# Electronic Supplementary Material (ESI) for Photochemical & Photobiological Sciences.
# This journal is © The Royal Society of Chemistry and Owner Societies 2020

####################################################################### 
# 
# 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_exp_269-vs-317
_database_code_depnum_ccdc_archive 'CCDC 1878488'
loop_
_audit_author_name
_audit_author_address
'Krishnan Rangan'
;BITS Pilani-Hyderabad Campus
India
;
_audit_update_record             
;
2018-11-12 deposited with the CCDC.	2020-04-17 downloaded from the CCDC.
;
_audit_creation_date             2018-04-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.03 svn.r3497 for OlexSys, GUI svn.r5486)
;
_shelx_SHELXL_version_number     2016/4
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'Br, C23 H23 N4 O2, H2 O'
_chemical_formula_sum            'C23 H25 Br N4 O3'
_chemical_formula_weight         485.38
_chemical_melting_point          ?
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'
Br Br -0.2901 2.4595 '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'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.2780(3)
_cell_length_b                   10.9501(2)
_cell_length_c                   11.6256(3)
_cell_angle_alpha                87.339(2)
_cell_angle_beta                 68.312(2)
_cell_angle_gamma                88.577(2)
_cell_volume                     1096.27(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9466
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      29.9300
_cell_measurement_theta_min      3.6130
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.908
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86093
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.470
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0214
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.876
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16387
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.876
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.849
_diffrn_reflns_theta_min         3.111
_diffrn_ambient_temperature      93(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.876
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -23.00  86.00   0.50   20.00    --    0.00  19.00  30.00  218
  2  ω    -80.00 -20.00   0.50   20.00    --    0.00 -37.00  90.00  120
  3  ω    -22.00  36.00   0.50   20.00    --    0.00  57.00 -30.00  116
  4  ω     53.00  81.00   0.50   20.00    --    0.00  57.00 -30.00   56
  5  ω     10.00  72.00   0.50   20.00    --    0.00  37.00-150.00  124
  6  ω    -22.00  53.00   0.50   20.00    --    0.00  57.00  90.00  150
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0408786000
_diffrn_orient_matrix_UB_12      0.0099402000
_diffrn_orient_matrix_UB_13      -0.0645619000
_diffrn_orient_matrix_UB_21      0.0713089000
_diffrn_orient_matrix_UB_22      -0.0095800000
_diffrn_orient_matrix_UB_23      0.0085895000
_diffrn_orient_matrix_UB_31      -0.0036729000
_diffrn_orient_matrix_UB_32      -0.0633616000
_diffrn_orient_matrix_UB_33      -0.0087302000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5045
_reflns_number_total             5523
_reflns_odcompleteness_completeness 99.80
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.375
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5523
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0264
_refine_ls_R_factor_gt           0.0224
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0316P)²+0.2832P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0566
_refine_ls_wR_factor_ref         0.0582
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C19(H19A,H19B), C18(H18A,H18B), C17(H17A,H17B)
2.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C11(H11), C21(H21), C7(H7), C9(H9), C6(H6), C4(H4), C10(H10), C3(H3),
 C15(H15), C22(H22), C16(H16), C20(H20), C14(H14)
2.c Idealised Me refined as rotating group:
 C23(H23A,H23B,H23C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.10466(2) 0.23160(2) 0.91868(2) 0.02079(5) Uani 1 1 d . . . . .
O1 O 0.63557(11) 0.67272(9) 0.68719(9) 0.0250(2) Uani 1 1 d . . . . .
O2 O 0.17832(10) 0.57346(8) 0.61361(9) 0.02286(19) Uani 1 1 d . . . . .
O3 O 0.20630(12) 0.95183(10) 0.99876(10) 0.0278(2) Uani 1 1 d . . . . .
N1 N 0.86969(12) 0.76663(9) 0.49453(10) 0.0189(2) Uani 1 1 d . . . . .
H1 H 0.837765 0.740032 0.570502 0.023 Uiso 1 1 calc R . . . .
N4 N -0.47614(13) 0.27250(10) 0.99192(10) 0.0211(2) Uani 1 1 d . . . . .
N3 N -0.29826(12) 0.40941(10) 0.91583(10) 0.0192(2) Uani 1 1 d . . . . .
N2 N 0.99450(14) 0.82947(10) 0.65756(10) 0.0222(2) Uani 1 1 d . . . . .
C8 C 1.01503(15) 0.82423(11) 0.44648(12) 0.0185(2) Uani 1 1 d . . . . .
C13 C 1.07716(15) 0.85915(11) 0.53573(11) 0.0186(2) Uani 1 1 d . . . . .
C11 C 1.29726(15) 0.95110(12) 0.36607(13) 0.0224(2) Uani 1 1 d . . . . .
H11 H 1.389835 0.994114 0.338598 0.027 Uiso 1 1 calc R . . . .
C12 C 1.21876(15) 0.92393(11) 0.49446(12) 0.0198(2) Uani 1 1 d . . . . .
C21 C -0.51807(15) 0.34654(12) 0.90978(11) 0.0209(2) Uani 1 1 d . . . . .
H21 H -0.606316 0.338648 0.890834 0.025 Uiso 1 1 calc R . . . .
C7 C 0.77815(15) 0.75009(11) 0.43224(12) 0.0191(2) Uani 1 1 d . . . . .
H7 H 0.816289 0.770935 0.347932 0.023 Uiso 1 1 calc R . . . .
C2 C 0.62852(14) 0.70352(11) 0.48462(11) 0.0183(2) Uani 1 1 d . . . . .
C1 C 0.56011(15) 0.66689(11) 0.61528(12) 0.0193(2) Uani 1 1 d . . . . .
C9 C 1.09511(15) 0.85006(12) 0.32211(12) 0.0207(2) Uani 1 1 d . . . . .
H9 H 1.055807 0.825350 0.264082 0.025 Uiso 1 1 calc R . . . .
C19 C -0.15672(15) 0.47979(12) 0.89318(13) 0.0226(3) Uani 1 1 d . . . . .
H19A H -0.094675 0.437904 0.934345 0.027 Uiso 1 1 calc R . . . .
H19B H -0.185050 0.559551 0.928291 0.027 Uiso 1 1 calc R . . . .
C6 C 0.40397(15) 0.62371(11) 0.65914(12) 0.0208(2) Uani 1 1 d . . . . .
H6 H 0.354743 0.601006 0.742455 0.025 Uiso 1 1 calc R . . . .
C4 C 0.39353(15) 0.65147(12) 0.45195(12) 0.0211(2) Uani 1 1 d . . . . .
H4 H 0.338057 0.645796 0.400191 0.025 Uiso 1 1 calc R . . . .
C10 C 1.23655(15) 0.91390(12) 0.28261(12) 0.0223(2) Uani 1 1 d . . . . .
H10 H 1.289431 0.931008 0.198497 0.027 Uiso 1 1 calc R . . . .
C5 C 0.32557(14) 0.61528(11) 0.57985(12) 0.0194(2) Uani 1 1 d . . . . .
C3 C 0.54081(15) 0.69438(12) 0.40713(12) 0.0211(2) Uani 1 1 d . . . . .
H3 H 0.585738 0.718432 0.323799 0.025 Uiso 1 1 calc R . . . .
C18 C -0.06080(15) 0.49584(12) 0.75539(13) 0.0235(3) Uani 1 1 d . . . . .
H18A H -0.051288 0.418545 0.715585 0.028 Uiso 1 1 calc R . . . .
H18B H -0.110673 0.554535 0.716763 0.028 Uiso 1 1 calc R . . . .
C15 C 1.19160(18) 0.92853(13) 0.70815(13) 0.0281(3) Uani 1 1 d . . . . .
H15 H 1.226660 0.950402 0.769591 0.034 Uiso 1 1 calc R . . . .
C22 C -0.40708(15) 0.43288(12) 0.86176(12) 0.0206(2) Uani 1 1 d . . . . .
H22 H -0.404502 0.495362 0.804070 0.025 Uiso 1 1 calc R . . . .
C16 C 1.05198(18) 0.86407(13) 0.73893(13) 0.0265(3) Uani 1 1 d . . . . .
H16 H 0.996635 0.844619 0.822188 0.032 Uiso 1 1 calc R . . . .
C17 C 0.09839(15) 0.54113(12) 0.74139(13) 0.0231(3) Uani 1 1 d . . . . .
H17A H 0.088486 0.611631 0.791382 0.028 Uiso 1 1 calc R . . . .
H17B H 0.154905 0.477464 0.768224 0.028 Uiso 1 1 calc R . . . .
C20 C -0.34292(15) 0.31230(12) 0.99359(12) 0.0220(2) Uani 1 1 d . . . . .
H20 H -0.289604 0.278046 1.041157 0.026 Uiso 1 1 calc R . . . .
C14 C 1.27474(16) 0.95840(12) 0.58626(13) 0.0250(3) Uani 1 1 d . . . . .
H14 H 1.367224 1.000978 0.563839 0.030 Uiso 1 1 calc R . . . .
C23 C -0.56585(18) 0.16950(13) 1.06850(14) 0.0291(3) Uani 1 1 d . . . . .
H23A H -0.635872 0.198643 1.146143 0.044 Uiso 1 1 calc GR . . . .
H23B H -0.496333 0.109944 1.083297 0.044 Uiso 1 1 calc GR . . . .
H23C H -0.623898 0.132697 1.026063 0.044 Uiso 1 1 calc GR . . . .
H3A H 0.183(3) 1.024(2) 0.976(2) 0.050(6) Uiso 1 1 d . . . . .
H3B H 0.121(3) 0.910(2) 1.024(2) 0.048(6) Uiso 1 1 d . . . . .


_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 C1 1.2779(16) . ?
O2 C5 1.3595(15) . ?
O2 C17 1.4255(16) . ?
O3 H3A 0.87(2) . ?
O3 H3B 0.87(2) . ?
N1 H1 0.8600 . ?
N1 C8 1.4075(16) . ?
N1 C7 1.3241(17) . ?
N4 C21 1.3811(17) . ?
N4 C20 1.3279(17) . ?
N4 C23 1.4708(17) . ?
N3 C19 1.4709(16) . ?
N3 C22 1.3862(16) . ?
N3 C20 1.3325(17) . ?
N2 C13 1.3663(16) . ?
N2 C16 1.3186(18) . ?
C8 C13 1.4300(18) . ?
C8 C9 1.3788(17) . ?
C13 C12 1.4171(18) . ?
C11 H11 0.9300 . ?
C11 C12 1.4188(18) . ?
C11 C10 1.3699(19) . ?
C12 C14 1.4171(18) . ?
C21 H21 0.9300 . ?
C21 C22 1.3566(18) . ?
C7 H7 0.9300 . ?
C7 C2 1.3927(17) . ?
C2 C1 1.4541(17) . ?
C2 C3 1.4276(18) . ?
C1 C6 1.4311(17) . ?
C9 H9 0.9300 . ?
C9 C10 1.4114(18) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C18 1.5221(19) . ?
C6 H6 0.9300 . ?
C6 C5 1.3762(18) . ?
C4 H4 0.9300 . ?
C4 C5 1.4249(18) . ?
C4 C3 1.3573(18) . ?
C10 H10 0.9300 . ?
C3 H3 0.9300 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C17 1.5182(18) . ?
C15 H15 0.9300 . ?
C15 C16 1.408(2) . ?
C15 C14 1.368(2) . ?
C22 H22 0.9300 . ?
C16 H16 0.9300 . ?
C17 H17A 0.9700 . ?
C17 H17B 0.9700 . ?
C20 H20 0.9300 . ?
C14 H14 0.9300 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?

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
C5 O2 C17 117.11(10) . . ?
H3A O3 H3B 107(2) . . ?
C8 N1 H1 117.4 . . ?
C7 N1 H1 117.4 . . ?
C7 N1 C8 125.28(11) . . ?
C21 N4 C23 126.12(11) . . ?
C20 N4 C21 108.53(11) . . ?
C20 N4 C23 125.31(12) . . ?
C22 N3 C19 126.25(11) . . ?
C20 N3 C19 124.85(11) . . ?
C20 N3 C22 108.90(11) . . ?
C16 N2 C13 117.00(12) . . ?
N1 C8 C13 115.90(11) . . ?
C9 C8 N1 124.01(12) . . ?
C9 C8 C13 120.07(12) . . ?
N2 C13 C8 117.71(12) . . ?
N2 C13 C12 123.34(12) . . ?
C12 C13 C8 118.94(11) . . ?
C12 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
C10 C11 C12 119.93(12) . . ?
C13 C12 C11 119.73(12) . . ?
C14 C12 C13 117.02(12) . . ?
C14 C12 C11 123.25(12) . . ?
N4 C21 H21 126.2 . . ?
C22 C21 N4 107.53(11) . . ?
C22 C21 H21 126.2 . . ?
N1 C7 H7 117.8 . . ?
N1 C7 C2 124.33(12) . . ?
C2 C7 H7 117.8 . . ?
C7 C2 C1 121.67(12) . . ?
C7 C2 C3 118.33(11) . . ?
C3 C2 C1 120.00(11) . . ?
O1 C1 C2 121.75(11) . . ?
O1 C1 C6 121.71(11) . . ?
C6 C1 C2 116.54(11) . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.19(12) . . ?
C10 C9 H9 119.9 . . ?
N3 C19 H19A 109.3 . . ?
N3 C19 H19B 109.3 . . ?
N3 C19 C18 111.63(11) . . ?
H19A C19 H19B 108.0 . . ?
C18 C19 H19A 109.3 . . ?
C18 C19 H19B 109.3 . . ?
C1 C6 H6 119.5 . . ?
C5 C6 C1 120.98(12) . . ?
C5 C6 H6 119.5 . . ?
C5 C4 H4 120.6 . . ?
C3 C4 H4 120.6 . . ?
C3 C4 C5 118.72(12) . . ?
C11 C10 C9 121.12(12) . . ?
C11 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
O2 C5 C6 124.64(12) . . ?
O2 C5 C4 113.30(11) . . ?
C6 C5 C4 122.06(12) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 C2 121.68(12) . . ?
C4 C3 H3 119.2 . . ?
C19 C18 H18A 110.1 . . ?
C19 C18 H18B 110.1 . . ?
H18A C18 H18B 108.4 . . ?
C17 C18 C19 107.99(11) . . ?
C17 C18 H18A 110.1 . . ?
C17 C18 H18B 110.1 . . ?
C16 C15 H15 120.6 . . ?
C14 C15 H15 120.6 . . ?
C14 C15 C16 118.83(13) . . ?
N3 C22 H22 126.8 . . ?
C21 C22 N3 106.31(11) . . ?
C21 C22 H22 126.8 . . ?
N2 C16 C15 124.36(13) . . ?
N2 C16 H16 117.8 . . ?
C15 C16 H16 117.8 . . ?
O2 C17 C18 107.27(11) . . ?
O2 C17 H17A 110.3 . . ?
O2 C17 H17B 110.3 . . ?
C18 C17 H17A 110.3 . . ?
C18 C17 H17B 110.3 . . ?
H17A C17 H17B 108.5 . . ?
N4 C20 N3 108.72(11) . . ?
N4 C20 H20 125.6 . . ?
N3 C20 H20 125.6 . . ?
C12 C14 H14 120.3 . . ?
C15 C14 C12 119.45(13) . . ?
C15 C14 H14 120.3 . . ?
N4 C23 H23A 109.5 . . ?
N4 C23 H23B 109.5 . . ?
N4 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N1 H1 O1 0.86 2.00 2.6634(14) 133.2 .
C22 H22 O1_$1 0.93 2.27 3.1837(16) 165.6 1_455

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.113
_oxdiff_exptl_absorpt_empirical_full_min 0.931
