#------------------------------------------------------------------------------
#$Date: 2017-03-04 13:49:20 +0200 (Sat, 04 Mar 2017) $
#$Revision: 193331 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/71/4087104.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_4087104
loop_
_publ_author_name
'Barnett, Brandon R.'
'Labios, Liezel A.'
'Stauber, Julia M.'
'Moore, Curtis E.'
'Rheingold, Arnold L.'
'Figueroa, Joshua S.'
_publ_section_title
;
 Synthetic and Mechanistic Interrogation of Pd/Isocyanide-Catalyzed
 Cross-Coupling: π-Acidic Ligands Enable Self-Aggregating Monoligated
 Pd(0) Intermediates
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              944
_journal_paper_doi               10.1021/acs.organomet.7b00035
_journal_volume                  36
_journal_year                    2017
_chemical_formula_moiety         'C93 H111 N3 Pd3, 13(C4H8O)'
_chemical_formula_sum            'C145 H215 N3 O13 Pd3'
_chemical_formula_weight         2527.39
_chemical_name_common            Pd3(eta2-Dipp-u-CNArDipp2)3
_space_group_crystal_system      trigonal
_space_group_IT_number           165
_space_group_name_Hall           '-P 3 2"c'
_space_group_name_H-M_alt        'P -3 c 1'
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-08-23
_audit_creation_method
;
Olex2 1.2
(compiled Jan 19 2015 12:28:14 for OlexSys, GUI svn.r4998)
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            4
_cell_length_a                   18.1967(5)
_cell_length_b                   18.1967(5)
_cell_length_c                   45.5371(16)
_cell_measurement_reflns_used    9784
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      65.91
_cell_measurement_theta_min      2.80
_cell_volume                     13058.1(7)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'APEX2 v2013.6-2 (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'Bruker APEX CCD'
_diffrn_detector_area_resol_mean 8.0
_diffrn_detector_type            'CCD Area Detector'
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'Kappa Four-Circle Diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0505
_diffrn_reflns_av_unetI/netI     0.0173
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       53
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            136438
_diffrn_reflns_point_group_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        66.742
_diffrn_reflns_theta_max         66.741
_diffrn_reflns_theta_min         1.940
_diffrn_source                   'sealed tube'
_diffrn_source_type              fine-focus
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.775
_exptl_absorpt_correction_T_max  0.895
_exptl_absorpt_correction_T_min  0.752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             5392
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_platon_squeeze_details
;
SQUEEZE was used to account for 13 molecules of disordered
THF (C4H8O) per unit cell.
;
_refine_diff_density_max         1.211
_refine_diff_density_min         -0.969
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.219
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         7678
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.219
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0574
_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)+(0.0331P)²+53.2456P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1370
_refine_ls_wR_factor_ref         0.1413
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6967
_reflns_number_total             7678
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om7b00035_si_003.cif
_cod_data_source_block           jfigcu11_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        13058.1(9)
_cod_database_code               4087104
_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_max   0.895
_shelx_estimated_absorpt_t_min   0.752
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(N1) = Uanis(C1)
3.a Ternary CH refined with riding coordinates:
 C20(H20), C23(H23), C26(H26), C29(H29)
3.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12), C16(H16), C17(H17),
 C18(H18)
3.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C22(H22A,H22B,H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,
 H25C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,
 H31B,H31C)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'y, x, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-y, -x, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
Pd1 Pd 0.09469(2) 0.03100(2) 0.38026(2) 0.03207(12) Uani 1 1 d .
N1 N 0.1430(2) 0.2208(2) 0.38581(8) 0.0304(6) Uani 1 1 d .
C1 C 0.1003(3) 0.1491(3) 0.38275(10) 0.0304(6) Uani 1 1 d .
C2 C 0.2301(3) 0.2887(3) 0.38700(9) 0.0278(9) Uani 1 1 d .
C3 C 0.2929(3) 0.2763(3) 0.37463(9) 0.0296(10) Uani 1 1 d .
C4 C 0.3760(3) 0.3440(3) 0.37481(11) 0.0395(11) Uani 1 1 d .
H4 H 0.4201 0.3373 0.3665 0.047 Uiso 1 1 calc R
C5 C 0.3946(3) 0.4212(3) 0.38713(12) 0.0423(12) Uani 1 1 d .
H5 H 0.4512 0.4673 0.3866 0.051 Uiso 1 1 calc R
C6 C 0.3320(3) 0.4318(3) 0.40011(11) 0.0366(11) Uani 1 1 d .
H6 H 0.3462 0.4844 0.4091 0.044 Uiso 1 1 calc R
C7 C 0.2482(3) 0.3659(3) 0.40012(10) 0.0289(9) Uani 1 1 d .
C8 C 0.1812(3) 0.3759(3) 0.41561(10) 0.0299(9) Uani 1 1 d .
C9 C 0.1357(3) 0.4081(3) 0.40061(11) 0.0348(10) Uani 1 1 d .
C10 C 0.0753(3) 0.4184(3) 0.41588(11) 0.0431(12) Uani 1 1 d .
H10 H 0.0449 0.4408 0.4060 0.052 Uiso 1 1 calc R
C11 C 0.0587(4) 0.3966(3) 0.44528(12) 0.0451(13) Uani 1 1 d .
H11 H 0.0170 0.4038 0.4554 0.054 Uiso 1 1 calc R
C12 C 0.1027(3) 0.3644(3) 0.45975(11) 0.0401(11) Uani 1 1 d .
H12 H 0.0910 0.3495 0.4799 0.048 Uiso 1 1 calc R
C13 C 0.1646(3) 0.3533(3) 0.44532(10) 0.0347(10) Uani 1 1 d .
C14 C 0.2708(3) 0.1922(3) 0.36200(10) 0.0316(10) Uani 1 1 d .
C15 C 0.2510(3) 0.1241(3) 0.38171(10) 0.0305(10) Uani 1 1 d .
C16 C 0.2246(3) 0.0430(3) 0.36987(11) 0.0356(11) Uani 1 1 d .
H16 H 0.2124 -0.0031 0.3826 0.043 Uiso 1 1 calc R
C17 C 0.2162(3) 0.0300(3) 0.33917(12) 0.0404(12) Uani 1 1 d .
H17 H 0.1963 -0.0251 0.3313 0.048 Uiso 1 1 calc R
C18 C 0.2369(3) 0.0973(3) 0.32080(11) 0.0412(12) Uani 1 1 d .
H18 H 0.2329 0.0885 0.3002 0.049 Uiso 1 1 calc R
C19 C 0.2637(3) 0.1788(3) 0.33177(11) 0.0372(11) Uani 1 1 d .
C20 C 0.2814(4) 0.2499(4) 0.31041(11) 0.0501(14) Uani 1 1 d .
H20 H 0.3099 0.3040 0.3219 0.060 Uiso 1 1 calc R
C21 C 0.2008(6) 0.2418(7) 0.2984(2) 0.122(4) Uani 1 1 d .
H21A H 0.1703 0.1890 0.2872 0.182 Uiso 1 1 calc GR
H21B H 0.2143 0.2902 0.2856 0.182 Uiso 1 1 calc GR
H21C H 0.1651 0.2409 0.3147 0.182 Uiso 1 1 calc GR
C22 C 0.3406(5) 0.2593(5) 0.28601(14) 0.0703(19) Uani 1 1 d .
H22A H 0.3923 0.2635 0.2942 0.105 Uiso 1 1 calc GR
H22B H 0.3553 0.3108 0.2748 0.105 Uiso 1 1 calc GR
H22C H 0.3129 0.2098 0.2730 0.105 Uiso 1 1 calc GR
C23 C 0.2762(3) 0.1414(3) 0.41401(10) 0.0357(10) Uani 1 1 d .
H23 H 0.2723 0.1923 0.4200 0.043 Uiso 1 1 calc R
C24 C 0.2187(3) 0.0682(3) 0.43469(11) 0.0418(12) Uani 1 1 d .
H24A H 0.1594 0.0527 0.4315 0.063 Uiso 1 1 calc GR
H24B H 0.2345 0.0861 0.4551 0.063 Uiso 1 1 calc GR
H24C H 0.2255 0.0190 0.4306 0.063 Uiso 1 1 calc GR
C25 C 0.3687(3) 0.1637(4) 0.41755(12) 0.0539(15) Uani 1 1 d .
H25A H 0.3749 0.1157 0.4111 0.081 Uiso 1 1 calc GR
H25B H 0.3852 0.1759 0.4382 0.081 Uiso 1 1 calc GR
H25C H 0.4053 0.2137 0.4056 0.081 Uiso 1 1 calc GR
C26 C 0.2103(3) 0.3157(3) 0.46214(11) 0.0417(12) Uani 1 1 d .
H26 H 0.2554 0.3181 0.4490 0.050 Uiso 1 1 calc R
C27 C 0.1512(4) 0.2231(4) 0.46999(12) 0.0508(14) Uani 1 1 d .
H27A H 0.1055 0.2186 0.4827 0.076 Uiso 1 1 calc GR
H27B H 0.1831 0.2009 0.4804 0.076 Uiso 1 1 calc GR
H27C H 0.1267 0.1903 0.4520 0.076 Uiso 1 1 calc GR
C28 C 0.2544(4) 0.3690(4) 0.48950(14) 0.0647(17) Uani 1 1 d .
H28A H 0.2116 0.3662 0.5032 0.097 Uiso 1 1 calc GR
H28B H 0.2924 0.4281 0.4837 0.097 Uiso 1 1 calc GR
H28C H 0.2874 0.3466 0.4990 0.097 Uiso 1 1 calc GR
C29 C 0.1557(4) 0.4372(3) 0.36872(11) 0.0454(13) Uani 1 1 d .
H29 H 0.1824 0.4064 0.3594 0.055 Uiso 1 1 calc R
C30 C 0.2204(4) 0.5324(4) 0.36779(14) 0.0590(16) Uani 1 1 d .
H30A H 0.2334 0.5511 0.3473 0.089 Uiso 1 1 calc GR
H30B H 0.2725 0.5433 0.3779 0.089 Uiso 1 1 calc GR
H30C H 0.1966 0.5638 0.3776 0.089 Uiso 1 1 calc GR
C31 C 0.0777(4) 0.4188(3) 0.35059(12) 0.0509(14) Uani 1 1 d .
H31A H 0.0558 0.4554 0.3573 0.076 Uiso 1 1 calc GR
H31B H 0.0339 0.3592 0.3530 0.076 Uiso 1 1 calc GR
H31C H 0.0935 0.4301 0.3298 0.076 Uiso 1 1 calc GR
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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
Pd1 Pd1 Pd1 60.000(2) 2 3
C1 Pd1 Pd1 51.18(12) 3 3
C1 Pd1 Pd1 111.08(12) 3 2
C1 Pd1 Pd1 111.12(12) . 3
C1 Pd1 Pd1 51.22(12) . 2
C1 Pd1 C1 161.23(17) . 3
C1 Pd1 C15 81.22(16) . .
C1 Pd1 C15 116.30(16) 3 .
C1 Pd1 C16 85.68(17) 3 .
C1 Pd1 C16 112.94(16) . .
C15 Pd1 Pd1 167.47(11) . 3
C15 Pd1 Pd1 132.42(11) . 2
C16 Pd1 Pd1 134.81(12) . 3
C16 Pd1 Pd1 160.16(12) . 2
C16 Pd1 C15 34.03(16) . .
C1 N1 C2 144.0(4) . .
Pd1 C1 Pd1 77.60(16) . 2
N1 C1 Pd1 146.1(3) . .
N1 C1 Pd1 136.1(3) . 2
C3 C2 N1 119.1(4) . .
C3 C2 C7 122.2(4) . .
C7 C2 N1 118.7(4) . .
C2 C3 C4 118.2(4) . .
C2 C3 C14 120.1(4) . .
C4 C3 C14 121.7(4) . .
C3 C4 H4 119.8 . .
C5 C4 C3 120.3(5) . .
C5 C4 H4 119.8 . .
C4 C5 H5 119.5 . .
C6 C5 C4 120.9(4) . .
C6 C5 H5 119.5 . .
C5 C6 H6 119.8 . .
C5 C6 C7 120.3(4) . .
C7 C6 H6 119.8 . .
C2 C7 C8 121.6(4) . .
C6 C7 C2 118.0(4) . .
C6 C7 C8 120.2(4) . .
C9 C8 C7 120.4(4) . .
C13 C8 C7 119.3(4) . .
C13 C8 C9 120.3(4) . .
C8 C9 C29 121.2(4) . .
C10 C9 C8 118.8(4) . .
C10 C9 C29 119.8(4) . .
C9 C10 H10 119.4 . .
C11 C10 C9 121.3(5) . .
C11 C10 H10 119.4 . .
C10 C11 H11 120.2 . .
C12 C11 C10 119.7(5) . .
C12 C11 H11 120.2 . .
C11 C12 H12 119.4 . .
C11 C12 C13 121.2(5) . .
C13 C12 H12 119.4 . .
C8 C13 C12 118.7(5) . .
C8 C13 C26 122.1(4) . .
C12 C13 C26 119.2(4) . .
C15 C14 C3 118.2(4) . .
C19 C14 C3 121.0(4) . .
C19 C14 C15 120.7(4) . .
C14 C15 Pd1 106.4(3) . .
C14 C15 C23 120.6(4) . .
C16 C15 Pd1 66.5(2) . .
C16 C15 C14 118.4(4) . .
C16 C15 C23 119.6(4) . .
C23 C15 Pd1 106.9(3) . .
Pd1 C16 H16 90.9 . .
C15 C16 Pd1 79.5(3) . .
C15 C16 H16 119.8 . .
C15 C16 C17 120.3(4) . .
C17 C16 Pd1 99.6(3) . .
C17 C16 H16 119.8 . .
C16 C17 H17 120.2 . .
C18 C17 C16 119.7(4) . .
C18 C17 H17 120.2 . .
C17 C18 H18 119.2 . .
C17 C18 C19 121.5(5) . .
C19 C18 H18 119.2 . .
C14 C19 C18 119.3(5) . .
C14 C19 C20 121.5(4) . .
C18 C19 C20 119.1(4) . .
C19 C20 H20 106.7 . .
C21 C20 C19 111.6(6) . .
C21 C20 H20 106.7 . .
C22 C20 C19 114.0(5) . .
C22 C20 H20 106.7 . .
C22 C20 C21 110.7(5) . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21B 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22B 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C15 C23 H23 107.6 . .
C15 C23 C24 114.0(4) . .
C15 C23 C25 109.5(4) . .
C24 C23 H23 107.6 . .
C25 C23 H23 107.6 . .
C25 C23 C24 110.3(4) . .
C23 C24 H24A 109.5 . .
C23 C24 H24B 109.5 . .
C23 C24 H24C 109.5 . .
H24A C24 H24B 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C23 C25 H25A 109.5 . .
C23 C25 H25B 109.5 . .
C23 C25 H25C 109.5 . .
H25A C25 H25B 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
C13 C26 H26 107.5 . .
C13 C26 C28 110.8(5) . .
C27 C26 C13 111.9(4) . .
C27 C26 H26 107.5 . .
C27 C26 C28 111.5(5) . .
C28 C26 H26 107.5 . .
C26 C27 H27A 109.5 . .
C26 C27 H27B 109.5 . .
C26 C27 H27C 109.5 . .
H27A C27 H27B 109.5 . .
H27A C27 H27C 109.5 . .
H27B C27 H27C 109.5 . .
C26 C28 H28A 109.5 . .
C26 C28 H28B 109.5 . .
C26 C28 H28C 109.5 . .
H28A C28 H28B 109.5 . .
H28A C28 H28C 109.5 . .
H28B C28 H28C 109.5 . .
C9 C29 H29 107.9 . .
C9 C29 C30 109.5(4) . .
C9 C29 C31 113.8(5) . .
C30 C29 H29 107.9 . .
C31 C29 H29 107.9 . .
C31 C29 C30 109.6(4) . .
C29 C30 H30A 109.5 . .
C29 C30 H30B 109.5 . .
C29 C30 H30C 109.5 . .
H30A C30 H30B 109.5 . .
H30A C30 H30C 109.5 . .
H30B C30 H30C 109.5 . .
C29 C31 H31A 109.5 . .
C29 C31 H31B 109.5 . .
C29 C31 H31C 109.5 . .
H31A C31 H31B 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pd1 Pd1 2.6353(5) 2
Pd1 Pd1 2.6353(5) 3
Pd1 C1 2.102(5) .
Pd1 C1 2.103(4) 3
Pd1 C15 2.479(4) .
Pd1 C16 2.312(4) .
N1 C1 1.146(6) .
N1 C2 1.443(6) .
C1 Pd1 2.103(4) 2
C2 C3 1.390(6) .
C2 C7 1.406(6) .
C3 C4 1.393(7) .
C3 C14 1.491(6) .
C4 H4 0.9500 .
C4 C5 1.387(7) .
C5 H5 0.9500 .
C5 C6 1.381(7) .
C6 H6 0.9500 .
C6 C7 1.391(6) .
C7 C8 1.496(6) .
C8 C9 1.408(6) .
C8 C13 1.402(6) .
C9 C10 1.389(7) .
C9 C29 1.526(7) .
C10 H10 0.9500 .
C10 C11 1.386(7) .
C11 H11 0.9500 .
C11 C12 1.373(7) .
C12 H12 0.9500 .
C12 C13 1.404(7) .
C13 C26 1.522(7) .
C14 C15 1.423(6) .
C14 C19 1.393(7) .
C15 C16 1.411(7) .
C15 C23 1.526(6) .
C16 H16 0.9500 .
C16 C17 1.413(7) .
C17 H17 0.9500 .
C17 C18 1.372(7) .
C18 H18 0.9500 .
C18 C19 1.402(7) .
C19 C20 1.519(7) .
C20 H20 1.0000 .
C20 C21 1.502(9) .
C20 C22 1.497(8) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23 1.0000 .
C23 C24 1.538(6) .
C23 C25 1.531(7) .
C24 H24A 0.9800 .
C24 H24B 0.9800 .
C24 H24C 0.9800 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C26 H26 1.0000 .
C26 C27 1.520(8) .
C26 C28 1.536(8) .
C27 H27A 0.9800 .
C27 H27B 0.9800 .
C27 H27C 0.9800 .
C28 H28A 0.9800 .
C28 H28B 0.9800 .
C28 H28C 0.9800 .
C29 H29 1.0000 .
C29 C30 1.534(8) .
C29 C31 1.527(8) .
C30 H30A 0.9800 .
C30 H30B 0.9800 .
C30 H30C 0.9800 .
C31 H31A 0.9800 .
C31 H31B 0.9800 .
C31 H31C 0.9800 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_4
Pd1 C15 C16 C17 95.1(4) .
Pd1 C15 C23 C24 31.5(5) .
Pd1 C15 C23 C25 155.6(4) .
Pd1 C16 C17 C18 85.8(5) .
N1 C2 C3 C4 177.1(4) .
N1 C2 C3 C14 -3.7(6) .
N1 C2 C7 C6 -177.6(4) .
N1 C2 C7 C8 6.8(6) .
C1 N1 C2 C3 20.1(9) .
C1 N1 C2 C7 -161.2(6) .
C2 N1 C1 Pd1 10.8(12) .
C2 N1 C1 Pd1 -176.9(4) 2
C2 C3 C4 C5 0.2(7) .
C2 C3 C14 C15 -73.1(6) .
C2 C3 C14 C19 102.3(5) .
C2 C7 C8 C9 -94.0(5) .
C2 C7 C8 C13 86.4(5) .
C3 C2 C7 C6 1.0(7) .
C3 C2 C7 C8 -174.6(4) .
C3 C4 C5 C6 1.7(8) .
C3 C14 C15 Pd1 104.1(4) .
C3 C14 C15 C16 175.9(4) .
C3 C14 C15 C23 -17.6(6) .
C3 C14 C19 C18 -175.4(4) .
C3 C14 C19 C20 2.4(7) .
C4 C3 C14 C15 106.1(5) .
C4 C3 C14 C19 -78.5(6) .
C4 C5 C6 C7 -2.3(8) .
C5 C6 C7 C2 0.9(7) .
C5 C6 C7 C8 176.6(5) .
C6 C7 C8 C9 90.4(6) .
C6 C7 C8 C13 -89.2(5) .
C7 C2 C3 C4 -1.6(7) .
C7 C2 C3 C14 177.7(4) .
C7 C8 C9 C10 -178.5(4) .
C7 C8 C9 C29 -2.6(7) .
C7 C8 C13 C12 178.9(4) .
C7 C8 C13 C26 -2.3(7) .
C8 C9 C10 C11 -0.8(7) .
C8 C9 C29 C30 -92.3(5) .
C8 C9 C29 C31 144.6(5) .
C8 C13 C26 C27 -111.1(5) .
C8 C13 C26 C28 123.8(5) .
C9 C8 C13 C12 -0.7(7) .
C9 C8 C13 C26 178.1(4) .
C9 C10 C11 C12 0.2(8) .
C10 C9 C29 C30 83.5(6) .
C10 C9 C29 C31 -39.6(6) .
C10 C11 C12 C13 0.1(8) .
C11 C12 C13 C8 0.2(7) .
C11 C12 C13 C26 -178.7(5) .
C12 C13 C26 C27 67.7(6) .
C12 C13 C26 C28 -57.4(6) .
C13 C8 C9 C10 1.1(7) .
C13 C8 C9 C29 177.0(4) .
C14 C3 C4 C5 -179.1(5) .
C14 C15 C16 Pd1 -96.6(4) .
C14 C15 C16 C17 -1.6(6) .
C14 C15 C23 C24 153.0(4) .
C14 C15 C23 C25 -82.9(5) .
C14 C19 C20 C21 -103.5(7) .
C14 C19 C20 C22 130.2(6) .
C15 C14 C19 C18 -0.1(7) .
C15 C14 C19 C20 177.7(5) .
C15 C16 C17 C18 2.4(7) .
C16 C15 C23 C24 -40.6(6) .
C16 C15 C23 C25 83.5(5) .
C16 C17 C18 C19 -2.1(8) .
C17 C18 C19 C14 1.0(8) .
C17 C18 C19 C20 -176.9(5) .
C18 C19 C20 C21 74.4(7) .
C18 C19 C20 C22 -51.9(7) .
C19 C14 C15 Pd1 -71.3(5) .
C19 C14 C15 C16 0.4(6) .
C19 C14 C15 C23 167.0(4) .
C23 C15 C16 Pd1 96.7(4) .
C23 C15 C16 C17 -168.3(4) .
C29 C9 C10 C11 -176.8(5) .
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 89 3 ' '
2 -0.019 0.487 -0.009 6215 2090 ' '
3 0.000 0.000 0.500 89 3 ' '
