# Supplementary Information (SI) for ChemComm.
# 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_tzn338_auto_a
_database_code_depnum_ccdc_archive 'CCDC 2492026'
loop_
_audit_author_name
_audit_author_address
'Nikolaos Tzouras'
;Ruhr University Bochum
Germany
;
_audit_update_record             
;
2025-09-28 deposited with the CCDC.	2025-11-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT972_tzn338_auto_a       
;
PROBLEM: Check Calcd Resid. Dens.  0.47Ang From Br02           -1.88 eA-3
RESPONSE: Residual electron density near heavy atom.
;
_vrf_PLAT972_tzn338_auto_a_2     
;
PROBLEM: Check Calcd Resid. Dens.  0.41Ang From Br02           -1.86 eA-3
RESPONSE: Residual electron density near heavy atom.
;
_vrf_PLAT972_tzn338_auto_a_3     
;
PROBLEM: Check Calcd Resid. Dens.  0.37Ang From Br02           -1.84 eA-3
RESPONSE: Residual electron density near heavy atom.
;
# Added during the CSD deposition process: Sunday 28 September 2025 04:53 PM
# end Validation Reply Form

_audit_creation_method           SHELXL-2019/3
_shelx_SHELXL_version_number     2019/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C46 H59 Br Cl2 N2 Pd'
_chemical_formula_weight         897.16
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'
N N 0.0311 0.0180 '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'
Br Br -0.6763 1.2805 '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'

#

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'
_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.
;
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                   13.04080(10)
_cell_length_b                   15.09390(10)
_cell_length_c                   21.63080(10)
_cell_angle_alpha                90
_cell_angle_beta                 95.2670(10)
_cell_angle_gamma                90
_cell_volume                     4239.75(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    106(2)
_cell_measurement_reflns_used    38543
_cell_measurement_theta_min      3.3890
_cell_measurement_theta_max      76.6350
_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_F_000             1856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_exptl_absorpt_coefficient_mu    6.038
_shelx_estimated_absorpt_T_min   0.378
_shelx_estimated_absorpt_T_max   0.531
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.375
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.93a (Rigaku Oxford Diffraction, 2020)
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   ?
_diffrn_ambient_temperature      106(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_reflns_number            58829
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_av_R_equivalents  0.0537
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         3.403
_diffrn_reflns_theta_max         76.804
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8762
_reflns_number_gt                8174
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_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.
;
_computing_data_collection       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.41.93a (Rigaku OD, 2020)'
_computing_structure_solution    'SHELXT (G.M. Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0728P)²+6.5430P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8762
_refine_ls_number_parameters     483
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0433
_refine_ls_R_factor_gt           0.0412
_refine_ls_wR_factor_ref         0.1199
_refine_ls_wR_factor_gt          0.1178
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.000
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
Pd01 Pd 0.75542(2) 0.68485(2) 0.55104(2) 0.02030(8) Uani 1 1 d . . . . .
C1 C 0.6220(2) 0.73045(19) 0.72176(13) 0.0211(5) Uani 1 1 d . . . . .
Br02 Br 0.76019(3) 0.52028(2) 0.56044(2) 0.03656(11) Uani 1 1 d . . . . .
C2 C 0.5897(2) 0.53149(19) 0.68848(14) 0.0238(6) Uani 1 1 d . . . . .
Cl03 Cl 0.53266(6) 0.70771(5) 0.77180(3) 0.02774(16) Uani 1 1 d . . . . .
C3 C 0.4945(2) 0.60944(18) 0.60060(13) 0.0213(5) Uani 1 1 d . . . . .
Cl04 Cl 0.73079(6) 0.86116(5) 0.78680(3) 0.02905(16) Uani 1 1 d . . . . .
N005 N 0.74479(18) 0.78923(15) 0.67231(11) 0.0191(4) Uani 1 1 d . . . . .
N006 N 0.63070(18) 0.68532(15) 0.66616(11) 0.0192(5) Uani 1 1 d . . . . .
C007 C 0.8246(2) 0.85202(18) 0.66019(13) 0.0205(5) Uani 1 1 d . . . . .
C00B C 0.7067(2) 0.72174(18) 0.63471(12) 0.0185(5) Uani 1 1 d . . . . .
C00C C 0.6950(2) 0.79294(19) 0.72626(13) 0.0211(5) Uani 1 1 d . . . . .
C00D C 0.5709(2) 0.60614(17) 0.65034(13) 0.0199(5) Uani 1 1 d . . . . .
C00E C 0.5266(3) 0.4583(2) 0.67530(15) 0.0292(6) Uani 1 1 d . . . . .
H00E H 0.535518 0.406822 0.700464 0.035 Uiso 1 1 calc R U . . .
C00F C 0.4348(2) 0.5332(2) 0.58876(14) 0.0267(6) Uani 1 1 d . . . . .
H00F H 0.382978 0.532361 0.554890 0.032 Uiso 1 1 calc R U . . .
C00G C 0.7576(3) 0.8080(2) 0.50680(15) 0.0285(6) Uani 1 1 d . . . . .
H00A H 0.693193 0.825185 0.481912 0.034 Uiso 1 1 calc R U . . .
H00B H 0.788464 0.857316 0.532326 0.034 Uiso 1 1 calc R U . . .
C99 C 0.4732(2) 0.69123(19) 0.56040(14) 0.0234(6) Uani 1 1 d . . . . .
H99A H 0.542444 0.716841 0.554868 0.028 Uiso 0.404(5) 1 calc R U P A 1
H99B H 0.524321 0.738187 0.574197 0.028 Uiso 0.596(5) 1 calc R U P A 2
C00I C 0.8742(2) 1.0007(2) 0.64033(15) 0.0273(6) Uani 1 1 d . . . . .
H00I H 0.857952 1.060985 0.631592 0.033 Uiso 1 1 calc R U . . .
C00J C 0.7949(2) 0.94085(19) 0.64892(13) 0.0226(6) Uani 1 1 d . . . . .
C00K C 0.4507(3) 0.4595(2) 0.62592(15) 0.0306(7) Uani 1 1 d . . . . .
H00K H 0.408983 0.408510 0.617589 0.037 Uiso 1 1 calc R U . . .
C00L C 0.6181(2) 0.9469(2) 0.58578(14) 0.0270(6) Uani 1 1 d . . . . .
H00C H 0.629815 0.883524 0.577033 0.032 Uiso 1 1 calc R U . . .
H00D H 0.544234 0.954067 0.591872 0.032 Uiso 1 1 calc R U . . .
C00M C 0.8283(2) 0.7555(2) 0.47511(13) 0.0273(6) Uani 1 1 d . . . . .
C00N C 0.9264(2) 0.82251(19) 0.66480(14) 0.0225(6) Uani 1 1 d . . . . .
C98 C 0.9574(2) 0.7257(2) 0.67570(15) 0.0272(6) Uani 1 1 d . . . . .
H98A H 0.904295 0.694219 0.647548 0.033 Uiso 0.320(5) 1 calc R U P B 1
H98B H 0.893344 0.689741 0.677189 0.033 Uiso 0.680(5) 1 calc R U P B 2
C00P C 0.6745(2) 0.5276(2) 0.74208(14) 0.0278(6) Uani 1 1 d . . . . .
H00P H 0.692445 0.590248 0.753425 0.033 Uiso 1 1 calc R U . . .
C00Q C 0.6822(2) 0.97156(19) 0.64712(14) 0.0231(6) Uani 1 1 d . . . . .
H00Q H 0.651170 0.938246 0.680747 0.028 Uiso 1 1 calc R U . . .
C00R C 0.9382(2) 0.7740(2) 0.47734(14) 0.0295(6) Uani 1 1 d . . . . .
C00S C 0.6704(3) 1.0704(2) 0.66209(15) 0.0293(6) Uani 1 1 d . . . . .
H00G H 0.708991 1.105632 0.633344 0.035 Uiso 1 1 calc R U . . .
H00H H 0.596808 1.086793 0.654584 0.035 Uiso 1 1 calc R U . . .
C00T C 1.0017(2) 0.8861(2) 0.65654(16) 0.0286(6) Uani 1 1 d . . . . .
H00T H 1.072051 0.868848 0.659368 0.034 Uiso 1 1 calc R U . . .
C00U C 0.9759(2) 0.9736(2) 0.64430(16) 0.0305(7) Uani 1 1 d . . . . .
H00U H 1.028559 1.015584 0.638585 0.037 Uiso 1 1 calc R U . . .
C00V C 0.8598(3) 0.6081(2) 0.43141(15) 0.0337(7) Uani 1 1 d . . . . .
H00V H 0.833611 0.553030 0.415616 0.040 Uiso 1 1 calc R U . . .
C00W C 0.7910(3) 0.6740(2) 0.45067(14) 0.0293(7) Uani 1 1 d . . . . .
H00W H 0.719045 0.662773 0.446944 0.035 Uiso 1 1 calc R U . . .
C00X C 0.6360(3) 0.4846(2) 0.80000(15) 0.0350(7) Uani 1 1 d . . . . .
H00J H 0.567343 0.509109 0.806339 0.042 Uiso 1 1 calc R U . . .
H00L H 0.627834 0.420137 0.792670 0.042 Uiso 1 1 calc R U . . .
C00Y C 0.9626(3) 0.6240(3) 0.43564(16) 0.0362(7) Uani 1 1 d . . . . .
H00Y H 1.007832 0.578932 0.423913 0.043 Uiso 1 1 calc R U . . .
C00Z C 0.6410(3) 1.0002(2) 0.52956(17) 0.0377(8) Uani 1 1 d . . . . .
H00M H 0.604319 0.974363 0.492272 0.057 Uiso 1 1 calc R U . . .
H00N H 0.715206 0.999345 0.525580 0.057 Uiso 1 1 calc R U . . .
H00O H 0.618186 1.061498 0.534360 0.057 Uiso 1 1 calc R U . . .
C011 C 1.0840(3) 0.8717(3) 0.4968(2) 0.0447(9) Uani 1 1 d . . . . .
H011 H 1.111494 0.927498 0.510187 0.054 Uiso 1 1 calc R U . . .
C012 C 0.7735(3) 0.4841(3) 0.72307(16) 0.0384(8) Uani 1 1 d . . . . .
H01A H 0.798367 0.519181 0.688788 0.046 Uiso 1 1 calc R U . . .
H01B H 0.826675 0.487823 0.758707 0.046 Uiso 1 1 calc R U . . .
C013 C 0.7086(3) 1.0947(2) 0.72853(18) 0.0367(8) Uani 1 1 d . . . . .
H01C H 0.704001 1.159011 0.733939 0.055 Uiso 1 1 calc R U . . .
H01D H 0.780333 1.075784 0.737163 0.055 Uiso 1 1 calc R U . . .
H01E H 0.665921 1.064997 0.757274 0.055 Uiso 1 1 calc R U . . .
C014 C 0.7074(3) 0.4990(3) 0.85878(17) 0.0463(9) Uani 1 1 d . . . . .
H01F H 0.678715 0.469709 0.893769 0.069 Uiso 1 1 calc R U . . .
H01G H 0.714238 0.562624 0.867184 0.069 Uiso 1 1 calc R U . . .
H01H H 0.775289 0.473929 0.853248 0.069 Uiso 1 1 calc R U . . .
C015 C 1.0041(3) 0.7066(2) 0.45724(16) 0.0332(7) Uani 1 1 d . . . . .
C016 C 1.1490(3) 0.8056(3) 0.4772(2) 0.0453(9) Uani 1 1 d . . . . .
H016 H 1.220590 0.817237 0.476925 0.054 Uiso 1 1 calc R U . . .
C017 C 0.9803(3) 0.8555(2) 0.49661(17) 0.0368(7) Uani 1 1 d . . . . .
H017 H 0.936462 0.900621 0.509835 0.044 Uiso 1 1 calc R U . . .
C018 C 1.1109(3) 0.7248(3) 0.45859(17) 0.0409(8) Uani 1 1 d . . . . .
H018 H 1.156462 0.680261 0.446400 0.049 Uiso 1 1 calc R U . . .
C019 C 0.7646(4) 0.3881(3) 0.7025(2) 0.0558(12) Uani 1 1 d . . . . .
H01I H 0.832587 0.366012 0.694125 0.084 Uiso 1 1 calc R U . . .
H01J H 0.717371 0.383887 0.664644 0.084 Uiso 1 1 calc R U . . .
H01K H 0.737992 0.352530 0.735367 0.084 Uiso 1 1 calc R U . . .
C51A C 0.4448(13) 0.7462(13) 0.4484(10) 0.0383(11) Uani 0.404(5) 1 d . . P A 1
H51A H 0.414089 0.730359 0.406857 0.057 Uiso 0.404(5) 1 calc R U P A 1
H51B H 0.518903 0.755866 0.447261 0.057 Uiso 0.404(5) 1 calc R U P A 1
H51C H 0.412655 0.800473 0.462268 0.057 Uiso 0.404(5) 1 calc R U P A 1
C52A C 0.4267(7) 0.6685(5) 0.4951(4) 0.0291(7) Uani 0.404(5) 1 d . . P A 1
H52A H 0.351907 0.657845 0.495594 0.035 Uiso 0.404(5) 1 calc R U P A 1
H52B H 0.458626 0.613484 0.480875 0.035 Uiso 0.404(5) 1 calc R U P A 1
C53A C 0.4172(6) 0.7625(5) 0.5940(4) 0.0291(7) Uani 0.404(5) 1 d . . P A 1
H53A H 0.472078 0.802076 0.612666 0.035 Uiso 0.404(5) 1 calc R U P A 1
H53B H 0.378813 0.797345 0.560681 0.035 Uiso 0.404(5) 1 calc R U P A 1
C54A C 0.3502(11) 0.7524(8) 0.6389(5) 0.0383(11) Uani 0.404(5) 1 d . . P A 1
H54A H 0.332026 0.689644 0.642182 0.057 Uiso 0.404(5) 1 calc R U P A 1
H54B H 0.287759 0.787056 0.627607 0.057 Uiso 0.404(5) 1 calc R U P A 1
H54C H 0.383017 0.773136 0.678802 0.057 Uiso 0.404(5) 1 calc R U P A 1
C51B C 0.4685(8) 0.7438(9) 0.4466(7) 0.0383(11) Uani 0.596(5) 1 d . . P A 2
H51D H 0.493951 0.726446 0.407120 0.057 Uiso 0.596(5) 1 calc R U P A 2
H51E H 0.506111 0.796185 0.463040 0.057 Uiso 0.596(5) 1 calc R U P A 2
H51F H 0.394901 0.757457 0.439973 0.057 Uiso 0.596(5) 1 calc R U P A 2
C52B C 0.4850(5) 0.6684(4) 0.4925(3) 0.0291(7) Uani 0.596(5) 1 d . . P A 2
H52C H 0.555112 0.644411 0.489890 0.035 Uiso 0.596(5) 1 calc R U P A 2
H52D H 0.435535 0.620663 0.479674 0.035 Uiso 0.596(5) 1 calc R U P A 2
C53B C 0.3621(4) 0.7270(4) 0.5679(2) 0.0291(7) Uani 0.596(5) 1 d . . P A 2
H53D H 0.357963 0.786143 0.548087 0.035 Uiso 0.596(5) 1 calc R U P A 2
H53C H 0.314176 0.688230 0.542089 0.035 Uiso 0.596(5) 1 calc R U P A 2
C54B C 0.3231(7) 0.7357(5) 0.6211(3) 0.0383(11) Uani 0.596(5) 1 d . . P A 2
H54D H 0.248423 0.726789 0.615191 0.057 Uiso 0.596(5) 1 calc R U P A 2
H54E H 0.337863 0.795324 0.637563 0.057 Uiso 0.596(5) 1 calc R U P A 2
H54F H 0.353821 0.691615 0.650479 0.057 Uiso 0.596(5) 1 calc R U P A 2
C61A C 1.0065(15) 0.7271(10) 0.7854(8) 0.0509(11) Uani 0.320(5) 1 d . . P B 1
H61A H 1.078259 0.713684 0.779005 0.076 Uiso 0.320(5) 1 calc R U P B 1
H61B H 0.990463 0.703110 0.825538 0.076 Uiso 0.320(5) 1 calc R U P B 1
H61C H 0.996426 0.791474 0.785138 0.076 Uiso 0.320(5) 1 calc R U P B 1
C62A C 0.9396(9) 0.6878(7) 0.7366(5) 0.0334(7) Uani 0.320(5) 1 d . . P B 1
H62A H 0.867065 0.697724 0.744808 0.040 Uiso 0.320(5) 1 calc R U P B 1
H62B H 0.951773 0.623041 0.735978 0.040 Uiso 0.320(5) 1 calc R U P B 1
C63A C 1.0560(10) 0.7015(7) 0.6471(6) 0.0334(7) Uani 0.320(5) 1 d . . P B 1
H63A H 1.116319 0.721660 0.674614 0.040 Uiso 0.320(5) 1 calc R U P B 1
H63B H 1.057528 0.731758 0.606570 0.040 Uiso 0.320(5) 1 calc R U P B 1
C64A C 1.062(2) 0.5978(17) 0.6375(10) 0.0509(11) Uani 0.320(5) 1 d . . P B 1
H64A H 1.129071 0.582428 0.623176 0.076 Uiso 0.320(5) 1 calc R U P B 1
H64B H 1.007011 0.578972 0.606503 0.076 Uiso 0.320(5) 1 calc R U P B 1
H64C H 1.054355 0.567766 0.676981 0.076 Uiso 0.320(5) 1 calc R U P B 1
C61B C 0.9741(7) 0.7420(5) 0.7958(3) 0.0509(11) Uani 0.680(5) 1 d . . P B 2
H61D H 0.956621 0.805098 0.793179 0.076 Uiso 0.680(5) 1 calc R U P B 2
H61E H 1.021257 0.731283 0.833017 0.076 Uiso 0.680(5) 1 calc R U P B 2
H61F H 0.911166 0.707151 0.798254 0.076 Uiso 0.680(5) 1 calc R U P B 2
C62B C 1.0244(4) 0.7154(3) 0.7399(2) 0.0334(7) Uani 0.680(5) 1 d . . P B 2
H62D H 1.045513 0.652539 0.744698 0.040 Uiso 0.680(5) 1 calc R U P B 2
H62C H 1.087860 0.750992 0.738380 0.040 Uiso 0.680(5) 1 calc R U P B 2
C63B C 1.0149(5) 0.6918(3) 0.6230(3) 0.0334(7) Uani 0.680(5) 1 d . . P B 2
H63C H 0.971712 0.702825 0.583699 0.040 Uiso 0.680(5) 1 calc R U P B 2
H63D H 1.078306 0.727578 0.621786 0.040 Uiso 0.680(5) 1 calc R U P B 2
C64B C 1.0454(10) 0.5956(7) 0.6244(4) 0.0509(11) Uani 0.680(5) 1 d . . P B 2
H64D H 1.072528 0.579767 0.585086 0.076 Uiso 0.680(5) 1 calc R U P B 2
H64E H 0.984946 0.558940 0.630218 0.076 Uiso 0.680(5) 1 calc R U P B 2
H64F H 1.098395 0.585361 0.658748 0.076 Uiso 0.680(5) 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
Pd01 C00B 2.050(3) . ?
Pd01 C00G 2.092(3) . ?
Pd01 C00M 2.242(3) . ?
Pd01 C00W 2.267(3) . ?
Pd01 Br02 2.4925(4) . ?
C1 C00C 1.337(4) . ?
C1 N006 1.396(4) . ?
C1 Cl03 1.696(3) . ?
C2 C00E 1.391(4) . ?
C2 C00D 1.405(4) . ?
C2 C00P 1.528(4) . ?
C3 C00D 1.399(4) . ?
C3 C00F 1.399(4) . ?
C3 C99 1.521(4) . ?
Cl04 C00C 1.697(3) . ?
N005 C00B 1.368(3) . ?
N005 C00C 1.388(4) . ?
N005 C007 1.450(4) . ?
N006 C00B 1.368(4) . ?
N006 C00D 1.450(3) . ?
C007 C00N 1.395(4) . ?
C007 C00J 1.411(4) . ?
C00E C00K 1.388(5) . ?
C00E H00E 0.9500 . ?
C00F C00K 1.378(5) . ?
C00F H00F 0.9500 . ?
C00G C00M 1.436(4) . ?
C00G H00A 0.9900 . ?
C00G H00B 0.9900 . ?
C99 C53A 1.521(8) . ?
C99 C52A 1.525(8) . ?
C99 C52B 1.529(6) . ?
C99 C53B 1.568(6) . ?
C99 H99A 1.0000 . ?
C99 H99B 1.0000 . ?
C00I C00U 1.383(5) . ?
C00I C00J 1.399(4) . ?
C00I H00I 0.9500 . ?
C00J C00Q 1.538(4) . ?
C00K H00K 0.9500 . ?
C00L C00Z 1.510(5) . ?
C00L C00Q 1.547(4) . ?
C00L H00C 0.9900 . ?
C00L H00D 0.9900 . ?
C00M C00W 1.408(5) . ?
C00M C00R 1.457(4) . ?
C00N C00T 1.396(4) . ?
C00N C98 1.528(4) . ?
C98 C62A 1.475(12) . ?
C98 C63B 1.510(6) . ?
C98 C63A 1.522(12) . ?
C98 C62B 1.579(6) . ?
C98 H98A 1.0000 . ?
C98 H98B 1.0000 . ?
C00P C00X 1.535(4) . ?
C00P C012 1.538(5) . ?
C00P H00P 1.0000 . ?
C00Q C00S 1.537(4) . ?
C00Q H00Q 1.0000 . ?
C00R C017 1.395(5) . ?
C00R C015 1.425(5) . ?
C00S C013 1.522(5) . ?
C00S H00G 0.9900 . ?
C00S H00H 0.9900 . ?
C00T C00U 1.384(5) . ?
C00T H00T 0.9500 . ?
C00U H00U 0.9500 . ?
C00V C00Y 1.356(5) . ?
C00V C00W 1.428(5) . ?
C00V H00V 0.9500 . ?
C00W H00W 0.9500 . ?
C00X C014 1.521(5) . ?
C00X H00J 0.9900 . ?
C00X H00L 0.9900 . ?
C00Y C015 1.421(5) . ?
C00Y H00Y 0.9500 . ?
C00Z H00M 0.9800 . ?
C00Z H00N 0.9800 . ?
C00Z H00O 0.9800 . ?
C011 C017 1.374(5) . ?
C011 C016 1.399(6) . ?
C011 H011 0.9500 . ?
C012 C019 1.516(6) . ?
C012 H01A 0.9900 . ?
C012 H01B 0.9900 . ?
C013 H01C 0.9800 . ?
C013 H01D 0.9800 . ?
C013 H01E 0.9800 . ?
C014 H01F 0.9800 . ?
C014 H01G 0.9800 . ?
C014 H01H 0.9800 . ?
C015 C018 1.418(5) . ?
C016 C018 1.364(6) . ?
C016 H016 0.9500 . ?
C017 H017 0.9500 . ?
C018 H018 0.9500 . ?
C019 H01I 0.9800 . ?
C019 H01J 0.9800 . ?
C019 H01K 0.9800 . ?
C51A C52A 1.578(19) . ?
C51A H51A 0.9800 . ?
C51A H51B 0.9800 . ?
C51A H51C 0.9800 . ?
C52A H52A 0.9900 . ?
C52A H52B 0.9900 . ?
C53A C54A 1.373(15) . ?
C53A H53A 0.9900 . ?
C53A H53B 0.9900 . ?
C54A H54A 0.9800 . ?
C54A H54B 0.9800 . ?
C54A H54C 0.9800 . ?
C51B C52B 1.512(13) . ?
C51B H51D 0.9800 . ?
C51B H51E 0.9800 . ?
C51B H51F 0.9800 . ?
C52B H52C 0.9900 . ?
C52B H52D 0.9900 . ?
C53B C54B 1.307(9) . ?
C53B H53D 0.9900 . ?
C53B H53C 0.9900 . ?
C54B H54D 0.9800 . ?
C54B H54E 0.9800 . ?
C54B H54F 0.9800 . ?
C61A C62A 1.43(2) . ?
C61A H61A 0.9800 . ?
C61A H61B 0.9800 . ?
C61A H61C 0.9800 . ?
C62A H62A 0.9900 . ?
C62A H62B 0.9900 . ?
C63A C64A 1.58(3) . ?
C63A H63A 0.9900 . ?
C63A H63B 0.9900 . ?
C64A H64A 0.9800 . ?
C64A H64B 0.9800 . ?
C64A H64C 0.9800 . ?
C61B C62B 1.484(8) . ?
C61B H61D 0.9800 . ?
C61B H61E 0.9800 . ?
C61B H61F 0.9800 . ?
C62B H62D 0.9900 . ?
C62B H62C 0.9900 . ?
C63B C64B 1.505(12) . ?
C63B H63C 0.9900 . ?
C63B H63D 0.9900 . ?
C64B H64D 0.9800 . ?
C64B H64E 0.9800 . ?
C64B H64F 0.9800 . ?

#

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
C00B Pd01 C00G 100.42(12) . . ?
C00B Pd01 C00M 134.77(11) . . ?
C00G Pd01 C00M 38.51(12) . . ?
C00B Pd01 C00W 166.52(11) . . ?
C00G Pd01 C00W 67.25(12) . . ?
C00M Pd01 C00W 36.38(12) . . ?
C00B Pd01 Br02 101.89(8) . . ?
C00G Pd01 Br02 157.14(9) . . ?
C00M Pd01 Br02 121.67(8) . . ?
C00W Pd01 Br02 90.04(9) . . ?
C00C C1 N006 107.0(2) . . ?
C00C C1 Cl03 128.5(2) . . ?
N006 C1 Cl03 124.5(2) . . ?
C00E C2 C00D 116.7(3) . . ?
C00E C2 C00P 119.9(3) . . ?
C00D C2 C00P 123.5(3) . . ?
C00D C3 C00F 117.2(3) . . ?
C00D C3 C99 123.3(3) . . ?
C00F C3 C99 119.5(3) . . ?
C00B N005 C00C 110.9(2) . . ?
C00B N005 C007 127.4(2) . . ?
C00C N005 C007 121.7(2) . . ?
C00B N006 C1 110.6(2) . . ?
C00B N006 C00D 127.7(2) . . ?
C1 N006 C00D 121.4(2) . . ?
C00N C007 C00J 124.1(3) . . ?
C00N C007 N005 118.2(2) . . ?
C00J C007 N005 117.5(2) . . ?
N006 C00B N005 104.1(2) . . ?
N006 C00B Pd01 128.9(2) . . ?
N005 C00B Pd01 127.0(2) . . ?
C1 C00C N005 107.2(2) . . ?
C1 C00C Cl04 128.9(2) . . ?
N005 C00C Cl04 123.8(2) . . ?
C3 C00D C2 123.6(3) . . ?
C3 C00D N006 118.8(2) . . ?
C2 C00D N006 117.5(3) . . ?
C00K C00E C2 120.9(3) . . ?
C00K C00E H00E 119.5 . . ?
C2 C00E H00E 119.5 . . ?
C00K C00F C3 120.4(3) . . ?
C00K C00F H00F 119.8 . . ?
C3 C00F H00F 119.8 . . ?
C00M C00G Pd01 76.41(18) . . ?
C00M C00G H00A 115.8 . . ?
Pd01 C00G H00A 115.8 . . ?
C00M C00G H00B 115.8 . . ?
Pd01 C00G H00B 115.8 . . ?
H00A C00G H00B 112.8 . . ?
C53A C99 C3 111.8(4) . . ?
C53A C99 C52A 115.8(5) . . ?
C3 C99 C52A 112.6(4) . . ?
C3 C99 C52B 109.7(3) . . ?
C3 C99 C53B 110.0(3) . . ?
C52B C99 C53B 110.6(3) . . ?
C53A C99 H99A 105.2 . . ?
C3 C99 H99A 105.2 . . ?
C52A C99 H99A 105.2 . . ?
C3 C99 H99B 108.8 . . ?
C52B C99 H99B 108.8 . . ?
C53B C99 H99B 108.8 . . ?
C00U C00I C00J 121.2(3) . . ?
C00U C00I H00I 119.4 . . ?
C00J C00I H00I 119.4 . . ?
C00I C00J C007 116.2(3) . . ?
C00I C00J C00Q 121.3(3) . . ?
C007 C00J C00Q 122.6(3) . . ?
C00F C00K C00E 121.2(3) . . ?
C00F C00K H00K 119.4 . . ?
C00E C00K H00K 119.4 . . ?
C00Z C00L C00Q 115.5(3) . . ?
C00Z C00L H00C 108.4 . . ?
C00Q C00L H00C 108.4 . . ?
C00Z C00L H00D 108.4 . . ?
C00Q C00L H00D 108.4 . . ?
H00C C00L H00D 107.5 . . ?
C00W C00M C00G 116.5(3) . . ?
C00W C00M C00R 119.0(3) . . ?
C00G C00M C00R 123.5(3) . . ?
C00W C00M Pd01 72.78(18) . . ?
C00G C00M Pd01 65.08(17) . . ?
C00R C00M Pd01 123.3(2) . . ?
C007 C00N C00T 116.6(3) . . ?
C007 C00N C98 123.6(3) . . ?
C00T C00N C98 119.8(3) . . ?
C62A C98 C63A 118.6(7) . . ?
C62A C98 C00N 116.6(5) . . ?
C63B C98 C00N 110.5(3) . . ?
C63A C98 C00N 112.9(5) . . ?
C63B C98 C62B 110.9(3) . . ?
C00N C98 C62B 110.3(3) . . ?
C62A C98 H98A 101.7 . . ?
C63A C98 H98A 101.7 . . ?
C00N C98 H98A 101.7 . . ?
C63B C98 H98B 108.3 . . ?
C00N C98 H98B 108.3 . . ?
C62B C98 H98B 108.3 . . ?
C2 C00P C00X 111.6(3) . . ?
C2 C00P C012 112.4(3) . . ?
C00X C00P C012 112.5(3) . . ?
C2 C00P H00P 106.6 . . ?
C00X C00P H00P 106.6 . . ?
C012 C00P H00P 106.6 . . ?
C00S C00Q C00J 113.7(2) . . ?
C00S C00Q C00L 110.9(2) . . ?
C00J C00Q C00L 112.9(2) . . ?
C00S C00Q H00Q 106.2 . . ?
C00J C00Q H00Q 106.2 . . ?
C00L C00Q H00Q 106.2 . . ?
C017 C00R C015 119.3(3) . . ?
C017 C00R C00M 122.5(3) . . ?
C015 C00R C00M 118.2(3) . . ?
C013 C00S C00Q 113.7(3) . . ?
C013 C00S H00G 108.8 . . ?
C00Q C00S H00G 108.8 . . ?
C013 C00S H00H 108.8 . . ?
C00Q C00S H00H 108.8 . . ?
H00G C00S H00H 107.7 . . ?
C00U C00T C00N 121.3(3) . . ?
C00U C00T H00T 119.3 . . ?
C00N C00T H00T 119.3 . . ?
C00I C00U C00T 120.6(3) . . ?
C00I C00U H00U 119.7 . . ?
C00T C00U H00U 119.7 . . ?
C00Y C00V C00W 120.0(3) . . ?
C00Y C00V H00V 120.0 . . ?
C00W C00V H00V 120.0 . . ?
C00M C00W C00V 120.9(3) . . ?
C00M C00W Pd01 70.84(17) . . ?
C00V C00W Pd01 121.3(2) . . ?
C00M C00W H00W 119.5 . . ?
C00V C00W H00W 119.5 . . ?
Pd01 C00W H00W 78.8 . . ?
C014 C00X C00P 113.6(3) . . ?
C014 C00X H00J 108.8 . . ?
C00P C00X H00J 108.8 . . ?
C014 C00X H00L 108.8 . . ?
C00P C00X H00L 108.8 . . ?
H00J C00X H00L 107.7 . . ?
C00V C00Y C015 121.4(3) . . ?
C00V C00Y H00Y 119.3 . . ?
C015 C00Y H00Y 119.3 . . ?
C00L C00Z H00M 109.5 . . ?
C00L C00Z H00N 109.5 . . ?
H00M C00Z H00N 109.5 . . ?
C00L C00Z H00O 109.5 . . ?
H00M C00Z H00O 109.5 . . ?
H00N C00Z H00O 109.5 . . ?
C017 C011 C016 119.7(4) . . ?
C017 C011 H011 120.1 . . ?
C016 C011 H011 120.1 . . ?
C019 C012 C00P 116.3(3) . . ?
C019 C012 H01A 108.2 . . ?
C00P C012 H01A 108.2 . . ?
C019 C012 H01B 108.2 . . ?
C00P C012 H01B 108.2 . . ?
H01A C012 H01B 107.4 . . ?
C00S C013 H01C 109.5 . . ?
C00S C013 H01D 109.5 . . ?
H01C C013 H01D 109.5 . . ?
C00S C013 H01E 109.5 . . ?
H01C C013 H01E 109.5 . . ?
H01D C013 H01E 109.5 . . ?
C00X C014 H01F 109.5 . . ?
C00X C014 H01G 109.5 . . ?
H01F C014 H01G 109.5 . . ?
C00X C014 H01H 109.5 . . ?
H01F C014 H01H 109.5 . . ?
H01G C014 H01H 109.5 . . ?
C018 C015 C00Y 121.4(3) . . ?
C018 C015 C00R 118.3(3) . . ?
C00Y C015 C00R 120.3(3) . . ?
C018 C016 C011 120.8(4) . . ?
C018 C016 H016 119.6 . . ?
C011 C016 H016 119.6 . . ?
C011 C017 C00R 121.2(4) . . ?
C011 C017 H017 119.4 . . ?
C00R C017 H017 119.4 . . ?
C016 C018 C015 120.6(4) . . ?
C016 C018 H018 119.7 . . ?
C015 C018 H018 119.7 . . ?
C012 C019 H01I 109.5 . . ?
C012 C019 H01J 109.5 . . ?
H01I C019 H01J 109.5 . . ?
C012 C019 H01K 109.5 . . ?
H01I C019 H01K 109.5 . . ?
H01J C019 H01K 109.5 . . ?
C52A C51A H51A 109.5 . . ?
C52A C51A H51B 109.5 . . ?
H51A C51A H51B 109.5 . . ?
C52A C51A H51C 109.5 . . ?
H51A C51A H51C 109.5 . . ?
H51B C51A H51C 109.5 . . ?
C99 C52A C51A 110.8(11) . . ?
C99 C52A H52A 109.5 . . ?
C51A C52A H52A 109.5 . . ?
C99 C52A H52B 109.5 . . ?
C51A C52A H52B 109.5 . . ?
H52A C52A H52B 108.1 . . ?
C54A C53A C99 128.6(8) . . ?
C54A C53A H53A 105.2 . . ?
C99 C53A H53A 105.2 . . ?
C54A C53A H53B 105.2 . . ?
C99 C53A H53B 105.2 . . ?
H53A C53A H53B 105.9 . . ?
C53A C54A H54A 109.5 . . ?
C53A C54A H54B 109.5 . . ?
H54A C54A H54B 109.5 . . ?
C53A C54A H54C 109.5 . . ?
H54A C54A H54C 109.5 . . ?
H54B C54A H54C 109.5 . . ?
C52B C51B H51D 109.5 . . ?
C52B C51B H51E 109.5 . . ?
H51D C51B H51E 109.5 . . ?
C52B C51B H51F 109.5 . . ?
H51D C51B H51F 109.5 . . ?
H51E C51B H51F 109.5 . . ?
C51B C52B C99 116.1(6) . . ?
C51B C52B H52C 108.3 . . ?
C99 C52B H52C 108.3 . . ?
C51B C52B H52D 108.3 . . ?
C99 C52B H52D 108.3 . . ?
H52C C52B H52D 107.4 . . ?
C54B C53B C99 124.3(5) . . ?
C54B C53B H53D 106.2 . . ?
C99 C53B H53D 106.3 . . ?
C54B C53B H53C 106.3 . . ?
C99 C53B H53C 106.3 . . ?
H53D C53B H53C 106.4 . . ?
C53B C54B H54D 109.5 . . ?
C53B C54B H54E 109.5 . . ?
H54D C54B H54E 109.5 . . ?
C53B C54B H54F 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 109.5 . . ?
C62A C61A H61A 109.5 . . ?
C62A C61A H61B 109.5 . . ?
H61A C61A H61B 109.5 . . ?
C62A C61A H61C 109.5 . . ?
H61A C61A H61C 109.5 . . ?
H61B C61A H61C 109.5 . . ?
C61A C62A C98 111.2(11) . . ?
C61A C62A H62A 109.4 . . ?
C98 C62A H62A 109.4 . . ?
C61A C62A H62B 109.4 . . ?
C98 C62A H62B 109.4 . . ?
H62A C62A H62B 108.0 . . ?
C98 C63A C64A 110.3(15) . . ?
C98 C63A H63A 109.6 . . ?
C64A C63A H63A 109.6 . . ?
C98 C63A H63B 109.6 . . ?
C64A C63A H63B 109.6 . . ?
H63A C63A H63B 108.1 . . ?
C63A C64A H64A 109.5 . . ?
C63A C64A H64B 109.5 . . ?
H64A C64A H64B 109.5 . . ?
C63A C64A H64C 109.5 . . ?
H64A C64A H64C 109.5 . . ?
H64B C64A H64C 109.5 . . ?
C62B C61B H61D 109.5 . . ?
C62B C61B H61E 109.5 . . ?
H61D C61B H61E 109.5 . . ?
C62B C61B H61F 109.5 . . ?
H61D C61B H61F 109.5 . . ?
H61E C61B H61F 109.5 . . ?
C61B C62B C98 116.1(5) . . ?
C61B C62B H62D 108.3 . . ?
C98 C62B H62D 108.3 . . ?
C61B C62B H62C 108.3 . . ?
C98 C62B H62C 108.3 . . ?
H62D C62B H62C 107.4 . . ?
C64B C63B C98 117.4(6) . . ?
C64B C63B H63C 107.9 . . ?
C98 C63B H63C 107.9 . . ?
C64B C63B H63D 107.9 . . ?
C98 C63B H63D 107.9 . . ?
H63C C63B H63D 107.2 . . ?
C63B C64B H64D 109.5 . . ?
C63B C64B H64E 109.5 . . ?
H64D C64B H64E 109.5 . . ?
C63B C64B H64F 109.5 . . ?
H64D C64B H64F 109.5 . . ?
H64E C64B H64F 109.5 . . ?

#

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C00C C1 N006 C00B -2.3(3) . . . . ?
Cl03 C1 N006 C00B 177.0(2) . . . . ?
C00C C1 N006 C00D 172.5(2) . . . . ?
Cl03 C1 N006 C00D -8.2(4) . . . . ?
C00B N005 C007 C00N -74.2(4) . . . . ?
C00C N005 C007 C00N 107.1(3) . . . . ?
C00B N005 C007 C00J 110.4(3) . . . . ?
C00C N005 C007 C00J -68.4(3) . . . . ?
C1 N006 C00B N005 0.6(3) . . . . ?
C00D N006 C00B N005 -173.8(2) . . . . ?
C1 N006 C00B Pd01 179.99(19) . . . . ?
C00D N006 C00B Pd01 5.7(4) . . . . ?
C00C N005 C00B N006 1.3(3) . . . . ?
C007 N005 C00B N006 -177.5(2) . . . . ?
C00C N005 C00B Pd01 -178.12(19) . . . . ?
C007 N005 C00B Pd01 3.0(4) . . . . ?
N006 C1 C00C N005 3.0(3) . . . . ?
Cl03 C1 C00C N005 -176.3(2) . . . . ?
N006 C1 C00C Cl04 -172.8(2) . . . . ?
Cl03 C1 C00C Cl04 8.0(4) . . . . ?
C00B N005 C00C C1 -2.8(3) . . . . ?
C007 N005 C00C C1 176.2(2) . . . . ?
C00B N005 C00C Cl04 173.2(2) . . . . ?
C007 N005 C00C Cl04 -7.8(4) . . . . ?
C00F C3 C00D C2 -0.5(4) . . . . ?
C99 C3 C00D C2 178.6(3) . . . . ?
C00F C3 C00D N006 -176.7(3) . . . . ?
C99 C3 C00D N006 2.4(4) . . . . ?
C00E C2 C00D C3 -0.8(4) . . . . ?
C00P C2 C00D C3 178.9(3) . . . . ?
C00E C2 C00D N006 175.5(3) . . . . ?
C00P C2 C00D N006 -4.8(4) . . . . ?
C00B N006 C00D C3 -73.8(4) . . . . ?
C1 N006 C00D C3 112.5(3) . . . . ?
C00B N006 C00D C2 109.8(3) . . . . ?
C1 N006 C00D C2 -64.0(4) . . . . ?
C00D C2 C00E C00K 1.3(5) . . . . ?
C00P C2 C00E C00K -178.4(3) . . . . ?
C00D C3 C00F C00K 1.2(4) . . . . ?
C99 C3 C00F C00K -177.9(3) . . . . ?
C00D C3 C99 C53A -74.6(5) . . . . ?
C00F C3 C99 C53A 104.5(4) . . . . ?
C00D C3 C99 C52A 153.1(5) . . . . ?
C00F C3 C99 C52A -27.8(5) . . . . ?
C00D C3 C99 C52B 122.1(4) . . . . ?
C00F C3 C99 C52B -58.9(4) . . . . ?
C00D C3 C99 C53B -116.0(3) . . . . ?
C00F C3 C99 C53B 63.0(4) . . . . ?
C00U C00I C00J C007 -1.5(4) . . . . ?
C00U C00I C00J C00Q 177.5(3) . . . . ?
C00N C007 C00J C00I 1.9(4) . . . . ?
N005 C007 C00J C00I 177.0(2) . . . . ?
C00N C007 C00J C00Q -177.1(3) . . . . ?
N005 C007 C00J C00Q -2.0(4) . . . . ?
C3 C00F C00K C00E -0.8(5) . . . . ?
C2 C00E C00K C00F -0.6(5) . . . . ?
Pd01 C00G C00M C00W 53.4(3) . . . . ?
Pd01 C00G C00M C00R -114.7(3) . . . . ?
C00J C007 C00N C00T -1.1(4) . . . . ?
N005 C007 C00N C00T -176.2(3) . . . . ?
C00J C007 C00N C98 -178.7(3) . . . . ?
N005 C007 C00N C98 6.2(4) . . . . ?
C007 C00N C98 C62A -67.4(6) . . . . ?
C00T C00N C98 C62A 115.1(6) . . . . ?
C007 C00N C98 C63B 120.4(4) . . . . ?
C00T C00N C98 C63B -57.1(4) . . . . ?
C007 C00N C98 C63A 150.2(6) . . . . ?
C00T C00N C98 C63A -27.3(7) . . . . ?
C007 C00N C98 C62B -116.5(4) . . . . ?
C00T C00N C98 C62B 66.0(4) . . . . ?
C00E C2 C00P C00X -43.8(4) . . . . ?
C00D C2 C00P C00X 136.5(3) . . . . ?
C00E C2 C00P C012 83.7(4) . . . . ?
C00D C2 C00P C012 -96.0(4) . . . . ?
C00I C00J C00Q C00S -23.7(4) . . . . ?
C007 C00J C00Q C00S 155.3(3) . . . . ?
C00I C00J C00Q C00L 103.8(3) . . . . ?
C007 C00J C00Q C00L -77.3(3) . . . . ?
C00Z C00L C00Q C00S 56.1(4) . . . . ?
C00Z C00L C00Q C00J -72.8(3) . . . . ?
C00W C00M C00R C017 175.2(3) . . . . ?
C00G C00M C00R C017 -16.9(5) . . . . ?
Pd01 C00M C00R C017 -97.1(3) . . . . ?
C00W C00M C00R C015 -2.9(4) . . . . ?
C00G C00M C00R C015 165.0(3) . . . . ?
Pd01 C00M C00R C015 84.8(3) . . . . ?
C00J C00Q C00S C013 -66.0(4) . . . . ?
C00L C00Q C00S C013 165.5(3) . . . . ?
C007 C00N C00T C00U -0.1(5) . . . . ?
C98 C00N C00T C00U 177.6(3) . . . . ?
C00J C00I C00U C00T 0.5(5) . . . . ?
C00N C00T C00U C00I 0.4(5) . . . . ?
C00G C00M C00W C00V -165.3(3) . . . . ?
C00R C00M C00W C00V 3.4(4) . . . . ?
Pd01 C00M C00W C00V -115.6(3) . . . . ?
C00G C00M C00W Pd01 -49.7(2) . . . . ?
C00R C00M C00W Pd01 119.0(3) . . . . ?
C00Y C00V C00W C00M -1.0(5) . . . . ?
C00Y C00V C00W Pd01 -86.2(4) . . . . ?
C2 C00P C00X C014 -165.8(3) . . . . ?
C012 C00P C00X C014 66.8(4) . . . . ?
C00W C00V C00Y C015 -2.0(5) . . . . ?
C2 C00P C012 C019 -62.4(4) . . . . ?
C00X C00P C012 C019 64.6(4) . . . . ?
C00V C00Y C015 C018 -176.7(3) . . . . ?
C00V C00Y C015 C00R 2.4(5) . . . . ?
C017 C00R C015 C018 1.0(5) . . . . ?
C00M C00R C015 C018 179.2(3) . . . . ?
C017 C00R C015 C00Y -178.1(3) . . . . ?
C00M C00R C015 C00Y 0.1(5) . . . . ?
C017 C011 C016 C018 -0.8(6) . . . . ?
C016 C011 C017 C00R 0.2(6) . . . . ?
C015 C00R C017 C011 -0.3(5) . . . . ?
C00M C00R C017 C011 -178.4(3) . . . . ?
C011 C016 C018 C015 1.5(6) . . . . ?
C00Y C015 C018 C016 177.5(4) . . . . ?
C00R C015 C018 C016 -1.6(5) . . . . ?
C53A C99 C52A C51A 71.4(8) . . . . ?
C3 C99 C52A C51A -158.3(6) . . . . ?
C3 C99 C53A C54A -29.6(10) . . . . ?
C52A C99 C53A C54A 101.1(10) . . . . ?
C3 C99 C52B C51B -178.7(6) . . . . ?
C53B C99 C52B C51B 59.8(7) . . . . ?
C3 C99 C53B C54B 45.0(7) . . . . ?
C52B C99 C53B C54B 166.3(6) . . . . ?
C63A C98 C62A C61A 72.0(11) . . . . ?
C00N C98 C62A C61A -68.2(10) . . . . ?
C62A C98 C63A C64A 59.4(12) . . . . ?
C00N C98 C63A C64A -159.0(8) . . . . ?
C63B C98 C62B C61B -176.8(5) . . . . ?
C00N C98 C62B C61B 60.3(6) . . . . ?
C00N C98 C63B C64B -176.2(5) . . . . ?
C62B C98 C63B C64B 61.0(7) . . . . ?

#

_refine_diff_density_max         1.080
_refine_diff_density_min         -1.810
_refine_diff_density_rms         0.108
######### additional information out of the cif_od #######  
_audit_creation_date             2025-01-20
_cell_oxdiff_length_a            13.03883(12)
_cell_oxdiff_length_b            15.09493(17)
_cell_oxdiff_length_c            21.63222(12)
_cell_oxdiff_angle_alpha         90.0105(7)
_cell_oxdiff_angle_beta          95.2569(6)
_cell_oxdiff_angle_gamma         90.0058(8)
_cell_oxdiff_volume              4239.75(7)
_cell_oxdiff_measurement_reflns_used 38543
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -8 8 0.0480
-2 -8 -6 0.0845
2 9 5 0.0553
-1 4 -12 0.0683
-3 -4 -11 0.0970
4 -1 11 0.0518
-5 8 3 0.0792
-5 2 -10 0.0796
2 -6 -11 0.1106
2 2 13 0.0461
5 -7 -2 0.1006
-8 -1 4 0.0757
-6 -2 -9 0.0824
-6 1 11 0.0653
8 0 -8 0.1048
-6 -7 2 0.0559
5 6 -8 0.0726
6 7 -1 0.0607

#

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
0.0196 -7.9926 8.0003 0.2445 0.8900 0.3755
-1.9905 -7.9918 -5.9910 0.1517 0.6904 -0.6509
1.9880 8.9909 4.9910 -0.1822 -0.8017 0.6039
-1.0156 3.9969 -11.9954 -0.1908 -0.5564 -0.7679
-3.0004 -3.9962 -10.9895 0.1158 0.2155 -0.9499
4.0078 -0.9973 10.9905 -0.1820 0.3007 0.8940
-5.0070 7.9858 3.0013 0.5411 -0.8530 0.1397
-5.0079 1.9950 -9.9902 0.3041 -0.4068 -0.8513
1.9993 -5.9893 -10.9949 -0.4096 0.5059 -0.7684
2.0060 1.9971 12.9908 0.0538 -0.0113 0.9995
5.0062 -6.9871 -2.0022 -0.5274 0.7650 -0.0527
-7.9894 -1.0071 4.0089 0.9645 0.0004 -0.1066
-5.9999 -2.0016 -8.9875 0.4685 -0.0150 -0.9088
-5.9884 0.9911 11.0024 0.8856 -0.0808 0.4909
7.9878 0.0090 -8.0067 -1.0445 0.0526 -0.1813
-5.9827 -6.9982 2.0101 0.7540 0.6111 -0.2722
4.9801 5.9995 -8.0057 -0.7698 -0.5996 -0.1940
5.9835 6.9980 -1.0105 -0.7319 -0.5995 0.3392

#

_oxdiff_exptl_absorpt_empirical_full_min 0.841
_oxdiff_exptl_absorpt_empirical_full_max 1.225
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_diffrn_ambient_environment      N~2~
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_type            HyPix
_diffrn_reflns_av_sigmaI/netI    0.0666
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1084856000
_diffrn_orient_matrix_UB_12      -0.0086162000
_diffrn_orient_matrix_UB_13      0.0222184000
_diffrn_orient_matrix_UB_21      0.0183506000
_diffrn_orient_matrix_UB_22      -0.0996726000
_diffrn_orient_matrix_UB_23      0.0116212000
_diffrn_orient_matrix_UB_31      0.0444117000
_diffrn_orient_matrix_UB_32      0.0201721000
_diffrn_orient_matrix_UB_33      0.0669769000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    147.00 178.00   0.50    0.23    --  105.91 125.00 120.00   62
  2  ω    129.00 155.00   0.50    0.23    --  105.91 111.00 131.00   52
  3  ω     97.00 135.00   0.50    0.23    --  105.91 125.00 120.00   76
  4  ω    142.00 168.00   0.50    0.23    --  105.91 125.00 -30.00   52
  5  ω     97.00 123.00   0.50    0.23    --  105.91 125.00 -30.00   52
  6  ω     95.00 177.00   0.50    0.23    --  105.91  15.00-120.00  164
  7  ω     77.00 106.00   0.50    0.23    --  105.91 -94.00-150.00   58
  8  ω     42.00 119.00   0.50    0.23    --  105.91-134.00-143.76  154
  9  ω     85.00 130.00   0.50    0.23    --  105.91-151.00 -67.19   90
 10  ω     52.00  81.00   0.50    0.23    --  105.91-151.00 -67.19   58
 11  ω     62.00  99.00   0.50    0.23    --  105.91-125.00   0.00   74
 12  ω     66.00 108.00   0.50    0.23    --  105.91-111.00  38.00   84
 13  ω     38.00  71.00   0.50    0.23    --  105.91-125.00 150.00   66
 14  ω     84.00 112.00   0.50    0.23    --  105.91-125.00 150.00   56
 15  ω     35.00 105.00   0.50    0.23    --  105.91-101.00  82.77  140
 16  ω     35.00  94.00   0.50    0.06    --   47.28-125.00 120.00  118
 17  ω     32.00  57.00   0.50    0.06    --   47.28-111.00  38.00   50
 18  ω     54.00 105.00   0.50    0.23    --  105.91 -94.00 -90.00  102
 19  ω     68.00 106.00   0.50    0.23    --  105.91 -94.00 -30.00   76
 20  ω     34.00  65.00   0.50    0.23    --  105.91 -61.00   0.00   62
 21  ω     39.00  65.00   0.50    0.23    --  105.91 -61.00 120.00   52
 22  ω     42.00  68.00   0.50    0.23    --  105.91 -61.00  90.00   52
 23  ω     33.00  74.00   0.50    0.23    --  105.91 -61.00 -90.00   82
 24  ω     35.00  72.00   0.50    0.23    --  105.91 -61.00-120.00   74
 25  ω    -62.00  24.00   0.50    0.06    --  -47.28  57.00  30.00  172
 26  ω    -22.00  27.00   0.50    0.06    --  -47.28  19.00 -30.00   98
 27  ω    -22.00  28.00   0.50    0.06    --  -47.28  19.00-150.00  100
 28  ω    -78.00 -52.00   0.50    0.23    --  -91.75 125.00  30.00   52
 29  ω    -44.00 -19.00   0.50    0.23    --  -91.75 125.00  30.00   50
 30  ω    -70.00  -2.00   0.50    0.06    --  -47.28 111.00 131.00  136
 31  ω    -81.00 -55.00   0.50    0.23    --  -91.75 111.00 131.00   52
 32  ω    -65.00 -33.00   0.50    0.23    --  -91.75  61.00  90.00   64
 33  ω    -47.00 -20.00   0.50    0.23    --  -91.75  45.00 120.00   54
 34  ω    -46.00 -21.00   0.50    0.23    --  -91.75  45.00  30.00   50
 35  ω    -48.00 -20.00   0.50    0.23    --  -91.75  45.00 150.00   56
 36  ω    -48.00 -23.00   0.50    0.23    --  -91.75  45.00   0.00   50
 37  ω    -46.00 -20.00   0.50    0.23    --  -91.75  45.00 -30.00   52
 38  ω    -47.00 -21.00   0.50    0.23    --  -91.75  45.00 -90.00   52
 39  ω    -48.00 -22.00   0.50    0.23    --  -91.75  45.00-120.00   52
 40  ω    -48.00 -23.00   0.50    0.23    --  -91.75  45.00-180.00   50
 41  ω   -119.00 -30.00   0.50    0.06    --  -47.28 -77.00 -30.00  178
 42  ω   -155.00 -81.00   0.50    0.23    --  -91.75 -61.00 -60.00  148
 43  ω   -140.00-105.00   0.50    0.23    --  -91.75 -45.00 -60.00   70
 44  ω   -162.00-111.00   0.50    0.23    --  -91.75 -15.00 -30.00  102
 45  ω   -166.00-124.00   0.50    0.23    --  -91.75 -15.00  90.00   84
 46  ω   -107.00 -78.00   0.50    0.23    --  -91.75 -15.00  90.00   58
 47  ω   -137.00 -83.00   0.50    0.23    --  -91.75-111.00  38.00  108
 48  ω   -116.00 -74.00   0.50    0.06    --  -47.28-125.00 120.00   84
 49  ω   -118.00 -76.00   0.50    0.06    --  -47.28-125.00-120.00   84
;
_diffrn_oxdiff_digest_frames     
;
014b54b143e889043745f5c57694a29cbb03962c47b
;
_diffrn_oxdiff_digest_hkl        
;
019b2a1e17c3afbeb403b4c17de39a93bf4060
;
_reflns_odcompleteness_completeness 99.99
_reflns_odcompleteness_theta     66.97
_reflns_odcompleteness_iscentric 1
_chemical_oxdiff_formula         PdC46H59BrCl2N2








_exptl_crystal_recrystallization_method 
'Single crystals (yellow blocks) of suitable quality for X-ray diffraction analysis were grown by slow evaporation of a saturated solution of the complex in pentane at 5 °C.'
