#------------------------------------------------------------------------------
#$Date: 2022-02-04 21:10:50 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272571 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/60/1566079.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_1566079
loop_
_publ_author_name
'Zhang, Shuaizhong'
'Zhang, Jinquan'
'Zou, Hongbin'
_publ_section_title
;
 C(sp3)--H oxygenation via alkoxypalladium(ii) species: an update for the
 mechanism
;
_journal_issue                   5
_journal_name_full               'Chemical Science'
_journal_page_first              1298
_journal_page_last               1306
_journal_paper_doi               10.1039/D1SC06907A
_journal_volume                  13
_journal_year                    2022
_chemical_formula_moiety         '2(C26 H30 N6 O4 Pd2), 2.5(C H2 Cl2)'
_chemical_formula_sum            'C54.5 H65 Cl5 N12 O8 Pd4'
_chemical_formula_weight         1619.03
_chemical_name_systematic        'dimer 5,6-membered palladacycle'
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2021-01-13
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-01-26 deposited with the CCDC.	2022-01-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.411(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   39.352(5)
_cell_length_b                   14.1869(16)
_cell_length_c                   22.175(2)
_cell_measurement_reflns_used    9906
_cell_measurement_temperature    170(2)
_cell_measurement_theta_max      27.10
_cell_measurement_theta_min      2.63
_cell_volume                     12303(2)
_computing_cell_refinement       'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.14'
_computing_data_reduction        'SAINT V8.40B (Bruker Nano, Inc., 2019)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      170.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'zju Bruker D8 Venture Ims3.0'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0184
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -50
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            100301
_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         27.064
_diffrn_reflns_theta_min         2.018
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.430
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6601
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1578 before and 0.0472 after correction.
The Ratio of minimum to maximum transmission is 0.8854.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_description       block
_exptl_crystal_F_000             6472
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.092
_refine_diff_density_min         -0.989
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     789
_refine_ls_number_reflns         13447
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0290
_refine_ls_R_factor_gt           0.0242
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0253P)²+31.2743P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0574
_refine_ls_wR_factor_ref         0.0596
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12095
_reflns_number_total             13447
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1sc06907a2.cif
_cod_data_source_block           mo_210112_zjq210112_0m
_cod_depositor_comments          'Adding full bibliography for 1566079.cif.'
_cod_original_cell_volume        12302(2)
_cod_original_formula_sum        'C54.50 H65 Cl5 N12 O8 Pd4'
_cod_database_code               1566079
_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   0.734
_shelx_estimated_absorpt_t_min   0.613
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Sof(Cl3)=Sof(Cl4)=Sof(C54)=Sof(H54A)=Sof(H54B)=1-FVAR(1)
 Sof(Cl5)=Sof(Cl6)=Sof(C55)=Sof(H55A)=Sof(H55B)=FVAR(1)
 Fixed Sof: H56A(0.5) H56B(0.5)
3.a Secondary CH2 refined with riding coordinates:
 C10(H10A,H10B), C11(H11A,H11B), C23(H23A,H23B), C24(H24A,H24B), C36(H36A,
 H36B), C37(H37A,H37B), C49(H49A,H49B), C50(H50A,H50B), C53(H53A,H53B),
 C56(H56A,H56B), C55(H55A,H55B), C54(H54A,H54B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C7(H7), C14(H14), C15(H15), C16(H16),
 C17(H17), C20(H20), C27(H27), C28(H28), C29(H29), C30(H30), C33(H33), C40(H40),
  C41(H41), C42(H42), C43(H43), C46(H46)
3.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C51(H51A,H51B,H51C), C52(H52A,
 H52B,H52C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Pd1 Pd 0.59339(2) 0.59707(2) 0.49339(2) 0.02198(4) Uani 1 1 d . . . . .
Pd2 Pd 0.60736(2) 0.73288(2) 0.39830(2) 0.02102(4) Uani 1 1 d . . . . .
O1 O 0.54449(5) 0.54947(13) 0.64293(8) 0.0354(4) Uani 1 1 d . . . . .
O2 O 0.62285(4) 0.71098(12) 0.48879(7) 0.0251(3) Uani 1 1 d . . . . .
O3 O 0.57477(5) 0.85937(13) 0.23716(8) 0.0398(5) Uani 1 1 d . . . . .
O4 O 0.60661(4) 0.59227(11) 0.40660(7) 0.0258(3) Uani 1 1 d . . . . .
N1 N 0.56264(5) 0.48579(14) 0.49659(9) 0.0278(4) Uani 1 1 d . . . . .
N2 N 0.54815(5) 0.48375(15) 0.54999(9) 0.0278(4) Uani 1 1 d . . . . .
N3 N 0.58244(5) 0.61096(14) 0.57925(9) 0.0243(4) Uani 1 1 d . . . . .
N4 N 0.59688(5) 0.90100(14) 0.33279(9) 0.0276(4) Uani 1 1 d . . . . .
N5 N 0.60699(5) 0.87304(14) 0.39110(8) 0.0246(4) Uani 1 1 d . . . . .
N6 N 0.59248(5) 0.74328(14) 0.30901(8) 0.0243(4) Uani 1 1 d . . . . .
C1 C 0.50647(8) 0.2821(2) 0.47982(13) 0.0396(6) Uani 1 1 d . . . . .
H1 H 0.506768 0.250310 0.442174 0.048 Uiso 1 1 calc R . . . .
C2 C 0.48654(8) 0.2504(2) 0.52255(14) 0.0427(7) Uani 1 1 d . . . . .
H2 H 0.472842 0.195750 0.514323 0.051 Uiso 1 1 calc R . . . .
C3 C 0.48601(7) 0.2974(2) 0.57842(13) 0.0402(7) Uani 1 1 d . . . . .
H3 H 0.471929 0.273283 0.606957 0.048 Uiso 1 1 calc R . . . .
C4 C 0.50519(7) 0.3769(2) 0.59310(12) 0.0352(6) Uani 1 1 d . . . . .
H4 H 0.504520 0.408374 0.630757 0.042 Uiso 1 1 calc R . . . .
C5 C 0.52582(6) 0.40921(18) 0.54956(11) 0.0288(5) Uani 1 1 d . . . . .
C6 C 0.52648(7) 0.36320(18) 0.49350(11) 0.0307(5) Uani 1 1 d . . . . .
C7 C 0.55003(7) 0.41512(18) 0.46268(11) 0.0322(6) Uani 1 1 d . . . . .
H7 H 0.555866 0.400971 0.423243 0.039 Uiso 1 1 calc R . . . .
C8 C 0.55850(6) 0.55344(17) 0.59599(11) 0.0274(5) Uani 1 1 d . . . . .
C9 C 0.59621(6) 0.68642(16) 0.62221(10) 0.0243(5) Uani 1 1 d . . . . .
C10 C 0.62687(6) 0.73485(18) 0.59759(10) 0.0266(5) Uani 1 1 d . . . . .
H10A H 0.635439 0.784172 0.627013 0.032 Uiso 1 1 calc R . . . .
H10B H 0.645264 0.687382 0.596962 0.032 Uiso 1 1 calc R . . . .
C11 C 0.62139(6) 0.78033(17) 0.53496(10) 0.0264(5) Uani 1 1 d . . . . .
H11A H 0.598843 0.812025 0.529622 0.032 Uiso 1 1 calc R . . . .
H11B H 0.639239 0.828573 0.531452 0.032 Uiso 1 1 calc R . . . .
C12 C 0.56809(7) 0.75923(18) 0.63027(11) 0.0292(5) Uani 1 1 d . . . . .
H12A H 0.559139 0.784621 0.590554 0.044 Uiso 1 1 calc GR . . . .
H12B H 0.577691 0.810624 0.656369 0.044 Uiso 1 1 calc GR . . . .
H12C H 0.549538 0.728803 0.649038 0.044 Uiso 1 1 calc GR . . . .
C13 C 0.60993(7) 0.64293(18) 0.68414(11) 0.0299(5) Uani 1 1 d . . . . .
H13A H 0.590685 0.621870 0.705218 0.045 Uiso 1 1 calc GR . . . .
H13B H 0.623160 0.690368 0.708847 0.045 Uiso 1 1 calc GR . . . .
H13C H 0.624642 0.588990 0.677599 0.045 Uiso 1 1 calc GR . . . .
C14 C 0.58910(8) 1.05937(19) 0.27996(12) 0.0374(6) Uani 1 1 d . . . . .
H14 H 0.582208 1.036937 0.240108 0.045 Uiso 1 1 calc R . . . .
C15 C 0.59215(8) 1.1541(2) 0.29285(13) 0.0422(7) Uani 1 1 d . . . . .
H15 H 0.586902 1.197960 0.260791 0.051 Uiso 1 1 calc R . . . .
C16 C 0.60269(8) 1.1889(2) 0.35135(14) 0.0422(7) Uani 1 1 d . . . . .
H16 H 0.604440 1.254975 0.357746 0.051 Uiso 1 1 calc R . . . .
C17 C 0.61050(8) 1.12845(19) 0.39946(12) 0.0369(6) Uani 1 1 d . . . . .
H17 H 0.617807 1.151681 0.438969 0.044 Uiso 1 1 calc R . . . .
C18 C 0.60731(6) 1.03124(18) 0.38813(11) 0.0282(5) Uani 1 1 d . . . . .
C19 C 0.59679(6) 0.99780(17) 0.32924(11) 0.0284(5) Uani 1 1 d . . . . .
C20 C 0.61318(6) 0.94913(17) 0.42462(11) 0.0277(5) Uani 1 1 d . . . . .
H20 H 0.620479 0.949143 0.466927 0.033 Uiso 1 1 calc R . . . .
C21 C 0.58687(7) 0.82989(18) 0.28737(11) 0.0286(5) Uani 1 1 d . . . . .
C22 C 0.58235(6) 0.66172(17) 0.26830(10) 0.0262(5) Uani 1 1 d . . . . .
C23 C 0.59723(7) 0.56972(18) 0.29722(11) 0.0293(5) Uani 1 1 d . . . . .
H23A H 0.590627 0.517856 0.268406 0.035 Uiso 1 1 calc R . . . .
H23B H 0.622464 0.574844 0.300588 0.035 Uiso 1 1 calc R . . . .
C24 C 0.58764(7) 0.53995(17) 0.35889(11) 0.0288(5) Uani 1 1 d . . . . .
H24A H 0.562867 0.550377 0.360340 0.035 Uiso 1 1 calc R . . . .
H24B H 0.592292 0.471826 0.364931 0.035 Uiso 1 1 calc R . . . .
C25 C 0.54328(7) 0.6567(2) 0.25692(12) 0.0347(6) Uani 1 1 d . . . . .
H25A H 0.533797 0.650411 0.295742 0.052 Uiso 1 1 calc GR . . . .
H25B H 0.536563 0.602076 0.231265 0.052 Uiso 1 1 calc GR . . . .
H25C H 0.534494 0.714395 0.236457 0.052 Uiso 1 1 calc GR . . . .
C26 C 0.59764(8) 0.6703(2) 0.20764(11) 0.0359(6) Uani 1 1 d . . . . .
H26A H 0.587802 0.725330 0.185340 0.054 Uiso 1 1 calc GR . . . .
H26B H 0.592353 0.613311 0.183444 0.054 Uiso 1 1 calc GR . . . .
H26C H 0.622493 0.677821 0.215488 0.054 Uiso 1 1 calc GR . . . .
Pd3 Pd 0.71528(2) 0.67637(2) 0.66031(2) 0.01832(4) Uani 1 1 d . . . . .
Pd4 Pd 0.71566(2) 0.80603(2) 0.55154(2) 0.01797(4) Uani 1 1 d . . . . .
O5 O 0.67998(5) 0.44909(11) 0.74682(7) 0.0298(4) Uani 1 1 d . . . . .
O6 O 0.72400(4) 0.66679(10) 0.57351(7) 0.0219(3) Uani 1 1 d . . . . .
O7 O 0.68936(5) 1.04727(11) 0.45828(7) 0.0291(4) Uani 1 1 d . . . . .
O8 O 0.73019(4) 0.81040(10) 0.64094(7) 0.0227(3) Uani 1 1 d . . . . .
N7 N 0.69426(5) 0.60226(13) 0.76741(8) 0.0210(4) Uani 1 1 d . . . . .
N8 N 0.70514(5) 0.68677(13) 0.74645(8) 0.0220(4) Uani 1 1 d . . . . .
N9 N 0.70229(5) 0.54172(13) 0.67371(8) 0.0204(4) Uani 1 1 d . . . . .
N10 N 0.69689(5) 0.89151(13) 0.43907(8) 0.0212(4) Uani 1 1 d . . . . .
N11 N 0.70225(5) 0.80232(12) 0.46196(8) 0.0203(4) Uani 1 1 d . . . . .
N12 N 0.71048(5) 0.94530(12) 0.53642(8) 0.0201(4) Uani 1 1 d . . . . .
C27 C 0.67350(6) 0.54821(17) 0.86619(10) 0.0262(5) Uani 1 1 d . . . . .
H27 H 0.669271 0.484101 0.855475 0.031 Uiso 1 1 calc R . . . .
C28 C 0.66767(7) 0.58292(18) 0.92215(11) 0.0302(5) Uani 1 1 d . . . . .
H28 H 0.658880 0.541663 0.950374 0.036 Uiso 1 1 calc R . . . .
C29 C 0.67433(7) 0.67780(18) 0.93903(11) 0.0323(6) Uani 1 1 d . . . . .
H29 H 0.670188 0.698373 0.978317 0.039 Uiso 1 1 calc R . . . .
C30 C 0.68670(7) 0.74098(18) 0.89972(11) 0.0306(5) Uani 1 1 d . . . . .
H30 H 0.691306 0.804619 0.911208 0.037 Uiso 1 1 calc R . . . .
C31 C 0.69225(6) 0.70757(16) 0.84176(10) 0.0235(5) Uani 1 1 d . . . . .
C32 C 0.68598(6) 0.61238(16) 0.82584(10) 0.0215(4) Uani 1 1 d . . . . .
C33 C 0.70394(6) 0.74985(16) 0.78959(10) 0.0257(5) Uani 1 1 d . . . . .
H33 H 0.710000 0.814335 0.786423 0.031 Uiso 1 1 calc R . . . .
C34 C 0.69150(6) 0.52188(15) 0.72693(10) 0.0217(4) Uani 1 1 d . . . . .
C35 C 0.70055(6) 0.46584(15) 0.62660(10) 0.0218(4) Uani 1 1 d . . . . .
C36 C 0.72015(6) 0.49689(15) 0.57355(10) 0.0231(5) Uani 1 1 d . . . . .
H36A H 0.744601 0.502461 0.589426 0.028 Uiso 1 1 calc R . . . .
H36B H 0.718373 0.445209 0.543361 0.028 Uiso 1 1 calc R . . . .
C37 C 0.70990(6) 0.58786(15) 0.53982(10) 0.0229(5) Uani 1 1 d . . . . .
H37A H 0.718292 0.586902 0.499366 0.027 Uiso 1 1 calc R . . . .
H37B H 0.684663 0.593154 0.533883 0.027 Uiso 1 1 calc R . . . .
C38 C 0.71897(8) 0.37646(18) 0.65245(12) 0.0397(7) Uani 1 1 d . . . . .
H38A H 0.741938 0.393045 0.671128 0.060 Uiso 1 1 calc GR . . . .
H38B H 0.720729 0.331120 0.619598 0.060 Uiso 1 1 calc GR . . . .
H38C H 0.705963 0.348301 0.683076 0.060 Uiso 1 1 calc GR . . . .
C39 C 0.66299(7) 0.44445(19) 0.60395(11) 0.0317(6) Uani 1 1 d . . . . .
H39A H 0.651147 0.422671 0.637973 0.047 Uiso 1 1 calc GR . . . .
H39B H 0.661965 0.395279 0.572758 0.047 Uiso 1 1 calc GR . . . .
H39C H 0.651914 0.501760 0.586683 0.047 Uiso 1 1 calc GR . . . .
C40 C 0.68276(6) 0.95956(17) 0.33353(11) 0.0275(5) Uani 1 1 d . . . . .
H40 H 0.681885 1.024103 0.344664 0.033 Uiso 1 1 calc R . . . .
C41 C 0.67685(7) 0.93043(19) 0.27383(11) 0.0338(6) Uani 1 1 d . . . . .
H41 H 0.671730 0.976473 0.243044 0.041 Uiso 1 1 calc R . . . .
C42 C 0.67817(8) 0.83479(19) 0.25697(11) 0.0372(6) Uani 1 1 d . . . . .
H42 H 0.673963 0.818279 0.215285 0.045 Uiso 1 1 calc R . . . .
C43 C 0.68541(7) 0.76458(18) 0.29951(11) 0.0306(5) Uani 1 1 d . . . . .
H43 H 0.686295 0.700212 0.287992 0.037 Uiso 1 1 calc R . . . .
C44 C 0.69141(6) 0.79232(16) 0.36059(10) 0.0229(5) Uani 1 1 d . . . . .
C45 C 0.69013(6) 0.88790(16) 0.37679(10) 0.0214(4) Uani 1 1 d . . . . .
C46 C 0.69888(6) 0.74270(16) 0.41627(10) 0.0228(5) Uani 1 1 d . . . . .
H46 H 0.701117 0.676212 0.419907 0.027 Uiso 1 1 calc R . . . .
C47 C 0.69864(6) 0.97027(15) 0.48001(10) 0.0214(4) Uani 1 1 d . . . . .
C48 C 0.71125(6) 1.01787(16) 0.58537(10) 0.0242(5) Uani 1 1 d . . . . .
C49 C 0.73311(6) 0.98129(16) 0.64276(11) 0.0266(5) Uani 1 1 d . . . . .
H49A H 0.756582 0.971063 0.632001 0.032 Uiso 1 1 calc R . . . .
H49B H 0.734473 1.032465 0.673289 0.032 Uiso 1 1 calc R . . . .
C50 C 0.72240(7) 0.89219(16) 0.67354(11) 0.0278(5) Uani 1 1 d . . . . .
H50A H 0.734338 0.888990 0.715226 0.033 Uiso 1 1 calc R . . . .
H50B H 0.697500 0.894329 0.676542 0.033 Uiso 1 1 calc R . . . .
C51 C 0.67454(7) 1.0380(2) 0.59764(13) 0.0404(7) Uani 1 1 d . . . . .
H51A H 0.661594 1.063018 0.560777 0.061 Uiso 1 1 calc GR . . . .
H51B H 0.674618 1.084462 0.630385 0.061 Uiso 1 1 calc GR . . . .
H51C H 0.663848 0.979595 0.609639 0.061 Uiso 1 1 calc GR . . . .
C52 C 0.72914(8) 1.10873(17) 0.56755(12) 0.0388(7) Uani 1 1 d . . . . .
H52A H 0.751634 1.093023 0.555328 0.058 Uiso 1 1 calc GR . . . .
H52B H 0.731946 1.151728 0.602342 0.058 Uiso 1 1 calc GR . . . .
H52C H 0.715210 1.139214 0.533656 0.058 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.57954(3) 1.01481(9) 0.57967(8) 0.1067(5) Uani 1 1 d . . . . .
Cl2 Cl 0.59992(3) 1.21172(8) 0.56039(4) 0.0729(3) Uani 1 1 d . . . . .
C53 C 0.57028(10) 1.1347(3) 0.58931(16) 0.0615(10) Uani 1 1 d . . . . .
H53A H 0.569956 1.147587 0.633121 0.074 Uiso 1 1 calc R . . . .
H53B H 0.547154 1.148207 0.568755 0.074 Uiso 1 1 calc R . . . .
Cl7 Cl 0.52934(3) 0.67039(8) 0.79621(4) 0.0655(2) Uani 1 1 d . . . . .
C56 C 0.500000 0.6007(3) 0.750000 0.0432(10) Uani 1 2 d S T P . .
H56A H 0.487400 0.559613 0.775965 0.052 Uiso 0.5 1 calc R . . . .
H56B H 0.512601 0.559616 0.724035 0.052 Uiso 0.5 1 calc R . . . .
Cl5 Cl 0.47975(9) 0.9635(2) 0.55405(15) 0.1227(12) Uani 0.522(3) 1 d . . . A 1
Cl6 Cl 0.49320(9) 1.0694(3) 0.66405(15) 0.1115(12) Uani 0.522(3) 1 d . . . A 1
C55 C 0.4897(2) 0.9565(6) 0.6321(5) 0.078(2) Uani 0.522(3) 1 d . . . A 1
H55A H 0.511624 0.922344 0.641560 0.093 Uiso 0.522(3) 1 calc R . . A 1
H55B H 0.471688 0.920678 0.649887 0.093 Uiso 0.522(3) 1 calc R . . A 1
Cl3 Cl 0.48303(7) 1.0397(3) 0.60523(14) 0.1054(12) Uani 0.478(3) 1 d . . . A 2
Cl4 Cl 0.50277(7) 0.90415(17) 0.69943(14) 0.0894(9) Uani 0.478(3) 1 d . . . A 2
C54 C 0.4964(3) 1.0143(7) 0.6888(7) 0.108(5) Uani 0.478(3) 1 d . . . A 2
H54A H 0.517538 1.049497 0.702550 0.130 Uiso 0.478(3) 1 calc R . . A 2
H54B H 0.478207 1.035895 0.713139 0.130 Uiso 0.478(3) 1 calc R . . 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'
Cl Cl 0.1484 0.1585 '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
O2 Pd1 Pd2 43.98(5) . . ?
O2 Pd1 O4 76.66(6) . . ?
O2 Pd1 N3 98.99(7) . . ?
O4 Pd1 Pd2 42.63(5) . . ?
N1 Pd1 Pd2 134.73(6) . . ?
N1 Pd1 O2 178.06(8) . . ?
N1 Pd1 O4 103.04(7) . . ?
N1 Pd1 N3 81.30(8) . . ?
N3 Pd1 Pd2 133.62(6) . . ?
N3 Pd1 O4 175.65(7) . . ?
O2 Pd2 Pd1 42.48(5) . . ?
O4 Pd2 Pd1 43.87(4) . . ?
O4 Pd2 O2 76.44(6) . . ?
O4 Pd2 N6 99.10(7) . . ?
N5 Pd2 Pd1 135.01(5) . . ?
N5 Pd2 O2 103.16(7) . . ?
N5 Pd2 O4 178.50(7) . . ?
N5 Pd2 N6 81.32(8) . . ?
N6 Pd2 Pd1 134.06(6) . . ?
N6 Pd2 O2 175.50(7) . . ?
Pd1 O2 Pd2 93.54(7) . . ?
C11 O2 Pd1 116.83(13) . . ?
C11 O2 Pd2 124.46(14) . . ?
Pd2 O4 Pd1 93.50(6) . . ?
C24 O4 Pd1 122.99(14) . . ?
C24 O4 Pd2 117.38(14) . . ?
N2 N1 Pd1 111.10(15) . . ?
C7 N1 Pd1 140.67(18) . . ?
C7 N1 N2 108.1(2) . . ?
N1 N2 C5 109.7(2) . . ?
N1 N2 C8 118.9(2) . . ?
C5 N2 C8 131.3(2) . . ?
C8 N3 Pd1 115.98(16) . . ?
C8 N3 C9 118.65(19) . . ?
C9 N3 Pd1 125.02(15) . . ?
N5 N4 C19 110.01(19) . . ?
N5 N4 C21 118.87(19) . . ?
C19 N4 C21 131.0(2) . . ?
N4 N5 Pd2 111.31(14) . . ?
C20 N5 Pd2 140.55(17) . . ?
C20 N5 N4 108.14(19) . . ?
C21 N6 Pd2 116.28(16) . . ?
C21 N6 C22 118.40(19) . . ?
C22 N6 Pd2 124.61(15) . . ?
C2 C1 H1 121.0 . . ?
C2 C1 C6 117.9(3) . . ?
C6 C1 H1 121.0 . . ?
C1 C2 H2 119.4 . . ?
C1 C2 C3 121.2(3) . . ?
C3 C2 H2 119.4 . . ?
C2 C3 H3 118.9 . . ?
C4 C3 C2 122.3(3) . . ?
C4 C3 H3 118.9 . . ?
C3 C4 H4 121.7 . . ?
C3 C4 C5 116.7(3) . . ?
C5 C4 H4 121.7 . . ?
N2 C5 C4 131.6(2) . . ?
N2 C5 C6 106.8(2) . . ?
C4 C5 C6 121.6(2) . . ?
C1 C6 C7 134.5(3) . . ?
C5 C6 C1 120.3(2) . . ?
C5 C6 C7 105.2(2) . . ?
N1 C7 C6 110.2(2) . . ?
N1 C7 H7 124.9 . . ?
C6 C7 H7 124.9 . . ?
O1 C8 N2 116.5(2) . . ?
O1 C8 N3 131.4(2) . . ?
N3 C8 N2 112.0(2) . . ?
N3 C9 C10 109.66(18) . . ?
N3 C9 C12 109.92(19) . . ?
N3 C9 C13 110.25(19) . . ?
C10 C9 C13 106.45(19) . . ?
C12 C9 C10 110.1(2) . . ?
C12 C9 C13 110.41(19) . . ?
C9 C10 H10A 107.7 . . ?
C9 C10 H10B 107.7 . . ?
H10A C10 H10B 107.1 . . ?
C11 C10 C9 118.4(2) . . ?
C11 C10 H10A 107.7 . . ?
C11 C10 H10B 107.7 . . ?
O2 C11 C10 110.4(2) . . ?
O2 C11 H11A 109.6 . . ?
O2 C11 H11B 109.6 . . ?
C10 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
H11A C11 H11B 108.1 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C9 C13 H13A 109.5 . . ?
C9 C13 H13B 109.5 . . ?
C9 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C15 C14 H14 122.0 . . ?
C15 C14 C19 116.1(3) . . ?
C19 C14 H14 122.0 . . ?
C14 C15 H15 118.5 . . ?
C14 C15 C16 122.9(3) . . ?
C16 C15 H15 118.5 . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 120.9(3) . . ?
C17 C16 H16 119.5 . . ?
C16 C17 H17 121.2 . . ?
C16 C17 C18 117.7(3) . . ?
C18 C17 H17 121.2 . . ?
C17 C18 C19 120.5(2) . . ?
C17 C18 C20 134.1(2) . . ?
C19 C18 C20 105.3(2) . . ?
N4 C19 C14 131.6(2) . . ?
N4 C19 C18 106.5(2) . . ?
C14 C19 C18 121.8(2) . . ?
N5 C20 C18 110.0(2) . . ?
N5 C20 H20 125.0 . . ?
C18 C20 H20 125.0 . . ?
O3 C21 N4 116.0(2) . . ?
O3 C21 N6 132.1(2) . . ?
N6 C21 N4 111.8(2) . . ?
N6 C22 C23 109.94(19) . . ?
N6 C22 C25 109.3(2) . . ?
N6 C22 C26 111.3(2) . . ?
C25 C22 C23 110.9(2) . . ?
C25 C22 C26 110.1(2) . . ?
C26 C22 C23 105.3(2) . . ?
C22 C23 H23A 107.5 . . ?
C22 C23 H23B 107.5 . . ?
H23A C23 H23B 107.0 . . ?
C24 C23 C22 119.3(2) . . ?
C24 C23 H23A 107.5 . . ?
C24 C23 H23B 107.5 . . ?
O4 C24 C23 111.1(2) . . ?
O4 C24 H24A 109.4 . . ?
O4 C24 H24B 109.4 . . ?
C23 C24 H24A 109.4 . . ?
C23 C24 H24B 109.4 . . ?
H24A C24 H24B 108.0 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O6 Pd3 Pd4 42.15(4) . . ?
O6 Pd3 O8 77.12(6) . . ?
O6 Pd3 N8 178.35(7) . . ?
O6 Pd3 N9 98.73(7) . . ?
O8 Pd3 Pd4 40.90(4) . . ?
N8 Pd3 Pd4 137.19(5) . . ?
N8 Pd3 O8 102.95(7) . . ?
N8 Pd3 N9 81.24(7) . . ?
N9 Pd3 Pd4 135.90(5) . . ?
N9 Pd3 O8 175.64(7) . . ?
O6 Pd4 Pd3 40.77(4) . . ?
O8 Pd4 Pd3 42.09(4) . . ?
O8 Pd4 O6 76.95(6) . . ?
O8 Pd4 N12 98.47(7) . . ?
N11 Pd4 Pd3 138.58(5) . . ?
N11 Pd4 O6 103.18(7) . . ?
N11 Pd4 O8 178.69(7) . . ?
N11 Pd4 N12 81.35(7) . . ?
N12 Pd4 Pd3 135.96(5) . . ?
N12 Pd4 O6 174.91(7) . . ?
Pd3 O6 Pd4 97.07(6) . . ?
C37 O6 Pd3 117.42(13) . . ?
C37 O6 Pd4 126.15(13) . . ?
Pd4 O8 Pd3 97.01(6) . . ?
C50 O8 Pd3 124.67(14) . . ?
C50 O8 Pd4 118.41(14) . . ?
N8 N7 C32 110.07(17) . . ?
N8 N7 C34 118.88(17) . . ?
C32 N7 C34 130.96(19) . . ?
N7 N8 Pd3 111.24(13) . . ?
C33 N8 Pd3 140.58(16) . . ?
C33 N8 N7 108.08(18) . . ?
C34 N9 Pd3 116.42(15) . . ?
C34 N9 C35 118.27(18) . . ?
C35 N9 Pd3 125.00(14) . . ?
N11 N10 C45 109.96(17) . . ?
N11 N10 C47 119.31(17) . . ?
C45 N10 C47 130.73(19) . . ?
N10 N11 Pd4 110.87(13) . . ?
C46 N11 Pd4 140.85(16) . . ?
C46 N11 N10 108.08(18) . . ?
C47 N12 Pd4 115.85(14) . . ?
C47 N12 C48 118.38(18) . . ?
C48 N12 Pd4 124.23(14) . . ?
C28 C27 H27 121.7 . . ?
C28 C27 C32 116.6(2) . . ?
C32 C27 H27 121.7 . . ?
C27 C28 H28 118.9 . . ?
C27 C28 C29 122.3(2) . . ?
C29 C28 H28 118.9 . . ?
C28 C29 H29 119.3 . . ?
C30 C29 C28 121.4(2) . . ?
C30 C29 H29 119.3 . . ?
C29 C30 H30 121.3 . . ?
C29 C30 C31 117.4(2) . . ?
C31 C30 H30 121.3 . . ?
C30 C31 C32 120.6(2) . . ?
C30 C31 C33 134.1(2) . . ?
C32 C31 C33 105.3(2) . . ?
N7 C32 C27 131.9(2) . . ?
N7 C32 C31 106.36(19) . . ?
C27 C32 C31 121.7(2) . . ?
N8 C33 C31 110.2(2) . . ?
N8 C33 H33 124.9 . . ?
C31 C33 H33 124.9 . . ?
O5 C34 N7 116.38(19) . . ?
O5 C34 N9 131.6(2) . . ?
N9 C34 N7 112.00(19) . . ?
N9 C35 C36 109.84(18) . . ?
N9 C35 C38 110.48(19) . . ?
N9 C35 C39 109.71(18) . . ?
C38 C35 C36 105.36(19) . . ?
C39 C35 C36 110.61(19) . . ?
C39 C35 C38 110.8(2) . . ?
C35 C36 H36A 107.5 . . ?
C35 C36 H36B 107.5 . . ?
H36A C36 H36B 107.0 . . ?
C37 C36 C35 119.29(19) . . ?
C37 C36 H36A 107.5 . . ?
C37 C36 H36B 107.5 . . ?
O6 C37 C36 110.02(18) . . ?
O6 C37 H37A 109.7 . . ?
O6 C37 H37B 109.7 . . ?
C36 C37 H37A 109.7 . . ?
C36 C37 H37B 109.7 . . ?
H37A C37 H37B 108.2 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C39 H39A 109.5 . . ?
C35 C39 H39B 109.5 . . ?
C35 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C41 C40 H40 122.0 . . ?
C41 C40 C45 115.9(2) . . ?
C45 C40 H40 122.0 . . ?
C40 C41 H41 118.8 . . ?
C40 C41 C42 122.3(2) . . ?
C42 C41 H41 118.8 . . ?
C41 C42 H42 119.2 . . ?
C43 C42 C41 121.6(2) . . ?
C43 C42 H42 119.2 . . ?
C42 C43 H43 121.4 . . ?
C42 C43 C44 117.2(2) . . ?
C44 C43 H43 121.4 . . ?
C43 C44 C45 120.6(2) . . ?
C43 C44 C46 134.0(2) . . ?
C45 C44 C46 105.4(2) . . ?
N10 C45 C40 131.2(2) . . ?
N10 C45 C44 106.48(19) . . ?
C44 C45 C40 122.3(2) . . ?
N11 C46 C44 110.1(2) . . ?
N11 C46 H46 125.0 . . ?
C44 C46 H46 125.0 . . ?
O7 C47 N10 116.82(19) . . ?
O7 C47 N12 131.3(2) . . ?
N12 C47 N10 111.92(18) . . ?
N12 C48 C49 109.36(18) . . ?
N12 C48 C51 108.41(19) . . ?
N12 C48 C52 111.27(19) . . ?
C51 C48 C49 111.6(2) . . ?
C51 C48 C52 110.9(2) . . ?
C52 C48 C49 105.30(19) . . ?
C48 C49 H49A 107.4 . . ?
C48 C49 H49B 107.4 . . ?
H49A C49 H49B 107.0 . . ?
C50 C49 C48 119.5(2) . . ?
C50 C49 H49A 107.4 . . ?
C50 C49 H49B 107.4 . . ?
O8 C50 C49 111.42(19) . . ?
O8 C50 H50A 109.3 . . ?
O8 C50 H50B 109.3 . . ?
C49 C50 H50A 109.3 . . ?
C49 C50 H50B 109.3 . . ?
H50A C50 H50B 108.0 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C52 H52A 109.5 . . ?
C48 C52 H52B 109.5 . . ?
C48 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Cl1 C53 Cl2 113.5(2) . . ?
Cl1 C53 H53A 108.9 . . ?
Cl1 C53 H53B 108.9 . . ?
Cl2 C53 H53A 108.9 . . ?
Cl2 C53 H53B 108.9 . . ?
H53A C53 H53B 107.7 . . ?
Cl7 C56 Cl7 111.6(2) . 2_656 ?
Cl7 C56 H56A 109.3 . . ?
Cl7 C56 H56A 109.3 2_656 . ?
Cl7 C56 H56B 109.3 . . ?
Cl7 C56 H56B 109.3 2_656 . ?
H56A C56 H56B 108.0 . . ?
Cl5 C55 Cl6 110.5(5) . . ?
Cl5 C55 H55A 109.6 . . ?
Cl5 C55 H55B 109.6 . . ?
Cl6 C55 H55A 109.6 . . ?
Cl6 C55 H55B 109.6 . . ?
H55A C55 H55B 108.1 . . ?
C54 Cl4 Cl4 96.5(6) . 2_656 ?
Cl3 C54 H54A 109.5 . . ?
Cl3 C54 H54B 109.5 . . ?
Cl4 C54 Cl3 110.5(8) . . ?
Cl4 C54 H54A 109.5 . . ?
Cl4 C54 H54B 109.5 . . ?
H54A C54 H54B 108.1 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 Pd2 2.9530(3) . ?
Pd1 O2 1.9981(17) . ?
Pd1 O4 2.0502(16) . ?
Pd1 N1 1.995(2) . ?
Pd1 N3 2.0080(19) . ?
Pd2 O2 2.0545(16) . ?
Pd2 O4 2.0037(16) . ?
Pd2 N5 1.995(2) . ?
Pd2 N6 2.0066(19) . ?
O1 C8 1.233(3) . ?
O2 C11 1.426(3) . ?
O3 C21 1.234(3) . ?
O4 C24 1.432(3) . ?
N1 N2 1.371(3) . ?
N1 C7 1.317(3) . ?
N2 C5 1.374(3) . ?
N2 C8 1.446(3) . ?
N3 C8 1.330(3) . ?
N3 C9 1.494(3) . ?
N4 N5 1.368(3) . ?
N4 C19 1.376(3) . ?
N4 C21 1.449(3) . ?
N5 C20 1.318(3) . ?
N6 C21 1.329(3) . ?
N6 C22 1.494(3) . ?
C1 H1 0.9500 . ?
C1 C2 1.371(4) . ?
C1 C6 1.408(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.409(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.376(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.406(4) . ?
C5 C6 1.407(4) . ?
C6 C7 1.418(4) . ?
C7 H7 0.9500 . ?
C9 C10 1.540(3) . ?
C9 C12 1.539(3) . ?
C9 C13 1.547(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.525(3) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14 0.9500 . ?
C14 C15 1.376(4) . ?
C14 C19 1.405(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.406(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.376(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.405(4) . ?
C18 C19 1.407(3) . ?
C18 C20 1.422(3) . ?
C20 H20 0.9500 . ?
C22 C23 1.541(3) . ?
C22 C25 1.531(3) . ?
C22 C26 1.538(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.519(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
Pd3 Pd4 3.0347(3) . ?
Pd3 O6 1.9971(15) . ?
Pd3 O8 2.0495(15) . ?
Pd3 N8 1.9998(19) . ?
Pd3 N9 2.0082(18) . ?
Pd4 O6 2.0522(15) . ?
Pd4 O8 2.0020(16) . ?
Pd4 N11 1.9983(19) . ?
Pd4 N12 2.0106(18) . ?
O5 C34 1.229(3) . ?
O6 C37 1.424(3) . ?
O7 C47 1.233(3) . ?
O8 C50 1.419(3) . ?
N7 N8 1.372(2) . ?
N7 C32 1.378(3) . ?
N7 C34 1.448(3) . ?
N8 C33 1.315(3) . ?
N9 C34 1.328(3) . ?
N9 C35 1.496(3) . ?
N10 N11 1.371(2) . ?
N10 C45 1.378(3) . ?
N10 C47 1.436(3) . ?
N11 C46 1.315(3) . ?
N12 C47 1.333(3) . ?
N12 C48 1.494(3) . ?
C27 H27 0.9500 . ?
C27 C28 1.378(3) . ?
C27 C32 1.403(3) . ?
C28 H28 0.9500 . ?
C28 C29 1.414(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.376(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.410(3) . ?
C31 C32 1.411(3) . ?
C31 C33 1.424(3) . ?
C33 H33 0.9500 . ?
C35 C36 1.541(3) . ?
C35 C38 1.539(3) . ?
C35 C39 1.537(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.523(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40 0.9500 . ?
C40 C41 1.381(3) . ?
C40 C45 1.406(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.410(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.379(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.405(3) . ?
C44 C45 1.405(3) . ?
C44 C46 1.423(3) . ?
C46 H46 0.9500 . ?
C48 C49 1.544(3) . ?
C48 C51 1.526(4) . ?
C48 C52 1.541(3) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.518(3) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
Cl1 C53 1.758(4) . ?
Cl2 C53 1.770(4) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
Cl7 C56 1.760(3) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
Cl5 C55 1.734(10) . ?
Cl6 C55 1.751(9) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
Cl3 C54 1.904(14) . ?
Cl4 Cl4 2.277(6) 2_656 ?
Cl4 C54 1.596(10) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
