# Electronic Supplementary Material (ESI) for Organic Chemistry Frontiers.
# This journal is © the Partner Organisations 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_exp_1300
_database_code_depnum_ccdc_archive 'CCDC 2164194'
loop_
_audit_author_name
_audit_author_address
'Dnyandev B Jarhad'
;Seoul National university
South Korea
;
_audit_update_record             
;
2022-04-04 deposited with the CCDC.	2022-08-22 downloaded from the CCDC.
;
_audit_creation_date             2018-08-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H18 Cl I N4 O'
_chemical_formula_sum            'C16 H18 Cl I N4 O'
_chemical_formula_weight         444.69
_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'
I I -0.4742 1.8119 '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      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   11.7366(6)
_cell_length_b                   17.1589(6)
_cell_length_c                   9.5008(6)
_cell_angle_alpha                90
_cell_angle_beta                 108.684(6)
_cell_angle_gamma                90
_cell_volume                     1812.51(17)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5662
_cell_measurement_temperature    291.7(6)
_cell_measurement_theta_max      24.9660
_cell_measurement_theta_min      2.3750
_shelx_estimated_absorpt_T_max   0.746
_shelx_estimated_absorpt_T_min   0.574
_exptl_absorpt_coefficient_mu    1.923
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.75049
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic light white'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    white
_exptl_crystal_density_diffrn    1.630
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.325
_exptl_crystal_size_mid          0.268
_exptl_crystal_size_min          0.162
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0326
_diffrn_reflns_av_unetI/netI     0.0331
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.884
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            16669
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.884
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.691
_diffrn_reflns_theta_min         2.183
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      291.7(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2262
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.884
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -83.00 -12.00   1.00    9.61    --  -11.20 -38.00 -90.00   71
  2  ω     37.00  99.00   1.00    9.61    --   11.67 178.00  90.00   62
  3  ω    -13.00  86.00   1.00    9.61    --   11.67  38.00 -90.00   99
  4  ω    -15.00  92.00   1.00    9.61    --   11.67  19.00-180.00  107
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0423473000
_diffrn_orient_matrix_UB_12      0.0147585000
_diffrn_orient_matrix_UB_13      -0.0322955000
_diffrn_orient_matrix_UB_21      -0.0314579000
_diffrn_orient_matrix_UB_22      -0.0186504000
_diffrn_orient_matrix_UB_23      -0.0679560000
_diffrn_orient_matrix_UB_31      -0.0358843000
_diffrn_orient_matrix_UB_32      0.0338097000
_diffrn_orient_matrix_UB_33      -0.0234533000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3291
_reflns_number_total             4552
_reflns_odcompleteness_completeness 99.95
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.117
_refine_diff_density_min         -0.844
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         4552
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0842
_refine_ls_R_factor_gt           0.0579
_refine_ls_restrained_S_all      1.049
_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)+(0.0456P)²+3.0827P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1348
_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 Ternary CH refined with riding coordinates:
 C00Q(H00Q)
2.b Secondary CH2 refined with riding coordinates:
 C00V(H00A,H00B), C00Y(H00C,H00D), C010(H01A,H01B), C012(H01C,H01D), C014(H01E,
 H01F), C016(H01G,H01H), C018(H01I,H01J)
2.c Idealised Me refined as rotating group:
 C01A(H01K,H01L,H01M)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
I01 I 0.27954(4) -0.22221(2) 0.86261(6) 0.1021(2) Uani 1 1 d . . . . .
Cl00 Cl 0.67327(9) -0.03168(7) 0.96696(13) 0.0609(3) Uani 1 1 d . . . . .
O005 O 0.1238(2) 0.05106(17) 0.4460(3) 0.0541(7) Uani 1 1 d . . . . .
N008 N 0.3240(2) 0.01987(17) 0.5270(3) 0.0370(6) Uani 1 1 d . . . . .
N009 N 0.5089(3) 0.05897(17) 0.6704(3) 0.0390(7) Uani 1 1 d . . . . .
N00B N 0.2996(3) -0.09116(18) 0.6755(4) 0.0466(8) Uani 1 1 d . . . . .
N00D N 0.4743(3) -0.1121(2) 0.8895(4) 0.0487(8) Uani 1 1 d . . . . .
C00F C 0.4735(3) -0.0056(2) 0.7307(4) 0.0366(8) Uani 1 1 d . . . . .
C00H C 0.4175(3) 0.0729(2) 0.5500(4) 0.0373(8) Uani 1 1 d . . . . .
C00I C 0.3594(3) -0.0305(2) 0.6452(4) 0.0375(8) Uani 1 1 d . . . . .
C00M C 0.5285(3) -0.0516(2) 0.8537(4) 0.0413(8) Uani 1 1 d . . . . .
C00O C 0.4106(3) 0.1365(2) 0.4521(4) 0.0427(8) Uani 1 1 d . . . . .
C00Q C 0.2153(3) 0.0191(2) 0.3980(4) 0.0435(9) Uani 1 1 d . . . . .
H00Q H 0.228206 0.054264 0.323201 0.052 Uiso 1 1 calc R . . . .
C00R C 0.4034(4) 0.1912(2) 0.3743(5) 0.0496(9) Uani 1 1 d . . . . .
C00U C 0.3631(4) -0.1274(2) 0.7987(5) 0.0509(10) Uani 1 1 d . . . . .
C00V C 0.1847(4) -0.0599(3) 0.3282(5) 0.0584(11) Uani 1 1 d . . . . .
H00A H 0.173592 -0.096645 0.400267 0.070 Uiso 1 1 calc R . . . .
H00B H 0.249436 -0.078564 0.294308 0.070 Uiso 1 1 calc R . . . .
C00Y C 0.3890(5) 0.2607(3) 0.2792(6) 0.0661(13) Uani 1 1 d . . . . .
H00C H 0.409393 0.247302 0.191052 0.079 Uiso 1 1 calc R . . . .
H00D H 0.444861 0.300593 0.332481 0.079 Uiso 1 1 calc R . . . .
C010 C 0.0689(5) -0.0526(4) 0.1971(5) 0.0741(15) Uani 1 1 d . . . . .
H01A H 0.083926 -0.021813 0.119253 0.089 Uiso 1 1 calc R . . . .
H01B H 0.042375 -0.103945 0.157250 0.089 Uiso 1 1 calc R . . . .
C012 C 0.0140(4) 0.0600(3) 0.3246(6) 0.0752(15) Uani 1 1 d . . . . .
H01C H 0.026145 0.098037 0.255208 0.090 Uiso 1 1 calc R . . . .
H01D H -0.048117 0.079791 0.362250 0.090 Uiso 1 1 calc R . . . .
C014 C -0.0271(4) -0.0147(4) 0.2451(6) 0.0823(17) Uani 1 1 d . . . . .
H01E H -0.096628 -0.004921 0.158532 0.099 Uiso 1 1 calc R . . . .
H01F H -0.051560 -0.049971 0.309971 0.099 Uiso 1 1 calc R . . . .
C016 C 0.2644(5) 0.2931(3) 0.2333(8) 0.0850(18) Uani 1 1 d . . . . .
H01G H 0.246286 0.308882 0.321846 0.102 Uiso 1 1 calc R . . . .
H01H H 0.262190 0.339505 0.174179 0.102 Uiso 1 1 calc R . . . .
C018 C 0.1693(7) 0.2396(5) 0.1475(13) 0.156(5) Uani 1 1 d . . . . .
H01I H 0.193964 0.220766 0.065481 0.187 Uiso 1 1 calc R . . . .
H01J H 0.171149 0.195109 0.211110 0.187 Uiso 1 1 calc R . . . .
C01A C 0.0477(8) 0.2618(5) 0.0868(11) 0.132(3) Uani 1 1 d . . . . .
H01K H 0.017879 0.277934 0.165295 0.198 Uiso 1 1 calc GR . . . .
H01L H 0.001353 0.218392 0.035108 0.198 Uiso 1 1 calc GR . . . .
H01M H 0.041055 0.304246 0.018798 0.198 Uiso 1 1 calc GR . . . .


_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
I01 C00U 2.088(4) . ?
Cl00 C00M 1.729(4) . ?
O005 C00Q 1.406(5) . ?
O005 C012 1.436(5) . ?
N008 C00H 1.387(4) . ?
N008 C00I 1.373(5) . ?
N008 C00Q 1.459(5) . ?
N009 C00F 1.371(5) . ?
N009 C00H 1.315(5) . ?
N00B C00I 1.337(5) . ?
N00B C00U 1.324(5) . ?
N00D C00M 1.318(5) . ?
N00D C00U 1.340(5) . ?
C00F C00I 1.392(5) . ?
C00F C00M 1.387(5) . ?
C00H C00O 1.420(5) . ?
C00O C00R 1.181(5) . ?
C00Q H00Q 0.9800 . ?
C00Q C00V 1.500(6) . ?
C00R C00Y 1.473(6) . ?
C00V H00A 0.9700 . ?
C00V H00B 0.9700 . ?
C00V C010 1.526(6) . ?
C00Y H00C 0.9700 . ?
C00Y H00D 0.9700 . ?
C00Y C016 1.493(8) . ?
C010 H01A 0.9700 . ?
C010 H01B 0.9700 . ?
C010 C014 1.493(8) . ?
C012 H01C 0.9700 . ?
C012 H01D 0.9700 . ?
C012 C014 1.489(8) . ?
C014 H01E 0.9700 . ?
C014 H01F 0.9700 . ?
C016 H01G 0.9700 . ?
C016 H01H 0.9700 . ?
C016 C018 1.472(10) . ?
C018 H01I 0.9700 . ?
C018 H01J 0.9700 . ?
C018 C01A 1.410(11) . ?
C01A H01K 0.9600 . ?
C01A H01L 0.9600 . ?
C01A H01M 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
C00Q O005 C012 111.3(3) . . ?
C00H N008 C00Q 125.0(3) . . ?
C00I N008 C00H 105.5(3) . . ?
C00I N008 C00Q 129.5(3) . . ?
C00H N009 C00F 103.8(3) . . ?
C00U N00B C00I 111.7(3) . . ?
C00M N00D C00U 116.1(3) . . ?
N009 C00F C00I 111.6(3) . . ?
N009 C00F C00M 133.7(3) . . ?
C00M C00F C00I 114.7(3) . . ?
N008 C00H C00O 121.6(3) . . ?
N009 C00H N008 113.7(3) . . ?
N009 C00H C00O 124.7(3) . . ?
N008 C00I C00F 105.4(3) . . ?
N00B C00I N008 128.6(3) . . ?
N00B C00I C00F 126.0(3) . . ?
N00D C00M Cl00 117.0(3) . . ?
N00D C00M C00F 122.2(3) . . ?
C00F C00M Cl00 120.7(3) . . ?
C00R C00O C00H 177.4(4) . . ?
O005 C00Q N008 106.1(3) . . ?
O005 C00Q H00Q 107.9 . . ?
O005 C00Q C00V 113.3(3) . . ?
N008 C00Q H00Q 107.9 . . ?
N008 C00Q C00V 113.6(3) . . ?
C00V C00Q H00Q 107.9 . . ?
C00O C00R C00Y 177.1(5) . . ?
N00B C00U I01 116.1(3) . . ?
N00B C00U N00D 129.3(4) . . ?
N00D C00U I01 114.6(3) . . ?
C00Q C00V H00A 110.1 . . ?
C00Q C00V H00B 110.1 . . ?
C00Q C00V C010 108.1(4) . . ?
H00A C00V H00B 108.4 . . ?
C010 C00V H00A 110.1 . . ?
C010 C00V H00B 110.1 . . ?
C00R C00Y H00C 109.0 . . ?
C00R C00Y H00D 109.0 . . ?
C00R C00Y C016 112.9(4) . . ?
H00C C00Y H00D 107.8 . . ?
C016 C00Y H00C 109.0 . . ?
C016 C00Y H00D 109.0 . . ?
C00V C010 H01A 109.6 . . ?
C00V C010 H01B 109.6 . . ?
H01A C010 H01B 108.1 . . ?
C014 C010 C00V 110.4(4) . . ?
C014 C010 H01A 109.6 . . ?
C014 C010 H01B 109.6 . . ?
O005 C012 H01C 109.2 . . ?
O005 C012 H01D 109.2 . . ?
O005 C012 C014 112.1(4) . . ?
H01C C012 H01D 107.9 . . ?
C014 C012 H01C 109.2 . . ?
C014 C012 H01D 109.2 . . ?
C010 C014 H01E 109.2 . . ?
C010 C014 H01F 109.2 . . ?
C012 C014 C010 112.1(4) . . ?
C012 C014 H01E 109.2 . . ?
C012 C014 H01F 109.2 . . ?
H01E C014 H01F 107.9 . . ?
C00Y C016 H01G 108.4 . . ?
C00Y C016 H01H 108.4 . . ?
H01G C016 H01H 107.5 . . ?
C018 C016 C00Y 115.3(6) . . ?
C018 C016 H01G 108.4 . . ?
C018 C016 H01H 108.4 . . ?
C016 C018 H01I 106.5 . . ?
C016 C018 H01J 106.5 . . ?
H01I C018 H01J 106.5 . . ?
C01A C018 C016 123.1(8) . . ?
C01A C018 H01I 106.5 . . ?
C01A C018 H01J 106.5 . . ?
C018 C01A H01K 109.5 . . ?
C018 C01A H01L 109.5 . . ?
C018 C01A H01M 109.5 . . ?
H01K C01A H01L 109.5 . . ?
H01K C01A H01M 109.5 . . ?
H01L C01A H01M 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
O005 C00Q C00V C010 57.9(5) . . . . ?
O005 C012 C014 C010 -53.2(7) . . . . ?
N008 C00Q C00V C010 179.1(4) . . . . ?
N009 C00F C00I N008 0.8(4) . . . . ?
N009 C00F C00I N00B -179.2(3) . . . . ?
N009 C00F C00M Cl00 -0.4(6) . . . . ?
N009 C00F C00M N00D 180.0(4) . . . . ?
C00F N009 C00H N008 -0.8(4) . . . . ?
C00F N009 C00H C00O 177.7(3) . . . . ?
C00H N008 C00I N00B 178.8(4) . . . . ?
C00H N008 C00I C00F -1.2(4) . . . . ?
C00H N008 C00Q O005 -103.4(4) . . . . ?
C00H N008 C00Q C00V 131.5(4) . . . . ?
C00H N009 C00F C00I 0.0(4) . . . . ?
C00H N009 C00F C00M 177.3(4) . . . . ?
C00I N008 C00H N009 1.3(4) . . . . ?
C00I N008 C00H C00O -177.3(3) . . . . ?
C00I N008 C00Q O005 79.6(4) . . . . ?
C00I N008 C00Q C00V -45.5(5) . . . . ?
C00I N00B C00U I01 178.8(3) . . . . ?
C00I N00B C00U N00D -1.2(6) . . . . ?
C00I C00F C00M Cl00 176.9(3) . . . . ?
C00I C00F C00M N00D -2.8(5) . . . . ?
C00M N00D C00U I01 -178.7(3) . . . . ?
C00M N00D C00U N00B 1.3(7) . . . . ?
C00M C00F C00I N008 -177.1(3) . . . . ?
C00M C00F C00I N00B 3.0(6) . . . . ?
C00Q O005 C012 C014 56.1(6) . . . . ?
C00Q N008 C00H N009 -176.3(3) . . . . ?
C00Q N008 C00H C00O 5.1(5) . . . . ?
C00Q N008 C00I N00B -3.8(6) . . . . ?
C00Q N008 C00I C00F 176.3(3) . . . . ?
C00Q C00V C010 C014 -52.8(6) . . . . ?
C00R C00Y C016 C018 -60.2(8) . . . . ?
C00U N00B C00I N008 178.9(4) . . . . ?
C00U N00B C00I C00F -1.1(6) . . . . ?
C00U N00D C00M Cl00 -178.7(3) . . . . ?
C00U N00D C00M C00F 0.9(6) . . . . ?
C00V C010 C014 C012 52.1(7) . . . . ?
C00Y C016 C018 C01A -175.8(8) . . . . ?
C012 O005 C00Q N008 174.7(3) . . . . ?
C012 O005 C00Q C00V -60.0(5) . . . . ?

_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 1.244
_oxdiff_exptl_absorpt_empirical_full_min 0.762
####################################################################### 
# 
# 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_exp_1600
_database_code_depnum_ccdc_archive 'CCDC 2164196'
loop_
_audit_author_name
_audit_author_address
'Dnyandev B Jarhad'
;Seoul National university
South Korea
;
_audit_update_record             
;
2022-04-04 deposited with the CCDC.	2022-08-22 downloaded from the CCDC.
;
_audit_creation_date             2021-06-25
_audit_creation_method           
;
Olex2 1.2-ac21
(compiled 2015.09.16 svn.r134, GUI svn.r4998)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C16 H18 Cl I N4 O'
_chemical_formula_sum            'C16 H17 Cl I N4 O'
_chemical_formula_weight         443.68
_chemical_melting_point          ?
_chemical_oxdiff_formula         C16H18ClIN4O
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'
I I -0.4742 1.8119 '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      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                   10.3449(9)
_cell_length_b                   15.2749(15)
_cell_length_c                   11.5805(13)
_cell_angle_alpha                90
_cell_angle_beta                 98.234(10)
_cell_angle_gamma                90
_cell_volume                     1811.1(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3721
_cell_measurement_temperature    294.1(2)
_cell_measurement_theta_max      27.3710
_cell_measurement_theta_min      2.7910
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.925
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.08702
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.29d (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.627
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             876
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0644
_diffrn_reflns_av_unetI/netI     0.0744
_diffrn_reflns_Laue_measured_fraction_full 0.982
_diffrn_reflns_Laue_measured_fraction_max 0.815
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8344
_diffrn_reflns_point_group_measured_fraction_full 0.982
_diffrn_reflns_point_group_measured_fraction_max 0.815
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.639
_diffrn_reflns_theta_min         2.222
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      294.1(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2262
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.815
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -83.00  18.00   1.00   36.03    --  -11.20 -77.00  30.00  101
  2  ω    -62.00  37.00   1.00   36.03    --   11.83 -77.00-180.00   99
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0136394000
_diffrn_orient_matrix_UB_12      -0.0196039000
_diffrn_orient_matrix_UB_13      -0.0559282000
_diffrn_orient_matrix_UB_21      0.0069203000
_diffrn_orient_matrix_UB_22      -0.0420644000
_diffrn_orient_matrix_UB_23      0.0260308000
_diffrn_orient_matrix_UB_31      -0.0676379000
_diffrn_orient_matrix_UB_32      -0.0003392000
_diffrn_orient_matrix_UB_33      0.0047793000
_diffrn_oxdiff_ac3_digest_frames 
;
01c4b3ab5fa17d6427b26ed6a0d59ba94c00027e038
;
_diffrn_oxdiff_ac3_digest_hkl    
;
0192c853869648463c150909e44fa0cb92a3d5
;
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2636
_reflns_number_total             4171
_reflns_odcompleteness_completeness 97.12
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.033
_refine_diff_density_min         -0.846
_refine_diff_density_rms         0.162
_refine_ls_extinction_coef       0.0013(9)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         4171
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1110
_refine_ls_R_factor_gt           0.0726
_refine_ls_restrained_S_all      1.032
_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)+(0.1200P)²+2.0170P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1998
_refine_ls_wR_factor_ref         0.2446
_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 Ternary CH refined with riding coordinates:
 C00G(H00G)
2.b Secondary CH2 refined with riding coordinates:
 C00F(H00A,H00B), C00H(H00C,H00D), C00I(H00E,H00F), C00K(H00K,H00L), C00L(H00M,
 H00N), C00M(H00O,H00P), C00N(H00Q,H00R)
2.c Idealised Me refined as rotating group:
 C00J(H00H,H00I,H00J)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
I001 I 0.85766(5) 0.27658(4) 0.83728(5) 0.0826(3) Uani 1 1 d . . . . .
Cl02 Cl 0.26750(19) 0.32532(15) 0.6623(3) 0.0968(8) Uani 1 1 d . . . . .
O003 O 0.8866(5) 0.5093(4) 0.8466(4) 0.0711(13) Uani 1 1 d . . . . .
N004 N 0.7161(5) 0.4411(4) 0.7317(5) 0.0577(12) Uani 1 1 d . . . . .
N005 N 0.3336(5) 0.4859(4) 0.6214(5) 0.0630(14) Uani 1 1 d . . . . .
N006 N 0.5524(5) 0.5466(3) 0.6496(5) 0.0575(12) Uani 1 1 d . . . . .
N007 N 0.5837(5) 0.3245(4) 0.7461(6) 0.0659(15) Uani 1 1 d . . . . .
C008 C 0.5918(6) 0.4682(4) 0.6899(6) 0.0551(14) Uani 1 1 d . . . . .
C009 C 0.4207(7) 0.5503(4) 0.6167(6) 0.0604(16) Uani 1 1 d . . . . .
C00A C 0.7034(6) 0.3543(5) 0.7638(6) 0.0619(15) Uani 1 1 d . . . . .
C00B C 0.5108(6) 0.3944(4) 0.6986(6) 0.0550(14) Uani 1 1 d . . . . .
C00C C 0.3678(7) 0.6351(5) 0.5771(7) 0.0687(18) Uani 1 1 d . . . . .
C00D C 0.3797(7) 0.4084(5) 0.6611(7) 0.0654(17) Uani 1 1 d . . . . .
C00E C 0.3267(8) 0.7010(6) 0.5489(8) 0.0728(19) Uani 1 1 d . . . . .
C00F C 0.1199(8) 0.7891(5) 0.4972(8) 0.073(2) Uani 1 1 d . . . . .
H00A H 0.091380 0.774968 0.571189 0.088 Uiso 1 1 calc R . . . .
H00B H 0.086179 0.744476 0.441216 0.088 Uiso 1 1 calc R . . . .
C00G C 0.8322(8) 0.4946(7) 0.7319(7) 0.091(3) Uani 1 1 d . . . . .
H00G H 0.787303 0.550982 0.719145 0.109 Uiso 1 1 calc R . . . .
C00H C 0.2656(9) 0.7884(5) 0.5115(10) 0.088(3) Uani 1 1 d . . . . .
H00C H 0.298467 0.832156 0.569022 0.106 Uiso 1 1 calc R . . . .
H00D H 0.293261 0.805152 0.438020 0.106 Uiso 1 1 calc R . . . .
C00I C 0.0643(9) 0.8786(5) 0.4551(11) 0.097(3) Uani 1 1 d . . . . .
H00E H 0.089011 0.921550 0.515948 0.117 Uiso 1 1 calc R . . . .
H00F H 0.103214 0.896202 0.387267 0.117 Uiso 1 1 calc R . . . .
C00J C -0.0803(9) 0.8788(6) 0.4242(11) 0.106(3) Uani 1 1 d . . . . .
H00H H -0.104766 0.842876 0.356603 0.160 Uiso 1 1 calc GR . . . .
H00I H -0.110088 0.937649 0.407657 0.160 Uiso 1 1 calc GR . . . .
H00J H -0.119354 0.856156 0.488350 0.160 Uiso 1 1 calc GR . . . .
C00K C 1.0122(8) 0.5622(9) 0.6534(10) 0.116(4) Uani 1 1 d . . . . .
H00K H 1.076025 0.539402 0.607437 0.139 Uiso 1 1 calc R . . . .
H00L H 0.983237 0.618856 0.622023 0.139 Uiso 1 1 calc R . . . .
C00L C 1.0018(11) 0.5647(10) 0.8593(10) 0.134(5) Uani 1 1 d . . . . .
H00M H 0.973663 0.623273 0.876368 0.161 Uiso 1 1 calc R . . . .
H00N H 1.058706 0.544666 0.928098 0.161 Uiso 1 1 calc R . . . .
C00M C 1.0729(11) 0.5719(13) 0.7767(11) 0.176(8) Uani 1 1 d . . . . .
H00O H 1.142063 0.528698 0.791214 0.211 Uiso 1 1 calc R . . . .
H00P H 1.114198 0.628989 0.784417 0.211 Uiso 1 1 calc R . . . .
C00N C 0.8937(14) 0.4986(16) 0.6457(10) 0.216(11) Uani 1 1 d . . . . .
H00Q H 0.832148 0.514865 0.577944 0.259 Uiso 1 1 calc R . . . .
H00R H 0.924790 0.440150 0.631649 0.259 Uiso 1 1 calc R . . . .


_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
I001 C00A 2.072(7) . ?
Cl02 C00D 1.721(7) . ?
O003 C00G 1.385(9) . ?
O003 C00L 1.452(10) . ?
N004 C008 1.371(8) . ?
N004 C00A 1.388(9) . ?
N004 C00G 1.453(9) . ?
N005 C009 1.340(9) . ?
N005 C00D 1.333(9) . ?
N006 C008 1.328(9) . ?
N006 C009 1.362(9) . ?
N007 C00A 1.308(8) . ?
N007 C00B 1.376(8) . ?
C008 C00B 1.417(8) . ?
C009 C00C 1.456(11) . ?
C00B C00D 1.380(10) . ?
C00C C00E 1.122(11) . ?
C00E C00H 1.514(12) . ?
C00F H00A 0.9700 . ?
C00F H00B 0.9700 . ?
C00F C00H 1.493(11) . ?
C00F C00I 1.536(11) . ?
C00G H00G 0.9800 . ?
C00G C00N 1.259(13) . ?
C00H H00C 0.9700 . ?
C00H H00D 0.9700 . ?
C00I H00E 0.9700 . ?
C00I H00F 0.9700 . ?
C00I C00J 1.488(12) . ?
C00J H00H 0.9600 . ?
C00J H00I 0.9600 . ?
C00J H00J 0.9600 . ?
C00K H00K 0.9700 . ?
C00K H00L 0.9700 . ?
C00K C00M 1.483(16) . ?
C00K C00N 1.557(15) . ?
C00L H00M 0.9700 . ?
C00L H00N 0.9700 . ?
C00L C00M 1.291(15) . ?
C00M H00O 0.9700 . ?
C00M H00P 0.9700 . ?
C00N H00Q 0.9700 . ?
C00N H00R 0.9700 . ?

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
C00G O003 C00L 114.0(6) . . ?
C008 N004 C00A 105.3(5) . . ?
C008 N004 C00G 124.3(7) . . ?
C00A N004 C00G 130.3(7) . . ?
C00D N005 C009 117.2(6) . . ?
C008 N006 C009 112.3(5) . . ?
C00A N007 C00B 104.1(5) . . ?
N004 C008 C00B 105.6(5) . . ?
N006 C008 N004 128.5(6) . . ?
N006 C008 C00B 125.9(6) . . ?
N005 C009 N006 127.6(6) . . ?
N005 C009 C00C 116.2(6) . . ?
N006 C009 C00C 116.2(6) . . ?
N004 C00A I001 124.1(5) . . ?
N007 C00A I001 121.4(5) . . ?
N007 C00A N004 114.5(6) . . ?
N007 C00B C008 110.5(5) . . ?
N007 C00B C00D 134.7(6) . . ?
C00D C00B C008 114.8(6) . . ?
C00E C00C C009 178.6(9) . . ?
N005 C00D Cl02 116.7(5) . . ?
N005 C00D C00B 122.1(6) . . ?
C00B C00D Cl02 121.1(5) . . ?
C00C C00E C00H 177.6(9) . . ?
H00A C00F H00B 108.0 . . ?
C00H C00F H00A 109.3 . . ?
C00H C00F H00B 109.3 . . ?
C00H C00F C00I 111.6(7) . . ?
C00I C00F H00A 109.3 . . ?
C00I C00F H00B 109.3 . . ?
O003 C00G N004 108.4(6) . . ?
O003 C00G H00G 96.9 . . ?
N004 C00G H00G 96.9 . . ?
C00N C00G O003 124.8(8) . . ?
C00N C00G N004 122.5(9) . . ?
C00N C00G H00G 96.9 . . ?
C00E C00H H00C 108.7 . . ?
C00E C00H H00D 108.7 . . ?
C00F C00H C00E 114.3(7) . . ?
C00F C00H H00C 108.7 . . ?
C00F C00H H00D 108.7 . . ?
H00C C00H H00D 107.6 . . ?
C00F C00I H00E 108.9 . . ?
C00F C00I H00F 108.9 . . ?
H00E C00I H00F 107.7 . . ?
C00J C00I C00F 113.4(8) . . ?
C00J C00I H00E 108.9 . . ?
C00J C00I H00F 108.9 . . ?
C00I C00J H00H 109.5 . . ?
C00I C00J H00I 109.5 . . ?
C00I C00J H00J 109.5 . . ?
H00H C00J H00I 109.5 . . ?
H00H C00J H00J 109.5 . . ?
H00I C00J H00J 109.5 . . ?
H00K C00K H00L 108.2 . . ?
C00M C00K H00K 109.7 . . ?
C00M C00K H00L 109.7 . . ?
C00M C00K C00N 109.8(9) . . ?
C00N C00K H00K 109.7 . . ?
C00N C00K H00L 109.7 . . ?
O003 C00L H00M 107.0 . . ?
O003 C00L H00N 107.0 . . ?
H00M C00L H00N 106.7 . . ?
C00M C00L O003 121.4(10) . . ?
C00M C00L H00M 107.0 . . ?
C00M C00L H00N 107.0 . . ?
C00K C00M H00O 107.4 . . ?
C00K C00M H00P 107.4 . . ?
C00L C00M C00K 119.8(9) . . ?
C00L C00M H00O 107.4 . . ?
C00L C00M H00P 107.4 . . ?
H00O C00M H00P 106.9 . . ?
C00G C00N C00K 117.9(12) . . ?
C00G C00N H00Q 107.8 . . ?
C00G C00N H00R 107.8 . . ?
C00K C00N H00Q 107.8 . . ?
C00K C00N H00R 107.8 . . ?
H00Q C00N H00R 107.2 . . ?

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 C00G C00N C00K -30(3) . . . . ?
O003 C00L C00M C00K 30(3) . . . . ?
N004 C008 C00B N007 0.9(8) . . . . ?
N004 C008 C00B C00D 179.6(6) . . . . ?
N004 C00G C00N C00K 176.6(12) . . . . ?
N006 C008 C00B N007 -178.9(6) . . . . ?
N006 C008 C00B C00D -0.2(10) . . . . ?
N007 C00B C00D Cl02 -3.1(13) . . . . ?
N007 C00B C00D N005 177.5(7) . . . . ?
C008 N004 C00A I001 -178.6(5) . . . . ?
C008 N004 C00A N007 0.1(8) . . . . ?
C008 N004 C00G O003 116.0(8) . . . . ?
C008 N004 C00G C00N -86.5(18) . . . . ?
C008 N006 C009 N005 0.0(10) . . . . ?
C008 N006 C009 C00C 176.9(6) . . . . ?
C008 C00B C00D Cl02 178.6(5) . . . . ?
C008 C00B C00D N005 -0.9(11) . . . . ?
C009 N005 C00D Cl02 -178.0(5) . . . . ?
C009 N005 C00D C00B 1.5(11) . . . . ?
C009 N006 C008 N004 -179.2(6) . . . . ?
C009 N006 C008 C00B 0.6(10) . . . . ?
C00A N004 C008 N006 179.2(7) . . . . ?
C00A N004 C008 C00B -0.6(7) . . . . ?
C00A N004 C00G O003 -68.6(11) . . . . ?
C00A N004 C00G C00N 89.0(18) . . . . ?
C00A N007 C00B C008 -0.8(8) . . . . ?
C00A N007 C00B C00D -179.2(8) . . . . ?
C00B N007 C00A I001 179.2(5) . . . . ?
C00B N007 C00A N004 0.4(8) . . . . ?
C00D N005 C009 N006 -1.1(11) . . . . ?
C00D N005 C009 C00C -177.9(7) . . . . ?
C00G O003 C00L C00M -24(2) . . . . ?
C00G N004 C008 N006 -4.4(11) . . . . ?
C00G N004 C008 C00B 175.9(7) . . . . ?
C00G N004 C00A I001 5.2(10) . . . . ?
C00G N004 C00A N007 -176.0(7) . . . . ?
C00H C00F C00I C00J 172.2(9) . . . . ?
C00I C00F C00H C00E -178.0(9) . . . . ?
C00L O003 C00G N004 -178.1(9) . . . . ?
C00L O003 C00G C00N 25(2) . . . . ?
C00M C00K C00N C00G 29(3) . . . . ?
C00N C00K C00M C00L -30(3) . . . . ?

_shelx_SHELXL_version_number     2018/3
_olex2_date_sample_data_collection 2021-06-24
_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 18.004
_oxdiff_exptl_absorpt_empirical_full_min 0.352
