#------------------------------------------------------------------------------
#$Date: 2021-09-03 00:58:33 +0300 (Fri, 03 Sep 2021) $
#$Revision: 268367 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/89/7128933.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_7128933
loop_
_publ_author_name
'Rivada Wheelaghan, Orestes'
'Deolka, Shubham'
'Govindarajan, Ramadoss'
'Khaskin, Eugene'
'Fayzullin, Robert R.'
'Pal, Shrinwantu'
'Khusnutdinova, Julia R.'
_publ_section_title
;
 Construction of modular Pd/Cu multimetallic chains via ligand- and
 anion-controlled metal-metal interactions
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC04212B
_journal_year                    2021
_chemical_formula_moiety
'C56 H56 Cu2 N6 O2 P2 Pd2 2+, 2(C32 H12 B F24 1-)'
_chemical_formula_sum            'C120 H80 B2 Cu2 F48 N6 O2 P2 Pd2'
_chemical_formula_weight         2973.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-05-08 deposited with the CCDC.	2021-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.8270(9)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.34121(11)
_cell_length_b                   20.0511(2)
_cell_length_c                   28.2805(3)
_cell_measurement_reflns_used    134650
_cell_measurement_temperature    94(2)
_cell_measurement_theta_max      32.4660
_cell_measurement_theta_min      2.5110
_cell_volume                     5861.06(11)
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics
;
WinGX (Farrugia, 2012); Olex2 (Dolomanov et al., 2009);
ORTEP-3 (Farrugia, 2012); PLATON (Spek, 2009)
;
_computing_publication_material
;
WinGX (Farrugia, 2012); Olex2 (Dolomanov et al., 2009);
ORTEP-3 (Farrugia, 2012); PLATON (Spek, 2009); enCIFer (Allen, 2004)
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT-2018/2 (Sheldrick, 2015)'
_diffrn_ambient_temperature      94(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'XtaLAB Pro: Kappa dual offset/far'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0568
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            410107
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.000
_diffrn_reflns_theta_min         2.119
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.819
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.484
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015).
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model. Empirical absorption correction using
spherical harmonics, frame scaling and detector area scaling,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.685
_exptl_crystal_description       plank
_exptl_crystal_F_000             2960
_exptl_crystal_recrystallization_method
'layering in a DCM/pentane system at -30 °C'
_exptl_crystal_size_max          0.221
_exptl_crystal_size_mid          0.176
_exptl_crystal_size_min          0.062
_refine_diff_density_max         1.026
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     889
_refine_ls_number_reflns         18640
_refine_ls_number_restraints     156
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0350
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0440P)²+4.3960P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0805
_refine_ls_wR_factor_ref         0.0826
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16870
_reflns_number_total             18640
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc04212b2.cif
_cod_data_source_block           jk472
_cod_original_cell_volume        5861.05(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7128933
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.840
_shelx_estimated_absorpt_t_max   0.951
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.34190(2) 0.67556(2) 0.47249(2) 0.01380(3) Uani 1 1 d . . . . .
Cu1 Cu 0.46789(2) 0.55787(2) 0.48657(2) 0.01514(4) Uani 1 1 d . . . . .
P1 P 0.43563(3) 0.75331(2) 0.42803(2) 0.01598(7) Uani 1 1 d . . . . .
O1 O 0.59577(11) 0.48656(5) 0.56677(4) 0.0205(2) Uani 1 1 d . . . . .
N10 N 0.22282(12) 0.62989(6) 0.52310(4) 0.0179(2) Uani 1 1 d . . . . .
N11 N 0.50295(12) 0.70234(6) 0.51881(4) 0.0160(2) Uani 1 1 d . . . . .
N12 N 0.54640(11) 0.59327(6) 0.54266(4) 0.0147(2) Uani 1 1 d . . . . .
C11 C 0.48109(15) 0.80853(7) 0.47813(6) 0.0212(3) Uani 1 1 d . . . . .
H11A H 0.546571 0.841215 0.468151 0.025 Uiso 1 1 calc R U . . .
H11B H 0.404116 0.833423 0.488302 0.025 Uiso 1 1 calc R U . . .
C12 C 0.53546(14) 0.76735(7) 0.51880(5) 0.0190(3) Uani 1 1 d . . . . .
C13 C 0.61880(16) 0.79493(8) 0.55327(6) 0.0245(3) Uani 1 1 d . . . . .
H13 H 0.639673 0.841055 0.552630 0.029 Uiso 1 1 calc R U . . .
C14 C 0.67036(16) 0.75414(8) 0.58829(6) 0.0242(3) Uani 1 1 d . . . . .
H14 H 0.722102 0.772611 0.613371 0.029 Uiso 1 1 calc R U . . .
C15 C 0.64640(14) 0.68551(7) 0.58683(5) 0.0194(3) Uani 1 1 d . . . . .
C16 C 0.70345(15) 0.63877(8) 0.61934(5) 0.0213(3) Uani 1 1 d . . . . .
H16 H 0.756939 0.653950 0.645073 0.026 Uiso 1 1 calc R U . . .
C17 C 0.68109(14) 0.57285(8) 0.61339(5) 0.0203(3) Uani 1 1 d . . . . .
H17 H 0.716100 0.541821 0.635719 0.024 Uiso 1 1 calc R U . . .
C18 C 0.60430(13) 0.54939(7) 0.57327(5) 0.0167(2) Uani 1 1 d . . . . .
C19 C 0.56475(13) 0.66036(7) 0.54996(5) 0.0158(2) Uani 1 1 d . . . . .
C21 C 0.34333(14) 0.80710(7) 0.38650(5) 0.0196(3) Uani 1 1 d . . . . .
H21 H 0.329684 0.781328 0.356479 0.024 Uiso 1 1 calc R U . . .
C22 C 0.41707(17) 0.87103(8) 0.37414(7) 0.0287(3) Uani 1 1 d . . . . .
H22A H 0.434435 0.897028 0.402994 0.043 Uiso 1 1 calc R U . . .
H22B H 0.364666 0.897639 0.351666 0.043 Uiso 1 1 calc R U . . .
H22C H 0.499101 0.859175 0.359892 0.043 Uiso 1 1 calc R U . . .
C23 C 0.20943(16) 0.82425(8) 0.40460(6) 0.0251(3) Uani 1 1 d . . . . .
H23A H 0.162011 0.783013 0.410800 0.038 Uiso 1 1 calc R U . . .
H23B H 0.161505 0.850600 0.380696 0.038 Uiso 1 1 calc R U . . .
H23C H 0.219040 0.850128 0.433902 0.038 Uiso 1 1 calc R U . . .
C31 C 0.58334(15) 0.73070(8) 0.39700(6) 0.0231(3) Uani 1 1 d . . . . .
H31 H 0.604888 0.768764 0.375809 0.028 Uiso 1 1 calc R U . . .
C32 C 0.5551(2) 0.66978(10) 0.36551(7) 0.0364(4) Uani 1 1 d . . . . .
H32A H 0.534221 0.631440 0.385352 0.055 Uiso 1 1 calc R U . . .
H32B H 0.631466 0.659465 0.347190 0.055 Uiso 1 1 calc R U . . .
H32C H 0.481663 0.679516 0.343858 0.055 Uiso 1 1 calc R U . . .
C33 C 0.70063(18) 0.71872(12) 0.43037(7) 0.0383(4) Uani 1 1 d . . . . .
H33A H 0.716177 0.758416 0.449951 0.057 Uiso 1 1 calc R U . . .
H33B H 0.776975 0.709705 0.411728 0.057 Uiso 1 1 calc R U . . .
H33C H 0.683771 0.680390 0.450764 0.057 Uiso 1 1 calc R U . . .
C101 C 0.24010(15) 0.62547(8) 0.57000(5) 0.0220(3) Uani 1 1 d . . . . .
H101 H 0.320608 0.639051 0.583972 0.026 Uiso 1 1 calc R U . . .
C102 C 0.14366(16) 0.60149(9) 0.59940(6) 0.0268(3) Uani 1 1 d . . . . .
H102 H 0.158675 0.599506 0.632689 0.032 Uiso 1 1 calc R U . . .
C103 C 0.02762(16) 0.58097(8) 0.57965(6) 0.0265(3) Uani 1 1 d . . . . .
H103 H -0.037614 0.563596 0.599099 0.032 Uiso 1 1 calc R U . . .
C104 C 0.00571(15) 0.58576(7) 0.53051(6) 0.0222(3) Uani 1 1 d . . . . .
C105 C -0.11144(15) 0.56517(8) 0.50601(7) 0.0272(3) Uani 1 1 d . . . . .
H105 H -0.180596 0.547530 0.523461 0.033 Uiso 1 1 calc R U . . .
C106 C -0.12447(15) 0.57057(8) 0.45846(7) 0.0268(3) Uani 1 1 d . . . . .
H106 H -0.202590 0.556052 0.443152 0.032 Uiso 1 1 calc R U . . .
C107 C -0.02338(15) 0.59768(7) 0.43032(6) 0.0223(3) Uani 1 1 d . . . . .
C108 C -0.03363(16) 0.60308(8) 0.38076(6) 0.0270(3) Uani 1 1 d . . . . .
H108 H -0.110285 0.588968 0.364260 0.032 Uiso 1 1 calc R U . . .
C109 C 0.06775(18) 0.62889(9) 0.35623(6) 0.0281(3) Uani 1 1 d . . . . .
H109 H 0.061105 0.631108 0.322684 0.034 Uiso 1 1 calc R U . . .
C110 C 0.18144(16) 0.65214(8) 0.37982(6) 0.0236(3) Uani 1 1 d . . . . .
H110 H 0.249387 0.670178 0.361955 0.028 Uiso 1 1 calc R U . . .
C111 C 0.19523(14) 0.64900(7) 0.42868(5) 0.0177(2) Uani 1 1 d . . . . .
C112 C 0.09194(14) 0.61963(7) 0.45342(5) 0.0179(2) Uani 1 1 d . . . . .
C113 C 0.10620(14) 0.61157(7) 0.50336(5) 0.0178(2) Uani 1 1 d . . . . .
B1 B 0.66602(14) 0.42489(7) 0.82994(5) 0.0136(2) Uani 1 1 d . . . . .
C011 C 0.56326(12) 0.48169(6) 0.81074(5) 0.0141(2) Uani 1 1 d . . . . .
C012 C 0.52603(13) 0.48509(7) 0.76260(5) 0.0166(2) Uani 1 1 d . . . . .
H012 H 0.558392 0.452738 0.741473 0.020 Uiso 1 1 calc R U . . .
C013 C 0.44303(13) 0.53454(7) 0.74490(5) 0.0173(2) Uani 1 1 d . . . . .
C014 C 0.39272(13) 0.58261(7) 0.77443(5) 0.0179(2) Uani 1 1 d . . . . .
H014 H 0.336712 0.616528 0.762328 0.021 Uiso 1 1 calc R U . . .
C015 C 0.42697(13) 0.57951(7) 0.82235(5) 0.0157(2) Uani 1 1 d . . . . .
C016 C 0.50985(13) 0.52999(7) 0.84009(5) 0.0153(2) Uani 1 1 d . . . . .
H016 H 0.530687 0.528992 0.873046 0.018 Uiso 1 1 calc R U . . .
C017 C 0.40183(15) 0.53303(8) 0.69357(5) 0.0230(3) Uani 1 1 d . . . . .
F171 F 0.28690(11) 0.50261(6) 0.68670(4) 0.0362(2) Uani 1 1 d . . . . .
F172 F 0.48400(11) 0.49958(6) 0.66675(3) 0.0352(2) Uani 1 1 d . . . . .
F173 F 0.38877(13) 0.59426(6) 0.67492(4) 0.0379(3) Uani 1 1 d . . . . .
C018 C 0.36762(14) 0.62888(8) 0.85502(5) 0.0202(3) Uani 1 1 d . . . . .
F181 F 0.41366(11) 0.62385(6) 0.89968(3) 0.0333(2) Uani 1 1 d . . . . .
F182 F 0.23872(10) 0.62092(6) 0.85688(4) 0.0343(2) Uani 1 1 d . . . . .
F183 F 0.38687(11) 0.69212(5) 0.84191(4) 0.0304(2) Uani 1 1 d . . . . .
C021 C 0.81394(13) 0.44922(7) 0.81966(5) 0.0155(2) Uani 1 1 d . . . . .
C022 C 0.84160(13) 0.49081(7) 0.78125(5) 0.0166(2) Uani 1 1 d . . . . .
H022 H 0.771876 0.509103 0.762806 0.020 Uiso 1 1 calc R U . . .
C023 C 0.96774(14) 0.50607(7) 0.76938(5) 0.0187(3) Uani 1 1 d . . . . .
C024 C 1.07315(14) 0.48098(8) 0.79542(6) 0.0221(3) Uani 1 1 d . . . . .
H024 H 1.159257 0.491492 0.787337 0.027 Uiso 1 1 calc R U . . .
C025 C 1.04814(14) 0.43996(8) 0.83370(6) 0.0214(3) Uani 1 1 d . . . . .
C026 C 0.92144(13) 0.42442(7) 0.84526(5) 0.0185(2) Uani 1 1 d . . . . .
H026 H 0.907716 0.395952 0.871486 0.022 Uiso 1 1 calc R U . . .
C027 C 0.98969(16) 0.54801(8) 0.72636(6) 0.0233(3) Uani 1 1 d . . . . .
F271 F 1.08805(10) 0.59091(5) 0.73278(4) 0.0314(2) Uani 1 1 d . . . . .
F272 F 0.88632(10) 0.58469(6) 0.71305(4) 0.0333(2) Uani 1 1 d . . . . .
F273 F 1.01660(13) 0.51081(6) 0.68840(4) 0.0380(3) Uani 1 1 d . . . . .
C028 C 1.15691(16) 0.40891(10) 0.86223(7) 0.0298(3) Uani 1 1 d . . . . .
F281 F 1.26860(12) 0.44009(10) 0.85799(6) 0.0665(5) Uani 1 1 d . . . . .
F282 F 1.17628(17) 0.34518(8) 0.84973(6) 0.0661(5) Uani 1 1 d . . . . .
F283 F 1.13309(11) 0.40620(7) 0.90831(4) 0.0415(3) Uani 1 1 d . . . . .
C031 C 0.64661(13) 0.41270(6) 0.88665(5) 0.0142(2) Uani 1 1 d . . . . .
C032 C 0.70333(14) 0.45493(7) 0.92123(5) 0.0166(2) Uani 1 1 d . . . . .
H032 H 0.757461 0.490341 0.911536 0.020 Uiso 1 1 calc R U . . .
C033 C 0.68238(15) 0.44629(7) 0.96926(5) 0.0197(3) Uani 1 1 d . . . . .
C034 C 0.60449(17) 0.39482(8) 0.98504(5) 0.0232(3) Uani 1 1 d . . . . .
H034 H 0.590374 0.388798 1.017796 0.028 Uiso 1 1 calc R U . . .
C035 C 0.54819(15) 0.35265(7) 0.95153(5) 0.0207(3) Uani 1 1 d . . . . .
C036 C 0.56777(13) 0.36168(7) 0.90350(5) 0.0168(2) Uani 1 1 d . . . . .
H036 H 0.526365 0.332308 0.881437 0.020 Uiso 1 1 calc R U . . .
C037 C 0.74648(18) 0.49096(8) 1.00546(6) 0.0256(3) Uani 1 1 d D U . . .
F371 F 0.6663(6) 0.5056(3) 1.0406(2) 0.0564(14) Uani 0.589(18) 1 d D U P A 1
F372 F 0.7839(10) 0.5477(3) 0.9886(3) 0.0635(19) Uani 0.589(18) 1 d D U P A 1
F373 F 0.8431(8) 0.4615(3) 1.0274(3) 0.0629(17) Uani 0.589(18) 1 d D U P A 1
F374 F 0.6662(8) 0.5250(7) 1.0297(5) 0.075(3) Uani 0.411(18) 1 d D U P A 2
F375 F 0.8290(14) 0.5346(7) 0.9872(4) 0.068(3) Uani 0.411(18) 1 d D U P A 2
F376 F 0.8218(11) 0.4589(5) 1.0363(3) 0.053(2) Uani 0.411(18) 1 d D U P A 2
C038 C 0.46450(19) 0.29589(9) 0.96713(6) 0.0304(3) Uani 1 1 d . . . . .
F381 F 0.49695(15) 0.27372(7) 1.01007(5) 0.0502(3) Uani 1 1 d . . . . .
F382 F 0.4698(2) 0.24385(7) 0.93828(5) 0.0713(6) Uani 1 1 d . . . . .
F383 F 0.34023(13) 0.31271(8) 0.96886(7) 0.0630(5) Uani 1 1 d . . . . .
C041 C 0.63971(13) 0.35513(7) 0.80071(5) 0.0153(2) Uani 1 1 d . . . . .
C042 C 0.73845(14) 0.31341(7) 0.78508(5) 0.0178(2) Uani 1 1 d . . . . .
H042 H 0.825965 0.325775 0.791450 0.021 Uiso 1 1 calc R U . . .
C043 C 0.71237(15) 0.25421(7) 0.76044(5) 0.0201(3) Uani 1 1 d . . . . .
C044 C 0.58622(16) 0.23466(7) 0.74976(5) 0.0221(3) Uani 1 1 d . . . . .
H044 H 0.568376 0.194816 0.732592 0.026 Uiso 1 1 calc R U . . .
C045 C 0.48662(14) 0.27516(7) 0.76495(5) 0.0199(3) Uani 1 1 d . . . . .
C046 C 0.51255(14) 0.33370(7) 0.78987(5) 0.0175(2) Uani 1 1 d . . . . .
H046 H 0.442193 0.360068 0.799903 0.021 Uiso 1 1 calc R U . . .
C047 C 0.82443(17) 0.21269(8) 0.74500(6) 0.0253(3) Uani 1 1 d D U . . .
F471 F 0.7863(8) 0.1548(3) 0.7265(4) 0.0542(16) Uani 0.59(3) 1 d D U P B 1
F472 F 0.9073(12) 0.2003(7) 0.7803(3) 0.051(2) Uani 0.59(3) 1 d D U P B 1
F473 F 0.8888(9) 0.2433(5) 0.7114(3) 0.0412(12) Uani 0.59(3) 1 d D U P B 1
F474 F 0.7918(10) 0.1609(5) 0.7177(4) 0.042(2) Uani 0.41(3) 1 d D U P B 2
F475 F 0.8888(16) 0.1853(9) 0.7819(4) 0.043(2) Uani 0.41(3) 1 d D U P B 2
F476 F 0.9136(16) 0.2471(6) 0.7231(8) 0.051(3) Uani 0.41(3) 1 d D U P B 2
C048 C 0.34813(17) 0.25546(8) 0.75508(6) 0.0269(3) Uani 1 1 d . . . . .
F481 F 0.33635(11) 0.21386(6) 0.71786(4) 0.0374(3) Uani 1 1 d . . . . .
F482 F 0.27218(11) 0.30811(6) 0.74544(5) 0.0413(3) Uani 1 1 d . . . . .
F483 F 0.29701(11) 0.22353(6) 0.79159(4) 0.0366(2) Uani 1 1 d . . . . .
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'
N N 0.0061 0.0033 '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'
Cu Cu 0.3201 1.2651 '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
_geom_angle_publ_flag
C111 Pd1 N10 81.84(5) . . ?
C111 Pd1 N11 178.54(5) . . ?
N10 Pd1 N11 98.70(5) . . ?
C111 Pd1 P1 99.83(4) . . ?
N10 Pd1 P1 161.33(3) . . ?
N11 Pd1 P1 80.10(3) . . ?
C111 Pd1 Cu1 102.12(4) . . ?
N10 Pd1 Cu1 79.20(3) . . ?
N11 Pd1 Cu1 76.68(3) . . ?
P1 Pd1 Cu1 118.154(11) . . ?
O1 Cu1 N12 172.52(5) 3_666 . ?
O1 Cu1 Cu1 83.47(3) 3_666 3_666 ?
N12 Cu1 Cu1 89.48(4) . 3_666 ?
O1 Cu1 Pd1 98.15(3) 3_666 . ?
N12 Cu1 Pd1 89.31(4) . . ?
Cu1 Cu1 Pd1 164.223(12) 3_666 . ?
C21 P1 C31 105.15(7) . . ?
C21 P1 C11 104.63(7) . . ?
C31 P1 C11 108.56(8) . . ?
C21 P1 Pd1 122.75(5) . . ?
C31 P1 Pd1 118.41(5) . . ?
C11 P1 Pd1 95.20(5) . . ?
C18 O1 Cu1 127.78(9) . 3_666 ?
C101 N10 C113 118.51(13) . . ?
C101 N10 Pd1 129.45(11) . . ?
C113 N10 Pd1 111.38(9) . . ?
C12 N11 C19 119.09(12) . . ?
C12 N11 Pd1 115.44(9) . . ?
C19 N11 Pd1 125.22(9) . . ?
C18 N12 C19 118.84(12) . . ?
C18 N12 Cu1 117.28(9) . . ?
C19 N12 Cu1 123.08(9) . . ?
C12 C11 P1 109.63(10) . . ?
C12 C11 H11A 109.7 . . ?
P1 C11 H11A 109.7 . . ?
C12 C11 H11B 109.7 . . ?
P1 C11 H11B 109.7 . . ?
H11A C11 H11B 108.2 . . ?
N11 C12 C13 122.19(14) . . ?
N11 C12 C11 116.28(12) . . ?
C13 C12 C11 121.49(13) . . ?
C14 C13 C12 118.88(14) . . ?
C14 C13 H13 120.6 . . ?
C12 C13 H13 120.6 . . ?
C13 C14 C15 119.90(14) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
C14 C15 C19 118.29(14) . . ?
C14 C15 C16 123.90(14) . . ?
C19 C15 C16 117.76(13) . . ?
C17 C16 C15 119.76(13) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C16 C17 C18 120.30(13) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
O1 C18 N12 121.35(12) . . ?
O1 C18 C17 117.97(13) . . ?
N12 C18 C17 120.65(13) . . ?
N11 C19 N12 116.63(12) . . ?
N11 C19 C15 120.88(13) . . ?
N12 C19 C15 122.46(13) . . ?
C23 C21 C22 110.44(13) . . ?
C23 C21 P1 112.01(10) . . ?
C22 C21 P1 112.52(11) . . ?
C23 C21 H21 107.2 . . ?
C22 C21 H21 107.2 . . ?
P1 C21 H21 107.2 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C33 C31 C32 111.41(15) . . ?
C33 C31 P1 113.42(12) . . ?
C32 C31 P1 109.10(12) . . ?
C33 C31 H31 107.6 . . ?
C32 C31 H31 107.6 . . ?
P1 C31 H31 107.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N10 C101 C102 122.41(15) . . ?
N10 C101 H101 118.8 . . ?
C102 C101 H101 118.8 . . ?
C103 C102 C101 119.39(15) . . ?
C103 C102 H102 120.3 . . ?
C101 C102 H102 120.3 . . ?
C102 C103 C104 119.62(14) . . ?
C102 C103 H103 120.2 . . ?
C104 C103 H103 120.2 . . ?
C103 C104 C113 117.75(15) . . ?
C103 C104 C105 124.36(15) . . ?
C113 C104 C105 117.88(15) . . ?
C106 C105 C104 120.83(15) . . ?
C106 C105 H105 119.6 . . ?
C104 C105 H105 119.6 . . ?
C105 C106 C107 121.93(15) . . ?
C105 C106 H106 119.0 . . ?
C107 C106 H106 119.0 . . ?
C108 C107 C112 118.22(15) . . ?
C108 C107 C106 123.15(15) . . ?
C112 C107 C106 118.63(15) . . ?
C109 C108 C107 119.79(15) . . ?
C109 C108 H108 120.1 . . ?
C107 C108 H108 120.1 . . ?
C108 C109 C110 121.47(15) . . ?
C108 C109 H109 119.3 . . ?
C110 C109 H109 119.3 . . ?
C111 C110 C109 120.90(15) . . ?
C111 C110 H110 119.5 . . ?
C109 C110 H110 119.5 . . ?
C110 C111 C112 117.00(13) . . ?
C110 C111 Pd1 131.10(11) . . ?
C112 C111 Pd1 111.84(10) . . ?
C107 C112 C111 122.53(14) . . ?
C107 C112 C113 118.86(14) . . ?
C111 C112 C113 118.61(13) . . ?
N10 C113 C104 122.26(14) . . ?
N10 C113 C112 115.95(13) . . ?
C104 C113 C112 121.78(14) . . ?
C011 B1 C021 109.46(10) . . ?
C011 B1 C031 109.22(11) . . ?
C021 B1 C031 111.19(11) . . ?
C011 B1 C041 109.25(11) . . ?
C021 B1 C041 107.72(11) . . ?
C031 B1 C041 109.97(10) . . ?
C016 C011 C012 116.10(12) . . ?
C016 C011 B1 123.23(11) . . ?
C012 C011 B1 120.66(12) . . ?
C013 C012 C011 121.96(13) . . ?
C013 C012 H012 119.0 . . ?
C011 C012 H012 119.0 . . ?
C014 C013 C012 121.09(12) . . ?
C014 C013 C017 119.75(13) . . ?
C012 C013 C017 119.07(13) . . ?
C013 C014 C015 117.82(13) . . ?
C013 C014 H014 121.1 . . ?
C015 C014 H014 121.1 . . ?
C014 C015 C016 121.12(13) . . ?
C014 C015 C018 118.33(12) . . ?
C016 C015 C018 120.49(12) . . ?
C015 C016 C011 121.90(12) . . ?
C015 C016 H016 119.0 . . ?
C011 C016 H016 119.0 . . ?
F172 C017 F173 107.09(13) . . ?
F172 C017 F171 105.38(13) . . ?
F173 C017 F171 106.31(13) . . ?
F172 C017 C013 113.14(13) . . ?
F173 C017 C013 112.59(13) . . ?
F171 C017 C013 111.81(13) . . ?
F183 C018 F181 106.32(13) . . ?
F183 C018 F182 106.24(12) . . ?
F181 C018 F182 106.08(13) . . ?
F183 C018 C015 112.82(12) . . ?
F181 C018 C015 113.04(12) . . ?
F182 C018 C015 111.82(13) . . ?
C026 C021 C022 115.66(12) . . ?
C026 C021 B1 122.19(12) . . ?
C022 C021 B1 121.82(12) . . ?
C023 C022 C021 122.15(13) . . ?
C023 C022 H022 118.9 . . ?
C021 C022 H022 118.9 . . ?
C024 C023 C022 121.21(13) . . ?
C024 C023 C027 119.70(13) . . ?
C022 C023 C027 119.04(13) . . ?
C023 C024 C025 117.67(13) . . ?
C023 C024 H024 121.2 . . ?
C025 C024 H024 121.2 . . ?
C024 C025 C026 120.92(14) . . ?
C024 C025 C028 120.66(14) . . ?
C026 C025 C028 118.37(14) . . ?
C025 C026 C021 122.40(13) . . ?
C025 C026 H026 118.8 . . ?
C021 C026 H026 118.8 . . ?
F271 C027 F272 106.30(13) . . ?
F271 C027 F273 106.79(13) . . ?
F272 C027 F273 105.28(14) . . ?
F271 C027 C023 112.54(13) . . ?
F272 C027 C023 113.24(12) . . ?
F273 C027 C023 112.14(13) . . ?
F281 C028 F283 107.25(16) . . ?
F281 C028 F282 106.75(17) . . ?
F283 C028 F282 104.60(17) . . ?
F281 C028 C025 113.43(15) . . ?
F283 C028 C025 112.56(14) . . ?
F282 C028 C025 111.68(15) . . ?
C036 C031 C032 115.91(12) . . ?
C036 C031 B1 122.13(12) . . ?
C032 C031 B1 121.89(11) . . ?
C033 C032 C031 121.90(13) . . ?
C033 C032 H032 119.1 . . ?
C031 C032 H032 119.1 . . ?
C034 C033 C032 120.98(13) . . ?
C034 C033 C037 118.17(13) . . ?
C032 C033 C037 120.83(14) . . ?
C035 C034 C033 117.93(13) . . ?
C035 C034 H034 121.0 . . ?
C033 C034 H034 121.0 . . ?
C034 C035 C036 121.18(13) . . ?
C034 C035 C038 119.63(14) . . ?
C036 C035 C038 119.19(14) . . ?
C035 C036 C031 122.10(13) . . ?
C035 C036 H036 118.9 . . ?
C031 C036 H036 118.9 . . ?
F372 C037 F373 109.9(5) . . ?
F374 C037 F376 106.5(6) . . ?
F374 C037 F375 106.8(6) . . ?
F376 C037 F375 101.8(7) . . ?
F372 C037 F371 106.2(4) . . ?
F373 C037 F371 103.2(4) . . ?
F374 C037 C033 113.6(4) . . ?
F372 C037 C033 113.8(4) . . ?
F373 C037 C033 111.7(3) . . ?
F376 C037 C033 113.5(5) . . ?
F375 C037 C033 113.7(6) . . ?
F371 C037 C033 111.4(3) . . ?
F381 C038 F382 106.57(17) . . ?
F381 C038 F383 105.52(15) . . ?
F382 C038 F383 106.30(18) . . ?
F381 C038 C035 113.01(15) . . ?
F382 C038 C035 112.29(14) . . ?
F383 C038 C035 112.60(15) . . ?
C042 C041 C046 115.70(13) . . ?
C042 C041 B1 123.76(12) . . ?
C046 C041 B1 120.53(12) . . ?
C043 C042 C041 122.18(13) . . ?
C043 C042 H042 118.9 . . ?
C041 C042 H042 118.9 . . ?
C044 C043 C042 120.92(14) . . ?
C044 C043 C047 120.60(14) . . ?
C042 C043 C047 118.47(14) . . ?
C043 C044 C045 117.96(13) . . ?
C043 C044 H044 121.0 . . ?
C045 C044 H044 121.0 . . ?
C044 C045 C046 121.11(14) . . ?
C044 C045 C048 120.01(14) . . ?
C046 C045 C048 118.88(14) . . ?
C045 C046 C041 122.11(13) . . ?
C045 C046 H046 118.9 . . ?
C041 C046 H046 118.9 . . ?
F472 C047 F471 108.1(6) . . ?
F472 C047 F473 107.5(6) . . ?
F471 C047 F473 105.8(5) . . ?
F476 C047 F474 107.6(7) . . ?
F476 C047 F475 104.0(9) . . ?
F474 C047 F475 104.0(7) . . ?
F472 C047 C043 111.9(5) . . ?
F476 C047 C043 113.8(6) . . ?
F471 C047 C043 112.1(4) . . ?
F473 C047 C043 111.1(4) . . ?
F474 C047 C043 114.7(5) . . ?
F475 C047 C043 111.7(7) . . ?
F483 C048 F482 106.90(15) . . ?
F483 C048 F481 106.19(13) . . ?
F482 C048 F481 106.97(14) . . ?
F483 C048 C045 112.33(14) . . ?
F482 C048 C045 112.33(13) . . ?
F481 C048 C045 111.72(14) . . ?
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 C111 1.9999(14) . ?
Pd1 N10 2.1251(12) . ?
Pd1 N11 2.1538(12) . ?
Pd1 P1 2.2423(4) . ?
Pd1 Cu1 2.71892(19) . ?
Cu1 O1 1.8544(10) 3_666 ?
Cu1 N12 1.8967(11) . ?
Cu1 Cu1 2.5239(3) 3_666 ?
P1 C21 1.8392(14) . ?
P1 C31 1.8424(15) . ?
P1 C11 1.8471(16) . ?
O1 C18 1.2758(17) . ?
N10 C101 1.3357(19) . ?
N10 C113 1.3631(19) . ?
N11 C12 1.3461(17) . ?
N11 C19 1.3627(18) . ?
N12 C18 1.3596(17) . ?
N12 C19 1.3732(17) . ?
C11 C12 1.510(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.395(2) . ?
C13 C14 1.379(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.398(2) . ?
C14 H14 0.9500 . ?
C15 C19 1.4136(19) . ?
C15 C16 1.427(2) . ?
C16 C17 1.351(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.4429(19) . ?
C17 H17 0.9500 . ?
C21 C23 1.531(2) . ?
C21 C22 1.537(2) . ?
C21 H21 1.0000 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C31 C33 1.532(2) . ?
C31 C32 1.534(3) . ?
C31 H31 1.0000 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C101 C102 1.404(2) . ?
C101 H101 0.9500 . ?
C102 C103 1.371(3) . ?
C102 H102 0.9500 . ?
C103 C104 1.404(2) . ?
C103 H103 0.9500 . ?
C104 C113 1.410(2) . ?
C104 C105 1.437(2) . ?
C105 C106 1.352(3) . ?
C105 H105 0.9500 . ?
C106 C107 1.441(2) . ?
C106 H106 0.9500 . ?
C107 C108 1.406(2) . ?
C107 C112 1.412(2) . ?
C108 C109 1.376(3) . ?
C108 H108 0.9500 . ?
C109 C110 1.412(2) . ?
C109 H109 0.9500 . ?
C110 C111 1.386(2) . ?
C110 H110 0.9500 . ?
C111 C112 1.423(2) . ?
C112 C113 1.425(2) . ?
B1 C011 1.638(2) . ?
B1 C021 1.640(2) . ?
B1 C031 1.641(2) . ?
B1 C041 1.643(2) . ?
C011 C016 1.4006(19) . ?
C011 C012 1.4046(18) . ?
C012 C013 1.3939(19) . ?
C012 H012 0.9500 . ?
C013 C014 1.388(2) . ?
C013 C017 1.500(2) . ?
C014 C015 1.3909(19) . ?
C014 H014 0.9500 . ?
C015 C016 1.3947(18) . ?
C015 C018 1.499(2) . ?
C016 H016 0.9500 . ?
C017 F172 1.3373(19) . ?
C017 F173 1.3415(19) . ?
C017 F171 1.3445(19) . ?
C018 F183 1.3378(18) . ?
C018 F181 1.3395(17) . ?
C018 F182 1.3451(18) . ?
C021 C026 1.3987(19) . ?
C021 C022 1.4060(19) . ?
C022 C023 1.3914(19) . ?
C022 H022 0.9500 . ?
C023 C024 1.390(2) . ?
C023 C027 1.502(2) . ?
C024 C025 1.391(2) . ?
C024 H024 0.9500 . ?
C025 C026 1.396(2) . ?
C025 C028 1.499(2) . ?
C026 H026 0.9500 . ?
C027 F271 1.3400(18) . ?
C027 F272 1.342(2) . ?
C027 F273 1.3435(19) . ?
C028 F281 1.322(2) . ?
C028 F283 1.335(2) . ?
C028 F282 1.342(2) . ?
C031 C036 1.4013(18) . ?
C031 C032 1.4073(19) . ?
C032 C033 1.3931(19) . ?
C032 H032 0.9500 . ?
C033 C034 1.391(2) . ?
C033 C037 1.499(2) . ?
C034 C035 1.385(2) . ?
C034 H034 0.9500 . ?
C035 C036 1.3913(19) . ?
C035 C038 1.504(2) . ?
C036 H036 0.9500 . ?
C037 F374 1.289(7) . ?
C037 F372 1.298(6) . ?
C037 F373 1.300(5) . ?
C037 F376 1.319(7) . ?
C037 F375 1.337(9) . ?
C037 F371 1.348(5) . ?
C038 F381 1.326(2) . ?
C038 F382 1.327(2) . ?
C038 F383 1.331(2) . ?
C041 C042 1.4024(19) . ?
C041 C046 1.4079(19) . ?
C042 C043 1.398(2) . ?
C042 H042 0.9500 . ?
C043 C044 1.386(2) . ?
C043 C047 1.503(2) . ?
C044 C045 1.390(2) . ?
C044 H044 0.9500 . ?
C045 C046 1.391(2) . ?
C045 C048 1.503(2) . ?
C046 H046 0.9500 . ?
C047 F472 1.319(7) . ?
C047 F476 1.322(9) . ?
C047 F471 1.328(6) . ?
C047 F473 1.329(6) . ?
C047 F474 1.331(7) . ?
C047 F475 1.337(10) . ?
C048 F483 1.338(2) . ?
C048 F482 1.339(2) . ?
C048 F481 1.3455(19) . ?
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
Cu1 Cu1 N12 C18 1.03(10) 3_666 . . . ?
Pd1 Cu1 N12 C18 165.29(10) . . . . ?
Cu1 Cu1 N12 C19 170.58(11) 3_666 . . . ?
Pd1 Cu1 N12 C19 -25.15(11) . . . . ?
C21 P1 C11 C12 169.29(10) . . . . ?
C31 P1 C11 C12 -78.83(12) . . . . ?
Pd1 P1 C11 C12 43.48(11) . . . . ?
C19 N11 C12 C13 -8.0(2) . . . . ?
Pd1 N11 C12 C13 166.68(12) . . . . ?
C19 N11 C12 C11 169.56(13) . . . . ?
Pd1 N11 C12 C11 -15.80(16) . . . . ?
P1 C11 C12 N11 -21.35(17) . . . . ?
P1 C11 C12 C13 156.18(13) . . . . ?
N11 C12 C13 C14 0.5(2) . . . . ?
C11 C12 C13 C14 -176.87(15) . . . . ?
C12 C13 C14 C15 4.7(2) . . . . ?
C13 C14 C15 C19 -2.5(2) . . . . ?
C13 C14 C15 C16 175.02(16) . . . . ?
C14 C15 C16 C17 -175.77(16) . . . . ?
C19 C15 C16 C17 1.7(2) . . . . ?
C15 C16 C17 C18 2.6(2) . . . . ?
Cu1 O1 C18 N12 10.6(2) 3_666 . . . ?
Cu1 O1 C18 C17 -167.36(10) 3_666 . . . ?
C19 N12 C18 O1 -176.42(13) . . . . ?
Cu1 N12 C18 O1 -6.41(18) . . . . ?
C19 N12 C18 C17 1.5(2) . . . . ?
Cu1 N12 C18 C17 171.52(10) . . . . ?
C16 C17 C18 O1 173.66(14) . . . . ?
C16 C17 C18 N12 -4.3(2) . . . . ?
C12 N11 C19 N12 -167.95(13) . . . . ?
Pd1 N11 C19 N12 17.98(17) . . . . ?
C12 N11 C19 C15 10.2(2) . . . . ?
Pd1 N11 C19 C15 -163.90(10) . . . . ?
C18 N12 C19 N11 -178.91(12) . . . . ?
Cu1 N12 C19 N11 11.68(17) . . . . ?
C18 N12 C19 C15 3.0(2) . . . . ?
Cu1 N12 C19 C15 -166.40(11) . . . . ?
C14 C15 C19 N11 -5.0(2) . . . . ?
C16 C15 C19 N11 177.33(13) . . . . ?
C14 C15 C19 N12 172.98(14) . . . . ?
C16 C15 C19 N12 -4.7(2) . . . . ?
C31 P1 C21 C23 173.56(11) . . . . ?
C11 P1 C21 C23 -72.14(12) . . . . ?
Pd1 P1 C21 C23 34.07(13) . . . . ?
C31 P1 C21 C22 -61.32(13) . . . . ?
C11 P1 C21 C22 52.98(13) . . . . ?
Pd1 P1 C21 C22 159.20(10) . . . . ?
C21 P1 C31 C33 149.88(13) . . . . ?
C11 P1 C31 C33 38.35(15) . . . . ?
Pd1 P1 C31 C33 -68.53(14) . . . . ?
C21 P1 C31 C32 -85.31(13) . . . . ?
C11 P1 C31 C32 163.17(12) . . . . ?
Pd1 P1 C31 C32 56.29(13) . . . . ?
C113 N10 C101 C102 1.3(2) . . . . ?
Pd1 N10 C101 C102 171.06(12) . . . . ?
N10 C101 C102 C103 0.8(2) . . . . ?
C101 C102 C103 C104 -1.6(2) . . . . ?
C102 C103 C104 C113 0.3(2) . . . . ?
C102 C103 C104 C105 179.33(16) . . . . ?
C103 C104 C105 C106 -179.09(16) . . . . ?
C113 C104 C105 C106 -0.1(2) . . . . ?
C104 C105 C106 C107 -0.8(2) . . . . ?
C105 C106 C107 C108 179.14(16) . . . . ?
C105 C106 C107 C112 -0.5(2) . . . . ?
C112 C107 C108 C109 0.4(2) . . . . ?
C106 C107 C108 C109 -179.28(15) . . . . ?
C107 C108 C109 C110 -1.9(3) . . . . ?
C108 C109 C110 C111 0.7(3) . . . . ?
C109 C110 C111 C112 1.9(2) . . . . ?
C109 C110 C111 Pd1 178.82(12) . . . . ?
C108 C107 C112 C111 2.3(2) . . . . ?
C106 C107 C112 C111 -177.97(13) . . . . ?
C108 C107 C112 C113 -177.06(13) . . . . ?
C106 C107 C112 C113 2.6(2) . . . . ?
C110 C111 C112 C107 -3.4(2) . . . . ?
Pd1 C111 C112 C107 179.03(11) . . . . ?
C110 C111 C112 C113 175.97(13) . . . . ?
Pd1 C111 C112 C113 -1.56(16) . . . . ?
C101 N10 C113 C104 -2.6(2) . . . . ?
Pd1 N10 C113 C104 -174.13(11) . . . . ?
C101 N10 C113 C112 177.82(13) . . . . ?
Pd1 N10 C113 C112 6.29(15) . . . . ?
C103 C104 C113 N10 1.8(2) . . . . ?
C105 C104 C113 N10 -177.26(13) . . . . ?
C103 C104 C113 C112 -178.65(13) . . . . ?
C105 C104 C113 C112 2.3(2) . . . . ?
C107 C112 C113 N10 176.01(13) . . . . ?
C111 C112 C113 N10 -3.42(19) . . . . ?
C107 C112 C113 C104 -3.6(2) . . . . ?
C111 C112 C113 C104 177.00(13) . . . . ?
C021 B1 C011 C016 -97.61(14) . . . . ?
C031 B1 C011 C016 24.33(17) . . . . ?
C041 B1 C011 C016 144.66(12) . . . . ?
C021 B1 C011 C012 80.93(15) . . . . ?
C031 B1 C011 C012 -157.13(12) . . . . ?
C041 B1 C011 C012 -36.80(16) . . . . ?
C016 C011 C012 C013 1.36(19) . . . . ?
B1 C011 C012 C013 -177.28(12) . . . . ?
C011 C012 C013 C014 -0.4(2) . . . . ?
C011 C012 C013 C017 -176.82(13) . . . . ?
C012 C013 C014 C015 -0.5(2) . . . . ?
C017 C013 C014 C015 175.87(13) . . . . ?
C013 C014 C015 C016 0.4(2) . . . . ?
C013 C014 C015 C018 -176.73(13) . . . . ?
C014 C015 C016 C011 0.6(2) . . . . ?
C018 C015 C016 C011 177.70(13) . . . . ?
C012 C011 C016 C015 -1.46(19) . . . . ?
B1 C011 C016 C015 177.14(12) . . . . ?
C014 C013 C017 F172 160.41(14) . . . . ?
C012 C013 C017 F172 -23.1(2) . . . . ?
C014 C013 C017 F173 38.8(2) . . . . ?
C012 C013 C017 F173 -144.72(14) . . . . ?
C014 C013 C017 F171 -80.80(18) . . . . ?
C012 C013 C017 F171 95.67(16) . . . . ?
C014 C015 C018 F183 -55.41(18) . . . . ?
C016 C015 C018 F183 127.41(14) . . . . ?
C014 C015 C018 F181 -176.09(13) . . . . ?
C016 C015 C018 F181 6.7(2) . . . . ?
C014 C015 C018 F182 64.27(17) . . . . ?
C016 C015 C018 F182 -112.90(15) . . . . ?
C011 B1 C021 C026 157.59(13) . . . . ?
C031 B1 C021 C026 36.84(17) . . . . ?
C041 B1 C021 C026 -83.72(15) . . . . ?
C011 B1 C021 C022 -29.37(17) . . . . ?
C031 B1 C021 C022 -150.12(12) . . . . ?
C041 B1 C021 C022 89.32(15) . . . . ?
C026 C021 C022 C023 0.3(2) . . . . ?
B1 C021 C022 C023 -173.20(13) . . . . ?
C021 C022 C023 C024 -0.4(2) . . . . ?
C021 C022 C023 C027 176.88(13) . . . . ?
C022 C023 C024 C025 0.1(2) . . . . ?
C027 C023 C024 C025 -177.17(14) . . . . ?
C023 C024 C025 C026 0.3(2) . . . . ?
C023 C024 C025 C028 177.57(15) . . . . ?
C024 C025 C026 C021 -0.5(2) . . . . ?
C028 C025 C026 C021 -177.82(15) . . . . ?
C022 C021 C026 C025 0.2(2) . . . . ?
B1 C021 C026 C025 173.64(13) . . . . ?
C024 C023 C027 F271 -40.7(2) . . . . ?
C022 C023 C027 F271 141.95(14) . . . . ?
C024 C023 C027 F272 -161.29(14) . . . . ?
C022 C023 C027 F272 21.3(2) . . . . ?
C024 C023 C027 F273 79.74(18) . . . . ?
C022 C023 C027 F273 -97.62(17) . . . . ?
C024 C025 C028 F281 20.8(2) . . . . ?
C026 C025 C028 F281 -161.85(17) . . . . ?
C024 C025 C028 F283 142.84(16) . . . . ?
C026 C025 C028 F283 -39.8(2) . . . . ?
C024 C025 C028 F282 -99.8(2) . . . . ?
C026 C025 C028 F282 77.5(2) . . . . ?
C011 B1 C031 C036 94.80(14) . . . . ?
C021 B1 C031 C036 -144.30(12) . . . . ?
C041 B1 C031 C036 -25.08(17) . . . . ?
C011 B1 C031 C032 -82.10(15) . . . . ?
C021 B1 C031 C032 38.80(17) . . . . ?
C041 B1 C031 C032 158.02(12) . . . . ?
C036 C031 C032 C033 0.1(2) . . . . ?
B1 C031 C032 C033 177.21(13) . . . . ?
C031 C032 C033 C034 0.4(2) . . . . ?
C031 C032 C033 C037 178.53(14) . . . . ?
C032 C033 C034 C035 -0.2(2) . . . . ?
C037 C033 C034 C035 -178.37(15) . . . . ?
C033 C034 C035 C036 -0.6(2) . . . . ?
C033 C034 C035 C038 179.31(15) . . . . ?
C034 C035 C036 C031 1.2(2) . . . . ?
C038 C035 C036 C031 -178.71(14) . . . . ?
C032 C031 C036 C035 -0.9(2) . . . . ?
B1 C031 C036 C035 -177.98(13) . . . . ?
C034 C033 C037 F374 -63.8(9) . . . . ?
C032 C033 C037 F374 118.0(8) . . . . ?
C034 C033 C037 F372 -160.5(5) . . . . ?
C032 C033 C037 F372 21.4(5) . . . . ?
C034 C033 C037 F373 74.4(5) . . . . ?
C032 C033 C037 F373 -103.8(5) . . . . ?
C034 C033 C037 F376 58.1(6) . . . . ?
C032 C033 C037 F376 -120.1(6) . . . . ?
C034 C033 C037 F375 173.8(8) . . . . ?
C032 C033 C037 F375 -4.3(8) . . . . ?
C034 C033 C037 F371 -40.5(4) . . . . ?
C032 C033 C037 F371 141.3(4) . . . . ?
C034 C035 C038 F381 -28.4(2) . . . . ?
C036 C035 C038 F381 151.52(16) . . . . ?
C034 C035 C038 F382 -148.95(18) . . . . ?
C036 C035 C038 F382 30.9(2) . . . . ?
C034 C035 C038 F383 91.1(2) . . . . ?
C036 C035 C038 F383 -89.0(2) . . . . ?
C011 B1 C041 C042 139.64(13) . . . . ?
C021 B1 C041 C042 20.83(17) . . . . ?
C031 B1 C041 C042 -100.49(15) . . . . ?
C011 B1 C041 C046 -40.45(16) . . . . ?
C021 B1 C041 C046 -159.26(12) . . . . ?
C031 B1 C041 C046 79.41(15) . . . . ?
C046 C041 C042 C043 -0.2(2) . . . . ?
B1 C041 C042 C043 179.73(13) . . . . ?
C041 C042 C043 C044 0.9(2) . . . . ?
C041 C042 C043 C047 179.89(13) . . . . ?
C042 C043 C044 C045 -1.0(2) . . . . ?
C047 C043 C044 C045 -179.93(14) . . . . ?
C043 C044 C045 C046 0.4(2) . . . . ?
C043 C044 C045 C048 -178.82(14) . . . . ?
C044 C045 C046 C041 0.4(2) . . . . ?
C048 C045 C046 C041 179.58(14) . . . . ?
C042 C041 C046 C045 -0.5(2) . . . . ?
B1 C041 C046 C045 179.61(13) . . . . ?
C044 C043 C047 F472 -129.3(7) . . . . ?
C042 C043 C047 F472 51.7(8) . . . . ?
C044 C043 C047 F476 130.0(12) . . . . ?
C042 C043 C047 F476 -48.9(12) . . . . ?
C044 C043 C047 F471 -7.6(6) . . . . ?
C042 C043 C047 F471 173.4(6) . . . . ?
C044 C043 C047 F473 110.5(5) . . . . ?
C042 C043 C047 F473 -68.5(5) . . . . ?
C044 C043 C047 F474 5.5(7) . . . . ?
C042 C043 C047 F474 -173.4(7) . . . . ?
C044 C043 C047 F475 -112.6(9) . . . . ?
C042 C043 C047 F475 68.5(9) . . . . ?
C044 C045 C048 F483 96.00(18) . . . . ?
C046 C045 C048 F483 -83.19(18) . . . . ?
C044 C045 C048 F482 -143.43(16) . . . . ?
C046 C045 C048 F482 37.4(2) . . . . ?
C044 C045 C048 F481 -23.2(2) . . . . ?
C046 C045 C048 F481 157.60(14) . . . . ?
