# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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. 
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data_LYSM2_170723_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2289142'
loop_
_audit_author_name
_audit_author_address
'FAZLUR RAHMAN NAWAZ KHAN'
;Vellore Institute of Technology (Vellore)
India
;
_audit_update_record             
;
2023-08-16 deposited with the CCDC.	2025-09-23 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2019/1
_shelx_SHELXL_version_number     2019/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C34 H26 Cl N3 O2'
_chemical_formula_sum            'C34 H26 Cl N3 O2'
_chemical_formula_weight         544.03

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'

_cell_length_a                   10.6603(15)
_cell_length_b                   10.8203(16)
_cell_length_c                   11.9952(17)
_cell_angle_alpha                80.838(5)
_cell_angle_beta                 89.851(5)
_cell_angle_gamma                84.639(5)
_cell_volume                     1359.9(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    8671
_cell_measurement_theta_min      2.36
_cell_measurement_theta_max      23.66

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.329
_exptl_crystal_F_000             568
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_min          0.153
_exptl_crystal_size_mid          0.257
_exptl_crystal_size_max          0.289
_exptl_absorpt_coefficient_mu    0.178
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7047
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_process_details   ŚADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      300(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'i-mu-s microfocus source'
_diffrn_measurement_device_type  
'Bruker D8 QUEST diffractometer with PHOTON II detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            37933
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.915
_diffrn_reflns_theta_max         28.265
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6722
_reflns_number_gt                3873
_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       'Bruker APEX4'
_computing_cell_refinement       'Bruker APEX4/SAINT'
_computing_data_reduction        'Bruker APEX4/SAINT'
_computing_structure_solution    'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_structure_refinement  'SHELXL-2019/1 (Sheldrick, 2019)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0604P)²+0.7232P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6722
_refine_ls_number_parameters     363
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1227
_refine_ls_R_factor_gt           0.0616
_refine_ls_wR_factor_ref         0.1700
_refine_ls_wR_factor_gt          0.1336
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.042
_refine_ls_shift/su_max          0.002
_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
Cl1 Cl 0.51690(7) 0.13924(8) -0.10470(6) 0.0670(2) Uani 1 1 d . . . . .
O1 O 0.89754(16) 0.51777(18) 0.27637(15) 0.0543(5) Uani 1 1 d . . . . .
O2 O 0.79574(18) 0.4696(2) 0.43745(16) 0.0721(6) Uani 1 1 d . . . . .
N1 N 0.46956(17) 0.49346(19) 0.22112(17) 0.0446(5) Uani 1 1 d . . . . .
N2 N 0.2944(2) 0.9049(2) 0.53680(18) 0.0496(5) Uani 1 1 d . . . . .
N3 N 0.48144(18) 0.79099(18) 0.53050(16) 0.0427(5) Uani 1 1 d . . . . .
C1 C 0.8403(2) 0.3179(2) 0.16303(19) 0.0383(5) Uani 1 1 d . . . . .
C2 C 0.8984(2) 0.2206(2) 0.2396(2) 0.0482(6) Uani 1 1 d . . . . .
H2 H 0.857206 0.190677 0.305471 0.058 Uiso 1 1 calc R U . . .
C3 C 1.0176(2) 0.1674(3) 0.2188(2) 0.0553(7) Uani 1 1 d . . . . .
H3 H 1.056957 0.103300 0.271597 0.066 Uiso 1 1 calc R U . . .
C4 C 1.0780(2) 0.2088(3) 0.1207(2) 0.0532(7) Uani 1 1 d . . . . .
H4 H 1.157896 0.172398 0.106852 0.064 Uiso 1 1 calc R U . . .
C5 C 1.0206(2) 0.3041(3) 0.0428(2) 0.0535(7) Uani 1 1 d . . . . .
H5 H 1.061115 0.331957 -0.023974 0.064 Uiso 1 1 calc R U . . .
C6 C 0.9020(2) 0.3584(2) 0.0642(2) 0.0483(6) Uani 1 1 d . . . . .
H6 H 0.863367 0.423011 0.011516 0.058 Uiso 1 1 calc R U . . .
C7 C 0.7122(2) 0.3782(2) 0.18514(19) 0.0379(5) Uani 1 1 d . . . . .
C8 C 0.6058(2) 0.3504(2) 0.12493(18) 0.0379(5) Uani 1 1 d . . . . .
C9 C 0.4864(2) 0.4112(2) 0.14606(19) 0.0411(5) Uani 1 1 d . . . . .
C10 C 0.5681(2) 0.5160(2) 0.2790(2) 0.0418(6) Uani 1 1 d . . . . .
C11 C 0.6925(2) 0.4586(2) 0.26323(19) 0.0391(5) Uani 1 1 d . . . . .
C12 C 0.6140(2) 0.2646(2) 0.04630(19) 0.0435(6) Uani 1 1 d . . . . .
H12 H 0.691125 0.222441 0.032520 0.052 Uiso 1 1 calc R U . . .
C13 C 0.5080(2) 0.2446(2) -0.0086(2) 0.0464(6) Uani 1 1 d . . . . .
C14 C 0.3904(2) 0.3066(3) 0.0094(2) 0.0521(7) Uani 1 1 d . . . . .
H14 H 0.319766 0.292528 -0.030352 0.063 Uiso 1 1 calc R U . . .
C15 C 0.3801(2) 0.3875(3) 0.0856(2) 0.0506(6) Uani 1 1 d . . . . .
H15 H 0.301683 0.427948 0.098089 0.061 Uiso 1 1 calc R U . . .
C16 C 0.5475(2) 0.6081(2) 0.3562(2) 0.0493(6) Uani 1 1 d . . . . .
H16 H 0.617706 0.629695 0.391858 0.059 Uiso 1 1 calc R U . . .
C17 C 0.4361(2) 0.6626(2) 0.3786(2) 0.0428(6) Uani 1 1 d . . . . .
H17 H 0.368080 0.636314 0.343213 0.051 Uiso 1 1 calc R U . . .
C18 C 0.4035(2) 0.7565(2) 0.4494(2) 0.0411(5) Uani 1 1 d . . . . .
C19 C 0.2900(2) 0.8293(2) 0.4558(2) 0.0429(6) Uani 1 1 d . . . . .
C20 C 0.4104(2) 0.8819(2) 0.5808(2) 0.0460(6) Uani 1 1 d . . . . .
C21 C 0.7989(2) 0.4820(2) 0.3363(2) 0.0438(6) Uani 1 1 d . . . . .
C22 C 1.0142(3) 0.5191(3) 0.3415(3) 0.0704(9) Uani 1 1 d . . . . .
H22A H 1.015679 0.599519 0.367200 0.084 Uiso 1 1 calc R U . . .
H22B H 1.017561 0.453739 0.407181 0.084 Uiso 1 1 calc R U . . .
C23 C 1.1211(3) 0.4983(4) 0.2708(3) 0.0886(11) Uani 1 1 d . . . . .
H23A H 1.197284 0.492313 0.314628 0.133 Uiso 1 1 calc R U . . .
H23B H 1.121355 0.567210 0.209567 0.133 Uiso 1 1 calc R U . . .
H23C H 1.115872 0.421566 0.241209 0.133 Uiso 1 1 calc R U . . .
C24 C 0.1744(2) 0.8371(2) 0.3864(2) 0.0458(6) Uani 1 1 d . . . . .
C25 C 0.0568(2) 0.8593(3) 0.4347(2) 0.0540(7) Uani 1 1 d . . . . .
H25 H 0.052043 0.865800 0.510986 0.065 Uiso 1 1 calc R U . . .
C26 C -0.0523(3) 0.8717(3) 0.3711(3) 0.0649(8) Uani 1 1 d . . . . .
H26 H -0.129488 0.884972 0.405715 0.078 Uiso 1 1 calc R U . . .
C27 C -0.0497(3) 0.8648(3) 0.2572(3) 0.0669(9) Uani 1 1 d . . . . .
C28 C 0.0674(3) 0.8448(3) 0.2088(3) 0.0661(8) Uani 1 1 d . . . . .
H28 H 0.071895 0.840670 0.132026 0.079 Uiso 1 1 calc R U . . .
C29 C 0.1775(2) 0.8309(3) 0.2720(2) 0.0538(7) Uani 1 1 d . . . . .
H29 H 0.254514 0.817091 0.237348 0.065 Uiso 1 1 calc R U . . .
C30 C 0.4673(3) 0.9357(3) 0.6644(2) 0.0577(7) Uani 1 1 d . . . . .
H30 H 0.421494 0.996664 0.698521 0.069 Uiso 1 1 calc R U . . .
C31 C 0.5880(3) 0.8992(3) 0.6954(2) 0.0625(8) Uani 1 1 d . . . . .
H31 H 0.626285 0.936227 0.749622 0.075 Uiso 1 1 calc R U . . .
C32 C 0.6560(3) 0.8053(3) 0.6459(2) 0.0619(8) Uani 1 1 d . . . . .
H32 H 0.738920 0.779492 0.668639 0.074 Uiso 1 1 calc R U . . .
C33 C 0.6033(2) 0.7517(3) 0.5659(2) 0.0549(7) Uani 1 1 d . . . . .
H33 H 0.649106 0.688480 0.534782 0.066 Uiso 1 1 calc R U . . .
C34 C -0.1697(3) 0.8826(4) 0.1873(4) 0.1101(15) Uani 1 1 d . . . . .
H34A H -0.150555 0.866929 0.112258 0.165 Uiso 1 1 calc R U . . .
H34B H -0.207345 0.967205 0.184055 0.165 Uiso 1 1 calc R U . . .
H34C H -0.227267 0.824869 0.221181 0.165 Uiso 1 1 calc R U . . .


_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
Cl1 C13 1.742(3) . ?
O1 C21 1.325(3) . ?
O1 C22 1.472(3) . ?
O2 C21 1.200(3) . ?
N1 C10 1.323(3) . ?
N1 C9 1.364(3) . ?
N2 C20 1.331(3) . ?
N2 C19 1.370(3) . ?
N3 C33 1.375(3) . ?
N3 C20 1.398(3) . ?
N3 C18 1.398(3) . ?
C1 C2 1.382(3) . ?
C1 C6 1.384(3) . ?
C1 C7 1.499(3) . ?
C2 C3 1.384(3) . ?
C2 H2 0.9300 . ?
C3 C4 1.372(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.375(4) . ?
C4 H4 0.9300 . ?
C5 C6 1.384(3) . ?
C5 H5 0.9300 . ?
C6 H6 0.9300 . ?
C7 C11 1.380(3) . ?
C7 C8 1.427(3) . ?
C8 C9 1.418(3) . ?
C8 C12 1.422(3) . ?
C9 C15 1.412(3) . ?
C10 C11 1.436(3) . ?
C10 C16 1.466(3) . ?
C11 C21 1.500(3) . ?
C12 C13 1.361(3) . ?
C12 H12 0.9300 . ?
C13 C14 1.398(4) . ?
C14 C15 1.360(3) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C17 1.323(3) . ?
C16 H16 0.9300 . ?
C17 C18 1.443(3) . ?
C17 H17 0.9300 . ?
C18 C19 1.389(3) . ?
C19 C24 1.477(3) . ?
C20 C30 1.403(4) . ?
C22 C23 1.441(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 C29 1.385(3) . ?
C24 C25 1.396(3) . ?
C25 C26 1.376(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.380(4) . ?
C26 H26 0.9300 . ?
C27 C28 1.389(4) . ?
C27 C34 1.511(4) . ?
C28 C29 1.382(4) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C30 C31 1.346(4) . ?
C30 H30 0.9300 . ?
C31 C32 1.401(4) . ?
C31 H31 0.9300 . ?
C32 C33 1.346(4) . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 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
C21 O1 C22 115.6(2) . . ?
C10 N1 C9 118.90(19) . . ?
C20 N2 C19 105.72(19) . . ?
C33 N3 C20 120.3(2) . . ?
C33 N3 C18 133.0(2) . . ?
C20 N3 C18 106.70(19) . . ?
C2 C1 C6 118.7(2) . . ?
C2 C1 C7 121.1(2) . . ?
C6 C1 C7 120.2(2) . . ?
C1 C2 C3 120.3(2) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C4 C3 C2 120.3(2) . . ?
C4 C3 H3 119.8 . . ?
C2 C3 H3 119.8 . . ?
C3 C4 C5 120.0(2) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 C6 119.7(2) . . ?
C4 C5 H5 120.2 . . ?
C6 C5 H5 120.2 . . ?
C1 C6 C5 120.9(2) . . ?
C1 C6 H6 119.6 . . ?
C5 C6 H6 119.6 . . ?
C11 C7 C8 118.30(19) . . ?
C11 C7 C1 122.5(2) . . ?
C8 C7 C1 119.23(19) . . ?
C9 C8 C12 119.0(2) . . ?
C9 C8 C7 117.8(2) . . ?
C12 C8 C7 123.2(2) . . ?
N1 C9 C15 118.2(2) . . ?
N1 C9 C8 123.0(2) . . ?
C15 C9 C8 118.9(2) . . ?
N1 C10 C11 122.0(2) . . ?
N1 C10 C16 117.5(2) . . ?
C11 C10 C16 120.5(2) . . ?
C7 C11 C10 120.0(2) . . ?
C7 C11 C21 120.56(19) . . ?
C10 C11 C21 119.3(2) . . ?
C13 C12 C8 119.5(2) . . ?
C13 C12 H12 120.3 . . ?
C8 C12 H12 120.3 . . ?
C12 C13 C14 121.9(2) . . ?
C12 C13 Cl1 119.8(2) . . ?
C14 C13 Cl1 118.24(19) . . ?
C15 C14 C13 119.6(2) . . ?
C15 C14 H14 120.2 . . ?
C13 C14 H14 120.2 . . ?
C14 C15 C9 121.1(2) . . ?
C14 C15 H15 119.4 . . ?
C9 C15 H15 119.4 . . ?
C17 C16 C10 124.6(2) . . ?
C17 C16 H16 117.7 . . ?
C10 C16 H16 117.7 . . ?
C16 C17 C18 130.1(2) . . ?
C16 C17 H17 114.9 . . ?
C18 C17 H17 114.9 . . ?
C19 C18 N3 104.75(19) . . ?
C19 C18 C17 129.0(2) . . ?
N3 C18 C17 126.2(2) . . ?
N2 C19 C18 111.6(2) . . ?
N2 C19 C24 119.3(2) . . ?
C18 C19 C24 129.1(2) . . ?
N2 C20 N3 111.2(2) . . ?
N2 C20 C30 130.0(2) . . ?
N3 C20 C30 118.8(2) . . ?
O2 C21 O1 123.6(2) . . ?
O2 C21 C11 124.1(2) . . ?
O1 C21 C11 112.2(2) . . ?
C23 C22 O1 109.2(2) . . ?
C23 C22 H22A 109.8 . . ?
O1 C22 H22A 109.8 . . ?
C23 C22 H22B 109.8 . . ?
O1 C22 H22B 109.8 . . ?
H22A C22 H22B 108.3 . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C29 C24 C25 117.6(2) . . ?
C29 C24 C19 122.5(2) . . ?
C25 C24 C19 119.8(2) . . ?
C26 C25 C24 121.1(3) . . ?
C26 C25 H25 119.5 . . ?
C24 C25 H25 119.5 . . ?
C25 C26 C27 121.5(3) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C26 C27 C28 117.5(3) . . ?
C26 C27 C34 121.1(3) . . ?
C28 C27 C34 121.4(3) . . ?
C29 C28 C27 121.6(3) . . ?
C29 C28 H28 119.2 . . ?
C27 C28 H28 119.2 . . ?
C28 C29 C24 120.8(2) . . ?
C28 C29 H29 119.6 . . ?
C24 C29 H29 119.6 . . ?
C31 C30 C20 120.1(3) . . ?
C31 C30 H30 120.0 . . ?
C20 C30 H30 120.0 . . ?
C30 C31 C32 119.9(3) . . ?
C30 C31 H31 120.0 . . ?
C32 C31 H31 120.0 . . ?
C33 C32 C31 121.1(3) . . ?
C33 C32 H32 119.4 . . ?
C31 C32 H32 119.4 . . ?
C32 C33 N3 119.7(2) . . ?
C32 C33 H33 120.1 . . ?
N3 C33 H33 120.1 . . ?
C27 C34 H34A 109.5 . . ?
C27 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C27 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?

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 1.7(4) . . . . ?
C7 C1 C2 C3 -178.9(2) . . . . ?
C1 C2 C3 C4 -1.5(4) . . . . ?
C2 C3 C4 C5 0.4(4) . . . . ?
C3 C4 C5 C6 0.4(4) . . . . ?
C2 C1 C6 C5 -0.9(4) . . . . ?
C7 C1 C6 C5 179.7(2) . . . . ?
C4 C5 C6 C1 -0.2(4) . . . . ?
C2 C1 C7 C11 73.8(3) . . . . ?
C6 C1 C7 C11 -106.8(3) . . . . ?
C2 C1 C7 C8 -105.2(3) . . . . ?
C6 C1 C7 C8 74.2(3) . . . . ?
C11 C7 C8 C9 2.3(3) . . . . ?
C1 C7 C8 C9 -178.6(2) . . . . ?
C11 C7 C8 C12 -177.1(2) . . . . ?
C1 C7 C8 C12 1.9(3) . . . . ?
C10 N1 C9 C15 179.6(2) . . . . ?
C10 N1 C9 C8 -1.5(4) . . . . ?
C12 C8 C9 N1 179.1(2) . . . . ?
C7 C8 C9 N1 -0.4(4) . . . . ?
C12 C8 C9 C15 -2.0(3) . . . . ?
C7 C8 C9 C15 178.5(2) . . . . ?
C9 N1 C10 C11 1.4(4) . . . . ?
C9 N1 C10 C16 178.0(2) . . . . ?
C8 C7 C11 C10 -2.5(3) . . . . ?
C1 C7 C11 C10 178.5(2) . . . . ?
C8 C7 C11 C21 174.5(2) . . . . ?
C1 C7 C11 C21 -4.5(4) . . . . ?
N1 C10 C11 C7 0.7(4) . . . . ?
C16 C10 C11 C7 -175.9(2) . . . . ?
N1 C10 C11 C21 -176.4(2) . . . . ?
C16 C10 C11 C21 7.1(4) . . . . ?
C9 C8 C12 C13 1.4(3) . . . . ?
C7 C8 C12 C13 -179.2(2) . . . . ?
C8 C12 C13 C14 0.3(4) . . . . ?
C8 C12 C13 Cl1 -179.76(18) . . . . ?
C12 C13 C14 C15 -1.3(4) . . . . ?
Cl1 C13 C14 C15 178.7(2) . . . . ?
C13 C14 C15 C9 0.7(4) . . . . ?
N1 C9 C15 C14 179.9(2) . . . . ?
C8 C9 C15 C14 1.0(4) . . . . ?
N1 C10 C16 C17 5.6(4) . . . . ?
C11 C10 C16 C17 -177.7(2) . . . . ?
C10 C16 C17 C18 -177.9(2) . . . . ?
C33 N3 C18 C19 178.9(3) . . . . ?
C20 N3 C18 C19 0.2(3) . . . . ?
C33 N3 C18 C17 0.5(4) . . . . ?
C20 N3 C18 C17 -178.2(2) . . . . ?
C16 C17 C18 C19 166.6(3) . . . . ?
C16 C17 C18 N3 -15.3(4) . . . . ?
C20 N2 C19 C18 0.9(3) . . . . ?
C20 N2 C19 C24 -177.0(2) . . . . ?
N3 C18 C19 N2 -0.7(3) . . . . ?
C17 C18 C19 N2 177.7(2) . . . . ?
N3 C18 C19 C24 177.0(2) . . . . ?
C17 C18 C19 C24 -4.7(4) . . . . ?
C19 N2 C20 N3 -0.8(3) . . . . ?
C19 N2 C20 C30 178.0(3) . . . . ?
C33 N3 C20 N2 -178.5(2) . . . . ?
C18 N3 C20 N2 0.4(3) . . . . ?
C33 N3 C20 C30 2.5(4) . . . . ?
C18 N3 C20 C30 -178.5(2) . . . . ?
C22 O1 C21 O2 11.2(4) . . . . ?
C22 O1 C21 C11 -168.7(2) . . . . ?
C7 C11 C21 O2 -126.5(3) . . . . ?
C10 C11 C21 O2 50.5(4) . . . . ?
C7 C11 C21 O1 53.3(3) . . . . ?
C10 C11 C21 O1 -129.7(2) . . . . ?
C21 O1 C22 C23 152.2(3) . . . . ?
N2 C19 C24 C29 140.5(3) . . . . ?
C18 C19 C24 C29 -37.0(4) . . . . ?
N2 C19 C24 C25 -35.5(4) . . . . ?
C18 C19 C24 C25 147.0(3) . . . . ?
C29 C24 C25 C26 1.4(4) . . . . ?
C19 C24 C25 C26 177.6(3) . . . . ?
C24 C25 C26 C27 -1.1(5) . . . . ?
C25 C26 C27 C28 0.0(5) . . . . ?
C25 C26 C27 C34 -178.0(3) . . . . ?
C26 C27 C28 C29 0.7(5) . . . . ?
C34 C27 C28 C29 178.7(3) . . . . ?
C27 C28 C29 C24 -0.4(5) . . . . ?
C25 C24 C29 C28 -0.7(4) . . . . ?
C19 C24 C29 C28 -176.8(3) . . . . ?
N2 C20 C30 C31 -179.0(3) . . . . ?
N3 C20 C30 C31 -0.3(4) . . . . ?
C20 C30 C31 C32 -1.5(4) . . . . ?
C30 C31 C32 C33 1.1(5) . . . . ?
C31 C32 C33 N3 1.1(4) . . . . ?
C20 N3 C33 C32 -3.0(4) . . . . ?
C18 N3 C33 C32 178.5(3) . . . . ?

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
C16 H16 O2 0.93 2.45 3.001(3) 118.0 . yes

_refine_diff_density_max         0.579
_refine_diff_density_min         -0.384
_refine_diff_density_rms         0.046

