#------------------------------------------------------------------------------
#$Date: 2021-09-03 00:58:33 +0300 (Fri, 03 Sep 2021) $
#$Revision: 268367 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/89/7128926.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_7128926
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
'C28 H29 N3 O P Pd 1+, C32 H12 B F24 1-, 1.5(C H2 Cl2)'
_chemical_formula_sum            'C61.5 H44 B Cl3 F24 N3 O P Pd'
_chemical_formula_weight         1551.52
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_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                108.0714(9)
_cell_angle_beta                 94.0455(8)
_cell_angle_gamma                112.8323(10)
_cell_formula_units_Z            2
_cell_length_a                   13.38647(13)
_cell_length_b                   14.66903(16)
_cell_length_c                   18.73570(19)
_cell_measurement_reflns_used    103806
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      33.1930
_cell_measurement_theta_min      2.3100
_cell_volume                     3146.07(7)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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      93(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_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  0.0599
_diffrn_reflns_av_unetI/netI     0.0229
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            254932
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         31.000
_diffrn_reflns_theta_min         2.258
_diffrn_source                   'microfocus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.564
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.316
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018).
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            'light yellow'
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_description       prism
_exptl_crystal_F_000             1550
_exptl_crystal_recrystallization_method
'layering in a DCM/hexane system at r.t.'
_exptl_crystal_size_max          0.302
_exptl_crystal_size_mid          0.191
_exptl_crystal_size_min          0.158
_refine_diff_density_max         1.530
_refine_diff_density_min         -0.727
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     967
_refine_ls_number_reflns         20078
_refine_ls_number_restraints     245
_refine_ls_restrained_S_all      1.127
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0474
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0354P)²+6.2135P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1069
_refine_ls_wR_factor_ref         0.1274
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16247
_reflns_number_total             20078
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc04212b2.cif
_cod_data_source_block           jk541
_cod_original_cell_volume        3146.06(6)
_cod_original_formula_sum        'C61.50 H44 B Cl3 F24 N3 O P Pd'
_cod_database_code               7128926
_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   0.848
_shelx_estimated_absorpt_t_max   0.916
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-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_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 0.62111(2) 0.82685(2) 0.35254(2) 0.02378(5) Uani 1 1 d . . . . .
P1 P 0.57090(5) 0.74227(5) 0.22510(4) 0.02397(12) Uani 1 1 d . . . . .
O1 O 0.40674(16) 0.96972(14) 0.54967(11) 0.0313(4) Uani 1 1 d . . . . .
N10 N 0.68094(17) 0.88115(16) 0.47298(12) 0.0261(4) Uani 1 1 d . . . . .
N11 N 0.44574(16) 0.72579(15) 0.34334(11) 0.0228(4) Uani 1 1 d . . . . .
N12 N 0.42037(17) 0.84680(15) 0.44703(12) 0.0244(4) Uani 1 1 d . . . . .
H12 H 0.477(3) 0.895(3) 0.446(2) 0.038(9) Uiso 1 1 d . . . . .
C11 C 0.4682(2) 0.61531(19) 0.22450(14) 0.0268(4) Uani 1 1 d . . . . .
H11A H 0.419553 0.572774 0.172518 0.032 Uiso 1 1 calc R U . . .
H11B H 0.506767 0.574764 0.236807 0.032 Uiso 1 1 calc R U . . .
C12 C 0.3991(2) 0.63306(18) 0.28197(13) 0.0245(4) Uani 1 1 d . . . . .
C13 C 0.2909(2) 0.55795(19) 0.27008(14) 0.0283(5) Uani 1 1 d . . . . .
H13 H 0.260804 0.493897 0.226142 0.034 Uiso 1 1 calc R U . . .
C14 C 0.2277(2) 0.5771(2) 0.32242(15) 0.0289(5) Uani 1 1 d . . . . .
H14 H 0.155194 0.524382 0.316757 0.035 Uiso 1 1 calc R U . . .
C15 C 0.27064(19) 0.67421(19) 0.38385(14) 0.0252(4) Uani 1 1 d . . . . .
C16 C 0.2085(2) 0.7047(2) 0.43866(15) 0.0285(5) Uani 1 1 d . . . . .
H16 H 0.135146 0.655406 0.435237 0.034 Uiso 1 1 calc R U . . .
C17 C 0.2522(2) 0.8012(2) 0.49434(16) 0.0283(5) Uani 1 1 d . . . . .
H17 H 0.209898 0.818859 0.530364 0.034 Uiso 1 1 calc R U . . .
C18 C 0.3631(2) 0.87914(18) 0.50053(15) 0.0258(4) Uani 1 1 d . . . . .
C19 C 0.38002(18) 0.74783(17) 0.39080(13) 0.0222(4) Uani 1 1 d . . . . .
C21 C 0.6629(2) 0.7034(2) 0.16703(15) 0.0286(5) Uani 1 1 d . . . . .
H21 H 0.714759 0.767965 0.158663 0.034 Uiso 1 1 calc R U . . .
C22 C 0.5987(2) 0.6181(2) 0.08761(16) 0.0348(5) Uani 1 1 d . . . . .
H22A H 0.548311 0.552875 0.093641 0.052 Uiso 1 1 calc R U . . .
H22B H 0.651130 0.603349 0.057281 0.052 Uiso 1 1 calc R U . . .
H22C H 0.555577 0.643548 0.061108 0.052 Uiso 1 1 calc R U . . .
C23 C 0.7337(2) 0.6688(3) 0.21053(18) 0.0381(6) Uani 1 1 d . . . . .
H23A H 0.776282 0.726599 0.259777 0.057 Uiso 1 1 calc R U . . .
H23B H 0.784817 0.652051 0.179746 0.057 Uiso 1 1 calc R U . . .
H23C H 0.685251 0.605685 0.219916 0.057 Uiso 1 1 calc R U . . .
C31 C 0.4984(3) 0.7901(3) 0.1698(2) 0.0437(7) Uani 1 1 d . . . . .
H31 H 0.461622 0.734081 0.117349 0.052 Uiso 1 1 calc R U . . .
C32 C 0.5829(4) 0.8910(4) 0.1616(4) 0.092(2) Uani 1 1 d . . . . .
H32A H 0.627162 0.942717 0.212520 0.138 Uiso 1 1 calc R U . . .
H32B H 0.543459 0.921745 0.137644 0.138 Uiso 1 1 calc R U . . .
H32C H 0.631947 0.872755 0.129294 0.138 Uiso 1 1 calc R U . . .
C33 C 0.4094(3) 0.8137(3) 0.2086(2) 0.0453(8) Uani 1 1 d . . . . .
H33A H 0.354307 0.748426 0.211872 0.068 Uiso 1 1 calc R U . . .
H33B H 0.372759 0.840166 0.178192 0.068 Uiso 1 1 calc R U . . .
H33C H 0.444336 0.867647 0.260428 0.068 Uiso 1 1 calc R U . . .
C101 C 0.6338(2) 0.8475(2) 0.52570(15) 0.0293(5) Uani 1 1 d . . . . .
H101 H 0.563141 0.788032 0.509538 0.035 Uiso 1 1 calc R U . . .
C102 C 0.6842(2) 0.8964(2) 0.60422(16) 0.0345(5) Uani 1 1 d . . . . .
H102 H 0.647473 0.870955 0.640404 0.041 Uiso 1 1 calc R U . . .
C103 C 0.7871(2) 0.9815(2) 0.62851(16) 0.0344(5) Uani 1 1 d . . . . .
H103 H 0.821669 1.016172 0.681666 0.041 Uiso 1 1 calc R U . . .
C104 C 0.8407(2) 1.0167(2) 0.57380(15) 0.0287(5) Uani 1 1 d . . . . .
C105 C 0.9496(2) 1.1025(2) 0.59210(17) 0.0334(5) Uani 1 1 d . . . . .
H105 H 0.988842 1.139983 0.644237 0.040 Uiso 1 1 calc R U . . .
C106 C 0.9970(2) 1.13047(19) 0.53652(17) 0.0323(5) Uani 1 1 d . . . . .
H106 H 1.068627 1.188224 0.550470 0.039 Uiso 1 1 calc R U . . .
C107 C 0.9420(2) 1.07531(18) 0.45651(16) 0.0291(5) Uani 1 1 d . . . . .
C108 C 0.9912(2) 1.09962(19) 0.39721(17) 0.0328(5) Uani 1 1 d . . . . .
H108 H 1.063492 1.155925 0.409126 0.039 Uiso 1 1 calc R U . . .
C109 C 0.9355(2) 1.0424(2) 0.32214(18) 0.0378(6) Uani 1 1 d . . . . .
H109 H 0.969596 1.059593 0.282361 0.045 Uiso 1 1 calc R U . . .
C110 C 0.8281(2) 0.9584(2) 0.30287(17) 0.0360(6) Uani 1 1 d . . . . .
H110 H 0.791143 0.920309 0.250283 0.043 Uiso 1 1 calc R U . . .
C111 C 0.7755(2) 0.93013(19) 0.35864(15) 0.0282(5) Uani 1 1 d . . . . .
C112 C 0.8341(2) 0.99037(18) 0.43623(15) 0.0264(5) Uani 1 1 d . . . . .
C113 C 0.7847(2) 0.96320(18) 0.49602(14) 0.0251(4) Uani 1 1 d . . . . .
B1 B 0.0815(2) 0.72236(19) 0.83876(15) 0.0218(4) Uani 1 1 d . . . . .
C011 C 0.01794(18) 0.61316(17) 0.85618(13) 0.0227(4) Uani 1 1 d . . . . .
C012 C 0.01832(19) 0.51822(18) 0.80906(14) 0.0250(4) Uani 1 1 d . . . . .
H012 H 0.061182 0.520054 0.770776 0.030 Uiso 1 1 calc R U . . .
C013 C -0.0418(2) 0.42155(18) 0.81635(15) 0.0271(5) Uani 1 1 d . . . . .
C014 C -0.1034(2) 0.41535(19) 0.87257(14) 0.0266(4) Uani 1 1 d . . . . .
H014 H -0.142630 0.349633 0.878702 0.032 Uiso 1 1 calc R U . . .
C015 C -0.10602(19) 0.50781(19) 0.91949(14) 0.0250(4) Uani 1 1 d . . . . .
C016 C -0.04779(19) 0.60439(18) 0.91082(13) 0.0240(4) Uani 1 1 d . . . . .
H016 H -0.052892 0.666108 0.942964 0.029 Uiso 1 1 calc R U . . .
C017 C -0.0433(2) 0.3207(2) 0.76260(17) 0.0330(5) Uani 1 1 d . . . . .
F171 F -0.00028(15) 0.27424(13) 0.79817(11) 0.0434(4) Uani 1 1 d . . . . .
F172 F 0.0127(2) 0.33629(14) 0.70829(13) 0.0614(6) Uani 1 1 d . . . . .
F173 F -0.14697(15) 0.24758(13) 0.72652(11) 0.0461(4) Uani 1 1 d . . . . .
C018 C -0.1763(2) 0.5025(2) 0.97795(16) 0.0310(5) Uani 1 1 d . . . . .
F181 F -0.28030(14) 0.48179(19) 0.94893(11) 0.0529(5) Uani 1 1 d . . . . .
F182 F -0.13900(16) 0.59164(16) 1.03903(10) 0.0511(5) Uani 1 1 d . . . . .
F183 F -0.1849(2) 0.42596(19) 1.00490(15) 0.0631(6) Uani 1 1 d . . . . .
C021 C 0.10983(18) 0.83099(17) 0.91230(13) 0.0220(4) Uani 1 1 d . . . . .
C022 C 0.13950(19) 0.83925(18) 0.98812(14) 0.0245(4) Uani 1 1 d . . . . .
H022 H 0.140266 0.779262 0.997173 0.029 Uiso 1 1 calc R U . . .
C023 C 0.1677(2) 0.93268(19) 1.05016(14) 0.0261(4) Uani 1 1 d . . . . .
C024 C 0.1704(2) 1.02281(19) 1.03998(14) 0.0273(5) Uani 1 1 d . . . . .
H024 H 0.189840 1.086632 1.082767 0.033 Uiso 1 1 calc R U . . .
C025 C 0.14374(19) 1.01735(18) 0.96531(14) 0.0245(4) Uani 1 1 d . . . . .
C026 C 0.11378(19) 0.92322(17) 0.90301(13) 0.0230(4) Uani 1 1 d . . . . .
H026 H 0.095425 0.921525 0.852557 0.028 Uiso 1 1 calc R U . . .
C027 C 0.1961(2) 0.9386(2) 1.13105(15) 0.0341(5) Uani 1 1 d . . . . .
F271 F 0.30201(16) 1.00556(17) 1.16561(11) 0.0533(5) Uani 1 1 d . . . . .
F272 F 0.18223(19) 0.84582(16) 1.13520(11) 0.0533(5) Uani 1 1 d . . . . .
F273 F 0.1351(2) 0.9732(2) 1.17577(11) 0.0614(6) Uani 1 1 d . . . . .
C028 C 0.1514(2) 1.11647(19) 0.95419(15) 0.0293(5) Uani 1 1 d . . . . .
F281 F 0.10144(17) 1.16458(14) 1.00123(12) 0.0466(5) Uani 1 1 d . . . . .
F282 F 0.10779(18) 1.09961(14) 0.88256(11) 0.0475(5) Uani 1 1 d . . . . .
F283 F 0.25681(15) 1.18930(13) 0.96926(11) 0.0422(4) Uani 1 1 d . . . . .
C031 C 0.20199(19) 0.73328(17) 0.81895(13) 0.0231(4) Uani 1 1 d . . . . .
C032 C 0.2665(2) 0.6979(2) 0.85537(16) 0.0296(5) Uani 1 1 d . . . . .
H032 H 0.236805 0.661828 0.888608 0.035 Uiso 1 1 calc R U . . .
C033 C 0.3731(2) 0.7141(2) 0.84424(18) 0.0337(6) Uani 1 1 d . . . . .
C034 C 0.4182(2) 0.7633(2) 0.79410(16) 0.0317(5) Uani 1 1 d . . . . .
H034 H 0.490048 0.772785 0.785378 0.038 Uiso 1 1 calc R U . . .
C035 C 0.3556(2) 0.79798(19) 0.75743(14) 0.0285(5) Uani 1 1 d . . . . .
C036 C 0.25078(19) 0.78538(18) 0.77043(14) 0.0256(4) Uani 1 1 d . . . . .
H036 H 0.211243 0.812835 0.745747 0.031 Uiso 1 1 calc R U . . .
C037 C 0.4417(3) 0.6775(3) 0.8846(3) 0.0570(10) Uani 1 1 d . . . . .
F371 F 0.4653(2) 0.6047(2) 0.8351(2) 0.0854(10) Uani 1 1 d . . . . .
F372 F 0.3913(2) 0.6313(3) 0.9310(2) 0.0894(10) Uani 1 1 d . . . . .
F373 F 0.53963(19) 0.7560(2) 0.92404(18) 0.0760(8) Uani 1 1 d . . . . .
C038 C 0.4006(2) 0.8446(3) 0.69957(17) 0.0413(7) Uani 1 1 d . . . . .
F381 F 0.50436(14) 0.92134(16) 0.72688(11) 0.0480(5) Uani 1 1 d . . . . .
F382 F 0.34015(17) 0.8866(2) 0.67455(14) 0.0680(7) Uani 1 1 d . . . . .
F383 F 0.4055(2) 0.7718(2) 0.63727(12) 0.0742(8) Uani 1 1 d . . . . .
C041 C -0.00797(18) 0.70811(17) 0.76695(13) 0.0224(4) Uani 1 1 d . . . . .
C042 C -0.00385(19) 0.67182(18) 0.68929(14) 0.0242(4) Uani 1 1 d . . . . .
H042 H 0.058563 0.660120 0.676116 0.029 Uiso 1 1 calc R U . . .
C043 C -0.0880(2) 0.65226(18) 0.63069(14) 0.0261(4) Uani 1 1 d . . . . .
C044 C -0.1823(2) 0.66492(19) 0.64675(15) 0.0292(5) Uani 1 1 d . . . . .
H044 H -0.240137 0.650926 0.606769 0.035 Uiso 1 1 calc R U . . .
C045 C -0.1892(2) 0.69864(19) 0.72302(16) 0.0286(5) Uani 1 1 d . . . . .
C046 C -0.10419(19) 0.72117(18) 0.78195(14) 0.0256(4) Uani 1 1 d . . . . .
H046 H -0.111097 0.746043 0.833743 0.031 Uiso 1 1 calc R U . . .
C047 C -0.0793(2) 0.6122(2) 0.54847(15) 0.0337(5) Uani 1 1 d . . . . .
F471 F -0.1184(2) 0.50630(14) 0.51915(11) 0.0553(5) Uani 1 1 d . . . . .
F472 F 0.02461(16) 0.65236(18) 0.53965(10) 0.0515(5) Uani 1 1 d . . . . .
F473 F -0.13710(17) 0.63668(15) 0.50220(10) 0.0464(4) Uani 1 1 d . . . . .
C048 C -0.2937(2) 0.7063(2) 0.74156(18) 0.0376(6) Uani 1 1 d D U . . .
F481 F -0.3191(5) 0.7704(6) 0.7190(5) 0.081(2) Uani 0.688(11) 1 d D U P A 1
F482 F -0.2943(4) 0.7355(5) 0.8173(2) 0.0607(15) Uani 0.688(11) 1 d D U P A 1
F483 F -0.3821(3) 0.6104(3) 0.7121(3) 0.0597(14) Uani 0.688(11) 1 d D U P A 1
F484 F -0.2765(9) 0.8088(6) 0.7587(8) 0.066(3) Uani 0.312(11) 1 d D U P A 2
F485 F -0.3186(12) 0.6848(13) 0.7990(9) 0.072(3) Uani 0.312(11) 1 d D U P A 2
F486 F -0.3765(7) 0.6581(12) 0.6793(6) 0.085(5) Uani 0.312(11) 1 d D U P A 2
C1 C 0.4280(10) 0.9739(15) 1.0032(18) 0.106(8) Uani 0.5 1 d D U P B -1
H1A H 0.413250 1.027950 1.041936 0.128 Uiso 0.5 1 calc R U P B -1
H1B H 0.380445 0.953564 0.952790 0.128 Uiso 0.5 1 calc R U P B -1
Cl11 Cl 0.5694(2) 1.0289(3) 0.9978(3) 0.0552(8) Uani 0.5 1 d D U P B -1
Cl12 Cl 0.39426(13) 0.86084(14) 1.02870(9) 0.0454(3) Uani 0.5 1 d D U P B -1
C2 C 0.3401(7) 0.5071(7) 0.6355(6) 0.0433(19) Uani 0.369(2) 1 d D U P C 1
H2A H 0.406406 0.561479 0.675994 0.052 Uiso 0.369(2) 1 calc R U P C 1
H2B H 0.336316 0.533836 0.593361 0.052 Uiso 0.369(2) 1 calc R U P C 1
Cl21 Cl 0.2211(2) 0.4931(2) 0.67402(12) 0.0502(6) Uani 0.369(2) 1 d D U P C 1
Cl22 Cl 0.3574(14) 0.3891(9) 0.5995(9) 0.090(4) Uani 0.369(2) 1 d D U P C 1
C3 C 0.3915(15) 0.5187(10) 0.5960(9) 0.062(4) Uani 0.370(3) 1 d D U P D -2
H3A H 0.319480 0.521543 0.585595 0.074 Uiso 0.370(3) 1 calc R U P D -2
H3B H 0.434874 0.576582 0.645921 0.074 Uiso 0.370(3) 1 calc R U P D -2
Cl31 Cl 0.3643(6) 0.3966(6) 0.6075(3) 0.0375(10) Uani 0.370(3) 1 d D U P D -2
Cl32 Cl 0.4626(4) 0.5477(3) 0.5244(2) 0.0816(11) Uani 0.370(3) 1 d D U P D -2
C4 C 0.370(2) 0.5309(14) 0.6078(9) 0.053(4) Uani 0.262(3) 1 d D U P E 3
H4A H 0.293590 0.523354 0.610111 0.064 Uiso 0.262(3) 1 calc R U P E 3
H4B H 0.420779 0.591492 0.654330 0.064 Uiso 0.262(3) 1 calc R U P E 3
Cl41 Cl 0.3773(17) 0.4144(11) 0.6100(12) 0.091(5) Uani 0.262(3) 1 d D U P E 3
Cl42 Cl 0.4039(4) 0.5614(3) 0.5264(3) 0.0648(12) Uani 0.262(3) 1 d D U P E 3
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C111 Pd1 N10 82.07(9) . . ?
C111 Pd1 N11 173.77(9) . . ?
N10 Pd1 N11 99.88(8) . . ?
C111 Pd1 P1 98.13(8) . . ?
N10 Pd1 P1 167.36(6) . . ?
N11 Pd1 P1 81.27(5) . . ?
C31 P1 C11 107.10(15) . . ?
C31 P1 C21 106.40(13) . . ?
C11 P1 C21 103.21(11) . . ?
C31 P1 Pd1 117.41(12) . . ?
C11 P1 Pd1 96.99(8) . . ?
C21 P1 Pd1 123.06(9) . . ?
C101 N10 C113 118.5(2) . . ?
C101 N10 Pd1 130.32(18) . . ?
C113 N10 Pd1 111.21(16) . . ?
C19 N11 C12 117.40(19) . . ?
C19 N11 Pd1 127.01(15) . . ?
C12 N11 Pd1 115.57(15) . . ?
C19 N12 C18 124.6(2) . . ?
C19 N12 H12 120(2) . . ?
C18 N12 H12 114(2) . . ?
C12 C11 P1 110.78(16) . . ?
C12 C11 H11A 109.5 . . ?
P1 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
P1 C11 H11B 109.5 . . ?
H11A C11 H11B 108.1 . . ?
N11 C12 C13 122.7(2) . . ?
N11 C12 C11 117.0(2) . . ?
C13 C12 C11 120.3(2) . . ?
C14 C13 C12 119.4(2) . . ?
C14 C13 H13 120.3 . . ?
C12 C13 H13 120.3 . . ?
C13 C14 C15 119.5(2) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C14 C15 C19 117.7(2) . . ?
C14 C15 C16 123.7(2) . . ?
C19 C15 C16 118.5(2) . . ?
C17 C16 C15 121.2(2) . . ?
C17 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
C16 C17 C18 121.0(2) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 H17 119.5 . . ?
O1 C18 N12 120.1(2) . . ?
O1 C18 C17 123.8(2) . . ?
N12 C18 C17 116.2(2) . . ?
N11 C19 N12 118.61(19) . . ?
N11 C19 C15 122.9(2) . . ?
N12 C19 C15 118.5(2) . . ?
C23 C21 C22 111.8(2) . . ?
C23 C21 P1 110.76(18) . . ?
C22 C21 P1 112.11(18) . . ?
C23 C21 H21 107.3 . . ?
C22 C21 H21 107.3 . . ?
P1 C21 H21 107.3 . . ?
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 110.0(3) . . ?
C33 C31 P1 111.2(2) . . ?
C32 C31 P1 109.3(3) . . ?
C33 C31 H31 108.8 . . ?
C32 C31 H31 108.8 . . ?
P1 C31 H31 108.8 . . ?
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 122.5(2) . . ?
N10 C101 H101 118.7 . . ?
C102 C101 H101 118.7 . . ?
C103 C102 C101 119.5(3) . . ?
C103 C102 H102 120.2 . . ?
C101 C102 H102 120.2 . . ?
C102 C103 C104 119.2(3) . . ?
C102 C103 H103 120.4 . . ?
C104 C103 H103 120.4 . . ?
C103 C104 C113 117.8(2) . . ?
C103 C104 C105 124.2(3) . . ?
C113 C104 C105 118.0(2) . . ?
C106 C105 C104 121.0(3) . . ?
C106 C105 H105 119.5 . . ?
C104 C105 H105 119.5 . . ?
C105 C106 C107 121.8(2) . . ?
C105 C106 H106 119.1 . . ?
C107 C106 H106 119.1 . . ?
C108 C107 C112 118.2(2) . . ?
C108 C107 C106 123.1(2) . . ?
C112 C107 C106 118.8(2) . . ?
C109 C108 C107 120.1(2) . . ?
C109 C108 H108 119.9 . . ?
C107 C108 H108 119.9 . . ?
C108 C109 C110 121.1(3) . . ?
C108 C109 H109 119.5 . . ?
C110 C109 H109 119.5 . . ?
C111 C110 C109 121.5(3) . . ?
C111 C110 H110 119.2 . . ?
C109 C110 H110 119.2 . . ?
C110 C111 C112 116.8(2) . . ?
C110 C111 Pd1 131.7(2) . . ?
C112 C111 Pd1 111.14(17) . . ?
C111 C112 C107 122.3(2) . . ?
C111 C112 C113 119.1(2) . . ?
C107 C112 C113 118.5(2) . . ?
N10 C113 C104 122.3(2) . . ?
N10 C113 C112 115.8(2) . . ?
C104 C113 C112 121.8(2) . . ?
C021 B1 C031 105.08(18) . . ?
C021 B1 C041 111.01(18) . . ?
C031 B1 C041 114.06(19) . . ?
C021 B1 C011 113.36(19) . . ?
C031 B1 C011 110.77(18) . . ?
C041 B1 C011 102.82(18) . . ?
C016 C011 C012 115.8(2) . . ?
C016 C011 B1 124.5(2) . . ?
C012 C011 B1 119.4(2) . . ?
C013 C012 C011 122.3(2) . . ?
C013 C012 H012 118.9 . . ?
C011 C012 H012 118.9 . . ?
C014 C013 C012 120.9(2) . . ?
C014 C013 C017 118.3(2) . . ?
C012 C013 C017 120.8(2) . . ?
C015 C014 C013 118.0(2) . . ?
C015 C014 H014 121.0 . . ?
C013 C014 H014 121.0 . . ?
C014 C015 C016 121.0(2) . . ?
C014 C015 C018 119.1(2) . . ?
C016 C015 C018 119.9(2) . . ?
C015 C016 C011 122.0(2) . . ?
C015 C016 H016 119.0 . . ?
C011 C016 H016 119.0 . . ?
F172 C017 F171 106.8(2) . . ?
F172 C017 F173 106.9(2) . . ?
F171 C017 F173 105.4(2) . . ?
F172 C017 C013 112.4(2) . . ?
F171 C017 C013 113.1(2) . . ?
F173 C017 C013 111.8(2) . . ?
F182 C018 F183 106.0(2) . . ?
F182 C018 F181 106.0(2) . . ?
F183 C018 F181 105.9(2) . . ?
F182 C018 C015 113.7(2) . . ?
F183 C018 C015 112.7(2) . . ?
F181 C018 C015 111.9(2) . . ?
C026 C021 C022 116.1(2) . . ?
C026 C021 B1 122.0(2) . . ?
C022 C021 B1 121.7(2) . . ?
C023 C022 C021 121.7(2) . . ?
C023 C022 H022 119.2 . . ?
C021 C022 H022 119.2 . . ?
C024 C023 C022 121.4(2) . . ?
C024 C023 C027 117.9(2) . . ?
C022 C023 C027 120.7(2) . . ?
C023 C024 C025 118.0(2) . . ?
C023 C024 H024 121.0 . . ?
C025 C024 H024 121.0 . . ?
C024 C025 C026 120.7(2) . . ?
C024 C025 C028 117.9(2) . . ?
C026 C025 C028 121.4(2) . . ?
C025 C026 C021 122.1(2) . . ?
C025 C026 H026 119.0 . . ?
C021 C026 H026 119.0 . . ?
F272 C027 F273 106.8(3) . . ?
F272 C027 F271 105.7(2) . . ?
F273 C027 F271 105.9(2) . . ?
F272 C027 C023 113.4(2) . . ?
F273 C027 C023 112.2(2) . . ?
F271 C027 C023 112.4(2) . . ?
F282 C028 F281 107.6(2) . . ?
F282 C028 F283 105.5(2) . . ?
F281 C028 F283 105.5(2) . . ?
F282 C028 C025 113.3(2) . . ?
F281 C028 C025 112.2(2) . . ?
F283 C028 C025 112.3(2) . . ?
C036 C031 C032 116.0(2) . . ?
C036 C031 B1 122.9(2) . . ?
C032 C031 B1 120.9(2) . . ?
C033 C032 C031 121.9(2) . . ?
C033 C032 H032 119.0 . . ?
C031 C032 H032 119.0 . . ?
C034 C033 C032 120.9(3) . . ?
C034 C033 C037 117.8(2) . . ?
C032 C033 C037 121.3(3) . . ?
C035 C034 C033 117.9(2) . . ?
C035 C034 H034 121.0 . . ?
C033 C034 H034 121.0 . . ?
C034 C035 C036 121.4(2) . . ?
C034 C035 C038 118.1(2) . . ?
C036 C035 C038 120.3(3) . . ?
C035 C036 C031 121.8(2) . . ?
C035 C036 H036 119.1 . . ?
C031 C036 H036 119.1 . . ?
F373 C037 F372 109.1(4) . . ?
F373 C037 F371 104.8(3) . . ?
F372 C037 F371 105.1(3) . . ?
F373 C037 C033 112.0(3) . . ?
F372 C037 C033 113.3(2) . . ?
F371 C037 C033 111.9(4) . . ?
F382 C038 F381 106.6(3) . . ?
F382 C038 F383 106.7(3) . . ?
F381 C038 F383 105.3(3) . . ?
F382 C038 C035 113.0(2) . . ?
F381 C038 C035 112.8(2) . . ?
F383 C038 C035 112.0(3) . . ?
C042 C041 C046 115.6(2) . . ?
C042 C041 B1 125.3(2) . . ?
C046 C041 B1 118.7(2) . . ?
C043 C042 C041 122.3(2) . . ?
C043 C042 H042 118.9 . . ?
C041 C042 H042 118.9 . . ?
C044 C043 C042 121.1(2) . . ?
C044 C043 C047 119.1(2) . . ?
C042 C043 C047 119.8(2) . . ?
C045 C044 C043 117.6(2) . . ?
C045 C044 H044 121.2 . . ?
C043 C044 H044 121.2 . . ?
C044 C045 C046 121.6(2) . . ?
C044 C045 C048 118.6(2) . . ?
C046 C045 C048 119.7(2) . . ?
C045 C046 C041 121.7(2) . . ?
C045 C046 H046 119.1 . . ?
C041 C046 H046 119.1 . . ?
F472 C047 F471 107.2(3) . . ?
F472 C047 F473 105.9(2) . . ?
F471 C047 F473 105.8(2) . . ?
F472 C047 C043 112.6(2) . . ?
F471 C047 C043 112.1(2) . . ?
F473 C047 C043 112.9(2) . . ?
F485 C048 F486 115.3(8) . . ?
F481 C048 F483 107.2(4) . . ?
F481 C048 F482 105.3(4) . . ?
F483 C048 F482 101.8(4) . . ?
F485 C048 F484 105.9(8) . . ?
F486 C048 F484 100.3(7) . . ?
F485 C048 C045 114.0(6) . . ?
F481 C048 C045 115.8(3) . . ?
F486 C048 C045 112.2(4) . . ?
F483 C048 C045 111.4(3) . . ?
F482 C048 C045 114.2(3) . . ?
F484 C048 C045 107.6(5) . . ?
Cl12 C1 Cl11 111.0(6) . . ?
Cl12 C1 H1A 109.4 . . ?
Cl11 C1 H1A 109.4 . . ?
Cl12 C1 H1B 109.4 . . ?
Cl11 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
Cl21 C2 Cl22 114.6(7) . . ?
Cl21 C2 H2A 108.6 . . ?
Cl22 C2 H2A 108.6 . . ?
Cl21 C2 H2B 108.6 . . ?
Cl22 C2 H2B 108.6 . . ?
H2A C2 H2B 107.6 . . ?
Cl32 C3 Cl31 118.7(7) . . ?
Cl32 C3 H3A 107.6 . . ?
Cl31 C3 H3A 107.6 . . ?
Cl32 C3 H3B 107.6 . . ?
Cl31 C3 H3B 107.6 . . ?
H3A C3 H3B 107.1 . . ?
Cl42 C4 Cl41 114.9(11) . . ?
Cl42 C4 H4A 108.5 . . ?
Cl41 C4 H4A 108.5 . . ?
Cl42 C4 H4B 108.5 . . ?
Cl41 C4 H4B 108.5 . . ?
H4A C4 H4B 107.5 . . ?
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 C111 2.002(2) . ?
Pd1 N10 2.122(2) . ?
Pd1 N11 2.1959(19) . ?
Pd1 P1 2.2317(6) . ?
P1 C31 1.830(3) . ?
P1 C11 1.832(2) . ?
P1 C21 1.837(2) . ?
O1 C18 1.232(3) . ?
N10 C101 1.329(3) . ?
N10 C113 1.364(3) . ?
N11 C19 1.350(3) . ?
N11 C12 1.353(3) . ?
N12 C19 1.368(3) . ?
N12 C18 1.383(3) . ?
N12 H12 0.82(4) . ?
C11 C12 1.495(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.388(3) . ?
C13 C14 1.374(4) . ?
C13 H13 0.9500 . ?
C14 C15 1.393(3) . ?
C14 H14 0.9500 . ?
C15 C19 1.409(3) . ?
C15 C16 1.439(3) . ?
C16 C17 1.337(4) . ?
C16 H16 0.9500 . ?
C17 C18 1.450(3) . ?
C17 H17 0.9500 . ?
C21 C23 1.530(4) . ?
C21 C22 1.533(4) . ?
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 1.533(4) . ?
C31 C32 1.536(5) . ?
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 1.401(4) . ?
C101 H101 0.9500 . ?
C102 C103 1.374(4) . ?
C102 H102 0.9500 . ?
C103 C104 1.406(4) . ?
C103 H103 0.9500 . ?
C104 C113 1.408(4) . ?
C104 C105 1.437(4) . ?
C105 C106 1.346(4) . ?
C105 H105 0.9500 . ?
C106 C107 1.440(4) . ?
C106 H106 0.9500 . ?
C107 C108 1.401(4) . ?
C107 C112 1.420(3) . ?
C108 C109 1.369(4) . ?
C108 H108 0.9500 . ?
C109 C110 1.412(4) . ?
C109 H109 0.9500 . ?
C110 C111 1.380(4) . ?
C110 H110 0.9500 . ?
C111 C112 1.419(4) . ?
C112 C113 1.424(3) . ?
B1 C021 1.636(3) . ?
B1 C031 1.639(3) . ?
B1 C041 1.641(3) . ?
B1 C011 1.644(3) . ?
C011 C016 1.400(3) . ?
C011 C012 1.401(3) . ?
C012 C013 1.388(3) . ?
C012 H012 0.9500 . ?
C013 C014 1.387(3) . ?
C013 C017 1.501(3) . ?
C014 C015 1.384(3) . ?
C014 H014 0.9500 . ?
C015 C016 1.395(3) . ?
C015 C018 1.494(3) . ?
C016 H016 0.9500 . ?
C017 F172 1.330(3) . ?
C017 F171 1.332(3) . ?
C017 F173 1.340(3) . ?
C018 F182 1.324(3) . ?
C018 F183 1.337(3) . ?
C018 F181 1.337(3) . ?
C021 C026 1.398(3) . ?
C021 C022 1.402(3) . ?
C022 C023 1.386(3) . ?
C022 H022 0.9500 . ?
C023 C024 1.381(3) . ?
C023 C027 1.503(4) . ?
C024 C025 1.389(3) . ?
C024 H024 0.9500 . ?
C025 C026 1.391(3) . ?
C025 C028 1.498(3) . ?
C026 H026 0.9500 . ?
C027 F272 1.328(3) . ?
C027 F273 1.335(3) . ?
C027 F271 1.337(3) . ?
C028 F282 1.332(3) . ?
C028 F281 1.336(3) . ?
C028 F283 1.341(3) . ?
C031 C036 1.402(3) . ?
C031 C032 1.402(3) . ?
C032 C033 1.394(3) . ?
C032 H032 0.9500 . ?
C033 C034 1.390(4) . ?
C033 C037 1.497(4) . ?
C034 C035 1.378(4) . ?
C034 H034 0.9500 . ?
C035 C036 1.392(3) . ?
C035 C038 1.496(4) . ?
C036 H036 0.9500 . ?
C037 F373 1.324(5) . ?
C037 F372 1.327(4) . ?
C037 F371 1.338(5) . ?
C038 F382 1.330(4) . ?
C038 F381 1.337(3) . ?
C038 F383 1.341(4) . ?
C041 C042 1.399(3) . ?
C041 C046 1.409(3) . ?
C042 C043 1.391(3) . ?
C042 H042 0.9500 . ?
C043 C044 1.386(4) . ?
C043 C047 1.499(4) . ?
C044 C045 1.382(4) . ?
C044 H044 0.9500 . ?
C045 C046 1.388(4) . ?
C045 C048 1.502(4) . ?
C046 H046 0.9500 . ?
C047 F472 1.329(3) . ?
C047 F471 1.338(3) . ?
C047 F473 1.339(3) . ?
C048 F485 1.245(10) . ?
C048 F481 1.286(5) . ?
C048 F486 1.337(8) . ?
C048 F483 1.349(4) . ?
C048 F482 1.351(5) . ?
C048 F484 1.355(8) . ?
C1 Cl12 1.767(8) . ?
C1 Cl11 1.770(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 Cl21 1.760(6) . ?
C2 Cl22 1.765(7) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 Cl32 1.762(7) . ?
C3 Cl31 1.769(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 Cl42 1.759(8) . ?
C4 Cl41 1.762(8) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N12 H12 O1 0.82(4) 1.96(4) 2.765(3) 167(3) 2_676 yes
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
C31 P1 C11 C12 -79.2(2) . . . . ?
C21 P1 C11 C12 168.68(18) . . . . ?
Pd1 P1 C11 C12 42.28(18) . . . . ?
C19 N11 C12 C13 -5.2(3) . . . . ?
Pd1 N11 C12 C13 176.54(19) . . . . ?
C19 N11 C12 C11 172.7(2) . . . . ?
Pd1 N11 C12 C11 -5.6(3) . . . . ?
P1 C11 C12 N11 -26.6(3) . . . . ?
P1 C11 C12 C13 151.3(2) . . . . ?
N11 C12 C13 C14 -0.4(4) . . . . ?
C11 C12 C13 C14 -178.2(2) . . . . ?
C12 C13 C14 C15 4.1(4) . . . . ?
C13 C14 C15 C19 -2.2(4) . . . . ?
C13 C14 C15 C16 175.6(2) . . . . ?
C14 C15 C16 C17 -176.6(3) . . . . ?
C19 C15 C16 C17 1.1(4) . . . . ?
C15 C16 C17 C18 1.1(4) . . . . ?
C19 N12 C18 O1 179.2(2) . . . . ?
C19 N12 C18 C17 -0.9(4) . . . . ?
C16 C17 C18 O1 178.6(3) . . . . ?
C16 C17 C18 N12 -1.3(4) . . . . ?
C12 N11 C19 N12 -171.2(2) . . . . ?
Pd1 N11 C19 N12 6.8(3) . . . . ?
C12 N11 C19 C15 7.2(3) . . . . ?
Pd1 N11 C19 C15 -174.73(17) . . . . ?
C18 N12 C19 N11 -178.4(2) . . . . ?
C18 N12 C19 C15 3.1(4) . . . . ?
C14 C15 C19 N11 -3.7(4) . . . . ?
C16 C15 C19 N11 178.4(2) . . . . ?
C14 C15 C19 N12 174.8(2) . . . . ?
C16 C15 C19 N12 -3.1(3) . . . . ?
C31 P1 C21 C23 176.2(2) . . . . ?
C11 P1 C21 C23 -71.2(2) . . . . ?
Pd1 P1 C21 C23 36.4(2) . . . . ?
C31 P1 C21 C22 -58.1(2) . . . . ?
C11 P1 C21 C22 54.4(2) . . . . ?
Pd1 P1 C21 C22 162.02(16) . . . . ?
C11 P1 C31 C33 64.0(3) . . . . ?
C21 P1 C31 C33 173.8(2) . . . . ?
Pd1 P1 C31 C33 -43.7(3) . . . . ?
C11 P1 C31 C32 -174.4(3) . . . . ?
C21 P1 C31 C32 -64.5(3) . . . . ?
Pd1 P1 C31 C32 77.9(3) . . . . ?
C113 N10 C101 C102 3.2(4) . . . . ?
Pd1 N10 C101 C102 -177.12(19) . . . . ?
N10 C101 C102 C103 -1.0(4) . . . . ?
C101 C102 C103 C104 -1.1(4) . . . . ?
C102 C103 C104 C113 0.9(4) . . . . ?
C102 C103 C104 C105 -177.9(2) . . . . ?
C103 C104 C105 C106 178.5(2) . . . . ?
C113 C104 C105 C106 -0.3(4) . . . . ?
C104 C105 C106 C107 -1.0(4) . . . . ?
C105 C106 C107 C108 -177.1(2) . . . . ?
C105 C106 C107 C112 1.2(4) . . . . ?
C112 C107 C108 C109 0.2(4) . . . . ?
C106 C107 C108 C109 178.5(3) . . . . ?
C107 C108 C109 C110 0.0(4) . . . . ?
C108 C109 C110 C111 -0.4(5) . . . . ?
C109 C110 C111 C112 0.6(4) . . . . ?
C109 C110 C111 Pd1 173.2(2) . . . . ?
C110 C111 C112 C107 -0.4(4) . . . . ?
Pd1 C111 C112 C107 -174.53(18) . . . . ?
C110 C111 C112 C113 -178.7(2) . . . . ?
Pd1 C111 C112 C113 7.2(3) . . . . ?
C108 C107 C112 C111 0.0(4) . . . . ?
C106 C107 C112 C111 -178.3(2) . . . . ?
C108 C107 C112 C113 178.3(2) . . . . ?
C106 C107 C112 C113 0.0(3) . . . . ?
C101 N10 C113 C104 -3.4(3) . . . . ?
Pd1 N10 C113 C104 176.88(18) . . . . ?
C101 N10 C113 C112 175.5(2) . . . . ?
Pd1 N10 C113 C112 -4.2(2) . . . . ?
C103 C104 C113 N10 1.4(3) . . . . ?
C105 C104 C113 N10 -179.7(2) . . . . ?
C103 C104 C113 C112 -177.5(2) . . . . ?
C105 C104 C113 C112 1.4(3) . . . . ?
C111 C112 C113 N10 -1.8(3) . . . . ?
C107 C112 C113 N10 179.8(2) . . . . ?
C111 C112 C113 C104 177.1(2) . . . . ?
C107 C112 C113 C104 -1.2(3) . . . . ?
C021 B1 C011 C016 26.1(3) . . . . ?
C031 B1 C011 C016 143.9(2) . . . . ?
C041 B1 C011 C016 -93.8(3) . . . . ?
C021 B1 C011 C012 -160.8(2) . . . . ?
C031 B1 C011 C012 -43.0(3) . . . . ?
C041 B1 C011 C012 79.3(2) . . . . ?
C016 C011 C012 C013 -0.6(4) . . . . ?
B1 C011 C012 C013 -174.2(2) . . . . ?
C011 C012 C013 C014 -1.6(4) . . . . ?
C011 C012 C013 C017 177.3(2) . . . . ?
C012 C013 C014 C015 2.0(4) . . . . ?
C017 C013 C014 C015 -176.9(2) . . . . ?
C013 C014 C015 C016 -0.4(4) . . . . ?
C013 C014 C015 C018 177.0(2) . . . . ?
C014 C015 C016 C011 -1.7(4) . . . . ?
C018 C015 C016 C011 -179.1(2) . . . . ?
C012 C011 C016 C015 2.2(3) . . . . ?
B1 C011 C016 C015 175.5(2) . . . . ?
C014 C013 C017 F172 175.7(3) . . . . ?
C012 C013 C017 F172 -3.2(4) . . . . ?
C014 C013 C017 F171 -63.3(3) . . . . ?
C012 C013 C017 F171 117.8(3) . . . . ?
C014 C013 C017 F173 55.5(3) . . . . ?
C012 C013 C017 F173 -123.4(3) . . . . ?
C014 C015 C018 F182 151.9(2) . . . . ?
C016 C015 C018 F182 -30.7(3) . . . . ?
C014 C015 C018 F183 31.2(3) . . . . ?
C016 C015 C018 F183 -151.3(2) . . . . ?
C014 C015 C018 F181 -88.0(3) . . . . ?
C016 C015 C018 F181 89.4(3) . . . . ?
C031 B1 C021 C026 89.4(2) . . . . ?
C041 B1 C021 C026 -34.3(3) . . . . ?
C011 B1 C021 C026 -149.5(2) . . . . ?
C031 B1 C021 C022 -85.8(3) . . . . ?
C041 B1 C021 C022 150.5(2) . . . . ?
C011 B1 C021 C022 35.3(3) . . . . ?
C026 C021 C022 C023 1.9(3) . . . . ?
B1 C021 C022 C023 177.4(2) . . . . ?
C021 C022 C023 C024 -1.5(4) . . . . ?
C021 C022 C023 C027 178.3(2) . . . . ?
C022 C023 C024 C025 0.0(4) . . . . ?
C027 C023 C024 C025 -179.8(2) . . . . ?
C023 C024 C025 C026 0.9(4) . . . . ?
C023 C024 C025 C028 -177.4(2) . . . . ?
C024 C025 C026 C021 -0.5(4) . . . . ?
C028 C025 C026 C021 177.8(2) . . . . ?
C022 C021 C026 C025 -0.9(3) . . . . ?
B1 C021 C026 C025 -176.4(2) . . . . ?
C024 C023 C027 F272 174.7(2) . . . . ?
C022 C023 C027 F272 -5.1(4) . . . . ?
C024 C023 C027 F273 53.6(3) . . . . ?
C022 C023 C027 F273 -126.2(3) . . . . ?
C024 C023 C027 F271 -65.6(3) . . . . ?
C022 C023 C027 F271 114.6(3) . . . . ?
C024 C025 C028 F282 -170.0(2) . . . . ?
C026 C025 C028 F282 11.7(3) . . . . ?
C024 C025 C028 F281 -47.9(3) . . . . ?
C026 C025 C028 F281 133.7(2) . . . . ?
C024 C025 C028 F283 70.6(3) . . . . ?
C026 C025 C028 F283 -107.7(3) . . . . ?
C021 B1 C031 C036 -86.8(3) . . . . ?
C041 B1 C031 C036 35.0(3) . . . . ?
C011 B1 C031 C036 150.4(2) . . . . ?
C021 B1 C031 C032 87.8(3) . . . . ?
C041 B1 C031 C032 -150.4(2) . . . . ?
C011 B1 C031 C032 -34.9(3) . . . . ?
C036 C031 C032 C033 0.3(4) . . . . ?
B1 C031 C032 C033 -174.7(2) . . . . ?
C031 C032 C033 C034 -2.2(4) . . . . ?
C031 C032 C033 C037 178.9(3) . . . . ?
C032 C033 C034 C035 1.7(4) . . . . ?
C037 C033 C034 C035 -179.4(3) . . . . ?
C033 C034 C035 C036 0.6(4) . . . . ?
C033 C034 C035 C038 -176.1(3) . . . . ?
C034 C035 C036 C031 -2.5(4) . . . . ?
C038 C035 C036 C031 174.1(2) . . . . ?
C032 C031 C036 C035 2.0(3) . . . . ?
B1 C031 C036 C035 176.9(2) . . . . ?
C034 C033 C037 F373 56.2(4) . . . . ?
C032 C033 C037 F373 -124.9(3) . . . . ?
C034 C033 C037 F372 -179.8(3) . . . . ?
C032 C033 C037 F372 -0.9(5) . . . . ?
C034 C033 C037 F371 -61.2(4) . . . . ?
C032 C033 C037 F371 117.7(3) . . . . ?
C034 C035 C038 F382 -172.5(3) . . . . ?
C036 C035 C038 F382 10.7(4) . . . . ?
C034 C035 C038 F381 -51.6(4) . . . . ?
C036 C035 C038 F381 131.7(3) . . . . ?
C034 C035 C038 F383 67.0(3) . . . . ?
C036 C035 C038 F383 -109.8(3) . . . . ?
C021 B1 C041 C042 139.9(2) . . . . ?
C031 B1 C041 C042 21.4(3) . . . . ?
C011 B1 C041 C042 -98.6(2) . . . . ?
C021 B1 C041 C046 -47.9(3) . . . . ?
C031 B1 C041 C046 -166.35(19) . . . . ?
C011 B1 C041 C046 73.7(2) . . . . ?
C046 C041 C042 C043 1.5(3) . . . . ?
B1 C041 C042 C043 173.9(2) . . . . ?
C041 C042 C043 C044 -2.0(4) . . . . ?
C041 C042 C043 C047 -179.3(2) . . . . ?
C042 C043 C044 C045 0.6(4) . . . . ?
C047 C043 C044 C045 177.9(2) . . . . ?
C043 C044 C045 C046 1.2(4) . . . . ?
C043 C044 C045 C048 -176.2(2) . . . . ?
C044 C045 C046 C041 -1.7(4) . . . . ?
C048 C045 C046 C041 175.6(2) . . . . ?
C042 C041 C046 C045 0.4(3) . . . . ?
B1 C041 C046 C045 -172.6(2) . . . . ?
C044 C043 C047 F472 147.6(2) . . . . ?
C042 C043 C047 F472 -35.0(3) . . . . ?
C044 C043 C047 F471 -91.5(3) . . . . ?
C042 C043 C047 F471 85.8(3) . . . . ?
C044 C043 C047 F473 27.9(3) . . . . ?
C042 C043 C047 F473 -154.8(2) . . . . ?
C044 C045 C048 F485 146.2(10) . . . . ?
C046 C045 C048 F485 -31.3(10) . . . . ?
C044 C045 C048 F481 -60.2(6) . . . . ?
C046 C045 C048 F481 122.4(5) . . . . ?
C044 C045 C048 F486 12.8(10) . . . . ?
C046 C045 C048 F486 -164.6(10) . . . . ?
C044 C045 C048 F483 62.6(4) . . . . ?
C046 C045 C048 F483 -114.8(4) . . . . ?
C044 C045 C048 F482 177.3(4) . . . . ?
C046 C045 C048 F482 -0.2(5) . . . . ?
C044 C045 C048 F484 -96.6(7) . . . . ?
C046 C045 C048 F484 85.9(7) . . . . ?
