#------------------------------------------------------------------------------
#$Date: 2023-09-15 00:55:43 +0300 (Fri, 15 Sep 2023) $
#$Revision: 286338 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/21/7132130.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_7132130
loop_
_publ_author_name
'Breitwieser, Kevin'
'Dankert, Fabian'
'Gruenwald, Annette'
'Mayer, Paula R.'
'Heinemann, Frank'
'Munz, Dominik'
_publ_section_title
;
 Swift C--C Bond Insertion by a 12-Electron Palladium(0) Surrogate
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D3CC03964A
_journal_year                    2023
_chemical_formula_moiety         'C44 H60 N2 O Pd'
_chemical_formula_sum            'C44 H60 N2 O Pd'
_chemical_formula_weight         739.34
_chemical_properties_physical    Air-sensitive,Moisture-sensitive,Hygroscopic
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-07-29
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2023-08-11 deposited with the CCDC.	2023-09-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.537(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9417(8)
_cell_length_b                   17.4620(11)
_cell_length_c                   18.3894(11)
_cell_measurement_reflns_used    9173
_cell_measurement_temperature    155.75
_cell_measurement_theta_max      26.71
_cell_measurement_theta_min      2.30
_cell_volume                     4003.9(4)
_computing_cell_refinement       'SAINT V8.40B (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.40B (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      155.75
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0304
_diffrn_reflns_av_unetI/netI     0.0218
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            57235
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.133
_diffrn_reflns_theta_min         1.633
_exptl_absorpt_coefficient_mu    0.497
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6814
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0748 before and 0.0427 after correction.
The Ratio of minimum to maximum transmission is 0.9140.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.226
_exptl_crystal_description       block
_exptl_crystal_F_000             1568
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.357
_refine_diff_density_min         -0.362
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     477
_refine_ls_number_reflns         8860
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0383
_refine_ls_R_factor_gt           0.0282
_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)+(0.0337P)²+1.2549P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0735
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7311
_reflns_number_total             8860
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3cc03964a2.cif
_cod_data_source_block           stru4949_0m
_cod_database_code               7132130
_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_max   0.907
_shelx_estimated_absorpt_t_min   0.890
_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
 C27A-C22 \\sim C27-C22
 with sigma of 0.002
3. Rigid bond restraints
 C28A, C28, C27A, C27, C29A, C29
 with sigma for 1-2 distances of 0.002 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
Uanis(C28A) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C27A)
\\sim Ueq, Uanis(C29) \\sim Ueq, Uanis(C29A) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
5. Others
 Sof(C28A)=Sof(H28A)=Sof(H28B)=Sof(H28C)=Sof(C29A)=Sof(H29A)=Sof(H29B)=
 Sof(H29C)=Sof(C27A)=Sof(H27A)=1-FVAR(1)
 Sof(C28)=Sof(H28D)=Sof(H28E)=Sof(H28F)=Sof(C29)=Sof(H29D)=Sof(H29E)=Sof(H29F)=
 Sof(C27)=Sof(H27)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C30(H30), C11(H11), C14(H14), C27A(H27A), C27(H27)
6.b Secondary CH2 refined with riding coordinates:
 C34(H34A,H34B), C3(H3A,H3B)
6.c Aromatic/amide H refined with riding coordinates:
 C40(H40), C39(H39), C38(H38), C37(H37), C25(H25), C24(H24), C23(H23), C9(H9),
 C8(H8), C7(H7)
6.d Idealised Me refined as rotating group:
 C31(H31A,H31B,H31C), C32(H32A,H32B,H32C), C19(H19A,H19B,H19C), C17(H17A,H17B,
 H17C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C15(H15A,H15B,H15C), C16(H16A,
 H16B,H16C), C18(H18A,H18B,H18C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C),
 C43(H43A,H43B,H43C), C28A(H28A,H28B,H28C), C28(H28D,H28E,H28F), C29A(H29A,H29B,
 H29C), C29(H29D,H29E,H29F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.62830(2) 0.64369(2) 0.23937(2) 0.03542(5) Uani 1 1 d . . . . .
O1 O 0.44860(13) 0.54389(9) 0.18938(10) 0.0665(5) Uani 1 1 d . . . . .
N1 N 0.74867(12) 0.71695(9) 0.32051(8) 0.0381(3) Uani 1 1 d . . . . .
N2 N 0.43800(12) 0.73788(8) 0.27473(8) 0.0365(3) Uani 1 1 d . . . . .
C1 C 0.53611(15) 0.72635(10) 0.27137(9) 0.0351(4) Uani 1 1 d . . . . .
C33 C 0.52036(16) 0.57660(12) 0.17362(12) 0.0459(5) Uani 1 1 d . . . . .
C34 C 0.54768(17) 0.55870(15) 0.09892(12) 0.0576(6) Uani 1 1 d . . . . .
H34A H 0.507031 0.513529 0.073965 0.069 Uiso 1 1 calc R U . . .
H34B H 0.530692 0.602930 0.064070 0.069 Uiso 1 1 calc R U . . .
C35 C 0.66536(15) 0.54281(11) 0.12108(11) 0.0415(4) Uani 1 1 d . . . . .
C40 C 0.71483(18) 0.49989(12) 0.07655(12) 0.0507(5) Uani 1 1 d . . . . .
H40 H 0.674098 0.481522 0.028846 0.061 Uiso 1 1 calc R U . . .
C39 C 0.82181(19) 0.48392(14) 0.10098(15) 0.0623(6) Uani 1 1 d . . . . .
H39 H 0.856383 0.455602 0.070137 0.075 Uiso 1 1 calc R U . . .
C38 C 0.87864(19) 0.50947(15) 0.17089(17) 0.0710(7) Uani 1 1 d . . . . .
H38 H 0.952676 0.497400 0.189035 0.085 Uiso 1 1 calc R U . . .
C37 C 0.82952(18) 0.55250(13) 0.21517(14) 0.0607(6) Uani 1 1 d . . . . .
H37 H 0.871078 0.569558 0.263163 0.073 Uiso 1 1 calc R U . . .
C36 C 0.72128(15) 0.57173(11) 0.19192(11) 0.0415(4) Uani 1 1 d . . . . .
C21 C 0.85630(15) 0.68751(11) 0.34669(11) 0.0430(4) Uani 1 1 d . . . . .
C26 C 0.87758(18) 0.62758(12) 0.39914(12) 0.0514(5) Uani 1 1 d . . . . .
C30 C 0.7926(2) 0.58971(13) 0.42950(13) 0.0605(6) Uani 1 1 d . . . . .
H30 H 0.723266 0.617110 0.408173 0.073 Uiso 1 1 calc R U . . .
C31 C 0.7778(2) 0.50625(14) 0.40420(16) 0.0747(7) Uani 1 1 d . . . . .
H31A H 0.753794 0.503994 0.348972 0.112 Uiso 1 1 calc R U . . .
H31B H 0.724017 0.482135 0.425425 0.112 Uiso 1 1 calc R U . . .
H31C H 0.846186 0.479020 0.421945 0.112 Uiso 1 1 calc R U . . .
C32 C 0.8191(3) 0.59411(18) 0.51538(16) 0.0959(10) Uani 1 1 d . . . . .
H32A H 0.881606 0.561887 0.537555 0.144 Uiso 1 1 calc R U . . .
H32B H 0.757593 0.576014 0.532149 0.144 Uiso 1 1 calc R U . . .
H32C H 0.835148 0.647268 0.531601 0.144 Uiso 1 1 calc R U . . .
C25 C 0.9821(2) 0.60014(16) 0.42161(15) 0.0695(7) Uani 1 1 d . . . . .
H25 H 0.999370 0.560963 0.458738 0.083 Uiso 1 1 calc R U . . .
C24 C 1.0599(2) 0.62756(18) 0.39220(17) 0.0782(8) Uani 1 1 d . . . . .
H24 H 1.130818 0.607994 0.409195 0.094 Uiso 1 1 calc R U . . .
C23 C 1.03690(19) 0.68337(17) 0.33806(16) 0.0713(7) Uani 1 1 d . . . . .
H23 H 1.091900 0.701234 0.316954 0.086 Uiso 1 1 calc R U . . .
C22 C 0.93388(18) 0.71467(13) 0.31316(13) 0.0545(5) Uani 1 1 d D . . . .
C20 C 0.71454(15) 0.77848(10) 0.34436(10) 0.0396(4) Uani 1 1 d . . . . .
C2 C 0.59997(15) 0.80036(10) 0.29672(11) 0.0414(4) Uani 1 1 d . . . . .
C19 C 0.61320(19) 0.83852(14) 0.22341(13) 0.0607(6) Uani 1 1 d . . . . .
H19A H 0.542309 0.848047 0.188882 0.091 Uiso 1 1 calc R U . . .
H19B H 0.654040 0.804417 0.199102 0.091 Uiso 1 1 calc R U . . .
H19C H 0.651585 0.887168 0.236004 0.091 Uiso 1 1 calc R U . . .
C3 C 0.52676(18) 0.84936(12) 0.33128(15) 0.0588(6) Uani 1 1 d . . . . .
H3A H 0.553805 0.849647 0.386992 0.071 Uiso 1 1 calc R U . . .
H3B H 0.525004 0.902783 0.312963 0.071 Uiso 1 1 calc R U . . .
C4 C 0.41524(17) 0.81468(11) 0.30756(12) 0.0467(5) Uani 1 1 d . . . . .
C17 C 0.3368(2) 0.86386(14) 0.25081(16) 0.0734(8) Uani 1 1 d . . . . .
H17A H 0.327330 0.912882 0.274156 0.110 Uiso 1 1 calc R U . . .
H17B H 0.267622 0.837468 0.234506 0.110 Uiso 1 1 calc R U . . .
H17C H 0.364713 0.873078 0.207025 0.110 Uiso 1 1 calc R U . . .
C5 C 0.35369(15) 0.67997(11) 0.25719(11) 0.0398(4) Uani 1 1 d . . . . .
C10 C 0.27681(16) 0.68056(13) 0.18742(12) 0.0481(5) Uani 1 1 d . . . . .
C9 C 0.1943(2) 0.62692(16) 0.17635(17) 0.0687(7) Uani 1 1 d . . . . .
H9 H 0.140018 0.626654 0.129871 0.082 Uiso 1 1 calc R U . . .
C8 C 0.1896(2) 0.57501(17) 0.23038(19) 0.0777(8) Uani 1 1 d . . . . .
H8 H 0.131369 0.540003 0.221756 0.093 Uiso 1 1 calc R U . . .
C7 C 0.2679(2) 0.57278(14) 0.29700(17) 0.0676(7) Uani 1 1 d . . . . .
H7 H 0.264600 0.534895 0.333384 0.081 Uiso 1 1 calc R U . . .
C6 C 0.35268(17) 0.62495(12) 0.31278(12) 0.0482(5) Uani 1 1 d . . . . .
C11 C 0.4396(2) 0.61596(14) 0.38561(13) 0.0583(6) Uani 1 1 d . . . . .
H11 H 0.489790 0.660320 0.390363 0.070 Uiso 1 1 calc R U . . .
C12 C 0.5031(2) 0.54265(16) 0.38364(17) 0.0799(8) Uani 1 1 d . . . . .
H12A H 0.455299 0.498318 0.378661 0.120 Uiso 1 1 calc R U . . .
H12B H 0.560803 0.538234 0.430475 0.120 Uiso 1 1 calc R U . . .
H12C H 0.534093 0.544347 0.340518 0.120 Uiso 1 1 calc R U . . .
C13 C 0.3955(3) 0.6154(2) 0.45549(16) 0.0902(9) Uani 1 1 d . . . . .
H13A H 0.348301 0.659649 0.453674 0.135 Uiso 1 1 calc R U . . .
H13B H 0.455249 0.618029 0.501273 0.135 Uiso 1 1 calc R U . . .
H13C H 0.354849 0.568129 0.456005 0.135 Uiso 1 1 calc R U . . .
C14 C 0.28145(19) 0.73164(15) 0.12145(12) 0.0599(6) Uani 1 1 d . . . . .
H14 H 0.341150 0.769215 0.139438 0.072 Uiso 1 1 calc R U . . .
C15 C 0.3059(3) 0.6835(2) 0.05885(16) 0.1018(11) Uani 1 1 d . . . . .
H15A H 0.377623 0.661071 0.076923 0.153 Uiso 1 1 calc R U . . .
H15B H 0.303105 0.716010 0.014929 0.153 Uiso 1 1 calc R U . . .
H15C H 0.252632 0.642472 0.044478 0.153 Uiso 1 1 calc R U . . .
C16 C 0.1772(2) 0.77666(19) 0.08866(16) 0.0864(9) Uani 1 1 d . . . . .
H16A H 0.120112 0.741198 0.063488 0.130 Uiso 1 1 calc R U . . .
H16B H 0.188699 0.814294 0.052069 0.130 Uiso 1 1 calc R U . . .
H16C H 0.156374 0.803174 0.129530 0.130 Uiso 1 1 calc R U . . .
C18 C 0.3697(3) 0.80171(16) 0.37484(16) 0.0812(8) Uani 1 1 d . . . . .
H18A H 0.420881 0.771967 0.413432 0.122 Uiso 1 1 calc R U . . .
H18B H 0.301897 0.773572 0.358410 0.122 Uiso 1 1 calc R U . . .
H18C H 0.356982 0.851243 0.395970 0.122 Uiso 1 1 calc R U . . .
C45 C 0.77246(18) 0.82936(12) 0.41193(12) 0.0517(5) Uani 1 1 d . . . . .
C41 C 0.8944(2) 0.81733(16) 0.44336(15) 0.0757(8) Uani 1 1 d . . . . .
H41A H 0.929691 0.825613 0.403021 0.114 Uiso 1 1 calc R U . . .
H41B H 0.908404 0.764949 0.462622 0.114 Uiso 1 1 calc R U . . .
H41C H 0.922717 0.853784 0.484383 0.114 Uiso 1 1 calc R U . . .
C42 C 0.7586(2) 0.91502(12) 0.39109(16) 0.0686(7) Uani 1 1 d . . . . .
H42A H 0.789247 0.925493 0.348810 0.103 Uiso 1 1 calc R U . . .
H42B H 0.795655 0.946014 0.434721 0.103 Uiso 1 1 calc R U . . .
H42C H 0.682137 0.927971 0.376507 0.103 Uiso 1 1 calc R U . . .
C43 C 0.7235(2) 0.80967(16) 0.47802(14) 0.0770(8) Uani 1 1 d . . . . .
H43A H 0.647264 0.823327 0.463993 0.116 Uiso 1 1 calc R U . . .
H43B H 0.761034 0.838563 0.523033 0.116 Uiso 1 1 calc R U . . .
H43C H 0.731273 0.754681 0.488757 0.116 Uiso 1 1 calc R U . . .
C28A C 0.9382(19) 0.7323(12) 0.1712(10) 0.076(5) Uani 0.184(10) 1 d . U P A 2
H28A H 1.014171 0.744799 0.178690 0.115 Uiso 0.184(10) 1 calc R U P A 2
H28B H 0.895380 0.758211 0.125907 0.115 Uiso 0.184(10) 1 calc R U P A 2
H28C H 0.928281 0.676756 0.165169 0.115 Uiso 0.184(10) 1 calc R U P A 2
C28 C 0.8698(6) 0.7440(3) 0.1779(3) 0.103(2) Uani 0.816(10) 1 d . U P A 1
H28D H 0.845685 0.784984 0.140805 0.155 Uiso 0.816(10) 1 calc R U P A 1
H28E H 0.809613 0.709773 0.177301 0.155 Uiso 0.816(10) 1 calc R U P A 1
H28F H 0.927329 0.714903 0.165156 0.155 Uiso 0.816(10) 1 calc R U P A 1
C29A C 0.919(3) 0.8449(10) 0.2482(12) 0.100(8) Uani 0.184(10) 1 d . U P A 2
H29A H 0.931660 0.866079 0.202015 0.150 Uiso 0.184(10) 1 calc R U P A 2
H29B H 0.980706 0.855598 0.291063 0.150 Uiso 0.184(10) 1 calc R U P A 2
H29C H 0.854562 0.868596 0.257014 0.150 Uiso 0.184(10) 1 calc R U P A 2
C29 C 1.0090(5) 0.8292(3) 0.2580(3) 0.116(2) Uani 0.816(10) 1 d . U P A 1
H29D H 1.063688 0.799154 0.242738 0.174 Uiso 0.816(10) 1 calc R U P A 1
H29E H 1.038579 0.848244 0.309494 0.174 Uiso 0.816(10) 1 calc R U P A 1
H29F H 0.987250 0.872598 0.223481 0.174 Uiso 0.816(10) 1 calc R U P A 1
C27A C 0.902(2) 0.7586(11) 0.2395(7) 0.055(5) Uani 0.184(10) 1 d D U P A 2
H27A H 0.822564 0.752949 0.222747 0.066 Uiso 0.184(10) 1 calc R U P A 2
C27 C 0.9110(6) 0.7783(3) 0.2552(2) 0.0697(15) Uani 0.816(10) 1 d D U P A 1
H27 H 0.853218 0.811430 0.265109 0.084 Uiso 0.816(10) 1 calc R U P A 1
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'
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'
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
C1 Pd1 N1 76.26(6) . . ?
C1 Pd1 C36 170.55(7) . . ?
C33 Pd1 N1 176.44(8) . . ?
C33 Pd1 C1 102.86(8) . . ?
C33 Pd1 C36 77.21(8) . . ?
C36 Pd1 N1 104.23(7) . . ?
C21 N1 Pd1 117.07(11) . . ?
C20 N1 Pd1 117.59(12) . . ?
C20 N1 C21 125.10(16) . . ?
C1 N2 C4 116.53(16) . . ?
C1 N2 C5 124.26(15) . . ?
C5 N2 C4 118.86(15) . . ?
N2 C1 Pd1 140.28(14) . . ?
N2 C1 C2 107.89(15) . . ?
C2 C1 Pd1 111.76(12) . . ?
O1 C33 Pd1 127.39(17) . . ?
O1 C33 C34 120.03(19) . . ?
C34 C33 Pd1 111.95(14) . . ?
C33 C34 H34A 110.8 . . ?
C33 C34 H34B 110.8 . . ?
H34A C34 H34B 108.9 . . ?
C35 C34 C33 104.80(16) . . ?
C35 C34 H34A 110.8 . . ?
C35 C34 H34B 110.8 . . ?
C40 C35 C34 122.52(18) . . ?
C40 C35 C36 122.52(19) . . ?
C36 C35 C34 114.90(17) . . ?
C35 C40 H40 119.9 . . ?
C39 C40 C35 120.3(2) . . ?
C39 C40 H40 119.9 . . ?
C40 C39 H39 120.5 . . ?
C40 C39 C38 118.9(2) . . ?
C38 C39 H39 120.5 . . ?
C39 C38 H38 119.6 . . ?
C39 C38 C37 120.8(2) . . ?
C37 C38 H38 119.6 . . ?
C38 C37 H37 118.9 . . ?
C38 C37 C36 122.3(2) . . ?
C36 C37 H37 118.9 . . ?
C35 C36 Pd1 113.15(14) . . ?
C37 C36 Pd1 131.51(15) . . ?
C37 C36 C35 115.13(18) . . ?
C26 C21 N1 119.41(19) . . ?
C22 C21 N1 118.48(18) . . ?
C22 C21 C26 121.80(19) . . ?
C21 C26 C30 123.58(19) . . ?
C25 C26 C21 117.3(2) . . ?
C25 C26 C30 119.0(2) . . ?
C26 C30 H30 108.1 . . ?
C26 C30 C31 110.4(2) . . ?
C26 C30 C32 112.1(2) . . ?
C31 C30 H30 108.1 . . ?
C32 C30 H30 108.1 . . ?
C32 C30 C31 109.8(2) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C26 C25 H25 119.0 . . ?
C24 C25 C26 122.0(3) . . ?
C24 C25 H25 119.0 . . ?
C25 C24 H24 119.9 . . ?
C25 C24 C23 120.2(2) . . ?
C23 C24 H24 119.9 . . ?
C24 C23 H23 119.4 . . ?
C24 C23 C22 121.3(3) . . ?
C22 C23 H23 119.4 . . ?
C21 C22 C23 117.3(2) . . ?
C21 C22 C27A 120.9(10) . . ?
C21 C22 C27 122.2(3) . . ?
C23 C22 C27A 119.7(10) . . ?
C23 C22 C27 120.4(3) . . ?
N1 C20 C2 112.15(16) . . ?
N1 C20 C45 128.18(17) . . ?
C45 C20 C2 119.67(16) . . ?
C1 C2 C20 108.57(14) . . ?
C1 C2 C19 105.82(16) . . ?
C19 C2 C20 106.51(16) . . ?
C3 C2 C1 104.64(16) . . ?
C3 C2 C20 120.34(17) . . ?
C3 C2 C19 110.11(18) . . ?
C2 C19 H19A 109.5 . . ?
C2 C19 H19B 109.5 . . ?
C2 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C2 C3 H3A 110.2 . . ?
C2 C3 H3B 110.2 . . ?
H3A C3 H3B 108.5 . . ?
C4 C3 C2 107.67(16) . . ?
C4 C3 H3A 110.2 . . ?
C4 C3 H3B 110.2 . . ?
C3 C4 N2 101.20(15) . . ?
C3 C4 C18 111.8(2) . . ?
C17 C4 N2 112.92(17) . . ?
C17 C4 C3 112.5(2) . . ?
C17 C4 C18 108.1(2) . . ?
C18 C4 N2 110.31(17) . . ?
C4 C17 H17A 109.5 . . ?
C4 C17 H17B 109.5 . . ?
C4 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C10 C5 N2 120.29(17) . . ?
C10 C5 C6 121.99(19) . . ?
C6 C5 N2 117.72(17) . . ?
C5 C10 C14 124.5(2) . . ?
C9 C10 C5 117.3(2) . . ?
C9 C10 C14 118.1(2) . . ?
C10 C9 H9 119.2 . . ?
C8 C9 C10 121.6(3) . . ?
C8 C9 H9 119.2 . . ?
C9 C8 H8 119.8 . . ?
C9 C8 C7 120.5(2) . . ?
C7 C8 H8 119.8 . . ?
C8 C7 H7 119.3 . . ?
C8 C7 C6 121.4(2) . . ?
C6 C7 H7 119.3 . . ?
C5 C6 C11 124.54(19) . . ?
C7 C6 C5 117.1(2) . . ?
C7 C6 C11 118.3(2) . . ?
C6 C11 H11 108.0 . . ?
C6 C11 C12 110.1(2) . . ?
C6 C11 C13 112.8(2) . . ?
C12 C11 H11 108.0 . . ?
C12 C11 C13 109.7(2) . . ?
C13 C11 H11 108.0 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C10 C14 H14 108.3 . . ?
C10 C14 C15 109.8(2) . . ?
C10 C14 C16 113.3(2) . . ?
C15 C14 H14 108.3 . . ?
C15 C14 C16 108.9(2) . . ?
C16 C14 H14 108.3 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C4 C18 H18A 109.5 . . ?
C4 C18 H18B 109.5 . . ?
C4 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C45 C43 106.86(19) . . ?
C41 C45 C20 116.70(18) . . ?
C41 C45 C43 105.5(2) . . ?
C42 C45 C20 110.98(17) . . ?
C42 C45 C41 105.3(2) . . ?
C42 C45 C43 111.4(2) . . ?
C45 C41 H41A 109.5 . . ?
C45 C41 H41B 109.5 . . ?
C45 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C45 C42 H42A 109.5 . . ?
C45 C42 H42B 109.5 . . ?
C45 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C45 C43 H43A 109.5 . . ?
C45 C43 H43B 109.5 . . ?
C45 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C27A C28A H28A 109.5 . . ?
C27A C28A H28B 109.5 . . ?
C27A C28A H28C 109.5 . . ?
H28D C28 H28E 109.5 . . ?
H28D C28 H28F 109.5 . . ?
H28E C28 H28F 109.5 . . ?
C27 C28 H28D 109.5 . . ?
C27 C28 H28E 109.5 . . ?
C27 C28 H28F 109.5 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C27A C29A H29A 109.5 . . ?
C27A C29A H29B 109.5 . . ?
C27A C29A H29C 109.5 . . ?
H29D C29 H29E 109.5 . . ?
H29D C29 H29F 109.5 . . ?
H29E C29 H29F 109.5 . . ?
C27 C29 H29D 109.5 . . ?
C27 C29 H29E 109.5 . . ?
C27 C29 H29F 109.5 . . ?
C22 C27A C28A 121.0(16) . . ?
C22 C27A C29A 114.3(15) . . ?
C22 C27A H27A 103.5 . . ?
C28A C27A C29A 108.7(15) . . ?
C28A C27A H27A 103.5 . . ?
C29A C27A H27A 103.5 . . ?
C22 C27 C29 113.4(4) . . ?
C22 C27 H27 108.1 . . ?
C28 C27 C22 109.1(4) . . ?
C28 C27 C29 110.0(4) . . ?
C28 C27 H27 108.1 . . ?
C29 C27 H27 108.1 . . ?
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 N1 2.2460(15) . ?
Pd1 C1 2.0565(18) . ?
Pd1 C33 1.970(2) . ?
Pd1 C36 2.0859(19) . ?
O1 C33 1.190(2) . ?
N1 C21 1.441(2) . ?
N1 C20 1.283(2) . ?
N2 C1 1.303(2) . ?
N2 C4 1.531(2) . ?
N2 C5 1.459(2) . ?
C1 C2 1.538(2) . ?
C33 C34 1.539(3) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.493(3) . ?
C35 C40 1.387(3) . ?
C35 C36 1.404(3) . ?
C40 H40 0.9500 . ?
C40 C39 1.365(3) . ?
C39 H39 0.9500 . ?
C39 C38 1.373(3) . ?
C38 H38 0.9500 . ?
C38 C37 1.382(3) . ?
C37 H37 0.9500 . ?
C37 C36 1.392(3) . ?
C21 C26 1.400(3) . ?
C21 C22 1.395(3) . ?
C26 C30 1.512(3) . ?
C26 C25 1.389(3) . ?
C30 H30 1.0000 . ?
C30 C31 1.526(3) . ?
C30 C32 1.526(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C25 H25 0.9500 . ?
C25 C24 1.352(4) . ?
C24 H24 0.9500 . ?
C24 C23 1.368(4) . ?
C23 H23 0.9500 . ?
C23 C22 1.400(3) . ?
C22 C27A 1.515(4) . ?
C22 C27 1.514(4) . ?
C20 C2 1.554(3) . ?
C20 C45 1.548(3) . ?
C2 C19 1.554(3) . ?
C2 C3 1.535(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.518(3) . ?
C4 C17 1.513(3) . ?
C4 C18 1.523(3) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C5 C10 1.397(3) . ?
C5 C6 1.406(3) . ?
C10 C9 1.394(3) . ?
C10 C14 1.520(3) . ?
C9 H9 0.9500 . ?
C9 C8 1.358(4) . ?
C8 H8 0.9500 . ?
C8 C7 1.365(4) . ?
C7 H7 0.9500 . ?
C7 C6 1.395(3) . ?
C6 C11 1.508(3) . ?
C11 H11 1.0000 . ?
C11 C12 1.527(3) . ?
C11 C13 1.539(3) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 1.0000 . ?
C14 C15 1.526(4) . ?
C14 C16 1.538(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C45 C41 1.543(3) . ?
C45 C42 1.543(3) . ?
C45 C43 1.552(3) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C28A C27A 1.52(2) . ?
C28 H28D 0.9800 . ?
C28 H28E 0.9800 . ?
C28 H28F 0.9800 . ?
C28 C27 1.502(6) . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C29A C27A 1.52(2) . ?
C29 H29D 0.9800 . ?
C29 H29E 0.9800 . ?
C29 H29F 0.9800 . ?
C29 C27 1.538(7) . ?
C27A H27A 1.0000 . ?
C27 H27 1.0000 . ?
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
Pd1 N1 C21 C26 -73.7(2) . . . . ?
Pd1 N1 C21 C22 100.03(18) . . . . ?
Pd1 N1 C20 C2 -14.1(2) . . . . ?
Pd1 N1 C20 C45 165.48(17) . . . . ?
Pd1 C1 C2 C20 -40.63(17) . . . . ?
Pd1 C1 C2 C19 73.38(16) . . . . ?
Pd1 C1 C2 C3 -170.30(13) . . . . ?
Pd1 C33 C34 C35 43.0(2) . . . . ?
O1 C33 C34 C35 -128.6(2) . . . . ?
N1 C21 C26 C30 1.4(3) . . . . ?
N1 C21 C26 C25 178.81(18) . . . . ?
N1 C21 C22 C23 -178.08(19) . . . . ?
N1 C21 C22 C27A -14.6(11) . . . . ?
N1 C21 C22 C27 5.1(4) . . . . ?
N1 C20 C2 C1 34.8(2) . . . . ?
N1 C20 C2 C19 -78.8(2) . . . . ?
N1 C20 C2 C3 155.13(18) . . . . ?
N1 C20 C45 C41 16.0(3) . . . . ?
N1 C20 C45 C42 136.6(2) . . . . ?
N1 C20 C45 C43 -101.7(2) . . . . ?
N2 C1 C2 C20 141.69(15) . . . . ?
N2 C1 C2 C19 -104.30(18) . . . . ?
N2 C1 C2 C3 12.0(2) . . . . ?
N2 C5 C10 C9 -175.67(18) . . . . ?
N2 C5 C10 C14 8.8(3) . . . . ?
N2 C5 C6 C7 176.24(18) . . . . ?
N2 C5 C6 C11 -7.4(3) . . . . ?
C1 N2 C4 C3 -4.3(2) . . . . ?
C1 N2 C4 C17 116.1(2) . . . . ?
C1 N2 C4 C18 -122.8(2) . . . . ?
C1 N2 C5 C10 -101.1(2) . . . . ?
C1 N2 C5 C6 79.4(2) . . . . ?
C1 C2 C3 C4 -14.6(2) . . . . ?
C33 C34 C35 C40 157.30(19) . . . . ?
C33 C34 C35 C36 -20.0(3) . . . . ?
C34 C35 C40 C39 -176.9(2) . . . . ?
C34 C35 C36 Pd1 -9.0(2) . . . . ?
C34 C35 C36 C37 175.7(2) . . . . ?
C35 C40 C39 C38 1.5(4) . . . . ?
C40 C35 C36 Pd1 173.68(16) . . . . ?
C40 C35 C36 C37 -1.6(3) . . . . ?
C40 C39 C38 C37 -1.8(4) . . . . ?
C39 C38 C37 C36 0.3(4) . . . . ?
C38 C37 C36 Pd1 -172.9(2) . . . . ?
C38 C37 C36 C35 1.4(4) . . . . ?
C36 C35 C40 C39 0.2(3) . . . . ?
C21 N1 C20 C2 171.72(17) . . . . ?
C21 N1 C20 C45 -8.7(3) . . . . ?
C21 C26 C30 C31 114.6(2) . . . . ?
C21 C26 C30 C32 -122.6(2) . . . . ?
C21 C26 C25 C24 -2.6(4) . . . . ?
C21 C22 C27A C28A -124.1(19) . . . . ?
C21 C22 C27A C29A 103.0(19) . . . . ?
C21 C22 C27 C28 -89.5(5) . . . . ?
C21 C22 C27 C29 147.5(4) . . . . ?
C26 C21 C22 C23 -4.5(3) . . . . ?
C26 C21 C22 C27A 159.0(10) . . . . ?
C26 C21 C22 C27 178.7(3) . . . . ?
C26 C25 C24 C23 -0.7(4) . . . . ?
C30 C26 C25 C24 174.9(2) . . . . ?
C25 C26 C30 C31 -62.7(3) . . . . ?
C25 C26 C30 C32 60.1(3) . . . . ?
C25 C24 C23 C22 1.6(4) . . . . ?
C24 C23 C22 C21 1.0(4) . . . . ?
C24 C23 C22 C27A -162.7(11) . . . . ?
C24 C23 C22 C27 177.9(3) . . . . ?
C23 C22 C27A C28A 39(2) . . . . ?
C23 C22 C27A C29A -94(2) . . . . ?
C23 C22 C27 C28 93.8(6) . . . . ?
C23 C22 C27 C29 -29.2(6) . . . . ?
C22 C21 C26 C30 -172.1(2) . . . . ?
C22 C21 C26 C25 5.3(3) . . . . ?
C20 N1 C21 C26 100.5(2) . . . . ?
C20 N1 C21 C22 -85.7(2) . . . . ?
C20 C2 C3 C4 -136.94(19) . . . . ?
C2 C20 C45 C41 -164.4(2) . . . . ?
C2 C20 C45 C42 -43.8(3) . . . . ?
C2 C20 C45 C43 77.8(2) . . . . ?
C2 C3 C4 N2 11.6(2) . . . . ?
C2 C3 C4 C17 -109.2(2) . . . . ?
C2 C3 C4 C18 129.0(2) . . . . ?
C19 C2 C3 C4 98.7(2) . . . . ?
C4 N2 C1 Pd1 178.44(15) . . . . ?
C4 N2 C1 C2 -4.9(2) . . . . ?
C4 N2 C5 C10 86.0(2) . . . . ?
C4 N2 C5 C6 -93.5(2) . . . . ?
C5 N2 C1 Pd1 5.4(3) . . . . ?
C5 N2 C1 C2 -178.02(16) . . . . ?
C5 N2 C4 C3 169.16(17) . . . . ?
C5 N2 C4 C17 -70.4(2) . . . . ?
C5 N2 C4 C18 50.7(2) . . . . ?
C5 C10 C9 C8 -1.3(4) . . . . ?
C5 C10 C14 C15 109.3(3) . . . . ?
C5 C10 C14 C16 -128.8(2) . . . . ?
C5 C6 C11 C12 -108.9(2) . . . . ?
C5 C6 C11 C13 128.2(2) . . . . ?
C10 C5 C6 C7 -3.2(3) . . . . ?
C10 C5 C6 C11 173.2(2) . . . . ?
C10 C9 C8 C7 -1.6(4) . . . . ?
C9 C10 C14 C15 -66.2(3) . . . . ?
C9 C10 C14 C16 55.7(3) . . . . ?
C9 C8 C7 C6 2.2(4) . . . . ?
C8 C7 C6 C5 0.2(3) . . . . ?
C8 C7 C6 C11 -176.5(2) . . . . ?
C7 C6 C11 C12 67.5(3) . . . . ?
C7 C6 C11 C13 -55.4(3) . . . . ?
C6 C5 C10 C9 3.8(3) . . . . ?
C6 C5 C10 C14 -171.74(19) . . . . ?
C14 C10 C9 C8 174.5(2) . . . . ?
C45 C20 C2 C1 -144.85(18) . . . . ?
C45 C20 C2 C19 101.6(2) . . . . ?
C45 C20 C2 C3 -24.5(3) . . . . ?
