# Electronic Supplementary Material (ESI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_SCDMPT_090523_0m_a
_database_code_depnum_ccdc_archive 'CCDC 2264822'
loop_
_audit_author_name
_audit_author_address
'Fazlur-Rahman Nawaz Khan'
;Vellore Institute of Technology, Vellore
India
;
_audit_update_record             
;
2023-05-23 deposited with the CCDC.	2024-04-08 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         'C34 H29 Cl N2 O'
_chemical_formula_sum            'C34 H29 Cl N2 O'
_chemical_formula_weight         517.04

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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   13.6720(11)
_cell_length_b                   11.8313(9)
_cell_length_c                   17.7342(12)
_cell_angle_alpha                90
_cell_angle_beta                 103.345(3)
_cell_angle_gamma                90
_cell_volume                     2791.2(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    300(2)
_cell_measurement_reflns_used    6323
_cell_measurement_theta_min      2.30
_cell_measurement_theta_max      21.23

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.230
_exptl_crystal_F_000             1088
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.193
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.166
_shelx_estimated_absorpt_T_min   0.969
_shelx_estimated_absorpt_T_max   0.984
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6650
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   'SADABS (BRUKER)'
_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            32805
_diffrn_reflns_av_unetI/netI     0.0516
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.087
_diffrn_reflns_theta_max         25.701
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5305
_reflns_number_gt                2950
_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    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.0511P)²+1.4451P] 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         5305
_refine_ls_number_parameters     347
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1192
_refine_ls_R_factor_gt           0.0549
_refine_ls_wR_factor_ref         0.1524
_refine_ls_wR_factor_gt          0.1147
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_restrained_S_all      1.030
_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
Cl1 Cl 0.48103(7) 1.08011(10) 0.24765(5) 0.1014(4) Uani 1 1 d . . . . .
O1 O 0.05683(18) 0.7240(2) 0.72289(15) 0.0933(8) Uani 1 1 d . . . . .
N1 N 0.53137(17) 0.7053(2) 0.47000(14) 0.0614(7) Uani 1 1 d . . . . .
N2 N 0.26311(17) 0.63032(18) 0.54919(12) 0.0500(6) Uani 1 1 d . . . . .
C1 C 0.4319(2) 0.8662(2) 0.40976(14) 0.0482(7) Uani 1 1 d . . . . .
C2 C 0.5133(2) 0.7911(3) 0.41707(16) 0.0542(7) Uani 1 1 d . . . . .
C3 C 0.5816(2) 0.8064(3) 0.36855(18) 0.0677(9) Uani 1 1 d . . . . .
H3 H 0.634780 0.756146 0.371943 0.081 Uiso 1 1 calc R U . . .
C4 C 0.5703(3) 0.8937(3) 0.31708(18) 0.0747(10) Uani 1 1 d . . . . .
H4 H 0.615701 0.903050 0.285751 0.090 Uiso 1 1 calc R U . . .
C5 C 0.4909(2) 0.9684(3) 0.31169(16) 0.0672(9) Uani 1 1 d . . . . .
C6 C 0.4224(2) 0.9564(3) 0.35621(15) 0.0576(8) Uani 1 1 d . . . . .
H6 H 0.369612 1.007478 0.351385 0.069 Uiso 1 1 calc R U . . .
C7 C 0.36111(19) 0.8463(2) 0.45654(14) 0.0436(6) Uani 1 1 d . . . . .
C8 C 0.37823(19) 0.7567(2) 0.50705(14) 0.0449(6) Uani 1 1 d . . . . .
C9 C 0.4670(2) 0.6892(2) 0.51417(16) 0.0562(7) Uani 1 1 d . . . . .
C10 C 0.27065(19) 0.9196(2) 0.44884(14) 0.0452(6) Uani 1 1 d . . . . .
C11 C 0.2797(2) 1.0298(2) 0.47455(16) 0.0603(8) Uani 1 1 d . . . . .
H11 H 0.343107 1.059964 0.494983 0.072 Uiso 1 1 calc R U . . .
C12 C 0.1953(3) 1.0959(3) 0.47019(19) 0.0747(10) Uani 1 1 d . . . . .
H12 H 0.201985 1.169595 0.488856 0.090 Uiso 1 1 calc R U . . .
C13 C 0.1018(3) 1.0530(3) 0.4384(2) 0.0848(11) Uani 1 1 d . . . . .
H13 H 0.045062 1.097826 0.434832 0.102 Uiso 1 1 calc R U . . .
C14 C 0.0921(3) 0.9439(3) 0.4119(2) 0.0827(10) Uani 1 1 d . . . . .
H14 H 0.028641 0.914886 0.390054 0.099 Uiso 1 1 calc R U . . .
C15 C 0.1758(2) 0.8772(3) 0.41754(17) 0.0612(8) Uani 1 1 d . . . . .
H15 H 0.168470 0.802864 0.400114 0.073 Uiso 1 1 calc R U . . .
C16 C 0.30743(19) 0.7318(2) 0.55744(14) 0.0449(6) Uani 1 1 d . . . . .
C17 C 0.1972(2) 0.6080(2) 0.59294(15) 0.0485(7) Uani 1 1 d . . . . .
C18 C 0.17264(19) 0.6849(2) 0.64554(14) 0.0461(7) Uani 1 1 d . . . . .
C19 C 0.22364(19) 0.7893(2) 0.65660(14) 0.0452(6) Uani 1 1 d . . . . .
C20 C 0.2907(2) 0.8106(2) 0.61074(14) 0.0480(7) Uani 1 1 d . . . . .
H20 H 0.325172 0.879026 0.615785 0.058 Uiso 1 1 calc R U . . .
C21 C 0.4921(2) 0.5994(3) 0.57473(19) 0.0806(10) Uani 1 1 d . . . . .
H21A H 0.492381 0.631289 0.624549 0.121 Uiso 1 1 calc R U . . .
H21B H 0.557211 0.568712 0.575205 0.121 Uiso 1 1 calc R U . . .
H21C H 0.442667 0.540317 0.563357 0.121 Uiso 1 1 calc R U . . .
C22 C 0.1501(2) 0.4922(2) 0.58065(16) 0.0629(8) Uani 1 1 d . . . . .
H22A H 0.200437 0.438860 0.572305 0.075 Uiso 1 1 calc R U . . .
H22B H 0.096718 0.493658 0.533892 0.075 Uiso 1 1 calc R U . . .
C23 C 0.1070(2) 0.4496(2) 0.64696(16) 0.0552(7) Uani 1 1 d . . . . .
C24 C 0.0413(2) 0.5421(3) 0.66715(19) 0.0698(9) Uani 1 1 d . . . . .
H24A H -0.017263 0.549747 0.624589 0.084 Uiso 1 1 calc R U . . .
H24B H 0.017926 0.518262 0.712288 0.084 Uiso 1 1 calc R U . . .
C25 C 0.0894(2) 0.6562(3) 0.68366(17) 0.0579(8) Uani 1 1 d . . . . .
C26 C 0.21388(19) 0.8780(2) 0.71370(14) 0.0442(6) Uani 1 1 d . . . . .
C27 C 0.1815(2) 0.9850(2) 0.68935(16) 0.0546(7) Uani 1 1 d . . . . .
H27 H 0.158988 0.999674 0.636672 0.065 Uiso 1 1 calc R U . . .
C28 C 0.1823(2) 1.0706(2) 0.74229(18) 0.0595(8) Uani 1 1 d . . . . .
H28 H 0.158516 1.141798 0.724667 0.071 Uiso 1 1 calc R U . . .
C29 C 0.2173(2) 1.0531(2) 0.82068(17) 0.0545(7) Uani 1 1 d . . . . .
C30 C 0.2494(2) 0.9467(2) 0.84463(16) 0.0587(8) Uani 1 1 d . . . . .
H30 H 0.272629 0.932577 0.897311 0.070 Uiso 1 1 calc R U . . .
C31 C 0.2480(2) 0.8601(2) 0.79261(15) 0.0552(7) Uani 1 1 d . . . . .
H31 H 0.270207 0.788599 0.810656 0.066 Uiso 1 1 calc R U . . .
C32 C 0.1915(3) 0.4225(3) 0.71713(19) 0.0822(10) Uani 1 1 d . . . . .
H32A H 0.163263 0.398471 0.759295 0.123 Uiso 1 1 calc R U . . .
H32B H 0.231767 0.488761 0.732176 0.123 Uiso 1 1 calc R U . . .
H32C H 0.232594 0.363176 0.704141 0.123 Uiso 1 1 calc R U . . .
C33 C 0.0447(3) 0.3428(3) 0.6219(2) 0.0810(10) Uani 1 1 d . . . . .
H33A H 0.018060 0.315900 0.664190 0.122 Uiso 1 1 calc R U . . .
H33B H 0.086611 0.285589 0.607387 0.122 Uiso 1 1 calc R U . . .
H33C H -0.009632 0.360004 0.578535 0.122 Uiso 1 1 calc R U . . .
C34 C 0.2201(3) 1.1491(3) 0.8771(2) 0.0818(10) Uani 1 1 d . . . . .
H34A H 0.231610 1.119539 0.928835 0.123 Uiso 1 1 calc R U . . .
H34B H 0.157125 1.188625 0.864904 0.123 Uiso 1 1 calc R U . . .
H34C H 0.273414 1.200169 0.873526 0.123 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 C5 1.727(3) . ?
O1 C25 1.211(3) . ?
N1 C9 1.320(3) . ?
N1 C2 1.366(4) . ?
N2 C16 1.338(3) . ?
N2 C17 1.344(3) . ?
C1 C2 1.405(4) . ?
C1 C6 1.415(4) . ?
C1 C7 1.432(3) . ?
C2 C3 1.420(4) . ?
C3 C4 1.363(4) . ?
C3 H3 0.9300 . ?
C4 C5 1.387(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.364(4) . ?
C6 H6 0.9300 . ?
C7 C8 1.373(3) . ?
C7 C10 1.490(4) . ?
C8 C9 1.434(4) . ?
C8 C16 1.490(3) . ?
C9 C21 1.493(4) . ?
C10 C11 1.378(4) . ?
C10 C15 1.382(4) . ?
C11 C12 1.381(4) . ?
C11 H11 0.9300 . ?
C12 C13 1.370(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.369(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.375(4) . ?
C14 H14 0.9300 . ?
C15 H15 0.9300 . ?
C16 C20 1.384(3) . ?
C17 C18 1.398(3) . ?
C17 C22 1.508(4) . ?
C18 C19 1.410(4) . ?
C18 C25 1.491(4) . ?
C19 C20 1.382(3) . ?
C19 C26 1.486(3) . ?
C20 H20 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.518(4) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 C24 1.509(4) . ?
C23 C32 1.524(4) . ?
C23 C33 1.531(4) . ?
C24 C25 1.501(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C26 C27 1.377(4) . ?
C26 C31 1.386(4) . ?
C27 C28 1.380(4) . ?
C27 H27 0.9300 . ?
C28 C29 1.378(4) . ?
C28 H28 0.9300 . ?
C29 C30 1.368(4) . ?
C29 C34 1.508(4) . ?
C30 C31 1.376(4) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
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
C9 N1 C2 118.4(2) . . ?
C16 N2 C17 117.4(2) . . ?
C2 C1 C6 119.1(2) . . ?
C2 C1 C7 118.0(2) . . ?
C6 C1 C7 122.9(3) . . ?
N1 C2 C1 123.2(2) . . ?
N1 C2 C3 118.1(3) . . ?
C1 C2 C3 118.8(3) . . ?
C4 C3 C2 120.9(3) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 119.7(3) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C6 C5 C4 121.7(3) . . ?
C6 C5 Cl1 120.0(3) . . ?
C4 C5 Cl1 118.3(2) . . ?
C5 C6 C1 119.9(3) . . ?
C5 C6 H6 120.1 . . ?
C1 C6 H6 120.1 . . ?
C8 C7 C1 117.9(2) . . ?
C8 C7 C10 121.5(2) . . ?
C1 C7 C10 120.6(2) . . ?
C7 C8 C9 120.1(2) . . ?
C7 C8 C16 120.5(2) . . ?
C9 C8 C16 119.4(2) . . ?
N1 C9 C8 122.3(3) . . ?
N1 C9 C21 117.1(3) . . ?
C8 C9 C21 120.6(3) . . ?
C11 C10 C15 118.7(3) . . ?
C11 C10 C7 120.7(2) . . ?
C15 C10 C7 120.5(2) . . ?
C10 C11 C12 120.5(3) . . ?
C10 C11 H11 119.8 . . ?
C12 C11 H11 119.8 . . ?
C13 C12 C11 120.1(3) . . ?
C13 C12 H12 119.9 . . ?
C11 C12 H12 119.9 . . ?
C14 C13 C12 119.9(3) . . ?
C14 C13 H13 120.1 . . ?
C12 C13 H13 120.1 . . ?
C13 C14 C15 120.2(3) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 H14 119.9 . . ?
C14 C15 C10 120.6(3) . . ?
C14 C15 H15 119.7 . . ?
C10 C15 H15 119.7 . . ?
N2 C16 C20 122.5(2) . . ?
N2 C16 C8 116.9(2) . . ?
C20 C16 C8 120.6(2) . . ?
N2 C17 C18 123.6(2) . . ?
N2 C17 C22 114.6(2) . . ?
C18 C17 C22 121.8(2) . . ?
C17 C18 C19 118.4(2) . . ?
C17 C18 C25 118.7(2) . . ?
C19 C18 C25 122.8(2) . . ?
C20 C19 C18 116.9(2) . . ?
C20 C19 C26 116.6(2) . . ?
C18 C19 C26 126.5(2) . . ?
C19 C20 C16 121.0(2) . . ?
C19 C20 H20 119.5 . . ?
C16 C20 H20 119.5 . . ?
C9 C21 H21A 109.5 . . ?
C9 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C9 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C17 C22 C23 114.8(2) . . ?
C17 C22 H22A 108.6 . . ?
C23 C22 H22A 108.6 . . ?
C17 C22 H22B 108.6 . . ?
C23 C22 H22B 108.6 . . ?
H22A C22 H22B 107.6 . . ?
C24 C23 C22 107.6(2) . . ?
C24 C23 C32 109.8(3) . . ?
C22 C23 C32 110.2(3) . . ?
C24 C23 C33 110.2(2) . . ?
C22 C23 C33 109.8(2) . . ?
C32 C23 C33 109.2(3) . . ?
C25 C24 C23 116.2(2) . . ?
C25 C24 H24A 108.2 . . ?
C23 C24 H24A 108.2 . . ?
C25 C24 H24B 108.2 . . ?
C23 C24 H24B 108.2 . . ?
H24A C24 H24B 107.4 . . ?
O1 C25 C18 122.0(3) . . ?
O1 C25 C24 120.4(3) . . ?
C18 C25 C24 117.5(3) . . ?
C27 C26 C31 117.8(2) . . ?
C27 C26 C19 120.6(2) . . ?
C31 C26 C19 121.2(2) . . ?
C26 C27 C28 120.7(3) . . ?
C26 C27 H27 119.7 . . ?
C28 C27 H27 119.7 . . ?
C29 C28 C27 121.5(3) . . ?
C29 C28 H28 119.3 . . ?
C27 C28 H28 119.3 . . ?
C30 C29 C28 117.7(3) . . ?
C30 C29 C34 122.0(3) . . ?
C28 C29 C34 120.4(3) . . ?
C29 C30 C31 121.6(3) . . ?
C29 C30 H30 119.2 . . ?
C31 C30 H30 119.2 . . ?
C30 C31 C26 120.8(3) . . ?
C30 C31 H31 119.6 . . ?
C26 C31 H31 119.6 . . ?
C23 C32 H32A 109.5 . . ?
C23 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C23 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C23 C33 H33A 109.5 . . ?
C23 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C23 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C29 C34 H34A 109.5 . . ?
C29 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C29 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
C9 N1 C2 C1 2.9(4) . . . . ?
C9 N1 C2 C3 -178.6(2) . . . . ?
C6 C1 C2 N1 176.5(2) . . . . ?
C7 C1 C2 N1 -4.5(4) . . . . ?
C6 C1 C2 C3 -2.0(4) . . . . ?
C7 C1 C2 C3 177.1(2) . . . . ?
N1 C2 C3 C4 -176.9(3) . . . . ?
C1 C2 C3 C4 1.6(4) . . . . ?
C2 C3 C4 C5 -0.3(5) . . . . ?
C3 C4 C5 C6 -0.7(5) . . . . ?
C3 C4 C5 Cl1 178.3(2) . . . . ?
C4 C5 C6 C1 0.3(4) . . . . ?
Cl1 C5 C6 C1 -178.7(2) . . . . ?
C2 C1 C6 C5 1.1(4) . . . . ?
C7 C1 C6 C5 -177.9(2) . . . . ?
C2 C1 C7 C8 1.5(3) . . . . ?
C6 C1 C7 C8 -179.5(2) . . . . ?
C2 C1 C7 C10 -177.1(2) . . . . ?
C6 C1 C7 C10 1.9(4) . . . . ?
C1 C7 C8 C9 2.6(4) . . . . ?
C10 C7 C8 C9 -178.8(2) . . . . ?
C1 C7 C8 C16 179.9(2) . . . . ?
C10 C7 C8 C16 -1.5(4) . . . . ?
C2 N1 C9 C8 1.5(4) . . . . ?
C2 N1 C9 C21 -176.4(3) . . . . ?
C7 C8 C9 N1 -4.4(4) . . . . ?
C16 C8 C9 N1 178.4(2) . . . . ?
C7 C8 C9 C21 173.5(3) . . . . ?
C16 C8 C9 C21 -3.8(4) . . . . ?
C8 C7 C10 C11 110.8(3) . . . . ?
C1 C7 C10 C11 -70.7(3) . . . . ?
C8 C7 C10 C15 -67.6(3) . . . . ?
C1 C7 C10 C15 111.0(3) . . . . ?
C15 C10 C11 C12 1.0(4) . . . . ?
C7 C10 C11 C12 -177.3(3) . . . . ?
C10 C11 C12 C13 -1.6(5) . . . . ?
C11 C12 C13 C14 0.9(5) . . . . ?
C12 C13 C14 C15 0.4(5) . . . . ?
C13 C14 C15 C10 -0.9(5) . . . . ?
C11 C10 C15 C14 0.2(4) . . . . ?
C7 C10 C15 C14 178.6(3) . . . . ?
C17 N2 C16 C20 2.7(4) . . . . ?
C17 N2 C16 C8 -178.3(2) . . . . ?
C7 C8 C16 N2 120.3(3) . . . . ?
C9 C8 C16 N2 -62.4(3) . . . . ?
C7 C8 C16 C20 -60.7(3) . . . . ?
C9 C8 C16 C20 116.6(3) . . . . ?
C16 N2 C17 C18 0.3(4) . . . . ?
C16 N2 C17 C22 180.0(2) . . . . ?
N2 C17 C18 C19 -3.6(4) . . . . ?
C22 C17 C18 C19 176.8(2) . . . . ?
N2 C17 C18 C25 172.6(2) . . . . ?
C22 C17 C18 C25 -7.0(4) . . . . ?
C17 C18 C19 C20 3.7(4) . . . . ?
C25 C18 C19 C20 -172.3(2) . . . . ?
C17 C18 C19 C26 -175.2(2) . . . . ?
C25 C18 C19 C26 8.9(4) . . . . ?
C18 C19 C20 C16 -0.9(4) . . . . ?
C26 C19 C20 C16 178.0(2) . . . . ?
N2 C16 C20 C19 -2.4(4) . . . . ?
C8 C16 C20 C19 178.6(2) . . . . ?
N2 C17 C22 C23 158.8(2) . . . . ?
C18 C17 C22 C23 -21.5(4) . . . . ?
C17 C22 C23 C24 49.5(3) . . . . ?
C17 C22 C23 C32 -70.1(3) . . . . ?
C17 C22 C23 C33 169.5(3) . . . . ?
C22 C23 C24 C25 -53.3(3) . . . . ?
C32 C23 C24 C25 66.7(3) . . . . ?
C33 C23 C24 C25 -173.0(3) . . . . ?
C17 C18 C25 O1 -171.5(3) . . . . ?
C19 C18 C25 O1 4.4(4) . . . . ?
C17 C18 C25 C24 4.1(4) . . . . ?
C19 C18 C25 C24 -179.9(3) . . . . ?
C23 C24 C25 O1 -156.5(3) . . . . ?
C23 C24 C25 C18 27.8(4) . . . . ?
C20 C19 C26 C27 61.1(3) . . . . ?
C18 C19 C26 C27 -120.1(3) . . . . ?
C20 C19 C26 C31 -111.1(3) . . . . ?
C18 C19 C26 C31 67.7(4) . . . . ?
C31 C26 C27 C28 -0.7(4) . . . . ?
C19 C26 C27 C28 -173.3(3) . . . . ?
C26 C27 C28 C29 1.6(4) . . . . ?
C27 C28 C29 C30 -1.6(4) . . . . ?
C27 C28 C29 C34 178.2(3) . . . . ?
C28 C29 C30 C31 0.8(4) . . . . ?
C34 C29 C30 C31 -179.0(3) . . . . ?
C29 C30 C31 C26 0.0(4) . . . . ?
C27 C26 C31 C30 -0.1(4) . . . . ?
C19 C26 C31 C30 172.4(3) . . . . ?

_refine_diff_density_max         0.221
_refine_diff_density_min         -0.394
_refine_diff_density_rms         0.043



