#------------------------------------------------------------------------------
#$Date: 2021-11-16 02:13:25 +0200 (Tue, 16 Nov 2021) $
#$Revision: 270672 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/88/7708835.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_7708835
loop_
_publ_author_name
'Fazekas, Eszter'
'Jenkins, David T.'
'Forbes, Andrew A.'
'Gallagher, Brendan'
'Rosair, Georgina'
'McIntosh, Ruaraidh D.'
_publ_section_title
;
 Amino acid-derived bisphenolate palladium complexes as C-C coupling
 catalysts
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT03068J
_journal_year                    2021
_chemical_formula_moiety         'C36.66 H59.32 N2 O4 Pd'
_chemical_formula_sum            'C36.66 H59.32 N2 O4 Pd'
_chemical_formula_weight         698.50
_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             2021-10-27
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2021-11-03 deposited with the CCDC.	2021-11-12 downloaded from the CCDC.
;
_cell_angle_alpha                103.1830(10)
_cell_angle_beta                 104.3440(10)
_cell_angle_gamma                99.5060(10)
_cell_formula_units_Z            2
_cell_length_a                   10.8890(2)
_cell_length_b                   11.7145(3)
_cell_length_c                   15.3877(3)
_cell_measurement_reflns_used    9491
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      74.527
_cell_measurement_theta_min      3.089
_cell_volume                     1799.70(7)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0707
_diffrn_reflns_av_unetI/netI     0.0224
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            141515
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         74.759
_diffrn_reflns_theta_min         3.089
_diffrn_source_current           1.1
_diffrn_source_power             0.055
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    4.456
_exptl_absorpt_correction_T_max  0.7538
_exptl_absorpt_correction_T_min  0.5746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1132 before and 0.0825 after correction.
The Ratio of minimum to maximum transmission is 0.7623.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_description       needle
_exptl_crystal_F_000             743
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.245
_refine_diff_density_min         -1.371
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         7359
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0429
_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)+5.7473P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0870
_refine_ls_wR_factor_ref         0.0900
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6671
_reflns_number_total             7359
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03068j2.cif
_cod_data_source_block           ef71
_cod_database_code               7708835
_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   0.842
_shelx_estimated_absorpt_t_min   0.501
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(H2)=1-FVAR(1)
 Sof(C38)=Sof(H38A)=Sof(H38B)=Sof(H38C)=FVAR(1)
3.a Ternary CH refined with riding coordinates:
 N2(H2)
3.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B), C31(H31A,H31B), C33(H33A,H33B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C9(H9), C18(H18), C20(H20)
3.d Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C23(H23A,H23B,H23C), C24(H24A,H24B,
 H24C), C25(H25A,H25B,H25C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,
 H30B,H30C), C34(H34A,H34B,H34C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C),
 C38(H38A,H38B,H38C)
;
_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
Pd1 Pd 0.16913(2) 0.67418(2) 0.29510(2) 0.02787(7) Uani 1 1 d . . . . .
O1 O 0.1028(2) 0.5334(2) 0.17876(15) 0.0308(5) Uani 1 1 d . . . . .
O2 O 0.2142(2) 0.8092(2) 0.41427(15) 0.0304(5) Uani 1 1 d . . . . .
O3 O 0.6160(2) 0.6174(2) 0.33060(16) 0.0321(5) Uani 1 1 d . . . . .
O4 O 0.5615(2) 0.4887(2) 0.41094(16) 0.0311(5) Uani 1 1 d . . . . .
N1 N 0.3615(2) 0.6728(2) 0.30559(17) 0.0242(5) Uani 1 1 d . . . . .
C1 C 0.1751(3) 0.4652(3) 0.1426(2) 0.0262(6) Uani 1 1 d . . . . .
C35 C 0.3074(3) 0.5139(3) 0.1538(2) 0.0252(6) Uani 1 1 d . . . . .
C3 C 0.3824(3) 0.4420(3) 0.1171(2) 0.0256(6) Uani 1 1 d . . . . .
H3 H 0.471630 0.476495 0.126536 0.031 Uiso 1 1 calc R U . . .
C4 C 0.3313(3) 0.3214(3) 0.0672(2) 0.0258(6) Uani 1 1 d . . . . .
C5 C 0.4188(3) 0.2461(3) 0.0289(2) 0.0291(7) Uani 1 1 d . . . . .
C6 C 0.4691(3) 0.2996(3) -0.0418(2) 0.0356(8) Uani 1 1 d . . . . .
H6A H 0.524595 0.251002 -0.066427 0.053 Uiso 1 1 calc R U . . .
H6B H 0.519909 0.382629 -0.010639 0.053 Uiso 1 1 calc R U . . .
H6C H 0.394995 0.299154 -0.093334 0.053 Uiso 1 1 calc R U . . .
C7 C 0.5365(3) 0.2477(3) 0.1089(2) 0.0347(7) Uani 1 1 d . . . . .
H7A H 0.505815 0.214256 0.154725 0.052 Uiso 1 1 calc R U . . .
H7B H 0.587288 0.330858 0.139302 0.052 Uiso 1 1 calc R U . . .
H7C H 0.591438 0.198876 0.083844 0.052 Uiso 1 1 calc R U . . .
C8 C 0.3467(4) 0.1142(3) -0.0207(3) 0.0377(8) Uani 1 1 d . . . . .
H8A H 0.315051 0.077743 0.023316 0.057 Uiso 1 1 calc R U . . .
H8B H 0.406376 0.069839 -0.043835 0.057 Uiso 1 1 calc R U . . .
H8C H 0.272595 0.110770 -0.073445 0.057 Uiso 1 1 calc R U . . .
C9 C 0.1998(3) 0.2756(3) 0.0555(2) 0.0280(7) Uani 1 1 d . . . . .
H9 H 0.162238 0.193707 0.020636 0.034 Uiso 1 1 calc R U . . .
C10 C 0.1203(3) 0.3422(3) 0.0917(2) 0.0284(7) Uani 1 1 d . . . . .
C11 C -0.0229(3) 0.2840(3) 0.0791(2) 0.0345(8) Uani 1 1 d . . . . .
C12 C -0.0632(4) 0.1515(4) 0.0212(3) 0.0507(11) Uani 1 1 d . . . . .
H12A H -0.154709 0.118274 0.014770 0.076 Uiso 1 1 calc R U . . .
H12B H -0.008219 0.105741 0.052596 0.076 Uiso 1 1 calc R U . . .
H12C H -0.052365 0.145705 -0.040948 0.076 Uiso 1 1 calc R U . . .
C13 C -0.0419(3) 0.2858(4) 0.1755(3) 0.0401(9) Uani 1 1 d . . . . .
H13A H -0.004662 0.367145 0.218387 0.060 Uiso 1 1 calc R U . . .
H13B H 0.002125 0.228615 0.200659 0.060 Uiso 1 1 calc R U . . .
H13C H -0.135220 0.262774 0.168791 0.060 Uiso 1 1 calc R U . . .
C14 C -0.1138(3) 0.3509(4) 0.0276(2) 0.0418(9) Uani 1 1 d . . . . .
H14A H -0.091522 0.436069 0.063188 0.063 Uiso 1 1 calc R U . . .
H14B H -0.204511 0.314731 0.021423 0.063 Uiso 1 1 calc R U . . .
H14C H -0.103342 0.344284 -0.034701 0.063 Uiso 1 1 calc R U . . .
C15 C 0.3676(3) 0.6429(3) 0.2062(2) 0.0254(6) Uani 1 1 d . . . . .
H15A H 0.322188 0.694388 0.173255 0.030 Uiso 1 1 calc R U . . .
H15B H 0.459961 0.661793 0.206940 0.030 Uiso 1 1 calc R U . . .
C16 C 0.4399(3) 0.7988(3) 0.3566(2) 0.0268(6) Uani 1 1 d . . . . .
H16A H 0.529749 0.806323 0.351927 0.032 Uiso 1 1 calc R U . . .
H16B H 0.400838 0.856102 0.326754 0.032 Uiso 1 1 calc R U . . .
C17 C 0.4447(3) 0.8310(3) 0.4574(2) 0.0250(6) Uani 1 1 d . . . . .
C18 C 0.5628(3) 0.8519(3) 0.5257(2) 0.0251(6) Uani 1 1 d . . . . .
H18 H 0.639066 0.846088 0.507134 0.030 Uiso 1 1 calc R U . . .
C19 C 0.5728(3) 0.8812(3) 0.6204(2) 0.0252(6) Uani 1 1 d . . . . .
C20 C 0.4586(3) 0.8924(3) 0.6431(2) 0.0269(6) Uani 1 1 d . . . . .
H20 H 0.463560 0.914881 0.707441 0.032 Uiso 1 1 calc R U . . .
C21 C 0.3372(3) 0.8730(3) 0.5778(2) 0.0258(6) Uani 1 1 d . . . . .
C22 C 0.2163(3) 0.8895(3) 0.6097(2) 0.0290(7) Uani 1 1 d . . . . .
C23 C 0.1551(3) 0.9798(3) 0.5665(2) 0.0360(8) Uani 1 1 d . . . . .
H23A H 0.215507 1.059521 0.591796 0.054 Uiso 1 1 calc R U . . .
H23B H 0.073400 0.984282 0.581524 0.054 Uiso 1 1 calc R U . . .
H23C H 0.137327 0.953483 0.498479 0.054 Uiso 1 1 calc R U . . .
C24 C 0.2488(3) 0.9389(3) 0.7161(2) 0.0355(8) Uani 1 1 d . . . . .
H24A H 0.312446 1.016753 0.737533 0.053 Uiso 1 1 calc R U . . .
H24B H 0.285686 0.881941 0.746256 0.053 Uiso 1 1 calc R U . . .
H24C H 0.169200 0.949732 0.732349 0.053 Uiso 1 1 calc R U . . .
C25 C 0.1165(3) 0.7672(3) 0.5800(3) 0.0389(8) Uani 1 1 d . . . . .
H25A H 0.034658 0.780340 0.591566 0.058 Uiso 1 1 calc R U . . .
H25B H 0.151201 0.714782 0.616307 0.058 Uiso 1 1 calc R U . . .
H25C H 0.100179 0.728789 0.513284 0.058 Uiso 1 1 calc R U . . .
C26 C 0.3282(3) 0.8362(3) 0.4810(2) 0.0257(6) Uani 1 1 d . . . . .
C27 C 0.6991(3) 0.8868(3) 0.6944(2) 0.0280(7) Uani 1 1 d . . . . .
C28 C 0.6903(3) 0.7605(3) 0.7089(2) 0.0352(8) Uani 1 1 d . . . . .
H28A H 0.771391 0.759551 0.753688 0.053 Uiso 1 1 calc R U . . .
H28B H 0.677096 0.701179 0.649052 0.053 Uiso 1 1 calc R U . . .
H28C H 0.616837 0.740236 0.733071 0.053 Uiso 1 1 calc R U . . .
C29 C 0.8189(3) 0.9200(4) 0.6621(3) 0.0429(9) Uani 1 1 d . . . . .
H29A H 0.818975 0.995378 0.644530 0.064 Uiso 1 1 calc R U . . .
H29B H 0.816187 0.855390 0.607951 0.064 Uiso 1 1 calc R U . . .
H29C H 0.898190 0.930564 0.712987 0.064 Uiso 1 1 calc R U . . .
C30 C 0.7179(4) 0.9785(4) 0.7881(3) 0.0423(9) Uani 1 1 d . . . . .
H30A H 0.795128 0.973346 0.834555 0.063 Uiso 1 1 calc R U . . .
H30B H 0.640907 0.960706 0.809164 0.063 Uiso 1 1 calc R U . . .
H30C H 0.729803 1.059943 0.780351 0.063 Uiso 1 1 calc R U . . .
C31 C 0.4009(3) 0.5831(3) 0.3537(2) 0.0248(6) Uani 1 1 d . . . . .
H31A H 0.339896 0.503874 0.319558 0.030 Uiso 1 1 calc R U . . .
H31B H 0.391136 0.606182 0.417213 0.030 Uiso 1 1 calc R U . . .
C32 C 0.5391(3) 0.5686(3) 0.3625(2) 0.0257(6) Uani 1 1 d . . . . .
C33 C 0.6842(3) 0.4528(3) 0.4180(3) 0.0337(7) Uani 1 1 d . . . . .
H33A H 0.703785 0.444635 0.357687 0.040 Uiso 1 1 calc R U . . .
H33B H 0.676005 0.373067 0.430541 0.040 Uiso 1 1 calc R U . . .
C34 C 0.7953(3) 0.5433(3) 0.4949(3) 0.0382(8) Uani 1 1 d . . . . .
H34A H 0.807715 0.620821 0.480354 0.057 Uiso 1 1 calc R U . . .
H34B H 0.875352 0.514110 0.499874 0.057 Uiso 1 1 calc R U . . .
H34C H 0.774787 0.553653 0.554331 0.057 Uiso 1 1 calc R U . . .
N2 N -0.0261(3) 0.6864(3) 0.2706(2) 0.0424(8) Uani 1 1 d . . . . .
H2 H -0.032928 0.753962 0.320960 0.051 Uiso 0.340(11) 1 calc R U P A 2
C36 C -0.0667(4) 0.7124(6) 0.1790(4) 0.0786(19) Uani 1 1 d . . . . .
H36A H -0.161203 0.704451 0.159820 0.118 Uiso 1 1 calc R U . . .
H36B H -0.043567 0.655144 0.131996 0.118 Uiso 1 1 calc R U . . .
H36C H -0.022032 0.794763 0.184633 0.118 Uiso 1 1 calc R U . . .
C37 C -0.1121(4) 0.5722(5) 0.2674(4) 0.0615(13) Uani 1 1 d . . . . .
H37A H -0.084766 0.554498 0.327602 0.092 Uiso 1 1 calc R U . . .
H37B H -0.105984 0.506218 0.217681 0.092 Uiso 1 1 calc R U . . .
H37C H -0.202502 0.580437 0.254881 0.092 Uiso 1 1 calc R U . . .
C38 C -0.0581(5) 0.7768(5) 0.3325(4) 0.0346(16) Uani 0.660(11) 1 d . . P A 1
H38A H -0.004861 0.855726 0.338113 0.052 Uiso 0.660(11) 1 calc R U P A 1
H38B H -0.041248 0.761982 0.394072 0.052 Uiso 0.660(11) 1 calc R U P A 1
H38C H -0.150636 0.775727 0.308512 0.052 Uiso 0.660(11) 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 0.0181 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'
O O 0.0492 0.0322 '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'
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
O1 Pd1 O2 172.98(9) . . y
O1 Pd1 N1 92.67(9) . . y
O1 Pd1 N2 85.70(12) . . y
O2 Pd1 N1 93.71(9) . . y
O2 Pd1 N2 88.33(11) . . y
N1 Pd1 N2 172.57(11) . . y
C1 O1 Pd1 125.82(19) . . ?
C26 O2 Pd1 122.52(19) . . ?
C32 O4 C33 116.5(2) . . ?
C15 N1 Pd1 105.21(17) . . ?
C16 N1 Pd1 106.70(18) . . ?
C16 N1 C15 109.1(2) . . ?
C31 N1 Pd1 109.91(17) . . ?
C31 N1 C15 112.6(2) . . ?
C31 N1 C16 112.9(2) . . ?
O1 C1 C35 120.8(3) . . ?
O1 C1 C10 120.8(3) . . ?
C35 C1 C10 118.4(3) . . ?
C1 C35 C15 119.8(3) . . ?
C3 C35 C1 120.5(3) . . ?
C3 C35 C15 119.7(3) . . ?
C35 C3 H3 118.9 . . ?
C4 C3 C35 122.3(3) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 C5 120.1(3) . . ?
C3 C4 C9 116.4(3) . . ?
C9 C4 C5 123.6(3) . . ?
C4 C5 C6 109.7(3) . . ?
C4 C5 C7 110.0(3) . . ?
C7 C5 C6 108.6(3) . . ?
C8 C5 C4 112.5(3) . . ?
C8 C5 C6 108.0(3) . . ?
C8 C5 C7 108.0(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9 117.9 . . ?
C10 C9 C4 124.1(3) . . ?
C10 C9 H9 117.9 . . ?
C1 C10 C11 120.4(3) . . ?
C9 C10 C1 118.4(3) . . ?
C9 C10 C11 121.2(3) . . ?
C10 C11 C13 109.6(3) . . ?
C12 C11 C10 112.2(3) . . ?
C12 C11 C13 106.5(3) . . ?
C12 C11 C14 107.2(3) . . ?
C14 C11 C10 110.1(3) . . ?
C14 C11 C13 111.3(3) . . ?
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 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 H15A 109.0 . . ?
N1 C15 H15B 109.0 . . ?
C35 C15 N1 112.8(2) . . ?
C35 C15 H15A 109.0 . . ?
C35 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
N1 C16 H16A 109.3 . . ?
N1 C16 H16B 109.3 . . ?
H16A C16 H16B 108.0 . . ?
C17 C16 N1 111.6(2) . . ?
C17 C16 H16A 109.3 . . ?
C17 C16 H16B 109.3 . . ?
C18 C17 C16 119.4(3) . . ?
C18 C17 C26 121.3(3) . . ?
C26 C17 C16 119.2(3) . . ?
C17 C18 H18 119.0 . . ?
C17 C18 C19 121.9(3) . . ?
C19 C18 H18 119.0 . . ?
C18 C19 C20 116.2(3) . . ?
C18 C19 C27 121.5(3) . . ?
C20 C19 C27 121.9(3) . . ?
C19 C20 H20 117.8 . . ?
C19 C20 C21 124.5(3) . . ?
C21 C20 H20 117.8 . . ?
C20 C21 C22 120.8(3) . . ?
C20 C21 C26 118.1(3) . . ?
C26 C21 C22 121.1(3) . . ?
C21 C22 C25 110.1(3) . . ?
C23 C22 C21 109.4(3) . . ?
C23 C22 C24 107.0(3) . . ?
C23 C22 C25 110.3(3) . . ?
C24 C22 C21 112.8(3) . . ?
C24 C22 C25 107.2(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O2 C26 C17 120.6(3) . . ?
O2 C26 C21 121.7(3) . . ?
C17 C26 C21 117.7(3) . . ?
C19 C27 C28 107.1(3) . . ?
C29 C27 C19 111.4(3) . . ?
C29 C27 C28 108.8(3) . . ?
C29 C27 C30 108.0(3) . . ?
C30 C27 C19 112.5(3) . . ?
C30 C27 C28 109.0(3) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
N1 C31 H31A 108.4 . . ?
N1 C31 H31B 108.4 . . ?
N1 C31 C32 115.6(2) . . ?
H31A C31 H31B 107.4 . . ?
C32 C31 H31A 108.4 . . ?
C32 C31 H31B 108.4 . . ?
O3 C32 O4 124.7(3) . . ?
O3 C32 C31 126.9(3) . . ?
O4 C32 C31 108.3(2) . . ?
O4 C33 H33A 109.3 . . ?
O4 C33 H33B 109.3 . . ?
O4 C33 C34 111.7(3) . . ?
H33A C33 H33B 107.9 . . ?
C34 C33 H33A 109.3 . . ?
C34 C33 H33B 109.3 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Pd1 N2 H2 109.6 . . ?
C36 N2 Pd1 107.1(2) . . ?
C36 N2 H2 109.6 . . ?
C37 N2 Pd1 111.5(2) . . ?
C37 N2 H2 109.6 . . ?
C37 N2 C36 109.4(4) . . ?
C38 N2 Pd1 119.3(3) . . ?
C38 N2 C36 104.3(4) . . ?
C38 N2 C37 104.7(4) . . ?
N2 C36 H36A 109.5 . . ?
N2 C36 H36B 109.5 . . ?
N2 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N2 C37 H37A 109.5 . . ?
N2 C37 H37B 109.5 . . ?
N2 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N2 C38 H38A 109.5 . . ?
N2 C38 H38B 109.5 . . ?
N2 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 O1 2.016(2) . y
Pd1 O2 2.020(2) . y
Pd1 N1 2.064(2) . y
Pd1 N2 2.100(3) . y
O1 C1 1.337(4) . ?
O2 C26 1.337(4) . ?
O3 C32 1.201(4) . ?
O4 C32 1.339(4) . ?
O4 C33 1.452(4) . ?
N1 C15 1.509(4) . ?
N1 C16 1.499(4) . ?
N1 C31 1.477(4) . ?
C1 C35 1.411(4) . ?
C1 C10 1.420(5) . ?
C35 C3 1.391(4) . ?
C35 C15 1.490(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.388(4) . ?
C4 C5 1.534(4) . ?
C4 C9 1.395(4) . ?
C5 C6 1.539(4) . ?
C5 C7 1.536(5) . ?
C5 C8 1.533(5) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 0.9500 . ?
C9 C10 1.389(5) . ?
C10 C11 1.541(4) . ?
C11 C12 1.532(5) . ?
C11 C13 1.545(5) . ?
C11 C14 1.540(5) . ?
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 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.496(4) . ?
C17 C18 1.388(4) . ?
C17 C26 1.409(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.391(4) . ?
C19 C20 1.391(4) . ?
C19 C27 1.534(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.395(4) . ?
C21 C22 1.540(4) . ?
C21 C26 1.427(4) . ?
C22 C23 1.529(5) . ?
C22 C24 1.534(4) . ?
C22 C25 1.544(5) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C27 C28 1.537(5) . ?
C27 C29 1.531(5) . ?
C27 C30 1.532(5) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.518(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C34 1.511(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
N2 H2 1.0000 . ?
N2 C36 1.486(5) . ?
N2 C37 1.485(5) . ?
N2 C38 1.406(6) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 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_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 O1 C1 C35 -30.1(4) . . . . ?
Pd1 O1 C1 C10 150.2(2) . . . . ?
Pd1 O2 C26 C17 38.5(4) . . . . ?
Pd1 O2 C26 C21 -142.7(2) . . . . ?
Pd1 N1 C15 C35 -73.5(3) . . . . ?
Pd1 N1 C16 C17 70.5(3) . . . . ?
Pd1 N1 C31 C32 177.4(2) . . . . ?
O1 C1 C35 C3 179.1(3) . . . . ?
O1 C1 C35 C15 -0.1(4) . . . . ?
O1 C1 C10 C9 179.9(3) . . . . ?
O1 C1 C10 C11 -1.5(4) . . . . ?
N1 C16 C17 C18 114.1(3) . . . . ?
N1 C16 C17 C26 -64.1(4) . . . . ?
N1 C31 C32 O3 -4.1(5) . . . . ?
N1 C31 C32 O4 177.3(3) . . . . ?
C1 C35 C3 C4 1.1(5) . . . . ?
C1 C35 C15 N1 59.0(4) . . . . ?
C1 C10 C11 C12 179.3(3) . . . . ?
C1 C10 C11 C13 -62.6(4) . . . . ?
C1 C10 C11 C14 60.0(4) . . . . ?
C35 C1 C10 C9 0.2(4) . . . . ?
C35 C1 C10 C11 178.9(3) . . . . ?
C35 C3 C4 C5 -179.6(3) . . . . ?
C35 C3 C4 C9 0.0(4) . . . . ?
C3 C35 C15 N1 -120.2(3) . . . . ?
C3 C4 C5 C6 -62.1(4) . . . . ?
C3 C4 C5 C7 57.3(4) . . . . ?
C3 C4 C5 C8 177.7(3) . . . . ?
C3 C4 C9 C10 -1.1(5) . . . . ?
C4 C9 C10 C1 1.0(5) . . . . ?
C4 C9 C10 C11 -177.6(3) . . . . ?
C5 C4 C9 C10 178.5(3) . . . . ?
C9 C4 C5 C6 118.3(3) . . . . ?
C9 C4 C5 C7 -122.3(3) . . . . ?
C9 C4 C5 C8 -1.9(4) . . . . ?
C9 C10 C11 C12 -2.0(4) . . . . ?
C9 C10 C11 C13 116.0(3) . . . . ?
C9 C10 C11 C14 -121.3(3) . . . . ?
C10 C1 C35 C3 -1.3(4) . . . . ?
C10 C1 C35 C15 179.6(3) . . . . ?
C15 N1 C16 C17 -176.3(2) . . . . ?
C15 N1 C31 C32 60.5(3) . . . . ?
C15 C35 C3 C4 -179.7(3) . . . . ?
C16 N1 C15 C35 172.3(2) . . . . ?
C16 N1 C31 C32 -63.6(3) . . . . ?
C16 C17 C18 C19 -179.5(3) . . . . ?
C16 C17 C26 O2 2.0(5) . . . . ?
C16 C17 C26 C21 -176.9(3) . . . . ?
C17 C18 C19 C20 -2.1(5) . . . . ?
C17 C18 C19 C27 171.3(3) . . . . ?
C18 C17 C26 O2 -176.2(3) . . . . ?
C18 C17 C26 C21 4.9(5) . . . . ?
C18 C19 C20 C21 1.9(5) . . . . ?
C18 C19 C27 C28 -90.4(3) . . . . ?
C18 C19 C27 C29 28.5(4) . . . . ?
C18 C19 C27 C30 149.9(3) . . . . ?
C19 C20 C21 C22 -179.1(3) . . . . ?
C19 C20 C21 C26 1.6(5) . . . . ?
C20 C19 C27 C28 82.7(4) . . . . ?
C20 C19 C27 C29 -158.5(3) . . . . ?
C20 C19 C27 C30 -37.1(4) . . . . ?
C20 C21 C22 C23 124.3(3) . . . . ?
C20 C21 C22 C24 5.3(4) . . . . ?
C20 C21 C22 C25 -114.4(3) . . . . ?
C20 C21 C26 O2 176.2(3) . . . . ?
C20 C21 C26 C17 -5.0(4) . . . . ?
C22 C21 C26 O2 -3.1(5) . . . . ?
C22 C21 C26 C17 175.8(3) . . . . ?
C26 C17 C18 C19 -1.3(5) . . . . ?
C26 C21 C22 C23 -56.4(4) . . . . ?
C26 C21 C22 C24 -175.5(3) . . . . ?
C26 C21 C22 C25 64.9(4) . . . . ?
C27 C19 C20 C21 -171.5(3) . . . . ?
C31 N1 C15 C35 46.1(3) . . . . ?
C31 N1 C16 C17 -50.4(3) . . . . ?
C32 O4 C33 C34 82.2(4) . . . . ?
C33 O4 C32 O3 -5.1(5) . . . . ?
C33 O4 C32 C31 173.5(3) . . . . ?
