# 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. 
# 
#######################################################################

data_aa
_audit_block_doi                 10.5517/ccdc.csd.cc2qsz7r
_database_code_depnum_ccdc_archive 'CCDC 2526445'
loop_
_audit_author_name
_audit_author_address
'Wenhui Wu'
;Dalian University of Technology
China
;
_audit_update_record             
;
2026-02-26 deposited with the CCDC.	2026-04-08 downloaded from the CCDC.
;
_audit_creation_date             2026-01-17
_audit_creation_method           
;
Olex2 1.5
(compiled 2025.07.13 svn.rb7424aed for OlexSys, GUI svn.r7314)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H31 Cl N5 O3'
_chemical_formula_sum            'C34 H31 Cl N5 O3'
_chemical_formula_weight         593.09
_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'
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'

_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                   8.5157(11)
_cell_length_b                   12.5173(16)
_cell_length_c                   13.9114(17)
_cell_angle_alpha                90.342(3)
_cell_angle_beta                 91.011(4)
_cell_angle_gamma                97.382(4)
_cell_volume                     1470.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8079
_cell_measurement_temperature    120.00
_cell_measurement_theta_max      25.49
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.983
_exptl_absorpt_coefficient_mu    0.175
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6045
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1558 before and 0.0769 after correction.
The Ratio of minimum to maximum transmission is 0.8110.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.340
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             622
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0806
_diffrn_reflns_av_unetI/netI     0.0736
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            27868
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.543
_diffrn_reflns_theta_min         2.190
_diffrn_ambient_temperature      120.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4326
_reflns_number_total             6038
_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       'SAINT V8.41 (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.41 (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.744
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     391
_refine_ls_number_reflns         6038
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0576
_refine_ls_restrained_S_all      1.051
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0698P)²+0.7495P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1369
_refine_ls_wR_factor_ref         0.1554
_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:
 C00L(H00A,H00B)
2.b Aromatic/amide H refined with riding coordinates:
 N006(H006), N007(H007), C00K(H00K), C00M(H00M), C00O(H00O), C00P(H00P),
 C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00V(H00V), C00W(H00W),
 C00Y(H00Y), C00Z(H00Z), C010(H010), C011(H011), C012(H012), C014(H014),
 C015(H015), C016(H016)
2.c Idealised Me refined as rotating group:
 C00X(H00C,H00D,H00E), C013(H01A,H01B,H01C), C017(H01D,H01E,H01F)
;
_atom_sites_solution_hydrogens   geom
_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
Cl01 Cl 0.28427(8) 0.04271(5) -0.01111(4) 0.03119(19) Uani 1 1 d . . . . .
O002 O 0.27094(19) 0.02027(12) 0.78077(12) 0.0238(4) Uani 1 1 d . . . . .
O003 O -0.06383(19) 0.13047(12) 0.43078(12) 0.0242(4) Uani 1 1 d . . . . .
O004 O 0.1572(2) 0.31677(12) 0.61458(12) 0.0264(4) Uani 1 1 d . . . . .
N005 N 0.2340(2) 0.19048(14) 0.72389(14) 0.0199(4) Uani 1 1 d . . . . .
N006 N 0.2602(2) 0.31815(15) 0.37816(14) 0.0235(5) Uani 1 1 d . . . . .
H006 H 0.304292 0.376732 0.349636 0.028 Uiso 1 1 calc R U . . .
N007 N 0.2616(2) 0.05961(14) 0.61925(14) 0.0204(4) Uani 1 1 d . . . . .
H007 H 0.295297 0.003004 0.592645 0.024 Uiso 1 1 calc R U . . .
N008 N 0.2004(2) 0.14547(14) 0.57043(14) 0.0206(4) Uani 1 1 d . . . . .
N009 N 0.1013(2) 0.27131(15) 0.36459(14) 0.0230(5) Uani 1 1 d . . . . .
C00A C 0.2579(3) 0.08234(17) 0.71650(17) 0.0193(5) Uani 1 1 d . . . . .
C00B C 0.3300(3) 0.26238(17) 0.43826(17) 0.0197(5) Uani 1 1 d . . . . .
C00C C 0.4944(3) 0.29394(18) 0.46918(17) 0.0215(5) Uani 1 1 d . . . . .
C00D C 0.0653(3) 0.18449(17) 0.42124(17) 0.0208(5) Uani 1 1 d . . . . .
C00E C 0.3326(3) 0.29656(17) 0.87094(17) 0.0229(5) Uani 1 1 d . . . . .
C00F C 0.1924(3) 0.22888(18) 0.63421(17) 0.0214(5) Uani 1 1 d . . . . .
C00G C 0.2721(3) 0.06067(17) 0.31263(17) 0.0213(5) Uani 1 1 d . . . . .
C00H C 0.0033(3) 0.32108(18) 0.29955(17) 0.0226(5) Uani 1 1 d . . . . .
C00I C 0.2084(3) 0.23998(18) 0.81530(17) 0.0219(5) Uani 1 1 d . . . . .
C00J C 0.2217(3) 0.16230(17) 0.46831(17) 0.0205(5) Uani 1 1 d . . . . .
C00K C 0.5747(3) 0.23041(19) 0.52986(18) 0.0256(6) Uani 1 1 d . . . . .
H00K H 0.522470 0.163574 0.551765 0.031 Uiso 1 1 calc R U . . .
C00L C 0.2668(3) 0.05795(18) 0.42028(17) 0.0231(5) Uani 1 1 d . . . . .
H00A H 0.371932 0.044839 0.445577 0.028 Uiso 1 1 calc R U . . .
H00B H 0.189097 -0.003612 0.439437 0.028 Uiso 1 1 calc R U . . .
C00M C 0.7298(3) 0.2638(2) 0.55854(19) 0.0283(6) Uani 1 1 d . . . . .
H00M H 0.783290 0.219663 0.599894 0.034 Uiso 1 1 calc R U . . .
C00N C 0.2798(3) 0.05408(18) 0.11293(18) 0.0242(5) Uani 1 1 d . . . . .
C00O C 0.1359(3) 0.0348(2) 0.15831(18) 0.0288(6) Uani 1 1 d . . . . .
H00O H 0.039913 0.020723 0.121996 0.035 Uiso 1 1 calc R U . . .
C00P C 0.0538(3) 0.22356(19) 0.84770(18) 0.0259(6) Uani 1 1 d . . . . .
H00P H -0.027375 0.187175 0.807360 0.031 Uiso 1 1 calc R U . . .
C00Q C 0.1348(3) 0.0366(2) 0.25718(19) 0.0288(6) Uani 1 1 d . . . . .
H00Q H 0.036535 0.020672 0.288650 0.035 Uiso 1 1 calc R U . . .
C00R C 0.4191(3) 0.07957(19) 0.16527(18) 0.0266(6) Uani 1 1 d . . . . .
H00R H 0.517213 0.094093 0.133446 0.032 Uiso 1 1 calc R U . . .
C00S C 0.2888(3) 0.33017(19) 0.96107(19) 0.0307(6) Uani 1 1 d . . . . .
H00S H 0.368532 0.367352 1.001937 0.037 Uiso 1 1 calc R U . . .
C00T C 0.5733(3) 0.39290(19) 0.43862(19) 0.0279(6) Uani 1 1 d . . . . .
H00T H 0.519927 0.437834 0.398001 0.033 Uiso 1 1 calc R U . . .
C00U C 0.5043(3) 0.32193(19) 0.83650(18) 0.0268(6) Uani 1 1 d . . . . .
C00V C 0.4141(3) 0.08375(18) 0.26495(18) 0.0247(6) Uani 1 1 d . . . . .
H00V H 0.509382 0.102722 0.301070 0.030 Uiso 1 1 calc R U . . .
C00W C -0.1224(3) 0.2598(2) 0.2521(2) 0.0341(7) Uani 1 1 d . . . . .
H00W H -0.143905 0.184594 0.263093 0.041 Uiso 1 1 calc R U . . .
C00X C 0.5779(3) 0.2192(2) 0.8146(2) 0.0329(6) Uani 1 1 d . . . . .
H00C H 0.562390 0.170070 0.869214 0.049 Uiso 1 1 calc R U . . .
H00D H 0.691432 0.237769 0.803719 0.049 Uiso 1 1 calc R U . . .
H00E H 0.526800 0.184046 0.756965 0.049 Uiso 1 1 calc R U . . .
C00Y C 0.0363(3) 0.43022(19) 0.28229(19) 0.0296(6) Uani 1 1 d . . . . .
H00Y H 0.123398 0.471618 0.314186 0.036 Uiso 1 1 calc R U . . .
C00Z C 0.7287(3) 0.4253(2) 0.4675(2) 0.0319(6) Uani 1 1 d . . . . .
H00Z H 0.781845 0.492099 0.446208 0.038 Uiso 1 1 calc R U . . .
C010 C 0.8071(3) 0.3607(2) 0.52739(19) 0.0301(6) Uani 1 1 d . . . . .
H010 H 0.913792 0.383043 0.546942 0.036 Uiso 1 1 calc R U . . .
C011 C 0.1350(3) 0.3123(2) 0.9945(2) 0.0341(7) Uani 1 1 d . . . . .
H011 H 0.111719 0.336770 1.056790 0.041 Uiso 1 1 calc R U . . .
C012 C -0.0574(3) 0.4786(2) 0.2188(2) 0.0340(6) Uani 1 1 d . . . . .
H012 H -0.035543 0.553838 0.207582 0.041 Uiso 1 1 calc R U . . .
C013 C 0.5071(3) 0.3944(2) 0.7477(2) 0.0341(7) Uani 1 1 d . . . . .
H01A H 0.439459 0.357580 0.696683 0.051 Uiso 1 1 calc R U . . .
H01B H 0.615933 0.409585 0.724907 0.051 Uiso 1 1 calc R U . . .
H01C H 0.467886 0.462105 0.764684 0.051 Uiso 1 1 calc R U . . .
C014 C 0.0162(3) 0.2590(2) 0.93699(19) 0.0314(6) Uani 1 1 d . . . . .
H014 H -0.089639 0.246952 0.958729 0.038 Uiso 1 1 calc R U . . .
C015 C -0.1830(3) 0.4188(2) 0.1711(2) 0.0363(7) Uani 1 1 d . . . . .
H015 H -0.246615 0.452292 0.126591 0.044 Uiso 1 1 calc R U . . .
C016 C -0.2154(3) 0.3095(2) 0.1890(2) 0.0407(7) Uani 1 1 d . . . . .
H016 H -0.302848 0.268275 0.157266 0.049 Uiso 1 1 calc R U . . .
C017 C 0.6107(3) 0.3835(2) 0.9142(2) 0.0421(7) Uani 1 1 d . . . . .
H01D H 0.568892 0.450647 0.930369 0.063 Uiso 1 1 calc R U . . .
H01E H 0.718413 0.400243 0.890064 0.063 Uiso 1 1 calc R U . . .
H01F H 0.612706 0.338996 0.971828 0.063 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
Cl01 C00N 1.732(3) . ?
O002 C00A 1.201(3) . ?
O003 C00D 1.224(3) . ?
O004 C00F 1.209(3) . ?
N005 C00A 1.398(3) . ?
N005 C00F 1.396(3) . ?
N005 C00I 1.444(3) . ?
N006 H006 0.8800 . ?
N006 N009 1.412(3) . ?
N006 C00B 1.279(3) . ?
N007 H007 0.8800 . ?
N007 N008 1.424(3) . ?
N007 C00A 1.382(3) . ?
N008 C00F 1.375(3) . ?
N008 C00J 1.449(3) . ?
N009 C00D 1.353(3) . ?
N009 C00H 1.420(3) . ?
C00B C00C 1.461(3) . ?
C00B C00J 1.522(3) . ?
C00C C00K 1.392(3) . ?
C00C C00T 1.403(3) . ?
C00D C00J 1.532(3) . ?
C00E C00I 1.411(3) . ?
C00E C00S 1.392(3) . ?
C00E C00U 1.541(3) . ?
C00G C00L 1.499(3) . ?
C00G C00Q 1.389(3) . ?
C00G C00V 1.387(3) . ?
C00H C00W 1.388(3) . ?
C00H C00Y 1.382(3) . ?
C00I C00P 1.390(3) . ?
C00J C00L 1.558(3) . ?
C00K H00K 0.9500 . ?
C00K C00M 1.384(3) . ?
C00L H00A 0.9900 . ?
C00L H00B 0.9900 . ?
C00M H00M 0.9500 . ?
C00M C010 1.380(3) . ?
C00N C00O 1.382(3) . ?
C00N C00R 1.381(3) . ?
C00O H00O 0.9500 . ?
C00O C00Q 1.376(4) . ?
C00P H00P 0.9500 . ?
C00P C014 1.373(4) . ?
C00Q H00Q 0.9500 . ?
C00R H00R 0.9500 . ?
C00R C00V 1.389(3) . ?
C00S H00S 0.9500 . ?
C00S C011 1.389(4) . ?
C00T H00T 0.9500 . ?
C00T C00Z 1.386(3) . ?
C00U C00X 1.532(3) . ?
C00U C013 1.536(4) . ?
C00U C017 1.537(4) . ?
C00V H00V 0.9500 . ?
C00W H00W 0.9500 . ?
C00W C016 1.376(4) . ?
C00X H00C 0.9800 . ?
C00X H00D 0.9800 . ?
C00X H00E 0.9800 . ?
C00Y H00Y 0.9500 . ?
C00Y C012 1.375(4) . ?
C00Z H00Z 0.9500 . ?
C00Z C010 1.386(4) . ?
C010 H010 0.9500 . ?
C011 H011 0.9500 . ?
C011 C014 1.378(4) . ?
C012 H012 0.9500 . ?
C012 C015 1.381(4) . ?
C013 H01A 0.9800 . ?
C013 H01B 0.9800 . ?
C013 H01C 0.9800 . ?
C014 H014 0.9500 . ?
C015 H015 0.9500 . ?
C015 C016 1.386(4) . ?
C016 H016 0.9500 . ?
C017 H01D 0.9800 . ?
C017 H01E 0.9800 . ?
C017 H01F 0.9800 . ?

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
C00A N005 C00I 121.77(19) . . ?
C00F N005 C00A 110.22(18) . . ?
C00F N005 C00I 125.36(19) . . ?
N009 N006 H006 125.2 . . ?
C00B N006 H006 125.2 . . ?
C00B N006 N009 109.59(18) . . ?
N008 N007 H007 126.6 . . ?
C00A N007 H007 126.6 . . ?
C00A N007 N008 106.79(17) . . ?
N007 N008 C00J 121.71(18) . . ?
C00F N008 N007 109.07(18) . . ?
C00F N008 C00J 122.56(19) . . ?
N006 N009 C00H 118.38(18) . . ?
C00D N009 N006 111.84(19) . . ?
C00D N009 C00H 129.7(2) . . ?
O002 C00A N005 127.7(2) . . ?
O002 C00A N007 126.2(2) . . ?
N007 C00A N005 106.14(19) . . ?
N006 C00B C00C 121.9(2) . . ?
N006 C00B C00J 111.2(2) . . ?
C00C C00B C00J 126.9(2) . . ?
C00K C00C C00B 122.3(2) . . ?
C00K C00C C00T 118.7(2) . . ?
C00T C00C C00B 119.0(2) . . ?
O003 C00D N009 127.9(2) . . ?
O003 C00D C00J 126.0(2) . . ?
N009 C00D C00J 106.11(19) . . ?
C00I C00E C00U 123.9(2) . . ?
C00S C00E C00I 114.8(2) . . ?
C00S C00E C00U 121.2(2) . . ?
O004 C00F N005 128.3(2) . . ?
O004 C00F N008 126.0(2) . . ?
N008 C00F N005 105.73(19) . . ?
C00Q C00G C00L 120.8(2) . . ?
C00V C00G C00L 121.5(2) . . ?
C00V C00G C00Q 117.7(2) . . ?
C00W C00H N009 120.1(2) . . ?
C00Y C00H N009 119.5(2) . . ?
C00Y C00H C00W 120.4(2) . . ?
C00E C00I N005 122.7(2) . . ?
C00P C00I N005 115.5(2) . . ?
C00P C00I C00E 121.8(2) . . ?
N008 C00J C00B 117.17(18) . . ?
N008 C00J C00D 109.69(19) . . ?
N008 C00J C00L 109.83(18) . . ?
C00B C00J C00D 100.35(18) . . ?
C00B C00J C00L 112.17(19) . . ?
C00D C00J C00L 106.77(18) . . ?
C00C C00K H00K 119.7 . . ?
C00M C00K C00C 120.6(2) . . ?
C00M C00K H00K 119.7 . . ?
C00G C00L C00J 114.77(19) . . ?
C00G C00L H00A 108.6 . . ?
C00G C00L H00B 108.6 . . ?
C00J C00L H00A 108.6 . . ?
C00J C00L H00B 108.6 . . ?
H00A C00L H00B 107.6 . . ?
C00K C00M H00M 119.8 . . ?
C010 C00M C00K 120.4(2) . . ?
C010 C00M H00M 119.8 . . ?
C00O C00N Cl01 119.04(19) . . ?
C00R C00N Cl01 120.03(19) . . ?
C00R C00N C00O 120.9(2) . . ?
C00N C00O H00O 120.7 . . ?
C00Q C00O C00N 118.6(2) . . ?
C00Q C00O H00O 120.7 . . ?
C00I C00P H00P 119.4 . . ?
C014 C00P C00I 121.2(2) . . ?
C014 C00P H00P 119.4 . . ?
C00G C00Q H00Q 118.8 . . ?
C00O C00Q C00G 122.3(2) . . ?
C00O C00Q H00Q 118.8 . . ?
C00N C00R H00R 120.4 . . ?
C00N C00R C00V 119.3(2) . . ?
C00V C00R H00R 120.4 . . ?
C00E C00S H00S 118.2 . . ?
C011 C00S C00E 123.6(2) . . ?
C011 C00S H00S 118.2 . . ?
C00C C00T H00T 119.9 . . ?
C00Z C00T C00C 120.2(2) . . ?
C00Z C00T H00T 119.9 . . ?
C00X C00U C00E 111.87(19) . . ?
C00X C00U C013 110.8(2) . . ?
C00X C00U C017 106.3(2) . . ?
C013 C00U C00E 109.3(2) . . ?
C013 C00U C017 107.4(2) . . ?
C017 C00U C00E 111.0(2) . . ?
C00G C00V C00R 121.1(2) . . ?
C00G C00V H00V 119.5 . . ?
C00R C00V H00V 119.5 . . ?
C00H C00W H00W 120.4 . . ?
C016 C00W C00H 119.2(2) . . ?
C016 C00W H00W 120.4 . . ?
C00U C00X H00C 109.5 . . ?
C00U C00X H00D 109.5 . . ?
C00U C00X H00E 109.5 . . ?
H00C C00X H00D 109.5 . . ?
H00C C00X H00E 109.5 . . ?
H00D C00X H00E 109.5 . . ?
C00H C00Y H00Y 120.1 . . ?
C012 C00Y C00H 119.8(2) . . ?
C012 C00Y H00Y 120.1 . . ?
C00T C00Z H00Z 119.8 . . ?
C00T C00Z C010 120.3(2) . . ?
C010 C00Z H00Z 119.8 . . ?
C00M C010 C00Z 119.8(2) . . ?
C00M C010 H010 120.1 . . ?
C00Z C010 H010 120.1 . . ?
C00S C011 H011 120.1 . . ?
C014 C011 C00S 119.8(2) . . ?
C014 C011 H011 120.1 . . ?
C00Y C012 H012 119.7 . . ?
C00Y C012 C015 120.5(2) . . ?
C015 C012 H012 119.7 . . ?
C00U C013 H01A 109.5 . . ?
C00U C013 H01B 109.5 . . ?
C00U C013 H01C 109.5 . . ?
H01A C013 H01B 109.5 . . ?
H01A C013 H01C 109.5 . . ?
H01B C013 H01C 109.5 . . ?
C00P C014 C011 118.8(2) . . ?
C00P C014 H014 120.6 . . ?
C011 C014 H014 120.6 . . ?
C012 C015 H015 120.3 . . ?
C012 C015 C016 119.3(2) . . ?
C016 C015 H015 120.3 . . ?
C00W C016 C015 120.8(2) . . ?
C00W C016 H016 119.6 . . ?
C015 C016 H016 119.6 . . ?
C00U C017 H01D 109.5 . . ?
C00U C017 H01E 109.5 . . ?
C00U C017 H01F 109.5 . . ?
H01D C017 H01E 109.5 . . ?
H01D C017 H01F 109.5 . . ?
H01E C017 H01F 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
Cl01 C00N C00O C00Q 175.44(19) . . . . ?
Cl01 C00N C00R C00V -177.20(18) . . . . ?
O003 C00D C00J N008 -49.9(3) . . . . ?
O003 C00D C00J C00B -173.9(2) . . . . ?
O003 C00D C00J C00L 69.0(3) . . . . ?
N005 C00I C00P C014 174.7(2) . . . . ?
N006 N009 C00D O003 175.2(2) . . . . ?
N006 N009 C00D C00J -7.8(2) . . . . ?
N006 N009 C00H C00W 152.0(2) . . . . ?
N006 N009 C00H C00Y -26.5(3) . . . . ?
N006 C00B C00C C00K -175.9(2) . . . . ?
N006 C00B C00C C00T 5.7(3) . . . . ?
N006 C00B C00J N008 -126.5(2) . . . . ?
N006 C00B C00J C00D -7.9(2) . . . . ?
N006 C00B C00J C00L 105.1(2) . . . . ?
N007 N008 C00F O004 174.1(2) . . . . ?
N007 N008 C00F N005 -5.6(2) . . . . ?
N007 N008 C00J C00B -111.5(2) . . . . ?
N007 N008 C00J C00D 135.07(19) . . . . ?
N007 N008 C00J C00L 18.0(3) . . . . ?
N008 N007 C00A O002 164.8(2) . . . . ?
N008 N007 C00A N005 -14.5(2) . . . . ?
N008 C00J C00L C00G 172.68(19) . . . . ?
N009 N006 C00B C00C -177.6(2) . . . . ?
N009 N006 C00B C00J 3.8(3) . . . . ?
N009 C00D C00J N008 132.97(19) . . . . ?
N009 C00D C00J C00B 9.0(2) . . . . ?
N009 C00D C00J C00L -108.1(2) . . . . ?
N009 C00H C00W C016 -179.6(2) . . . . ?
N009 C00H C00Y C012 179.4(2) . . . . ?
C00A N005 C00F O004 176.8(2) . . . . ?
C00A N005 C00F N008 -3.6(2) . . . . ?
C00A N005 C00I C00E 93.7(3) . . . . ?
C00A N005 C00I C00P -83.1(3) . . . . ?
C00A N007 N008 C00F 12.8(2) . . . . ?
C00A N007 N008 C00J 164.78(18) . . . . ?
C00B N006 N009 C00D 2.7(3) . . . . ?
C00B N006 N009 C00H -179.6(2) . . . . ?
C00B C00C C00K C00M -179.2(2) . . . . ?
C00B C00C C00T C00Z 179.4(2) . . . . ?
C00B C00J C00L C00G -55.2(3) . . . . ?
C00C C00B C00J N008 55.0(3) . . . . ?
C00C C00B C00J C00D 173.6(2) . . . . ?
C00C C00B C00J C00L -73.4(3) . . . . ?
C00C C00K C00M C010 0.1(4) . . . . ?
C00C C00T C00Z C010 -0.5(4) . . . . ?
C00D N009 C00H C00W -30.8(4) . . . . ?
C00D N009 C00H C00Y 150.8(2) . . . . ?
C00D C00J C00L C00G 53.8(2) . . . . ?
C00E C00I C00P C014 -2.1(4) . . . . ?
C00E C00S C011 C014 -0.2(4) . . . . ?
C00F N005 C00A O002 -167.8(2) . . . . ?
C00F N005 C00A N007 11.5(2) . . . . ?
C00F N005 C00I C00E -106.6(3) . . . . ?
C00F N005 C00I C00P 76.6(3) . . . . ?
C00F N008 C00J C00B 36.8(3) . . . . ?
C00F N008 C00J C00D -76.7(2) . . . . ?
C00F N008 C00J C00L 166.3(2) . . . . ?
C00H N009 C00D O003 -2.2(4) . . . . ?
C00H N009 C00D C00J 174.9(2) . . . . ?
C00H C00W C016 C015 1.2(5) . . . . ?
C00H C00Y C012 C015 -0.8(4) . . . . ?
C00I N005 C00A O002 -5.3(4) . . . . ?
C00I N005 C00A N007 173.93(19) . . . . ?
C00I N005 C00F O004 15.1(4) . . . . ?
C00I N005 C00F N008 -165.25(19) . . . . ?
C00I C00E C00S C011 -1.3(4) . . . . ?
C00I C00E C00U C00X -60.9(3) . . . . ?
C00I C00E C00U C013 62.3(3) . . . . ?
C00I C00E C00U C017 -179.5(2) . . . . ?
C00I C00P C014 C011 0.4(4) . . . . ?
C00J N008 C00F O004 22.3(4) . . . . ?
C00J N008 C00F N005 -157.32(19) . . . . ?
C00J C00B C00C C00K 2.4(4) . . . . ?
C00J C00B C00C C00T -176.0(2) . . . . ?
C00K C00C C00T C00Z 0.9(4) . . . . ?
C00K C00M C010 C00Z 0.4(4) . . . . ?
C00L C00G C00Q C00O -177.8(2) . . . . ?
C00L C00G C00V C00R 176.0(2) . . . . ?
C00N C00O C00Q C00G 2.4(4) . . . . ?
C00N C00R C00V C00G 1.3(4) . . . . ?
C00O C00N C00R C00V 1.3(4) . . . . ?
C00Q C00G C00L C00J -83.2(3) . . . . ?
C00Q C00G C00V C00R -2.0(3) . . . . ?
C00R C00N C00O C00Q -3.0(4) . . . . ?
C00S C00E C00I N005 -174.2(2) . . . . ?
C00S C00E C00I C00P 2.4(3) . . . . ?
C00S C00E C00U C00X 119.9(2) . . . . ?
C00S C00E C00U C013 -116.9(2) . . . . ?
C00S C00E C00U C017 1.3(3) . . . . ?
C00S C011 C014 C00P 0.7(4) . . . . ?
C00T C00C C00K C00M -0.7(4) . . . . ?
C00T C00Z C010 C00M -0.2(4) . . . . ?
C00U C00E C00I N005 6.6(3) . . . . ?
C00U C00E C00I C00P -176.8(2) . . . . ?
C00U C00E C00S C011 178.0(2) . . . . ?
C00V C00G C00L C00J 98.9(3) . . . . ?
C00V C00G C00Q C00O 0.1(4) . . . . ?
C00W C00H C00Y C012 1.0(4) . . . . ?
C00Y C00H C00W C016 -1.2(4) . . . . ?
C00Y C012 C015 C016 0.9(4) . . . . ?
C012 C015 C016 C00W -1.1(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
