# Supplementary Information (SI) for RSC Medicinal Chemistry.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# 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_161_01_dcmhex
_database_code_depnum_ccdc_archive 'CCDC 2415263'
loop_
_audit_author_name
_audit_author_address
'Laurens Bourda'
;Ghent University
Belgium
;
_audit_update_record             
;
2025-01-07 deposited with the CCDC.	2025-03-17 downloaded from the CCDC.
;
_audit_creation_date             2022-11-10
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C3 H5 Cl2 Pd, 2(C H2 Cl2), C37 H41 N2'
_chemical_formula_sum            'C42 H50 Cl6 N2 Pd'
_chemical_formula_weight         901.94
_chemical_melting_point          ?
_chemical_oxdiff_formula         C41H35N2PdCl2
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'
Pd Pd 0.1215 3.9337 '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                   12.76020(10)
_cell_length_b                   15.6164(2)
_cell_length_c                   21.3741(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.8290(10)
_cell_angle_gamma                90
_cell_volume                     4196.66(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13938
_cell_measurement_temperature    100.0(1)
_cell_measurement_theta_max      73.6620
_cell_measurement_theta_min      3.4740
_shelx_estimated_absorpt_T_max   0.711
_shelx_estimated_absorpt_T_min   0.322
_exptl_absorpt_coefficient_mu    7.320
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.578
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.112a (Rigaku Oxford Diffraction, 2021)
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            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1856
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 0 -13 0.0400
2 0 13 0.0400
-3 -9 1 0.0620
3 9 -1 0.0620
-8 -2 -2 0.0230
8 2 2 0.0230

_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
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
-1.7702 0.0477 -12.8505 -0.1914 -0.8019 -0.5660
1.7702 -0.0477 12.8505 0.1914 0.8019 0.5660
-2.9452 -9.4691 1.2429 -0.1408 -0.5845 0.7991
2.9452 9.4691 -1.2429 0.1408 0.5845 -0.7991
-7.7671 -1.5231 -2.0275 -0.8757 -0.4761 0.0804
7.7671 1.5231 2.0275 0.8757 0.4761 -0.0804

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0803
_diffrn_reflns_av_unetI/netI     0.0524
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            40172
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.933
_diffrn_reflns_theta_min         3.523
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.0(1)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4839
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  33.00   1.00    1.50    --  -41.28  38.00-120.00   99
  2  ω    -66.00  33.00   1.00    1.50    --  -41.28  38.00 120.00   99
  3  ω    -87.00  -6.00   1.00    1.50    --  -41.28 125.00-180.00   81
  4  ω     33.00 132.00   1.00    7.50    --  106.28 -45.00 -60.00   99
  5  ω     30.00 139.00   1.00    7.50    --  106.28 -77.00  60.00  109
  6  ω     97.00 177.00   1.00    7.50    --  106.28 125.00  30.00   80
  7  ω    103.00 178.00   1.00    7.50    --  106.28  77.00  60.00   75
  8  ω     78.00 178.00   1.00    7.50    --  106.28  30.00-180.00  100
  9  ω    103.00 178.00   1.00    7.50    --  106.28  77.00  90.00   75
 10  ω     13.00 114.00   1.00    1.50    --   41.28  57.00-150.00  101
 11  ω     13.00 114.00   1.00    1.50    --   41.28  57.00 -30.00  101
 12  ω     13.00 114.00   1.00    1.50    --   41.28  57.00 120.00  101
 13  ω     77.00 178.00   1.00    7.50    --  106.28  61.00  30.00  101
 14  ω     77.00 178.00   1.00    7.50    --  106.28  61.00-120.00  101
 15  ω     35.00 112.00   1.00    7.50    --  106.28-125.00 -90.00   77
 16  ω     35.00 112.00   1.00    7.50    --  106.28-125.00  30.00   77
 17  ω     54.00 178.00   1.00    7.50    --  106.28  15.00   0.00  124
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1173808000
_diffrn_orient_matrix_UB_12      -0.0218225000
_diffrn_orient_matrix_UB_13      -0.0013547000
_diffrn_orient_matrix_UB_21      0.0347220000
_diffrn_orient_matrix_UB_22      0.0585152000
_diffrn_orient_matrix_UB_23      0.0578356000
_diffrn_orient_matrix_UB_31      -0.0070601000
_diffrn_orient_matrix_UB_32      -0.0763239000
_diffrn_orient_matrix_UB_33      0.0447324000
_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         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6594
_reflns_number_total             8393
_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 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.112a (Rigaku OD, 2021)'
_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         0.939
_refine_diff_density_min         -0.919
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     506
_refine_ls_number_reflns         8393
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0425
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0609P)²+0.7708P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1049
_refine_ls_wR_factor_ref         0.1164
_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. Uiso/Uaniso restraints and constraints
Uanis(C38A) = Uanis(C38B)
Uanis(C39A) = Uanis(C39B)
Uanis(C40A) = Uanis(C40B)
3. Rigid body (RIGU) restrains
 C38A, C39A, C40A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C38B, C39B, C40B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Sof(C38B)=Sof(H38C)=Sof(H38D)=Sof(C39B)=Sof(H39B)=Sof(C40B)=Sof(H40C)=
 Sof(H40D)=1-FVAR(1)
 Sof(C38A)=Sof(H38A)=Sof(H38B)=Sof(C39A)=Sof(H39A)=Sof(C40A)=Sof(H40A)=
 Sof(H40B)=FVAR(1)
 Sof(Cl5B)=Sof(Cl6B)=Sof(C42B)=Sof(H42C)=Sof(H42D)=1-FVAR(2)
 Sof(Cl5A)=Sof(Cl6A)=Sof(C42A)=Sof(H42A)=Sof(H42B)=FVAR(2)
5.a Ternary CH refined with riding coordinates:
 C39A(H39A), C39B(H39B), C20(H20), C23(H23), C32(H32), C35(H35)
5.b Secondary CH2 refined with riding coordinates:
 C38A(H38A,H38B), C40A(H40A,H40B), C38B(H38C,H38D), C40B(H40C,H40D), C41(H41A,
 H41B), C42A(H42A,H42B), C42B(H42C,H42D)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C16(H16), C17(H17),
 C18(H18), C28(H28), C29(H29), C30(H30)
5.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C37(H37A,
 H37B,H37C)
;
_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
Pd1 Pd 0.31273(2) 0.29445(2) 0.77385(2) 0.03080(9) Uani 1 1 d . . . . .
Cl1 Cl 0.34537(6) 0.44479(6) 0.77472(4) 0.03334(18) Uani 1 1 d . . . . .
Cl2 Cl 0.38747(6) 0.28044(6) 0.88313(4) 0.03481(19) Uani 1 1 d . . . . .
C38A C 0.2554(6) 0.2845(7) 0.6754(5) 0.0385(14) Uani 0.753(7) 1 d . . P A 1
H38A H 0.206461 0.330136 0.656070 0.046 Uiso 0.753(7) 1 calc R U P A 1
H38B H 0.307297 0.266333 0.648424 0.046 Uiso 0.753(7) 1 calc R U P A 1
C39A C 0.2115(4) 0.2199(4) 0.7081(2) 0.0416(11) Uani 0.753(7) 1 d . . P A 1
H39A H 0.133275 0.217610 0.708460 0.050 Uiso 0.753(7) 1 calc R U P A 1
C40A C 0.2834(5) 0.1649(5) 0.7474(3) 0.0445(13) Uani 0.753(7) 1 d . . P A 1
H40A H 0.337895 0.135783 0.727203 0.053 Uiso 0.753(7) 1 calc R U P A 1
H40B H 0.252922 0.128246 0.777604 0.053 Uiso 0.753(7) 1 calc R U P A 1
C38B C 0.234(2) 0.271(2) 0.6758(19) 0.0385(14) Uani 0.247(7) 1 d . . P A 2
H38C H 0.155639 0.272236 0.667442 0.046 Uiso 0.247(7) 1 calc R U P A 2
H38D H 0.267462 0.297017 0.641718 0.046 Uiso 0.247(7) 1 calc R U P A 2
C39B C 0.2876(12) 0.1899(12) 0.7078(8) 0.0416(11) Uani 0.247(7) 1 d . . P A 2
H39B H 0.348937 0.162638 0.691902 0.050 Uiso 0.247(7) 1 calc R U P A 2
C40B C 0.258(2) 0.1627(18) 0.7623(11) 0.0445(13) Uani 0.247(7) 1 d . . P A 2
H40C H 0.303833 0.118844 0.786766 0.053 Uiso 0.247(7) 1 calc R U P A 2
H40D H 0.181138 0.152951 0.761060 0.053 Uiso 0.247(7) 1 calc R U P A 2
Cl3 Cl 1.01209(10) 0.20892(8) 0.82411(5) 0.0603(3) Uani 1 1 d . . . . .
Cl4 Cl 1.08145(11) 0.21911(12) 0.95975(6) 0.0811(5) Uani 1 1 d . . . . .
C41 C 1.1133(4) 0.2388(4) 0.8864(2) 0.0682(15) Uani 1 1 d . . . . .
H41A H 1.178975 0.206966 0.882388 0.082 Uiso 1 1 calc R U . . .
H41B H 1.128223 0.300603 0.882729 0.082 Uiso 1 1 calc R U . . .
N1 N 0.64204(18) 0.36723(17) 0.76883(11) 0.0214(5) Uani 1 1 d . . . . .
N2 N 0.67705(18) 0.41646(17) 0.86664(11) 0.0219(5) Uani 1 1 d . . . . .
C1 C 0.6009(2) 0.3840(2) 0.82150(13) 0.0218(6) Uani 1 1 d . . . . .
H1 H 0.529110 0.374429 0.826099 0.026 Uiso 1 1 calc R U . . .
C2 C 0.7479(2) 0.3898(2) 0.78113(13) 0.0211(6) Uani 1 1 d . . . . .
C3 C 0.8444(2) 0.3910(2) 0.75200(14) 0.0220(6) Uani 1 1 d . . . . .
C4 C 0.8725(2) 0.3691(2) 0.69526(14) 0.0264(6) Uani 1 1 d . . . . .
H4 H 0.821808 0.345932 0.661818 0.032 Uiso 1 1 calc R U . . .
C5 C 0.9802(2) 0.3822(2) 0.68775(15) 0.0280(7) Uani 1 1 d . . . . .
H5 H 1.000527 0.368019 0.648287 0.034 Uiso 1 1 calc R U . . .
C6 C 1.0560(2) 0.4147(2) 0.73553(15) 0.0273(7) Uani 1 1 d . . . . .
H6 H 1.126875 0.422649 0.728544 0.033 Uiso 1 1 calc R U . . .
C7 C 1.0284(2) 0.4364(2) 0.79532(15) 0.0258(6) Uani 1 1 d . . . . .
C8 C 1.0980(2) 0.4680(2) 0.84950(15) 0.0290(7) Uani 1 1 d . . . . .
H8 H 1.171047 0.477060 0.847700 0.035 Uiso 1 1 calc R U . . .
C9 C 1.0597(2) 0.4855(2) 0.90452(15) 0.0294(7) Uani 1 1 d . . . . .
H9 H 1.107607 0.506338 0.940181 0.035 Uiso 1 1 calc R U . . .
C10 C 0.9514(2) 0.4735(2) 0.91015(14) 0.0270(7) Uani 1 1 d . . . . .
H10 H 0.927121 0.485993 0.948778 0.032 Uiso 1 1 calc R U . . .
C11 C 0.8823(2) 0.4433(2) 0.85816(14) 0.0232(6) Uani 1 1 d . . . . .
C12 C 0.9228(2) 0.4242(2) 0.80169(13) 0.0226(6) Uani 1 1 d . . . . .
C13 C 0.7699(2) 0.4201(2) 0.84172(13) 0.0213(6) Uani 1 1 d . . . . .
C14 C 0.5919(2) 0.3143(2) 0.71621(14) 0.0216(6) Uani 1 1 d . . . . .
C15 C 0.5451(2) 0.3531(2) 0.65915(14) 0.0268(7) Uani 1 1 d . . . . .
C16 C 0.5030(2) 0.2977(2) 0.60969(15) 0.0290(7) Uani 1 1 d . . . . .
H16 H 0.472520 0.320888 0.569623 0.035 Uiso 1 1 calc R U . . .
C17 C 0.5050(3) 0.2100(2) 0.61798(16) 0.0324(7) Uani 1 1 d . . . . .
H17 H 0.473308 0.173788 0.584268 0.039 Uiso 1 1 calc R U . . .
C18 C 0.5525(3) 0.1746(2) 0.67488(15) 0.0301(7) Uani 1 1 d . . . . .
H18 H 0.553780 0.114082 0.679495 0.036 Uiso 1 1 calc R U . . .
C19 C 0.5986(2) 0.2251(2) 0.72551(14) 0.0240(6) Uani 1 1 d . . . . .
C20 C 0.5400(3) 0.4490(2) 0.64813(15) 0.0303(7) Uani 1 1 d . . . . .
H20 H 0.562845 0.478096 0.689921 0.036 Uiso 1 1 calc R U . . .
C21 C 0.4264(3) 0.4782(3) 0.62134(18) 0.0393(8) Uani 1 1 d . . . . .
H21A H 0.424221 0.540908 0.618974 0.059 Uiso 1 1 calc R U . . .
H21B H 0.377900 0.458290 0.649180 0.059 Uiso 1 1 calc R U . . .
H21C H 0.404608 0.454213 0.578757 0.059 Uiso 1 1 calc R U . . .
C22 C 0.6161(3) 0.4764(3) 0.60335(18) 0.0421(9) Uani 1 1 d . . . . .
H22A H 0.597318 0.446222 0.562770 0.063 Uiso 1 1 calc R U . . .
H22B H 0.689250 0.462089 0.622609 0.063 Uiso 1 1 calc R U . . .
H22C H 0.610136 0.538287 0.596084 0.063 Uiso 1 1 calc R U . . .
C23 C 0.6573(2) 0.1844(2) 0.78591(14) 0.0270(7) Uani 1 1 d . . . . .
H23 H 0.686717 0.231138 0.815763 0.032 Uiso 1 1 calc R U . . .
C24 C 0.5834(3) 0.1289(2) 0.81869(16) 0.0332(7) Uani 1 1 d . . . . .
H24A H 0.525629 0.164303 0.829430 0.050 Uiso 1 1 calc R U . . .
H24B H 0.623969 0.104152 0.857569 0.050 Uiso 1 1 calc R U . . .
H24C H 0.553534 0.082742 0.790020 0.050 Uiso 1 1 calc R U . . .
C25 C 0.7505(3) 0.1309(3) 0.77035(17) 0.0384(8) Uani 1 1 d . . . . .
H25A H 0.722970 0.082990 0.742764 0.058 Uiso 1 1 calc R U . . .
H25B H 0.792243 0.108683 0.809766 0.058 Uiso 1 1 calc R U . . .
H25C H 0.795930 0.166932 0.748579 0.058 Uiso 1 1 calc R U . . .
C26 C 0.6639(2) 0.4421(2) 0.93022(13) 0.0233(6) Uani 1 1 d . . . . .
C27 C 0.6584(2) 0.5295(2) 0.94239(14) 0.0267(7) Uani 1 1 d . . . . .
C28 C 0.6465(2) 0.5531(3) 1.00390(16) 0.0338(8) Uani 1 1 d . . . . .
H28 H 0.640127 0.611893 1.014005 0.041 Uiso 1 1 calc R U . . .
C29 C 0.6440(2) 0.4915(3) 1.05016(15) 0.0363(9) Uani 1 1 d . . . . .
H29 H 0.636737 0.508467 1.091880 0.044 Uiso 1 1 calc R U . . .
C30 C 0.6519(2) 0.4057(3) 1.03641(15) 0.0332(8) Uani 1 1 d . . . . .
H30 H 0.651462 0.364815 1.069244 0.040 Uiso 1 1 calc R U . . .
C31 C 0.6606(2) 0.3773(2) 0.97541(14) 0.0278(7) Uani 1 1 d . . . . .
C32 C 0.6631(2) 0.5969(2) 0.89174(16) 0.0308(7) Uani 1 1 d . . . . .
H32 H 0.698464 0.570275 0.858243 0.037 Uiso 1 1 calc R U . . .
C33 C 0.7294(3) 0.6740(3) 0.9176(2) 0.0493(10) Uani 1 1 d . . . . .
H33A H 0.738981 0.711856 0.882469 0.074 Uiso 1 1 calc R U . . .
H33B H 0.799066 0.654597 0.939647 0.074 Uiso 1 1 calc R U . . .
H33C H 0.692960 0.705166 0.947415 0.074 Uiso 1 1 calc R U . . .
C34 C 0.5521(3) 0.6246(3) 0.86008(19) 0.0456(10) Uani 1 1 d . . . . .
H34A H 0.514769 0.650378 0.891848 0.068 Uiso 1 1 calc R U . . .
H34B H 0.512304 0.574553 0.841251 0.068 Uiso 1 1 calc R U . . .
H34C H 0.557804 0.666615 0.826777 0.068 Uiso 1 1 calc R U . . .
C35 C 0.6692(2) 0.2833(2) 0.95988(15) 0.0312(7) Uani 1 1 d . . . . .
H35 H 0.631221 0.274862 0.915372 0.037 Uiso 1 1 calc R U . . .
C36 C 0.7859(3) 0.2576(3) 0.9613(2) 0.0487(10) Uani 1 1 d . . . . .
H36A H 0.825843 0.265208 1.004295 0.073 Uiso 1 1 calc R U . . .
H36B H 0.816844 0.293656 0.931643 0.073 Uiso 1 1 calc R U . . .
H36C H 0.789266 0.197388 0.948724 0.073 Uiso 1 1 calc R U . . .
C37 C 0.6166(3) 0.2241(3) 1.00233(18) 0.0469(10) Uani 1 1 d . . . . .
H37A H 0.614824 0.165558 0.985634 0.070 Uiso 1 1 calc R U . . .
H37B H 0.543862 0.243674 1.003021 0.070 Uiso 1 1 calc R U . . .
H37C H 0.657441 0.225067 1.045539 0.070 Uiso 1 1 calc R U . . .
Cl5A Cl 0.3420(5) 0.0140(2) 0.89388(18) 0.0649(11) Uani 0.555(10) 1 d . . P B 1
Cl6A Cl 0.3245(5) 0.0853(4) 1.0157(3) 0.1014(15) Uani 0.555(10) 1 d . . P B 1
C42A C 0.4011(7) 0.0785(5) 0.9555(4) 0.048(2) Uani 0.555(10) 1 d . . P B 1
H42A H 0.411273 0.136572 0.939075 0.058 Uiso 0.555(10) 1 calc R U P B 1
H42B H 0.472019 0.055066 0.973349 0.058 Uiso 0.555(10) 1 calc R U P B 1
Cl5B Cl 0.3985(5) 0.0112(2) 0.90873(16) 0.0524(12) Uani 0.445(10) 1 d . . P B 2
Cl6B Cl 0.3641(5) 0.0663(3) 1.03321(19) 0.0676(12) Uani 0.445(10) 1 d . . P B 2
C42B C 0.3282(7) 0.0815(6) 0.9507(4) 0.036(2) Uani 0.445(10) 1 d . . P B 2
H42C H 0.250878 0.071608 0.937810 0.043 Uiso 0.445(10) 1 calc R U P B 2
H42D H 0.343515 0.141331 0.939863 0.043 Uiso 0.445(10) 1 calc R U P B 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
Pd1 Cl1 2.3839(9) . ?
Pd1 Cl2 2.3775(8) . ?
Pd1 C38A 2.113(11) . ?
Pd1 C39A 2.093(4) . ?
Pd1 C40A 2.117(8) . ?
Pd1 C38B 2.19(4) . ?
Pd1 C39B 2.147(15) . ?
Pd1 C40B 2.17(3) . ?
C38A H38A 0.9900 . ?
C38A H38B 0.9900 . ?
C38A C39A 1.398(12) . ?
C39A H39A 1.0000 . ?
C39A C40A 1.423(9) . ?
C40A H40A 0.9900 . ?
C40A H40B 0.9900 . ?
C38B H38C 0.9900 . ?
C38B H38D 0.9900 . ?
C38B C39B 1.54(4) . ?
C39B H39B 1.0000 . ?
C39B C40B 1.35(3) . ?
C40B H40C 0.9900 . ?
C40B H40D 0.9900 . ?
Cl3 C41 1.752(4) . ?
Cl4 C41 1.713(5) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
N1 C1 1.347(4) . ?
N1 C2 1.377(4) . ?
N1 C14 1.454(4) . ?
N2 C1 1.346(4) . ?
N2 C13 1.381(4) . ?
N2 C26 1.453(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.471(4) . ?
C2 C13 1.363(4) . ?
C3 C4 1.366(4) . ?
C3 C12 1.427(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.426(4) . ?
C5 H5 0.9500 . ?
C5 C6 1.378(4) . ?
C6 H6 0.9500 . ?
C6 C7 1.423(4) . ?
C7 C8 1.422(4) . ?
C7 C12 1.390(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.376(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.420(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.378(4) . ?
C11 C12 1.424(4) . ?
C11 C13 1.462(4) . ?
C14 C15 1.401(4) . ?
C14 C19 1.408(5) . ?
C15 C16 1.401(4) . ?
C15 C20 1.516(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.380(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.379(5) . ?
C18 H18 0.9500 . ?
C18 C19 1.386(4) . ?
C19 C23 1.517(4) . ?
C20 H20 1.0000 . ?
C20 C21 1.534(5) . ?
C20 C22 1.536(5) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 1.0000 . ?
C23 C24 1.535(5) . ?
C23 C25 1.536(5) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.393(5) . ?
C26 C31 1.404(5) . ?
C27 C28 1.398(4) . ?
C27 C32 1.519(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.384(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.378(6) . ?
C30 H30 0.9500 . ?
C30 C31 1.399(4) . ?
C31 C35 1.514(5) . ?
C32 H32 1.0000 . ?
C32 C33 1.520(5) . ?
C32 C34 1.524(5) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35 1.0000 . ?
C35 C36 1.537(5) . ?
C35 C37 1.528(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
Cl5A C42A 1.726(9) . ?
Cl6A C42A 1.745(9) . ?
C42A H42A 0.9900 . ?
C42A H42B 0.9900 . ?
Cl5B C42B 1.757(9) . ?
Cl6B C42B 1.762(9) . ?
C42B H42C 0.9900 . ?
C42B H42D 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
Cl2 Pd1 Cl1 92.45(3) . . ?
C38A Pd1 Cl1 96.3(3) . . ?
C38A Pd1 Cl2 169.9(3) . . ?
C38A Pd1 C40A 69.4(3) . . ?
C39A Pd1 Cl1 129.78(17) . . ?
C39A Pd1 Cl2 134.99(17) . . ?
C39A Pd1 C38A 38.8(3) . . ?
C39A Pd1 C40A 39.5(3) . . ?
C40A Pd1 Cl1 165.0(2) . . ?
C40A Pd1 Cl2 101.4(2) . . ?
C38B Pd1 Cl1 102.9(9) . . ?
C38B Pd1 Cl2 164.7(9) . . ?
C39B Pd1 Cl1 139.5(5) . . ?
C39B Pd1 Cl2 124.4(5) . . ?
C39B Pd1 C38B 41.6(11) . . ?
C39B Pd1 C40B 36.4(7) . . ?
C40B Pd1 Cl1 170.3(7) . . ?
C40B Pd1 Cl2 95.3(7) . . ?
C40B Pd1 C38B 69.4(10) . . ?
Pd1 C38A H38A 116.7 . . ?
Pd1 C38A H38B 116.7 . . ?
H38A C38A H38B 113.7 . . ?
C39A C38A Pd1 69.8(5) . . ?
C39A C38A H38A 116.7 . . ?
C39A C38A H38B 116.7 . . ?
Pd1 C39A H39A 121.1 . . ?
C38A C39A Pd1 71.3(4) . . ?
C38A C39A H39A 121.1 . . ?
C38A C39A C40A 117.3(6) . . ?
C40A C39A Pd1 71.2(4) . . ?
C40A C39A H39A 121.1 . . ?
Pd1 C40A H40A 116.7 . . ?
Pd1 C40A H40B 116.7 . . ?
C39A C40A Pd1 69.4(4) . . ?
C39A C40A H40A 116.7 . . ?
C39A C40A H40B 116.7 . . ?
H40A C40A H40B 113.7 . . ?
Pd1 C38B H38C 116.9 . . ?
Pd1 C38B H38D 116.9 . . ?
H38C C38B H38D 114.0 . . ?
C39B C38B Pd1 67.6(15) . . ?
C39B C38B H38C 116.9 . . ?
C39B C38B H38D 116.9 . . ?
Pd1 C39B H39B 120.6 . . ?
C38B C39B Pd1 70.8(15) . . ?
C38B C39B H39B 120.6 . . ?
C40B C39B Pd1 72.8(14) . . ?
C40B C39B C38B 118(2) . . ?
C40B C39B H39B 120.6 . . ?
Pd1 C40B H40C 116.5 . . ?
Pd1 C40B H40D 116.5 . . ?
C39B C40B Pd1 70.7(14) . . ?
C39B C40B H40C 116.5 . . ?
C39B C40B H40D 116.5 . . ?
H40C C40B H40D 113.5 . . ?
Cl3 C41 H41A 109.0 . . ?
Cl3 C41 H41B 109.0 . . ?
Cl4 C41 Cl3 112.8(3) . . ?
Cl4 C41 H41A 109.0 . . ?
Cl4 C41 H41B 109.0 . . ?
H41A C41 H41B 107.8 . . ?
C1 N1 C2 107.5(2) . . ?
C1 N1 C14 125.1(2) . . ?
C2 N1 C14 125.5(2) . . ?
C1 N2 C13 107.5(2) . . ?
C1 N2 C26 126.1(2) . . ?
C13 N2 C26 126.4(2) . . ?
N1 C1 H1 125.2 . . ?
N2 C1 N1 109.6(2) . . ?
N2 C1 H1 125.2 . . ?
N1 C2 C3 141.9(3) . . ?
C13 C2 N1 107.9(2) . . ?
C13 C2 C3 110.2(2) . . ?
C4 C3 C2 137.6(3) . . ?
C4 C3 C12 119.6(3) . . ?
C12 C3 C2 102.8(2) . . ?
C3 C4 H4 121.0 . . ?
C3 C4 C5 117.9(3) . . ?
C5 C4 H4 121.0 . . ?
C4 C5 H5 118.7 . . ?
C6 C5 C4 122.5(3) . . ?
C6 C5 H5 118.7 . . ?
C5 C6 H6 119.9 . . ?
C5 C6 C7 120.3(3) . . ?
C7 C6 H6 119.9 . . ?
C8 C7 C6 126.7(3) . . ?
C12 C7 C6 116.6(3) . . ?
C12 C7 C8 116.7(3) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.1(3) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 118.7 . . ?
C8 C9 C10 122.7(3) . . ?
C10 C9 H9 118.7 . . ?
C9 C10 H10 120.8 . . ?
C11 C10 C9 118.3(3) . . ?
C11 C10 H10 120.8 . . ?
C10 C11 C12 118.7(3) . . ?
C10 C11 C13 138.1(3) . . ?
C12 C11 C13 103.1(2) . . ?
C7 C12 C3 123.1(3) . . ?
C7 C12 C11 123.5(3) . . ?
C11 C12 C3 113.4(3) . . ?
N2 C13 C11 142.0(3) . . ?
C2 C13 N2 107.5(2) . . ?
C2 C13 C11 110.5(2) . . ?
C15 C14 N1 119.6(3) . . ?
C15 C14 C19 123.9(3) . . ?
C19 C14 N1 116.5(3) . . ?
C14 C15 C20 124.3(3) . . ?
C16 C15 C14 116.2(3) . . ?
C16 C15 C20 119.5(3) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 C15 121.3(3) . . ?
C17 C16 H16 119.3 . . ?
C16 C17 H17 119.8 . . ?
C18 C17 C16 120.4(3) . . ?
C18 C17 H17 119.8 . . ?
C17 C18 H18 119.2 . . ?
C17 C18 C19 121.7(3) . . ?
C19 C18 H18 119.2 . . ?
C14 C19 C23 123.0(3) . . ?
C18 C19 C14 116.4(3) . . ?
C18 C19 C23 120.6(3) . . ?
C15 C20 H20 108.1 . . ?
C15 C20 C21 111.4(3) . . ?
C15 C20 C22 110.9(3) . . ?
C21 C20 H20 108.1 . . ?
C21 C20 C22 110.0(3) . . ?
C22 C20 H20 108.1 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23 108.3 . . ?
C19 C23 C24 111.9(3) . . ?
C19 C23 C25 109.4(3) . . ?
C24 C23 H23 108.3 . . ?
C24 C23 C25 110.5(3) . . ?
C25 C23 H23 108.3 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 N2 117.5(3) . . ?
C27 C26 C31 124.6(3) . . ?
C31 C26 N2 117.8(3) . . ?
C26 C27 C28 116.8(3) . . ?
C26 C27 C32 122.5(3) . . ?
C28 C27 C32 120.7(3) . . ?
C27 C28 H28 119.8 . . ?
C29 C28 C27 120.5(3) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.8(3) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 H30 119.1 . . ?
C29 C30 C31 121.8(3) . . ?
C31 C30 H30 119.1 . . ?
C26 C31 C35 122.4(3) . . ?
C30 C31 C26 115.4(3) . . ?
C30 C31 C35 122.2(3) . . ?
C27 C32 H32 107.4 . . ?
C27 C32 C33 112.2(3) . . ?
C27 C32 C34 111.5(3) . . ?
C33 C32 H32 107.4 . . ?
C33 C32 C34 110.8(3) . . ?
C34 C32 H32 107.4 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 H35 107.1 . . ?
C31 C35 C36 110.9(3) . . ?
C31 C35 C37 113.6(3) . . ?
C36 C35 H35 107.1 . . ?
C37 C35 H35 107.1 . . ?
C37 C35 C36 110.6(3) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Cl5A C42A Cl6A 111.8(6) . . ?
Cl5A C42A H42A 109.3 . . ?
Cl5A C42A H42B 109.3 . . ?
Cl6A C42A H42A 109.3 . . ?
Cl6A C42A H42B 109.3 . . ?
H42A C42A H42B 107.9 . . ?
Cl5B C42B Cl6B 111.0(6) . . ?
Cl5B C42B H42C 109.4 . . ?
Cl5B C42B H42D 109.4 . . ?
Cl6B C42B H42C 109.4 . . ?
Cl6B C42B H42D 109.4 . . ?
H42C C42B H42D 108.0 . . ?

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
Pd1 C38A C39A C40A -56.1(5) . . . . ?
Pd1 C38B C39B C40B 57.1(19) . . . . ?
C38A C39A C40A Pd1 56.2(6) . . . . ?
C38B C39B C40B Pd1 -56.1(18) . . . . ?
N1 C2 C3 C4 0.9(7) . . . . ?
N1 C2 C3 C12 -178.2(4) . . . . ?
N1 C2 C13 N2 -0.2(4) . . . . ?
N1 C2 C13 C11 178.6(3) . . . . ?
N1 C14 C15 C16 177.0(3) . . . . ?
N1 C14 C15 C20 -1.7(4) . . . . ?
N1 C14 C19 C18 -178.8(3) . . . . ?
N1 C14 C19 C23 -1.8(4) . . . . ?
N2 C26 C27 C28 -179.5(2) . . . . ?
N2 C26 C27 C32 1.4(4) . . . . ?
N2 C26 C31 C30 177.6(2) . . . . ?
N2 C26 C31 C35 -0.5(4) . . . . ?
C1 N1 C2 C3 178.7(4) . . . . ?
C1 N1 C2 C13 0.1(3) . . . . ?
C1 N1 C14 C15 105.6(3) . . . . ?
C1 N1 C14 C19 -77.5(4) . . . . ?
C1 N2 C13 C2 0.3(3) . . . . ?
C1 N2 C13 C11 -178.0(4) . . . . ?
C1 N2 C26 C27 -104.3(3) . . . . ?
C1 N2 C26 C31 77.4(4) . . . . ?
C2 N1 C1 N2 0.0(3) . . . . ?
C2 N1 C14 C15 -92.2(4) . . . . ?
C2 N1 C14 C19 84.8(4) . . . . ?
C2 C3 C4 C5 179.8(3) . . . . ?
C2 C3 C12 C7 179.8(3) . . . . ?
C2 C3 C12 C11 -0.2(4) . . . . ?
C3 C2 C13 N2 -179.3(2) . . . . ?
C3 C2 C13 C11 -0.4(4) . . . . ?
C3 C4 C5 C6 0.9(5) . . . . ?
C4 C3 C12 C7 0.6(5) . . . . ?
C4 C3 C12 C11 -179.4(3) . . . . ?
C4 C5 C6 C7 0.2(5) . . . . ?
C5 C6 C7 C8 178.0(3) . . . . ?
C5 C6 C7 C12 -0.9(5) . . . . ?
C6 C7 C8 C9 -179.4(3) . . . . ?
C6 C7 C12 C3 0.5(5) . . . . ?
C6 C7 C12 C11 -179.5(3) . . . . ?
C7 C8 C9 C10 -0.2(5) . . . . ?
C8 C7 C12 C3 -178.5(3) . . . . ?
C8 C7 C12 C11 1.5(5) . . . . ?
C8 C9 C10 C11 -0.1(5) . . . . ?
C9 C10 C11 C12 1.0(5) . . . . ?
C9 C10 C11 C13 178.5(4) . . . . ?
C10 C11 C12 C3 178.2(3) . . . . ?
C10 C11 C12 C7 -1.8(5) . . . . ?
C10 C11 C13 N2 0.8(8) . . . . ?
C10 C11 C13 C2 -177.4(4) . . . . ?
C12 C3 C4 C5 -1.2(5) . . . . ?
C12 C7 C8 C9 -0.5(5) . . . . ?
C12 C11 C13 N2 178.5(4) . . . . ?
C12 C11 C13 C2 0.3(4) . . . . ?
C13 N2 C1 N1 -0.2(3) . . . . ?
C13 N2 C26 C27 76.4(4) . . . . ?
C13 N2 C26 C31 -101.9(3) . . . . ?
C13 C2 C3 C4 179.4(4) . . . . ?
C13 C2 C3 C12 0.4(3) . . . . ?
C13 C11 C12 C3 -0.1(4) . . . . ?
C13 C11 C12 C7 179.9(3) . . . . ?
C14 N1 C1 N2 165.0(3) . . . . ?
C14 N1 C2 C3 13.8(6) . . . . ?
C14 N1 C2 C13 -164.7(3) . . . . ?
C14 C15 C16 C17 2.0(5) . . . . ?
C14 C15 C20 C21 -128.9(3) . . . . ?
C14 C15 C20 C22 108.2(3) . . . . ?
C14 C19 C23 C24 120.3(3) . . . . ?
C14 C19 C23 C25 -116.9(3) . . . . ?
C15 C14 C19 C18 -2.0(4) . . . . ?
C15 C14 C19 C23 175.0(3) . . . . ?
C15 C16 C17 C18 -2.6(5) . . . . ?
C16 C15 C20 C21 52.5(4) . . . . ?
C16 C15 C20 C22 -70.4(4) . . . . ?
C16 C17 C18 C19 0.7(5) . . . . ?
C17 C18 C19 C14 1.5(5) . . . . ?
C17 C18 C19 C23 -175.6(3) . . . . ?
C18 C19 C23 C24 -62.8(4) . . . . ?
C18 C19 C23 C25 60.1(4) . . . . ?
C19 C14 C15 C16 0.3(4) . . . . ?
C19 C14 C15 C20 -178.4(3) . . . . ?
C20 C15 C16 C17 -179.2(3) . . . . ?
C26 N2 C1 N1 -179.6(3) . . . . ?
C26 N2 C13 C2 179.7(3) . . . . ?
C26 N2 C13 C11 1.4(6) . . . . ?
C26 C27 C28 C29 2.0(4) . . . . ?
C26 C27 C32 C33 -140.0(3) . . . . ?
C26 C27 C32 C34 95.2(4) . . . . ?
C26 C31 C35 C36 80.4(4) . . . . ?
C26 C31 C35 C37 -154.3(3) . . . . ?
C27 C26 C31 C30 -0.5(4) . . . . ?
C27 C26 C31 C35 -178.7(3) . . . . ?
C27 C28 C29 C30 -0.7(5) . . . . ?
C28 C27 C32 C33 41.0(4) . . . . ?
C28 C27 C32 C34 -83.8(4) . . . . ?
C28 C29 C30 C31 -1.3(5) . . . . ?
C29 C30 C31 C26 1.9(4) . . . . ?
C29 C30 C31 C35 -180.0(3) . . . . ?
C30 C31 C35 C36 -97.7(4) . . . . ?
C30 C31 C35 C37 27.6(4) . . . . ?
C31 C26 C27 C28 -1.4(4) . . . . ?
C31 C26 C27 C32 179.6(3) . . . . ?
C32 C27 C28 C29 -179.0(3) . . . . ?

_olex2_date_sample_data_collection 2022-10-21
_olex2_exptl_crystal_mounting_method 'Mounted on a LythoLoop'
_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 3.447
_oxdiff_exptl_absorpt_empirical_full_min 0.345
