#------------------------------------------------------------------------------
#$Date: 2021-11-16 02:13:25 +0200 (Tue, 16 Nov 2021) $
#$Revision: 270672 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/88/7708836.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_7708836
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_absolute_configuration ad
_chemical_formula_moiety         'C40 H66 N2 O4 Pd'
_chemical_formula_sum            'C40 H66 N2 O4 Pd'
_chemical_formula_weight         745.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yac'
_space_group_name_H-M_alt        'P 1 n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-02-03
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6226)
;
_audit_update_record
;
2021-02-18 deposited with the CCDC.	2021-11-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.0420(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9356(4)
_cell_length_b                   26.4605(11)
_cell_length_c                   15.5658(6)
_cell_measurement_reflns_used    9337
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.357
_cell_measurement_theta_min      3.078
_cell_volume                     3952.0(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'Bruker PhotonIII detector'
_diffrn_detector_type            'CCD area detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8Venture'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  'mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0551
_diffrn_reflns_av_unetI/netI     0.0239
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            146440
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.401
_diffrn_reflns_theta_min         2.677
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_type              'Incoatec I\ms'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    0.509
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0582 before and 0.0538 after correction.
The Ratio of minimum to maximum transmission is 0.9143.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.253
_exptl_crystal_description       block
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.470
_refine_diff_density_rms         0.056
_refine_ls_abs_structure_details
;
 Flack x determined using 6940 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.084(5)
_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     905
_refine_ls_number_reflns         15877
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0314
_refine_ls_R_factor_gt           0.0293
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0226P)²+3.7935P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0646
_refine_ls_wR_factor_ref         0.0656
_reflns_Friedel_coverage         0.959
_reflns_Friedel_fraction_full    0.969
_reflns_Friedel_fraction_max     0.960
_reflns_number_gt                15237
_reflns_number_total             15877
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03068j2.cif
_cod_data_source_block           ef89
_cod_database_code               7708836
_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.
;
_shelx_estimated_absorpt_t_max   0.905
_shelx_estimated_absorpt_t_min   0.862
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C13A-C12 = C15-C12 = C15A-C12 = C14-C12 = C14A-C12
 1.52 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C14A) = Uanis(C15)
4. Others
 Sof(HU)=Sof(HV)=Sof(C20A)=Sof(H8DA)=Sof(H9DA)=Sof(H0EA)=1-FVAR(1)
 Sof(HW)=Sof(HX)=Sof(C20)=Sof(HY)=Sof(HZ)=Sof(H0AA)=FVAR(1)
 Sof(C15A)=Sof(H1EA)=Sof(H2EA)=Sof(H3EA)=Sof(C14A)=Sof(H7EA)=Sof(H8EA)=
 Sof(H9EA)=1-FVAR(2)
 Sof(C14)=Sof(HM)=Sof(HN)=Sof(HO)=Sof(C15)=Sof(HP)=Sof(HQ)=Sof(HR)=FVAR(2)
5.a Secondary CH2 refined with riding coordinates:
 C1(H,HA), C16(HS,HT), C19(HU,HV), C19(HW,HX), C21(H1AA,H2AA), C36(H3CA,H4CA),
 C38(H8CA,H9CA), C40(H3DA,H4DA), C1'(H1'A,H1'B), C16'(H16A,H16B), C19'(H19A,
 H19B), C21'(H21A,H21B), C36'(H36A,H36B), C38'(H38A,H38B), C40'(H40A,H40B)
5.b Aromatic/amide H refined with riding coordinates:
 C5(HB), C7(HC), C25(H3AA), C27(H4AA), C5'(H5'), C7'(H7'), C25'(H25'),
 C27'(H27')
5.c Idealised Me refined as rotating group:
 C9(HD,HE,HF), C10(HG,HH,HI), C11(HJ,HK,HL), C14(HM,HN,HO), C15(HP,HQ,HR),
 C20(HY,HZ,H0AA), C29(H5AA,H6AA,H7AA), C30(H8AA,H9AA,H0BA), C31(H1BA,H2BA,H3BA),
  C33(H4BA,H5BA,H6BA), C34(H7BA,H8BA,H9BA), C35(H0CA,H1CA,H2CA), C37(H5CA,H6CA,
 H7CA), C39(H0DA,H1DA,H2DA), C41(H5DA,H6DA,H7DA), C9'(H9'A,H9'B,H9'C),
 C10'(H10A,H10B,H10C), C11'(H11A,H11B,H11C), C13'(H13A,H13B,H13C), C14'(H14A,
 H14B,H14C), C15'(H15A,H15B,H15C), C20'(H20A,H20B,H20C), C29'(H29A,H29B,H29C),
 C30'(H30A,H30B,H30C), C31'(H31A,H31B,H31C), C33'(H33A,H33B,H33C), C34'(H34A,
 H34B,H34C), C35'(H35A,H35B,H35C), C37'(H37A,H37B,H37C), C39'(H39A,H39B,H39C),
 C41'(H41A,H41B,H41C), C20A(H8DA,H9DA,H0EA), C15A(H1EA,H2EA,H3EA), C13A(H4EA,
 H5EA,H6EA), C14A(H7EA,H8EA,H9EA)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, 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 0.63612(2) 0.94488(2) 0.42967(2) 0.01655(9) Uani 1 1 d . . . . .
O1 O 0.6035(4) 0.95106(12) 0.5523(3) 0.0228(8) Uani 1 1 d . . . . .
N2 N 0.4792(3) 1.00078(12) 0.3840(2) 0.0179(7) Uani 1 1 d . . . . .
C1 C 0.8747(4) 0.91541(16) 0.5701(3) 0.0241(9) Uani 1 1 d . . . . .
H H 0.9698 0.9013 0.5910 0.029 Uiso 1 1 calc R . . . .
HA H 0.8818 0.9527 0.5748 0.029 Uiso 1 1 calc R . . . .
O2 O 0.6467(4) 0.94066(10) 0.3020(3) 0.0199(8) Uani 1 1 d . . . . .
N1 N 0.8145(3) 0.90096(12) 0.4744(2) 0.0181(7) Uani 1 1 d . . . . .
C2 C 0.7869(4) 0.89644(15) 0.6287(3) 0.0231(8) Uani 1 1 d . . . . .
C3 C 0.6535(4) 0.91785(14) 0.6177(3) 0.0221(8) Uani 1 1 d . . . . .
C4 C 0.5763(5) 0.90409(18) 0.6793(3) 0.0272(10) Uani 1 1 d . . . . .
C5 C 0.6301(5) 0.86652(17) 0.7411(3) 0.0314(10) Uani 1 1 d . . . . .
HB H 0.5771 0.8568 0.7811 0.038 Uiso 1 1 calc R . . . .
C6 C 0.7575(5) 0.84207(17) 0.7482(3) 0.0321(10) Uani 1 1 d . . . . .
C7 C 0.8355(5) 0.85895(16) 0.6911(3) 0.0274(10) Uani 1 1 d . . . . .
HC H 0.9243 0.8443 0.6952 0.033 Uiso 1 1 calc R . . . .
C8 C 0.4381(5) 0.93017(19) 0.6799(3) 0.0337(10) Uani 1 1 d . . . . .
C9 C 0.3262(5) 0.9172(2) 0.5935(3) 0.0388(11) Uani 1 1 d . . . . .
HD H 0.2445 0.9388 0.5886 0.058 Uiso 1 1 calc GR . . . .
HE H 0.2990 0.8817 0.5949 0.058 Uiso 1 1 calc GR . . . .
HF H 0.3643 0.9230 0.5422 0.058 Uiso 1 1 calc GR . . . .
C10 C 0.4616(5) 0.9876(2) 0.6895(3) 0.0377(11) Uani 1 1 d . . . . .
HG H 0.4989 1.0000 0.6410 0.057 Uiso 1 1 calc GR . . . .
HH H 0.5281 0.9949 0.7467 0.057 Uiso 1 1 calc GR . . . .
HI H 0.3729 1.0045 0.6870 0.057 Uiso 1 1 calc GR . . . .
C11 C 0.3796(6) 0.9131(3) 0.7573(4) 0.0523(15) Uani 1 1 d . . . . .
HJ H 0.4497 0.9186 0.8137 0.078 Uiso 1 1 calc GR . . . .
HK H 0.3560 0.8771 0.7507 0.078 Uiso 1 1 calc GR . . . .
HL H 0.2957 0.9327 0.7569 0.078 Uiso 1 1 calc GR . . . .
C12 C 0.8063(7) 0.7981(2) 0.8119(3) 0.0521(16) Uani 1 1 d D . . . .
C14 C 0.9495(10) 0.7927(5) 0.8465(7) 0.037(2) Uani 0.598(13) 1 d D . P A 1
HM H 0.9939 0.7881 0.7977 0.055 Uiso 0.598(13) 1 calc GR . P A 1
HN H 0.9682 0.7631 0.8858 0.055 Uiso 0.598(13) 1 calc GR . P A 1
HO H 0.9871 0.8230 0.8804 0.055 Uiso 0.598(13) 1 calc GR . P A 1
C15 C 0.7316(10) 0.7477(3) 0.7625(5) 0.0321(18) Uani 0.598(13) 1 d D . P A 1
HP H 0.6305 0.7529 0.7440 0.048 Uiso 0.598(13) 1 calc GR . P A 1
HQ H 0.7532 0.7190 0.8036 0.048 Uiso 0.598(13) 1 calc GR . P A 1
HR H 0.7660 0.7408 0.7101 0.048 Uiso 0.598(13) 1 calc GR . P A 1
C16 C 0.7879(4) 0.84582(14) 0.4656(3) 0.0197(8) Uani 1 1 d . . . . .
HS H 0.7456 0.8380 0.4021 0.024 Uiso 1 1 calc R . . . .
HT H 0.7190 0.8368 0.4990 0.024 Uiso 1 1 calc R . . . .
O3 O 1.0362(3) 0.82621(13) 0.5136(3) 0.0406(8) Uani 1 1 d . . . . .
C17 C 0.9166(5) 0.81273(16) 0.4986(3) 0.0258(9) Uani 1 1 d . . . . .
O4 O 0.8759(4) 0.76588(12) 0.5100(3) 0.0423(9) Uani 1 1 d . . . . .
C19 C 0.9886(7) 0.7285(2) 0.5361(5) 0.0648(19) Uani 1 1 d . . . . .
HU H 0.9536 0.6949 0.5120 0.078 Uiso 0.539(12) 1 calc R . P B 2
HV H 1.0659 0.7380 0.5101 0.078 Uiso 0.539(12) 1 calc R . P B 2
HW H 1.0252 0.7209 0.4841 0.078 Uiso 0.461(12) 1 calc R . P B 1
HX H 1.0655 0.7433 0.5830 0.078 Uiso 0.461(12) 1 calc R . P B 1
C20 C 0.9473(11) 0.6846(4) 0.5669(7) 0.034(3) Uani 0.461(12) 1 d . . P B 1
HY H 0.8931 0.6922 0.6096 0.050 Uiso 0.461(12) 1 calc GR . P B 1
HZ H 1.0295 0.6646 0.5962 0.050 Uiso 0.461(12) 1 calc GR . P B 1
H0AA H 0.8897 0.6653 0.5170 0.050 Uiso 0.461(12) 1 calc GR . P B 1
C21 C 0.9102(4) 0.91931(15) 0.4192(3) 0.0207(8) Uani 1 1 d . . . . .
H1AA H 0.9078 0.9567 0.4165 0.025 Uiso 1 1 calc R . . . .
H2AA H 1.0070 0.9088 0.4479 0.025 Uiso 1 1 calc R . . . .
C22 C 0.8667(4) 0.89825(15) 0.3269(3) 0.0197(8) Uani 1 1 d . . . . .
C23 C 0.7325(4) 0.90986(14) 0.2733(3) 0.0183(8) Uani 1 1 d . . . . .
C24 C 0.6905(4) 0.88783(15) 0.1867(3) 0.0187(9) Uani 1 1 d . . . . .
C25 C 0.7850(4) 0.85665(14) 0.1599(3) 0.0185(8) Uani 1 1 d . . . . .
H3AA H 0.7578 0.8428 0.1017 0.022 Uiso 1 1 calc R . . . .
C26 C 0.9173(4) 0.84452(14) 0.2132(3) 0.0197(8) Uani 1 1 d . . . . .
C27 C 0.9554(4) 0.86586(14) 0.2969(3) 0.0194(8) Uani 1 1 d . . . . .
H4AA H 1.0443 0.8583 0.3351 0.023 Uiso 1 1 calc R . . . .
C28 C 0.5451(4) 0.89746(14) 0.1258(3) 0.0195(8) Uani 1 1 d . . . . .
C29 C 0.4347(4) 0.87842(16) 0.1720(3) 0.0261(9) Uani 1 1 d . . . . .
H5AA H 0.3424 0.8905 0.1392 0.039 Uiso 1 1 calc GR . . . .
H6AA H 0.4566 0.8913 0.2331 0.039 Uiso 1 1 calc GR . . . .
H7AA H 0.4351 0.8414 0.1730 0.039 Uiso 1 1 calc GR . . . .
C30 C 0.5265(4) 0.95446(15) 0.1050(3) 0.0259(9) Uani 1 1 d . . . . .
H8AA H 0.5920 0.9651 0.0710 0.039 Uiso 1 1 calc GR . . . .
H9AA H 0.5449 0.9735 0.1608 0.039 Uiso 1 1 calc GR . . . .
H0BA H 0.4309 0.9609 0.0700 0.039 Uiso 1 1 calc GR . . . .
C31 C 0.5188(4) 0.86948(16) 0.0364(3) 0.0263(9) Uani 1 1 d . . . . .
H1BA H 0.5862 0.8809 0.0044 0.039 Uiso 1 1 calc GR . . . .
H2BA H 0.4241 0.8767 0.0006 0.039 Uiso 1 1 calc GR . . . .
H3BA H 0.5293 0.8330 0.0472 0.039 Uiso 1 1 calc GR . . . .
C32 C 1.0126(4) 0.81022(16) 0.1760(3) 0.0241(8) Uani 1 1 d . . . . .
C33 C 0.9355(5) 0.76156(16) 0.1379(3) 0.0311(10) Uani 1 1 d . . . . .
H4BA H 0.9149 0.7418 0.1862 0.047 Uiso 1 1 calc GR . . . .
H5BA H 0.9943 0.7416 0.1090 0.047 Uiso 1 1 calc GR . . . .
H6BA H 0.8483 0.7703 0.0943 0.047 Uiso 1 1 calc GR . . . .
C34 C 1.1465(5) 0.79641(19) 0.2460(3) 0.0353(11) Uani 1 1 d . . . . .
H7BA H 1.1985 0.8273 0.2682 0.053 Uiso 1 1 calc GR . . . .
H8BA H 1.2039 0.7744 0.2192 0.053 Uiso 1 1 calc GR . . . .
H9BA H 1.1230 0.7787 0.2954 0.053 Uiso 1 1 calc GR . . . .
C35 C 1.0545(4) 0.83868(18) 0.1002(3) 0.0310(10) Uani 1 1 d . . . . .
H0CA H 0.9711 0.8456 0.0521 0.047 Uiso 1 1 calc GR . . . .
H1CA H 1.1192 0.8178 0.0775 0.047 Uiso 1 1 calc GR . . . .
H2CA H 1.0999 0.8706 0.1231 0.047 Uiso 1 1 calc GR . . . .
C36 C 0.5469(4) 1.04309(14) 0.3471(3) 0.0212(8) Uani 1 1 d . . . . .
H3CA H 0.4755 1.0689 0.3219 0.025 Uiso 1 1 calc R . . . .
H4CA H 0.5828 1.0298 0.2978 0.025 Uiso 1 1 calc R . . . .
C37 C 0.6660(5) 1.06825(16) 0.4149(3) 0.0300(10) Uani 1 1 d . . . . .
H5CA H 0.6322 1.0807 0.4648 0.045 Uiso 1 1 calc GR . . . .
H6CA H 0.7018 1.0966 0.3869 0.045 Uiso 1 1 calc GR . . . .
H7CA H 0.7408 1.0436 0.4368 0.045 Uiso 1 1 calc GR . . . .
C38 C 0.3626(4) 0.98186(14) 0.3090(3) 0.0199(8) Uani 1 1 d . . . . .
H8CA H 0.4019 0.9700 0.2603 0.024 Uiso 1 1 calc R . . . .
H9CA H 0.2988 1.0103 0.2857 0.024 Uiso 1 1 calc R . . . .
C39 C 0.2798(4) 0.93938(16) 0.3354(3) 0.0280(9) Uani 1 1 d . . . . .
H0DA H 0.3437 0.9132 0.3669 0.042 Uiso 1 1 calc GR . . . .
H1DA H 0.2170 0.9248 0.2820 0.042 Uiso 1 1 calc GR . . . .
H2DA H 0.2250 0.9526 0.3745 0.042 Uiso 1 1 calc GR . . . .
C40 C 0.4235(5) 1.02074(17) 0.4586(3) 0.0291(9) Uani 1 1 d . . . . .
H3DA H 0.5026 1.0349 0.5048 0.035 Uiso 1 1 calc R . . . .
H4DA H 0.3859 0.9919 0.4856 0.035 Uiso 1 1 calc R . . . .
C41 C 0.3096(5) 1.06144(18) 0.4338(4) 0.0374(11) Uani 1 1 d . . . . .
H5DA H 0.3422 1.0892 0.4026 0.056 Uiso 1 1 calc GR . . . .
H6DA H 0.2889 1.0744 0.4879 0.056 Uiso 1 1 calc GR . . . .
H7DA H 0.2251 1.0467 0.3949 0.056 Uiso 1 1 calc GR . . . .
Pd1' Pd 0.20544(2) 0.55156(2) 0.51197(2) 0.01591(8) Uani 1 1 d . . . . .
O1' O 0.2192(4) 0.55552(10) 0.3842(3) 0.0194(8) Uani 1 1 d . . . . .
N2' N 0.0481(3) 0.49573(12) 0.4652(2) 0.0176(7) Uani 1 1 d . . . . .
C1' C 0.4779(4) 0.58177(14) 0.5036(3) 0.0167(7) Uani 1 1 d . . . . .
H1'A H 0.5713 0.5952 0.5335 0.020 Uiso 1 1 calc R . . . .
H1'B H 0.4837 0.5444 0.5045 0.020 Uiso 1 1 calc R . . . .
O2' O 0.1716(4) 0.54771(12) 0.6349(3) 0.0251(8) Uani 1 1 d . . . . .
N1' N 0.3748(3) 0.59854(12) 0.5539(2) 0.0149(6) Uani 1 1 d . . . . .
C2' C 0.4367(4) 0.59969(13) 0.4095(3) 0.0161(7) Uani 1 1 d . . . . .
C3' C 0.3044(4) 0.58643(13) 0.3551(3) 0.0154(7) Uani 1 1 d . . . . .
C4' C 0.2636(4) 0.60743(14) 0.2675(3) 0.0167(8) Uani 1 1 d . . . . .
C5' C 0.3582(4) 0.63818(13) 0.2400(3) 0.0165(7) Uani 1 1 d . . . . .
H5' H 0.3317 0.6512 0.1811 0.020 Uiso 1 1 calc R . . . .
C6' C 0.4905(4) 0.65122(13) 0.2937(3) 0.0163(7) Uani 1 1 d . . . . .
C7' C 0.5260(4) 0.63187(14) 0.3792(3) 0.0164(7) Uani 1 1 d . . . . .
H7' H 0.6134 0.6407 0.4182 0.020 Uiso 1 1 calc R . . . .
C8' C 0.1168(4) 0.59827(14) 0.2073(3) 0.0195(8) Uani 1 1 d . . . . .
C9' C 0.0111(4) 0.61988(17) 0.2540(3) 0.0260(10) Uani 1 1 d . . . . .
H9'A H -0.0836 0.6111 0.2199 0.039 Uiso 1 1 calc GR . . . .
H9'B H 0.0205 0.6567 0.2578 0.039 Uiso 1 1 calc GR . . . .
H9'C H 0.0287 0.6057 0.3140 0.039 Uiso 1 1 calc GR . . . .
C10' C 0.0935(4) 0.54124(15) 0.1880(3) 0.0233(8) Uani 1 1 d . . . . .
H10A H 0.1126 0.5226 0.2443 0.035 Uiso 1 1 calc GR . . . .
H10B H 0.1563 0.5295 0.1530 0.035 Uiso 1 1 calc GR . . . .
H10C H -0.0033 0.5354 0.1545 0.035 Uiso 1 1 calc GR . . . .
C11' C 0.0920(4) 0.62510(15) 0.1175(3) 0.0235(8) Uani 1 1 d . . . . .
H11A H 0.1550 0.6112 0.0843 0.035 Uiso 1 1 calc GR . . . .
H11B H 0.1100 0.6613 0.1272 0.035 Uiso 1 1 calc GR . . . .
H11C H -0.0048 0.6199 0.0833 0.035 Uiso 1 1 calc GR . . . .
C12' C 0.5860(4) 0.68509(14) 0.2557(3) 0.0181(7) Uani 1 1 d . . . . .
C13' C 0.6239(4) 0.65687(16) 0.1791(3) 0.0241(8) Uani 1 1 d . . . . .
H13A H 0.6678 0.6245 0.2008 0.036 Uiso 1 1 calc GR . . . .
H13B H 0.6889 0.6774 0.1560 0.036 Uiso 1 1 calc GR . . . .
H13C H 0.5392 0.6507 0.1315 0.036 Uiso 1 1 calc GR . . . .
C14' C 0.7212(4) 0.69839(16) 0.3259(3) 0.0257(9) Uani 1 1 d . . . . .
H14A H 0.6985 0.7155 0.3761 0.039 Uiso 1 1 calc GR . . . .
H14B H 0.7781 0.7208 0.2994 0.039 Uiso 1 1 calc GR . . . .
H14C H 0.7733 0.6674 0.3468 0.039 Uiso 1 1 calc GR . . . .
C15' C 0.5131(4) 0.73511(16) 0.2210(3) 0.0283(9) Uani 1 1 d . . . . .
H15A H 0.5757 0.7560 0.1964 0.042 Uiso 1 1 calc GR . . . .
H15B H 0.4895 0.7532 0.2700 0.042 Uiso 1 1 calc GR . . . .
H15C H 0.4278 0.7280 0.1744 0.042 Uiso 1 1 calc GR . . . .
C16' C 0.3295(4) 0.65167(13) 0.5352(3) 0.0154(7) Uani 1 1 d . . . . .
H16A H 0.2640 0.6601 0.5713 0.018 Uiso 1 1 calc R . . . .
H16B H 0.2773 0.6542 0.4718 0.018 Uiso 1 1 calc R . . . .
O3' O 0.5648(3) 0.68434(11) 0.5898(2) 0.0272(7) Uani 1 1 d . . . . .
C17' C 0.4437(4) 0.69089(14) 0.5531(3) 0.0193(8) Uani 1 1 d . . . . .
O4' O 0.3890(3) 0.73507(11) 0.5221(2) 0.0361(8) Uani 1 1 d . . . . .
C19' C 0.4836(6) 0.77823(17) 0.5332(4) 0.0449(14) Uani 1 1 d . . . . .
H19A H 0.5761 0.7675 0.5270 0.054 Uiso 1 1 calc R . . . .
H19B H 0.4956 0.7936 0.5926 0.054 Uiso 1 1 calc R . . . .
C20' C 0.4184(5) 0.81531(16) 0.4617(4) 0.0351(11) Uani 1 1 d . . . . .
H20A H 0.4155 0.8007 0.4033 0.053 Uiso 1 1 calc GR . . . .
H20B H 0.4737 0.8464 0.4699 0.053 Uiso 1 1 calc GR . . . .
H20C H 0.3234 0.8230 0.4650 0.053 Uiso 1 1 calc GR . . . .
C21' C 0.4377(4) 0.58977(15) 0.6514(3) 0.0186(8) Uani 1 1 d . . . . .
H21A H 0.4576 0.5533 0.6616 0.022 Uiso 1 1 calc R . . . .
H21B H 0.5274 0.6082 0.6700 0.022 Uiso 1 1 calc R . . . .
C22' C 0.3448(4) 0.60677(15) 0.7076(3) 0.0204(8) Uani 1 1 d . . . . .
C23' C 0.2163(4) 0.58248(16) 0.6978(3) 0.0234(8) Uani 1 1 d . . . . .
C24' C 0.1379(5) 0.5955(2) 0.7599(3) 0.0288(11) Uani 1 1 d . . . . .
C25' C 0.1871(4) 0.63391(18) 0.8209(3) 0.0293(9) Uani 1 1 d . . . . .
H25' H 0.1338 0.6422 0.8616 0.035 Uiso 1 1 calc R . . . .
C26' C 0.3091(4) 0.66100(17) 0.8266(3) 0.0255(9) Uani 1 1 d . . . . .
C27' C 0.3886(4) 0.64543(16) 0.7687(3) 0.0216(8) Uani 1 1 d . . . . .
H27' H 0.4747 0.6618 0.7714 0.026 Uiso 1 1 calc R . . . .
C28' C 0.0010(5) 0.5676(2) 0.7592(3) 0.0414(13) Uani 1 1 d . . . . .
C29' C -0.1097(5) 0.5808(2) 0.6729(4) 0.0447(13) Uani 1 1 d . . . . .
H29A H -0.1912 0.5590 0.6671 0.067 Uiso 1 1 calc GR . . . .
H29B H -0.0708 0.5757 0.6218 0.067 Uiso 1 1 calc GR . . . .
H29C H -0.1377 0.6162 0.6749 0.067 Uiso 1 1 calc GR . . . .
C30' C 0.0281(5) 0.5106(2) 0.7695(4) 0.0457(14) Uani 1 1 d . . . . .
H30A H 0.0908 0.5037 0.8282 0.069 Uiso 1 1 calc GR . . . .
H30B H 0.0712 0.4989 0.7231 0.069 Uiso 1 1 calc GR . . . .
H30C H -0.0603 0.4929 0.7638 0.069 Uiso 1 1 calc GR . . . .
C31' C -0.0605(6) 0.5844(3) 0.8364(4) 0.0608(19) Uani 1 1 d . . . . .
H31A H 0.0051 0.5759 0.8933 0.091 Uiso 1 1 calc GR . . . .
H31B H -0.1490 0.5669 0.8316 0.091 Uiso 1 1 calc GR . . . .
H31C H -0.0764 0.6210 0.8331 0.091 Uiso 1 1 calc GR . . . .
C32' C 0.3562(5) 0.70561(17) 0.8895(3) 0.0288(10) Uani 1 1 d . . . . .
C33' C 0.3355(6) 0.75472(18) 0.8343(3) 0.0380(11) Uani 1 1 d . . . . .
H33A H 0.3923 0.7535 0.7915 0.057 Uiso 1 1 calc GR . . . .
H33B H 0.3640 0.7837 0.8741 0.057 Uiso 1 1 calc GR . . . .
H33C H 0.2370 0.7582 0.8024 0.057 Uiso 1 1 calc GR . . . .
C34' C 0.5103(5) 0.70056(17) 0.9389(3) 0.0303(10) Uani 1 1 d . . . . .
H34A H 0.5256 0.6682 0.9705 0.045 Uiso 1 1 calc GR . . . .
H34B H 0.5367 0.7283 0.9817 0.045 Uiso 1 1 calc GR . . . .
H34C H 0.5672 0.7020 0.8961 0.045 Uiso 1 1 calc GR . . . .
C35' C 0.2725(6) 0.7102(2) 0.9594(3) 0.0396(12) Uani 1 1 d . . . . .
H35A H 0.1736 0.7146 0.9295 0.059 Uiso 1 1 calc GR . . . .
H35B H 0.3059 0.7394 0.9978 0.059 Uiso 1 1 calc GR . . . .
H35C H 0.2848 0.6794 0.9956 0.059 Uiso 1 1 calc GR . . . .
C36' C -0.0078(4) 0.47633(16) 0.5405(3) 0.0251(9) Uani 1 1 d . . . . .
H36A H -0.0431 0.5055 0.5681 0.030 Uiso 1 1 calc R . . . .
H36B H 0.0706 0.4614 0.5863 0.030 Uiso 1 1 calc R . . . .
C37' C -0.1236(5) 0.43702(17) 0.5151(3) 0.0311(10) Uani 1 1 d . . . . .
H37A H -0.0914 0.4083 0.4859 0.047 Uiso 1 1 calc GR . . . .
H37B H -0.2056 0.4522 0.4742 0.047 Uiso 1 1 calc GR . . . .
H37C H -0.1482 0.4253 0.5688 0.047 Uiso 1 1 calc GR . . . .
C38' C -0.0672(4) 0.51616(15) 0.3916(3) 0.0224(8) Uani 1 1 d . . . . .
H38A H -0.1330 0.4884 0.3675 0.027 Uiso 1 1 calc R . . . .
H38B H -0.0274 0.5281 0.3431 0.027 Uiso 1 1 calc R . . . .
C39' C -0.1470(4) 0.55916(16) 0.4197(3) 0.0303(10) Uani 1 1 d . . . . .
H39A H -0.0817 0.5857 0.4480 0.046 Uiso 1 1 calc GR . . . .
H39B H -0.1970 0.5466 0.4620 0.046 Uiso 1 1 calc GR . . . .
H39C H -0.2139 0.5730 0.3673 0.046 Uiso 1 1 calc GR . . . .
C40' C 0.1132(4) 0.45352(14) 0.4265(3) 0.0205(8) Uani 1 1 d . . . . .
H40A H 0.1492 0.4671 0.3775 0.025 Uiso 1 1 calc R . . . .
H40B H 0.0404 0.4283 0.4006 0.025 Uiso 1 1 calc R . . . .
C41' C 0.2310(4) 0.42715(16) 0.4927(3) 0.0235(8) Uani 1 1 d . . . . .
H41A H 0.1957 0.4124 0.5403 0.035 Uiso 1 1 calc GR . . . .
H41B H 0.3045 0.4517 0.5181 0.035 Uiso 1 1 calc GR . . . .
H41C H 0.2691 0.4003 0.4624 0.035 Uiso 1 1 calc GR . . . .
C20A C 1.0394(10) 0.7251(4) 0.6300(6) 0.038(3) Uani 0.539(12) 1 d . . P B 2
H8DA H 1.1000 0.7541 0.6520 0.057 Uiso 0.539(12) 1 calc GR . P B 2
H9DA H 1.0925 0.6938 0.6457 0.057 Uiso 0.539(12) 1 calc GR . P B 2
H0EA H 0.9607 0.7252 0.6571 0.057 Uiso 0.539(12) 1 calc GR . P B 2
C15A C 0.843(2) 0.7525(5) 0.7592(10) 0.056(5) Uani 0.402(13) 1 d D . P A 2
H1EA H 0.7598 0.7417 0.7140 0.084 Uiso 0.402(13) 1 calc GR . P A 2
H2EA H 0.8775 0.7244 0.8002 0.084 Uiso 0.402(13) 1 calc GR . P A 2
H3EA H 0.9156 0.7625 0.7302 0.084 Uiso 0.402(13) 1 calc GR . P A 2
C13A C 0.7368(6) 0.7974(2) 0.8882(4) 0.0550(16) Uani 1 1 d D . . C 2
H4EA H 0.7556 0.8293 0.9211 0.083 Uiso 1 1 calc GR . . C 2
H5EA H 0.7741 0.7692 0.9282 0.083 Uiso 1 1 calc GR . . C 2
H6EA H 0.6360 0.7931 0.8645 0.083 Uiso 1 1 calc GR . . C 2
C14A C 0.9786(15) 0.8134(6) 0.8628(10) 0.0321(18) Uani 0.402(13) 1 d D . P A 2
H7EA H 1.0297 0.8180 0.8173 0.048 Uiso 0.402(13) 1 calc GR . P A 2
H8EA H 1.0215 0.7861 0.9032 0.048 Uiso 0.402(13) 1 calc GR . P A 2
H9EA H 0.9817 0.8449 0.8966 0.048 Uiso 0.402(13) 1 calc GR . 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'
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
O1 Pd1 N2 88.64(14) . . ?
O1 Pd1 N1 93.46(14) . . ?
O2 Pd1 O1 173.79(17) . . ?
O2 Pd1 N2 86.02(13) . . ?
O2 Pd1 N1 92.35(13) . . ?
N1 Pd1 N2 169.64(12) . . ?
C3 O1 Pd1 123.0(3) . . ?
C36 N2 Pd1 106.5(2) . . ?
C36 N2 C38 106.5(3) . . ?
C36 N2 C40 109.0(3) . . ?
C38 N2 Pd1 112.2(2) . . ?
C38 N2 C40 110.7(3) . . ?
C40 N2 Pd1 111.7(3) . . ?
H C1 HA 107.9 . . ?
N1 C1 H 109.2 . . ?
N1 C1 HA 109.2 . . ?
C2 C1 H 109.2 . . ?
C2 C1 HA 109.2 . . ?
C2 C1 N1 111.8(3) . . ?
C23 O2 Pd1 124.2(3) . . ?
C1 N1 Pd1 105.9(2) . . ?
C1 N1 C21 109.5(3) . . ?
C16 N1 Pd1 113.7(2) . . ?
C16 N1 C1 111.0(3) . . ?
C16 N1 C21 112.6(3) . . ?
C21 N1 Pd1 103.6(2) . . ?
C3 C2 C1 117.9(4) . . ?
C7 C2 C1 120.9(4) . . ?
C7 C2 C3 121.2(4) . . ?
O1 C3 C2 120.5(4) . . ?
O1 C3 C4 121.5(4) . . ?
C2 C3 C4 118.0(4) . . ?
C3 C4 C8 121.9(4) . . ?
C5 C4 C3 118.1(4) . . ?
C5 C4 C8 120.0(5) . . ?
C4 C5 HB 117.9 . . ?
C4 C5 C6 124.2(5) . . ?
C6 C5 HB 117.9 . . ?
C5 C6 C12 122.2(5) . . ?
C7 C6 C5 116.2(4) . . ?
C7 C6 C12 121.6(5) . . ?
C2 C7 C6 121.8(4) . . ?
C2 C7 HC 119.1 . . ?
C6 C7 HC 119.1 . . ?
C4 C8 C9 109.7(4) . . ?
C10 C8 C4 109.3(4) . . ?
C10 C8 C9 111.1(4) . . ?
C11 C8 C4 113.2(4) . . ?
C11 C8 C9 106.6(4) . . ?
C11 C8 C10 107.1(4) . . ?
C8 C9 HD 109.5 . . ?
C8 C9 HE 109.5 . . ?
C8 C9 HF 109.5 . . ?
HD C9 HE 109.5 . . ?
HD C9 HF 109.5 . . ?
HE C9 HF 109.5 . . ?
C8 C10 HG 109.5 . . ?
C8 C10 HH 109.5 . . ?
C8 C10 HI 109.5 . . ?
HG C10 HH 109.5 . . ?
HG C10 HI 109.5 . . ?
HH C10 HI 109.5 . . ?
C8 C11 HJ 109.5 . . ?
C8 C11 HK 109.5 . . ?
C8 C11 HL 109.5 . . ?
HJ C11 HK 109.5 . . ?
HJ C11 HL 109.5 . . ?
HK C11 HL 109.5 . . ?
C6 C12 C15 106.9(4) . . ?
C6 C12 C15A 109.2(6) . . ?
C6 C12 C14A 103.2(7) . . ?
C14 C12 C6 116.8(7) . . ?
C14 C12 C15 113.3(7) . . ?
C15A C12 C14A 94.7(9) . . ?
C13A C12 C6 112.7(5) . . ?
C13A C12 C15A 128.2(8) . . ?
C13A C12 C14A 103.9(6) . . ?
C12 C14 HM 109.5 . . ?
C12 C14 HN 109.5 . . ?
C12 C14 HO 109.5 . . ?
HM C14 HN 109.5 . . ?
HM C14 HO 109.5 . . ?
HN C14 HO 109.5 . . ?
C12 C15 HP 109.5 . . ?
C12 C15 HQ 109.5 . . ?
C12 C15 HR 109.5 . . ?
HP C15 HQ 109.5 . . ?
HP C15 HR 109.5 . . ?
HQ C15 HR 109.5 . . ?
N1 C16 HS 108.6 . . ?
N1 C16 HT 108.6 . . ?
N1 C16 C17 114.9(3) . . ?
HS C16 HT 107.5 . . ?
C17 C16 HS 108.6 . . ?
C17 C16 HT 108.6 . . ?
O3 C17 C16 126.5(4) . . ?
O3 C17 O4 124.7(4) . . ?
O4 C17 C16 108.9(4) . . ?
C17 O4 C19 115.4(4) . . ?
O4 C19 HU 109.3 . . ?
O4 C19 HV 109.3 . . ?
O4 C19 HW 108.9 . . ?
O4 C19 HX 108.9 . . ?
HU C19 HV 108.0 . . ?
HW C19 HX 107.7 . . ?
C20 C19 O4 113.3(7) . . ?
C20 C19 HW 108.9 . . ?
C20 C19 HX 108.9 . . ?
C20A C19 O4 111.6(6) . . ?
C20A C19 HU 109.3 . . ?
C20A C19 HV 109.3 . . ?
C19 C20 HY 109.5 . . ?
C19 C20 HZ 109.5 . . ?
C19 C20 H0AA 109.5 . . ?
HY C20 HZ 109.5 . . ?
HY C20 H0AA 109.5 . . ?
HZ C20 H0AA 109.5 . . ?
N1 C21 H1AA 109.5 . . ?
N1 C21 H2AA 109.5 . . ?
H1AA C21 H2AA 108.0 . . ?
C22 C21 N1 110.9(3) . . ?
C22 C21 H1AA 109.5 . . ?
C22 C21 H2AA 109.5 . . ?
C23 C22 C21 118.6(3) . . ?
C27 C22 C21 120.0(3) . . ?
C27 C22 C23 121.3(4) . . ?
O2 C23 C22 121.5(4) . . ?
O2 C23 C24 120.5(4) . . ?
C22 C23 C24 118.0(3) . . ?
C23 C24 C28 121.0(3) . . ?
C25 C24 C23 118.0(4) . . ?
C25 C24 C28 121.0(4) . . ?
C24 C25 H3AA 117.9 . . ?
C24 C25 C26 124.2(4) . . ?
C26 C25 H3AA 117.9 . . ?
C25 C26 C32 119.4(4) . . ?
C27 C26 C25 116.9(3) . . ?
C27 C26 C32 123.7(3) . . ?
C22 C27 H4AA 119.2 . . ?
C26 C27 C22 121.7(4) . . ?
C26 C27 H4AA 119.2 . . ?
C24 C28 C29 109.1(3) . . ?
C24 C28 C30 109.6(3) . . ?
C24 C28 C31 113.1(3) . . ?
C29 C28 C30 110.8(3) . . ?
C31 C28 C29 106.9(3) . . ?
C31 C28 C30 107.3(3) . . ?
C28 C29 H5AA 109.5 . . ?
C28 C29 H6AA 109.5 . . ?
C28 C29 H7AA 109.5 . . ?
H5AA C29 H6AA 109.5 . . ?
H5AA C29 H7AA 109.5 . . ?
H6AA C29 H7AA 109.5 . . ?
C28 C30 H8AA 109.5 . . ?
C28 C30 H9AA 109.5 . . ?
C28 C30 H0BA 109.5 . . ?
H8AA C30 H9AA 109.5 . . ?
H8AA C30 H0BA 109.5 . . ?
H9AA C30 H0BA 109.5 . . ?
C28 C31 H1BA 109.5 . . ?
C28 C31 H2BA 109.5 . . ?
C28 C31 H3BA 109.5 . . ?
H1BA C31 H2BA 109.5 . . ?
H1BA C31 H3BA 109.5 . . ?
H2BA C31 H3BA 109.5 . . ?
C26 C32 C33 110.3(3) . . ?
C26 C32 C35 108.4(3) . . ?
C33 C32 C35 108.7(4) . . ?
C34 C32 C26 112.5(4) . . ?
C34 C32 C33 109.2(4) . . ?
C34 C32 C35 107.7(4) . . ?
C32 C33 H4BA 109.5 . . ?
C32 C33 H5BA 109.5 . . ?
C32 C33 H6BA 109.5 . . ?
H4BA C33 H5BA 109.5 . . ?
H4BA C33 H6BA 109.5 . . ?
H5BA C33 H6BA 109.5 . . ?
C32 C34 H7BA 109.5 . . ?
C32 C34 H8BA 109.5 . . ?
C32 C34 H9BA 109.5 . . ?
H7BA C34 H8BA 109.5 . . ?
H7BA C34 H9BA 109.5 . . ?
H8BA C34 H9BA 109.5 . . ?
C32 C35 H0CA 109.5 . . ?
C32 C35 H1CA 109.5 . . ?
C32 C35 H2CA 109.5 . . ?
H0CA C35 H1CA 109.5 . . ?
H0CA C35 H2CA 109.5 . . ?
H1CA C35 H2CA 109.5 . . ?
N2 C36 H3CA 108.7 . . ?
N2 C36 H4CA 108.7 . . ?
N2 C36 C37 114.0(3) . . ?
H3CA C36 H4CA 107.6 . . ?
C37 C36 H3CA 108.7 . . ?
C37 C36 H4CA 108.7 . . ?
C36 C37 H5CA 109.5 . . ?
C36 C37 H6CA 109.5 . . ?
C36 C37 H7CA 109.5 . . ?
H5CA C37 H6CA 109.5 . . ?
H5CA C37 H7CA 109.5 . . ?
H6CA C37 H7CA 109.5 . . ?
N2 C38 H8CA 108.8 . . ?
N2 C38 H9CA 108.8 . . ?
N2 C38 C39 113.6(3) . . ?
H8CA C38 H9CA 107.7 . . ?
C39 C38 H8CA 108.8 . . ?
C39 C38 H9CA 108.8 . . ?
C38 C39 H0DA 109.5 . . ?
C38 C39 H1DA 109.5 . . ?
C38 C39 H2DA 109.5 . . ?
H0DA C39 H1DA 109.5 . . ?
H0DA C39 H2DA 109.5 . . ?
H1DA C39 H2DA 109.5 . . ?
N2 C40 H3DA 108.2 . . ?
N2 C40 H4DA 108.2 . . ?
N2 C40 C41 116.4(4) . . ?
H3DA C40 H4DA 107.3 . . ?
C41 C40 H3DA 108.2 . . ?
C41 C40 H4DA 108.2 . . ?
C40 C41 H5DA 109.5 . . ?
C40 C41 H6DA 109.5 . . ?
C40 C41 H7DA 109.5 . . ?
H5DA C41 H6DA 109.5 . . ?
H5DA C41 H7DA 109.5 . . ?
H6DA C41 H7DA 109.5 . . ?
O1' Pd1' N2' 86.08(13) . . ?
O1' Pd1' N1' 91.26(13) . . ?
O2' Pd1' O1' 174.53(17) . . ?
O2' Pd1' N2' 90.04(14) . . ?
O2' Pd1' N1' 93.05(14) . . ?
N1' Pd1' N2' 172.61(13) . . ?
C3' O1' Pd1' 124.9(3) . . ?
C36' N2' Pd1' 110.8(2) . . ?
C38' N2' Pd1' 111.0(2) . . ?
C38' N2' C36' 110.8(3) . . ?
C40' N2' Pd1' 107.4(2) . . ?
C40' N2' C36' 110.1(3) . . ?
C40' N2' C38' 106.6(3) . . ?
H1'A C1' H1'B 108.0 . . ?
N1' C1' H1'A 109.3 . . ?
N1' C1' H1'B 109.3 . . ?
C2' C1' H1'A 109.3 . . ?
C2' C1' H1'B 109.3 . . ?
C2' C1' N1' 111.4(3) . . ?
C23' O2' Pd1' 123.6(3) . . ?
C1' N1' Pd1' 105.5(2) . . ?
C16' N1' Pd1' 109.2(2) . . ?
C16' N1' C1' 112.9(3) . . ?
C16' N1' C21' 111.8(3) . . ?
C21' N1' Pd1' 108.6(2) . . ?
C21' N1' C1' 108.5(3) . . ?
C3' C2' C1' 119.1(3) . . ?
C7' C2' C1' 119.3(3) . . ?
C7' C2' C3' 121.5(3) . . ?
O1' C3' C2' 121.4(4) . . ?
O1' C3' C4' 120.9(4) . . ?
C2' C3' C4' 117.8(3) . . ?
C3' C4' C8' 120.7(3) . . ?
C5' C4' C3' 118.3(4) . . ?
C5' C4' C8' 121.0(4) . . ?
C4' C5' H5' 117.9 . . ?
C4' C5' C6' 124.2(4) . . ?
C6' C5' H5' 117.9 . . ?
C5' C6' C12' 119.4(3) . . ?
C7' C6' C5' 116.6(3) . . ?
C7' C6' C12' 124.0(3) . . ?
C2' C7' H7' 119.2 . . ?
C6' C7' C2' 121.6(3) . . ?
C6' C7' H7' 119.2 . . ?
C4' C8' C9' 108.1(3) . . ?
C4' C8' C10' 110.1(3) . . ?
C9' C8' C10' 111.7(3) . . ?
C11' C8' C4' 112.8(3) . . ?
C11' C8' C9' 107.0(3) . . ?
C11' C8' C10' 107.2(3) . . ?
C8' C9' H9'A 109.5 . . ?
C8' C9' H9'B 109.5 . . ?
C8' C9' H9'C 109.5 . . ?
H9'A C9' H9'B 109.5 . . ?
H9'A C9' H9'C 109.5 . . ?
H9'B C9' H9'C 109.5 . . ?
C8' C10' H10A 109.5 . . ?
C8' C10' H10B 109.5 . . ?
C8' C10' H10C 109.5 . . ?
H10A C10' H10B 109.5 . . ?
H10A C10' H10C 109.5 . . ?
H10B C10' H10C 109.5 . . ?
C8' C11' H11A 109.5 . . ?
C8' C11' H11B 109.5 . . ?
C8' C11' H11C 109.5 . . ?
H11A C11' H11B 109.5 . . ?
H11A C11' H11C 109.5 . . ?
H11B C11' H11C 109.5 . . ?
C6' C12' C13' 108.5(3) . . ?
C6' C12' C14' 112.0(3) . . ?
C6' C12' C15' 110.9(3) . . ?
C13' C12' C14' 108.6(3) . . ?
C13' C12' C15' 109.5(3) . . ?
C14' C12' C15' 107.3(3) . . ?
C12' C13' H13A 109.5 . . ?
C12' C13' H13B 109.5 . . ?
C12' C13' H13C 109.5 . . ?
H13A C13' H13B 109.5 . . ?
H13A C13' H13C 109.5 . . ?
H13B C13' H13C 109.5 . . ?
C12' C14' H14A 109.5 . . ?
C12' C14' H14B 109.5 . . ?
C12' C14' H14C 109.5 . . ?
H14A C14' H14B 109.5 . . ?
H14A C14' H14C 109.5 . . ?
H14B C14' H14C 109.5 . . ?
C12' C15' H15A 109.5 . . ?
C12' C15' H15B 109.5 . . ?
C12' C15' H15C 109.5 . . ?
H15A C15' H15B 109.5 . . ?
H15A C15' H15C 109.5 . . ?
H15B C15' H15C 109.5 . . ?
N1' C16' H16A 108.2 . . ?
N1' C16' H16B 108.2 . . ?
N1' C16' C17' 116.2(3) . . ?
H16A C16' H16B 107.4 . . ?
C17' C16' H16A 108.2 . . ?
C17' C16' H16B 108.2 . . ?
O3' C17' C16' 126.8(3) . . ?
O3' C17' O4' 124.4(4) . . ?
O4' C17' C16' 108.8(3) . . ?
C17' O4' C19' 117.1(3) . . ?
O4' C19' H19A 110.4 . . ?
O4' C19' H19B 110.4 . . ?
O4' C19' C20' 106.5(4) . . ?
H19A C19' H19B 108.6 . . ?
C20' C19' H19A 110.4 . . ?
C20' C19' H19B 110.4 . . ?
C19' C20' H20A 109.5 . . ?
C19' C20' H20B 109.5 . . ?
C19' C20' H20C 109.5 . . ?
H20A C20' H20B 109.5 . . ?
H20A C20' H20C 109.5 . . ?
H20B C20' H20C 109.5 . . ?
N1' C21' H21A 109.0 . . ?
N1' C21' H21B 109.0 . . ?
H21A C21' H21B 107.8 . . ?
C22' C21' N1' 112.7(3) . . ?
C22' C21' H21A 109.0 . . ?
C22' C21' H21B 109.0 . . ?
C23' C22' C21' 118.7(4) . . ?
C27' C22' C21' 119.4(3) . . ?
C27' C22' C23' 121.9(4) . . ?
O2' C23' C22' 121.2(4) . . ?
O2' C23' C24' 121.7(4) . . ?
C22' C23' C24' 117.1(4) . . ?
C23' C24' C28' 120.9(5) . . ?
C25' C24' C23' 118.7(4) . . ?
C25' C24' C28' 120.4(4) . . ?
C24' C25' H25' 117.8 . . ?
C26' C25' C24' 124.5(4) . . ?
C26' C25' H25' 117.8 . . ?
C25' C26' C27' 115.7(4) . . ?
C25' C26' C32' 123.8(4) . . ?
C27' C26' C32' 120.5(4) . . ?
C22' C27' C26' 121.8(4) . . ?
C22' C27' H27' 119.1 . . ?
C26' C27' H27' 119.1 . . ?
C24' C28' C31' 112.5(5) . . ?
C29' C28' C24' 109.1(4) . . ?
C29' C28' C31' 106.0(4) . . ?
C30' C28' C24' 109.8(4) . . ?
C30' C28' C29' 112.4(5) . . ?
C30' C28' C31' 107.1(5) . . ?
C28' C29' H29A 109.5 . . ?
C28' C29' H29B 109.5 . . ?
C28' C29' H29C 109.5 . . ?
H29A C29' H29B 109.5 . . ?
H29A C29' H29C 109.5 . . ?
H29B C29' H29C 109.5 . . ?
C28' C30' H30A 109.5 . . ?
C28' C30' H30B 109.5 . . ?
C28' C30' H30C 109.5 . . ?
H30A C30' H30B 109.5 . . ?
H30A C30' H30C 109.5 . . ?
H30B C30' H30C 109.5 . . ?
C28' C31' H31A 109.5 . . ?
C28' C31' H31B 109.5 . . ?
C28' C31' H31C 109.5 . . ?
H31A C31' H31B 109.5 . . ?
H31A C31' H31C 109.5 . . ?
H31B C31' H31C 109.5 . . ?
C26' C32' C33' 108.7(4) . . ?
C26' C32' C34' 110.8(4) . . ?
C26' C32' C35' 112.5(4) . . ?
C34' C32' C33' 109.0(4) . . ?
C34' C32' C35' 107.8(4) . . ?
C35' C32' C33' 108.1(4) . . ?
C32' C33' H33A 109.5 . . ?
C32' C33' H33B 109.5 . . ?
C32' C33' H33C 109.5 . . ?
H33A C33' H33B 109.5 . . ?
H33A C33' H33C 109.5 . . ?
H33B C33' H33C 109.5 . . ?
C32' C34' H34A 109.5 . . ?
C32' C34' H34B 109.5 . . ?
C32' C34' H34C 109.5 . . ?
H34A C34' H34B 109.5 . . ?
H34A C34' H34C 109.5 . . ?
H34B C34' H34C 109.5 . . ?
C32' C35' H35A 109.5 . . ?
C32' C35' H35B 109.5 . . ?
C32' C35' H35C 109.5 . . ?
H35A C35' H35B 109.5 . . ?
H35A C35' H35C 109.5 . . ?
H35B C35' H35C 109.5 . . ?
N2' C36' H36A 108.3 . . ?
N2' C36' H36B 108.3 . . ?
N2' C36' C37' 115.8(4) . . ?
H36A C36' H36B 107.4 . . ?
C37' C36' H36A 108.3 . . ?
C37' C36' H36B 108.3 . . ?
C36' C37' H37A 109.5 . . ?
C36' C37' H37B 109.5 . . ?
C36' C37' H37C 109.5 . . ?
H37A C37' H37B 109.5 . . ?
H37A C37' H37C 109.5 . . ?
H37B C37' H37C 109.5 . . ?
N2' C38' H38A 108.8 . . ?
N2' C38' H38B 108.8 . . ?
N2' C38' C39' 113.9(4) . . ?
H38A C38' H38B 107.7 . . ?
C39' C38' H38A 108.8 . . ?
C39' C38' H38B 108.8 . . ?
C38' C39' H39A 109.5 . . ?
C38' C39' H39B 109.5 . . ?
C38' C39' H39C 109.5 . . ?
H39A C39' H39B 109.5 . . ?
H39A C39' H39C 109.5 . . ?
H39B C39' H39C 109.5 . . ?
N2' C40' H40A 108.7 . . ?
N2' C40' H40B 108.7 . . ?
N2' C40' C41' 114.1(3) . . ?
H40A C40' H40B 107.6 . . ?
C41' C40' H40A 108.7 . . ?
C41' C40' H40B 108.7 . . ?
C40' C41' H41A 109.5 . . ?
C40' C41' H41B 109.5 . . ?
C40' C41' H41C 109.5 . . ?
H41A C41' H41B 109.5 . . ?
H41A C41' H41C 109.5 . . ?
H41B C41' H41C 109.5 . . ?
C19 C20A H8DA 109.5 . . ?
C19 C20A H9DA 109.5 . . ?
C19 C20A H0EA 109.5 . . ?
H8DA C20A H9DA 109.5 . . ?
H8DA C20A H0EA 109.5 . . ?
H9DA C20A H0EA 109.5 . . ?
C12 C15A H1EA 109.5 . . ?
C12 C15A H2EA 109.5 . . ?
C12 C15A H3EA 109.5 . . ?
H1EA C15A H2EA 109.5 . . ?
H1EA C15A H3EA 109.5 . . ?
H2EA C15A H3EA 109.5 . . ?
C12 C13A H4EA 109.5 . . ?
C12 C13A H5EA 109.5 . . ?
C12 C13A H6EA 109.5 . . ?
H4EA C13A H5EA 109.5 . . ?
H4EA C13A H6EA 109.5 . . ?
H5EA C13A H6EA 109.5 . . ?
C12 C14A H7EA 109.5 . . ?
C12 C14A H8EA 109.5 . . ?
C12 C14A H9EA 109.5 . . ?
H7EA C14A H8EA 109.5 . . ?
H7EA C14A H9EA 109.5 . . ?
H8EA C14A H9EA 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 2.024(4) . ?
Pd1 N2 2.133(3) . ?
Pd1 O2 2.020(4) . ?
Pd1 N1 2.082(3) . ?
O1 C3 1.339(5) . ?
N2 C36 1.496(5) . ?
N2 C38 1.502(5) . ?
N2 C40 1.506(5) . ?
C1 H 0.9900 . ?
C1 HA 0.9900 . ?
C1 N1 1.503(5) . ?
C1 C2 1.502(6) . ?
O2 C23 1.337(5) . ?
N1 C16 1.483(5) . ?
N1 C21 1.517(5) . ?
C2 C3 1.410(6) . ?
C2 C7 1.386(6) . ?
C3 C4 1.422(7) . ?
C4 C5 1.391(7) . ?
C4 C8 1.539(7) . ?
C5 HB 0.9500 . ?
C5 C6 1.400(7) . ?
C6 C7 1.395(7) . ?
C6 C12 1.524(7) . ?
C7 HC 0.9500 . ?
C8 C9 1.545(7) . ?
C8 C10 1.539(7) . ?
C8 C11 1.535(7) . ?
C9 HD 0.9800 . ?
C9 HE 0.9800 . ?
C9 HF 0.9800 . ?
C10 HG 0.9800 . ?
C10 HH 0.9800 . ?
C10 HI 0.9800 . ?
C11 HJ 0.9800 . ?
C11 HK 0.9800 . ?
C11 HL 0.9800 . ?
C12 C14 1.392(11) . ?
C12 C15 1.619(9) . ?
C12 C15A 1.556(14) . ?
C12 C13A 1.521(8) . ?
C12 C14A 1.738(15) . ?
C14 HM 0.9800 . ?
C14 HN 0.9800 . ?
C14 HO 0.9800 . ?
C15 HP 0.9800 . ?
C15 HQ 0.9800 . ?
C15 HR 0.9800 . ?
C16 HS 0.9900 . ?
C16 HT 0.9900 . ?
C16 C17 1.524(5) . ?
O3 C17 1.205(6) . ?
C17 O4 1.330(5) . ?
O4 C19 1.471(6) . ?
C19 HU 0.9900 . ?
C19 HV 0.9900 . ?
C19 HW 0.9900 . ?
C19 HX 0.9900 . ?
C19 C20 1.359(12) . ?
C19 C20A 1.420(11) . ?
C20 HY 0.9800 . ?
C20 HZ 0.9800 . ?
C20 H0AA 0.9800 . ?
C21 H1AA 0.9900 . ?
C21 H2AA 0.9900 . ?
C21 C22 1.496(6) . ?
C22 C23 1.410(5) . ?
C22 C27 1.393(5) . ?
C23 C24 1.428(6) . ?
C24 C25 1.393(6) . ?
C24 C28 1.530(5) . ?
C25 H3AA 0.9500 . ?
C25 C26 1.397(5) . ?
C26 C27 1.380(6) . ?
C26 C32 1.530(5) . ?
C27 H4AA 0.9500 . ?
C28 C29 1.543(6) . ?
C28 C30 1.543(5) . ?
C28 C31 1.538(6) . ?
C29 H5AA 0.9800 . ?
C29 H6AA 0.9800 . ?
C29 H7AA 0.9800 . ?
C30 H8AA 0.9800 . ?
C30 H9AA 0.9800 . ?
C30 H0BA 0.9800 . ?
C31 H1BA 0.9800 . ?
C31 H2BA 0.9800 . ?
C31 H3BA 0.9800 . ?
C32 C33 1.536(6) . ?
C32 C34 1.529(6) . ?
C32 C35 1.545(6) . ?
C33 H4BA 0.9800 . ?
C33 H5BA 0.9800 . ?
C33 H6BA 0.9800 . ?
C34 H7BA 0.9800 . ?
C34 H8BA 0.9800 . ?
C34 H9BA 0.9800 . ?
C35 H0CA 0.9800 . ?
C35 H1CA 0.9800 . ?
C35 H2CA 0.9800 . ?
C36 H3CA 0.9900 . ?
C36 H4CA 0.9900 . ?
C36 C37 1.520(6) . ?
C37 H5CA 0.9800 . ?
C37 H6CA 0.9800 . ?
C37 H7CA 0.9800 . ?
C38 H8CA 0.9900 . ?
C38 H9CA 0.9900 . ?
C38 C39 1.512(5) . ?
C39 H0DA 0.9800 . ?
C39 H1DA 0.9800 . ?
C39 H2DA 0.9800 . ?
C40 H3DA 0.9900 . ?
C40 H4DA 0.9900 . ?
C40 C41 1.538(6) . ?
C41 H5DA 0.9800 . ?
C41 H6DA 0.9800 . ?
C41 H7DA 0.9800 . ?
Pd1' O1' 2.031(4) . ?
Pd1' N2' 2.137(3) . ?
Pd1' O2' 2.029(4) . ?
Pd1' N1' 2.057(3) . ?
O1' C3' 1.338(5) . ?
N2' C36' 1.511(5) . ?
N2' C38' 1.495(5) . ?
N2' C40' 1.494(5) . ?
C1' H1'A 0.9900 . ?
C1' H1'B 0.9900 . ?
C1' N1' 1.509(5) . ?
C1' C2' 1.492(5) . ?
O2' C23' 1.333(6) . ?
N1' C16' 1.482(4) . ?
N1' C21' 1.502(5) . ?
C2' C3' 1.411(5) . ?
C2' C7' 1.398(5) . ?
C3' C4' 1.429(6) . ?
C4' C5' 1.393(6) . ?
C4' C8' 1.535(6) . ?
C5' H5' 0.9500 . ?
C5' C6' 1.405(5) . ?
C6' C7' 1.383(5) . ?
C6' C12' 1.532(5) . ?
C7' H7' 0.9500 . ?
C8' C9' 1.535(5) . ?
C8' C10' 1.544(5) . ?
C8' C11' 1.530(5) . ?
C9' H9'A 0.9800 . ?
C9' H9'B 0.9800 . ?
C9' H9'C 0.9800 . ?
C10' H10A 0.9800 . ?
C10' H10B 0.9800 . ?
C10' H10C 0.9800 . ?
C11' H11A 0.9800 . ?
C11' H11B 0.9800 . ?
C11' H11C 0.9800 . ?
C12' C13' 1.535(5) . ?
C12' C14' 1.536(5) . ?
C12' C15' 1.538(5) . ?
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 0.9800 . ?
C15' H15B 0.9800 . ?
C15' H15C 0.9800 . ?
C16' H16A 0.9900 . ?
C16' H16B 0.9900 . ?
C16' C17' 1.509(5) . ?
O3' C17' 1.203(5) . ?
C17' O4' 1.326(5) . ?
O4' C19' 1.461(5) . ?
C19' H19A 0.9900 . ?
C19' H19B 0.9900 . ?
C19' C20' 1.499(6) . ?
C20' H20A 0.9800 . ?
C20' H20B 0.9800 . ?
C20' H20C 0.9800 . ?
C21' H21A 0.9900 . ?
C21' H21B 0.9900 . ?
C21' C22' 1.497(5) . ?
C22' C23' 1.401(6) . ?
C22' C27' 1.387(6) . ?
C23' C24' 1.432(6) . ?
C24' C25' 1.392(7) . ?
C24' C28' 1.544(6) . ?
C25' H25' 0.9500 . ?
C25' C26' 1.391(6) . ?
C26' C27' 1.406(6) . ?
C26' C32' 1.527(7) . ?
C27' H27' 0.9500 . ?
C28' C29' 1.539(7) . ?
C28' C30' 1.533(8) . ?
C28' C31' 1.548(7) . ?
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 0.9800 . ?
C31' H31B 0.9800 . ?
C31' H31C 0.9800 . ?
C32' C33' 1.542(6) . ?
C32' C34' 1.530(7) . ?
C32' C35' 1.536(6) . ?
C33' H33A 0.9800 . ?
C33' H33B 0.9800 . ?
C33' H33C 0.9800 . ?
C34' H34A 0.9800 . ?
C34' H34B 0.9800 . ?
C34' H34C 0.9800 . ?
C35' H35A 0.9800 . ?
C35' H35B 0.9800 . ?
C35' H35C 0.9800 . ?
C36' H36A 0.9900 . ?
C36' H36B 0.9900 . ?
C36' C37' 1.525(6) . ?
C37' H37A 0.9800 . ?
C37' H37B 0.9800 . ?
C37' H37C 0.9800 . ?
C38' H38A 0.9900 . ?
C38' H38B 0.9900 . ?
C38' C39' 1.515(6) . ?
C39' H39A 0.9800 . ?
C39' H39B 0.9800 . ?
C39' H39C 0.9800 . ?
C40' H40A 0.9900 . ?
C40' H40B 0.9900 . ?
C40' C41' 1.514(5) . ?
C41' H41A 0.9800 . ?
C41' H41B 0.9800 . ?
C41' H41C 0.9800 . ?
C20A H8DA 0.9800 . ?
C20A H9DA 0.9800 . ?
C20A H0EA 0.9800 . ?
C15A H1EA 0.9800 . ?
C15A H2EA 0.9800 . ?
C15A H3EA 0.9800 . ?
C13A H4EA 0.9800 . ?
C13A H5EA 0.9800 . ?
C13A H6EA 0.9800 . ?
C14A H7EA 0.9800 . ?
C14A H8EA 0.9800 . ?
C14A H9EA 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 C3 C2 37.9(5) . . . . ?
Pd1 O1 C3 C4 -143.8(3) . . . . ?
Pd1 N2 C36 C37 -61.8(4) . . . . ?
Pd1 N2 C38 C39 65.2(4) . . . . ?
Pd1 N2 C40 C41 179.9(3) . . . . ?
Pd1 O2 C23 C22 -34.6(5) . . . . ?
Pd1 O2 C23 C24 145.7(3) . . . . ?
Pd1 N1 C16 C17 -179.5(3) . . . . ?
Pd1 N1 C21 C22 -76.9(3) . . . . ?
O1 C3 C4 C5 175.2(4) . . . . ?
O1 C3 C4 C8 -6.0(6) . . . . ?
C1 N1 C16 C17 -60.1(4) . . . . ?
C1 N1 C21 C22 170.5(3) . . . . ?
C1 C2 C3 O1 5.2(6) . . . . ?
C1 C2 C3 C4 -173.2(4) . . . . ?
C1 C2 C7 C6 177.8(4) . . . . ?
O2 C23 C24 C25 179.0(4) . . . . ?
O2 C23 C24 C28 -2.0(6) . . . . ?
N1 C1 C2 C3 -67.7(4) . . . . ?
N1 C1 C2 C7 112.0(4) . . . . ?
N1 C16 C17 O3 -15.8(6) . . . . ?
N1 C16 C17 O4 163.2(4) . . . . ?
N1 C21 C22 C23 60.6(5) . . . . ?
N1 C21 C22 C27 -116.2(4) . . . . ?
C2 C1 N1 Pd1 71.0(3) . . . . ?
C2 C1 N1 C16 -52.9(4) . . . . ?
C2 C1 N1 C21 -177.8(3) . . . . ?
C2 C3 C4 C5 -6.4(6) . . . . ?
C2 C3 C4 C8 172.4(4) . . . . ?
C3 C2 C7 C6 -2.5(6) . . . . ?
C3 C4 C5 C6 1.6(7) . . . . ?
C3 C4 C8 C9 66.7(6) . . . . ?
C3 C4 C8 C10 -55.3(6) . . . . ?
C3 C4 C8 C11 -174.5(5) . . . . ?
C4 C5 C6 C7 2.9(7) . . . . ?
C4 C5 C6 C12 -174.8(4) . . . . ?
C5 C4 C8 C9 -114.4(5) . . . . ?
C5 C4 C8 C10 123.6(5) . . . . ?
C5 C4 C8 C11 4.4(7) . . . . ?
C5 C6 C7 C2 -2.4(6) . . . . ?
C5 C6 C12 C14 -149.4(7) . . . . ?
C5 C6 C12 C15 82.5(6) . . . . ?
C5 C6 C12 C15A 126.4(9) . . . . ?
C5 C6 C12 C13A -22.4(7) . . . . ?
C5 C6 C12 C14A -133.8(7) . . . . ?
C7 C2 C3 O1 -174.6(4) . . . . ?
C7 C2 C3 C4 7.0(6) . . . . ?
C7 C6 C12 C14 33.1(8) . . . . ?
C7 C6 C12 C15 -95.0(6) . . . . ?
C7 C6 C12 C15A -51.2(10) . . . . ?
C7 C6 C12 C13A 160.1(5) . . . . ?
C7 C6 C12 C14A 48.7(7) . . . . ?
C8 C4 C5 C6 -177.3(4) . . . . ?
C12 C6 C7 C2 175.2(4) . . . . ?
C16 N1 C21 C22 46.5(4) . . . . ?
C16 C17 O4 C19 176.0(4) . . . . ?
O3 C17 O4 C19 -4.9(7) . . . . ?
C17 O4 C19 C20 165.5(7) . . . . ?
C17 O4 C19 C20A 89.8(7) . . . . ?
C21 N1 C16 C17 63.0(4) . . . . ?
C21 C22 C23 O2 2.7(6) . . . . ?
C21 C22 C23 C24 -177.5(3) . . . . ?
C21 C22 C27 C26 178.1(4) . . . . ?
C22 C23 C24 C25 -0.7(5) . . . . ?
C22 C23 C24 C28 178.3(3) . . . . ?
C23 C22 C27 C26 1.3(6) . . . . ?
C23 C24 C25 C26 1.7(6) . . . . ?
C23 C24 C28 C29 -59.9(5) . . . . ?
C23 C24 C28 C30 61.6(5) . . . . ?
C23 C24 C28 C31 -178.7(4) . . . . ?
C24 C25 C26 C27 -1.1(6) . . . . ?
C24 C25 C26 C32 -179.4(4) . . . . ?
C25 C24 C28 C29 119.1(4) . . . . ?
C25 C24 C28 C30 -119.4(4) . . . . ?
C25 C24 C28 C31 0.3(5) . . . . ?
C25 C26 C27 C22 -0.4(6) . . . . ?
C25 C26 C32 C33 -51.8(5) . . . . ?
C25 C26 C32 C34 -174.0(4) . . . . ?
C25 C26 C32 C35 67.1(5) . . . . ?
C27 C22 C23 O2 179.6(4) . . . . ?
C27 C22 C23 C24 -0.7(6) . . . . ?
C27 C26 C32 C33 130.0(4) . . . . ?
C27 C26 C32 C34 7.8(6) . . . . ?
C27 C26 C32 C35 -111.1(4) . . . . ?
C28 C24 C25 C26 -177.4(4) . . . . ?
C32 C26 C27 C22 177.8(4) . . . . ?
C36 N2 C38 C39 -178.6(3) . . . . ?
C36 N2 C40 C41 62.5(5) . . . . ?
C38 N2 C36 C37 178.3(3) . . . . ?
C38 N2 C40 C41 -54.3(5) . . . . ?
C40 N2 C36 C37 58.8(4) . . . . ?
C40 N2 C38 C39 -60.2(4) . . . . ?
Pd1' O1' C3' C2' 33.3(5) . . . . ?
Pd1' O1' C3' C4' -146.2(3) . . . . ?
Pd1' N2' C36' C37' 178.6(3) . . . . ?
Pd1' N2' C38' C39' -64.3(4) . . . . ?
Pd1' N2' C40' C41' 62.4(3) . . . . ?
Pd1' O2' C23' C22' -36.3(5) . . . . ?
Pd1' O2' C23' C24' 145.8(4) . . . . ?
Pd1' N1' C16' C17' -173.9(3) . . . . ?
Pd1' N1' C21' C22' -67.5(3) . . . . ?
O1' C3' C4' C5' -178.2(3) . . . . ?
O1' C3' C4' C8' 4.6(5) . . . . ?
C1' N1' C16' C17' -56.8(4) . . . . ?
C1' N1' C21' C22' 178.2(3) . . . . ?
C1' C2' C3' O1' -4.4(5) . . . . ?
C1' C2' C3' C4' 175.2(3) . . . . ?
C1' C2' C7' C6' -177.3(3) . . . . ?
O2' C23' C24' C25' -176.8(4) . . . . ?
O2' C23' C24' C28' 3.0(7) . . . . ?
N1' C1' C2' C3' -56.8(4) . . . . ?
N1' C1' C2' C7' 119.0(4) . . . . ?
N1' C16' C17' O3' -8.8(6) . . . . ?
N1' C16' C17' O4' 171.7(3) . . . . ?
N1' C21' C22' C23' 64.0(4) . . . . ?
N1' C21' C22' C27' -116.9(4) . . . . ?
C2' C1' N1' Pd1' 76.4(3) . . . . ?
C2' C1' N1' C16' -42.8(4) . . . . ?
C2' C1' N1' C21' -167.3(3) . . . . ?
C2' C3' C4' C5' 2.3(5) . . . . ?
C2' C3' C4' C8' -174.9(3) . . . . ?
C3' C2' C7' C6' -1.6(5) . . . . ?
C3' C4' C5' C6' -1.9(6) . . . . ?
C3' C4' C8' C9' 60.3(4) . . . . ?
C3' C4' C8' C10' -62.0(5) . . . . ?
C3' C4' C8' C11' 178.3(3) . . . . ?
C4' C5' C6' C7' -0.2(5) . . . . ?
C4' C5' C6' C12' 179.6(3) . . . . ?
C5' C4' C8' C9' -116.9(4) . . . . ?
C5' C4' C8' C10' 120.9(4) . . . . ?
C5' C4' C8' C11' 1.2(5) . . . . ?
C5' C6' C7' C2' 2.0(5) . . . . ?
C5' C6' C12' C13' -64.3(4) . . . . ?
C5' C6' C12' C14' 175.8(3) . . . . ?
C5' C6' C12' C15' 55.9(5) . . . . ?
C7' C2' C3' O1' 179.8(3) . . . . ?
C7' C2' C3' C4' -0.6(5) . . . . ?
C7' C6' C12' C13' 115.4(4) . . . . ?
C7' C6' C12' C14' -4.4(5) . . . . ?
C7' C6' C12' C15' -124.3(4) . . . . ?
C8' C4' C5' C6' 175.2(3) . . . . ?
C12' C6' C7' C2' -177.8(3) . . . . ?
C16' N1' C21' C22' 53.1(4) . . . . ?
C16' C17' O4' C19' 180.0(4) . . . . ?
O3' C17' O4' C19' 0.5(7) . . . . ?
C17' O4' C19' C20' 155.3(4) . . . . ?
C21' N1' C16' C17' 65.9(4) . . . . ?
C21' C22' C23' O2' -5.4(6) . . . . ?
C21' C22' C23' C24' 172.7(4) . . . . ?
C21' C22' C27' C26' -176.4(4) . . . . ?
C22' C23' C24' C25' 5.2(6) . . . . ?
C22' C23' C24' C28' -175.0(4) . . . . ?
C23' C22' C27' C26' 2.7(6) . . . . ?
C23' C24' C25' C26' -0.3(7) . . . . ?
C23' C24' C28' C29' -67.5(6) . . . . ?
C23' C24' C28' C30' 56.1(6) . . . . ?
C23' C24' C28' C31' 175.3(5) . . . . ?
C24' C25' C26' C27' -3.5(6) . . . . ?
C24' C25' C26' C32' 175.4(4) . . . . ?
C25' C24' C28' C29' 112.4(5) . . . . ?
C25' C24' C28' C30' -124.1(5) . . . . ?
C25' C24' C28' C31' -4.9(7) . . . . ?
C25' C26' C27' C22' 2.4(6) . . . . ?
C25' C26' C32' C33' -107.2(5) . . . . ?
C25' C26' C32' C34' 133.1(4) . . . . ?
C25' C26' C32' C35' 12.4(6) . . . . ?
C27' C22' C23' O2' 175.5(4) . . . . ?
C27' C22' C23' C24' -6.4(6) . . . . ?
C27' C26' C32' C33' 71.7(5) . . . . ?
C27' C26' C32' C34' -48.0(5) . . . . ?
C27' C26' C32' C35' -168.7(4) . . . . ?
C28' C24' C25' C26' 179.9(4) . . . . ?
C32' C26' C27' C22' -176.6(4) . . . . ?
C36' N2' C38' C39' 59.2(4) . . . . ?
C36' N2' C40' C41' -58.3(4) . . . . ?
C38' N2' C36' C37' 55.0(5) . . . . ?
C38' N2' C40' C41' -178.6(3) . . . . ?
C40' N2' C36' C37' -62.7(4) . . . . ?
C40' N2' C38' C39' 179.1(3) . . . . ?
