# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_tzd1074_2
_database_code_depnum_ccdc_archive 'CCDC 2297781'
loop_
_audit_author_name
_audit_author_address
'Matic Lozinsek'
;Jozef Stefan Institute
Slovenia
;
_audit_update_record             
;
2023-09-27 deposited with the CCDC.	2024-03-25 downloaded from the CCDC.
;
_audit_creation_date             2023-09-19
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/2
loop_
_audit_author_email
matic.lozinsek@ijs.si
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H22 B N3, 0.825(C H2 Cl2)'
_chemical_formula_sum            'C22.83 H23.65 B Cl1.65 N3'
_chemical_formula_weight         409.30
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C22.8 H23.6 B Cl1.6 N3'
_chemical_oxdiff_usercomment     '150 K, LT mount -70 C'
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'
B B 0.0090 0.0039 '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'

_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                   9.8803(2)
_cell_length_b                   23.0698(3)
_cell_length_c                   10.6992(3)
_cell_angle_alpha                90
_cell_angle_beta                 115.988(3)
_cell_angle_gamma                90
_cell_volume                     2192.16(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15744
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      76.0000
_cell_measurement_theta_min      3.7730
_shelx_estimated_absorpt_T_max   0.642
_shelx_estimated_absorpt_T_min   0.517
_exptl_absorpt_coefficient_mu    2.358
_exptl_absorpt_correction_T_max  0.716
_exptl_absorpt_correction_T_min  0.583
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.240
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             859
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-1 -1 1 0.1193
1 -1 -1 0.1413
-1 -2 -2 0.1433
1 1 -1 0.0944
1 2 2 0.1938
-1 -1 2 0.1376
0 1 2 0.1777
0 1 0 0.0894
1 0 -2 0.1385
-1 2 -1 0.1547
0 1 -2 0.1369
-1 0 -1 0.1345
1 -2 1 0.1362
-1 0 1 0.1063
0 -1 1 0.1294
0 -2 1 0.0996
2 -1 -1 0.1473
1 0 -1 0.1153
-2 1 2 0.1077
-2 -1 -2 0.1256
0 -1 0 0.1162

_exptl_crystal_size_max          0.322
_exptl_crystal_size_mid          0.222
_exptl_crystal_size_min          0.206
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-0.9992 -1.0000 1.0003 0.0095 -0.1057 0.1568
0.9978 -1.0020 -1.0002 0.1149 0.0606 -0.1376
-1.0104 -1.9900 -1.9981 0.0490 -0.3670 -0.2507
0.9992 1.0000 -1.0003 -0.0095 0.1057 -0.1568
1.0104 1.9900 1.9981 -0.0490 0.3670 0.2507
-0.9957 -1.0037 1.9998 0.0171 -0.0261 0.2959
0.0077 0.9936 1.9989 -0.0470 0.1817 0.2685
0.0007 1.0010 -0.0000 -0.0622 0.0225 -0.0096
0.9950 0.0027 -1.9997 0.0451 0.0036 -0.2863
-1.0040 2.0104 -0.9988 -0.1922 -0.1972 -0.1501
-0.0063 1.0084 -1.9990 -0.0773 -0.1366 -0.2877
-1.0055 0.0084 -0.9987 -0.0678 -0.2423 -0.1309
1.0040 -2.0104 0.9988 0.1922 0.1972 0.1501
-0.9985 0.0010 1.0003 -0.0527 -0.0832 0.1472
0.0028 -1.0047 0.9995 0.0698 0.0570 0.1487
0.0021 -2.0057 0.9995 0.1319 0.0345 0.1583
1.9997 -1.0067 -1.0010 0.1752 0.2234 -0.1457
0.9985 -0.0010 -1.0003 0.0527 0.0832 -0.1472
-1.9962 1.0030 2.0005 -0.1676 -0.1438 0.2848
-2.0117 -0.9843 -1.9974 -0.0735 -0.5071 -0.2522
-0.0007 -1.0010 0.0000 0.0622 -0.0225 0.0096

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0262
_diffrn_reflns_av_unetI/netI     0.0140
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            27485
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.654
_diffrn_reflns_theta_min         3.832
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6426
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -104.00 -73.00   1.00    5.00    --  -40.98 -43.00  59.79   31
  2  ω    -97.00 -14.00   1.00    5.00    --  -40.98 -57.00 150.00   83
  3  ω    -71.00  30.00   1.00    5.00    --  -40.98  77.00-180.00  101
  4  ω    -72.00  27.00   1.00    5.00    --  -40.98  77.00 -60.00   99
  5  ω   -112.00 -15.00   1.00    5.00    --  -40.98 -57.00 -30.00   97
  6  ω    -64.00 -17.00   1.00    5.00    --  -40.98 -43.00  59.79   47
  7  ω    -38.00  21.00   1.00    5.00    --  -40.98  57.00 120.00   59
  8  ω    -78.00 -40.00   1.00    5.00    --  -40.98 -57.00  60.00   38
  9  ω   -110.00 -17.00   1.00    5.00    --  -40.98 -41.00-142.77   93
 10  ω   -113.00 -87.00   1.00    5.00    --  -40.98 -57.00  60.00   26
 11  ω      9.00  39.00   1.00    5.00    --   40.98  76.00  -4.79   30
 12  ω     -8.00  74.00   1.00    5.00    --   40.98 -77.00   0.00   82
 13  ω     10.00  38.00   1.00    5.00    --   40.98  76.00  87.82   28
 14  ω      9.00  42.00   1.00    5.00    --   40.98  80.00 -84.92   33
 15  ω      9.00  34.00   1.00    5.00    --   40.98  76.00-136.14   25
 16  ω      8.00  41.00   1.00    5.00    --   40.98  78.00 156.89   33
 17  ω    141.00 170.00   1.00   20.00    --  112.00  58.00  40.47   29
 18  ω     84.00 138.00   1.00   20.00    --  112.00  58.00  40.47   54
 19  ω    136.00 165.00   1.00   20.00    --  112.00  55.00 146.02   29
 20  ω    147.00 173.00   1.00   20.00    --  112.00  60.00-100.79   26
 21  ω     61.00 137.00   1.00   20.00    --  112.00 -45.00 -30.00   76
 22  ω     83.00 109.00   1.00   20.00    --  112.00  63.00-132.92   26
 23  ω     83.00 127.00   1.00   20.00    --  112.00  60.00-100.79   44
 24  ω    145.00 172.00   1.00   20.00    --  112.00  63.00-132.92   27
 25  ω     34.00 102.00   1.00   20.00    --  112.00 -80.00 -95.22   68
 26  ω     85.00 110.00   1.00   20.00    --  112.00  57.00 174.13   25
 27  ω     83.00 110.00   1.00   20.00    --  112.00  59.00  76.55   27
 28  ω     81.00 114.00   1.00   20.00    --  112.00  69.00 -36.11   33
 29  ω    120.00 178.00   1.00   20.00    --  112.00  69.00 -36.11   58
 30  ω     38.00  64.00   1.00   20.00    --  112.00 -80.00 -47.50   26
 31  ω     84.00 110.00   1.00   20.00    --  112.00  55.00 146.02   26
 32  ω     81.00 107.00   1.00   20.00    --  112.00  71.00  91.90   26
 33  ω     83.00 109.00   1.00   20.00    --  112.00  61.00  52.31   26
 34  ω     83.00 175.00   1.00   20.00    --  112.00  67.00 -78.75   92
 35  ω     82.00 178.00   1.00   20.00    --  112.00  67.00   9.02   96
 36  ω    153.00 178.00   1.00   20.00    --  112.00  61.00 150.00   25
 37  ω     81.00 178.00   1.00   20.00    --  112.00  71.00 100.12   97
 38  ω     85.00 125.00   1.00   20.00    --  112.00  62.00 -12.15   40
 39  ω     81.00 107.00   1.00   20.00    --  112.00  71.00-167.78   26
 40  ω     64.00  90.00   1.00   20.00    --  112.00 -61.00 120.00   26
 41  ω     99.00 135.00   1.00   20.00    --  112.00 -61.00 120.00   36
 42  ω     39.00  72.00   1.00   20.00    --  112.00 -77.00   0.00   33
 43  ω     88.00 144.00   1.00   20.00    --  112.00 -77.00   0.00   56
 44  ω     83.00 109.00   1.00   20.00    --  112.00  61.00 -60.00   26
 45  ω    133.00 158.00   1.00   20.00    --  112.00  61.00 -60.00   25
 46  ω    127.00 153.00   1.00   20.00    --  103.58 117.00-156.00   26
 47  ω    151.00 177.00   1.00   20.00    --  103.58 111.00   0.00   26
 48  ω     64.00 109.00   1.00   20.00    --  103.58-111.00-180.00   45
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, 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      0.0598638000
_diffrn_orient_matrix_UB_12      -0.0621682000
_diffrn_orient_matrix_UB_13      0.0071369000
_diffrn_orient_matrix_UB_21      0.1625765000
_diffrn_orient_matrix_UB_22      0.0223956000
_diffrn_orient_matrix_UB_23      0.0791330000
_diffrn_orient_matrix_UB_31      -0.0080788000
_diffrn_orient_matrix_UB_32      -0.0095934000
_diffrn_orient_matrix_UB_33      0.1391130000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4162
_reflns_number_total             4522
_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 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         0.386
_refine_diff_density_min         -0.199
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     312
_refine_ls_number_reflns         4522
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0461
_refine_ls_R_factor_gt           0.0429
_refine_ls_restrained_S_all      1.058
_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)+(0.0591P)²+0.9991P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1161
_refine_ls_wR_factor_ref         0.1192
_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. Restrained distances
 C23A-Cl1A \\sim C23A-Cl2A \\sim C23B-Cl1B \\sim C23B-Cl2B
 with sigma of 0.02
3. Others
 Sof(Cl1A)=Sof(Cl2A)=Sof(C23A)=Sof(H23B)=Sof(H23A)=FVAR(1)
 Sof(Cl1B)=Sof(Cl2B)=Sof(C23B)=Sof(H23D)=Sof(H23C)=FVAR(2)
4.a Secondary CH2 refined with riding coordinates:
 C23A(H23B,H23A), C23B(H23D,H23C)
4.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C15(H15), C17(H17), C18(H18), C20(H20), C21(H21)
4.c Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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
N1 N 0.48068(14) 0.16824(5) 0.62233(13) 0.0300(3) Uani 1 1 d . . . . .
N2 N 0.35697(14) 0.19450(5) 0.60961(13) 0.0314(3) Uani 1 1 d . . . . .
N3 N 0.38345(14) 0.25028(5) 0.59497(13) 0.0305(3) Uani 1 1 d . . . . .
C1 C 0.58496(18) 0.31704(6) 0.58990(17) 0.0334(3) Uani 1 1 d . . . . .
H1A H 0.503(2) 0.3419(9) 0.532(2) 0.036(5) Uiso 1 1 d . . . . .
H1B H 0.655(2) 0.3111(8) 0.5444(19) 0.032(4) Uiso 1 1 d . . . . .
C2 C 0.52220(17) 0.26001(6) 0.59994(15) 0.0301(3) Uani 1 1 d . . . . .
C3 C 0.58546(16) 0.20529(6) 0.61664(15) 0.0301(3) Uani 1 1 d . . . . .
C4 C 0.72559(17) 0.18684(6) 0.61081(17) 0.0324(3) Uani 1 1 d . . . . .
C5 C 0.86384(19) 0.20993(8) 0.70113(19) 0.0412(4) Uani 1 1 d . . . . .
H5 H 0.869742 0.237065 0.770126 0.049 Uiso 1 1 calc R U . . .
C6 C 0.9935(2) 0.19334(9) 0.6905(2) 0.0518(5) Uani 1 1 d . . . . .
H6 H 1.087781 0.209475 0.752031 0.062 Uiso 1 1 calc R U . . .
C7 C 0.9865(2) 0.15373(9) 0.5917(2) 0.0529(5) Uani 1 1 d . . . . .
H7 H 1.075849 0.141966 0.586150 0.063 Uiso 1 1 calc R U . . .
C8 C 0.8489(3) 0.13120(8) 0.5008(2) 0.0526(5) Uani 1 1 d . . . . .
H8 H 0.843723 0.104352 0.431491 0.063 Uiso 1 1 calc R U . . .
C9 C 0.7182(2) 0.14742(8) 0.5096(2) 0.0449(4) Uani 1 1 d . . . . .
H9 H 0.623981 0.131654 0.446831 0.054 Uiso 1 1 calc R U . . .
C10 C 0.49011(17) 0.10643(6) 0.64620(16) 0.0305(3) Uani 1 1 d . . . . .
C11 C 0.61574(18) 0.08403(7) 0.75555(18) 0.0366(4) Uani 1 1 d . . . . .
H11 H 0.696701 0.108466 0.812619 0.044 Uiso 1 1 calc R U . . .
C12 C 0.62055(19) 0.02465(7) 0.77991(19) 0.0415(4) Uani 1 1 d . . . . .
H12 H 0.705753 0.008167 0.854623 0.050 Uiso 1 1 calc R U . . .
C13 C 0.5025(2) -0.01046(7) 0.6963(2) 0.0416(4) Uani 1 1 d . . . . .
H13 H 0.506932 -0.050991 0.713411 0.050 Uiso 1 1 calc R U . . .
C14 C 0.3775(2) 0.01316(7) 0.5877(2) 0.0422(4) Uani 1 1 d . . . . .
H14 H 0.296122 -0.011216 0.531028 0.051 Uiso 1 1 calc R U . . .
C15 C 0.37018(18) 0.07226(7) 0.56091(17) 0.0370(4) Uani 1 1 d . . . . .
H15 H 0.285137 0.088756 0.486060 0.044 Uiso 1 1 calc R U . . .
C16 C 0.25850(17) 0.28938(7) 0.56323(17) 0.0325(3) Uani 1 1 d . . . . .
C17 C 0.11672(18) 0.27056(7) 0.47035(16) 0.0340(3) Uani 1 1 d . . . . .
H17 H 0.103470 0.233663 0.427134 0.041 Uiso 1 1 calc R U . . .
C18 C -0.00524(18) 0.30664(7) 0.44183(17) 0.0369(4) Uani 1 1 d . . . . .
H18 H -0.103299 0.293659 0.380345 0.044 Uiso 1 1 calc R U . . .
C19 C 0.01245(19) 0.36156(8) 0.50121(18) 0.0394(4) Uani 1 1 d . . . . .
C20 C 0.1565(2) 0.37877(8) 0.5937(2) 0.0440(4) Uani 1 1 d . . . . .
H20 H 0.170461 0.415997 0.635513 0.053 Uiso 1 1 calc R U . . .
C21 C 0.28078(19) 0.34309(7) 0.62687(19) 0.0398(4) Uani 1 1 d . . . . .
H21 H 0.378425 0.355218 0.691481 0.048 Uiso 1 1 calc R U . . .
C22 C -0.1208(2) 0.40112(9) 0.4650(2) 0.0540(5) Uani 1 1 d . . . . .
H22A H -0.166561 0.393766 0.528313 0.081 Uiso 1 1 calc R U . . .
H22B H -0.195058 0.393768 0.369090 0.081 Uiso 1 1 calc R U . . .
H22C H -0.087460 0.441563 0.474068 0.081 Uiso 1 1 calc R U . . .
B1 B 0.6861(2) 0.34897(8) 0.7425(2) 0.0360(4) Uani 1 1 d . . . . .
H1 H 0.732(3) 0.3923(11) 0.724(2) 0.063(7) Uiso 1 1 d . . . . .
H2 H 0.785(2) 0.3181(9) 0.811(2) 0.047(5) Uiso 1 1 d . . . . .
H3 H 0.611(2) 0.3581(9) 0.800(2) 0.043(5) Uiso 1 1 d . . . . .
Cl1A Cl 0.51683(19) 0.44485(5) 0.39045(18) 0.0320(5) Uani 0.555(10) 1 d D . P A
1
Cl2A Cl 0.5521(4) 0.50898(17) 0.1694(4) 0.0475(6) Uani 0.555(10) 1 d D . P A 1
C23A C 0.4933(10) 0.5116(3) 0.3016(8) 0.0615(17) Uani 0.555(10) 1 d D . P A 1
H23B H 0.385694 0.522703 0.260750 0.074 Uiso 0.555(10) 1 calc R U P A 1
H23A H 0.551312 0.541965 0.369279 0.074 Uiso 0.555(10) 1 calc R U P A 1
Cl1B Cl 0.5181(6) 0.4522(4) 0.4071(10) 0.105(3) Uani 0.269(10) 1 d D . P B 2
Cl2B Cl 0.5893(10) 0.5014(3) 0.1991(9) 0.0574(14) Uani 0.269(10) 1 d D . P B 2
C23B C 0.4504(10) 0.4918(5) 0.2586(9) 0.044(2) Uani 0.269(10) 1 d D . P B 2
H23D H 0.416890 0.530177 0.275837 0.053 Uiso 0.269(10) 1 calc R U P B 2
H23C H 0.362214 0.471876 0.186121 0.053 Uiso 0.269(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
N1 N2 1.3166(18) . ?
N1 C3 1.3642(19) . ?
N1 C10 1.4446(18) . ?
N2 N3 1.3361(17) . ?
N3 C2 1.367(2) . ?
N3 C16 1.4442(19) . ?
C1 H1A 0.96(2) . ?
C1 H1B 1.014(19) . ?
C1 C2 1.478(2) . ?
C1 B1 1.667(2) . ?
C2 C3 1.385(2) . ?
C3 C4 1.476(2) . ?
C4 C5 1.388(2) . ?
C4 C9 1.391(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.388(3) . ?
C6 H6 0.9500 . ?
C6 C7 1.376(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.380(3) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.380(2) . ?
C10 C15 1.382(2) . ?
C11 H11 0.9500 . ?
C11 C12 1.391(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.379(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.389(2) . ?
C15 H15 0.9500 . ?
C16 C17 1.385(2) . ?
C16 C21 1.384(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.384(2) . ?
C18 H18 0.9500 . ?
C18 C19 1.394(2) . ?
C19 C20 1.389(2) . ?
C19 C22 1.506(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.389(2) . ?
C21 H21 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
B1 H1 1.15(2) . ?
B1 H2 1.17(2) . ?
B1 H3 1.17(2) . ?
Cl1A C23A 1.771(4) . ?
Cl2A C23A 1.750(5) . ?
C23A H23B 0.9900 . ?
C23A H23A 0.9900 . ?
Cl1B C23B 1.697(9) . ?
Cl2B C23B 1.761(10) . ?
C23B H23D 0.9900 . ?
C23B H23C 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
N2 N1 C3 113.29(12) . . ?
N2 N1 C10 117.22(12) . . ?
C3 N1 C10 129.42(13) . . ?
N1 N2 N3 103.57(12) . . ?
N2 N3 C2 113.46(12) . . ?
N2 N3 C16 115.98(12) . . ?
C2 N3 C16 130.24(13) . . ?
H1A C1 H1B 109.2(15) . . ?
C2 C1 H1A 108.4(12) . . ?
C2 C1 H1B 108.1(10) . . ?
C2 C1 B1 114.37(13) . . ?
B1 C1 H1A 109.9(11) . . ?
B1 C1 H1B 106.8(10) . . ?
N3 C2 C1 126.06(14) . . ?
N3 C2 C3 104.09(13) . . ?
C3 C2 C1 129.84(14) . . ?
N1 C3 C2 105.57(13) . . ?
N1 C3 C4 124.44(13) . . ?
C2 C3 C4 129.50(14) . . ?
C5 C4 C3 121.00(15) . . ?
C5 C4 C9 119.52(16) . . ?
C9 C4 C3 119.43(14) . . ?
C4 C5 H5 120.0 . . ?
C4 C5 C6 119.94(18) . . ?
C6 C5 H5 120.0 . . ?
C5 C6 H6 119.7 . . ?
C7 C6 C5 120.57(18) . . ?
C7 C6 H6 119.7 . . ?
C6 C7 H7 120.2 . . ?
C6 C7 C8 119.59(18) . . ?
C8 C7 H7 120.2 . . ?
C7 C8 H8 119.7 . . ?
C7 C8 C9 120.60(19) . . ?
C9 C8 H8 119.7 . . ?
C4 C9 H9 120.1 . . ?
C8 C9 C4 119.78(18) . . ?
C8 C9 H9 120.1 . . ?
C11 C10 N1 118.94(13) . . ?
C11 C10 C15 122.60(14) . . ?
C15 C10 N1 118.43(13) . . ?
C10 C11 H11 120.9 . . ?
C10 C11 C12 118.14(15) . . ?
C12 C11 H11 120.9 . . ?
C11 C12 H12 119.8 . . ?
C13 C12 C11 120.46(15) . . ?
C13 C12 H12 119.8 . . ?
C12 C13 H13 119.9 . . ?
C12 C13 C14 120.22(15) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.42(16) . . ?
C15 C14 H14 119.8 . . ?
C10 C15 C14 118.16(15) . . ?
C10 C15 H15 120.9 . . ?
C14 C15 H15 120.9 . . ?
C17 C16 N3 117.68(13) . . ?
C21 C16 N3 120.54(14) . . ?
C21 C16 C17 121.76(15) . . ?
C16 C17 H17 120.7 . . ?
C18 C17 C16 118.61(15) . . ?
C18 C17 H17 120.7 . . ?
C17 C18 H18 119.2 . . ?
C17 C18 C19 121.54(15) . . ?
C19 C18 H18 119.2 . . ?
C18 C19 C22 120.84(16) . . ?
C20 C19 C18 118.00(15) . . ?
C20 C19 C22 121.16(16) . . ?
C19 C20 H20 119.1 . . ?
C19 C20 C21 121.86(16) . . ?
C21 C20 H20 119.1 . . ?
C16 C21 C20 118.21(15) . . ?
C16 C21 H21 120.9 . . ?
C20 C21 H21 120.9 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C1 B1 H1 109.0(12) . . ?
C1 B1 H2 108.7(10) . . ?
C1 B1 H3 110.2(10) . . ?
H1 B1 H2 110.3(16) . . ?
H1 B1 H3 109.0(15) . . ?
H2 B1 H3 109.5(14) . . ?
Cl1A C23A H23B 109.0 . . ?
Cl1A C23A H23A 109.0 . . ?
Cl2A C23A Cl1A 113.1(3) . . ?
Cl2A C23A H23B 109.0 . . ?
Cl2A C23A H23A 109.0 . . ?
H23B C23A H23A 107.8 . . ?
Cl1B C23B Cl2B 110.8(6) . . ?
Cl1B C23B H23D 109.5 . . ?
Cl1B C23B H23C 109.5 . . ?
Cl2B C23B H23D 109.5 . . ?
Cl2B C23B H23C 109.5 . . ?
H23D C23B H23C 108.1 . . ?

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
N1 N2 N3 C2 -0.79(16) . . . . ?
N1 N2 N3 C16 173.40(12) . . . . ?
N1 C3 C4 C5 -129.81(17) . . . . ?
N1 C3 C4 C9 52.8(2) . . . . ?
N1 C10 C11 C12 177.81(15) . . . . ?
N1 C10 C15 C14 -177.60(16) . . . . ?
N2 N1 C3 C2 0.53(17) . . . . ?
N2 N1 C3 C4 -172.12(14) . . . . ?
N2 N1 C10 C11 -128.84(16) . . . . ?
N2 N1 C10 C15 49.1(2) . . . . ?
N2 N3 C2 C1 -178.62(14) . . . . ?
N2 N3 C2 C3 1.11(17) . . . . ?
N2 N3 C16 C17 -40.0(2) . . . . ?
N2 N3 C16 C21 138.41(16) . . . . ?
N3 C2 C3 N1 -0.93(16) . . . . ?
N3 C2 C3 C4 171.21(15) . . . . ?
N3 C16 C17 C18 178.00(15) . . . . ?
N3 C16 C21 C20 -179.33(16) . . . . ?
C1 C2 C3 N1 178.78(15) . . . . ?
C1 C2 C3 C4 -9.1(3) . . . . ?
C2 N3 C16 C17 133.00(17) . . . . ?
C2 N3 C16 C21 -48.6(2) . . . . ?
C2 C3 C4 C5 59.4(2) . . . . ?
C2 C3 C4 C9 -118.06(19) . . . . ?
C3 N1 N2 N3 0.13(16) . . . . ?
C3 N1 C10 C11 47.9(2) . . . . ?
C3 N1 C10 C15 -134.16(17) . . . . ?
C3 C4 C5 C6 -177.83(16) . . . . ?
C3 C4 C9 C8 178.04(16) . . . . ?
C4 C5 C6 C7 -0.5(3) . . . . ?
C5 C4 C9 C8 0.6(3) . . . . ?
C5 C6 C7 C8 1.2(3) . . . . ?
C6 C7 C8 C9 -1.1(3) . . . . ?
C7 C8 C9 C4 0.2(3) . . . . ?
C9 C4 C5 C6 -0.4(3) . . . . ?
C10 N1 N2 N3 177.40(12) . . . . ?
C10 N1 C3 C2 -176.32(14) . . . . ?
C10 N1 C3 C4 11.0(2) . . . . ?
C10 C11 C12 C13 0.1(3) . . . . ?
C11 C10 C15 C14 0.2(3) . . . . ?
C11 C12 C13 C14 -0.3(3) . . . . ?
C12 C13 C14 C15 0.6(3) . . . . ?
C13 C14 C15 C10 -0.5(3) . . . . ?
C15 C10 C11 C12 0.0(3) . . . . ?
C16 N3 C2 C1 8.2(2) . . . . ?
C16 N3 C2 C3 -172.04(15) . . . . ?
C16 C17 C18 C19 1.8(3) . . . . ?
C17 C16 C21 C20 -1.0(3) . . . . ?
C17 C18 C19 C20 -1.8(3) . . . . ?
C17 C18 C19 C22 177.76(18) . . . . ?
C18 C19 C20 C21 0.3(3) . . . . ?
C19 C20 C21 C16 1.0(3) . . . . ?
C21 C16 C17 C18 -0.4(3) . . . . ?
C22 C19 C20 C21 -179.20(19) . . . . ?
B1 C1 C2 N3 92.21(18) . . . . ?
B1 C1 C2 C3 -87.5(2) . . . . ?

_olex2_date_sample_data_collection 2021-05-01
_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 1.351
_oxdiff_exptl_absorpt_empirical_full_min 0.839
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane/hexane'
####################################################################### 
# 
# 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_tzd247_1
_database_code_depnum_ccdc_archive 'CCDC 2297782'
loop_
_audit_author_name
_audit_author_address
'Matic Lozinsek'
;Jozef Stefan Institute
Slovenia
;
_audit_update_record             
;
2023-09-27 deposited with the CCDC.	2024-03-25 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_tzd247_1            
;
PROBLEM: Check Calcd Resid. Dens.  0.90Ang From N4              6.84 eA-3
RESPONSE: Crystals were of poor quality and non-merohedrally twinned. Twin data processing and twin refinement using HKLF5-format file did not improve the crystal structure model. The nitrogen atom N4 in the triazole ring turns non-positive definite when refined anisotropically, which results in distorted bond distances, therefore, it was refined isotropically. The crystal structure of the complex is consistent with other analytical data.
;
_vrf_PLAT973_tzd247_1            
;
PROBLEM: Check Calcd Positive Resid. Density on       Pd1       4.53 eA-3
RESPONSE: See the response above
;
_vrf_PLAT097_tzd247_1            
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       6.46 eA-3
RESPONSE: See the response above
;
_vrf_PLAT201_tzd247_1            
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          1 Report
RESPONSE: See the response above
;
_vrf_PLAT971_tzd247_1_2          
;
PROBLEM: Check Calcd Resid. Dens.  1.02Ang From Pd1             3.33 eA-3
RESPONSE: See the response above
;
_vrf_PLAT972_tzd247_1            
;
PROBLEM: Check Calcd Resid. Dens.  0.62Ang From N4             -2.55 eA-3
RESPONSE: See the response above
;
# Added during the CSD deposition process: Wednesday 27 September 2023 09:05 AM
# end Validation Reply Form

_audit_creation_date             2023-09-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/2
loop_
_audit_author_email
matic.lozinsek@ijs.si
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H54 Cl2 N6 P2 Pd, 2(B F4), C D Cl3'
_chemical_formula_sum            'C51 H54 B2 Cl5 D F8 N6 P2 Pd'
_chemical_formula_weight         1272.22
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C51 H55 B2 Cl5 F8 N6 P2 Pd'
_chemical_oxdiff_usercomment     '100 K, TZ'
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'
B B 0.0090 0.0039 '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'
D D 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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'
P P 0.2955 0.4335 '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/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                   18.7815(3)
_cell_length_b                   12.9118(2)
_cell_length_c                   23.7001(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.4136(16)
_cell_angle_gamma                90
_cell_volume                     5633.69(15)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17835
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      75.5600
_cell_measurement_theta_min      2.7420
_shelx_estimated_absorpt_T_max   0.677
_shelx_estimated_absorpt_T_min   0.481
_exptl_absorpt_coefficient_mu    5.956
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.476
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.102a (Rigaku Oxford Diffraction, 2023)
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            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.500
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2584
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 -1 2 0.0415
2 1 -2 0.0291
2 0 1 0.0777
1 1 -2 0.0335
-1 -1 2 0.0437
-1 2 1 0.0359
1 -2 -1 0.0406
0 1 2 0.0484
1 1 -1 0.0268
-1 0 -2 0.0698
1 0 2 0.0706
-1 1 1 0.0344
0 0 1 0.0616
0 1 -2 0.0509
2 -1 2 0.0691
-1 1 0 0.0485
-1 0 1 0.0461
-2 1 -2 0.0656
0 0 -1 0.0551

_exptl_crystal_size_max          0.144
_exptl_crystal_size_mid          0.082
_exptl_crystal_size_min          0.071
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
-1.9971 -0.9948 2.0149 -0.0154 0.0628 -0.2164
1.9971 0.9948 -2.0149 0.0154 -0.0628 0.2164
1.9888 0.0316 1.0226 0.0152 -0.1898 0.0224
0.9994 0.9851 -2.0260 -0.0080 0.0111 0.1850
-0.9994 -0.9851 2.0260 0.0080 -0.0111 -0.1850
-1.0266 2.0029 0.9164 -0.2440 0.0339 0.0740
1.0266 -2.0029 -0.9164 0.2440 -0.0339 -0.0740
-0.0243 1.0247 1.9643 -0.1577 -0.0830 -0.0079
0.9929 0.9974 -1.0257 -0.0395 -0.0309 0.1446
-0.9846 -0.0343 -2.0119 0.0398 0.1579 0.0493
0.9846 0.0343 2.0119 -0.0398 -0.1579 -0.0493
-1.0154 1.0028 0.9528 -0.1495 0.0329 0.0011
-0.0065 0.0123 1.0004 -0.0316 -0.0420 -0.0404
0.0018 0.9755 -2.0372 -0.0314 0.0850 0.1536
1.9935 -0.9562 2.0594 0.0781 -0.2328 -0.0908
-1.0089 0.9905 -0.0476 -0.1179 0.0749 0.0415
-1.0042 0.0027 0.9892 -0.0550 0.0319 -0.0718
-1.9935 0.9562 -2.0594 -0.0781 0.2328 0.0908
0.0065 -0.0123 -1.0004 0.0316 0.0420 0.0404

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0572
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.967
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            41980
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.967
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.099
_diffrn_reflns_theta_min         2.400
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 13.3333
_diffrn_detector_type            'Eiger2 R CdTe 1M'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.967
_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  -5.00   0.50    3.00    --  -47.56  71.00  65.00  122
  2  ω    -82.00 -29.00   0.50    3.00    --  -47.56 -71.00 -64.00  106
  3  ω     77.00 105.00   0.50    3.00    --   47.56  71.00  65.00   56
  4  ω     42.00  69.00   0.50    3.00    --   47.56  71.00  65.00   54
  5  ω   -101.00 -74.00   0.50    6.00    --  -82.50 -71.00 -64.00   54
  6  ω    -81.00 -50.00   0.50    6.00    --  -82.50  71.00  65.00   62
  7  ω     86.00 161.00   0.50    6.00    --  104.00  71.00  65.00  150
  8  ω     52.00  86.00   0.50    6.00    --  104.00 -71.00 -64.00   68
  9  ω   -101.00 -48.00   0.50    3.00    --  -47.56 -57.00-120.00  106
 10  ω   -110.00 -47.00   0.50    3.00    --  -47.56 -57.00  90.00  126
 11  ω    -10.00  53.00   0.50    3.00    --   47.56 -71.00 -64.00  126
 12  ω    -48.00 -17.00   0.50    6.00    --  -82.50  45.00 -90.00   62
 13  ω    -49.00 -19.00   0.50    6.00    --  -82.50  45.00-120.00   60
 14  ω     43.00  70.00   0.50    6.00    --  104.00 -61.00   0.00   54
 15  ω     91.00 155.00   0.50    6.00    --  104.00  77.00 -30.00  128
 16  ω     44.00  69.00   0.50    6.00    --  104.00 -61.00-150.00   50
 17  ω     43.00  70.00   0.50    6.00    --  104.00 -61.00 -90.00   54
 18  ω    101.00 153.00   0.50    6.00    --  104.00  77.00  30.00  104
 19  ω    100.00 157.00   0.50    6.00    --  104.00  61.00   0.00  114
 20  ω     49.00  94.00   0.50    6.00    --  104.00 -77.00-180.00   90
 21  ω     44.00  69.00   0.50    6.00    --  104.00 -61.00-120.00   50
 22  ω     66.00  97.00   0.50    6.00    --  104.00 -77.00 -30.00   62
 23  ω     54.00  94.00   0.50    6.00    --  104.00 -77.00-150.00   80
 24  ω     43.00  70.00   0.50    6.00    --  104.00 -61.00  90.00   54
 25  ω     48.00  89.00   0.50    6.00    --  104.00 -77.00  90.00   82
 26  ω     43.00  71.00   0.50    6.00    --  104.00 -61.00-180.00   56
 27  ω     53.00  90.00   0.50    6.00    --  104.00 -77.00  30.00   74
 28  ω    139.00 167.00   0.50    6.00    --  104.00  45.00  90.00   56
 29  ω     51.00  92.00   0.50    6.00    --  104.00 -77.00 150.00   82
 30  ω    105.00 149.00   0.50    6.00    --  104.00  45.00 -30.00   88
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy-S, Dualflex, Eiger2 R CdTe 1M'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0247065000
_diffrn_orient_matrix_UB_12      -0.0953240000
_diffrn_orient_matrix_UB_13      -0.0302288000
_diffrn_orient_matrix_UB_21      -0.0735721000
_diffrn_orient_matrix_UB_22      -0.0013481000
_diffrn_orient_matrix_UB_23      -0.0424432000
_diffrn_orient_matrix_UB_31      0.0312441000
_diffrn_orient_matrix_UB_32      0.0717146000
_diffrn_orient_matrix_UB_33      -0.0410369000
_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              'PhotonJet (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10029
_reflns_number_total             11392
_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 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.102a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve 1.5 (Bourhis et al., 2015)'
_refine_diff_density_max         6.456
_refine_diff_density_min         -2.683
_refine_diff_density_rms         0.229
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     677
_refine_ls_number_reflns         11392
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1056
_refine_ls_R_factor_gt           0.0987
_refine_ls_restrained_S_all      1.060
_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)+(0.1791P)²+36.7797P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2641
_refine_ls_wR_factor_ref         0.2717
_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:
 C51(D51)
2.b Secondary CH2 refined with riding coordinates:
 C3(H3A,H3B), C4(H4A,H4B), C28(H28A,H28B), C29(H29A,H29B)
2.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C11(H11), C12(H12), C15(H15), C16(H16), C17(H17), C18(H18),
 C19(H19), C21(H21), C22(H22), C23(H23), C24(H24), C25(H25), C33(H33), C34(H34),
  C36(H36), C37(H37), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44),
 C46(H46), C47(H47), C48(H48), C49(H49), C50(H50)
2.d Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C13(H13A,H13B,H13C), C30(H30A,H30B,H30C),
 C31(H31A,H31B,H31C), C38(H38A,H38B,H38C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.24781(2) 0.65489(3) 0.24507(2) 0.01839(17) Uani 1 1 d . . . . .
Cl1 Cl 0.15286(7) 0.54429(11) 0.21281(7) 0.0249(3) Uani 1 1 d . . . . .
Cl2 Cl 0.34280(7) 0.76517(11) 0.27805(7) 0.0246(3) Uani 1 1 d . . . . .
P1 P 0.31695(8) 0.51809(11) 0.29019(6) 0.0188(3) Uani 1 1 d . . . . .
P2 P 0.17660(8) 0.79105(11) 0.20032(6) 0.0190(3) Uani 1 1 d . . . . .
N1 N 0.2425(3) 0.3325(4) 0.2519(2) 0.0228(11) Uani 1 1 d . . . . .
N2 N 0.2006(3) 0.2572(4) 0.2660(2) 0.0247(11) Uani 1 1 d . . . . .
N3 N 0.1927(3) 0.2832(4) 0.3182(2) 0.0247(11) Uani 1 1 d . . . . .
N4 N 0.2521(3) 0.9789(4) 0.2374(2) 0.0221(10) Uiso 1 1 d . . . . .
N5 N 0.2932(3) 1.0511(4) 0.2225(2) 0.0213(10) Uani 1 1 d . . . . .
N6 N 0.2993(3) 1.0259(4) 0.1691(2) 0.0227(10) Uani 1 1 d . . . . .
C1 C 0.2627(3) 0.4009(5) 0.2949(3) 0.0225(12) Uani 1 1 d . . . . .
C2 C 0.2287(3) 0.3718(5) 0.3383(3) 0.0243(12) Uani 1 1 d . . . . .
C3 C 0.2179(4) 0.4197(5) 0.3931(3) 0.0286(14) Uani 1 1 d . . . . .
H3A H 0.264913 0.446869 0.414447 0.034 Uiso 1 1 calc R U . . .
H3B H 0.200941 0.366215 0.417328 0.034 Uiso 1 1 calc R U . . .
C4 C 0.1625(5) 0.5078(7) 0.3821(4) 0.045(2) Uani 1 1 d . . . . .
H4A H 0.178716 0.559951 0.356713 0.055 Uiso 1 1 calc R U . . .
H4B H 0.115164 0.480036 0.361900 0.055 Uiso 1 1 calc R U . . .
C5 C 0.1528(5) 0.5597(9) 0.4373(4) 0.059(3) Uani 1 1 d . . . . .
H5A H 0.113713 0.610996 0.428762 0.088 Uiso 1 1 calc R U . . .
H5B H 0.198148 0.594277 0.455224 0.088 Uiso 1 1 calc R U . . .
H5C H 0.140378 0.507490 0.463777 0.088 Uiso 1 1 calc R U . . .
C6 C 0.2585(4) 0.3251(5) 0.1937(3) 0.0282(13) Uani 1 1 d . . . . .
H6A H 0.306746 0.294490 0.196013 0.042 Uiso 1 1 calc R U . . .
H6B H 0.257469 0.394386 0.176779 0.042 Uiso 1 1 calc R U . . .
H6C H 0.221954 0.281293 0.169697 0.042 Uiso 1 1 calc R U . . .
C7 C 0.1488(3) 0.2169(5) 0.3470(3) 0.0242(12) Uani 1 1 d . . . . .
C8 C 0.1823(4) 0.1625(6) 0.3959(3) 0.0339(16) Uani 1 1 d . . . . .
H8 H 0.232834 0.169590 0.410809 0.041 Uiso 1 1 calc R U . . .
C9 C 0.1398(4) 0.0981(6) 0.4219(3) 0.0367(16) Uani 1 1 d . . . . .
H9 H 0.161500 0.061102 0.455638 0.044 Uiso 1 1 calc R U . . .
C10 C 0.0658(4) 0.0861(5) 0.3998(3) 0.0309(14) Uani 1 1 d . . . . .
C11 C 0.0344(4) 0.1423(5) 0.3522(3) 0.0285(14) Uani 1 1 d . . . . .
H11 H -0.016366 0.136480 0.337720 0.034 Uiso 1 1 calc R U . . .
C12 C 0.0762(3) 0.2084(5) 0.3247(3) 0.0284(14) Uani 1 1 d . . . . .
H12 H 0.054533 0.246199 0.291281 0.034 Uiso 1 1 calc R U . . .
C13 C 0.0221(4) 0.0136(6) 0.4286(4) 0.0402(18) Uani 1 1 d . . . . .
H13A H 0.042848 -0.056145 0.429505 0.060 Uiso 1 1 calc R U . . .
H13B H -0.028159 0.012314 0.407140 0.060 Uiso 1 1 calc R U . . .
H13C H 0.023017 0.037247 0.468030 0.060 Uiso 1 1 calc R U . . .
C14 C 0.3887(3) 0.4789(5) 0.2531(3) 0.0238(12) Uani 1 1 d . . . . .
C15 C 0.4107(3) 0.5499(5) 0.2156(3) 0.0247(12) Uani 1 1 d . . . . .
H15 H 0.386699 0.614674 0.208384 0.030 Uiso 1 1 calc R U . . .
C16 C 0.4681(3) 0.5253(5) 0.1887(3) 0.0273(13) Uani 1 1 d . . . . .
H16 H 0.482886 0.573448 0.162954 0.033 Uiso 1 1 calc R U . . .
C17 C 0.5036(4) 0.4316(6) 0.1990(3) 0.0296(14) Uani 1 1 d . . . . .
H17 H 0.543478 0.416003 0.181240 0.035 Uiso 1 1 calc R U . . .
C18 C 0.4808(3) 0.3603(5) 0.2355(3) 0.0275(13) Uani 1 1 d . . . . .
H18 H 0.504865 0.295404 0.242181 0.033 Uiso 1 1 calc R U . . .
C19 C 0.4236(3) 0.3826(5) 0.2623(3) 0.0245(12) Uani 1 1 d . . . . .
H19 H 0.407964 0.332868 0.286833 0.029 Uiso 1 1 calc R U . . .
C20 C 0.3582(3) 0.5321(5) 0.3660(3) 0.0234(12) Uani 1 1 d . . . . .
C21 C 0.3981(4) 0.4487(5) 0.3945(3) 0.0280(13) Uani 1 1 d . . . . .
H21 H 0.410387 0.391346 0.373208 0.034 Uiso 1 1 calc R U . . .
C22 C 0.4191(4) 0.4505(6) 0.4529(3) 0.0358(15) Uani 1 1 d . . . . .
H22 H 0.445199 0.393434 0.472153 0.043 Uiso 1 1 calc R U . . .
C23 C 0.4031(4) 0.5344(6) 0.4846(3) 0.0346(15) Uani 1 1 d . . . . .
H23 H 0.417138 0.534078 0.525353 0.042 Uiso 1 1 calc R U . . .
C24 C 0.3660(4) 0.6196(6) 0.4563(3) 0.0329(15) Uani 1 1 d . . . . .
H24 H 0.356915 0.678549 0.477820 0.040 Uiso 1 1 calc R U . . .
C25 C 0.3424(4) 0.6182(5) 0.3972(3) 0.0273(13) Uani 1 1 d . . . . .
H25 H 0.315980 0.675054 0.378000 0.033 Uiso 1 1 calc R U . . .
C26 C 0.2295(3) 0.9087(5) 0.1949(3) 0.0227(12) Uani 1 1 d . . . . .
C27 C 0.2615(3) 0.9388(5) 0.1493(3) 0.0206(12) Uani 1 1 d . . . . .
C28 C 0.2663(3) 0.8896(5) 0.0933(3) 0.0248(13) Uani 1 1 d . . . . .
H28A H 0.286529 0.940052 0.069274 0.030 Uiso 1 1 calc R U . . .
H28B H 0.216901 0.870532 0.072698 0.030 Uiso 1 1 calc R U . . .
C29 C 0.3146(4) 0.7918(5) 0.1020(3) 0.0309(14) Uani 1 1 d . . . . .
H29A H 0.294732 0.742366 0.126766 0.037 Uiso 1 1 calc R U . . .
H29B H 0.312852 0.758231 0.064178 0.037 Uiso 1 1 calc R U . . .
C30 C 0.3926(4) 0.8146(6) 0.1289(3) 0.0334(15) Uani 1 1 d . . . . .
H30A H 0.412722 0.863563 0.104578 0.050 Uiso 1 1 calc R U . . .
H30B H 0.420718 0.750174 0.132381 0.050 Uiso 1 1 calc R U . . .
H30C H 0.395049 0.844819 0.167127 0.050 Uiso 1 1 calc R U . . .
C31 C 0.2373(4) 0.9859(5) 0.2952(3) 0.0257(13) Uani 1 1 d . . . . .
H31A H 0.193552 1.027580 0.294460 0.039 Uiso 1 1 calc R U . . .
H31B H 0.278644 1.018644 0.320716 0.039 Uiso 1 1 calc R U . . .
H31C H 0.229879 0.916263 0.309396 0.039 Uiso 1 1 calc R U . . .
C32 C 0.3442(3) 1.0904(5) 0.1405(3) 0.0244(12) Uani 1 1 d . . . . .
C33 C 0.3124(4) 1.1450(5) 0.0926(3) 0.0276(14) Uani 1 1 d . . . . .
H33 H 0.261750 1.139327 0.077564 0.033 Uiso 1 1 calc R U . . .
C34 C 0.3560(4) 1.2093(5) 0.0661(3) 0.0283(13) Uani 1 1 d . . . . .
H34 H 0.334744 1.246919 0.032555 0.034 Uiso 1 1 calc R U . . .
C35 C 0.4303(4) 1.2190(5) 0.0884(3) 0.0275(13) Uani 1 1 d . . . . .
C36 C 0.4601(4) 1.1607(5) 0.1371(3) 0.0297(14) Uani 1 1 d . . . . .
H36 H 0.510660 1.165359 0.152482 0.036 Uiso 1 1 calc R U . . .
C37 C 0.4178(4) 1.0967(5) 0.1634(3) 0.0285(13) Uani 1 1 d . . . . .
H37 H 0.438741 1.057639 0.196529 0.034 Uiso 1 1 calc R U . . .
C38 C 0.4766(4) 1.2920(6) 0.0615(3) 0.0345(15) Uani 1 1 d . . . . .
H38A H 0.460145 1.363303 0.065084 0.052 Uiso 1 1 calc R U . . .
H38B H 0.472359 1.274682 0.020755 0.052 Uiso 1 1 calc R U . . .
H38C H 0.527397 1.285470 0.081321 0.052 Uiso 1 1 calc R U . . .
C39 C 0.1299(3) 0.7719(5) 0.1260(3) 0.0244(12) Uani 1 1 d . . . . .
C40 C 0.0781(4) 0.8432(5) 0.0983(3) 0.0323(15) Uani 1 1 d . . . . .
H40 H 0.065512 0.901030 0.119046 0.039 Uiso 1 1 calc R U . . .
C41 C 0.0454(4) 0.8304(6) 0.0416(3) 0.0380(16) Uani 1 1 d . . . . .
H41 H 0.010328 0.879024 0.023353 0.046 Uiso 1 1 calc R U . . .
C42 C 0.0637(4) 0.7462(6) 0.0108(3) 0.0376(16) Uani 1 1 d . . . . .
H42 H 0.040351 0.736320 -0.028192 0.045 Uiso 1 1 calc R U . . .
C43 C 0.1167(4) 0.6760(6) 0.0374(3) 0.0345(15) Uani 1 1 d . . . . .
H43 H 0.130850 0.620187 0.015947 0.041 Uiso 1 1 calc R U . . .
C44 C 0.1485(3) 0.6880(5) 0.0951(3) 0.0269(13) Uani 1 1 d . . . . .
H44 H 0.182932 0.638671 0.113517 0.032 Uiso 1 1 calc R U . . .
C45 C 0.1083(3) 0.8286(5) 0.2406(3) 0.0238(12) Uani 1 1 d . . . . .
C46 C 0.0926(3) 0.7600(5) 0.2824(3) 0.0258(13) Uani 1 1 d . . . . .
H46 H 0.119939 0.698007 0.290599 0.031 Uiso 1 1 calc R U . . .
C47 C 0.0373(3) 0.7822(6) 0.3118(3) 0.0301(14) Uani 1 1 d . . . . .
H47 H 0.026605 0.735193 0.339804 0.036 Uiso 1 1 calc R U . . .
C48 C -0.0025(4) 0.8732(6) 0.3001(3) 0.0328(15) Uani 1 1 d . . . . .
H48 H -0.040701 0.888049 0.319744 0.039 Uiso 1 1 calc R U . . .
C49 C 0.0137(4) 0.9423(6) 0.2597(3) 0.0307(14) Uani 1 1 d . . . . .
H49 H -0.013453 1.004564 0.252159 0.037 Uiso 1 1 calc R U . . .
C50 C 0.0690(3) 0.9217(5) 0.2303(3) 0.0259(13) Uani 1 1 d . . . . .
H50 H 0.080253 0.970316 0.203222 0.031 Uiso 1 1 calc R U . . .
Cl3 Cl 0.41645(10) 0.90507(15) 0.52895(9) 0.0410(4) Uani 1 1 d . . . . .
Cl4 Cl 0.28944(11) 1.01444(16) 0.54907(10) 0.0475(5) Uani 1 1 d . . . . .
Cl5 Cl 0.27809(12) 0.88148(17) 0.44982(9) 0.0510(5) Uani 1 1 d . . . . .
C51 C 0.3359(4) 0.9675(6) 0.4967(4) 0.0412(17) Uani 1 1 d . . . . .
D51 D 0.348275 1.027369 0.473677 0.049 Uiso 1 1 calc R U . . .
F1 F 0.3946(2) 0.0561(3) 0.3864(2) 0.0381(10) Uani 1 1 d . . . . .
F2 F 0.3456(2) 0.1989(3) 0.33851(18) 0.0377(9) Uani 1 1 d . . . . .
F3 F 0.4574(2) 0.2085(3) 0.3968(2) 0.0382(10) Uani 1 1 d . . . . .
F4 F 0.3563(2) 0.1882(4) 0.43534(19) 0.0390(10) Uani 1 1 d . . . . .
B1 B 0.3892(4) 0.1628(6) 0.3890(3) 0.0272(15) Uani 1 1 d . . . . .
F5 F 0.1480(3) 0.1091(4) 0.1549(2) 0.0481(12) Uani 1 1 d . . . . .
F6 F 0.1268(3) 0.1104(6) 0.0580(3) 0.0688(17) Uani 1 1 d . . . . .
F7 F 0.0326(2) 0.0963(4) 0.1044(3) 0.0515(12) Uani 1 1 d . . . . .
F8 F 0.0943(3) 0.2479(4) 0.1076(2) 0.0515(12) Uani 1 1 d . . . . .
B2 B 0.1002(4) 0.1407(6) 0.1060(4) 0.0306(16) Uani 1 1 d . . . . .


_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 2.2943(14) . ?
Pd1 Cl2 2.2955(14) . ?
Pd1 P1 2.3238(15) . ?
Pd1 P2 2.3331(15) . ?
P1 C1 1.841(6) . ?
P1 C14 1.820(6) . ?
P1 C20 1.819(6) . ?
P2 C26 1.833(6) . ?
P2 C39 1.823(6) . ?
P2 C45 1.811(6) . ?
N1 N2 1.335(8) . ?
N1 C1 1.344(8) . ?
N1 C6 1.471(8) . ?
N2 N3 1.318(8) . ?
N3 C2 1.367(8) . ?
N3 C7 1.450(7) . ?
N4 N5 1.304(7) . ?
N4 C26 1.358(8) . ?
N4 C31 1.454(7) . ?
N5 N6 1.331(7) . ?
N6 C27 1.362(8) . ?
N6 C32 1.446(8) . ?
C1 C2 1.367(9) . ?
C2 C3 1.488(9) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.530(10) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.513(11) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 C8 1.393(10) . ?
C7 C12 1.366(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.380(10) . ?
C9 H9 0.9500 . ?
C9 C10 1.394(10) . ?
C10 C11 1.372(10) . ?
C10 C13 1.496(9) . ?
C11 H11 0.9500 . ?
C11 C12 1.405(9) . ?
C12 H12 0.9500 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.396(9) . ?
C14 C19 1.403(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.393(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.380(10) . ?
C17 H17 0.9500 . ?
C17 C18 1.388(10) . ?
C18 H18 0.9500 . ?
C18 C19 1.383(9) . ?
C19 H19 0.9500 . ?
C20 C21 1.408(9) . ?
C20 C25 1.399(9) . ?
C21 H21 0.9500 . ?
C21 C22 1.361(10) . ?
C22 H22 0.9500 . ?
C22 C23 1.385(10) . ?
C23 H23 0.9500 . ?
C23 C24 1.400(10) . ?
C24 H24 0.9500 . ?
C24 C25 1.384(10) . ?
C25 H25 0.9500 . ?
C26 C27 1.393(8) . ?
C27 C28 1.489(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C29 1.545(9) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.505(10) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 C33 1.370(10) . ?
C32 C37 1.384(9) . ?
C33 H33 0.9500 . ?
C33 C34 1.398(9) . ?
C34 H34 0.9500 . ?
C34 C35 1.396(9) . ?
C35 C36 1.400(10) . ?
C35 C38 1.506(9) . ?
C36 H36 0.9500 . ?
C36 C37 1.377(9) . ?
C37 H37 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.405(9) . ?
C39 C44 1.390(9) . ?
C40 H40 0.9500 . ?
C40 C41 1.373(11) . ?
C41 H41 0.9500 . ?
C41 C42 1.389(11) . ?
C42 H42 0.9500 . ?
C42 C43 1.400(11) . ?
C43 H43 0.9500 . ?
C43 C44 1.388(10) . ?
C44 H44 0.9500 . ?
C45 C46 1.402(9) . ?
C45 C50 1.407(9) . ?
C46 H46 0.9500 . ?
C46 C47 1.391(9) . ?
C47 H47 0.9500 . ?
C47 C48 1.391(10) . ?
C48 H48 0.9500 . ?
C48 C49 1.383(11) . ?
C49 H49 0.9500 . ?
C49 C50 1.387(9) . ?
C50 H50 0.9500 . ?
Cl3 C51 1.751(8) . ?
Cl4 C51 1.760(8) . ?
Cl5 C51 1.781(9) . ?
C51 D51 1.0000 . ?
F1 B1 1.383(9) . ?
F2 B1 1.391(9) . ?
F3 B1 1.389(9) . ?
F4 B1 1.402(9) . ?
F5 B2 1.380(10) . ?
F6 B2 1.386(10) . ?
F7 B2 1.386(9) . ?
F8 B2 1.390(9) . ?

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
Cl1 Pd1 Cl2 179.57(6) . . ?
Cl1 Pd1 P1 90.40(5) . . ?
Cl1 Pd1 P2 88.84(5) . . ?
Cl2 Pd1 P1 89.37(5) . . ?
Cl2 Pd1 P2 91.39(5) . . ?
P1 Pd1 P2 178.99(5) . . ?
C1 P1 Pd1 112.8(2) . . ?
C14 P1 Pd1 112.9(2) . . ?
C14 P1 C1 105.8(3) . . ?
C20 P1 Pd1 117.9(2) . . ?
C20 P1 C1 98.9(3) . . ?
C20 P1 C14 107.1(3) . . ?
C26 P2 Pd1 112.7(2) . . ?
C39 P2 Pd1 117.4(2) . . ?
C39 P2 C26 102.0(3) . . ?
C45 P2 Pd1 111.4(2) . . ?
C45 P2 C26 105.3(3) . . ?
C45 P2 C39 106.9(3) . . ?
N2 N1 C1 112.4(5) . . ?
N2 N1 C6 115.2(5) . . ?
C1 N1 C6 132.4(6) . . ?
N3 N2 N1 103.3(5) . . ?
N2 N3 C2 113.7(5) . . ?
N2 N3 C7 118.1(5) . . ?
C2 N3 C7 128.2(5) . . ?
N5 N4 C26 113.1(5) . . ?
N5 N4 C31 116.4(5) . . ?
C26 N4 C31 130.5(5) . . ?
N4 N5 N6 104.4(5) . . ?
N5 N6 C27 113.1(5) . . ?
N5 N6 C32 118.1(5) . . ?
C27 N6 C32 128.7(5) . . ?
N1 C1 P1 124.8(5) . . ?
N1 C1 C2 106.7(6) . . ?
C2 C1 P1 128.1(5) . . ?
N3 C2 C3 120.6(6) . . ?
C1 C2 N3 103.8(5) . . ?
C1 C2 C3 135.1(6) . . ?
C2 C3 H3A 109.3 . . ?
C2 C3 H3B 109.3 . . ?
C2 C3 C4 111.4(6) . . ?
H3A C3 H3B 108.0 . . ?
C4 C3 H3A 109.3 . . ?
C4 C3 H3B 109.3 . . ?
C3 C4 H4A 109.2 . . ?
C3 C4 H4B 109.2 . . ?
H4A C4 H4B 107.9 . . ?
C5 C4 C3 112.1(7) . . ?
C5 C4 H4A 109.2 . . ?
C5 C4 H4B 109.2 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 H6A 109.5 . . ?
N1 C6 H6B 109.5 . . ?
N1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C8 C7 N3 118.9(6) . . ?
C12 C7 N3 118.8(6) . . ?
C12 C7 C8 122.2(6) . . ?
C7 C8 H8 121.0 . . ?
C9 C8 C7 118.1(7) . . ?
C9 C8 H8 121.0 . . ?
C8 C9 H9 119.4 . . ?
C8 C9 C10 121.3(7) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 C13 119.6(7) . . ?
C11 C10 C9 119.1(6) . . ?
C11 C10 C13 121.3(7) . . ?
C10 C11 H11 119.6 . . ?
C10 C11 C12 120.9(6) . . ?
C12 C11 H11 119.6 . . ?
C7 C12 C11 118.4(6) . . ?
C7 C12 H12 120.8 . . ?
C11 C12 H12 120.8 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 P1 117.8(5) . . ?
C15 C14 C19 119.6(6) . . ?
C19 C14 P1 122.6(5) . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.7(6) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 119.7 . . ?
C17 C16 C15 120.6(6) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 120.2 . . ?
C16 C17 C18 119.6(6) . . ?
C18 C17 H17 120.2 . . ?
C17 C18 H18 119.6 . . ?
C19 C18 C17 120.8(6) . . ?
C19 C18 H18 119.6 . . ?
C14 C19 H19 120.2 . . ?
C18 C19 C14 119.6(6) . . ?
C18 C19 H19 120.2 . . ?
C21 C20 P1 118.8(5) . . ?
C25 C20 P1 120.5(5) . . ?
C25 C20 C21 120.2(6) . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.7(6) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.5 . . ?
C21 C22 C23 120.9(7) . . ?
C23 C22 H22 119.5 . . ?
C22 C23 H23 120.1 . . ?
C22 C23 C24 119.8(7) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.9 . . ?
C25 C24 C23 120.2(6) . . ?
C25 C24 H24 119.9 . . ?
C20 C25 H25 120.4 . . ?
C24 C25 C20 119.1(6) . . ?
C24 C25 H25 120.4 . . ?
N4 C26 P2 126.6(5) . . ?
N4 C26 C27 105.6(5) . . ?
C27 C26 P2 127.5(5) . . ?
N6 C27 C26 103.8(5) . . ?
N6 C27 C28 122.7(5) . . ?
C26 C27 C28 133.1(6) . . ?
C27 C28 H28A 109.3 . . ?
C27 C28 H28B 109.3 . . ?
C27 C28 C29 111.6(5) . . ?
H28A C28 H28B 108.0 . . ?
C29 C28 H28A 109.3 . . ?
C29 C28 H28B 109.3 . . ?
C28 C29 H29A 108.9 . . ?
C28 C29 H29B 108.9 . . ?
H29A C29 H29B 107.8 . . ?
C30 C29 C28 113.2(6) . . ?
C30 C29 H29A 108.9 . . ?
C30 C29 H29B 108.9 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N4 C31 H31A 109.5 . . ?
N4 C31 H31B 109.5 . . ?
N4 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C33 C32 N6 119.1(6) . . ?
C33 C32 C37 122.2(6) . . ?
C37 C32 N6 118.7(6) . . ?
C32 C33 H33 120.7 . . ?
C32 C33 C34 118.7(6) . . ?
C34 C33 H33 120.7 . . ?
C33 C34 H34 119.5 . . ?
C35 C34 C33 120.9(6) . . ?
C35 C34 H34 119.5 . . ?
C34 C35 C36 118.0(6) . . ?
C34 C35 C38 120.9(6) . . ?
C36 C35 C38 121.0(6) . . ?
C35 C36 H36 119.2 . . ?
C37 C36 C35 121.6(6) . . ?
C37 C36 H36 119.2 . . ?
C32 C37 H37 120.7 . . ?
C36 C37 C32 118.6(6) . . ?
C36 C37 H37 120.7 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 P2 121.3(5) . . ?
C44 C39 P2 119.5(5) . . ?
C44 C39 C40 119.2(6) . . ?
C39 C40 H40 119.6 . . ?
C41 C40 C39 120.9(7) . . ?
C41 C40 H40 119.6 . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 119.9(7) . . ?
C42 C41 H41 120.0 . . ?
C41 C42 H42 120.1 . . ?
C41 C42 C43 119.9(7) . . ?
C43 C42 H42 120.1 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.0(7) . . ?
C44 C43 H43 120.0 . . ?
C39 C44 H44 120.0 . . ?
C43 C44 C39 120.1(6) . . ?
C43 C44 H44 120.0 . . ?
C46 C45 P2 118.2(5) . . ?
C46 C45 C50 119.1(6) . . ?
C50 C45 P2 122.6(5) . . ?
C45 C46 H46 119.8 . . ?
C47 C46 C45 120.4(6) . . ?
C47 C46 H46 119.8 . . ?
C46 C47 H47 120.0 . . ?
C48 C47 C46 119.9(7) . . ?
C48 C47 H47 120.0 . . ?
C47 C48 H48 120.0 . . ?
C49 C48 C47 120.0(6) . . ?
C49 C48 H48 120.0 . . ?
C48 C49 H49 119.6 . . ?
C48 C49 C50 120.9(6) . . ?
C50 C49 H49 119.6 . . ?
C45 C50 H50 120.2 . . ?
C49 C50 C45 119.7(6) . . ?
C49 C50 H50 120.2 . . ?
Cl3 C51 Cl4 110.9(5) . . ?
Cl3 C51 Cl5 110.7(4) . . ?
Cl3 C51 D51 108.7 . . ?
Cl4 C51 Cl5 109.2(4) . . ?
Cl4 C51 D51 108.7 . . ?
Cl5 C51 D51 108.7 . . ?
F1 B1 F2 109.3(6) . . ?
F1 B1 F3 110.8(6) . . ?
F1 B1 F4 108.4(6) . . ?
F2 B1 F4 108.6(6) . . ?
F3 B1 F2 110.0(6) . . ?
F3 B1 F4 109.6(6) . . ?
F5 B2 F6 109.0(7) . . ?
F5 B2 F7 109.8(7) . . ?
F5 B2 F8 108.2(6) . . ?
F6 B2 F7 109.8(7) . . ?
F6 B2 F8 110.3(7) . . ?
F7 B2 F8 109.6(6) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C8 H8 F4 0.95 2.29 3.233(8) 173.0 . yes
C15 H15 Cl2 0.95 2.78 3.507(7) 134.1 . yes
C19 H19 F2 0.95 2.54 3.475(8) 169.7 . yes
C21 H21 F3 0.95 2.54 3.292(8) 135.7 . yes
C25 H25 Cl2 0.95 2.77 3.403(7) 124.5 . yes
C31 H31B F1 0.98 2.46 3.419(8) 165.5 1_565 yes
C44 H44 Cl1 0.95 2.80 3.337(7) 116.4 . yes
C51 D51 F1 1.00 2.43 3.241(9) 138.2 1_565 yes
C51 D51 F4 1.00 2.28 3.257(10) 163.9 1_565 yes

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 P1 C1 N1 81.0(5) . . . . ?
Pd1 P1 C1 C2 -91.2(6) . . . . ?
Pd1 P1 C14 C15 20.2(6) . . . . ?
Pd1 P1 C14 C19 -161.8(5) . . . . ?
Pd1 P1 C20 C21 177.8(4) . . . . ?
Pd1 P1 C20 C25 6.3(6) . . . . ?
Pd1 P2 C26 N4 -79.8(5) . . . . ?
Pd1 P2 C26 C27 92.5(6) . . . . ?
Pd1 P2 C39 C40 170.9(5) . . . . ?
Pd1 P2 C39 C44 -12.3(6) . . . . ?
Pd1 P2 C45 C46 -16.3(6) . . . . ?
Pd1 P2 C45 C50 165.9(5) . . . . ?
P1 C1 C2 N3 176.1(5) . . . . ?
P1 C1 C2 C3 4.3(11) . . . . ?
P1 C14 C15 C16 176.6(5) . . . . ?
P1 C14 C19 C18 -175.9(5) . . . . ?
P1 C20 C21 C22 -169.2(6) . . . . ?
P1 C20 C25 C24 170.7(5) . . . . ?
P2 C26 C27 N6 -174.6(4) . . . . ?
P2 C26 C27 C28 -2.0(11) . . . . ?
P2 C39 C40 C41 177.3(6) . . . . ?
P2 C39 C44 C43 -175.9(5) . . . . ?
P2 C45 C46 C47 -175.7(5) . . . . ?
P2 C45 C50 C49 175.2(5) . . . . ?
N1 N2 N3 C2 -0.7(7) . . . . ?
N1 N2 N3 C7 179.6(5) . . . . ?
N1 C1 C2 N3 2.8(7) . . . . ?
N1 C1 C2 C3 -169.0(7) . . . . ?
N2 N1 C1 P1 -177.1(4) . . . . ?
N2 N1 C1 C2 -3.5(7) . . . . ?
N2 N3 C2 C1 -1.3(7) . . . . ?
N2 N3 C2 C3 172.0(6) . . . . ?
N2 N3 C7 C8 113.5(7) . . . . ?
N2 N3 C7 C12 -65.2(8) . . . . ?
N3 C2 C3 C4 -97.5(8) . . . . ?
N3 C7 C8 C9 -178.6(7) . . . . ?
N3 C7 C12 C11 178.7(6) . . . . ?
N4 N5 N6 C27 0.9(7) . . . . ?
N4 N5 N6 C32 -178.2(5) . . . . ?
N4 C26 C27 N6 -1.0(6) . . . . ?
N4 C26 C27 C28 171.5(6) . . . . ?
N5 N4 C26 P2 175.4(4) . . . . ?
N5 N4 C26 C27 1.7(7) . . . . ?
N5 N6 C27 C26 0.1(7) . . . . ?
N5 N6 C27 C28 -173.5(6) . . . . ?
N5 N6 C32 C33 -115.1(7) . . . . ?
N5 N6 C32 C37 63.4(8) . . . . ?
N6 C27 C28 C29 103.0(7) . . . . ?
N6 C32 C33 C34 178.3(6) . . . . ?
N6 C32 C37 C36 -177.9(6) . . . . ?
C1 P1 C14 C15 144.0(5) . . . . ?
C1 P1 C14 C19 -38.0(6) . . . . ?
C1 P1 C20 C21 56.0(5) . . . . ?
C1 P1 C20 C25 -115.5(5) . . . . ?
C1 N1 N2 N3 2.6(7) . . . . ?
C1 C2 C3 C4 73.3(10) . . . . ?
C2 N3 C7 C8 -66.2(9) . . . . ?
C2 N3 C7 C12 115.1(8) . . . . ?
C2 C3 C4 C5 -178.1(7) . . . . ?
C6 N1 N2 N3 -178.1(5) . . . . ?
C6 N1 C1 P1 3.8(10) . . . . ?
C6 N1 C1 C2 177.3(6) . . . . ?
C7 N3 C2 C1 178.3(6) . . . . ?
C7 N3 C2 C3 -8.4(10) . . . . ?
C7 C8 C9 C10 1.0(12) . . . . ?
C8 C7 C12 C11 0.0(10) . . . . ?
C8 C9 C10 C11 -2.2(12) . . . . ?
C8 C9 C10 C13 178.6(7) . . . . ?
C9 C10 C11 C12 2.3(11) . . . . ?
C10 C11 C12 C7 -1.3(10) . . . . ?
C12 C7 C8 C9 0.1(11) . . . . ?
C13 C10 C11 C12 -178.5(7) . . . . ?
C14 P1 C1 N1 -42.9(6) . . . . ?
C14 P1 C1 C2 144.9(6) . . . . ?
C14 P1 C20 C21 -53.6(6) . . . . ?
C14 P1 C20 C25 134.8(5) . . . . ?
C14 C15 C16 C17 -0.3(10) . . . . ?
C15 C14 C19 C18 2.0(10) . . . . ?
C15 C16 C17 C18 1.5(11) . . . . ?
C16 C17 C18 C19 -0.9(10) . . . . ?
C17 C18 C19 C14 -0.9(10) . . . . ?
C19 C14 C15 C16 -1.5(10) . . . . ?
C20 P1 C1 N1 -153.5(5) . . . . ?
C20 P1 C1 C2 34.3(6) . . . . ?
C20 P1 C14 C15 -111.2(5) . . . . ?
C20 P1 C14 C19 66.8(6) . . . . ?
C20 C21 C22 C23 -1.4(11) . . . . ?
C21 C20 C25 C24 -0.7(10) . . . . ?
C21 C22 C23 C24 -1.3(12) . . . . ?
C22 C23 C24 C25 3.0(11) . . . . ?
C23 C24 C25 C20 -1.9(10) . . . . ?
C25 C20 C21 C22 2.4(10) . . . . ?
C26 P2 C39 C40 -65.3(6) . . . . ?
C26 P2 C39 C44 111.5(5) . . . . ?
C26 P2 C45 C46 -138.9(5) . . . . ?
C26 P2 C45 C50 43.4(6) . . . . ?
C26 N4 N5 N6 -1.6(7) . . . . ?
C26 C27 C28 C29 -68.3(9) . . . . ?
C27 N6 C32 C33 66.0(9) . . . . ?
C27 N6 C32 C37 -115.6(7) . . . . ?
C27 C28 C29 C30 -63.6(7) . . . . ?
C31 N4 N5 N6 178.8(5) . . . . ?
C31 N4 C26 P2 -5.2(10) . . . . ?
C31 N4 C26 C27 -178.8(6) . . . . ?
C32 N6 C27 C26 179.1(6) . . . . ?
C32 N6 C27 C28 5.5(10) . . . . ?
C32 C33 C34 C35 -0.8(10) . . . . ?
C33 C32 C37 C36 0.5(10) . . . . ?
C33 C34 C35 C36 1.4(10) . . . . ?
C33 C34 C35 C38 -177.2(6) . . . . ?
C34 C35 C36 C37 -1.1(10) . . . . ?
C35 C36 C37 C32 0.2(10) . . . . ?
C37 C32 C33 C34 -0.2(10) . . . . ?
C38 C35 C36 C37 177.5(7) . . . . ?
C39 P2 C26 N4 153.4(5) . . . . ?
C39 P2 C26 C27 -34.3(6) . . . . ?
C39 P2 C45 C46 113.1(5) . . . . ?
C39 P2 C45 C50 -64.7(6) . . . . ?
C39 C40 C41 C42 -0.2(11) . . . . ?
C40 C39 C44 C43 0.9(10) . . . . ?
C40 C41 C42 C43 -1.5(12) . . . . ?
C41 C42 C43 C44 2.9(11) . . . . ?
C42 C43 C44 C39 -2.6(11) . . . . ?
C44 C39 C40 C41 0.5(10) . . . . ?
C45 P2 C26 N4 41.9(6) . . . . ?
C45 P2 C26 C27 -145.9(6) . . . . ?
C45 P2 C39 C40 45.0(6) . . . . ?
C45 P2 C39 C44 -138.2(5) . . . . ?
C45 C46 C47 C48 -0.5(10) . . . . ?
C46 C45 C50 C49 -2.5(10) . . . . ?
C46 C47 C48 C49 -0.8(11) . . . . ?
C47 C48 C49 C50 0.4(11) . . . . ?
C48 C49 C50 C45 1.2(10) . . . . ?
C50 C45 C46 C47 2.1(10) . . . . ?

_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 1.909
_oxdiff_exptl_absorpt_empirical_full_min 0.588
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: chloroform-d'
