#------------------------------------------------------------------------------
#$Date: 2016-02-14 06:40:26 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176432 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/48/4314803.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_4314803
loop_
_publ_author_name
'Moran Feller'
'Eyal Ben-Ari'
'Mark A. Iron'
'Yael Diskin-Posner'
'Gregory Leitus'
'Linda J. W. Shimon'
'Leonid Konstantinovski'
'David Milstein'
_publ_section_title
;
 Cationic, Neutral, and Anionic PNP PdII and PtII Complexes:
 Dearomatization by Deprotonation and Double-Deprotonation of Pincer
 Systems
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1615
_journal_page_last               1625
_journal_paper_doi               10.1021/ic902012z
_journal_volume                  49
_journal_year                    2010
_chemical_formula_moiety         'C32 H12 B F24, C24 H46 N P2 Pd, C4 H10 O'
_chemical_formula_sum            'C60 H68 B F24 N O P2 Pd'
_chemical_formula_weight         1454.30
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 98.40(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.583(3)
_cell_length_b                   24.177(5)
_cell_length_c                   20.219(4)
_cell_measurement_reflns_used    14780
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28.7
_cell_measurement_theta_min      2.55
_cell_volume                     6569(2)
_computing_cell_refinement       HKL
_computing_data_collection       'Collect package (Bruker Nonius)'
_computing_data_reduction        HKL
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0530
_diffrn_reflns_av_sigmaI/netI    0.0616
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            14783
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_min         2.71
_exptl_absorpt_coefficient_mu    0.439
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2960
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.792
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     881
_refine_ls_number_reflns         14783
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0886
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.028
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0588P)²+8.7183P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1204
_refine_ls_wR_factor_ref         0.1355
_reflns_number_gt                10375
_reflns_number_total             14783
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902012z_si_001_3.cif
_cod_data_source_block           complex3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_sg_symbol_Hall     -P2ybc
_cod_database_code               4314803
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.581380(16) 0.452097(11) 0.840773(12) 0.01959(8) Uani 1 1 d . . .
P2 P 0.69496(6) 0.39937(4) 0.91064(4) 0.02166(19) Uani 1 1 d . . .
P3 P 0.49814(6) 0.50614(4) 0.75570(4) 0.01904(18) Uani 1 1 d . . .
N11 N 0.69218(18) 0.44903(11) 0.77692(12) 0.0184(5) Uani 1 1 d . . .
C1 C 0.4727(2) 0.45397(18) 0.90221(18) 0.0358(9) Uani 1 1 d . . .
H1A H 0.4076 0.4469 0.8756 0.054 Uiso 1 1 calc R . .
H1B H 0.4722 0.4904 0.9234 0.054 Uiso 1 1 calc R . .
H1C H 0.4866 0.4255 0.9368 0.054 Uiso 1 1 calc R . .
C12 C 0.7659(2) 0.41085(14) 0.78774(15) 0.0200(7) Uani 1 1 d . . .
C13 C 0.8356(2) 0.40547(15) 0.74405(16) 0.0243(7) Uani 1 1 d . . .
H13 H 0.8869 0.3786 0.7521 0.029 Uiso 1 1 calc R . .
C14 C 0.8293(2) 0.43963(15) 0.68880(17) 0.0279(8) Uani 1 1 d . . .
H14 H 0.8762 0.4362 0.6584 0.033 Uiso 1 1 calc R . .
C15 C 0.7546(2) 0.47893(15) 0.67789(17) 0.0266(8) Uani 1 1 d . . .
H15 H 0.7494 0.5026 0.6400 0.032 Uiso 1 1 calc R . .
C16 C 0.6873(2) 0.48327(14) 0.72323(16) 0.0213(7) Uani 1 1 d . . .
C21 C 0.7686(2) 0.37314(15) 0.84740(16) 0.0247(7) Uani 1 1 d . . .
H21A H 0.8386 0.3684 0.8685 0.030 Uiso 1 1 calc R . .
H21B H 0.7428 0.3363 0.8319 0.030 Uiso 1 1 calc R . .
C22 C 0.7834(3) 0.44406(16) 0.96830(17) 0.0292(8) Uani 1 1 d . . .
C23 C 0.6599(3) 0.33409(17) 0.95149(18) 0.0342(9) Uani 1 1 d . . .
C24 C 0.8675(3) 0.41204(19) 1.0114(2) 0.0426(10) Uani 1 1 d . . .
H24A H 0.9150 0.4383 1.0352 0.064 Uiso 1 1 calc R . .
H24B H 0.9017 0.3885 0.9825 0.064 Uiso 1 1 calc R . .
H24C H 0.8392 0.3890 1.0438 0.064 Uiso 1 1 calc R . .
C25 C 0.8298(3) 0.48496(17) 0.9237(2) 0.0376(9) Uani 1 1 d . . .
H25A H 0.7769 0.5056 0.8961 0.056 Uiso 1 1 calc R . .
H25B H 0.8691 0.4646 0.8948 0.056 Uiso 1 1 calc R . .
H25C H 0.8731 0.5108 0.9518 0.056 Uiso 1 1 calc R . .
C26 C 0.7222(3) 0.47742(19) 1.01247(19) 0.0434(10) Uani 1 1 d . . .
H26A H 0.7656 0.5040 1.0392 0.065 Uiso 1 1 calc R . .
H26B H 0.6930 0.4523 1.0423 0.065 Uiso 1 1 calc R . .
H26C H 0.6690 0.4973 0.9842 0.065 Uiso 1 1 calc R . .
C27 C 0.5727(3) 0.30908(19) 0.9028(2) 0.0507(12) Uani 1 1 d . . .
H27A H 0.5525 0.2739 0.9208 0.076 Uiso 1 1 calc R . .
H27B H 0.5942 0.3027 0.8592 0.076 Uiso 1 1 calc R . .
H27C H 0.5164 0.3348 0.8976 0.076 Uiso 1 1 calc R . .
C28 C 0.7452(3) 0.29135(18) 0.9630(2) 0.0482(11) Uani 1 1 d . . .
H28A H 0.8028 0.3078 0.9911 0.072 Uiso 1 1 calc R . .
H28B H 0.7641 0.2805 0.9199 0.072 Uiso 1 1 calc R . .
H28C H 0.7230 0.2587 0.9855 0.072 Uiso 1 1 calc R . .
C29 C 0.6229(3) 0.3463(2) 1.0184(2) 0.0476(11) Uani 1 1 d . . .
H29A H 0.5708 0.3746 1.0117 0.071 Uiso 1 1 calc R . .
H29B H 0.6785 0.3596 1.0509 0.071 Uiso 1 1 calc R . .
H29C H 0.5957 0.3124 1.0353 0.071 Uiso 1 1 calc R . .
C31 C 0.6068(2) 0.52682(15) 0.71580(17) 0.0241(7) Uani 1 1 d . . .
H31A H 0.5847 0.5338 0.6677 0.029 Uiso 1 1 calc R . .
H31B H 0.6345 0.5618 0.7362 0.029 Uiso 1 1 calc R . .
C32 C 0.4172(2) 0.46514(14) 0.68984(17) 0.0254(7) Uani 1 1 d . . .
C33 C 0.4424(3) 0.57426(15) 0.77474(17) 0.0288(8) Uani 1 1 d . . .
C34 C 0.3681(3) 0.50039(17) 0.63040(19) 0.0368(9) Uani 1 1 d . . .
H34A H 0.3327 0.4761 0.5960 0.055 Uiso 1 1 calc R . .
H34B H 0.4195 0.5211 0.6115 0.055 Uiso 1 1 calc R . .
H34C H 0.3210 0.5263 0.6459 0.055 Uiso 1 1 calc R . .
C35 C 0.4835(3) 0.42083(16) 0.66380(19) 0.0354(9) Uani 1 1 d . . .
H35A H 0.5175 0.3994 0.7015 0.053 Uiso 1 1 calc R . .
H35B H 0.5330 0.4388 0.6403 0.053 Uiso 1 1 calc R . .
H35C H 0.4421 0.3961 0.6330 0.053 Uiso 1 1 calc R . .
C36 C 0.3371(3) 0.43560(17) 0.7226(2) 0.0369(9) Uani 1 1 d . . .
H36A H 0.2948 0.4137 0.6889 0.055 Uiso 1 1 calc R . .
H36B H 0.2963 0.4631 0.7417 0.055 Uiso 1 1 calc R . .
H36C H 0.3688 0.4112 0.7581 0.055 Uiso 1 1 calc R . .
C37 C 0.4388(3) 0.61677(16) 0.7180(2) 0.0374(9) Uani 1 1 d . . .
H37A H 0.3954 0.6030 0.6784 0.056 Uiso 1 1 calc R . .
H37B H 0.5060 0.6225 0.7071 0.056 Uiso 1 1 calc R . .
H37C H 0.4127 0.6519 0.7322 0.056 Uiso 1 1 calc R . .
C38 C 0.5104(3) 0.59741(18) 0.8368(2) 0.0438(10) Uani 1 1 d . . .
H38A H 0.4843 0.6331 0.8494 0.066 Uiso 1 1 calc R . .
H38B H 0.5779 0.6024 0.8262 0.066 Uiso 1 1 calc R . .
H38C H 0.5118 0.5714 0.8741 0.066 Uiso 1 1 calc R . .
C39 C 0.3365(3) 0.56613(18) 0.7922(2) 0.0412(10) Uani 1 1 d . . .
H39A H 0.3119 0.6013 0.8075 0.062 Uiso 1 1 calc R . .
H39B H 0.3381 0.5384 0.8277 0.062 Uiso 1 1 calc R . .
H39C H 0.2922 0.5535 0.7525 0.062 Uiso 1 1 calc R . .
B1 B 0.0502(2) 0.32456(15) 0.61385(17) 0.0173(7) Uani 1 1 d . . .
C40 C 0.0881(2) 0.32254(13) 0.54024(15) 0.0181(6) Uani 1 1 d . A .
C41 C 0.1722(2) 0.35190(13) 0.52694(15) 0.0190(7) Uani 1 1 d . . .
H41 H 0.2071 0.3746 0.5609 0.023 Uiso 1 1 calc R . .
C42 C 0.2061(2) 0.34861(14) 0.46513(16) 0.0236(7) Uani 1 1 d . . .
C43 C 0.2947(3) 0.38219(17) 0.45345(18) 0.0338(9) Uani 1 1 d . . .
F1 F 0.3116(2) 0.38234(12) 0.39086(13) 0.0695(9) Uani 1 1 d . . .
F2 F 0.37784(17) 0.36744(14) 0.49279(17) 0.0840(11) Uani 1 1 d . . .
F3 F 0.2840(2) 0.43632(11) 0.46828(13) 0.0574(7) Uani 1 1 d . . .
C44 C 0.1589(2) 0.31482(15) 0.41467(16) 0.0263(8) Uani 1 1 d . . .
H44 H 0.1822 0.3125 0.3727 0.032 Uiso 1 1 calc R . .
C45 C 0.0770(2) 0.28464(15) 0.42712(17) 0.0275(8) Uani 1 1 d . A .
C46 C 0.0254(3) 0.2479(2) 0.3732(2) 0.0510(12) Uani 1 1 d . . .
F4A F 0.0990(4) 0.2119(2) 0.3503(3) 0.0465(13) Uiso 0.50 1 d P A 1
F5A F -0.0092(4) 0.1982(2) 0.4002(2) 0.0466(12) Uiso 0.50 1 d P A 1
F6A F -0.0425(12) 0.2653(7) 0.3358(8) 0.046(3) Uiso 0.20 1 d P A 1
F4B F -0.0459(4) 0.2199(2) 0.3862(2) 0.0430(12) Uiso 0.50 1 d P A 2
F5B F -0.0127(6) 0.2821(3) 0.3171(3) 0.0461(17) Uiso 0.40 1 d P A 2
F4C F 0.0271(9) 0.2608(5) 0.3132(5) 0.028(2) Uiso 0.20 1 d P A 3
F5C F -0.0830(9) 0.2599(6) 0.3627(6) 0.042(3) Uiso 0.20 1 d P A 3
F4D F 0.0737(5) 0.2317(3) 0.3288(3) 0.0419(15) Uiso 0.40 1 d P A 4
F5D F -0.0674(16) 0.2876(11) 0.3402(11) 0.029(5) Uiso 0.10 1 d P A 4
C47 C 0.0423(2) 0.28843(14) 0.48867(16) 0.0244(7) Uani 1 1 d . . .
H47 H -0.0141 0.2672 0.4958 0.029 Uiso 1 1 calc R A .
C50 C 0.0683(2) 0.38578(13) 0.64980(15) 0.0171(6) Uani 1 1 d . B .
C51 C 0.0620(2) 0.43540(14) 0.61286(16) 0.0199(7) Uani 1 1 d . . .
H51 H 0.0548 0.4334 0.5655 0.024 Uiso 1 1 calc R . .
C52 C 0.0661(2) 0.48753(14) 0.64332(16) 0.0210(7) Uani 1 1 d . . .
C53 C 0.0530(3) 0.53886(15) 0.60137(18) 0.0311(8) Uani 1 1 d . . .
F7 F 0.0959(2) 0.58330(9) 0.63269(12) 0.0598(7) Uani 1 1 d . . .
F8 F 0.09137(19) 0.53404(9) 0.54425(11) 0.0451(6) Uani 1 1 d . . .
F9 F -0.04318(19) 0.55127(11) 0.58257(15) 0.0611(8) Uani 1 1 d . . .
C54 C 0.0763(2) 0.49238(14) 0.71294(16) 0.0228(7) Uani 1 1 d . . .
H54 H 0.0790 0.5276 0.7340 0.027 Uiso 1 1 calc R . .
C55 C 0.0824(2) 0.44409(14) 0.75015(15) 0.0211(7) Uani 1 1 d . B .
C56 C 0.0976(2) 0.44703(15) 0.82524(17) 0.0259(7) Uani 1 1 d . . .
F10A F 0.0373(19) 0.4926(10) 0.8439(12) 0.029(7) Uiso 0.10 1 d P B 1
F10B F 0.1049(5) 0.5015(3) 0.8474(3) 0.041(2) Uiso 0.40 1 d P B 2
F9C F 0.0717(5) 0.4952(2) 0.8494(3) 0.0237(13) Uiso 0.50 1 d P B 3
F11 F 0.03717(17) 0.41254(11) 0.85287(10) 0.0466(6) Uani 1 1 d . B .
F12A F 0.1923(5) 0.4464(4) 0.8510(4) 0.0231(19) Uiso 0.30 1 d P B 1
F12B F 0.1888(3) 0.42747(17) 0.85315(17) 0.0321(10) Uiso 0.70 1 d P B 2
C57 C 0.0785(2) 0.39216(14) 0.71960(15) 0.0186(7) Uani 1 1 d . . .
H57 H 0.0828 0.3600 0.7469 0.022 Uiso 1 1 calc R B .
C60 C -0.0722(2) 0.31675(13) 0.60675(15) 0.0183(6) Uani 1 1 d . C .
C61 C -0.1206(2) 0.28791(14) 0.65316(16) 0.0226(7) Uani 1 1 d . . .
H61 H -0.0816 0.2680 0.6881 0.027 Uiso 1 1 calc R . .
C62 C -0.2236(2) 0.28762(15) 0.64958(16) 0.0260(8) Uani 1 1 d . C .
C63 C -0.2725(3) 0.25540(19) 0.69918(19) 0.0395(10) Uani 1 1 d . . .
F13A F -0.2132(5) 0.2398(3) 0.7526(4) 0.043(2) Uiso 0.40 1 d P C 1
F14A F -0.3624(8) 0.2675(6) 0.7052(6) 0.022(2) Uiso 0.20 1 d P C 1
F13B F -0.2398(14) 0.1930(6) 0.6916(8) 0.053(4) Uiso 0.20 1 d P C 2
F14B F -0.3556(10) 0.2319(7) 0.6793(7) 0.046(4) Uiso 0.20 1 d P C 2
F15B F -0.2202(4) 0.2581(2) 0.7613(2) 0.0241(11) Uiso 0.50 1 d P C 2
F13C F -0.2027(15) 0.1983(9) 0.7179(11) 0.026(5) Uiso 0.10 1 d P C 3
F14C F -0.3261(6) 0.2129(3) 0.6707(3) 0.0278(16) Uiso 0.40 1 d P C 3
F15C F -0.3584(5) 0.2914(3) 0.7143(4) 0.0262(17) Uiso 0.40 1 d P C 3
F13D F -0.3392(9) 0.2830(6) 0.7297(7) 0.025(3) Uiso 0.20 1 d P C 4
F13E F -0.2930(8) 0.2053(3) 0.6816(4) 0.0234(19) Uiso 0.30 1 d P C 5
F14E F -0.2698(18) 0.2674(9) 0.7546(10) 0.027(5) Uiso 0.10 1 d P C 5
C64 C -0.2842(2) 0.31661(15) 0.59991(17) 0.0272(8) Uani 1 1 d . . .
H64 H -0.3545 0.3166 0.5981 0.033 Uiso 1 1 calc R C .
C65 C -0.2392(2) 0.34538(14) 0.55335(17) 0.0247(7) Uani 1 1 d . C .
C66 C -0.3007(3) 0.37865(18) 0.5001(2) 0.0381(9) Uani 1 1 d . . .
F16 F -0.2715(2) 0.37435(13) 0.44085(13) 0.0678(8) Uani 1 1 d . C 1
F17 F -0.2956(3) 0.43266(13) 0.51242(16) 0.0753(11) Uani 0.90 1 d P C 1
F18A F -0.3956(2) 0.3610(2) 0.4877(3) 0.0795(16) Uani 0.80 1 d P C 1
F18B F -0.3886(16) 0.3874(9) 0.5118(10) 0.130(8) Uiso 0.30 1 d P C 2
C67 C -0.1351(2) 0.34527(14) 0.55646(16) 0.0220(7) Uani 1 1 d . . .
H67 H -0.1062 0.3651 0.5236 0.026 Uiso 1 1 calc R C .
C70 C 0.1122(2) 0.27533(14) 0.65852(15) 0.0199(7) Uani 1 1 d . D .
C71 C 0.2032(2) 0.28607(14) 0.69910(16) 0.0214(7) Uani 1 1 d . . .
H71 H 0.2284 0.3228 0.7012 0.026 Uiso 1 1 calc R . .
C72 C 0.2581(2) 0.24494(15) 0.73646(16) 0.0244(7) Uani 1 1 d . D .
C73 C 0.3521(3) 0.26031(16) 0.7814(2) 0.0341(9) Uani 1 1 d . . .
F19A F 0.3424(11) 0.2574(9) 0.8448(7) 0.049(4) Uiso 0.20 1 d P D 1
F20A F 0.4229(6) 0.2194(4) 0.7805(5) 0.045(2) Uiso 0.30 1 d P D 1
F21A F 0.4004(5) 0.3029(3) 0.7595(4) 0.0452(19) Uiso 0.40 1 d P D 1
F19B F 0.3998(5) 0.2187(3) 0.8143(4) 0.0364(14) Uiso 0.40 1 d P D 2
F20B F 0.4222(6) 0.2842(5) 0.7480(4) 0.0249(17) Uiso 0.30 1 d P D 2
F21B F 0.3360(5) 0.3036(3) 0.8244(4) 0.0288(14) Uiso 0.40 1 d P D 2
F19C F 0.3589(10) 0.3115(5) 0.8000(8) 0.040(3) Uiso 0.20 1 d P D 3
F20C F 0.3731(6) 0.2240(4) 0.8355(4) 0.0307(18) Uiso 0.30 1 d P D 3
F21C F 0.4316(7) 0.2562(6) 0.7512(5) 0.056(3) Uiso 0.30 1 d P D 3
F19D F 0.3283(7) 0.2834(8) 0.8403(6) 0.019(2) Uiso 0.20 1 d P D 4
C74 C 0.2249(2) 0.19065(14) 0.73411(16) 0.0254(7) Uani 1 1 d . . .
H74 H 0.2617 0.1626 0.7597 0.030 Uiso 1 1 calc R D .
C75 C 0.1360(3) 0.17841(14) 0.69303(16) 0.0253(7) Uani 1 1 d . D .
C76 C 0.0968(3) 0.12035(17) 0.6916(2) 0.0391(9) Uani 1 1 d . . .
F22A F 0.1694(3) 0.08242(15) 0.7024(3) 0.0715(15) Uani 0.80 1 d P D 1
F23A F 0.0085(8) 0.1163(4) 0.7187(6) 0.049(2) Uiso 0.30 1 d P D 1
F24A F 0.0596(4) 0.1037(2) 0.6259(3) 0.0439(13) Uiso 0.50 1 d P D 1
F22B F 0.1558(18) 0.0830(12) 0.6772(11) 0.020(6) Uiso 0.10 1 d P D 2
F23B F 0.0287(4) 0.1089(2) 0.6434(3) 0.0445(13) Uiso 0.50 1 d P D 2
F24B F 0.0470(6) 0.1118(3) 0.7446(4) 0.0349(14) Uiso 0.40 1 d P D 2
F22C F 0.0883(8) 0.1020(4) 0.7540(5) 0.055(3) Uiso 0.30 1 d P D 3
F23C F -0.0159(15) 0.1186(9) 0.6784(13) 0.032(5) Uiso 0.10 1 d P D 3
C77 C 0.0819(2) 0.21996(14) 0.65601(16) 0.0233(7) Uani 1 1 d . . .
H77 H 0.0220 0.2103 0.6280 0.028 Uiso 1 1 calc R D .
C81 C 0.4276(4) 0.2429(2) 1.0888(3) 0.0625(14) Uani 1 1 d . . .
H81A H 0.4734 0.2353 1.0567 0.094 Uiso 1 1 calc R . .
H81B H 0.4061 0.2080 1.1067 0.094 Uiso 1 1 calc R . .
H81C H 0.4615 0.2655 1.1255 0.094 Uiso 1 1 calc R . .
C82 C 0.3398(4) 0.2731(2) 1.0549(3) 0.0680(15) Uani 1 1 d . . .
H82A H 0.3075 0.2508 1.0168 0.082 Uiso 1 1 calc R . .
H82B H 0.2913 0.2780 1.0865 0.082 Uiso 1 1 calc R . .
O83 O 0.3641(2) 0.32420(13) 1.03190(17) 0.0550(8) Uani 1 1 d . . .
C84 C 0.2865(4) 0.3507(3) 0.9875(3) 0.0811(18) Uani 1 1 d . . .
H84A H 0.2712 0.3271 0.9473 0.097 Uiso 1 1 calc R . .
H84B H 0.3133 0.3860 0.9729 0.097 Uiso 1 1 calc R . .
C85 C 0.1942(4) 0.3626(2) 1.0115(3) 0.0791(17) Uani 1 1 d . . .
H85A H 0.1599 0.3279 1.0185 0.119 Uiso 1 1 calc R . .
H85B H 0.1521 0.3852 0.9786 0.119 Uiso 1 1 calc R . .
H85C H 0.2078 0.3828 1.0539 0.119 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
N N 0.0061 0.0033 '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
_geom_angle_publ_flag
C1 Pd1 N11 179.12(14) . . ?
C1 Pd1 P2 96.68(10) . . ?
N11 Pd1 P2 83.31(7) . . ?
C1 Pd1 P3 96.89(10) . . ?
N11 Pd1 P3 83.15(7) . . ?
P2 Pd1 P3 166.37(3) . . ?
C21 P2 C23 102.36(17) . . ?
C21 P2 C22 105.32(16) . . ?
C23 P2 C22 112.94(17) . . ?
C21 P2 Pd1 98.42(11) . . ?
C23 P2 Pd1 122.87(12) . . ?
C22 P2 Pd1 111.63(12) . . ?
C31 P3 C33 102.92(16) . . ?
C31 P3 C32 104.73(16) . . ?
C33 P3 C32 113.37(15) . . ?
C31 P3 Pd1 98.17(11) . . ?
C33 P3 Pd1 120.68(11) . . ?
C32 P3 Pd1 113.54(11) . . ?
C12 N11 C16 119.5(3) . . ?
C12 N11 Pd1 119.9(2) . . ?
C16 N11 Pd1 120.6(2) . . ?
Pd1 C1 H1A 109.5 . . ?
Pd1 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
Pd1 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N11 C12 C13 121.1(3) . . ?
N11 C12 C21 118.1(3) . . ?
C13 C12 C21 120.8(3) . . ?
C14 C13 C12 119.3(3) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C15 119.7(3) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C14 C15 C16 119.0(3) . . ?
C14 C15 H15 120.5 . . ?
C16 C15 H15 120.5 . . ?
N11 C16 C15 121.4(3) . . ?
N11 C16 C31 117.0(3) . . ?
C15 C16 C31 121.6(3) . . ?
C12 C21 P2 113.2(2) . . ?
C12 C21 H21A 108.9 . . ?
P2 C21 H21A 108.9 . . ?
C12 C21 H21B 108.9 . . ?
P2 C21 H21B 108.9 . . ?
H21A C21 H21B 107.8 . . ?
C26 C22 C25 107.9(3) . . ?
C26 C22 C24 110.8(3) . . ?
C25 C22 C24 108.7(3) . . ?
C26 C22 P2 108.1(2) . . ?
C25 C22 P2 106.6(2) . . ?
C24 C22 P2 114.5(3) . . ?
C29 C23 C28 109.2(3) . . ?
C29 C23 C27 108.4(3) . . ?
C28 C23 C27 108.8(4) . . ?
C29 C23 P2 111.3(3) . . ?
C28 C23 P2 113.3(3) . . ?
C27 C23 P2 105.6(3) . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C23 C28 H28A 109.5 . . ?
C23 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C23 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C23 C29 H29A 109.5 . . ?
C23 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C23 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C16 C31 P3 112.3(2) . . ?
C16 C31 H31A 109.1 . . ?
P3 C31 H31A 109.1 . . ?
C16 C31 H31B 109.1 . . ?
P3 C31 H31B 109.1 . . ?
H31A C31 H31B 107.9 . . ?
C36 C32 C35 108.1(3) . . ?
C36 C32 C34 109.9(3) . . ?
C35 C32 C34 109.0(3) . . ?
C36 C32 P3 108.6(2) . . ?
C35 C32 P3 107.4(2) . . ?
C34 C32 P3 113.7(2) . . ?
C37 C33 C39 109.1(3) . . ?
C37 C33 C38 108.3(3) . . ?
C39 C33 C38 109.0(3) . . ?
C37 C33 P3 113.8(2) . . ?
C39 C33 P3 110.7(3) . . ?
C38 C33 P3 105.8(2) . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C32 C36 H36A 109.5 . . ?
C32 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C32 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C33 C37 H37A 109.5 . . ?
C33 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C33 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C33 C39 H39A 109.5 . . ?
C33 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C33 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C40 B1 C70 105.7(2) . . ?
C40 B1 C50 112.2(3) . . ?
C70 B1 C50 112.0(2) . . ?
C40 B1 C60 111.1(2) . . ?
C70 B1 C60 113.0(3) . . ?
C50 B1 C60 102.9(2) . . ?
C47 C40 C41 116.1(3) . . ?
C47 C40 B1 121.8(3) . . ?
C41 C40 B1 122.0(3) . . ?
C42 C41 C40 121.8(3) . . ?
C42 C41 H41 119.1 . . ?
C40 C41 H41 119.1 . . ?
C44 C42 C41 121.0(3) . . ?
C44 C42 C43 119.9(3) . . ?
C41 C42 C43 119.2(3) . . ?
F1 C43 F2 108.9(3) . . ?
F1 C43 F3 104.4(3) . . ?
F2 C43 F3 103.6(3) . . ?
F1 C43 C42 114.1(3) . . ?
F2 C43 C42 113.0(3) . . ?
F3 C43 C42 111.9(3) . . ?
C45 C44 C42 118.3(3) . . ?
C45 C44 H44 120.9 . . ?
C42 C44 H44 120.9 . . ?
C44 C45 C47 120.8(3) . . ?
C44 C45 C46 118.9(3) . . ?
C47 C45 C46 120.3(3) . . ?
F6A C46 F4B 76.7(9) . . ?
F6A C46 F4D 95.4(10) . . ?
F4B C46 F4D 119.2(5) . . ?
F6A C46 F4C 54.3(10) . . ?
F4B C46 F4C 117.7(6) . . ?
F4D C46 F4C 45.4(6) . . ?
F6A C46 F5A 105.9(9) . . ?
F4D C46 F5A 104.3(5) . . ?
F4C C46 F5A 129.1(6) . . ?
F4B C46 F5B 106.2(5) . . ?
F4D C46 F5B 77.2(5) . . ?
F5A C46 F5B 133.2(5) . . ?
F6A C46 F4A 121.3(9) . . ?
F4B C46 F4A 109.5(5) . . ?
F4C C46 F4A 74.3(7) . . ?
F5A C46 F4A 84.1(4) . . ?
F5B C46 F4A 106.1(5) . . ?
F4B C46 F5C 49.4(6) . . ?
F4D C46 F5C 124.8(7) . . ?
F4C C46 F5C 88.3(8) . . ?
F5A C46 F5C 81.0(6) . . ?
F5B C46 F5C 62.6(6) . . ?
F4A C46 F5C 141.8(6) . . ?
F6A C46 C45 119.5(9) . . ?
F4B C46 C45 117.8(4) . . ?
F4D C46 C45 118.0(4) . . ?
F4C C46 C45 118.9(6) . . ?
F5A C46 C45 111.5(4) . . ?
F5B C46 C45 108.0(4) . . ?
F4A C46 C45 108.5(4) . . ?
F5C C46 C45 109.7(6) . . ?
F4B C46 F5D 80.2(9) . . ?
F4D C46 F5D 110.0(9) . . ?
F4C C46 F5D 65.5(10) . . ?
F5A C46 F5D 111.7(9) . . ?
F4A C46 F5D 137.9(9) . . ?
C45 C46 F5D 101.5(8) . . ?
C45 C47 C40 122.0(3) . . ?
C45 C47 H47 119.0 . . ?
C40 C47 H47 119.0 . . ?
C57 C50 C51 115.3(3) . . ?
C57 C50 B1 121.8(3) . . ?
C51 C50 B1 122.4(3) . . ?
C52 C51 C50 122.5(3) . . ?
C52 C51 H51 118.7 . . ?
C50 C51 H51 118.7 . . ?
C54 C52 C51 120.6(3) . . ?
C54 C52 C53 119.1(3) . . ?
C51 C52 C53 120.2(3) . . ?
F7 C53 F8 106.3(3) . . ?
F7 C53 F9 107.1(3) . . ?
F8 C53 F9 105.1(3) . . ?
F7 C53 C52 113.0(3) . . ?
F8 C53 C52 112.8(3) . . ?
F9 C53 C52 112.1(3) . . ?
C55 C54 C52 117.7(3) . . ?
C55 C54 H54 121.1 . . ?
C52 C54 H54 121.1 . . ?
C54 C55 C57 121.5(3) . . ?
C54 C55 C56 119.8(3) . . ?
C57 C55 C56 118.7(3) . . ?
F12A C56 F9C 99.2(5) . . ?
F12A C56 F11 116.6(5) . . ?
F9C C56 F11 100.4(4) . . ?
F9C C56 F12B 115.0(4) . . ?
F11 C56 F12B 100.6(3) . . ?
F12A C56 F10B 82.1(5) . . ?
F11 C56 F10B 118.2(4) . . ?
F12B C56 F10B 100.2(4) . . ?
F12A C56 F10A 117.4(11) . . ?
F11 C56 F10A 87.8(10) . . ?
F12B C56 F10A 131.7(11) . . ?
F12A C56 C55 112.5(4) . . ?
F9C C56 C55 114.1(3) . . ?
F11 C56 C55 112.8(3) . . ?
F12B C56 C55 112.5(3) . . ?
F10B C56 C55 111.3(4) . . ?
F10A C56 C55 107.3(10) . . ?
C55 C57 C50 122.3(3) . . ?
C55 C57 H57 118.9 . . ?
C50 C57 H57 118.9 . . ?
C61 C60 C67 115.5(3) . . ?
C61 C60 B1 124.0(3) . . ?
C67 C60 B1 120.1(3) . . ?
C62 C61 C60 122.2(3) . . ?
C62 C61 H61 118.9 . . ?
C60 C61 H61 118.9 . . ?
C61 C62 C64 121.3(3) . . ?
C61 C62 C63 120.6(3) . . ?
C64 C62 C63 118.1(3) . . ?
F14E C63 F14B 108.6(13) . . ?
F14E C63 F14A 75.2(14) . . ?
F14B C63 F14A 47.0(7) . . ?
F14E C63 F13E 118.9(11) . . ?
F14B C63 F13E 49.1(8) . . ?
F14A C63 F13E 94.1(8) . . ?
F14E C63 F13A 48.7(12) . . ?
F14B C63 F13A 122.9(7) . . ?
F14A C63 F13A 118.0(7) . . ?
F13E C63 F13A 92.2(7) . . ?
F14E C63 F14C 123.3(11) . . ?
F14A C63 F14C 75.6(6) . . ?
F13A C63 F14C 111.4(6) . . ?
F14E C63 F13D 50.1(12) . . ?
F14B C63 F13D 75.0(10) . . ?
F13E C63 F13D 117.6(8) . . ?
F13A C63 F13D 98.0(7) . . ?
F14C C63 F13D 102.6(7) . . ?
F14B C63 F15B 129.4(7) . . ?
F14A C63 F15B 106.2(6) . . ?
F13E C63 F15B 111.5(6) . . ?
F14C C63 F15B 128.0(5) . . ?
F13D C63 F15B 81.3(7) . . ?
F14E C63 C62 124.4(11) . . ?
F14B C63 C62 118.7(7) . . ?
F14A C63 C62 117.9(6) . . ?
F13E C63 C62 113.9(5) . . ?
F13A C63 C62 115.0(4) . . ?
F14C C63 C62 112.2(4) . . ?
F13D C63 C62 116.3(7) . . ?
F15B C63 C62 111.8(3) . . ?
F14E C63 F15C 65.0(13) . . ?
F14B C63 F15C 69.4(9) . . ?
F13E C63 F15C 117.1(6) . . ?
F13A C63 F15C 113.4(5) . . ?
F14C C63 F15C 98.1(5) . . ?
F15B C63 F15C 95.7(5) . . ?
C62 C63 F15C 105.4(4) . . ?
F14E C63 F13B 111.3(13) . . ?
F14B C63 F13B 78.1(10) . . ?
F14A C63 F13B 120.8(9) . . ?
F13A C63 F13B 70.0(7) . . ?
F14C C63 F13B 51.1(7) . . ?
F13D C63 F13B 137.2(8) . . ?
F15B C63 F13B 91.1(7) . . ?
C62 C63 F13B 105.7(6) . . ?
F15C C63 F13B 142.9(7) . . ?
F14E C63 F13C 92.9(14) . . ?
F14B C63 F13C 98.6(11) . . ?
F14A C63 F13C 132.8(9) . . ?
F13E C63 F13C 51.7(8) . . ?
F13A C63 F13C 47.1(8) . . ?
F14C C63 F13C 73.8(9) . . ?
F13D C63 F13C 134.3(9) . . ?
F15B C63 F13C 68.2(8) . . ?
C62 C63 F13C 106.6(7) . . ?
F15C C63 F13C 147.8(8) . . ?
C65 C64 C62 118.1(3) . . ?
C65 C64 H64 120.9 . . ?
C62 C64 H64 120.9 . . ?
C64 C65 C67 120.7(3) . . ?
C64 C65 C66 120.3(3) . . ?
C67 C65 C66 119.0(3) . . ?
F18B C66 F16 126.7(10) . . ?
F18B C66 F17 80.0(10) . . ?
F16 C66 F17 103.5(4) . . ?
F16 C66 F18A 102.2(4) . . ?
F17 C66 F18A 111.6(4) . . ?
F18B C66 C65 113.4(10) . . ?
F16 C66 C65 113.6(3) . . ?
F17 C66 C65 112.7(3) . . ?
F18A C66 C65 112.5(3) . . ?
C65 C67 C60 122.2(3) . . ?
C65 C67 H67 118.9 . . ?
C60 C67 H67 118.9 . . ?
C77 C70 C71 115.3(3) . . ?
C77 C70 B1 123.1(3) . . ?
C71 C70 B1 121.5(3) . . ?
C72 C71 C70 122.6(3) . . ?
C72 C71 H71 118.7 . . ?
C70 C71 H71 118.7 . . ?
C74 C72 C71 120.7(3) . . ?
C74 C72 C73 119.9(3) . . ?
C71 C72 C73 119.4(3) . . ?
F19C C73 F19A 77.3(10) . . ?
F19C C73 F21C 100.3(9) . . ?
F19A C73 F21C 131.0(9) . . ?
F19C C73 F19B 125.0(7) . . ?
F19A C73 F19B 65.1(10) . . ?
F21C C73 F19B 78.6(6) . . ?
F19C C73 F21A 48.6(7) . . ?
F19A C73 F21A 119.5(9) . . ?
F21C C73 F21A 55.1(6) . . ?
F19B C73 F21A 121.8(5) . . ?
F19C C73 F20B 73.5(8) . . ?
F19A C73 F20B 132.9(7) . . ?
F19B C73 F20B 104.1(6) . . ?
F19C C73 F20A 132.0(7) . . ?
F19A C73 F20A 98.3(10) . . ?
F21C C73 F20A 47.3(6) . . ?
F21A C73 F20A 99.9(6) . . ?
F20B C73 F20A 76.1(6) . . ?
F19C C73 F19D 52.0(8) . . ?
F21C C73 F19D 137.1(7) . . ?
F19B C73 F19D 92.0(8) . . ?
F21A C73 F19D 99.3(8) . . ?
F20B C73 F19D 121.1(8) . . ?
F20A C73 F19D 123.2(8) . . ?
F19A C73 F21B 52.0(9) . . ?
F21C C73 F21B 123.9(7) . . ?
F19B C73 F21B 111.6(5) . . ?
F21A C73 F21B 76.0(5) . . ?
F20B C73 F21B 100.1(6) . . ?
F20A C73 F21B 135.8(5) . . ?
F19C C73 F20C 112.1(8) . . ?
F21C C73 F20C 103.2(7) . . ?
F21A C73 F20C 133.8(5) . . ?
F20B C73 F20C 124.9(6) . . ?
F20A C73 F20C 59.9(5) . . ?
F19D C73 F20C 68.4(7) . . ?
F21B C73 F20C 91.0(5) . . ?
F19C C73 C72 115.5(6) . . ?
F19A C73 C72 112.4(6) . . ?
F21C C73 C72 112.4(5) . . ?
F19B C73 C72 115.3(4) . . ?
F21A C73 C72 114.0(4) . . ?
F20B C73 C72 113.2(4) . . ?
F20A C73 C72 110.3(5) . . ?
F19D C73 C72 109.4(5) . . ?
F21B C73 C72 111.4(3) . . ?
F20C C73 C72 112.1(4) . . ?
C72 C74 C75 118.1(3) . . ?
C72 C74 H74 121.0 . . ?
C75 C74 H74 121.0 . . ?
C74 C75 C77 120.6(3) . . ?
C74 C75 C76 119.0(3) . . ?
C77 C75 C76 120.3(3) . . ?
F22B C76 F23B 94.8(12) . . ?
F23B C76 F22A 114.3(4) . . ?
F22B C76 F22C 97.1(12) . . ?
F23B C76 F22C 119.3(6) . . ?
F22A C76 F22C 77.6(6) . . ?
F22B C76 F24B 118.3(12) . . ?
F23B C76 F24B 100.4(5) . . ?
F22A C76 F24B 101.8(5) . . ?
F22B C76 F23A 130.5(13) . . ?
F23B C76 F23A 73.4(6) . . ?
F22A C76 F23A 122.9(6) . . ?
F22C C76 F23A 54.3(6) . . ?
F22B C76 F24A 74.5(11) . . ?
F22A C76 F24A 96.5(4) . . ?
F22C C76 F24A 135.7(6) . . ?
F24B C76 F24A 123.1(5) . . ?
F23A C76 F24A 98.1(6) . . ?
F22B C76 C75 115.9(12) . . ?
F23B C76 C75 115.8(4) . . ?
F22A C76 C75 112.7(4) . . ?
F22C C76 C75 111.4(5) . . ?
F24B C76 C75 110.0(4) . . ?
F23A C76 C75 112.4(5) . . ?
F24A C76 C75 111.3(4) . . ?
F22B C76 F23C 126.5(15) . . ?
F22A C76 F23C 135.2(9) . . ?
F22C C76 F23C 86.1(10) . . ?
F24B C76 F23C 61.9(9) . . ?
F24A C76 F23C 67.2(10) . . ?
C75 C76 F23C 112.1(8) . . ?
C75 C77 C70 122.6(3) . . ?
C75 C77 H77 118.7 . . ?
C70 C77 H77 118.7 . . ?
C82 C81 H81A 109.5 . . ?
C82 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C82 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
O83 C82 C81 112.5(4) . . ?
O83 C82 H82A 109.1 . . ?
C81 C82 H82A 109.1 . . ?
O83 C82 H82B 109.1 . . ?
C81 C82 H82B 109.1 . . ?
H82A C82 H82B 107.8 . . ?
C82 O83 C84 115.0(4) . . ?
O83 C84 C85 118.4(5) . . ?
O83 C84 H84A 107.7 . . ?
C85 C84 H84A 107.7 . . ?
O83 C84 H84B 107.7 . . ?
C85 C84 H84B 107.7 . . ?
H84A C84 H84B 107.1 . . ?
C84 C85 H85A 109.5 . . ?
C84 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C84 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 C1 2.064(3) . ?
Pd1 N11 2.122(2) . ?
Pd1 P2 2.3161(10) . ?
Pd1 P3 2.3186(10) . ?
P2 C21 1.847(3) . ?
P2 C23 1.875(4) . ?
P2 C22 1.887(4) . ?
P3 C31 1.851(3) . ?
P3 C33 1.876(4) . ?
P3 C32 1.880(3) . ?
N11 C12 1.356(4) . ?
N11 C16 1.359(4) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C12 C13 1.392(4) . ?
C12 C21 1.508(5) . ?
C13 C14 1.382(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.385(5) . ?
C14 H14 0.9500 . ?
C15 C16 1.390(4) . ?
C15 H15 0.9500 . ?
C16 C31 1.509(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 C26 1.534(5) . ?
C22 C25 1.534(5) . ?
C22 C24 1.540(5) . ?
C23 C29 1.540(5) . ?
C23 C28 1.545(6) . ?
C23 C27 1.548(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
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 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C36 1.531(5) . ?
C32 C35 1.540(5) . ?
C32 C34 1.543(5) . ?
C33 C37 1.536(5) . ?
C33 C39 1.544(5) . ?
C33 C38 1.550(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
B1 C40 1.645(4) . ?
B1 C70 1.649(5) . ?
B1 C50 1.651(5) . ?
B1 C60 1.658(4) . ?
C40 C47 1.402(4) . ?
C40 C41 1.404(4) . ?
C41 C42 1.395(4) . ?
C41 H41 0.9500 . ?
C42 C44 1.388(5) . ?
C42 C43 1.500(5) . ?
C43 F1 1.319(4) . ?
C43 F2 1.331(5) . ?
C43 F3 1.355(5) . ?
C44 C45 1.384(5) . ?
C44 H44 0.9500 . ?
C45 C47 1.397(4) . ?
C45 C46 1.498(5) . ?
C46 F6A 1.181(15) . ?
C46 F4B 1.241(6) . ?
C46 F4D 1.251(7) . ?
C46 F4C 1.257(11) . ?
C46 F5A 1.427(7) . ?
C46 F5B 1.437(9) . ?
C46 F4A 1.452(7) . ?
C46 F5C 1.484(13) . ?
C46 F5D 1.65(2) . ?
C47 H47 0.9500 . ?
C50 C57 1.406(4) . ?
C50 C51 1.409(4) . ?
C51 C52 1.401(5) . ?
C51 H51 0.9500 . ?
C52 C54 1.399(4) . ?
C52 C53 1.499(5) . ?
C53 F7 1.337(4) . ?
C53 F8 1.340(4) . ?
C53 F9 1.340(4) . ?
C54 C55 1.385(5) . ?
C54 H54 0.9500 . ?
C55 C57 1.397(5) . ?
C55 C56 1.504(4) . ?
C56 F12A 1.315(8) . ?
C56 F9C 1.331(6) . ?
C56 F11 1.347(4) . ?
C56 F12B 1.369(5) . ?
C56 F10B 1.390(8) . ?
C56 F10A 1.45(2) . ?
C57 H57 0.9500 . ?
C60 C61 1.407(4) . ?
C60 C67 1.409(4) . ?
C61 C62 1.390(4) . ?
C61 H61 0.9500 . ?
C62 C64 1.392(5) . ?
C62 C63 1.500(5) . ?
C63 F14E 1.15(2) . ?
C63 F14B 1.274(13) . ?
C63 F14A 1.278(11) . ?
C63 F13E 1.282(9) . ?
C63 F13A 1.305(8) . ?
C63 F14C 1.340(7) . ?
C63 F13D 1.344(13) . ?
C63 F15B 1.351(6) . ?
C63 F15C 1.522(8) . ?
C63 F13B 1.586(16) . ?
C63 F13C 1.69(2) . ?
C64 C65 1.382(5) . ?
C64 H64 0.9500 . ?
C65 C67 1.407(4) . ?
C65 C66 1.496(5) . ?
C66 F18B 1.27(2) . ?
C66 F16 1.320(5) . ?
C66 F17 1.329(5) . ?
C66 F18A 1.346(5) . ?
C67 H67 0.9500 . ?
C70 C77 1.399(5) . ?
C70 C71 1.404(4) . ?
C71 C72 1.397(5) . ?
C71 H71 0.9500 . ?
C72 C74 1.386(5) . ?
C72 C73 1.502(5) . ?
C73 F19C 1.294(13) . ?
C73 F19A 1.309(14) . ?
C73 F21C 1.321(10) . ?
C73 F19B 1.323(7) . ?
C73 F21A 1.331(8) . ?
C73 F20B 1.373(8) . ?
C73 F20A 1.381(9) . ?
C73 F19D 1.395(11) . ?
C73 F21B 1.398(7) . ?
C73 F20C 1.398(8) . ?
C74 C75 1.394(5) . ?
C74 H74 0.9500 . ?
C75 C77 1.396(5) . ?
C75 C76 1.500(5) . ?
C76 F22B 1.27(3) . ?
C76 F23B 1.272(6) . ?
C76 F22A 1.341(5) . ?
C76 F22C 1.358(10) . ?
C76 F24B 1.365(7) . ?
C76 F23A 1.392(9) . ?
C76 F24A 1.409(7) . ?
C76 F23C 1.52(2) . ?
C77 H77 0.9500 . ?
C81 C82 1.478(7) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 O83 1.377(6) . ?
C82 H82A 0.9900 . ?
C82 H82B 0.9900 . ?
O83 C84 1.432(6) . ?
C84 C85 1.439(8) . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1 Pd1 P2 C21 158.55(17) . . . . ?
N11 Pd1 P2 C21 -20.57(14) . . . . ?
P3 Pd1 P2 C21 -26.9(2) . . . . ?
C1 Pd1 P2 C23 47.9(2) . . . . ?
N11 Pd1 P2 C23 -131.26(17) . . . . ?
P3 Pd1 P2 C23 -137.60(19) . . . . ?
C1 Pd1 P2 C22 -91.20(17) . . . . ?
N11 Pd1 P2 C22 89.68(14) . . . . ?
P3 Pd1 P2 C22 83.34(19) . . . . ?
C1 Pd1 P3 C31 160.29(17) . . . . ?
N11 Pd1 P3 C31 -20.59(14) . . . . ?
P2 Pd1 P3 C31 -14.3(2) . . . . ?
C1 Pd1 P3 C33 49.94(18) . . . . ?
N11 Pd1 P3 C33 -130.95(15) . . . . ?
P2 Pd1 P3 C33 -124.61(18) . . . . ?
C1 Pd1 P3 C32 -89.66(17) . . . . ?
N11 Pd1 P3 C32 89.46(14) . . . . ?
P2 Pd1 P3 C32 95.80(18) . . . . ?
P2 Pd1 N11 C12 16.6(2) . . . . ?
P3 Pd1 N11 C12 -164.9(2) . . . . ?
P2 Pd1 N11 C16 -166.7(2) . . . . ?
P3 Pd1 N11 C16 11.8(2) . . . . ?
C16 N11 C12 C13 -1.2(5) . . . . ?
Pd1 N11 C12 C13 175.6(2) . . . . ?
C16 N11 C12 C21 -179.4(3) . . . . ?
Pd1 N11 C12 C21 -2.6(4) . . . . ?
N11 C12 C13 C14 0.0(5) . . . . ?
C21 C12 C13 C14 178.2(3) . . . . ?
C12 C13 C14 C15 0.5(5) . . . . ?
C13 C14 C15 C16 0.2(5) . . . . ?
C12 N11 C16 C15 1.9(5) . . . . ?
Pd1 N11 C16 C15 -174.9(2) . . . . ?
C12 N11 C16 C31 -176.9(3) . . . . ?
Pd1 N11 C16 C31 6.3(4) . . . . ?
C14 C15 C16 N11 -1.4(5) . . . . ?
C14 C15 C16 C31 177.4(3) . . . . ?
N11 C12 C21 P2 -18.3(4) . . . . ?
C13 C12 C21 P2 163.5(3) . . . . ?
C23 P2 C21 C12 152.8(2) . . . . ?
C22 P2 C21 C12 -88.9(3) . . . . ?
Pd1 P2 C21 C12 26.4(2) . . . . ?
C21 P2 C22 C26 167.6(3) . . . . ?
C23 P2 C22 C26 -81.5(3) . . . . ?
Pd1 P2 C22 C26 61.8(3) . . . . ?
C21 P2 C22 C25 51.8(3) . . . . ?
C23 P2 C22 C25 162.7(2) . . . . ?
Pd1 P2 C22 C25 -54.0(3) . . . . ?
C21 P2 C22 C24 -68.5(3) . . . . ?
C23 P2 C22 C24 42.5(3) . . . . ?
Pd1 P2 C22 C24 -174.2(2) . . . . ?
C21 P2 C23 C29 164.3(3) . . . . ?
C22 P2 C23 C29 51.5(3) . . . . ?
Pd1 P2 C23 C29 -87.1(3) . . . . ?
C21 P2 C23 C28 40.7(3) . . . . ?
C22 P2 C23 C28 -72.1(3) . . . . ?
Pd1 P2 C23 C28 149.4(2) . . . . ?
C21 P2 C23 C27 -78.3(3) . . . . ?
C22 P2 C23 C27 168.9(3) . . . . ?
Pd1 P2 C23 C27 30.3(3) . . . . ?
N11 C16 C31 P3 -26.7(4) . . . . ?
C15 C16 C31 P3 154.5(3) . . . . ?
C33 P3 C31 C16 154.7(2) . . . . ?
C32 P3 C31 C16 -86.5(3) . . . . ?
Pd1 P3 C31 C16 30.5(2) . . . . ?
C31 P3 C32 C36 167.8(2) . . . . ?
C33 P3 C32 C36 -80.8(3) . . . . ?
Pd1 P3 C32 C36 61.8(3) . . . . ?
C31 P3 C32 C35 51.1(3) . . . . ?
C33 P3 C32 C35 162.5(2) . . . . ?
Pd1 P3 C32 C35 -54.9(3) . . . . ?
C31 P3 C32 C34 -69.6(3) . . . . ?
C33 P3 C32 C34 41.9(3) . . . . ?
Pd1 P3 C32 C34 -175.5(2) . . . . ?
C31 P3 C33 C37 42.6(3) . . . . ?
C32 P3 C33 C37 -69.9(3) . . . . ?
Pd1 P3 C33 C37 150.4(2) . . . . ?
C31 P3 C33 C39 165.9(3) . . . . ?
C32 P3 C33 C39 53.4(3) . . . . ?
Pd1 P3 C33 C39 -86.3(3) . . . . ?
C31 P3 C33 C38 -76.2(3) . . . . ?
C32 P3 C33 C38 171.3(2) . . . . ?
Pd1 P3 C33 C38 31.6(3) . . . . ?
C70 B1 C40 C47 88.3(3) . . . . ?
C50 B1 C40 C47 -149.3(3) . . . . ?
C60 B1 C40 C47 -34.7(4) . . . . ?
C70 B1 C40 C41 -87.3(3) . . . . ?
C50 B1 C40 C41 35.1(4) . . . . ?
C60 B1 C40 C41 149.8(3) . . . . ?
C47 C40 C41 C42 2.0(5) . . . . ?
B1 C40 C41 C42 177.8(3) . . . . ?
C40 C41 C42 C44 -1.7(5) . . . . ?
C40 C41 C42 C43 178.3(3) . . . . ?
C44 C42 C43 F1 9.4(5) . . . . ?
C41 C42 C43 F1 -170.6(3) . . . . ?
C44 C42 C43 F2 -115.7(4) . . . . ?
C41 C42 C43 F2 64.2(5) . . . . ?
C44 C42 C43 F3 127.7(3) . . . . ?
C41 C42 C43 F3 -52.3(4) . . . . ?
C41 C42 C44 C45 0.3(5) . . . . ?
C43 C42 C44 C45 -179.7(3) . . . . ?
C42 C44 C45 C47 0.5(5) . . . . ?
C42 C44 C45 C46 -179.9(4) . . . . ?
C44 C45 C46 F6A -92.3(11) . . . . ?
C47 C45 C46 F6A 87.3(11) . . . . ?
C44 C45 C46 F4B 177.7(5) . . . . ?
C47 C45 C46 F4B -2.7(7) . . . . ?
C44 C45 C46 F4D 22.8(8) . . . . ?
C47 C45 C46 F4D -157.6(6) . . . . ?
C44 C45 C46 F4C -29.3(9) . . . . ?
C47 C45 C46 F4C 150.3(8) . . . . ?
C44 C45 C46 F5A 143.5(4) . . . . ?
C47 C45 C46 F5A -36.9(6) . . . . ?
C44 C45 C46 F5B -62.1(6) . . . . ?
C47 C45 C46 F5B 117.6(5) . . . . ?
C44 C45 C46 F4A 52.6(5) . . . . ?
C47 C45 C46 F4A -127.8(4) . . . . ?
C44 C45 C46 F5C -128.6(7) . . . . ?
C47 C45 C46 F5C 51.0(8) . . . . ?
C44 C45 C46 F5D -97.4(9) . . . . ?
C47 C45 C46 F5D 82.2(9) . . . . ?
C44 C45 C47 C40 0.0(5) . . . . ?
C46 C45 C47 C40 -179.6(4) . . . . ?
C41 C40 C47 C45 -1.2(5) . . . . ?
B1 C40 C47 C45 -177.0(3) . . . . ?
C40 B1 C50 C57 -155.1(3) . . . . ?
C70 B1 C50 C57 -36.3(4) . . . . ?
C60 B1 C50 C57 85.3(3) . . . . ?
C40 B1 C50 C51 33.1(4) . . . . ?
C70 B1 C50 C51 151.9(3) . . . . ?
C60 B1 C50 C51 -86.5(3) . . . . ?
C57 C50 C51 C52 0.3(4) . . . . ?
B1 C50 C51 C52 172.6(3) . . . . ?
C50 C51 C52 C54 -0.3(5) . . . . ?
C50 C51 C52 C53 -176.4(3) . . . . ?
C54 C52 C53 F7 28.7(4) . . . . ?
C51 C52 C53 F7 -155.1(3) . . . . ?
C54 C52 C53 F8 149.3(3) . . . . ?
C51 C52 C53 F8 -34.6(4) . . . . ?
C54 C52 C53 F9 -92.4(4) . . . . ?
C51 C52 C53 F9 83.8(4) . . . . ?
C51 C52 C54 C55 0.1(4) . . . . ?
C53 C52 C54 C55 176.3(3) . . . . ?
C52 C54 C55 C57 0.0(4) . . . . ?
C52 C54 C55 C56 177.5(3) . . . . ?
C54 C55 C56 F12A -90.8(5) . . . . ?
C57 C55 C56 F12A 86.7(5) . . . . ?
C54 C55 C56 F9C 21.1(5) . . . . ?
C57 C55 C56 F9C -161.3(4) . . . . ?
C54 C55 C56 F11 134.8(3) . . . . ?
C57 C55 C56 F11 -47.7(4) . . . . ?
C54 C55 C56 F12B -112.2(4) . . . . ?
C57 C55 C56 F12B 65.3(4) . . . . ?
C54 C55 C56 F10B -0.7(5) . . . . ?
C57 C55 C56 F10B 176.9(4) . . . . ?
C54 C55 C56 F10A 39.8(11) . . . . ?
C57 C55 C56 F10A -142.7(11) . . . . ?
C54 C55 C57 C50 0.0(5) . . . . ?
C56 C55 C57 C50 -177.5(3) . . . . ?
C51 C50 C57 C55 -0.2(4) . . . . ?
B1 C50 C57 C55 -172.5(3) . . . . ?
C40 B1 C60 C61 144.0(3) . . . . ?
C70 B1 C60 C61 25.3(4) . . . . ?
C50 B1 C60 C61 -95.7(3) . . . . ?
C40 B1 C60 C67 -43.8(4) . . . . ?
C70 B1 C60 C67 -162.5(3) . . . . ?
C50 B1 C60 C67 76.5(3) . . . . ?
C67 C60 C61 C62 0.0(5) . . . . ?
B1 C60 C61 C62 172.5(3) . . . . ?
C60 C61 C62 C64 -0.7(5) . . . . ?
C60 C61 C62 C63 178.7(3) . . . . ?
C61 C62 C63 F14E 71.2(16) . . . . ?
C64 C62 C63 F14E -109.3(16) . . . . ?
C61 C62 C63 F14B -144.2(10) . . . . ?
C64 C62 C63 F14B 35.3(11) . . . . ?
C61 C62 C63 F14A 162.0(7) . . . . ?
C64 C62 C63 F14A -18.6(9) . . . . ?
C61 C62 C63 F13E -89.2(7) . . . . ?
C64 C62 C63 F13E 90.3(7) . . . . ?
C61 C62 C63 F13A 15.5(7) . . . . ?
C64 C62 C63 F13A -165.0(5) . . . . ?
C61 C62 C63 F14C -113.1(6) . . . . ?
C64 C62 C63 F14C 66.3(6) . . . . ?
C61 C62 C63 F13D 129.2(7) . . . . ?
C64 C62 C63 F13D -51.3(8) . . . . ?
C61 C62 C63 F15B 38.4(6) . . . . ?
C64 C62 C63 F15B -142.2(4) . . . . ?
C61 C62 C63 F15C 141.2(4) . . . . ?
C64 C62 C63 F15C -39.4(5) . . . . ?
C61 C62 C63 F13B -59.3(8) . . . . ?
C64 C62 C63 F13B 120.1(8) . . . . ?
C61 C62 C63 F13C -34.3(9) . . . . ?
C64 C62 C63 F13C 145.2(9) . . . . ?
C61 C62 C64 C65 0.8(5) . . . . ?
C63 C62 C64 C65 -178.7(3) . . . . ?
C62 C64 C65 C67 -0.1(5) . . . . ?
C62 C64 C65 C66 -178.1(3) . . . . ?
C64 C65 C66 F18B 15.1(11) . . . . ?
C67 C65 C66 F18B -163.0(10) . . . . ?
C64 C65 C66 F16 -139.1(4) . . . . ?
C67 C65 C66 F16 42.9(5) . . . . ?
C64 C65 C66 F17 103.7(4) . . . . ?
C67 C65 C66 F17 -74.4(5) . . . . ?
C64 C65 C66 F18A -23.5(6) . . . . ?
C67 C65 C66 F18A 158.4(5) . . . . ?
C64 C65 C67 C60 -0.6(5) . . . . ?
C66 C65 C67 C60 177.4(3) . . . . ?
C61 C60 C67 C65 0.7(5) . . . . ?
B1 C60 C67 C65 -172.1(3) . . . . ?
C40 B1 C70 C77 -84.3(3) . . . . ?
C50 B1 C70 C77 153.1(3) . . . . ?
C60 B1 C70 C77 37.5(4) . . . . ?
C40 B1 C70 C71 91.9(3) . . . . ?
C50 B1 C70 C71 -30.7(4) . . . . ?
C60 B1 C70 C71 -146.3(3) . . . . ?
C77 C70 C71 C72 -2.3(4) . . . . ?
B1 C70 C71 C72 -178.8(3) . . . . ?
C70 C71 C72 C74 1.0(5) . . . . ?
C70 C71 C72 C73 -176.8(3) . . . . ?
C74 C72 C73 F19C -155.3(9) . . . . ?
C71 C72 C73 F19C 22.6(10) . . . . ?
C74 C72 C73 F19A -69.1(12) . . . . ?
C71 C72 C73 F19A 108.7(12) . . . . ?
C74 C72 C73 F21C 90.5(8) . . . . ?
C71 C72 C73 F21C -91.7(8) . . . . ?
C74 C72 C73 F19B 2.9(6) . . . . ?
C71 C72 C73 F19B -179.2(5) . . . . ?
C74 C72 C73 F21A 150.9(5) . . . . ?
C71 C72 C73 F21A -31.3(6) . . . . ?
C74 C72 C73 F20B 122.6(7) . . . . ?
C71 C72 C73 F20B -59.5(7) . . . . ?
C74 C72 C73 F20A 39.5(6) . . . . ?
C71 C72 C73 F20A -142.7(6) . . . . ?
C74 C72 C73 F19D -99.0(9) . . . . ?
C71 C72 C73 F19D 78.8(9) . . . . ?
C74 C72 C73 F21B -125.5(6) . . . . ?
C71 C72 C73 F21B 52.3(6) . . . . ?
C74 C72 C73 F20C -25.2(7) . . . . ?
C71 C72 C73 F20C 152.6(6) . . . . ?
C71 C72 C74 C75 0.6(5) . . . . ?
C73 C72 C74 C75 178.4(3) . . . . ?
C72 C74 C75 C77 -0.6(5) . . . . ?
C72 C74 C75 C76 -177.8(3) . . . . ?
C74 C75 C76 F22B -55.5(12) . . . . ?
C77 C75 C76 F22B 127.2(12) . . . . ?
C74 C75 C76 F23B -165.2(4) . . . . ?
C77 C75 C76 F23B 17.5(6) . . . . ?
C74 C75 C76 F22A -30.9(5) . . . . ?
C77 C75 C76 F22A 151.8(4) . . . . ?
C74 C75 C76 F22C 54.1(7) . . . . ?
C77 C75 C76 F22C -123.1(6) . . . . ?
C74 C75 C76 F24B 81.9(6) . . . . ?
C77 C75 C76 F24B -95.3(6) . . . . ?
C74 C75 C76 F23A 113.0(7) . . . . ?
C77 C75 C76 F23A -64.2(7) . . . . ?
C74 C75 C76 F24A -138.1(4) . . . . ?
C77 C75 C76 F24A 44.7(5) . . . . ?
C74 C75 C76 F23C 148.8(11) . . . . ?
C77 C75 C76 F23C -28.5(11) . . . . ?
C74 C75 C77 C70 -0.9(5) . . . . ?
C76 C75 C77 C70 176.3(3) . . . . ?
C71 C70 C77 C75 2.3(4) . . . . ?
B1 C70 C77 C75 178.7(3) . . . . ?
C81 C82 O83 C84 168.2(5) . . . . ?
C82 O83 C84 C85 59.9(8) . . . . ?
