#------------------------------------------------------------------------------
#$Date: 2019-11-04 15:05:11 +0200 (Mon, 04 Nov 2019) $
#$Revision: 223093 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/46/4034615.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_4034615
loop_
_publ_author_name
'Maiti, Saikat'
'Kim, Jaeshin'
'Park, Jae-Heon'
'Nam, Dongsik'
'Lee, Jae Bin'
'Kim, Ye-Jin'
'Kee, Jung-Min'
'Seo, Jeong Kon'
'Myung, Kyungjae'
'Rohde, Jan-Uwe'
'Choe, Wonyoung'
'Kwon, Oh-Hoon'
'Hong, Sung You'
_publ_section_title
;
 Chemoselective Trifluoroethylation Reactions of Quinazolinones and
 Identification of Photostability.
;
_journal_issue                   11
_journal_name_full               'The Journal of organic chemistry'
_journal_page_first              6737
_journal_page_last               6751
_journal_paper_doi               10.1021/acs.joc.9b00470
_journal_volume                  84
_journal_year                    2019
_chemical_formula_sum            'C65 H50 Br4 N8 O9 Pd4'
_chemical_formula_weight         1832.37
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 124.115(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.797(3)
_cell_length_b                   12.3377(13)
_cell_length_c                   22.253(2)
_cell_measurement_reflns_used    9460
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      2.41
_cell_volume                     6318.4(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'PHOTON 100 CMOS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0154
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -37
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            103544
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.368
_diffrn_reflns_theta_min         2.211
_exptl_absorpt_coefficient_mu    3.714
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6107
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.926
_exptl_crystal_description       Block
_exptl_crystal_F_000             3568
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.080
_refine_diff_density_max         1.745
_refine_diff_density_min         -1.345
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     436
_refine_ls_number_reflns         7868
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0311
_refine_ls_R_factor_gt           0.0250
_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)+(0.0266P)²+17.0451P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0576
_refine_ls_wR_factor_ref         0.0610
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7027
_reflns_number_total             7868
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo9b00470_si_004.cif
_cod_data_source_block           C2_c_a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        6318.5(11)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4034615
_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_min   0.445
_shelx_estimated_absorpt_t_max   0.755
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
Br1 Br 0.60694(2) 0.32563(2) 0.78183(2) 0.06038(11) Uani 1 1 d . . . . .
Br2 Br 0.29079(2) 0.69114(4) 0.36151(2) 0.05558(10) Uani 1 1 d . . . . .
C1 C 0.59136(12) 0.4693(2) 0.79620(14) 0.0303(5) Uani 1 1 d . . . . .
C2 C 0.60604(11) 0.5551(2) 0.76927(13) 0.0277(5) Uani 1 1 d . . . . .
H2 H 0.6235 0.5423 0.7440 0.033 Uiso 1 1 calc R U . . .
C3 C 0.59456(9) 0.66064(18) 0.78003(12) 0.0219(4) Uani 1 1 d . . . . .
C4 C 0.56810(9) 0.67817(18) 0.81793(11) 0.0207(4) Uani 1 1 d . . . . .
C5 C 0.55452(10) 0.58978(19) 0.84498(12) 0.0248(4) Uani 1 1 d . . . . .
H5 H 0.5376 0.6017 0.8710 0.030 Uiso 1 1 calc R U . . .
C6 C 0.56569(11) 0.4849(2) 0.83401(13) 0.0280(5) Uani 1 1 d . . . . .
H6 H 0.5561 0.4254 0.8518 0.034 Uiso 1 1 calc R U . . .
C7 C 0.55984(9) 0.79300(17) 0.82835(11) 0.0194(4) Uani 1 1 d . . . . .
C8 C 0.58045(10) 0.97294(19) 0.80859(13) 0.0265(5) Uani 1 1 d . . . . .
C9 C 0.55257(11) 1.01089(19) 0.84378(13) 0.0268(5) Uani 1 1 d . . . . .
C10 C 0.52993(10) 0.93615(19) 0.86883(12) 0.0242(4) Uani 1 1 d . . . . .
C11 C 0.50360(12) 0.9749(2) 0.90339(15) 0.0346(6) Uani 1 1 d . . . . .
H11 H 0.4890 0.9257 0.9217 0.042 Uiso 1 1 calc R U . . .
C12 C 0.49923(14) 1.0847(2) 0.91038(17) 0.0432(7) Uani 1 1 d . . . . .
H12 H 0.4812 1.1099 0.9330 0.052 Uiso 1 1 calc R U . . .
C13 C 0.52114(15) 1.1589(2) 0.88431(18) 0.0454(7) Uani 1 1 d . . . . .
H13 H 0.5180 1.2337 0.8894 0.055 Uiso 1 1 calc R U . . .
C14 C 0.54733(14) 1.1224(2) 0.85122(16) 0.0386(6) Uani 1 1 d . . . . .
H14 H 0.5619 1.1724 0.8334 0.046 Uiso 1 1 calc R U . . .
C15 C 0.37275(10) 0.6742(2) 0.41580(13) 0.0312(5) Uani 1 1 d . . . . .
C16 C 0.39633(11) 0.6232(2) 0.38249(13) 0.0332(5) Uani 1 1 d . . . . .
H16 H 0.3721 0.5976 0.3346 0.040 Uiso 1 1 calc R U . . .
C17 C 0.45581(11) 0.6105(2) 0.42034(13) 0.0283(5) Uani 1 1 d . . . . .
H17 H 0.4723 0.5763 0.3982 0.034 Uiso 1 1 calc R U . . .
C18 C 0.49133(10) 0.64836(18) 0.49141(12) 0.0229(4) Uani 1 1 d . . . . .
C19 C 0.46668(10) 0.69772(18) 0.52483(12) 0.0224(4) Uani 1 1 d . . . . .
C20 C 0.40695(10) 0.7122(2) 0.48660(13) 0.0294(5) Uani 1 1 d . . . . .
H20 H 0.3901 0.7469 0.5081 0.035 Uiso 1 1 calc R U . . .
C21 C 0.55494(10) 0.64142(18) 0.53447(12) 0.0234(4) Uani 1 1 d . . . . .
C22 C 0.63699(10) 0.67976(18) 0.65150(12) 0.0215(4) Uani 1 1 d . . . . .
C23 C 0.67220(10) 0.64827(19) 0.62516(12) 0.0249(4) Uani 1 1 d . . . . .
C24 C 0.64322(11) 0.6143(2) 0.55259(13) 0.0288(5) Uani 1 1 d . . . . .
C25 C 0.67664(12) 0.5865(3) 0.52541(16) 0.0440(7) Uani 1 1 d . . . . .
H25 H 0.6582 0.5623 0.4773 0.053 Uiso 1 1 calc R U . . .
C26 C 0.73607(13) 0.5945(3) 0.56879(17) 0.0477(8) Uani 1 1 d . . . . .
H26 H 0.7579 0.5764 0.5498 0.057 Uiso 1 1 calc R U . . .
C27 C 0.76451(12) 0.6291(3) 0.64063(16) 0.0403(6) Uani 1 1 d . . . . .
H27 H 0.8053 0.6344 0.6697 0.048 Uiso 1 1 calc R U . . .
C28 C 0.73317(11) 0.6555(2) 0.66893(14) 0.0316(5) Uani 1 1 d . . . . .
H28 H 0.7524 0.6783 0.7175 0.038 Uiso 1 1 calc R U . . .
C1A C 0.7373(2) 0.9709(4) 0.6698(2) 0.0801(13) Uani 1 1 d . . . . .
H1A1 H 0.7363 0.9652 0.7126 0.120 Uiso 1 1 calc R U . . .
H1A2 H 0.7463 1.0449 0.6647 0.120 Uiso 1 1 calc R U . . .
H1A3 H 0.7668 0.9226 0.6747 0.120 Uiso 1 1 calc R U . . .
C2A C 0.68008(17) 0.9403(3) 0.60492(19) 0.0545(8) Uani 1 1 d . . . . .
C3A C 0.6772(2) 0.9132(5) 0.5378(2) 0.0970(17) Uani 1 1 d . . . . .
H3A1 H 0.7110 0.8708 0.5503 0.146 Uiso 1 1 calc R U . . .
H3A2 H 0.6764 0.9796 0.5139 0.146 Uiso 1 1 calc R U . . .
H3A3 H 0.6422 0.8717 0.5053 0.146 Uiso 1 1 calc R U . . .
N1 N 0.53269(8) 0.82469(15) 0.85858(10) 0.0208(4) Uani 1 1 d . . . . .
N2 N 0.58358(8) 0.86186(16) 0.80304(10) 0.0218(4) Uani 1 1 d . . . . .
N3 N 0.57935(8) 0.67477(15) 0.60557(10) 0.0212(4) Uani 1 1 d . . . . .
N4 N 0.58319(9) 0.61018(18) 0.50694(11) 0.0287(4) Uani 1 1 d . . . . .
O1 O 0.60044(9) 1.03698(15) 0.78498(11) 0.0380(4) Uani 1 1 d . . . . .
O2 O 0.66140(7) 0.71151(15) 0.71712(9) 0.0274(3) Uani 1 1 d . . . . .
O1A O 0.63711(12) 0.9322(3) 0.60621(15) 0.0736(8) Uani 1 1 d . . . . .
Pd1 Pd 0.52384(2) 0.73685(2) 0.62743(2) 0.02041(5) Uani 1 1 d . . . . .
Pd2 Pd 0.62057(2) 0.79101(2) 0.75661(2) 0.02090(5) Uani 1 1 d . . . . .
H1B H 0.6348(17) 0.978(3) 0.740(2) 0.060(13) Uiso 1 1 d . . . . .
H2B H 0.6457(19) 0.935(4) 0.699(2) 0.074(15) Uiso 1 1 d . . . . .
O1B O 0.65315(11) 0.93326(18) 0.73800(14) 0.0428(5) Uani 1 1 d . . . . .
C1S C 0.7236(11) 0.3222(16) 0.4705(15) 0.094(8) Uani 0.5 1 d D . P A -1
H1S1 H 0.7249 0.3249 0.4278 0.141 Uiso 0.5 1 calc R U P A -1
H1S2 H 0.7569 0.3605 0.5101 0.141 Uiso 0.5 1 calc R U P A -1
H1S3 H 0.6881 0.3562 0.4597 0.141 Uiso 0.5 1 calc R U P A -1
C2S C 0.7817(7) 0.1605(17) 0.5385(12) 0.064(4) Uani 0.5 1 d . . P A -1
H2S1 H 0.7770 0.0963 0.5600 0.096 Uiso 0.5 1 calc R U P A -1
H2S2 H 0.8081 0.2105 0.5766 0.096 Uiso 0.5 1 calc R U P A -1
H2S3 H 0.7973 0.1400 0.5106 0.096 Uiso 0.5 1 calc R U P A -1
C3S C 0.7250(3) 0.2130(6) 0.4906(3) 0.0488(16) Uani 0.5 1 d D . P A -1
O1S O 0.6810(2) 0.1612(5) 0.4668(3) 0.0746(16) Uani 0.5 1 d . . P A -1
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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
C2 C1 C6 122.2(2) . .
C2 C1 Br1 119.44(18) . .
C6 C1 Br1 118.41(18) . .
C1 C2 C3 119.3(2) . .
C1 C2 H2 120.4 . .
C3 C2 H2 120.4 . .
C2 C3 C4 119.5(2) . .
C2 C3 Pd2 124.75(17) . .
C4 C3 Pd2 115.37(16) . .
C5 C4 C3 119.7(2) . .
C5 C4 C7 125.4(2) . .
C3 C4 C7 114.86(19) . .
C6 C5 C4 120.9(2) . .
C6 C5 H5 119.6 . .
C4 C5 H5 119.6 . .
C5 C6 C1 118.6(2) . .
C5 C6 H6 120.7 . .
C1 C6 H6 120.7 . .
N1 C7 N2 124.6(2) . .
N1 C7 C4 123.28(19) . .
N2 C7 C4 112.10(18) . .
O1 C8 N2 121.9(2) . .
O1 C8 C9 121.6(2) . .
N2 C8 C9 116.5(2) . .
C10 C9 C14 120.0(2) . .
C10 C9 C8 119.9(2) . .
C14 C9 C8 120.1(2) . .
C9 C10 N1 120.3(2) . .
C9 C10 C11 118.8(2) . .
N1 C10 C11 120.9(2) . .
C12 C11 C10 120.1(2) . .
C12 C11 H11 120.0 . .
C10 C11 H11 120.0 . .
C11 C12 C13 120.9(3) . .
C11 C12 H12 119.6 . .
C13 C12 H12 119.6 . .
C14 C13 C12 119.7(3) . .
C14 C13 H13 120.2 . .
C12 C13 H13 120.2 . .
C13 C14 C9 120.5(3) . .
C13 C14 H14 119.7 . .
C9 C14 H14 119.7 . .
C16 C15 C20 122.2(2) . .
C16 C15 Br2 117.91(18) . .
C20 C15 Br2 119.91(19) . .
C17 C16 C15 119.3(2) . .
C17 C16 H16 120.4 . .
C15 C16 H16 120.4 . .
C16 C17 C18 119.9(2) . .
C16 C17 H17 120.1 . .
C18 C17 H17 120.1 . .
C17 C18 C19 120.1(2) . .
C17 C18 C21 123.3(2) . .
C19 C18 C21 116.6(2) . .
C20 C19 C18 120.2(2) . .
C20 C19 Pd1 125.94(17) . .
C18 C19 Pd1 113.81(16) . .
C15 C20 C19 118.3(2) . .
C15 C20 H20 120.8 . .
C19 C20 H20 120.8 . .
N4 C21 N3 126.0(2) . .
N4 C21 C18 122.4(2) . .
N3 C21 C18 111.50(19) . .
O2 C22 N3 121.96(19) . .
O2 C22 C23 119.9(2) . .
N3 C22 C23 118.2(2) . .
C24 C23 C28 120.4(2) . .
C24 C23 C22 117.6(2) . .
C28 C23 C22 121.9(2) . .
N4 C24 C23 122.2(2) . .
N4 C24 C25 119.4(2) . .
C23 C24 C25 118.4(2) . .
C26 C25 C24 120.3(3) . .
C26 C25 H25 119.8 . .
C24 C25 H25 119.8 . .
C25 C26 C27 120.9(2) . .
C25 C26 H26 119.6 . .
C27 C26 H26 119.6 . .
C28 C27 C26 120.1(3) . .
C28 C27 H27 119.9 . .
C26 C27 H27 119.9 . .
C27 C28 C23 119.8(2) . .
C27 C28 H28 120.1 . .
C23 C28 H28 120.1 . .
C2A C1A H1A1 109.5 . .
C2A C1A H1A2 109.5 . .
H1A1 C1A H1A2 109.5 . .
C2A C1A H1A3 109.5 . .
H1A1 C1A H1A3 109.5 . .
H1A2 C1A H1A3 109.5 . .
O1A C2A C1A 122.1(3) . .
O1A C2A C3A 120.3(4) . .
C1A C2A C3A 117.5(4) . .
C2A C3A H3A1 109.5 . .
C2A C3A H3A2 109.5 . .
H3A1 C3A H3A2 109.5 . .
C2A C3A H3A3 109.5 . .
H3A1 C3A H3A3 109.5 . .
H3A2 C3A H3A3 109.5 . .
C7 N1 C10 118.16(19) . .
C7 N1 Pd1 128.32(15) . 2_656
C10 N1 Pd1 111.91(14) . 2_656
C7 N2 C8 120.45(19) . .
C7 N2 Pd2 116.17(15) . .
C8 N2 Pd2 123.37(15) . .
C22 N3 C21 119.73(18) . .
C22 N3 Pd1 123.50(15) . .
C21 N3 Pd1 115.95(14) . .
C21 N4 C24 116.3(2) . .
C22 O2 Pd2 125.00(14) . .
C19 Pd1 N3 81.73(8) . .
C19 Pd1 N1 96.62(8) . 2_656
N3 Pd1 N1 170.13(7) . 2_656
C19 Pd1 Pd2 165.39(7) . .
N3 Pd1 Pd2 84.87(5) . .
N1 Pd1 Pd2 95.58(5) 2_656 .
C3 Pd2 N2 81.31(8) . .
C3 Pd2 O2 95.63(8) . .
N2 Pd2 O2 175.28(7) . .
C3 Pd2 O1B 176.46(10) . .
N2 Pd2 O1B 97.90(8) . .
O2 Pd2 O1B 84.94(8) . .
C3 Pd2 Pd1 77.47(6) . .
N2 Pd2 Pd1 99.40(5) . .
O2 Pd2 Pd1 83.36(5) . .
O1B Pd2 Pd1 106.07(7) . .
Pd2 O1B H1B 102(3) . .
Pd2 O1B H2B 111(3) . .
H1B O1B H2B 106(4) . .
C3S C1S H1S1 109.5 . .
C3S C1S H1S2 109.5 . .
H1S1 C1S H1S2 109.5 . .
C3S C1S H1S3 109.5 . .
H1S1 C1S H1S3 109.5 . .
H1S2 C1S H1S3 109.5 . .
C3S C2S H2S1 109.5 . .
C3S C2S H2S2 109.5 . .
H2S1 C2S H2S2 109.5 . .
C3S C2S H2S3 109.5 . .
H2S1 C2S H2S3 109.5 . .
H2S2 C2S H2S3 109.5 . .
O1S C3S C1S 121.7(12) . .
O1S C3S C2S 119.7(9) . .
C1S C3S C2S 118.6(14) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 C1 1.894(2) .
Br2 C15 1.899(2) .
C1 C2 1.386(3) .
C1 C6 1.389(3) .
C2 C3 1.393(3) .
C2 H2 0.9400 .
C3 C4 1.412(3) .
C3 Pd2 1.950(2) .
C4 C5 1.396(3) .
C4 C7 1.474(3) .
C5 C6 1.384(3) .
C5 H5 0.9400 .
C6 H6 0.9400 .
C7 N1 1.321(3) .
C7 N2 1.375(3) .
C8 O1 1.240(3) .
C8 N2 1.383(3) .
C8 C9 1.454(3) .
C9 C10 1.397(3) .
C9 C14 1.403(4) .
C10 N1 1.403(3) .
C10 C11 1.409(3) .
C11 C12 1.377(4) .
C11 H11 0.9400 .
C12 C13 1.394(4) .
C12 H12 0.9400 .
C13 C14 1.370(4) .
C13 H13 0.9400 .
C14 H14 0.9400 .
C15 C16 1.386(4) .
C15 C20 1.388(3) .
C16 C17 1.381(4) .
C16 H16 0.9400 .
C17 C18 1.394(3) .
C17 H17 0.9400 .
C18 C19 1.402(3) .
C18 C21 1.467(3) .
C19 C20 1.389(3) .
C19 Pd1 1.975(2) .
C20 H20 0.9400 .
C21 N4 1.296(3) .
C21 N3 1.389(3) .
C22 O2 1.279(3) .
C22 N3 1.334(3) .
C22 C23 1.448(3) .
C23 C24 1.405(3) .
C23 C28 1.406(3) .
C24 N4 1.385(3) .
C24 C25 1.406(3) .
C25 C26 1.372(4) .
C25 H25 0.9400 .
C26 C27 1.395(4) .
C26 H26 0.9400 .
C27 C28 1.370(4) .
C27 H27 0.9400 .
C28 H28 0.9400 .
C1A C2A 1.476(6) .
C1A H1A1 0.9700 .
C1A H1A2 0.9700 .
C1A H1A3 0.9700 .
C2A O1A 1.215(4) .
C2A C3A 1.488(5) .
C3A H3A1 0.9700 .
C3A H3A2 0.9700 .
C3A H3A3 0.9700 .
N1 Pd1 2.0711(18) 2_656
N2 Pd2 2.0201(18) .
N3 Pd1 2.0115(18) .
O2 Pd2 2.0349(16) .
Pd1 N1 2.0711(18) 2_656
Pd1 Pd2 2.6962(3) .
Pd2 O1B 2.120(2) .
O1B H1B 0.77(4) .
O1B H2B 0.77(4) .
C1S C3S 1.413(17) .
C1S H1S1 0.9700 .
C1S H1S2 0.9700 .
C1S H1S3 0.9700 .
C2S C3S 1.468(19) .
C2S H2S1 0.9700 .
C2S H2S2 0.9700 .
C2S H2S3 0.9700 .
C3S O1S 1.206(8) .
