#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:48:05 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179514 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/11/4341167.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_4341167
loop_
_publ_author_name
'Teng, Qiaoqiao'
'Huynh, Han Vinh'
_publ_section_title
;
 Determining the electron-donating properties of bidentate ligands by
 (13)c NMR spectroscopy.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10964
_journal_page_last               10973
_journal_paper_doi               10.1021/ic501325j
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C45 H62 Br2 Cl2 F12 N12 P2 Pd2'
_chemical_formula_weight         1504.53
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                112.263(17)
_cell_angle_beta                 99.074(18)
_cell_angle_gamma                98.184(18)
_cell_formula_units_Z            2
_cell_length_a                   13.372(12)
_cell_length_b                   14.825(13)
_cell_length_c                   16.378(15)
_cell_measurement_reflns_used    978
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.17
_cell_measurement_theta_min      3.02
_cell_volume                     2894(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_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         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0399
_diffrn_reflns_av_sigmaI/netI    0.0465
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            37912
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    2.233
_exptl_absorpt_correction_T_max  0.6637
_exptl_absorpt_correction_T_min  0.5262
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.727
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1500
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.645
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     843
_refine_ls_number_reflns         13287
_refine_ls_number_restraints     567
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0566
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0671P)²+2.3182P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1180
_refine_ls_wR_factor_ref         0.1240
_reflns_number_gt                10810
_reflns_number_total             13287
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501325j_si_002.cif
_cod_data_source_block           11
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/COD-crude-data--automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 4341164--4341170.cif.

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 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4341167
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
P1 P 0.68325(13) 0.17845(16) 0.13447(11) 0.0271(5) Uani 0.673(4) 1 d PDU A 1
F1 F 0.6712(4) 0.1566(4) 0.0299(2) 0.0382(11) Uani 0.673(4) 1 d PDU A 1
F2 F 0.7997(3) 0.2362(4) 0.1537(3) 0.0548(13) Uani 0.673(4) 1 d PDU A 1
F3 F 0.6969(3) 0.2006(4) 0.2386(2) 0.0471(12) Uani 0.673(4) 1 d PDU A 1
F4 F 0.5679(4) 0.1174(5) 0.1133(6) 0.0424(16) Uani 0.673(4) 1 d PDU A 1
F5 F 0.6416(4) 0.2772(3) 0.1514(3) 0.0533(12) Uani 0.673(4) 1 d PDU A 1
F6 F 0.7242(3) 0.0784(3) 0.1157(3) 0.0497(12) Uani 0.673(4) 1 d PDU A 1
P2 P 0.7581(3) 0.3029(3) 0.7621(2) 0.0407(9) Uani 0.673(4) 1 d PDU A 1
F7 F 0.8521(3) 0.2566(4) 0.7870(3) 0.0515(12) Uani 0.673(4) 1 d PDU A 1
F8 F 0.8310(6) 0.4083(4) 0.8219(4) 0.100(2) Uani 0.673(4) 1 d PDU A 1
F9 F 0.6641(6) 0.3463(6) 0.7345(6) 0.085(2) Uani 0.673(4) 1 d PDU A 1
F10 F 0.6923(4) 0.1930(3) 0.7005(3) 0.0600(14) Uani 0.673(4) 1 d PDU A 1
F11 F 0.7175(6) 0.2966(6) 0.8461(4) 0.080(2) Uani 0.673(4) 1 d PDU A 1
F12 F 0.7984(4) 0.3025(6) 0.6767(4) 0.0754(17) Uani 0.673(4) 1 d PDU A 1
P1A P 0.6575(4) 0.2125(4) 0.1158(3) 0.0477(14) Uani 0.327(4) 1 d PDU A 2
F1A F 0.6384(11) 0.1759(10) 0.0097(5) 0.071(4) Uani 0.327(4) 1 d PDU A 2
F2A F 0.7346(8) 0.3107(6) 0.1298(8) 0.078(3) Uani 0.327(4) 1 d PDU A 2
F3A F 0.6800(8) 0.2473(9) 0.2220(4) 0.065(3) Uani 0.327(4) 1 d PDU A 2
F4A F 0.5835(14) 0.1132(10) 0.1028(16) 0.070(5) Uani 0.327(4) 1 d PDU A 2
F5A F 0.5662(8) 0.2688(8) 0.1197(8) 0.072(3) Uani 0.327(4) 1 d PDU A 2
F6A F 0.7546(7) 0.1636(9) 0.1145(8) 0.069(3) Uani 0.327(4) 1 d PDU A 2
P2A P 0.7481(6) 0.3179(5) 0.7695(5) 0.042(2) Uani 0.327(4) 1 d PDU A 2
F7A F 0.8610(7) 0.3252(12) 0.8203(8) 0.082(4) Uani 0.327(4) 1 d PDU A 2
F8A F 0.7480(9) 0.4167(7) 0.8507(6) 0.066(3) Uani 0.327(4) 1 d PDU A 2
F9A F 0.6309(7) 0.3048(11) 0.7248(9) 0.069(4) Uani 0.327(4) 1 d PDU A 2
F10A F 0.7511(12) 0.2216(10) 0.6861(8) 0.100(4) Uani 0.327(4) 1 d PDU A 2
F11A F 0.7058(15) 0.2568(11) 0.8217(11) 0.089(5) Uani 0.327(4) 1 d PDU A 2
F12A F 0.7896(11) 0.3791(11) 0.7173(9) 0.094(4) Uani 0.327(4) 1 d PDU A 2
Pd1 Pd 0.75596(2) 0.77492(2) 0.605097(19) 0.02432(9) Uani 1 1 d . . .
Pd2 Pd 0.08907(2) 0.16367(2) 0.885481(19) 0.02412(9) Uani 1 1 d . . .
Br1 Br 0.77655(4) 0.68166(3) 0.70037(3) 0.03363(11) Uani 1 1 d . . .
Br2 Br 0.07786(3) 0.06973(3) 0.72188(3) 0.03411(11) Uani 1 1 d . . .
N1 N 0.7866(3) 0.5831(2) 0.4642(2) 0.0316(8) Uani 1 1 d . . .
N2 N 0.9280(3) 0.7008(2) 0.5151(2) 0.0276(7) Uani 1 1 d . . .
N3 N 0.6073(3) 0.8570(3) 0.7310(2) 0.0296(7) Uani 1 1 d . . .
N4 N 0.7155(3) 0.9695(3) 0.7197(2) 0.0295(7) Uani 1 1 d . . .
N5 N 0.7763(3) 0.9669(3) 0.5913(2) 0.0313(8) Uani 1 1 d . . .
N6 N 0.7394(3) 0.8567(3) 0.4558(2) 0.0380(9) Uani 1 1 d . . .
N7 N 0.3094(3) 0.2480(3) 0.8874(2) 0.0341(8) Uani 1 1 d . . .
N8 N 0.2094(2) 0.3469(2) 0.8753(2) 0.0227(6) Uani 1 1 d . . .
N9 N -0.0455(3) -0.0329(2) 0.8731(2) 0.0285(7) Uani 1 1 d . . .
N10 N -0.1069(3) 0.0951(2) 0.9321(2) 0.0283(7) Uani 1 1 d . . .
N11 N -0.0184(3) 0.2619(2) 1.0266(2) 0.0269(7) Uani 1 1 d . . .
N12 N 0.1431(3) 0.3299(2) 1.0807(2) 0.0284(7) Uani 1 1 d . . .
C1 C 0.8281(3) 0.6807(3) 0.5201(3) 0.0285(9) Uani 1 1 d . . .
C2 C 0.8625(4) 0.5404(3) 0.4235(3) 0.0337(10) Uani 1 1 d . . .
C3 C 0.8608(5) 0.4437(3) 0.3621(3) 0.0434(12) Uani 1 1 d . . .
H3 H 0.8008 0.3934 0.3394 0.052 Uiso 1 1 calc R . .
C4 C 0.9522(5) 0.4267(4) 0.3369(3) 0.0485(14) Uani 1 1 d . . .
H4 H 0.9536 0.3631 0.2963 0.058 Uiso 1 1 calc R . .
C5 C 1.0425(4) 0.5013(4) 0.3702(3) 0.0442(12) Uani 1 1 d . . .
H5 H 1.1030 0.4864 0.3526 0.053 Uiso 1 1 calc R . .
C6 C 1.0433(4) 0.5964(4) 0.4285(3) 0.0371(10) Uani 1 1 d . . .
H6 H 1.1028 0.6472 0.4496 0.045 Uiso 1 1 calc R . .
C7 C 0.9518(4) 0.6142(3) 0.4550(3) 0.0307(9) Uani 1 1 d . . .
C8 C 0.6789(4) 0.5325(4) 0.4518(3) 0.0441(11) Uani 1 1 d . . .
H8 H 0.6458 0.5826 0.4894 0.053 Uiso 1 1 calc R . .
C9 C 0.6184(5) 0.4962(4) 0.3543(4) 0.0558(14) Uani 1 1 d . . .
H9A H 0.6306 0.5486 0.3338 0.084 Uiso 1 1 calc R . .
H9B H 0.5456 0.4778 0.3510 0.084 Uiso 1 1 calc R . .
H9C H 0.6407 0.4391 0.3165 0.084 Uiso 1 1 calc R . .
C10 C 0.6743(5) 0.4500(4) 0.4860(4) 0.0554(14) Uani 1 1 d . . .
H10A H 0.6982 0.3955 0.4461 0.083 Uiso 1 1 calc R . .
H10B H 0.6040 0.4270 0.4873 0.083 Uiso 1 1 calc R . .
H10C H 0.7177 0.4757 0.5459 0.083 Uiso 1 1 calc R . .
C11 C 0.9968(3) 0.8005(3) 0.5613(3) 0.0303(9) Uani 1 1 d . . .
H11 H 0.9596 0.8436 0.6014 0.036 Uiso 1 1 calc R . .
C12 C 1.0964(4) 0.8011(4) 0.6213(3) 0.0415(11) Uani 1 1 d . . .
H12A H 1.0796 0.7697 0.6605 0.062 Uiso 1 1 calc R . .
H12B H 1.1339 0.8688 0.6572 0.062 Uiso 1 1 calc R . .
H12C H 1.1385 0.7652 0.5840 0.062 Uiso 1 1 calc R . .
C13 C 1.0151(4) 0.8432(3) 0.4929(3) 0.0435(12) Uani 1 1 d . . .
H13A H 1.0498 0.8019 0.4511 0.065 Uiso 1 1 calc R . .
H13B H 1.0575 0.9097 0.5239 0.065 Uiso 1 1 calc R . .
H13C H 0.9497 0.8450 0.4603 0.065 Uiso 1 1 calc R . .
C14 C 0.6862(3) 0.8696(3) 0.6917(3) 0.0255(8) Uani 1 1 d . . .
C15 C 0.5877(4) 0.9484(3) 0.7817(3) 0.0377(10) Uani 1 1 d . . .
H15 H 0.5367 0.9587 0.8149 0.045 Uiso 1 1 calc R . .
C16 C 0.6551(4) 1.0192(3) 0.7747(3) 0.0376(10) Uani 1 1 d . . .
H16 H 0.6602 1.0879 0.8013 0.045 Uiso 1 1 calc R . .
C17 C 0.5451(3) 0.7610(3) 0.7188(3) 0.0363(10) Uani 1 1 d . . .
H17A H 0.5666 0.7074 0.6752 0.054 Uiso 1 1 calc R . .
H17B H 0.4730 0.7577 0.6975 0.054 Uiso 1 1 calc R . .
H17C H 0.5551 0.7548 0.7756 0.054 Uiso 1 1 calc R . .
C18 C 0.7988(4) 1.0120(3) 0.6894(3) 0.0330(9) Uani 1 1 d . . .
H18A H 0.8055 1.0837 0.7110 0.040 Uiso 1 1 calc R . .
H18B H 0.8639 0.9997 0.7137 0.040 Uiso 1 1 calc R . .
C19 C 0.7564(3) 0.8672(3) 0.5420(3) 0.0294(9) Uani 1 1 d . . .
C20 C 0.7699(4) 1.0177(4) 0.5360(3) 0.0443(12) Uani 1 1 d . . .
H20 H 0.7791 1.0864 0.5543 0.053 Uiso 1 1 calc R . .
C21 C 0.7481(4) 0.9490(4) 0.4515(4) 0.0475(13) Uani 1 1 d . . .
H21 H 0.7402 0.9605 0.3991 0.057 Uiso 1 1 calc R . .
C22 C 0.7120(5) 0.7633(4) 0.3750(3) 0.0495(13) Uani 1 1 d . . .
H22A H 0.7381 0.7126 0.3892 0.074 Uiso 1 1 calc R . .
H22B H 0.7419 0.7727 0.3285 0.074 Uiso 1 1 calc R . .
H22C H 0.6378 0.7430 0.3541 0.074 Uiso 1 1 calc R . .
C23 C 0.2112(3) 0.2601(3) 0.8831(2) 0.0249(8) Uani 1 1 d . . .
C24 C 0.3719(3) 0.3284(4) 0.8815(3) 0.0364(10) Uani 1 1 d . . .
C25 C 0.4768(4) 0.3503(5) 0.8808(4) 0.0535(14) Uani 1 1 d . . .
H25 H 0.5198 0.3071 0.8843 0.064 Uiso 1 1 calc R . .
C26 C 0.5134(4) 0.4380(5) 0.8749(4) 0.0666(18) Uani 1 1 d . . .
H26 H 0.5833 0.4552 0.8755 0.080 Uiso 1 1 calc R . .
C27 C 0.4495(5) 0.5021(5) 0.8681(4) 0.0572(15) Uani 1 1 d . . .
H27 H 0.4777 0.5604 0.8632 0.069 Uiso 1 1 calc R . .
C28 C 0.3462(4) 0.4824(4) 0.8684(3) 0.0418(11) Uani 1 1 d . . .
H28 H 0.3041 0.5262 0.8647 0.050 Uiso 1 1 calc R . .
C29 C 0.3073(3) 0.3918(3) 0.8744(3) 0.0310(9) Uani 1 1 d . . .
C30 C 0.3412(5) 0.1574(4) 0.8910(4) 0.0550(15) Uani 1 1 d . . .
H30 H 0.2797 0.1167 0.8956 0.066 Uiso 1 1 calc R . .
C31 C 0.3671(5) 0.0946(4) 0.8020(4) 0.0526(14) Uani 1 1 d . . .
H31A H 0.3085 0.0779 0.7527 0.079 Uiso 1 1 calc R . .
H31B H 0.3831 0.0345 0.8044 0.079 Uiso 1 1 calc R . .
H31C H 0.4258 0.1321 0.7931 0.079 Uiso 1 1 calc R . .
C32 C 0.4204(6) 0.1778(6) 0.9699(5) 0.084(2) Uani 1 1 d U . .
H32A H 0.4843 0.2134 0.9664 0.126 Uiso 1 1 calc R . .
H32B H 0.4300 0.1160 0.9726 0.126 Uiso 1 1 calc R . .
H32C H 0.3997 0.2177 1.0233 0.126 Uiso 1 1 calc R . .
C33 C 0.1131(3) 0.3821(3) 0.8633(3) 0.0274(8) Uani 1 1 d . . .
H33 H 0.0569 0.3325 0.8643 0.033 Uiso 1 1 calc R . .
C34 C 0.0877(4) 0.3857(4) 0.7713(3) 0.0393(10) Uani 1 1 d . . .
H34A H 0.1386 0.4370 0.7693 0.059 Uiso 1 1 calc R . .
H34B H 0.0202 0.4002 0.7613 0.059 Uiso 1 1 calc R . .
H34C H 0.0880 0.3223 0.7249 0.059 Uiso 1 1 calc R . .
C35 C 0.1186(4) 0.4800(3) 0.9419(3) 0.0396(11) Uani 1 1 d . . .
H35A H 0.1323 0.4718 0.9977 0.059 Uiso 1 1 calc R . .
H35B H 0.0537 0.4998 0.9345 0.059 Uiso 1 1 calc R . .
H35C H 0.1733 0.5305 0.9433 0.059 Uiso 1 1 calc R . .
C36 C -0.0289(3) 0.0656(3) 0.8932(3) 0.0266(8) Uani 1 1 d . . .
C37 C -0.1326(4) -0.0635(3) 0.8998(3) 0.0328(9) Uani 1 1 d . . .
H37 H -0.1592 -0.1281 0.8930 0.039 Uiso 1 1 calc R . .
C38 C -0.1714(3) 0.0171(3) 0.9374(3) 0.0320(9) Uani 1 1 d . . .
H38 H -0.2296 0.0199 0.9620 0.038 Uiso 1 1 calc R . .
C39 C 0.0199(4) -0.0994(3) 0.8322(3) 0.0333(9) Uani 1 1 d . . .
H39A H 0.0717 -0.0646 0.8138 0.050 Uiso 1 1 calc R . .
H39B H -0.0220 -0.1564 0.7803 0.050 Uiso 1 1 calc R . .
H39C H 0.0531 -0.1212 0.8756 0.050 Uiso 1 1 calc R . .
C40 C -0.1153(3) 0.1990(3) 0.9647(3) 0.0306(9) Uani 1 1 d . . .
H40A H -0.1301 0.2174 0.9139 0.037 Uiso 1 1 calc R . .
H40B H -0.1717 0.2080 0.9956 0.037 Uiso 1 1 calc R . .
C41 C 0.0760(3) 0.2566(3) 1.0069(3) 0.0265(8) Uani 1 1 d . . .
C42 C -0.0103(4) 0.3379(3) 1.1106(3) 0.0316(9) Uani 1 1 d . . .
H42 H -0.0644 0.3553 1.1384 0.038 Uiso 1 1 calc R . .
C43 C 0.0895(4) 0.3807(3) 1.1436(3) 0.0329(10) Uani 1 1 d . . .
H43 H 0.1187 0.4350 1.1988 0.040 Uiso 1 1 calc R . .
C44 C 0.2546(4) 0.3545(4) 1.0957(3) 0.0399(10) Uani 1 1 d . . .
H44A H 0.2794 0.2942 1.0720 0.060 Uiso 1 1 calc R . .
H44B H 0.2848 0.3894 1.1596 0.060 Uiso 1 1 calc R . .
H44C H 0.2739 0.3962 1.0655 0.060 Uiso 1 1 calc R . .
C1S C 0.5762(9) 0.1773(9) 0.5069(8) 0.146(4) Uani 1 1 d DU . .
H1SA H 0.5346 0.1119 0.4928 0.175 Uiso 0.700(5) 1 calc PR B 1
H1SB H 0.6241 0.1979 0.5650 0.175 Uiso 0.700(5) 1 calc PR B 1
H1SC H 0.5401 0.2277 0.5130 0.175 Uiso 0.300(5) 1 d PR B 2
H1SD H 0.6236 0.1942 0.5660 0.175 Uiso 0.300(5) 1 d PR B 2
Cl2 Cl 0.64997(16) 0.16390(16) 0.42508(14) 0.0843(5) Uani 1 1 d DU B .
Cl1 Cl 0.50051(17) 0.2528(3) 0.51933(18) 0.0895(11) Uani 0.700(5) 1 d PDU B 1
Cl1A Cl 0.4894(4) 0.0585(5) 0.4738(6) 0.094(2) Uani 0.300(5) 1 d PDU . 2
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
Pd Pd -0.9988 1.0072 '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'
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_3
F5 P1 F3 90.0(3) .
F5 P1 F4 89.7(4) .
F3 P1 F4 90.5(4) .
F5 P1 F2 92.0(3) .
F3 P1 F2 90.3(2) .
F4 P1 F2 178.1(4) .
F5 P1 F6 179.0(3) .
F3 P1 F6 90.9(3) .
F4 P1 F6 89.9(4) .
F2 P1 F6 88.3(3) .
F5 P1 F1 90.2(2) .
F3 P1 F1 179.2(3) .
F4 P1 F1 90.3(4) .
F2 P1 F1 89.0(3) .
F6 P1 F1 88.9(2) .
F8 P2 F9 94.2(5) .
F8 P2 F12 90.2(4) .
F9 P2 F12 90.0(4) .
F8 P2 F7 87.1(4) .
F9 P2 F7 178.3(4) .
F12 P2 F7 88.9(3) .
F8 P2 F10 175.5(5) .
F9 P2 F10 89.8(4) .
F12 P2 F10 87.7(4) .
F7 P2 F10 88.8(3) .
F8 P2 F11 92.4(5) .
F9 P2 F11 92.0(5) .
F12 P2 F11 176.6(5) .
F7 P2 F11 89.1(4) .
F10 P2 F11 89.5(4) .
F5A P1A F4A 92.3(9) .
F5A P1A F6A 175.8(7) .
F4A P1A F6A 91.7(10) .
F5A P1A F2A 89.3(7) .
F4A P1A F2A 178.2(11) .
F6A P1A F2A 86.6(6) .
F5A P1A F1A 91.9(7) .
F4A P1A F1A 90.1(10) .
F6A P1A F1A 89.0(7) .
F2A P1A F1A 90.5(7) .
F5A P1A F3A 90.0(6) .
F4A P1A F3A 90.0(9) .
F6A P1A F3A 89.1(6) .
F2A P1A F3A 89.4(6) .
F1A P1A F3A 178.0(8) .
F8A P2A F12A 90.6(8) .
F8A P2A F10A 177.4(11) .
F12A P2A F10A 86.9(9) .
F8A P2A F11A 89.3(8) .
F12A P2A F11A 179.6(11) .
F10A P2A F11A 93.2(10) .
F8A P2A F9A 92.3(7) .
F12A P2A F9A 93.8(9) .
F10A P2A F9A 88.4(8) .
F11A P2A F9A 85.9(10) .
F8A P2A F7A 87.3(7) .
F12A P2A F7A 92.3(8) .
F10A P2A F7A 92.3(8) .
F11A P2A F7A 88.0(9) .
F9A P2A F7A 173.9(10) .
C19 Pd1 C14 85.89(16) .
C19 Pd1 C1 94.52(17) .
C14 Pd1 C1 179.00(16) .
C19 Pd1 Br1 171.35(13) .
C14 Pd1 Br1 91.63(12) .
C1 Pd1 Br1 87.83(13) .
C41 Pd2 C23 93.49(16) .
C41 Pd2 C36 85.44(16) .
C23 Pd2 C36 176.99(16) .
C41 Pd2 Br2 166.48(11) .
C23 Pd2 Br2 86.08(11) .
C36 Pd2 Br2 95.62(12) .
C1 N1 C2 109.2(4) .
C1 N1 C8 124.0(4) .
C2 N1 C8 126.8(4) .
C1 N2 C7 109.6(3) .
C1 N2 C11 123.8(3) .
C7 N2 C11 126.5(3) .
C14 N3 C15 110.4(4) .
C14 N3 C17 126.0(3) .
C15 N3 C17 123.5(4) .
C14 N4 C16 111.7(3) .
C14 N4 C18 120.5(3) .
C16 N4 C18 127.8(4) .
C19 N5 C20 111.2(4) .
C19 N5 C18 123.1(3) .
C20 N5 C18 125.7(4) .
C19 N6 C21 110.8(4) .
C19 N6 C22 126.9(4) .
C21 N6 C22 122.3(4) .
C23 N7 C24 110.1(3) .
C23 N7 C30 123.1(4) .
C24 N7 C30 126.7(4) .
C23 N8 C29 110.6(3) .
C23 N8 C33 122.4(3) .
C29 N8 C33 126.8(3) .
C36 N9 C37 110.8(3) .
C36 N9 C39 125.8(3) .
C37 N9 C39 123.3(3) .
C36 N10 C38 112.0(3) .
C36 N10 C40 120.9(3) .
C38 N10 C40 127.1(3) .
C41 N11 C42 111.4(4) .
C41 N11 C40 123.7(3) .
C42 N11 C40 124.8(3) .
C41 N12 C43 110.5(4) .
C41 N12 C44 126.6(3) .
C43 N12 C44 122.9(4) .
N2 C1 N1 107.6(3) .
N2 C1 Pd1 126.4(3) .
N1 C1 Pd1 125.8(3) .
C7 C2 N1 107.2(4) .
C7 C2 C3 120.5(4) .
N1 C2 C3 132.3(5) .
C4 C3 C2 116.9(5) .
C3 C4 C5 122.2(4) .
C6 C5 C4 120.9(5) .
C5 C6 C7 117.4(5) .
C2 C7 C6 122.2(4) .
C2 C7 N2 106.4(4) .
C6 C7 N2 131.5(4) .
N1 C8 C9 111.3(4) .
N1 C8 C10 111.6(4) .
C9 C8 C10 112.9(4) .
N2 C11 C13 109.9(4) .
N2 C11 C12 112.3(4) .
C13 C11 C12 113.6(4) .
N3 C14 N4 104.4(3) .
N3 C14 Pd1 134.3(3) .
N4 C14 Pd1 121.3(3) .
C16 C15 N3 107.7(4) .
C15 C16 N4 105.8(4) .
N5 C18 N4 109.2(4) .
N6 C19 N5 104.5(4) .
N6 C19 Pd1 135.8(3) .
N5 C19 Pd1 119.7(3) .
C21 C20 N5 106.3(4) .
C20 C21 N6 107.2(4) .
N8 C23 N7 107.0(3) .
N8 C23 Pd2 126.9(3) .
N7 C23 Pd2 126.1(3) .
C29 C24 C25 121.4(5) .
C29 C24 N7 105.9(4) .
C25 C24 N7 132.6(5) .
C26 C25 C24 117.0(5) .
C25 C26 C27 122.0(5) .
C28 C27 C26 122.3(5) .
C27 C28 C29 116.3(5) .
N8 C29 C24 106.3(4) .
N8 C29 C28 132.8(4) .
C24 C29 C28 121.0(4) .
C32 C30 N7 113.7(5) .
C32 C30 C31 113.6(5) .
N7 C30 C31 110.9(4) .
N8 C33 C35 110.7(3) .
N8 C33 C34 110.6(3) .
C35 C33 C34 113.8(4) .
N9 C36 N10 104.2(3) .
N9 C36 Pd2 132.9(3) .
N10 C36 Pd2 122.6(3) .
C38 C37 N9 107.3(4) .
C37 C38 N10 105.6(4) .
N11 C40 N10 109.1(3) .
N12 C41 N11 104.0(3) .
N12 C41 Pd2 134.7(3) .
N11 C41 Pd2 121.0(3) .
C43 C42 N11 106.5(4) .
C42 C43 N12 107.6(4) .
Cl1 C1S Cl2 118.7(7) .
Cl1 C1S Cl1A 103.3(7) .
Cl2 C1S Cl1A 107.5(7) .
C1S Cl1A Cl1A 127.3(6) 2_656
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
P1 F5 1.582(4) .
P1 F3 1.585(4) .
P1 F4 1.586(4) .
P1 F2 1.587(4) .
P1 F6 1.592(4) .
P1 F1 1.594(4) .
P2 F8 1.567(4) .
P2 F9 1.572(4) .
P2 F12 1.574(4) .
P2 F7 1.586(4) .
P2 F10 1.586(4) .
P2 F11 1.586(4) .
P1A F5A 1.570(5) .
P1A F4A 1.572(5) .
P1A F6A 1.573(5) .
P1A F2A 1.575(5) .
P1A F1A 1.577(5) .
P1A F3A 1.579(5) .
P2A F8A 1.562(5) .
P2A F12A 1.567(5) .
P2A F10A 1.569(5) .
P2A F11A 1.571(5) .
P2A F9A 1.572(5) .
P2A F7A 1.572(5) .
Pd1 C19 2.003(4) .
Pd1 C14 2.033(4) .
Pd1 C1 2.038(4) .
Pd1 Br1 2.4556(16) .
Pd2 C41 1.996(4) .
Pd2 C23 2.028(4) .
Pd2 C36 2.042(4) .
Pd2 Br2 2.475(2) .
N1 C1 1.360(5) .
N1 C2 1.397(5) .
N1 C8 1.470(6) .
N2 C1 1.349(6) .
N2 C7 1.406(5) .
N2 C11 1.467(5) .
N3 C14 1.347(5) .
N3 C15 1.382(5) .
N3 C17 1.467(6) .
N4 C14 1.350(5) .
N4 C16 1.379(5) .
N4 C18 1.448(5) .
N5 C19 1.350(5) .
N5 C20 1.381(6) .
N5 C18 1.448(6) .
N6 C19 1.337(5) .
N6 C21 1.387(6) .
N6 C22 1.455(6) .
N7 C23 1.346(5) .
N7 C24 1.399(6) .
N7 C30 1.483(6) .
N8 C23 1.342(5) .
N8 C29 1.386(5) .
N8 C33 1.470(5) .
N9 C36 1.345(5) .
N9 C37 1.383(5) .
N9 C39 1.455(5) .
N10 C36 1.346(5) .
N10 C38 1.380(5) .
N10 C40 1.454(5) .
N11 C41 1.357(5) .
N11 C42 1.385(5) .
N11 C40 1.450(6) .
N12 C41 1.353(5) .
N12 C43 1.393(5) .
N12 C44 1.442(6) .
C2 C7 1.376(7) .
C2 C3 1.399(6) .
C3 C4 1.376(8) .
C4 C5 1.391(8) .
C5 C6 1.368(6) .
C6 C7 1.389(6) .
C8 C9 1.520(7) .
C8 C10 1.523(7) .
C11 C13 1.516(6) .
C11 C12 1.522(7) .
C15 C16 1.336(7) .
C20 C21 1.326(7) .
C24 C29 1.388(6) .
C24 C25 1.397(7) .
C25 C26 1.367(9) .
C26 C27 1.388(9) .
C27 C28 1.372(7) .
C28 C29 1.416(6) .
C30 C32 1.436(9) .
C30 C31 1.527(7) .
C33 C35 1.515(6) .
C33 C34 1.515(6) .
C37 C38 1.341(6) .
C42 C43 1.322(7) .
C1S Cl1 1.592(11) .
C1S Cl2 1.755(11) .
C1S Cl1A 1.801(13) .
Cl1A Cl1A 2.239(12) 2_656
