#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/72/7117247.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7117247
loop_
_publ_author_name
'Christopher J. Adams'
'Matteo Lusi'
'Emily M. Mutambi'
'A. Guy Orpen'
_publ_section_title
;
 Two-step solid-state synthesis of PEPPSI-type compounds
;
_journal_name_full               Chem.Commun.
_journal_page_first              9632
_journal_paper_doi               10.1039/C5cc02924D
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C44 H42 Br1.81 Cl2.18 N6 Pd2'
_chemical_formula_weight         1090.13
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-04-08 deposited with the CCDC.
2015-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.438(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.9070(8)
_cell_length_b                   15.9956(9)
_cell_length_c                   18.4249(10)
_cell_measurement_reflns_used    9847
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.55
_cell_volume                     4333.9(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            59907
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.88
_exptl_absorpt_coefficient_mu    2.677
_exptl_absorpt_correction_T_max  0.616
_exptl_absorpt_correction_T_min  0.487
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2163.4
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.720
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.063
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.178(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     510
_refine_ls_number_reflns         9416
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0236
_refine_ls_R_factor_gt           0.0210
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0287P)²+1.5923P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0481
_refine_ls_wR_factor_ref         0.0490
_reflns_number_gt                8956
_reflns_number_total             9416
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc02924d2.cif
_cod_data_source_block           8b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3392 2015-05-12 13:50:21Z andrius 
;
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               7117247
loop_
_symmetry_equiv_pos_as_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'
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 0.348045(12) 0.767091(11) 0.337864(10) 0.01746(5) Uani 1 1 d . . .
Br1 Br 0.20020(3) 0.72463(2) 0.35834(2) 0.02555(15) Uani 0.474(3) 1 d P . .
Cl1 Cl 0.20020(3) 0.72463(2) 0.35834(2) 0.02555(15) Uani 0.526(3) 1 d P . .
Br2 Br 0.49304(3) 0.81514(2) 0.31960(2) 0.02709(15) Uani 0.460(2) 1 d P . .
Cl2 Cl 0.49304(3) 0.81514(2) 0.31960(2) 0.02709(15) Uani 0.540(2) 1 d P . .
N1 N 0.37122(15) 0.80281(14) 0.49717(11) 0.0232(5) Uani 1 1 d . . .
N2 N 0.35271(15) 0.91736(13) 0.43630(11) 0.0214(5) Uani 1 1 d . . .
N3 N 0.33918(15) 0.68989(14) 0.24555(12) 0.0227(5) Uani 1 1 d . . .
C1 C 0.35876(17) 0.83389(16) 0.42760(14) 0.0197(5) Uani 1 1 d . . .
C2 C 0.37068(19) 0.86672(18) 0.54776(15) 0.0283(6) Uani 1 1 d . . .
H2 H 0.3772 0.8607 0.5997 0.034 Uiso 1 1 calc R . .
C3 C 0.35935(19) 0.93841(17) 0.51016(14) 0.0262(6) Uani 1 1 d . . .
H3 H 0.3564 0.9930 0.5300 0.031 Uiso 1 1 calc R . .
C4 C 0.38410(19) 0.71426(16) 0.51681(15) 0.0270(6) Uani 1 1 d . . .
H4A H 0.3782 0.6804 0.4713 0.032 Uiso 1 1 calc R . .
H4B H 0.3359 0.6964 0.5446 0.032 Uiso 1 1 calc R . .
C5 C 0.4764(2) 0.69832(15) 0.56300(14) 0.0256(6) Uani 1 1 d . . .
C6 C 0.5538(2) 0.69407(17) 0.53190(17) 0.0301(6) Uani 1 1 d . . .
H6 H 0.5493 0.6980 0.4800 0.036 Uiso 1 1 calc R . .
C7 C 0.6387(2) 0.68406(17) 0.57491(19) 0.0359(7) Uani 1 1 d . . .
H7 H 0.6920 0.6816 0.5529 0.043 Uiso 1 1 calc R . .
C8 C 0.6444(2) 0.67770(17) 0.65109(18) 0.0352(7) Uani 1 1 d . . .
H8 H 0.7020 0.6706 0.6813 0.042 Uiso 1 1 calc R . .
C9 C 0.5678(2) 0.68159(18) 0.68239(16) 0.0327(7) Uani 1 1 d . . .
H9 H 0.5726 0.6778 0.7343 0.039 Uiso 1 1 calc R . .
C10 C 0.4831(2) 0.69094(17) 0.63946(15) 0.0290(6) Uani 1 1 d . . .
H10 H 0.4299 0.6923 0.6617 0.035 Uiso 1 1 calc R . .
C11 C 0.33821(17) 0.97900(16) 0.37656(14) 0.0230(5) Uani 1 1 d . . .
H11A H 0.3483 0.9520 0.3302 0.028 Uiso 1 1 calc R . .
H11B H 0.3831 1.0247 0.3877 0.028 Uiso 1 1 calc R . .
C12 C 0.24354(18) 1.01531(17) 0.36607(14) 0.0239(5) Uani 1 1 d . . .
C13 C 0.16797(19) 0.96651(19) 0.33882(14) 0.0288(6) Uani 1 1 d . . .
H13 H 0.1757 0.9091 0.3280 0.035 Uiso 1 1 calc R . .
C14 C 0.0819(2) 1.0012(2) 0.32749(17) 0.0368(7) Uani 1 1 d . . .
H14 H 0.0304 0.9675 0.3098 0.044 Uiso 1 1 calc R . .
C15 C 0.0706(2) 1.0856(2) 0.34204(16) 0.0397(8) Uani 1 1 d . . .
H15 H 0.0116 1.1096 0.3334 0.048 Uiso 1 1 calc R . .
C16 C 0.1446(2) 1.1346(2) 0.36881(17) 0.0390(7) Uani 1 1 d . . .
H16 H 0.1367 1.1921 0.3787 0.047 Uiso 1 1 calc R . .
C17 C 0.23096(19) 1.09921(18) 0.38125(15) 0.0294(6) Uani 1 1 d . . .
H17 H 0.2820 1.1328 0.4004 0.035 Uiso 1 1 calc R . .
C18 C 0.31771(19) 0.60820(18) 0.25275(17) 0.0321(7) Uani 1 1 d . . .
H18 H 0.3043 0.5895 0.2987 0.039 Uiso 1 1 calc R . .
C19 C 0.3146(2) 0.5518(2) 0.1968(2) 0.0497(10) Uani 1 1 d . . .
H19 H 0.3013 0.4946 0.2041 0.060 Uiso 1 1 calc R . .
C20 C 0.3310(3) 0.5792(3) 0.1302(2) 0.0604(12) Uani 1 1 d . . .
H20 H 0.3279 0.5413 0.0902 0.072 Uiso 1 1 calc R . .
C21 C 0.3521(2) 0.6624(3) 0.1210(2) 0.0549(11) Uani 1 1 d . . .
H21 H 0.3631 0.6826 0.0747 0.066 Uiso 1 1 calc R . .
C22 C 0.3568(2) 0.7155(2) 0.18091(16) 0.0349(7) Uani 1 1 d . . .
H22 H 0.3733 0.7723 0.1755 0.042 Uiso 1 1 calc R . .
Pd2 Pd 0.593564(13) 0.841450(12) 0.072277(11) 0.02305(5) Uani 1 1 d . . .
Br3 Br 0.44527(3) 0.83751(3) 0.00083(3) 0.0489(2) Uani 0.496(3) 1 d P . .
Cl3 Cl 0.44527(3) 0.83751(3) 0.00083(3) 0.0489(2) Uani 0.504(3) 1 d P . .
Br4 Br 0.73548(3) 0.84169(3) 0.15148(3) 0.03397(19) Uani 0.384(3) 1 d P . .
Cl4 Cl 0.73548(3) 0.84169(3) 0.15148(3) 0.03397(19) Uani 0.616(3) 1 d P . .
N4 N 0.60155(16) 1.01186(14) 0.00673(13) 0.0259(5) Uani 1 1 d . . .
N5 N 0.58872(15) 1.01914(13) 0.12082(12) 0.0236(5) Uani 1 1 d . . .
N6 N 0.59370(17) 0.71160(13) 0.07806(13) 0.0225(4) Uani 1 1 d . . .
C23 C 0.5946(2) 0.96433(15) 0.06607(16) 0.0252(6) Uani 1 1 d . . .
C24 C 0.6010(2) 1.09561(16) 0.02464(16) 0.0290(6) Uani 1 1 d . . .
H24 H 0.6061 1.1412 -0.0075 0.035 Uiso 1 1 calc R . .
C25 C 0.5922(2) 1.10064(17) 0.09509(16) 0.0289(6) Uani 1 1 d . . .
H25 H 0.5888 1.1504 0.1226 0.035 Uiso 1 1 calc R . .
C26 C 0.5753(2) 0.99776(17) 0.19593(16) 0.0280(6) Uani 1 1 d . . .
H26A H 0.6258 1.0212 0.2317 0.034 Uiso 1 1 calc R . .
H26B H 0.5761 0.9362 0.2018 0.034 Uiso 1 1 calc R . .
C27 C 0.48661(19) 1.03161(17) 0.21170(14) 0.0256(6) Uani 1 1 d . . .
C28 C 0.4835(2) 1.10625(18) 0.24893(16) 0.0310(6) Uani 1 1 d . . .
H28 H 0.5385 1.1335 0.2694 0.037 Uiso 1 1 calc R . .
C29 C 0.4000(2) 1.1419(2) 0.25674(17) 0.0416(8) Uani 1 1 d . . .
H29 H 0.3978 1.1934 0.2821 0.050 Uiso 1 1 calc R . .
C30 C 0.3202(2) 1.1012(2) 0.22694(18) 0.0443(9) Uani 1 1 d . . .
H30 H 0.2631 1.1258 0.2307 0.053 Uiso 1 1 calc R . .
C31 C 0.3233(2) 1.0257(2) 0.19205(17) 0.0400(8) Uani 1 1 d . . .
H31 H 0.2684 0.9974 0.1731 0.048 Uiso 1 1 calc R . .
C32 C 0.4066(2) 0.99066(19) 0.18440(15) 0.0300(6) Uani 1 1 d . . .
H32 H 0.4085 0.9383 0.1603 0.036 Uiso 1 1 calc R . .
C33 C 0.6148(2) 0.98179(17) -0.06610(15) 0.0283(6) Uani 1 1 d . . .
H33A H 0.5649 1.0024 -0.1040 0.034 Uiso 1 1 calc R . .
H33B H 0.6136 0.9199 -0.0669 0.034 Uiso 1 1 calc R . .
C34 C 0.70488(18) 1.01252(17) -0.08309(14) 0.0249(6) Uani 1 1 d . . .
C35 C 0.7853(2) 0.97693(19) -0.04655(16) 0.0331(7) Uani 1 1 d . . .
H35 H 0.7826 0.9311 -0.0142 0.040 Uiso 1 1 calc R . .
C36 C 0.8681(2) 1.0078(2) -0.05707(18) 0.0414(8) Uani 1 1 d . . .
H36 H 0.9222 0.9830 -0.0317 0.050 Uiso 1 1 calc R . .
C37 C 0.8742(2) 1.0731(3) -0.1032(2) 0.0507(9) Uani 1 1 d . . .
H37 H 0.9319 1.0952 -0.1085 0.061 Uiso 1 1 calc R . .
C38 C 0.7946(3) 1.1077(2) -0.1427(2) 0.0487(9) Uani 1 1 d . . .
H38 H 0.7980 1.1516 -0.1769 0.058 Uiso 1 1 calc R . .
C39 C 0.7106(2) 1.0773(2) -0.13157(16) 0.0353(7) Uani 1 1 d . . .
H39 H 0.6565 1.1014 -0.1576 0.042 Uiso 1 1 calc R . .
C40 C 0.6066(2) 0.66536(18) 0.01976(18) 0.0349(7) Uani 1 1 d . . .
H40 H 0.6171 0.6925 -0.0239 0.042 Uiso 1 1 calc R . .
C41 C 0.6048(2) 0.57879(18) 0.02221(17) 0.0365(7) Uani 1 1 d . . .
H41 H 0.6155 0.5472 -0.0192 0.044 Uiso 1 1 calc R . .
C42 C 0.5878(2) 0.53887(18) 0.08393(18) 0.0354(7) Uani 1 1 d . . .
H42 H 0.5838 0.4796 0.0853 0.042 Uiso 1 1 calc R . .
C43 C 0.5767(2) 0.58609(19) 0.14386(17) 0.0371(7) Uani 1 1 d . . .
H43 H 0.5662 0.5600 0.1881 0.045 Uiso 1 1 calc R . .
C44 C 0.5808(2) 0.67304(18) 0.13897(16) 0.0300(6) Uani 1 1 d . . .
H44 H 0.5742 0.7056 0.1809 0.036 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C1 Pd1 N3 176.79(11) . .
C1 Pd1 Br2 89.59(8) . .
N3 Pd1 Br2 90.78(6) . .
C1 Pd1 Br1 88.36(8) . .
N3 Pd1 Br1 91.35(6) . .
Br2 Pd1 Br1 177.432(15) . .
C1 N1 C2 110.5(2) . .
C1 N1 C4 125.3(2) . .
C2 N1 C4 124.2(2) . .
C1 N2 C3 111.1(2) . .
C1 N2 C11 125.5(2) . .
C3 N2 C11 123.4(2) . .
C22 N3 C18 118.1(3) . .
C22 N3 Pd1 123.6(2) . .
C18 N3 Pd1 118.31(19) . .
N2 C1 N1 104.6(2) . .
N2 C1 Pd1 130.10(19) . .
N1 C1 Pd1 125.30(18) . .
C3 C2 N1 107.4(2) . .
C3 C2 H2 126.3 . .
N1 C2 H2 126.3 . .
C2 C3 N2 106.4(2) . .
C2 C3 H3 126.8 . .
N2 C3 H3 126.8 . .
N1 C4 C5 111.8(2) . .
N1 C4 H4A 109.3 . .
C5 C4 H4A 109.3 . .
N1 C4 H4B 109.3 . .
C5 C4 H4B 109.3 . .
H4A C4 H4B 107.9 . .
C6 C5 C10 119.3(3) . .
C6 C5 C4 121.5(3) . .
C10 C5 C4 119.1(3) . .
C5 C6 C7 121.2(3) . .
C5 C6 H6 119.4 . .
C7 C6 H6 119.4 . .
C6 C7 C8 118.8(3) . .
C6 C7 H7 120.6 . .
C8 C7 H7 120.6 . .
C9 C8 C7 120.3(3) . .
C9 C8 H8 119.8 . .
C7 C8 H8 119.8 . .
C8 C9 C10 120.8(3) . .
C8 C9 H9 119.6 . .
C10 C9 H9 119.6 . .
C9 C10 C5 119.5(3) . .
C9 C10 H10 120.3 . .
C5 C10 H10 120.3 . .
N2 C11 C12 112.0(2) . .
N2 C11 H11A 109.2 . .
C12 C11 H11A 109.2 . .
N2 C11 H11B 109.2 . .
C12 C11 H11B 109.2 . .
H11A C11 H11B 107.9 . .
C17 C12 C13 119.0(3) . .
C17 C12 C11 120.0(2) . .
C13 C12 C11 120.9(2) . .
C14 C13 C12 120.3(3) . .
C14 C13 H13 119.8 . .
C12 C13 H13 119.8 . .
C13 C14 C15 119.9(3) . .
C13 C14 H14 120.1 . .
C15 C14 H14 120.1 . .
C16 C15 C14 120.4(3) . .
C16 C15 H15 119.8 . .
C14 C15 H15 119.8 . .
C15 C16 C17 119.6(3) . .
C15 C16 H16 120.2 . .
C17 C16 H16 120.2 . .
C12 C17 C16 120.8(3) . .
C12 C17 H17 119.6 . .
C16 C17 H17 119.6 . .
N3 C18 C19 122.8(3) . .
N3 C18 H18 118.6 . .
C19 C18 H18 118.6 . .
C20 C19 C18 118.6(4) . .
C20 C19 H19 120.7 . .
C18 C19 H19 120.7 . .
C19 C20 C21 119.9(3) . .
C19 C20 H20 120.0 . .
C21 C20 H20 120.0 . .
C20 C21 C22 118.2(4) . .
C20 C21 H21 120.9 . .
C22 C21 H21 120.9 . .
N3 C22 C21 122.3(3) . .
N3 C22 H22 118.8 . .
C21 C22 H22 118.8 . .
C23 Pd2 N6 179.33(12) . .
C23 Pd2 Br4 91.13(9) . .
N6 Pd2 Br4 88.67(7) . .
C23 Pd2 Br3 90.54(9) . .
N6 Pd2 Br3 89.71(7) . .
Br4 Pd2 Br3 175.34(2) . .
C23 N4 C24 110.4(2) . .
C23 N4 C33 126.5(2) . .
C24 N4 C33 122.9(2) . .
C23 N5 C25 110.1(2) . .
C23 N5 C26 126.0(2) . .
C25 N5 C26 123.8(2) . .
C44 N6 C40 118.8(2) . .
C44 N6 Pd2 120.69(19) . .
C40 N6 Pd2 120.52(19) . .
N4 C23 N5 105.2(2) . .
N4 C23 Pd2 127.7(2) . .
N5 C23 Pd2 127.1(2) . .
C25 C24 N4 107.3(2) . .
C25 C24 H24 126.3 . .
N4 C24 H24 126.3 . .
C24 C25 N5 106.9(3) . .
C24 C25 H25 126.5 . .
N5 C25 H25 126.5 . .
N5 C26 C27 111.0(2) . .
N5 C26 H26A 109.4 . .
C27 C26 H26A 109.4 . .
N5 C26 H26B 109.4 . .
C27 C26 H26B 109.4 . .
H26A C26 H26B 108.0 . .
C32 C27 C28 119.6(3) . .
C32 C27 C26 119.6(3) . .
C28 C27 C26 120.7(3) . .
C27 C28 C29 120.4(3) . .
C27 C28 H28 119.8 . .
C29 C28 H28 119.8 . .
C30 C29 C28 119.2(3) . .
C30 C29 H29 120.4 . .
C28 C29 H29 120.4 . .
C31 C30 C29 120.4(3) . .
C31 C30 H30 119.8 . .
C29 C30 H30 119.8 . .
C30 C31 C32 120.1(3) . .
C30 C31 H31 120.0 . .
C32 C31 H31 120.0 . .
C27 C32 C31 120.3(3) . .
C27 C32 H32 119.9 . .
C31 C32 H32 119.9 . .
N4 C33 C34 109.9(2) . .
N4 C33 H33A 109.7 . .
C34 C33 H33A 109.7 . .
N4 C33 H33B 109.7 . .
C34 C33 H33B 109.7 . .
H33A C33 H33B 108.2 . .
C39 C34 C35 118.6(3) . .
C39 C34 C33 122.0(3) . .
C35 C34 C33 119.3(3) . .
C36 C35 C34 120.4(3) . .
C36 C35 H35 119.8 . .
C34 C35 H35 119.8 . .
C37 C36 C35 121.2(3) . .
C37 C36 H36 119.4 . .
C35 C36 H36 119.4 . .
C36 C37 C38 119.4(3) . .
C36 C37 H37 120.3 . .
C38 C37 H37 120.3 . .
C39 C38 C37 119.5(3) . .
C39 C38 H38 120.2 . .
C37 C38 H38 120.2 . .
C34 C39 C38 120.8(3) . .
C34 C39 H39 119.6 . .
C38 C39 H39 119.6 . .
N6 C40 C41 121.2(3) . .
N6 C40 H40 119.4 . .
C41 C40 H40 119.4 . .
C42 C41 C40 120.1(3) . .
C42 C41 H41 119.9 . .
C40 C41 H41 119.9 . .
C41 C42 C43 118.5(3) . .
C41 C42 H42 120.7 . .
C43 C42 H42 120.7 . .
C42 C43 C44 119.0(3) . .
C42 C43 H43 120.5 . .
C44 C43 H43 120.5 . .
N6 C44 C43 122.3(3) . .
N6 C44 H44 118.9 . .
C43 C44 H44 118.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 C1 1.953(3) .
Pd1 N3 2.088(2) .
Pd1 Br2 2.3695(4) .
Pd1 Br1 2.3945(4) .
N1 C1 1.359(3) .
N1 C2 1.384(3) .
N1 C4 1.467(3) .
N2 C1 1.349(3) .
N2 C3 1.390(3) .
N2 C11 1.467(3) .
N3 C22 1.326(4) .
N3 C18 1.357(4) .
C2 C3 1.336(4) .
C2 H2 0.9500 .
C3 H3 0.9500 .
C4 C5 1.516(4) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 C6 1.371(4) .
C5 C10 1.401(4) .
C6 C7 1.387(4) .
C6 H6 0.9500 .
C7 C8 1.396(5) .
C7 H7 0.9500 .
C8 C9 1.362(5) .
C8 H8 0.9500 .
C9 C10 1.383(4) .
C9 H9 0.9500 .
C10 H10 0.9500 .
C11 C12 1.509(4) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C17 1.390(4) .
C12 C13 1.395(4) .
C13 C14 1.383(4) .
C13 H13 0.9500 .
C14 C15 1.392(5) .
C14 H14 0.9500 .
C15 C16 1.376(5) .
C15 H15 0.9500 .
C16 C17 1.390(4) .
C16 H16 0.9500 .
C17 H17 0.9500 .
C18 C19 1.365(4) .
C18 H18 0.9500 .
C19 C20 1.361(6) .
C19 H19 0.9500 .
C20 C21 1.385(6) .
C20 H20 0.9500 .
C21 C22 1.386(5) .
C21 H21 0.9500 .
C22 H22 0.9500 .
Pd2 C23 1.969(2) .
Pd2 N6 2.080(2) .
Pd2 Br4 2.3648(5) .
Pd2 Br3 2.3810(5) .
N4 C23 1.350(4) .
N4 C24 1.380(3) .
N4 C33 1.469(3) .
N5 C23 1.350(3) .
N5 C25 1.391(3) .
N5 C26 1.471(4) .
N6 C44 1.322(4) .
N6 C40 1.344(4) .
C24 C25 1.329(4) .
C24 H24 0.9500 .
C25 H25 0.9500 .
C26 C27 1.500(4) .
C26 H26A 0.9900 .
C26 H26B 0.9900 .
C27 C32 1.381(4) .
C27 C28 1.381(4) .
C28 C29 1.399(4) .
C28 H28 0.9500 .
C29 C30 1.387(5) .
C29 H29 0.9500 .
C30 C31 1.372(5) .
C30 H30 0.9500 .
C31 C32 1.391(4) .
C31 H31 0.9500 .
C32 H32 0.9500 .
C33 C34 1.510(4) .
C33 H33A 0.9900 .
C33 H33B 0.9900 .
C34 C39 1.380(4) .
C34 C35 1.396(4) .
C35 C36 1.373(5) .
C35 H35 0.9500 .
C36 C37 1.359(5) .
C36 H36 0.9500 .
C37 C38 1.400(5) .
C37 H37 0.9500 .
C38 C39 1.389(5) .
C38 H38 0.9500 .
C39 H39 0.9500 .
C40 C41 1.386(4) .
C40 H40 0.9500 .
C41 C42 1.364(5) .
C41 H41 0.9500 .
C42 C43 1.370(5) .
C42 H42 0.9500 .
C43 C44 1.396(4) .
C43 H43 0.9500 .
C44 H44 0.9500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
Br2 Pd1 N3 C22 -48.2(2) . . . .
Br1 Pd1 N3 C22 130.4(2) . . . .
Br2 Pd1 N3 C18 129.09(19) . . . .
Br1 Pd1 N3 C18 -52.3(2) . . . .
C3 N2 C1 N1 -1.2(3) . . . .
C11 N2 C1 N1 -179.5(2) . . . .
C3 N2 C1 Pd1 176.5(2) . . . .
C11 N2 C1 Pd1 -1.7(4) . . . .
C2 N1 C1 N2 1.4(3) . . . .
C4 N1 C1 N2 -178.3(2) . . . .
C2 N1 C1 Pd1 -176.54(19) . . . .
C4 N1 C1 Pd1 3.8(4) . . . .
Br2 Pd1 C1 N2 73.3(2) . . . .
Br1 Pd1 C1 N2 -105.1(2) . . . .
Br2 Pd1 C1 N1 -109.3(2) . . . .
Br1 Pd1 C1 N1 72.2(2) . . . .
C1 N1 C2 C3 -1.0(3) . . . .
C4 N1 C2 C3 178.6(3) . . . .
N1 C2 C3 N2 0.2(3) . . . .
C1 N2 C3 C2 0.7(3) . . . .
C11 N2 C3 C2 178.9(2) . . . .
C1 N1 C4 C5 117.3(3) . . . .
C2 N1 C4 C5 -62.3(4) . . . .
N1 C4 C5 C6 -78.1(3) . . . .
N1 C4 C5 C10 99.5(3) . . . .
C10 C5 C6 C7 -1.1(4) . . . .
C4 C5 C6 C7 176.4(2) . . . .
C5 C6 C7 C8 0.4(4) . . . .
C6 C7 C8 C9 -0.2(4) . . . .
C7 C8 C9 C10 0.7(4) . . . .
C8 C9 C10 C5 -1.4(4) . . . .
C6 C5 C10 C9 1.6(4) . . . .
C4 C5 C10 C9 -176.0(2) . . . .
C1 N2 C11 C12 107.5(3) . . . .
C3 N2 C11 C12 -70.5(3) . . . .
N2 C11 C12 C17 113.4(3) . . . .
N2 C11 C12 C13 -68.8(3) . . . .
C17 C12 C13 C14 -0.3(4) . . . .
C11 C12 C13 C14 -178.1(3) . . . .
C12 C13 C14 C15 1.2(4) . . . .
C13 C14 C15 C16 -1.1(5) . . . .
C14 C15 C16 C17 0.1(5) . . . .
C13 C12 C17 C16 -0.7(4) . . . .
C11 C12 C17 C16 177.1(3) . . . .
C15 C16 C17 C12 0.8(5) . . . .
C22 N3 C18 C19 0.7(4) . . . .
Pd1 N3 C18 C19 -176.7(2) . . . .
N3 C18 C19 C20 -2.1(5) . . . .
C18 C19 C20 C21 1.4(5) . . . .
C19 C20 C21 C22 0.6(6) . . . .
C18 N3 C22 C21 1.4(4) . . . .
Pd1 N3 C22 C21 178.7(2) . . . .
C20 C21 C22 N3 -2.1(5) . . . .
Br4 Pd2 N6 C44 71.6(2) . . . .
Br3 Pd2 N6 C44 -104.1(2) . . . .
Br4 Pd2 N6 C40 -108.6(2) . . . .
Br3 Pd2 N6 C40 75.7(2) . . . .
C24 N4 C23 N5 0.6(3) . . . .
C33 N4 C23 N5 176.3(2) . . . .
C24 N4 C23 Pd2 -179.1(2) . . . .
C33 N4 C23 Pd2 -3.4(4) . . . .
C25 N5 C23 N4 0.0(3) . . . .
C26 N5 C23 N4 176.6(2) . . . .
C25 N5 C23 Pd2 179.7(2) . . . .
C26 N5 C23 Pd2 -3.6(4) . . . .
Br4 Pd2 C23 N4 112.8(3) . . . .
Br3 Pd2 C23 N4 -71.5(3) . . . .
Br4 Pd2 C23 N5 -66.9(2) . . . .
Br3 Pd2 C23 N5 108.8(2) . . . .
C23 N4 C24 C25 -1.0(3) . . . .
C33 N4 C24 C25 -176.9(3) . . . .
N4 C24 C25 N5 1.0(3) . . . .
C23 N5 C25 C24 -0.6(3) . . . .
C26 N5 C25 C24 -177.4(2) . . . .
C23 N5 C26 C27 -116.3(3) . . . .
C25 N5 C26 C27 59.9(3) . . . .
N5 C26 C27 C32 78.2(3) . . . .
N5 C26 C27 C28 -97.4(3) . . . .
C32 C27 C28 C29 -2.3(4) . . . .
C26 C27 C28 C29 173.3(3) . . . .
C27 C28 C29 C30 0.3(4) . . . .
C28 C29 C30 C31 1.8(4) . . . .
C29 C30 C31 C32 -1.9(4) . . . .
C28 C27 C32 C31 2.2(4) . . . .
C26 C27 C32 C31 -173.4(3) . . . .
C30 C31 C32 C27 -0.1(4) . . . .
C23 N4 C33 C34 -116.6(3) . . . .
C24 N4 C33 C34 58.6(3) . . . .
N4 C33 C34 C39 -104.3(3) . . . .
N4 C33 C34 C35 73.0(3) . . . .
C39 C34 C35 C36 2.0(4) . . . .
C33 C34 C35 C36 -175.3(3) . . . .
C34 C35 C36 C37 -0.2(5) . . . .
C35 C36 C37 C38 -2.4(5) . . . .
C36 C37 C38 C39 3.1(5) . . . .
C35 C34 C39 C38 -1.3(4) . . . .
C33 C34 C39 C38 176.0(3) . . . .
C37 C38 C39 C34 -1.2(5) . . . .
C44 N6 C40 C41 1.2(5) . . . .
Pd2 N6 C40 C41 -178.5(3) . . . .
N6 C40 C41 C42 1.5(5) . . . .
C40 C41 C42 C43 -2.8(5) . . . .
C41 C42 C43 C44 1.6(5) . . . .
C40 N6 C44 C43 -2.5(5) . . . .
Pd2 N6 C44 C43 177.2(2) . . . .
C42 C43 C44 N6 1.1(5) . . . .
