# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_Pd(NHC)(monopegtrz)Br2
_database_code_depnum_ccdc_archive 'CCDC 1045884'
_audit_update_record             
;
2015-01-28 deposited with the CCDC.
2015-05-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C27 H37 Br2 N5 Pd'
_chemical_formula_weight         697.83

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

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

_cell_length_a                   8.90910(10)
_cell_length_b                   30.6079(4)
_cell_length_c                   10.68450(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2913.54(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.0(1)
_cell_measurement_reflns_used    10743
_cell_measurement_theta_min      5.1410
_cell_measurement_theta_max      76.5380

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_F_000             1400
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_absorpt_coefficient_mu    8.528
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.791
_exptl_absorpt_correction_T_max  0.929
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100.0(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1725
_diffrn_reflns_number            16208
_diffrn_reflns_av_unetI/netI     0.0259
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_theta_min         4.383
_diffrn_reflns_theta_max         76.761
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.650
_diffrn_reflns_point_group_measured_fraction_full 0.662
_reflns_number_total             4004
_reflns_number_gt                3914
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.267
_reflns_Friedel_fraction_max     0.291
_reflns_Friedel_fraction_full    0.295

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_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)+(0.0414P)²+4.4415P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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_abs_structure_details 
;
 Flack x determined using 815 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.485(7)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         4004
_refine_ls_number_parameters     321
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0276
_refine_ls_R_factor_gt           0.0268
_refine_ls_wR_factor_ref         0.0708
_refine_ls_wR_factor_gt          0.0702
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.000
_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 0.71084(3) 0.12711(2) 0.42757(4) 0.01478(9) Uani 1 1 d . . . . .
Br2 Br 0.90081(6) 0.13460(2) 0.26432(6) 0.02709(13) Uani 1 1 d . . . . .
Br1 Br 0.53043(5) 0.11187(2) 0.59250(5) 0.02211(12) Uani 1 1 d . . . . .
N3 N 0.6711(4) 0.19511(13) 0.4331(5) 0.0182(8) Uani 1 1 d . . . . .
C13 C 0.7443(4) 0.06397(15) 0.4188(6) 0.0148(8) Uani 1 1 d . . . . .
N5 N 0.7075(5) 0.25917(16) 0.5012(4) 0.0208(9) Uani 1 1 d . . . . .
N1 N 0.6685(4) 0.03502(14) 0.3475(4) 0.0161(8) Uani 1 1 d . . . . .
C1 C 0.7137(5) -0.00740(18) 0.3783(5) 0.0176(10) Uani 1 1 d . . . . .
C14 C 0.4121(7) 0.2386(2) 0.1876(6) 0.0313(13) Uani 1 1 d . . . . .
H14 H 0.4520 0.2674 0.1857 0.038 Uiso 1 1 calc R U . . .
N4 N 0.7502(5) 0.21816(15) 0.5152(5) 0.0211(9) Uani 1 1 d . . . . .
N2 N 0.8406(4) 0.04168(15) 0.4918(4) 0.0168(8) Uani 1 1 d . . . . .
C22 C 0.7743(6) 0.29425(19) 0.5790(6) 0.0258(11) Uani 1 1 d . . . . .
H22A H 0.8444 0.3117 0.5273 0.031 Uiso 1 1 calc R U . . .
H22B H 0.8325 0.2809 0.6481 0.031 Uiso 1 1 calc R U . . .
C20 C 0.5783(6) 0.22195(18) 0.3665(5) 0.0202(10) Uani 1 1 d . . . . .
C19 C 0.4680(6) 0.20817(18) 0.2730(6) 0.0230(10) Uani 1 1 d . . . . .
C11 C 0.9451(5) 0.06262(18) 0.5794(5) 0.0204(10) Uani 1 1 d . . . . .
H11 H 0.9239 0.0947 0.5772 0.025 Uiso 1 1 calc R U . . .
C8 C 0.5537(5) 0.04833(18) 0.2550(5) 0.0209(10) Uani 1 1 d . . . . .
H8 H 0.5517 0.0810 0.2535 0.025 Uiso 1 1 calc R U . . .
C12 C 1.1064(6) 0.0563(2) 0.5341(7) 0.0320(14) Uani 1 1 d . . . . .
H12A H 1.1319 0.0252 0.5365 0.048 Uiso 1 1 calc R U . . .
H12B H 1.1749 0.0726 0.5887 0.048 Uiso 1 1 calc R U . . .
H12C H 1.1156 0.0671 0.4482 0.048 Uiso 1 1 calc R U . . .
C18 C 0.4068(6) 0.16619(18) 0.2750(6) 0.0236(11) Uani 1 1 d . . . . .
H18 H 0.4418 0.1455 0.3344 0.028 Uiso 1 1 calc R U . . .
C16 C 0.2412(7) 0.1850(2) 0.1054(7) 0.0360(14) Uani 1 1 d . . . . .
H16 H 0.1654 0.1770 0.0473 0.043 Uiso 1 1 calc R U . . .
C17 C 0.2948(6) 0.1545(2) 0.1906(6) 0.0300(13) Uani 1 1 d . . . . .
H17 H 0.2552 0.1257 0.1912 0.036 Uiso 1 1 calc R U . . .
C21 C 0.6037(5) 0.26376(17) 0.4095(6) 0.0231(10) Uani 1 1 d . . . . .
H21 H 0.5583 0.2900 0.3811 0.028 Uiso 1 1 calc R U . . .
C10 C 0.9171(7) 0.0473(2) 0.7131(6) 0.0293(13) Uani 1 1 d . . . . .
H10A H 0.8121 0.0528 0.7357 0.044 Uiso 1 1 calc R U . . .
H10B H 0.9831 0.0633 0.7704 0.044 Uiso 1 1 calc R U . . .
H10C H 0.9379 0.0160 0.7193 0.044 Uiso 1 1 calc R U . . .
C15 C 0.2980(8) 0.2269(2) 0.1053(7) 0.0405(16) Uani 1 1 d . . . . .
H15 H 0.2589 0.2479 0.0485 0.049 Uiso 1 1 calc R U . . .
C4 C 0.8497(6) -0.07987(19) 0.4792(5) 0.0254(11) Uani 1 1 d . . . . .
H4 H 0.8967 -0.1053 0.5118 0.030 Uiso 1 1 calc R U . . .
C6 C 0.8256(5) -0.00285(17) 0.4689(5) 0.0159(9) Uani 1 1 d . . . . .
C9 C 0.5945(7) 0.0329(2) 0.1238(5) 0.0303(13) Uani 1 1 d . . . . .
H9A H 0.6925 0.0449 0.1002 0.045 Uiso 1 1 calc R U . . .
H9B H 0.5182 0.0430 0.0643 0.045 Uiso 1 1 calc R U . . .
H9C H 0.5991 0.0010 0.1223 0.045 Uiso 1 1 calc R U . . .
C3 C 0.7357(6) -0.08440(18) 0.3911(5) 0.0239(11) Uani 1 1 d . . . . .
H3 H 0.7043 -0.1129 0.3672 0.029 Uiso 1 1 calc R U . . .
C2 C 0.6666(6) -0.04831(18) 0.3374(5) 0.0211(11) Uani 1 1 d . . . . .
H2 H 0.5907 -0.0514 0.2756 0.025 Uiso 1 1 calc R U . . .
C5 C 0.8962(6) -0.03941(19) 0.5203(5) 0.0215(11) Uani 1 1 d . . . . .
H5 H 0.9733 -0.0365 0.5811 0.026 Uiso 1 1 calc R U . . .
C23 C 0.6557(7) 0.3241(2) 0.6332(6) 0.0314(13) Uani 1 1 d . . . . .
H23A H 0.7062 0.3496 0.6718 0.038 Uiso 1 1 calc R U . . .
H23B H 0.5925 0.3352 0.5639 0.038 Uiso 1 1 calc R U . . .
C24 C 0.5546(7) 0.3033(2) 0.7301(6) 0.0314(13) Uani 1 1 d . . . . .
H24A H 0.6166 0.2939 0.8022 0.038 Uiso 1 1 calc R U . . .
H24B H 0.5082 0.2768 0.6934 0.038 Uiso 1 1 calc R U . . .
C27 C 0.2103(8) 0.3445(3) 0.9223(10) 0.058(2) Uani 1 1 d . . . . .
H27A H 0.2536 0.3732 0.9406 0.087 Uiso 1 1 calc R U . . .
H27B H 0.1642 0.3325 0.9982 0.087 Uiso 1 1 calc R U . . .
H27C H 0.1339 0.3474 0.8568 0.087 Uiso 1 1 calc R U . . .
C25 C 0.4314(7) 0.3332(2) 0.7769(7) 0.0339(13) Uani 1 1 d . . . . .
H25A H 0.4779 0.3602 0.8097 0.041 Uiso 1 1 calc R U . . .
H25B H 0.3672 0.3415 0.7051 0.041 Uiso 1 1 calc R U . . .
C26 C 0.3332(8) 0.3138(3) 0.8775(7) 0.0435(17) Uani 1 1 d . . . . .
H26A H 0.3969 0.3057 0.9498 0.052 Uiso 1 1 calc R U . . .
H26B H 0.2864 0.2868 0.8451 0.052 Uiso 1 1 calc R U . . .
C7 C 0.3995(6) 0.0330(2) 0.2976(6) 0.0307(14) Uani 1 1 d . . . . .
H7A H 0.3974 0.0010 0.2997 0.046 Uiso 1 1 calc R U . . .
H7B H 0.3231 0.0436 0.2391 0.046 Uiso 1 1 calc R U . . .
H7C H 0.3787 0.0444 0.3815 0.046 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 C13 1.958(4) . ?
Pd1 N3 2.112(4) . ?
Pd1 Br2 2.4412(6) . ?
Pd1 Br1 2.4303(6) . ?
N3 N4 1.327(7) . ?
N3 C20 1.366(7) . ?
C13 N2 1.345(6) . ?
C13 N1 1.350(7) . ?
N5 N4 1.320(7) . ?
N5 C21 1.354(7) . ?
N5 C22 1.483(7) . ?
N1 C1 1.399(7) . ?
N1 C8 1.480(6) . ?
C1 C2 1.391(8) . ?
C1 C6 1.397(7) . ?
C14 C19 1.396(8) . ?
C14 C15 1.391(9) . ?
N2 C6 1.391(7) . ?
N2 C11 1.468(7) . ?
C22 C23 1.512(8) . ?
C20 C21 1.379(7) . ?
C20 C19 1.464(8) . ?
C19 C18 1.396(7) . ?
C11 C10 1.524(8) . ?
C11 C12 1.529(7) . ?
C8 C9 1.523(8) . ?
C8 C7 1.521(7) . ?
C18 C17 1.392(8) . ?
C16 C15 1.378(9) . ?
C16 C17 1.389(9) . ?
C4 C5 1.378(8) . ?
C4 C3 1.392(9) . ?
C6 C5 1.396(7) . ?
C3 C2 1.388(8) . ?
C23 C24 1.513(9) . ?
C24 C25 1.514(9) . ?
C27 C26 1.519(11) . ?
C25 C26 1.507(10) . ?

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
C13 Pd1 N3 178.6(2) . . ?
C13 Pd1 Br2 87.30(15) . . ?
N3 Pd1 Br2 92.49(13) . . ?
C13 Pd1 Br1 86.91(15) . . ?
N3 Pd1 Br1 93.32(13) . . ?
Br2 Pd1 Br1 174.07(2) . . ?
N4 N3 C20 110.2(4) . . ?
N4 N3 Pd1 117.0(3) . . ?
C20 N3 Pd1 132.8(4) . . ?
N2 C13 N1 108.3(4) . . ?
N2 C13 Pd1 124.7(4) . . ?
N1 C13 Pd1 126.8(4) . . ?
N4 N5 C21 112.2(5) . . ?
N4 N5 C22 120.6(4) . . ?
C21 N5 C22 127.2(5) . . ?
C13 N1 C1 109.4(4) . . ?
C13 N1 C8 122.8(4) . . ?
C1 N1 C8 127.7(4) . . ?
N1 C1 C2 132.4(5) . . ?
N1 C1 C6 106.0(5) . . ?
C2 C1 C6 121.5(5) . . ?
C19 C14 C15 120.1(6) . . ?
N5 N4 N3 106.1(4) . . ?
C13 N2 C6 109.5(4) . . ?
C13 N2 C11 123.6(4) . . ?
C6 N2 C11 126.9(4) . . ?
N5 C22 C23 111.8(4) . . ?
N3 C20 C21 106.6(5) . . ?
N3 C20 C19 126.1(5) . . ?
C21 C20 C19 127.3(5) . . ?
C14 C19 C18 119.0(5) . . ?
C14 C19 C20 119.6(5) . . ?
C18 C19 C20 121.1(5) . . ?
N2 C11 C10 111.1(4) . . ?
N2 C11 C12 109.8(5) . . ?
C10 C11 C12 114.3(5) . . ?
N1 C8 C9 111.4(4) . . ?
N1 C8 C7 109.8(5) . . ?
C9 C8 C7 113.3(5) . . ?
C17 C18 C19 120.5(6) . . ?
C15 C16 C17 120.0(6) . . ?
C18 C17 C16 119.9(6) . . ?
N5 C21 C20 104.9(5) . . ?
C16 C15 C14 120.5(6) . . ?
C5 C4 C3 121.6(5) . . ?
N2 C6 C5 132.3(5) . . ?
N2 C6 C1 106.8(4) . . ?
C5 C6 C1 120.9(5) . . ?
C2 C3 C4 121.6(5) . . ?
C3 C2 C1 116.9(5) . . ?
C4 C5 C6 117.4(5) . . ?
C24 C23 C22 115.0(5) . . ?
C23 C24 C25 113.8(6) . . ?
C26 C25 C24 114.8(6) . . ?
C25 C26 C27 113.6(7) . . ?

_refine_diff_density_max         0.584
_refine_diff_density_min         -0.690
_refine_diff_density_rms         0.077

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_Pd(NHC)(monohextrz)Br2
_database_code_depnum_ccdc_archive 'CCDC 1045885'
_audit_update_record             
;
2015-01-28 deposited with the CCDC.
2015-05-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H35 Br2 N5 O2 Pd'
_chemical_formula_weight         715.81

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

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

_cell_length_a                   9.10290(10)
_cell_length_b                   30.3010(4)
_cell_length_c                   10.33980(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2852.00(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    100.0(1)
_cell_measurement_reflns_used    15308
_cell_measurement_theta_min      4.5160
_cell_measurement_theta_max      76.5900

_exptl_crystal_description       needle
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_F_000             1432
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.06
_exptl_absorpt_coefficient_mu    8.784
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.793
_exptl_absorpt_correction_T_max  0.919
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100.0(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            22580
_diffrn_reflns_av_unetI/netI     0.0314
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         4.518
_diffrn_reflns_theta_max         76.737
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_point_group_measured_fraction_full 0.950
_reflns_number_total             5612
_reflns_number_gt                5424
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.777
_reflns_Friedel_fraction_max     0.864
_reflns_Friedel_fraction_full    0.895

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_solution    SHELXL-2011
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_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)+(0.0415P)²+11.4988P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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_abs_structure_details 
;
 Flack x determined using 2314 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.497(4)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         5612
_refine_ls_number_parameters     330
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0360
_refine_ls_R_factor_gt           0.0347
_refine_ls_wR_factor_ref         0.0880
_refine_ls_wR_factor_gt          0.0874
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_restrained_S_all      1.052
_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 0.69241(5) 0.13030(2) 0.00160(5) 0.01163(11) Uani 1 1 d . . . . .
Br1 Br 0.86744(8) 0.13701(2) -0.17474(8) 0.02143(18) Uani 1 1 d . . . . .
Br2 Br 0.52112(8) 0.11339(2) 0.17779(7) 0.01799(16) Uani 1 1 d . . . . .
N3 N 0.6492(6) 0.19863(16) 0.0136(6) 0.0148(11) Uani 1 1 d . . . . .
C13 C 0.7363(7) 0.06725(19) -0.0003(8) 0.0143(12) Uani 1 1 d . . . . .
N1 N 0.6663(6) 0.03592(18) -0.0698(6) 0.0129(11) Uani 1 1 d . . . . .
N2 N 0.8376(6) 0.04774(19) 0.0735(6) 0.0141(12) Uani 1 1 d . . . . .
N5 N 0.6850(7) 0.26345(19) 0.0830(6) 0.0169(13) Uani 1 1 d . . . . .
C14 C 0.3838(8) 0.2398(2) -0.2333(8) 0.0190(15) Uani 1 1 d . . . . .
H14 H 0.4222 0.2689 -0.2386 0.023 Uiso 1 1 calc R U . . .
C9 C 0.5996(10) 0.0309(3) -0.3008(8) 0.0290(18) Uani 1 1 d . . . . .
H9A H 0.6969 0.0429 -0.3209 0.043 Uiso 1 1 calc R U . . .
H9B H 0.5285 0.0413 -0.3651 0.043 Uiso 1 1 calc R U . . .
H9C H 0.6038 -0.0014 -0.3026 0.043 Uiso 1 1 calc R U . . .
C21 C 0.5751(7) 0.2674(2) -0.0020(8) 0.0169(12) Uani 1 1 d . . . . .
H21 H 0.5243 0.2936 -0.0254 0.020 Uiso 1 1 calc R U . . .
O1 O 0.5593(6) 0.31967(18) 0.3068(7) 0.0313(14) Uani 1 1 d . . . . .
N4 N 0.7315(7) 0.22177(19) 0.0933(6) 0.0174(12) Uani 1 1 d . . . . .
C19 C 0.4396(7) 0.2106(2) -0.1413(7) 0.0148(13) Uani 1 1 d . . . . .
C2 C 0.6843(8) -0.0483(2) -0.0734(7) 0.0178(15) Uani 1 1 d . . . . .
H2 H 0.6092 -0.0536 -0.1352 0.021 Uiso 1 1 calc R U . . .
C15 C 0.2729(8) 0.2268(2) -0.3171(8) 0.0203(14) Uani 1 1 d . . . . .
H15 H 0.2342 0.2471 -0.3782 0.024 Uiso 1 1 calc R U . . .
C23 C 0.6971(9) 0.2978(3) 0.3023(8) 0.0248(17) Uani 1 1 d . . . . .
H23A H 0.6860 0.2672 0.3340 0.030 Uiso 1 1 calc R U . . .
H23B H 0.7680 0.3132 0.3591 0.030 Uiso 1 1 calc R U . . .
C8 C 0.5526(8) 0.0462(2) -0.1669(8) 0.0180(14) Uani 1 1 d . . . . .
H8 H 0.5436 0.0791 -0.1705 0.022 Uiso 1 1 calc R U . . .
C5 C 0.9101(8) -0.0327(2) 0.1111(7) 0.0175(14) Uani 1 1 d . . . . .
H5 H 0.9861 -0.0274 0.1722 0.021 Uiso 1 1 calc R U . . .
C22 C 0.7548(8) 0.2973(2) 0.1640(8) 0.0192(15) Uani 1 1 d . . . . .
H22A H 0.7380 0.3266 0.1246 0.023 Uiso 1 1 calc R U . . .
H22B H 0.8621 0.2920 0.1658 0.023 Uiso 1 1 calc R U . . .
C4 C 0.8732(9) -0.0748(2) 0.0744(7) 0.0204(16) Uani 1 1 d . . . . .
H4 H 0.9245 -0.0991 0.1109 0.025 Uiso 1 1 calc R U . . .
C3 C 0.7610(8) -0.0826(2) -0.0162(8) 0.0206(15) Uani 1 1 d . . . . .
H3 H 0.7371 -0.1122 -0.0387 0.025 Uiso 1 1 calc R U . . .
C20 C 0.5512(8) 0.2253(2) -0.0485(7) 0.0146(13) Uani 1 1 d . . . . .
C1 C 0.7221(7) -0.0055(2) -0.0365(7) 0.0133(13) Uani 1 1 d . . . . .
C16 C 0.2188(8) 0.1842(2) -0.3113(8) 0.0213(15) Uani 1 1 d . . . . .
H16 H 0.1441 0.1751 -0.3698 0.026 Uiso 1 1 calc R U . . .
C7 C 0.4036(9) 0.0283(3) -0.1251(9) 0.0282(18) Uani 1 1 d . . . . .
H7A H 0.4065 -0.0041 -0.1252 0.042 Uiso 1 1 calc R U . . .
H7B H 0.3278 0.0385 -0.1854 0.042 Uiso 1 1 calc R U . . .
H7C H 0.3808 0.0388 -0.0378 0.042 Uiso 1 1 calc R U . . .
C11 C 0.9362(7) 0.0723(2) 0.1620(8) 0.0184(14) Uani 1 1 d . . . . .
H11 H 0.9090 0.1042 0.1551 0.022 Uiso 1 1 calc R U . . .
C6 C 0.8321(8) 0.0023(2) 0.0554(7) 0.0144(13) Uani 1 1 d . . . . .
C18 C 0.3834(8) 0.1675(2) -0.1365(7) 0.0173(14) Uani 1 1 d . . . . .
H18 H 0.4212 0.1471 -0.0752 0.021 Uiso 1 1 calc R U . . .
C17 C 0.2728(8) 0.1546(2) -0.2207(8) 0.0196(15) Uani 1 1 d . . . . .
H17 H 0.2342 0.1255 -0.2163 0.024 Uiso 1 1 calc R U . . .
C25 C 0.3269(9) 0.3287(3) 0.4056(9) 0.0249(16) Uani 1 1 d . . . . .
H25A H 0.3598 0.3532 0.4617 0.030 Uiso 1 1 calc R U . . .
H25B H 0.2918 0.3413 0.3228 0.030 Uiso 1 1 calc R U . . .
C10 C 0.9089(9) 0.0586(3) 0.3013(8) 0.0262(17) Uani 1 1 d . . . . .
H10A H 0.8042 0.0617 0.3213 0.039 Uiso 1 1 calc R U . . .
H10B H 0.9664 0.0775 0.3593 0.039 Uiso 1 1 calc R U . . .
H10C H 0.9385 0.0278 0.3131 0.039 Uiso 1 1 calc R U . . .
C24 C 0.4517(9) 0.2975(3) 0.3812(8) 0.0250(17) Uani 1 1 d . . . . .
H24A H 0.4946 0.2877 0.4644 0.030 Uiso 1 1 calc R U . . .
H24B H 0.4160 0.2712 0.3341 0.030 Uiso 1 1 calc R U . . .
C12 C 1.0957(9) 0.0683(3) 0.1184(9) 0.0291(18) Uani 1 1 d . . . . .
H12A H 1.1279 0.0375 0.1271 0.044 Uiso 1 1 calc R U . . .
H12B H 1.1577 0.0873 0.1723 0.044 Uiso 1 1 calc R U . . .
H12C H 1.1039 0.0774 0.0278 0.044 Uiso 1 1 calc R U . . .
O2 O 0.2128(6) 0.30518(19) 0.4663(6) 0.0322(15) Uani 1 1 d . . . . .
C26 C 0.1017(9) 0.3331(3) 0.5167(10) 0.036(2) Uani 1 1 d . . . . .
H26A H 0.1426 0.3511 0.5868 0.053 Uiso 1 1 calc R U . . .
H26B H 0.0208 0.3151 0.5502 0.053 Uiso 1 1 calc R U . . .
H26C H 0.0651 0.3525 0.4479 0.053 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 C13 1.952(6) . ?
Pd1 N3 2.111(5) . ?
Pd1 Br1 2.4299(9) . ?
Pd1 Br2 2.4520(9) . ?
N3 N4 1.316(8) . ?
N3 C20 1.364(9) . ?
C13 N2 1.335(9) . ?
C13 N1 1.350(9) . ?
N1 C1 1.397(8) . ?
N1 C8 1.476(9) . ?
N2 C6 1.392(9) . ?
N2 C11 1.481(9) . ?
N5 N4 1.336(8) . ?
N5 C21 1.337(10) . ?
N5 C22 1.469(9) . ?
C14 C15 1.388(11) . ?
C14 C19 1.394(10) . ?
C9 C8 1.522(11) . ?
C21 C20 1.383(9) . ?
O1 C24 1.415(10) . ?
O1 C23 1.419(9) . ?
C19 C18 1.403(9) . ?
C19 C20 1.466(10) . ?
C2 C3 1.386(10) . ?
C2 C1 1.394(9) . ?
C15 C16 1.383(10) . ?
C23 C22 1.523(11) . ?
C8 C7 1.524(10) . ?
C5 C4 1.373(10) . ?
C5 C6 1.398(10) . ?
C4 C3 1.407(12) . ?
C1 C6 1.400(10) . ?
C16 C17 1.387(10) . ?
C11 C10 1.519(11) . ?
C11 C12 1.525(11) . ?
C18 C17 1.387(10) . ?
C25 O2 1.407(9) . ?
C25 C24 1.500(11) . ?
O2 C26 1.418(10) . ?

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
C13 Pd1 N3 177.0(3) . . ?
C13 Pd1 Br1 86.6(2) . . ?
N3 Pd1 Br1 94.82(17) . . ?
C13 Pd1 Br2 86.2(2) . . ?
N3 Pd1 Br2 92.46(17) . . ?
Br1 Pd1 Br2 172.71(3) . . ?
N4 N3 C20 110.6(5) . . ?
N4 N3 Pd1 117.0(4) . . ?
C20 N3 Pd1 132.4(5) . . ?
N2 C13 N1 108.6(5) . . ?
N2 C13 Pd1 124.7(5) . . ?
N1 C13 Pd1 126.6(5) . . ?
C13 N1 C1 109.2(6) . . ?
C13 N1 C8 123.0(6) . . ?
C1 N1 C8 127.8(6) . . ?
C13 N2 C6 109.7(6) . . ?
C13 N2 C11 123.3(6) . . ?
C6 N2 C11 127.0(6) . . ?
N4 N5 C21 112.0(6) . . ?
N4 N5 C22 118.5(6) . . ?
C21 N5 C22 129.5(6) . . ?
C15 C14 C19 120.7(6) . . ?
N5 C21 C20 105.3(6) . . ?
C24 O1 C23 114.1(6) . . ?
N3 N4 N5 105.9(6) . . ?
C14 C19 C18 118.8(7) . . ?
C14 C19 C20 120.4(6) . . ?
C18 C19 C20 120.7(6) . . ?
C3 C2 C1 117.2(7) . . ?
C16 C15 C14 119.9(7) . . ?
O1 C23 C22 109.9(7) . . ?
N1 C8 C7 110.8(6) . . ?
N1 C8 C9 110.9(6) . . ?
C7 C8 C9 113.5(7) . . ?
C4 C5 C6 117.7(7) . . ?
N5 C22 C23 113.2(6) . . ?
C5 C4 C3 121.2(7) . . ?
C2 C3 C4 121.6(6) . . ?
N3 C20 C21 106.3(6) . . ?
N3 C20 C19 125.6(6) . . ?
C21 C20 C19 128.1(6) . . ?
C6 C1 C2 121.2(6) . . ?
C6 C1 N1 106.1(6) . . ?
C2 C1 N1 132.7(7) . . ?
C15 C16 C17 120.4(7) . . ?
N2 C11 C10 110.5(6) . . ?
N2 C11 C12 110.7(6) . . ?
C10 C11 C12 114.5(7) . . ?
N2 C6 C1 106.5(6) . . ?
N2 C6 C5 132.5(7) . . ?
C1 C6 C5 121.0(6) . . ?
C17 C18 C19 120.3(7) . . ?
C16 C17 C18 119.9(7) . . ?
O2 C25 C24 108.4(6) . . ?
O1 C24 C25 108.5(6) . . ?
C25 O2 C26 112.8(6) . . ?

_refine_diff_density_max         0.678
_refine_diff_density_min         -0.545
_refine_diff_density_rms         0.085

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_Pd(NHC)(ethynylpyridine)Br2
_database_code_depnum_ccdc_archive 'CCDC 1045886'
_audit_update_record             
;
2015-01-28 deposited with the CCDC.
2015-05-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C20 H23 Br2 N3 Pd'
_chemical_formula_weight         571.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           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                   27.3117(2)
_cell_length_b                   9.98140(10)
_cell_length_c                   16.12290(10)
_cell_angle_alpha                90
_cell_angle_beta                 96.5170(10)
_cell_angle_gamma                90
_cell_volume                     4366.85(6)
_cell_formula_units_Z            8
_cell_measurement_temperature    100.01(1)
_cell_measurement_reflns_used    26212
_cell_measurement_theta_min      4.0370
_cell_measurement_theta_max      74.1390

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.739
_exptl_crystal_F_000             2240
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?

_exptl_crystal_size_max          0.2471
_exptl_crystal_size_mid          0.1819
_exptl_crystal_size_min          0.1652
_exptl_absorpt_coefficient_mu    11.199
_exptl_absorpt_correction_T_min  0.46631
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan

_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100.01(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1725
_diffrn_reflns_number            31042
_diffrn_reflns_av_unetI/netI     0.0158
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.257
_diffrn_reflns_theta_max         74.199
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4419
_reflns_number_gt                4407
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_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)+(0.0279P)²+16.1554P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         4419
_refine_ls_number_parameters     239
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0231
_refine_ls_wR_factor_ref         0.0598
_refine_ls_wR_factor_gt          0.0586
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_restrained_S_all      1.122
_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 0.37584(2) 0.80788(2) 0.09918(2) 0.00651(6) Uani 1 1 d . . . . .
Br2 Br 0.41692(2) 1.02077(3) 0.12779(2) 0.01592(7) Uani 1 1 d . . . . .
Br3 Br 0.33570(2) 0.59101(3) 0.07769(2) 0.01525(7) Uani 1 1 d . . . . .
N1 N 0.30840(7) 0.87482(19) 0.22488(11) 0.0081(4) Uani 1 1 d . . . . .
N3 N 0.40305(7) 0.79960(19) -0.01669(12) 0.0091(4) Uani 1 1 d . . . . .
C18 C 0.44502(8) 0.7341(2) -0.02530(14) 0.0109(4) Uani 1 1 d . . . . .
H18 H 0.4604 0.6850 0.0210 0.013 Uiso 1 1 calc R U . . .
N2 N 0.37507(7) 0.7749(2) 0.28104(12) 0.0109(4) Uani 1 1 d . . . . .
C13 C 0.35134(9) 0.8192(2) 0.20860(14) 0.0093(4) Uani 1 1 d . . . . .
C1 C 0.30459(8) 0.8669(2) 0.31042(14) 0.0079(4) Uani 1 1 d . . . . .
C3 C 0.27674(9) 0.8861(2) 0.44417(15) 0.0125(5) Uani 1 1 d . . . . .
H3 H 0.2529 0.9145 0.4790 0.015 Uiso 1 1 calc R U . . .
C4 C 0.31912(9) 0.8202(3) 0.48009(15) 0.0150(5) Uani 1 1 d . . . . .
H4 H 0.3233 0.8045 0.5386 0.018 Uiso 1 1 calc R U . . .
C20 C 0.55006(10) 0.6050(3) -0.10514(18) 0.0227(6) Uani 1 1 d . . . . .
H20 H 0.5801 0.5579 -0.1072 0.027 Uiso 1 1 calc R U . . .
C7 C 0.26105(11) 1.0753(3) 0.17407(16) 0.0187(5) Uani 1 1 d . . . . .
H7A H 0.2449 1.0851 0.2250 0.028 Uiso 1 1 calc R U . . .
H7B H 0.2396 1.1112 0.1264 0.028 Uiso 1 1 calc R U . . .
H7C H 0.2922 1.1248 0.1803 0.028 Uiso 1 1 calc R U . . .
C17 C 0.46703(9) 0.7346(2) -0.09884(15) 0.0120(5) Uani 1 1 d . . . . .
C8 C 0.27106(9) 0.9282(2) 0.15934(14) 0.0117(5) Uani 1 1 d . . . . .
H8 H 0.2853 0.9215 0.1050 0.014 Uiso 1 1 calc R U . . .
C6 C 0.34718(8) 0.8022(2) 0.34622(14) 0.0098(4) Uani 1 1 d . . . . .
C19 C 0.51271(10) 0.6636(3) -0.10259(16) 0.0163(5) Uani 1 1 d . . . . .
C2 C 0.26857(9) 0.9111(2) 0.35903(14) 0.0101(4) Uani 1 1 d . . . . .
H2 H 0.2398 0.9562 0.3349 0.012 Uiso 1 1 calc R U . . .
C12 C 0.41713(14) 0.5600(4) 0.3145(2) 0.0387(9) Uani 1 1 d . . . . .
H12A H 0.4097 0.5584 0.3725 0.058 Uiso 1 1 calc R U . . .
H12B H 0.4478 0.5111 0.3101 0.058 Uiso 1 1 calc R U . . .
H12C H 0.3902 0.5175 0.2786 0.058 Uiso 1 1 calc R U . . .
C14 C 0.38088(9) 0.8670(3) -0.08243(15) 0.0156(5) Uani 1 1 d . . . . .
H14 H 0.3512 0.9142 -0.0767 0.019 Uiso 1 1 calc R U . . .
C5 C 0.35526(9) 0.7772(3) 0.43203(15) 0.0145(5) Uani 1 1 d . . . . .
H5 H 0.3841 0.7328 0.4564 0.017 Uiso 1 1 calc R U . . .
C15 C 0.39989(11) 0.8699(3) -0.15847(17) 0.0235(6) Uani 1 1 d . . . . .
H15 H 0.3830 0.9167 -0.2044 0.028 Uiso 1 1 calc R U . . .
C11 C 0.42288(10) 0.7048(3) 0.28688(16) 0.0220(6) Uani 1 1 d . . . . .
H11 H 0.4328 0.7014 0.2291 0.026 Uiso 1 1 calc R U . . .
C16 C 0.44356(11) 0.8041(3) -0.16709(17) 0.0202(6) Uani 1 1 d . . . . .
H16 H 0.4573 0.8062 -0.2186 0.024 Uiso 1 1 calc R U . . .
C9 C 0.22471(10) 0.8419(3) 0.15208(17) 0.0204(5) Uani 1 1 d . . . . .
H9A H 0.2335 0.7484 0.1427 0.031 Uiso 1 1 calc R U . . .
H9B H 0.2017 0.8733 0.1051 0.031 Uiso 1 1 calc R U . . .
H9C H 0.2092 0.8484 0.2038 0.031 Uiso 1 1 calc R U . . .
C10 C 0.46249(11) 0.7833(4) 0.3395(2) 0.0375(9) Uani 1 1 d . U . . .
H10A H 0.4660 0.8718 0.3146 0.056 Uiso 1 1 calc R U . . .
H10B H 0.4939 0.7351 0.3419 0.056 Uiso 1 1 calc R U . . .
H10C H 0.4532 0.7937 0.3962 0.056 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 C13 1.960(2) . ?
Pd1 N3 2.0890(19) . ?
Pd1 Br2 2.4227(3) . ?
Pd1 Br3 2.4335(3) . ?
N1 C13 1.350(3) . ?
N1 C1 1.397(3) . ?
N1 C8 1.482(3) . ?
N3 C14 1.340(3) . ?
N3 C18 1.340(3) . ?
C18 C17 1.389(3) . ?
N2 C13 1.345(3) . ?
N2 C6 1.393(3) . ?
N2 C11 1.475(3) . ?
C1 C6 1.397(3) . ?
C1 C2 1.397(3) . ?
C3 C2 1.388(3) . ?
C3 C4 1.398(4) . ?
C4 C5 1.390(3) . ?
C20 C19 1.181(4) . ?
C7 C8 1.518(3) . ?
C17 C16 1.394(4) . ?
C17 C19 1.442(4) . ?
C8 C9 1.525(4) . ?
C6 C5 1.399(3) . ?
C12 C11 1.526(5) . ?
C14 C15 1.385(3) . ?
C15 C16 1.382(4) . ?
C11 C10 1.516(5) . ?

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
C13 Pd1 N3 178.66(9) . . ?
C13 Pd1 Br2 88.62(7) . . ?
N3 Pd1 Br2 90.05(5) . . ?
C13 Pd1 Br3 89.15(7) . . ?
N3 Pd1 Br3 92.17(5) . . ?
Br2 Pd1 Br3 177.143(11) . . ?
C13 N1 C1 109.43(19) . . ?
C13 N1 C8 123.50(19) . . ?
C1 N1 C8 127.00(19) . . ?
C14 N3 C18 118.5(2) . . ?
C14 N3 Pd1 120.84(16) . . ?
C18 N3 Pd1 120.47(16) . . ?
N3 C18 C17 123.0(2) . . ?
C13 N2 C6 109.87(19) . . ?
C13 N2 C11 123.2(2) . . ?
C6 N2 C11 126.9(2) . . ?
N2 C13 N1 108.1(2) . . ?
N2 C13 Pd1 125.64(17) . . ?
N1 C13 Pd1 126.28(17) . . ?
C6 C1 C2 121.4(2) . . ?
C6 C1 N1 106.38(19) . . ?
C2 C1 N1 132.3(2) . . ?
C2 C3 C4 121.8(2) . . ?
C5 C4 C3 121.4(2) . . ?
C18 C17 C16 118.1(2) . . ?
C18 C17 C19 119.6(2) . . ?
C16 C17 C19 122.3(2) . . ?
N1 C8 C7 111.0(2) . . ?
N1 C8 C9 110.5(2) . . ?
C7 C8 C9 113.3(2) . . ?
N2 C6 C1 106.2(2) . . ?
N2 C6 C5 132.3(2) . . ?
C1 C6 C5 121.5(2) . . ?
C20 C19 C17 179.5(3) . . ?
C3 C2 C1 117.0(2) . . ?
N3 C14 C15 121.9(2) . . ?
C4 C5 C6 117.0(2) . . ?
C16 C15 C14 119.6(2) . . ?
N2 C11 C10 111.2(2) . . ?
N2 C11 C12 110.4(2) . . ?
C10 C11 C12 114.6(3) . . ?
C15 C16 C17 118.8(2) . . ?

_refine_diff_density_max         0.663
_refine_diff_density_min         -0.547
_refine_diff_density_rms         0.086

_shelxl_version_number           2014-3

####################################################################### 
# 
# 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_Pd(NHC)(monobntrz)Br2
_database_code_depnum_ccdc_archive 'CCDC 1045887'
_audit_update_record             
;
2015-01-28 deposited with the CCDC.
2015-05-14 downloaded from the CCDC.
;

_audit_block_code                JRW_140
_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H31 Br2 N5 Pd, C1 H2 Cl2'
_chemical_formula_sum            'C29 H33 Br2 Cl2 N5 Pd'
_chemical_formula_weight         788.72

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'x+1/2, -y+1/2, z'

_cell_length_a                   8.9759(2)
_cell_length_b                   29.9396(6)
_cell_length_c                   11.4183(3)
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_volume                     3068.51(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9229
_cell_measurement_theta_min      4.1250
_cell_measurement_theta_max      76.5090

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.707
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1568
_exptl_absorpt_coefficient_mu    9.747
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.1363
_exptl_absorpt_correction_T_max  0.7586
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)' 
;

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Supernova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'Supernova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1725
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            12155
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_theta_min         4.14
_diffrn_reflns_theta_max         76.64
_reflns_number_total             5281
_reflns_number_gt                5127
_reflns_threshold_expression     >2sigma(I)
_diffrn_measured_fraction_theta_max 0.992
_diffrn_reflns_theta_full        76.64
_diffrn_measured_fraction_theta_full 0.992

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  'enCIFer (2011)'

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0093P)²+15.6577P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.011(10)
_refine_ls_number_reflns         5281
_refine_ls_number_parameters     356
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0341
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.0805
_refine_ls_wR_factor_gt          0.0796
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_restrained_S_all      1.101
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         0.740
_refine_diff_density_min         -0.723
_refine_diff_density_rms         0.105

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.28818(4) 0.122326(11) 0.27760(4) 0.01389(8) Uani 1 1 d . . .
Br1 Br 0.11301(7) 0.128139(19) 0.11565(6) 0.02509(14) Uani 1 1 d . . .
Br2 Br 0.45439(7) 0.11154(2) 0.44366(6) 0.02611(14) Uani 1 1 d . . .
Cl19 Cl 0.27873(19) 0.09238(5) 0.7894(2) 0.0363(4) Uani 1 1 d . . .
Cl30 Cl 0.4440(2) 0.17566(6) 0.7902(3) 0.0570(6) Uani 1 1 d . . .
N1 N 0.3212(5) 0.19205(13) 0.2831(6) 0.0210(10) Uani 1 1 d . . .
N2 N 0.2337(6) 0.21384(16) 0.3567(5) 0.0241(12) Uani 1 1 d . . .
N3 N 0.2732(6) 0.25642(16) 0.3478(5) 0.0256(13) Uani 1 1 d . . .
N4 N 0.1578(5) 0.03542(15) 0.3438(4) 0.0152(10) Uani 1 1 d . . .
N5 N 0.3314(5) 0.02737(14) 0.2121(4) 0.0132(9) Uani 1 1 d . . .
C1 C 0.3840(6) 0.26220(17) 0.2714(8) 0.0299(15) Uani 1 1 d . . .
H1 H 0.4318 0.2895 0.2513 0.036 Uiso 1 1 calc R . .
C2 C 0.4147(7) 0.22005(18) 0.2277(6) 0.0232(13) Uani 1 1 d . . .
C3 C 0.5331(7) 0.20785(19) 0.1440(6) 0.0245(14) Uani 1 1 d . . .
C4 C 0.5893(7) 0.2400(2) 0.0686(7) 0.0338(18) Uani 1 1 d . . .
H4 H 0.5483 0.2693 0.0690 0.041 Uiso 1 1 calc R . .
C5 C 0.7057(7) 0.2297(2) -0.0077(7) 0.0345(17) Uani 1 1 d . . .
H5 H 0.7428 0.2517 -0.0600 0.041 Uiso 1 1 calc R . .
C6 C 0.7667(8) 0.1875(2) -0.0072(7) 0.0322(17) Uani 1 1 d . . .
H6 H 0.8480 0.1808 -0.0574 0.039 Uiso 1 1 calc R . .
C7 C 0.7098(7) 0.15485(19) 0.0664(7) 0.0278(15) Uani 1 1 d . . .
H7 H 0.7505 0.1256 0.0646 0.033 Uiso 1 1 calc R . .
C8 C 0.5932(7) 0.16472(18) 0.1433(6) 0.0246(14) Uani 1 1 d . . .
H8 H 0.5553 0.1424 0.1945 0.030 Uiso 1 1 calc R . .
C9 C 0.2108(7) 0.2897(2) 0.4308(8) 0.0369(19) Uani 1 1 d . . .
H9A H 0.1174 0.2781 0.4652 0.044 Uiso 1 1 calc R . .
H9B H 0.1874 0.3177 0.3884 0.044 Uiso 1 1 calc R . .
C10 C 0.3208(7) 0.29903(19) 0.5258(6) 0.0230(13) Uani 1 1 d . . .
C11 C 0.3164(10) 0.2770(2) 0.6321(7) 0.047(2) Uani 1 1 d . . .
H11 H 0.2379 0.2565 0.6477 0.057 Uiso 1 1 calc R . .
C12 C 0.4263(12) 0.2844(2) 0.7171(7) 0.046(2) Uani 1 1 d . . .
H12 H 0.4218 0.2689 0.7895 0.056 Uiso 1 1 calc R . .
C13 C 0.5380(9) 0.3134(2) 0.6973(6) 0.0318(16) Uani 1 1 d . . .
H13 H 0.6107 0.3187 0.7561 0.038 Uiso 1 1 calc R . .
C14 C 0.5465(8) 0.3352(3) 0.5925(7) 0.0382(17) Uani 1 1 d . . .
H14 H 0.6266 0.3551 0.5776 0.046 Uiso 1 1 calc R . .
C15 C 0.4376(8) 0.3282(2) 0.5075(6) 0.0293(15) Uani 1 1 d . . .
H15 H 0.4439 0.3439 0.4353 0.035 Uiso 1 1 calc R . .
C16 C 0.4011(8) 0.1270(2) 0.8687(7) 0.0326(16) Uani 1 1 d . . .
H16A H 0.3545 0.1353 0.9443 0.039 Uiso 1 1 calc R . .
H16B H 0.4940 0.1105 0.8858 0.039 Uiso 1 1 calc R . .
C21 C 0.2573(5) 0.05747(16) 0.2768(6) 0.0147(9) Uani 1 1 d . . .
C22 C 0.1691(7) -0.01025(18) 0.3211(5) 0.0162(11) Uani 1 1 d . . .
C23 C 0.0894(7) -0.04707(19) 0.3660(6) 0.0216(13) Uani 1 1 d . . .
H23 H 0.0123 -0.0435 0.4222 0.026 Uiso 1 1 calc R . .
C24 C 0.1291(8) -0.08840(19) 0.3243(6) 0.0263(14) Uani 1 1 d . . .
H24 H 0.0766 -0.1139 0.3516 0.032 Uiso 1 1 calc R . .
C25 C 0.2436(7) -0.09419(17) 0.2435(5) 0.0233(14) Uani 1 1 d . . .
H25 H 0.2683 -0.1234 0.2178 0.028 Uiso 1 1 calc R . .
C26 C 0.3227(7) -0.05770(18) 0.1996(5) 0.0190(12) Uani 1 1 d . . .
H26 H 0.4014 -0.0614 0.1448 0.023 Uiso 1 1 calc R . .
C27 C 0.2814(6) -0.01588(17) 0.2393(5) 0.0140(11) Uani 1 1 d . . .
C28 C 0.0546(6) 0.05791(19) 0.4244(5) 0.0200(12) Uani 1 1 d . . .
H28 H 0.0820 0.0903 0.4252 0.024 Uiso 1 1 calc R . .
C29 C -0.1048(7) 0.0547(2) 0.3782(6) 0.0276(15) Uani 1 1 d . . .
H29A H -0.1098 0.0678 0.2997 0.041 Uiso 1 1 calc R . .
H29B H -0.1720 0.0710 0.4308 0.041 Uiso 1 1 calc R . .
H29C H -0.1349 0.0233 0.3746 0.041 Uiso 1 1 calc R . .
C30 C 0.0719(8) 0.0406(2) 0.5499(6) 0.0297(15) Uani 1 1 d . . .
H30A H 0.0407 0.0092 0.5534 0.045 Uiso 1 1 calc R . .
H30B H 0.0097 0.0584 0.6027 0.045 Uiso 1 1 calc R . .
H30C H 0.1765 0.0430 0.5739 0.045 Uiso 1 1 calc R . .
C31 C 0.4543(6) 0.03971(17) 0.1317(5) 0.0159(11) Uani 1 1 d . . .
H31 H 0.4509 0.0729 0.1221 0.019 Uiso 1 1 calc R . .
C32 C 0.4324(8) 0.0195(2) 0.0106(5) 0.0263(14) Uani 1 1 d . . .
H32A H 0.4487 -0.0129 0.0145 0.039 Uiso 1 1 calc R . .
H32B H 0.5038 0.0328 -0.0442 0.039 Uiso 1 1 calc R . .
H32C H 0.3307 0.0255 -0.0164 0.039 Uiso 1 1 calc R . .
C33 C 0.6030(7) 0.0285(2) 0.1868(6) 0.0282(15) Uani 1 1 d . . .
H33A H 0.6118 0.0439 0.2622 0.042 Uiso 1 1 calc R . .
H33B H 0.6836 0.0382 0.1348 0.042 Uiso 1 1 calc R . .
H33C H 0.6098 -0.0038 0.1990 0.042 Uiso 1 1 calc R . .


_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 C21 1.961(5) . ?
Pd1 N1 2.109(4) . ?
Pd1 Br1 2.4335(8) . ?
Pd1 Br2 2.4342(8) . ?
Cl19 C16 1.762(7) . ?
Cl30 C16 1.752(7) . ?
N1 N2 1.323(8) . ?
N1 C2 1.344(8) . ?
N2 N3 1.327(7) . ?
N3 C1 1.334(9) . ?
N3 C9 1.484(8) . ?
N4 C21 1.349(7) . ?
N4 C22 1.396(7) . ?
N4 C28 1.469(7) . ?
N5 C21 1.341(7) . ?
N5 C27 1.405(6) . ?
N5 C31 1.483(7) . ?
C1 C2 1.385(8) . ?
C2 C3 1.476(9) . ?
C3 C4 1.386(9) . ?
C3 C8 1.400(8) . ?
C4 C5 1.396(10) . ?
C5 C6 1.376(9) . ?
C6 C7 1.387(9) . ?
C7 C8 1.398(9) . ?
C9 C10 1.493(10) . ?
C10 C15 1.381(9) . ?
C10 C11 1.382(11) . ?
C11 C12 1.402(13) . ?
C12 C13 1.344(12) . ?
C13 C14 1.365(11) . ?
C14 C15 1.393(10) . ?
C22 C27 1.384(8) . ?
C22 C23 1.411(8) . ?
C23 C24 1.373(9) . ?
C24 C25 1.393(9) . ?
C25 C26 1.396(8) . ?
C26 C27 1.383(7) . ?
C28 C29 1.528(8) . ?
C28 C30 1.532(9) . ?
C31 C33 1.513(8) . ?
C31 C32 1.522(8) . ?

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
C21 Pd1 N1 178.6(3) . . ?
C21 Pd1 Br1 88.64(17) . . ?
N1 Pd1 Br1 92.44(16) . . ?
C21 Pd1 Br2 87.63(18) . . ?
N1 Pd1 Br2 91.26(16) . . ?
Br1 Pd1 Br2 175.86(3) . . ?
N2 N1 C2 111.2(5) . . ?
N2 N1 Pd1 115.0(4) . . ?
C2 N1 Pd1 133.7(4) . . ?
N1 N2 N3 105.4(5) . . ?
N2 N3 C1 112.0(5) . . ?
N2 N3 C9 119.7(6) . . ?
C1 N3 C9 127.7(5) . . ?
C21 N4 C22 109.0(5) . . ?
C21 N4 C28 123.3(4) . . ?
C22 N4 C28 127.7(5) . . ?
C21 N5 C27 109.8(5) . . ?
C21 N5 C31 122.9(4) . . ?
C27 N5 C31 127.2(4) . . ?
N3 C1 C2 105.4(5) . . ?
N1 C2 C1 105.9(6) . . ?
N1 C2 C3 126.9(5) . . ?
C1 C2 C3 127.0(6) . . ?
C4 C3 C8 119.9(6) . . ?
C4 C3 C2 119.5(5) . . ?
C8 C3 C2 120.6(6) . . ?
C3 C4 C5 120.4(6) . . ?
C6 C5 C4 119.9(6) . . ?
C5 C6 C7 120.2(6) . . ?
C6 C7 C8 120.5(6) . . ?
C7 C8 C3 119.1(6) . . ?
N3 C9 C10 109.9(5) . . ?
C15 C10 C11 117.2(7) . . ?
C15 C10 C9 120.7(7) . . ?
C11 C10 C9 122.0(7) . . ?
C10 C11 C12 120.8(7) . . ?
C13 C12 C11 120.8(7) . . ?
C12 C13 C14 119.8(7) . . ?
C13 C14 C15 120.0(7) . . ?
C10 C15 C14 121.5(7) . . ?
Cl30 C16 Cl19 111.3(4) . . ?
N5 C21 N4 108.2(4) . . ?
N5 C21 Pd1 126.7(4) . . ?
N4 C21 Pd1 125.1(4) . . ?
C27 C22 N4 107.3(5) . . ?
C27 C22 C23 121.3(5) . . ?
N4 C22 C23 131.4(6) . . ?
C24 C23 C22 116.5(6) . . ?
C23 C24 C25 122.2(6) . . ?
C24 C25 C26 121.1(5) . . ?
C27 C26 C25 117.0(6) . . ?
C26 C27 C22 121.8(5) . . ?
C26 C27 N5 132.6(5) . . ?
C22 C27 N5 105.6(5) . . ?
N4 C28 C29 110.2(5) . . ?
N4 C28 C30 111.5(5) . . ?
C29 C28 C30 113.4(5) . . ?
N5 C31 C33 110.1(5) . . ?
N5 C31 C32 111.6(5) . . ?
C33 C31 C32 113.8(5) . . ?
####################################################################### 
# 
# 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_Pd2(NHC)2(bntrz)Br4
_database_code_depnum_ccdc_archive 'CCDC 1045888'
_audit_update_record             
;
2015-01-28 deposited with the CCDC.
2015-05-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H56 Br4 N10 Pd2'
_chemical_formula_weight         1329.48

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      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                   12.2308(5)
_cell_length_b                   12.6784(4)
_cell_length_c                   20.4542(5)
_cell_angle_alpha                75.175(2)
_cell_angle_beta                 85.812(3)
_cell_angle_gamma                81.398(3)
_cell_volume                     3029.69(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.0(1)
_cell_measurement_reflns_used    16903
_cell_measurement_theta_min      3.6430
_cell_measurement_theta_max      74.5580

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_F_000             1316
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.2277
_exptl_crystal_size_mid          0.0757
_exptl_crystal_size_min          0.0668
_exptl_absorpt_coefficient_mu    8.177
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.44620
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100.0(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean 5.1725
_diffrn_reflns_number            44918
_diffrn_reflns_av_unetI/netI     0.0589
_diffrn_reflns_av_R_equivalents  0.0745
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.640
_diffrn_reflns_theta_max         74.979
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12182
_reflns_number_gt                9908
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
PLATON squeezed used to remove disordered solvent, equivalent to 
4 chloroform molecules
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_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         12182
_refine_ls_number_parameters     603
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0863
_refine_ls_R_factor_gt           0.0728
_refine_ls_wR_factor_ref         0.2308
_refine_ls_wR_factor_gt          0.2181
_refine_ls_goodness_of_fit_ref   1.538
_refine_ls_restrained_S_all      1.538
_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 -0.28333(4) -0.00591(4) 0.57860(3) 0.02187(16) Uani 1 1 d . . . . .
Pd2 Pd -0.13765(4) 0.35257(4) 0.15114(2) 0.02381(16) Uani 1 1 d . . . . .
Br3 Br -0.21781(8) 0.53297(7) 0.16466(4) 0.0381(2) Uani 1 1 d . . . . .
Br4 Br -0.05980(8) 0.17754(8) 0.12781(5) 0.0442(2) Uani 1 1 d . . . . .
C29 C -0.0199(6) 0.2797(6) 0.2891(3) 0.0232(14) Uani 1 1 d . . . . .
N8 N -0.0201(5) 0.3373(5) 0.2229(3) 0.0252(12) Uani 1 1 d . . . . .
N7 N 0.0750(5) 0.3768(5) 0.2051(3) 0.0269(13) Uani 1 1 d . . . . .
N9 N -0.3444(5) 0.3172(6) 0.0995(3) 0.0297(14) Uani 1 1 d . . . . .
C26 C -0.2213(6) 0.2805(6) 0.3192(4) 0.0282(15) Uani 1 1 d . . . . .
H26 H -0.2358 0.3523 0.2903 0.034 Uiso 1 1 calc R U . . .
C27 C -0.1141(6) 0.2269(6) 0.3250(3) 0.0230(14) Uani 1 1 d . . . . .
N6 N 0.1358(5) 0.3434(5) 0.2601(3) 0.0250(12) Uani 1 1 d . . . . .
N10 N -0.2446(5) 0.4120(5) 0.0198(3) 0.0268(13) Uani 1 1 d . . . . .
C25 C -0.3078(6) 0.2300(7) 0.3554(4) 0.0286(16) Uani 1 1 d . . . . .
H25 H -0.3811 0.2678 0.3512 0.034 Uiso 1 1 calc R U . . .
C23 C -0.1788(6) 0.0695(6) 0.4032(4) 0.0256(15) Uani 1 1 d . . . . .
C38 C -0.2483(6) 0.3614(7) 0.0854(4) 0.0298(16) Uani 1 1 d . . . . .
C31 C 0.2471(6) 0.3716(7) 0.2567(4) 0.0293(16) Uani 1 1 d . . . . .
H31A H 0.2748 0.3864 0.2090 0.035 Uiso 1 1 calc R U . . .
H31B H 0.2957 0.3074 0.2828 0.035 Uiso 1 1 calc R U . . .
C46 C -0.5033(7) 0.3115(8) 0.0269(5) 0.039(2) Uani 1 1 d . . . . .
H46 H -0.5477 0.2711 0.0616 0.047 Uiso 1 1 calc R U . . .
C28 C -0.0926(6) 0.1203(6) 0.3669(4) 0.0244(14) Uani 1 1 d . . . . .
H28 H -0.0191 0.0829 0.3704 0.029 Uiso 1 1 calc R U . . .
C24 C -0.2884(7) 0.1241(6) 0.3979(4) 0.0289(16) Uani 1 1 d . . . . .
H24 H -0.3478 0.0896 0.4227 0.035 Uiso 1 1 calc R U . . .
C30 C 0.0808(6) 0.2837(6) 0.3135(4) 0.0256(15) Uani 1 1 d . . . . .
H30 H 0.1062 0.2518 0.3579 0.031 Uiso 1 1 calc R U . . .
C39 C -0.1828(7) 0.5896(7) -0.0435(4) 0.0341(17) Uani 1 1 d . . . . .
H39A H -0.2357 0.6000 -0.0791 0.051 Uiso 1 1 calc R U . . .
H39B H -0.1176 0.6249 -0.0627 0.051 Uiso 1 1 calc R U . . .
H39C H -0.2176 0.6230 -0.0075 0.051 Uiso 1 1 calc R U . . .
C40 C -0.1478(7) 0.4671(7) -0.0144(4) 0.0336(18) Uani 1 1 d . . . . .
H40 H -0.0944 0.4605 0.0217 0.040 Uiso 1 1 calc R U . . .
C45 C -0.4018(7) 0.3389(7) 0.0404(4) 0.0313(17) Uani 1 1 d . . . . .
C50 C -0.3384(7) 0.4006(7) -0.0118(4) 0.0316(16) Uani 1 1 d . . . . .
C41 C -0.0885(8) 0.4058(7) -0.0647(4) 0.0375(19) Uani 1 1 d . . . . .
H41A H -0.0687 0.3280 -0.0417 0.056 Uiso 1 1 calc R U . . .
H41B H -0.0213 0.4380 -0.0829 0.056 Uiso 1 1 calc R U . . .
H41C H -0.1375 0.4119 -0.1017 0.056 Uiso 1 1 calc R U . . .
C32 C 0.2552(7) 0.4706(7) 0.2837(5) 0.0370(19) Uani 1 1 d . . . . .
C33 C 0.1695(9) 0.5581(9) 0.2742(7) 0.060(3) Uani 1 1 d . . . . .
H33 H 0.1046 0.5576 0.2514 0.072 Uiso 1 1 calc R U . . .
C49 C -0.3715(8) 0.4334(8) -0.0782(4) 0.0401(19) Uani 1 1 d . . . . .
H49 H -0.3274 0.4733 -0.1134 0.048 Uiso 1 1 calc R U . . .
C43 C -0.3744(7) 0.2511(7) 0.1658(4) 0.0348(18) Uani 1 1 d . . . . .
H43 H -0.3114 0.2454 0.1956 0.042 Uiso 1 1 calc R U . . .
C42 C -0.4749(7) 0.3088(9) 0.1968(4) 0.043(2) Uani 1 1 d . . . . .
H42A H -0.4596 0.3810 0.1999 0.064 Uiso 1 1 calc R U . . .
H42B H -0.4917 0.2642 0.2421 0.064 Uiso 1 1 calc R U . . .
H42C H -0.5384 0.3186 0.1682 0.064 Uiso 1 1 calc R U . . .
C37 C 0.3521(9) 0.4729(9) 0.3139(6) 0.051(3) Uani 1 1 d . . . . .
H37 H 0.4092 0.4119 0.3193 0.062 Uiso 1 1 calc R U . . .
C44 C -0.3869(10) 0.1358(8) 0.1646(6) 0.055(3) Uani 1 1 d . . . . .
H44A H -0.4417 0.1378 0.1316 0.083 Uiso 1 1 calc R U . . .
H44B H -0.4115 0.0959 0.2096 0.083 Uiso 1 1 calc R U . . .
H44C H -0.3155 0.0984 0.1519 0.083 Uiso 1 1 calc R U . . .
C47 C -0.5356(8) 0.3465(8) -0.0395(6) 0.047(2) Uani 1 1 d . . . . .
H47 H -0.6042 0.3294 -0.0502 0.056 Uiso 1 1 calc R U . . .
C48 C -0.4723(9) 0.4053(8) -0.0909(5) 0.047(2) Uani 1 1 d . . . . .
H48 H -0.4981 0.4268 -0.1357 0.056 Uiso 1 1 calc R U . . .
C36 C 0.3659(13) 0.5652(12) 0.3364(8) 0.084(5) Uani 1 1 d . . . . .
H36 H 0.4317 0.5673 0.3577 0.100 Uiso 1 1 calc R U . . .
C34 C 0.1846(12) 0.6483(11) 0.3007(10) 0.099(6) Uani 1 1 d . . . . .
H34 H 0.1249 0.7059 0.2999 0.119 Uiso 1 1 calc R U . . .
C35 C 0.2809(12) 0.6547(12) 0.3269(9) 0.092(6) Uani 1 1 d . . . . .
H35 H 0.2911 0.7201 0.3390 0.111 Uiso 1 1 calc R U . . .
C22 C -0.1528(6) -0.0444(6) 0.4446(4) 0.0249(14) Uani 1 1 d . . . . .
C21 C -0.0907(6) -0.1308(6) 0.4254(4) 0.0282(15) Uani 1 1 d . . . . .
H21 H -0.0564 -0.1307 0.3822 0.034 Uiso 1 1 calc R U . . .
N3 N -0.1873(5) -0.0825(5) 0.5098(3) 0.0227(12) Uani 1 1 d . . . . .
N4 N -0.1480(5) -0.1877(5) 0.5316(3) 0.0222(12) Uani 1 1 d . . . . .
N5 N -0.0882(5) -0.2162(5) 0.4802(3) 0.0251(12) Uani 1 1 d . . . . .
C20 C -0.0358(7) -0.3313(6) 0.4878(4) 0.0310(16) Uani 1 1 d . . . . .
H20A H -0.0206 -0.3653 0.5360 0.037 Uiso 1 1 calc R U . . .
H20B H 0.0358 -0.3320 0.4618 0.037 Uiso 1 1 calc R U . . .
C19 C -0.1073(7) -0.3983(6) 0.4634(4) 0.0324(17) Uani 1 1 d . . . . .
C14 C -0.1003(9) -0.4089(8) 0.3974(6) 0.050(2) Uani 1 1 d . . . . .
H14 H -0.0487 -0.3725 0.3658 0.060 Uiso 1 1 calc R U . . .
C18 C -0.1862(7) -0.4507(7) 0.5077(5) 0.0397(19) Uani 1 1 d . . . . .
H18 H -0.1945 -0.4437 0.5531 0.048 Uiso 1 1 calc R U . . .
C15 C -0.1673(11) -0.4716(9) 0.3773(6) 0.061(3) Uani 1 1 d . . . . .
H15 H -0.1611 -0.4795 0.3321 0.073 Uiso 1 1 calc R U . . .
C17 C -0.2517(9) -0.5122(9) 0.4854(7) 0.056(3) Uani 1 1 d . . . . .
H17 H -0.3044 -0.5481 0.5163 0.067 Uiso 1 1 calc R U . . .
C16 C -0.2447(10) -0.5238(10) 0.4229(8) 0.071(4) Uani 1 1 d . . . . .
H16 H -0.2916 -0.5670 0.4092 0.085 Uiso 1 1 calc R U . . .
Br1 Br -0.40419(6) -0.14836(6) 0.60985(4) 0.0291(2) Uani 1 1 d . . . . .
Br2 Br -0.17606(7) 0.14574(7) 0.55523(5) 0.0409(2) Uani 1 1 d . . . . .
C13 C -0.3668(6) 0.0632(6) 0.6442(4) 0.0298(16) Uani 1 1 d . . . . .
N1 N -0.4567(5) 0.1400(5) 0.6336(4) 0.0319(15) Uani 1 1 d . . . . .
N2 N -0.3420(6) 0.0423(6) 0.7114(3) 0.0327(14) Uani 1 1 d . . . . .
C11 C -0.5098(7) 0.1798(7) 0.5678(4) 0.0334(17) Uani 1 1 d . . . . .
H11 H -0.4758 0.1298 0.5390 0.040 Uiso 1 1 calc R U . . .
C8 C -0.2439(7) -0.0332(7) 0.7406(4) 0.0340(17) Uani 1 1 d . . . . .
H8 H -0.2095 -0.0692 0.7044 0.041 Uiso 1 1 calc R U . . .
C1 C -0.4169(8) 0.1088(8) 0.7429(5) 0.044(2) Uani 1 1 d . . . . .
C9 C -0.1599(8) 0.0326(8) 0.7558(5) 0.047(2) Uani 1 1 d . . . . .
H9A H -0.1411 0.0866 0.7144 0.070 Uiso 1 1 calc R U . . .
H9B H -0.0931 -0.0171 0.7726 0.070 Uiso 1 1 calc R U . . .
H9C H -0.1912 0.0710 0.7903 0.070 Uiso 1 1 calc R U . . .
C6 C -0.4892(8) 0.1707(8) 0.6948(6) 0.047(2) Uani 1 1 d . . . . .
C12 C -0.4848(9) 0.2957(8) 0.5316(6) 0.052(3) Uani 1 1 d . . . . .
H12A H -0.5155 0.3473 0.5587 0.079 Uiso 1 1 calc R U . . .
H12B H -0.5183 0.3184 0.4872 0.079 Uiso 1 1 calc R U . . .
H12C H -0.4045 0.2954 0.5256 0.079 Uiso 1 1 calc R U . . .
C5 C -0.5745(10) 0.2479(11) 0.7100(7) 0.069(4) Uani 1 1 d . . . . .
H5 H -0.6236 0.2910 0.6764 0.083 Uiso 1 1 calc R U . . .
C2 C -0.4276(10) 0.1191(11) 0.8091(6) 0.068(4) Uani 1 1 d . . . . .
H2 H -0.3796 0.0745 0.8429 0.082 Uiso 1 1 calc R U . . .
C7 C -0.2765(8) -0.1234(8) 0.7984(5) 0.045(2) Uani 1 1 d . . . . .
H7A H -0.3021 -0.0931 0.8373 0.067 Uiso 1 1 calc R U . . .
H7B H -0.2125 -0.1800 0.8110 0.067 Uiso 1 1 calc R U . . .
H7C H -0.3362 -0.1562 0.7850 0.067 Uiso 1 1 calc R U . . .
C10 C -0.6322(7) 0.1689(8) 0.5762(5) 0.0383(19) Uani 1 1 d . . . . .
H10A H -0.6421 0.0950 0.6033 0.057 Uiso 1 1 calc R U . . .
H10B H -0.6630 0.1809 0.5315 0.057 Uiso 1 1 calc R U . . .
H10C H -0.6705 0.2239 0.5990 0.057 Uiso 1 1 calc R U . . .
C4 C -0.5850(12) 0.2594(14) 0.7745(8) 0.094(6) Uani 1 1 d . . . . .
H4 H -0.6432 0.3105 0.7864 0.113 Uiso 1 1 calc R U . . .
C3 C -0.5112(12) 0.1969(15) 0.8238(8) 0.096(6) Uani 1 1 d . . . . .
H3 H -0.5187 0.2083 0.8681 0.116 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 C13 1.936(8) . ?
Pd1 N3 2.103(6) . ?
Pd1 Br2 2.4165(8) . ?
Pd1 Br1 2.4341(8) . ?
Pd2 C38 1.948(8) . ?
Pd2 N8 2.082(6) . ?
Pd2 Br3 2.4253(10) . ?
Pd2 Br4 2.4295(10) . ?
C29 N8 1.364(9) . ?
C29 C30 1.375(11) . ?
C29 C27 1.473(9) . ?
N8 N7 1.325(8) . ?
N7 N6 1.334(9) . ?
N9 C38 1.357(9) . ?
N9 C45 1.387(11) . ?
N9 C43 1.455(10) . ?
C26 C27 1.382(11) . ?
C26 C25 1.387(10) . ?
C27 C28 1.401(10) . ?
N6 C30 1.356(9) . ?
N6 C31 1.451(9) . ?
N10 C38 1.333(10) . ?
N10 C50 1.400(9) . ?
N10 C40 1.501(9) . ?
C25 C24 1.397(11) . ?
C23 C28 1.386(9) . ?
C23 C24 1.413(11) . ?
C23 C22 1.476(10) . ?
C31 C32 1.514(10) . ?
C46 C47 1.384(14) . ?
C46 C45 1.402(11) . ?
C39 C40 1.522(12) . ?
C40 C41 1.524(11) . ?
C45 C50 1.409(11) . ?
C50 C49 1.387(12) . ?
C32 C37 1.383(13) . ?
C32 C33 1.393(15) . ?
C33 C34 1.425(15) . ?
C49 C48 1.394(13) . ?
C43 C44 1.499(12) . ?
C43 C42 1.517(12) . ?
C37 C36 1.399(14) . ?
C47 C48 1.384(15) . ?
C36 C35 1.40(2) . ?
C34 C35 1.35(2) . ?
C22 N3 1.356(9) . ?
C22 C21 1.364(11) . ?
C21 N5 1.343(10) . ?
N3 N4 1.321(8) . ?
N4 N5 1.333(8) . ?
N5 C20 1.478(10) . ?
C20 C19 1.495(11) . ?
C19 C14 1.387(13) . ?
C19 C18 1.396(12) . ?
C14 C15 1.373(14) . ?
C18 C17 1.373(13) . ?
C15 C16 1.40(2) . ?
C17 C16 1.318(18) . ?
C13 N1 1.346(11) . ?
C13 N2 1.379(10) . ?
N1 C6 1.416(11) . ?
N1 C11 1.473(11) . ?
N2 C1 1.388(10) . ?
N2 C8 1.476(11) . ?
C11 C10 1.517(11) . ?
C11 C12 1.531(12) . ?
C8 C7 1.498(13) . ?
C8 C9 1.512(11) . ?
C1 C6 1.375(15) . ?
C1 C2 1.387(14) . ?
C6 C5 1.395(14) . ?
C5 C4 1.358(18) . ?
C2 C3 1.384(16) . ?
C4 C3 1.40(2) . ?

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
C13 Pd1 N3 177.7(3) . . ?
C13 Pd1 Br2 86.3(2) . . ?
N3 Pd1 Br2 92.87(15) . . ?
C13 Pd1 Br1 87.6(2) . . ?
N3 Pd1 Br1 93.22(15) . . ?
Br2 Pd1 Br1 173.89(4) . . ?
C38 Pd2 N8 177.9(3) . . ?
C38 Pd2 Br3 89.7(2) . . ?
N8 Pd2 Br3 91.80(18) . . ?
C38 Pd2 Br4 86.7(2) . . ?
N8 Pd2 Br4 91.84(18) . . ?
Br3 Pd2 Br4 175.34(4) . . ?
N8 C29 C30 107.2(6) . . ?
N8 C29 C27 124.0(6) . . ?
C30 C29 C27 128.8(6) . . ?
N7 N8 C29 110.3(6) . . ?
N7 N8 Pd2 120.7(5) . . ?
C29 N8 Pd2 128.7(5) . . ?
N8 N7 N6 105.9(5) . . ?
C38 N9 C45 109.1(7) . . ?
C38 N9 C43 123.4(7) . . ?
C45 N9 C43 127.3(6) . . ?
C27 C26 C25 120.4(7) . . ?
C26 C27 C28 120.0(6) . . ?
C26 C27 C29 121.7(7) . . ?
C28 C27 C29 118.3(6) . . ?
N7 N6 C30 111.9(6) . . ?
N7 N6 C31 119.5(6) . . ?
C30 N6 C31 128.5(7) . . ?
C38 N10 C50 110.9(6) . . ?
C38 N10 C40 122.8(6) . . ?
C50 N10 C40 126.2(6) . . ?
C26 C25 C24 120.8(7) . . ?
C28 C23 C24 120.4(7) . . ?
C28 C23 C22 118.0(7) . . ?
C24 C23 C22 121.6(6) . . ?
N10 C38 N9 108.0(7) . . ?
N10 C38 Pd2 126.8(5) . . ?
N9 C38 Pd2 125.2(6) . . ?
N6 C31 C32 113.9(7) . . ?
C47 C46 C45 116.7(8) . . ?
C23 C28 C27 119.9(7) . . ?
C25 C24 C23 118.6(7) . . ?
N6 C30 C29 104.7(6) . . ?
N10 C40 C39 110.8(7) . . ?
N10 C40 C41 110.5(6) . . ?
C39 C40 C41 114.9(7) . . ?
N9 C45 C46 132.2(8) . . ?
N9 C45 C50 107.2(6) . . ?
C46 C45 C50 120.5(8) . . ?
C49 C50 N10 133.4(8) . . ?
C49 C50 C45 121.9(7) . . ?
N10 C50 C45 104.7(7) . . ?
C37 C32 C33 122.3(8) . . ?
C37 C32 C31 117.7(8) . . ?
C33 C32 C31 119.9(8) . . ?
C32 C33 C34 116.1(12) . . ?
C50 C49 C48 116.9(9) . . ?
N9 C43 C44 112.4(7) . . ?
N9 C43 C42 111.0(7) . . ?
C44 C43 C42 113.1(8) . . ?
C32 C37 C36 119.8(11) . . ?
C46 C47 C48 122.7(8) . . ?
C47 C48 C49 121.3(9) . . ?
C37 C36 C35 118.9(12) . . ?
C35 C34 C33 122.3(12) . . ?
C34 C35 C36 120.2(10) . . ?
N3 C22 C21 107.0(7) . . ?
N3 C22 C23 125.7(6) . . ?
C21 C22 C23 127.3(6) . . ?
N5 C21 C22 105.8(6) . . ?
N4 N3 C22 109.9(6) . . ?
N4 N3 Pd1 117.5(4) . . ?
C22 N3 Pd1 132.5(5) . . ?
N3 N4 N5 106.4(5) . . ?
N4 N5 C21 111.0(6) . . ?
N4 N5 C20 119.7(6) . . ?
C21 N5 C20 129.2(6) . . ?
N5 C20 C19 112.0(7) . . ?
C14 C19 C18 118.0(8) . . ?
C14 C19 C20 122.4(8) . . ?
C18 C19 C20 119.6(8) . . ?
C15 C14 C19 120.4(10) . . ?
C17 C18 C19 119.5(9) . . ?
C14 C15 C16 120.2(10) . . ?
C16 C17 C18 122.9(11) . . ?
C17 C16 C15 118.9(10) . . ?
N1 C13 N2 107.6(7) . . ?
N1 C13 Pd1 127.5(6) . . ?
N2 C13 Pd1 124.9(6) . . ?
C13 N1 C6 108.9(7) . . ?
C13 N1 C11 122.8(7) . . ?
C6 N1 C11 128.2(7) . . ?
C13 N2 C1 109.3(7) . . ?
C13 N2 C8 122.8(6) . . ?
C1 N2 C8 127.7(7) . . ?
N1 C11 C10 110.5(7) . . ?
N1 C11 C12 111.4(7) . . ?
C10 C11 C12 114.1(8) . . ?
N2 C8 C7 111.1(7) . . ?
N2 C8 C9 109.5(7) . . ?
C7 C8 C9 115.6(8) . . ?
C6 C1 C2 121.1(9) . . ?
C6 C1 N2 107.0(8) . . ?
C2 C1 N2 131.8(10) . . ?
C1 C6 C5 121.5(10) . . ?
C1 C6 N1 107.1(7) . . ?
C5 C6 N1 131.4(10) . . ?
C4 C5 C6 117.9(12) . . ?
C3 C2 C1 117.3(12) . . ?
C5 C4 C3 120.9(11) . . ?
C2 C3 C4 121.3(11) . . ?

_refine_diff_density_max         4.332
_refine_diff_density_min         -2.078
_refine_diff_density_rms         0.319

_shelxl_version_number           2014-3

# SQUEEZE RESULTS
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.003 0.000 0.000 584 230 ' '
2 0.402 0.505 0.713 11 2 ' '
3 0.597 0.495 0.287 11 2 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
electron density that could not be appropriately modelled, with
the number of electrons consistent with four chloroform 
molecules.
;

####################################################################### 
# 
# 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_Pd3(NHC)3(tripy)Br6
_database_code_depnum_ccdc_archive 'CCDC 1045889'
_audit_update_record             
;
2015-01-28 deposited with the CCDC.
2015-05-14 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C62 H69 Br6 Cl12 N9 Pd3'
_chemical_formula_weight         2164.32

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.3316(3)
_cell_length_b                   16.9562(5)
_cell_length_c                   25.8379(5)
_cell_angle_alpha                72.281(2)
_cell_angle_beta                 80.109(2)
_cell_angle_gamma                88.820(3)
_cell_volume                     3834.27(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    100.0(1)
_cell_measurement_reflns_used    14204
_cell_measurement_theta_min      4.8550
_cell_measurement_theta_max      76.0260

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.08
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.875
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2112
_exptl_absorpt_coefficient_mu    13.481
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.52871
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100.0(1)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirror
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 5.1725
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            62918
_diffrn_reflns_av_R_equivalents  0.1009
_diffrn_reflns_av_sigmaI/netI    0.0856
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         3.72
_diffrn_reflns_theta_max         76.75
_reflns_number_total             16012
_reflns_number_gt                11521
_reflns_threshold_expression     >2σ(I)

_computing_data_collection       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_cell_refinement       
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_data_reduction        
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.33 (release 27-03-2014 CrysAlis171 .NET)
(compiled Mar 27 2014,17:12:48)
;
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
 The chloroform molecules were slightly disordered and the ellipsoids of
 atoms C96 through C98 and Cl8 through Cl12 were slightly elongated when
 refined anisotropically. The ISOR command was employed to model these
 atoms. The carbon to fluorine distances in chloroform molecules were
 modelled with the DFIX command.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         16012
_refine_ls_number_parameters     841
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.1382
_refine_ls_R_factor_gt           0.1103
_refine_ls_wR_factor_ref         0.3333
_refine_ls_wR_factor_gt          0.3006
_refine_ls_goodness_of_fit_ref   1.235
_refine_ls_restrained_S_all      1.236
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.001

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.2356(15) 0.5138(8) 0.4862(5) 0.040(2) Uani 1 1 d . . .
C2 C 0.2055(15) 0.5230(10) 0.5397(5) 0.045(3) Uani 1 1 d . . .
H2 H 0.2369 0.5699 0.5465 0.054 Uiso 1 1 calc R . .
C3 C 0.1263(16) 0.4584(10) 0.5817(5) 0.049(3) Uani 1 1 d . . .
H3 H 0.1042 0.4622 0.6174 0.059 Uiso 1 1 calc R . .
C4 C 0.0802(14) 0.3882(10) 0.5704(5) 0.048(3) Uani 1 1 d . . .
H4 H 0.0305 0.3457 0.5996 0.057 Uiso 1 1 calc R . .
C5 C 0.1040(17) 0.3788(9) 0.5198(6) 0.050(3) Uani 1 1 d . . .
H5 H 0.0672 0.3331 0.5130 0.060 Uiso 1 1 calc R . .
C6 C 0.1885(14) 0.4426(9) 0.4775(5) 0.042(3) Uani 1 1 d . . .
C7 C 0.310(2) 0.3122(9) 0.4177(7) 0.058(4) Uani 1 1 d . . .
H7A H 0.4118 0.3266 0.4094 0.087 Uiso 1 1 calc R . .
H7B H 0.2918 0.2696 0.4020 0.087 Uiso 1 1 calc R . .
H7C H 0.2788 0.2924 0.4570 0.087 Uiso 1 1 calc R . .
C8 C 0.077(2) 0.3743(15) 0.3877(8) 0.070(5) Uani 1 1 d . . .
H8A H 0.0182 0.3550 0.4237 0.105 Uiso 1 1 calc R . .
H8B H 0.0767 0.3328 0.3694 0.105 Uiso 1 1 calc R . .
H8C H 0.0388 0.4244 0.3665 0.105 Uiso 1 1 calc R . .
C9 C 0.223(2) 0.3902(10) 0.3929(7) 0.064(4) Uani 1 1 d . . .
H9 H 0.2743 0.4146 0.3550 0.076 Uiso 1 1 calc R . .
C10 C 0.3106(15) 0.5261(7) 0.3973(5) 0.038(2) Uani 1 1 d . . .
C11 C 0.3851(14) 0.6449(8) 0.4247(5) 0.040(2) Uani 1 1 d . . .
H11 H 0.4315 0.6617 0.3858 0.048 Uiso 1 1 calc R . .
C12 C 0.2767(15) 0.7101(8) 0.4319(6) 0.044(3) Uani 1 1 d . . .
H12A H 0.2190 0.6916 0.4681 0.065 Uiso 1 1 calc R . .
H12B H 0.2145 0.7190 0.4048 0.065 Uiso 1 1 calc R . .
H12C H 0.3280 0.7609 0.4272 0.065 Uiso 1 1 calc R . .
C13 C 0.5058(18) 0.6375(10) 0.4587(6) 0.052(3) Uani 1 1 d . . .
H13A H 0.5558 0.6902 0.4492 0.079 Uiso 1 1 calc R . .
H13B H 0.5733 0.5972 0.4512 0.079 Uiso 1 1 calc R . .
H13C H 0.4642 0.6203 0.4973 0.079 Uiso 1 1 calc R . .
C14 C 0.6482(14) 0.6318(8) 0.2229(6) 0.041(3) Uani 1 1 d . . .
H14 H 0.6956 0.6426 0.2490 0.049 Uiso 1 1 calc R . .
C15 C 0.7193(14) 0.6505(8) 0.1675(5) 0.039(2) Uani 1 1 d . . .
H15 H 0.8124 0.6748 0.1568 0.046 Uiso 1 1 calc R . .
C16 C 0.6483(13) 0.6322(8) 0.1291(5) 0.038(2) Uani 1 1 d . . .
H16 H 0.6937 0.6440 0.0925 0.045 Uiso 1 1 calc R . .
C17 C 0.5100(12) 0.5965(7) 0.1460(4) 0.030(2) Uani 1 1 d . . .
C18 C 0.4445(12) 0.5795(7) 0.2012(5) 0.032(2) Uani 1 1 d . . .
H18 H 0.3519 0.5546 0.2128 0.039 Uiso 1 1 calc R . .
C19 C 0.4329(12) 0.5751(7) 0.1085(5) 0.034(2) Uani 1 1 d . . .
C20 C 0.3715(11) 0.5592(7) 0.0760(4) 0.029(2) Uani 1 1 d . . .
C21 C 0.3008(11) 0.5359(7) 0.0377(4) 0.0279(19) Uani 1 1 d . . .
C22 C 0.2942(14) 0.4525(7) 0.0394(4) 0.036(2) Uani 1 1 d . . .
H22 H 0.3318 0.4117 0.0663 0.043 Uiso 1 1 calc R . .
C23 C 0.2298(15) 0.4318(7) -0.0002(5) 0.038(2) Uani 1 1 d . . .
H23 H 0.2252 0.3772 -0.0004 0.045 Uiso 1 1 calc R . .
C24 C 0.1733(13) 0.4946(7) -0.0390(4) 0.033(2) Uani 1 1 d . . .
H24 H 0.1299 0.4828 -0.0657 0.040 Uiso 1 1 calc R . .
C25 C 0.1829(11) 0.5759(6) -0.0370(4) 0.0278(19) Uani 1 1 d . . .
C26 C 0.1211(12) 0.6421(7) -0.0768(4) 0.031(2) Uani 1 1 d . . .
C27 C 0.0671(12) 0.6942(7) -0.1092(4) 0.031(2) Uani 1 1 d . . .
C28 C 0.0637(13) 0.7934(7) -0.2004(4) 0.033(2) Uani 1 1 d . . .
H28 H 0.1576 0.7788 -0.2119 0.040 Uiso 1 1 calc R . .
C29 C -0.0030(12) 0.7566(7) -0.1460(4) 0.032(2) Uani 1 1 d . . .
C30 C -0.1438(13) 0.7783(9) -0.1290(5) 0.039(2) Uani 1 1 d . . .
H30 H -0.1928 0.7542 -0.0932 0.047 Uiso 1 1 calc R . .
C31 C -0.2082(14) 0.8370(9) -0.1673(5) 0.045(3) Uani 1 1 d . . .
H31 H -0.3004 0.8547 -0.1564 0.054 Uiso 1 1 calc R . .
C32 C -0.1398(13) 0.8696(8) -0.2205(5) 0.041(3) Uani 1 1 d . . .
H32 H -0.1882 0.9063 -0.2459 0.049 Uiso 1 1 calc R . .
C33 C 0.3597(19) 0.7723(11) -0.3429(6) 0.055(3) Uani 1 1 d . . .
H33A H 0.4063 0.8160 -0.3348 0.083 Uiso 1 1 calc R . .
H33B H 0.4179 0.7241 -0.3358 0.083 Uiso 1 1 calc R . .
H33C H 0.2654 0.7592 -0.3200 0.083 Uiso 1 1 calc R . .
C34 C 0.343(2) 0.7994(9) -0.4017(6) 0.051(3) Uani 1 1 d . . .
H34 H 0.4407 0.7987 -0.4230 0.061 Uiso 1 1 calc R . .
C35 C 0.245(2) 0.7416(10) -0.4173(7) 0.062(4) Uani 1 1 d . . .
H35A H 0.2792 0.6862 -0.4064 0.093 Uiso 1 1 calc R . .
H35B H 0.2479 0.7601 -0.4565 0.093 Uiso 1 1 calc R . .
H35C H 0.1470 0.7425 -0.3988 0.093 Uiso 1 1 calc R . .
C36 C 0.2034(14) 0.9306(7) -0.3960(4) 0.036(2) Uani 1 1 d . . .
C37 C 0.1011(14) 1.0715(8) -0.4193(5) 0.041(3) Uani 1 1 d . . .
H37 H 0.0554 1.0500 -0.3804 0.049 Uiso 1 1 calc R . .
C38 C 0.1982(17) 1.1457(9) -0.4250(6) 0.047(3) Uani 1 1 d . . .
H38A H 0.2775 1.1274 -0.4055 0.071 Uiso 1 1 calc R . .
H38B H 0.1426 1.1842 -0.4098 0.071 Uiso 1 1 calc R . .
H38C H 0.2358 1.1723 -0.4633 0.071 Uiso 1 1 calc R . .
C39 C -0.0218(15) 1.0946(10) -0.4530(6) 0.051(3) Uani 1 1 d . . .
H39A H 0.0188 1.1218 -0.4909 0.076 Uiso 1 1 calc R . .
H39B H -0.0859 1.1311 -0.4389 0.076 Uiso 1 1 calc R . .
H39C H -0.0752 1.0453 -0.4503 0.076 Uiso 1 1 calc R . .
C40 C 0.2625(13) 1.0061(8) -0.4856(5) 0.037(2) Uani 1 1 d . . .
C41 C 0.2796(16) 1.0664(10) -0.5372(5) 0.046(3) Uani 1 1 d . . .
H41 H 0.2372 1.1178 -0.5424 0.056 Uiso 1 1 calc R . .
C42 C 0.3643(15) 1.0447(11) -0.5803(5) 0.049(3) Uani 1 1 d . . .
H42 H 0.3756 1.0824 -0.6156 0.059 Uiso 1 1 calc R . .
C43 C 0.4324(16) 0.9702(11) -0.5735(5) 0.051(3) Uani 1 1 d . . .
H43 H 0.4919 0.9603 -0.6035 0.061 Uiso 1 1 calc R . .
C44 C 0.4130(15) 0.9082(10) -0.5210(5) 0.047(3) Uani 1 1 d . . .
H44 H 0.4537 0.8564 -0.5160 0.056 Uiso 1 1 calc R . .
C45 C 0.3292(15) 0.9299(9) -0.4778(5) 0.042(3) Uani 1 1 d . . .
C46 C 0.3687(16) 0.9438(9) -0.1343(6) 0.045(3) Uani 1 1 d . . .
H46A H 0.3625 0.9376 -0.1696 0.068 Uiso 1 1 calc R . .
H46B H 0.4560 0.9193 -0.1225 0.068 Uiso 1 1 calc R . .
H46C H 0.3708 1.0016 -0.1373 0.068 Uiso 1 1 calc R . .
C47 C 0.0940(16) 0.9396(10) -0.1060(7) 0.054(3) Uani 1 1 d . . .
H47A H 0.0958 0.9968 -0.1074 0.081 Uiso 1 1 calc R . .
H47B H 0.0160 0.9103 -0.0777 0.081 Uiso 1 1 calc R . .
H47C H 0.0792 0.9355 -0.1410 0.081 Uiso 1 1 calc R . .
C48 C 0.2394(14) 0.9015(7) -0.0931(5) 0.038(2) Uani 1 1 d . . .
H48 H 0.2357 0.8436 -0.0928 0.046 Uiso 1 1 calc R . .
C49 C 0.2599(10) 0.8321(6) 0.0057(5) 0.0277(19) Uani 1 1 d . . .
C50 C 0.2726(13) 0.7938(7) 0.1068(5) 0.035(2) Uani 1 1 d . . .
H50 H 0.2698 0.7380 0.1031 0.042 Uiso 1 1 calc R . .
C51 C 0.1330(17) 0.8024(9) 0.1458(5) 0.047(3) Uani 1 1 d . . .
H51A H 0.1347 0.8556 0.1516 0.070 Uiso 1 1 calc R . .
H51B H 0.1273 0.7597 0.1804 0.070 Uiso 1 1 calc R . .
H51C H 0.0498 0.7974 0.1296 0.070 Uiso 1 1 calc R . .
C52 C 0.4112(15) 0.8029(9) 0.1282(6) 0.046(3) Uani 1 1 d . . .
H52A H 0.4936 0.7921 0.1037 0.069 Uiso 1 1 calc R . .
H52B H 0.4071 0.7642 0.1643 0.069 Uiso 1 1 calc R . .
H52C H 0.4204 0.8583 0.1300 0.069 Uiso 1 1 calc R . .
C53 C 0.2791(12) 0.9390(7) 0.0375(5) 0.034(2) Uani 1 1 d . . .
C54 C 0.2644(13) 0.9708(8) -0.0182(6) 0.039(2) Uani 1 1 d . . .
C55 C 0.2648(15) 1.0548(8) -0.0446(6) 0.043(3) Uani 1 1 d . . .
H55 H 0.2536 1.0750 -0.0813 0.051 Uiso 1 1 calc R . .
C56 C 0.2821(17) 1.1079(8) -0.0150(6) 0.049(3) Uani 1 1 d . . .
H56 H 0.2828 1.1648 -0.0319 0.059 Uiso 1 1 calc R . .
C57 C 0.2992(16) 1.0762(8) 0.0421(6) 0.045(3) Uani 1 1 d . . .
H57 H 0.3105 1.1128 0.0617 0.054 Uiso 1 1 calc R . .
C58 C 0.2990(14) 0.9930(9) 0.0675(6) 0.043(3) Uani 1 1 d . . .
H58 H 0.3119 0.9725 0.1040 0.052 Uiso 1 1 calc R . .
N1 N 0.3105(11) 0.5633(7) 0.4367(4) 0.0337(19) Uani 1 1 d . . .
N2 N 0.2380(13) 0.4525(7) 0.4210(4) 0.041(2) Uani 1 1 d . . .
N3 N 0.5124(11) 0.5984(6) 0.2380(4) 0.0336(19) Uani 1 1 d . . .
N4 N 0.2454(8) 0.5960(5) -0.0001(3) 0.0222(15) Uani 1 1 d . . .
N5 N 0.2750(11) 0.8543(6) 0.0504(4) 0.0330(19) Uani 1 1 d . . .
N6 N 0.2526(11) 0.9019(6) -0.0357(4) 0.0349(19) Uani 1 1 d . . .
N7 N -0.0021(11) 0.8491(6) -0.2368(4) 0.0343(19) Uani 1 1 d . . .
N8 N 0.2905(11) 0.8860(7) -0.4232(4) 0.037(2) Uani 1 1 d . . .
N9 N 0.1876(11) 1.0041(6) -0.4331(4) 0.0337(19) Uani 1 1 d . . .
Br1 Br 0.61260(17) 0.47586(9) 0.34530(6) 0.0483(3) Uani 1 1 d . . .
Br2 Br 0.21279(17) 0.65671(11) 0.29803(6) 0.0538(4) Uani 1 1 d . . .
Br3 Br 0.50465(13) 0.73447(8) -0.04256(6) 0.0419(3) Uani 1 1 d . . .
Br4 Br -0.00511(12) 0.71081(8) 0.04255(5) 0.0375(3) Uani 1 1 d . . .
Br5 Br 0.29381(16) 0.96328(9) -0.29192(5) 0.0443(3) Uani 1 1 d . . .
Br6 Br -0.08857(16) 0.83525(9) -0.34832(6) 0.0467(3) Uani 1 1 d . . .
Pd1 Pd 0.41112(10) 0.56366(5) 0.32047(3) 0.0342(2) Uani 1 1 d . . .
Pd2 Pd 0.25094(7) 0.71877(4) 0.00213(3) 0.0258(2) Uani 1 1 d . . .
Pd3 Pd 0.10432(10) 0.89487(5) -0.31895(3) 0.0339(2) Uani 1 1 d . . .
Cl3 Cl 0.4705(6) 0.7837(3) 0.7855(3) 0.0827(14) Uani 1 1 d D . .
Cl1 Cl 0.6784(6) 0.6533(4) 0.8032(3) 0.0908(15) Uani 1 1 d D . .
Cl2 Cl 0.3757(7) 0.6136(4) 0.8079(3) 0.0951(17) Uani 1 1 d D . .
C99 C 0.4975(9) 0.6795(5) 0.8224(6) 0.083(6) Uani 1 1 d D . .
H99 H 0.4785 0.6728 0.8621 0.100 Uiso 1 1 calc R . .
Cl4 Cl 0.9748(7) 0.3616(3) 0.2638(2) 0.0788(12) Uani 1 1 d . . .
Cl6 Cl 1.0211(7) 0.5348(4) 0.2564(3) 0.0879(14) Uani 1 1 d . . .
Cl5 Cl 0.9955(8) 0.4923(6) 0.1615(3) 0.112(2) Uani 1 1 d . . .
C98 C 0.923(3) 0.4628(16) 0.2317(11) 0.085(6) Uani 1 1 d U . .
H98 H 0.8177 0.4686 0.2385 0.102 Uiso 1 1 calc R . .
Cl7 Cl 0.2280(7) 0.1587(3) 0.7943(2) 0.0812(14) Uani 1 1 d D . .
Cl8 Cl 0.2464(10) 0.2592(5) 0.6773(3) 0.108(2) Uani 1 1 d DU . .
Cl9 Cl 0.4923(14) 0.1887(9) 0.7235(6) 0.154(4) Uani 1 1 d DU . .
C97 C 0.3049(14) 0.1723(9) 0.7250(4) 0.094(7) Uani 1 1 d DU . .
H97 H 0.2893 0.1220 0.7152 0.112 Uiso 1 1 calc R . .
Cl10 Cl 0.6335(10) 0.0578(6) 0.7800(4) 0.114(2) Uani 1 1 d DU . .
Cl11 Cl 0.7335(10) 0.0751(6) 0.6673(3) 0.113(2) Uani 1 1 d DU . .
Cl12 Cl 0.9385(13) 0.0893(8) 0.7333(5) 0.146(3) Uani 1 1 d DU . .
C96 C 0.7595(13) 0.1125(11) 0.7219(5) 0.110(9) Uani 1 1 d DU . .
H96 H 0.7448 0.1722 0.7126 0.132 Uiso 1 1 calc R . .


_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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
C1 N1 1.377(17) . ?
C1 C6 1.39(2) . ?
C1 C2 1.416(17) . ?
C2 C3 1.40(2) . ?
C3 C4 1.40(2) . ?
C4 C5 1.34(2) . ?
C5 C6 1.42(2) . ?
C6 N2 1.414(17) . ?
C7 C9 1.56(2) . ?
C8 C9 1.43(3) . ?
C9 N2 1.47(2) . ?
C10 N2 1.350(17) . ?
C10 N1 1.350(15) . ?
C10 Pd1 1.959(12) . ?
C11 N1 1.483(18) . ?
C11 C12 1.515(18) . ?
C11 C13 1.52(2) . ?
C14 N3 1.343(17) . ?
C14 C15 1.413(18) . ?
C15 C16 1.393(16) . ?
C16 C17 1.379(17) . ?
C17 C18 1.396(16) . ?
C17 C19 1.433(15) . ?
C18 N3 1.343(14) . ?
C19 C20 1.190(17) . ?
C20 C21 1.430(14) . ?
C21 N4 1.344(13) . ?
C21 C22 1.404(16) . ?
C22 C23 1.402(16) . ?
C23 C24 1.387(16) . ?
C24 C25 1.401(15) . ?
C25 N4 1.329(13) . ?
C25 C26 1.457(14) . ?
C26 C27 1.187(16) . ?
C27 C29 1.423(16) . ?
C28 N7 1.336(14) . ?
C28 C29 1.392(16) . ?
C29 C30 1.391(16) . ?
C30 C31 1.383(18) . ?
C31 C32 1.361(19) . ?
C32 N7 1.354(16) . ?
C33 C34 1.480(19) . ?
C34 N8 1.509(16) . ?
C34 C35 1.54(2) . ?
C36 N9 1.345(15) . ?
C36 N8 1.353(17) . ?
C36 Pd3 1.959(11) . ?
C37 N9 1.482(17) . ?
C37 C38 1.52(2) . ?
C37 C39 1.530(17) . ?
C40 C45 1.396(19) . ?
C40 C41 1.397(17) . ?
C40 N9 1.406(16) . ?
C41 C42 1.39(2) . ?
C42 C43 1.38(2) . ?
C43 C44 1.43(2) . ?
C44 C45 1.390(19) . ?
C45 N8 1.368(17) . ?
C46 C48 1.495(19) . ?
C47 C48 1.536(18) . ?
C48 N6 1.510(16) . ?
C49 N6 1.343(14) . ?
C49 N5 1.348(15) . ?
C49 Pd2 1.955(10) . ?
C50 N5 1.502(14) . ?
C50 C52 1.519(18) . ?
C50 C51 1.538(18) . ?
C53 N5 1.372(14) . ?
C53 C58 1.402(17) . ?
C53 C54 1.404(19) . ?
C54 C55 1.379(18) . ?
C54 N6 1.388(16) . ?
C55 C56 1.37(2) . ?
C56 C57 1.44(2) . ?
C57 C58 1.36(2) . ?
N3 Pd1 2.086(10) . ?
N4 Pd2 2.101(8) . ?
N7 Pd3 2.097(9) . ?
Br1 Pd1 2.4250(16) . ?
Br2 Pd1 2.4378(17) . ?
Br3 Pd2 2.4309(13) . ?
Br4 Pd2 2.4265(13) . ?
Br5 Pd3 2.4418(16) . ?
Br6 Pd3 2.4184(16) . ?
Cl3 C99 1.771(8) . ?
Cl1 C99 1.764(8) . ?
Cl2 C99 1.771(8) . ?
Cl4 C98 1.76(3) . ?
Cl6 C98 1.86(3) . ?
Cl5 C98 1.74(3) . ?
Cl7 C97 1.758(8) . ?
Cl8 C97 1.755(8) . ?
Cl9 C97 1.769(8) . ?
Cl10 C96 1.758(8) . ?
Cl11 C96 1.764(8) . ?
Cl12 C96 1.762(8) . ?

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
N1 C1 C6 107.5(11) . . ?
N1 C1 C2 132.5(13) . . ?
C6 C1 C2 120.0(13) . . ?
C3 C2 C1 117.2(14) . . ?
C2 C3 C4 120.4(13) . . ?
C5 C4 C3 123.6(13) . . ?
C4 C5 C6 116.1(15) . . ?
C1 C6 N2 105.7(11) . . ?
C1 C6 C5 122.5(13) . . ?
N2 C6 C5 131.8(14) . . ?
C8 C9 N2 114.7(17) . . ?
C8 C9 C7 115.7(17) . . ?
N2 C9 C7 109.6(14) . . ?
N2 C10 N1 107.9(10) . . ?
N2 C10 Pd1 123.9(9) . . ?
N1 C10 Pd1 128.0(9) . . ?
N1 C11 C12 111.0(11) . . ?
N1 C11 C13 110.6(11) . . ?
C12 C11 C13 113.3(11) . . ?
N3 C14 C15 120.2(12) . . ?
C16 C15 C14 119.3(11) . . ?
C17 C16 C15 119.1(10) . . ?
C16 C17 C18 119.2(10) . . ?
C16 C17 C19 121.5(10) . . ?
C18 C17 C19 119.3(10) . . ?
N3 C18 C17 121.4(11) . . ?
C20 C19 C17 177.9(13) . . ?
C19 C20 C21 177.0(12) . . ?
N4 C21 C22 122.0(9) . . ?
N4 C21 C20 118.1(9) . . ?
C22 C21 C20 119.9(9) . . ?
C23 C22 C21 118.8(10) . . ?
C24 C23 C22 118.6(11) . . ?
C23 C24 C25 118.7(10) . . ?
N4 C25 C24 123.0(9) . . ?
N4 C25 C26 117.8(9) . . ?
C24 C25 C26 119.2(10) . . ?
C27 C26 C25 177.7(12) . . ?
C26 C27 C29 177.3(12) . . ?
N7 C28 C29 122.5(11) . . ?
C30 C29 C28 118.6(10) . . ?
C30 C29 C27 120.3(10) . . ?
C28 C29 C27 121.0(10) . . ?
C31 C30 C29 117.6(11) . . ?
C32 C31 C30 121.5(11) . . ?
N7 C32 C31 120.8(11) . . ?
C33 C34 N8 115.9(12) . . ?
C33 C34 C35 114.4(14) . . ?
N8 C34 C35 106.8(12) . . ?
N9 C36 N8 106.8(10) . . ?
N9 C36 Pd3 125.2(9) . . ?
N8 C36 Pd3 127.9(9) . . ?
N9 C37 C38 111.2(11) . . ?
N9 C37 C39 111.1(11) . . ?
C38 C37 C39 112.7(12) . . ?
C45 C40 C41 122.0(13) . . ?
C45 C40 N9 105.2(10) . . ?
C41 C40 N9 132.8(13) . . ?
C42 C41 C40 115.6(14) . . ?
C43 C42 C41 123.4(13) . . ?
C42 C43 C44 120.9(13) . . ?
C45 C44 C43 115.8(14) . . ?
N8 C45 C44 130.7(13) . . ?
N8 C45 C40 107.0(11) . . ?
C44 C45 C40 122.2(12) . . ?
C46 C48 N6 111.2(10) . . ?
C46 C48 C47 113.8(11) . . ?
N6 C48 C47 108.0(11) . . ?
N6 C49 N5 107.4(9) . . ?
N6 C49 Pd2 126.5(8) . . ?
N5 C49 Pd2 126.1(8) . . ?
N5 C50 C52 110.8(10) . . ?
N5 C50 C51 110.1(10) . . ?
C52 C50 C51 113.5(11) . . ?
N5 C53 C58 133.0(12) . . ?
N5 C53 C54 106.9(10) . . ?
C58 C53 C54 120.0(12) . . ?
C55 C54 N6 132.8(13) . . ?
C55 C54 C53 121.9(12) . . ?
N6 C54 C53 105.3(10) . . ?
C56 C55 C54 118.1(13) . . ?
C55 C56 C57 120.7(12) . . ?
C58 C57 C56 120.5(11) . . ?
C57 C58 C53 118.7(13) . . ?
C10 N1 C1 109.8(11) . . ?
C10 N1 C11 121.8(10) . . ?
C1 N1 C11 128.4(10) . . ?
C10 N2 C6 109.1(11) . . ?
C10 N2 C9 124.9(11) . . ?
C6 N2 C9 125.8(12) . . ?
C14 N3 C18 120.7(11) . . ?
C14 N3 Pd1 120.6(8) . . ?
C18 N3 Pd1 118.5(8) . . ?
C25 N4 C21 119.0(9) . . ?
C25 N4 Pd2 121.1(7) . . ?
C21 N4 Pd2 119.8(6) . . ?
C49 N5 C53 110.0(9) . . ?
C49 N5 C50 123.8(9) . . ?
C53 N5 C50 126.0(10) . . ?
C49 N6 C54 110.4(10) . . ?
C49 N6 C48 122.5(9) . . ?
C54 N6 C48 127.0(10) . . ?
C28 N7 C32 119.0(10) . . ?
C28 N7 Pd3 119.0(8) . . ?
C32 N7 Pd3 121.9(8) . . ?
C36 N8 C45 110.8(10) . . ?
C36 N8 C34 129.2(11) . . ?
C45 N8 C34 120.0(11) . . ?
C36 N9 C40 110.2(10) . . ?
C36 N9 C37 123.5(10) . . ?
C40 N9 C37 126.3(10) . . ?
C10 Pd1 N3 176.9(5) . . ?
C10 Pd1 Br1 90.3(4) . . ?
N3 Pd1 Br1 89.7(3) . . ?
C10 Pd1 Br2 88.8(4) . . ?
N3 Pd1 Br2 91.4(3) . . ?
Br1 Pd1 Br2 176.97(7) . . ?
C49 Pd2 N4 178.4(4) . . ?
C49 Pd2 Br4 88.5(3) . . ?
N4 Pd2 Br4 92.2(2) . . ?
C49 Pd2 Br3 89.4(3) . . ?
N4 Pd2 Br3 90.0(2) . . ?
Br4 Pd2 Br3 176.52(5) . . ?
C36 Pd3 N7 176.5(4) . . ?
C36 Pd3 Br6 88.1(3) . . ?
N7 Pd3 Br6 89.9(3) . . ?
C36 Pd3 Br5 90.9(3) . . ?
N7 Pd3 Br5 91.3(3) . . ?
Br6 Pd3 Br5 176.55(6) . . ?
Cl1 C99 Cl3 110.0(6) . . ?
Cl1 C99 Cl2 109.7(7) . . ?
Cl3 C99 Cl2 109.4(7) . . ?
Cl5 C98 Cl4 109.8(15) . . ?
Cl5 C98 Cl6 102.4(14) . . ?
Cl4 C98 Cl6 107.7(14) . . ?
Cl8 C97 Cl7 114.9(7) . . ?
Cl8 C97 Cl9 107.5(10) . . ?
Cl7 C97 Cl9 103.0(8) . . ?
Cl10 C96 Cl12 110.2(10) . . ?
Cl10 C96 Cl11 106.7(8) . . ?
Cl12 C96 Cl11 106.8(9) . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        67.00
_diffrn_measured_fraction_theta_full 1.000
_refine_diff_density_max         6.796
_refine_diff_density_min         -2.458
_refine_diff_density_rms         0.383
