#------------------------------------------------------------------------------
#$Date: 2020-11-04 03:01:24 +0200 (Wed, 04 Nov 2020) $
#$Revision: 258692 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/55/94/1559451.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_1559451
loop_
_publ_author_name
'Zhang, Yuxing'
'Jian, Zhongbao'
_publ_section_title
;
 Comprehensive Picture of Functionalized Vinyl Monomers in Chain-Walking
 Polymerization
;
_journal_issue                   20
_journal_name_full               Macromolecules
_journal_page_first              8858
_journal_page_last               8866
_journal_paper_doi               10.1021/acs.macromol.0c01953
_journal_volume                  53
_journal_year                    2020
_chemical_formula_moiety
'C92 H67 N2 O4 Pd, C32 H12 B F22.5, 4(C H Cl3)'
_chemical_formula_sum            'C128 H83 B Cl12 F22.5 N2 O4 Pd'
_chemical_formula_weight         2683.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-04-07
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 114.279(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   18.201(3)
_cell_length_b                   18.852(3)
_cell_length_c                   20.713(3)
_cell_measurement_reflns_used    9726
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      59.0868
_cell_measurement_theta_min      3.3128
_cell_volume                     6478.6(18)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      173.0
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'bruker apex ccd'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_unetI/netI     0.0628
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31034
_diffrn_reflns_point_group_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.973
_diffrn_reflns_theta_full        59.083
_diffrn_reflns_theta_max         59.083
_diffrn_reflns_theta_min         2.728
_exptl_absorpt_coefficient_mu    4.151
_exptl_absorpt_correction_T_max  0.7516
_exptl_absorpt_correction_T_min  0.3839
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1551 before and 0.0830 after correction.
The Ratio of minimum to maximum transmission is 0.5108.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.375
_exptl_crystal_description       block
_exptl_crystal_F_000             2709
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.035
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.091
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.094(10)
_refine_ls_extinction_coef       0.0014(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1607
_refine_ls_number_reflns         16008
_refine_ls_number_restraints     246
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0618
_refine_ls_R_factor_gt           0.0606
_refine_ls_shift/su_max          0.089
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1220P)²+7.0975P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1689
_refine_ls_wR_factor_ref         0.1717
_reflns_Friedel_coverage         0.932
_reflns_Friedel_fraction_full    0.973
_reflns_Friedel_fraction_max     0.973
_reflns_number_gt                15591
_reflns_number_total             16008
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ma0c01953_si_002.cif
_cod_data_source_block           1_sq
_cod_original_cell_volume        6478.4(16)
_cod_original_formula_sum        'C128 H83 B Cl12 F22.50 N2 O4 Pd'
_cod_database_code               1559451
_shelx_shelxl_version_number     2016/6
_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.
;
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.906(10)
 0.094(10)
2. 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
3. Restrained distances
 C107-F1 = C107-F3 = C107-F1' = C107-F3' = C108-F4 = C108-F5 = C108-F6 = C117-F7
 1.34 with sigma of 0.01
 C118-F10 = C137-F20
 1.34 with sigma of 0.01
 C115-C118
 1.48 with sigma of 0.02
4. Uiso/Uaniso restraints and constraints
C107 \\sim F1 \\sim F2 \\sim F3 \\sim F1' \\sim F2' \\sim F3': within 2A with
sigma of 0.01 and sigma for terminal atoms of 0.02
C108 \\sim F4 \\sim F5 \\sim F6: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002
C118 \\sim F10 \\sim F11 \\sim F12: within 2A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C137 \\sim F19 \\sim F20 \\sim F21 \\sim F19' \\sim F20' \\sim F21': within 2A
with sigma of 0.001 and sigma for terminal atoms of 0.002
C117 \\sim F7 \\sim F8 \\sim F9: within 2A with sigma of 0.015 and sigma for
terminal atoms of 0.03
5. Others
 Sof(F1')=Sof(F2')=Sof(F3')=1-FVAR(1)
 Sof(F1)=Sof(F2)=Sof(F3)=FVAR(1)
 Sof(F19')=Sof(F20')=Sof(F21')=1-FVAR(2)
 Sof(F19)=Sof(F20)=Sof(F21)=FVAR(2)
 Fixed Sof: F4(0.5) F5(0.5) F6(0.5)
6.a Ternary CH refined with riding coordinates:
 C0(H0), C00(H00), C000(H000), C3(H3), C4(H4), C24(H24), C25(H25), C38(H38),
 C39(H39), C59(H59), C60(H60), C73(H73), C74(H74), C01(H01)
6.b Secondary CH2 refined with riding coordinates:
 C89(H89A,H89B)
6.c Me refined with riding coordinates:
 C23(H23A,H23B,H23C), C58(H58A,H58B,H58C), C90(H90A,H90B,H90C), C91(H91A,H91B,
 H91C), C92(H92A,H92B,H92C)
6.d Aromatic/amide H refined with riding coordinates:
 C7(H7), C8(H8), C9(H9), C10(H10), C13(H13), C14(H14), C15(H15), C16(H16),
 C28(H28), C29(H29), C30(H30), C31(H31), C34(H34), C35(H35), C36(H36), C37(H37),
  C42(H42), C43(H43), C44(H44), C45(H45), C48(H48), C49(H49), C50(H50),
 C51(H51), C63(H63), C64(H64), C65(H65), C66(H66), C69(H69), C70(H70), C71(H71),
  C72(H72), C77(H77), C78(H78), C79(H79), C80(H80), C83(H83), C84(H84),
 C85(H85), C86(H86), C102(H102), C104(H104), C106(H106), C112(H112), C114(H114),
  C116(H116), C122(H122), C124(H124), C126(H126), C132(H132), C134(H134),
 C136(H136)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd -0.74582(3) 0.15291(3) 0.53617(2) 0.0271(2) Uani 1 1 d . . . . .
O1 O -0.4628(3) 0.4084(3) 0.5723(3) 0.0354(13) Uani 1 1 d . . . . .
O2 O -1.0389(3) -0.0989(3) 0.4471(3) 0.0330(12) Uani 1 1 d . . . . .
O3 O -0.6650(3) 0.1961(3) 0.6252(3) 0.0380(13) Uani 1 1 d . . . . .
O4 O -0.6191(5) 0.1992(5) 0.7423(4) 0.077(3) Uani 1 1 d . . . . .
N1 N -0.7148(4) 0.2107(3) 0.4632(3) 0.0287(14) Uani 1 1 d . . . . .
N2 N -0.8252(3) 0.1136(3) 0.4427(3) 0.0244(13) Uani 1 1 d . . . . .
B1 B -0.7410(6) 0.0469(6) 0.9772(5) 0.039(2) Uani 1 1 d . . . . .
Cl6 Cl -0.4597(2) -0.18959(18) 0.65496(19) 0.0855(9) Uani 1 1 d . . . . .
Cl5 Cl -0.3441(2) -0.0779(2) 0.6809(3) 0.1020(12) Uani 1 1 d . . . . .
Cl3 Cl -1.0089(3) 0.4398(2) 0.7374(2) 0.1070(13) Uani 1 1 d . . . . .
Cl4 Cl -0.4346(3) -0.0915(2) 0.7691(3) 0.1084(13) Uani 1 1 d . . . . .
Cl2 Cl -0.9552(4) 0.5233(4) 0.8619(3) 0.146(2) Uani 1 1 d . . . . .
Cl1 Cl -0.8666(4) 0.5218(4) 0.7776(4) 0.157(2) Uani 1 1 d . . . . .
C0 C -0.9245(9) 0.4723(8) 0.8083(8) 0.090(4) Uani 1 1 d . . . . .
H0 H -0.891903 0.431473 0.836450 0.108 Uiso 1 1 calc R . . . .
C00 C -0.3879(8) -0.1349(7) 0.7232(8) 0.078(3) Uani 1 1 d . . . . .
H00 H -0.344813 -0.166177 0.756914 0.093 Uiso 1 1 calc R . . . .
C000 C -0.1040(19) 0.071(2) 0.8842(18) 0.203(15) Uani 1 1 d . . . . .
H000 H -0.089631 0.083403 0.934897 0.244 Uiso 1 1 calc R . . . .
C1 C -0.7589(5) 0.1959(4) 0.3989(4) 0.0308(17) Uani 1 1 d . . . . .
C2 C -0.8212(4) 0.1412(4) 0.3881(4) 0.0307(17) Uani 1 1 d . . . . .
C3 C -0.7575(5) 0.2222(4) 0.3302(4) 0.0320(17) Uani 1 1 d . . . . .
H3 H -0.715071 0.258708 0.337071 0.038 Uiso 1 1 calc R . . . .
C4 C -0.8701(5) 0.1259(4) 0.3090(4) 0.0337(18) Uani 1 1 d . . . . .
H4 H -0.912897 0.089232 0.300339 0.040 Uiso 1 1 calc R . . . .
C5 C -0.7466(4) 0.1539(5) 0.2945(3) 0.0343(15) Uani 1 1 d . . . . .
C6 C -0.8074(5) 0.1036(4) 0.2823(4) 0.0316(17) Uani 1 1 d . . . . .
C7 C -0.8065(5) 0.0414(5) 0.2478(4) 0.0390(19) Uani 1 1 d . . . . .
H7 H -0.846781 0.006461 0.240146 0.047 Uiso 1 1 calc R . . . .
C8 C -0.7469(6) 0.0302(5) 0.2244(5) 0.049(2) Uani 1 1 d . . . . .
H8 H -0.747453 -0.011844 0.198937 0.059 Uiso 1 1 calc R . . . .
C9 C -0.6859(6) 0.0795(5) 0.2374(5) 0.049(2) Uani 1 1 d . . . . .
H9 H -0.644271 0.070186 0.222053 0.059 Uiso 1 1 calc R . . . .
C10 C -0.6852(5) 0.1424(5) 0.2726(4) 0.0401(19) Uani 1 1 d . . . . .
H10 H -0.643816 0.176510 0.281432 0.048 Uiso 1 1 calc R . . . .
C11 C -0.8432(5) 0.2484(4) 0.2859(4) 0.0378(19) Uani 1 1 d . . . . .
C12 C -0.9038(5) 0.1969(5) 0.2754(4) 0.0354(18) Uani 1 1 d . . . . .
C13 C -0.9839(6) 0.2116(5) 0.2327(5) 0.048(2) Uani 1 1 d . . . . .
H13 H -1.024392 0.176871 0.225426 0.057 Uiso 1 1 calc R . . . .
C14 C -1.0040(7) 0.2774(6) 0.2009(5) 0.056(3) Uani 1 1 d . . . . .
H14 H -1.058493 0.287783 0.170821 0.067 Uiso 1 1 calc R . . . .
C15 C -0.9441(7) 0.3288(6) 0.2131(5) 0.057(3) Uani 1 1 d . . . . .
H15 H -0.958323 0.374554 0.192382 0.068 Uiso 1 1 calc R . . . .
C16 C -0.8634(6) 0.3129(5) 0.2557(5) 0.046(2) Uani 1 1 d . . . . .
H16 H -0.822895 0.347669 0.263293 0.055 Uiso 1 1 calc R . . . .
C17 C -0.6511(4) 0.2623(4) 0.4841(4) 0.0274(16) Uani 1 1 d . . . . .
C18 C -0.5715(5) 0.2408(4) 0.5053(4) 0.0299(16) Uani 1 1 d . . . . .
C19 C -0.5090(4) 0.2898(4) 0.5341(4) 0.0308(17) Uani 1 1 d . . . . .
C20 C -0.5250(4) 0.3595(4) 0.5428(4) 0.0288(16) Uani 1 1 d . . . . .
C21 C -0.6050(4) 0.3807(4) 0.5245(4) 0.0280(16) Uani 1 1 d . . . . .
C22 C -0.6665(4) 0.3323(4) 0.4965(4) 0.0273(16) Uani 1 1 d . . . . .
C23 C -0.4536(6) 0.4490(6) 0.5172(6) 0.056(3) Uani 1 1 d . . . . .
H23A H -0.409720 0.483236 0.538484 0.084 Uiso 1 1 calc R . . . .
H23B H -0.441042 0.416998 0.485868 0.084 Uiso 1 1 calc R . . . .
H23C H -0.503895 0.474329 0.489843 0.084 Uiso 1 1 calc R . . . .
C24 C -0.4256(4) 0.2551(4) 0.5604(5) 0.0365(18) Uani 1 1 d . . . . .
H24 H -0.380533 0.289757 0.582138 0.044 Uiso 1 1 calc R . . . .
C25 C -0.5415(5) 0.1653(4) 0.5063(5) 0.0360(19) Uani 1 1 d . . . . .
H25 H -0.586347 0.130212 0.485342 0.043 Uiso 1 1 calc R . . . .
C26 C -0.4859(5) 0.1678(4) 0.4673(5) 0.037(2) Uani 1 1 d . . . . .
C27 C -0.4232(5) 0.2163(4) 0.4964(5) 0.0377(19) Uani 1 1 d . . . . .
C28 C -0.3653(6) 0.2227(5) 0.4695(6) 0.051(2) Uani 1 1 d . . . . .
H28 H -0.322149 0.255351 0.490026 0.061 Uiso 1 1 calc R . . . .
C29 C -0.3703(7) 0.1821(6) 0.4138(6) 0.058(3) Uani 1 1 d . . . . .
H29 H -0.331287 0.187167 0.394650 0.069 Uiso 1 1 calc R . . . .
C30 C -0.4315(8) 0.1338(5) 0.3849(6) 0.059(3) Uani 1 1 d . . . . .
H30 H -0.433956 0.105225 0.346236 0.071 Uiso 1 1 calc R . . . .
C31 C -0.4906(6) 0.1260(5) 0.4116(5) 0.045(2) Uani 1 1 d . . . . .
H31 H -0.532975 0.092458 0.391539 0.054 Uiso 1 1 calc R . . . .
C32 C -0.4270(5) 0.1990(4) 0.6118(5) 0.041(2) Uani 1 1 d . . . . .
C33 C -0.4887(4) 0.1506(6) 0.5832(4) 0.0381(16) Uani 1 1 d . . . . .
C34 C -0.4988(6) 0.0978(5) 0.6248(6) 0.049(2) Uani 1 1 d . . . . .
H34 H -0.542144 0.065182 0.604675 0.059 Uiso 1 1 calc R . . . .
C35 C -0.4483(7) 0.0918(6) 0.6930(6) 0.062(3) Uani 1 1 d . . . . .
H35 H -0.455966 0.055085 0.721044 0.075 Uiso 1 1 calc R . . . .
C36 C -0.3843(8) 0.1395(7) 0.7232(6) 0.071(3) Uani 1 1 d . . . . .
H36 H -0.347982 0.134542 0.771454 0.085 Uiso 1 1 calc R . . . .
C37 C -0.3738(6) 0.1937(5) 0.6829(5) 0.052(2) Uani 1 1 d . . . . .
H37 H -0.331079 0.226820 0.703281 0.063 Uiso 1 1 calc R . . . .
C38 C -0.7497(5) 0.3623(4) 0.4888(5) 0.0327(18) Uani 1 1 d . . . . .
H38 H -0.794717 0.327351 0.468257 0.039 Uiso 1 1 calc R . . . .
C39 C -0.6317(5) 0.4521(4) 0.5423(4) 0.0313(17) Uani 1 1 d . . . . .
H39 H -0.586408 0.486772 0.562915 0.038 Uiso 1 1 calc R . . . .
C40 C -0.7618(5) 0.4294(4) 0.4438(5) 0.0321(17) Uani 1 1 d . . . . .
C41 C -0.6977(4) 0.4774(4) 0.4739(4) 0.0283(16) Uani 1 1 d . . . . .
C42 C -0.6976(5) 0.5407(4) 0.4381(5) 0.0401(19) Uani 1 1 d . . . . .
H42 H -0.654781 0.573885 0.457565 0.048 Uiso 1 1 calc R . . . .
C43 C -0.7626(5) 0.5534(5) 0.3729(5) 0.0397(19) Uani 1 1 d . . . . .
H43 H -0.763196 0.595463 0.347355 0.048 Uiso 1 1 calc R . . . .
C44 C -0.8248(6) 0.5066(5) 0.3455(5) 0.042(2) Uani 1 1 d . . . . .
H44 H -0.868646 0.517068 0.301757 0.051 Uiso 1 1 calc R . . . .
C45 C -0.8252(5) 0.4431(5) 0.3810(5) 0.038(2) Uani 1 1 d . . . . .
H45 H -0.868668 0.410518 0.361649 0.046 Uiso 1 1 calc R . . . .
C46 C -0.7353(5) 0.3858(5) 0.5623(5) 0.0336(18) Uani 1 1 d . . . . .
C47 C -0.6707(5) 0.4334(4) 0.5924(4) 0.0349(18) Uani 1 1 d . . . . .
C48 C -0.6471(6) 0.4556(5) 0.6617(5) 0.043(2) Uani 1 1 d . . . . .
H48 H -0.603244 0.487608 0.682133 0.052 Uiso 1 1 calc R . . . .
C49 C -0.6877(6) 0.4307(6) 0.7015(5) 0.054(2) Uani 1 1 d . . . . .
H49 H -0.671613 0.446247 0.749022 0.064 Uiso 1 1 calc R . . . .
C50 C -0.7514(6) 0.3835(6) 0.6723(6) 0.056(3) Uani 1 1 d . . . . .
H50 H -0.779228 0.367568 0.699617 0.068 Uiso 1 1 calc R . . . .
C51 C -0.7744(5) 0.3594(5) 0.6038(5) 0.041(2) Uani 1 1 d . . . . .
H51 H -0.816290 0.325373 0.584726 0.049 Uiso 1 1 calc R . . . .
C52 C -0.8827(4) 0.0583(4) 0.4385(4) 0.0257(15) Uani 1 1 d . . . . .
C53 C -0.8600(4) -0.0118(4) 0.4443(4) 0.0272(16) Uani 1 1 d . . . . .
C54 C -0.9131(5) -0.0640(4) 0.4436(4) 0.0310(17) Uani 1 1 d . . . . .
C55 C -0.9889(4) -0.0465(4) 0.4411(4) 0.0283(16) Uani 1 1 d . . . . .
C56 C -1.0121(4) 0.0237(4) 0.4354(4) 0.0318(17) Uani 1 1 d . . . . .
C57 C -0.9591(4) 0.0763(4) 0.4328(4) 0.0294(16) Uani 1 1 d . . . . .
C58 C -1.0234(5) -0.1120(5) 0.5203(5) 0.041(2) Uani 1 1 d . . . . .
H58A H -1.059722 -0.149218 0.522840 0.062 Uiso 1 1 calc R . . . .
H58B H -0.967406 -0.127222 0.546151 0.062 Uiso 1 1 calc R . . . .
H58C H -1.032684 -0.068337 0.541620 0.062 Uiso 1 1 calc R . . . .
C59 C -0.7760(5) -0.0407(4) 0.4588(4) 0.0310(17) Uani 1 1 d . . . . .
H59 H -0.736529 -0.002506 0.461995 0.037 Uiso 1 1 calc R . . . .
C60 C -0.8782(4) -0.1387(4) 0.4518(4) 0.0295(16) Uani 1 1 d . . . . .
H60 H -0.917995 -0.176505 0.448930 0.035 Uiso 1 1 calc R . . . .
C61 C -0.7882(4) -0.0936(4) 0.3995(4) 0.0297(17) Uani 1 1 d . . . . .
C62 C -0.8443(5) -0.1468(4) 0.3955(5) 0.0298(18) Uani 1 1 d . . . . .
C63 C -0.8616(5) -0.1984(5) 0.3451(5) 0.0382(19) Uani 1 1 d . . . . .
H63 H -0.899247 -0.234516 0.342152 0.046 Uiso 1 1 calc R . . . .
C64 C -0.8255(5) -0.1990(5) 0.2984(5) 0.045(2) Uani 1 1 d . . . . .
H64 H -0.839380 -0.234651 0.262966 0.055 Uiso 1 1 calc R . . . .
C65 C -0.7685(5) -0.1474(5) 0.3029(5) 0.042(2) Uani 1 1 d . . . . .
H65 H -0.742716 -0.148414 0.271267 0.050 Uiso 1 1 calc R . . . .
C66 C -0.7497(5) -0.0942(5) 0.3544(4) 0.0360(18) Uani 1 1 d . . . . .
H66 H -0.710841 -0.058864 0.358161 0.043 Uiso 1 1 calc R . . . .
C67 C -0.7493(5) -0.0857(5) 0.5265(5) 0.033(2) Uani 1 1 d . . . . .
C68 C -0.8043(5) -0.1378(4) 0.5230(5) 0.0321(17) Uani 1 1 d . . . . .
C69 C -0.7905(5) -0.1833(5) 0.5786(5) 0.0403(19) Uani 1 1 d . . . . .
H69 H -0.828374 -0.219226 0.575507 0.048 Uiso 1 1 calc R . . . .
C70 C -0.7185(6) -0.1752(5) 0.6405(5) 0.048(2) Uani 1 1 d . . . . .
H70 H -0.707677 -0.205734 0.679907 0.058 Uiso 1 1 calc R . . . .
C71 C -0.6643(6) -0.1232(6) 0.6437(5) 0.047(2) Uani 1 1 d . . . . .
H71 H -0.616063 -0.117908 0.685353 0.056 Uiso 1 1 calc R . . . .
C72 C -0.6794(5) -0.0782(5) 0.5862(4) 0.0357(18) Uani 1 1 d . . . . .
H72 H -0.641426 -0.042607 0.588496 0.043 Uiso 1 1 calc R . . . .
C73 C -1.0891(5) 0.0531(4) 0.4367(5) 0.040(2) Uani 1 1 d . . . . .
H73 H -1.127275 0.015180 0.437150 0.048 Uiso 1 1 calc R . . . .
C74 C -0.9908(4) 0.1510(5) 0.4342(4) 0.0321(15) Uani 1 1 d . . . . .
H74 H -0.952961 0.188830 0.432833 0.039 Uiso 1 1 calc R . . . .
C75 C -1.1260(5) 0.1038(5) 0.3759(5) 0.040(2) Uani 1 1 d . . . . .
C76 C -1.0742(4) 0.1563(6) 0.3728(4) 0.0383(17) Uani 1 1 d . . . . .
C77 C -1.0996(6) 0.2098(5) 0.3232(5) 0.043(2) Uani 1 1 d . . . . .
H77 H -1.063993 0.247121 0.324418 0.052 Uiso 1 1 calc R . . . .
C78 C -1.1785(6) 0.2085(6) 0.2711(6) 0.054(2) Uani 1 1 d . . . . .
H78 H -1.195813 0.243388 0.234822 0.065 Uiso 1 1 calc R . . . .
C79 C -1.2317(5) 0.1559(7) 0.2726(5) 0.060(2) Uani 1 1 d . . . . .
H79 H -1.285746 0.155429 0.237887 0.073 Uiso 1 1 calc R . . . .
C80 C -1.2050(5) 0.1033(5) 0.3258(6) 0.051(2) Uani 1 1 d . . . . .
H80 H -1.241109 0.067619 0.327171 0.061 Uiso 1 1 calc R . . . .
C81 C -1.0586(5) 0.0995(4) 0.5039(5) 0.041(2) Uani 1 1 d . . . . .
C82 C -1.0054(4) 0.1530(6) 0.5019(4) 0.0372(16) Uani 1 1 d . . . . .
C83 C -0.9747(5) 0.1991(4) 0.5565(5) 0.043(2) Uani 1 1 d . . . . .
H83 H -0.941085 0.236759 0.554374 0.052 Uiso 1 1 calc R . . . .
C84 C -0.9916(6) 0.1921(5) 0.6153(5) 0.051(2) Uani 1 1 d . . . . .
H84 H -0.967035 0.222977 0.654553 0.061 Uiso 1 1 calc R . . . .
C85 C -1.0447(6) 0.1397(5) 0.6171(5) 0.052(2) Uani 1 1 d . . . . .
H85 H -1.057204 0.135586 0.657169 0.062 Uiso 1 1 calc R . . . .
C86 C -1.0789(6) 0.0939(5) 0.5609(5) 0.044(2) Uani 1 1 d . . . . .
H86 H -1.116201 0.058804 0.561288 0.053 Uiso 1 1 calc R . . . .
C87 C -0.6687(6) 0.1748(4) 0.6796(4) 0.044(2) Uani 1 1 d . . . . .
C88 C -0.7263(6) 0.1180(5) 0.6811(5) 0.0388(19) Uani 1 1 d . . . . .
C89 C -0.7768(5) 0.0981(5) 0.6048(4) 0.041(2) Uani 1 1 d . . . . .
H89A H -0.834277 0.107119 0.593856 0.050 Uiso 1 1 calc R . . . .
H89B H -0.770493 0.046766 0.598455 0.050 Uiso 1 1 calc R . . . .
C90 C -0.7765(7) 0.1494(10) 0.7184(6) 0.083(4) Uani 1 1 d . . . . .
H90A H -0.814662 0.113707 0.720254 0.125 Uiso 1 1 calc R . . . .
H90B H -0.740587 0.163631 0.766622 0.125 Uiso 1 1 calc R . . . .
H90C H -0.806149 0.190943 0.692004 0.125 Uiso 1 1 calc R . . . .
C91 C -0.6755(8) 0.0552(7) 0.7229(6) 0.075(4) Uani 1 1 d . . . . .
H91A H -0.711218 0.017132 0.724967 0.112 Uiso 1 1 calc R . . . .
H91B H -0.642036 0.037647 0.699463 0.112 Uiso 1 1 calc R . . . .
H91C H -0.640831 0.070519 0.771129 0.112 Uiso 1 1 calc R . . . .
C92 C -0.5613(9) 0.2522(8) 0.7409(7) 0.090(5) Uani 1 1 d . . . . .
H92A H -0.527252 0.267086 0.789410 0.135 Uiso 1 1 calc R . . . .
H92B H -0.527456 0.231660 0.719122 0.135 Uiso 1 1 calc R . . . .
H92C H -0.590307 0.293336 0.713261 0.135 Uiso 1 1 calc R . . . .
C101 C -0.7400(5) -0.0141(5) 1.0345(4) 0.041(2) Uani 1 1 d . . . . .
C102 C -0.6718(6) -0.0411(5) 1.0853(5) 0.049(2) Uani 1 1 d . . . . .
H102 H -0.621144 -0.022200 1.090854 0.059 Uiso 1 1 calc R . . . .
C103 C -0.6739(8) -0.0964(7) 1.1300(7) 0.074(4) Uani 1 1 d . . . . .
C104 C -0.7470(11) -0.1276(6) 1.1190(8) 0.081(4) Uani 1 1 d . . . . .
H104 H -0.749306 -0.166740 1.146938 0.098 Uiso 1 1 calc R . . . .
C105 C -0.8140(9) -0.1015(7) 1.0682(7) 0.074(3) Uani 1 1 d . . . . .
C106 C -0.8114(7) -0.0452(6) 1.0264(6) 0.061(3) Uani 1 1 d . . . . .
H106 H -0.860326 -0.027547 0.991166 0.074 Uiso 1 1 calc R . . . .
C107 C -0.5965(10) -0.1221(11) 1.1874(11) 0.135(6) Uani 1 1 d D U . . .
C108 C -0.8957(10) -0.1301(9) 1.0590(9) 0.130(4) Uani 1 1 d D U . . .
C111 C -0.6571(5) 0.0940(5) 1.0072(4) 0.0406(19) Uani 1 1 d . . . . .
C112 C -0.6225(6) 0.1199(6) 1.0759(5) 0.056(3) Uani 1 1 d . . . . .
H112 H -0.645617 0.106937 1.107734 0.068 Uiso 1 1 calc R . . . .
C113 C -0.5557(8) 0.1638(8) 1.1000(6) 0.074(4) Uani 1 1 d . . . . .
C114 C -0.5187(9) 0.1827(8) 1.0575(6) 0.085(4) Uani 1 1 d . . . . .
H114 H -0.469992 0.209278 1.075041 0.103 Uiso 1 1 calc R . . . .
C115 C -0.5550(9) 0.1617(11) 0.9879(6) 0.102(6) Uani 1 1 d D . . . .
C116 C -0.6203(8) 0.1166(8) 0.9639(6) 0.077(4) Uani 1 1 d . . . . .
H116 H -0.640848 0.100456 0.916236 0.093 Uiso 1 1 calc R . . . .
C117 C -0.5214(9) 0.1845(14) 1.1763(10) 0.166(7) Uani 1 1 d D U . . .
C121 C -0.7527(5) 0.0026(5) 0.9068(4) 0.0373(19) Uani 1 1 d . . . . .
C122 C -0.6898(5) -0.0404(5) 0.9073(4) 0.043(2) Uani 1 1 d . . . . .
H122 H -0.639782 -0.039040 0.947656 0.051 Uiso 1 1 calc R . . . .
C123 C -0.6968(5) -0.0846(5) 0.8520(5) 0.040(2) Uani 1 1 d . . . . .
C124 C -0.7688(5) -0.0888(4) 0.7914(5) 0.0397(19) Uani 1 1 d . . . . .
H124 H -0.774560 -0.119338 0.753205 0.048 Uiso 1 1 calc R . . . .
C125 C -0.8316(5) -0.0462(5) 0.7898(5) 0.0381(18) Uani 1 1 d . . . . .
C126 C -0.8242(5) -0.0033(4) 0.8456(4) 0.0347(18) Uani 1 1 d . . . . .
H126 H -0.869647 0.023564 0.842601 0.042 Uiso 1 1 calc R . . . .
C127 C -0.6279(6) -0.1283(6) 0.8552(5) 0.056(3) Uani 1 1 d . . . . .
C128 C -0.9095(6) -0.0487(5) 0.7225(5) 0.043(2) Uani 1 1 d . . . . .
C131 C -0.8116(5) 0.1066(5) 0.9656(4) 0.045(2) Uani 1 1 d . . . . .
C132 C -0.8410(7) 0.1189(7) 1.0171(5) 0.066(3) Uani 1 1 d . . . . .
H132 H -0.821965 0.090441 1.058629 0.080 Uiso 1 1 calc R . . . .
C133 C -0.8973(8) 0.1717(7) 1.0093(5) 0.082(5) Uani 1 1 d . . . . .
C134 C -0.9245(9) 0.2149(8) 0.9506(6) 0.082(4) Uani 1 1 d . . . . .
H134 H -0.962974 0.251069 0.945067 0.098 Uiso 1 1 calc R . . . .
C135 C -0.8948(7) 0.2045(6) 0.8998(5) 0.062(3) Uani 1 1 d . . . . .
C136 C -0.8396(5) 0.1512(6) 0.9073(4) 0.047(2) Uani 1 1 d . . . . .
H136 H -0.820347 0.144961 0.871384 0.057 Uiso 1 1 calc R . . . .
C137 C -0.9240(18) 0.1844(17) 1.0649(10) 0.192(6) Uani 1 1 d D U . . .
C138 C -0.9275(10) 0.2476(8) 0.8342(7) 0.084(4) Uani 1 1 d . . . . .
F1 F -0.5262(9) -0.1123(12) 1.1839(12) 0.144(6) Uani 0.80(2) 1 d D U P A 1
F2 F -0.5969(9) -0.1703(10) 1.2273(8) 0.139(6) Uani 0.80(2) 1 d . U P A 1
F3 F -0.5707(12) -0.0696(13) 1.2379(11) 0.176(8) Uani 0.80(2) 1 d D U P A 1
F1' F -0.561(3) -0.149(3) 1.146(2) 0.123(9) Uani 0.20(2) 1 d D U P A 2
F2' F -0.612(4) -0.132(6) 1.242(4) 0.154(10) Uani 0.20(2) 1 d . U P A 2
F3' F -0.544(3) -0.068(3) 1.207(4) 0.150(10) Uani 0.20(2) 1 d D U P A 2
F4 F -0.9473(11) -0.1348(12) 0.9925(9) 0.130(4) Uani 0.5 1 d D U P . .
F5 F -0.9331(11) -0.0948(11) 1.0917(11) 0.127(4) Uani 0.5 1 d D U P . .
F6 F -0.8902(10) -0.1937(9) 1.0887(10) 0.129(4) Uani 0.5 1 d D U P . .
F7 F -0.4425(7) 0.1921(11) 1.2060(5) 0.177(6) Uani 1 1 d D U . . .
F8 F -0.5569(8) 0.1830(9) 1.2088(5) 0.193(7) Uani 1 1 d . U . . .
F9 F -0.5023(12) 0.2617(13) 1.1776(8) 0.207(6) Uani 1 1 d . U . . .
F10 F -0.5794(15) 0.2366(13) 0.8874(10) 0.251(9) Uani 1 1 d D U . . .
F12 F -0.5187(7) 0.1442(11) 0.8918(6) 0.163(5) Uani 1 1 d . U . . .
F11 F -0.4615(10) 0.2265(12) 0.9610(6) 0.234(8) Uani 1 1 d . U . . .
F13 F -0.6495(5) -0.1889(5) 0.8199(5) 0.109(3) Uani 1 1 d . . . . .
F14 F -0.5809(5) -0.0954(6) 0.8293(5) 0.112(3) Uani 1 1 d . . . . .
F15 F -0.5773(4) -0.1438(5) 0.9203(3) 0.085(2) Uani 1 1 d . . . . .
F16 F -0.9043(4) -0.0116(4) 0.6706(4) 0.088(2) Uani 1 1 d . . . . .
F17 F -0.9710(4) -0.0214(5) 0.7322(4) 0.090(3) Uani 1 1 d . . . . .
F18 F -0.9303(4) -0.1122(3) 0.6980(3) 0.0753(19) Uani 1 1 d . . . . .
F19 F -0.894(3) 0.144(3) 1.1217(18) 0.192(6) Uani 0.441(16) 1 d . U P B 1
F20 F -0.940(2) 0.2522(17) 1.0752(14) 0.192(6) Uani 0.441(16) 1 d D U P B 1
F21 F -1.005(2) 0.141(3) 1.0397(12) 0.193(6) Uani 0.441(16) 1 d . U P B 1
F19' F -0.878(2) 0.1884(19) 1.1250(13) 0.191(6) Uani 0.559(16) 1 d . U P B 2
F20' F -0.9903(19) 0.219(2) 1.0504(11) 0.192(6) Uani 0.559(16) 1 d . U P B 2
F21' F -0.9524(19) 0.1132(19) 1.0808(12) 0.193(6) Uani 0.559(16) 1 d . U P B 2
F22 F -0.9847(9) 0.2144(7) 0.7803(5) 0.156(5) Uani 1 1 d . . . . .
F23 F -0.8770(8) 0.2620(8) 0.8081(7) 0.157(6) Uani 1 1 d . . . . .
F24 F -0.9667(10) 0.3035(6) 0.8373(6) 0.163(6) Uani 1 1 d . . . . .
Cl9 Cl -0.0290(4) 0.0309(6) 0.8680(5) 0.213(4) Uani 1 1 d . . . . .
Cl8 Cl -0.1481(10) 0.1321(8) 0.8295(9) 0.304(7) Uani 1 1 d . . . . .
Cl7 Cl -0.1950(16) 0.0068(12) 0.8420(16) 0.424(14) Uani 1 1 d . . . . .
C118 C -0.5243(15) 0.1932(15) 0.9367(10) 0.201(8) Uani 1 1 d D U . . .
Cl13 Cl -0.2465(6) 0.2925(5) 2.0502(4) 0.181(3) Uani 1 1 d . . . . .
Cl12 Cl -0.2076(11) 0.1500(7) 2.0815(7) 0.358(11) Uani 1 1 d . . . . .
Cl11 Cl -0.2743(14) 0.1913(7) 1.9369(8) 0.333(10) Uani 1 1 d . . . . .
C01 C -0.222(4) 0.2098(17) 2.0229(15) 0.34(4) Uani 1 1 d . . . . .
H01 H -0.166131 0.218320 2.026049 0.406 Uiso 1 1 calc R . . . .
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'
B B 0.0090 0.0039 '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'
F F 0.0727 0.0534 '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'
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
O3 Pd1 N1 97.9(2) . . ?
O3 Pd1 N2 176.4(3) . . ?
O3 Pd1 C89 82.6(3) . . ?
N2 Pd1 N1 78.5(2) . . ?
C89 Pd1 N1 179.3(3) . . ?
C89 Pd1 N2 101.0(3) . . ?
C20 O1 C23 110.1(6) . . ?
C55 O2 C58 111.4(6) . . ?
C87 O3 Pd1 114.7(5) . . ?
C87 O4 C92 115.2(8) . . ?
C1 N1 Pd1 113.3(5) . . ?
C1 N1 C17 123.2(6) . . ?
C17 N1 Pd1 123.5(5) . . ?
C2 N2 Pd1 114.9(5) . . ?
C2 N2 C52 122.8(6) . . ?
C52 N2 Pd1 122.3(5) . . ?
C101 B1 C111 111.7(7) . . ?
C121 B1 C101 104.3(7) . . ?
C121 B1 C111 112.1(7) . . ?
C121 B1 C131 114.5(7) . . ?
C131 B1 C101 110.9(7) . . ?
C131 B1 C111 103.5(7) . . ?
Cl2 C0 Cl3 109.4(9) . . ?
Cl2 C0 Cl1 110.3(9) . . ?
Cl1 C0 Cl3 110.0(9) . . ?
Cl5 C00 Cl6 106.7(8) . . ?
Cl4 C00 Cl6 110.1(8) . . ?
Cl4 C00 Cl5 114.1(8) . . ?
Cl9 C000 Cl7 104(2) . . ?
Cl8 C000 Cl9 113(2) . . ?
Cl8 C000 Cl7 92.5(18) . . ?
N1 C1 C2 115.2(7) . . ?
N1 C1 C3 131.6(7) . . ?
C2 C1 C3 113.2(6) . . ?
N2 C2 C1 118.1(6) . . ?
N2 C2 C4 130.6(7) . . ?
C1 C2 C4 111.4(6) . . ?
C1 C3 C5 103.4(6) . . ?
C1 C3 C11 105.2(6) . . ?
C5 C3 C11 106.5(6) . . ?
C6 C4 C2 104.3(6) . . ?
C6 C4 C12 107.4(7) . . ?
C12 C4 C2 105.7(6) . . ?
C6 C5 C3 113.9(6) . . ?
C10 C5 C3 124.7(8) . . ?
C10 C5 C6 121.3(8) . . ?
C5 C6 C4 113.8(7) . . ?
C7 C6 C4 126.7(7) . . ?
C7 C6 C5 119.5(7) . . ?
C8 C7 C6 119.6(8) . . ?
C7 C8 C9 120.9(8) . . ?
C8 C9 C10 120.5(8) . . ?
C5 C10 C9 118.1(8) . . ?
C12 C11 C3 114.1(7) . . ?
C16 C11 C3 125.9(8) . . ?
C16 C11 C12 120.0(8) . . ?
C11 C12 C4 113.1(7) . . ?
C13 C12 C4 126.0(8) . . ?
C13 C12 C11 120.6(8) . . ?
C12 C13 C14 119.1(9) . . ?
C13 C14 C15 120.1(10) . . ?
C14 C15 C16 120.1(9) . . ?
C11 C16 C15 120.1(9) . . ?
C18 C17 N1 120.3(7) . . ?
C22 C17 N1 119.9(6) . . ?
C22 C17 C18 118.6(7) . . ?
C17 C18 C25 126.7(7) . . ?
C19 C18 C17 120.2(7) . . ?
C19 C18 C25 112.9(7) . . ?
C18 C19 C24 112.5(7) . . ?
C20 C19 C18 120.7(7) . . ?
C20 C19 C24 126.5(7) . . ?
C19 C20 O1 120.9(6) . . ?
C19 C20 C21 119.2(7) . . ?
C21 C20 O1 119.8(6) . . ?
C20 C21 C39 125.7(7) . . ?
C22 C21 C20 120.0(7) . . ?
C22 C21 C39 113.8(6) . . ?
C17 C22 C38 125.7(7) . . ?
C21 C22 C17 121.0(6) . . ?
C21 C22 C38 113.0(7) . . ?
C19 C24 C27 105.9(6) . . ?
C32 C24 C19 104.5(6) . . ?
C32 C24 C27 106.9(7) . . ?
C18 C25 C26 105.9(6) . . ?
C33 C25 C18 104.8(7) . . ?
C33 C25 C26 106.8(6) . . ?
C27 C26 C25 113.2(7) . . ?
C31 C26 C25 126.8(8) . . ?
C31 C26 C27 120.0(8) . . ?
C26 C27 C24 112.2(7) . . ?
C28 C27 C24 127.3(8) . . ?
C28 C27 C26 120.4(9) . . ?
C29 C28 C27 119.8(10) . . ?
C28 C29 C30 120.4(9) . . ?
C29 C30 C31 120.9(10) . . ?
C26 C31 C30 118.5(9) . . ?
C33 C32 C24 114.1(8) . . ?
C33 C32 C37 119.7(9) . . ?
C37 C32 C24 126.1(8) . . ?
C32 C33 C25 112.6(8) . . ?
C34 C33 C25 126.9(8) . . ?
C34 C33 C32 120.4(8) . . ?
C35 C34 C33 120.7(10) . . ?
C34 C35 C36 120.2(10) . . ?
C37 C36 C35 120.1(10) . . ?
C36 C37 C32 118.8(10) . . ?
C40 C38 C22 104.6(6) . . ?
C46 C38 C22 104.3(7) . . ?
C46 C38 C40 107.1(7) . . ?
C41 C39 C21 105.2(6) . . ?
C41 C39 C47 107.3(6) . . ?
C47 C39 C21 104.2(6) . . ?
C41 C40 C38 112.1(7) . . ?
C45 C40 C38 126.3(8) . . ?
C45 C40 C41 121.6(8) . . ?
C40 C41 C39 114.1(7) . . ?
C40 C41 C42 119.7(7) . . ?
C42 C41 C39 126.1(7) . . ?
C41 C42 C43 118.0(8) . . ?
C44 C43 C42 121.2(8) . . ?
C43 C44 C45 121.1(8) . . ?
C40 C45 C44 118.4(8) . . ?
C47 C46 C38 113.7(7) . . ?
C47 C46 C51 119.6(9) . . ?
C51 C46 C38 126.3(8) . . ?
C46 C47 C39 112.7(7) . . ?
C48 C47 C39 127.3(8) . . ?
C48 C47 C46 120.0(8) . . ?
C47 C48 C49 119.9(9) . . ?
C48 C49 C50 120.5(9) . . ?
C51 C50 C49 120.3(9) . . ?
C50 C51 C46 119.6(9) . . ?
C53 C52 N2 120.1(6) . . ?
C57 C52 N2 120.1(6) . . ?
C57 C52 C53 119.7(7) . . ?
C52 C53 C59 126.8(7) . . ?
C54 C53 C52 120.3(7) . . ?
C54 C53 C59 112.7(7) . . ?
C53 C54 C55 120.5(7) . . ?
C53 C54 C60 113.7(6) . . ?
C55 C54 C60 125.6(7) . . ?
C54 C55 O2 120.2(7) . . ?
C56 C55 O2 120.2(7) . . ?
C56 C55 C54 119.5(7) . . ?
C55 C56 C57 119.5(7) . . ?
C55 C56 C73 126.9(7) . . ?
C57 C56 C73 113.4(7) . . ?
C52 C57 C56 120.3(7) . . ?
C52 C57 C74 126.6(7) . . ?
C56 C57 C74 112.5(6) . . ?
C53 C59 C61 105.7(6) . . ?
C67 C59 C53 106.9(6) . . ?
C67 C59 C61 105.2(7) . . ?
C54 C60 C62 106.6(6) . . ?
C54 C60 C68 104.8(6) . . ?
C62 C60 C68 105.3(6) . . ?
C62 C61 C59 112.0(7) . . ?
C66 C61 C59 127.2(7) . . ?
C66 C61 C62 120.8(7) . . ?
C61 C62 C60 113.1(7) . . ?
C63 C62 C60 127.9(7) . . ?
C63 C62 C61 118.9(8) . . ?
C62 C63 C64 121.2(8) . . ?
C63 C64 C65 120.3(8) . . ?
C66 C65 C64 119.5(8) . . ?
C61 C66 C65 119.2(8) . . ?
C68 C67 C59 113.2(7) . . ?
C72 C67 C59 126.6(8) . . ?
C72 C67 C68 120.3(8) . . ?
C67 C68 C60 112.9(7) . . ?
C69 C68 C60 125.7(7) . . ?
C69 C68 C67 121.4(8) . . ?
C68 C69 C70 118.3(8) . . ?
C71 C70 C69 119.9(9) . . ?
C70 C71 C72 120.6(9) . . ?
C67 C72 C71 119.5(8) . . ?
C56 C73 C81 103.4(7) . . ?
C75 C73 C56 108.4(7) . . ?
C75 C73 C81 105.5(7) . . ?
C57 C74 C82 104.5(7) . . ?
C76 C74 C57 107.3(7) . . ?
C76 C74 C82 105.8(5) . . ?
C76 C75 C73 114.5(7) . . ?
C76 C75 C80 119.1(9) . . ?
C80 C75 C73 126.4(8) . . ?
C75 C76 C74 112.1(8) . . ?
C77 C76 C74 125.5(9) . . ?
C77 C76 C75 122.1(7) . . ?
C76 C77 C78 119.1(9) . . ?
C77 C78 C79 119.9(9) . . ?
C78 C79 C80 119.7(9) . . ?
C75 C80 C79 120.0(9) . . ?
C82 C81 C73 112.0(7) . . ?
C86 C81 C73 127.3(8) . . ?
C86 C81 C82 120.7(8) . . ?
C81 C82 C74 112.9(8) . . ?
C83 C82 C74 128.0(9) . . ?
C83 C82 C81 119.1(8) . . ?
C82 C83 C84 120.8(9) . . ?
C83 C84 C85 120.1(9) . . ?
C86 C85 C84 120.0(8) . . ?
C85 C86 C81 119.2(8) . . ?
O3 C87 O4 121.0(8) . . ?
O3 C87 C88 123.7(7) . . ?
O4 C87 C88 115.3(8) . . ?
C87 C88 C89 106.4(7) . . ?
C87 C88 C90 107.4(9) . . ?
C87 C88 C91 107.3(8) . . ?
C89 C88 C90 112.9(8) . . ?
C89 C88 C91 111.4(8) . . ?
C91 C88 C90 111.0(10) . . ?
C88 C89 Pd1 112.6(6) . . ?
C102 C101 B1 123.8(8) . . ?
C102 C101 C106 117.1(10) . . ?
C106 C101 B1 118.8(8) . . ?
C101 C102 C103 121.7(11) . . ?
C102 C103 C107 119.4(13) . . ?
C104 C103 C102 119.4(12) . . ?
C104 C103 C107 121.2(13) . . ?
C105 C104 C103 118.6(11) . . ?
C104 C105 C106 121.3(13) . . ?
C104 C105 C108 119.9(13) . . ?
C106 C105 C108 118.6(14) . . ?
C105 C106 C101 121.8(12) . . ?
F1 C107 C103 121.6(14) . . ?
F1 C107 F3 84.6(19) . . ?
F2 C107 C103 120.6(16) . . ?
F2 C107 F1 114.3(15) . . ?
F2 C107 F3 97(2) . . ?
F3 C107 C103 106.5(14) . . ?
F1' C107 C103 99(2) . . ?
F2' C107 C103 106(3) . . ?
F2' C107 F1' 146(5) . . ?
F2' C107 F3' 103(6) . . ?
F3' C107 C103 108(3) . . ?
F3' C107 F1' 91(5) . . ?
F4 C108 C105 113.4(13) . . ?
F4 C108 F5 105.9(19) . . ?
F4 C108 F6 108.0(16) . . ?
F5 C108 C105 116.2(13) . . ?
F5 C108 F6 100.0(17) . . ?
F6 C108 C105 112.3(14) . . ?
C112 C111 B1 122.5(8) . . ?
C112 C111 C116 114.7(9) . . ?
C116 C111 B1 122.5(8) . . ?
C111 C112 C113 123.0(9) . . ?
C112 C113 C117 117.6(10) . . ?
C114 C113 C112 121.3(10) . . ?
C114 C113 C117 121.0(11) . . ?
C113 C114 C115 116.9(11) . . ?
C114 C115 C118 117.8(13) . . ?
C116 C115 C114 121.9(10) . . ?
C116 C115 C118 120.2(13) . . ?
C115 C116 C111 122.0(10) . . ?
F7 C117 C113 115.1(14) . . ?
F7 C117 F9 71.6(12) . . ?
F8 C117 C113 122.8(11) . . ?
F8 C117 F7 121.0(17) . . ?
F8 C117 F9 102(2) . . ?
F9 C117 C113 105.5(17) . . ?
C122 C121 B1 119.3(7) . . ?
C122 C121 C126 114.4(8) . . ?
C126 C121 B1 126.0(7) . . ?
C123 C122 C121 123.3(8) . . ?
C122 C123 C124 120.8(8) . . ?
C122 C123 C127 120.9(8) . . ?
C124 C123 C127 118.3(8) . . ?
C125 C124 C123 116.8(8) . . ?
C124 C125 C128 116.8(8) . . ?
C126 C125 C124 121.8(8) . . ?
C126 C125 C128 121.4(8) . . ?
C125 C126 C121 123.0(8) . . ?
F13 C127 C123 113.7(9) . . ?
F13 C127 F14 105.8(10) . . ?
F13 C127 F15 107.4(9) . . ?
F14 C127 C123 113.2(9) . . ?
F15 C127 C123 113.1(8) . . ?
F15 C127 F14 102.7(9) . . ?
F16 C128 C125 112.2(8) . . ?
F17 C128 C125 112.1(7) . . ?
F17 C128 F16 105.4(8) . . ?
F18 C128 C125 113.5(7) . . ?
F18 C128 F16 106.2(8) . . ?
F18 C128 F17 106.8(8) . . ?
C132 C131 B1 121.6(8) . . ?
C136 C131 B1 121.7(8) . . ?
C136 C131 C132 116.5(8) . . ?
C133 C132 C131 121.8(10) . . ?
C132 C133 C137 120.0(12) . . ?
C134 C133 C132 120.5(10) . . ?
C134 C133 C137 119.4(12) . . ?
C133 C134 C135 118.6(10) . . ?
C134 C135 C138 119.1(10) . . ?
C136 C135 C134 120.8(10) . . ?
C136 C135 C138 119.9(10) . . ?
C135 C136 C131 121.8(8) . . ?
F19 C137 C133 117.4(19) . . ?
F19 C137 F20 117(3) . . ?
F19 C137 F21 89(4) . . ?
F20 C137 C133 116(2) . . ?
F20 C137 F21 109(3) . . ?
F21 C137 C133 103(2) . . ?
F19' C137 C133 122(3) . . ?
F19' C137 F20' 113(2) . . ?
F19' C137 F21' 89(3) . . ?
F20' C137 C133 119.0(17) . . ?
F20' C137 F21' 98(3) . . ?
F21' C137 C133 106(2) . . ?
F22 C138 C135 113.1(13) . . ?
F23 C138 C135 114.8(13) . . ?
F23 C138 F22 101.4(13) . . ?
F24 C138 C135 115.0(11) . . ?
F24 C138 F22 99.7(14) . . ?
F24 C138 F23 111.0(14) . . ?
C117 F7 F9 59.2(13) . . ?
C117 F9 F7 49.2(10) . . ?
F10 C118 C115 113.0(18) . . ?
F12 C118 C115 111.7(19) . . ?
F12 C118 F10 97.7(17) . . ?
F11 C118 C115 118.0(16) . . ?
F11 C118 F10 106(2) . . ?
F11 C118 F12 108(2) . . ?
Cl12 C01 Cl13 111(3) . . ?
Cl12 C01 Cl11 120(2) . . ?
Cl11 C01 Cl13 114(3) . . ?
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 O3 1.998(5) . ?
Pd1 N1 2.120(6) . ?
Pd1 N2 2.021(6) . ?
Pd1 C89 2.016(9) . ?
O1 C20 1.391(9) . ?
O1 C23 1.438(12) . ?
O2 C55 1.383(9) . ?
O2 C58 1.445(10) . ?
O3 C87 1.224(11) . ?
O4 C87 1.322(11) . ?
O4 C92 1.459(14) . ?
N1 C1 1.271(10) . ?
N1 C17 1.437(9) . ?
N2 C2 1.274(10) . ?
N2 C52 1.454(9) . ?
B1 C101 1.649(14) . ?
B1 C111 1.650(13) . ?
B1 C121 1.617(13) . ?
B1 C131 1.649(13) . ?
Cl6 C00 1.802(14) . ?
Cl5 C00 1.771(14) . ?
Cl3 C0 1.742(15) . ?
Cl4 C00 1.720(15) . ?
Cl2 C0 1.726(18) . ?
Cl1 C0 1.715(16) . ?
C000 Cl9 1.71(4) . ?
C000 Cl8 1.58(4) . ?
C000 Cl7 1.95(4) . ?
C1 C2 1.480(11) . ?
C1 C3 1.517(11) . ?
C2 C4 1.536(11) . ?
C3 C5 1.538(12) . ?
C3 C11 1.530(12) . ?
C4 C6 1.518(12) . ?
C4 C12 1.518(12) . ?
C5 C6 1.399(12) . ?
C5 C10 1.385(11) . ?
C6 C7 1.377(12) . ?
C7 C8 1.374(13) . ?
C8 C9 1.385(14) . ?
C9 C10 1.390(13) . ?
C11 C12 1.417(12) . ?
C11 C16 1.348(13) . ?
C12 C13 1.388(13) . ?
C13 C14 1.381(15) . ?
C14 C15 1.403(16) . ?
C15 C16 1.399(15) . ?
C17 C18 1.391(11) . ?
C17 C22 1.396(11) . ?
C18 C19 1.394(11) . ?
C18 C25 1.522(11) . ?
C19 C20 1.373(11) . ?
C19 C24 1.533(11) . ?
C20 C21 1.404(11) . ?
C21 C22 1.374(11) . ?
C21 C39 1.525(11) . ?
C22 C38 1.560(10) . ?
C24 C27 1.531(13) . ?
C24 C32 1.507(13) . ?
C25 C26 1.534(11) . ?
C25 C33 1.510(12) . ?
C26 C27 1.392(12) . ?
C26 C31 1.369(13) . ?
C27 C28 1.385(12) . ?
C28 C29 1.356(16) . ?
C29 C30 1.370(16) . ?
C30 C31 1.407(15) . ?
C32 C33 1.377(13) . ?
C32 C37 1.394(14) . ?
C33 C34 1.377(14) . ?
C34 C35 1.336(15) . ?
C35 C36 1.399(17) . ?
C36 C37 1.382(16) . ?
C38 C40 1.532(12) . ?
C38 C46 1.502(13) . ?
C39 C41 1.509(11) . ?
C39 C47 1.521(12) . ?
C40 C41 1.404(11) . ?
C40 C45 1.362(13) . ?
C41 C42 1.406(12) . ?
C42 C43 1.403(12) . ?
C43 C44 1.362(13) . ?
C44 C45 1.408(14) . ?
C46 C47 1.406(12) . ?
C46 C51 1.412(13) . ?
C47 C48 1.382(13) . ?
C48 C49 1.397(15) . ?
C49 C50 1.388(16) . ?
C50 C51 1.380(14) . ?
C52 C53 1.375(11) . ?
C52 C57 1.390(11) . ?
C53 C54 1.375(11) . ?
C53 C59 1.533(12) . ?
C54 C55 1.399(11) . ?
C54 C60 1.525(11) . ?
C55 C56 1.378(12) . ?
C56 C57 1.400(11) . ?
C56 C73 1.518(11) . ?
C57 C74 1.525(12) . ?
C59 C61 1.525(11) . ?
C59 C67 1.536(12) . ?
C60 C62 1.533(11) . ?
C60 C68 1.534(12) . ?
C61 C62 1.411(11) . ?
C61 C66 1.380(12) . ?
C62 C63 1.366(12) . ?
C63 C64 1.373(13) . ?
C64 C65 1.398(14) . ?
C65 C66 1.400(13) . ?
C67 C68 1.383(12) . ?
C67 C72 1.370(12) . ?
C68 C69 1.374(12) . ?
C69 C70 1.417(14) . ?
C70 C71 1.373(15) . ?
C71 C72 1.394(14) . ?
C73 C75 1.502(13) . ?
C73 C81 1.543(13) . ?
C74 C76 1.532(10) . ?
C74 C82 1.531(10) . ?
C75 C76 1.386(13) . ?
C75 C80 1.384(13) . ?
C76 C77 1.377(13) . ?
C77 C78 1.396(14) . ?
C78 C79 1.396(17) . ?
C79 C80 1.411(16) . ?
C81 C82 1.411(14) . ?
C81 C86 1.378(13) . ?
C82 C83 1.352(14) . ?
C83 C84 1.380(14) . ?
C84 C85 1.392(14) . ?
C85 C86 1.376(14) . ?
C87 C88 1.507(12) . ?
C88 C89 1.513(12) . ?
C88 C90 1.536(14) . ?
C88 C91 1.533(16) . ?
C101 C102 1.355(13) . ?
C101 C106 1.370(14) . ?
C102 C103 1.404(15) . ?
C103 C104 1.39(2) . ?
C103 C107 1.50(2) . ?
C104 C105 1.34(2) . ?
C105 C106 1.383(17) . ?
C105 C108 1.517(19) . ?
C107 F1 1.324(12) . ?
C107 F2 1.23(2) . ?
C107 F3 1.375(13) . ?
C107 F1' 1.356(14) . ?
C107 F2' 1.28(8) . ?
C107 F3' 1.341(14) . ?
C108 F4 1.314(13) . ?
C108 F5 1.320(13) . ?
C108 F6 1.333(13) . ?
C111 C112 1.385(14) . ?
C111 C116 1.390(15) . ?
C112 C113 1.383(15) . ?
C113 C114 1.358(16) . ?
C113 C117 1.49(2) . ?
C114 C115 1.375(17) . ?
C115 C116 1.378(17) . ?
C115 C118 1.508(18) . ?
C117 F7 1.317(12) . ?
C117 F8 1.109(18) . ?
C117 F9 1.49(3) . ?
C121 C122 1.400(13) . ?
C121 C126 1.399(12) . ?
C122 C123 1.378(13) . ?
C123 C124 1.396(13) . ?
C123 C127 1.478(13) . ?
C124 C125 1.386(12) . ?
C125 C126 1.371(12) . ?
C125 C128 1.526(12) . ?
C127 F13 1.325(14) . ?
C127 F14 1.336(15) . ?
C127 F15 1.315(12) . ?
C128 F16 1.319(12) . ?
C128 F17 1.320(12) . ?
C128 F18 1.295(11) . ?
C131 C132 1.395(14) . ?
C131 C136 1.386(13) . ?
C132 C133 1.390(15) . ?
C133 C134 1.376(17) . ?
C133 C137 1.44(2) . ?
C134 C135 1.379(17) . ?
C135 C136 1.385(15) . ?
C135 C138 1.483(17) . ?
C137 F19 1.32(4) . ?
C137 F20 1.345(14) . ?
C137 F21 1.57(6) . ?
C137 F19' 1.18(4) . ?
C137 F20' 1.30(3) . ?
C137 F21' 1.52(5) . ?
C138 F22 1.33(2) . ?
C138 F23 1.272(18) . ?
C138 F24 1.290(15) . ?
F7 F9 1.65(3) . ?
F10 C118 1.369(14) . ?
F12 C118 1.34(3) . ?
F11 C118 1.22(2) . ?
Cl13 C01 1.78(5) . ?
Cl12 C01 1.60(3) . ?
Cl11 C01 1.68(3) . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.906(10)
2 0.094(10)
