#------------------------------------------------------------------------------
#$Date: 2021-11-06 20:52:49 +0200 (Sat, 06 Nov 2021) $
#$Revision: 270378 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/90/7129060.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_7129060
loop_
_publ_author_name
'Tanase, Tomoaki'
'Nakamae, Kanako'
'Miyano, Haruka'
'Fujisawa, Yoshimi'
'Ura, Yasuyuki'
'Nakajima, Takayuki'
_publ_section_title
;
 Electrochemical hydrogen formation catalysed by a Pd₈ string.
;
_journal_issue                   85
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11264
_journal_page_last               11267
_journal_paper_doi               10.1039/d1cc04788d
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C94 H87 B2 F8 N9 P8 Pd4 '
_chemical_formula_sum            'C94 H87 B2 F8 N9 P8 Pd4'
_chemical_formula_weight         2189.78
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_update_record
;
2021-08-25 deposited with the CCDC.	2021-10-06 downloaded from the CCDC.
;
_cell_angle_alpha                96.5875(13)
_cell_angle_beta                 106.100(4)
_cell_angle_gamma                106.649(4)
_cell_formula_units_Z            2
_cell_length_a                   14.5583(17)
_cell_length_b                   15.2367(14)
_cell_length_c                   23.782(3)
_cell_measurement_reflns_used    12985
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     4746.7(9)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SHELXS97
_diffrn_ambient_temperature      153(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.021
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            46478
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    0.943
_exptl_absorpt_correction_T_max  0.954
_exptl_absorpt_correction_T_min  0.854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.493
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2144.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.71
_refine_diff_density_min         -0.69
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     1154
_refine_ls_number_reflns         21290
_refine_ls_R_factor_gt           0.0368
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0443P)²+7.3475P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0974
_reflns_number_gt                18861
_reflns_number_total             21290
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            d1cc04788d2.cif
_cod_data_source_block           '_compound-5'
_cod_depositor_comments          'Adding full bibliography for 7129060.cif.'
_cod_original_formula_sum        'C94 H87 B2 F8 N9 P8 Pd4 '
_cod_database_code               7129060
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -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
Pd(1) Pd 0.561760(15) 0.496260(14) 0.269610(9) 0.02038(4) Uani 1.00 1 d . . .
Pd(2) Pd 0.739820(16) 0.625080(14) 0.256350(10) 0.02195(4) Uani 1.00 1 d . . .
Pd(3) Pd 0.872770(15) 0.745210(13) 0.218980(9) 0.02016(4) Uani 1.00 1 d . . .
Pd(4) Pd 0.996240(16) 0.860880(14) 0.178970(9) 0.02145(4) Uani 1.00 1 d . . .
P(1) P 0.61324(5) 0.60651(5) 0.35807(3) 0.02124(14) Uani 1.00 1 d . . .
P(2) P 0.70643(5) 0.75117(5) 0.29547(3) 0.02143(14) Uani 1.00 1 d . . .
P(3) P 0.90060(5) 0.86753(5) 0.29464(3) 0.02160(14) Uani 1.00 1 d . . .
P(4) P 1.09689(5) 0.92091(5) 0.27937(3) 0.02232(14) Uani 1.00 1 d . . .
P(5) P 0.65302(5) 0.39263(5) 0.27377(3) 0.02109(14) Uani 1.00 1 d . . .
P(6) P 0.79299(5) 0.51292(5) 0.21812(3) 0.02155(14) Uani 1.00 1 d . . .
P(7) P 0.86484(5) 0.63325(5) 0.14352(3) 0.02137(14) Uani 1.00 1 d . . .
P(8) P 0.88238(5) 0.78787(5) 0.08246(3) 0.02225(14) Uani 1.00 1 d . . .
F(1) F 0.6787(2) 0.16540(18) 0.03698(12) 0.0757(8) Uani 1.00 1 d . . .
F(2) F 0.7702(2) 0.3136(2) 0.07104(18) 0.0965(11) Uani 1.00 1 d . . .
F(3) F 0.62419(18) 0.26602(18) 0.08769(10) 0.0545(5) Uani 1.00 1 d . . .
F(4) F 0.7564(3) 0.2238(2) 0.13728(13) 0.0980(12) Uani 1.00 1 d . . .
F(5) F 0.6587(3) 0.8509(2) 0.48417(17) 0.1068(13) Uani 1.00 1 d . . .
F(6) F 0.7059(14) 1.0005(9) 0.5124(4) 0.089(5) Uani 0.50 1 d P . .
F(7) F 0.6427(8) 0.9355(5) 0.4159(3) 0.104(2) Uani 0.50 1 d P . .
F(8) F 0.7840(10) 0.9322(12) 0.4632(7) 0.214(7) Uani 0.50 1 d P . .
F(9) F 0.6779(17) 1.0063(11) 0.5001(7) 0.124(7) Uani 0.50 1 d P . .
F(10) F 0.7152(6) 0.9412(4) 0.4223(2) 0.0599(15) Uani 0.50 1 d P . .
F(11) F 0.8093(9) 0.9622(9) 0.5143(4) 0.162(4) Uani 0.50 1 d P . .
N(1) N 0.2825(2) 0.4285(2) 0.25932(17) 0.0505(8) Uani 1.00 1 d . . .
N(2) N 0.4255(2) 0.6768(2) 0.20205(15) 0.0427(7) Uani 1.00 1 d . . .
N(3) N 0.3475(3) 0.2785(2) 0.14214(19) 0.0714(12) Uani 1.00 1 d . . .
N(4) N 0.5497(3) 0.5245(3) 0.11061(16) 0.0689(12) Uani 1.00 1 d . . .
N(5) N 1.0926(2) 0.95596(18) 0.14361(11) 0.0321(5) Uani 1.00 1 d . . .
N(6) N 0.5293(3) 0.2697(3) 0.43456(18) 0.0705(11) Uani 1.00 1 d . . .
N(7) N 0.8207(4) 0.2369(3) 0.5352(2) 0.1035(19) Uani 1.00 1 d . . .
N(8) N 0.3014(3) 0.9039(2) 0.1239(2) 0.0699(11) Uani 1.00 1 d . . .
N(9) N 0.3013(3) 0.5154(3) 0.0412(2) 0.0796(13) Uani 1.00 1 d . . .
C(1) C 0.4252(2) 0.5127(2) 0.21945(13) 0.0277(5) Uani 1.00 1 d . . .
C(2) C 0.4573(2) 0.4513(2) 0.18122(14) 0.0325(6) Uani 1.00 1 d . . .
C(3) C 0.3452(2) 0.4665(2) 0.24148(15) 0.0332(6) Uani 1.00 1 d . . .
C(4) C 0.4259(2) 0.6032(2) 0.20828(14) 0.0309(6) Uani 1.00 1 d . . .
C(5) C 0.3970(2) 0.3552(2) 0.15951(16) 0.0458(9) Uani 1.00 1 d . . .
C(6) C 0.5083(3) 0.4928(3) 0.14169(16) 0.0474(9) Uani 1.00 1 d . . .
C(7) C 0.6201(2) 0.72233(19) 0.34035(13) 0.0243(5) Uani 1.00 1 d . . .
C(8) C 0.8275(2) 0.83706(19) 0.34587(12) 0.0242(5) Uani 1.00 1 d . . .
C(9) C 1.0345(2) 0.8913(2) 0.33609(13) 0.0259(5) Uani 1.00 1 d . . .
C(10) C 0.7126(2) 0.39317(18) 0.21543(13) 0.0235(5) Uani 1.00 1 d . . .
C(11) C 0.7821(2) 0.51478(19) 0.13965(13) 0.0242(5) Uani 1.00 1 d . . .
C(12) C 0.8030(2) 0.6664(2) 0.07566(13) 0.0269(5) Uani 1.00 1 d . . .
C(13) C 1.1370(2) 1.0007(2) 0.11912(14) 0.0354(7) Uani 1.00 1 d . . .
C(14) C 1.1935(3) 1.0567(3) 0.0865(2) 0.0650(12) Uani 1.00 1 d . . .
C(15) C 0.5157(2) 0.5787(2) 0.39355(13) 0.0259(5) Uani 1.00 1 d . . .
C(16) C 0.4898(2) 0.4904(2) 0.40766(14) 0.0308(6) Uani 1.00 1 d . . .
C(17) C 0.4124(2) 0.4621(2) 0.43180(15) 0.0371(7) Uani 1.00 1 d . . .
C(18) C 0.3577(2) 0.5198(2) 0.44004(16) 0.0404(7) Uani 1.00 1 d . . .
C(19) C 0.3821(2) 0.6070(2) 0.42604(18) 0.0442(8) Uani 1.00 1 d . . .
C(20) C 0.4612(2) 0.6372(2) 0.40295(16) 0.0364(7) Uani 1.00 1 d . . .
C(21) C 0.7346(2) 0.6358(2) 0.41670(13) 0.0261(5) Uani 1.00 1 d . . .
C(22) C 0.8175(2) 0.6251(2) 0.40170(13) 0.0270(5) Uani 1.00 1 d . . .
C(23) C 0.9139(2) 0.6612(2) 0.44362(15) 0.0367(7) Uani 1.00 1 d . . .
C(24) C 0.9273(3) 0.7057(3) 0.50083(18) 0.0571(11) Uani 1.00 1 d . . .
C(25) C 0.8445(3) 0.7141(3) 0.51637(18) 0.0638(13) Uani 1.00 1 d . . .
C(26) C 0.7485(2) 0.6802(2) 0.47411(15) 0.0440(8) Uani 1.00 1 d . . .
C(27) C 0.6558(2) 0.82179(19) 0.24710(13) 0.0244(5) Uani 1.00 1 d . . .
C(28) C 0.6348(2) 0.8993(2) 0.27054(14) 0.0311(6) Uani 1.00 1 d . . .
C(29) C 0.6008(2) 0.9546(2) 0.23269(17) 0.0396(7) Uani 1.00 1 d . . .
C(30) C 0.5894(2) 0.9337(2) 0.17240(17) 0.0433(8) Uani 1.00 1 d . . .
C(31) C 0.6087(2) 0.8567(2) 0.14885(15) 0.0369(7) Uani 1.00 1 d . . .
C(32) C 0.6414(2) 0.8000(2) 0.18611(14) 0.0288(6) Uani 1.00 1 d . . .
C(33) C 0.8938(2) 0.98211(19) 0.28360(13) 0.0249(5) Uani 1.00 1 d . . .
C(34) C 0.9288(2) 1.0566(2) 0.33262(15) 0.0342(6) Uani 1.00 1 d . . .
C(35) C 0.9254(3) 1.1439(2) 0.32397(17) 0.0425(8) Uani 1.00 1 d . . .
C(36) C 0.8850(3) 1.1574(2) 0.26736(18) 0.0430(8) Uani 1.00 1 d . . .
C(37) C 0.8486(2) 1.0832(2) 0.21808(16) 0.0388(7) Uani 1.00 1 d . . .
C(38) C 0.8544(2) 0.9958(2) 0.22637(14) 0.0300(6) Uani 1.00 1 d . . .
C(39) C 1.1473(2) 1.04895(19) 0.29928(13) 0.0255(5) Uani 1.00 1 d . . .
C(40) C 1.1164(2) 1.1022(2) 0.25874(14) 0.0303(6) Uani 1.00 1 d . . .
C(41) C 1.1546(2) 1.1996(2) 0.27504(16) 0.0390(7) Uani 1.00 1 d . . .
C(42) C 1.2233(2) 1.2437(2) 0.33136(16) 0.0398(7) Uani 1.00 1 d . . .
C(43) C 1.2532(2) 1.1913(2) 0.37203(15) 0.0369(7) Uani 1.00 1 d . . .
C(44) C 1.2160(2) 1.0940(2) 0.35638(14) 0.0306(6) Uani 1.00 1 d . . .
C(45) C 1.2093(2) 0.88638(19) 0.30100(13) 0.0268(5) Uani 1.00 1 d . . .
C(46) C 1.2609(2) 0.8825(2) 0.25937(15) 0.0323(6) Uani 1.00 1 d . . .
C(47) C 1.3509(2) 0.8628(2) 0.27480(18) 0.0416(8) Uani 1.00 1 d . . .
C(48) C 1.3893(2) 0.8459(2) 0.3310(2) 0.0481(9) Uani 1.00 1 d . . .
C(49) C 1.3385(3) 0.8480(2) 0.37163(19) 0.0481(9) Uani 1.00 1 d . . .
C(50) C 1.2481(2) 0.8685(2) 0.35730(15) 0.0368(7) Uani 1.00 1 d . . .
C(51) C 0.5583(2) 0.27655(19) 0.25473(13) 0.0252(5) Uani 1.00 1 d . . .
C(52) C 0.4871(2) 0.2604(2) 0.28489(16) 0.0405(8) Uani 1.00 1 d . . .
C(53) C 0.4116(2) 0.1737(2) 0.27050(17) 0.0482(9) Uani 1.00 1 d . . .
C(54) C 0.4048(2) 0.1045(2) 0.22565(16) 0.0393(7) Uani 1.00 1 d . . .
C(55) C 0.4733(2) 0.1209(2) 0.19456(16) 0.0357(7) Uani 1.00 1 d . . .
C(56) C 0.5510(2) 0.2066(2) 0.20949(15) 0.0305(6) Uani 1.00 1 d . . .
C(57) C 0.7478(2) 0.39521(19) 0.34323(13) 0.0268(5) Uani 1.00 1 d . . .
C(58) C 0.7216(2) 0.3994(2) 0.39538(14) 0.0342(6) Uani 1.00 1 d . . .
C(59) C 0.7909(3) 0.4050(2) 0.44992(16) 0.0435(8) Uani 1.00 1 d . . .
C(60) C 0.8878(3) 0.4085(2) 0.45322(17) 0.0461(9) Uani 1.00 1 d . . .
C(61) C 0.9146(2) 0.4028(2) 0.40223(18) 0.0476(9) Uani 1.00 1 d . . .
C(62) C 0.8440(2) 0.3947(2) 0.34636(16) 0.0351(7) Uani 1.00 1 d . . .
C(63) C 0.9228(2) 0.51632(19) 0.25105(13) 0.0255(5) Uani 1.00 1 d . . .
C(64) C 0.9876(2) 0.5869(2) 0.30059(14) 0.0326(6) Uani 1.00 1 d . . .
C(65) C 1.0867(2) 0.5903(2) 0.32610(17) 0.0446(8) Uani 1.00 1 d . . .
C(66) C 1.1218(2) 0.5239(3) 0.30277(19) 0.0505(9) Uani 1.00 1 d . . .
C(67) C 1.0573(2) 0.4536(2) 0.25320(18) 0.0436(8) Uani 1.00 1 d . . .
C(68) C 0.9578(2) 0.4496(2) 0.22715(15) 0.0329(6) Uani 1.00 1 d . . .
C(69) C 0.9781(2) 0.61345(19) 0.13447(13) 0.0252(5) Uani 1.00 1 d . . .
C(70) C 1.0721(2) 0.6607(2) 0.17710(15) 0.0318(6) Uani 1.00 1 d . . .
C(71) C 1.1573(2) 0.6407(2) 0.17265(17) 0.0413(7) Uani 1.00 1 d . . .
C(72) C 1.1483(2) 0.5730(2) 0.12570(18) 0.0437(8) Uani 1.00 1 d . . .
C(73) C 1.0545(2) 0.5251(2) 0.08235(16) 0.0391(7) Uani 1.00 1 d . . .
C(74) C 0.9693(2) 0.5458(2) 0.08669(15) 0.0323(6) Uani 1.00 1 d . . .
C(75) C 0.9381(2) 0.7734(2) 0.02313(13) 0.0266(5) Uani 1.00 1 d . . .
C(76) C 1.0386(2) 0.7787(2) 0.03635(15) 0.0353(6) Uani 1.00 1 d . . .
C(77) C 1.0785(2) 0.7641(2) -0.00932(17) 0.0448(8) Uani 1.00 1 d . . .
C(78) C 1.0188(3) 0.7431(2) -0.06815(16) 0.0462(8) Uani 1.00 1 d . . .
C(79) C 0.9173(3) 0.7347(3) -0.08191(17) 0.0563(11) Uani 1.00 1 d . . .
C(80) C 0.8773(2) 0.7504(3) -0.03664(15) 0.0455(8) Uani 1.00 1 d . . .
C(81) C 0.7921(2) 0.8470(2) 0.05389(13) 0.0274(5) Uani 1.00 1 d . . .
C(82) C 0.6948(2) 0.8003(2) 0.01359(14) 0.0316(6) Uani 1.00 1 d . . .
C(83) C 0.6298(2) 0.8491(2) -0.00721(15) 0.0392(7) Uani 1.00 1 d . . .
C(84) C 0.6615(3) 0.9455(2) 0.01221(16) 0.0435(8) Uani 1.00 1 d . . .
C(85) C 0.7576(3) 0.9933(2) 0.05184(16) 0.0417(8) Uani 1.00 1 d . . .
C(86) C 0.8230(2) 0.9440(2) 0.07275(14) 0.0325(6) Uani 1.00 1 d . . .
C(87) C 0.3653(3) 0.5622(3) 0.0285(2) 0.0585(11) Uani 1.00 1 d . . .
C(88) C 0.4480(4) 0.6203(3) 0.0128(2) 0.0687(12) Uani 1.00 1 d . . .
C(89) C 0.5108(3) 0.1929(3) 0.4338(2) 0.0603(11) Uani 1.00 1 d . . .
C(90) C 0.4851(4) 0.0925(4) 0.4302(3) 0.0914(18) Uani 1.00 1 d . . .
C(91) C 0.7926(4) 0.2023(3) 0.4864(2) 0.0728(14) Uani 1.00 1 d . . .
C(92) C 0.7547(5) 0.1601(3) 0.4229(3) 0.093(2) Uani 1.00 1 d . . .
C(93) C 0.3168(2) 0.8399(2) 0.10575(17) 0.0461(8) Uani 1.00 1 d . . .
C(94) C 0.3342(4) 0.7568(3) 0.0820(2) 0.0641(12) Uani 1.00 1 d . . .
B(1) B 0.7021(6) 0.9341(4) 0.4744(2) 0.0764(19) Uani 1.00 1 d . . .
B(2) B 0.7018(4) 0.2344(3) 0.0849(2) 0.0518(11) Uani 1.00 1 d . . .
H(1) H 0.6459 0.7705 0.3778 0.029 Uiso 1.00 1 c R . .
H(2) H 0.5517 0.7215 0.3174 0.029 Uiso 1.00 1 c R . .
H(3) H 0.8169 0.8928 0.3652 0.029 Uiso 1.00 1 c R . .
H(4) H 0.8619 0.8089 0.3772 0.029 Uiso 1.00 1 c R . .
H(5) H 1.0457 0.8355 0.3503 0.031 Uiso 1.00 1 c R . .
H(6) H 1.0595 0.9445 0.3708 0.031 Uiso 1.00 1 c R . .
H(7) H 0.6594 0.3682 0.1757 0.028 Uiso 1.00 1 c R . .
H(8) H 0.7545 0.3519 0.2209 0.028 Uiso 1.00 1 c R . .
H(9) H 0.7112 0.5042 0.1152 0.029 Uiso 1.00 1 c R . .
H(10) H 0.8058 0.4665 0.1225 0.029 Uiso 1.00 1 c R . .
H(11) H 0.7330 0.6629 0.0732 0.032 Uiso 1.00 1 c R . .
H(12) H 0.8007 0.6250 0.0396 0.032 Uiso 1.00 1 c R . .
H(13) H 1.2623 1.0535 0.0974 0.078 Uiso 1.00 1 c R . .
H(14) H 1.1968 1.1219 0.0966 0.078 Uiso 1.00 1 c R . .
H(15) H 1.1594 1.0323 0.0434 0.078 Uiso 1.00 1 c R . .
H(16) H 0.5255 0.4492 0.4006 0.037 Uiso 1.00 1 c R . .
H(17) H 0.3972 0.4029 0.4427 0.045 Uiso 1.00 1 c R . .
H(18) H 0.3031 0.4996 0.4553 0.048 Uiso 1.00 1 c R . .
H(19) H 0.3447 0.6470 0.4322 0.053 Uiso 1.00 1 c R . .
H(20) H 0.4778 0.6976 0.3937 0.044 Uiso 1.00 1 c R . .
H(21) H 0.8079 0.5930 0.3627 0.032 Uiso 1.00 1 c R . .
H(22) H 0.9705 0.6554 0.4331 0.044 Uiso 1.00 1 c R . .
H(23) H 0.9934 0.7305 0.5296 0.068 Uiso 1.00 1 c R . .
H(24) H 0.8538 0.7430 0.5560 0.077 Uiso 1.00 1 c R . .
H(25) H 0.6922 0.6875 0.4845 0.053 Uiso 1.00 1 c R . .
H(26) H 0.6437 0.9141 0.3120 0.037 Uiso 1.00 1 c R . .
H(27) H 0.5853 1.0069 0.2482 0.048 Uiso 1.00 1 c R . .
H(28) H 0.5680 0.9729 0.1470 0.052 Uiso 1.00 1 c R . .
H(29) H 0.5997 0.8423 0.1073 0.044 Uiso 1.00 1 c R . .
H(30) H 0.6539 0.7463 0.1699 0.035 Uiso 1.00 1 c R . .
H(31) H 0.9550 1.0473 0.3719 0.041 Uiso 1.00 1 c R . .
H(32) H 0.9511 1.1950 0.3574 0.051 Uiso 1.00 1 c R . .
H(33) H 0.8819 1.2174 0.2619 0.052 Uiso 1.00 1 c R . .
H(34) H 0.8201 1.0922 0.1790 0.047 Uiso 1.00 1 c R . .
H(35) H 0.8313 0.9454 0.1928 0.036 Uiso 1.00 1 c R . .
H(36) H 1.0693 1.0721 0.2200 0.036 Uiso 1.00 1 c R . .
H(37) H 1.1334 1.2358 0.2474 0.047 Uiso 1.00 1 c R . .
H(38) H 1.2499 1.3102 0.3421 0.048 Uiso 1.00 1 c R . .
H(39) H 1.2995 1.2219 0.4109 0.044 Uiso 1.00 1 c R . .
H(40) H 1.2372 1.0582 0.3844 0.037 Uiso 1.00 1 c R . .
H(41) H 1.2341 0.8933 0.2206 0.039 Uiso 1.00 1 c R . .
H(42) H 1.3862 0.8609 0.2468 0.050 Uiso 1.00 1 c R . .
H(43) H 1.4511 0.8327 0.3415 0.058 Uiso 1.00 1 c R . .
H(44) H 1.3650 0.8354 0.4099 0.058 Uiso 1.00 1 c R . .
H(45) H 1.2134 0.8702 0.3857 0.044 Uiso 1.00 1 c R . .
H(46) H 0.4905 0.3087 0.3152 0.049 Uiso 1.00 1 c R . .
H(47) H 0.3644 0.1622 0.2918 0.058 Uiso 1.00 1 c R . .
H(48) H 0.3531 0.0452 0.2160 0.047 Uiso 1.00 1 c R . .
H(49) H 0.4673 0.0733 0.1628 0.043 Uiso 1.00 1 c R . .
H(50) H 0.5989 0.2171 0.1887 0.037 Uiso 1.00 1 c R . .
H(51) H 0.6553 0.3984 0.3934 0.041 Uiso 1.00 1 c R . .
H(52) H 0.7717 0.4064 0.4850 0.052 Uiso 1.00 1 c R . .
H(53) H 0.9364 0.4148 0.4909 0.055 Uiso 1.00 1 c R . .
H(54) H 0.9814 0.4045 0.4048 0.057 Uiso 1.00 1 c R . .
H(55) H 0.8621 0.3889 0.3110 0.042 Uiso 1.00 1 c R . .
H(56) H 0.9638 0.6326 0.3168 0.039 Uiso 1.00 1 c R . .
H(57) H 1.1308 0.6384 0.3598 0.053 Uiso 1.00 1 c R . .
H(58) H 1.1898 0.5264 0.3205 0.061 Uiso 1.00 1 c R . .
H(59) H 1.0815 0.4082 0.2371 0.052 Uiso 1.00 1 c R . .
H(60) H 0.9139 0.4017 0.1933 0.040 Uiso 1.00 1 c R . .
H(61) H 1.0783 0.7070 0.2096 0.038 Uiso 1.00 1 c R . .
H(62) H 1.2217 0.6735 0.2019 0.050 Uiso 1.00 1 c R . .
H(63) H 1.2066 0.5590 0.1230 0.052 Uiso 1.00 1 c R . .
H(64) H 1.0486 0.4787 0.0500 0.047 Uiso 1.00 1 c R . .
H(65) H 0.9051 0.5138 0.0571 0.039 Uiso 1.00 1 c R . .
H(66) H 1.0806 0.7924 0.0769 0.042 Uiso 1.00 1 c R . .
H(67) H 1.1478 0.7687 0.0004 0.054 Uiso 1.00 1 c R . .
H(68) H 1.0468 0.7343 -0.0992 0.055 Uiso 1.00 1 c R . .
H(69) H 0.8749 0.7182 -0.1226 0.068 Uiso 1.00 1 c R . .
H(70) H 0.8079 0.7453 -0.0465 0.055 Uiso 1.00 1 c R . .
H(71) H 0.6727 0.7342 0.0003 0.038 Uiso 1.00 1 c R . .
H(72) H 0.5637 0.8166 -0.0347 0.047 Uiso 1.00 1 c R . .
H(73) H 0.6168 0.9789 -0.0019 0.052 Uiso 1.00 1 c R . .
H(74) H 0.7792 1.0594 0.0649 0.050 Uiso 1.00 1 c R . .
H(75) H 0.8891 0.9769 0.1001 0.039 Uiso 1.00 1 c R . .
H(76) H 0.4872 0.6757 0.0451 0.082 Uiso 1.00 1 c R . .
H(77) H 0.4209 0.6401 -0.0243 0.082 Uiso 1.00 1 c R . .
H(78) H 0.4921 0.5846 0.0069 0.082 Uiso 1.00 1 c R . .
H(79) H 0.4123 0.0647 0.4233 0.110 Uiso 1.00 1 c R . .
H(80) H 0.5234 0.0808 0.4678 0.110 Uiso 1.00 1 c R . .
H(81) H 0.5023 0.0644 0.3971 0.110 Uiso 1.00 1 c R . .
H(82) H 0.6834 0.1208 0.4117 0.112 Uiso 1.00 1 c R . .
H(83) H 0.7947 0.1216 0.4143 0.112 Uiso 1.00 1 c R . .
H(84) H 0.7603 0.2096 0.3998 0.112 Uiso 1.00 1 c R . .
H(85) H 0.3304 0.7137 0.1095 0.077 Uiso 1.00 1 c R . .
H(86) H 0.4016 0.7743 0.0775 0.077 Uiso 1.00 1 c R . .
H(87) H 0.2826 0.7260 0.0429 0.077 Uiso 1.00 1 c R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
B B 0.001 0.001
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
F F 0.017 0.010
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.102 0.094
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pd Pd -0.999 1.007
;
International Tables for Crystallography
(1992, 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_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
Pd(2) Pd(1) P(1) 81.026(19) yes . . .
Pd(2) Pd(1) P(5) 83.994(19) yes . . .
Pd(2) Pd(1) C(1) 113.03(8) yes . . .
Pd(2) Pd(1) C(2) 103.52(9) yes . . .
P(1) Pd(1) P(5) 113.76(2) yes . . .
P(1) Pd(1) C(1) 102.91(8) yes . . .
P(1) Pd(1) C(2) 143.01(10) yes . . .
P(5) Pd(1) C(1) 141.78(8) yes . . .
P(5) Pd(1) C(2) 103.24(10) yes . . .
C(1) Pd(1) C(2) 41.07(13) yes . . .
Pd(1) Pd(2) Pd(3) 166.040(10) yes . . .
Pd(1) Pd(2) P(2) 91.85(2) yes . . .
Pd(1) Pd(2) P(6) 95.581(19) yes . . .
Pd(3) Pd(2) P(2) 86.99(2) yes . . .
Pd(3) Pd(2) P(6) 86.08(2) yes . . .
P(2) Pd(2) P(6) 172.47(2) yes . . .
Pd(2) Pd(3) Pd(4) 177.826(10) yes . . .
Pd(2) Pd(3) P(3) 92.76(2) yes . . .
Pd(2) Pd(3) P(7) 93.684(19) yes . . .
Pd(4) Pd(3) P(3) 88.21(2) yes . . .
Pd(4) Pd(3) P(7) 85.45(2) yes . . .
P(3) Pd(3) P(7) 172.85(2) yes . . .
Pd(3) Pd(4) P(4) 86.009(19) yes . . .
Pd(3) Pd(4) P(8) 87.209(19) yes . . .
Pd(3) Pd(4) N(5) 177.83(7) yes . . .
P(4) Pd(4) P(8) 173.21(2) yes . . .
P(4) Pd(4) N(5) 95.74(6) yes . . .
P(8) Pd(4) N(5) 91.05(6) yes . . .
Pd(1) P(1) C(7) 109.23(9) yes . . .
Pd(1) P(1) C(15) 108.86(8) yes . . .
Pd(1) P(1) C(21) 124.01(11) yes . . .
C(7) P(1) C(15) 105.50(15) yes . . .
C(7) P(1) C(21) 100.71(12) yes . . .
C(15) P(1) C(21) 106.98(14) yes . . .
Pd(2) P(2) C(7) 113.30(9) yes . . .
Pd(2) P(2) C(8) 107.90(11) yes . . .
Pd(2) P(2) C(27) 120.35(10) yes . . .
C(7) P(2) C(8) 107.33(12) yes . . .
C(7) P(2) C(27) 104.67(15) yes . . .
C(8) P(2) C(27) 102.15(12) yes . . .
Pd(3) P(3) C(8) 114.39(8) yes . . .
Pd(3) P(3) C(9) 100.80(10) yes . . .
Pd(3) P(3) C(33) 124.47(10) yes . . .
C(8) P(3) C(9) 107.93(13) yes . . .
C(8) P(3) C(33) 103.92(15) yes . . .
C(9) P(3) C(33) 103.90(13) yes . . .
Pd(4) P(4) C(9) 116.59(7) yes . . .
Pd(4) P(4) C(39) 113.66(9) yes . . .
Pd(4) P(4) C(45) 114.05(9) yes . . .
C(9) P(4) C(39) 102.58(14) yes . . .
C(9) P(4) C(45) 104.72(15) yes . . .
C(39) P(4) C(45) 103.76(13) yes . . .
Pd(1) P(5) C(10) 112.44(10) yes . . .
Pd(1) P(5) C(51) 105.16(11) yes . . .
Pd(1) P(5) C(57) 121.10(10) yes . . .
C(10) P(5) C(51) 104.67(13) yes . . .
C(10) P(5) C(57) 106.93(14) yes . . .
C(51) P(5) C(57) 105.08(13) yes . . .
Pd(2) P(6) C(10) 112.73(11) yes . . .
Pd(2) P(6) C(11) 110.28(11) yes . . .
Pd(2) P(6) C(63) 119.75(9) yes . . .
C(10) P(6) C(11) 104.01(12) yes . . .
C(10) P(6) C(63) 105.55(13) yes . . .
C(11) P(6) C(63) 103.02(14) yes . . .
Pd(3) P(7) C(11) 114.57(11) yes . . .
Pd(3) P(7) C(12) 103.99(10) yes . . .
Pd(3) P(7) C(69) 122.17(8) yes . . .
C(11) P(7) C(12) 104.94(12) yes . . .
C(11) P(7) C(69) 102.94(14) yes . . .
C(12) P(7) C(69) 106.89(15) yes . . .
Pd(4) P(8) C(12) 114.35(9) yes . . .
Pd(4) P(8) C(75) 116.55(8) yes . . .
Pd(4) P(8) C(81) 114.11(9) yes . . .
C(12) P(8) C(75) 101.33(14) yes . . .
C(12) P(8) C(81) 104.55(13) yes . . .
C(75) P(8) C(81) 104.37(15) yes . . .
F(9) F(6) B(1) 95(2) yes . . .
F(10) F(7) B(1) 62.9(7) yes . . .
F(10) F(8) F(11) 128.9(18) yes . . .
F(10) F(8) B(1) 62.4(9) yes . . .
F(11) F(8) B(1) 74.4(12) yes . . .
F(6) F(9) B(1) 65(3) yes . . .
F(7) F(10) F(8) 134.9(11) yes . . .
F(7) F(10) B(1) 74.6(8) yes . . .
F(8) F(10) B(1) 61.0(9) yes . . .
F(8) F(11) B(1) 57.0(9) yes . . .
Pd(4) N(5) C(13) 172.7(2) yes . . .
Pd(1) C(1) C(2) 69.67(17) yes . . .
Pd(1) C(1) C(3) 108.9(2) yes . . .
Pd(1) C(1) C(4) 119.24(18) yes . . .
C(2) C(1) C(3) 116.5(2) yes . . .
C(2) C(1) C(4) 120.3(3) yes . . .
C(3) C(1) C(4) 114.4(3) yes . . .
Pd(1) C(2) C(1) 69.25(15) yes . . .
Pd(1) C(2) C(5) 119.6(2) yes . . .
Pd(1) C(2) C(6) 108.04(19) yes . . .
C(1) C(2) C(5) 119.1(3) yes . . .
C(1) C(2) C(6) 117.7(3) yes . . .
C(5) C(2) C(6) 114.9(3) yes . . .
N(1) C(3) C(1) 178.7(4) yes . . .
N(2) C(4) C(1) 176.5(4) yes . . .
N(3) C(5) C(2) 179.1(5) yes . . .
N(4) C(6) C(2) 178.8(5) yes . . .
P(1) C(7) P(2) 109.08(18) yes . . .
P(2) C(8) P(3) 102.75(13) yes . . .
P(3) C(9) P(4) 102.68(14) yes . . .
P(5) C(10) P(6) 111.01(14) yes . . .
P(6) C(11) P(7) 103.30(12) yes . . .
P(7) C(12) P(8) 104.44(11) yes . . .
N(5) C(13) C(14) 178.7(3) yes . . .
P(1) C(15) C(16) 117.2(2) yes . . .
P(1) C(15) C(20) 123.7(2) yes . . .
C(16) C(15) C(20) 118.8(3) yes . . .
C(15) C(16) C(17) 120.7(3) yes . . .
C(16) C(17) C(18) 120.1(3) yes . . .
C(17) C(18) C(19) 119.8(3) yes . . .
C(18) C(19) C(20) 120.7(4) yes . . .
C(15) C(20) C(19) 119.9(3) yes . . .
P(1) C(21) C(22) 119.3(2) yes . . .
P(1) C(21) C(26) 120.2(2) yes . . .
C(22) C(21) C(26) 119.9(2) yes . . .
C(21) C(22) C(23) 120.1(2) yes . . .
C(22) C(23) C(24) 119.8(3) yes . . .
C(23) C(24) C(25) 120.2(3) yes . . .
C(24) C(25) C(26) 120.1(3) yes . . .
C(21) C(26) C(25) 119.9(4) yes . . .
P(2) C(27) C(28) 120.9(2) yes . . .
P(2) C(27) C(32) 119.2(2) yes . . .
C(28) C(27) C(32) 119.8(3) yes . . .
C(27) C(28) C(29) 119.5(3) yes . . .
C(28) C(29) C(30) 120.1(3) yes . . .
C(29) C(30) C(31) 120.7(3) yes . . .
C(30) C(31) C(32) 119.7(3) yes . . .
C(27) C(32) C(31) 120.1(3) yes . . .
P(3) C(33) C(34) 120.1(2) yes . . .
P(3) C(33) C(38) 120.2(2) yes . . .
C(34) C(33) C(38) 119.7(2) yes . . .
C(33) C(34) C(35) 119.9(3) yes . . .
C(34) C(35) C(36) 120.5(3) yes . . .
C(35) C(36) C(37) 120.0(3) yes . . .
C(36) C(37) C(38) 119.7(3) yes . . .
C(33) C(38) C(37) 120.1(2) yes . . .
P(4) C(39) C(40) 120.81(18) yes . . .
P(4) C(39) C(44) 119.6(2) yes . . .
C(40) C(39) C(44) 119.5(2) yes . . .
C(39) C(40) C(41) 119.9(2) yes . . .
C(40) C(41) C(42) 120.3(3) yes . . .
C(41) C(42) C(43) 120.0(2) yes . . .
C(42) C(43) C(44) 120.4(2) yes . . .
C(39) C(44) C(43) 119.8(3) yes . . .
P(4) C(45) C(46) 117.4(2) yes . . .
P(4) C(45) C(50) 122.9(2) yes . . .
C(46) C(45) C(50) 119.6(3) yes . . .
C(45) C(46) C(47) 120.1(3) yes . . .
C(46) C(47) C(48) 120.0(4) yes . . .
C(47) C(48) C(49) 120.3(4) yes . . .
C(48) C(49) C(50) 120.8(3) yes . . .
C(45) C(50) C(49) 119.3(3) yes . . .
P(5) C(51) C(52) 118.0(2) yes . . .
P(5) C(51) C(56) 122.3(2) yes . . .
C(52) C(51) C(56) 119.6(2) yes . . .
C(51) C(52) C(53) 120.0(3) yes . . .
C(52) C(53) C(54) 120.2(4) yes . . .
C(53) C(54) C(55) 120.1(2) yes . . .
C(54) C(55) C(56) 120.3(3) yes . . .
C(51) C(56) C(55) 119.8(3) yes . . .
P(5) C(57) C(58) 117.9(2) yes . . .
P(5) C(57) C(62) 123.0(2) yes . . .
C(58) C(57) C(62) 119.2(2) yes . . .
C(57) C(58) C(59) 121.0(3) yes . . .
C(58) C(59) C(60) 119.7(3) yes . . .
C(59) C(60) C(61) 120.3(3) yes . . .
C(60) C(61) C(62) 120.4(3) yes . . .
C(57) C(62) C(61) 119.4(3) yes . . .
P(6) C(63) C(64) 119.2(2) yes . . .
P(6) C(63) C(68) 120.61(18) yes . . .
C(64) C(63) C(68) 120.2(2) yes . . .
C(63) C(64) C(65) 119.8(3) yes . . .
C(64) C(65) C(66) 120.4(2) yes . . .
C(65) C(66) C(67) 119.9(3) yes . . .
C(66) C(67) C(68) 120.3(4) yes . . .
C(63) C(68) C(67) 119.5(2) yes . . .
P(7) C(69) C(70) 120.2(2) yes . . .
P(7) C(69) C(74) 119.9(2) yes . . .
C(70) C(69) C(74) 119.7(3) yes . . .
C(69) C(70) C(71) 120.4(3) yes . . .
C(70) C(71) C(72) 119.9(2) yes . . .
C(71) C(72) C(73) 120.5(3) yes . . .
C(72) C(73) C(74) 119.5(3) yes . . .
C(69) C(74) C(73) 120.1(2) yes . . .
P(8) C(75) C(76) 121.4(2) yes . . .
P(8) C(75) C(80) 119.9(2) yes . . .
C(76) C(75) C(80) 118.6(3) yes . . .
C(75) C(76) C(77) 120.5(2) yes . . .
C(76) C(77) C(78) 120.6(3) yes . . .
C(77) C(78) C(79) 119.3(4) yes . . .
C(78) C(79) C(80) 120.3(3) yes . . .
C(75) C(80) C(79) 120.5(3) yes . . .
P(8) C(81) C(82) 123.3(2) yes . . .
P(8) C(81) C(86) 118.0(2) yes . . .
C(82) C(81) C(86) 118.6(3) yes . . .
C(81) C(82) C(83) 120.8(3) yes . . .
C(82) C(83) C(84) 119.8(2) yes . . .
C(83) C(84) C(85) 120.4(4) yes . . .
C(84) C(85) C(86) 119.7(3) yes . . .
C(81) C(86) C(85) 120.6(2) yes . . .
N(9) C(87) C(88) 178.7(6) yes . . .
N(6) C(89) C(90) 177.8(5) yes . . .
N(7) C(91) C(92) 178.0(7) yes . . .
N(8) C(93) C(94) 178.8(4) yes . . .
F(5) B(1) F(6) 112.8(9) yes . . .
F(5) B(1) F(7) 105.6(5) yes . . .
F(5) B(1) F(8) 107.3(10) yes . . .
F(5) B(1) F(9) 115.0(11) yes . . .
F(5) B(1) F(10) 119.9(5) yes . . .
F(5) B(1) F(11) 103.8(7) yes . . .
F(6) B(1) F(7) 110.9(10) yes . . .
F(6) B(1) F(8) 119.8(12) yes . . .
F(6) B(1) F(9) 19.9(11) yes . . .
F(6) B(1) F(10) 125.4(8) yes . . .
F(6) B(1) F(11) 78.9(10) yes . . .
F(7) B(1) F(8) 98.9(10) yes . . .
F(7) B(1) F(9) 91.9(9) yes . . .
F(7) B(1) F(10) 42.5(6) yes . . .
F(7) B(1) F(11) 141.7(9) yes . . .
F(8) B(1) F(9) 131.5(12) yes . . .
F(8) B(1) F(10) 56.6(9) yes . . .
F(8) B(1) F(11) 48.6(8) yes . . .
F(9) B(1) F(10) 114.9(10) yes . . .
F(9) B(1) F(11) 97.5(10) yes . . .
F(10) B(1) F(11) 100.9(8) yes . . .
F(1) B(2) F(2) 102.1(4) yes . . .
F(1) B(2) F(3) 114.9(3) yes . . .
F(1) B(2) F(4) 116.2(5) yes . . .
F(2) B(2) F(3) 102.3(4) yes . . .
F(2) B(2) F(4) 104.6(3) yes . . .
F(3) B(2) F(4) 114.2(4) yes . . .
P(1) C(7) H(1) 109.9 no . . .
P(1) C(7) H(2) 109.9 no . . .
P(2) C(7) H(1) 109.9 no . . .
P(2) C(7) H(2) 109.9 no . . .
H(1) C(7) H(2) 108.3 no . . .
P(2) C(8) H(3) 111.2 no . . .
P(2) C(8) H(4) 111.2 no . . .
P(3) C(8) H(3) 111.2 no . . .
P(3) C(8) H(4) 111.2 no . . .
H(3) C(8) H(4) 109.1 no . . .
P(3) C(9) H(5) 111.2 no . . .
P(3) C(9) H(6) 111.2 no . . .
P(4) C(9) H(5) 111.2 no . . .
P(4) C(9) H(6) 111.2 no . . .
H(5) C(9) H(6) 109.1 no . . .
P(5) C(10) H(7) 109.4 no . . .
P(5) C(10) H(8) 109.4 no . . .
P(6) C(10) H(7) 109.4 no . . .
P(6) C(10) H(8) 109.4 no . . .
H(7) C(10) H(8) 108.0 no . . .
P(6) C(11) H(9) 111.1 no . . .
P(6) C(11) H(10) 111.1 no . . .
P(7) C(11) H(9) 111.1 no . . .
P(7) C(11) H(10) 111.1 no . . .
H(9) C(11) H(10) 109.1 no . . .
P(7) C(12) H(11) 110.9 no . . .
P(7) C(12) H(12) 110.9 no . . .
P(8) C(12) H(11) 110.9 no . . .
P(8) C(12) H(12) 110.9 no . . .
H(11) C(12) H(12) 108.9 no . . .
C(13) C(14) H(13) 109.5 no . . .
C(13) C(14) H(14) 109.5 no . . .
C(13) C(14) H(15) 109.5 no . . .
H(13) C(14) H(14) 109.5 no . . .
H(13) C(14) H(15) 109.5 no . . .
H(14) C(14) H(15) 109.5 no . . .
C(15) C(16) H(16) 119.7 no . . .
C(17) C(16) H(16) 119.7 no . . .
C(16) C(17) H(17) 119.9 no . . .
C(18) C(17) H(17) 119.9 no . . .
C(17) C(18) H(18) 120.1 no . . .
C(19) C(18) H(18) 120.1 no . . .
C(18) C(19) H(19) 119.7 no . . .
C(20) C(19) H(19) 119.7 no . . .
C(15) C(20) H(20) 120.1 no . . .
C(19) C(20) H(20) 120.1 no . . .
C(21) C(22) H(21) 120.0 no . . .
C(23) C(22) H(21) 120.0 no . . .
C(22) C(23) H(22) 120.1 no . . .
C(24) C(23) H(22) 120.1 no . . .
C(23) C(24) H(23) 119.9 no . . .
C(25) C(24) H(23) 119.9 no . . .
C(24) C(25) H(24) 120.0 no . . .
C(26) C(25) H(24) 119.9 no . . .
C(21) C(26) H(25) 120.0 no . . .
C(25) C(26) H(25) 120.1 no . . .
C(27) C(28) H(26) 120.3 no . . .
C(29) C(28) H(26) 120.3 no . . .
C(28) C(29) H(27) 120.0 no . . .
C(30) C(29) H(27) 119.9 no . . .
C(29) C(30) H(28) 119.6 no . . .
C(31) C(30) H(28) 119.6 no . . .
C(30) C(31) H(29) 120.1 no . . .
C(32) C(31) H(29) 120.1 no . . .
C(27) C(32) H(30) 119.9 no . . .
C(31) C(32) H(30) 119.9 no . . .
C(33) C(34) H(31) 120.1 no . . .
C(35) C(34) H(31) 120.0 no . . .
C(34) C(35) H(32) 119.7 no . . .
C(36) C(35) H(32) 119.7 no . . .
C(35) C(36) H(33) 120.0 no . . .
C(37) C(36) H(33) 120.0 no . . .
C(36) C(37) H(34) 120.2 no . . .
C(38) C(37) H(34) 120.2 no . . .
C(33) C(38) H(35) 119.9 no . . .
C(37) C(38) H(35) 119.9 no . . .
C(39) C(40) H(36) 120.0 no . . .
C(41) C(40) H(36) 120.0 no . . .
C(40) C(41) H(37) 119.9 no . . .
C(42) C(41) H(37) 119.9 no . . .
C(41) C(42) H(38) 120.0 no . . .
C(43) C(42) H(38) 120.0 no . . .
C(42) C(43) H(39) 119.8 no . . .
C(44) C(43) H(39) 119.8 no . . .
C(39) C(44) H(40) 120.1 no . . .
C(43) C(44) H(40) 120.1 no . . .
C(45) C(46) H(41) 120.0 no . . .
C(47) C(46) H(41) 120.0 no . . .
C(46) C(47) H(42) 120.0 no . . .
C(48) C(47) H(42) 120.0 no . . .
C(47) C(48) H(43) 119.8 no . . .
C(49) C(48) H(43) 119.8 no . . .
C(48) C(49) H(44) 119.6 no . . .
C(50) C(49) H(44) 119.6 no . . .
C(45) C(50) H(45) 120.4 no . . .
C(49) C(50) H(45) 120.4 no . . .
C(51) C(52) H(46) 120.0 no . . .
C(53) C(52) H(46) 120.0 no . . .
C(52) C(53) H(47) 119.9 no . . .
C(54) C(53) H(47) 119.9 no . . .
C(53) C(54) H(48) 119.9 no . . .
C(55) C(54) H(48) 119.9 no . . .
C(54) C(55) H(49) 119.8 no . . .
C(56) C(55) H(49) 119.8 no . . .
C(51) C(56) H(50) 120.1 no . . .
C(55) C(56) H(50) 120.1 no . . .
C(57) C(58) H(51) 119.5 no . . .
C(59) C(58) H(51) 119.5 no . . .
C(58) C(59) H(52) 120.2 no . . .
C(60) C(59) H(52) 120.2 no . . .
C(59) C(60) H(53) 119.8 no . . .
C(61) C(60) H(53) 119.8 no . . .
C(60) C(61) H(54) 119.8 no . . .
C(62) C(61) H(54) 119.8 no . . .
C(57) C(62) H(55) 120.3 no . . .
C(61) C(62) H(55) 120.3 no . . .
C(63) C(64) H(56) 120.1 no . . .
C(65) C(64) H(56) 120.1 no . . .
C(64) C(65) H(57) 119.8 no . . .
C(66) C(65) H(57) 119.8 no . . .
C(65) C(66) H(58) 120.1 no . . .
C(67) C(66) H(58) 120.1 no . . .
C(66) C(67) H(59) 119.9 no . . .
C(68) C(67) H(59) 119.9 no . . .
C(63) C(68) H(60) 120.2 no . . .
C(67) C(68) H(60) 120.2 no . . .
C(69) C(70) H(61) 119.8 no . . .
C(71) C(70) H(61) 119.8 no . . .
C(70) C(71) H(62) 120.1 no . . .
C(72) C(71) H(62) 120.1 no . . .
C(71) C(72) H(63) 119.7 no . . .
C(73) C(72) H(63) 119.7 no . . .
C(72) C(73) H(64) 120.3 no . . .
C(74) C(73) H(64) 120.3 no . . .
C(69) C(74) H(65) 120.0 no . . .
C(73) C(74) H(65) 120.0 no . . .
C(75) C(76) H(66) 119.7 no . . .
C(77) C(76) H(66) 119.7 no . . .
C(76) C(77) H(67) 119.7 no . . .
C(78) C(77) H(67) 119.7 no . . .
C(77) C(78) H(68) 120.3 no . . .
C(79) C(78) H(68) 120.3 no . . .
C(78) C(79) H(69) 119.8 no . . .
C(80) C(79) H(69) 119.8 no . . .
C(75) C(80) H(70) 119.7 no . . .
C(79) C(80) H(70) 119.7 no . . .
C(81) C(82) H(71) 119.6 no . . .
C(83) C(82) H(71) 119.6 no . . .
C(82) C(83) H(72) 120.1 no . . .
C(84) C(83) H(72) 120.1 no . . .
C(83) C(84) H(73) 119.8 no . . .
C(85) C(84) H(73) 119.8 no . . .
C(84) C(85) H(74) 120.1 no . . .
C(86) C(85) H(74) 120.1 no . . .
C(81) C(86) H(75) 119.7 no . . .
C(85) C(86) H(75) 119.7 no . . .
C(87) C(88) H(76) 109.5 no . . .
C(87) C(88) H(77) 109.5 no . . .
C(87) C(88) H(78) 109.5 no . . .
H(76) C(88) H(77) 109.5 no . . .
H(76) C(88) H(78) 109.5 no . . .
H(77) C(88) H(78) 109.5 no . . .
C(89) C(90) H(79) 109.5 no . . .
C(89) C(90) H(80) 109.5 no . . .
C(89) C(90) H(81) 109.5 no . . .
H(79) C(90) H(80) 109.5 no . . .
H(79) C(90) H(81) 109.5 no . . .
H(80) C(90) H(81) 109.5 no . . .
C(91) C(92) H(82) 109.5 no . . .
C(91) C(92) H(83) 109.5 no . . .
C(91) C(92) H(84) 109.5 no . . .
H(82) C(92) H(83) 109.5 no . . .
H(82) C(92) H(84) 109.5 no . . .
H(83) C(92) H(84) 109.5 no . . .
C(93) C(94) H(85) 109.5 no . . .
C(93) C(94) H(86) 109.5 no . . .
C(93) C(94) H(87) 109.5 no . . .
H(85) C(94) H(86) 109.5 no . . .
H(85) C(94) H(87) 109.5 no . . .
H(86) C(94) H(87) 109.5 no . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Pd(1) Pd(2) 2.8899(3) yes . .
Pd(1) P(1) 2.3244(6) yes . .
Pd(1) P(5) 2.3309(8) yes . .
Pd(1) C(1) 2.116(3) yes . .
Pd(1) C(2) 2.122(2) yes . .
Pd(2) Pd(3) 2.6802(3) yes . .
Pd(2) P(2) 2.2735(8) yes . .
Pd(2) P(6) 2.2667(8) yes . .
Pd(3) Pd(4) 2.6001(3) yes . .
Pd(3) P(3) 2.2954(7) yes . .
Pd(3) P(7) 2.2834(7) yes . .
Pd(4) P(4) 2.3399(6) yes . .
Pd(4) P(8) 2.3453(6) yes . .
Pd(4) N(5) 2.132(2) yes . .
P(1) C(7) 1.842(3) yes . .
P(1) C(15) 1.819(3) yes . .
P(1) C(21) 1.818(2) yes . .
P(2) C(7) 1.856(3) yes . .
P(2) C(8) 1.844(2) yes . .
P(2) C(27) 1.814(3) yes . .
P(3) C(8) 1.844(3) yes . .
P(3) C(9) 1.830(2) yes . .
P(3) C(33) 1.821(3) yes . .
P(4) C(9) 1.853(3) yes . .
P(4) C(39) 1.829(2) yes . .
P(4) C(45) 1.819(3) yes . .
P(5) C(10) 1.828(3) yes . .
P(5) C(51) 1.819(2) yes . .
P(5) C(57) 1.823(2) yes . .
P(6) C(10) 1.847(2) yes . .
P(6) C(11) 1.833(3) yes . .
P(6) C(63) 1.817(3) yes . .
P(7) C(11) 1.836(2) yes . .
P(7) C(12) 1.820(3) yes . .
P(7) C(69) 1.823(3) yes . .
P(8) C(12) 1.841(2) yes . .
P(8) C(75) 1.834(3) yes . .
P(8) C(81) 1.823(3) yes . .
F(1) B(2) 1.351(5) yes . .
F(2) B(2) 1.462(6) yes . .
F(3) B(2) 1.364(7) yes . .
F(4) B(2) 1.335(5) yes . .
F(5) B(1) 1.324(7) yes . .
F(6) F(9) 0.47(2) yes . .
F(6) B(1) 1.255(16) yes . .
F(7) F(10) 1.000(15) yes . .
F(7) B(1) 1.425(10) yes . .
F(8) F(10) 1.240(17) yes . .
F(8) F(11) 1.161(19) yes . .
F(8) B(1) 1.30(2) yes . .
F(9) B(1) 1.38(2) yes . .
F(10) B(1) 1.316(10) yes . .
F(11) B(1) 1.491(13) yes . .
N(1) C(3) 1.148(5) yes . .
N(2) C(4) 1.149(4) yes . .
N(3) C(5) 1.139(4) yes . .
N(4) C(6) 1.142(6) yes . .
N(5) C(13) 1.126(4) yes . .
N(6) C(89) 1.121(7) yes . .
N(7) C(91) 1.124(8) yes . .
N(8) C(93) 1.126(6) yes . .
N(9) C(87) 1.136(7) yes . .
C(1) C(2) 1.486(5) yes . .
C(1) C(3) 1.442(4) yes . .
C(1) C(4) 1.432(4) yes . .
C(2) C(5) 1.421(4) yes . .
C(2) C(6) 1.445(5) yes . .
C(13) C(14) 1.452(6) yes . .
C(15) C(16) 1.397(4) yes . .
C(15) C(20) 1.389(5) yes . .
C(16) C(17) 1.386(5) yes . .
C(17) C(18) 1.377(6) yes . .
C(18) C(19) 1.378(5) yes . .
C(19) C(20) 1.395(6) yes . .
C(21) C(22) 1.395(5) yes . .
C(21) C(26) 1.386(4) yes . .
C(22) C(23) 1.386(3) yes . .
C(23) C(24) 1.383(5) yes . .
C(24) C(25) 1.390(7) yes . .
C(25) C(26) 1.386(4) yes . .
C(27) C(28) 1.396(4) yes . .
C(27) C(32) 1.392(4) yes . .
C(28) C(29) 1.391(5) yes . .
C(29) C(30) 1.385(5) yes . .
C(30) C(31) 1.376(6) yes . .
C(31) C(32) 1.391(5) yes . .
C(33) C(34) 1.393(4) yes . .
C(33) C(38) 1.388(4) yes . .
C(34) C(35) 1.382(5) yes . .
C(35) C(36) 1.377(5) yes . .
C(36) C(37) 1.394(4) yes . .
C(37) C(38) 1.390(5) yes . .
C(39) C(40) 1.392(4) yes . .
C(39) C(44) 1.398(3) yes . .
C(40) C(41) 1.391(4) yes . .
C(41) C(42) 1.383(4) yes . .
C(42) C(43) 1.381(5) yes . .
C(43) C(44) 1.390(4) yes . .
C(45) C(46) 1.403(5) yes . .
C(45) C(50) 1.392(4) yes . .
C(46) C(47) 1.389(5) yes . .
C(47) C(48) 1.382(6) yes . .
C(48) C(49) 1.373(7) yes . .
C(49) C(50) 1.399(6) yes . .
C(51) C(52) 1.399(5) yes . .
C(51) C(56) 1.383(4) yes . .
C(52) C(53) 1.388(4) yes . .
C(53) C(54) 1.373(5) yes . .
C(54) C(55) 1.382(5) yes . .
C(55) C(56) 1.392(3) yes . .
C(57) C(58) 1.394(5) yes . .
C(57) C(62) 1.385(5) yes . .
C(58) C(59) 1.381(4) yes . .
C(59) C(60) 1.377(6) yes . .
C(60) C(61) 1.374(6) yes . .
C(61) C(62) 1.403(4) yes . .
C(63) C(64) 1.395(3) yes . .
C(63) C(68) 1.392(5) yes . .
C(64) C(65) 1.385(5) yes . .
C(65) C(66) 1.384(6) yes . .
C(66) C(67) 1.393(4) yes . .
C(67) C(68) 1.389(5) yes . .
C(69) C(70) 1.385(3) yes . .
C(69) C(74) 1.395(4) yes . .
C(70) C(71) 1.387(5) yes . .
C(71) C(72) 1.380(5) yes . .
C(72) C(73) 1.392(4) yes . .
C(73) C(74) 1.391(5) yes . .
C(75) C(76) 1.385(4) yes . .
C(75) C(80) 1.392(4) yes . .
C(76) C(77) 1.391(6) yes . .
C(77) C(78) 1.371(4) yes . .
C(78) C(79) 1.387(6) yes . .
C(79) C(80) 1.387(6) yes . .
C(81) C(82) 1.395(3) yes . .
C(81) C(86) 1.394(4) yes . .
C(82) C(83) 1.385(5) yes . .
C(83) C(84) 1.387(5) yes . .
C(84) C(85) 1.379(4) yes . .
C(85) C(86) 1.396(6) yes . .
C(87) C(88) 1.446(7) yes . .
C(89) C(90) 1.452(8) yes . .
C(91) C(92) 1.453(8) yes . .
C(93) C(94) 1.446(7) yes . .
C(7) H(1) 0.990 no . .
C(7) H(2) 0.990 no . .
C(8) H(3) 0.990 no . .
C(8) H(4) 0.990 no . .
C(9) H(5) 0.990 no . .
C(9) H(6) 0.990 no . .
C(10) H(7) 0.990 no . .
C(10) H(8) 0.990 no . .
C(11) H(9) 0.990 no . .
C(11) H(10) 0.990 no . .
C(12) H(11) 0.990 no . .
C(12) H(12) 0.990 no . .
C(14) H(13) 0.980 no . .
C(14) H(14) 0.980 no . .
C(14) H(15) 0.980 no . .
C(16) H(16) 0.950 no . .
C(17) H(17) 0.950 no . .
C(18) H(18) 0.950 no . .
C(19) H(19) 0.950 no . .
C(20) H(20) 0.950 no . .
C(22) H(21) 0.950 no . .
C(23) H(22) 0.950 no . .
C(24) H(23) 0.950 no . .
C(25) H(24) 0.950 no . .
C(26) H(25) 0.950 no . .
C(28) H(26) 0.950 no . .
C(29) H(27) 0.950 no . .
C(30) H(28) 0.950 no . .
C(31) H(29) 0.950 no . .
C(32) H(30) 0.950 no . .
C(34) H(31) 0.950 no . .
C(35) H(32) 0.950 no . .
C(36) H(33) 0.950 no . .
C(37) H(34) 0.950 no . .
C(38) H(35) 0.950 no . .
C(40) H(36) 0.950 no . .
C(41) H(37) 0.950 no . .
C(42) H(38) 0.950 no . .
C(43) H(39) 0.950 no . .
C(44) H(40) 0.950 no . .
C(46) H(41) 0.950 no . .
C(47) H(42) 0.950 no . .
C(48) H(43) 0.950 no . .
C(49) H(44) 0.950 no . .
C(50) H(45) 0.950 no . .
C(52) H(46) 0.950 no . .
C(53) H(47) 0.950 no . .
C(54) H(48) 0.950 no . .
C(55) H(49) 0.950 no . .
C(56) H(50) 0.950 no . .
C(58) H(51) 0.950 no . .
C(59) H(52) 0.950 no . .
C(60) H(53) 0.950 no . .
C(61) H(54) 0.950 no . .
C(62) H(55) 0.950 no . .
C(64) H(56) 0.950 no . .
C(65) H(57) 0.950 no . .
C(66) H(58) 0.950 no . .
C(67) H(59) 0.950 no . .
C(68) H(60) 0.950 no . .
C(70) H(61) 0.950 no . .
C(71) H(62) 0.950 no . .
C(72) H(63) 0.950 no . .
C(73) H(64) 0.950 no . .
C(74) H(65) 0.950 no . .
C(76) H(66) 0.950 no . .
C(77) H(67) 0.950 no . .
C(78) H(68) 0.950 no . .
C(79) H(69) 0.950 no . .
C(80) H(70) 0.950 no . .
C(82) H(71) 0.950 no . .
C(83) H(72) 0.950 no . .
C(84) H(73) 0.950 no . .
C(85) H(74) 0.950 no . .
C(86) H(75) 0.950 no . .
C(88) H(76) 0.980 no . .
C(88) H(77) 0.980 no . .
C(88) H(78) 0.980 no . .
C(90) H(79) 0.980 no . .
C(90) H(80) 0.980 no . .
C(90) H(81) 0.980 no . .
C(92) H(82) 0.980 no . .
C(92) H(83) 0.980 no . .
C(92) H(84) 0.980 no . .
C(94) H(85) 0.980 no . .
C(94) H(86) 0.980 no . .
C(94) H(87) 0.980 no . .
