . H213 . 109.3(13) no
H211 . C21 . H213 . 109.4(13) no
C19 . C22 . H222 . 109.8(11) no
C19 . C22 . H221 . 111.7(11) no
H222 . C22 . H221 . 109.1(13) no
C19 . C22 . H223 . 110.0(10) no
H222 . C22 . H223 . 108.8(13) no
H221 . C22 . H223 . 107.4(13) no
C16 . C23 . C24 . 109.40(11) yes
C16 . C23 . C25 . 109.66(11) yes
C24 . C23 . C25 . 108.87(12) yes
C16 . C23 . C26 . 112.19(11) yes
C24 . C23 . C26 . 108.63(13) yes
C25 . C23 . C26 . 108.02(12) yes
C23 . C24 . H242 . 109.9(11) no
C23 . C24 . H241 . 110.2(11) no
H242 . C24 . H241 . 109.3(13) no
C23 . C24 . H243 . 109.1(11) no
H242 . C24 . H243 . 109.2(13) no
H241 . C24 . H243 . 109.1(13) no
C23 . C25 . H253 . 109.3(11) no
C23 . C25 . H252 . 109.7(10) no
H253 . C25 . H252 . 109.1(13) no
C23 . C25 . H251 . 113.4(10) no
H253 . C25 . H251 . 107.4(13) no
H252 . C25 . H251 . 107.8(13) no
C23 . C26 . H263 . 109.8(11) no
C23 . C26 . H262 . 111.9(11) no
H263 . C26 . H262 . 107.9(13) no
C23 . C26 . H261 . 109.6(11) no
H263 . C26 . H261 . 109.8(13) no
H262 . C26 . H261 . 107.8(13) 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
C20 . H201 . O1 . 120.4(13) 0.954 2.420 3.016(2) yes
C22 . H221 . O1 . 122.1(13) 0.966 2.426 3.051(2) yes
O1 . H11 . N14 4_655 174.9(19) 0.835 1.989 2.822(2) yes


