# 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_lpx-20211213
_database_code_depnum_ccdc_archive 'CCDC 2150120'
_audit_update_record             
;
2022-02-04 deposited with the CCDC.	2022-07-29 downloaded from the CCDC.
;
_audit_creation_date             2021-12-15
_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         'C14 H12 Cl N4 O2, 2(H2 O)'
_chemical_formula_sum            'C14 H16 Cl N4 O4'
_chemical_formula_weight         339.76
_chemical_absolute_configuration unk
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cl1 C1 H1 O1 N1'
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           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.76520(10)
_cell_length_b                   6.84890(10)
_cell_length_c                   11.20770(10)
_cell_angle_alpha                90
_cell_angle_beta                 110.1070(10)
_cell_angle_gamma                90
_cell_volume                     775.977(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16507
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      71.4110
_cell_measurement_theta_min      4.2080
_shelx_estimated_absorpt_T_max   0.976
_shelx_estimated_absorpt_T_min   0.976
_exptl_absorpt_coefficient_mu    2.427
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.49683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.40.53 (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             354
_exptl_crystal_size_max          0.01
_exptl_crystal_size_mid          0.01
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0195
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            18673
_diffrn_reflns_point_group_measured_fraction_full 0.935
_diffrn_reflns_point_group_measured_fraction_max 0.930
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.404
_diffrn_reflns_theta_min         4.201
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.0521
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -56.00  34.00   1.00    1.00    --  -35.37  33.00-113.00   90
  2  ω   -105.00 -15.00   1.00    1.00    --  -35.37 -33.00  88.00   90
  3  ω     15.00 105.00   1.00    1.00    --   35.37  33.00-113.00   90
  4  ω    -34.00  56.00   1.00    1.00    --   35.37 -33.00  88.00   90
  5  ω     87.00 177.00   1.00    1.00    --  107.12  33.00-113.00   90
  6  ω     38.00 128.00   1.00    1.00    --  107.12 -33.00  88.00   90
  7  ω   -108.00 -34.00   1.00    1.00    --  -35.37 178.00 -90.00   74
  8  ω     16.00 105.00   1.00    1.00    --   35.37  38.00  30.00   89
  9  ω     55.00 108.00   1.00    1.00    --   35.37-178.00-180.00   53
 10  ω      9.00 103.00   1.00    1.00    --   35.37  77.00 -30.00   94
 11  ω     57.00 108.00   1.00    1.00    --   35.37 178.00 120.00   51
 12  ω     19.00 103.00   1.00    1.00    --   35.37  57.00 -90.00   84
 13  ω     80.00 175.00   1.00    1.00    --  107.12  77.00  30.00   95
 14  ω     89.00 174.00   1.00    1.00    --  107.12  61.00 -60.00   85
 15  ω     38.00 110.00   1.00    1.00    --  107.12 -95.00-150.00   72
 16  ω    100.00 177.00   1.00    1.00    --  107.12 111.00 120.00   77
 17  ω     80.00 175.00   1.00    1.00    --  107.12  77.00   0.00   95
 18  ω     80.00 175.00   1.00    1.00    --  107.12  77.00 -30.00   95
 19  ω     39.00 125.00   1.00    1.00    --  107.12 -45.00   0.00   86
 20  ω     57.00 150.00   1.00    1.00    --  107.12 178.00  60.00   93
 21  ω     80.00 175.00   1.00    1.00    --  107.12  77.00 -60.00   95
 22  ω     80.00 175.00   1.00    1.00    --  107.12  77.00 -90.00   95
 23  ω     89.00 174.00   1.00    1.00    --  107.12  61.00  30.00   85
 24  ω     86.00 177.00   1.00    1.00    --  107.12  30.00 -60.00   91
 25  ω     89.00 174.00   1.00    1.00    --  107.12  61.00   0.00   85
 26  ω     89.00 174.00   1.00    1.00    --  107.12  61.00 -30.00   85
 27  ω     86.00 177.00   1.00    1.00    --  107.12  32.00  39.84   91
 28  ω     38.00 110.00   1.00    1.00    --  107.12 -95.00 -90.00   72
 29  ω     90.00 176.00   1.00    1.00    --  107.12  45.00   0.00   86
 30  ω     86.00 177.00   1.00    1.00    --  107.12  30.00  30.00   91
 31  ω     86.00 177.00   1.00    1.00    --  107.12  30.00  60.00   91
 32  ω     69.00 178.00   1.00    1.00    --  107.12  15.00   0.00  109
 33  ω     69.00 178.00   1.00    1.00    --  107.12  15.00 -60.00  109
 34  ω     89.00 174.00   1.00    1.00    --  107.12  61.00 -90.00   85
 35  ω     90.00 176.00   1.00    1.00    --  107.12  45.00 -30.00   86
 36  ω     86.00 177.00   1.00    1.00    --  107.12  30.00 -30.00   91
 37  ω     37.00 113.00   1.00    1.00    --  107.12-111.00  90.00   76
 38  ω   -103.00  -9.00   1.00    1.00    --  -35.37 -77.00-120.00   94
 39  ω      1.00  74.00   1.00    1.00    --   35.37 -99.00-150.00   73
 40  ω      1.00  74.00   1.00    1.00    --   35.37 -99.00 -30.00   73
 41  ω      1.00  74.00   1.00    1.00    --   35.37 -99.00  90.00   73
 42  ω      6.00 107.00   1.00    1.00    --   35.37  19.00-120.00  101
 43  ω      9.00 103.00   1.00    1.00    --   35.37  77.00-180.00   94
 44  ω      9.00 103.00   1.00    1.00    --   35.37  77.00  60.00   94
 45  ω     19.00 103.00   1.00    1.00    --   35.37  57.00 150.00   84
 46  ω    -36.00  65.00   1.00    1.00    --   35.37 -19.00 -60.00  101
 47  ω     57.00 108.00   1.00    1.00    --   35.37 178.00  30.00   51
 48  ω      9.00 103.00   1.00    1.00    --   35.37  77.00  90.00   94
 49  ω     80.00 175.00   1.00    1.00    --  107.12  77.00-180.00   95
 50  ω     90.00 176.00   1.00    1.00    --  107.12  45.00  90.00   86
 51  ω     38.00 110.00   1.00    1.00    --  107.12 -95.00 150.00   72
 52  ω     69.00 178.00   1.00    1.00    --  107.12  15.00-180.00  109
 53  ω     80.00 175.00   1.00    1.00    --  107.12  77.00-150.00   95
 54  ω     80.00 175.00   1.00    1.00    --  107.12  77.00-120.00   95
 55  ω     37.00 113.00   1.00    1.00    --  107.12-111.00  60.00   76
 56  ω     80.00 175.00   1.00    1.00    --  107.12  77.00 120.00   95
 57  ω     80.00 175.00   1.00    1.00    --  107.12  77.00  60.00   95
 58  ω     80.00 175.00   1.00    1.00    --  107.12  77.00 150.00   95
 59  ω     80.00 175.00   1.00    1.00    --  107.12  77.00  90.00   95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0261919000
_diffrn_orient_matrix_UB_12      -0.0910091000
_diffrn_orient_matrix_UB_13      -0.1321287000
_diffrn_orient_matrix_UB_21      0.1479994000
_diffrn_orient_matrix_UB_22      0.0191722000
_diffrn_orient_matrix_UB_23      0.0180768000
_diffrn_orient_matrix_UB_31      0.0254342000
_diffrn_orient_matrix_UB_32      -0.2047919000
_diffrn_orient_matrix_UB_33      0.0602647000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.710
_reflns_Friedel_fraction_full    0.857
_reflns_Friedel_fraction_max     0.848
_reflns_number_gt                2805
_reflns_number_total             2824
_reflns_odcompleteness_completeness 100.00
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.53 (Rigaku OD, 2019)'
_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         0.314
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.141
_refine_ls_abs_structure_details 
;
 Flack x determined using 1143 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.023(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     216
_refine_ls_number_reflns         2824
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0435
_refine_ls_restrained_S_all      1.149
_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)+(0.0741P)²+0.1208P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1066
_refine_ls_wR_factor_ref         0.1067
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H004 of O004, All C(H,H) groups
 At 1.5 times of:
  All O(H,H) groups, H002 of O002
2.a Free rotating group:
 O003(H00F,H00G), O1(H1A,H1B)
2.b Rotating group:
 O004(H004)
2.c Secondary CH2 refined with riding coordinates:
 C00E(H00A,H00B), C00H(H00C,H00E)
2.d Aromatic/amide H refined with riding coordinates:
 C00D(H00D), C00I(H00I), C00J(H00J), C00K(H00K), C00L(H00L), C00N(H00N)
2.e Idealised tetrahedral OH refined as rotating group:
 O002(H002)
;
_atom_sites_solution_hydrogens   mixed
_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 0.38424(7) 0.45561(13) 1.08289(6) 0.0389(2) Uani 1 1 d . . . . .
O002 O 0.84129(19) 0.6891(3) 0.76206(16) 0.0280(4) Uani 1 1 d . . . . .
H002 H 0.904034 0.613406 0.785710 0.042 Uiso 1 1 calc R U . . .
O003 O 1.03873(19) 0.4220(4) 0.8747(2) 0.0371(5) Uani 1 1 d G . . . .
H00F H 1.110034 0.433652 0.858697 0.056 Uiso 1 1 d G U . . .
H00G H 1.023218 0.299983 0.869747 0.056 Uiso 1 1 d G U . . .
O004 O 0.6613(2) 0.9409(4) 0.58559(18) 0.0397(5) Uani 1 1 d . . . . .
H004 H 0.658833 0.938885 0.507831 0.048 Uiso 1 1 d R U . . .
N005 N 0.64434(19) 0.4331(4) 0.79948(17) 0.0238(5) Uani 1 1 d . . . . .
N007 N 0.2862(2) 0.4583(5) 0.8347(2) 0.0306(5) Uani 1 1 d . . . . .
N008 N 0.40576(19) 0.4465(4) 0.68978(17) 0.0266(5) Uani 1 1 d . . . . .
C009 C 0.7406(2) 0.6092(4) 0.6548(2) 0.0202(5) Uani 1 1 d . . . . .
N00A N 0.6485(2) 0.4453(5) 1.00231(18) 0.0321(5) Uani 1 1 d . . . . .
C00B C 0.7883(2) 0.5738(4) 0.5430(2) 0.0217(5) Uani 1 1 d . . . . .
C00C C 0.5156(2) 0.4434(5) 0.79297(19) 0.0216(5) Uani 1 1 d . . . . .
C00D C 0.9132(3) 0.6315(5) 0.5472(3) 0.0309(6) Uani 1 1 d . . . . .
H00D H 0.971410 0.687176 0.620938 0.037 Uiso 1 1 calc R U . . .
C00E C 0.6269(3) 0.7558(5) 0.6189(2) 0.0269(6) Uani 1 1 d . . . . .
H00A H 0.554296 0.704152 0.547963 0.032 Uiso 1 1 calc R U . . .
H00B H 0.595836 0.770390 0.690093 0.032 Uiso 1 1 calc R U . . .
C00F C 0.5192(2) 0.4500(5) 0.9190(2) 0.0246(5) Uani 1 1 d . . . . .
C00G C 0.3971(2) 0.4546(5) 0.9337(2) 0.0261(5) Uani 1 1 d . . . . .
C00H C 0.6943(2) 0.4139(4) 0.6935(2) 0.0227(5) Uani 1 1 d . . . . .
H00C H 0.625028 0.359831 0.620683 0.027 Uiso 1 1 calc R U . . .
H00E H 0.767788 0.322808 0.717384 0.027 Uiso 1 1 calc R U . . .
C00I C 0.7180(2) 0.4341(5) 0.9274(2) 0.0300(6) Uani 1 1 d . . . . .
H00I H 0.809919 0.427318 0.957791 0.036 Uiso 1 1 calc R U . . .
C00J C 0.2962(2) 0.4543(6) 0.7191(2) 0.0315(6) Uani 1 1 d . . . . .
H00J H 0.216918 0.457285 0.650895 0.038 Uiso 1 1 calc R U . . .
C00K C 0.7040(3) 0.4898(5) 0.4309(2) 0.0308(6) Uani 1 1 d . . . . .
H00K H 0.619789 0.450332 0.426084 0.037 Uiso 1 1 calc R U . . .
C00L C 0.8675(3) 0.5232(5) 0.3321(3) 0.0412(8) Uani 1 1 d . . . . .
H00L H 0.894200 0.506833 0.262131 0.049 Uiso 1 1 calc R U . . .
C00M C 0.7438(3) 0.4642(6) 0.3265(3) 0.0395(7) Uani 1 1 d . . . . .
C00N C 0.9520(3) 0.6068(6) 0.4420(3) 0.0420(8) Uani 1 1 d . . . . .
H00N H 1.035759 0.646983 0.445701 0.050 Uiso 1 1 calc R U . . .
O1 O 0.9337(3) 0.0575(4) 0.8760(3) 0.0522(7) Uani 1 1 d G . . . .
H1A H 0.887741 -0.027185 0.824042 0.078 Uiso 1 1 d G U . . .
H1B H 0.928169 0.024541 0.947191 0.078 Uiso 1 1 d G 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 C00G 1.725(2) . ?
O002 H002 0.8200 . ?
O002 C009 1.423(3) . ?
O003 H00F 0.8499 . ?
O003 H00G 0.8501 . ?
O004 H004 0.8629 . ?
O004 C00E 1.406(4) . ?
N005 C00C 1.365(3) . ?
N005 C00H 1.469(3) . ?
N005 C00I 1.379(3) . ?
N007 C00G 1.321(3) . ?
N007 C00J 1.337(3) . ?
N008 C00C 1.340(3) . ?
N008 C00J 1.330(3) . ?
C009 C00B 1.528(3) . ?
C009 C00E 1.527(4) . ?
C009 C00H 1.540(4) . ?
N00A C00F 1.384(3) . ?
N00A C00I 1.305(3) . ?
C00B C00D 1.387(4) . ?
C00B C00K 1.395(4) . ?
C00C C00F 1.400(3) . ?
C00D H00D 0.9300 . ?
C00D C00N 1.390(4) . ?
C00E H00A 0.9700 . ?
C00E H00B 0.9700 . ?
C00F C00G 1.380(3) . ?
C00H H00C 0.9700 . ?
C00H H00E 0.9700 . ?
C00I H00I 0.9300 . ?
C00J H00J 0.9300 . ?
C00K H00K 0.9300 . ?
C00K C00M 1.389(4) . ?
C00L H00L 0.9300 . ?
C00L C00M 1.372(5) . ?
C00L C00N 1.379(5) . ?
C00N H00N 0.9300 . ?
O1 H1A 0.8500 . ?
O1 H1B 0.8502 . ?

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
C009 O002 H002 109.5 . . ?
H00F O003 H00G 104.5 . . ?
C00E O004 H004 109.6 . . ?
C00C N005 C00H 127.53(18) . . ?
C00C N005 C00I 105.44(18) . . ?
C00I N005 C00H 127.0(2) . . ?
C00G N007 C00J 117.5(2) . . ?
C00J N008 C00C 112.43(19) . . ?
O002 C009 C00B 112.39(19) . . ?
O002 C009 C00E 106.2(2) . . ?
O002 C009 C00H 108.81(19) . . ?
C00B C009 C00H 109.0(2) . . ?
C00E C009 C00B 110.7(2) . . ?
C00E C009 C00H 109.7(2) . . ?
C00I N00A C00F 103.50(19) . . ?
C00D C00B C009 121.4(2) . . ?
C00D C00B C00K 118.1(2) . . ?
C00K C00B C009 120.4(2) . . ?
N005 C00C C00F 105.77(18) . . ?
N008 C00C N005 128.7(2) . . ?
N008 C00C C00F 125.5(2) . . ?
C00B C00D H00D 119.8 . . ?
C00B C00D C00N 120.4(3) . . ?
C00N C00D H00D 119.8 . . ?
O004 C00E C009 113.7(2) . . ?
O004 C00E H00A 108.8 . . ?
O004 C00E H00B 108.8 . . ?
C009 C00E H00A 108.8 . . ?
C009 C00E H00B 108.8 . . ?
H00A C00E H00B 107.7 . . ?
N00A C00F C00C 110.7(2) . . ?
C00G C00F N00A 134.3(2) . . ?
C00G C00F C00C 115.0(2) . . ?
N007 C00G Cl01 117.56(18) . . ?
N007 C00G C00F 121.6(2) . . ?
C00F C00G Cl01 120.84(18) . . ?
N005 C00H C009 113.2(2) . . ?
N005 C00H H00C 108.9 . . ?
N005 C00H H00E 108.9 . . ?
C009 C00H H00C 108.9 . . ?
C009 C00H H00E 108.9 . . ?
H00C C00H H00E 107.8 . . ?
N005 C00I H00I 122.7 . . ?
N00A C00I N005 114.6(2) . . ?
N00A C00I H00I 122.7 . . ?
N007 C00J H00J 116.0 . . ?
N008 C00J N007 127.9(2) . . ?
N008 C00J H00J 116.0 . . ?
C00B C00K H00K 119.4 . . ?
C00M C00K C00B 121.2(3) . . ?
C00M C00K H00K 119.4 . . ?
C00M C00L H00L 120.2 . . ?
C00M C00L C00N 119.7(3) . . ?
C00N C00L H00L 120.2 . . ?
C00L C00M C00K 120.0(3) . . ?
C00D C00N H00N 119.7 . . ?
C00L C00N C00D 120.7(3) . . ?
C00L C00N H00N 119.7 . . ?
H1A O1 H1B 104.5 . . ?

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
O002 C009 C00B C00D -5.1(4) . . . . ?
O002 C009 C00B C00K 177.9(2) . . . . ?
O002 C009 C00E O004 60.9(3) . . . . ?
O002 C009 C00H N005 58.1(3) . . . . ?
N005 C00C C00F N00A 0.4(4) . . . . ?
N005 C00C C00F C00G -178.0(3) . . . . ?
N008 C00C C00F N00A -179.7(3) . . . . ?
N008 C00C C00F C00G 1.8(5) . . . . ?
C009 C00B C00D C00N -176.7(3) . . . . ?
C009 C00B C00K C00M 177.2(3) . . . . ?
N00A C00F C00G Cl01 0.1(6) . . . . ?
N00A C00F C00G N007 -179.9(4) . . . . ?
C00B C009 C00E O004 -61.4(3) . . . . ?
C00B C009 C00H N005 -179.06(19) . . . . ?
C00B C00D C00N C00L -0.5(5) . . . . ?
C00B C00K C00M C00L -0.5(5) . . . . ?
C00C N005 C00H C009 99.6(3) . . . . ?
C00C N005 C00I N00A -0.4(4) . . . . ?
C00C N008 C00J N007 -0.3(6) . . . . ?
C00C C00F C00G Cl01 178.1(2) . . . . ?
C00C C00F C00G N007 -1.9(5) . . . . ?
C00D C00B C00K C00M 0.1(4) . . . . ?
C00E C009 C00B C00D 113.4(3) . . . . ?
C00E C009 C00B C00K -63.6(3) . . . . ?
C00E C009 C00H N005 -57.7(2) . . . . ?
C00F N00A C00I N005 0.7(5) . . . . ?
C00G N007 C00J N008 0.2(6) . . . . ?
C00H N005 C00C N008 -3.0(5) . . . . ?
C00H N005 C00C C00F 176.9(3) . . . . ?
C00H N005 C00I N00A -177.3(3) . . . . ?
C00H C009 C00B C00D -125.8(3) . . . . ?
C00H C009 C00B C00K 57.2(3) . . . . ?
C00H C009 C00E O004 178.31(19) . . . . ?
C00I N005 C00C N008 -179.9(3) . . . . ?
C00I N005 C00C C00F 0.0(3) . . . . ?
C00I N005 C00H C009 -84.2(4) . . . . ?
C00I N00A C00F C00C -0.7(4) . . . . ?
C00I N00A C00F C00G 177.4(4) . . . . ?
C00J N007 C00G Cl01 -178.9(3) . . . . ?
C00J N007 C00G C00F 1.0(5) . . . . ?
C00J N008 C00C N005 179.0(3) . . . . ?
C00J N008 C00C C00F -0.8(5) . . . . ?
C00K C00B C00D C00N 0.4(4) . . . . ?
C00M C00L C00N C00D 0.1(6) . . . . ?
C00N C00L C00M C00K 0.3(6) . . . . ?

_olex2_date_sample_data_collection 2021-12-13
_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 2.866
_oxdiff_exptl_absorpt_empirical_full_min 0.675
