#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/04/7020412.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_7020412
loop_
_publ_author_name
'Newman, Paul D.'
'Cavell, Kingsley J.'
'Kariuki, Benson M.'
_publ_section_title
;
 Variable coordination of a chiral diphosphine containing an amidinium/NHC
 group within its backbone: μ-P,P', κ2-P,P' and κ3-P,C,P' coordination
 modes.
;
_journal_issue                   40
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12395
_journal_page_last               12407
_journal_paper_doi               10.1039/c2dt31475d
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C94 H94 I4 N4 P4 Pd2, 0.27(I), 1.73(P F6) '
_chemical_formula_sum            'C94 H94 F10.4 I4.27 N4 P5.73 Pd2'
_chemical_formula_weight         2409.12
_chemical_name_systematic
;
?
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.8377(9)
_cell_length_b                   19.8686(12)
_cell_length_c                   21.6459(13)
_cell_measurement_reflns_used    8498
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      20.82
_cell_measurement_theta_min      1.19
_cell_volume                     11972.3(11)
_computing_cell_refinement       DENZO/SCALEPACK
_computing_data_collection       'cOLLECT,Nonius BV, 1997-2001'
_computing_data_reduction        DENZO/SCALEPACK
_computing_structure_refinement  SHELXL-97
_computing_structure_solution    SHELXs-97
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'CCD 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  0.1256
_diffrn_reflns_av_sigmaI/netI    0.1194
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            31434
_diffrn_reflns_theta_full        20.82
_diffrn_reflns_theta_max         20.82
_diffrn_reflns_theta_min         1.19
_exptl_absorpt_coefficient_mu    1.531
_exptl_absorpt_correction_T_max  0.7494
_exptl_absorpt_correction_T_min  0.6567
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Denzo/Scalepack
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.337
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4735
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.294
_refine_diff_density_min         -1.076
_refine_diff_density_rms         0.230
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.20(5)
_refine_ls_extinction_coef       0.0030(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1145
_refine_ls_number_reflns         12167
_refine_ls_number_restraints     40
_refine_ls_restrained_S_all      1.068
_refine_ls_R_factor_all          0.1281
_refine_ls_R_factor_gt           0.1023
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.2000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2721
_refine_ls_wR_factor_ref         0.2961
_reflns_number_gt                8498
_reflns_number_total             12167
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31475d.txt
_cod_data_source_block           kjc1139
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P21212
_cod_original_formula_sum        'C94 H94 F10.40 I4.27 N4 P5.73 Pd2'
_cod_database_code               7020412
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -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_group
Pd1 Pd 0.35094(5) 0.21433(8) 0.23711(9) 0.0344(5) Uani 1 1 d . 1
Pd2 Pd 0.72593(5) 0.25572(8) 0.26328(9) 0.0327(5) Uani 1 1 d . 1
C1 C 0.2783(8) 0.2301(11) 0.3556(10) 0.033(6) Uani 1 1 d . 1
C2 C 0.2500(9) 0.1820(14) 0.3845(12) 0.054(7) Uani 1 1 d . 1
H2 H 0.2646 0.1447 0.4045 0.065 Uiso 1 1 calc R 1
C3 C 0.2002(9) 0.1886(13) 0.3842(11) 0.049(7) Uani 1 1 d . 1
H3 H 0.1808 0.1557 0.4040 0.058 Uiso 1 1 calc R 1
C4 C 0.1789(10) 0.2432(15) 0.3549(13) 0.061(8) Uani 1 1 d . 1
H4 H 0.1449 0.2477 0.3547 0.073 Uiso 1 1 calc R 1
C5 C 0.2073(9) 0.2912(15) 0.3258(12) 0.060(8) Uani 1 1 d . 1
H5 H 0.1927 0.3285 0.3057 0.072 Uiso 1 1 calc R 1
C6 C 0.2569(9) 0.2847(14) 0.3261(12) 0.053(7) Uani 1 1 d . 1
H6 H 0.2763 0.3176 0.3063 0.063 Uiso 1 1 calc R 1
C7 C 0.3627(6) 0.1488(10) 0.3920(10) 0.023(5) Uani 1 1 d . 1
C8 C 0.3898(7) 0.0966(13) 0.3676(11) 0.039(6) Uani 1 1 d . 1
H8 H 0.3960 0.0948 0.3244 0.046 Uiso 1 1 calc R 1
C9 C 0.4080(7) 0.0467(12) 0.4065(11) 0.034(6) Uani 1 1 d . 1
H9 H 0.4266 0.0110 0.3899 0.041 Uiso 1 1 calc R 1
C10 C 0.3990(9) 0.0495(14) 0.4693(13) 0.052(8) Uani 1 1 d . 1
H10 H 0.4114 0.0155 0.4958 0.063 Uiso 1 1 calc R 1
C11 C 0.3718(8) 0.1017(12) 0.4940(11) 0.039(6) Uani 1 1 d . 1
H11 H 0.3655 0.1034 0.5371 0.047 Uiso 1 1 calc R 1
C12 C 0.3540(9) 0.1514(14) 0.4552(12) 0.047(7) Uani 1 1 d . 1
H12 H 0.3357 0.1874 0.4719 0.057 Uiso 1 1 calc R 1
C13 C 0.3684(8) 0.2942(13) 0.3861(11) 0.047(7) Uani 1 1 d . 1
C14 C 0.4171(7) 0.3088(10) 0.3840(9) 0.023(5) Uani 1 1 d . 1
C15 C 0.4354(9) 0.3627(12) 0.4173(11) 0.044(6) Uani 1 1 d . 1
H15 H 0.4688 0.3725 0.4157 0.053 Uiso 1 1 calc R 1
C16 C 0.4052(9) 0.4022(14) 0.4530(12) 0.055(7) Uani 1 1 d . 1
H16 H 0.4179 0.4388 0.4760 0.065 Uiso 1 1 calc R 1
C17 C 0.3563(9) 0.3882(13) 0.4551(11) 0.047(7) Uani 1 1 d . 1
H17 H 0.3355 0.4155 0.4792 0.057 Uiso 1 1 calc R 1
C18 C 0.3379(7) 0.3341(12) 0.4218(10) 0.035(6) Uani 1 1 d . 1
H18 H 0.3045 0.3244 0.4234 0.042 Uiso 1 1 calc R 1
C19 C 0.4531(7) 0.2678(11) 0.3469(10) 0.037(6) Uani 1 1 d . 1
H19A H 0.4370 0.2278 0.3292 0.045 Uiso 1 1 calc R 1
H19B H 0.4657 0.2953 0.3124 0.045 Uiso 1 1 calc R 1
C20 C 0.5402(7) 0.2740(10) 0.3753(9) 0.022(5) Uani 1 1 d . 1
H20 H 0.5446 0.3038 0.3414 0.026 Uiso 1 1 calc R 1
C21 C 0.5703(8) 0.2047(13) 0.4560(11) 0.042(7) Uani 1 1 d . 1
C22 C 0.5646(9) 0.1326(14) 0.4222(14) 0.063(8) Uani 1 1 d . 1
H22A H 0.5847 0.1307 0.3845 0.076 Uiso 1 1 calc R 1
H22B H 0.5744 0.0957 0.4502 0.076 Uiso 1 1 calc R 1
C23 C 0.5137(7) 0.1269(11) 0.4064(10) 0.029(5) Uani 1 1 d . 1
H23A H 0.4994 0.0868 0.4264 0.035 Uiso 1 1 calc R 1
H23B H 0.5095 0.1229 0.3611 0.035 Uiso 1 1 calc R 1
C24 C 0.4890(9) 0.1947(13) 0.4317(12) 0.049(7) Uani 1 1 d . 1
H24 H 0.4548 0.1874 0.4444 0.059 Uiso 1 1 calc R 1
C25 C 0.5213(8) 0.2090(13) 0.4865(11) 0.046(7) Uani 1 1 d . 1
C26 C 0.6136(7) 0.2063(12) 0.5054(11) 0.045(6) Uani 1 1 d . 1
H26A H 0.6444 0.2034 0.4837 0.067 Uiso 1 1 calc R 1
H26B H 0.6104 0.1681 0.5338 0.067 Uiso 1 1 calc R 1
H26C H 0.6122 0.2484 0.5289 0.067 Uiso 1 1 calc R 1
C27 C 0.5110(11) 0.1555(18) 0.5402(15) 0.092(10) Uani 1 1 d . 1
H27A H 0.5319 0.1648 0.5755 0.138 Uiso 1 1 calc R 1
H27B H 0.5174 0.1100 0.5248 0.138 Uiso 1 1 calc R 1
H27C H 0.4773 0.1588 0.5531 0.138 Uiso 1 1 calc R 1
C28 C 0.5104(9) 0.2830(13) 0.5161(12) 0.055(7) Uani 1 1 d . 1
H28A H 0.5318 0.2908 0.5513 0.083 Uiso 1 1 calc R 1
H28B H 0.4769 0.2850 0.5301 0.083 Uiso 1 1 calc R 1
H28C H 0.5159 0.3178 0.4848 0.083 Uiso 1 1 calc R 1
C29 C 0.6259(7) 0.2689(12) 0.3830(10) 0.036(6) Uani 1 1 d . 1
H29A H 0.6225 0.2858 0.3402 0.043 Uiso 1 1 calc R 1
H29B H 0.6436 0.2257 0.3816 0.043 Uiso 1 1 calc R 1
C30 C 0.6545(8) 0.3213(12) 0.4229(11) 0.041(6) Uani 1 1 d . 1
C31 C 0.7044(7) 0.3194(10) 0.4198(9) 0.026(5) Uani 1 1 d . 1
C32 C 0.7315(8) 0.3687(12) 0.4493(10) 0.036(6) Uani 1 1 d . 1
H32 H 0.7656 0.3674 0.4472 0.044 Uiso 1 1 calc R 1
C33 C 0.7088(8) 0.4199(12) 0.4816(10) 0.039(6) Uani 1 1 d . 1
H33 H 0.7273 0.4536 0.5017 0.046 Uiso 1 1 calc R 1
C34 C 0.6590(9) 0.4220(14) 0.4847(12) 0.053(7) Uani 1 1 d . 1
H34 H 0.6434 0.4571 0.5069 0.064 Uiso 1 1 calc R 1
C35 C 0.6319(8) 0.3728(12) 0.4554(10) 0.035(6) Uani 1 1 d . 1
H35 H 0.5979 0.3743 0.4575 0.041 Uiso 1 1 calc R 1
C36 C 0.7245(8) 0.1784(12) 0.4145(11) 0.039(6) Uani 1 1 d . 1
C37 C 0.7047(7) 0.1228(11) 0.3845(10) 0.028(5) Uani 1 1 d . 1
H37 H 0.6981 0.1247 0.3415 0.034 Uiso 1 1 calc R 1
C38 C 0.6947(8) 0.0645(13) 0.4175(11) 0.041(6) Uani 1 1 d . 1
H38 H 0.6814 0.0266 0.3971 0.049 Uiso 1 1 calc R 1
C39 C 0.7042(8) 0.0618(14) 0.4806(12) 0.048(7) Uani 1 1 d . 1
H39 H 0.6972 0.0219 0.5031 0.058 Uiso 1 1 calc R 1
C40 C 0.7237(9) 0.1171(15) 0.5107(14) 0.063(8) Uani 1 1 d . 1
H40 H 0.7303 0.1151 0.5538 0.076 Uiso 1 1 calc R 1
C41 C 0.7337(9) 0.1761(15) 0.4772(13) 0.060(8) Uani 1 1 d . 1
H41 H 0.7467 0.2143 0.4976 0.072 Uiso 1 1 calc R 1
C42 C 0.8003(9) 0.2708(14) 0.3762(11) 0.047(7) Uani 1 1 d . 1
C43 C 0.8299(9) 0.2212(14) 0.4005(11) 0.051(7) Uani 1 1 d . 1
H43 H 0.8163 0.1820 0.4184 0.061 Uiso 1 1 calc R 1
C44 C 0.8796(10) 0.2288(16) 0.3986(13) 0.066(8) Uani 1 1 d . 1
H44 H 0.8998 0.1948 0.4153 0.079 Uiso 1 1 calc R 1
C45 C 0.8995(11) 0.2861(19) 0.3724(15) 0.082(10) Uani 1 1 d . 1
H45 H 0.9334 0.2913 0.3710 0.099 Uiso 1 1 calc R 1
C46 C 0.8701(9) 0.3358(15) 0.3481(12) 0.054(7) Uani 1 1 d . 1
H46 H 0.8839 0.3749 0.3302 0.065 Uiso 1 1 calc R 1
C47 C 0.8203(10) 0.3283(16) 0.3499(13) 0.068(8) Uani 1 1 d . 1
H47 H 0.8001 0.3623 0.3333 0.082 Uiso 1 1 calc R 1
C48 C 0.7968(7) 0.2799(11) 0.1495(10) 0.031(5) Uani 1 1 d . 1
C49 C 0.8161(9) 0.3346(14) 0.1806(12) 0.055(7) Uani 1 1 d . 1
H49 H 0.7956 0.3634 0.2037 0.066 Uiso 1 1 calc R 1
C50 C 0.8649(9) 0.3477(14) 0.1784(12) 0.051(7) Uani 1 1 d . 1
H50 H 0.8779 0.3851 0.2000 0.061 Uiso 1 1 calc R 1
C51 C 0.8949(10) 0.3057(15) 0.1442(13) 0.065(8) Uani 1 1 d . 1
H51 H 0.9284 0.3146 0.1424 0.078 Uiso 1 1 calc R 1
C52 C 0.8759(8) 0.2509(13) 0.1128(11) 0.040(6) Uani 1 1 d . 1
H52 H 0.8963 0.2223 0.0894 0.048 Uiso 1 1 calc R 1
C53 C 0.8268(8) 0.2379(13) 0.1156(11) 0.041(6) Uani 1 1 d . 1
H53 H 0.8137 0.2003 0.0944 0.049 Uiso 1 1 calc R 1
C54 C 0.7193(8) 0.1881(13) 0.1083(11) 0.042(7) Uani 1 1 d . 1
C55 C 0.7233(8) 0.1953(13) 0.0447(11) 0.040(6) Uani 1 1 d . 1
H55 H 0.7318 0.2376 0.0274 0.048 Uiso 1 1 calc R 1
C56 C 0.7148(7) 0.1403(13) 0.0066(12) 0.043(6) Uani 1 1 d . 1
H56 H 0.7175 0.1450 -0.0370 0.051 Uiso 1 1 calc R 1
C57 C 0.7024(7) 0.0783(12) 0.0321(11) 0.034(6) Uani 1 1 d . 1
H57 H 0.6965 0.0408 0.0059 0.041 Uiso 1 1 calc R 1
C58 C 0.6987(8) 0.0713(13) 0.0958(12) 0.045(7) Uani 1 1 d . 1
H58 H 0.6905 0.0290 0.1133 0.054 Uiso 1 1 calc R 1
C59 C 0.7071(7) 0.1263(13) 0.1338(12) 0.042(6) Uani 1 1 d . 1
H59 H 0.7044 0.1216 0.1773 0.051 Uiso 1 1 calc R 1
C60 C 0.7022(7) 0.3316(11) 0.1150(9) 0.029(5) Uani 1 1 d . 1
C61 C 0.6524(8) 0.3347(12) 0.1140(11) 0.040(6) Uani 1 1 d . 1
C62 C 0.6294(10) 0.3849(15) 0.0803(13) 0.063(8) Uani 1 1 d . 1
H62 H 0.5953 0.3867 0.0794 0.075 Uiso 1 1 calc R 1
C63 C 0.6560(10) 0.4322(15) 0.0482(13) 0.059(8) Uani 1 1 d . 1
H63 H 0.6402 0.4667 0.0256 0.071 Uiso 1 1 calc R 1
C64 C 0.7061(11) 0.4293(17) 0.0490(14) 0.077(9) Uani 1 1 d . 1
H64 H 0.7244 0.4616 0.0268 0.092 Uiso 1 1 calc R 1
C65 C 0.7292(11) 0.3787(15) 0.0825(13) 0.064(8) Uani 1 1 d . 1
H65 H 0.7633 0.3765 0.0832 0.077 Uiso 1 1 calc R 1
C66 C 0.6186(7) 0.2868(11) 0.1513(10) 0.031(5) Uani 1 1 d . 1
H66A H 0.6376 0.2495 0.1691 0.037 Uiso 1 1 calc R 1
H66B H 0.6036 0.3120 0.1858 0.037 Uiso 1 1 calc R 1
C67 C 0.5327(8) 0.2713(11) 0.1209(11) 0.032(6) Uani 1 1 d . 1
H67 H 0.5253 0.3000 0.1547 0.038 Uiso 1 1 calc R 1
C68 C 0.5086(8) 0.1970(13) 0.0464(11) 0.046(7) Uani 1 1 d . 1
C69 C 0.5222(6) 0.1300(10) 0.0755(10) 0.026(5) Uani 1 1 d . 1
H69A H 0.5160 0.0923 0.0466 0.031 Uiso 1 1 calc R 1
H69B H 0.5039 0.1223 0.1140 0.031 Uiso 1 1 calc R 1
C70 C 0.5799(6) 0.1373(10) 0.0899(9) 0.017(5) Uani 1 1 d . 1
H70A H 0.5867 0.1354 0.1347 0.021 Uiso 1 1 calc R 1
H70B H 0.5989 0.1022 0.0683 0.021 Uiso 1 1 calc R 1
C71 C 0.5897(7) 0.2080(12) 0.0630(10) 0.033(6) Uani 1 1 d . 1
H71 H 0.6245 0.2112 0.0518 0.040 Uiso 1 1 calc R 1
C72 C 0.5600(7) 0.2174(13) 0.0049(11) 0.038(6) Uani 1 1 d . 1
C73 C 0.4664(7) 0.1858(12) -0.0018(11) 0.045(6) Uani 1 1 d . 1
H73A H 0.4577 0.2290 -0.0206 0.067 Uiso 1 1 calc R 1
H73B H 0.4384 0.1669 0.0194 0.067 Uiso 1 1 calc R 1
H73C H 0.4770 0.1546 -0.0341 0.067 Uiso 1 1 calc R 1
C74 C 0.5710(8) 0.1706(14) -0.0440(12) 0.056(7) Uani 1 1 d . 1
H74A H 0.5738 0.1252 -0.0268 0.085 Uiso 1 1 calc R 1
H74B H 0.6013 0.1835 -0.0635 0.085 Uiso 1 1 calc R 1
H74C H 0.5452 0.1714 -0.0748 0.085 Uiso 1 1 calc R 1
C75 C 0.5547(8) 0.2894(13) -0.0167(12) 0.055(7) Uani 1 1 d . 1
H75A H 0.5473 0.3183 0.0187 0.083 Uiso 1 1 calc R 1
H75B H 0.5286 0.2922 -0.0470 0.083 Uiso 1 1 calc R 1
H75C H 0.5848 0.3042 -0.0358 0.083 Uiso 1 1 calc R 1
C76 C 0.4505(7) 0.2516(12) 0.1222(10) 0.031(5) Uani 1 1 d . 1
H76A H 0.4527 0.2721 0.1638 0.038 Uiso 1 1 calc R 1
H76B H 0.4381 0.2051 0.1269 0.038 Uiso 1 1 calc R 1
C77 C 0.4138(10) 0.2954(15) 0.0791(13) 0.065(8) Uani 1 1 d . 1
C78 C 0.3645(7) 0.2842(12) 0.0830(10) 0.036(6) Uani 1 1 d . 1
C79 C 0.3329(9) 0.3248(13) 0.0503(11) 0.047(7) Uani 1 1 d . 1
H79 H 0.2993 0.3171 0.0530 0.056 Uiso 1 1 calc R 1
C80 C 0.3504(8) 0.3765(11) 0.0136(10) 0.034(6) Uani 1 1 d . 1
H80 H 0.3287 0.4042 -0.0087 0.041 Uiso 1 1 calc R 1
C81 C 0.3995(10) 0.3879(15) 0.0096(13) 0.064(8) Uani 1 1 d . 1
H81 H 0.4115 0.4235 -0.0154 0.076 Uiso 1 1 calc R 1
C82 C 0.4313(8) 0.3471(11) 0.0424(10) 0.032(6) Uani 1 1 d . 1
H82 H 0.4649 0.3546 0.0395 0.039 Uiso 1 1 calc R 1
C83 C 0.3582(8) 0.1412(13) 0.0843(12) 0.044(7) Uani 1 1 d . 1
C84 C 0.3450(8) 0.1363(13) 0.0228(12) 0.049(7) Uani 1 1 d . 1
H84 H 0.3244 0.1692 0.0050 0.059 Uiso 1 1 calc R 1
C85 C 0.3619(7) 0.0830(12) -0.0128(11) 0.039(6) Uani 1 1 d . 1
H85 H 0.3527 0.0794 -0.0550 0.046 Uiso 1 1 calc R 1
C86 C 0.3922(7) 0.0350(12) 0.0132(11) 0.037(6) Uani 1 1 d . 1
H86 H 0.4039 -0.0012 -0.0113 0.044 Uiso 1 1 calc R 1
C87 C 0.4053(7) 0.0401(12) 0.0751(10) 0.031(6) Uani 1 1 d . 1
H87 H 0.4258 0.0072 0.0929 0.038 Uiso 1 1 calc R 1
C88 C 0.3884(7) 0.0932(12) 0.1106(10) 0.032(6) Uani 1 1 d . 1
H88 H 0.3975 0.0967 0.1528 0.038 Uiso 1 1 calc R 1
C89 C 0.2737(8) 0.2203(12) 0.1228(10) 0.035(6) Uani 1 1 d . 1
C90 C 0.2528(9) 0.2736(14) 0.1541(12) 0.053(7) Uani 1 1 d . 1
H90 H 0.2725 0.3062 0.1740 0.064 Uiso 1 1 calc R 1
C91 C 0.2029(9) 0.2795(14) 0.1566(12) 0.056(7) Uani 1 1 d . 1
H91 H 0.1885 0.3158 0.1783 0.067 Uiso 1 1 calc R 1
C92 C 0.1742(10) 0.2319(15) 0.1272(13) 0.064(8) Uani 1 1 d . 1
H92 H 0.1402 0.2359 0.1285 0.076 Uiso 1 1 calc R 1
C93 C 0.1952(9) 0.1784(13) 0.0958(11) 0.048(7) Uani 1 1 d . 1
H93 H 0.1755 0.1458 0.0760 0.058 Uiso 1 1 calc R 1
C94 C 0.2451(7) 0.1726(11) 0.0934(9) 0.025(5) Uani 1 1 d . 1
H94 H 0.2594 0.1362 0.0718 0.030 Uiso 1 1 calc R 1
N1 N 0.4934(7) 0.2461(11) 0.3876(9) 0.048(5) Uani 1 1 d . 1
N2 N 0.5772(6) 0.2582(9) 0.4112(8) 0.029(4) Uani 1 1 d . 1
N3 N 0.5010(7) 0.2497(10) 0.0922(8) 0.033(5) Uani 1 1 d . 1
N4 N 0.5792(6) 0.2582(9) 0.1093(8) 0.034(5) Uani 1 1 d . 1
P1 P 0.34310(19) 0.2196(3) 0.3437(3) 0.0390(16) Uani 1 1 d . 1
P2 P 0.33930(18) 0.2143(3) 0.1305(3) 0.0341(16) Uani 1 1 d . 1
P3 P 0.73638(18) 0.2549(3) 0.3716(3) 0.0387(16) Uani 1 1 d . 1
P4 P 0.73292(18) 0.2626(3) 0.1578(3) 0.0349(15) Uani 1 1 d . 1
I1 I 0.30766(5) 0.09661(8) 0.24038(8) 0.0537(5) Uani 1 1 d . 1
I2 I 0.37553(6) 0.34004(10) 0.23247(12) 0.0815(7) Uani 1 1 d . 1
I3 I 0.68763(7) 0.37306(11) 0.26746(12) 0.0908(7) Uani 1 1 d . 1
I4 I 0.77887(9) 0.15222(15) 0.25983(14) 0.1250(10) Uani 1 1 d . 1
F1 F 0.6588(10) 0.9693(10) 0.7084(13) 0.131(16) Uani 0.472(11) 1 d PD 1
F2 F 0.6879(7) 1.0485(14) 0.6490(12) 0.135(16) Uani 0.472(11) 1 d PD 1
F3 F 0.6511(8) 1.0756(11) 0.7343(9) 0.080(9) Uani 0.472(11) 1 d PD 1
F4 F 0.6143(10) 1.0885(14) 0.6451(12) 0.126(16) Uani 0.472(11) 1 d PD 1
F5 F 0.6247(10) 0.9933(16) 0.6191(10) 0.154(19) Uani 0.472(11) 1 d PD 1
F6 F 0.5884(6) 1.0190(16) 0.7046(13) 0.136(17) Uani 0.472(11) 1 d PD 1
P5 P 0.6388(5) 1.0317(8) 0.6779(8) 0.092(7) Uani 0.472(11) 1 d PD 1
P6 P 0.5000 0.0000 0.2436(9) 0.104(6) Uani 0.732(8) 2 d SPD 1
F7 F 0.4659(9) -0.0307(11) 0.1960(9) 0.152(12) Uani 0.732(8) 1 d PD 1
F8 F 0.4683(9) -0.0235(11) 0.2967(9) 0.134(11) Uani 0.732(8) 1 d PD 1
F9 F 0.4743(7) 0.0675(6) 0.2404(12) 0.124(10) Uani 0.732(8) 1 d PD 1
I5 I 0.4727(3) 0.1324(5) 0.2346(4) 0.088(4) Uani 0.268(7) 1 d P 2
F14 F 0.4188(6) 0.7978(10) 0.7886(7) 0.127(8) Uani 0.894(11) 1 d PD 1
F11 F 0.4393(6) 0.8329(9) 0.6959(7) 0.126(8) Uani 0.894(11) 1 d PD 1
F12 F 0.5053(5) 0.7725(9) 0.7039(7) 0.129(8) Uani 0.894(11) 1 d PD 1
F13 F 0.4809(7) 0.7464(11) 0.7972(7) 0.133(9) Uani 0.894(11) 1 d PD 1
F15 F 0.4879(6) 0.8462(9) 0.7747(8) 0.147(9) Uani 0.894(11) 1 d PD 1
F10 F 0.4357(6) 0.7249(8) 0.7166(8) 0.175(12) Uani 0.894(11) 1 d PD 1
P7 P 0.4610(4) 0.7873(6) 0.7441(6) 0.170(7) Uani 0.894(11) 1 d PD 1
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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
P1 Pd1 P2 166.36(18) . .
P1 Pd1 I2 91.13(18) . .
P2 Pd1 I2 89.94(18) . .
P1 Pd1 I1 88.31(17) . .
P2 Pd1 I1 87.85(17) . .
I2 Pd1 I1 168.06(8) . .
P4 Pd2 P3 167.69(17) . .
P4 Pd2 I4 88.24(17) . .
P3 Pd2 I4 87.23(17) . .
P4 Pd2 I3 90.95(17) . .
P3 Pd2 I3 91.30(18) . .
I4 Pd2 I3 168.95(9) . .
C2 C1 C6 120(2) . .
C2 C1 P1 122.9(19) . .
C6 C1 P1 116.4(18) . .
C1 C2 C3 120(3) . .
C1 C2 H2 120.1 . .
C3 C2 H2 120.1 . .
C4 C3 C2 120(3) . .
C4 C3 H3 120.0 . .
C2 C3 H3 120.0 . .
C5 C4 C3 120(3) . .
C5 C4 H4 120.0 . .
C3 C4 H4 120.0 . .
C6 C5 C4 120(3) . .
C6 C5 H5 120.0 . .
C4 C5 H5 120.0 . .
C5 C6 C1 120(3) . .
C5 C6 H6 120.0 . .
C1 C6 H6 120.0 . .
C8 C7 C12 120(2) . .
C8 C7 P1 121.2(17) . .
C12 C7 P1 118.6(17) . .
C7 C8 C9 120(2) . .
C7 C8 H8 120.0 . .
C9 C8 H8 120.0 . .
C10 C9 C8 120(2) . .
C10 C9 H9 120.0 . .
C8 C9 H9 120.0 . .
C9 C10 C11 120(2) . .
C9 C10 H10 119.8 . .
C11 C10 H10 119.8 . .
C12 C11 C10 120(2) . .
C12 C11 H11 120.2 . .
C10 C11 H11 120.2 . .
C11 C12 C7 120(2) . .
C11 C12 H12 119.8 . .
C7 C12 H12 119.8 . .
C14 C13 C18 120(2) . .
C14 C13 P1 121.0(18) . .
C18 C13 P1 119.3(17) . .
C13 C14 C15 120(2) . .
C13 C14 C19 123(2) . .
C15 C14 C19 116.5(19) . .
C16 C15 C14 120(2) . .
C16 C15 H15 119.8 . .
C14 C15 H15 119.8 . .
C15 C16 C17 120(3) . .
C15 C16 H16 120.0 . .
C17 C16 H16 120.0 . .
C16 C17 C18 120(2) . .
C16 C17 H17 120.0 . .
C18 C17 H17 120.0 . .
C17 C18 C13 120(2) . .
C17 C18 H18 120.0 . .
C13 C18 H18 120.0 . .
N1 C19 C14 109.8(17) . .
N1 C19 H19A 109.7 . .
C14 C19 H19A 109.7 . .
N1 C19 H19B 109.7 . .
C14 C19 H19B 109.7 . .
H19A C19 H19B 108.2 . .
N2 C20 N1 120.1(18) . .
N2 C20 H20 120.0 . .
N1 C20 H20 120.0 . .
N2 C21 C25 111.5(19) . .
N2 C21 C26 109.3(18) . .
C25 C21 C26 112.5(18) . .
N2 C21 C22 111.0(19) . .
C25 C21 C22 99.1(19) . .
C26 C21 C22 113(2) . .
C23 C22 C21 106(2) . .
C23 C22 H22A 110.6 . .
C21 C22 H22A 110.6 . .
C23 C22 H22B 110.6 . .
C21 C22 H22B 110.6 . .
H22A C22 H22B 108.7 . .
C22 C23 C24 105.7(19) . .
C22 C23 H23A 110.6 . .
C24 C23 H23A 110.6 . .
C22 C23 H23B 110.6 . .
C24 C23 H23B 110.6 . .
H23A C23 H23B 108.7 . .
N1 C24 C25 110(2) . .
N1 C24 C23 109.8(19) . .
C25 C24 C23 99.7(18) . .
N1 C24 H24 112.2 . .
C25 C24 H24 112.2 . .
C23 C24 H24 112.2 . .
C24 C25 C21 100.6(19) . .
C24 C25 C27 110(2) . .
C21 C25 C27 116(2) . .
C24 C25 C28 111(2) . .
C21 C25 C28 113(2) . .
C27 C25 C28 106(2) . .
C21 C26 H26A 109.5 . .
C21 C26 H26B 109.5 . .
H26A C26 H26B 109.5 . .
C21 C26 H26C 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
C25 C27 H27A 109.5 . .
C25 C27 H27B 109.5 . .
H27A C27 H27B 109.5 . .
C25 C27 H27C 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C25 C28 H28A 109.5 . .
C25 C28 H28B 109.5 . .
H28A C28 H28B 109.5 . .
C25 C28 H28C 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
N2 C29 C30 109.2(17) . .
N2 C29 H29A 109.8 . .
C30 C29 H29A 109.8 . .
N2 C29 H29B 109.8 . .
C30 C29 H29B 109.8 . .
H29A C29 H29B 108.3 . .
C31 C30 C35 120(2) . .
C31 C30 C29 118(2) . .
C35 C30 C29 122(2) . .
C32 C31 C30 120(2) . .
C32 C31 P3 118.7(15) . .
C30 C31 P3 121.2(17) . .
C33 C32 C31 120(2) . .
C33 C32 H32 120.0 . .
C31 C32 H32 120.0 . .
C32 C33 C34 120(2) . .
C32 C33 H33 120.0 . .
C34 C33 H33 120.0 . .
C35 C34 C33 120(2) . .
C35 C34 H34 120.0 . .
C33 C34 H34 120.0 . .
C34 C35 C30 120(2) . .
C34 C35 H35 119.9 . .
C30 C35 H35 119.9 . .
C41 C36 C37 120(2) . .
C41 C36 P3 120(2) . .
C37 C36 P3 119.9(18) . .
C38 C37 C36 120(2) . .
C38 C37 H37 120.0 . .
C36 C37 H37 120.0 . .
C37 C38 C39 120(2) . .
C37 C38 H38 120.0 . .
C39 C38 H38 120.0 . .
C40 C39 C38 120(3) . .
C40 C39 H39 119.9 . .
C38 C39 H39 119.9 . .
C39 C40 C41 120(3) . .
C39 C40 H40 120.2 . .
C41 C40 H40 120.2 . .
C36 C41 C40 120(3) . .
C36 C41 H41 120.0 . .
C40 C41 H41 120.0 . .
C43 C42 C47 120(2) . .
C43 C42 P3 119(2) . .
C47 C42 P3 121(2) . .
C42 C43 C44 120(3) . .
C42 C43 H43 119.9 . .
C44 C43 H43 119.9 . .
C45 C44 C43 120(3) . .
C45 C44 H44 120.1 . .
C43 C44 H44 120.1 . .
C46 C45 C44 120(3) . .
C46 C45 H45 119.8 . .
C44 C45 H45 119.8 . .
C45 C46 C47 120(3) . .
C45 C46 H46 120.0 . .
C47 C46 H46 120.0 . .
C42 C47 C46 120(3) . .
C42 C47 H47 120.1 . .
C46 C47 H47 120.1 . .
C49 C48 C53 120(2) . .
C49 C48 P4 118.5(18) . .
C53 C48 P4 121.7(17) . .
C50 C49 C48 121(2) . .
C50 C49 H49 119.7 . .
C48 C49 H49 119.7 . .
C49 C50 C51 120(3) . .
C49 C50 H50 120.2 . .
C51 C50 H50 120.2 . .
C52 C51 C50 120(3) . .
C52 C51 H51 119.9 . .
C50 C51 H51 119.9 . .
C51 C52 C53 120(2) . .
C51 C52 H52 120.1 . .
C53 C52 H52 120.1 . .
C48 C53 C52 120(2) . .
C48 C53 H53 119.9 . .
C52 C53 H53 119.9 . .
C55 C54 C59 120(2) . .
C55 C54 P4 118.2(19) . .
C59 C54 P4 121.5(19) . .
C54 C55 C56 120(2) . .
C54 C55 H55 120.2 . .
C56 C55 H55 120.2 . .
C55 C56 C57 120(2) . .
C55 C56 H56 119.9 . .
C57 C56 H56 119.9 . .
C58 C57 C56 120(2) . .
C58 C57 H57 120.0 . .
C56 C57 H57 120.0 . .
C59 C58 C57 120(2) . .
C59 C58 H58 120.1 . .
C57 C58 H58 120.1 . .
C58 C59 C54 120(2) . .
C58 C59 H59 119.9 . .
C54 C59 H59 119.9 . .
C65 C60 C61 120(2) . .
C65 C60 P4 120.0(18) . .
C61 C60 P4 119.9(18) . .
C60 C61 C62 120(2) . .
C60 C61 C66 124(2) . .
C62 C61 C66 115(2) . .
C63 C62 C61 120(3) . .
C63 C62 H62 119.9 . .
C61 C62 H62 119.9 . .
C62 C63 C64 120(3) . .
C62 C63 H63 120.0 . .
C64 C63 H63 120.0 . .
C63 C64 C65 120(3) . .
C63 C64 H64 120.1 . .
C65 C64 H64 120.1 . .
C60 C65 C64 120(3) . .
C60 C65 H65 120.0 . .
C64 C65 H65 120.0 . .
N4 C66 C61 110.4(17) . .
N4 C66 H66A 109.6 . .
C61 C66 H66A 109.6 . .
N4 C66 H66B 109.6 . .
C61 C66 H66B 109.6 . .
H66A C66 H66B 108.1 . .
N3 C67 N4 124(2) . .
N3 C67 H67 118.0 . .
N4 C67 H67 118.0 . .
N3 C68 C69 112.5(19) . .
N3 C68 C73 116.1(19) . .
C69 C68 C73 109.5(19) . .
N3 C68 C72 107.7(18) . .
C69 C68 C72 102.3(18) . .
C73 C68 C72 107.6(17) . .
C68 C69 C70 104.2(16) . .
C68 C69 H69A 110.9 . .
C70 C69 H69A 110.9 . .
C68 C69 H69B 110.9 . .
C70 C69 H69B 110.9 . .
H69A C69 H69B 108.9 . .
C71 C70 C69 100.4(15) . .
C71 C70 H70A 111.7 . .
C69 C70 H70A 111.7 . .
C71 C70 H70B 111.7 . .
C69 C70 H70B 111.7 . .
H70A C70 H70B 109.5 . .
N4 C71 C72 112.4(19) . .
N4 C71 C70 109.4(17) . .
C72 C71 C70 109.1(18) . .
N4 C71 H71 108.6 . .
C72 C71 H71 108.6 . .
C70 C71 H71 108.6 . .
C74 C72 C75 114(2) . .
C74 C72 C71 114(2) . .
C75 C72 C71 115.1(19) . .
C74 C72 C68 113.9(19) . .
C75 C72 C68 107.5(18) . .
C71 C72 C68 89.5(16) . .
C68 C73 H73A 109.5 . .
C68 C73 H73B 109.5 . .
H73A C73 H73B 109.5 . .
C68 C73 H73C 109.5 . .
H73A C73 H73C 109.5 . .
H73B C73 H73C 109.5 . .
C72 C74 H74A 109.5 . .
C72 C74 H74B 109.5 . .
H74A C74 H74B 109.5 . .
C72 C74 H74C 109.5 . .
H74A C74 H74C 109.5 . .
H74B C74 H74C 109.5 . .
C72 C75 H75A 109.5 . .
C72 C75 H75B 109.5 . .
H75A C75 H75B 109.5 . .
C72 C75 H75C 109.5 . .
H75A C75 H75C 109.5 . .
H75B C75 H75C 109.5 . .
N3 C76 C77 109.9(18) . .
N3 C76 H76A 109.7 . .
C77 C76 H76A 109.7 . .
N3 C76 H76B 109.7 . .
C77 C76 H76B 109.7 . .
H76A C76 H76B 108.2 . .
C82 C77 C78 120(2) . .
C82 C77 C76 120(2) . .
C78 C77 C76 120(2) . .
C79 C78 C77 120(2) . .
C79 C78 P2 118.4(17) . .
C77 C78 P2 121.6(19) . .
C80 C79 C78 120(2) . .
C80 C79 H79 120.0 . .
C78 C79 H79 120.0 . .
C79 C80 C81 120(2) . .
C79 C80 H80 119.9 . .
C81 C80 H80 119.9 . .
C80 C81 C82 120(3) . .
C80 C81 H81 120.1 . .
C82 C81 H81 120.1 . .
C77 C82 C81 120(2) . .
C77 C82 H82 120.0 . .
C81 C82 H82 120.0 . .
C84 C83 C88 120(2) . .
C84 C83 P2 120.1(19) . .
C88 C83 P2 119.4(19) . .
C83 C84 C85 120(2) . .
C83 C84 H84 120.1 . .
C85 C84 H84 120.1 . .
C86 C85 C84 120(2) . .
C86 C85 H85 119.9 . .
C84 C85 H85 119.9 . .
C85 C86 C87 120(2) . .
C85 C86 H86 120.1 . .
C87 C86 H86 120.1 . .
C88 C87 C86 120(2) . .
C88 C87 H87 120.0 . .
C86 C87 H87 120.0 . .
C87 C88 C83 120(2) . .
C87 C88 H88 120.1 . .
C83 C88 H88 120.1 . .
C90 C89 C94 120(2) . .
C90 C89 P2 115.0(18) . .
C94 C89 P2 124.5(18) . .
C89 C90 C91 120(3) . .
C89 C90 H90 120.0 . .
C91 C90 H90 120.0 . .
C92 C91 C90 120(3) . .
C92 C91 H91 120.1 . .
C90 C91 H91 120.1 . .
C93 C92 C91 120(3) . .
C93 C92 H92 119.9 . .
C91 C92 H92 119.9 . .
C92 C93 C94 120(2) . .
C92 C93 H93 120.0 . .
C94 C93 H93 120.0 . .
C89 C94 C93 120(2) . .
C89 C94 H94 120.1 . .
C93 C94 H94 120.1 . .
C24 N1 C20 119.1(19) . .
C24 N1 C19 123.0(19) . .
C20 N1 C19 117.4(19) . .
C20 N2 C21 117.5(17) . .
C20 N2 C29 115.4(17) . .
C21 N2 C29 119.6(17) . .
C67 N3 C68 121.3(19) . .
C67 N3 C76 117(2) . .
C68 N3 C76 115.8(19) . .
C67 N4 C71 117.2(18) . .
C67 N4 C66 120.3(19) . .
C71 N4 C66 121.6(16) . .
C1 P1 C7 107.5(10) . .
C1 P1 C13 102.2(10) . .
C7 P1 C13 102.5(10) . .
C1 P1 Pd1 103.7(7) . .
C7 P1 Pd1 120.2(7) . .
C13 P1 Pd1 119.0(8) . .
C89 P2 C83 106.7(11) . .
C89 P2 C78 106.0(10) . .
C83 P2 C78 100.4(11) . .
C89 P2 Pd1 103.2(7) . .
C83 P2 Pd1 119.9(9) . .
C78 P2 Pd1 119.5(7) . .
C42 P3 C36 107.3(12) . .
C42 P3 C31 108.4(11) . .
C36 P3 C31 101.6(10) . .
C42 P3 Pd2 100.1(8) . .
C36 P3 Pd2 119.5(8) . .
C31 P3 Pd2 119.3(7) . .
C48 P4 C60 105.0(10) . .
C48 P4 C54 107.0(10) . .
C60 P4 C54 101.8(10) . .
C48 P4 Pd2 101.1(7) . .
C60 P4 Pd2 120.0(7) . .
C54 P4 Pd2 120.5(8) . .
F4 P5 F1 173.3(12) . .
F4 P5 F5 82.3(14) . .
F1 P5 F5 92.8(8) . .
F4 P5 F6 83.4(13) . .
F1 P5 F6 92.1(7) . .
F5 P5 F6 89.8(6) . .
F4 P5 F3 92.8(8) . .
F1 P5 F3 92.1(7) . .
F5 P5 F3 175.1(11) . .
F6 P5 F3 89.8(6) . .
F4 P5 F2 92.8(8) . .
F1 P5 F2 91.7(7) . .
F5 P5 F2 89.9(6) . .
F6 P5 F2 176.2(11) . .
F3 P5 F2 90.1(6) . .
F9 P6 F9 175(2) 2_655 .
F9 P6 F8 92.1(15) 2_655 .
F9 P6 F8 91.8(7) . .
F9 P6 F8 91.8(7) 2_655 2_655
F9 P6 F8 92.1(15) . 2_655
F8 P6 F8 82(2) . 2_655
F9 P6 F7 84.8(14) 2_655 .
F9 P6 F7 91.7(7) . .
F8 P6 F7 91.5(7) . .
F8 P6 F7 172.5(18) 2_655 .
F9 P6 F7 91.7(7) 2_655 2_655
F9 P6 F7 84.8(14) . 2_655
F8 P6 F7 172.5(18) . 2_655
F8 P6 F7 91.5(7) 2_655 2_655
F7 P6 F7 95(2) . 2_655
F9 P6 I5 166.3(10) 2_655 .
F9 P6 I5 12.1(8) . .
F8 P6 I5 100.8(9) . .
F8 P6 I5 85.4(10) 2_655 .
F7 P6 I5 99.4(10) . .
F7 P6 I5 75.0(11) 2_655 .
F9 P6 I5 12.1(8) 2_655 2_655
F9 P6 I5 166.3(10) . 2_655
F8 P6 I5 85.4(10) . 2_655
F8 P6 I5 100.8(9) 2_655 2_655
F7 P6 I5 75.0(11) . 2_655
F7 P6 I5 99.4(10) 2_655 2_655
I5 P6 I5 171.9(9) . 2_655
I5 F9 P6 153.7(18) . .
F9 I5 P6 14.2(9) . .
F11 P7 F13 174.3(10) . .
F11 P7 F14 92.6(7) . .
F13 P7 F14 82.8(11) . .
F11 P7 F12 92.5(7) . .
F13 P7 F12 92.0(7) . .
F14 P7 F12 174.8(10) . .
F11 P7 F15 92.0(7) . .
F13 P7 F15 84.5(11) . .
F14 P7 F15 90.0(6) . .
F12 P7 F15 90.0(6) . .
F11 P7 F10 91.8(7) . .
F13 P7 F10 91.7(7) . .
F14 P7 F10 90.0(6) . .
F12 P7 F10 89.7(6) . .
F15 P7 F10 176.2(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 P1 2.321(7) .
Pd1 P2 2.330(6) .
Pd1 I2 2.592(3) .
Pd1 I1 2.632(2) .
Pd2 P4 2.295(6) .
Pd2 P3 2.362(7) .
Pd2 I4 2.531(3) .
Pd2 I3 2.565(2) .
C1 C2 1.39(3) .
C1 C6 1.39(3) .
C1 P1 1.83(2) .
C2 C3 1.39(3) .
C2 H2 0.9500 .
C3 C4 1.39(3) .
C3 H3 0.9500 .
C4 C5 1.39(4) .
C4 H4 0.9500 .
C5 C6 1.39(3) .
C5 H5 0.9500 .
C6 H6 0.9500 .
C7 C8 1.39(3) .
C7 C12 1.39(3) .
C7 P1 1.83(2) .
C8 C9 1.40(3) .
C8 H8 0.9500 .
C9 C10 1.39(3) .
C9 H9 0.9500 .
C10 C11 1.39(3) .
C10 H10 0.9500 .
C11 C12 1.39(3) .
C11 H11 0.9500 .
C12 H12 0.9500 .
C13 C14 1.39(3) .
C13 C18 1.40(3) .
C13 P1 1.88(3) .
C14 C15 1.39(3) .
C14 C19 1.52(3) .
C15 C16 1.39(3) .
C15 H15 0.9500 .
C16 C17 1.39(3) .
C16 H16 0.9500 .
C17 C18 1.39(3) .
C17 H17 0.9500 .
C18 H18 0.9500 .
C19 N1 1.49(3) .
C19 H19A 0.9900 .
C19 H19B 0.9900 .
C20 N2 1.33(2) .
C20 N1 1.44(3) .
C20 H20 0.9500 .
C21 N2 1.45(3) .
C21 C25 1.52(3) .
C21 C26 1.61(3) .
C21 C22 1.62(4) .
C22 C23 1.46(3) .
C22 H22A 0.9900 .
C22 H22B 0.9900 .
C23 C24 1.61(3) .
C23 H23A 0.9900 .
C23 H23B 0.9900 .
C24 N1 1.40(3) .
C24 C25 1.52(3) .
C24 H24 1.0000 .
C25 C27 1.60(4) .
C25 C28 1.63(3) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 N2 1.50(3) .
C29 C30 1.57(3) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.39(3) .
C30 C35 1.39(3) .
C31 C32 1.39(3) .
C31 P3 1.88(2) .
C32 C33 1.39(3) .
C32 H32 0.9500 .
C33 C34 1.39(3) .
C33 H33 0.9500 .
C34 C35 1.39(3) .
C34 H34 0.9500 .
C35 H35 0.9500 .
C36 C41 1.38(3) .
C36 C37 1.40(3) .
C36 P3 1.81(3) .
C37 C38 1.39(3) .
C37 H37 0.9500 .
C38 C39 1.39(3) .
C38 H38 0.9500 .
C39 C40 1.39(4) .
C39 H39 0.9500 .
C40 C41 1.41(4) .
C40 H40 0.9500 .
C41 H41 0.9500 .
C42 C43 1.39(3) .
C42 C47 1.39(4) .
C42 P3 1.81(2) .
C43 C44 1.39(3) .
C43 H43 0.9500 .
C44 C45 1.39(4) .
C44 H44 0.9500 .
C45 C46 1.38(4) .
C45 H45 0.9500 .
C46 C47 1.40(4) .
C46 H46 0.9500 .
C47 H47 0.9500 .
C48 C49 1.39(3) .
C48 C53 1.39(3) .
C48 P4 1.82(2) .
C49 C50 1.39(3) .
C49 H49 0.9500 .
C50 C51 1.39(4) .
C50 H50 0.9500 .
C51 C52 1.39(4) .
C51 H51 0.9500 .
C52 C53 1.39(3) .
C52 H52 0.9500 .
C53 H53 0.9500 .
C54 C55 1.39(3) .
C54 C59 1.39(3) .
C54 P4 1.87(3) .
C55 C56 1.39(3) .
C55 H55 0.9500 .
C56 C57 1.39(3) .
C56 H56 0.9500 .
C57 C58 1.39(3) .
C57 H57 0.9500 .
C58 C59 1.39(3) .
C58 H58 0.9500 .
C59 H59 0.9500 .
C60 C65 1.39(3) .
C60 C61 1.39(3) .
C60 P4 1.86(2) .
C61 C62 1.39(3) .
C61 C66 1.56(3) .
C62 C63 1.38(4) .
C62 H62 0.9500 .
C63 C64 1.40(4) .
C63 H63 0.9500 .
C64 C65 1.40(4) .
C64 H64 0.9500 .
C65 H65 0.9500 .
C66 N4 1.53(3) .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
C67 N3 1.16(3) .
C67 N4 1.35(3) .
C67 H67 0.9500 .
C68 N3 1.46(3) .
C68 C69 1.52(3) .
C68 C73 1.59(3) .
C68 C72 1.74(3) .
C69 C70 1.64(3) .
C69 H69A 0.9900 .
C69 H69B 0.9900 .
C70 C71 1.55(3) .
C70 H70A 0.9900 .
C70 H70B 0.9900 .
C71 N4 1.44(3) .
C71 C72 1.52(3) .
C71 H71 1.0000 .
C72 C74 1.44(3) .
C72 C75 1.51(3) .
C73 H73A 0.9800 .
C73 H73B 0.9800 .
C73 H73C 0.9800 .
C74 H74A 0.9800 .
C74 H74B 0.9800 .
C74 H74C 0.9800 .
C75 H75A 0.9800 .
C75 H75B 0.9800 .
C75 H75C 0.9800 .
C76 N3 1.55(3) .
C76 C77 1.64(3) .
C76 H76A 0.9900 .
C76 H76B 0.9900 .
C77 C82 1.39(3) .
C77 C78 1.39(3) .
C78 C79 1.39(3) .
C78 P2 1.87(2) .
C79 C80 1.39(3) .
C79 H79 0.9500 .
C80 C81 1.39(3) .
C80 H80 0.9500 .
C81 C82 1.39(3) .
C81 H81 0.9500 .
C82 H82 0.9500 .
C83 C84 1.39(3) .
C83 C88 1.39(3) .
C83 P2 1.84(3) .
C84 C85 1.39(3) .
C84 H84 0.9500 .
C85 C86 1.39(3) .
C85 H85 0.9500 .
C86 C87 1.39(3) .
C86 H86 0.9500 .
C87 C88 1.39(3) .
C87 H87 0.9500 .
C88 H88 0.9500 .
C89 C90 1.39(3) .
C89 C94 1.39(3) .
C89 P2 1.84(2) .
C90 C91 1.40(3) .
C90 H90 0.9500 .
C91 C92 1.39(4) .
C91 H91 0.9500 .
C92 C93 1.39(4) .
C92 H92 0.9500 .
C93 C94 1.39(3) .
C93 H93 0.9500 .
C94 H94 0.9500 .
F1 P5 1.510(10) .
F2 P5 1.541(9) .
F3 P5 1.540(9) .
F4 P5 1.499(10) .
F5 P5 1.534(9) .
F6 P5 1.539(9) .
P6 F9 1.522(10) 2_655
P6 F9 1.522(10) .
P6 F8 1.523(10) .
P6 F8 1.523(10) 2_655
P6 F7 1.529(10) .
P6 F7 1.529(10) 2_655
P6 I5 2.745(9) .
P6 I5 2.745(9) 2_655
F9 I5 1.296(14) .
F14 P7 1.534(9) .
F11 P7 1.509(9) .
F12 P7 1.537(9) .
F13 P7 1.512(9) .
F15 P7 1.539(9) .
F10 P7 1.545(9) .
