#------------------------------------------------------------------------------
#$Date: 2020-04-01 03:04:01 +0300 (Wed, 01 Apr 2020) $
#$Revision: 249890 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/76/1557694.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_1557694
loop_
_publ_author_name
'Stadler, Sonja M.'
'Göttker-Schnetmann, Inigo'
'Fuchs, Amelie S.'
'Fischer, Stephan R. R.'
'Mecking, Stefan'
_publ_section_title
;
 Catalytic Chain Transfer Polymerization to Functional Reactive End Groups
 for Controlled Free Radical Growth
;
_journal_name_full               Macromolecules
_journal_paper_doi               10.1021/acs.macromol.0c00241
_journal_year                    2020
_chemical_formula_moiety         'C31 H46 N3 Pd, C32 H12 B F24'
_chemical_formula_sum            'C63 H58 B F24 N3 Pd'
_chemical_formula_weight         1430.33
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-11-29
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                93.278(3)
_cell_angle_beta                 98.104(3)
_cell_angle_gamma                98.439(3)
_cell_formula_units_Z            2
_cell_length_a                   12.7207(5)
_cell_length_b                   15.1193(7)
_cell_length_c                   16.6268(6)
_cell_measurement_reflns_used    20349
_cell_measurement_temperature    100
_cell_measurement_theta_max      27.21
_cell_measurement_theta_min      1.77
_cell_volume                     3121.7(2)
_computing_cell_refinement
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_collection
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_data_reduction
;
X-Area Integrate 1.74.2.0 (STOE, 2018)
X-Area LANA 1.75.3.0 (STOE, 2018)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.15
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_details
;
 246 frames, detector distance = 120 mm
;
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_unetI/netI     0.0286
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            27373
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.825
_diffrn_reflns_theta_min         1.899
_diffrn_source
'Sealed Mo X-ray tube, 12 x 0.4 mm long-fine focus'
_exptl_absorpt_coefficient_mu    0.411
_exptl_absorpt_correction_T_max  0.9398
_exptl_absorpt_correction_T_min  0.7210
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.837
_refine_diff_density_min         -0.697
_refine_diff_density_rms         0.070
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     862
_refine_ls_number_reflns         13210
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0381P)²+4.8170P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0946
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11223
_reflns_number_total             13210
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ma0c00241_si_003.cif
_cod_data_source_block           ssp196
_cod_database_code               1557694
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H1A,H1B,H1C} of C1, {H11A,H11B,H11C} of C11, {H27A,H27B,
  H27C} of C27, {H26A,H26B,H26C} of C26, {H29A,H29B,H29C} of C29, {H14A,H14B,
  H14C} of C14, {H13A,H13B,H13C} of C13, {H17A,H17B,H17C} of C17, {H24A,H24B,
  H24C} of C24
 At 1.5 times of:
  {H64A,H64B,H64C} of C64, {H66A,H66B,H66C} of C66, {H31A,H31B,H31C} of C31,
  {H8A,H8B,H8C} of C8, {H10A,H10B,H10C} of C10
2. Shared sites
{C9, C65}
3. Uiso/Uaniso restraints and constraints
Uanis(C9) = Uanis(C65)
4. Others
 Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(H64C)=Sof(C65)=Sof(H65)=Sof(C66)=Sof(H66A)=
 Sof(H66B)=Sof(H66C)=1-FVAR(1)
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=Sof(H9)=Sof(C10)=Sof(H10A)=
 Sof(H10B)=Sof(H10C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C9(H9), C12(H12), C25(H25), C28(H28), C65(H65)
5.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C20(H20), C21(H21), C22(H22), C33(H33), C35(H35),
 C37(H37), C41(H41), C43(H43), C45(H45), C49(H49), C51(H51), C53(H53), C57(H57),
  C59(H59), C61(H61)
5.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C17(H17A,H17B,H17C), C24(H24A,H24B,
 H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C), C31(H31A,
 H31B,H31C), C64(H64A,H64B,H64C), C66(H66A,H66B,H66C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
C1 C 0.2003(2) 0.94490(16) 0.38002(16) 0.0254(5) Uani 1 1 d . . . . .
H1A H 0.277487 0.965570 0.396461 0.030 Uiso 1 1 calc GR . . . .
H1B H 0.164844 0.940629 0.428592 0.030 Uiso 1 1 calc GR . . . .
H1C H 0.169597 0.987597 0.345053 0.030 Uiso 1 1 calc GR . . . .
C2 C 0.1878(2) 0.62109(15) 0.26732(15) 0.0202(5) Uani 1 1 d . . . . .
C3 C 0.1337(3) 0.56300(18) 0.3164(2) 0.0382(7) Uani 1 1 d . . . . .
C4 C 0.1873(3) 0.49653(18) 0.34942(18) 0.0414(8) Uani 1 1 d . . . . .
H4 H 0.153348 0.456994 0.383779 0.050 Uiso 1 1 calc R . . . .
C5 C 0.2877(3) 0.48696(18) 0.3335(2) 0.0409(8) Uani 1 1 d . . . . .
H5 H 0.323495 0.441859 0.357487 0.049 Uiso 1 1 calc R . . . .
C6 C 0.3368(2) 0.54253(19) 0.2827(2) 0.0430(8) Uani 1 1 d . . . . .
H6 H 0.405495 0.533805 0.270491 0.052 Uiso 1 1 calc R . . . .
C7 C 0.2885(2) 0.61137(17) 0.24880(18) 0.0280(6) Uani 1 1 d . . . . .
C8 C -0.0072(5) 0.6194(4) 0.3907(4) 0.0360(15) Uani 0.520(6) 1 d . . P A 1
H8A H 0.008000 0.591178 0.441825 0.054 Uiso 0.520(6) 1 calc GR . P A 1
H8B H -0.084395 0.621800 0.378825 0.054 Uiso 0.520(6) 1 calc GR . P A 1
H8C H 0.033085 0.680355 0.395964 0.054 Uiso 0.520(6) 1 calc GR . P A 1
C9 C 0.0217(6) 0.5721(3) 0.3311(5) 0.113(3) Uani 0.520(6) 1 d . . P A 1
H9 H -0.001026 0.607034 0.284159 0.136 Uiso 0.520(6) 1 calc R . P A 1
C10 C -0.0658(4) 0.4732(4) 0.3050(4) 0.0378(16) Uani 0.520(6) 1 d . . P A 1
H10A H -0.056025 0.432522 0.348292 0.057 Uiso 0.520(6) 1 calc GR . P A 1
H10B H -0.051223 0.445198 0.253910 0.057 Uiso 0.520(6) 1 calc GR . P A 1
H10C H -0.139870 0.485587 0.297830 0.057 Uiso 0.520(6) 1 calc GR . P A 1
C11 C 0.4540(3) 0.7198(2) 0.2364(2) 0.0492(9) Uani 1 1 d . . . . .
H11A H 0.487766 0.759380 0.199407 0.059 Uiso 1 1 calc GR . . . .
H11B H 0.500666 0.675844 0.252893 0.059 Uiso 1 1 calc GR . . . .
H11C H 0.443278 0.755599 0.284707 0.059 Uiso 1 1 calc GR . . . .
C12 C 0.3457(2) 0.67107(19) 0.1929(2) 0.0391(8) Uani 1 1 d . . . . .
H12 H 0.299933 0.717358 0.176589 0.047 Uiso 1 1 calc R . . . .
C13 C 0.3589(3) 0.6171(2) 0.1157(2) 0.0455(8) Uani 1 1 d . . . . .
H13A H 0.287851 0.590410 0.086530 0.055 Uiso 1 1 calc GR . . . .
H13B H 0.400850 0.569383 0.130217 0.055 Uiso 1 1 calc GR . . . .
H13C H 0.396282 0.656721 0.080607 0.055 Uiso 1 1 calc GR . . . .
C14 C 0.0444(2) 0.62572(16) 0.11291(15) 0.0234(5) Uani 1 1 d . . . . .
H14A H 0.060173 0.647003 0.060664 0.028 Uiso 1 1 calc GR . . . .
H14B H -0.032806 0.604208 0.108842 0.028 Uiso 1 1 calc GR . . . .
H14C H 0.084525 0.576617 0.126500 0.028 Uiso 1 1 calc GR . . . .
C15 C 0.07704(18) 0.70104(15) 0.17813(14) 0.0175(5) Uani 1 1 d . . . . .
C16 C 0.02958(18) 0.78601(15) 0.17024(14) 0.0172(4) Uani 1 1 d . . . . .
C17 C -0.05558(19) 0.79037(16) 0.09956(15) 0.0210(5) Uani 1 1 d . . . . .
H17A H -0.113529 0.739531 0.097871 0.025 Uiso 1 1 calc GR . . . .
H17B H -0.024597 0.787823 0.048901 0.025 Uiso 1 1 calc GR . . . .
H17C H -0.084484 0.846604 0.105504 0.025 Uiso 1 1 calc GR . . . .
C18 C 0.01273(18) 0.92872(15) 0.22859(14) 0.0170(4) Uani 1 1 d . . . . .
C19 C 0.04103(18) 0.99783(15) 0.17890(14) 0.0187(5) Uani 1 1 d . . . . .
C20 C -0.0136(2) 1.07109(16) 0.18170(16) 0.0240(5) Uani 1 1 d . . . . .
H20 H 0.003435 1.119283 0.149155 0.029 Uiso 1 1 calc R . . . .
C21 C -0.0921(2) 1.07504(18) 0.23090(17) 0.0291(6) Uani 1 1 d . . . . .
H21 H -0.129860 1.124788 0.230437 0.035 Uiso 1 1 calc R . . . .
C22 C -0.1159(2) 1.00731(18) 0.28060(17) 0.0274(6) Uani 1 1 d . . . . .
H22 H -0.169365 1.011357 0.314554 0.033 Uiso 1 1 calc R . . . .
C23 C -0.06262(19) 0.93289(16) 0.28187(15) 0.0215(5) Uani 1 1 d . . . . .
C24 C 0.2396(2) 1.00267(18) 0.17336(16) 0.0255(5) Uani 1 1 d . . . . .
H24A H 0.292552 1.001130 0.136018 0.031 Uiso 1 1 calc GR . . . .
H24B H 0.243105 0.953096 0.208633 0.031 Uiso 1 1 calc GR . . . .
H24C H 0.255363 1.059811 0.206910 0.031 Uiso 1 1 calc GR . . . .
C25 C 0.12657(19) 0.99321(16) 0.12406(15) 0.0198(5) Uani 1 1 d . . . . .
H25 H 0.111025 0.932548 0.093755 0.024 Uiso 1 1 calc R . . . .
C26 C 0.1260(2) 1.06265(18) 0.06078(17) 0.0286(6) Uani 1 1 d . . . . .
H26A H 0.155340 1.122277 0.087719 0.034 Uiso 1 1 calc GR . . . .
H26B H 0.052101 1.062519 0.034294 0.034 Uiso 1 1 calc GR . . . .
H26C H 0.170216 1.047698 0.019764 0.034 Uiso 1 1 calc GR . . . .
C27 C -0.1815(3) 0.7889(2) 0.29678(19) 0.0431(8) Uani 1 1 d . . . . .
H27A H -0.196144 0.742122 0.333929 0.052 Uiso 1 1 calc GR . . . .
H27B H -0.163135 0.762070 0.246587 0.052 Uiso 1 1 calc GR . . . .
H27C H -0.245561 0.817437 0.283665 0.052 Uiso 1 1 calc GR . . . .
C28 C -0.0878(2) 0.85915(17) 0.33749(16) 0.0244(5) Uani 1 1 d . . . . .
H28 H -0.023200 0.828512 0.347296 0.029 Uiso 1 1 calc R . . . .
C29 C -0.1095(2) 0.8944(2) 0.42040(17) 0.0318(6) Uani 1 1 d . . . . .
H29A H -0.112195 0.845856 0.456972 0.038 Uiso 1 1 calc GR . . . .
H29B H -0.178388 0.916937 0.413873 0.038 Uiso 1 1 calc GR . . . .
H29C H -0.051789 0.943235 0.443604 0.038 Uiso 1 1 calc GR . . . .
C30 C 0.3601(2) 0.7665(2) 0.44033(16) 0.0304(6) Uani 1 1 d . . . . .
C31 C 0.4471(3) 0.7361(3) 0.4932(2) 0.0558(10) Uani 1 1 d . . . . .
H31A H 0.440995 0.670734 0.484688 0.084 Uiso 1 1 calc GR . . . .
H31B H 0.442218 0.752725 0.550274 0.084 Uiso 1 1 calc GR . . . .
H31C H 0.516416 0.764314 0.480265 0.084 Uiso 1 1 calc GR . . . .
C32 C 0.42221(19) 0.79135(16) 0.72775(15) 0.0202(5) Uani 1 1 d . . . . .
C33 C 0.46429(19) 0.88065(16) 0.71608(15) 0.0212(5) Uani 1 1 d . . . . .
H33 H 0.532045 0.906686 0.745995 0.025 Uiso 1 1 calc R . . . .
C34 C 0.4104(2) 0.93158(17) 0.66265(15) 0.0225(5) Uani 1 1 d . . . . .
C35 C 0.3101(2) 0.89703(18) 0.61867(16) 0.0248(5) Uani 1 1 d . . . . .
H35 H 0.273919 0.931290 0.580800 0.030 Uiso 1 1 calc R . . . .
C36 C 0.26478(19) 0.81129(18) 0.63177(15) 0.0246(5) Uani 1 1 d . . . . .
C37 C 0.31968(19) 0.75943(17) 0.68480(15) 0.0233(5) Uani 1 1 d . . . . .
H37 H 0.286367 0.700533 0.691978 0.028 Uiso 1 1 calc R . . . .
C38 C 0.4598(2) 1.02530(18) 0.65038(17) 0.0293(6) Uani 1 1 d . . . . .
C39 C 0.1559(2) 0.7703(2) 0.58793(18) 0.0362(7) Uani 1 1 d . . . . .
C40 C 0.43550(18) 0.62716(16) 0.77969(15) 0.0199(5) Uani 1 1 d . . . . .
C41 C 0.42123(19) 0.58243(17) 0.70194(15) 0.0217(5) Uani 1 1 d . . . . .
H41 H 0.442289 0.614891 0.658058 0.026 Uiso 1 1 calc R . . . .
C42 C 0.37741(19) 0.49236(17) 0.68662(16) 0.0230(5) Uani 1 1 d . . . . .
C43 C 0.34724(19) 0.44222(17) 0.74926(16) 0.0234(5) Uani 1 1 d . . . . .
H43 H 0.316386 0.380758 0.739033 0.028 Uiso 1 1 calc R . . . .
C44 C 0.36339(19) 0.48435(17) 0.82702(16) 0.0235(5) Uani 1 1 d . . . . .
C45 C 0.40687(19) 0.57486(17) 0.84228(15) 0.0227(5) Uani 1 1 d . . . . .
H45 H 0.417312 0.601691 0.896465 0.027 Uiso 1 1 calc R . . . .
C46 C 0.3596(2) 0.45001(18) 0.60110(17) 0.0280(6) Uani 1 1 d . . . . .
C47 C 0.3294(2) 0.43238(19) 0.89576(17) 0.0309(6) Uani 1 1 d . . . . .
C48 C 0.47364(19) 0.77691(15) 0.88256(15) 0.0194(5) Uani 1 1 d . . . . .
C49 C 0.36891(19) 0.77041(16) 0.90150(15) 0.0209(5) Uani 1 1 d . . . . .
H49 H 0.310889 0.740784 0.862391 0.025 Uiso 1 1 calc R . . . .
C50 C 0.34678(19) 0.80530(16) 0.97459(15) 0.0214(5) Uani 1 1 d . . . . .
C51 C 0.4284(2) 0.85039(16) 1.03335(15) 0.0228(5) Uani 1 1 d . . . . .
H51 H 0.413321 0.874762 1.083658 0.027 Uiso 1 1 calc R . . . .
C52 C 0.53241(19) 0.85854(16) 1.01594(15) 0.0212(5) Uani 1 1 d . . . . .
C53 C 0.55475(19) 0.82284(16) 0.94227(15) 0.0216(5) Uani 1 1 d . . . . .
H53 H 0.627129 0.829897 0.932320 0.026 Uiso 1 1 calc R . . . .
C54 C 0.2324(2) 0.79407(18) 0.98901(16) 0.0258(5) Uani 1 1 d . . . . .
C55 C 0.6235(2) 0.90721(18) 1.07749(16) 0.0271(6) Uani 1 1 d . . . . .
C56 C 0.61262(18) 0.73611(15) 0.77788(14) 0.0183(5) Uani 1 1 d . . . . .
C57 C 0.68512(19) 0.69965(15) 0.83281(14) 0.0190(5) Uani 1 1 d . . . . .
H57 H 0.662558 0.678283 0.881230 0.023 Uiso 1 1 calc R . . . .
C58 C 0.78886(19) 0.69373(15) 0.81878(15) 0.0201(5) Uani 1 1 d . . . . .
C59 C 0.82503(19) 0.72322(16) 0.74838(15) 0.0201(5) Uani 1 1 d . . . . .
H59 H 0.896485 0.720045 0.739254 0.024 Uiso 1 1 calc R . . . .
C60 C 0.75407(19) 0.75733(15) 0.69199(14) 0.0189(5) Uani 1 1 d . . . . .
C61 C 0.65049(19) 0.76382(15) 0.70684(14) 0.0190(5) Uani 1 1 d . . . . .
H61 H 0.603622 0.787976 0.667277 0.023 Uiso 1 1 calc R . . . .
C62 C 0.8645(2) 0.65419(17) 0.87827(16) 0.0253(5) Uani 1 1 d . . . . .
C63 C 0.7900(2) 0.78412(17) 0.61367(15) 0.0232(5) Uani 1 1 d . . . . .
C64 C 0.0277(5) 0.5389(4) 0.4342(4) 0.0348(16) Uani 0.480(6) 1 d . . P A 2
H64A H -0.033712 0.555852 0.457648 0.052 Uiso 0.480(6) 1 calc GR . P A 2
H64B H 0.094701 0.569105 0.467124 0.052 Uiso 0.480(6) 1 calc GR . P A 2
H64C H 0.025279 0.473801 0.433738 0.052 Uiso 0.480(6) 1 calc GR . P A 2
C65 C 0.0217(6) 0.5721(3) 0.3311(5) 0.113(3) Uani 0.480(6) 1 d . . P A 2
H65 H 0.018441 0.637864 0.334603 0.136 Uiso 0.480(6) 1 calc R . P A 2
C66 C -0.0513(7) 0.5405(7) 0.2934(5) 0.049(2) Uani 0.480(6) 1 d . . P A 2
H66A H -0.057314 0.566436 0.240566 0.073 Uiso 0.480(6) 1 calc GR . P A 2
H66B H -0.112986 0.550379 0.320134 0.073 Uiso 0.480(6) 1 calc GR . P A 2
H66C H -0.050179 0.475999 0.285161 0.073 Uiso 0.480(6) 1 calc GR . P A 2
B1 B 0.4880(2) 0.73414(18) 0.79292(17) 0.0194(5) Uani 1 1 d . . . . .
F1 F 0.54498(14) 1.05734(11) 0.70569(12) 0.0451(5) Uani 1 1 d . . . . .
F2 F 0.4934(2) 1.03103(15) 0.57899(13) 0.0768(8) Uani 1 1 d . . . . .
F3 F 0.39191(15) 1.08369(12) 0.65545(16) 0.0613(6) Uani 1 1 d . . . . .
F4 F 0.08933(12) 0.73915(12) 0.63865(11) 0.0405(4) Uani 1 1 d . . . . .
F5 F 0.16255(16) 0.69865(18) 0.53819(14) 0.0716(7) Uani 1 1 d . . . . .
F6 F 0.10720(15) 0.82632(17) 0.54331(14) 0.0649(7) Uani 1 1 d . . . . .
F7 F 0.43280(19) 0.48171(16) 0.55829(12) 0.0697(7) Uani 1 1 d . . . . .
F8 F 0.3597(3) 0.36218(14) 0.59796(13) 0.0748(8) Uani 1 1 d . . . . .
F9 F 0.26661(19) 0.4598(2) 0.56068(14) 0.0885(10) Uani 1 1 d . . . . .
F10 F 0.39231(17) 0.45384(14) 0.96508(11) 0.0578(6) Uani 1 1 d . . . . .
F11 F 0.3244(3) 0.34503(14) 0.88200(15) 0.0969(11) Uani 1 1 d . . . . .
F12 F 0.23320(18) 0.4435(2) 0.90889(18) 0.1043(12) Uani 1 1 d . . . . .
F13 F 0.22232(12) 0.80704(11) 1.06798(9) 0.0312(3) Uani 1 1 d . . . . .
F14 F 0.17569(13) 0.85064(13) 0.95017(11) 0.0436(4) Uani 1 1 d . . . . .
F15 F 0.18016(13) 0.71102(12) 0.96407(11) 0.0416(4) Uani 1 1 d . . . . .
F16 F 0.70330(14) 0.85949(12) 1.09230(12) 0.0451(5) Uani 1 1 d . . . . .
F17 F 0.59395(15) 0.92788(17) 1.14872(12) 0.0626(7) Uani 1 1 d . . . . .
F18 F 0.66870(14) 0.98347(11) 1.05179(12) 0.0437(4) Uani 1 1 d . . . . .
F19 F 0.82529(15) 0.63138(16) 0.94499(12) 0.0562(6) Uani 1 1 d . . . . .
F20 F 0.95501(13) 0.71169(12) 0.90550(11) 0.0411(4) Uani 1 1 d . . . . .
F21 F 0.8984(2) 0.58323(14) 0.84595(13) 0.0696(7) Uani 1 1 d . . . . .
F22 F 0.88159(13) 0.84163(12) 0.62499(10) 0.0397(4) Uani 1 1 d . . . . .
F23 F 0.80751(19) 0.71398(12) 0.56814(11) 0.0539(6) Uani 1 1 d . . . . .
F24 F 0.71930(13) 0.82414(14) 0.56777(11) 0.0441(5) Uani 1 1 d . . . . .
N1 N 0.14149(15) 0.69900(13) 0.24409(12) 0.0180(4) Uani 1 1 d . . . . .
N2 N 0.06311(15) 0.84893(12) 0.22798(12) 0.0164(4) Uani 1 1 d . . . . .
N3 N 0.29308(17) 0.79005(14) 0.39924(13) 0.0234(4) Uani 1 1 d . . . . .
Pd1 Pd 0.17769(2) 0.82273(2) 0.31788(2) 0.01712(6) 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'
F F 0.0171 0.0103 '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'
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
C3 C2 N1 117.8(2) . . ?
C7 C2 C3 122.3(2) . . ?
C7 C2 N1 119.5(2) . . ?
C2 C3 C9 120.9(3) . . ?
C2 C3 C65 120.9(3) . . ?
C4 C3 C2 117.4(3) . . ?
C4 C3 C9 121.8(3) . . ?
C4 C3 C65 121.8(3) . . ?
C5 C4 C3 121.3(3) . . ?
C4 C5 C6 120.0(3) . . ?
C5 C6 C7 121.6(3) . . ?
C2 C7 C6 117.4(3) . . ?
C2 C7 C12 122.9(2) . . ?
C6 C7 C12 119.7(3) . . ?
C3 C9 C10 111.7(4) . . ?
C8 C9 C3 128.0(8) . . ?
C8 C9 C10 111.2(4) . . ?
C7 C12 C11 111.4(3) . . ?
C7 C12 C13 110.8(3) . . ?
C11 C12 C13 111.0(2) . . ?
C14 C15 C16 119.9(2) . . ?
N1 C15 C14 125.1(2) . . ?
N1 C15 C16 114.9(2) . . ?
C17 C16 C15 118.5(2) . . ?
N2 C16 C15 116.6(2) . . ?
N2 C16 C17 124.9(2) . . ?
C19 C18 N2 120.7(2) . . ?
C23 C18 C19 123.1(2) . . ?
C23 C18 N2 116.2(2) . . ?
C18 C19 C25 122.0(2) . . ?
C20 C19 C18 116.8(2) . . ?
C20 C19 C25 121.2(2) . . ?
C21 C20 C19 121.3(2) . . ?
C22 C21 C20 120.4(2) . . ?
C21 C22 C23 121.1(2) . . ?
C18 C23 C28 121.9(2) . . ?
C22 C23 C18 117.1(2) . . ?
C22 C23 C28 121.0(2) . . ?
C19 C25 C24 111.9(2) . . ?
C19 C25 C26 113.3(2) . . ?
C26 C25 C24 109.2(2) . . ?
C23 C28 C27 111.1(2) . . ?
C23 C28 C29 113.1(2) . . ?
C27 C28 C29 110.4(2) . . ?
N3 C30 C31 179.8(3) . . ?
C33 C32 B1 120.7(2) . . ?
C37 C32 C33 115.4(2) . . ?
C37 C32 B1 123.8(2) . . ?
C34 C33 C32 122.4(2) . . ?
C33 C34 C35 120.9(2) . . ?
C33 C34 C38 120.5(2) . . ?
C35 C34 C38 118.6(2) . . ?
C36 C35 C34 117.9(2) . . ?
C35 C36 C37 121.2(2) . . ?
C35 C36 C39 120.9(2) . . ?
C37 C36 C39 117.9(2) . . ?
C36 C37 C32 122.1(2) . . ?
F1 C38 C34 113.3(2) . . ?
F1 C38 F3 105.1(2) . . ?
F2 C38 C34 112.3(2) . . ?
F2 C38 F1 105.8(2) . . ?
F2 C38 F3 107.5(3) . . ?
F3 C38 C34 112.4(2) . . ?
F4 C39 C36 112.5(2) . . ?
F4 C39 F5 105.1(3) . . ?
F5 C39 C36 110.8(2) . . ?
F6 C39 C36 113.5(3) . . ?
F6 C39 F4 107.0(2) . . ?
F6 C39 F5 107.5(3) . . ?
C41 C40 B1 119.5(2) . . ?
C45 C40 C41 116.0(2) . . ?
C45 C40 B1 124.4(2) . . ?
C42 C41 C40 122.4(2) . . ?
C41 C42 C46 119.5(2) . . ?
C43 C42 C41 120.6(2) . . ?
C43 C42 C46 119.9(2) . . ?
C44 C43 C42 118.0(2) . . ?
C43 C44 C45 121.3(2) . . ?
C43 C44 C47 119.3(2) . . ?
C45 C44 C47 119.4(2) . . ?
C44 C45 C40 121.6(2) . . ?
F7 C46 C42 113.3(2) . . ?
F7 C46 F8 105.5(3) . . ?
F7 C46 F9 106.9(3) . . ?
F8 C46 C42 112.8(2) . . ?
F9 C46 C42 112.6(2) . . ?
F9 C46 F8 105.1(3) . . ?
F10 C47 C44 114.2(2) . . ?
F10 C47 F11 105.5(3) . . ?
F10 C47 F12 106.2(3) . . ?
F11 C47 C44 113.4(2) . . ?
F12 C47 C44 111.7(2) . . ?
F12 C47 F11 105.1(3) . . ?
C49 C48 B1 117.4(2) . . ?
C53 C48 C49 115.6(2) . . ?
C53 C48 B1 127.0(2) . . ?
C50 C49 C48 122.6(2) . . ?
C49 C50 C51 121.0(2) . . ?
C49 C50 C54 118.4(2) . . ?
C51 C50 C54 120.6(2) . . ?
C52 C51 C50 117.5(2) . . ?
C51 C52 C53 121.4(2) . . ?
C51 C52 C55 119.5(2) . . ?
C53 C52 C55 119.1(2) . . ?
C52 C53 C48 121.8(2) . . ?
F13 C54 C50 113.2(2) . . ?
F13 C54 F15 105.9(2) . . ?
F14 C54 C50 113.3(2) . . ?
F14 C54 F13 105.7(2) . . ?
F14 C54 F15 106.4(2) . . ?
F15 C54 C50 111.8(2) . . ?
F16 C55 C52 112.1(2) . . ?
F17 C55 C52 113.2(2) . . ?
F17 C55 F16 106.9(2) . . ?
F17 C55 F18 106.9(2) . . ?
F18 C55 C52 112.2(2) . . ?
F18 C55 F16 104.9(2) . . ?
C57 C56 C61 115.7(2) . . ?
C57 C56 B1 120.5(2) . . ?
C61 C56 B1 123.4(2) . . ?
C58 C57 C56 122.1(2) . . ?
C57 C58 C59 121.0(2) . . ?
C57 C58 C62 121.0(2) . . ?
C59 C58 C62 118.0(2) . . ?
C60 C59 C58 118.1(2) . . ?
C59 C60 C61 120.5(2) . . ?
C59 C60 C63 118.6(2) . . ?
C61 C60 C63 120.9(2) . . ?
C60 C61 C56 122.5(2) . . ?
F19 C62 C58 114.0(2) . . ?
F19 C62 F20 104.5(2) . . ?
F19 C62 F21 108.1(2) . . ?
F20 C62 C58 112.2(2) . . ?
F21 C62 C58 112.8(2) . . ?
F21 C62 F20 104.3(2) . . ?
F22 C63 C60 112.9(2) . . ?
F22 C63 F23 105.9(2) . . ?
F22 C63 F24 105.5(2) . . ?
F23 C63 C60 111.9(2) . . ?
F23 C63 F24 106.9(2) . . ?
F24 C63 C60 113.2(2) . . ?
C3 C65 C64 100.0(5) . . ?
C66 C65 C3 125.6(8) . . ?
C66 C65 C64 111.4(5) . . ?
C32 B1 C40 110.24(19) . . ?
C48 B1 C32 104.85(19) . . ?
C48 B1 C40 110.70(19) . . ?
C48 B1 C56 114.86(19) . . ?
C56 B1 C32 111.90(19) . . ?
C56 B1 C40 104.38(19) . . ?
C2 N1 Pd1 121.98(15) . . ?
C15 N1 C2 123.9(2) . . ?
C15 N1 Pd1 114.14(15) . . ?
C16 N2 C18 119.38(19) . . ?
C16 N2 Pd1 116.05(16) . . ?
C18 N2 Pd1 124.38(15) . . ?
C30 N3 Pd1 174.1(2) . . ?
C1 Pd1 N1 174.11(9) . . ?
C1 Pd1 N2 96.22(9) . . ?
N2 Pd1 N1 77.89(8) . . ?
N3 Pd1 C1 87.89(9) . . ?
N3 Pd1 N1 98.00(8) . . ?
N3 Pd1 N2 175.32(8) . . ?
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
C1 Pd1 2.026(2) . ?
C2 C3 1.405(4) . ?
C2 C7 1.384(4) . ?
C2 N1 1.441(3) . ?
C3 C4 1.391(4) . ?
C3 C9 1.504(6) . ?
C3 C65 1.504(6) . ?
C4 C5 1.368(5) . ?
C5 C6 1.372(5) . ?
C6 C7 1.392(4) . ?
C7 C12 1.517(4) . ?
C8 C9 1.315(8) . ?
C9 C10 1.722(8) . ?
C11 C12 1.524(5) . ?
C12 C13 1.525(5) . ?
C14 C15 1.496(3) . ?
C15 C16 1.502(3) . ?
C15 N1 1.278(3) . ?
C16 C17 1.493(3) . ?
C16 N2 1.292(3) . ?
C18 C19 1.406(3) . ?
C18 C23 1.399(3) . ?
C18 N2 1.447(3) . ?
C19 C20 1.393(3) . ?
C19 C25 1.522(3) . ?
C20 C21 1.383(4) . ?
C21 C22 1.378(4) . ?
C22 C23 1.396(4) . ?
C23 C28 1.516(3) . ?
C24 C25 1.534(3) . ?
C25 C26 1.528(3) . ?
C27 C28 1.525(4) . ?
C28 C29 1.525(4) . ?
C30 C31 1.460(4) . ?
C30 N3 1.128(3) . ?
C32 C33 1.412(3) . ?
C32 C37 1.399(3) . ?
C32 B1 1.639(4) . ?
C33 C34 1.383(4) . ?
C34 C35 1.390(4) . ?
C34 C38 1.501(4) . ?
C35 C36 1.382(4) . ?
C36 C37 1.395(4) . ?
C36 C39 1.499(4) . ?
C38 F1 1.330(3) . ?
C38 F2 1.320(3) . ?
C38 F3 1.330(3) . ?
C39 F4 1.334(3) . ?
C39 F5 1.345(4) . ?
C39 F6 1.322(4) . ?
C40 C41 1.400(3) . ?
C40 C45 1.399(3) . ?
C40 B1 1.647(3) . ?
C41 C42 1.388(3) . ?
C42 C43 1.387(4) . ?
C42 C46 1.498(4) . ?
C43 C44 1.383(4) . ?
C44 C45 1.393(3) . ?
C44 C47 1.501(4) . ?
C46 F7 1.303(3) . ?
C46 F8 1.326(3) . ?
C46 F9 1.308(3) . ?
C47 F10 1.302(3) . ?
C47 F11 1.318(4) . ?
C47 F12 1.306(4) . ?
C48 C49 1.403(3) . ?
C48 C53 1.398(3) . ?
C48 B1 1.635(4) . ?
C49 C50 1.379(3) . ?
C50 C51 1.388(3) . ?
C50 C54 1.495(3) . ?
C51 C52 1.384(3) . ?
C52 C53 1.393(3) . ?
C52 C55 1.504(3) . ?
C54 F13 1.343(3) . ?
C54 F14 1.335(3) . ?
C54 F15 1.344(3) . ?
C55 F16 1.333(3) . ?
C55 F17 1.326(3) . ?
C55 F18 1.332(3) . ?
C56 C57 1.399(3) . ?
C56 C61 1.400(3) . ?
C56 B1 1.636(3) . ?
C57 C58 1.387(3) . ?
C58 C59 1.390(3) . ?
C58 C62 1.494(3) . ?
C59 C60 1.383(3) . ?
C60 C61 1.390(3) . ?
C60 C63 1.498(3) . ?
C62 F19 1.322(3) . ?
C62 F20 1.342(3) . ?
C62 F21 1.326(3) . ?
C63 F22 1.330(3) . ?
C63 F23 1.331(3) . ?
C63 F24 1.333(3) . ?
C64 C65 1.808(9) . ?
C65 C66 1.074(11) . ?
N1 Pd1 2.1313(19) . ?
N2 Pd1 2.0343(19) . ?
N3 Pd1 1.989(2) . ?
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
C2 C3 C4 C5 -1.3(5) . . . . ?
C2 C3 C9 C8 -91.4(7) . . . . ?
C2 C3 C9 C10 125.0(4) . . . . ?
C2 C3 C65 C64 -146.3(3) . . . . ?
C2 C3 C65 C66 88.1(7) . . . . ?
C2 C7 C12 C11 121.2(3) . . . . ?
C2 C7 C12 C13 -114.7(3) . . . . ?
C3 C2 C7 C6 -1.8(4) . . . . ?
C3 C2 C7 C12 177.2(3) . . . . ?
C3 C2 N1 C15 -92.7(3) . . . . ?
C3 C2 N1 Pd1 88.2(3) . . . . ?
C3 C4 C5 C6 -1.2(5) . . . . ?
C4 C3 C9 C8 89.5(6) . . . . ?
C4 C3 C9 C10 -54.1(8) . . . . ?
C4 C3 C65 C64 34.6(6) . . . . ?
C4 C3 C65 C66 -91.0(9) . . . . ?
C4 C5 C6 C7 2.3(5) . . . . ?
C5 C6 C7 C2 -0.8(5) . . . . ?
C5 C6 C7 C12 -179.9(3) . . . . ?
C6 C7 C12 C11 -59.8(4) . . . . ?
C6 C7 C12 C13 64.3(4) . . . . ?
C7 C2 C3 C4 2.9(4) . . . . ?
C7 C2 C3 C9 -176.3(5) . . . . ?
C7 C2 C3 C65 -176.3(5) . . . . ?
C7 C2 N1 C15 94.5(3) . . . . ?
C7 C2 N1 Pd1 -84.6(3) . . . . ?
C9 C3 C4 C5 177.8(5) . . . . ?
C14 C15 C16 C17 4.3(3) . . . . ?
C14 C15 C16 N2 -178.6(2) . . . . ?
C14 C15 N1 C2 -3.6(4) . . . . ?
C14 C15 N1 Pd1 175.56(18) . . . . ?
C15 C16 N2 C18 -173.60(19) . . . . ?
C15 C16 N2 Pd1 1.7(3) . . . . ?
C16 C15 N1 C2 174.0(2) . . . . ?
C16 C15 N1 Pd1 -6.9(2) . . . . ?
C17 C16 N2 C18 3.3(3) . . . . ?
C17 C16 N2 Pd1 178.57(17) . . . . ?
C18 C19 C20 C21 -0.2(4) . . . . ?
C18 C19 C25 C24 -70.0(3) . . . . ?
C18 C19 C25 C26 166.0(2) . . . . ?
C18 C23 C28 C27 -91.5(3) . . . . ?
C18 C23 C28 C29 143.7(2) . . . . ?
C19 C18 C23 C22 4.1(4) . . . . ?
C19 C18 C23 C28 -177.2(2) . . . . ?
C19 C18 N2 C16 -80.4(3) . . . . ?
C19 C18 N2 Pd1 104.8(2) . . . . ?
C19 C20 C21 C22 2.1(4) . . . . ?
C20 C19 C25 C24 110.4(3) . . . . ?
C20 C19 C25 C26 -13.6(3) . . . . ?
C20 C21 C22 C23 -0.8(4) . . . . ?
C21 C22 C23 C18 -2.2(4) . . . . ?
C21 C22 C23 C28 179.1(2) . . . . ?
C22 C23 C28 C27 87.1(3) . . . . ?
C22 C23 C28 C29 -37.7(3) . . . . ?
C23 C18 C19 C20 -2.9(3) . . . . ?
C23 C18 C19 C25 177.4(2) . . . . ?
C23 C18 N2 C16 100.8(3) . . . . ?
C23 C18 N2 Pd1 -74.1(2) . . . . ?
C25 C19 C20 C21 179.4(2) . . . . ?
C32 C33 C34 C35 1.2(4) . . . . ?
C32 C33 C34 C38 -178.1(2) . . . . ?
C33 C32 C37 C36 2.3(4) . . . . ?
C33 C32 B1 C40 -167.4(2) . . . . ?
C33 C32 B1 C48 73.4(3) . . . . ?
C33 C32 B1 C56 -51.7(3) . . . . ?
C33 C34 C35 C36 1.8(4) . . . . ?
C33 C34 C38 F1 -12.5(4) . . . . ?
C33 C34 C38 F2 107.3(3) . . . . ?
C33 C34 C38 F3 -131.4(3) . . . . ?
C34 C35 C36 C37 -2.7(4) . . . . ?
C34 C35 C36 C39 178.7(2) . . . . ?
C35 C34 C38 F1 168.1(2) . . . . ?
C35 C34 C38 F2 -72.1(3) . . . . ?
C35 C34 C38 F3 49.2(3) . . . . ?
C35 C36 C37 C32 0.6(4) . . . . ?
C35 C36 C39 F4 -127.1(3) . . . . ?
C35 C36 C39 F5 115.5(3) . . . . ?
C35 C36 C39 F6 -5.5(4) . . . . ?
C37 C32 C33 C34 -3.2(4) . . . . ?
C37 C32 B1 C40 17.3(3) . . . . ?
C37 C32 B1 C48 -101.9(3) . . . . ?
C37 C32 B1 C56 133.0(2) . . . . ?
C37 C36 C39 F4 54.2(3) . . . . ?
C37 C36 C39 F5 -63.1(3) . . . . ?
C37 C36 C39 F6 175.8(2) . . . . ?
C38 C34 C35 C36 -178.8(2) . . . . ?
C39 C36 C37 C32 179.3(2) . . . . ?
C40 C41 C42 C43 -1.0(4) . . . . ?
C40 C41 C42 C46 177.0(2) . . . . ?
C41 C40 C45 C44 -2.1(4) . . . . ?
C41 C40 B1 C32 52.5(3) . . . . ?
C41 C40 B1 C48 168.0(2) . . . . ?
C41 C40 B1 C56 -67.8(3) . . . . ?
C41 C42 C43 C44 -0.8(4) . . . . ?
C41 C42 C46 F7 34.7(4) . . . . ?
C41 C42 C46 F8 154.5(3) . . . . ?
C41 C42 C46 F9 -86.7(3) . . . . ?
C42 C43 C44 C45 1.1(4) . . . . ?
C42 C43 C44 C47 178.7(2) . . . . ?
C43 C42 C46 F7 -147.2(3) . . . . ?
C43 C42 C46 F8 -27.4(4) . . . . ?
C43 C42 C46 F9 91.4(3) . . . . ?
C43 C44 C45 C40 0.4(4) . . . . ?
C43 C44 C47 F10 144.8(3) . . . . ?
C43 C44 C47 F11 24.0(4) . . . . ?
C43 C44 C47 F12 -94.6(3) . . . . ?
C45 C40 C41 C42 2.4(4) . . . . ?
C45 C40 B1 C32 -130.1(2) . . . . ?
C45 C40 B1 C48 -14.5(3) . . . . ?
C45 C40 B1 C56 109.6(3) . . . . ?
C45 C44 C47 F10 -37.5(4) . . . . ?
C45 C44 C47 F11 -158.4(3) . . . . ?
C45 C44 C47 F12 83.1(3) . . . . ?
C46 C42 C43 C44 -178.9(2) . . . . ?
C47 C44 C45 C40 -177.2(2) . . . . ?
C48 C49 C50 C51 1.0(4) . . . . ?
C48 C49 C50 C54 -179.5(2) . . . . ?
C49 C48 C53 C52 0.8(4) . . . . ?
C49 C48 B1 C32 61.9(3) . . . . ?
C49 C48 B1 C40 -57.0(3) . . . . ?
C49 C48 B1 C56 -174.9(2) . . . . ?
C49 C50 C51 C52 -0.3(4) . . . . ?
C49 C50 C54 F13 162.4(2) . . . . ?
C49 C50 C54 F14 -77.3(3) . . . . ?
C49 C50 C54 F15 42.8(3) . . . . ?
C50 C51 C52 C53 0.0(4) . . . . ?
C50 C51 C52 C55 179.7(2) . . . . ?
C51 C50 C54 F13 -18.1(3) . . . . ?
C51 C50 C54 F14 102.3(3) . . . . ?
C51 C50 C54 F15 -137.6(2) . . . . ?
C51 C52 C53 C48 -0.2(4) . . . . ?
C51 C52 C55 F16 129.4(3) . . . . ?
C51 C52 C55 F17 8.4(4) . . . . ?
C51 C52 C55 F18 -112.8(3) . . . . ?
C53 C48 C49 C50 -1.2(4) . . . . ?
C53 C48 B1 C32 -115.5(3) . . . . ?
C53 C48 B1 C40 125.6(2) . . . . ?
C53 C48 B1 C56 7.7(3) . . . . ?
C53 C52 C55 F16 -50.8(3) . . . . ?
C53 C52 C55 F17 -171.9(2) . . . . ?
C53 C52 C55 F18 67.0(3) . . . . ?
C54 C50 C51 C52 -179.9(2) . . . . ?
C55 C52 C53 C48 -180.0(2) . . . . ?
C56 C57 C58 C59 -0.7(4) . . . . ?
C56 C57 C58 C62 -179.8(2) . . . . ?
C57 C56 C61 C60 -1.2(3) . . . . ?
C57 C56 B1 C32 172.8(2) . . . . ?
C57 C56 B1 C40 -67.9(3) . . . . ?
C57 C56 B1 C48 53.5(3) . . . . ?
C57 C58 C59 C60 -1.0(3) . . . . ?
C57 C58 C62 F19 -3.6(3) . . . . ?
C57 C58 C62 F20 -122.2(2) . . . . ?
C57 C58 C62 F21 120.2(3) . . . . ?
C58 C59 C60 C61 1.6(3) . . . . ?
C58 C59 C60 C63 -176.3(2) . . . . ?
C59 C58 C62 F19 177.3(2) . . . . ?
C59 C58 C62 F20 58.7(3) . . . . ?
C59 C58 C62 F21 -58.8(3) . . . . ?
C59 C60 C61 C56 -0.5(4) . . . . ?
C59 C60 C63 F22 -54.0(3) . . . . ?
C59 C60 C63 F23 65.4(3) . . . . ?
C59 C60 C63 F24 -173.7(2) . . . . ?
C61 C56 C57 C58 1.8(3) . . . . ?
C61 C56 B1 C32 -14.7(3) . . . . ?
C61 C56 B1 C40 104.6(2) . . . . ?
C61 C56 B1 C48 -134.0(2) . . . . ?
C61 C60 C63 F22 128.0(2) . . . . ?
C61 C60 C63 F23 -112.6(3) . . . . ?
C61 C60 C63 F24 8.3(3) . . . . ?
C62 C58 C59 C60 178.0(2) . . . . ?
C63 C60 C61 C56 177.4(2) . . . . ?
C65 C3 C4 C5 177.8(5) . . . . ?
B1 C32 C33 C34 -178.9(2) . . . . ?
B1 C32 C37 C36 177.9(2) . . . . ?
B1 C40 C41 C42 -179.9(2) . . . . ?
B1 C40 C45 C44 -179.6(2) . . . . ?
B1 C48 C49 C50 -178.9(2) . . . . ?
B1 C48 C53 C52 178.3(2) . . . . ?
B1 C56 C57 C58 174.8(2) . . . . ?
B1 C56 C61 C60 -174.0(2) . . . . ?
N1 C2 C3 C4 -169.7(2) . . . . ?
N1 C2 C3 C9 11.1(6) . . . . ?
N1 C2 C3 C65 11.1(6) . . . . ?
N1 C2 C7 C6 170.7(2) . . . . ?
N1 C2 C7 C12 -10.3(4) . . . . ?
N1 C15 C16 C17 -173.4(2) . . . . ?
N1 C15 C16 N2 3.7(3) . . . . ?
N2 C18 C19 C20 178.3(2) . . . . ?
N2 C18 C19 C25 -1.3(3) . . . . ?
N2 C18 C23 C22 -177.1(2) . . . . ?
N2 C18 C23 C28 1.6(3) . . . . ?
