#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:58:04 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179908 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/04/7020410.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_7020410
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_absolute_configuration ad
_chemical_formula_moiety         'C47 H47 Cl2 N2 P2 Pd, P1 F6, C1 H1 Cl3'
_chemical_formula_sum            'C48 H48 Cl5 F6 N2 P3 Pd'
_chemical_formula_weight         1143.44
_chemical_name_systematic
;
?
;
_space_group_IT_number           5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C 2y'
_symmetry_space_group_name_H-M   'C 1 2 1'
_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                 117.031(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   26.7720(9)
_cell_length_b                   14.6590(6)
_cell_length_c                   28.2434(13)
_cell_measurement_reflns_used    9398
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.71
_cell_measurement_theta_min      2.25
_cell_volume                     9873.3(7)
_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 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0001
_diffrn_reflns_av_sigmaI/netI    0.1065
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            15228
_diffrn_reflns_theta_full        24.71
_diffrn_reflns_theta_max         24.71
_diffrn_reflns_theta_min         2.25
_exptl_absorpt_coefficient_mu    0.803
_exptl_absorpt_correction_T_max  0.9610
_exptl_absorpt_correction_T_min  0.8559
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Denzo/Scalepack
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             4640
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.346
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.120
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.09(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1218
_refine_ls_number_reflns         15228
_refine_ls_number_restraints     265
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.1530
_refine_ls_R_factor_gt           0.0853
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.027
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0893P)²+136.1955P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1835
_refine_ls_wR_factor_ref         0.2224
_reflns_number_gt                9398
_reflns_number_total             15228
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            c2dt31475d.txt
_cod_data_source_block           kjc1134
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      C2
_cod_database_code               7020410
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_assembly
_atom_site_disorder_group
C1 C 0.2733(6) 0.0838(13) 0.6202(7) 0.028(4) Uani 1 1 d U . .
H1 H 0.2757 0.1327 0.5992 0.034 Uiso 1 1 calc R . .
C2 C 0.2176(7) -0.0333(12) 0.6385(8) 0.044(5) Uani 1 1 d . . .
C3 C 0.2221(6) 0.0034(10) 0.6902(6) 0.041(4) Uani 1 1 d . . .
H3A H 0.2058 -0.0401 0.7062 0.049 Uiso 1 1 calc R . .
H3B H 0.2023 0.0625 0.6846 0.049 Uiso 1 1 calc R . .
C4 C 0.2865(6) 0.0157(12) 0.7270(7) 0.035(4) Uani 1 1 d . . .
H4A H 0.2958 0.0809 0.7356 0.042 Uiso 1 1 calc R . .
H4B H 0.2984 -0.0188 0.7605 0.042 Uiso 1 1 calc R . .
C5 C 0.3157(6) -0.0220(10) 0.6948(6) 0.040(4) Uani 1 1 d . . .
H5 H 0.3526 -0.0512 0.7180 0.047 Uiso 1 1 calc R . .
C6 C 0.2721(6) -0.0908(10) 0.6585(6) 0.040(4) Uani 1 1 d . . .
C7 C 0.1646(8) -0.0865(15) 0.6065(9) 0.067(6) Uani 1 1 d . . .
H7A H 0.1330 -0.0565 0.6087 0.100 Uiso 1 1 calc R . .
H7B H 0.1688 -0.1486 0.6206 0.100 Uiso 1 1 calc R . .
H7C H 0.1574 -0.0889 0.5692 0.100 Uiso 1 1 calc R . .
C8 C 0.2846(7) -0.1223(14) 0.6109(8) 0.069(6) Uani 1 1 d . . .
H8A H 0.2761 -0.0721 0.5854 0.097 Uiso 1 1 calc R . .
H8B H 0.2612 -0.1751 0.5930 0.097 Uiso 1 1 calc R . .
H8C H 0.3242 -0.1390 0.6250 0.097 Uiso 1 1 calc R . .
C9 C 0.2735(9) -0.1765(15) 0.6929(9) 0.069(7) Uani 1 1 d . . .
H9A H 0.3125 -0.1942 0.7157 0.103 Uiso 1 1 calc R . .
H9B H 0.2536 -0.2274 0.6693 0.103 Uiso 1 1 calc R . .
H9C H 0.2552 -0.1613 0.7151 0.103 Uiso 1 1 calc R . .
C10 C 0.1738(6) 0.1050(11) 0.5758(7) 0.026(4) Uani 1 1 d . . .
H10A H 0.1398 0.0714 0.5712 0.031 Uiso 1 1 calc R . .
H10B H 0.1761 0.1604 0.5968 0.031 Uiso 1 1 calc R . .
C11 C 0.1648(7) 0.1348(13) 0.5236(8) 0.034(5) Uani 1 1 d . . .
C12 C 0.1602(8) 0.2273(12) 0.5061(8) 0.035(5) Uani 1 1 d . . .
C13 C 0.1478(7) 0.2416(14) 0.4509(8) 0.041(5) Uani 1 1 d . . .
H13 H 0.1422 0.3021 0.4373 0.050 Uiso 1 1 calc R . .
C14 C 0.1442(10) 0.1759(15) 0.4203(9) 0.068(7) Uani 1 1 d . . .
H14 H 0.1351 0.1892 0.3843 0.082 Uiso 1 1 calc R . .
C15 C 0.1529(8) 0.0854(13) 0.4366(7) 0.047(5) Uani 1 1 d . . .
H15 H 0.1513 0.0384 0.4128 0.056 Uiso 1 1 calc R . .
C16 C 0.1638(7) 0.0651(12) 0.4880(8) 0.041(5) Uani 1 1 d . . .
H16 H 0.1707 0.0036 0.4999 0.049 Uiso 1 1 calc R . .
C17 C 0.1294(7) 0.3238(13) 0.5809(7) 0.034(5) Uani 1 1 d . . .
C18 C 0.0806(7) 0.2684(15) 0.5589(9) 0.051(6) Uani 1 1 d . . .
H18 H 0.0722 0.2279 0.5300 0.061 Uiso 1 1 calc R . .
C19 C 0.0451(9) 0.2792(17) 0.5843(9) 0.060(7) Uani 1 1 d . . .
H19 H 0.0133 0.2410 0.5744 0.072 Uiso 1 1 calc R . .
C20 C 0.0569(10) 0.344(2) 0.6224(9) 0.079(9) Uani 1 1 d . . .
H20 H 0.0312 0.3520 0.6367 0.095 Uiso 1 1 calc R . .
C21 C 0.1040(9) 0.3978(18) 0.6414(9) 0.063(6) Uani 1 1 d . . .
H21 H 0.1118 0.4408 0.6691 0.075 Uiso 1 1 calc R . .
C22 C 0.1382(7) 0.3871(14) 0.6192(7) 0.042(5) Uani 1 1 d . . .
H22 H 0.1702 0.4254 0.6306 0.051 Uiso 1 1 calc R . .
C23 C 0.1642(8) 0.4239(15) 0.5139(8) 0.044(5) Uani 1 1 d . . .
C24 C 0.1075(9) 0.4422(15) 0.4763(9) 0.058(6) Uani 1 1 d . . .
H24 H 0.0795 0.3971 0.4692 0.069 Uiso 1 1 calc R . .
C25 C 0.0926(9) 0.5272(17) 0.4494(9) 0.068(7) Uani 1 1 d . . .
H25 H 0.0546 0.5411 0.4259 0.081 Uiso 1 1 calc R . .
C26 C 0.1350(9) 0.5890(15) 0.4584(9) 0.057(6) Uani 1 1 d . . .
H26 H 0.1261 0.6442 0.4385 0.069 Uiso 1 1 calc R . .
C27 C 0.1886(7) 0.5733(12) 0.4944(7) 0.031(4) Uani 1 1 d U . .
H27 H 0.2165 0.6182 0.5007 0.038 Uiso 1 1 calc R . .
C28 C 0.2031(8) 0.4912(13) 0.5226(7) 0.038(5) Uani 1 1 d . . .
H28 H 0.2408 0.4817 0.5484 0.045 Uiso 1 1 calc R . .
C29 C 0.3751(7) 0.0983(12) 0.6724(8) 0.041(5) Uani 1 1 d . . .
H29A H 0.3688 0.1402 0.6427 0.049 Uiso 1 1 calc R . .
H29B H 0.4042 0.0534 0.6760 0.049 Uiso 1 1 calc R . .
C30 C 0.3932(9) 0.1527(13) 0.7254(10) 0.049(6) Uani 1 1 d . . .
C31 C 0.3945(7) 0.2474(11) 0.7305(8) 0.030(5) Uani 1 1 d . . .
C32 C 0.4134(7) 0.2879(13) 0.7791(7) 0.038(5) Uani 1 1 d . . .
H32 H 0.4118 0.3524 0.7810 0.046 Uiso 1 1 calc R . .
C33 C 0.4345(7) 0.2384(14) 0.8253(8) 0.046(5) Uani 1 1 d . . .
H33 H 0.4470 0.2678 0.8587 0.055 Uiso 1 1 calc R . .
C34 C 0.4372(8) 0.1461(13) 0.8221(8) 0.040(5) Uani 1 1 d U . .
H34 H 0.4527 0.1115 0.8540 0.048 Uiso 1 1 calc R . .
C35 C 0.4179(7) 0.1000(15) 0.7731(8) 0.042(5) Uani 1 1 d U . .
H35 H 0.4212 0.0357 0.7719 0.051 Uiso 1 1 calc R . .
C36 C 0.3825(8) 0.4337(15) 0.6892(9) 0.052(6) Uani 1 1 d . . .
C37 C 0.3446(9) 0.4834(15) 0.7016(10) 0.060(7) Uani 1 1 d . . .
H37 H 0.3116 0.4532 0.6979 0.073 Uiso 1 1 calc R . .
C38 C 0.3523(9) 0.5718(14) 0.7185(9) 0.060(7) Uani 1 1 d . . .
H38 H 0.3263 0.6011 0.7278 0.072 Uiso 1 1 calc R . .
C39 C 0.3978(9) 0.6165(13) 0.7217(8) 0.047(6) Uani 1 1 d . . .
H39 H 0.4021 0.6797 0.7299 0.057 Uiso 1 1 calc R . .
C40 C 0.4364(8) 0.5728(14) 0.7135(8) 0.047(6) Uani 1 1 d . . .
H40 H 0.4687 0.6059 0.7179 0.056 Uiso 1 1 calc R . .
C41 C 0.4326(6) 0.4826(11) 0.6989(7) 0.026(4) Uani 1 1 d U . .
H41 H 0.4625 0.4535 0.6954 0.031 Uiso 1 1 calc R . .
C42 C 0.4222(8) 0.2992(15) 0.6453(8) 0.043(5) Uani 1 1 d . . .
C43 C 0.4163(8) 0.3443(13) 0.5973(8) 0.044(5) Uani 1 1 d U . .
H43 H 0.3866 0.3863 0.5793 0.053 Uiso 1 1 calc R . .
C44 C 0.4539(7) 0.3259(13) 0.5785(8) 0.044(5) Uani 1 1 d . . .
H44 H 0.4508 0.3583 0.5481 0.053 Uiso 1 1 calc R . .
C45 C 0.4940(8) 0.2655(14) 0.6002(8) 0.046(5) Uani 1 1 d U . .
H45 H 0.5182 0.2529 0.5847 0.056 Uiso 1 1 calc R . .
C46 C 0.5015(8) 0.2182(14) 0.6476(8) 0.050(6) Uani 1 1 d . . .
H46 H 0.5322 0.1775 0.6643 0.060 Uiso 1 1 calc R . .
C47 C 0.4655(6) 0.2304(13) 0.6690(8) 0.040(5) Uani 1 1 d . . .
H47 H 0.4686 0.1951 0.6985 0.048 Uiso 1 1 calc R . .
C48 C 0.2238(9) 0.1205(13) 0.8754(7) 0.040(5) Uani 1 1 d . . .
H48 H 0.2238 0.0585 0.8851 0.048 Uiso 1 1 calc R . .
C49 C 0.2725(7) 0.2563(11) 0.8711(8) 0.043(5) Uani 1 1 d . . .
C50 C 0.2502(8) 0.3173(10) 0.9032(7) 0.050(4) Uani 1 1 d . . .
H50A H 0.2630 0.2920 0.9394 0.060 Uiso 1 1 calc R . .
H50B H 0.2653 0.3800 0.9066 0.060 Uiso 1 1 calc R . .
C51 C 0.1888(8) 0.3198(14) 0.8755(8) 0.060(6) Uani 1 1 d . . .
H51A H 0.1751 0.3822 0.8628 0.072 Uiso 1 1 calc R . .
H51B H 0.1728 0.2990 0.8991 0.072 Uiso 1 1 calc R . .
C52 C 0.1732(8) 0.2527(11) 0.8278(7) 0.056(5) Uani 1 1 d . . .
H52 H 0.1361 0.2667 0.7969 0.068 Uiso 1 1 calc R . .
C53 C 0.2222(8) 0.2603(10) 0.8145(7) 0.053(5) Uani 1 1 d . . .
C54 C 0.3305(8) 0.2815(13) 0.8807(10) 0.068(7) Uani 1 1 d . . .
H54A H 0.3429 0.2397 0.8610 0.103 Uiso 1 1 calc R . .
H54B H 0.3561 0.2772 0.9188 0.103 Uiso 1 1 calc R . .
H54C H 0.3305 0.3441 0.8685 0.103 Uiso 1 1 calc R . .
C55 C 0.2277(10) 0.1908(14) 0.7777(9) 0.071(7) Uani 1 1 d . . .
H55A H 0.2227 0.1294 0.7886 0.107 Uiso 1 1 calc R . .
H55B H 0.2650 0.1956 0.7795 0.107 Uiso 1 1 calc R . .
H55C H 0.1991 0.2023 0.7412 0.107 Uiso 1 1 calc R . .
C56 C 0.2217(9) 0.3591(13) 0.7938(10) 0.064(6) Uani 1 1 d . . .
H56A H 0.2441 0.3609 0.7744 0.096 Uiso 1 1 calc R . .
H56B H 0.2377 0.4012 0.8240 0.096 Uiso 1 1 calc R . .
H56C H 0.1831 0.3772 0.7701 0.096 Uiso 1 1 calc R . .
C57 C 0.3201(7) 0.0975(14) 0.9150(7) 0.039(5) Uani 1 1 d U . .
H57A H 0.3538 0.1262 0.9156 0.046 Uiso 1 1 calc R . .
H57B H 0.3117 0.0409 0.8936 0.046 Uiso 1 1 calc R . .
C58 C 0.3301(8) 0.0751(12) 0.9741(8) 0.039(5) Uani 1 1 d . . .
C59 C 0.3408(8) -0.0164(14) 0.9910(8) 0.040(5) Uani 1 1 d U . .
C60 C 0.3565(10) -0.0414(14) 1.0421(8) 0.062(7) Uani 1 1 d . . .
H60 H 0.3615 -0.1036 1.0528 0.074 Uiso 1 1 calc R . .
C61 C 0.3655(9) 0.0344(17) 1.0808(9) 0.075(7) Uani 1 1 d . . .
H61 H 0.3768 0.0213 1.1172 0.090 Uiso 1 1 calc R . .
C62 C 0.3571(10) 0.1236(18) 1.0628(11) 0.080(7) Uani 1 1 d U . .
H62 H 0.3614 0.1730 1.0861 0.095 Uiso 1 1 calc R . .
C63 C 0.3428(10) 0.1379(16) 1.0114(9) 0.067(7) Uani 1 1 d . . .
H63 H 0.3417 0.1996 1.0006 0.080 Uiso 1 1 calc R . .
C64 C 0.3422(7) -0.2210(11) 0.9829(8) 0.035(5) Uani 1 1 d . . .
C65 C 0.3984(8) -0.2398(14) 1.0175(8) 0.048(5) Uani 1 1 d U . .
H65 H 0.4270 -0.1981 1.0208 0.058 Uiso 1 1 calc R . .
C66 C 0.4114(10) -0.3165(16) 1.0455(10) 0.065(7) Uani 1 1 d . . .
H66 H 0.4495 -0.3262 1.0704 0.078 Uiso 1 1 calc R . .
C67 C 0.3725(10) -0.3832(16) 1.0405(9) 0.059(7) Uani 1 1 d . . .
H67 H 0.3832 -0.4403 1.0583 0.070 Uiso 1 1 calc R . .
C68 C 0.3169(11) -0.3605(15) 1.0077(11) 0.076(8) Uani 1 1 d . . .
H68 H 0.2888 -0.4025 1.0052 0.091 Uiso 1 1 calc R . .
C69 C 0.3003(8) -0.2829(13) 0.9793(9) 0.046(6) Uani 1 1 d . . .
H69 H 0.2617 -0.2703 0.9575 0.055 Uiso 1 1 calc R . .
C70 C 0.3713(8) -0.1173(15) 0.9163(9) 0.052(6) Uani 1 1 d . . .
C71 C 0.3601(9) -0.1784(16) 0.8732(10) 0.065(7) Uani 1 1 d . . .
H71 H 0.3268 -0.2138 0.8576 0.079 Uiso 1 1 calc R . .
C72 C 0.4024(8) -0.1835(18) 0.8548(9) 0.064(6) Uani 1 1 d . . .
H72 H 0.3974 -0.2253 0.8273 0.077 Uiso 1 1 calc R . .
C73 C 0.4489(8) -0.1306(15) 0.8757(9) 0.057(6) Uani 1 1 d . . .
H73 H 0.4751 -0.1340 0.8617 0.068 Uiso 1 1 calc R . .
C74 C 0.4587(8) -0.0709(15) 0.9176(10) 0.057(6) Uani 1 1 d . . .
H74 H 0.4922 -0.0360 0.9335 0.069 Uiso 1 1 calc R . .
C75 C 0.4190(8) -0.0637(14) 0.9355(8) 0.047(5) Uani 1 1 d U . .
H75 H 0.4245 -0.0199 0.9622 0.057 Uiso 1 1 calc R . .
C76 C 0.1245(8) 0.1098(14) 0.8267(8) 0.057(6) Uani 1 1 d . . .
H76A H 0.0963 0.1564 0.8234 0.069 Uiso 1 1 calc R . .
H76B H 0.1263 0.0659 0.8541 0.069 Uiso 1 1 calc R . .
C77 C 0.1011(7) 0.0591(12) 0.7751(7) 0.023(4) Uani 1 1 d U . .
C78 C 0.1035(7) -0.0364(14) 0.7744(7) 0.034(5) Uani 1 1 d . . .
C79 C 0.0841(7) -0.0809(14) 0.7230(8) 0.045(6) Uani 1 1 d . . .
H79 H 0.0837 -0.1456 0.7207 0.054 Uiso 1 1 calc R . .
C80 C 0.0662(8) -0.0279(15) 0.6769(9) 0.051(6) Uani 1 1 d . . .
H80 H 0.0546 -0.0566 0.6434 0.062 Uiso 1 1 calc R . .
C81 C 0.0652(8) 0.0699(17) 0.6802(10) 0.059(6) Uani 1 1 d . . .
H81 H 0.0526 0.1073 0.6494 0.071 Uiso 1 1 calc R . .
C82 C 0.0832(9) 0.1061(15) 0.7292(9) 0.052(6) Uani 1 1 d . . .
H82 H 0.0831 0.1708 0.7315 0.062 Uiso 1 1 calc R . .
C83 C 0.0775(7) -0.0902(12) 0.8580(7) 0.029(4) Uani 1 1 d U . .
C84 C 0.0314(9) -0.0340(12) 0.8330(8) 0.049(6) Uani 1 1 d . . .
H84 H 0.0243 -0.0109 0.7990 0.059 Uiso 1 1 calc R . .
C85 C -0.0051(8) -0.0082(17) 0.8525(8) 0.053(6) Uani 1 1 d . . .
H85 H -0.0337 0.0358 0.8350 0.063 Uiso 1 1 calc R . .
C86 C 0.0017(9) -0.0485(18) 0.8973(12) 0.072(8) Uani 1 1 d . . .
H86 H -0.0232 -0.0340 0.9117 0.086 Uiso 1 1 calc R . .
C87 C 0.0451(11) -0.112(2) 0.9241(10) 0.076(10) Uani 1 1 d . . .
H87 H 0.0489 -0.1404 0.9558 0.115 Uiso 1 1 calc R . .
C88 C 0.0836(9) -0.1341(13) 0.9031(8) 0.048(6) Uani 1 1 d . . .
H88 H 0.1125 -0.1779 0.9200 0.058 Uiso 1 1 calc R . .
C89 C 0.1162(7) -0.2316(11) 0.8072(7) 0.027(4) Uani 1 1 d U . .
C90 C 0.1561(8) -0.2739(14) 0.7967(8) 0.042(5) Uani 1 1 d . . .
H90 H 0.1881 -0.2415 0.7996 0.051 Uiso 1 1 calc R . .
C91 C 0.1484(9) -0.3653(16) 0.7815(9) 0.059(6) Uani 1 1 d U . .
H91 H 0.1764 -0.3943 0.7751 0.071 Uiso 1 1 calc R . .
C92 C 0.1037(8) -0.4150(16) 0.7755(8) 0.049(6) Uani 1 1 d U . .
H92 H 0.0986 -0.4758 0.7625 0.059 Uiso 1 1 calc R . .
C93 C 0.0624(8) -0.3708(15) 0.7901(7) 0.044(5) Uani 1 1 d . . .
H93 H 0.0310 -0.4027 0.7890 0.053 Uiso 1 1 calc R . .
C94 C 0.0729(8) -0.2793(15) 0.8055(8) 0.053(6) Uani 1 1 d . . .
H94 H 0.0476 -0.2491 0.8153 0.063 Uiso 1 1 calc R . .
N1 N 0.2239(6) 0.0458(9) 0.6094(6) 0.036(4) Uani 1 1 d . . .
N2 N 0.3207(6) 0.0502(10) 0.6626(5) 0.033(4) Uani 1 1 d . . .
N3 N 0.2729(6) 0.1595(10) 0.8927(6) 0.031(4) Uani 1 1 d . . .
N4 N 0.1775(8) 0.1549(10) 0.8478(7) 0.042(4) Uani 1 1 d . . .
P1 P 0.17983(19) 0.3205(3) 0.5529(2) 0.0301(12) Uani 1 1 d . . .
P2 P 0.37100(19) 0.3146(4) 0.6697(2) 0.0328(13) Uani 1 1 d . . .
P3 P 0.3225(2) -0.1138(4) 0.9441(2) 0.0347(12) Uani 1 1 d . . .
P4 P 0.1283(2) -0.1140(4) 0.83227(19) 0.0337(13) Uani 1 1 d . . .
Cl1 Cl 0.28660(18) 0.3105(4) 0.53499(18) 0.0387(12) Uani 1 1 d . . .
Cl2 Cl 0.25951(18) 0.2791(4) 0.6832(2) 0.0438(14) Uani 1 1 d . . .
Cl3 Cl 0.2382(2) -0.0844(4) 0.81486(19) 0.0478(14) Uani 1 1 d . . .
Cl4 Cl 0.21558(19) -0.1025(4) 0.96496(19) 0.0468(13) Uani 1 1 d . . .
Pd1 Pd 0.27453(6) 0.30815(7) 0.61046(6) 0.0311(4) Uani 1 1 d . . .
Pd2 Pd 0.22531(6) -0.10689(7) 0.88847(6) 0.0340(4) Uani 1 1 d . . .
P5 P -0.0039(3) 0.3517(5) 0.7464(3) 0.0480(10) Uani 1 1 d . . .
F1 F 0.0230(6) 0.4097(11) 0.7978(6) 0.103(6) Uani 1 1 d . . .
F2 F 0.0558(5) 0.3572(9) 0.7445(5) 0.070(4) Uani 1 1 d . . .
F3 F -0.0273(5) 0.2890(9) 0.6944(5) 0.071(4) Uani 1 1 d . . .
F4 F -0.0628(5) 0.3533(8) 0.7464(6) 0.076(4) Uani 1 1 d . . .
F5 F 0.0122(5) 0.2621(8) 0.7795(6) 0.074(4) Uani 1 1 d . . .
F6 F -0.0217(5) 0.4421(9) 0.7095(6) 0.077(4) Uani 1 1 d . . .
P6 P 0.0000 0.0100(5) 0.5000 0.051(2) Uani 1 2 d SD . .
F7 F -0.0539(3) 0.0104(6) 0.5092(4) 0.063(3) Uani 1 1 d DU A .
F8 F 0.0000 -0.0960(6) 0.5000 0.094(8) Uani 0.64(2) 2 d SPDU A .
F9 F 0.0362(4) 0.0101(8) 0.5620(3) 0.090(7) Uani 0.64(2) 1 d PDU . .
F10 F 0.0000 0.1162(7) 0.5000 0.098(9) Uani 0.64(2) 2 d SPDU A .
F8A F -0.0277(6) -0.0649(10) 0.4570(2) 0.073(8) Uani 0.36(2) 1 d PDU A 2
F9A F -0.0269(9) 0.0863(11) 0.4575(8) 0.126(11) Uani 0.36(2) 1 d PDU A 2
P7 P 0.5000 0.1977(5) 1.0000 0.045(2) Uani 1 2 d SD . 2
F11 F 0.5000 0.3036(7) 1.0000 0.095(11) Uani 0.389(17) 2 d SPDU B 2
F12 F 0.5000 0.0903(7) 1.0000 0.059(9) Uani 0.389(17) 2 d SPDU B 2
F13 F 0.5408(5) 0.1963(7) 0.9744(5) 0.124(5) Uani 1 1 d DU C 2
F14 F 0.5506(6) 0.1968(9) 1.0565(3) 0.119(8) Uani 0.389(17) 1 d PDU B 2
F11A F 0.5374(4) 0.2802(7) 1.0376(3) 0.086(6) Uani 0.611(17) 1 d PDU B 2
F14A F 0.5428(6) 0.1324(9) 1.0457(5) 0.096(6) Uani 0.611(17) 1 d PDU B 2
C95 C 0.1084(5) 0.6113(8) 0.5723(4) 0.085(6) Uani 1 1 d DU D 2
H95 H 0.1330 0.5723 0.5626 0.102 Uiso 1 1 calc R D 2
Cl5 Cl 0.1413(3) 0.6377(5) 0.6411(3) 0.116(3) Uani 1 1 d D D 2
Cl6 Cl 0.0944(4) 0.7171(4) 0.5390(3) 0.128(3) Uani 1 1 d D D 2
Cl7 Cl 0.0414(4) 0.5603(7) 0.5520(5) 0.262(7) Uani 1 1 d D D 2
C96 C 0.3491(5) 0.5830(10) 0.9005(5) 0.085(6) Uani 1 1 d DU E 2
H96 H 0.3646 0.6438 0.9166 0.102 Uiso 1 1 calc R E 2
Cl8 Cl 0.3612(4) 0.5649(8) 0.8448(4) 0.174(4) Uani 1 1 d D E 2
Cl9 Cl 0.2759(3) 0.5827(5) 0.8778(3) 0.151(3) Uani 1 1 d D E 2
Cl10 Cl 0.3848(4) 0.4969(8) 0.9465(4) 0.187(5) Uani 1 1 d D E 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'
Cl Cl 0.1484 0.1585 '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
N1 C1 N2 118.3(17) . .
N1 C1 H1 120.9 . .
N2 C1 H1 120.9 . .
N1 C2 C7 112.8(17) . .
N1 C2 C3 106.3(13) . .
C7 C2 C3 113.9(14) . .
N1 C2 C6 107.6(12) . .
C7 C2 C6 114.2(15) . .
C3 C2 C6 101.1(14) . .
C2 C3 C4 105.2(11) . .
C2 C3 H3A 110.7 . .
C4 C3 H3A 110.7 . .
C2 C3 H3B 110.7 . .
C4 C3 H3B 110.7 . .
H3A C3 H3B 108.8 . .
C5 C4 C3 105.5(13) . .
C5 C4 H4A 110.6 . .
C3 C4 H4A 110.6 . .
C5 C4 H4B 110.6 . .
C3 C4 H4B 110.6 . .
H4A C4 H4B 108.8 . .
N2 C5 C6 108.8(13) . .
N2 C5 C4 109.1(13) . .
C6 C5 C4 101.2(12) . .
N2 C5 H5 112.3 . .
C6 C5 H5 112.4 . .
C4 C5 H5 112.4 . .
C5 C6 C2 100.9(13) . .
C5 C6 C9 108.3(14) . .
C2 C6 C9 114.3(13) . .
C5 C6 C8 111.6(12) . .
C2 C6 C8 111.9(13) . .
C9 C6 C8 109.5(15) . .
C2 C7 H7A 109.4 . .
C2 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C2 C7 H7C 109.4 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C6 C8 H8A 109.5 . .
C6 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C6 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C6 C9 H9A 109.5 . .
C6 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C6 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C11 C10 N1 119.9(13) . .
C11 C10 H10A 107.3 . .
N1 C10 H10A 107.4 . .
C11 C10 H10B 107.4 . .
N1 C10 H10B 107.3 . .
H10A C10 H10B 106.9 . .
C16 C11 C12 117.8(17) . .
C16 C11 C10 116.3(17) . .
C12 C11 C10 125.8(17) . .
C11 C12 C13 116.6(17) . .
C11 C12 P1 121.0(15) . .
C13 C12 P1 121.6(14) . .
C14 C13 C12 122.1(19) . .
C14 C13 H13 118.9 . .
C12 C13 H13 119.0 . .
C13 C14 C15 123(2) . .
C13 C14 H14 118.4 . .
C15 C14 H14 118.3 . .
C16 C15 C14 118.7(18) . .
C16 C15 H15 120.6 . .
C14 C15 H15 120.7 . .
C15 C16 C11 121.0(17) . .
C15 C16 H16 119.5 . .
C11 C16 H16 119.4 . .
C22 C17 C18 122.0(16) . .
C22 C17 P1 117.4(14) . .
C18 C17 P1 120.3(14) . .
C17 C18 C19 114(2) . .
C17 C18 H18 123.0 . .
C19 C18 H18 123.1 . .
C20 C19 C18 120(2) . .
C20 C19 H19 119.9 . .
C18 C19 H19 119.8 . .
C19 C20 C21 123.5(19) . .
C19 C20 H20 118.3 . .
C21 C20 H20 118.3 . .
C22 C21 C20 117(2) . .
C22 C21 H21 121.6 . .
C20 C21 H21 121.6 . .
C21 C22 C17 123(2) . .
C21 C22 H22 118.4 . .
C17 C22 H22 118.5 . .
C28 C23 C24 117.4(19) . .
C28 C23 P1 123.1(15) . .
C24 C23 P1 119.0(16) . .
C25 C24 C23 121(2) . .
C25 C24 H24 119.7 . .
C23 C24 H24 119.7 . .
C26 C25 C24 118(2) . .
C26 C25 H25 121.0 . .
C24 C25 H25 121.0 . .
C27 C26 C25 122(2) . .
C27 C26 H26 119.0 . .
C25 C26 H26 119.0 . .
C26 C27 C28 120.1(18) . .
C26 C27 H27 119.9 . .
C28 C27 H27 120.0 . .
C23 C28 C27 121.7(18) . .
C23 C28 H28 119.2 . .
C27 C28 H28 119.1 . .
N2 C29 C30 105.4(12) . .
N2 C29 H29A 110.7 . .
C30 C29 H29A 110.6 . .
N2 C29 H29B 110.7 . .
C30 C29 H29B 110.7 . .
H29A C29 H29B 108.8 . .
C31 C30 C35 117(2) . .
C31 C30 C29 126(2) . .
C35 C30 C29 115.9(17) . .
C32 C31 C30 121.1(19) . .
C32 C31 P2 121.6(13) . .
C30 C31 P2 117.3(17) . .
C33 C32 C31 122.1(19) . .
C33 C32 H32 118.9 . .
C31 C32 H32 119.0 . .
C34 C33 C32 118(2) . .
C34 C33 H33 120.8 . .
C32 C33 H33 120.8 . .
C33 C34 C35 122(2) . .
C33 C34 H34 118.8 . .
C35 C34 H34 118.8 . .
C30 C35 C34 118.2(19) . .
C30 C35 H35 120.9 . .
C34 C35 H35 120.9 . .
C37 C36 C41 114.2(19) . .
C37 C36 P2 121.8(16) . .
C41 C36 P2 123.7(14) . .
C38 C37 C36 124(2) . .
C38 C37 H37 117.9 . .
C36 C37 H37 117.8 . .
C39 C38 C37 118.2(18) . .
C39 C38 H38 120.9 . .
C37 C38 H38 120.9 . .
C40 C39 C38 120.5(18) . .
C40 C39 H39 119.8 . .
C38 C39 H39 119.7 . .
C39 C40 C41 124.2(18) . .
C39 C40 H40 117.9 . .
C41 C40 H40 117.9 . .
C40 C41 C36 118.2(17) . .
C40 C41 H41 120.9 . .
C36 C41 H41 120.9 . .
C47 C42 C43 118.3(16) . .
C47 C42 P2 119.7(13) . .
C43 C42 P2 121.3(15) . .
C44 C43 C42 119.2(18) . .
C44 C43 H43 120.4 . .
C42 C43 H43 120.4 . .
C45 C44 C43 123.0(19) . .
C45 C44 H44 118.5 . .
C43 C44 H44 118.5 . .
C44 C45 C46 120.1(17) . .
C44 C45 H45 120.0 . .
C46 C45 H45 120.0 . .
C47 C46 C45 121.5(18) . .
C47 C46 H46 119.3 . .
C45 C46 H46 119.3 . .
C46 C47 C42 117.6(18) . .
C46 C47 H47 121.2 . .
C42 C47 H47 121.2 . .
N4 C48 N3 127.6(18) . .
N4 C48 H48 116.2 . .
N3 C48 H48 116.3 . .
C54 C49 C53 121.4(17) . .
C54 C49 N3 109.6(14) . .
C53 C49 N3 106.7(13) . .
C54 C49 C50 113.0(16) . .
C53 C49 C50 101.1(13) . .
N3 C49 C50 103.4(12) . .
C51 C50 C49 109.5(15) . .
C51 C50 H50A 109.8 . .
C49 C50 H50A 109.8 . .
C51 C50 H50B 109.7 . .
C49 C50 H50B 109.8 . .
H50A C50 H50B 108.2 . .
C50 C51 C52 103.9(13) . .
C50 C51 H51A 111.0 . .
C52 C51 H51A 111.0 . .
C50 C51 H51B 111.0 . .
C52 C51 H51B 110.9 . .
H51A C51 H51B 109.0 . .
C53 C52 N4 103.3(13) . .
C53 C52 C51 104.1(14) . .
N4 C52 C51 108.9(15) . .
C53 C52 H52 113.2 . .
N4 C52 H52 113.3 . .
C51 C52 H52 113.2 . .
C55 C53 C52 119.0(16) . .
C55 C53 C49 111.8(15) . .
C52 C53 C49 100.8(14) . .
C55 C53 C56 110.8(16) . .
C52 C53 C56 107.4(14) . .
C49 C53 C56 106.0(15) . .
C49 C54 H54A 109.5 . .
C49 C54 H54B 109.5 . .
H54A C54 H54B 109.5 . .
C49 C54 H54C 109.5 . .
H54A C54 H54C 109.5 . .
H54B C54 H54C 109.5 . .
C53 C55 H55A 109.5 . .
C53 C55 H55B 109.5 . .
H55A C55 H55B 109.5 . .
C53 C55 H55C 109.4 . .
H55A C55 H55C 109.5 . .
H55B C55 H55C 109.5 . .
C53 C56 H56A 109.4 . .
C53 C56 H56B 109.5 . .
H56A C56 H56B 109.5 . .
C53 C56 H56C 109.5 . .
H56A C56 H56C 109.5 . .
H56B C56 H56C 109.5 . .
N3 C57 C58 106.4(14) . .
N3 C57 H57A 110.4 . .
C58 C57 H57A 110.5 . .
N3 C57 H57B 110.5 . .
C58 C57 H57B 110.4 . .
H57A C57 H57B 108.6 . .
C63 C58 C59 117(2) . .
C63 C58 C57 123.3(16) . .
C59 C58 C57 117.3(18) . .
C60 C59 C58 122(2) . .
C60 C59 P3 113.9(16) . .
C58 C59 P3 123.0(17) . .
C59 C60 C61 116(2) . .
C59 C60 H60 121.8 . .
C61 C60 H60 121.8 . .
C62 C61 C60 119(2) . .
C62 C61 H61 120.4 . .
C60 C61 H61 120.4 . .
C63 C62 C61 118(2) . .
C63 C62 H62 121.2 . .
C61 C62 H62 121.1 . .
C58 C63 C62 127(2) . .
C58 C63 H63 116.7 . .
C62 C63 H63 116.6 . .
C65 C64 C69 119.4(16) . .
C65 C64 P3 120.5(14) . .
C69 C64 P3 120.0(14) . .
C66 C65 C64 119(2) . .
C66 C65 H65 120.3 . .
C64 C65 H65 120.3 . .
C65 C66 C67 124(2) . .
C65 C66 H66 118.1 . .
C67 C66 H66 118.1 . .
C68 C67 C66 115(2) . .
C68 C67 H67 122.4 . .
C66 C67 H67 122.4 . .
C69 C68 C67 124(2) . .
C69 C68 H68 117.9 . .
C67 C68 H68 117.9 . .
C68 C69 C64 118(2) . .
C68 C69 H69 121.2 . .
C64 C69 H69 121.1 . .
C75 C70 C71 119.3(18) . .
C75 C70 P3 122.4(19) . .
C71 C70 P3 118.3(15) . .
C70 C71 C72 116(2) . .
C70 C71 H71 121.8 . .
C72 C71 H71 121.9 . .
C73 C72 C71 122(2) . .
C73 C72 H72 119.0 . .
C71 C72 H72 119.0 . .
C72 C73 C74 120.5(18) . .
C72 C73 H73 119.8 . .
C74 C73 H73 119.7 . .
C75 C74 C73 118.9(19) . .
C75 C74 H74 120.6 . .
C73 C74 H74 120.6 . .
C74 C75 C70 123(2) . .
C74 C75 H75 118.5 . .
C70 C75 H75 118.6 . .
N4 C76 C77 122.3(17) . .
N4 C76 H76A 106.8 . .
C77 C76 H76A 106.7 . .
N4 C76 H76B 106.7 . .
C77 C76 H76B 106.8 . .
H76A C76 H76B 106.6 . .
C82 C77 C78 119.6(18) . .
C82 C77 C76 119.4(17) . .
C78 C77 C76 120.5(16) . .
C77 C78 C79 117.7(17) . .
C77 C78 P4 127.0(14) . .
C79 C78 P4 115.3(15) . .
C80 C79 C78 119.7(19) . .
C80 C79 H79 120.2 . .
C78 C79 H79 120.1 . .
C79 C80 C81 120(2) . .
C79 C80 H80 119.9 . .
C81 C80 H80 119.9 . .
C82 C81 C80 117(2) . .
C82 C81 H81 121.6 . .
C80 C81 H81 121.7 . .
C81 C82 C77 126(2) . .
C81 C82 H82 116.9 . .
C77 C82 H82 116.9 . .
C88 C83 C84 117.4(17) . .
C88 C83 P4 118.6(15) . .
C84 C83 P4 123.9(15) . .
C85 C84 C83 126.1(19) . .
C85 C84 H84 117.0 . .
C83 C84 H84 116.9 . .
C86 C85 C84 116(2) . .
C86 C85 H85 121.8 . .
C84 C85 H85 121.8 . .
C85 C86 C87 122(2) . .
C85 C86 H86 119.1 . .
C87 C86 H86 119.1 . .
C86 C87 C88 120(2) . .
C86 C87 H87 120.1 . .
C88 C87 H87 120.1 . .
C83 C88 C87 118(2) . .
C83 C88 H88 120.9 . .
C87 C88 H88 120.9 . .
C94 C89 C90 120.0(17) . .
C94 C89 P4 120.3(14) . .
C90 C89 P4 119.2(13) . .
C91 C90 C89 118.5(18) . .
C91 C90 H90 120.8 . .
C89 C90 H90 120.8 . .
C92 C91 C90 124(2) . .
C92 C91 H91 117.9 . .
C90 C91 H91 118.0 . .
C91 C92 C93 117(2) . .
C91 C92 H92 121.4 . .
C93 C92 H92 121.3 . .
C94 C93 C92 115.6(19) . .
C94 C93 H93 122.2 . .
C92 C93 H93 122.2 . .
C89 C94 C93 124.3(18) . .
C89 C94 H94 117.9 . .
C93 C94 H94 117.9 . .
C1 N1 C2 123.5(16) . .
C1 N1 C10 114.1(13) . .
C2 N1 C10 120.3(13) . .
C1 N2 C5 119.8(14) . .
C1 N2 C29 114.7(14) . .
C5 N2 C29 125.5(14) . .
C48 N3 C57 114.8(16) . .
C48 N3 C49 115.4(15) . .
C57 N3 C49 126.7(14) . .
C48 N4 C76 126.7(17) . .
C48 N4 C52 120.3(16) . .
C76 N4 C52 112.7(17) . .
C12 P1 C23 106.2(9) . .
C12 P1 C17 107.8(9) . .
C23 P1 C17 103.1(8) . .
C12 P1 Pd1 108.4(6) . .
C23 P1 Pd1 111.8(7) . .
C17 P1 Pd1 118.8(6) . .
C42 P2 C36 100.5(10) . .
C42 P2 C31 107.1(8) . .
C36 P2 C31 107.2(9) . .
C42 P2 Pd1 120.1(7) . .
C36 P2 Pd1 103.6(7) . .
C31 P2 Pd1 116.4(6) . .
C70 P3 C64 99.5(9) . .
C70 P3 C59 108.8(10) . .
C64 P3 C59 108.7(9) . .
C70 P3 Pd2 120.7(7) . .
C64 P3 Pd2 111.3(6) . .
C59 P3 Pd2 107.3(7) . .
C89 P4 C83 107.3(8) . .
C89 P4 C78 107.9(8) . .
C83 P4 C78 101.5(8) . .
C89 P4 Pd2 104.4(6) . .
C83 P4 Pd2 120.8(6) . .
C78 P4 Pd2 114.4(6) . .
Cl1 Pd1 Cl2 170.0(2) . .
Cl1 Pd1 P1 85.30(16) . .
Cl2 Pd1 P1 93.52(16) . .
Cl1 Pd1 P2 94.98(16) . .
Cl2 Pd1 P2 87.36(17) . .
P1 Pd1 P2 173.2(2) . .
Cl3 Pd2 Cl4 169.9(2) . .
Cl3 Pd2 P4 88.23(17) . .
Cl4 Pd2 P4 94.23(17) . .
Cl3 Pd2 P3 92.06(17) . .
Cl4 Pd2 P3 86.34(17) . .
P4 Pd2 P3 175.0(2) . .
F1 P5 F5 90.9(9) . .
F1 P5 F4 91.7(8) . .
F5 P5 F4 90.9(8) . .
F1 P5 F3 175.9(11) . .
F5 P5 F3 87.4(8) . .
F4 P5 F3 92.0(8) . .
F1 P5 F6 91.6(9) . .
F5 P5 F6 177.5(11) . .
F4 P5 F6 89.1(8) . .
F3 P5 F6 90.1(8) . .
F1 P5 F2 87.6(8) . .
F5 P5 F2 93.2(8) . .
F4 P5 F2 175.9(10) . .
F3 P5 F2 88.8(7) . .
F6 P5 F2 86.9(7) . .
F8A P6 F8A 90.1(8) . 2_556
F8A P6 F8 45.0(4) . .
F8A P6 F8 45.0(4) 2_556 .
F8A P6 F10 135.0(4) . .
F8A P6 F10 135.0(4) 2_556 .
F8 P6 F10 180.000(3) . .
F8A P6 F9A 178.9(12) . 2_556
F8A P6 F9A 90.9(7) 2_556 2_556
F8 P6 F9A 135.9(9) . 2_556
F10 P6 F9A 44.1(9) . 2_556
F8A P6 F9 45.1(5) . 2_556
F8A P6 F9 135.0(6) 2_556 2_556
F8 P6 F9 90.0(4) . 2_556
F10 P6 F9 90.0(4) . 2_556
F9A P6 F9 134.0(10) 2_556 2_556
F8A P6 F7 89.1(6) . .
F8A P6 F7 91.2(7) 2_556 .
F8 P6 F7 90.2(3) . .
F10 P6 F7 89.8(3) . .
F9A P6 F7 90.4(8) 2_556 .
F9 P6 F7 92.1(5) 2_556 .
F8A P6 F7 91.2(7) . 2_556
F8A P6 F7 89.1(6) 2_556 2_556
F8 P6 F7 90.2(3) . 2_556
F10 P6 F7 89.8(3) . 2_556
F9A P6 F7 89.2(6) 2_556 2_556
F9 P6 F7 87.9(5) 2_556 2_556
F7 P6 F7 179.6(7) . 2_556
F11 P7 F14 90.5(4) . 2_657
F11 P7 F14 90.5(5) . .
F14 P7 F14 179.1(9) 2_657 .
F11 P7 F13 90.7(4) . 2_657
F14 P7 F13 90.5(6) 2_657 2_657
F14 P7 F13 89.5(6) . 2_657
F11 P7 F13 90.7(4) . .
F14 P7 F13 89.5(6) 2_657 .
F14 P7 F13 90.5(6) . .
F13 P7 F13 178.5(7) 2_657 .
F11 P7 F12 180.000(8) . .
F14 P7 F12 89.5(5) 2_657 .
F14 P7 F12 89.5(5) . .
F13 P7 F12 89.3(4) 2_657 .
F13 P7 F12 89.3(4) . .
F11 P7 F14A 126.8(6) . 2_657
F14 P7 F14A 36.4(7) 2_657 2_657
F14 P7 F14A 142.6(8) . 2_657
F13 P7 F14A 88.2(5) 2_657 2_657
F13 P7 F14A 90.9(6) . 2_657
F12 P7 F14A 53.2(6) . 2_657
F11 P7 F14A 126.8(6) . .
F14 P7 F14A 142.6(8) 2_657 .
F14 P7 F14A 36.4(7) . .
F13 P7 F14A 90.9(6) 2_657 .
F13 P7 F14A 88.2(5) . .
F12 P7 F14A 53.2(6) . .
F14A P7 F14A 106.3(12) 2_657 .
F11 P7 F11A 41.8(3) . .
F14 P7 F11A 132.0(6) 2_657 .
F14 P7 F11A 48.9(5) . .
F13 P7 F11A 93.4(7) 2_657 .
F13 P7 F11A 87.6(5) . .
F12 P7 F11A 138.2(3) . .
F14A P7 F11A 168.4(8) 2_657 .
F14A P7 F11A 85.1(5) . .
F11 P7 F11A 41.8(3) . 2_657
F14 P7 F11A 48.9(5) 2_657 2_657
F14 P7 F11A 132.0(6) . 2_657
F13 P7 F11A 87.6(5) 2_657 2_657
F13 P7 F11A 93.4(7) . 2_657
F12 P7 F11A 138.2(3) . 2_657
F14A P7 F11A 85.1(5) 2_657 2_657
F14A P7 F11A 168.4(9) . 2_657
F11A P7 F11A 83.5(6) . 2_657
Cl6 C95 Cl5 105.7(7) . .
Cl6 C95 Cl7 104.9(7) . .
Cl5 C95 Cl7 111.8(7) . .
Cl6 C95 H95 111.3 . .
Cl5 C95 H95 111.4 . .
Cl7 C95 H95 111.4 . .
Cl10 C96 Cl8 107.1(7) . .
Cl10 C96 Cl9 114.2(8) . .
Cl8 C96 Cl9 107.3(7) . .
Cl10 C96 H96 109.4 . .
Cl8 C96 H96 109.4 . .
Cl9 C96 H96 109.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.34(2) .
C1 N2 1.38(2) .
C1 H1 0.9500 .
C2 N1 1.48(2) .
C2 C7 1.51(2) .
C2 C3 1.51(2) .
C2 C6 1.55(2) .
C3 C4 1.57(2) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 C5 1.54(2) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C5 N2 1.441(19) .
C5 C6 1.53(2) .
C5 H5 1.0000 .
C6 C9 1.58(2) .
C6 C8 1.59(2) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C11 1.45(2) .
C10 N1 1.52(2) .
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C11 C16 1.43(2) .
C11 C12 1.43(3) .
C12 C13 1.46(3) .
C12 P1 1.804(19) .
C13 C14 1.27(3) .
C13 H13 0.9500 .
C14 C15 1.39(3) .
C14 H14 0.9500 .
C15 C16 1.38(2) .
C15 H15 0.9500 .
C16 H16 0.9500 .
C17 C22 1.36(2) .
C17 C18 1.42(2) .
C17 P1 1.850(16) .
C18 C19 1.44(2) .
C18 H18 0.9500 .
C19 C20 1.36(3) .
C19 H19 0.9500 .
C20 C21 1.37(3) .
C20 H20 0.9500 .
C21 C22 1.33(2) .
C21 H21 0.9500 .
C22 H22 0.9500 .
C23 C28 1.37(3) .
C23 C24 1.43(3) .
C23 P1 1.81(2) .
C24 C25 1.42(3) .
C24 H24 0.9500 .
C25 C26 1.38(3) .
C25 H25 0.9500 .
C26 C27 1.35(3) .
C26 H26 0.9500 .
C27 C28 1.40(2) .
C27 H27 0.9500 .
C28 H28 0.9500 .
C29 N2 1.52(2) .
C29 C30 1.57(3) .
C29 H29A 0.9900 .
C29 H29B 0.9900 .
C30 C31 1.40(2) .
C30 C35 1.43(3) .
C31 C32 1.36(2) .
C31 P2 1.826(19) .
C32 C33 1.37(2) .
C32 H32 0.9500 .
C33 C34 1.36(3) .
C33 H33 0.9500 .
C34 C35 1.41(3) .
C34 H34 0.9500 .
C35 H35 0.9500 .
C36 C37 1.42(3) .
C36 C41 1.43(2) .
C36 P2 1.81(2) .
C37 C38 1.36(3) .
C37 H37 0.9500 .
C38 C39 1.35(3) .
C38 H38 0.9500 .
C39 C40 1.32(3) .
C39 H39 0.9500 .
C40 C41 1.38(3) .
C40 H40 0.9500 .
C41 H41 0.9500 .
C42 C47 1.45(3) .
C42 C43 1.45(3) .
C42 P2 1.807(17) .
C43 C44 1.36(2) .
C43 H43 0.9500 .
C44 C45 1.31(2) .
C44 H44 0.9500 .
C45 C46 1.44(3) .
C45 H45 0.9500 .
C46 C47 1.36(2) .
C46 H46 0.9500 .
C47 H47 0.9500 .
C48 N4 1.23(2) .
C48 N3 1.31(2) .
C48 H48 0.9500 .
C49 C54 1.50(2) .
C49 C53 1.55(3) .
C49 N3 1.54(2) .
C49 C50 1.57(2) .
C50 C51 1.47(2) .
C50 H50A 0.9900 .
C50 H50B 0.9900 .
C51 C52 1.57(3) .
C51 H51A 0.9900 .
C51 H51B 0.9900 .
C52 C53 1.52(2) .
C52 N4 1.53(2) .
C52 H52 1.0000 .
C53 C55 1.51(2) .
C53 C56 1.56(2) .
C54 H54A 0.9800 .
C54 H54B 0.9800 .
C54 H54C 0.9800 .
C55 H55A 0.9800 .
C55 H55B 0.9800 .
C55 H55C 0.9800 .
C56 H56A 0.9800 .
C56 H56B 0.9800 .
C56 H56C 0.9800 .
C57 N3 1.45(2) .
C57 C58 1.60(3) .
C57 H57A 0.9900 .
C57 H57B 0.9900 .
C58 C63 1.32(3) .
C58 C59 1.41(3) .
C59 C60 1.36(3) .
C59 P3 1.85(2) .
C60 C61 1.50(3) .
C60 H60 0.9500 .
C61 C62 1.38(3) .
C61 H61 0.9500 .
C62 C63 1.34(3) .
C62 H62 0.9500 .
C63 H63 0.9500 .
C64 C65 1.40(2) .
C64 C69 1.41(2) .
C64 P3 1.849(17) .
C65 C66 1.33(3) .
C65 H65 0.9500 .
C66 C67 1.39(3) .
C66 H66 0.9500 .
C67 C68 1.39(3) .
C67 H67 0.9500 .
C68 C69 1.35(3) .
C68 H68 0.9500 .
C69 H69 0.9500 .
C70 C75 1.38(3) .
C70 C71 1.43(3) .
C70 P3 1.806(19) .
C71 C72 1.45(2) .
C71 H71 0.9500 .
C72 C73 1.35(3) .
C72 H72 0.9500 .
C73 C74 1.40(3) .
C73 H73 0.9500 .
C74 C75 1.37(3) .
C74 H74 0.9500 .
C75 H75 0.9500 .
C76 N4 1.43(2) .
C76 C77 1.49(3) .
C76 H76A 0.9900 .
C76 H76B 0.9900 .
C77 C82 1.35(3) .
C77 C78 1.40(2) .
C78 C79 1.46(2) .
C78 P4 1.849(19) .
C79 C80 1.40(3) .
C79 H79 0.9500 .
C80 C81 1.44(3) .
C80 H80 0.9500 .
C81 C82 1.35(3) .
C81 H81 0.9500 .
C82 H82 0.9500 .
C83 C88 1.37(2) .
C83 C84 1.38(2) .
C83 P4 1.845(16) .
C84 C85 1.38(2) .
C84 H84 0.9500 .
C85 C86 1.33(3) .
C85 H85 0.9500 .
C86 C87 1.41(4) .
C86 H86 0.9500 .
C87 C88 1.44(3) .
C87 H87 0.9500 .
C88 H88 0.9500 .
C89 C94 1.33(3) .
C89 C90 1.38(2) .
C89 P4 1.835(18) .
C90 C91 1.39(3) .
C90 H90 0.9500 .
C91 C92 1.34(3) .
C91 H91 0.9500 .
C92 C93 1.49(3) .
C92 H92 0.9500 .
C93 C94 1.40(3) .
C93 H93 0.9500 .
C94 H94 0.9500 .
P1 Pd1 2.315(5) .
P2 Pd1 2.356(5) .
P3 Pd2 2.352(5) .
P4 Pd2 2.351(5) .
Cl1 Pd1 2.297(4) .
Cl2 Pd1 2.306(5) .
Cl3 Pd2 2.280(5) .
Cl4 Pd2 2.292(5) .
P5 F1 1.550(15) .
P5 F5 1.556(14) .
P5 F4 1.577(12) .
P5 F3 1.599(14) .
P5 F6 1.618(14) .
P5 F2 1.623(12) .
P6 F8A 1.554(9) .
P6 F8A 1.554(9) 2_556
P6 F8 1.554(8) .
P6 F10 1.556(9) .
P6 F9A 1.558(10) 2_556
P6 F9 1.569(7) 2_556
P6 F7 1.578(6) .
P6 F7 1.578(6) 2_556
P7 F11 1.552(9) .
P7 F14 1.554(8) 2_657
P7 F14 1.554(8) .
P7 F13 1.560(6) 2_657
P7 F13 1.560(6) .
P7 F12 1.575(9) .
P7 F14A 1.597(9) 2_657
P7 F14A 1.597(9) .
P7 F11A 1.621(8) .
P7 F11A 1.621(8) 2_657
C95 Cl6 1.764(9) .
C95 Cl5 1.772(9) .
C95 Cl7 1.780(9) .
C95 H95 1.0000 .
C96 Cl10 1.751(9) .
C96 Cl8 1.763(9) .
C96 Cl9 1.763(9) .
C96 H96 1.0000 .
