# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1996864'
loop_
_audit_author_name
_audit_author_address
'Attila Benyei'
;University of Debrecen
Hungary
;
_audit_update_record             
;
2020-04-14 deposited with the CCDC.	2020-06-01 downloaded from the CCDC.
;
_publcif_datablock.id            {315305c8-d6ea-47d5-b8ad-a48403d3902c}

_chemical_name_systematic        ?
_chemical_name_common            PdHL2Cl2
_chemical_formula_moiety         'C15 H23 Cl2 N5 O5 Pd, 2( H2 O)'
_chemical_formula_sum            'C15 H27 Cl2 N5 O7 Pd'
_chemical_formula_iupac          ?
_chemical_formula_weight         566.71
_chemical_absolute_configuration ad

_chemical_melting_point          ?

_space_group_crystal_system      monoclinic
_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                   5.7219(2)
_cell_length_b                   15.7524(5)
_cell_length_c                   12.0932(4)
_cell_angle_alpha                90
_cell_angle_beta                 97.5130(10)
_cell_angle_gamma                90
_cell_volume                     1080.65(6)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    111
_cell_measurement_theta_min      7.4316
_cell_measurement_theta_max      28.8610
_cell_measurement_temperature    102.(2)

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.126
_exptl_crystal_size_min          0.104
_exptl_crystal_density_diffrn    1.742
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             576

_exptl_absorpt_coefficient_mu    1.153
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_absorpt_correction_T_min  0.79
_exptl_absorpt_correction_T_max  0.89

_exptl_special_details           
;
;

_diffrn_ambient_temperature      102.(2)

_diffrn_source                   'microfocus sealed tube'
_diffrn_source_type              'INCOATEC I\mS 3.0'

_diffrn_radiation_type           ' Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'multilayer mirror INCOATEC'

_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'ω and π scan'

_diffrn_detector_area_resol_mean 7.3910

_diffrn_reflns_number            18516
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_unetI/netI     0.0303
_diffrn_reflns_theta_min         3.10
_diffrn_reflns_theta_max         26.76
_diffrn_reflns_theta_full        26.76
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15

_refine_special_details          
;
;

_reflns_number_total             4595
_reflns_number_gt                4368
_reflns_threshold_expression     'I > 2σ(I)'

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0208
_refine_ls_wR_factor_gt          0.0449
_refine_ls_wR_factor_ref         0.0465
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.048
_refine_ls_number_reflns         4595
_refine_ls_number_parameters     298
_refine_ls_number_restraints     10
_refine_ls_number_constraints    ?
_refine_ls_hydrogen_treatment    mixed
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0188P)²+0.1548P] where P=(Fo²+2Fc²)/3'

_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap

_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.289
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0018(7)
_refine_ls_abs_structure_details 
;

Flack x determined using 2002 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.005(11)

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'
N N 0.0061 0.0033 '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'
Pd Pd -0.9988 1.0072 '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'

_computing_data_collection       'Bruker Instrument Service vV6.2.6'
_computing_cell_refinement       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    Mercury
_computing_publication_material  'WinGX, PublCIF'

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C2 0.6607(7) 0.4834(2) 0.3263(3) 0.0338(8) Uani d . . . 1 . .
H H2 0.830225 0.480002 0.314619 0.041 Uiso calc U . R 1 . .
C C3 0.6149(7) 0.5684(2) 0.3789(3) 0.0307(8) Uani d . . . 1 . .
C C5 0.4039(7) 0.6467(2) 0.5047(3) 0.0334(8) Uani d . . . 1 . .
H H5A 0.229623 0.649664 0.495664 0.04 Uiso calc U . R 1 . .
H H5AB 0.460317 0.694104 0.461359 0.04 Uiso calc U . R 1 . .
C C6 0.4948(7) 0.6600(2) 0.6260(3) 0.0321(8) Uani d . . . 1 . .
C C8 0.7830(7) 0.6116(2) 0.7811(3) 0.0299(8) Uani d . . . 1 . .
H H8A 0.758633 0.668863 0.811415 0.036 Uiso calc U . R 1 . .
H H8AB 0.954559 0.603975 0.780347 0.036 Uiso calc U . R 1 . .
C C9 0.6981(7) 0.5459(2) 0.8587(3) 0.0288(8) Uani d . . . 1 . .
C C10 0.3913(7) 0.4427(3) 0.8853(3) 0.0350(8) Uani d . . . 1 . .
H H10A 0.244653 0.469843 0.903008 0.042 Uiso calc U . R 1 . .
H H10B 0.493199 0.431928 0.956569 0.042 Uiso calc U . R 1 . .
C C11 0.3301(6) 0.3590(2) 0.8281(3) 0.0319(8) Uani d . . . 1 . .
H H11A 0.206923 0.330772 0.865335 0.038 Uiso calc U . R 1 . .
H H11B 0.262564 0.37021 0.749881 0.038 Uiso calc U . R 1 . .
C C12 0.5882(6) 0.2438(2) 0.9136(3) 0.0278(7) Uani d . . . 1 . .
C C13 0.7666(7) 0.1867(2) 0.9070(3) 0.0290(8) Uani d . . . 1 . .
C C14 0.8943(6) 0.1863(2) 0.8161(3) 0.0319(8) Uani d . . . 1 . .
C C15 0.8394(7) 0.2473(2) 0.7336(3) 0.0342(9) Uani d . . . 1 . .
H H15 0.927903 0.250843 0.672507 0.041 Uiso calc U . R 1 . .
C C16 0.6578(7) 0.3020(2) 0.7412(3) 0.0324(8) Uani d . . . 1 . .
H H16 0.618543 0.342665 0.683671 0.039 Uiso calc U . R 1 . .
C C17 0.4567(7) 0.2444(3) 1.0126(3) 0.0372(9) Uani d . . . 1 . .
H H17A 0.409588 0.302648 1.027543 0.056 Uiso calc U . R 1 . .
H H17B 0.558276 0.222249 1.077726 0.056 Uiso calc U . R 1 . .
H H17C 0.31591 0.208666 0.99736 0.056 Uiso calc U . R 1 . .
C C20 0.5065(9) 0.4744(3) 0.2146(3) 0.0547(13) Uani d . . . 1 . .
H H20A 0.540928 0.420345 0.180059 0.082 Uiso calc U . R 1 . .
H H20B 0.53902 0.521333 0.165552 0.082 Uiso calc U . R 1 . .
H H20C 0.340112 0.475857 0.226029 0.082 Uiso calc U . R 1 . .
H H7 0.712(10) 0.574(3) 0.623(4) 0.082 Uiso d U . D 1 . .
H H9 0.439(9) 0.509(4) 0.753(3) 0.082 Uiso d U . D 1 . .
H H13 0.937(7) 0.102(4) 0.996(5) 0.082 Uiso d U . D 1 . .
H H14 1.138(10) 0.132(4) 0.759(4) 0.082 Uiso d U . D 1 . .
N N1 0.6083(6) 0.4149(2) 0.4036(3) 0.0342(7) Uani d . . . 1 . .
H H1A 0.738996 0.403308 0.452618 0.041 Uiso calc U . R 1 . .
H H1B 0.565907 0.366769 0.364351 0.041 Uiso calc U . R 1 . .
N N4 0.4724(5) 0.56676(18) 0.4564(2) 0.0279(7) Uani d . . . 1 . .
N N7 0.6678(6) 0.60783(19) 0.6687(3) 0.0301(7) Uani d . . D 1 . .
N N9 0.5107(6) 0.5004(2) 0.8189(3) 0.0320(7) Uani d . . D 1 . .
N N11 0.5321(5) 0.30008(18) 0.8282(2) 0.0282(6) Uani d . . . 1 . .
Cl Cl1 0.07287(18) 0.50036(8) 0.59687(9) 0.0450(3) Uani d . . . 1 . .
Cl Cl2 0.1968(2) 0.31733(7) 0.50153(10) 0.0479(3) Uani d . . . 1 . .
Pd Pd1 0.34324(4) 0.45234(2) 0.48740(2) 0.02661(8) Uani d . . . 1 . .
O O1W 0.0451(7) 0.8043(3) 0.7554(3) 0.0634(10) Uani d . . D 1 . .
O O2W 0.0148(8) 0.8728(3) 0.9674(3) 0.0693(11) Uani d . . D 1 . .
O O3 0.7018(6) 0.63466(18) 0.3431(3) 0.0458(7) Uani d . . . 1 . .
O O6 0.4167(7) 0.7164(2) 0.6804(3) 0.0581(9) Uani d . . . 1 . .
O O9 0.8020(5) 0.53686(18) 0.9538(2) 0.0418(7) Uani d . . . 1 . .
O O13 0.8113(5) 0.1304(2) 0.9914(2) 0.0443(7) Uani d . . D 1 . .
O O14 1.0619(6) 0.1290(2) 0.8167(3) 0.0462(8) Uani d . . D 1 . .
H H11C 0.151(8) 0.772(3) 0.738(5) 0.069 Uiso d U . D 1 . .
H H11D -0.038(9) 0.801(4) 0.691(3) 0.069 Uiso d U . D 1 . .
H H21A 0.020(10) 0.855(3) 0.901(3) 0.069 Uiso d U . D 1 . .
H H21B 0.088(9) 0.921(2) 0.963(4) 0.069 Uiso d U . D 1 . .


_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_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C2 N1 . 1.484(5) ?
C2 C3 . 1.520(5) ?
C2 C20 . 1.521(6) ?
C2 H2 . 1.0 ?
C3 O3 . 1.257(5) ?
C3 N4 . 1.320(5) ?
C5 N4 . 1.463(5) ?
C5 C6 . 1.506(5) ?
C5 H5A . 0.99 ?
C5 H5AB . 0.99 ?
C6 O6 . 1.224(5) ?
C6 N7 . 1.338(5) ?
C8 N7 . 1.433(5) ?
C8 C9 . 1.519(5) ?
C8 H8A . 0.99 ?
C8 H8AB . 0.99 ?
C9 O9 . 1.232(5) ?
C9 N9 . 1.327(5) ?
C10 N9 . 1.443(5) ?
C10 C11 . 1.509(6) ?
C10 H10A . 0.99 ?
C10 H10B . 0.99 ?
C11 N11 . 1.482(5) ?
C11 H11A . 0.99 ?
C11 H11B . 0.99 ?
C12 N11 . 1.367(5) ?
C12 C13 . 1.370(5) ?
C12 C17 . 1.495(5) ?
C13 O13 . 1.351(4) ?
C13 C14 . 1.398(5) ?
C14 O14 . 1.316(5) ?
C14 C15 . 1.392(5) ?
C15 C16 . 1.362(6) ?
C15 H15 . 0.95 ?
C16 N11 . 1.351(5) ?
C16 H16 . 0.95 ?
C17 H17A . 0.98 ?
C17 H17B . 0.98 ?
C17 H17C . 0.98 ?
C20 H20A . 0.98 ?
C20 H20B . 0.98 ?
C20 H20C . 0.98 ?
N1 Pd1 . 2.019(3) ?
N1 H1A . 0.91 ?
N1 H1B . 0.91 ?
N4 Pd1 . 2.002(3) ?
N7 H7 . 0.83(3) ?
N9 H9 . 0.86(3) ?
Cl1 Pd1 . 2.2920(10) ?
Cl2 Pd1 . 2.3004(11) ?
O1W H11C . 0.83(3) ?
O1W H11D . 0.86(3) ?
O2W H21A . 0.85(3) ?
O2W H21B . 0.87(3) ?
O13 H13 . 0.84(3) ?
O14 H14 . 0.87(3) ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N1 C2 C3 . . 108.5(3) ?
N1 C2 C20 . . 110.5(3) ?
C3 C2 C20 . . 110.0(3) ?
N1 C2 H2 . . 109.3 ?
C3 C2 H2 . . 109.3 ?
C20 C2 H2 . . 109.3 ?
O3 C3 N4 . . 124.8(3) ?
O3 C3 C2 . . 119.3(3) ?
N4 C3 C2 . . 115.8(3) ?
N4 C5 C6 . . 115.6(3) ?
N4 C5 H5A . . 108.4 ?
C6 C5 H5A . . 108.4 ?
N4 C5 H5AB . . 108.4 ?
C6 C5 H5AB . . 108.4 ?
H5A C5 H5AB . . 107.4 ?
O6 C6 N7 . . 122.9(4) ?
O6 C6 C5 . . 121.4(3) ?
N7 C6 C5 . . 115.7(3) ?
N7 C8 C9 . . 114.4(3) ?
N7 C8 H8A . . 108.7 ?
C9 C8 H8A . . 108.7 ?
N7 C8 H8AB . . 108.7 ?
C9 C8 H8AB . . 108.7 ?
H8A C8 H8AB . . 107.6 ?
O9 C9 N9 . . 123.0(3) ?
O9 C9 C8 . . 120.1(4) ?
N9 C9 C8 . . 116.9(3) ?
N9 C10 C11 . . 113.2(3) ?
N9 C10 H10A . . 108.9 ?
C11 C10 H10A . . 108.9 ?
N9 C10 H10B . . 108.9 ?
C11 C10 H10B . . 108.9 ?
H10A C10 H10B . . 107.8 ?
N11 C11 C10 . . 114.4(3) ?
N11 C11 H11A . . 108.7 ?
C10 C11 H11A . . 108.7 ?
N11 C11 H11B . . 108.7 ?
C10 C11 H11B . . 108.7 ?
H11A C11 H11B . . 107.6 ?
N11 C12 C13 . . 119.0(3) ?
N11 C12 C17 . . 120.5(3) ?
C13 C12 C17 . . 120.5(3) ?
O13 C13 C12 . . 117.1(3) ?
O13 C13 C14 . . 121.6(3) ?
C12 C13 C14 . . 121.3(3) ?
O14 C14 C15 . . 125.0(4) ?
O14 C14 C13 . . 117.0(3) ?
C15 C14 C13 . . 117.9(4) ?
C16 C15 C14 . . 119.4(4) ?
C16 C15 H15 . . 120.3 ?
C14 C15 H15 . . 120.3 ?
N11 C16 C15 . . 121.8(4) ?
N11 C16 H16 . . 119.1 ?
C15 C16 H16 . . 119.1 ?
C12 C17 H17A . . 109.5 ?
C12 C17 H17B . . 109.5 ?
H17A C17 H17B . . 109.5 ?
C12 C17 H17C . . 109.5 ?
H17A C17 H17C . . 109.5 ?
H17B C17 H17C . . 109.5 ?
C2 C20 H20A . . 109.5 ?
C2 C20 H20B . . 109.5 ?
H20A C20 H20B . . 109.5 ?
C2 C20 H20C . . 109.5 ?
H20A C20 H20C . . 109.5 ?
H20B C20 H20C . . 109.5 ?
C2 N1 Pd1 . . 109.3(2) ?
C2 N1 H1A . . 109.8 ?
Pd1 N1 H1A . . 109.8 ?
C2 N1 H1B . . 109.8 ?
Pd1 N1 H1B . . 109.8 ?
H1A N1 H1B . . 108.3 ?
C3 N4 C5 . . 119.2(3) ?
C3 N4 Pd1 . . 115.4(2) ?
C5 N4 Pd1 . . 125.1(2) ?
C6 N7 C8 . . 124.5(3) ?
C6 N7 H7 . . 114.(4) ?
C8 N7 H7 . . 121.(4) ?
C9 N9 C10 . . 123.9(3) ?
C9 N9 H9 . . 121.(4) ?
C10 N9 H9 . . 114.(4) ?
C16 N11 C12 . . 120.4(3) ?
C16 N11 C11 . . 118.7(3) ?
C12 N11 C11 . . 120.9(3) ?
N4 Pd1 N1 . . 81.33(12) ?
N4 Pd1 Cl1 . . 96.01(9) ?
N1 Pd1 Cl1 . . 173.87(10) ?
N4 Pd1 Cl2 . . 173.33(9) ?
N1 Pd1 Cl2 . . 94.12(9) ?
Cl1 Pd1 Cl2 . . 88.99(5) ?
H11C O1W H11D . . 94.(5) ?
H21A O2W H21B . . 99.(3) ?
C13 O13 H13 . . 118.(4) ?
C14 O14 H14 . . 113.(4) ?

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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
N1 C2 C3 O3 . . . . 162.2(4) ?
C20 C2 C3 O3 . . . . -76.8(5) ?
N1 C2 C3 N4 . . . . -21.5(5) ?
C20 C2 C3 N4 . . . . 99.5(4) ?
N4 C5 C6 O6 . . . . -166.9(4) ?
N4 C5 C6 N7 . . . . 14.5(5) ?
N7 C8 C9 O9 . . . . 171.9(3) ?
N7 C8 C9 N9 . . . . -8.2(5) ?
N9 C10 C11 N11 . . . . 76.7(4) ?
N11 C12 C13 O13 . . . . -177.9(3) ?
C17 C12 C13 O13 . . . . 2.0(5) ?
N11 C12 C13 C14 . . . . 1.3(5) ?
C17 C12 C13 C14 . . . . -178.8(3) ?
O13 C13 C14 O14 . . . . -0.6(6) ?
C12 C13 C14 O14 . . . . -179.8(3) ?
O13 C13 C14 C15 . . . . -179.0(4) ?
C12 C13 C14 C15 . . . . 1.9(5) ?
O14 C14 C15 C16 . . . . 178.5(4) ?
C13 C14 C15 C16 . . . . -3.3(5) ?
C14 C15 C16 N11 . . . . 1.6(6) ?
C3 C2 N1 Pd1 . . . . 32.6(4) ?
C20 C2 N1 Pd1 . . . . -88.1(3) ?
O3 C3 N4 C5 . . . . 1.0(6) ?
C2 C3 N4 C5 . . . . -175.1(3) ?
O3 C3 N4 Pd1 . . . . 175.5(3) ?
C2 C3 N4 Pd1 . . . . -0.6(4) ?
C6 C5 N4 C3 . . . . -113.3(4) ?
C6 C5 N4 Pd1 . . . . 72.9(4) ?
O6 C6 N7 C8 . . . . -0.5(6) ?
C5 C6 N7 C8 . . . . 178.1(3) ?
C9 C8 N7 C6 . . . . 101.0(4) ?
O9 C9 N9 C10 . . . . 7.4(6) ?
C8 C9 N9 C10 . . . . -172.4(3) ?
C11 C10 N9 C9 . . . . -135.8(4) ?
C15 C16 N11 C12 . . . . 1.6(6) ?
C15 C16 N11 C11 . . . . -177.2(3) ?
C13 C12 N11 C16 . . . . -3.0(5) ?
C17 C12 N11 C16 . . . . 177.0(3) ?
C13 C12 N11 C11 . . . . 175.8(3) ?
C17 C12 N11 C11 . . . . -4.1(5) ?
C10 C11 N11 C16 . . . . -91.7(4) ?
C10 C11 N11 C12 . . . . 89.4(4) ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
C5 H5AB Cl2 2_656 0.99 2.75 3.535(4) 136.0 ?
C8 H8AB Cl1 1_655 0.99 2.9 3.428(4) 113.9 ?
C11 H11A O2W 2_547 0.99 2.61 3.367(6) 133.3 ?
C11 H11B Cl1 . 0.99 2.88 3.724(4) 144.0 ?
C15 H15 Cl2 1_655 0.95 2.93 3.843(4) 162.3 ?
N7 H7 N4 . 0.83(3) 2.28(6) 2.740(5) 115.(5) ?
N7 H7 Cl1 1_655 0.83(3) 2.42(4) 3.085(3) 137.(5) ?
N9 H9 Cl1 . 0.86(3) 2.63(3) 3.424(3) 154.(5) ?
O13 H13 O9 2_747 0.84(3) 1.85(3) 2.669(4) 164.(6) ?
O14 H14 O3 2_746 0.87(3) 1.63(3) 2.501(4) 175.(7) ?
N1 H1A Cl1 1_655 0.91 2.86 3.566(4) 135.9 ?
N1 H1A Cl2 1_655 0.91 2.94 3.750(4) 149.1 ?
N1 H1B O6 2_646 0.91 2.43 3.284(5) 155.5 ?
O1W H11C O6 . 0.83(3) 1.96(3) 2.787(5) 168.(6) ?
O1W H11D Cl2 2_556 0.86(3) 2.40(3) 3.238(4) 166.(5) ?
O2W H21A O1W . 0.85(3) 1.96(3) 2.808(5) 174.(5) ?
O2W H21B O9 2_657 0.87(3) 2.14(3) 2.902(5) 146.(4) ?


loop_
_publcif_info_exptl_table_extra_item
sin_theta_over_lambda_max

loop_
_publcif_info_exptl_table_header_item
?



_publcif_funding_html            
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