# Supplementary Information (SI) for Organic & Biomolecular Chemistry.
# This journal is © The Royal Society of Chemistry 2025

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_sb_ja_61
_database_code_depnum_ccdc_archive 'CCDC 2495048'
loop_
_audit_author_name
_audit_author_address
'Jakir Ahmed'
;IISER Kolkata
India
;
_audit_update_record             
;
2025-10-13 deposited with the CCDC.	2025-12-23 downloaded from the CCDC.
;
_audit_creation_date             2025-10-13
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        SB_JA_61
_chemical_formula_moiety         '0.5(Br4 Pd0.999), C19 H42 N'
_chemical_formula_sum            'C19 H42 Br2 N Pd0.50'
_chemical_formula_weight         497.55
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.8718(10)
_cell_length_b                   13.5374(15)
_cell_length_c                   19.143(2)
_cell_angle_alpha                84.934(4)
_cell_angle_beta                 82.326(4)
_cell_angle_gamma                88.275(4)
_cell_volume                     2269.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9907
_cell_measurement_temperature    101.00
_cell_measurement_theta_max      29.113
_cell_measurement_theta_min      2.680
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.956
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.5311
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0906 before and 0.0698 after correction.
The Ratio of minimum to maximum transmission is 0.7120.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1024
_exptl_crystal_preparation       'Dissolved in DCM'
_exptl_crystal_recrystallization_method 'Slow evaporation'
_exptl_crystal_size_max          0.8
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0711
_diffrn_reflns_av_unetI/netI     0.0492
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            57238
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.023
_diffrn_reflns_theta_max         25.023
_diffrn_reflns_theta_min         1.929
_diffrn_ambient_temperature      101.00
_diffrn_detector                 'Bruker APEX2 area detector'
_diffrn_detector_area_resol_mean 7.9
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART APEX2 area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_type              'Incoatec I\ms'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6241
_reflns_number_total             8014
_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       'SAINT V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         2.153
_refine_diff_density_min         -1.165
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         8014
_refine_ls_number_restraints     302
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0484
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0484P)²+15.4257P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1357
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C014 \\sim C015 \\sim C016 \\sim C017 \\sim C018: within 2A with sigma of 0.02
and sigma for terminal atoms of 0.05 within 2A
Uanis(C016) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C018) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C019) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C017) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
Uanis(C01A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
4.a Secondary CH2 refined with riding coordinates:
 C009(H00A,H00B), C00B(H00F,H00G), C00C(H00H,H00I), C00E(H00M,H00N), C00F(H00O,
 H00P), C00H(H00T,H00U), C00I(H00V,H00W), C00J(H00X,H00Y), C00L(H00Z,HB),
 C00M(H00,HC), C00N(H1,HD), C00O(H2,HE), C00P(H3,HF), C00R(H4,HI), C00T(H10,HL),
  C00U(H5,HM), C00V(H11,HN), C00W(H12,HO), C00Y(H13,HR), C00Z(H14,HS),
 C010(H01A,H01B), C011(H01C,H01D), C012(H01E,H01F), C013(H01G,H01H), C014(H01I,
 H01J), C015(H01K,H01L), C016(H01M,H01N), C017(H01O,H01P), C018(H01Q,H01R),
 C019(H01S,H01T)
4.b Idealised Me refined as rotating group:
 C00A(H00C,H00D,H00E), C00D(H00J,H00K,H00L), C00G(H00Q,H00R,H00S), C00K(H7,H,
 HA), C00Q(H8,HG,HH), C00S(H9,HJ,HK), C00X(H6,HP,HQ), C01A(H01U,H01V,H01W)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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
Pd01 Pd -0.500000 0.500000 0.500000 0.0184(2) Uani 1.000(3) 2 d S . . . .
Pd02 Pd 0.000000 1.000000 0.500000 0.0340(2) Uani 1 2 d S . P . .
Br03 Br -0.50719(7) 0.60820(4) 0.39144(3) 0.02723(16) Uani 1 1 d . . . . .
Br04 Br -0.22804(6) 0.52421(4) 0.49300(4) 0.03299(18) Uani 1 1 d . . . . .
Br05 Br -0.27598(8) 1.01888(5) 0.51439(4) 0.0420(2) Uani 1 1 d . . . . .
Br06 Br 0.01376(9) 1.09130(5) 0.38431(4) 0.0446(2) Uani 1 1 d . . . . .
N007 N -0.0452(5) 0.2530(3) 0.6115(2) 0.0191(9) Uani 1 1 d . . . . .
N008 N -0.5280(6) 0.7577(4) 0.6072(3) 0.0343(12) Uani 1 1 d . . . . .
C009 C 0.1109(6) 0.2051(4) 0.6129(3) 0.0227(12) Uani 1 1 d . . . . .
H00A H 0.187969 0.256282 0.596325 0.027 Uiso 1 1 calc R U . . .
H00B H 0.123400 0.153925 0.578604 0.027 Uiso 1 1 calc R U . . .
C00A C -0.0704(6) 0.2770(4) 0.5363(3) 0.0231(12) Uani 1 1 d . . . . .
H00C H 0.010525 0.320276 0.512141 0.035 Uiso 1 1 calc R U . . .
H00D H -0.169120 0.310983 0.534696 0.035 Uiso 1 1 calc R U . . .
H00E H -0.068987 0.215613 0.512655 0.035 Uiso 1 1 calc R U . . .
C00B C 0.1446(6) 0.1571(4) 0.6842(3) 0.0239(12) Uani 1 1 d . . . . .
H00F H 0.083770 0.096516 0.697170 0.029 Uiso 1 1 calc R U . . .
H00G H 0.116824 0.203552 0.721176 0.029 Uiso 1 1 calc R U . . .
C00C C 0.5290(6) 0.0555(4) 0.7415(3) 0.0242(12) Uani 1 1 d . . . . .
H00H H 0.574067 0.041898 0.693063 0.029 Uiso 1 1 calc R U . . .
H00I H 0.568307 0.119844 0.751307 0.029 Uiso 1 1 calc R U . . .
C00D C -0.1679(6) 0.1849(4) 0.6468(3) 0.0256(12) Uani 1 1 d . . . . .
H00J H -0.158023 0.121698 0.625165 0.038 Uiso 1 1 calc R U . . .
H00K H -0.267590 0.215381 0.641083 0.038 Uiso 1 1 calc R U . . .
H00L H -0.158346 0.173153 0.697308 0.038 Uiso 1 1 calc R U . . .
C00E C 0.3136(6) 0.1306(4) 0.6793(3) 0.0242(12) Uani 1 1 d . . . . .
H00M H 0.371952 0.192578 0.674056 0.029 Uiso 1 1 calc R U . . .
H00N H 0.343684 0.095396 0.636207 0.029 Uiso 1 1 calc R U . . .
C00F C 0.3568(6) 0.0657(4) 0.7432(3) 0.0240(12) Uani 1 1 d . . . . .
H00O H 0.313226 -0.000901 0.743875 0.029 Uiso 1 1 calc R U . . .
H00P H 0.312612 0.095207 0.787055 0.029 Uiso 1 1 calc R U . . .
C00G C -0.0561(7) 0.3476(4) 0.6481(3) 0.0256(12) Uani 1 1 d . . . . .
H00Q H -0.046389 0.332157 0.698292 0.038 Uiso 1 1 calc R U . . .
H00R H -0.154656 0.380354 0.643449 0.038 Uiso 1 1 calc R U . . .
H00S H 0.025830 0.391713 0.626250 0.038 Uiso 1 1 calc R U . . .
C00H C 0.7564(6) -0.0279(4) 0.7902(3) 0.0260(12) Uani 1 1 d . . . . .
H00T H 0.802222 -0.026868 0.740090 0.031 Uiso 1 1 calc R U . . .
H00U H 0.788244 0.032888 0.809053 0.031 Uiso 1 1 calc R U . . .
C00I C 0.8195(6) -0.1172(4) 0.8310(3) 0.0252(12) Uani 1 1 d . . . . .
H00V H 0.786763 -0.178210 0.812716 0.030 Uiso 1 1 calc R U . . .
H00W H 0.775691 -0.117720 0.881328 0.030 Uiso 1 1 calc R U . . .
C00J C 0.5834(6) -0.0247(4) 0.7932(3) 0.0258(12) Uani 1 1 d . . . . .
H00X H 0.548933 -0.089880 0.782383 0.031 Uiso 1 1 calc R U . . .
H00Y H 0.536945 -0.012814 0.841741 0.031 Uiso 1 1 calc R U . . .
C00K C -0.4413(9) 0.7733(5) 0.5354(3) 0.0390(15) Uani 1 1 d . . . . .
H7 H -0.500070 0.817099 0.505131 0.059 Uiso 1 1 calc R U . . .
H H -0.422675 0.709362 0.515180 0.059 Uiso 1 1 calc R U . . .
HA H -0.343864 0.803835 0.538471 0.059 Uiso 1 1 calc R U . . .
C00L C 0.9927(6) -0.1194(4) 0.8261(3) 0.0254(12) Uani 1 1 d . . . . .
H00Z H 1.036296 -0.119983 0.775700 0.031 Uiso 1 1 calc R U . . .
HB H 1.025349 -0.057771 0.843409 0.031 Uiso 1 1 calc R U . . .
C00M C 1.0579(6) -0.2076(4) 0.8676(3) 0.0261(12) Uani 1 1 d . . . . .
H00 H 1.013628 -0.207802 0.917921 0.031 Uiso 1 1 calc R U . . .
HC H 1.027196 -0.269440 0.849770 0.031 Uiso 1 1 calc R U . . .
C00N C 1.2301(6) -0.2074(4) 0.8629(3) 0.0274(13) Uani 1 1 d . . . . .
H1 H 1.260706 -0.144131 0.878705 0.033 Uiso 1 1 calc R U . . .
HD H 1.274099 -0.209802 0.812698 0.033 Uiso 1 1 calc R U . . .
C00O C 1.5441(6) -0.3726(4) 0.9436(3) 0.0257(12) Uani 1 1 d . . . . .
H2 H 1.518119 -0.437073 0.927964 0.031 Uiso 1 1 calc R U . . .
HE H 1.501150 -0.371097 0.993930 0.031 Uiso 1 1 calc R U . . .
C00P C 1.4705(6) -0.2902(4) 0.9006(3) 0.0258(12) Uani 1 1 d . . . . .
H3 H 1.512848 -0.292740 0.850250 0.031 Uiso 1 1 calc R U . . .
HF H 1.499184 -0.225946 0.915568 0.031 Uiso 1 1 calc R U . . .
C00Q C -0.5386(8) 0.8533(4) 0.6417(4) 0.0377(16) Uani 1 1 d . . . . .
H8 H -0.436167 0.875021 0.645983 0.057 Uiso 1 1 calc R U . . .
HG H -0.597358 0.843462 0.688791 0.057 Uiso 1 1 calc R U . . .
HH H -0.589370 0.903945 0.612724 0.057 Uiso 1 1 calc R U . . .
C00R C 1.2976(6) -0.2928(4) 0.9065(3) 0.0265(12) Uani 1 1 d . . . . .
H4 H 1.267908 -0.356238 0.890610 0.032 Uiso 1 1 calc R U . . .
HI H 1.254214 -0.290565 0.956735 0.032 Uiso 1 1 calc R U . . .
C00S C -0.6864(8) 0.7270(5) 0.6012(4) 0.0411(16) Uani 1 1 d . . . . .
H9 H -0.744462 0.717558 0.648454 0.062 Uiso 1 1 calc R U . . .
HJ H -0.682145 0.664629 0.578482 0.062 Uiso 1 1 calc R U . . .
HK H -0.735986 0.778610 0.572576 0.062 Uiso 1 1 calc R U . . .
C00T C -0.4560(8) 0.6766(4) 0.6523(4) 0.0374(16) Uani 1 1 d . . . . .
H10 H -0.465768 0.612575 0.632116 0.045 Uiso 1 1 calc R U . . .
HL H -0.513693 0.671917 0.700406 0.045 Uiso 1 1 calc R U . . .
C00U C 1.7156(7) -0.3662(5) 0.9374(3) 0.0301(13) Uani 1 1 d . . . . .
H5 H 1.757641 -0.365571 0.886808 0.036 Uiso 1 1 calc R U . . .
HM H 1.740834 -0.302226 0.954010 0.036 Uiso 1 1 calc R U . . .
C00V C -0.2893(8) 0.6915(5) 0.6583(4) 0.0426(17) Uani 1 1 d . . . . .
H11 H -0.276592 0.757170 0.675501 0.051 Uiso 1 1 calc R U . . .
HN H -0.228402 0.689561 0.611179 0.051 Uiso 1 1 calc R U . . .
C00W C -0.2332(9) 0.6104(5) 0.7094(4) 0.0446(18) Uani 1 1 d . . . . .
H12 H -0.259631 0.544899 0.695714 0.054 Uiso 1 1 calc R U . . .
HO H -0.285425 0.618111 0.757670 0.054 Uiso 1 1 calc R U . . .
C00X C 1.7935(7) -0.4481(5) 0.9779(4) 0.0353(15) Uani 1 1 d . . . . .
H6 H 1.770758 -0.512039 0.961596 0.053 Uiso 1 1 calc R U . . .
HP H 1.756869 -0.447643 1.028445 0.053 Uiso 1 1 calc R U . . .
HQ H 1.903597 -0.438258 0.969921 0.053 Uiso 1 1 calc R U . . .
C00Y C -0.0617(9) 0.6138(6) 0.7099(4) 0.0472(18) Uani 1 1 d . . . . .
H13 H -0.010059 0.604393 0.661736 0.057 Uiso 1 1 calc R U . . .
HR H -0.035525 0.680301 0.721818 0.057 Uiso 1 1 calc R U . . .
C00Z C -0.0013(9) 0.5361(5) 0.7618(4) 0.0478(19) Uani 1 1 d . . . . .
H14 H -0.043580 0.550585 0.810397 0.057 Uiso 1 1 calc R U . . .
HS H -0.038652 0.470447 0.753637 0.057 Uiso 1 1 calc R U . . .
C010 C 0.1702(10) 0.5302(6) 0.7569(4) 0.055(2) Uani 1 1 d . . . . .
H01A H 0.206473 0.592052 0.772474 0.066 Uiso 1 1 calc R U . . .
H01B H 0.213334 0.526161 0.706805 0.066 Uiso 1 1 calc R U . . .
C011 C 0.4002(10) 0.4407(7) 0.8021(4) 0.063(3) Uani 1 1 d . . . . .
H01C H 0.450785 0.449795 0.752726 0.076 Uiso 1 1 calc R U . . .
H01D H 0.426145 0.498133 0.826600 0.076 Uiso 1 1 calc R U . . .
C012 C 0.2302(10) 0.4423(6) 0.8010(4) 0.060(2) Uani 1 1 d . . . . .
H01E H 0.179087 0.442649 0.850210 0.072 Uiso 1 1 calc R U . . .
H01F H 0.202199 0.380387 0.782352 0.072 Uiso 1 1 calc R U . . .
C013 C 0.4644(11) 0.3487(7) 0.8372(5) 0.073(3) Uani 1 1 d . . . . .
H01G H 0.441240 0.291386 0.811924 0.087 Uiso 1 1 calc R U . . .
H01H H 0.412144 0.338520 0.886249 0.087 Uiso 1 1 calc R U . . .
C014 C 0.6343(11) 0.3492(8) 0.8397(4) 0.077(3) Uani 1 1 d . U . . .
H01I H 0.686570 0.358221 0.790550 0.093 Uiso 1 1 calc R U . . .
H01J H 0.657628 0.407279 0.864129 0.093 Uiso 1 1 calc R U . . .
C015 C 0.6995(11) 0.2573(7) 0.8761(5) 0.078(3) Uani 1 1 d . U . . .
H01K H 0.679890 0.199444 0.850635 0.094 Uiso 1 1 calc R U . . .
H01L H 0.645235 0.246907 0.924760 0.094 Uiso 1 1 calc R U . . .
C016 C 0.8696(11) 0.2612(8) 0.8801(4) 0.076(3) Uani 1 1 d . U . . .
H01M H 0.924122 0.270755 0.831439 0.091 Uiso 1 1 calc R U . . .
H01N H 0.889504 0.319358 0.905176 0.091 Uiso 1 1 calc R U . . .
C017 C 1.1046(11) 0.1753(8) 0.9224(4) 0.079(3) Uani 1 1 d . U . . .
H01O H 1.160102 0.186779 0.874072 0.095 Uiso 1 1 calc R U . . .
H01P H 1.121635 0.232920 0.948654 0.095 Uiso 1 1 calc R U . . .
C018 C 1.1695(12) 0.0819(7) 0.9592(5) 0.080(3) Uani 1 1 d . U . . .
H01Q H 1.152629 0.024131 0.933058 0.096 Uiso 1 1 calc R U . . .
H01R H 1.114546 0.070412 1.007647 0.096 Uiso 1 1 calc R U . . .
C019 C 0.9334(12) 0.1685(7) 0.9176(5) 0.078(3) Uani 1 1 d . U . . .
H01S H 0.916173 0.110402 0.891890 0.094 Uiso 1 1 calc R U . . .
H01T H 0.877719 0.157946 0.965965 0.094 Uiso 1 1 calc R U . . .
C01A C 1.3397(12) 0.0895(9) 0.9635(5) 0.092(4) Uani 1 1 d . U . . .
H01U H 1.394255 0.103045 0.915735 0.138 Uiso 1 1 calc R U . . .
H01V H 1.377494 0.026860 0.985047 0.138 Uiso 1 1 calc R U . . .
H01W H 1.356260 0.143477 0.992320 0.138 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd01 Br03 2.4413(6) . ?
Pd01 Br03 2.4413(6) 2_466 ?
Pd01 Br04 2.4290(6) . ?
Pd01 Br04 2.4290(6) 2_466 ?
Pd02 Br05 2.4353(8) . ?
Pd02 Br05 2.4353(8) 2_576 ?
Pd02 Br06 2.4290(7) . ?
Pd02 Br06 2.4291(7) 2_576 ?
N007 C009 1.513(7) . ?
N007 C00A 1.493(7) . ?
N007 C00D 1.498(7) . ?
N007 C00G 1.507(7) . ?
N008 C00K 1.485(9) . ?
N008 C00Q 1.498(7) . ?
N008 C00S 1.499(9) . ?
N008 C00T 1.515(7) . ?
C009 H00A 0.9900 . ?
C009 H00B 0.9900 . ?
C009 C00B 1.522(8) . ?
C00A H00C 0.9800 . ?
C00A H00D 0.9800 . ?
C00A H00E 0.9800 . ?
C00B H00F 0.9900 . ?
C00B H00G 0.9900 . ?
C00B C00E 1.524(8) . ?
C00C H00H 0.9900 . ?
C00C H00I 0.9900 . ?
C00C C00F 1.526(7) . ?
C00C C00J 1.516(8) . ?
C00D H00J 0.9800 . ?
C00D H00K 0.9800 . ?
C00D H00L 0.9800 . ?
C00E H00M 0.9900 . ?
C00E H00N 0.9900 . ?
C00E C00F 1.526(8) . ?
C00F H00O 0.9900 . ?
C00F H00P 0.9900 . ?
C00G H00Q 0.9800 . ?
C00G H00R 0.9800 . ?
C00G H00S 0.9800 . ?
C00H H00T 0.9900 . ?
C00H H00U 0.9900 . ?
C00H C00I 1.515(8) . ?
C00H C00J 1.527(8) . ?
C00I H00V 0.9900 . ?
C00I H00W 0.9900 . ?
C00I C00L 1.526(8) . ?
C00J H00X 0.9900 . ?
C00J H00Y 0.9900 . ?
C00K H7 0.9800 . ?
C00K H 0.9800 . ?
C00K HA 0.9800 . ?
C00L H00Z 0.9900 . ?
C00L HB 0.9900 . ?
C00L C00M 1.519(8) . ?
C00M H00 0.9900 . ?
C00M HC 0.9900 . ?
C00M C00N 1.519(8) . ?
C00N H1 0.9900 . ?
C00N HD 0.9900 . ?
C00N C00R 1.521(8) . ?
C00O H2 0.9900 . ?
C00O HE 0.9900 . ?
C00O C00P 1.512(8) . ?
C00O C00U 1.514(8) . ?
C00P H3 0.9900 . ?
C00P HF 0.9900 . ?
C00P C00R 1.524(8) . ?
C00Q H8 0.9800 . ?
C00Q HG 0.9800 . ?
C00Q HH 0.9800 . ?
C00R H4 0.9900 . ?
C00R HI 0.9900 . ?
C00S H9 0.9800 . ?
C00S HJ 0.9800 . ?
C00S HK 0.9800 . ?
C00T H10 0.9900 . ?
C00T HL 0.9900 . ?
C00T C00V 1.519(10) . ?
C00U H5 0.9900 . ?
C00U HM 0.9900 . ?
C00U C00X 1.501(8) . ?
C00V H11 0.9900 . ?
C00V HN 0.9900 . ?
C00V C00W 1.522(9) . ?
C00W H12 0.9900 . ?
C00W HO 0.9900 . ?
C00W C00Y 1.525(10) . ?
C00X H6 0.9800 . ?
C00X HP 0.9800 . ?
C00X HQ 0.9800 . ?
C00Y H13 0.9900 . ?
C00Y HR 0.9900 . ?
C00Y C00Z 1.518(9) . ?
C00Z H14 0.9900 . ?
C00Z HS 0.9900 . ?
C00Z C010 1.511(11) . ?
C010 H01A 0.9900 . ?
C010 H01B 0.9900 . ?
C010 C012 1.522(10) . ?
C011 H01C 0.9900 . ?
C011 H01D 0.9900 . ?
C011 C012 1.511(12) . ?
C011 C013 1.497(11) . ?
C012 H01E 0.9900 . ?
C012 H01F 0.9900 . ?
C013 H01G 0.9900 . ?
C013 H01H 0.9900 . ?
C013 C014 1.515(13) . ?
C014 H01I 0.9900 . ?
C014 H01J 0.9900 . ?
C014 C015 1.510(11) . ?
C015 H01K 0.9900 . ?
C015 H01L 0.9900 . ?
C015 C016 1.524(13) . ?
C016 H01M 0.9900 . ?
C016 H01N 0.9900 . ?
C016 C019 1.522(11) . ?
C017 H01O 0.9900 . ?
C017 H01P 0.9900 . ?
C017 C018 1.528(12) . ?
C017 C019 1.540(14) . ?
C018 H01Q 0.9900 . ?
C018 H01R 0.9900 . ?
C018 C01A 1.529(14) . ?
C019 H01S 0.9900 . ?
C019 H01T 0.9900 . ?
C01A H01U 0.9800 . ?
C01A H01V 0.9800 . ?
C01A H01W 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
Br03 Pd01 Br03 180.0 2_466 . ?
Br04 Pd01 Br03 90.34(2) 2_466 2_466 ?
Br04 Pd01 Br03 89.66(2) 2_466 . ?
Br04 Pd01 Br03 89.66(2) . 2_466 ?
Br04 Pd01 Br03 90.34(2) . . ?
Br04 Pd01 Br04 180.0 2_466 . ?
Br05 Pd02 Br05 180.0 2_576 . ?
Br06 Pd02 Br05 89.75(3) . . ?
Br06 Pd02 Br05 90.25(3) . 2_576 ?
Br06 Pd02 Br05 90.25(3) 2_576 . ?
Br06 Pd02 Br05 89.75(3) 2_576 2_576 ?
Br06 Pd02 Br06 180.00(4) . 2_576 ?
C00A N007 C009 108.7(4) . . ?
C00A N007 C00D 108.5(4) . . ?
C00A N007 C00G 108.8(4) . . ?
C00D N007 C009 111.5(4) . . ?
C00D N007 C00G 108.9(4) . . ?
C00G N007 C009 110.4(4) . . ?
C00K N008 C00Q 109.3(5) . . ?
C00K N008 C00S 109.2(5) . . ?
C00K N008 C00T 111.6(5) . . ?
C00Q N008 C00S 108.0(5) . . ?
C00Q N008 C00T 110.8(5) . . ?
C00S N008 C00T 107.8(5) . . ?
N007 C009 H00A 108.3 . . ?
N007 C009 H00B 108.3 . . ?
N007 C009 C00B 116.1(5) . . ?
H00A C009 H00B 107.4 . . ?
C00B C009 H00A 108.3 . . ?
C00B C009 H00B 108.3 . . ?
N007 C00A H00C 109.5 . . ?
N007 C00A H00D 109.5 . . ?
N007 C00A H00E 109.5 . . ?
H00C C00A H00D 109.5 . . ?
H00C C00A H00E 109.5 . . ?
H00D C00A H00E 109.5 . . ?
C009 C00B H00F 109.9 . . ?
C009 C00B H00G 109.9 . . ?
C009 C00B C00E 108.9(5) . . ?
H00F C00B H00G 108.3 . . ?
C00E C00B H00F 109.9 . . ?
C00E C00B H00G 109.9 . . ?
H00H C00C H00I 107.5 . . ?
C00F C00C H00H 108.4 . . ?
C00F C00C H00I 108.4 . . ?
C00J C00C H00H 108.4 . . ?
C00J C00C H00I 108.4 . . ?
C00J C00C C00F 115.5(5) . . ?
N007 C00D H00J 109.5 . . ?
N007 C00D H00K 109.5 . . ?
N007 C00D H00L 109.5 . . ?
H00J C00D H00K 109.5 . . ?
H00J C00D H00L 109.5 . . ?
H00K C00D H00L 109.5 . . ?
C00B C00E H00M 108.8 . . ?
C00B C00E H00N 108.8 . . ?
C00B C00E C00F 113.8(5) . . ?
H00M C00E H00N 107.7 . . ?
C00F C00E H00M 108.8 . . ?
C00F C00E H00N 108.8 . . ?
C00C C00F H00O 109.3 . . ?
C00C C00F H00P 109.3 . . ?
C00E C00F C00C 111.7(5) . . ?
C00E C00F H00O 109.3 . . ?
C00E C00F H00P 109.3 . . ?
H00O C00F H00P 107.9 . . ?
N007 C00G H00Q 109.5 . . ?
N007 C00G H00R 109.5 . . ?
N007 C00G H00S 109.5 . . ?
H00Q C00G H00R 109.5 . . ?
H00Q C00G H00S 109.5 . . ?
H00R C00G H00S 109.5 . . ?
H00T C00H H00U 107.6 . . ?
C00I C00H H00T 108.6 . . ?
C00I C00H H00U 108.6 . . ?
C00I C00H C00J 114.8(5) . . ?
C00J C00H H00T 108.6 . . ?
C00J C00H H00U 108.6 . . ?
C00H C00I H00V 108.8 . . ?
C00H C00I H00W 108.8 . . ?
C00H C00I C00L 113.7(5) . . ?
H00V C00I H00W 107.7 . . ?
C00L C00I H00V 108.8 . . ?
C00L C00I H00W 108.8 . . ?
C00C C00J C00H 112.4(5) . . ?
C00C C00J H00X 109.1 . . ?
C00C C00J H00Y 109.1 . . ?
C00H C00J H00X 109.1 . . ?
C00H C00J H00Y 109.1 . . ?
H00X C00J H00Y 107.9 . . ?
N008 C00K H7 109.5 . . ?
N008 C00K H 109.5 . . ?
N008 C00K HA 109.5 . . ?
H7 C00K H 109.5 . . ?
H7 C00K HA 109.5 . . ?
H C00K HA 109.5 . . ?
C00I C00L H00Z 108.7 . . ?
C00I C00L HB 108.7 . . ?
H00Z C00L HB 107.6 . . ?
C00M C00L C00I 114.4(5) . . ?
C00M C00L H00Z 108.7 . . ?
C00M C00L HB 108.7 . . ?
C00L C00M H00 108.9 . . ?
C00L C00M HC 108.9 . . ?
H00 C00M HC 107.7 . . ?
C00N C00M C00L 113.4(5) . . ?
C00N C00M H00 108.9 . . ?
C00N C00M HC 108.9 . . ?
C00M C00N H1 108.7 . . ?
C00M C00N HD 108.7 . . ?
C00M C00N C00R 114.4(5) . . ?
H1 C00N HD 107.6 . . ?
C00R C00N H1 108.7 . . ?
C00R C00N HD 108.7 . . ?
H2 C00O HE 107.7 . . ?
C00P C00O H2 108.8 . . ?
C00P C00O HE 108.8 . . ?
C00P C00O C00U 113.8(5) . . ?
C00U C00O H2 108.8 . . ?
C00U C00O HE 108.8 . . ?
C00O C00P H3 108.4 . . ?
C00O C00P HF 108.4 . . ?
C00O C00P C00R 115.5(5) . . ?
H3 C00P HF 107.5 . . ?
C00R C00P H3 108.4 . . ?
C00R C00P HF 108.4 . . ?
N008 C00Q H8 109.5 . . ?
N008 C00Q HG 109.5 . . ?
N008 C00Q HH 109.5 . . ?
H8 C00Q HG 109.5 . . ?
H8 C00Q HH 109.5 . . ?
HG C00Q HH 109.5 . . ?
C00N C00R C00P 113.0(5) . . ?
C00N C00R H4 109.0 . . ?
C00N C00R HI 109.0 . . ?
C00P C00R H4 109.0 . . ?
C00P C00R HI 109.0 . . ?
H4 C00R HI 107.8 . . ?
N008 C00S H9 109.5 . . ?
N008 C00S HJ 109.5 . . ?
N008 C00S HK 109.5 . . ?
H9 C00S HJ 109.5 . . ?
H9 C00S HK 109.5 . . ?
HJ C00S HK 109.5 . . ?
N008 C00T H10 108.6 . . ?
N008 C00T HL 108.6 . . ?
N008 C00T C00V 114.7(6) . . ?
H10 C00T HL 107.6 . . ?
C00V C00T H10 108.6 . . ?
C00V C00T HL 108.6 . . ?
C00O C00U H5 108.4 . . ?
C00O C00U HM 108.4 . . ?
H5 C00U HM 107.5 . . ?
C00X C00U C00O 115.5(5) . . ?
C00X C00U H5 108.4 . . ?
C00X C00U HM 108.4 . . ?
C00T C00V H11 109.7 . . ?
C00T C00V HN 109.7 . . ?
C00T C00V C00W 110.0(6) . . ?
H11 C00V HN 108.2 . . ?
C00W C00V H11 109.7 . . ?
C00W C00V HN 109.7 . . ?
C00V C00W H12 109.2 . . ?
C00V C00W HO 109.2 . . ?
C00V C00W C00Y 112.0(7) . . ?
H12 C00W HO 107.9 . . ?
C00Y C00W H12 109.2 . . ?
C00Y C00W HO 109.2 . . ?
C00U C00X H6 109.5 . . ?
C00U C00X HP 109.5 . . ?
C00U C00X HQ 109.5 . . ?
H6 C00X HP 109.5 . . ?
H6 C00X HQ 109.5 . . ?
HP C00X HQ 109.5 . . ?
C00W C00Y H13 108.8 . . ?
C00W C00Y HR 108.8 . . ?
H13 C00Y HR 107.7 . . ?
C00Z C00Y C00W 113.8(7) . . ?
C00Z C00Y H13 108.8 . . ?
C00Z C00Y HR 108.8 . . ?
C00Y C00Z H14 108.6 . . ?
C00Y C00Z HS 108.6 . . ?
H14 C00Z HS 107.6 . . ?
C010 C00Z C00Y 114.6(7) . . ?
C010 C00Z H14 108.6 . . ?
C010 C00Z HS 108.6 . . ?
C00Z C010 H01A 108.7 . . ?
C00Z C010 H01B 108.7 . . ?
C00Z C010 C012 114.1(8) . . ?
H01A C010 H01B 107.6 . . ?
C012 C010 H01A 108.7 . . ?
C012 C010 H01B 108.7 . . ?
H01C C011 H01D 107.4 . . ?
C012 C011 H01C 108.4 . . ?
C012 C011 H01D 108.4 . . ?
C013 C011 H01C 108.4 . . ?
C013 C011 H01D 108.4 . . ?
C013 C011 C012 115.6(9) . . ?
C010 C012 H01E 108.6 . . ?
C010 C012 H01F 108.6 . . ?
C011 C012 C010 114.7(8) . . ?
C011 C012 H01E 108.6 . . ?
C011 C012 H01F 108.6 . . ?
H01E C012 H01F 107.6 . . ?
C011 C013 H01G 108.5 . . ?
C011 C013 H01H 108.5 . . ?
C011 C013 C014 115.0(9) . . ?
H01G C013 H01H 107.5 . . ?
C014 C013 H01G 108.5 . . ?
C014 C013 H01H 108.5 . . ?
C013 C014 H01I 108.5 . . ?
C013 C014 H01J 108.5 . . ?
H01I C014 H01J 107.5 . . ?
C015 C014 C013 115.3(10) . . ?
C015 C014 H01I 108.5 . . ?
C015 C014 H01J 108.5 . . ?
C014 C015 H01K 108.7 . . ?
C014 C015 H01L 108.7 . . ?
C014 C015 C016 114.3(10) . . ?
H01K C015 H01L 107.6 . . ?
C016 C015 H01K 108.7 . . ?
C016 C015 H01L 108.7 . . ?
C015 C016 H01M 108.8 . . ?
C015 C016 H01N 108.8 . . ?
H01M C016 H01N 107.7 . . ?
C019 C016 C015 113.7(10) . . ?
C019 C016 H01M 108.8 . . ?
C019 C016 H01N 108.8 . . ?
H01O C017 H01P 107.8 . . ?
C018 C017 H01O 109.0 . . ?
C018 C017 H01P 109.0 . . ?
C018 C017 C019 112.8(10) . . ?
C019 C017 H01O 109.0 . . ?
C019 C017 H01P 109.0 . . ?
C017 C018 H01Q 109.2 . . ?
C017 C018 H01R 109.2 . . ?
C017 C018 C01A 112.3(10) . . ?
H01Q C018 H01R 107.9 . . ?
C01A C018 H01Q 109.2 . . ?
C01A C018 H01R 109.2 . . ?
C016 C019 C017 112.7(10) . . ?
C016 C019 H01S 109.1 . . ?
C016 C019 H01T 109.1 . . ?
C017 C019 H01S 109.1 . . ?
C017 C019 H01T 109.1 . . ?
H01S C019 H01T 107.8 . . ?
C018 C01A H01U 109.5 . . ?
C018 C01A H01V 109.5 . . ?
C018 C01A H01W 109.5 . . ?
H01U C01A H01V 109.5 . . ?
H01U C01A H01W 109.5 . . ?
H01V C01A H01W 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
N007 C009 C00B C00E -169.4(4) . . . . ?
N008 C00T C00V C00W 175.4(5) . . . . ?
C009 C00B C00E C00F -169.8(5) . . . . ?
C00A N007 C009 C00B -168.4(4) . . . . ?
C00B C00E C00F C00C -170.6(5) . . . . ?
C00D N007 C009 C00B -48.8(6) . . . . ?
C00F C00C C00J C00H -177.9(5) . . . . ?
C00G N007 C009 C00B 72.4(6) . . . . ?
C00H C00I C00L C00M 179.0(5) . . . . ?
C00I C00H C00J C00C -169.8(5) . . . . ?
C00I C00L C00M C00N -179.1(5) . . . . ?
C00J C00C C00F C00E -167.0(5) . . . . ?
C00J C00H C00I C00L 179.0(5) . . . . ?
C00K N008 C00T C00V 54.7(7) . . . . ?
C00L C00M C00N C00R 177.7(5) . . . . ?
C00M C00N C00R C00P -179.9(5) . . . . ?
C00O C00P C00R C00N 179.3(5) . . . . ?
C00P C00O C00U C00X -178.5(5) . . . . ?
C00Q N008 C00T C00V -67.3(8) . . . . ?
C00S N008 C00T C00V 174.6(6) . . . . ?
C00T C00V C00W C00Y 172.4(6) . . . . ?
C00U C00O C00P C00R -178.8(5) . . . . ?
C00V C00W C00Y C00Z 178.3(6) . . . . ?
C00W C00Y C00Z C010 173.1(6) . . . . ?
C00Y C00Z C010 C012 -171.2(6) . . . . ?
C00Z C010 C012 C011 -174.5(6) . . . . ?
C011 C013 C014 C015 179.0(7) . . . . ?
C012 C011 C013 C014 -178.5(7) . . . . ?
C013 C011 C012 C010 -172.4(6) . . . . ?
C013 C014 C015 C016 -178.0(7) . . . . ?
C014 C015 C016 C019 179.4(7) . . . . ?
C015 C016 C019 C017 -178.7(7) . . . . ?
C018 C017 C019 C016 -179.3(7) . . . . ?
C019 C017 C018 C01A 179.9(7) . . . . ?

_olex2_exptl_crystal_mounting_method 'Standard Crystal mounting'
_olex2_submission_special_instructions 'No special instructions were received'
