# Supplementary Information (SI) for Chemical Communications.
# 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. 
# 
#######################################################################

data_cth-4-202
_database_code_depnum_ccdc_archive 'CCDC 2367198'
loop_
_audit_author_name
_audit_author_address
'Younghun KIm'
;Seoul National University
South Korea
;
_audit_update_record             
;
2024-07-02 deposited with the CCDC.	2024-07-31 downloaded from the CCDC.
;
_audit_creation_date             2024-06-21
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C H Cl3, C25 H30 N6 O'
_chemical_formula_sum            'C26 H31 Cl3 N6 O'
_chemical_formula_weight         549.92
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C11 H10 N O'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.18070(10)
_cell_length_b                   11.62690(10)
_cell_length_c                   19.3144(2)
_cell_angle_alpha                90
_cell_angle_beta                 102.2310(10)
_cell_angle_gamma                90
_cell_volume                     2673.29(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15020
_cell_measurement_temperature    93
_cell_measurement_theta_max      78.8470
_cell_measurement_theta_min      4.4830
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.355
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.223
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1152
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -7 -2 0.2752
-2 5 -8 0.1284
-1 -7 -5 0.2765
0 -6 -7 0.2673
6 2 6 0.1343
1 6 -7 0.1069
1 6 -8 0.1189
-1 -6 8 0.2460
4 6 -5 0.1470
-8 0 6 0.2427
5 -3 -9 0.2525
6 2 -9 0.1837
-6 1 10 0.2584
-1 -8 0 0.2687
2 -7 -3 0.2773
-6 5 1 0.2215
6 3 3 0.1474
7 0 2 0.1498
-7 2 6 0.2498
-6 -3 9 0.2640
-7 0 -2 0.2307
3 0 10 0.2205
4 -4 7 0.1940
-4 3 -8 0.1692
0 7 2 0.2252
1 -7 0 0.2651
-8 0 4 0.2326
2 -5 -9 0.2626
2 -6 6 0.2356
-2 6 -5 0.1251
8 0 -4 0.1797
-6 0 -5 0.2196
7 0 5 0.1336

_exptl_crystal_size_max          0.587
_exptl_crystal_size_mid          0.416
_exptl_crystal_size_min          0.357
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9982 -7.0155 -1.9942 0.2553 0.1441 0.9114
-2.0084 5.0085 -7.9994 -0.3269 0.7878 -0.5269
-0.9997 -7.0163 -4.9929 0.1316 0.3484 0.9651
-0.0004 -6.0148 -6.9930 -0.0762 0.4049 0.8898
6.0071 2.0057 5.9945 -0.3633 -0.9346 -0.2638
0.9942 6.0108 -7.0014 -0.5910 0.4567 -0.6231
0.9937 6.0105 -8.0010 -0.6323 0.5248 -0.6052
-0.9937 -6.0105 8.0010 0.6323 -0.5248 0.6052
3.9977 6.0112 -5.0031 -0.7786 0.0455 -0.6097
-8.0037 0.0020 5.9997 0.9673 0.3248 -0.2383
5.0012 -3.0092 -8.9956 -0.7149 0.1186 0.6251
5.9995 2.0015 -8.9992 -0.9819 0.0867 0.0043
-6.0005 1.0052 9.9968 0.9169 -0.1189 -0.4045
-0.9967 -8.0170 0.0057 0.3732 -0.0040 1.0031
2.0038 -7.0159 -2.9946 -0.0559 -0.0628 0.9785
-6.0072 5.0112 0.9979 0.4042 0.5417 -0.7534
6.0050 3.0070 2.9950 -0.5224 -0.7184 -0.3376
7.0069 0.0003 1.9972 -0.5475 -0.7779 0.0789
-7.0039 2.0063 5.9981 0.8065 0.2571 -0.4768
-5.9989 -3.0036 8.9999 1.0173 -0.0987 0.1231
-7.0069 -0.0003 -1.9972 0.5475 0.7779 -0.0789
3.0076 0.0027 9.9950 0.1424 -0.9559 -0.1296
4.0090 -4.0067 6.9986 0.0703 -0.8911 0.4501
-4.0090 3.0043 -7.9975 -0.0761 0.9473 -0.3048
-0.0026 7.0155 1.9944 -0.1653 -0.0525 -0.9278
1.0045 -7.0150 0.0044 0.1578 -0.1754 0.9084
-8.0048 0.0015 4.0005 0.8849 0.4610 -0.2026
1.9997 -5.0133 -8.9934 -0.3741 0.3697 0.8309
2.0079 -6.0112 6.0010 0.2798 -0.6636 0.6901
-2.0074 6.0115 -5.0014 -0.2386 0.5955 -0.7080
8.0048 -0.0015 -4.0005 -0.8849 -0.4610 0.2026
-6.0076 -0.0011 -4.9962 0.3338 0.8904 -0.0089
7.0085 0.0011 4.9959 -0.4238 -0.9821 0.0253

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0741
_diffrn_reflns_av_unetI/netI     0.0468
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            19770
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         79.414
_diffrn_reflns_theta_min         3.948
_diffrn_ambient_temperature      93
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -49.00 -24.00   0.50    4.41    --    0.00 -21.00  76.00   50
  2  ω      2.00  49.00   0.50    4.41    --    0.00  21.00-116.00   94
  3  ω    130.00 155.00   0.50   15.13    --  105.20  21.00-116.00   50
  4  ω     73.00  99.00   0.50   15.13    --  105.20 -21.00  76.00   52
  5  ω     19.00  62.00   0.50    4.41    --    0.00  57.00 120.00   86
  6  ω    -24.00   2.00   0.50    4.41    --    0.00 -38.00   0.00   52
  7  ω    -21.00   5.00   0.50    4.41    --    0.00 -38.00 -30.00   52
  8  ω    -32.00  88.00   0.50    4.41    --    0.00  77.00  30.00  240
  9  ω    -64.00 -39.00   0.50    4.41    --    0.00 -38.00 -30.00   50
 10  ω    -52.00 -26.00   0.50    4.41    --    0.00 -38.00   0.00   52
 11  ω     76.00 133.00   0.50   15.13    --  105.20 -61.00 -30.00  114
 12  ω     79.00 194.00   0.50   15.13    --  105.20  45.00-120.00  230
 13  ω    103.00 139.00   0.50   15.13    --  105.20 -77.00  90.00   72
 14  ω    126.00 194.00   0.50   15.13    --  105.20  30.00 120.00  136
 15  ω     80.00 105.00   0.50   15.13    --  105.20  30.00 120.00   50
 16  ω     17.00  50.00   0.50   15.13    --  105.20 -61.00 -30.00   66
 17  ω     90.00 132.00   0.50   15.13    --  105.20 -45.00 120.00   84
 18  ω     82.00 113.00   0.50   15.13    --  105.20  45.00-150.00   62
 19  ω     71.00 139.00   0.50   15.13    --  105.20 -77.00 -90.00  136
 20  ω     22.00  66.00   0.50   15.13    --  105.20 -77.00 -90.00   88
 21  ω     17.00  84.00   0.50   15.13    --  105.20 -45.00 120.00  134
 22  ω     24.00  64.00   0.50   15.13    --  105.20 -77.00  90.00   80
 23  ω     38.00 122.00   0.50   15.13    --  105.20 -61.00 -90.00  168
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0899050000
_diffrn_orient_matrix_UB_12      -0.0353454000
_diffrn_orient_matrix_UB_13      0.0413081000
_diffrn_orient_matrix_UB_21      -0.0916087000
_diffrn_orient_matrix_UB_22      0.0118414000
_diffrn_orient_matrix_UB_23      -0.0680737000
_diffrn_orient_matrix_UB_31      0.0163595000
_diffrn_orient_matrix_UB_32      -0.1271671000
_diffrn_orient_matrix_UB_33      -0.0178590000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5289
_reflns_number_total             5672
_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       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.29d (Rigaku OD, 2017)'
_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         0.610
_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.098
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     349
_refine_ls_number_reflns         5672
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0657
_refine_ls_restrained_S_all      1.066
_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)+(0.1197P)²+1.8402P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1816
_refine_ls_wR_factor_ref         0.1841
_refine_special_details          ?
_olex2_refinement_description    
;
1. Restrained distances
 N00Q-C00Z \\sim N00Q-C1
 with sigma of 0.02
 C00Z-C010 \\sim C1-C0
 with sigma of 0.02
 N00Q-C010 \\sim N00Q-C0
 with sigma of 0.04
2. Others
 Sof(C0)=Sof(H0A)=Sof(H0B)=Sof(H0C)=Sof(C1)=Sof(H1A)=Sof(H1B)=1-FVAR(1)
 Sof(C00Z)=Sof(H00X)=Sof(H00Y)=Sof(C010)=Sof(H01A)=Sof(H01B)=Sof(H01C)=FVAR(1)
3.a Secondary CH2 refined with riding coordinates:
 C00S(H00A,H00B), C00T(H00C,H00D), C00U(H00E,H00G), C00Z(H00X,H00Y), C1(H1A,H1B)
3.b Aromatic/amide H refined with riding coordinates:
 N005(H005), N006(H006), C00F(H00F), C00H(H00H), C00K(H00K), C00L(H00L),
 C00M(H00M), C00N(H00N), C00O(H00O), C00P(H00P)
3.c Idealised Me refined as rotating group:
 C00V(H00I,H00J,H00Q), C00X(H00R,H00S,H00T), C00Y(H00U,H00V,H00W), C010(H01A,
 H01B,H01C), C0(H0A,H0B,H0C)
;
_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
Cl Cl 0.64731(5) 0.67356(6) 0.29914(3) 0.03451(19) Uani 1 1 d . . . . .
Cl1 Cl 0.87718(5) 0.69223(6) 0.37697(3) 0.0389(2) Uani 1 1 d . . . . .
Cl2 Cl 0.69695(7) 0.75991(7) 0.44361(4) 0.0496(2) Uani 1 1 d . . . . .
O004 O 1.02458(11) 0.60193(14) 0.57263(8) 0.0215(3) Uani 1 1 d . . . . .
N005 N 0.85905(12) 0.50120(14) 0.52658(8) 0.0145(3) Uani 1 1 d . . . . .
H005 H 0.875778 0.472247 0.488002 0.017 Uiso 1 1 calc R U . . .
N006 N 0.87077(13) 0.59573(14) 0.62638(8) 0.0145(3) Uani 1 1 d . . . . .
H006 H 0.896299 0.639486 0.663469 0.017 Uiso 1 1 calc R U . . .
N007 N 0.79006(14) 0.66529(14) 0.73986(9) 0.0169(3) Uani 1 1 d . . . . .
N008 N 0.71757(14) 0.40326(16) 0.40732(9) 0.0187(4) Uani 1 1 d . . . . .
N009 N 0.57556(15) 0.60434(16) 0.88094(9) 0.0208(4) Uani 1 1 d . . . . .
C00A C 0.75822(14) 0.48401(16) 0.54766(10) 0.0120(3) Uani 1 1 d . . . . .
C00B C 0.66208(14) 0.42105(16) 0.51784(9) 0.0123(4) Uani 1 1 d . . . . .
C00C C 0.76659(14) 0.54340(16) 0.61206(10) 0.0124(4) Uani 1 1 d . . . . .
C00D C 0.65055(14) 0.36237(16) 0.44876(10) 0.0132(4) Uani 1 1 d . . . . .
C00E C 0.69906(15) 0.59625(15) 0.72193(10) 0.0129(4) Uani 1 1 d . . . . .
C00F C 0.57641(14) 0.42073(16) 0.55669(10) 0.0126(4) Uani 1 1 d . . . . .
H00F H 0.509232 0.379446 0.538385 0.015 Uiso 1 1 calc R U . . .
C00G C 0.68311(15) 0.54052(15) 0.65167(10) 0.0123(4) Uani 1 1 d . . . . .
C00H C 0.58619(14) 0.47812(16) 0.62044(10) 0.0132(4) Uani 1 1 d . . . . .
H00H H 0.525261 0.475329 0.644017 0.016 Uiso 1 1 calc R U . . .
C00I C 0.92915(15) 0.57001(17) 0.57463(10) 0.0154(4) Uani 1 1 d . . . . .
C00J C 0.64456(16) 0.62509(17) 0.83504(10) 0.0162(4) Uani 1 1 d . . . . .
C00K C 0.62625(15) 0.57451(17) 0.76713(10) 0.0151(4) Uani 1 1 d . . . . .
H00K H 0.563615 0.525113 0.752078 0.018 Uiso 1 1 calc R U . . .
C00L C 0.57575(16) 0.27292(18) 0.42891(11) 0.0194(4) Uani 1 1 d . . . . .
H00L H 0.530766 0.246753 0.460350 0.023 Uiso 1 1 calc R U . . .
C00M C 0.80584(17) 0.71406(18) 0.80413(11) 0.0198(4) Uani 1 1 d . . . . .
H00M H 0.868560 0.763918 0.817428 0.024 Uiso 1 1 calc R U . . .
C00N C 0.63679(17) 0.26359(19) 0.31896(11) 0.0201(4) Uani 1 1 d . . . . .
H00N H 0.634541 0.232109 0.273291 0.024 Uiso 1 1 calc R U . . .
C00O C 0.73885(17) 0.69800(18) 0.85247(11) 0.0189(4) Uani 1 1 d . . . . .
H00O H 0.755988 0.735664 0.897113 0.023 Uiso 1 1 calc R U . . .
C00P C 0.70917(18) 0.3522(2) 0.34423(11) 0.0225(4) Uani 1 1 d . . . . .
H00P H 0.756832 0.379209 0.314655 0.027 Uiso 1 1 calc R U . . .
N00Q N 0.4950(2) 0.1314(2) 0.34025(12) 0.0405(6) Uani 1 1 d D . . . .
C00R C 0.56608(17) 0.22031(19) 0.36190(12) 0.0213(4) Uani 1 1 d . . . . .
C00S C 0.48227(18) 0.5226(2) 0.86271(12) 0.0242(5) Uani 1 1 d . . . . .
H00A H 0.443447 0.536081 0.812925 0.029 Uiso 1 1 calc R U . . .
H00B H 0.427823 0.538787 0.892942 0.029 Uiso 1 1 calc R U . . .
C00T C 0.60087(18) 0.6521(2) 0.95284(11) 0.0246(5) Uani 1 1 d . . . . .
H00C H 0.531081 0.652572 0.971392 0.030 Uiso 1 1 calc R U . . .
H00D H 0.625400 0.732929 0.950453 0.030 Uiso 1 1 calc R U . . .
C00U C 0.48514(19) 0.0804(2) 0.27005(13) 0.0286(5) Uani 1 1 d . . . . .
H00E H 0.490363 0.141827 0.235423 0.034 Uiso 1 1 calc R U . . .
H00G H 0.410579 0.043419 0.255488 0.034 Uiso 1 1 calc R U . . .
C00V C 0.5157(2) 0.3965(2) 0.87111(12) 0.0311(5) Uani 1 1 d . . . . .
H00I H 0.565070 0.377761 0.838691 0.047 Uiso 1 1 calc R U . . .
H00J H 0.448202 0.348440 0.860027 0.047 Uiso 1 1 calc R U . . .
H00Q H 0.555443 0.382178 0.920006 0.047 Uiso 1 1 calc R U . . .
C00W C 0.7385(2) 0.6640(2) 0.38373(12) 0.0270(5) Uani 1 1 d . . . . .
H00Z H 0.734826 0.583994 0.402029 0.032 Uiso 1 1 calc R U . . .
C00X C 0.6912(2) 0.5868(2) 1.00471(12) 0.0299(5) Uani 1 1 d . . . . .
H00R H 0.761398 0.587677 0.987601 0.045 Uiso 1 1 calc R U . . .
H00S H 0.666943 0.507143 1.008534 0.045 Uiso 1 1 calc R U . . .
H00T H 0.703293 0.623701 1.051340 0.045 Uiso 1 1 calc R U . . .
C00Y C 0.5763(2) -0.0086(2) 0.26891(16) 0.0381(6) Uani 1 1 d . . . . .
H00U H 0.569868 -0.037253 0.220486 0.057 Uiso 1 1 calc R U . . .
H00V H 0.567600 -0.072761 0.300223 0.057 Uiso 1 1 calc R U . . .
H00W H 0.650285 0.026809 0.285281 0.057 Uiso 1 1 calc R U . . .
C00Z C 0.4354(3) 0.0729(3) 0.3897(2) 0.0231(9) Uani 0.763(9) 1 d D . P A 1
H00X H 0.481526 0.076027 0.438513 0.028 Uiso 0.763(9) 1 calc R U P A 1
H00Y H 0.422468 -0.008815 0.376103 0.028 Uiso 0.763(9) 1 calc R U P A 1
C010 C 0.3244(3) 0.1326(3) 0.38694(17) 0.0267(9) Uani 0.763(9) 1 d D . P A 1
H01A H 0.279733 0.130496 0.338355 0.040 Uiso 0.763(9) 1 calc R U P A 1
H01B H 0.337879 0.212781 0.402046 0.040 Uiso 0.763(9) 1 calc R U P A 1
H01C H 0.283424 0.093323 0.418593 0.040 Uiso 0.763(9) 1 calc R U P A 1
C0 C 0.4385(11) 0.0352(11) 0.4306(7) 0.045(4) Uani 0.237(9) 1 d D . P A 2
H0A H 0.460132 -0.035388 0.409122 0.067 Uiso 0.237(9) 1 calc R U P A 2
H0B H 0.381008 0.017338 0.457539 0.067 Uiso 0.237(9) 1 calc R U P A 2
H0C H 0.504540 0.068055 0.462369 0.067 Uiso 0.237(9) 1 calc R U P A 2
C1 C 0.3917(9) 0.1218(10) 0.3724(5) 0.022(3) Uani 0.237(9) 1 d D . P A 2
H1A H 0.325836 0.091339 0.338211 0.027 Uiso 0.237(9) 1 calc R U P A 2
H1B H 0.372139 0.196038 0.391821 0.027 Uiso 0.237(9) 1 calc R U P A 2


_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
Cl C00W 1.774(2) . ?
Cl1 C00W 1.752(2) . ?
Cl2 C00W 1.756(3) . ?
O004 C00I 1.229(2) . ?
N005 H005 0.8800 . ?
N005 C00A 1.388(2) . ?
N005 C00I 1.376(2) . ?
N006 H006 0.8800 . ?
N006 C00C 1.381(2) . ?
N006 C00I 1.377(2) . ?
N007 C00E 1.353(2) . ?
N007 C00M 1.341(3) . ?
N008 C00D 1.345(2) . ?
N008 C00P 1.340(3) . ?
N009 C00J 1.366(2) . ?
N009 C00S 1.466(3) . ?
N009 C00T 1.467(3) . ?
C00A C00B 1.398(2) . ?
C00A C00C 1.407(3) . ?
C00B C00D 1.479(2) . ?
C00B C00F 1.408(2) . ?
C00C C00G 1.397(2) . ?
C00D C00L 1.382(3) . ?
C00E C00G 1.479(2) . ?
C00E C00K 1.393(2) . ?
C00F H00F 0.9500 . ?
C00F C00H 1.383(3) . ?
C00G C00H 1.408(2) . ?
C00H H00H 0.9500 . ?
C00J C00K 1.412(3) . ?
C00J C00O 1.410(3) . ?
C00K H00K 0.9500 . ?
C00L H00L 0.9500 . ?
C00L C00R 1.414(3) . ?
C00M H00M 0.9500 . ?
C00M C00O 1.377(3) . ?
C00N H00N 0.9500 . ?
C00N C00P 1.376(3) . ?
C00N C00R 1.409(3) . ?
C00O H00O 0.9500 . ?
C00P H00P 0.9500 . ?
N00Q C00R 1.357(3) . ?
N00Q C00U 1.461(3) . ?
N00Q C00Z 1.482(4) . ?
N00Q C1 1.520(9) . ?
C00S H00A 0.9900 . ?
C00S H00B 0.9900 . ?
C00S C00V 1.521(3) . ?
C00T H00C 0.9900 . ?
C00T H00D 0.9900 . ?
C00T C00X 1.524(3) . ?
C00U H00E 0.9900 . ?
C00U H00G 0.9900 . ?
C00U C00Y 1.522(4) . ?
C00V H00I 0.9800 . ?
C00V H00J 0.9800 . ?
C00V H00Q 0.9800 . ?
C00W H00Z 1.0000 . ?
C00X H00R 0.9800 . ?
C00X H00S 0.9800 . ?
C00X H00T 0.9800 . ?
C00Y H00U 0.9800 . ?
C00Y H00V 0.9800 . ?
C00Y H00W 0.9800 . ?
C00Z H00X 0.9900 . ?
C00Z H00Y 0.9900 . ?
C00Z C010 1.511(5) . ?
C010 H01A 0.9800 . ?
C010 H01B 0.9800 . ?
C010 H01C 0.9800 . ?
C0 H0A 0.9800 . ?
C0 H0B 0.9800 . ?
C0 H0C 0.9800 . ?
C0 C1 1.527(14) . ?
C1 H1A 0.9900 . ?
C1 H1B 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
C00A N005 H005 124.8 . . ?
C00I N005 H005 124.8 . . ?
C00I N005 C00A 110.30(15) . . ?
C00C N006 H006 124.7 . . ?
C00I N006 H006 124.7 . . ?
C00I N006 C00C 110.67(15) . . ?
C00M N007 C00E 115.90(17) . . ?
C00P N008 C00D 116.45(17) . . ?
C00J N009 C00S 120.72(17) . . ?
C00J N009 C00T 120.85(17) . . ?
C00S N009 C00T 118.02(17) . . ?
N005 C00A C00B 132.13(17) . . ?
N005 C00A C00C 106.60(15) . . ?
C00B C00A C00C 121.25(16) . . ?
C00A C00B C00D 121.65(16) . . ?
C00A C00B C00F 115.63(16) . . ?
C00F C00B C00D 122.69(16) . . ?
N006 C00C C00A 106.53(15) . . ?
N006 C00C C00G 130.21(17) . . ?
C00G C00C C00A 123.20(16) . . ?
N008 C00D C00B 114.85(16) . . ?
N008 C00D C00L 123.25(18) . . ?
C00L C00D C00B 121.90(17) . . ?
N007 C00E C00G 115.86(16) . . ?
N007 C00E C00K 122.89(17) . . ?
C00K C00E C00G 121.21(17) . . ?
C00B C00F H00F 118.7 . . ?
C00H C00F C00B 122.63(16) . . ?
C00H C00F H00F 118.7 . . ?
C00C C00G C00E 121.52(16) . . ?
C00C C00G C00H 114.80(16) . . ?
C00H C00G C00E 123.65(16) . . ?
C00F C00H C00G 122.43(16) . . ?
C00F C00H H00H 118.8 . . ?
C00G C00H H00H 118.8 . . ?
O004 C00I N005 127.60(17) . . ?
O004 C00I N006 126.51(18) . . ?
N005 C00I N006 105.88(15) . . ?
N009 C00J C00K 122.12(18) . . ?
N009 C00J C00O 122.23(18) . . ?
C00O C00J C00K 115.64(17) . . ?
C00E C00K C00J 120.71(18) . . ?
C00E C00K H00K 119.6 . . ?
C00J C00K H00K 119.6 . . ?
C00D C00L H00L 119.9 . . ?
C00D C00L C00R 120.11(18) . . ?
C00R C00L H00L 119.9 . . ?
N007 C00M H00M 117.2 . . ?
N007 C00M C00O 125.53(19) . . ?
C00O C00M H00M 117.2 . . ?
C00P C00N H00N 120.5 . . ?
C00P C00N C00R 118.95(19) . . ?
C00R C00N H00N 120.5 . . ?
C00J C00O H00O 120.3 . . ?
C00M C00O C00J 119.32(18) . . ?
C00M C00O H00O 120.3 . . ?
N008 C00P C00N 125.03(19) . . ?
N008 C00P H00P 117.5 . . ?
C00N C00P H00P 117.5 . . ?
C00R N00Q C00U 121.11(19) . . ?
C00R N00Q C00Z 121.2(2) . . ?
C00R N00Q C1 117.3(4) . . ?
C00U N00Q C00Z 117.2(2) . . ?
C00U N00Q C1 115.9(4) . . ?
C00N C00R C00L 116.20(18) . . ?
N00Q C00R C00L 122.40(19) . . ?
N00Q C00R C00N 121.38(19) . . ?
N009 C00S H00A 108.5 . . ?
N009 C00S H00B 108.5 . . ?
N009 C00S C00V 114.99(19) . . ?
H00A C00S H00B 107.5 . . ?
C00V C00S H00A 108.5 . . ?
C00V C00S H00B 108.5 . . ?
N009 C00T H00C 108.7 . . ?
N009 C00T H00D 108.7 . . ?
N009 C00T C00X 114.29(18) . . ?
H00C C00T H00D 107.6 . . ?
C00X C00T H00C 108.7 . . ?
C00X C00T H00D 108.7 . . ?
N00Q C00U H00E 109.2 . . ?
N00Q C00U H00G 109.2 . . ?
N00Q C00U C00Y 111.9(2) . . ?
H00E C00U H00G 107.9 . . ?
C00Y C00U H00E 109.2 . . ?
C00Y C00U H00G 109.2 . . ?
C00S C00V H00I 109.5 . . ?
C00S C00V H00J 109.5 . . ?
C00S C00V H00Q 109.5 . . ?
H00I C00V H00J 109.5 . . ?
H00I C00V H00Q 109.5 . . ?
H00J C00V H00Q 109.5 . . ?
Cl C00W H00Z 108.5 . . ?
Cl1 C00W Cl 110.20(12) . . ?
Cl1 C00W Cl2 110.33(12) . . ?
Cl1 C00W H00Z 108.5 . . ?
Cl2 C00W Cl 110.79(15) . . ?
Cl2 C00W H00Z 108.5 . . ?
C00T C00X H00R 109.5 . . ?
C00T C00X H00S 109.5 . . ?
C00T C00X H00T 109.5 . . ?
H00R C00X H00S 109.5 . . ?
H00R C00X H00T 109.5 . . ?
H00S C00X H00T 109.5 . . ?
C00U C00Y H00U 109.5 . . ?
C00U C00Y H00V 109.5 . . ?
C00U C00Y H00W 109.5 . . ?
H00U C00Y H00V 109.5 . . ?
H00U C00Y H00W 109.5 . . ?
H00V C00Y H00W 109.5 . . ?
N00Q C00Z H00X 109.9 . . ?
N00Q C00Z H00Y 109.9 . . ?
N00Q C00Z C010 108.9(3) . . ?
H00X C00Z H00Y 108.3 . . ?
C010 C00Z H00X 109.9 . . ?
C010 C00Z H00Y 109.9 . . ?
C00Z C010 H01A 109.5 . . ?
C00Z C010 H01B 109.5 . . ?
C00Z C010 H01C 109.5 . . ?
H01A C010 H01B 109.5 . . ?
H01A C010 H01C 109.5 . . ?
H01B C010 H01C 109.5 . . ?
H0A C0 H0B 109.5 . . ?
H0A C0 H0C 109.5 . . ?
H0B C0 H0C 109.5 . . ?
C1 C0 H0A 109.5 . . ?
C1 C0 H0B 109.5 . . ?
C1 C0 H0C 109.5 . . ?
N00Q C1 C0 97.8(9) . . ?
N00Q C1 H1A 112.2 . . ?
N00Q C1 H1B 112.2 . . ?
C0 C1 H1A 112.2 . . ?
C0 C1 H1B 112.2 . . ?
H1A C1 H1B 109.8 . . ?

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
N005 C00A C00B C00D -4.3(3) . . . . ?
N005 C00A C00B C00F 177.78(18) . . . . ?
N005 C00A C00C N006 1.2(2) . . . . ?
N005 C00A C00C C00G -176.23(17) . . . . ?
N006 C00C C00G C00E -1.9(3) . . . . ?
N006 C00C C00G C00H -179.99(18) . . . . ?
N007 C00E C00G C00C 10.5(3) . . . . ?
N007 C00E C00G C00H -171.54(17) . . . . ?
N007 C00E C00K C00J 0.2(3) . . . . ?
N007 C00M C00O C00J -0.2(3) . . . . ?
N008 C00D C00L C00R -0.6(3) . . . . ?
N009 C00J C00K C00E -179.14(18) . . . . ?
N009 C00J C00O C00M 179.13(19) . . . . ?
C00A N005 C00I O004 179.7(2) . . . . ?
C00A N005 C00I N006 0.1(2) . . . . ?
C00A C00B C00D N008 -20.9(3) . . . . ?
C00A C00B C00D C00L 159.43(19) . . . . ?
C00A C00B C00F C00H -0.4(3) . . . . ?
C00A C00C C00G C00E 174.89(16) . . . . ?
C00A C00C C00G C00H -3.2(3) . . . . ?
C00B C00A C00C N006 179.91(17) . . . . ?
C00B C00A C00C C00G 2.5(3) . . . . ?
C00B C00D C00L C00R 179.01(18) . . . . ?
C00B C00F C00H C00G -0.6(3) . . . . ?
C00C N006 C00I O004 -178.9(2) . . . . ?
C00C N006 C00I N005 0.7(2) . . . . ?
C00C C00A C00B C00D 177.41(16) . . . . ?
C00C C00A C00B C00F -0.5(3) . . . . ?
C00C C00G C00H C00F 2.3(3) . . . . ?
C00D N008 C00P C00N 1.0(3) . . . . ?
C00D C00B C00F C00H -178.30(17) . . . . ?
C00D C00L C00R C00N 0.7(3) . . . . ?
C00D C00L C00R N00Q 179.2(2) . . . . ?
C00E N007 C00M C00O 1.1(3) . . . . ?
C00E C00G C00H C00F -175.79(17) . . . . ?
C00F C00B C00D N008 156.89(18) . . . . ?
C00F C00B C00D C00L -22.8(3) . . . . ?
C00G C00E C00K C00J 177.79(17) . . . . ?
C00I N005 C00A C00B -179.31(19) . . . . ?
C00I N005 C00A C00C -0.8(2) . . . . ?
C00I N006 C00C C00A -1.2(2) . . . . ?
C00I N006 C00C C00G 175.98(19) . . . . ?
C00J N009 C00S C00V 77.8(3) . . . . ?
C00J N009 C00T C00X -78.6(3) . . . . ?
C00K C00E C00G C00C -167.19(18) . . . . ?
C00K C00E C00G C00H 10.7(3) . . . . ?
C00K C00J C00O C00M -0.6(3) . . . . ?
C00M N007 C00E C00G -178.73(17) . . . . ?
C00M N007 C00E C00K -1.0(3) . . . . ?
C00O C00J C00K C00E 0.6(3) . . . . ?
C00P N008 C00D C00B -179.88(18) . . . . ?
C00P N008 C00D C00L -0.2(3) . . . . ?
C00P C00N C00R C00L 0.0(3) . . . . ?
C00P C00N C00R N00Q -178.5(2) . . . . ?
C00R C00N C00P N008 -0.9(4) . . . . ?
C00R N00Q C00U C00Y 83.5(3) . . . . ?
C00R N00Q C00Z C010 90.1(3) . . . . ?
C00R N00Q C1 C0 -96.5(7) . . . . ?
C00S N009 C00J C00K 3.5(3) . . . . ?
C00S N009 C00J C00O -176.28(19) . . . . ?
C00S N009 C00T C00X 94.1(2) . . . . ?
C00T N009 C00J C00K 175.97(19) . . . . ?
C00T N009 C00J C00O -3.8(3) . . . . ?
C00T N009 C00S C00V -94.9(2) . . . . ?
C00U N00Q C00R C00L 178.7(2) . . . . ?
C00U N00Q C00R C00N -2.9(4) . . . . ?
C00U N00Q C00Z C010 -97.4(3) . . . . ?
C00U N00Q C1 C0 109.7(6) . . . . ?
C00Z N00Q C00R C00L -9.1(4) . . . . ?
C00Z N00Q C00R C00N 169.3(3) . . . . ?
C00Z N00Q C00U C00Y -89.0(3) . . . . ?
C1 N00Q C00R C00L 26.3(6) . . . . ?
C1 N00Q C00R C00N -155.3(6) . . . . ?
C1 N00Q C00U C00Y -123.7(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 3.708
_oxdiff_exptl_absorpt_empirical_full_min 0.340
