#------------------------------------------------------------------------------
#$Date: 2021-11-06 22:48:51 +0200 (Sat, 06 Nov 2021) $
#$Revision: 270516 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/48/1564892.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_1564892
loop_
_publ_author_name
'Pérez-Ortega, Ignacio'
'Albéniz, Ana C.'
_publ_section_title
;
 Highly efficient vinylic addition polymerization of 5-vinyl-2-norbornene
 using benzylic palladium complexes as precatalysts
;
_journal_issue                   41
_journal_name_full               'Polymer Chemistry'
_journal_page_first              5963
_journal_page_last               5969
_journal_paper_doi               10.1039/D1PY01165K
_journal_volume                  12
_journal_year                    2021
_chemical_formula_moiety         'C34 H44 F5 N P Pd, B F4'
_chemical_formula_sum            'C34 H44 B F9 N P Pd'
_chemical_formula_weight         785.88
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2021-08-10
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-08-27 deposited with the CCDC.	2021-10-06 downloaded from the CCDC.
;
_cell_angle_alpha                109.041(6)
_cell_angle_beta                 91.911(6)
_cell_angle_gamma                107.037(5)
_cell_formula_units_Z            2
_cell_length_a                   10.3004(6)
_cell_length_b                   13.2588(7)
_cell_length_c                   16.2684(14)
_cell_measurement_reflns_used    3209
_cell_measurement_temperature    298
_cell_measurement_theta_max      23.4530
_cell_measurement_theta_min      3.6960
_cell_volume                     1987.5(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45g (Rigaku OD, 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      298.0
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.818
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -35.00  63.00   1.00   26.45    --  -10.48  57.00 -90.00   98
  2  ω    -75.00  15.00   1.00   26.45    --  -10.48 -57.00 120.00   90
  3  ω     34.00 100.00   1.00   26.45    --   12.36-178.00 120.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0892
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.818
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            13942
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.818
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.534
_diffrn_reflns_theta_min         3.433
_exptl_absorpt_coefficient_mu    0.571
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.367
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.45g (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.313
_exptl_crystal_description       block
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.362
_exptl_crystal_size_mid          0.181
_exptl_crystal_size_min          0.111
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.612
_refine_diff_density_rms         0.069
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         9092
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0965
_refine_ls_R_factor_gt           0.0547
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0383P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0980
_refine_ls_wR_factor_ref         0.1218
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5689
_reflns_number_total             9092
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1py01165k2.cif
_cod_data_source_block           4-BF4
_cod_depositor_comments
'Adding full bibliography for 1564891--1564892.cif.'
_cod_original_cell_volume        1987.5(2)
_cod_database_code               1564892
_shelx_shelxl_version_number     2014/7
_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, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 F13A-F12A
 2 with sigma of 0.02
3. Others
 Fixed Sof: F11A(0.5) F11B(0.5) F12A(0.5) F12B(0.5) F13A(0.5) F13B(0.5)
4.a Ternary CH refined with riding coordinates:
 C7(H7), C17(H17), C23(H23), C29(H29)
4.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B),
 C22(H22A,H22B), C24(H24A,H24B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B),
  C28(H28A,H28B), C30(H30A,H30B), C31(H31A,H31B), C32(H32A,H32B), C33(H33A,
 H33B), C34(H34A,H34B)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6)
4.d Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
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 0.6954(5) 0.2720(3) 0.3924(3) 0.0596(11) Uani 1 1 d . . . . .
F1 F 0.5752(3) -0.0534(2) 0.1498(2) 0.0958(9) Uani 1 1 d . . . . .
N1 N 0.6996(4) 0.5439(3) 0.3621(3) 0.0708(11) Uani 1 1 d . . . . .
P1 P 0.69791(9) 0.35827(7) 0.16737(7) 0.0386(2) Uani 1 1 d . . . . .
Pd1 Pd 0.67251(3) 0.37002(2) 0.30897(2) 0.04887(12) Uani 1 1 d . . . . .
C2 C 0.6143(6) 0.3320(4) 0.4401(4) 0.0688(13) Uani 1 1 d . . . . .
H2 H 0.527(4) 0.316(3) 0.417(3) 0.044(11) Uiso 1 1 d . . . . .
F2 F 0.5414(4) -0.2510(2) 0.1714(3) 0.1379(15) Uani 1 1 d . . . . .
C3 C 0.6689(7) 0.4135(4) 0.5237(4) 0.0893(16) Uani 1 1 d . . . . .
H3 H 0.6150 0.4533 0.5554 0.107 Uiso 1 1 calc R . . . .
F3 F 0.4413(4) -0.2864(2) 0.3144(3) 0.1381(15) Uani 1 1 d . . . . .
C4 C 0.7992(8) 0.4345(5) 0.5585(4) 0.108(2) Uani 1 1 d . . . . .
H4 H 0.8338 0.4881 0.6143 0.130 Uiso 1 1 calc R . . . .
F4 F 0.3686(4) -0.1224(3) 0.4337(3) 0.1442(15) Uani 1 1 d . . . . .
C5 C 0.8804(7) 0.3781(5) 0.5127(5) 0.107(2) Uani 1 1 d . . . . .
H5 H 0.9700 0.3939 0.5376 0.129 Uiso 1 1 calc R . . . .
F5 F 0.3981(4) 0.0733(3) 0.4113(2) 0.1151(12) Uani 1 1 d . . . . .
C6 C 0.8318(5) 0.2984(4) 0.4305(4) 0.0822(15) Uani 1 1 d . . . . .
H6 H 0.8889 0.2615 0.3997 0.099 Uiso 1 1 calc R . . . .
C7 C 0.6481(4) 0.2066(3) 0.2991(3) 0.0557(11) Uani 1 1 d . . . . .
H7 H 0.7172 0.1775 0.2687 0.067 Uiso 1 1 calc R . . . .
C8 C 0.5040(4) 0.1268(3) 0.2656(3) 0.0632(12) Uani 1 1 d . . . . .
H8A H 0.4831 0.1123 0.2034 0.076 Uiso 1 1 calc R . . . .
H8B H 0.4399 0.1614 0.2960 0.076 Uiso 1 1 calc R . . . .
C9 C 0.4866(4) 0.0165(3) 0.2798(3) 0.0589(11) Uani 1 1 d . . . . .
C10 C 0.4364(5) -0.0049(4) 0.3504(4) 0.0796(14) Uani 1 1 d . . . . .
C11 C 0.4202(6) -0.1076(5) 0.3622(4) 0.0911(17) Uani 1 1 d . . . . .
C12 C 0.4571(6) -0.1884(4) 0.3024(5) 0.0924(19) Uani 1 1 d . . . . .
C13 C 0.5076(5) -0.1695(4) 0.2324(5) 0.0881(17) Uani 1 1 d . . . . .
C14 C 0.5236(5) -0.0688(4) 0.2213(4) 0.0707(13) Uani 1 1 d . . . . .
C15 C 0.7150(5) 0.6340(4) 0.3984(3) 0.0737(14) Uani 1 1 d . . . . .
C16 C 0.7378(9) 0.7541(4) 0.4458(5) 0.146(3) Uani 1 1 d . . . . .
H16A H 0.7275 0.7900 0.4046 0.218 Uiso 1 1 calc GR . . . .
H16B H 0.8287 0.7886 0.4780 0.218 Uiso 1 1 calc GR . . . .
H16C H 0.6720 0.7621 0.4858 0.218 Uiso 1 1 calc GR . . . .
C17 C 0.8355(4) 0.4877(3) 0.1739(3) 0.0478(9) Uani 1 1 d . . . . .
H17 H 0.7988 0.5479 0.2050 0.057 Uiso 1 1 calc R . . . .
C18 C 0.9660(4) 0.5128(3) 0.2349(3) 0.0615(12) Uani 1 1 d . . . . .
H18A H 0.9417 0.5036 0.2897 0.074 Uiso 1 1 calc R . . . .
H18B H 1.0130 0.4594 0.2079 0.074 Uiso 1 1 calc R . . . .
C19 C 1.0611(5) 0.6312(4) 0.2536(4) 0.0920(17) Uani 1 1 d . . . . .
H19A H 1.0203 0.6843 0.2901 0.110 Uiso 1 1 calc R . . . .
H19B H 1.1469 0.6410 0.2865 0.110 Uiso 1 1 calc R . . . .
C20 C 1.0900(5) 0.6576(4) 0.1729(4) 0.0806(15) Uani 1 1 d . . . . .
H20A H 1.1462 0.6146 0.1419 0.097 Uiso 1 1 calc R . . . .
H20B H 1.1419 0.7369 0.1894 0.097 Uiso 1 1 calc R . . . .
C21 C 0.9614(4) 0.6315(4) 0.1123(3) 0.0680(13) Uani 1 1 d . . . . .
H21A H 0.9861 0.6423 0.0580 0.082 Uiso 1 1 calc R . . . .
H21B H 0.9124 0.6832 0.1394 0.082 Uiso 1 1 calc R . . . .
C22 C 0.8672(4) 0.5098(4) 0.0914(3) 0.0651(12) Uani 1 1 d . . . . .
H22A H 0.7826 0.4974 0.0560 0.078 Uiso 1 1 calc R . . . .
H22B H 0.9117 0.4578 0.0579 0.078 Uiso 1 1 calc R . . . .
C23 C 0.7354(3) 0.2322(3) 0.0963(3) 0.0442(9) Uani 1 1 d . . . . .
H23 H 0.6660 0.1677 0.1029 0.053 Uiso 1 1 calc R . . . .
C24 C 0.8735(4) 0.2263(3) 0.1282(3) 0.0568(11) Uani 1 1 d . . . . .
H24A H 0.8805 0.2387 0.1905 0.068 Uiso 1 1 calc R . . . .
H24B H 0.9473 0.2851 0.1193 0.068 Uiso 1 1 calc R . . . .
C25 C 0.8881(5) 0.1109(4) 0.0780(4) 0.0759(15) Uani 1 1 d . . . . .
H25A H 0.9770 0.1093 0.0980 0.091 Uiso 1 1 calc R . . . .
H25B H 0.8181 0.0526 0.0902 0.091 Uiso 1 1 calc R . . . .
C26 C 0.8744(5) 0.0875(4) -0.0185(4) 0.0797(16) Uani 1 1 d . . . . .
H26A H 0.8781 0.0123 -0.0487 0.096 Uiso 1 1 calc R . . . .
H26B H 0.9509 0.1407 -0.0313 0.096 Uiso 1 1 calc R . . . .
C27 C 0.7412(5) 0.0966(3) -0.0528(3) 0.0709(13) Uani 1 1 d . . . . .
H27A H 0.6649 0.0363 -0.0479 0.085 Uiso 1 1 calc R . . . .
H27B H 0.7400 0.0875 -0.1144 0.085 Uiso 1 1 calc R . . . .
C28 C 0.7232(4) 0.2102(3) -0.0019(3) 0.0536(10) Uani 1 1 d . . . . .
H28A H 0.7926 0.2700 -0.0130 0.064 Uiso 1 1 calc R . . . .
H28B H 0.6339 0.2106 -0.0224 0.064 Uiso 1 1 calc R . . . .
C29 C 0.5449(3) 0.3601(3) 0.1063(3) 0.0443(9) Uani 1 1 d . . . . .
H29 H 0.5671 0.3627 0.0488 0.053 Uiso 1 1 calc R . . . .
C30 C 0.5026(4) 0.4641(3) 0.1537(3) 0.0643(13) Uani 1 1 d . . . . .
H30A H 0.4813 0.4639 0.2113 0.077 Uiso 1 1 calc R . . . .
H30B H 0.5780 0.5321 0.1615 0.077 Uiso 1 1 calc R . . . .
C31 C 0.3767(4) 0.4630(4) 0.0999(4) 0.0740(15) Uani 1 1 d . . . . .
H31A H 0.3500 0.5282 0.1308 0.089 Uiso 1 1 calc R . . . .
H31B H 0.4002 0.4680 0.0437 0.089 Uiso 1 1 calc R . . . .
C32 C 0.2581(4) 0.3573(4) 0.0845(3) 0.0722(14) Uani 1 1 d . . . . .
H32A H 0.1812 0.3574 0.0485 0.087 Uiso 1 1 calc R . . . .
H32B H 0.2294 0.3553 0.1403 0.087 Uiso 1 1 calc R . . . .
C33 C 0.2987(4) 0.2532(4) 0.0390(3) 0.0720(13) Uani 1 1 d . . . . .
H33A H 0.2226 0.1861 0.0323 0.086 Uiso 1 1 calc R . . . .
H33B H 0.3189 0.2516 -0.0192 0.086 Uiso 1 1 calc R . . . .
C34 C 0.4237(4) 0.2531(3) 0.0914(3) 0.0575(11) Uani 1 1 d . . . . .
H34A H 0.4495 0.1875 0.0599 0.069 Uiso 1 1 calc R . . . .
H34B H 0.4011 0.2482 0.1476 0.069 Uiso 1 1 calc R . . . .
B1 B 0.2045(9) 0.2670(8) 0.3082(6) 0.097(2) Uani 1 1 d . . . . .
F10 F 0.1998(4) 0.1731(4) 0.2397(4) 0.1630(18) Uani 1 1 d . . . . .
F11A F 0.120(2) 0.2523(11) 0.3680(13) 0.171(5) Uani 0.5 1 d . . P A 1
F11B F 0.227(2) 0.2412(16) 0.3741(10) 0.243(9) Uani 0.5 1 d . . P A 2
F12A F 0.172(2) 0.3374(18) 0.2754(10) 0.185(7) Uani 0.5 1 d D . P A 1
F12B F 0.0970(16) 0.293(2) 0.2991(13) 0.222(13) Uani 0.5 1 d . . P A 2
F13A F 0.3237(16) 0.320(2) 0.3514(16) 0.192(11) Uani 0.5 1 d D . P A 1
F13B F 0.3243(19) 0.3467(18) 0.3110(13) 0.166(9) Uani 0.5 1 d . . P A 2
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-7 18 -12 0.0904
7 -18 12 0.0904
-5 -1 -18 0.1501
5 1 18 0.1501
12 2 -11 0.0557
-12 -2 11 0.0557
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
C2 C1 Pd1 80.0(2) . . ?
C2 C1 C6 117.8(5) . . ?
C2 C1 C7 118.5(4) . . ?
C6 C1 Pd1 113.9(3) . . ?
C6 C1 C7 121.9(5) . . ?
C7 C1 Pd1 64.39(19) . . ?
C15 N1 Pd1 172.6(4) . . ?
C17 P1 Pd1 106.42(14) . . ?
C17 P1 C23 110.31(17) . . ?
C23 P1 Pd1 116.58(12) . . ?
C29 P1 Pd1 113.06(12) . . ?
C29 P1 C17 105.43(15) . . ?
C29 P1 C23 104.55(17) . . ?
C1 Pd1 P1 136.23(13) . . ?
C1 Pd1 C2 35.04(16) . . ?
N1 Pd1 C1 122.17(17) . . ?
N1 Pd1 P1 97.76(10) . . ?
N1 Pd1 C2 95.70(16) . . ?
P1 Pd1 C2 165.36(14) . . ?
C7 Pd1 C1 39.83(16) . . ?
C7 Pd1 N1 161.56(16) . . ?
C7 Pd1 P1 100.51(13) . . ?
C7 Pd1 C2 66.42(18) . . ?
C1 C2 Pd1 65.0(2) . . ?
C1 C2 H2 119(3) . . ?
C1 C2 C3 119.8(5) . . ?
Pd1 C2 H2 85(2) . . ?
C3 C2 Pd1 121.3(3) . . ?
C3 C2 H2 121(3) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(6) . . ?
C4 C3 H3 119.8 . . ?
C3 C4 H4 119.6 . . ?
C3 C4 C5 120.8(6) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 119.6 . . ?
C4 C5 C6 120.8(6) . . ?
C6 C5 H5 119.6 . . ?
C1 C6 H6 119.8 . . ?
C5 C6 C1 120.3(5) . . ?
C5 C6 H6 119.8 . . ?
C1 C7 Pd1 75.8(2) . . ?
C1 C7 H7 113.0 . . ?
C1 C7 C8 122.3(4) . . ?
Pd1 C7 H7 113.0 . . ?
C8 C7 Pd1 114.4(2) . . ?
C8 C7 H7 113.0 . . ?
C7 C8 H8A 109.4 . . ?
C7 C8 H8B 109.4 . . ?
C7 C8 C9 111.1(3) . . ?
H8A C8 H8B 108.0 . . ?
C9 C8 H8A 109.4 . . ?
C9 C8 H8B 109.4 . . ?
C10 C9 C8 122.9(4) . . ?
C10 C9 C14 115.5(4) . . ?
C14 C9 C8 121.5(4) . . ?
F5 C10 C9 120.0(4) . . ?
F5 C10 C11 117.8(5) . . ?
C9 C10 C11 122.2(5) . . ?
F4 C11 C10 118.5(6) . . ?
F4 C11 C12 121.9(5) . . ?
C12 C11 C10 119.6(5) . . ?
F3 C12 C11 119.1(6) . . ?
C13 C12 F3 121.4(6) . . ?
C13 C12 C11 119.5(4) . . ?
F2 C13 C14 119.7(6) . . ?
C12 C13 F2 119.7(5) . . ?
C12 C13 C14 120.6(5) . . ?
F1 C14 C9 119.0(4) . . ?
F1 C14 C13 118.5(5) . . ?
C13 C14 C9 122.5(5) . . ?
N1 C15 C16 179.0(6) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
P1 C17 H17 103.2 . . ?
C18 C17 P1 114.0(2) . . ?
C18 C17 H17 103.2 . . ?
C22 C17 P1 119.1(3) . . ?
C22 C17 H17 103.2 . . ?
C22 C17 C18 111.7(3) . . ?
C17 C18 H18A 109.4 . . ?
C17 C18 H18B 109.4 . . ?
H18A C18 H18B 108.0 . . ?
C19 C18 C17 111.3(3) . . ?
C19 C18 H18A 109.4 . . ?
C19 C18 H18B 109.4 . . ?
C18 C19 H19A 108.9 . . ?
C18 C19 H19B 108.9 . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 C18 113.2(5) . . ?
C20 C19 H19A 108.9 . . ?
C20 C19 H19B 108.9 . . ?
C19 C20 H20A 109.0 . . ?
C19 C20 H20B 109.0 . . ?
C19 C20 C21 112.7(4) . . ?
H20A C20 H20B 107.8 . . ?
C21 C20 H20A 109.0 . . ?
C21 C20 H20B 109.0 . . ?
C20 C21 H21A 109.3 . . ?
C20 C21 H21B 109.3 . . ?
C20 C21 C22 111.5(3) . . ?
H21A C21 H21B 108.0 . . ?
C22 C21 H21A 109.3 . . ?
C22 C21 H21B 109.3 . . ?
C17 C22 C21 110.7(4) . . ?
C17 C22 H22A 109.5 . . ?
C17 C22 H22B 109.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 108.1 . . ?
P1 C23 H23 105.5 . . ?
C24 C23 P1 112.6(3) . . ?
C24 C23 H23 105.5 . . ?
C28 C23 P1 117.3(2) . . ?
C28 C23 H23 105.5 . . ?
C28 C23 C24 109.6(3) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 C25 110.6(3) . . ?
H24A C24 H24B 108.1 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C24 C25 H25A 109.4 . . ?
C24 C25 H25B 109.4 . . ?
H25A C25 H25B 108.0 . . ?
C26 C25 C24 111.1(3) . . ?
C26 C25 H25A 109.4 . . ?
C26 C25 H25B 109.4 . . ?
C25 C26 H26A 109.2 . . ?
C25 C26 H26B 109.2 . . ?
C25 C26 C27 111.9(4) . . ?
H26A C26 H26B 107.9 . . ?
C27 C26 H26A 109.2 . . ?
C27 C26 H26B 109.2 . . ?
C26 C27 H27A 109.3 . . ?
C26 C27 H27B 109.3 . . ?
C26 C27 C28 111.8(4) . . ?
H27A C27 H27B 107.9 . . ?
C28 C27 H27A 109.3 . . ?
C28 C27 H27B 109.3 . . ?
C23 C28 C27 111.1(3) . . ?
C23 C28 H28A 109.4 . . ?
C23 C28 H28B 109.4 . . ?
C27 C28 H28A 109.4 . . ?
C27 C28 H28B 109.4 . . ?
H28A C28 H28B 108.0 . . ?
P1 C29 H29 108.1 . . ?
C30 C29 P1 112.0(3) . . ?
C30 C29 H29 108.1 . . ?
C34 C29 P1 111.0(2) . . ?
C34 C29 H29 108.1 . . ?
C34 C29 C30 109.4(3) . . ?
C29 C30 H30A 109.6 . . ?
C29 C30 H30B 109.6 . . ?
H30A C30 H30B 108.2 . . ?
C31 C30 C29 110.1(4) . . ?
C31 C30 H30A 109.6 . . ?
C31 C30 H30B 109.6 . . ?
C30 C31 H31A 109.4 . . ?
C30 C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C32 C31 C30 111.3(3) . . ?
C32 C31 H31A 109.4 . . ?
C32 C31 H31B 109.4 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 C33 110.6(3) . . ?
H32A C32 H32B 108.1 . . ?
C33 C32 H32A 109.5 . . ?
C33 C32 H32B 109.5 . . ?
C32 C33 H33A 109.4 . . ?
C32 C33 H33B 109.4 . . ?
H33A C33 H33B 108.0 . . ?
C34 C33 C32 111.1(4) . . ?
C34 C33 H33A 109.4 . . ?
C34 C33 H33B 109.4 . . ?
C29 C34 H34A 109.4 . . ?
C29 C34 H34B 109.4 . . ?
C33 C34 C29 111.0(3) . . ?
C33 C34 H34A 109.4 . . ?
C33 C34 H34B 109.4 . . ?
H34A C34 H34B 108.0 . . ?
F11A B1 F10 116.7(9) . . ?
F11B B1 F10 102.8(11) . . ?
F11B B1 F12B 118.2(14) . . ?
F11B B1 F13B 103.1(12) . . ?
F12A B1 F10 107.8(11) . . ?
F12A B1 F11A 106.9(10) . . ?
F12B B1 F10 109.8(11) . . ?
F12B B1 F13B 115.4(16) . . ?
F13A B1 F10 112.7(10) . . ?
F13A B1 F11A 106.0(14) . . ?
F13A B1 F12A 106.2(14) . . ?
F13B B1 F10 106.1(10) . . ?
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 2.212(4) . ?
C1 C2 1.401(6) . ?
C1 C6 1.412(6) . ?
C1 C7 1.462(6) . ?
F1 C14 1.345(5) . ?
N1 Pd1 2.109(3) . ?
N1 C15 1.105(5) . ?
P1 Pd1 2.2868(10) . ?
P1 C17 1.847(3) . ?
P1 C23 1.851(3) . ?
P1 C29 1.845(3) . ?
Pd1 C2 2.404(5) . ?
Pd1 C7 2.058(3) . ?
C2 H2 0.89(4) . ?
C2 C3 1.402(7) . ?
F2 C13 1.348(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.351(8) . ?
F3 C12 1.341(5) . ?
C4 H4 0.9300 . ?
C4 C5 1.364(8) . ?
F4 C11 1.342(6) . ?
C5 H5 0.9300 . ?
C5 C6 1.371(8) . ?
F5 C10 1.344(6) . ?
C6 H6 0.9300 . ?
C7 H7 0.9800 . ?
C7 C8 1.506(5) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C8 C9 1.515(5) . ?
C9 C10 1.354(6) . ?
C9 C14 1.379(6) . ?
C10 C11 1.401(6) . ?
C11 C12 1.350(8) . ?
C12 C13 1.333(8) . ?
C13 C14 1.369(6) . ?
C15 C16 1.468(6) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17 0.9800 . ?
C17 C18 1.528(5) . ?
C17 C22 1.491(5) . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C18 C19 1.511(6) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C19 C20 1.482(7) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C20 C21 1.506(6) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C21 C22 1.537(6) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C23 H23 0.9800 . ?
C23 C24 1.530(5) . ?
C23 C28 1.522(5) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C24 C25 1.536(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C25 C26 1.491(7) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C26 C27 1.516(6) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C27 C28 1.532(5) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C29 H29 0.9800 . ?
C29 C30 1.537(5) . ?
C29 C34 1.532(5) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C30 C31 1.534(5) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C31 C32 1.506(6) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C32 C33 1.524(6) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C33 C34 1.521(5) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
B1 F10 1.361(9) . ?
B1 F11A 1.352(13) . ?
B1 F11B 1.259(14) . ?
B1 F12A 1.329(15) . ?
B1 F12B 1.269(13) . ?
B1 F13A 1.268(18) . ?
B1 F13B 1.357(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
C1 C2 C3 C4 0.0(7) . . . . ?
C1 C7 C8 C9 -78.8(5) . . . . ?
P1 C17 C18 C19 -167.1(4) . . . . ?
P1 C17 C22 C21 167.9(3) . . . . ?
P1 C23 C24 C25 169.6(3) . . . . ?
P1 C23 C28 C27 -173.5(3) . . . . ?
P1 C29 C30 C31 179.1(3) . . . . ?
P1 C29 C34 C33 -178.5(3) . . . . ?
Pd1 C1 C2 C3 -113.2(4) . . . . ?
Pd1 C1 C6 C5 92.9(5) . . . . ?
Pd1 C1 C7 C8 -110.1(3) . . . . ?
Pd1 P1 C17 C18 50.3(3) . . . . ?
Pd1 P1 C17 C22 -174.4(3) . . . . ?
Pd1 P1 C23 C24 -64.0(3) . . . . ?
Pd1 P1 C23 C28 167.5(2) . . . . ?
Pd1 P1 C29 C30 55.3(3) . . . . ?
Pd1 P1 C29 C34 -67.4(3) . . . . ?
Pd1 C2 C3 C4 -77.2(6) . . . . ?
Pd1 C7 C8 C9 -166.9(3) . . . . ?
C2 C1 C6 C5 1.8(7) . . . . ?
C2 C1 C7 Pd1 61.3(3) . . . . ?
C2 C1 C7 C8 -48.8(5) . . . . ?
C2 C3 C4 C5 0.8(9) . . . . ?
F2 C13 C14 F1 -1.0(8) . . . . ?
F2 C13 C14 C9 177.8(5) . . . . ?
C3 C4 C5 C6 -0.3(9) . . . . ?
F3 C12 C13 F2 1.2(9) . . . . ?
F3 C12 C13 C14 -179.7(5) . . . . ?
C4 C5 C6 C1 -1.1(8) . . . . ?
F4 C11 C12 F3 0.2(9) . . . . ?
F4 C11 C12 C13 179.9(6) . . . . ?
F5 C10 C11 F4 -0.5(8) . . . . ?
F5 C10 C11 C12 179.8(5) . . . . ?
C6 C1 C2 Pd1 111.9(4) . . . . ?
C6 C1 C2 C3 -1.3(6) . . . . ?
C6 C1 C7 Pd1 -103.4(4) . . . . ?
C6 C1 C7 C8 146.5(4) . . . . ?
C7 C1 C2 Pd1 -53.5(3) . . . . ?
C7 C1 C2 C3 -166.6(4) . . . . ?
C7 C1 C6 C5 166.6(4) . . . . ?
C7 C8 C9 C10 95.5(5) . . . . ?
C7 C8 C9 C14 -83.5(5) . . . . ?
C8 C9 C10 F5 0.7(8) . . . . ?
C8 C9 C10 C11 179.6(5) . . . . ?
C8 C9 C14 F1 -0.5(7) . . . . ?
C8 C9 C14 C13 -179.3(5) . . . . ?
C9 C10 C11 F4 -179.5(5) . . . . ?
C9 C10 C11 C12 0.8(9) . . . . ?
C10 C9 C14 F1 -179.6(4) . . . . ?
C10 C9 C14 C13 1.6(7) . . . . ?
C10 C11 C12 F3 179.9(5) . . . . ?
C10 C11 C12 C13 -0.4(9) . . . . ?
C11 C12 C13 F2 -178.4(5) . . . . ?
C11 C12 C13 C14 0.7(9) . . . . ?
C12 C13 C14 F1 179.9(5) . . . . ?
C12 C13 C14 C9 -1.3(8) . . . . ?
C14 C9 C10 F5 179.7(5) . . . . ?
C14 C9 C10 C11 -1.4(8) . . . . ?
C17 P1 C23 C24 57.5(3) . . . . ?
C17 P1 C23 C28 -71.0(3) . . . . ?
C17 P1 C29 C30 -60.6(3) . . . . ?
C17 P1 C29 C34 176.8(3) . . . . ?
C17 C18 C19 C20 -51.9(6) . . . . ?
C18 C17 C22 C21 -55.8(4) . . . . ?
C18 C19 C20 C21 51.8(6) . . . . ?
C19 C20 C21 C22 -52.8(6) . . . . ?
C20 C21 C22 C17 54.9(5) . . . . ?
C22 C17 C18 C19 54.3(5) . . . . ?
C23 P1 C17 C18 -77.1(3) . . . . ?
C23 P1 C17 C22 58.3(3) . . . . ?
C23 P1 C29 C30 -176.9(3) . . . . ?
C23 P1 C29 C34 60.4(3) . . . . ?
C23 C24 C25 C26 57.7(5) . . . . ?
C24 C23 C28 C27 56.5(4) . . . . ?
C24 C25 C26 C27 -55.3(5) . . . . ?
C25 C26 C27 C28 53.9(5) . . . . ?
C26 C27 C28 C23 -54.6(5) . . . . ?
C28 C23 C24 C25 -58.0(4) . . . . ?
C29 P1 C17 C18 170.6(3) . . . . ?
C29 P1 C17 C22 -54.1(3) . . . . ?
C29 P1 C23 C24 170.4(3) . . . . ?
C29 P1 C23 C28 41.9(3) . . . . ?
C29 C30 C31 C32 58.1(5) . . . . ?
C30 C29 C34 C33 57.4(5) . . . . ?
C30 C31 C32 C33 -56.9(6) . . . . ?
C31 C32 C33 C34 56.3(5) . . . . ?
C32 C33 C34 C29 -57.0(5) . . . . ?
C34 C29 C30 C31 -57.4(4) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 319.0 74.5 ?
