# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_1
_audit_block_doi                 10.5517/ccdc.csd.cc2bl2qr
_database_code_depnum_ccdc_archive 'CCDC 2162334'
loop_
_audit_author_name
_audit_author_address
'Xiaoyu Zhao'
;Xinjiang University
China
;
_audit_update_record             
;
2022-03-27 deposited with the CCDC.	2022-06-06 downloaded from the CCDC.
;
_audit_creation_date             2022-03-26
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C H2 Cl2, C34 H23 N O3'
_chemical_formula_sum            'C35 H25 Cl2 N O3'
_chemical_formula_weight         578.46
_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                   8.3400(8)
_cell_length_b                   12.8996(14)
_cell_length_c                   14.2181(15)
_cell_angle_alpha                73.215(3)
_cell_angle_beta                 73.872(3)
_cell_angle_gamma                85.302(3)
_cell_volume                     1406.8(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3534
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      24.942
_cell_measurement_theta_min      2.560
_shelx_estimated_absorpt_T_max   0.971
_shelx_estimated_absorpt_T_min   0.924
_exptl_absorpt_coefficient_mu    0.269
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.7081
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0731 before and 0.0636 after correction.
The Ratio of minimum to maximum transmission is 0.9502.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            violet
_exptl_crystal_colour_primary    violet
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0808
_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            24276
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.045
_diffrn_reflns_theta_max         25.045
_diffrn_reflns_theta_min         2.542
_diffrn_ambient_temperature      120.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_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
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3102
_reflns_number_total             4959
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         4959
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1049
_refine_ls_R_factor_gt           0.0593
_refine_ls_restrained_S_all      1.019
_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)+(0.0699P)²+1.0113P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1377
_refine_ls_wR_factor_ref         0.1650
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C015(H01D,H01E)
2.b Aromatic/amide H refined with riding coordinates:
 C00G(H00G), C00J(H00J), C00K(H00K), C00L(H00L), C00O(H00O), C00P(H00P),
 C00Q(H00Q), C00R(H00R), C00S(H00S), C00T(H00T), C00V(H00V), C00X(H00X),
 C00Y(H00Y), C010(H010), C012(H012), C013(H013), C014(H014)
2.c Idealised Me refined as rotating group:
 C00U(H00A,H00B,H00C), C011(H01A,H01B,H01C)
;
_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
Cl1 Cl 0.92758(14) 1.08118(9) 0.58928(10) 0.0700(4) Uani 1 1 d . . . . .
Cl Cl 0.61342(14) 1.04682(10) 0.74843(9) 0.0705(4) Uani 1 1 d . . . . .
O003 O 0.9788(3) 0.81734(17) 1.18179(17) 0.0334(5) Uani 1 1 d . . . . .
O004 O 0.5515(3) 0.35967(18) 0.73661(17) 0.0348(6) Uani 1 1 d . . . . .
O005 O 0.2148(3) 0.6586(2) 0.51446(17) 0.0448(7) Uani 1 1 d . . . . .
N006 N 0.8260(3) 0.7731(2) 1.0450(2) 0.0311(7) Uani 1 1 d . . . . .
C007 C 0.6062(4) 0.7046(2) 0.8366(2) 0.0246(7) Uani 1 1 d . . . . .
C008 C 0.8994(4) 0.6891(2) 1.1066(2) 0.0254(7) Uani 1 1 d . . . . .
C009 C 0.7646(4) 0.7534(2) 0.8011(2) 0.0271(7) Uani 1 1 d . . . . .
C00A C 0.5293(4) 0.6763(2) 0.7634(2) 0.0257(7) Uani 1 1 d . . . . .
C00B C 0.5191(4) 0.6795(2) 0.9399(2) 0.0247(7) Uani 1 1 d . . . . .
C00C C 0.4563(4) 0.5405(2) 0.6945(2) 0.0249(7) Uani 1 1 d . . . . .
C00D C 0.3740(4) 0.6192(3) 0.6346(2) 0.0286(7) Uani 1 1 d . . . . .
C00E C 0.8073(4) 0.8757(2) 1.0629(2) 0.0259(7) Uani 1 1 d . . . . .
C00F C 0.7489(4) 0.7508(2) 0.9739(2) 0.0271(7) Uani 1 1 d . . . . .
C00G C 0.5326(4) 0.5700(3) 0.7589(2) 0.0252(7) Uani 1 1 d . . . . .
H00G H 0.587799 0.516256 0.800423 0.030 Uiso 1 1 calc R U . . .
C00H C 0.4663(4) 0.4259(3) 0.6912(2) 0.0270(7) Uani 1 1 d . . . . .
C00I C 0.9752(4) 0.7129(2) 1.1740(2) 0.0258(7) Uani 1 1 d . . . . .
C00J C 0.5918(4) 0.7041(2) 1.0082(2) 0.0265(7) Uani 1 1 d . . . . .
H00J H 0.533457 0.688824 1.078319 0.032 Uiso 1 1 calc R U . . .
C00K C 0.8336(4) 0.7755(2) 0.8719(2) 0.0275(7) Uani 1 1 d . . . . .
H00K H 0.940689 0.808118 0.849634 0.033 Uiso 1 1 calc R U . . .
C00L C 0.9021(4) 0.5825(2) 1.1033(2) 0.0290(7) Uani 1 1 d . . . . .
H00L H 0.851404 0.564272 1.058067 0.035 Uiso 1 1 calc R U . . .
C00M C 0.3695(4) 0.3959(3) 0.6294(2) 0.0293(8) Uani 1 1 d . . . . .
C00N C 0.8817(4) 0.8953(2) 1.1326(2) 0.0277(7) Uani 1 1 d . . . . .
C00O C 0.7196(4) 0.9595(2) 1.0132(2) 0.0291(7) Uani 1 1 d . . . . .
H00O H 0.667855 0.948208 0.965312 0.035 Uiso 1 1 calc R U . . .
C00P C 0.7062(4) 1.0594(3) 1.0326(3) 0.0328(8) Uani 1 1 d . . . . .
H00P H 0.647263 1.116334 0.996953 0.039 Uiso 1 1 calc R U . . .
C00Q C 0.9780(4) 0.5021(3) 1.1653(2) 0.0309(8) Uani 1 1 d . . . . .
H00Q H 0.978939 0.429429 1.162245 0.037 Uiso 1 1 calc R U . . .
C00R C 1.0521(4) 0.5276(3) 1.2312(2) 0.0318(8) Uani 1 1 d . . . . .
H00R H 1.103450 0.472381 1.273756 0.038 Uiso 1 1 calc R U . . .
C00S C 1.0517(4) 0.6336(3) 1.2355(2) 0.0293(7) Uani 1 1 d . . . . .
H00S H 1.103663 0.651468 1.280329 0.035 Uiso 1 1 calc R U . . .
C00T C 0.8663(4) 0.9933(3) 1.1533(3) 0.0334(8) Uani 1 1 d . . . . .
H00T H 0.916128 1.004490 1.202102 0.040 Uiso 1 1 calc R U . . .
C00U C 0.3509(4) 0.6258(3) 0.9792(2) 0.0320(8) Uani 1 1 d . . . . .
H00A H 0.284641 0.655902 0.930365 0.048 Uiso 1 1 calc R U . . .
H00B H 0.293150 0.638822 1.044926 0.048 Uiso 1 1 calc R U . . .
H00C H 0.365133 0.547716 0.987981 0.048 Uiso 1 1 calc R U . . .
C00V C 0.3718(4) 0.7258(3) 0.6379(2) 0.0339(8) Uani 1 1 d . . . . .
H00V H 0.317429 0.779703 0.596100 0.041 Uiso 1 1 calc R U . . .
C00W C 0.2874(4) 0.5892(3) 0.5672(2) 0.0329(8) Uani 1 1 d . . . . .
C00X C 0.4484(4) 0.7539(3) 0.7018(2) 0.0330(8) Uani 1 1 d . . . . .
H00X H 0.445749 0.827083 0.703653 0.040 Uiso 1 1 calc R U . . .
C00Y C 0.7774(4) 1.0768(3) 1.1028(3) 0.0349(8) Uani 1 1 d . . . . .
H00Y H 0.766242 1.145051 1.116832 0.042 Uiso 1 1 calc R U . . .
C00Z C 0.2883(4) 0.4745(3) 0.5685(2) 0.0327(8) Uani 1 1 d . . . . .
C010 C 0.3603(4) 0.2871(3) 0.6339(3) 0.0378(9) Uani 1 1 d . . . . .
H010 H 0.417202 0.233711 0.674619 0.045 Uiso 1 1 calc R U . . .
C011 C 0.8609(4) 0.7818(3) 0.6914(2) 0.0360(8) Uani 1 1 d . . . . .
H01A H 0.898905 0.715230 0.671671 0.054 Uiso 1 1 calc R U . . .
H01B H 0.957726 0.825868 0.681296 0.054 Uiso 1 1 calc R U . . .
H01C H 0.789169 0.822732 0.649257 0.054 Uiso 1 1 calc R U . . .
C012 C 0.2001(4) 0.4433(3) 0.5106(2) 0.0390(9) Uani 1 1 d . . . . .
H012 H 0.147944 0.496259 0.466670 0.047 Uiso 1 1 calc R U . . .
C013 C 0.2675(4) 0.2571(3) 0.5786(3) 0.0435(9) Uani 1 1 d . . . . .
H013 H 0.258381 0.182874 0.582873 0.052 Uiso 1 1 calc R U . . .
C014 C 0.1892(4) 0.3346(4) 0.5179(3) 0.0469(10) Uani 1 1 d . . . . .
H014 H 0.126319 0.313393 0.480181 0.056 Uiso 1 1 calc R U . . .
C015 C 0.7814(5) 1.1346(3) 0.6777(3) 0.0579(11) Uani 1 1 d . . . . .
H01D H 0.738203 1.203813 0.641246 0.070 Uiso 1 1 calc R U . . .
H01E H 0.837463 1.150252 0.725003 0.070 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 C015 1.747(4) . ?
Cl C015 1.754(4) . ?
O003 C00I 1.387(4) . ?
O003 C00N 1.389(4) . ?
O004 C00H 1.220(4) . ?
O005 C00W 1.227(4) . ?
N006 C008 1.399(4) . ?
N006 C00E 1.406(4) . ?
N006 C00F 1.442(4) . ?
C007 C009 1.406(4) . ?
C007 C00A 1.502(4) . ?
C007 C00B 1.400(4) . ?
C008 C00I 1.396(4) . ?
C008 C00L 1.387(4) . ?
C009 C00K 1.393(4) . ?
C009 C011 1.496(4) . ?
C00A C00G 1.389(4) . ?
C00A C00X 1.391(4) . ?
C00B C00J 1.396(4) . ?
C00B C00U 1.504(4) . ?
C00C C00D 1.392(4) . ?
C00C C00G 1.397(4) . ?
C00C C00H 1.488(4) . ?
C00D C00V 1.387(5) . ?
C00D C00W 1.495(4) . ?
C00E C00N 1.394(4) . ?
C00E C00O 1.385(4) . ?
C00F C00J 1.387(4) . ?
C00F C00K 1.379(4) . ?
C00G H00G 0.9500 . ?
C00H C00M 1.488(4) . ?
C00I C00S 1.380(4) . ?
C00J H00J 0.9500 . ?
C00K H00K 0.9500 . ?
C00L H00L 0.9500 . ?
C00L C00Q 1.388(4) . ?
C00M C00Z 1.395(5) . ?
C00M C010 1.394(5) . ?
C00N C00T 1.367(4) . ?
C00O H00O 0.9500 . ?
C00O C00P 1.382(4) . ?
C00P H00P 0.9500 . ?
C00P C00Y 1.371(4) . ?
C00Q H00Q 0.9500 . ?
C00Q C00R 1.379(4) . ?
C00R H00R 0.9500 . ?
C00R C00S 1.386(5) . ?
C00S H00S 0.9500 . ?
C00T H00T 0.9500 . ?
C00T C00Y 1.395(5) . ?
C00U H00A 0.9800 . ?
C00U H00B 0.9800 . ?
C00U H00C 0.9800 . ?
C00V H00V 0.9500 . ?
C00V C00X 1.385(4) . ?
C00W C00Z 1.473(5) . ?
C00X H00X 0.9500 . ?
C00Y H00Y 0.9500 . ?
C00Z C012 1.399(4) . ?
C010 H010 0.9500 . ?
C010 C013 1.389(5) . ?
C011 H01A 0.9800 . ?
C011 H01B 0.9800 . ?
C011 H01C 0.9800 . ?
C012 H012 0.9500 . ?
C012 C014 1.384(5) . ?
C013 H013 0.9500 . ?
C013 C014 1.371(5) . ?
C014 H014 0.9500 . ?
C015 H01D 0.9900 . ?
C015 H01E 0.9900 . ?

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
C00I O003 C00N 117.7(2) . . ?
C008 N006 C00E 119.5(2) . . ?
C008 N006 C00F 120.0(2) . . ?
C00E N006 C00F 119.9(2) . . ?
C009 C007 C00A 119.9(3) . . ?
C00B C007 C009 121.2(3) . . ?
C00B C007 C00A 118.8(3) . . ?
C00I C008 N006 119.0(3) . . ?
C00L C008 N006 123.0(3) . . ?
C00L C008 C00I 118.0(3) . . ?
C007 C009 C011 122.7(3) . . ?
C00K C009 C007 118.1(3) . . ?
C00K C009 C011 119.2(3) . . ?
C00G C00A C007 119.9(3) . . ?
C00G C00A C00X 118.6(3) . . ?
C00X C00A C007 121.4(3) . . ?
C007 C00B C00U 121.9(3) . . ?
C00J C00B C007 118.9(3) . . ?
C00J C00B C00U 119.2(3) . . ?
C00D C00C C00G 119.3(3) . . ?
C00D C00C C00H 121.7(3) . . ?
C00G C00C C00H 119.1(3) . . ?
C00C C00D C00W 120.3(3) . . ?
C00V C00D C00C 119.8(3) . . ?
C00V C00D C00W 119.9(3) . . ?
C00N C00E N006 119.0(3) . . ?
C00O C00E N006 123.0(3) . . ?
C00O C00E C00N 118.0(3) . . ?
C00J C00F N006 120.1(3) . . ?
C00K C00F N006 119.3(3) . . ?
C00K C00F C00J 120.6(3) . . ?
C00A C00G C00C 121.2(3) . . ?
C00A C00G H00G 119.4 . . ?
C00C C00G H00G 119.4 . . ?
O004 C00H C00C 121.2(3) . . ?
O004 C00H C00M 121.5(3) . . ?
C00M C00H C00C 117.3(3) . . ?
O003 C00I C008 121.8(3) . . ?
C00S C00I O003 116.7(3) . . ?
C00S C00I C008 121.5(3) . . ?
C00B C00J H00J 119.9 . . ?
C00F C00J C00B 120.1(3) . . ?
C00F C00J H00J 119.9 . . ?
C009 C00K H00K 119.5 . . ?
C00F C00K C009 121.0(3) . . ?
C00F C00K H00K 119.5 . . ?
C008 C00L H00L 119.6 . . ?
C008 C00L C00Q 120.8(3) . . ?
C00Q C00L H00L 119.6 . . ?
C00Z C00M C00H 121.0(3) . . ?
C010 C00M C00H 118.8(3) . . ?
C010 C00M C00Z 120.3(3) . . ?
O003 C00N C00E 121.6(3) . . ?
C00T C00N O003 117.0(3) . . ?
C00T C00N C00E 121.4(3) . . ?
C00E C00O H00O 119.6 . . ?
C00P C00O C00E 120.9(3) . . ?
C00P C00O H00O 119.6 . . ?
C00O C00P H00P 119.8 . . ?
C00Y C00P C00O 120.5(3) . . ?
C00Y C00P H00P 119.8 . . ?
C00L C00Q H00Q 120.0 . . ?
C00R C00Q C00L 120.1(3) . . ?
C00R C00Q H00Q 120.0 . . ?
C00Q C00R H00R 119.9 . . ?
C00Q C00R C00S 120.2(3) . . ?
C00S C00R H00R 119.9 . . ?
C00I C00S C00R 119.4(3) . . ?
C00I C00S H00S 120.3 . . ?
C00R C00S H00S 120.3 . . ?
C00N C00T H00T 120.0 . . ?
C00N C00T C00Y 119.9(3) . . ?
C00Y C00T H00T 120.0 . . ?
C00B C00U H00A 109.5 . . ?
C00B C00U H00B 109.5 . . ?
C00B C00U H00C 109.5 . . ?
H00A C00U H00B 109.5 . . ?
H00A C00U H00C 109.5 . . ?
H00B C00U H00C 109.5 . . ?
C00D C00V H00V 119.8 . . ?
C00X C00V C00D 120.4(3) . . ?
C00X C00V H00V 119.8 . . ?
O005 C00W C00D 120.2(3) . . ?
O005 C00W C00Z 121.6(3) . . ?
C00Z C00W C00D 118.1(3) . . ?
C00A C00X H00X 119.6 . . ?
C00V C00X C00A 120.8(3) . . ?
C00V C00X H00X 119.6 . . ?
C00P C00Y C00T 119.4(3) . . ?
C00P C00Y H00Y 120.3 . . ?
C00T C00Y H00Y 120.3 . . ?
C00M C00Z C00W 121.4(3) . . ?
C00M C00Z C012 119.3(3) . . ?
C012 C00Z C00W 119.3(3) . . ?
C00M C010 H010 120.2 . . ?
C013 C010 C00M 119.6(3) . . ?
C013 C010 H010 120.2 . . ?
C009 C011 H01A 109.5 . . ?
C009 C011 H01B 109.5 . . ?
C009 C011 H01C 109.5 . . ?
H01A C011 H01B 109.5 . . ?
H01A C011 H01C 109.5 . . ?
H01B C011 H01C 109.5 . . ?
C00Z C012 H012 120.2 . . ?
C014 C012 C00Z 119.6(3) . . ?
C014 C012 H012 120.2 . . ?
C010 C013 H013 120.0 . . ?
C014 C013 C010 120.0(4) . . ?
C014 C013 H013 120.0 . . ?
C012 C014 H014 119.4 . . ?
C013 C014 C012 121.2(3) . . ?
C013 C014 H014 119.4 . . ?
Cl1 C015 Cl 112.8(2) . . ?
Cl1 C015 H01D 109.0 . . ?
Cl1 C015 H01E 109.0 . . ?
Cl C015 H01D 109.0 . . ?
Cl C015 H01E 109.0 . . ?
H01D C015 H01E 107.8 . . ?

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
O003 C00I C00S C00R 179.9(3) . . . . ?
O003 C00N C00T C00Y 176.9(3) . . . . ?
O004 C00H C00M C00Z -172.5(3) . . . . ?
O004 C00H C00M C010 7.9(5) . . . . ?
O005 C00W C00Z C00M -179.3(3) . . . . ?
O005 C00W C00Z C012 -2.0(5) . . . . ?
N006 C008 C00I O003 0.3(4) . . . . ?
N006 C008 C00I C00S -179.0(3) . . . . ?
N006 C008 C00L C00Q 179.4(3) . . . . ?
N006 C00E C00N O003 2.5(5) . . . . ?
N006 C00E C00N C00T -179.5(3) . . . . ?
N006 C00E C00O C00P -179.3(3) . . . . ?
N006 C00F C00J C00B -178.0(3) . . . . ?
N006 C00F C00K C009 178.8(3) . . . . ?
C007 C009 C00K C00F -0.4(4) . . . . ?
C007 C00A C00G C00C 177.4(3) . . . . ?
C007 C00A C00X C00V -177.2(3) . . . . ?
C007 C00B C00J C00F -1.2(4) . . . . ?
C008 N006 C00E C00N 8.3(4) . . . . ?
C008 N006 C00E C00O -172.5(3) . . . . ?
C008 N006 C00F C00J 77.7(4) . . . . ?
C008 N006 C00F C00K -101.7(3) . . . . ?
C008 C00I C00S C00R -0.7(5) . . . . ?
C008 C00L C00Q C00R 0.0(5) . . . . ?
C009 C007 C00A C00G 101.6(4) . . . . ?
C009 C007 C00A C00X -80.8(4) . . . . ?
C009 C007 C00B C00J 0.2(4) . . . . ?
C009 C007 C00B C00U -179.1(3) . . . . ?
C00A C007 C009 C00K -178.2(3) . . . . ?
C00A C007 C009 C011 1.5(4) . . . . ?
C00A C007 C00B C00J 179.0(3) . . . . ?
C00A C007 C00B C00U -0.4(4) . . . . ?
C00B C007 C009 C00K 0.5(4) . . . . ?
C00B C007 C009 C011 -179.8(3) . . . . ?
C00B C007 C00A C00G -77.1(4) . . . . ?
C00B C007 C00A C00X 100.5(4) . . . . ?
C00C C00D C00V C00X -1.2(5) . . . . ?
C00C C00D C00W O005 180.0(3) . . . . ?
C00C C00D C00W C00Z 1.6(4) . . . . ?
C00C C00H C00M C00Z 6.9(4) . . . . ?
C00C C00H C00M C010 -172.7(3) . . . . ?
C00D C00C C00G C00A -0.7(4) . . . . ?
C00D C00C C00H O004 173.1(3) . . . . ?
C00D C00C C00H C00M -6.3(4) . . . . ?
C00D C00V C00X C00A 0.3(5) . . . . ?
C00D C00W C00Z C00M -1.0(4) . . . . ?
C00D C00W C00Z C012 176.3(3) . . . . ?
C00E N006 C008 C00I -9.6(4) . . . . ?
C00E N006 C008 C00L 171.0(3) . . . . ?
C00E N006 C00F C00J -93.4(4) . . . . ?
C00E N006 C00F C00K 87.2(4) . . . . ?
C00E C00N C00T C00Y -1.3(5) . . . . ?
C00E C00O C00P C00Y -1.1(5) . . . . ?
C00F N006 C008 C00I 179.2(3) . . . . ?
C00F N006 C008 C00L -0.2(5) . . . . ?
C00F N006 C00E C00N 179.5(3) . . . . ?
C00F N006 C00E C00O -1.4(5) . . . . ?
C00G C00A C00X C00V 0.4(5) . . . . ?
C00G C00C C00D C00V 1.4(4) . . . . ?
C00G C00C C00D C00W -178.3(3) . . . . ?
C00G C00C C00H O004 -6.4(4) . . . . ?
C00G C00C C00H C00M 174.2(3) . . . . ?
C00H C00C C00D C00V -178.1(3) . . . . ?
C00H C00C C00D C00W 2.1(4) . . . . ?
C00H C00C C00G C00A 178.9(3) . . . . ?
C00H C00M C00Z C00W -3.4(4) . . . . ?
C00H C00M C00Z C012 179.3(3) . . . . ?
C00H C00M C010 C013 178.6(3) . . . . ?
C00I O003 C00N C00E -11.5(4) . . . . ?
C00I O003 C00N C00T 170.4(3) . . . . ?
C00I C008 C00L C00Q 0.0(5) . . . . ?
C00J C00F C00K C009 -0.6(5) . . . . ?
C00K C00F C00J C00B 1.3(4) . . . . ?
C00L C008 C00I O003 179.7(3) . . . . ?
C00L C008 C00I C00S 0.4(5) . . . . ?
C00L C00Q C00R C00S -0.3(5) . . . . ?
C00M C00Z C012 C014 2.6(5) . . . . ?
C00M C010 C013 C014 1.7(5) . . . . ?
C00N O003 C00I C008 10.1(4) . . . . ?
C00N O003 C00I C00S -170.5(3) . . . . ?
C00N C00E C00O C00P -0.1(5) . . . . ?
C00N C00T C00Y C00P 0.0(5) . . . . ?
C00O C00E C00N O003 -176.8(3) . . . . ?
C00O C00E C00N C00T 1.3(5) . . . . ?
C00O C00P C00Y C00T 1.2(5) . . . . ?
C00Q C00R C00S C00I 0.6(5) . . . . ?
C00U C00B C00J C00F 178.2(3) . . . . ?
C00V C00D C00W O005 0.2(5) . . . . ?
C00V C00D C00W C00Z -178.1(3) . . . . ?
C00W C00D C00V C00X 178.5(3) . . . . ?
C00W C00Z C012 C014 -174.8(3) . . . . ?
C00X C00A C00G C00C -0.2(5) . . . . ?
C00Z C00M C010 C013 -1.0(5) . . . . ?
C00Z C012 C014 C013 -1.9(5) . . . . ?
C010 C00M C00Z C00W 176.2(3) . . . . ?
C010 C00M C00Z C012 -1.1(5) . . . . ?
C010 C013 C014 C012 -0.2(5) . . . . ?
C011 C009 C00K C00F 179.9(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.500 1.000 0.500 83.3 13.8 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
