# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_RD013
_database_code_depnum_ccdc_archive 'CCDC 1898705'
loop_
_audit_author_name
_audit_author_address
'Katherine Robertson'
;Saint Mary's University
Canada
;
_audit_update_record             
;
2019-02-21 deposited with the CCDC.	2019-04-23 downloaded from the CCDC.
;

#==============================================================================


_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C45 H40 Br N5 Pd, C H2 Cl2'
_chemical_formula_sum            'C46 H42 Br Cl2 N5 Pd'
_chemical_formula_weight         922.05

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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, -z'

_cell_length_a                   10.2398(11)
_cell_length_b                   14.2743(15)
_cell_length_c                   14.7046(16)
_cell_angle_alpha                71.9550(10)
_cell_angle_beta                 88.8390(10)
_cell_angle_gamma                79.4230(10)
_cell_volume                     2007.3(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    125(2)
_cell_measurement_reflns_used    9990
_cell_measurement_theta_min      2.42
_cell_measurement_theta_max      28.69

_exptl_crystal_description       'rough block'
_exptl_crystal_colour            'dark green brown'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_F_000             936
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.275
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.225
_exptl_absorpt_coefficient_mu    1.631
_shelx_estimated_absorpt_T_min   0.663
_shelx_estimated_absorpt_T_max   0.710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6950
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   'SADABS; Bruker 2009'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      125(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            24561
_diffrn_reflns_av_unetI/netI     0.0367
_diffrn_reflns_av_R_equivalents  0.0268
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.458
_diffrn_reflns_theta_max         28.950
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.913
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.913
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             9683
_reflns_number_gt                8077
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_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)+(0.0251P)²+0.8118P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_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         9683
_refine_ls_number_parameters     500
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0276
_refine_ls_wR_factor_ref         0.0631
_refine_ls_wR_factor_gt          0.0592
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.001
_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
Pd1 Pd 0.04953(2) 0.29631(2) 0.23693(2) 0.01387(4) Uani 1 1 d . . . . .
Br1 Br -0.16679(2) 0.29707(2) 0.17036(2) 0.01919(5) Uani 1 1 d . . . . .
Cl1 Cl 0.66282(6) 0.24572(5) 0.94726(5) 0.03896(15) Uani 1 1 d . . . . .
Cl2 Cl 0.94095(7) 0.20716(5) 0.89908(5) 0.04084(16) Uani 1 1 d . . . . .
N1 N -0.03784(16) 0.35767(12) 0.33738(12) 0.0154(3) Uani 1 1 d . . . . .
N2 N 0.09538(16) 0.48596(12) 0.30457(12) 0.0154(3) Uani 1 1 d . . . . .
N3 N 0.21934(16) 0.33635(12) 0.27202(12) 0.0162(4) Uani 1 1 d . . . . .
N4 N 0.14192(17) 0.13627(12) 0.14713(12) 0.0167(4) Uani 1 1 d . . . . .
N5 N 0.20248(17) 0.27700(12) 0.06560(12) 0.0163(4) Uani 1 1 d . . . . .
C1 C -0.1458(2) 0.34305(15) 0.38954(14) 0.0172(4) Uani 1 1 d . . . . .
C2 C -0.1990(2) 0.43013(15) 0.41681(15) 0.0181(4) Uani 1 1 d . . . . .
H2 H -0.275213 0.437998 0.453565 0.022 Uiso 1 1 calc R U . . .
C3 C -0.1202(2) 0.50005(15) 0.38043(14) 0.0167(4) Uani 1 1 d . . . . .
C4 C -0.0149(2) 0.45224(15) 0.33296(14) 0.0163(4) Uani 1 1 d . . . . .
C5 C 0.2052(2) 0.43255(14) 0.28227(14) 0.0158(4) Uani 1 1 d . . . . .
C6 C 0.3338(2) 0.46128(15) 0.27681(14) 0.0177(4) Uani 1 1 d . . . . .
C7 C 0.4220(2) 0.38184(15) 0.26261(14) 0.0186(4) Uani 1 1 d . . . . .
H7 H 0.515086 0.378168 0.255521 0.022 Uiso 1 1 calc R U . . .
C8 C 0.3500(2) 0.30690(15) 0.26042(14) 0.0165(4) Uani 1 1 d . . . . .
C9 C -0.1955(2) 0.24890(15) 0.41535(14) 0.0171(4) Uani 1 1 d . . . . .
C10 C -0.1118(2) 0.15867(16) 0.41846(15) 0.0203(4) Uani 1 1 d . . . . .
H10 H -0.020224 0.157608 0.406133 0.024 Uiso 1 1 calc R U . . .
C11 C -0.1617(2) 0.07104(16) 0.43935(16) 0.0238(5) Uani 1 1 d . . . . .
H11 H -0.104202 0.010204 0.440779 0.029 Uiso 1 1 calc R U . . .
C12 C -0.2945(2) 0.07118(17) 0.45819(16) 0.0254(5) Uani 1 1 d . . . . .
H12 H -0.328556 0.010969 0.471304 0.031 Uiso 1 1 calc R U . . .
C13 C -0.3779(2) 0.15986(17) 0.45786(16) 0.0251(5) Uani 1 1 d . . . . .
H13 H -0.468937 0.160012 0.471635 0.030 Uiso 1 1 calc R U . . .
C14 C -0.3289(2) 0.24783(16) 0.43759(15) 0.0203(4) Uani 1 1 d . . . . .
H14 H -0.386079 0.307888 0.438745 0.024 Uiso 1 1 calc R U . . .
C15 C -0.1351(2) 0.60034(15) 0.39060(15) 0.0180(4) Uani 1 1 d . . . . .
C16 C -0.1996(2) 0.62133(16) 0.46863(16) 0.0246(5) Uani 1 1 d . . . . .
H16 H -0.230198 0.569232 0.516749 0.030 Uiso 1 1 calc R U . . .
C17 C -0.2196(3) 0.71706(17) 0.47690(18) 0.0312(6) Uani 1 1 d . . . . .
H17 H -0.263120 0.730176 0.530536 0.037 Uiso 1 1 calc R U . . .
C18 C -0.1760(3) 0.79340(18) 0.40680(19) 0.0345(6) Uani 1 1 d . . . . .
H18 H -0.189392 0.859038 0.412293 0.041 Uiso 1 1 calc R U . . .
C19 C -0.1128(3) 0.77410(17) 0.32870(19) 0.0326(6) Uani 1 1 d . . . . .
H19 H -0.083474 0.826761 0.280429 0.039 Uiso 1 1 calc R U . . .
C20 C -0.0919(2) 0.67816(16) 0.32043(17) 0.0245(5) Uani 1 1 d . . . . .
H20 H -0.048062 0.665503 0.266715 0.029 Uiso 1 1 calc R U . . .
C21 C 0.3697(2) 0.55113(15) 0.29206(14) 0.0181(4) Uani 1 1 d . . . . .
C22 C 0.2808(2) 0.61847(16) 0.32634(15) 0.0210(4) Uani 1 1 d . . . . .
H22 H 0.192607 0.607644 0.339410 0.025 Uiso 1 1 calc R U . . .
C23 C 0.3201(2) 0.70086(17) 0.34143(16) 0.0257(5) Uani 1 1 d . . . . .
H23 H 0.258396 0.746222 0.363972 0.031 Uiso 1 1 calc R U . . .
C24 C 0.4484(2) 0.71705(17) 0.32380(16) 0.0279(5) Uani 1 1 d . . . . .
H24 H 0.475076 0.773169 0.334604 0.033 Uiso 1 1 calc R U . . .
C25 C 0.5381(2) 0.65130(17) 0.29034(16) 0.0268(5) Uani 1 1 d . . . . .
H25 H 0.626460 0.662263 0.278442 0.032 Uiso 1 1 calc R U . . .
C26 C 0.4992(2) 0.56919(16) 0.27407(16) 0.0225(5) Uani 1 1 d . . . . .
H26 H 0.561229 0.524892 0.250491 0.027 Uiso 1 1 calc R U . . .
C27 C 0.4137(2) 0.20778(15) 0.25620(15) 0.0174(4) Uani 1 1 d . . . . .
C28 C 0.5278(2) 0.19986(16) 0.20304(16) 0.0220(5) Uani 1 1 d . . . . .
H28 H 0.556579 0.258902 0.165034 0.026 Uiso 1 1 calc R U . . .
C29 C 0.5990(2) 0.10683(17) 0.20529(17) 0.0264(5) Uani 1 1 d . . . . .
H29 H 0.675824 0.102592 0.168367 0.032 Uiso 1 1 calc R U . . .
C30 C 0.5596(2) 0.02034(17) 0.26060(17) 0.0255(5) Uani 1 1 d . . . . .
H30 H 0.609330 -0.043370 0.262446 0.031 Uiso 1 1 calc R U . . .
C31 C 0.4463(2) 0.02704(16) 0.31371(17) 0.0249(5) Uani 1 1 d . . . . .
H31 H 0.418696 -0.032356 0.352105 0.030 Uiso 1 1 calc R U . . .
C32 C 0.3734(2) 0.12006(16) 0.31092(15) 0.0206(4) Uani 1 1 d . . . . .
H32 H 0.295306 0.123904 0.346632 0.025 Uiso 1 1 calc R U . . .
C33 C 0.13415(19) 0.23375(14) 0.14242(14) 0.0150(4) Uani 1 1 d . . . . .
C34 C 0.2186(2) 0.11633(15) 0.07319(15) 0.0183(4) Uani 1 1 d . . . . .
C35 C 0.2565(2) 0.20575(15) 0.02091(15) 0.0180(4) Uani 1 1 d . . . . .
C36 C 0.3329(2) 0.21263(17) -0.05934(16) 0.0244(5) Uani 1 1 d . . . . .
H36 H 0.357907 0.273988 -0.095322 0.029 Uiso 1 1 calc R U . . .
C37 C 0.3707(2) 0.12622(18) -0.08434(18) 0.0303(5) Uani 1 1 d . . . . .
H37 H 0.423445 0.127997 -0.138537 0.036 Uiso 1 1 calc R U . . .
C38 C 0.3331(2) 0.03638(18) -0.03178(18) 0.0314(6) Uani 1 1 d . . . . .
H38 H 0.361102 -0.021623 -0.051020 0.038 Uiso 1 1 calc R U . . .
C39 C 0.2564(2) 0.02948(16) 0.04744(17) 0.0244(5) Uani 1 1 d . . . . .
H39 H 0.230550 -0.031767 0.082817 0.029 Uiso 1 1 calc R U . . .
C40 C 0.0603(2) 0.06825(15) 0.21043(15) 0.0200(4) Uani 1 1 d . . . . .
H40 H 0.008811 0.105967 0.250749 0.024 Uiso 1 1 calc R U . . .
C41 C 0.1430(2) -0.02602(17) 0.27827(17) 0.0287(5) Uani 1 1 d . . . . .
H41A H 0.203000 -0.060935 0.241420 0.043 Uiso 1 1 calc R U . . .
H41B H 0.084130 -0.070186 0.314134 0.043 Uiso 1 1 calc R U . . .
H41C H 0.195408 -0.007736 0.323010 0.043 Uiso 1 1 calc R U . . .
C42 C -0.0406(2) 0.04411(16) 0.15016(17) 0.0251(5) Uani 1 1 d . . . . .
H42A H -0.093382 0.106679 0.108649 0.038 Uiso 1 1 calc R U . . .
H42B H -0.099607 0.004666 0.192402 0.038 Uiso 1 1 calc R U . . .
H42C H 0.006260 0.005494 0.110721 0.038 Uiso 1 1 calc R U . . .
C43 C 0.1937(2) 0.38705(14) 0.02522(15) 0.0187(4) Uani 1 1 d . . . . .
H43 H 0.148713 0.417727 0.072947 0.022 Uiso 1 1 calc R U . . .
C44 C 0.3292(2) 0.41862(17) 0.00884(16) 0.0252(5) Uani 1 1 d . . . . .
H44A H 0.383895 0.389987 0.068319 0.038 Uiso 1 1 calc R U . . .
H44B H 0.317013 0.491940 -0.010945 0.038 Uiso 1 1 calc R U . . .
H44C H 0.373493 0.394202 -0.041371 0.038 Uiso 1 1 calc R U . . .
C45 C 0.1049(2) 0.42642(17) -0.06535(17) 0.0268(5) Uani 1 1 d . . . . .
H45A H 0.143992 0.395478 -0.112943 0.040 Uiso 1 1 calc R U . . .
H45B H 0.096797 0.499385 -0.091156 0.040 Uiso 1 1 calc R U . . .
H45C H 0.016636 0.409753 -0.050289 0.040 Uiso 1 1 calc R U . . .
C46 C 0.8102(2) 0.29423(18) 0.92303(17) 0.0284(5) Uani 1 1 d . . . . .
H46A H 0.836528 0.312661 0.978697 0.034 Uiso 1 1 calc R U . . .
H46B H 0.793852 0.355856 0.867187 0.034 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
Pd1 C33 1.979(2) . ?
Pd1 N3 2.0494(17) . ?
Pd1 N1 2.0517(16) . ?
Pd1 Br1 2.4366(3) . ?
Cl1 C46 1.759(2) . ?
Cl2 C46 1.761(2) . ?
N1 C1 1.344(2) . ?
N1 C4 1.394(2) . ?
N2 C4 1.318(3) . ?
N2 C5 1.333(3) . ?
N3 C8 1.351(3) . ?
N3 C5 1.408(2) . ?
N4 C33 1.359(2) . ?
N4 C34 1.398(3) . ?
N4 C40 1.488(3) . ?
N5 C33 1.357(2) . ?
N5 C35 1.402(2) . ?
N5 C43 1.483(2) . ?
C1 C2 1.433(3) . ?
C1 C9 1.462(3) . ?
C2 C3 1.371(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.453(3) . ?
C3 C15 1.465(3) . ?
C5 C6 1.444(3) . ?
C6 C7 1.381(3) . ?
C6 C21 1.478(3) . ?
C7 C8 1.415(3) . ?
C7 H7 0.9500 . ?
C8 C27 1.465(3) . ?
C9 C10 1.398(3) . ?
C9 C14 1.400(3) . ?
C10 C11 1.382(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.382(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.390(3) . ?
C12 H12 0.9500 . ?
C13 C14 1.382(3) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C15 C20 1.395(3) . ?
C15 C16 1.397(3) . ?
C16 C17 1.387(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.383(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.383(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.389(3) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C26 1.401(3) . ?
C21 C22 1.403(3) . ?
C22 C23 1.390(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.381(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.385(3) . ?
C24 H24 0.9500 . ?
C25 C26 1.392(3) . ?
C25 H25 0.9500 . ?
C26 H26 0.9500 . ?
C27 C32 1.392(3) . ?
C27 C28 1.399(3) . ?
C28 C29 1.384(3) . ?
C28 H28 0.9500 . ?
C29 C30 1.377(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.390(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.388(3) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C34 C35 1.390(3) . ?
C34 C39 1.393(3) . ?
C35 C36 1.390(3) . ?
C36 C37 1.381(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.395(3) . ?
C37 H37 0.9500 . ?
C38 C39 1.380(3) . ?
C38 H38 0.9500 . ?
C39 H39 0.9500 . ?
C40 C41 1.519(3) . ?
C40 C42 1.526(3) . ?
C40 H40 1.0000 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C45 1.522(3) . ?
C43 C44 1.527(3) . ?
C43 H43 1.0000 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9900 . ?
C46 H46B 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
C33 Pd1 N3 94.86(7) . . ?
C33 Pd1 N1 178.56(7) . . ?
N3 Pd1 N1 85.41(6) . . ?
C33 Pd1 Br1 88.72(6) . . ?
N3 Pd1 Br1 164.35(5) . . ?
N1 Pd1 Br1 91.39(5) . . ?
C1 N1 C4 106.87(16) . . ?
C1 N1 Pd1 132.48(13) . . ?
C4 N1 Pd1 117.05(13) . . ?
C4 N2 C5 125.22(18) . . ?
C8 N3 C5 106.38(16) . . ?
C8 N3 Pd1 133.76(14) . . ?
C5 N3 Pd1 116.40(13) . . ?
C33 N4 C34 109.70(17) . . ?
C33 N4 C40 123.85(17) . . ?
C34 N4 C40 125.56(17) . . ?
C33 N5 C35 109.71(16) . . ?
C33 N5 C43 123.12(17) . . ?
C35 N5 C43 125.89(17) . . ?
N1 C1 C2 110.38(17) . . ?
N1 C1 C9 122.88(18) . . ?
C2 C1 C9 126.71(18) . . ?
C3 C2 C1 107.84(18) . . ?
C3 C2 H2 126.1 . . ?
C1 C2 H2 126.1 . . ?
C2 C3 C4 105.50(17) . . ?
C2 C3 C15 127.53(19) . . ?
C4 C3 C15 126.92(19) . . ?
N2 C4 N1 125.03(18) . . ?
N2 C4 C3 124.83(18) . . ?
N1 C4 C3 109.27(17) . . ?
N2 C5 N3 126.86(18) . . ?
N2 C5 C6 123.48(18) . . ?
N3 C5 C6 109.25(17) . . ?
C7 C6 C5 105.42(18) . . ?
C7 C6 C21 125.71(19) . . ?
C5 C6 C21 128.63(19) . . ?
C6 C7 C8 108.26(18) . . ?
C6 C7 H7 125.9 . . ?
C8 C7 H7 125.9 . . ?
N3 C8 C7 110.69(18) . . ?
N3 C8 C27 125.87(18) . . ?
C7 C8 C27 123.15(18) . . ?
C10 C9 C14 118.76(19) . . ?
C10 C9 C1 121.12(19) . . ?
C14 C9 C1 120.12(19) . . ?
C11 C10 C9 120.3(2) . . ?
C11 C10 H10 119.8 . . ?
C9 C10 H10 119.8 . . ?
C12 C11 C10 120.5(2) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 119.7(2) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 H12 120.2 . . ?
C14 C13 C12 120.3(2) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C9 120.4(2) . . ?
C13 C14 H14 119.8 . . ?
C9 C14 H14 119.8 . . ?
C20 C15 C16 118.5(2) . . ?
C20 C15 C3 121.00(19) . . ?
C16 C15 C3 120.40(19) . . ?
C17 C16 C15 121.0(2) . . ?
C17 C16 H16 119.5 . . ?
C15 C16 H16 119.5 . . ?
C18 C17 C16 119.8(2) . . ?
C18 C17 H17 120.1 . . ?
C16 C17 H17 120.1 . . ?
C17 C18 C19 120.0(2) . . ?
C17 C18 H18 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 C20 120.4(2) . . ?
C18 C19 H19 119.8 . . ?
C20 C19 H19 119.8 . . ?
C19 C20 C15 120.3(2) . . ?
C19 C20 H20 119.8 . . ?
C15 C20 H20 119.8 . . ?
C26 C21 C22 117.98(19) . . ?
C26 C21 C6 119.03(19) . . ?
C22 C21 C6 122.97(19) . . ?
C23 C22 C21 120.9(2) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C24 C23 C22 120.3(2) . . ?
C24 C23 H23 119.9 . . ?
C22 C23 H23 119.9 . . ?
C23 C24 C25 119.9(2) . . ?
C23 C24 H24 120.1 . . ?
C25 C24 H24 120.1 . . ?
C24 C25 C26 120.2(2) . . ?
C24 C25 H25 119.9 . . ?
C26 C25 H25 119.9 . . ?
C25 C26 C21 120.8(2) . . ?
C25 C26 H26 119.6 . . ?
C21 C26 H26 119.6 . . ?
C32 C27 C28 118.49(19) . . ?
C32 C27 C8 122.39(18) . . ?
C28 C27 C8 118.78(18) . . ?
C29 C28 C27 120.6(2) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C30 C29 C28 120.6(2) . . ?
C30 C29 H29 119.7 . . ?
C28 C29 H29 119.7 . . ?
C29 C30 C31 119.4(2) . . ?
C29 C30 H30 120.3 . . ?
C31 C30 H30 120.3 . . ?
C32 C31 C30 120.3(2) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C27 120.5(2) . . ?
C31 C32 H32 119.7 . . ?
C27 C32 H32 119.7 . . ?
N5 C33 N4 107.42(17) . . ?
N5 C33 Pd1 126.98(14) . . ?
N4 C33 Pd1 125.45(15) . . ?
C35 C34 C39 121.17(19) . . ?
C35 C34 N4 106.69(17) . . ?
C39 C34 N4 132.1(2) . . ?
C36 C35 C34 121.68(19) . . ?
C36 C35 N5 131.85(19) . . ?
C34 C35 N5 106.47(17) . . ?
C37 C36 C35 117.0(2) . . ?
C37 C36 H36 121.5 . . ?
C35 C36 H36 121.5 . . ?
C36 C37 C38 121.4(2) . . ?
C36 C37 H37 119.3 . . ?
C38 C37 H37 119.3 . . ?
C39 C38 C37 121.8(2) . . ?
C39 C38 H38 119.1 . . ?
C37 C38 H38 119.1 . . ?
C38 C39 C34 117.0(2) . . ?
C38 C39 H39 121.5 . . ?
C34 C39 H39 121.5 . . ?
N4 C40 C41 113.27(18) . . ?
N4 C40 C42 109.90(17) . . ?
C41 C40 C42 111.98(18) . . ?
N4 C40 H40 107.1 . . ?
C41 C40 H40 107.1 . . ?
C42 C40 H40 107.1 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C40 C42 H42A 109.5 . . ?
C40 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C40 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N5 C43 C45 109.28(17) . . ?
N5 C43 C44 113.48(17) . . ?
C45 C43 C44 112.27(18) . . ?
N5 C43 H43 107.2 . . ?
C45 C43 H43 107.2 . . ?
C44 C43 H43 107.2 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Cl1 C46 Cl2 111.83(13) . . ?
Cl1 C46 H46A 109.2 . . ?
Cl2 C46 H46A 109.2 . . ?
Cl1 C46 H46B 109.2 . . ?
Cl2 C46 H46B 109.2 . . ?
H46A C46 H46B 107.9 . . ?

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
C4 N1 C1 C2 2.5(2) . . . . ?
Pd1 N1 C1 C2 -154.76(15) . . . . ?
C4 N1 C1 C9 -175.80(18) . . . . ?
Pd1 N1 C1 C9 27.0(3) . . . . ?
N1 C1 C2 C3 -0.3(2) . . . . ?
C9 C1 C2 C3 177.87(19) . . . . ?
C1 C2 C3 C4 -1.9(2) . . . . ?
C1 C2 C3 C15 -179.43(19) . . . . ?
C5 N2 C4 N1 -5.0(3) . . . . ?
C5 N2 C4 C3 163.10(19) . . . . ?
C1 N1 C4 N2 166.03(19) . . . . ?
Pd1 N1 C4 N2 -32.6(3) . . . . ?
C1 N1 C4 C3 -3.7(2) . . . . ?
Pd1 N1 C4 C3 157.66(13) . . . . ?
C2 C3 C4 N2 -166.28(19) . . . . ?
C15 C3 C4 N2 11.3(3) . . . . ?
C2 C3 C4 N1 3.4(2) . . . . ?
C15 C3 C4 N1 -178.98(19) . . . . ?
C4 N2 C5 N3 9.2(3) . . . . ?
C4 N2 C5 C6 -162.56(19) . . . . ?
C8 N3 C5 N2 -172.96(19) . . . . ?
Pd1 N3 C5 N2 25.1(3) . . . . ?
C8 N3 C5 C6 -0.2(2) . . . . ?
Pd1 N3 C5 C6 -162.15(13) . . . . ?
N2 C5 C6 C7 173.52(19) . . . . ?
N3 C5 C6 C7 0.5(2) . . . . ?
N2 C5 C6 C21 -1.1(3) . . . . ?
N3 C5 C6 C21 -174.13(19) . . . . ?
C5 C6 C7 C8 -0.5(2) . . . . ?
C21 C6 C7 C8 174.26(19) . . . . ?
C5 N3 C8 C7 -0.1(2) . . . . ?
Pd1 N3 C8 C7 157.24(15) . . . . ?
C5 N3 C8 C27 173.78(19) . . . . ?
Pd1 N3 C8 C27 -28.8(3) . . . . ?
C6 C7 C8 N3 0.4(2) . . . . ?
C6 C7 C8 C27 -173.66(19) . . . . ?
N1 C1 C9 C10 23.4(3) . . . . ?
C2 C1 C9 C10 -154.5(2) . . . . ?
N1 C1 C9 C14 -156.60(19) . . . . ?
C2 C1 C9 C14 25.4(3) . . . . ?
C14 C9 C10 C11 2.6(3) . . . . ?
C1 C9 C10 C11 -177.47(19) . . . . ?
C9 C10 C11 C12 -0.5(3) . . . . ?
C10 C11 C12 C13 -1.2(3) . . . . ?
C11 C12 C13 C14 0.8(3) . . . . ?
C12 C13 C14 C9 1.3(3) . . . . ?
C10 C9 C14 C13 -2.9(3) . . . . ?
C1 C9 C14 C13 177.10(19) . . . . ?
C2 C3 C15 C20 -151.1(2) . . . . ?
C4 C3 C15 C20 31.9(3) . . . . ?
C2 C3 C15 C16 25.4(3) . . . . ?
C4 C3 C15 C16 -151.6(2) . . . . ?
C20 C15 C16 C17 -0.5(3) . . . . ?
C3 C15 C16 C17 -177.1(2) . . . . ?
C15 C16 C17 C18 0.4(4) . . . . ?
C16 C17 C18 C19 0.1(4) . . . . ?
C17 C18 C19 C20 -0.4(4) . . . . ?
C18 C19 C20 C15 0.3(4) . . . . ?
C16 C15 C20 C19 0.2(3) . . . . ?
C3 C15 C20 C19 176.7(2) . . . . ?
C7 C6 C21 C26 12.5(3) . . . . ?
C5 C6 C21 C26 -173.9(2) . . . . ?
C7 C6 C21 C22 -165.8(2) . . . . ?
C5 C6 C21 C22 7.8(3) . . . . ?
C26 C21 C22 C23 0.3(3) . . . . ?
C6 C21 C22 C23 178.6(2) . . . . ?
C21 C22 C23 C24 -0.7(3) . . . . ?
C22 C23 C24 C25 0.4(3) . . . . ?
C23 C24 C25 C26 0.2(3) . . . . ?
C24 C25 C26 C21 -0.6(3) . . . . ?
C22 C21 C26 C25 0.3(3) . . . . ?
C6 C21 C26 C25 -178.0(2) . . . . ?
N3 C8 C27 C32 -35.7(3) . . . . ?
C7 C8 C27 C32 137.5(2) . . . . ?
N3 C8 C27 C28 151.1(2) . . . . ?
C7 C8 C27 C28 -35.7(3) . . . . ?
C32 C27 C28 C29 -0.3(3) . . . . ?
C8 C27 C28 C29 173.1(2) . . . . ?
C27 C28 C29 C30 -0.6(3) . . . . ?
C28 C29 C30 C31 0.7(3) . . . . ?
C29 C30 C31 C32 0.1(3) . . . . ?
C30 C31 C32 C27 -1.0(3) . . . . ?
C28 C27 C32 C31 1.1(3) . . . . ?
C8 C27 C32 C31 -172.1(2) . . . . ?
C35 N5 C33 N4 -0.8(2) . . . . ?
C43 N5 C33 N4 166.99(17) . . . . ?
C35 N5 C33 Pd1 175.00(14) . . . . ?
C43 N5 C33 Pd1 -17.2(3) . . . . ?
C34 N4 C33 N5 1.1(2) . . . . ?
C40 N4 C33 N5 -168.59(17) . . . . ?
C34 N4 C33 Pd1 -174.72(14) . . . . ?
C40 N4 C33 Pd1 15.6(3) . . . . ?
C33 N4 C34 C35 -1.1(2) . . . . ?
C40 N4 C34 C35 168.45(18) . . . . ?
C33 N4 C34 C39 179.6(2) . . . . ?
C40 N4 C34 C39 -10.9(4) . . . . ?
C39 C34 C35 C36 0.4(3) . . . . ?
N4 C34 C35 C36 -179.07(19) . . . . ?
C39 C34 C35 N5 -179.99(19) . . . . ?
N4 C34 C35 N5 0.6(2) . . . . ?
C33 N5 C35 C36 179.7(2) . . . . ?
C43 N5 C35 C36 12.4(4) . . . . ?
C33 N5 C35 C34 0.1(2) . . . . ?
C43 N5 C35 C34 -167.22(18) . . . . ?
C34 C35 C36 C37 -0.7(3) . . . . ?
N5 C35 C36 C37 179.8(2) . . . . ?
C35 C36 C37 C38 0.4(4) . . . . ?
C36 C37 C38 C39 0.1(4) . . . . ?
C37 C38 C39 C34 -0.4(4) . . . . ?
C35 C34 C39 C38 0.2(3) . . . . ?
N4 C34 C39 C38 179.4(2) . . . . ?
C33 N4 C40 C41 -123.2(2) . . . . ?
C34 N4 C40 C41 68.7(3) . . . . ?
C33 N4 C40 C42 110.7(2) . . . . ?
C34 N4 C40 C42 -57.4(3) . . . . ?
C33 N5 C43 C45 -102.8(2) . . . . ?
C35 N5 C43 C45 62.9(3) . . . . ?
C33 N5 C43 C44 131.0(2) . . . . ?
C35 N5 C43 C44 -63.2(3) . . . . ?

_refine_diff_density_max         0.448
_refine_diff_density_min         -0.427
_refine_diff_density_rms         0.073

####################################################################### 
# 
# 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_RD015B
_database_code_depnum_ccdc_archive 'CCDC 1898708'
loop_
_audit_author_name
_audit_author_address
'Katherine Robertson'
;Saint Mary's University
Canada
;
_audit_update_record             
;
2019-02-21 deposited with the CCDC.	2019-04-23 downloaded from the CCDC.
;

#==============================================================================


_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C30 H37 Br N4 O2 Pd'
_chemical_formula_sum            'C30 H37 Br N4 O2 Pd'
_chemical_formula_weight         671.94

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'
O O 0.0106 0.0060 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   23.004(3)
_cell_length_b                   17.226(2)
_cell_length_c                   16.384(2)
_cell_angle_alpha                90
_cell_angle_beta                 117.7910(10)
_cell_angle_gamma                90
_cell_volume                     5743.7(12)
_cell_formula_units_Z            8
_cell_measurement_temperature    125(2)
_cell_measurement_reflns_used    9334
_cell_measurement_theta_min      2.38
_cell_measurement_theta_max      28.58

_exptl_crystal_description       'square plate'
_exptl_crystal_colour            'dark red-orange'
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_F_000             2736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.450
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    2.071
_shelx_estimated_absorpt_T_min   0.424
_shelx_estimated_absorpt_T_max   0.682
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6073
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   'SADABS; Bruker 2009'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      125(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            33056
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.549
_diffrn_reflns_theta_max         28.753
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.936
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.936
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.936
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             7006
_reflns_number_gt                5562
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_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)+(0.0319P)²+28.4228P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_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         7006
_refine_ls_number_parameters     353
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0565
_refine_ls_R_factor_gt           0.0367
_refine_ls_wR_factor_ref         0.0937
_refine_ls_wR_factor_gt          0.0811
_refine_ls_goodness_of_fit_ref   1.147
_refine_ls_restrained_S_all      1.147
_refine_ls_shift/su_max          0.001
_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
Pd1 Pd 0.22638(2) 0.54430(2) 0.63664(2) 0.01792(7) Uani 1 1 d . . . . .
Br1 Br 0.17852(2) 0.66175(2) 0.66211(2) 0.02531(9) Uani 1 1 d . . . . .
O1 O -0.03177(12) 0.63138(15) 0.3321(2) 0.0386(7) Uani 1 1 d . . . . .
O2 O 0.43002(13) 0.30013(17) 0.7649(2) 0.0417(7) Uani 1 1 d . . . . .
N1 N 0.32472(12) 0.53501(16) 0.83663(17) 0.0197(5) Uani 1 1 d . . . . .
N2 N 0.34829(12) 0.62835(16) 0.76660(18) 0.0210(5) Uani 1 1 d . . . . .
N3 N 0.14036(12) 0.51883(15) 0.51746(17) 0.0186(5) Uani 1 1 d . . . . .
N4 N 0.26053(12) 0.43669(16) 0.62758(17) 0.0207(5) Uani 1 1 d . . . . .
C1 C 0.30535(15) 0.57014(18) 0.7545(2) 0.0199(6) Uani 1 1 d . . . . .
C2 C 0.38139(15) 0.5723(2) 0.9037(2) 0.0237(7) Uani 1 1 d . . . . .
C3 C 0.39626(15) 0.6313(2) 0.8586(2) 0.0233(7) Uani 1 1 d . . . . .
C4 C 0.44944(16) 0.6818(2) 0.9062(2) 0.0285(7) Uani 1 1 d . . . . .
H4 H 0.459816 0.722001 0.875486 0.034 Uiso 1 1 calc R U . . .
C5 C 0.48616(17) 0.6697(2) 1.0009(3) 0.0333(8) Uani 1 1 d . . . . .
H5 H 0.522235 0.703059 1.035623 0.040 Uiso 1 1 calc R U . . .
C6 C 0.47177(18) 0.6106(2) 1.0459(2) 0.0353(9) Uani 1 1 d . . . . .
H6 H 0.498574 0.604066 1.110427 0.042 Uiso 1 1 calc R U . . .
C7 C 0.41876(17) 0.5605(2) 0.9987(2) 0.0305(8) Uani 1 1 d . . . . .
H7 H 0.408579 0.520301 1.029682 0.037 Uiso 1 1 calc R U . . .
C8 C 0.28951(16) 0.4702(2) 0.8528(2) 0.0248(7) Uani 1 1 d . . . . .
H8 H 0.252337 0.455611 0.791583 0.030 Uiso 1 1 calc R U . . .
C9 C 0.33323(18) 0.3985(2) 0.8901(2) 0.0303(8) Uani 1 1 d . . . . .
H9A H 0.351783 0.384981 0.848875 0.045 Uiso 1 1 calc R U . . .
H9B H 0.307014 0.354922 0.893388 0.045 Uiso 1 1 calc R U . . .
H9C H 0.368929 0.409602 0.951842 0.045 Uiso 1 1 calc R U . . .
C10 C 0.25931(18) 0.4965(2) 0.9140(3) 0.0335(8) Uani 1 1 d . . . . .
H10A H 0.294374 0.511975 0.974566 0.050 Uiso 1 1 calc R U . . .
H10B H 0.234205 0.453585 0.921525 0.050 Uiso 1 1 calc R U . . .
H10C H 0.230010 0.540650 0.885102 0.050 Uiso 1 1 calc R U . . .
C11 C 0.34252(16) 0.6813(2) 0.6917(2) 0.0258(7) Uani 1 1 d . . . . .
H11 H 0.304244 0.663151 0.633448 0.031 Uiso 1 1 calc R U . . .
C12 C 0.40348(18) 0.6765(2) 0.6769(3) 0.0346(8) Uani 1 1 d . . . . .
H12A H 0.439847 0.704689 0.726364 0.052 Uiso 1 1 calc R U . . .
H12B H 0.393680 0.699749 0.617243 0.052 Uiso 1 1 calc R U . . .
H12C H 0.415903 0.621995 0.677570 0.052 Uiso 1 1 calc R U . . .
C13 C 0.32720(17) 0.7636(2) 0.7097(3) 0.0305(8) Uani 1 1 d . . . . .
H13A H 0.290949 0.762475 0.725285 0.046 Uiso 1 1 calc R U . . .
H13B H 0.314589 0.795266 0.654218 0.046 Uiso 1 1 calc R U . . .
H13C H 0.366207 0.786172 0.761072 0.046 Uiso 1 1 calc R U . . .
C14 C 0.09412(15) 0.56503(19) 0.4565(2) 0.0197(6) Uani 1 1 d . . . . .
C15 C 0.03264(15) 0.52327(19) 0.4088(2) 0.0205(6) Uani 1 1 d . . . . .
C16 C 0.04391(15) 0.44825(18) 0.4444(2) 0.0192(6) Uani 1 1 d . . . . .
C17 C 0.11203(15) 0.44597(18) 0.5111(2) 0.0195(6) Uani 1 1 d . . . . .
C18 C 0.14847(15) 0.38026(19) 0.5516(2) 0.0213(6) Uani 1 1 d . . . . .
H18 H 0.124162 0.334061 0.545145 0.026 Uiso 1 1 calc R U . . .
C19 C 0.21694(15) 0.37345(18) 0.6009(2) 0.0215(6) Uani 1 1 d . . . . .
C20 C 0.25306(15) 0.30319(19) 0.6198(2) 0.0214(6) Uani 1 1 d . . . . .
C21 C 0.31934(16) 0.3249(2) 0.6617(2) 0.0239(7) Uani 1 1 d . . . . .
C22 C 0.32152(15) 0.4075(2) 0.6649(2) 0.0218(6) Uani 1 1 d . . . . .
C23 C 0.10744(17) 0.6448(2) 0.4357(2) 0.0262(7) Uani 1 1 d . . . . .
H23A H 0.154876 0.654534 0.467784 0.039 Uiso 1 1 calc R U . . .
H23B H 0.085137 0.682297 0.456554 0.039 Uiso 1 1 calc R U . . .
H23C H 0.091110 0.650340 0.369051 0.039 Uiso 1 1 calc R U . . .
C24 C -0.02806(16) 0.5610(2) 0.3404(2) 0.0251(7) Uani 1 1 d . . . . .
C25 C -0.08624(16) 0.5116(2) 0.2789(3) 0.0317(8) Uani 1 1 d . . . . .
H25A H -0.121450 0.544948 0.234959 0.048 Uiso 1 1 calc R U . . .
H25B H -0.102009 0.483321 0.316672 0.048 Uiso 1 1 calc R U . . .
H25C H -0.073112 0.474549 0.245217 0.048 Uiso 1 1 calc R U . . .
C26 C -0.00143(16) 0.37997(19) 0.4215(2) 0.0263(7) Uani 1 1 d . . . . .
H26A H -0.042194 0.395990 0.421779 0.040 Uiso 1 1 calc R U . . .
H26B H 0.019781 0.339009 0.467411 0.040 Uiso 1 1 calc R U . . .
H26C H -0.011503 0.360280 0.360154 0.040 Uiso 1 1 calc R U . . .
C27 C 0.22339(16) 0.22362(19) 0.5949(2) 0.0254(7) Uani 1 1 d . . . . .
H27A H 0.230395 0.202669 0.544534 0.038 Uiso 1 1 calc R U . . .
H27B H 0.176149 0.226755 0.575047 0.038 Uiso 1 1 calc R U . . .
H27C H 0.244259 0.189481 0.648749 0.038 Uiso 1 1 calc R U . . .
C28 C 0.37921(17) 0.2757(2) 0.7011(2) 0.0269(7) Uani 1 1 d . . . . .
C29 C 0.37751(18) 0.1967(2) 0.6620(2) 0.0326(8) Uani 1 1 d . . . . .
H29A H 0.422300 0.180506 0.677433 0.049 Uiso 1 1 calc R U . . .
H29B H 0.350640 0.198165 0.594840 0.049 Uiso 1 1 calc R U . . .
H29C H 0.358469 0.159565 0.688276 0.049 Uiso 1 1 calc R U . . .
C30 C 0.38124(16) 0.4570(2) 0.6970(2) 0.0275(7) Uani 1 1 d . . . . .
H30A H 0.369780 0.506017 0.662718 0.041 Uiso 1 1 calc R U . . .
H30B H 0.414579 0.429849 0.686477 0.041 Uiso 1 1 calc R U . . .
H30C H 0.398666 0.467688 0.763048 0.041 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
Pd1 C1 1.989(3) . ?
Pd1 N4 2.046(3) . ?
Pd1 N3 2.078(2) . ?
Pd1 Br1 2.4306(5) . ?
O1 C24 1.219(4) . ?
O2 C28 1.223(4) . ?
N1 C1 1.347(4) . ?
N1 C2 1.408(4) . ?
N1 C8 1.475(4) . ?
N2 C1 1.356(4) . ?
N2 C3 1.394(4) . ?
N2 C11 1.485(4) . ?
N3 C14 1.331(4) . ?
N3 C17 1.396(4) . ?
N4 C22 1.340(4) . ?
N4 C19 1.405(4) . ?
C2 C3 1.389(5) . ?
C2 C7 1.399(5) . ?
C3 C4 1.404(5) . ?
C4 C5 1.393(5) . ?
C4 H4 0.9500 . ?
C5 C6 1.385(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.397(5) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C9 1.528(5) . ?
C8 C10 1.531(5) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.523(5) . ?
C11 C12 1.533(5) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.448(4) . ?
C14 C23 1.482(5) . ?
C15 C16 1.392(4) . ?
C15 C24 1.472(4) . ?
C16 C17 1.433(4) . ?
C16 C26 1.499(4) . ?
C17 C18 1.380(4) . ?
C18 C19 1.400(4) . ?
C18 H18 0.9500 . ?
C19 C20 1.418(4) . ?
C20 C21 1.400(4) . ?
C20 C27 1.501(5) . ?
C21 C22 1.425(5) . ?
C21 C28 1.483(5) . ?
C22 C30 1.489(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.507(5) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.498(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 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
C1 Pd1 N4 93.76(11) . . ?
C1 Pd1 N3 176.47(12) . . ?
N4 Pd1 N3 88.29(10) . . ?
C1 Pd1 Br1 85.92(9) . . ?
N4 Pd1 Br1 170.68(8) . . ?
N3 Pd1 Br1 91.60(7) . . ?
C1 N1 C2 109.2(3) . . ?
C1 N1 C8 124.5(3) . . ?
C2 N1 C8 126.3(3) . . ?
C1 N2 C3 109.9(3) . . ?
C1 N2 C11 123.8(3) . . ?
C3 N2 C11 126.4(3) . . ?
C14 N3 C17 107.4(3) . . ?
C14 N3 Pd1 131.1(2) . . ?
C17 N3 Pd1 117.84(19) . . ?
C22 N4 C19 107.1(3) . . ?
C22 N4 Pd1 131.5(2) . . ?
C19 N4 Pd1 118.9(2) . . ?
N1 C1 N2 107.9(3) . . ?
N1 C1 Pd1 126.6(2) . . ?
N2 C1 Pd1 125.5(2) . . ?
C3 C2 C7 121.5(3) . . ?
C3 C2 N1 106.7(3) . . ?
C7 C2 N1 131.8(3) . . ?
C2 C3 N2 106.4(3) . . ?
C2 C3 C4 121.7(3) . . ?
N2 C3 C4 131.9(3) . . ?
C5 C4 C3 116.4(3) . . ?
C5 C4 H4 121.8 . . ?
C3 C4 H4 121.8 . . ?
C6 C5 C4 122.1(3) . . ?
C6 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C5 C6 C7 121.5(3) . . ?
C5 C6 H6 119.2 . . ?
C7 C6 H6 119.2 . . ?
C6 C7 C2 116.8(3) . . ?
C6 C7 H7 121.6 . . ?
C2 C7 H7 121.6 . . ?
N1 C8 C9 111.7(3) . . ?
N1 C8 C10 110.4(3) . . ?
C9 C8 C10 113.1(3) . . ?
N1 C8 H8 107.1 . . ?
C9 C8 H8 107.1 . . ?
C10 C8 H8 107.1 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 C13 110.6(3) . . ?
N2 C11 C12 111.2(3) . . ?
C13 C11 C12 113.1(3) . . ?
N2 C11 H11 107.2 . . ?
C13 C11 H11 107.2 . . ?
C12 C11 H11 107.2 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C14 C15 110.2(3) . . ?
N3 C14 C23 123.3(3) . . ?
C15 C14 C23 126.2(3) . . ?
C16 C15 C14 106.9(3) . . ?
C16 C15 C24 130.8(3) . . ?
C14 C15 C24 122.2(3) . . ?
C15 C16 C17 105.6(3) . . ?
C15 C16 C26 130.7(3) . . ?
C17 C16 C26 123.7(3) . . ?
C18 C17 N3 122.9(3) . . ?
C18 C17 C16 126.3(3) . . ?
N3 C17 C16 109.8(3) . . ?
C17 C18 C19 127.9(3) . . ?
C17 C18 H18 116.1 . . ?
C19 C18 H18 116.1 . . ?
C18 C19 N4 124.2(3) . . ?
C18 C19 C20 125.8(3) . . ?
N4 C19 C20 109.5(3) . . ?
C21 C20 C19 105.8(3) . . ?
C21 C20 C27 129.1(3) . . ?
C19 C20 C27 125.1(3) . . ?
C20 C21 C22 107.2(3) . . ?
C20 C21 C28 129.8(3) . . ?
C22 C21 C28 123.0(3) . . ?
N4 C22 C21 110.3(3) . . ?
N4 C22 C30 123.0(3) . . ?
C21 C22 C30 126.6(3) . . ?
C14 C23 H23A 109.5 . . ?
C14 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C14 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O1 C24 C15 121.1(3) . . ?
O1 C24 C25 119.5(3) . . ?
C15 C24 C25 119.5(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C16 C26 H26A 109.5 . . ?
C16 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C16 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C20 C27 H27A 109.5 . . ?
C20 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C20 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O2 C28 C21 120.0(3) . . ?
O2 C28 C29 120.1(3) . . ?
C21 C28 C29 119.9(3) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C22 C30 H30A 109.5 . . ?
C22 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C22 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 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
C2 N1 C1 N2 0.6(4) . . . . ?
C8 N1 C1 N2 178.1(3) . . . . ?
C2 N1 C1 Pd1 -177.6(2) . . . . ?
C8 N1 C1 Pd1 -0.1(5) . . . . ?
C3 N2 C1 N1 -0.4(4) . . . . ?
C11 N2 C1 N1 -178.9(3) . . . . ?
C3 N2 C1 Pd1 177.9(2) . . . . ?
C11 N2 C1 Pd1 -0.7(5) . . . . ?
C1 N1 C2 C3 -0.7(4) . . . . ?
C8 N1 C2 C3 -178.1(3) . . . . ?
C1 N1 C2 C7 177.2(4) . . . . ?
C8 N1 C2 C7 -0.2(6) . . . . ?
C7 C2 C3 N2 -177.7(3) . . . . ?
N1 C2 C3 N2 0.4(4) . . . . ?
C7 C2 C3 C4 0.0(5) . . . . ?
N1 C2 C3 C4 178.2(3) . . . . ?
C1 N2 C3 C2 -0.1(4) . . . . ?
C11 N2 C3 C2 178.5(3) . . . . ?
C1 N2 C3 C4 -177.5(4) . . . . ?
C11 N2 C3 C4 1.1(6) . . . . ?
C2 C3 C4 C5 -0.3(5) . . . . ?
N2 C3 C4 C5 176.8(4) . . . . ?
C3 C4 C5 C6 0.7(6) . . . . ?
C4 C5 C6 C7 -1.0(6) . . . . ?
C5 C6 C7 C2 0.7(6) . . . . ?
C3 C2 C7 C6 -0.2(5) . . . . ?
N1 C2 C7 C6 -177.8(4) . . . . ?
C1 N1 C8 C9 121.7(3) . . . . ?
C2 N1 C8 C9 -61.3(4) . . . . ?
C1 N1 C8 C10 -111.6(3) . . . . ?
C2 N1 C8 C10 65.4(4) . . . . ?
C1 N2 C11 C13 112.9(3) . . . . ?
C3 N2 C11 C13 -65.4(4) . . . . ?
C1 N2 C11 C12 -120.6(3) . . . . ?
C3 N2 C11 C12 61.1(4) . . . . ?
C17 N3 C14 C15 1.1(4) . . . . ?
Pd1 N3 C14 C15 -156.2(2) . . . . ?
C17 N3 C14 C23 -173.1(3) . . . . ?
Pd1 N3 C14 C23 29.6(5) . . . . ?
N3 C14 C15 C16 0.1(4) . . . . ?
C23 C14 C15 C16 174.1(3) . . . . ?
N3 C14 C15 C24 177.0(3) . . . . ?
C23 C14 C15 C24 -9.0(5) . . . . ?
C14 C15 C16 C17 -1.2(3) . . . . ?
C24 C15 C16 C17 -177.8(3) . . . . ?
C14 C15 C16 C26 180.0(3) . . . . ?
C24 C15 C16 C26 3.5(6) . . . . ?
C14 N3 C17 C18 167.5(3) . . . . ?
Pd1 N3 C17 C18 -31.8(4) . . . . ?
C14 N3 C17 C16 -1.9(4) . . . . ?
Pd1 N3 C17 C16 158.9(2) . . . . ?
C15 C16 C17 C18 -167.0(3) . . . . ?
C26 C16 C17 C18 11.9(5) . . . . ?
C15 C16 C17 N3 2.0(4) . . . . ?
C26 C16 C17 N3 -179.2(3) . . . . ?
N3 C17 C18 C19 -2.5(5) . . . . ?
C16 C17 C18 C19 165.0(3) . . . . ?
C17 C18 C19 N4 8.5(6) . . . . ?
C17 C18 C19 C20 -161.9(3) . . . . ?
C22 N4 C19 C18 -173.9(3) . . . . ?
Pd1 N4 C19 C18 21.9(4) . . . . ?
C22 N4 C19 C20 -2.2(4) . . . . ?
Pd1 N4 C19 C20 -166.3(2) . . . . ?
C18 C19 C20 C21 173.8(3) . . . . ?
N4 C19 C20 C21 2.2(4) . . . . ?
C18 C19 C20 C27 -4.0(5) . . . . ?
N4 C19 C20 C27 -175.6(3) . . . . ?
C19 C20 C21 C22 -1.4(4) . . . . ?
C27 C20 C21 C22 176.3(3) . . . . ?
C19 C20 C21 C28 176.0(3) . . . . ?
C27 C20 C21 C28 -6.4(6) . . . . ?
C19 N4 C22 C21 1.3(4) . . . . ?
Pd1 N4 C22 C21 162.7(2) . . . . ?
C19 N4 C22 C30 176.7(3) . . . . ?
Pd1 N4 C22 C30 -21.9(5) . . . . ?
C20 C21 C22 N4 0.1(4) . . . . ?
C28 C21 C22 N4 -177.5(3) . . . . ?
C20 C21 C22 C30 -175.1(3) . . . . ?
C28 C21 C22 C30 7.3(5) . . . . ?
C16 C15 C24 O1 164.0(4) . . . . ?
C14 C15 C24 O1 -12.1(5) . . . . ?
C16 C15 C24 C25 -16.8(5) . . . . ?
C14 C15 C24 C25 167.1(3) . . . . ?
C20 C21 C28 O2 -150.4(4) . . . . ?
C22 C21 C28 O2 26.6(5) . . . . ?
C20 C21 C28 C29 30.2(5) . . . . ?
C22 C21 C28 C29 -152.8(3) . . . . ?

_refine_diff_density_max         1.200
_refine_diff_density_min         -1.000
_refine_diff_density_rms         0.116

####################################################################### 
# 
# 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_RD014
_database_code_depnum_ccdc_archive 'CCDC 1898706'
loop_
_audit_author_name
_audit_author_address
'Katherine Robertson'
;Saint Mary's University
Canada
;
_audit_update_record             
;
2019-02-21 deposited with the CCDC.	2019-04-23 downloaded from the CCDC.
;

#==============================================================================


_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C28 H29 Br N4 O Pd), 3(C H Cl3)'
_chemical_formula_sum            'C59 H61 Br2 Cl9 N8 O2 Pd2'
_chemical_formula_weight         1605.81

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'
Cl Cl 0.1484 0.1585 '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'
O O 0.0106 0.0060 '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'

_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                   15.098(3)
_cell_length_b                   9.6150(18)
_cell_length_c                   23.539(4)
_cell_angle_alpha                90
_cell_angle_beta                 108.426(2)
_cell_angle_gamma                90
_cell_volume                     3241.9(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    125(2)
_cell_measurement_reflns_used    9890
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      28.61

_exptl_crystal_description       rod
_exptl_crystal_colour            gold-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_F_000             1604
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    2.206
_shelx_estimated_absorpt_T_min   0.472
_shelx_estimated_absorpt_T_max   0.898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6365
_exptl_absorpt_correction_T_max  0.7458
_exptl_absorpt_process_details   'SADABS; Bruker 2009'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      125(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            38464
_diffrn_reflns_av_unetI/netI     0.0376
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         1.422
_diffrn_reflns_theta_max         28.900
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8098
_reflns_number_gt                6401
_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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_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)+(0.0298P)²+3.2258P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8098
_refine_ls_number_parameters     460
_refine_ls_number_restraints     67
_refine_ls_R_factor_all          0.0479
_refine_ls_R_factor_gt           0.0314
_refine_ls_wR_factor_ref         0.0728
_refine_ls_wR_factor_gt          0.0667
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.018
_refine_ls_shift/su_max          0.002
_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
Pd1 Pd 0.21803(2) 0.49346(2) 0.33118(2) 0.01290(5) Uani 1 1 d . . . . .
Br1 Br 0.18485(2) 0.61613(3) 0.41258(2) 0.02474(7) Uani 1 1 d . . . . .
C29 C 0.4765(2) 0.4889(3) 0.34786(13) 0.0303(7) Uani 1 1 d D . . . .
H29 H 0.413612 0.532585 0.330271 0.036 Uiso 1 1 calc R U . A 1
Cl1A Cl 0.5610(4) 0.5917(6) 0.3303(2) 0.0366(9) Uani 0.81(3) 1 d D U P B 1
Cl2A Cl 0.5011(4) 0.4718(6) 0.42603(12) 0.0419(7) Uani 0.81(3) 1 d D U P B 1
Cl3A Cl 0.4763(4) 0.3232(3) 0.3160(3) 0.0354(7) Uani 0.81(3) 1 d D U P B 1
Cl1B Cl 0.5506(14) 0.616(2) 0.3336(9) 0.028(3) Uani 0.19(3) 1 d D U P B 2
Cl2B Cl 0.4818(15) 0.519(4) 0.4230(6) 0.052(4) Uani 0.19(3) 1 d D U P B 2
Cl3B Cl 0.4766(18) 0.3170(17) 0.3256(14) 0.048(4) Uani 0.19(3) 1 d D U P B 2
C30A C -0.0068(12) 1.026(2) 0.0241(9) 0.034(5) Uani 0.119(7) 1 d D U P C -1
H30A H -0.041389 1.057456 0.051727 0.041 Uiso 0.119(7) 1 calc R U P C -1
Cl4A Cl 0.1151(8) 1.029(2) 0.0605(5) 0.061(4) Uani 0.119(7) 1 d D U P C -1
Cl5A Cl -0.0334(18) 1.1327(15) -0.0403(8) 0.030(4) Uani 0.119(7) 1 d D U P C -1
Cl6A Cl -0.0424(15) 0.8571(19) -0.0036(13) 0.077(4) Uani 0.119(7) 1 d D U P C
-1
C30B C -0.0358(6) 0.9945(9) -0.0012(4) 0.040(3) Uani 0.381(7) 1 d D U P C -2
H30B H -0.077812 1.021350 0.022442 0.049 Uiso 0.381(7) 1 calc R U P C -2
Cl4B Cl 0.0524(7) 0.8892(10) 0.0431(4) 0.084(3) Uani 0.381(7) 1 d D U P C -2
Cl5B Cl 0.0064(5) 1.1465(5) -0.0246(3) 0.0511(16) Uani 0.381(7) 1 d D U P C -2
Cl6B Cl -0.1017(4) 0.8978(7) -0.06450(17) 0.0604(13) Uani 0.381(7) 1 d D U P C
-2
O1 O 0.37122(15) 0.6983(2) -0.00396(8) 0.0273(4) Uani 1 1 d D . . . .
H1O H 0.334(2) 0.756(3) -0.0221(14) 0.041 Uiso 1 1 d D U . . .
N1 N 0.07085(14) 0.2899(2) 0.33080(9) 0.0150(4) Uani 1 1 d . . . . .
N2 N 0.19917(14) 0.2442(2) 0.40300(9) 0.0159(4) Uani 1 1 d . . . . .
N3 N 0.27279(15) 0.6654(2) 0.30172(9) 0.0166(4) Uani 1 1 d . . . . .
N4 N 0.24206(14) 0.3795(2) 0.26529(9) 0.0150(4) Uani 1 1 d . . . . .
C1 C 0.15982(17) 0.3318(2) 0.35718(11) 0.0147(5) Uani 1 1 d . . . . .
C2 C 0.05191(18) 0.1726(3) 0.36001(11) 0.0174(5) Uani 1 1 d . . . . .
C3 C 0.13425(18) 0.1432(3) 0.40618(11) 0.0177(5) Uani 1 1 d . . . . .
C4 C 0.1399(2) 0.0316(3) 0.44509(13) 0.0242(6) Uani 1 1 d . . . . .
H4 H 0.196038 0.010704 0.476196 0.029 Uiso 1 1 calc R U . . .
C5 C 0.0600(2) -0.0471(3) 0.43629(14) 0.0296(7) Uani 1 1 d . . . . .
H5 H 0.061490 -0.123649 0.462113 0.035 Uiso 1 1 calc R U . . .
C6 C -0.0226(2) -0.0175(3) 0.39058(14) 0.0278(6) Uani 1 1 d . . . . .
H6 H -0.076174 -0.073496 0.386270 0.033 Uiso 1 1 calc R U . . .
C7 C -0.02808(19) 0.0921(3) 0.35132(13) 0.0227(6) Uani 1 1 d . . . . .
H7 H -0.084025 0.111472 0.319801 0.027 Uiso 1 1 calc R U . . .
C8 C 0.00539(17) 0.3632(3) 0.27898(11) 0.0170(5) Uani 1 1 d . . . . .
H8 H 0.040327 0.442766 0.268815 0.020 Uiso 1 1 calc R U . . .
C9 C -0.07569(19) 0.4245(3) 0.29598(13) 0.0266(6) Uani 1 1 d . . . . .
H9A H -0.112657 0.349138 0.305180 0.040 Uiso 1 1 calc R U . . .
H9B H -0.115186 0.479610 0.262483 0.040 Uiso 1 1 calc R U . . .
H9C H -0.051444 0.484325 0.331209 0.040 Uiso 1 1 calc R U . . .
C10 C -0.02617(19) 0.2701(3) 0.22424(12) 0.0244(6) Uani 1 1 d . . . . .
H10A H 0.028450 0.237853 0.213981 0.037 Uiso 1 1 calc R U . . .
H10B H -0.067507 0.322536 0.190512 0.037 Uiso 1 1 calc R U . . .
H10C H -0.059836 0.189849 0.232845 0.037 Uiso 1 1 calc R U . . .
C11 C 0.29558(18) 0.2613(3) 0.44385(12) 0.0205(5) Uani 1 1 d . . . . .
H11 H 0.320571 0.349091 0.431981 0.025 Uiso 1 1 calc R U . . .
C12 C 0.2968(2) 0.2798(3) 0.50831(12) 0.0306(7) Uani 1 1 d . . . . .
H12A H 0.255882 0.357343 0.510541 0.046 Uiso 1 1 calc R U . . .
H12B H 0.360639 0.299701 0.533825 0.046 Uiso 1 1 calc R U . . .
H12C H 0.274643 0.194359 0.522069 0.046 Uiso 1 1 calc R U . . .
C13 C 0.3579(2) 0.1435(3) 0.43599(14) 0.0286(6) Uani 1 1 d . . . . .
H13A H 0.335899 0.055333 0.447630 0.043 Uiso 1 1 calc R U . . .
H13B H 0.422219 0.160588 0.461299 0.043 Uiso 1 1 calc R U . . .
H13C H 0.355590 0.138516 0.393967 0.043 Uiso 1 1 calc R U . . .
C14 C 0.29593(18) 0.7877(3) 0.33022(12) 0.0192(5) Uani 1 1 d . . . . .
H14 H 0.288173 0.809279 0.367750 0.023 Uiso 1 1 calc R U . . .
C15 C 0.33312(19) 0.8796(3) 0.29717(12) 0.0225(6) Uani 1 1 d . . . . .
H15 H 0.354618 0.971675 0.308200 0.027 Uiso 1 1 calc R U . . .
C16 C 0.33244(18) 0.8111(3) 0.24602(12) 0.0192(5) Uani 1 1 d . . . . .
H16 H 0.353239 0.846819 0.214806 0.023 Uiso 1 1 calc R U . . .
C17 C 0.29467(17) 0.6760(3) 0.24838(11) 0.0150(5) Uani 1 1 d . . . . .
C18 C 0.28735(17) 0.5672(3) 0.20768(11) 0.0154(5) Uani 1 1 d . . . . .
C19 C 0.26300(17) 0.4290(3) 0.21557(11) 0.0157(5) Uani 1 1 d . . . . .
C20 C 0.26062(18) 0.3151(3) 0.17656(12) 0.0190(5) Uani 1 1 d . . . . .
H20 H 0.270496 0.319561 0.138690 0.023 Uiso 1 1 calc R U . . .
C21 C 0.24138(19) 0.1972(3) 0.20373(12) 0.0215(6) Uani 1 1 d . . . . .
H21 H 0.236441 0.104750 0.188781 0.026 Uiso 1 1 calc R U . . .
C22 C 0.23053(18) 0.2414(3) 0.25814(12) 0.0197(5) Uani 1 1 d . . . . .
H22 H 0.216788 0.181139 0.286240 0.024 Uiso 1 1 calc R U . . .
C23 C 0.31004(18) 0.6011(3) 0.15210(11) 0.0171(5) Uani 1 1 d . . . . .
C24 C 0.26055(19) 0.7052(3) 0.11413(12) 0.0220(6) Uani 1 1 d . . . . .
H24 H 0.212629 0.753652 0.124083 0.026 Uiso 1 1 calc R U . . .
C25 C 0.2798(2) 0.7396(3) 0.06205(12) 0.0246(6) Uani 1 1 d . . . . .
H25 H 0.245541 0.811282 0.036741 0.030 Uiso 1 1 calc R U . . .
C26 C 0.34951(19) 0.6690(3) 0.04704(11) 0.0217(6) Uani 1 1 d . . . . .
C27 C 0.39951(19) 0.5645(3) 0.08411(12) 0.0215(6) Uani 1 1 d . . . . .
H27 H 0.447001 0.515878 0.073765 0.026 Uiso 1 1 calc R U . . .
C28 C 0.38020(18) 0.5312(3) 0.13620(11) 0.0185(5) Uani 1 1 d . . . . .
H28 H 0.415000 0.459937 0.161521 0.022 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
Pd1 C1 1.976(2) . ?
Pd1 N4 2.023(2) . ?
Pd1 N3 2.064(2) . ?
Pd1 Br1 2.4332(5) . ?
C29 Cl3B 1.734(13) . ?
C29 Cl3A 1.760(4) . ?
C29 Cl1B 1.763(13) . ?
C29 Cl1A 1.763(5) . ?
C29 Cl2A 1.766(4) . ?
C29 Cl2B 1.769(11) . ?
C29 H29 1.0000 . ?
C30A Cl4A 1.767(14) . ?
C30A Cl5A 1.768(14) . ?
C30A Cl6A 1.769(14) . ?
C30A H30A 1.0000 . ?
C30B Cl4B 1.734(10) . ?
C30B Cl5B 1.752(9) . ?
C30B Cl6B 1.771(9) . ?
C30B H30B 1.0000 . ?
O1 C26 1.370(3) . ?
O1 H1O 0.813(18) . ?
N1 C1 1.351(3) . ?
N1 C2 1.396(3) . ?
N1 C8 1.483(3) . ?
N2 C1 1.349(3) . ?
N2 C3 1.399(3) . ?
N2 C11 1.478(3) . ?
N3 C14 1.344(3) . ?
N3 C17 1.399(3) . ?
N4 C22 1.343(3) . ?
N4 C19 1.390(3) . ?
C2 C7 1.394(4) . ?
C2 C3 1.397(4) . ?
C3 C4 1.396(4) . ?
C4 C5 1.383(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.396(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.387(4) . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C10 1.517(3) . ?
C8 C9 1.522(4) . ?
C8 H8 1.0000 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.520(4) . ?
C11 C12 1.522(4) . ?
C11 H11 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C15 1.406(4) . ?
C14 H14 0.9500 . ?
C15 C16 1.370(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.426(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.400(3) . ?
C18 C19 1.406(3) . ?
C18 C23 1.489(3) . ?
C19 C20 1.422(3) . ?
C20 C21 1.377(4) . ?
C20 H20 0.9500 . ?
C21 C22 1.407(4) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.392(4) . ?
C23 C28 1.402(3) . ?
C24 C25 1.387(4) . ?
C24 H24 0.9500 . ?
C25 C26 1.388(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.387(4) . ?
C27 C28 1.385(4) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?

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
C1 Pd1 N4 90.94(9) . . ?
C1 Pd1 N3 177.36(9) . . ?
N4 Pd1 N3 89.34(8) . . ?
C1 Pd1 Br1 85.12(7) . . ?
N4 Pd1 Br1 176.05(6) . . ?
N3 Pd1 Br1 94.60(6) . . ?
Cl3B C29 Cl1B 123.0(15) . . ?
Cl3A C29 Cl1A 108.2(4) . . ?
Cl3A C29 Cl2A 109.3(3) . . ?
Cl1A C29 Cl2A 111.6(3) . . ?
Cl3B C29 Cl2B 117.0(12) . . ?
Cl1B C29 Cl2B 104.3(13) . . ?
Cl3A C29 H29 109.3 . . ?
Cl1A C29 H29 109.3 . . ?
Cl2A C29 H29 109.3 . . ?
Cl4A C30A Cl5A 109.0(14) . . ?
Cl4A C30A Cl6A 110.0(13) . . ?
Cl5A C30A Cl6A 104.8(14) . . ?
Cl4A C30A H30A 111.0 . . ?
Cl5A C30A H30A 111.0 . . ?
Cl6A C30A H30A 111.0 . . ?
Cl4B C30B Cl5B 112.9(6) . . ?
Cl4B C30B Cl6B 108.6(6) . . ?
Cl5B C30B Cl6B 109.6(5) . . ?
Cl4B C30B H30B 108.5 . . ?
Cl5B C30B H30B 108.5 . . ?
Cl6B C30B H30B 108.5 . . ?
C26 O1 H1O 106(3) . . ?
C1 N1 C2 110.1(2) . . ?
C1 N1 C8 122.9(2) . . ?
C2 N1 C8 127.0(2) . . ?
C1 N2 C3 109.7(2) . . ?
C1 N2 C11 123.0(2) . . ?
C3 N2 C11 127.2(2) . . ?
C14 N3 C17 106.6(2) . . ?
C14 N3 Pd1 127.00(17) . . ?
C17 N3 Pd1 126.39(16) . . ?
C22 N4 C19 106.7(2) . . ?
C22 N4 Pd1 125.75(17) . . ?
C19 N4 Pd1 127.14(16) . . ?
N2 C1 N1 107.7(2) . . ?
N2 C1 Pd1 127.74(18) . . ?
N1 C1 Pd1 124.57(18) . . ?
C7 C2 N1 132.8(2) . . ?
C7 C2 C3 121.2(2) . . ?
N1 C2 C3 106.0(2) . . ?
C4 C3 C2 121.4(2) . . ?
C4 C3 N2 132.1(2) . . ?
C2 C3 N2 106.5(2) . . ?
C5 C4 C3 116.9(3) . . ?
C5 C4 H4 121.5 . . ?
C3 C4 H4 121.5 . . ?
C4 C5 C6 121.9(3) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C7 C6 C5 121.3(3) . . ?
C7 C6 H6 119.3 . . ?
C5 C6 H6 119.3 . . ?
C6 C7 C2 117.2(3) . . ?
C6 C7 H7 121.4 . . ?
C2 C7 H7 121.4 . . ?
N1 C8 C10 111.5(2) . . ?
N1 C8 C9 110.5(2) . . ?
C10 C8 C9 112.9(2) . . ?
N1 C8 H8 107.2 . . ?
C10 C8 H8 107.2 . . ?
C9 C8 H8 107.2 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 C13 111.0(2) . . ?
N2 C11 C12 111.1(2) . . ?
C13 C11 C12 113.3(2) . . ?
N2 C11 H11 107.0 . . ?
C13 C11 H11 107.0 . . ?
C12 C11 H11 107.0 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C14 C15 111.1(2) . . ?
N3 C14 H14 124.5 . . ?
C15 C14 H14 124.5 . . ?
C16 C15 C14 106.9(2) . . ?
C16 C15 H15 126.6 . . ?
C14 C15 H15 126.6 . . ?
C15 C16 C17 107.2(2) . . ?
C15 C16 H16 126.4 . . ?
C17 C16 H16 126.4 . . ?
N3 C17 C18 124.7(2) . . ?
N3 C17 C16 108.2(2) . . ?
C18 C17 C16 126.9(2) . . ?
C17 C18 C19 125.7(2) . . ?
C17 C18 C23 116.6(2) . . ?
C19 C18 C23 117.7(2) . . ?
N4 C19 C18 125.0(2) . . ?
N4 C19 C20 108.3(2) . . ?
C18 C19 C20 126.6(2) . . ?
C21 C20 C19 107.5(2) . . ?
C21 C20 H20 126.3 . . ?
C19 C20 H20 126.3 . . ?
C20 C21 C22 106.1(2) . . ?
C20 C21 H21 127.0 . . ?
C22 C21 H21 127.0 . . ?
N4 C22 C21 111.4(2) . . ?
N4 C22 H22 124.3 . . ?
C21 C22 H22 124.3 . . ?
C24 C23 C28 118.1(2) . . ?
C24 C23 C18 119.7(2) . . ?
C28 C23 C18 122.2(2) . . ?
C25 C24 C23 121.3(3) . . ?
C25 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C24 C25 C26 119.7(3) . . ?
C24 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
O1 C26 C27 117.8(2) . . ?
O1 C26 C25 122.2(3) . . ?
C27 C26 C25 120.0(2) . . ?
C28 C27 C26 120.0(2) . . ?
C28 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C27 C28 C23 120.9(2) . . ?
C27 C28 H28 119.5 . . ?
C23 C28 H28 119.5 . . ?

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
C3 N2 C1 N1 0.2(3) . . . . ?
C11 N2 C1 N1 -177.5(2) . . . . ?
C3 N2 C1 Pd1 -179.78(18) . . . . ?
C11 N2 C1 Pd1 2.6(3) . . . . ?
C2 N1 C1 N2 0.0(3) . . . . ?
C8 N1 C1 N2 179.1(2) . . . . ?
C2 N1 C1 Pd1 179.93(17) . . . . ?
C8 N1 C1 Pd1 -1.0(3) . . . . ?
C1 N1 C2 C7 178.8(3) . . . . ?
C8 N1 C2 C7 -0.3(4) . . . . ?
C1 N1 C2 C3 -0.1(3) . . . . ?
C8 N1 C2 C3 -179.2(2) . . . . ?
C7 C2 C3 C4 0.5(4) . . . . ?
N1 C2 C3 C4 179.5(2) . . . . ?
C7 C2 C3 N2 -178.8(2) . . . . ?
N1 C2 C3 N2 0.2(3) . . . . ?
C1 N2 C3 C4 -179.5(3) . . . . ?
C11 N2 C3 C4 -2.0(5) . . . . ?
C1 N2 C3 C2 -0.2(3) . . . . ?
C11 N2 C3 C2 177.3(2) . . . . ?
C2 C3 C4 C5 -0.8(4) . . . . ?
N2 C3 C4 C5 178.3(3) . . . . ?
C3 C4 C5 C6 0.2(4) . . . . ?
C4 C5 C6 C7 0.7(5) . . . . ?
C5 C6 C7 C2 -1.0(4) . . . . ?
N1 C2 C7 C6 -178.3(3) . . . . ?
C3 C2 C7 C6 0.4(4) . . . . ?
C1 N1 C8 C10 118.0(3) . . . . ?
C2 N1 C8 C10 -63.0(3) . . . . ?
C1 N1 C8 C9 -115.5(3) . . . . ?
C2 N1 C8 C9 63.4(3) . . . . ?
C1 N2 C11 C13 -113.0(3) . . . . ?
C3 N2 C11 C13 69.8(3) . . . . ?
C1 N2 C11 C12 120.0(3) . . . . ?
C3 N2 C11 C12 -57.2(3) . . . . ?
C17 N3 C14 C15 -0.2(3) . . . . ?
Pd1 N3 C14 C15 178.70(18) . . . . ?
N3 C14 C15 C16 0.3(3) . . . . ?
C14 C15 C16 C17 -0.2(3) . . . . ?
C14 N3 C17 C18 175.2(2) . . . . ?
Pd1 N3 C17 C18 -3.7(4) . . . . ?
C14 N3 C17 C16 0.1(3) . . . . ?
Pd1 N3 C17 C16 -178.84(16) . . . . ?
C15 C16 C17 N3 0.1(3) . . . . ?
C15 C16 C17 C18 -174.9(3) . . . . ?
N3 C17 C18 C19 -4.4(4) . . . . ?
C16 C17 C18 C19 169.8(2) . . . . ?
N3 C17 C18 C23 177.4(2) . . . . ?
C16 C17 C18 C23 -8.4(4) . . . . ?
C22 N4 C19 C18 -174.8(2) . . . . ?
Pd1 N4 C19 C18 11.9(3) . . . . ?
C22 N4 C19 C20 2.0(3) . . . . ?
Pd1 N4 C19 C20 -171.39(16) . . . . ?
C17 C18 C19 N4 0.2(4) . . . . ?
C23 C18 C19 N4 178.4(2) . . . . ?
C17 C18 C19 C20 -175.9(3) . . . . ?
C23 C18 C19 C20 2.3(4) . . . . ?
N4 C19 C20 C21 -1.9(3) . . . . ?
C18 C19 C20 C21 174.7(2) . . . . ?
C19 C20 C21 C22 1.1(3) . . . . ?
C19 N4 C22 C21 -1.3(3) . . . . ?
Pd1 N4 C22 C21 172.20(17) . . . . ?
C20 C21 C22 N4 0.1(3) . . . . ?
C17 C18 C23 C24 -58.1(3) . . . . ?
C19 C18 C23 C24 123.5(3) . . . . ?
C17 C18 C23 C28 121.9(3) . . . . ?
C19 C18 C23 C28 -56.4(3) . . . . ?
C28 C23 C24 C25 -0.1(4) . . . . ?
C18 C23 C24 C25 179.9(2) . . . . ?
C23 C24 C25 C26 0.3(4) . . . . ?
C24 C25 C26 O1 179.7(2) . . . . ?
C24 C25 C26 C27 -0.1(4) . . . . ?
O1 C26 C27 C28 179.9(2) . . . . ?
C25 C26 C27 C28 -0.3(4) . . . . ?
C26 C27 C28 C23 0.4(4) . . . . ?
C24 C23 C28 C27 -0.2(4) . . . . ?
C18 C23 C28 C27 179.7(2) . . . . ?

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
O1 H1O Br1 0.813(18) 2.60(2) 3.386(2) 165(3) 4_575 yes

_refine_diff_density_max         0.610
_refine_diff_density_min         -0.855
_refine_diff_density_rms         0.092

