# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_BG13m
_database_code_depnum_ccdc_archive 'CCDC 1967145'
loop_
_audit_author_name
_audit_author_address
'Sridhar Balasubramanian'
;CSIR Indian Institute of Chemical Technology
India
;
_audit_update_record             
;
2019-11-21 deposited with the CCDC.	2021-08-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H17 Cl N2 O4'
_chemical_formula_sum            'C21 H17 Cl N2 O4'
_chemical_formula_weight         396.82

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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   27.3068(11)
_cell_length_b                   7.9003(3)
_cell_length_c                   18.7137(8)
_cell_angle_alpha                90
_cell_angle_beta                 108.0280(10)
_cell_angle_gamma                90
_cell_volume                     3838.9(3)
_cell_formula_units_Z            8
_cell_measurement_temperature    294(2)
_cell_measurement_reflns_used    8062
_cell_measurement_theta_min      2.34
_cell_measurement_theta_max      26.77

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.373
_exptl_crystal_F_000             1648
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    0.229
_shelx_estimated_absorpt_T_min   0.953
_shelx_estimated_absorpt_T_max   0.973
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.94
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_process_details   'SADABS; Bruker,2001'

_diffrn_ambient_temperature      294(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            18454
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_av_R_equivalents  0.0236
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         2.289
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             3396
_reflns_number_gt                2932
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.
;

_computing_data_collection       'SMART (Bruker, 2001)'
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXL2014 (Sheldrick, 2015)'
_computing_publication_material  'SHELXL2014 (Sheldrick, 2015)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0861P)²+9.2499P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3396
_refine_ls_number_parameters     227
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.0890
_refine_ls_R_factor_gt           0.0808
_refine_ls_wR_factor_ref         0.2161
_refine_ls_wR_factor_gt          0.2084
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.113
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.16824(13) 0.7506(5) 1.15551(19) 0.0603(9) Uani 1 1 d . . . . .
C2 C 0.19951(16) 0.6512(6) 1.2136(2) 0.0792(12) Uani 1 1 d . . . . .
H2 H 0.209110 0.543992 1.202324 0.095 Uiso 1 1 calc R U . . .
C3 C 0.21657(19) 0.7065(8) 1.2868(2) 0.0941(14) Uani 1 1 d . . . . .
H3 H 0.237492 0.637333 1.324075 0.113 Uiso 1 1 calc R U . . .
C4 C 0.2027(2) 0.8638(8) 1.3047(3) 0.0939(14) Uani 1 1 d . . . . .
H4 H 0.214047 0.901186 1.354289 0.113 Uiso 1 1 calc R U . . .
C5 C 0.17226(18) 0.9654(6) 1.2500(3) 0.0824(12) Uani 1 1 d . . . . .
H5 H 0.162468 1.071462 1.262316 0.099 Uiso 1 1 calc R U . . .
C6 C 0.15577(14) 0.9106(5) 1.1755(2) 0.0661(9) Uani 1 1 d . . . . .
C7 C 0.15320(12) 0.6778(4) 1.07849(19) 0.0544(8) Uani 1 1 d . . . . .
C8 C 0.14413(12) 0.6424(4) 0.94935(18) 0.0541(8) Uani 1 1 d . . . . .
C9 C 0.19660(13) 0.6472(4) 0.93643(17) 0.0544(8) Uani 1 1 d . . . . .
C10 C 0.22357(12) 0.4784(4) 0.96244(18) 0.0535(8) Uani 1 1 d . . . . .
C11 C 0.14541(12) 0.4694(4) 0.9931(2) 0.0545(8) Uani 1 1 d . . . . .
C12 C 0.13973(13) 0.7758(4) 1.00599(19) 0.0552(8) Uani 1 1 d . . . . .
H12A H 0.163733 0.867978 1.008989 0.066 Uiso 1 1 calc R U . . .
H12B H 0.105053 0.820987 0.993053 0.066 Uiso 1 1 calc R U . . .
C13 C 0.09934(17) 0.3537(6) 0.9644(3) 0.0895(7) Uani 1 1 d . . . . .
C14 C 0.09683(17) 0.2374(5) 0.9078(3) 0.0895(7) Uani 1 1 d . . . . .
H14 H 0.123366 0.231541 0.886462 0.107 Uiso 1 1 calc R U . . .
C15 C 0.05464(16) 0.1293(6) 0.8828(3) 0.0895(7) Uani 1 1 d D . . . .
H15 H 0.051526 0.057364 0.842308 0.107 Uiso 1 1 calc R U . A 1
C16 C 0.0177(3) 0.1301(10) 0.9186(5) 0.0895(7) Uani 0.677(7) 1 d D . P B 1
H16 H -0.007356 0.046072 0.907743 0.107 Uiso 0.677(7) 1 calc R U P B 1
C16D C 0.0119(6) 0.157(2) 0.9044(9) 0.0895(7) Uani 0.323(7) 1 d D . P B 2
H16D H -0.019994 0.114065 0.876520 0.107 Uiso 0.323(7) 1 calc R U P B 2
C17 C 0.01737(17) 0.2506(5) 0.9691(3) 0.0895(7) Uani 1 1 d D . . . .
H17 H -0.010710 0.260623 0.986954 0.107 Uiso 1 1 calc R U . B 1
C18 C 0.05926(16) 0.3610(6) 0.9948(3) 0.0895(7) Uani 1 1 d . . . . .
H18 H 0.060110 0.439161 1.032344 0.107 Uiso 1 1 calc R U . . .
C19 C 0.10052(16) 0.6499(5) 0.8758(2) 0.0738(11) Uani 1 1 d . . . . .
C21 C 0.0636(3) 0.4368(12) 0.7158(4) 0.1199(12) Uani 0.677(7) 1 d D . P B 1
H21A H 0.092859 0.363997 0.722555 0.180 Uiso 0.677(7) 1 calc R U P B 1
H21B H 0.043514 0.438471 0.663648 0.180 Uiso 0.677(7) 1 calc R U P B 1
H21C H 0.042917 0.395485 0.745156 0.180 Uiso 0.677(7) 1 calc R U P B 1
C20 C 0.0813(4) 0.6085(13) 0.7401(4) 0.1199(12) Uani 0.677(7) 1 d D . P B 1
H20A H 0.052465 0.681867 0.738225 0.144 Uiso 0.677(7) 1 calc R U P B 1
H20B H 0.100151 0.656099 0.708591 0.144 Uiso 0.677(7) 1 calc R U P B 1
C20D C 0.0714(7) 0.499(3) 0.7616(8) 0.1199(12) Uani 0.323(7) 1 d D . P B 2
H20C H 0.078165 0.379510 0.757364 0.144 Uiso 0.323(7) 1 calc R U P B 2
H20D H 0.039218 0.512503 0.772823 0.144 Uiso 0.323(7) 1 calc R U P B 2
C21D C 0.0712(8) 0.593(3) 0.6937(8) 0.1199(12) Uani 0.323(7) 1 d D . P B 2
H21D H 0.062216 0.708820 0.698541 0.180 Uiso 0.323(7) 1 calc R U P B 2
H21E H 0.046355 0.543389 0.650688 0.180 Uiso 0.323(7) 1 calc R U P B 2
H21F H 0.104733 0.587458 0.687539 0.180 Uiso 0.323(7) 1 calc R U P B 2
N1 N 0.19217(11) 0.3870(4) 0.98826(17) 0.0571(7) Uani 1 1 d . . . . .
H1N H 0.2002(16) 0.295(6) 1.006(2) 0.072(12) Uiso 1 1 d . . . . .
N2 N 0.15408(11) 0.5169(4) 1.07148(16) 0.0603(7) Uani 1 1 d . . . . .
O1 O 0.05859(12) 0.7001(4) 0.8692(2) 0.1028(11) Uani 1 1 d . . . . .
O2 O 0.11612(15) 0.5870(6) 0.82018(19) 0.1199(12) Uani 1 1 d D . . . .
O3 O 0.21541(10) 0.7632(3) 0.91316(15) 0.0717(7) Uani 1 1 d . . . . .
O4 O 0.26618(9) 0.4391(3) 0.95848(15) 0.0644(7) Uani 1 1 d . . . . .
Cl1 Cl 0.11818(5) 1.05101(14) 1.10958(7) 0.0900(4) Uani 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
C1 C6 1.390(5) . ?
C1 C2 1.397(5) . ?
C1 C7 1.487(5) . ?
C2 C3 1.375(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.371(7) . ?
C3 H3 0.9300 . ?
C4 C5 1.363(7) . ?
C4 H4 0.9300 . ?
C5 C6 1.394(6) . ?
C5 H5 0.9300 . ?
C6 Cl1 1.739(4) . ?
C7 N2 1.279(4) . ?
C7 C12 1.505(5) . ?
C8 C19 1.517(5) . ?
C8 C9 1.525(5) . ?
C8 C12 1.525(5) . ?
C8 C11 1.588(4) . ?
C9 O3 1.197(4) . ?
C9 C10 1.528(5) . ?
C10 O4 1.228(4) . ?
C10 N1 1.322(4) . ?
C11 N2 1.460(5) . ?
C11 N1 1.461(4) . ?
C11 C13 1.513(5) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C13 C18 1.382(7) . ?
C13 C14 1.389(7) . ?
C14 C15 1.393(6) . ?
C14 H14 0.9300 . ?
C15 C16D 1.365(15) . ?
C15 C16 1.371(9) . ?
C15 H15 0.9300 . ?
C16 C17 1.344(10) . ?
C16 H16 0.9300 . ?
C16D C17 1.386(15) . ?
C16D H16D 0.9300 . ?
C17 C18 1.400(6) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 O1 1.181(5) . ?
C19 O2 1.337(6) . ?
C21 C20 1.464(11) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C20 O2 1.515(8) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20D C21D 1.469(17) . ?
C20D O2 1.533(13) . ?
C20D H20C 0.9700 . ?
C20D H20D 0.9700 . ?
C21D H21D 0.9600 . ?
C21D H21E 0.9600 . ?
C21D H21F 0.9600 . ?
N1 H1N 0.80(4) . ?

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
C6 C1 C2 116.3(4) . . ?
C6 C1 C7 126.5(3) . . ?
C2 C1 C7 117.1(3) . . ?
C3 C2 C1 122.3(4) . . ?
C3 C2 H2 118.9 . . ?
C1 C2 H2 118.9 . . ?
C4 C3 C2 119.9(5) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 H3 120.1 . . ?
C5 C4 C3 120.0(4) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 120.1(4) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C1 C6 C5 121.4(4) . . ?
C1 C6 Cl1 121.9(3) . . ?
C5 C6 Cl1 116.6(3) . . ?
N2 C7 C1 118.4(3) . . ?
N2 C7 C12 115.2(3) . . ?
C1 C7 C12 126.3(3) . . ?
C19 C8 C9 111.6(3) . . ?
C19 C8 C12 113.2(3) . . ?
C9 C8 C12 111.9(3) . . ?
C19 C8 C11 112.8(3) . . ?
C9 C8 C11 103.4(3) . . ?
C12 C8 C11 103.3(3) . . ?
O3 C9 C8 127.3(3) . . ?
O3 C9 C10 124.4(3) . . ?
C8 C9 C10 108.2(3) . . ?
O4 C10 N1 128.1(3) . . ?
O4 C10 C9 125.0(3) . . ?
N1 C10 C9 106.9(3) . . ?
N2 C11 N1 107.7(3) . . ?
N2 C11 C13 111.7(3) . . ?
N1 C11 C13 110.8(3) . . ?
N2 C11 C8 105.5(3) . . ?
N1 C11 C8 103.4(3) . . ?
C13 C11 C8 117.0(3) . . ?
C7 C12 C8 102.8(3) . . ?
C7 C12 H12A 111.2 . . ?
C8 C12 H12A 111.2 . . ?
C7 C12 H12B 111.2 . . ?
C8 C12 H12B 111.2 . . ?
H12A C12 H12B 109.1 . . ?
C18 C13 C14 118.9(4) . . ?
C18 C13 C11 120.4(5) . . ?
C14 C13 C11 120.7(4) . . ?
C13 C14 C15 120.1(5) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C16D C15 C14 119.8(9) . . ?
C16 C15 C14 119.3(6) . . ?
C16 C15 H15 120.3 . . ?
C14 C15 H15 120.3 . . ?
C17 C16 C15 120.9(7) . . ?
C17 C16 H16 119.6 . . ?
C15 C16 H16 119.6 . . ?
C15 C16D C17 118.2(13) . . ?
C15 C16D H16D 120.9 . . ?
C17 C16D H16D 120.9 . . ?
C16 C17 C18 120.0(6) . . ?
C16D C17 C18 119.2(8) . . ?
C16 C17 H17 120.0 . . ?
C18 C17 H17 120.0 . . ?
C13 C18 C17 119.9(5) . . ?
C13 C18 H18 120.0 . . ?
C17 C18 H18 120.0 . . ?
O1 C19 O2 125.1(4) . . ?
O1 C19 C8 124.9(4) . . ?
O2 C19 C8 110.0(4) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C21 C20 O2 104.4(7) . . ?
C21 C20 H20A 110.9 . . ?
O2 C20 H20A 110.9 . . ?
C21 C20 H20B 110.9 . . ?
O2 C20 H20B 110.9 . . ?
H20A C20 H20B 108.9 . . ?
C21D C20D O2 100.3(13) . . ?
C21D C20D H20C 111.7 . . ?
O2 C20D H20C 111.7 . . ?
C21D C20D H20D 111.7 . . ?
O2 C20D H20D 111.7 . . ?
H20C C20D H20D 109.5 . . ?
C20D C21D H21D 109.5 . . ?
C20D C21D H21E 109.5 . . ?
H21D C21D H21E 109.5 . . ?
C20D C21D H21F 109.5 . . ?
H21D C21D H21F 109.5 . . ?
H21E C21D H21F 109.5 . . ?
C10 N1 C11 117.2(3) . . ?
C10 N1 H1N 122(3) . . ?
C11 N1 H1N 120(3) . . ?
C7 N2 C11 110.8(3) . . ?
C19 O2 C20 118.4(5) . . ?
C19 O2 C20D 110.5(9) . . ?

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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 C1 C2 C3 0.9(6) . . . . ?
C7 C1 C2 C3 178.8(4) . . . . ?
C1 C2 C3 C4 0.3(8) . . . . ?
C2 C3 C4 C5 -0.3(8) . . . . ?
C3 C4 C5 C6 -0.9(7) . . . . ?
C2 C1 C6 C5 -2.2(6) . . . . ?
C7 C1 C6 C5 -179.8(4) . . . . ?
C2 C1 C6 Cl1 178.8(3) . . . . ?
C7 C1 C6 Cl1 1.1(5) . . . . ?
C4 C5 C6 C1 2.2(6) . . . . ?
C4 C5 C6 Cl1 -178.7(4) . . . . ?
C6 C1 C7 N2 -159.5(4) . . . . ?
C2 C1 C7 N2 22.8(5) . . . . ?
C6 C1 C7 C12 24.5(5) . . . . ?
C2 C1 C7 C12 -153.2(4) . . . . ?
C19 C8 C9 O3 67.9(5) . . . . ?
C12 C8 C9 O3 -60.1(4) . . . . ?
C11 C8 C9 O3 -170.6(3) . . . . ?
C19 C8 C9 C10 -115.1(3) . . . . ?
C12 C8 C9 C10 116.9(3) . . . . ?
C11 C8 C9 C10 6.4(3) . . . . ?
O3 C9 C10 O4 -4.4(5) . . . . ?
C8 C9 C10 O4 178.5(3) . . . . ?
O3 C9 C10 N1 176.3(3) . . . . ?
C8 C9 C10 N1 -0.8(3) . . . . ?
C19 C8 C11 N2 -135.6(3) . . . . ?
C9 C8 C11 N2 103.7(3) . . . . ?
C12 C8 C11 N2 -13.0(3) . . . . ?
C19 C8 C11 N1 111.4(3) . . . . ?
C9 C8 C11 N1 -9.2(3) . . . . ?
C12 C8 C11 N1 -126.0(3) . . . . ?
C19 C8 C11 C13 -10.7(5) . . . . ?
C9 C8 C11 C13 -131.3(4) . . . . ?
C12 C8 C11 C13 111.9(4) . . . . ?
N2 C7 C12 C8 -12.9(4) . . . . ?
C1 C7 C12 C8 163.2(3) . . . . ?
C19 C8 C12 C7 136.9(3) . . . . ?
C9 C8 C12 C7 -95.9(3) . . . . ?
C11 C8 C12 C7 14.6(3) . . . . ?
N2 C11 C13 C18 27.8(5) . . . . ?
N1 C11 C13 C18 147.9(4) . . . . ?
C8 C11 C13 C18 -94.0(5) . . . . ?
N2 C11 C13 C14 -151.5(4) . . . . ?
N1 C11 C13 C14 -31.4(5) . . . . ?
C8 C11 C13 C14 86.7(5) . . . . ?
C18 C13 C14 C15 -0.5(7) . . . . ?
C11 C13 C14 C15 178.8(4) . . . . ?
C13 C14 C15 C16D 11.3(10) . . . . ?
C13 C14 C15 C16 -5.0(7) . . . . ?
C14 C15 C16 C17 10.5(9) . . . . ?
C14 C15 C16D C17 -22.1(16) . . . . ?
C15 C16 C17 C18 -10.3(9) . . . . ?
C15 C16D C17 C18 22.3(16) . . . . ?
C14 C13 C18 C17 0.8(7) . . . . ?
C11 C13 C18 C17 -178.5(4) . . . . ?
C16 C17 C18 C13 4.5(8) . . . . ?
C16D C17 C18 C13 -11.7(10) . . . . ?
C9 C8 C19 O1 -155.1(4) . . . . ?
C12 C8 C19 O1 -27.8(5) . . . . ?
C11 C8 C19 O1 89.0(5) . . . . ?
C9 C8 C19 O2 26.6(4) . . . . ?
C12 C8 C19 O2 153.9(3) . . . . ?
C11 C8 C19 O2 -89.2(4) . . . . ?
O4 C10 N1 C11 174.6(3) . . . . ?
C9 C10 N1 C11 -6.1(4) . . . . ?
N2 C11 N1 C10 -101.3(3) . . . . ?
C13 C11 N1 C10 136.2(3) . . . . ?
C8 C11 N1 C10 10.1(4) . . . . ?
C1 C7 N2 C11 -171.9(3) . . . . ?
C12 C7 N2 C11 4.5(4) . . . . ?
N1 C11 N2 C7 115.7(3) . . . . ?
C13 C11 N2 C7 -122.4(3) . . . . ?
C8 C11 N2 C7 5.7(4) . . . . ?
O1 C19 O2 C20 11.4(8) . . . . ?
C8 C19 O2 C20 -170.3(5) . . . . ?
O1 C19 O2 C20D -31.1(10) . . . . ?
C8 C19 O2 C20D 147.2(9) . . . . ?
C21 C20 O2 C19 -111.6(7) . . . . ?
C21D C20D O2 C19 123.4(14) . . . . ?

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
_geom_hbond_publ_flag
N1 H1N O4 0.80(4) 2.08(4) 2.867(4) 167(4) 7_557 yes

_refine_diff_density_max         1.131
_refine_diff_density_min         -0.632
_refine_diff_density_rms         0.063

