#------------------------------------------------------------------------------
#$Date: 2024-04-17 04:38:50 +0300 (Wed, 17 Apr 2024) $
#$Revision: 291248 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/84/7248427.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_7248427
loop_
_publ_author_name
'Antoniou, Ioakeim M.'
'Ioannou, Natalia'
'Panagiotou, Nikos'
'Georgiades, Savvas N.'
_publ_section_title
;
 LED-induced Ru-photoredox Pd-catalyzed C--H arylation of
 (6-phenylpyridin-2-yl)pyrimidines and heteroaryl counterparts
;
_journal_issue                   17
_journal_name_full               'RSC Advances'
_journal_page_first              12179
_journal_page_last               12191
_journal_paper_doi               10.1039/D4RA02173H
_journal_volume                  14
_journal_year                    2024
_chemical_formula_moiety         '2(C32 H23 Cl N4 O3 Pd), C H2 Cl2'
_chemical_formula_sum            'C65 H48 Cl4 N8 O6 Pd2'
_chemical_formula_weight         1391.71
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2023-08-16
_audit_creation_method
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_audit_update_record
;
2023-11-12 deposited with the CCDC.	2024-04-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.605(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6930(3)
_cell_length_b                   26.2789(5)
_cell_length_c                   16.4539(4)
_cell_measurement_reflns_used    9387
_cell_measurement_temperature    149.99(14)
_cell_measurement_theta_max      76.6000
_cell_measurement_theta_min      3.2970
_cell_volume                     5778.0(2)
_computing_cell_refinement       'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.79a (Rigaku OD, 2022)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      149.99(14)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -62.00 -37.00   1.00    2.00    -- -105.35  57.00 150.00   25
  2  ω    -60.00 -35.00   1.00    2.00    -- -105.35  57.00  60.00   25
  3  ω    -66.00 -41.00   1.00    2.00    -- -105.35  57.00  30.00   25
  4  ω    -64.00 -36.00   1.00    2.00    -- -105.35  57.00  90.00   28
  5  ω    -43.00  20.00   1.00    0.50    --  -49.97  38.00  30.00   63
  6  ω    -65.00 -34.00   1.00    2.00    -- -105.35  57.00 -60.00   31
  7  ω    -64.00 -34.00   1.00    2.00    -- -105.35  57.00 -90.00   30
  8  ω    -65.00 -37.00   1.00    2.00    -- -105.35  57.00-120.00   28
  9  ω   -146.00-100.00   1.00    2.00    -- -105.35   0.00-120.00   46
 10  ω   -177.00-124.00   1.00    2.00    -- -105.35 -19.00-150.00   53
 11  ω   -167.00 -84.00   1.00    2.00    -- -105.35 -89.00 169.00   83
 12  ω   -175.00-106.00   1.00    2.00    -- -105.35 -38.00  90.00   69
 13  ω    -63.00  11.00   1.00    0.50    --  -49.97  89.00 -75.00   74
 14  ω    -83.00 -51.00   1.00    2.00    -- -105.35  89.00 -75.00   32
 15  ω     87.00 112.00   1.00    2.00    --  105.35   0.00 -90.00   25
 16  ω     74.00 100.00   1.00    0.50    --   49.97 125.00 150.00   26
 17  ω     74.00 104.00   1.00    0.50    --   49.97 125.00 120.00   30
 18  ω    137.00 177.00   1.00    2.00    --  105.35  89.00 -75.00   40
 19  ω     77.00 108.00   1.00    0.50    --   49.97 125.00-150.00   31
 20  ω     37.00 105.00   1.00    2.00    --  105.35 -77.00-180.00   68
 21  ω     38.00  64.00   1.00    2.00    --  105.35 -57.00-150.00   26
 22  ω     39.00  64.00   1.00    2.00    --  105.35 -57.00 -60.00   25
 23  ω     34.00  62.00   1.00    2.00    --  105.35 -57.00  90.00   28
 24  ω     43.00  68.00   1.00    2.00    --  105.35 -99.00  90.00   25
 25  ω     63.00  92.00   1.00    2.00    --  105.35 -89.00 169.00   29
 26  ω     -4.00  64.00   1.00    0.50    --   49.97 -89.00 169.00   68
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0788
_diffrn_reflns_av_unetI/netI     0.0744
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            39464
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        66.998
_diffrn_reflns_theta_max         66.998
_diffrn_reflns_theta_min         3.225
_exptl_absorpt_coefficient_mu    7.230
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.89612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.79a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_description       block
_exptl_crystal_F_000             2808
_exptl_crystal_size_max          0.029
_exptl_crystal_size_mid          0.026
_exptl_crystal_size_min          0.016
_refine_diff_density_max         2.294
_refine_diff_density_min         -2.248
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     780
_refine_ls_number_reflns         10285
_refine_ls_number_restraints     55
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_gt           0.0549
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0733P)²+6.2323P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1371
_refine_ls_wR_factor_ref         0.1477
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7794
_reflns_number_total             10285
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4ra02173h2.cif
_cod_data_source_block           ima_3bf_orange_auto
_cod_database_code               7248427
_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   0.893
_shelx_estimated_absorpt_t_min   0.818
_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. Restrained distances
 C79-Cl80
 1.75 with sigma of 0.005
 C79-Cl79
 1.75 with sigma of 0.005
 C80-Cl79
 1.75 with sigma of 0.005
 C80-Cl80
 1.75 with sigma of 0.005
 Cl80-Cl79
 3 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
H80A \\sim H80B \\sim C80 \\sim C79 \\sim H79A \\sim H79B \\sim Cl79 \\sim
Cl80: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08 within
2A
4. Others
 Sof(C80)=Sof(H80A)=Sof(H80B)=1-FVAR(1)
 Sof(C79)=Sof(H79A)=Sof(H79B)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C80(H80A,H80B), C79(H79A,H79B)
5.b Aromatic/amide H refined with riding coordinates:
 C75(H75), N12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18),
 C22(H22), C23(H23), C24(H24), C27(H27), C28(H28), C29(H29), C35(H35), C36(H36),
  C37(H37), C38(H38), C39(H39), N51(H51), C53(H53), C54(H54), C55(H55),
 C56(H56), C57(H57), C62(H62), C61(H61), C60(H60), C66(H66), C67(H67), C68(H68),
  C74(H74), C76(H76), C77(H77), C78(H78)
5.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+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 0.07180(3) 0.25131(2) 0.59505(2) 0.02918(12) Uani 1 1 d . . . . .
Cl1 Cl -0.07713(10) 0.23981(5) 0.63780(10) 0.0409(3) Uani 1 1 d . . . . .
N1 N 0.0387(4) 0.41891(17) 0.5708(3) 0.0373(11) Uani 1 1 d . . . . .
C33 C 0.1058(4) 0.1798(2) 0.5991(4) 0.0343(12) Uani 1 1 d . . . . .
Pd2 Pd 0.25671(3) 0.20245(2) 0.28213(2) 0.02946(13) Uani 1 1 d . . . . .
Cl2 Cl 0.24327(11) 0.11634(5) 0.25505(9) 0.0412(3) Uani 1 1 d . . . . .
C2 C 0.0236(4) 0.3696(2) 0.5806(4) 0.0387(13) Uani 1 1 d . . . . .
N3 N 0.0846(3) 0.33171(17) 0.5735(3) 0.0352(10) Uani 1 1 d . . . . .
C75 C 0.6413(7) 0.4287(3) 0.2861(7) 0.080(3) Uani 1 1 d . . . . .
H75 H 0.655558 0.459333 0.260215 0.096 Uiso 1 1 calc R U . . .
C4 C 0.1747(4) 0.3440(2) 0.5546(3) 0.0316(11) Uani 1 1 d . . . . .
C5 C 0.1985(4) 0.3948(2) 0.5472(4) 0.0344(12) Uani 1 1 d . . . . .
C6 C 0.1253(4) 0.4316(2) 0.5529(4) 0.0371(12) Uani 1 1 d . . . . .
O7 O -0.0608(3) 0.35468(16) 0.6005(4) 0.0583(13) Uani 1 1 d . . . . .
C8 C -0.1321(6) 0.3933(3) 0.6088(8) 0.093(4) Uani 1 1 d . . . . .
H8A H -0.161517 0.407528 0.553853 0.140 Uiso 1 1 calc R U . . .
H8B H -0.098522 0.420320 0.645450 0.140 Uiso 1 1 calc R U . . .
H8C H -0.185094 0.378282 0.632706 0.140 Uiso 1 1 calc R U . . .
C9 C 0.1439(5) 0.4871(2) 0.5413(5) 0.0475(15) Uani 1 1 d . . . . .
H9A H 0.080690 0.505822 0.534176 0.071 Uiso 1 1 calc R U . . .
H9B H 0.171870 0.491698 0.491852 0.071 Uiso 1 1 calc R U . . .
H9C H 0.191289 0.500069 0.590417 0.071 Uiso 1 1 calc R U . . .
C10 C 0.2992(4) 0.41454(19) 0.5389(4) 0.0338(12) Uani 1 1 d . . . . .
O11 O 0.3175(3) 0.42723(17) 0.4731(3) 0.0493(11) Uani 1 1 d . . . . .
N12 N 0.3632(3) 0.41809(17) 0.6144(3) 0.0348(10) Uani 1 1 d . . . . .
H12 H 0.339309 0.408418 0.657402 0.042 Uiso 1 1 calc R U . . .
C13 C 0.4631(4) 0.4353(2) 0.6325(4) 0.0369(12) Uani 1 1 d . . . . .
C14 C 0.5171(5) 0.4480(2) 0.5741(4) 0.0445(14) Uani 1 1 d . . . . .
H14 H 0.487121 0.445554 0.516430 0.053 Uiso 1 1 calc R U . . .
C15 C 0.6158(5) 0.4644(2) 0.5997(5) 0.0530(17) Uani 1 1 d . . . . .
H15 H 0.652478 0.473563 0.559125 0.064 Uiso 1 1 calc R U . . .
C16 C 0.6604(5) 0.4675(2) 0.6817(5) 0.0565(18) Uani 1 1 d . . . . .
H16 H 0.728198 0.478059 0.698354 0.068 Uiso 1 1 calc R U . . .
C17 C 0.6072(5) 0.4554(3) 0.7402(5) 0.062(2) Uani 1 1 d . . . . .
H17 H 0.638218 0.458009 0.797659 0.075 Uiso 1 1 calc R U . . .
C18 C 0.5081(5) 0.4394(3) 0.7170(4) 0.0526(16) Uani 1 1 d . . . . .
H18 H 0.471462 0.431331 0.758123 0.063 Uiso 1 1 calc R U . . .
C19 C 0.2394(4) 0.3000(2) 0.5447(4) 0.0335(12) Uani 1 1 d . . . . .
N20 N 0.2024(3) 0.25426(15) 0.5610(3) 0.0283(9) Uani 1 1 d . . . . .
C21 C 0.2523(4) 0.2097(2) 0.5592(3) 0.0311(11) Uani 1 1 d . . . . .
C22 C 0.3461(4) 0.2112(2) 0.5396(4) 0.0367(13) Uani 1 1 d . . . . .
H22 H 0.383810 0.180811 0.539649 0.044 Uiso 1 1 calc R U . . .
C23 C 0.3839(4) 0.2575(2) 0.5199(4) 0.0406(13) Uani 1 1 d . . . . .
H23 H 0.447476 0.258660 0.505725 0.049 Uiso 1 1 calc R U . . .
C24 C 0.3297(4) 0.3023(2) 0.5206(4) 0.0384(13) Uani 1 1 d . . . . .
H24 H 0.354346 0.333723 0.504821 0.046 Uiso 1 1 calc R U . . .
O25 O 0.0549(3) 0.13838(14) 0.6163(3) 0.0361(9) Uani 1 1 d . . . . .
C26 C 0.1129(4) 0.0965(2) 0.6074(4) 0.0368(12) Uani 1 1 d . . . . .
C27 C 0.0857(5) 0.0475(2) 0.6210(4) 0.0466(15) Uani 1 1 d . . . . .
H27 H 0.024924 0.040171 0.637471 0.056 Uiso 1 1 calc R U . . .
C28 C 0.1509(5) 0.0095(2) 0.6095(5) 0.0494(16) Uani 1 1 d . . . . .
H28 H 0.135935 -0.025091 0.618597 0.059 Uiso 1 1 calc R U . . .
C29 C 0.2378(5) 0.0219(2) 0.5849(4) 0.0432(14) Uani 1 1 d . . . . .
H29 H 0.281562 -0.004928 0.577878 0.052 Uiso 1 1 calc R U . . .
C30 C 0.2654(4) 0.0713(2) 0.5698(4) 0.0352(12) Uani 1 1 d . . . . .
C31 C 0.2000(4) 0.1113(2) 0.5823(3) 0.0322(11) Uani 1 1 d . . . . .
C32 C 0.1941(4) 0.1663(2) 0.5780(3) 0.0317(11) Uani 1 1 d . . . . .
C34 C 0.3571(4) 0.0780(2) 0.5385(4) 0.0399(13) Uani 1 1 d . . . . .
C35 C 0.4471(5) 0.0569(3) 0.5828(5) 0.0556(17) Uani 1 1 d . . . . .
H35 H 0.450430 0.042620 0.636357 0.067 Uiso 1 1 calc R U . . .
C36 C 0.5318(5) 0.0568(3) 0.5488(6) 0.066(2) Uani 1 1 d . . . . .
H36 H 0.591415 0.040731 0.577702 0.079 Uiso 1 1 calc R U . . .
C37 C 0.5289(5) 0.0804(3) 0.4720(5) 0.0547(17) Uani 1 1 d . . . . .
H37 H 0.587217 0.081830 0.449571 0.066 Uiso 1 1 calc R U . . .
C38 C 0.4410(5) 0.1015(3) 0.4297(5) 0.0526(16) Uani 1 1 d . . . . .
H38 H 0.438215 0.117610 0.377513 0.063 Uiso 1 1 calc R U . . .
C39 C 0.3553(5) 0.0996(2) 0.4627(4) 0.0427(14) Uani 1 1 d . . . . .
H39 H 0.294470 0.113545 0.431695 0.051 Uiso 1 1 calc R U . . .
N40 N -0.0204(4) 0.20998(18) 0.3792(3) 0.0395(11) Uani 1 1 d . . . . .
C41 C 0.0629(4) 0.1940(2) 0.3580(4) 0.0357(12) Uani 1 1 d . . . . .
N42 N 0.1306(3) 0.22306(18) 0.3339(3) 0.0326(10) Uani 1 1 d . . . . .
C43 C 0.1150(4) 0.2746(2) 0.3320(3) 0.0293(11) Uani 1 1 d . . . . .
C44 C 0.0273(4) 0.2939(2) 0.3493(4) 0.0342(12) Uani 1 1 d . . . . .
C45 C -0.0387(4) 0.2588(2) 0.3748(4) 0.0352(12) Uani 1 1 d . . . . .
O46 O 0.0851(3) 0.14497(15) 0.3607(3) 0.0478(11) Uani 1 1 d . . . . .
C47 C 0.0135(5) 0.1105(3) 0.3838(5) 0.0543(17) Uani 1 1 d . . . . .
H47A H -0.048680 0.111056 0.340972 0.082 Uiso 1 1 calc R U . . .
H47B H -0.000415 0.121094 0.437295 0.082 Uiso 1 1 calc R U . . .
H47C H 0.041023 0.075921 0.388945 0.082 Uiso 1 1 calc R U . . .
C48 C -0.1345(4) 0.2768(3) 0.3982(5) 0.0503(16) Uani 1 1 d . . . . .
H48A H -0.192161 0.266757 0.354613 0.075 Uiso 1 1 calc R U . . .
H48B H -0.133066 0.313880 0.403974 0.075 Uiso 1 1 calc R U . . .
H48C H -0.139912 0.261185 0.451165 0.075 Uiso 1 1 calc R U . . .
C49 C -0.0054(4) 0.3486(2) 0.3397(4) 0.0342(12) Uani 1 1 d . . . . .
O50 O 0.0075(3) 0.37876(16) 0.3980(3) 0.0480(10) Uani 1 1 d . . . . .
N51 N -0.0520(3) 0.35979(17) 0.2604(3) 0.0342(10) Uani 1 1 d . . . . .
H51 H -0.055797 0.334797 0.224267 0.041 Uiso 1 1 calc R U . . .
C52 C -0.0952(4) 0.4063(2) 0.2282(4) 0.0365(12) Uani 1 1 d . . . . .
C53 C -0.0812(5) 0.4520(2) 0.2718(4) 0.0464(15) Uani 1 1 d . . . . .
H53 H -0.041915 0.452976 0.327039 0.056 Uiso 1 1 calc R U . . .
C54 C -0.1249(5) 0.4958(2) 0.2342(5) 0.0526(17) Uani 1 1 d . . . . .
H54 H -0.115932 0.527042 0.264089 0.063 Uiso 1 1 calc R U . . .
C55 C -0.1809(5) 0.4949(3) 0.1545(5) 0.0541(18) Uani 1 1 d . . . . .
H55 H -0.211299 0.525204 0.129577 0.065 Uiso 1 1 calc R U . . .
C56 C -0.1933(5) 0.4503(3) 0.1105(5) 0.0490(16) Uani 1 1 d . . . . .
H56 H -0.230654 0.449962 0.054560 0.059 Uiso 1 1 calc R U . . .
C57 C -0.1514(4) 0.4055(2) 0.1474(4) 0.0397(13) Uani 1 1 d . . . . .
H57 H -0.161235 0.374455 0.117219 0.048 Uiso 1 1 calc R U . . .
C59 C 0.1972(4) 0.3052(2) 0.3124(3) 0.0310(11) Uani 1 1 d . . . . .
N58 N 0.2729(3) 0.27752(17) 0.2943(3) 0.0294(9) Uani 1 1 d . . . . .
C63 C 0.3566(4) 0.2977(2) 0.2768(3) 0.0325(11) Uani 1 1 d . . . . .
C62 C 0.3656(4) 0.3512(2) 0.2767(4) 0.0348(12) Uani 1 1 d . . . . .
H62 H 0.422618 0.366930 0.263403 0.042 Uiso 1 1 calc R U . . .
C61 C 0.2906(4) 0.3802(2) 0.2963(4) 0.0400(13) Uani 1 1 d . . . . .
H61 H 0.296097 0.416195 0.296619 0.048 Uiso 1 1 calc R U . . .
C60 C 0.2065(4) 0.3577(2) 0.3156(4) 0.0357(12) Uani 1 1 d . . . . .
H60 H 0.156070 0.378092 0.330790 0.043 Uiso 1 1 calc R U . . .
O64 O 0.4423(3) 0.17824(14) 0.2163(3) 0.0382(9) Uani 1 1 d . . . . .
C65 C 0.5243(4) 0.2057(2) 0.2056(4) 0.0362(12) Uani 1 1 d . . . . .
C66 C 0.6010(5) 0.1864(2) 0.1728(4) 0.0463(15) Uani 1 1 d . . . . .
H66 H 0.601708 0.152030 0.154826 0.056 Uiso 1 1 calc R U . . .
C67 C 0.6775(5) 0.2205(3) 0.1676(5) 0.0505(16) Uani 1 1 d . . . . .
H67 H 0.730727 0.209783 0.143165 0.061 Uiso 1 1 calc R U . . .
C68 C 0.6773(5) 0.2698(3) 0.1975(5) 0.0521(17) Uani 1 1 d . . . . .
H68 H 0.730997 0.291805 0.193310 0.062 Uiso 1 1 calc R U . . .
C69 C 0.6012(4) 0.2883(2) 0.2335(4) 0.0414(14) Uani 1 1 d . . . . .
C70 C 0.5184(4) 0.2565(2) 0.2319(4) 0.0352(12) Uani 1 1 d . . . . .
C71 C 0.4233(4) 0.2590(2) 0.2563(4) 0.0341(12) Uani 1 1 d . . . . .
C72 C 0.3823(4) 0.2106(2) 0.2461(3) 0.0322(11) Uani 1 1 d . . . . .
C73 C 0.6113(4) 0.3380(2) 0.2781(5) 0.0490(16) Uani 1 1 d . . . . .
C74 C 0.6339(6) 0.3824(3) 0.2412(6) 0.064(2) Uani 1 1 d . . . . .
H74 H 0.644438 0.381884 0.186012 0.076 Uiso 1 1 calc R U . . .
C76 C 0.6286(6) 0.4301(3) 0.3644(7) 0.076(3) Uani 1 1 d . . . . .
H76 H 0.631623 0.461655 0.392910 0.092 Uiso 1 1 calc R U . . .
C77 C 0.6109(6) 0.3852(3) 0.4042(6) 0.067(2) Uani 1 1 d . . . . .
H77 H 0.605205 0.385722 0.460693 0.080 Uiso 1 1 calc R U . . .
C78 C 0.6019(5) 0.3402(3) 0.3604(5) 0.0568(18) Uani 1 1 d . . . . .
H78 H 0.588829 0.309740 0.387312 0.068 Uiso 1 1 calc R U . . .
C80 C 0.6583(14) 0.1734(8) 0.3729(5) 0.157(9) Uani 0.47(2) 1 d D U P A 2
H80A H 0.676969 0.196598 0.331351 0.188 Uiso 0.47(2) 1 calc R U P A 2
H80B H 0.601147 0.152236 0.344571 0.188 Uiso 0.47(2) 1 calc R U P A 2
C79 C 0.7287(12) 0.1713(7) 0.4974(6) 0.141(8) Uani 0.53(2) 1 d D U P A 1
H79A H 0.712221 0.148792 0.540832 0.170 Uiso 0.53(2) 1 calc R U P A 1
H79B H 0.785695 0.193228 0.523482 0.170 Uiso 0.53(2) 1 calc R U P A 1
Cl79 Cl 0.75980(19) 0.13482(11) 0.4176(2) 0.1074(10) Uani 1 1 d D U . . .
Cl80 Cl 0.6258(5) 0.20828(14) 0.4530(5) 0.235(4) Uani 1 1 d D U . . .
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'
Cl Cl 0.3639 0.7018 '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
C33 Pd1 Cl1 94.82(16) . . ?
C33 Pd1 N3 158.5(2) . . ?
C33 Pd1 N20 79.81(19) . . ?
N3 Pd1 Cl1 106.65(12) . . ?
N20 Pd1 Cl1 174.56(12) . . ?
N20 Pd1 N3 78.74(16) . . ?
C6 N1 C2 116.4(5) . . ?
O25 C33 Pd1 131.1(4) . . ?
O25 C33 C32 111.4(5) . . ?
C32 C33 Pd1 117.5(4) . . ?
N42 Pd2 Cl2 106.62(13) . . ?
N58 Pd2 Cl2 174.02(12) . . ?
N58 Pd2 N42 78.01(17) . . ?
C72 Pd2 Cl2 95.00(16) . . ?
C72 Pd2 N42 158.3(2) . . ?
C72 Pd2 N58 80.56(19) . . ?
N1 C2 O7 119.1(5) . . ?
N3 C2 N1 127.3(5) . . ?
N3 C2 O7 113.6(5) . . ?
C2 N3 Pd1 130.4(4) . . ?
C2 N3 C4 117.4(5) . . ?
C4 N3 Pd1 112.1(3) . . ?
C74 C75 H75 119.5 . . ?
C76 C75 H75 119.5 . . ?
C76 C75 C74 121.1(8) . . ?
N3 C4 C5 119.0(5) . . ?
N3 C4 C19 115.4(5) . . ?
C5 C4 C19 125.6(5) . . ?
C4 C5 C6 118.0(5) . . ?
C4 C5 C10 125.2(5) . . ?
C6 C5 C10 116.7(5) . . ?
N1 C6 C5 121.7(5) . . ?
N1 C6 C9 117.3(5) . . ?
C5 C6 C9 121.0(5) . . ?
C2 O7 C8 117.5(5) . . ?
O7 C8 H8A 109.5 . . ?
O7 C8 H8B 109.5 . . ?
O7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O11 C10 C5 123.2(5) . . ?
O11 C10 N12 125.5(5) . . ?
N12 C10 C5 111.3(5) . . ?
C10 N12 H12 115.9 . . ?
C10 N12 C13 128.3(5) . . ?
C13 N12 H12 115.9 . . ?
C14 C13 N12 125.0(6) . . ?
C14 C13 C18 119.3(6) . . ?
C18 C13 N12 115.6(5) . . ?
C13 C14 H14 120.1 . . ?
C13 C14 C15 119.8(7) . . ?
C15 C14 H14 120.1 . . ?
C14 C15 H15 119.5 . . ?
C16 C15 C14 121.0(6) . . ?
C16 C15 H15 119.5 . . ?
C15 C16 H16 120.2 . . ?
C15 C16 C17 119.6(6) . . ?
C17 C16 H16 120.2 . . ?
C16 C17 H17 119.5 . . ?
C16 C17 C18 121.0(7) . . ?
C18 C17 H17 119.5 . . ?
C13 C18 H18 120.4 . . ?
C17 C18 C13 119.2(7) . . ?
C17 C18 H18 120.4 . . ?
N20 C19 C4 114.2(5) . . ?
N20 C19 C24 119.6(5) . . ?
C24 C19 C4 126.2(5) . . ?
C19 N20 Pd1 119.3(3) . . ?
C19 N20 C21 123.3(5) . . ?
C21 N20 Pd1 117.4(3) . . ?
N20 C21 C22 118.4(5) . . ?
N20 C21 C32 111.6(5) . . ?
C22 C21 C32 130.0(5) . . ?
C21 C22 H22 120.4 . . ?
C23 C22 C21 119.2(5) . . ?
C23 C22 H22 120.4 . . ?
C22 C23 H23 119.6 . . ?
C22 C23 C24 120.8(5) . . ?
C24 C23 H23 119.6 . . ?
C19 C24 C23 118.5(5) . . ?
C19 C24 H24 120.7 . . ?
C23 C24 H24 120.7 . . ?
C33 O25 C26 106.5(4) . . ?
O25 C26 C31 110.8(5) . . ?
C27 C26 O25 123.2(5) . . ?
C27 C26 C31 126.0(5) . . ?
C26 C27 H27 121.6 . . ?
C26 C27 C28 116.8(6) . . ?
C28 C27 H27 121.6 . . ?
C27 C28 H28 120.2 . . ?
C29 C28 C27 119.5(6) . . ?
C29 C28 H28 120.2 . . ?
C28 C29 H29 117.9 . . ?
C28 C29 C30 124.2(5) . . ?
C30 C29 H29 117.9 . . ?
C29 C30 C31 117.3(5) . . ?
C29 C30 C34 117.5(5) . . ?
C31 C30 C34 125.1(5) . . ?
C26 C31 C30 116.1(5) . . ?
C26 C31 C32 104.5(4) . . ?
C30 C31 C32 139.4(5) . . ?
C33 C32 C21 113.6(5) . . ?
C33 C32 C31 106.8(5) . . ?
C31 C32 C21 139.6(5) . . ?
C35 C34 C30 119.5(6) . . ?
C39 C34 C30 121.6(5) . . ?
C39 C34 C35 118.5(6) . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.4(7) . . ?
C36 C35 H35 119.8 . . ?
C35 C36 H36 120.0 . . ?
C35 C36 C37 120.0(7) . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 120.5 . . ?
C38 C37 C36 119.1(6) . . ?
C38 C37 H37 120.5 . . ?
C37 C38 H38 119.7 . . ?
C37 C38 C39 120.5(7) . . ?
C39 C38 H38 119.7 . . ?
C34 C39 C38 121.4(6) . . ?
C34 C39 H39 119.3 . . ?
C38 C39 H39 119.3 . . ?
C45 N40 C41 117.4(5) . . ?
N42 C41 N40 126.3(5) . . ?
O46 C41 N40 120.0(5) . . ?
O46 C41 N42 113.7(5) . . ?
C41 N42 Pd2 130.3(4) . . ?
C41 N42 C43 117.4(4) . . ?
C43 N42 Pd2 111.9(3) . . ?
N42 C43 C44 119.6(5) . . ?
N42 C43 C59 114.9(4) . . ?
C44 C43 C59 125.6(5) . . ?
C43 C44 C45 117.3(5) . . ?
C43 C44 C49 125.3(5) . . ?
C45 C44 C49 117.3(5) . . ?
N40 C45 C44 121.9(5) . . ?
N40 C45 C48 117.2(5) . . ?
C44 C45 C48 121.0(5) . . ?
C41 O46 C47 117.2(5) . . ?
O46 C47 H47A 109.5 . . ?
O46 C47 H47B 109.5 . . ?
O46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O50 C49 C44 123.2(5) . . ?
O50 C49 N51 124.7(5) . . ?
N51 C49 C44 112.1(5) . . ?
C49 N51 H51 115.8 . . ?
C49 N51 C52 128.4(5) . . ?
C52 N51 H51 115.8 . . ?
C53 C52 N51 123.8(6) . . ?
C57 C52 N51 116.6(5) . . ?
C57 C52 C53 119.7(6) . . ?
C52 C53 H53 120.3 . . ?
C54 C53 C52 119.5(7) . . ?
C54 C53 H53 120.3 . . ?
C53 C54 H54 119.6 . . ?
C55 C54 C53 120.7(7) . . ?
C55 C54 H54 119.6 . . ?
C54 C55 H55 119.9 . . ?
C56 C55 C54 120.2(6) . . ?
C56 C55 H55 119.9 . . ?
C55 C56 H56 119.9 . . ?
C55 C56 C57 120.1(7) . . ?
C57 C56 H56 119.9 . . ?
C52 C57 C56 119.8(6) . . ?
C52 C57 H57 120.1 . . ?
C56 C57 H57 120.1 . . ?
N58 C59 C43 114.4(4) . . ?
N58 C59 C60 118.4(5) . . ?
C60 C59 C43 127.0(5) . . ?
C59 N58 Pd2 118.8(3) . . ?
C63 N58 Pd2 116.6(3) . . ?
C63 N58 C59 124.3(5) . . ?
N58 C63 C62 118.0(5) . . ?
N58 C63 C71 112.4(5) . . ?
C62 C63 C71 129.6(5) . . ?
C63 C62 H62 120.6 . . ?
C61 C62 C63 118.8(5) . . ?
C61 C62 H62 120.6 . . ?
C62 C61 H61 119.4 . . ?
C62 C61 C60 121.2(5) . . ?
C60 C61 H61 119.4 . . ?
C59 C60 C61 119.2(5) . . ?
C59 C60 H60 120.4 . . ?
C61 C60 H60 120.4 . . ?
C72 O64 C65 107.1(4) . . ?
O64 C65 C70 110.7(5) . . ?
C66 C65 O64 124.6(5) . . ?
C66 C65 C70 124.7(5) . . ?
C65 C66 H66 122.2 . . ?
C65 C66 C67 115.6(6) . . ?
C67 C66 H66 122.2 . . ?
C66 C67 H67 119.3 . . ?
C68 C67 C66 121.4(6) . . ?
C68 C67 H67 119.3 . . ?
C67 C68 H68 118.8 . . ?
C67 C68 C69 122.5(6) . . ?
C69 C68 H68 118.8 . . ?
C68 C69 C70 117.3(6) . . ?
C68 C69 C73 121.2(5) . . ?
C70 C69 C73 121.3(5) . . ?
C65 C70 C71 104.1(5) . . ?
C69 C70 C65 118.0(5) . . ?
C69 C70 C71 137.8(5) . . ?
C70 C71 C63 138.1(5) . . ?
C72 C71 C63 114.3(5) . . ?
C72 C71 C70 106.9(5) . . ?
O64 C72 Pd2 133.7(4) . . ?
O64 C72 C71 111.1(4) . . ?
C71 C72 Pd2 115.1(4) . . ?
C74 C73 C69 122.0(7) . . ?
C74 C73 C78 118.0(7) . . ?
C78 C73 C69 119.9(6) . . ?
C75 C74 H74 120.2 . . ?
C73 C74 C75 119.6(8) . . ?
C73 C74 H74 120.2 . . ?
C75 C76 H76 119.9 . . ?
C75 C76 C77 120.1(8) . . ?
C77 C76 H76 119.9 . . ?
C76 C77 H77 120.5 . . ?
C78 C77 C76 119.1(9) . . ?
C78 C77 H77 120.5 . . ?
C73 C78 H78 119.0 . . ?
C77 C78 C73 122.0(8) . . ?
C77 C78 H78 119.0 . . ?
H80A C80 H80B 108.5 . . ?
Cl79 C80 H80A 110.3 . . ?
Cl79 C80 H80B 110.3 . . ?
Cl80 C80 H80A 110.3 . . ?
Cl80 C80 H80B 110.3 . . ?
Cl80 C80 Cl79 107.3(4) . . ?
H79A C79 H79B 108.5 . . ?
Cl79 C79 H79A 110.2 . . ?
Cl79 C79 H79B 110.2 . . ?
Cl80 C79 H79A 110.2 . . ?
Cl80 C79 H79B 110.2 . . ?
Cl80 C79 Cl79 107.4(4) . . ?
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 Cl1 2.3175(13) . ?
Pd1 C33 1.934(5) . ?
Pd1 N3 2.156(4) . ?
Pd1 N20 1.989(4) . ?
N1 C2 1.327(7) . ?
N1 C6 1.325(8) . ?
C33 O25 1.355(7) . ?
C33 C32 1.376(8) . ?
Pd2 Cl2 2.3061(14) . ?
Pd2 N42 2.155(4) . ?
Pd2 N58 1.990(5) . ?
Pd2 C72 1.949(5) . ?
C2 N3 1.322(7) . ?
C2 O7 1.327(7) . ?
N3 C4 1.374(7) . ?
C75 H75 0.9500 . ?
C75 C74 1.416(12) . ?
C75 C76 1.337(14) . ?
C4 C5 1.388(7) . ?
C4 C19 1.487(8) . ?
C5 C6 1.410(8) . ?
C5 C10 1.505(8) . ?
C6 C9 1.500(8) . ?
O7 C8 1.435(8) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 O11 1.211(7) . ?
C10 N12 1.358(8) . ?
N12 H12 0.8800 . ?
N12 C13 1.410(7) . ?
C13 C14 1.375(9) . ?
C13 C18 1.396(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.394(9) . ?
C15 H15 0.9500 . ?
C15 C16 1.357(11) . ?
C16 H16 0.9500 . ?
C16 C17 1.366(11) . ?
C17 H17 0.9500 . ?
C17 C18 1.393(10) . ?
C18 H18 0.9500 . ?
C19 N20 1.353(7) . ?
C19 C24 1.380(8) . ?
N20 C21 1.359(7) . ?
C21 C22 1.391(8) . ?
C21 C32 1.464(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.389(8) . ?
C23 H23 0.9500 . ?
C23 C24 1.392(8) . ?
C24 H24 0.9500 . ?
O25 C26 1.384(7) . ?
C26 C27 1.370(8) . ?
C26 C31 1.400(8) . ?
C27 H27 0.9500 . ?
C27 C28 1.381(9) . ?
C28 H28 0.9500 . ?
C28 C29 1.377(9) . ?
C29 H29 0.9500 . ?
C29 C30 1.388(8) . ?
C30 C31 1.425(8) . ?
C30 C34 1.468(8) . ?
C31 C32 1.448(7) . ?
C34 C35 1.402(9) . ?
C34 C39 1.366(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.392(10) . ?
C36 H36 0.9500 . ?
C36 C37 1.401(11) . ?
C37 H37 0.9500 . ?
C37 C38 1.370(10) . ?
C38 H38 0.9500 . ?
C38 C39 1.397(9) . ?
C39 H39 0.9500 . ?
N40 C41 1.331(7) . ?
N40 C45 1.307(7) . ?
C41 N42 1.325(7) . ?
C41 O46 1.323(7) . ?
N42 C43 1.371(7) . ?
C43 C44 1.389(8) . ?
C43 C59 1.475(8) . ?
C44 C45 1.417(8) . ?
C44 C49 1.503(8) . ?
C45 C48 1.520(8) . ?
O46 C47 1.445(7) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 O50 1.226(7) . ?
C49 N51 1.354(7) . ?
N51 H51 0.8800 . ?
N51 C52 1.411(7) . ?
C52 C53 1.388(9) . ?
C52 C57 1.384(9) . ?
C53 H53 0.9500 . ?
C53 C54 1.382(9) . ?
C54 H54 0.9500 . ?
C54 C55 1.368(11) . ?
C55 H55 0.9500 . ?
C55 C56 1.367(10) . ?
C56 H56 0.9500 . ?
C56 C57 1.390(9) . ?
C57 H57 0.9500 . ?
C59 N58 1.351(7) . ?
C59 C60 1.385(8) . ?
N58 C63 1.350(7) . ?
C63 C62 1.413(7) . ?
C63 C71 1.454(8) . ?
C62 H62 0.9500 . ?
C62 C61 1.372(8) . ?
C61 H61 0.9500 . ?
C61 C60 1.391(8) . ?
C60 H60 0.9500 . ?
O64 C65 1.379(7) . ?
O64 C72 1.346(7) . ?
C65 C66 1.378(8) . ?
C65 C70 1.410(8) . ?
C66 H66 0.9500 . ?
C66 C67 1.396(9) . ?
C67 H67 0.9500 . ?
C67 C68 1.385(10) . ?
C68 H68 0.9500 . ?
C68 C69 1.393(9) . ?
C69 C70 1.404(8) . ?
C69 C73 1.488(9) . ?
C70 C71 1.446(8) . ?
C71 C72 1.385(8) . ?
C73 C74 1.382(10) . ?
C73 C78 1.390(11) . ?
C74 H74 0.9500 . ?
C76 H76 0.9500 . ?
C76 C77 1.396(13) . ?
C77 H77 0.9500 . ?
C77 C78 1.376(10) . ?
C78 H78 0.9500 . ?
C80 H80A 0.9900 . ?
C80 H80B 0.9900 . ?
C80 Cl79 1.748(5) . ?
C80 Cl80 1.741(5) . ?
C79 H79A 0.9900 . ?
C79 H79B 0.9900 . ?
C79 Cl79 1.752(5) . ?
C79 Cl80 1.736(5) . ?
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 C33 O25 C26 177.8(5) . . . . ?
Pd1 C33 C32 C21 2.9(7) . . . . ?
Pd1 C33 C32 C31 -177.4(4) . . . . ?
Pd1 N3 C4 C5 -173.6(4) . . . . ?
Pd1 N3 C4 C19 5.7(6) . . . . ?
Pd1 N20 C21 C22 -176.9(4) . . . . ?
Pd1 N20 C21 C32 4.0(6) . . . . ?
N1 C2 N3 Pd1 175.8(5) . . . . ?
N1 C2 N3 C4 0.6(10) . . . . ?
N1 C2 O7 C8 1.2(11) . . . . ?
C33 O25 C26 C27 179.1(6) . . . . ?
C33 O25 C26 C31 -1.5(7) . . . . ?
Pd2 N42 C43 C44 168.9(4) . . . . ?
Pd2 N42 C43 C59 -12.2(5) . . . . ?
Pd2 N58 C63 C62 173.8(4) . . . . ?
Pd2 N58 C63 C71 -3.3(6) . . . . ?
C2 N1 C6 C5 -1.9(9) . . . . ?
C2 N1 C6 C9 179.8(6) . . . . ?
C2 N3 C4 C5 2.4(8) . . . . ?
C2 N3 C4 C19 -178.2(5) . . . . ?
N3 C2 O7 C8 -179.4(8) . . . . ?
N3 C4 C5 C6 -5.0(8) . . . . ?
N3 C4 C5 C10 170.9(5) . . . . ?
N3 C4 C19 N20 -4.0(7) . . . . ?
N3 C4 C19 C24 175.5(6) . . . . ?
C75 C76 C77 C78 -3.2(12) . . . . ?
C4 C5 C6 N1 4.8(9) . . . . ?
C4 C5 C6 C9 -176.9(6) . . . . ?
C4 C5 C10 O11 100.7(7) . . . . ?
C4 C5 C10 N12 -82.0(7) . . . . ?
C4 C19 N20 Pd1 -0.1(6) . . . . ?
C4 C19 N20 C21 -177.0(5) . . . . ?
C4 C19 C24 C23 175.8(6) . . . . ?
C5 C4 C19 N20 175.3(5) . . . . ?
C5 C4 C19 C24 -5.2(9) . . . . ?
C5 C10 N12 C13 -179.3(5) . . . . ?
C6 N1 C2 N3 -0.9(9) . . . . ?
C6 N1 C2 O7 178.4(6) . . . . ?
C6 C5 C10 O11 -83.4(7) . . . . ?
C6 C5 C10 N12 93.9(6) . . . . ?
O7 C2 N3 Pd1 -3.5(9) . . . . ?
O7 C2 N3 C4 -178.7(5) . . . . ?
C10 C5 C6 N1 -171.4(5) . . . . ?
C10 C5 C6 C9 6.9(9) . . . . ?
C10 N12 C13 C14 -5.7(9) . . . . ?
C10 N12 C13 C18 174.1(6) . . . . ?
O11 C10 N12 C13 -2.0(9) . . . . ?
N12 C13 C14 C15 -179.8(5) . . . . ?
N12 C13 C18 C17 179.1(6) . . . . ?
C13 C14 C15 C16 0.8(10) . . . . ?
C14 C13 C18 C17 -1.1(10) . . . . ?
C14 C15 C16 C17 -1.4(11) . . . . ?
C15 C16 C17 C18 0.7(12) . . . . ?
C16 C17 C18 C13 0.5(12) . . . . ?
C18 C13 C14 C15 0.4(9) . . . . ?
C19 C4 C5 C6 175.8(5) . . . . ?
C19 C4 C5 C10 -8.4(9) . . . . ?
C19 N20 C21 C22 0.0(8) . . . . ?
C19 N20 C21 C32 -179.1(5) . . . . ?
N20 C19 C24 C23 -4.8(9) . . . . ?
N20 C21 C22 C23 -2.2(8) . . . . ?
N20 C21 C32 C33 -4.4(7) . . . . ?
N20 C21 C32 C31 176.1(6) . . . . ?
C21 C22 C23 C24 0.8(10) . . . . ?
C22 C21 C32 C33 176.7(6) . . . . ?
C22 C21 C32 C31 -2.8(11) . . . . ?
C22 C23 C24 C19 2.7(10) . . . . ?
C24 C19 N20 Pd1 -179.6(4) . . . . ?
C24 C19 N20 C21 3.6(8) . . . . ?
O25 C33 C32 C21 -179.7(5) . . . . ?
O25 C33 C32 C31 -0.1(7) . . . . ?
O25 C26 C27 C28 180.0(6) . . . . ?
O25 C26 C31 C30 -179.2(5) . . . . ?
O25 C26 C31 C32 1.4(6) . . . . ?
C26 C27 C28 C29 -0.5(11) . . . . ?
C26 C31 C32 C33 -0.8(6) . . . . ?
C26 C31 C32 C21 178.7(7) . . . . ?
C27 C26 C31 C30 0.2(9) . . . . ?
C27 C26 C31 C32 -179.2(6) . . . . ?
C27 C28 C29 C30 -0.4(11) . . . . ?
C28 C29 C30 C31 1.2(10) . . . . ?
C28 C29 C30 C34 -175.9(6) . . . . ?
C29 C30 C31 C26 -1.0(8) . . . . ?
C29 C30 C31 C32 178.0(7) . . . . ?
C29 C30 C34 C35 -54.7(8) . . . . ?
C29 C30 C34 C39 118.3(7) . . . . ?
C30 C31 C32 C33 -179.9(7) . . . . ?
C30 C31 C32 C21 -0.4(13) . . . . ?
C30 C34 C35 C36 171.4(7) . . . . ?
C30 C34 C39 C38 -173.9(6) . . . . ?
C31 C26 C27 C28 0.6(10) . . . . ?
C31 C30 C34 C35 128.4(7) . . . . ?
C31 C30 C34 C39 -58.6(9) . . . . ?
C32 C33 O25 C26 0.9(7) . . . . ?
C32 C21 C22 C23 176.7(6) . . . . ?
C34 C30 C31 C26 175.8(6) . . . . ?
C34 C30 C31 C32 -5.1(11) . . . . ?
C34 C35 C36 C37 3.7(12) . . . . ?
C35 C34 C39 C38 -0.8(9) . . . . ?
C35 C36 C37 C38 -2.8(12) . . . . ?
C36 C37 C38 C39 0.1(11) . . . . ?
C37 C38 C39 C34 1.8(10) . . . . ?
C39 C34 C35 C36 -1.9(10) . . . . ?
N40 C41 N42 Pd2 -170.5(4) . . . . ?
N40 C41 N42 C43 1.3(9) . . . . ?
N40 C41 O46 C47 2.6(9) . . . . ?
C41 N40 C45 C44 -0.6(9) . . . . ?
C41 N40 C45 C48 179.4(6) . . . . ?
C41 N42 C43 C44 -4.4(7) . . . . ?
C41 N42 C43 C59 174.5(5) . . . . ?
N42 C41 O46 C47 -178.1(6) . . . . ?
N42 C43 C44 C45 4.8(8) . . . . ?
N42 C43 C44 C49 -172.3(5) . . . . ?
N42 C43 C59 N58 3.9(7) . . . . ?
N42 C43 C59 C60 -172.1(5) . . . . ?
C43 C44 C45 N40 -2.3(9) . . . . ?
C43 C44 C45 C48 177.6(5) . . . . ?
C43 C44 C49 O50 -98.2(7) . . . . ?
C43 C44 C49 N51 83.2(7) . . . . ?
C43 C59 N58 Pd2 7.6(6) . . . . ?
C43 C59 N58 C63 -178.2(5) . . . . ?
C43 C59 C60 C61 178.9(6) . . . . ?
C44 C43 C59 N58 -177.3(5) . . . . ?
C44 C43 C59 C60 6.7(9) . . . . ?
C44 C49 N51 C52 178.0(5) . . . . ?
C45 N40 C41 N42 1.2(9) . . . . ?
C45 N40 C41 O46 -179.6(5) . . . . ?
C45 C44 C49 O50 84.7(7) . . . . ?
C45 C44 C49 N51 -94.0(6) . . . . ?
O46 C41 N42 Pd2 10.3(8) . . . . ?
O46 C41 N42 C43 -177.9(5) . . . . ?
C49 C44 C45 N40 175.1(5) . . . . ?
C49 C44 C45 C48 -4.9(8) . . . . ?
C49 N51 C52 C53 11.8(9) . . . . ?
C49 N51 C52 C57 -170.6(5) . . . . ?
O50 C49 N51 C52 -0.6(9) . . . . ?
N51 C52 C53 C54 178.5(6) . . . . ?
N51 C52 C57 C56 -177.7(5) . . . . ?
C52 C53 C54 C55 -0.6(10) . . . . ?
C53 C52 C57 C56 0.0(8) . . . . ?
C53 C54 C55 C56 -0.8(10) . . . . ?
C54 C55 C56 C57 1.8(10) . . . . ?
C55 C56 C57 C52 -1.4(9) . . . . ?
C57 C52 C53 C54 1.0(9) . . . . ?
C59 C43 C44 C45 -173.9(5) . . . . ?
C59 C43 C44 C49 8.9(9) . . . . ?
C59 N58 C63 C62 -0.4(8) . . . . ?
C59 N58 C63 C71 -177.6(5) . . . . ?
N58 C59 C60 C61 3.0(8) . . . . ?
N58 C63 C62 C61 1.5(8) . . . . ?
N58 C63 C71 C70 178.8(6) . . . . ?
N58 C63 C71 C72 9.4(7) . . . . ?
C63 C62 C61 C60 -0.2(9) . . . . ?
C63 C71 C72 Pd2 -11.4(7) . . . . ?
C63 C71 C72 O64 171.6(5) . . . . ?
C62 C63 C71 C70 2.1(12) . . . . ?
C62 C63 C71 C72 -167.3(6) . . . . ?
C62 C61 C60 C59 -2.0(9) . . . . ?
C60 C59 N58 Pd2 -176.0(4) . . . . ?
C60 C59 N58 C63 -1.8(8) . . . . ?
O64 C65 C66 C67 -179.7(6) . . . . ?
O64 C65 C70 C69 173.4(5) . . . . ?
O64 C65 C70 C71 -2.7(7) . . . . ?
C65 O64 C72 Pd2 -176.9(5) . . . . ?
C65 O64 C72 C71 -0.6(6) . . . . ?
C65 C66 C67 C68 2.9(11) . . . . ?
C65 C70 C71 C63 -167.7(7) . . . . ?
C65 C70 C71 C72 2.2(6) . . . . ?
C66 C65 C70 C69 -7.3(10) . . . . ?
C66 C65 C70 C71 176.6(6) . . . . ?
C66 C67 C68 C69 -0.6(12) . . . . ?
C67 C68 C69 C70 -5.7(11) . . . . ?
C67 C68 C69 C73 169.3(7) . . . . ?
C68 C69 C70 C65 9.2(9) . . . . ?
C68 C69 C70 C71 -176.5(7) . . . . ?
C68 C69 C73 C74 54.1(10) . . . . ?
C68 C69 C73 C78 -123.4(7) . . . . ?
C69 C70 C71 C63 17.5(13) . . . . ?
C69 C70 C71 C72 -172.6(7) . . . . ?
C69 C73 C74 C75 179.1(7) . . . . ?
C69 C73 C78 C77 179.9(6) . . . . ?
C70 C65 C66 C67 1.1(10) . . . . ?
C70 C69 C73 C74 -131.2(7) . . . . ?
C70 C69 C73 C78 51.4(9) . . . . ?
C70 C71 C72 Pd2 176.0(4) . . . . ?
C70 C71 C72 O64 -1.0(7) . . . . ?
C71 C63 C62 C61 178.1(6) . . . . ?
C72 O64 C65 C66 -177.2(6) . . . . ?
C72 O64 C65 C70 2.1(6) . . . . ?
C73 C69 C70 C65 -165.7(6) . . . . ?
C73 C69 C70 C71 8.5(12) . . . . ?
C74 C75 C76 C77 2.1(14) . . . . ?
C74 C73 C78 C77 2.3(10) . . . . ?
C76 C75 C74 C73 1.2(13) . . . . ?
C76 C77 C78 C73 1.0(11) . . . . ?
C78 C73 C74 C75 -3.4(11) . . . . ?
