# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_lpd2_0m
_database_code_depnum_ccdc_archive 'CCDC 2266073'
loop_
_audit_author_name
_audit_author_address
'Chen min'
;University of Science and Technology of China
China
;
_audit_update_record             
;
2023-05-29 deposited with the CCDC.	2023-11-29 downloaded from the CCDC.
;
_audit_creation_date             2023-05-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2019/2
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H44 Cl N2 Pd'
_chemical_formula_sum            'C47 H44 Cl N2 Pd'
_chemical_formula_weight         778.69
_chemical_melting_point          ?
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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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'

_cell_length_a                   19.1884(5)
_cell_length_b                   10.6212(3)
_cell_length_c                   20.1144(5)
_cell_angle_alpha                90
_cell_angle_beta                 107.6140(10)
_cell_angle_gamma                90
_cell_volume                     3907.20(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9491
_cell_measurement_temperature    170
_cell_measurement_theta_max      26.354
_cell_measurement_theta_min      2.600
_shelx_estimated_absorpt_T_max   0.977
_shelx_estimated_absorpt_T_min   0.939
_exptl_absorpt_coefficient_mu    0.578
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5184
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1367 before and 0.0656 after correction.
The Ratio of minimum to maximum transmission is 0.6955.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1612
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0602
_diffrn_reflns_av_unetI/netI     0.0478
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            37208
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.413
_diffrn_reflns_theta_min         2.125
_diffrn_ambient_temperature      170
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7087
_reflns_number_total             7963
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/2 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.271
_refine_diff_density_min         -0.886
_refine_diff_density_rms         0.097
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         7963
_refine_ls_number_restraints     485
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0596
_refine_ls_restrained_S_all      1.104
_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)+(0.0890P)²+8.9186P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1702
_refine_ls_wR_factor_ref         0.1758
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H48A,H48B} of C48, {H46A,H46B} of C46
 At 1.5 times of:
  All C(H,H,H) groups, {H39A,H39B} of C39
2. Restrained distances
 Pd1-C50 = Pd1-C51
 2.1 with sigma of 0.02
 Pd1-Cl1 \\sim Pd1-Cl00
 with sigma of 0.02
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
All non-hydrogen atoms have similar U: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01 within 2A
Uanis(C51) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5. Others
 Fixed Sof: Cl00(0.5) Cl1(0.5) C51(0.5) H51A(0.5) H51B(0.5) H51C(0.5) C50(0.5)
 H50A(0.5) H50B(0.5) H50C(0.5)
6.a Ternary CH refined with riding coordinates:
 C21(H21), C1(H1)
6.b Secondary CH2 refined with riding coordinates:
 C46(H46A,H46B)
6.c Aromatic/amide H refined with riding coordinates:
 C15(H15), C18(H18), C7(H7), C3(H3), C9(H9), C11(H11), C23(H23), C27(H27),
 C10(H10), C6(H6), C29(H29), C25(H25), C26(H26), C24(H24), C5(H5), C4(H4),
 C13(H13), C38(H38), C12(H12), C30(H30), C31(H31), C41(H41), C32(H32), C44(H44),
  C43(H43), C42(H42), C47(H47)
6.d X=CH2 refined with riding coordinates:
 C48(H48A,H48B)
6.e Idealised Me refined as rotating group:
 C35(H35A,H35B,H35C), C17(H17A,H17B,H17C), C51(H51A,H51B,H51C), C50(H50A,H50B,
 H50C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.66238(2) 0.58549(3) 0.63486(2) 0.03568(14) Uani 1 1 d D U . . .
Cl00 Cl 0.73587(16) 0.4298(3) 0.69323(16) 0.0391(7) Uani 0.5 1 d D U P A 1
N1 N 0.74009(16) 0.6848(3) 0.59876(15) 0.0285(6) Uani 1 1 d . U . . .
N2 N 0.60415(19) 0.7398(4) 0.5869(2) 0.0471(8) Uani 1 1 d . U . . .
C22 C 0.7799(2) 0.4050(4) 0.4626(2) 0.0354(7) Uani 1 1 d . U . . .
C15 C 0.94176(19) 0.6604(4) 0.66344(19) 0.0288(7) Uani 1 1 d . U . . .
H15 H 0.981008 0.682417 0.703449 0.035 Uiso 1 1 calc R U . . .
C19 C 0.81366(18) 0.6486(4) 0.60387(18) 0.0270(6) Uani 1 1 d . U . . .
Cl1 Cl 0.5783(3) 0.4846(5) 0.6645(4) 0.1007(16) Uani 0.5 1 d D U P A 2
C14 C 0.87054(18) 0.6804(4) 0.66391(18) 0.0277(6) Uani 1 1 d . U . . .
C16 C 0.9573(2) 0.6088(4) 0.6056(2) 0.0310(7) Uani 1 1 d . U . . .
C34 C 0.71643(19) 0.7911(4) 0.56875(19) 0.0312(7) Uani 1 1 d . U . . .
C2 C 0.8446(2) 0.8821(4) 0.71613(19) 0.0338(7) Uani 1 1 d . U . . .
C20 C 0.8267(2) 0.5822(4) 0.54919(19) 0.0292(7) Uani 1 1 d . U . . .
C21 C 0.7624(2) 0.5325(4) 0.49025(19) 0.0316(7) Uani 1 1 d . U . . .
H21 H 0.723136 0.514276 0.512143 0.038 Uiso 1 1 calc R U . . .
C8 C 0.9054(2) 0.6973(4) 0.79518(19) 0.0331(7) Uani 1 1 d . U . . .
C1 C 0.85277(19) 0.7406(4) 0.72542(18) 0.0305(7) Uani 1 1 d . U . . .
H1 H 0.803466 0.708122 0.724133 0.037 Uiso 1 1 calc R U . . .
C18 C 0.8993(2) 0.5657(4) 0.5503(2) 0.0318(7) Uani 1 1 d . U . . .
H18 H 0.909312 0.524064 0.512418 0.038 Uiso 1 1 calc R U . . .
C7 C 0.8971(2) 0.9551(4) 0.6987(2) 0.0365(7) Uani 1 1 d . U . . .
H7 H 0.939814 0.915883 0.693976 0.044 Uiso 1 1 calc R U . . .
C37 C 0.6384(2) 0.8203(4) 0.5615(2) 0.0419(8) Uani 1 1 d . U . . .
C28 C 0.7301(2) 0.6300(4) 0.4344(2) 0.0367(7) Uani 1 1 d . U . . .
C3 C 0.7824(2) 0.9422(4) 0.7225(2) 0.0394(8) Uani 1 1 d . U . . .
H3 H 0.746277 0.895109 0.735176 0.047 Uiso 1 1 calc R U . . .
C9 C 0.9078(2) 0.5707(4) 0.8128(2) 0.0412(8) Uani 1 1 d . U . . .
H9 H 0.878907 0.512204 0.780249 0.049 Uiso 1 1 calc R U . . .
C11 C 0.9937(3) 0.6138(5) 0.9248(2) 0.0520(10) Uani 1 1 d . U . . .
H11 H 1.022935 0.585628 0.969303 0.062 Uiso 1 1 calc R U . . .
C23 C 0.8061(2) 0.3076(4) 0.5102(2) 0.0445(9) Uani 1 1 d . U . . .
H23 H 0.815312 0.322950 0.558678 0.053 Uiso 1 1 calc R U . . .
C27 C 0.7676(2) 0.3806(4) 0.3925(2) 0.0416(8) Uani 1 1 d . U . . .
H27 H 0.750860 0.445912 0.359252 0.050 Uiso 1 1 calc R U . . .
C10 C 0.9515(2) 0.5281(5) 0.8770(2) 0.0499(10) Uani 1 1 d . U . . .
H10 H 0.952726 0.441120 0.888254 0.060 Uiso 1 1 calc R U . . .
C6 C 0.8879(3) 1.0832(4) 0.6883(2) 0.0430(9) Uani 1 1 d . U . . .
H6 H 0.924570 1.131518 0.677333 0.052 Uiso 1 1 calc R U . . .
C35 C 0.7594(2) 0.8841(4) 0.5418(2) 0.0356(8) Uani 1 1 d . U . . .
H35A H 0.762624 0.963517 0.567448 0.053 Uiso 1 1 calc R U . . .
H35B H 0.735165 0.898956 0.492108 0.053 Uiso 1 1 calc R U . . .
H35C H 0.808716 0.851168 0.548283 0.053 Uiso 1 1 calc R U . . .
C29 C 0.7740(3) 0.7020(4) 0.4046(2) 0.0421(8) Uani 1 1 d . U . . .
H29 H 0.825013 0.685962 0.417131 0.051 Uiso 1 1 calc R U . . .
C25 C 0.8043(2) 0.1655(5) 0.4174(3) 0.0491(9) Uani 1 1 d . U . . .
H25 H 0.811441 0.083570 0.401643 0.059 Uiso 1 1 calc R U . . .
C17 C 1.0351(2) 0.6031(4) 0.6029(2) 0.0388(9) Uani 1 1 d . U . . .
H17A H 1.044665 0.675710 0.576918 0.058 Uiso 1 1 calc R U . . .
H17B H 1.042286 0.525233 0.579663 0.058 Uiso 1 1 calc R U . . .
H17C H 1.068883 0.604587 0.650503 0.058 Uiso 1 1 calc R U . . .
C26 C 0.7797(3) 0.2606(5) 0.3707(3) 0.0498(9) Uani 1 1 d . U . . .
H26 H 0.770788 0.244633 0.322316 0.060 Uiso 1 1 calc R U . . .
C24 C 0.8186(3) 0.1893(5) 0.4880(3) 0.0504(10) Uani 1 1 d . U . . .
H24 H 0.837124 0.124212 0.520994 0.061 Uiso 1 1 calc R U . . .
C5 C 0.8258(3) 1.1412(5) 0.6938(2) 0.0493(9) Uani 1 1 d . U . . .
H5 H 0.819369 1.229321 0.686373 0.059 Uiso 1 1 calc R U . . .
C4 C 0.7729(3) 1.0703(5) 0.7104(2) 0.0484(9) Uani 1 1 d . U . . .
H4 H 0.729642 1.109994 0.713410 0.058 Uiso 1 1 calc R U . . .
C13 C 0.9491(2) 0.7805(5) 0.8427(2) 0.0420(9) Uani 1 1 d . U . . .
H13 H 0.949311 0.867089 0.831029 0.050 Uiso 1 1 calc R U . . .
C38 C 0.6557(2) 0.6546(5) 0.4141(2) 0.0511(10) Uani 1 1 d . U . . .
H38 H 0.624796 0.605824 0.433062 0.061 Uiso 1 1 calc R U . . .
C12 C 0.9929(3) 0.7386(5) 0.9077(2) 0.0506(10) Uani 1 1 d . U . . .
H12 H 1.022319 0.796818 0.940103 0.061 Uiso 1 1 calc R U . . .
C30 C 0.7435(3) 0.7969(5) 0.3568(2) 0.0543(10) Uani 1 1 d . U . . .
H30 H 0.773992 0.844963 0.336926 0.065 Uiso 1 1 calc R U . . .
C39 C 0.6065(3) 0.9396(6) 0.5242(4) 0.0648(15) Uani 1 1 d . U . . .
H39A H 0.592(4) 0.929(7) 0.470(4) 0.097 Uiso 1 1 d . U . . .
H39B H 0.565(4) 0.962(8) 0.539(4) 0.097 Uiso 1 1 d . U . . .
C31 C 0.6704(3) 0.8212(6) 0.3383(3) 0.0650(12) Uani 1 1 d . U . . .
H31 H 0.650107 0.886972 0.306235 0.078 Uiso 1 1 calc R U . . .
C41 C 0.4751(3) 0.7020(6) 0.5184(4) 0.0757(13) Uani 1 1 d . U . . .
H41 H 0.490933 0.654807 0.485538 0.091 Uiso 1 1 calc R U . . .
C32 C 0.6257(3) 0.7493(6) 0.3665(3) 0.0664(12) Uani 1 1 d . U . . .
H32 H 0.574571 0.765035 0.353261 0.080 Uiso 1 1 calc R U . . .
C40 C 0.5272(3) 0.7578(6) 0.5784(3) 0.0614(10) Uani 1 1 d . U . . .
C44 C 0.4288(3) 0.8277(7) 0.6182(4) 0.0804(13) Uani 1 1 d . U . . .
H44 H 0.411697 0.868556 0.652252 0.096 Uiso 1 1 calc R U . . .
C43 C 0.3816(4) 0.7791(7) 0.5623(4) 0.0833(14) Uani 1 1 d . U . . .
H43 H 0.330984 0.785759 0.557619 0.100 Uiso 1 1 calc R U . . .
C42 C 0.4020(3) 0.7186(7) 0.5099(4) 0.0842(14) Uani 1 1 d . U . . .
H42 H 0.366160 0.689396 0.469029 0.101 Uiso 1 1 calc R U . . .
C45 C 0.5066(3) 0.8193(7) 0.6281(4) 0.0763(12) Uani 1 1 d . U . . .
C46 C 0.5575(4) 0.8709(9) 0.6894(4) 0.0912(16) Uani 1 1 d . U . . .
H46A H 0.604332 0.825337 0.697452 0.109 Uiso 1 1 calc R U . . .
H46B H 0.539226 0.851801 0.729325 0.109 Uiso 1 1 calc R U . . .
C47 C 0.5731(5) 1.0033(11) 0.6911(6) 0.119(2) Uani 1 1 d . U . . .
H47 H 0.587274 1.032677 0.652541 0.142 Uiso 1 1 calc R U . . .
C48 C 0.5711(6) 1.0947(12) 0.7385(7) 0.148(4) Uani 1 1 d . U . . .
H48A H 0.557397 1.073668 0.778743 0.178 Uiso 1 1 calc R U . . .
H48B H 0.583324 1.179065 0.731101 0.178 Uiso 1 1 calc R U . . .
C51 C 0.7290(7) 0.4208(12) 0.6712(5) 0.026(2) Uani 0.5 1 d D U P A 2
H51A H 0.771760 0.423250 0.654139 0.039 Uiso 0.5 1 calc R U P A 2
H51B H 0.700315 0.344962 0.653546 0.039 Uiso 0.5 1 calc R U P A 2
H51C H 0.745230 0.419593 0.722272 0.039 Uiso 0.5 1 calc R U P A 2
C50 C 0.5720(10) 0.545(2) 0.6683(15) 0.099(4) Uani 0.5 1 d D U P A 1
H50A H 0.584054 0.475729 0.701989 0.149 Uiso 0.5 1 calc R U P A 1
H50B H 0.530712 0.520648 0.628151 0.149 Uiso 0.5 1 calc R U P A 1
H50C H 0.558891 0.619809 0.690433 0.149 Uiso 0.5 1 calc R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 Cl00 2.258(2) . ?
Pd1 N1 2.126(3) . ?
Pd1 N2 2.053(4) . ?
Pd1 Cl1 2.167(4) . ?
Pd1 C51 2.159(12) . ?
Pd1 C50 2.085(13) . ?
N1 C19 1.437(4) . ?
N1 C34 1.296(5) . ?
N2 C37 1.275(6) . ?
N2 C40 1.447(6) . ?
C22 C21 1.539(6) . ?
C22 C23 1.396(6) . ?
C22 C27 1.381(6) . ?
C15 H15 0.9500 . ?
C15 C14 1.386(5) . ?
C15 C16 1.399(5) . ?
C19 C14 1.402(5) . ?
C19 C20 1.391(5) . ?
C14 C1 1.521(5) . ?
C16 C18 1.390(5) . ?
C16 C17 1.511(5) . ?
C34 C37 1.493(5) . ?
C34 C35 1.490(5) . ?
C2 C1 1.516(6) . ?
C2 C7 1.397(6) . ?
C2 C3 1.394(6) . ?
C20 C21 1.523(5) . ?
C20 C18 1.398(5) . ?
C21 H21 1.0000 . ?
C21 C28 1.516(6) . ?
C8 C1 1.531(5) . ?
C8 C9 1.388(6) . ?
C8 C13 1.383(6) . ?
C1 H1 1.0000 . ?
C18 H18 0.9500 . ?
C7 H7 0.9500 . ?
C7 C6 1.380(6) . ?
C37 C39 1.505(6) . ?
C28 C29 1.399(6) . ?
C28 C38 1.385(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.385(7) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(6) . ?
C11 H11 0.9500 . ?
C11 C10 1.391(7) . ?
C11 C12 1.369(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.379(7) . ?
C27 H27 0.9500 . ?
C27 C26 1.391(7) . ?
C10 H10 0.9500 . ?
C6 H6 0.9500 . ?
C6 C5 1.374(7) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C29 H29 0.9500 . ?
C29 C30 1.394(7) . ?
C25 H25 0.9500 . ?
C25 C26 1.362(7) . ?
C25 C24 1.386(7) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C26 H26 0.9500 . ?
C24 H24 0.9500 . ?
C5 H5 0.9500 . ?
C5 C4 1.382(8) . ?
C4 H4 0.9500 . ?
C13 H13 0.9500 . ?
C13 C12 1.396(6) . ?
C38 H38 0.9500 . ?
C38 C32 1.388(8) . ?
C12 H12 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.363(8) . ?
C39 H39A 1.04(8) . ?
C39 H39B 0.95(8) . ?
C31 H31 0.9500 . ?
C31 C32 1.394(9) . ?
C41 H41 0.9500 . ?
C41 C40 1.442(9) . ?
C41 C42 1.371(8) . ?
C32 H32 0.9500 . ?
C40 C45 1.350(9) . ?
C44 H44 0.9500 . ?
C44 C43 1.317(10) . ?
C44 C45 1.447(8) . ?
C43 H43 0.9500 . ?
C43 C42 1.388(11) . ?
C42 H42 0.9500 . ?
C45 C46 1.430(11) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.435(14) . ?
C47 H47 0.9500 . ?
C47 C48 1.369(13) . ?
C48 H48A 0.9500 . ?
C48 H48B 0.9500 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?

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
N1 Pd1 Cl00 98.56(11) . . ?
N1 Pd1 Cl1 176.15(19) . . ?
N1 Pd1 C51 96.5(4) . . ?
N2 Pd1 Cl00 174.02(14) . . ?
N2 Pd1 N1 77.39(13) . . ?
N2 Pd1 Cl1 100.34(16) . . ?
N2 Pd1 C51 171.2(3) . . ?
N2 Pd1 C50 85.9(5) . . ?
C51 Pd1 Cl1 85.4(4) . . ?
C50 Pd1 Cl00 97.5(5) . . ?
C50 Pd1 N1 161.8(6) . . ?
C19 N1 Pd1 128.2(2) . . ?
C34 N1 Pd1 114.1(2) . . ?
C34 N1 C19 117.7(3) . . ?
C37 N2 Pd1 116.8(3) . . ?
C37 N2 C40 119.7(4) . . ?
C40 N2 Pd1 123.5(3) . . ?
C23 C22 C21 118.4(4) . . ?
C27 C22 C21 123.0(4) . . ?
C27 C22 C23 118.5(4) . . ?
C14 C15 H15 119.2 . . ?
C14 C15 C16 121.7(3) . . ?
C16 C15 H15 119.2 . . ?
C14 C19 N1 119.3(3) . . ?
C20 C19 N1 119.1(3) . . ?
C20 C19 C14 121.6(3) . . ?
C15 C14 C19 118.0(3) . . ?
C15 C14 C1 122.3(3) . . ?
C19 C14 C1 119.6(3) . . ?
C15 C16 C17 120.5(3) . . ?
C18 C16 C15 118.3(3) . . ?
C18 C16 C17 121.3(3) . . ?
N1 C34 C37 115.2(3) . . ?
N1 C34 C35 126.3(3) . . ?
C35 C34 C37 118.4(3) . . ?
C7 C2 C1 121.7(4) . . ?
C3 C2 C1 120.2(4) . . ?
C3 C2 C7 118.1(4) . . ?
C19 C20 C21 119.6(3) . . ?
C19 C20 C18 117.8(3) . . ?
C18 C20 C21 122.5(3) . . ?
C22 C21 H21 105.3 . . ?
C20 C21 C22 111.9(3) . . ?
C20 C21 H21 105.3 . . ?
C28 C21 C22 114.7(3) . . ?
C28 C21 C20 113.2(3) . . ?
C28 C21 H21 105.3 . . ?
C9 C8 C1 119.1(4) . . ?
C13 C8 C1 122.4(4) . . ?
C13 C8 C9 118.4(4) . . ?
C14 C1 C8 111.8(3) . . ?
C14 C1 H1 106.1 . . ?
C2 C1 C14 110.9(3) . . ?
C2 C1 C8 115.2(3) . . ?
C2 C1 H1 106.1 . . ?
C8 C1 H1 106.1 . . ?
C16 C18 C20 121.6(3) . . ?
C16 C18 H18 119.2 . . ?
C20 C18 H18 119.2 . . ?
C2 C7 H7 119.4 . . ?
C6 C7 C2 121.1(4) . . ?
C6 C7 H7 119.4 . . ?
N2 C37 C34 116.4(4) . . ?
N2 C37 C39 125.7(4) . . ?
C34 C37 C39 117.9(4) . . ?
C29 C28 C21 121.7(4) . . ?
C38 C28 C21 120.1(4) . . ?
C38 C28 C29 118.1(4) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.3(4) . . ?
C4 C3 H3 119.9 . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.2(4) . . ?
C10 C9 H9 119.4 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 H11 120.0 . . ?
C12 C11 C10 120.0(4) . . ?
C22 C23 H23 119.6 . . ?
C24 C23 C22 120.9(4) . . ?
C24 C23 H23 119.6 . . ?
C22 C27 H27 120.0 . . ?
C22 C27 C26 120.1(4) . . ?
C26 C27 H27 120.0 . . ?
C9 C10 C11 119.5(5) . . ?
C9 C10 H10 120.3 . . ?
C11 C10 H10 120.3 . . ?
C7 C6 H6 119.9 . . ?
C5 C6 C7 120.3(5) . . ?
C5 C6 H6 119.9 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C28 C29 H29 119.7 . . ?
C30 C29 C28 120.7(4) . . ?
C30 C29 H29 119.7 . . ?
C26 C25 H25 120.3 . . ?
C26 C25 C24 119.4(5) . . ?
C24 C25 H25 120.3 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C27 C26 H26 119.4 . . ?
C25 C26 C27 121.1(4) . . ?
C25 C26 H26 119.4 . . ?
C23 C24 C25 119.9(5) . . ?
C23 C24 H24 120.0 . . ?
C25 C24 H24 120.0 . . ?
C6 C5 H5 120.3 . . ?
C6 C5 C4 119.5(5) . . ?
C4 C5 H5 120.3 . . ?
C3 C4 C5 120.7(4) . . ?
C3 C4 H4 119.6 . . ?
C5 C4 H4 119.6 . . ?
C8 C13 H13 119.6 . . ?
C8 C13 C12 120.8(5) . . ?
C12 C13 H13 119.6 . . ?
C28 C38 H38 119.5 . . ?
C28 C38 C32 121.0(5) . . ?
C32 C38 H38 119.5 . . ?
C11 C12 C13 120.1(5) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120.5(5) . . ?
C31 C30 H30 119.8 . . ?
C37 C39 H39A 111(4) . . ?
C37 C39 H39B 108(5) . . ?
H39A C39 H39B 112(6) . . ?
C30 C31 H31 120.2 . . ?
C30 C31 C32 119.7(5) . . ?
C32 C31 H31 120.2 . . ?
C40 C41 H41 120.8 . . ?
C42 C41 H41 120.8 . . ?
C42 C41 C40 118.4(7) . . ?
C38 C32 C31 120.0(5) . . ?
C38 C32 H32 120.0 . . ?
C31 C32 H32 120.0 . . ?
C41 C40 N2 118.0(5) . . ?
C45 C40 N2 119.6(6) . . ?
C45 C40 C41 122.3(5) . . ?
C43 C44 H44 119.7 . . ?
C43 C44 C45 120.5(7) . . ?
C45 C44 H44 119.7 . . ?
C44 C43 H43 118.3 . . ?
C44 C43 C42 123.4(6) . . ?
C42 C43 H43 118.3 . . ?
C41 C42 C43 118.5(7) . . ?
C41 C42 H42 120.8 . . ?
C43 C42 H42 120.8 . . ?
C40 C45 C44 116.6(7) . . ?
C40 C45 C46 123.2(6) . . ?
C46 C45 C44 120.2(7) . . ?
C45 C46 H46A 107.7 . . ?
C45 C46 H46B 107.7 . . ?
C45 C46 C47 118.7(8) . . ?
H46A C46 H46B 107.1 . . ?
C47 C46 H46A 107.7 . . ?
C47 C46 H46B 107.7 . . ?
C46 C47 H47 114.3 . . ?
C48 C47 C46 131.5(12) . . ?
C48 C47 H47 114.3 . . ?
C47 C48 H48A 120.0 . . ?
C47 C48 H48B 120.0 . . ?
H48A C48 H48B 120.0 . . ?
Pd1 C51 H51A 109.5 . . ?
Pd1 C51 H51B 109.5 . . ?
Pd1 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Pd1 C50 H50A 109.5 . . ?
Pd1 C50 H50B 109.5 . . ?
Pd1 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?

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 N1 C19 C14 -87.2(4) . . . . ?
Pd1 N1 C19 C20 92.5(4) . . . . ?
Pd1 N1 C34 C37 -3.3(4) . . . . ?
Pd1 N1 C34 C35 176.5(3) . . . . ?
Pd1 N2 C37 C34 1.0(6) . . . . ?
Pd1 N2 C37 C39 179.8(5) . . . . ?
Pd1 N2 C40 C41 -85.9(6) . . . . ?
Pd1 N2 C40 C45 90.5(6) . . . . ?
N1 C19 C14 C15 -171.0(3) . . . . ?
N1 C19 C14 C1 6.2(5) . . . . ?
N1 C19 C20 C21 -9.0(5) . . . . ?
N1 C19 C20 C18 170.0(3) . . . . ?
N1 C34 C37 N2 1.7(6) . . . . ?
N1 C34 C37 C39 -177.3(5) . . . . ?
N2 C40 C45 C44 -176.6(5) . . . . ?
N2 C40 C45 C46 1.3(10) . . . . ?
C22 C21 C28 C29 -81.1(5) . . . . ?
C22 C21 C28 C38 102.3(5) . . . . ?
C22 C23 C24 C25 -0.9(7) . . . . ?
C22 C27 C26 C25 -0.5(7) . . . . ?
C15 C14 C1 C2 91.9(4) . . . . ?
C15 C14 C1 C8 -38.2(5) . . . . ?
C15 C16 C18 C20 5.2(6) . . . . ?
C19 N1 C34 C37 176.8(3) . . . . ?
C19 N1 C34 C35 -3.4(6) . . . . ?
C19 C14 C1 C2 -85.2(4) . . . . ?
C19 C14 C1 C8 144.8(4) . . . . ?
C19 C20 C21 C22 -144.7(4) . . . . ?
C19 C20 C21 C28 83.8(4) . . . . ?
C19 C20 C18 C16 2.9(6) . . . . ?
C14 C15 C16 C18 -6.3(6) . . . . ?
C14 C15 C16 C17 172.3(4) . . . . ?
C14 C19 C20 C21 170.7(3) . . . . ?
C14 C19 C20 C18 -10.3(6) . . . . ?
C16 C15 C14 C19 -0.8(6) . . . . ?
C16 C15 C14 C1 -177.8(4) . . . . ?
C34 N1 C19 C14 92.6(4) . . . . ?
C34 N1 C19 C20 -87.7(4) . . . . ?
C2 C7 C6 C5 -1.1(6) . . . . ?
C2 C3 C4 C5 -1.9(7) . . . . ?
C20 C19 C14 C15 9.3(5) . . . . ?
C20 C19 C14 C1 -173.5(3) . . . . ?
C20 C21 C28 C29 48.9(5) . . . . ?
C20 C21 C28 C38 -127.7(4) . . . . ?
C21 C22 C23 C24 176.2(4) . . . . ?
C21 C22 C27 C26 -175.4(4) . . . . ?
C21 C20 C18 C16 -178.2(4) . . . . ?
C21 C28 C29 C30 -175.6(4) . . . . ?
C21 C28 C38 C32 175.6(5) . . . . ?
C8 C9 C10 C11 0.2(7) . . . . ?
C8 C13 C12 C11 0.7(7) . . . . ?
C1 C2 C7 C6 178.0(4) . . . . ?
C1 C2 C3 C4 -176.5(4) . . . . ?
C1 C8 C9 C10 -176.3(4) . . . . ?
C1 C8 C13 C12 175.8(4) . . . . ?
C18 C20 C21 C22 36.4(5) . . . . ?
C18 C20 C21 C28 -95.1(4) . . . . ?
C7 C2 C1 C14 -49.7(5) . . . . ?
C7 C2 C1 C8 78.5(4) . . . . ?
C7 C2 C3 C4 1.3(6) . . . . ?
C7 C6 C5 C4 0.4(7) . . . . ?
C37 N2 C40 C41 91.4(7) . . . . ?
C37 N2 C40 C45 -92.3(7) . . . . ?
C28 C29 C30 C31 0.1(7) . . . . ?
C28 C38 C32 C31 0.1(8) . . . . ?
C3 C2 C1 C14 128.0(4) . . . . ?
C3 C2 C1 C8 -103.8(4) . . . . ?
C3 C2 C7 C6 0.2(6) . . . . ?
C9 C8 C1 C14 -62.2(5) . . . . ?
C9 C8 C1 C2 170.0(4) . . . . ?
C9 C8 C13 C12 -1.8(6) . . . . ?
C23 C22 C21 C20 52.8(5) . . . . ?
C23 C22 C21 C28 -176.5(4) . . . . ?
C23 C22 C27 C26 1.4(6) . . . . ?
C27 C22 C21 C20 -130.4(4) . . . . ?
C27 C22 C21 C28 0.3(5) . . . . ?
C27 C22 C23 C24 -0.7(6) . . . . ?
C10 C11 C12 C13 1.0(8) . . . . ?
C6 C5 C4 C3 1.1(7) . . . . ?
C35 C34 C37 N2 -178.2(4) . . . . ?
C35 C34 C37 C39 2.9(7) . . . . ?
C29 C28 C38 C32 -1.1(7) . . . . ?
C29 C30 C31 C32 -1.1(8) . . . . ?
C17 C16 C18 C20 -173.4(4) . . . . ?
C26 C25 C24 C23 1.9(7) . . . . ?
C24 C25 C26 C27 -1.2(7) . . . . ?
C13 C8 C1 C14 120.2(4) . . . . ?
C13 C8 C1 C2 -7.6(5) . . . . ?
C13 C8 C9 C10 1.4(6) . . . . ?
C38 C28 C29 C30 1.0(6) . . . . ?
C12 C11 C10 C9 -1.4(8) . . . . ?
C30 C31 C32 C38 1.0(9) . . . . ?
C41 C40 C45 C44 -0.4(9) . . . . ?
C41 C40 C45 C46 177.4(7) . . . . ?
C40 N2 C37 C34 -176.4(5) . . . . ?
C40 N2 C37 C39 2.4(8) . . . . ?
C40 C41 C42 C43 -5.4(10) . . . . ?
C40 C45 C46 C47 99.7(9) . . . . ?
C44 C43 C42 C41 3.9(12) . . . . ?
C44 C45 C46 C47 -82.5(10) . . . . ?
C43 C44 C45 C40 -1.3(10) . . . . ?
C43 C44 C45 C46 -179.2(7) . . . . ?
C42 C41 C40 N2 -179.9(6) . . . . ?
C42 C41 C40 C45 3.8(10) . . . . ?
C45 C44 C43 C42 -0.4(11) . . . . ?
C45 C46 C47 C48 127.3(11) . . . . ?


_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_3
_database_code_depnum_ccdc_archive 'CCDC 2266075'
loop_
_audit_author_name
_audit_author_address
'Chen min'
;University of Science and Technology of China
China
;
_audit_update_record             
;
2023-05-29 deposited with the CCDC.	2023-11-29 downloaded from the CCDC.
;
_audit_creation_date             2023-05-05
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2021.06.11 svn.re2ff6fc5 for OlexSys, GUI svn.r6348)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C26 H35 Cl N2 Pd'
_chemical_formula_sum            'C26 H35 Cl N2 Pd'
_chemical_formula_weight         517.41
_chemical_absolute_configuration S
_chemical_melting_point          ?
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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   15.119(3)
_cell_length_b                   15.120(3)
_cell_length_c                   24.857(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.91(3)
_cell_angle_gamma                90
_cell_volume                     5516(2)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9880
_cell_measurement_temperature    170.00
_cell_measurement_theta_max      23.74
_cell_measurement_theta_min      2.16
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.783
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.246
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2144
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.3
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1292
_diffrn_reflns_av_unetI/netI     0.0983
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            29396
_diffrn_reflns_point_group_measured_fraction_full 0.507
_diffrn_reflns_point_group_measured_fraction_max 0.507
_diffrn_reflns_theta_full        24.710
_diffrn_reflns_theta_max         24.710
_diffrn_reflns_theta_min         0.844
_diffrn_ambient_temperature      170.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    0.000
_reflns_Friedel_fraction_max     0.000
_reflns_number_gt                7948
_reflns_number_total             9542
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         4.062
_refine_diff_density_min         -1.731
_refine_diff_density_rms         0.266
_refine_ls_abs_structure_details 
;
No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   0.02(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.300
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1109
_refine_ls_number_reflns         9542
_refine_ls_number_restraints     704
_refine_ls_R_factor_all          0.1360
_refine_ls_R_factor_gt           0.1223
_refine_ls_restrained_S_all      1.268
_refine_ls_shift/su_max          0.010
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3000
_refine_ls_wR_factor_ref         0.3147
_refine_special_details          ?
_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. Restrained distances
 C01I-C01P
 1.43 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
4.a Ternary CH refined with riding coordinates:
 C00G(H00G), C00P(H00P), C00Q(H00Q), C00V(H00V), C013(H013), C01D(H01D),
 C01G(H01G), C01N(H01N), C02G(H02G), C02J(H8), C02U(H1), C02X(H02X)
4.b Secondary CH2 refined with riding coordinates:
 C01L(H01F,H01H), C022(H02V,H02W), C024(H5,HB), C027(H02K,H02L), C02I(H02D,
 H02E), C035(H03A,H03B), C03A(H12,HK), C03L(H3,HT)
4.c Aromatic/amide H refined with riding coordinates:
 C00U(H00U), C010(H010), C011(H011), C012(H012), C014(H014), C01B(H01I),
 C01E(H01E), C01I(H01M), C01K(H01), C01P(H01P), C01R(H01R), C01S(H01S),
 C01T(H01T), C01Y(H01Y), C01Z(H01Z), C020(H020), C025(H025), C02B(H02M),
 C02D(H7), C02E(H02Z), C02F(H02F), C02N(H9), C02P(H02P), C02Q(H02Q), C02Y(H02Y),
  C030(H030), C033(H033), C03K(H03U)
4.d Idealised Me refined as rotating group:
 C00L(H00A,H00B,H00C), C00Y(H00D,H00E,H00F), C015(H01O,H01Q,H01U), C016(H01A,
 H01B,H01C), C019(H01V,H01W,H01X), C01C(H01J,H01K,H01L), C023(H4,H,HA),
 C028(H02A,H02B,H02C), C02C(H6,HC,HD), C02H(H02N,H02O,H02R), C02R(H02,HE,HF),
 C02S(H10,HG,HH), C02T(H02H,H02I,H02J), C02V(H02S,H02T,H02U), C031(H11,HI,HJ),
 C038(H03V,H03W,H03X), C039(H03R,H03S,H03T), C03B(H03Y,HL,HM), C03C(H03Z,HN,HO),
  C03D(H03,HP,HQ), C03G(H03C,H03D,H03E), C03H(H2,HR,HS), C03I(H03F,H03G,H03H),
 C03J(H03I,H03J,H03K), C03M(H03L,H03M,H03N), C03R(H03O,H03P,H03Q), C040(H04A,
 H04B,H04C), C12(H12A,H12B,H12C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
Pd01 Pd 0.46853(10) 0.40075(10) 0.92872(6) 0.0272(4) Uani 1 1 d . U . . .
Pd02 Pd -0.52491(10) 0.64536(11) 0.56935(6) 0.0297(4) Uani 1 1 d . . . . .
Pd03 Pd -0.08115(9) 0.65183(11) 0.43051(6) 0.0274(4) Uani 1 1 d . . . . .
Pd04 Pd -0.02358(10) 1.00656(10) 0.93288(7) 0.0301(4) Uani 1 1 d . . . . .
Cl05 Cl -0.1223(4) 1.1099(4) 0.9551(3) 0.0473(14) Uani 1 1 d . . . . .
Cl06 Cl -0.1747(4) 0.5435(4) 0.4538(2) 0.0416(13) Uani 1 1 d . . . . .
Cl07 Cl 0.5834(4) 0.2976(4) 0.9503(3) 0.0482(15) Uani 1 1 d . . . . .
Cl08 Cl -0.6379(5) 0.7520(5) 0.5470(3) 0.0509(15) Uani 1 1 d . . . . .
N00D N -0.4997(12) 0.6289(12) 0.4885(8) 0.036(3) Uani 1 1 d . U . . .
N00F N 0.0116(12) 0.6729(12) 0.5109(7) 0.033(3) Uani 1 1 d . U . . .
C00G C -0.1183(16) 0.7358(15) 0.5717(10) 0.038(4) Uani 1 1 d . U . . .
H00G H -0.113830 0.753050 0.533581 0.046 Uiso 1 1 calc R U . . .
N00I N 0.4821(12) 0.4623(11) 1.0101(7) 0.030(3) Uani 1 1 d . U . . .
C00K C 0.0036(16) 0.9772(17) 1.0648(11) 0.042(3) Uani 1 1 d . U . . .
C00L C -0.3419(15) 0.777(2) 0.4244(11) 0.053(6) Uani 1 1 d . U . . .
H00A H -0.357875 0.819324 0.393863 0.079 Uiso 1 1 calc R U . . .
H00B H -0.339032 0.717212 0.409394 0.079 Uiso 1 1 calc R U . . .
H00C H -0.282460 0.792289 0.448388 0.079 Uiso 1 1 calc R U . . .
C00M C -0.5456(15) 0.6708(14) 0.4389(9) 0.033(3) Uani 1 1 d . U . . .
C00N C 0.0689(15) 0.5472(15) 0.5761(9) 0.035(3) Uani 1 1 d . U . . .
N00O N 0.3678(12) 0.4935(13) 0.9119(7) 0.035(3) Uani 1 1 d . U . . .
C00P C -0.6791(15) 0.5666(15) 0.4231(10) 0.037(4) Uani 1 1 d . U . . .
H00P H -0.645807 0.548935 0.461346 0.045 Uiso 1 1 calc R U . . .
C00Q C -0.1637(17) 0.6608(16) 0.3531(10) 0.042(4) Uani 1 1 d . U . . .
H00Q H -0.227194 0.652738 0.357489 0.051 Uiso 1 1 calc R U . . .
N00R N 0.0259(12) 0.9490(13) 1.0165(9) 0.040(3) Uani 1 1 d . U . . .
C00S C 0.0624(15) 0.7385(14) 0.5137(9) 0.034(3) Uani 1 1 d . U . . .
C00T C 0.0064(15) 0.6256(13) 0.5629(8) 0.032(3) Uani 1 1 d . U . . .
C00U C 0.0587(18) 0.9239(18) 0.7690(11) 0.050(4) Uani 1 1 d . U . . .
H00U H 0.061420 0.967385 0.741813 0.060 Uiso 1 1 calc R U . . .
C00V C 0.1165(17) 1.1056(17) 1.0772(12) 0.046(4) Uani 1 1 d . U . . .
H00V H 0.122711 1.082653 1.040568 0.056 Uiso 1 1 calc R U . . .
C00W C -0.3723(16) 0.5317(17) 0.6370(10) 0.043(3) Uani 1 1 d . U . . .
C00Y C -0.4229(17) 0.5269(17) 0.4350(10) 0.044(5) Uani 1 1 d . U . . .
H00D H -0.452935 0.561908 0.402550 0.065 Uiso 1 1 calc R U . . .
H00E H -0.441247 0.464798 0.428919 0.065 Uiso 1 1 calc R U . . .
H00F H -0.356670 0.531598 0.440603 0.065 Uiso 1 1 calc R U . . .
C00Z C 0.3004(18) 0.4570(18) 0.8173(11) 0.047(4) Uani 1 1 d . U . . .
C010 C -0.0985(17) 0.9524(16) 1.1227(12) 0.045(4) Uani 1 1 d . U . . .
H010 H -0.152039 0.925147 1.128494 0.054 Uiso 1 1 calc R U . . .
C011 C 0.0117(16) 1.0708(16) 1.1424(10) 0.042(4) Uani 1 1 d . U . . .
H011 H 0.035868 1.122836 1.161866 0.050 Uiso 1 1 calc R U . . .
C012 C -0.2778(15) 0.5205(16) 0.6561(10) 0.040(4) Uani 1 1 d . U . . .
H012 H -0.245334 0.524803 0.627858 0.048 Uiso 1 1 calc R U . . .
C013 C -0.0488(17) 1.0605(18) 0.8563(10) 0.047(4) Uani 1 1 d . U . . .
H013 H -0.056993 1.125586 0.860366 0.056 Uiso 1 1 calc R U . . .
C014 C 0.5930(14) 0.3379(17) 1.1368(9) 0.038(4) Uani 1 1 d . U . . .
H014 H 0.583663 0.288352 1.158331 0.046 Uiso 1 1 calc R U . . .
C015 C -0.2076(16) 0.855(2) 1.0178(12) 0.054(6) Uani 1 1 d . U . . .
H01O H -0.241472 0.864578 1.046386 0.082 Uiso 1 1 calc R U . . .
H01Q H -0.230974 0.802268 0.996248 0.082 Uiso 1 1 calc R U . . .
H01U H -0.215244 0.906635 0.993205 0.082 Uiso 1 1 calc R U . . .
C016 C -0.7744(16) 0.584(2) 0.4268(11) 0.052(6) Uani 1 1 d . U . . .
H01A H -0.773514 0.619960 0.459935 0.078 Uiso 1 1 calc R U . . .
H01B H -0.805589 0.528314 0.429193 0.078 Uiso 1 1 calc R U . . .
H01C H -0.806758 0.616890 0.393786 0.078 Uiso 1 1 calc R U . . .
C017 C -0.4498(15) 0.5604(14) 0.4844(9) 0.035(3) Uani 1 1 d . U . . .
C018 C 0.6268(14) 0.4865(13) 1.0744(9) 0.030(3) Uani 1 1 d . U . . .
C019 C -0.0975(19) 0.754(2) 1.0795(14) 0.065(7) Uani 1 1 d . U . . .
H01V H -0.034410 0.749560 1.101384 0.098 Uiso 1 1 calc R U . . .
H01W H -0.111951 0.703749 1.054372 0.098 Uiso 1 1 calc R U . . .
H01X H -0.138781 0.755115 1.104466 0.098 Uiso 1 1 calc R U . . .
C01A C 0.0508(17) 0.9479(16) 0.8217(11) 0.041(3) Uani 1 1 d . U . . .
C01B C -0.0584(16) 0.6069(15) 0.6412(9) 0.037(4) Uani 1 1 d . U . . .
H01I H -0.095460 0.627652 0.664436 0.044 Uiso 1 1 calc R U . . .
C01C C 0.1284(13) 0.7736(15) 0.5667(8) 0.031(4) Uani 1 1 d . U . . .
H01J H 0.114863 0.835970 0.572066 0.047 Uiso 1 1 calc R U . . .
H01K H 0.191232 0.768051 0.563103 0.047 Uiso 1 1 calc R U . . .
H01L H 0.120858 0.739178 0.598750 0.047 Uiso 1 1 calc R U . . .
C01D C -0.5460(16) 0.6404(16) 0.6473(8) 0.038(4) Uani 1 1 d . U . . .
H01D H -0.611404 0.655288 0.644470 0.046 Uiso 1 1 calc R U . . .
C01E C -0.6713(16) 0.6928(14) 0.3611(10) 0.036(4) Uani 1 1 d . U . . .
H01E H -0.727467 0.670164 0.339889 0.043 Uiso 1 1 calc R U . . .
C01F C 0.3282(16) 0.5247(18) 0.8568(10) 0.043(3) Uani 1 1 d . U . . .
C01G C 0.4494(15) 0.3105(17) 1.0768(10) 0.040(4) Uani 1 1 d . U . . .
H01G H 0.415549 0.331255 1.039253 0.048 Uiso 1 1 calc R U . . .
C01H C -0.6269(13) 0.6522(15) 0.4092(8) 0.031(3) Uani 1 1 d . U . . .
C01I C 0.0970(16) 0.7717(16) 0.3416(9) 0.044(4) Uani 1 1 d D U . . .
H01M H 0.153778 0.762199 0.367358 0.053 Uiso 1 1 calc R U . . .
C01J C -0.0554(13) 0.6532(15) 0.5913(8) 0.032(3) Uani 1 1 d . U . . .
C01K C -0.0506(15) 1.0231(16) 1.1613(11) 0.041(4) Uani 1 1 d . U . . .
H01 H -0.063011 1.033615 1.196484 0.050 Uiso 1 1 calc R U . . .
C01L C -0.4926(19) 0.6992(17) 0.6856(10) 0.047(4) Uani 1 1 d . U . . .
H01F H -0.504570 0.759973 0.670761 0.056 Uiso 1 1 calc R U . . .
H01H H -0.427698 0.686062 0.687905 0.056 Uiso 1 1 calc R U . . .
C01M C 0.5451(15) 0.4341(13) 1.0612(9) 0.029(3) Uani 1 1 d . U . . .
C01N C 0.4371(14) 0.3497(17) 0.8549(9) 0.036(3) Uani 1 1 d . U . . .
H01N H 0.449401 0.284907 0.860381 0.043 Uiso 1 1 calc R U . . .
C01O C 0.0960(14) 0.8981(16) 1.0168(10) 0.038(3) Uani 1 1 d . U . . .
C01P C 0.0988(18) 0.7909(18) 0.2852(9) 0.053(4) Uani 1 1 d D U . . .
H01P H 0.153591 0.795261 0.273049 0.063 Uiso 1 1 calc R U . . .
N01Q N -0.4207(13) 0.5561(15) 0.5852(8) 0.043(3) Uani 1 1 d . U . . .
C01R C 0.2544(15) 0.4842(16) 0.7645(10) 0.040(4) Uani 1 1 d . U . . .
H01R H 0.226250 0.439166 0.739557 0.048 Uiso 1 1 calc R U . . .
C01S C -0.0069(15) 0.5324(15) 0.6544(9) 0.037(4) Uani 1 1 d . U . . .
H01S H -0.015289 0.499285 0.685265 0.044 Uiso 1 1 calc R U . . .
C01T C -0.2274(16) 0.5055(17) 0.7044(10) 0.044(4) Uani 1 1 d . U . . .
H01T H -0.162684 0.503908 0.713909 0.053 Uiso 1 1 calc R U . . .
C01U C -0.4252(15) 0.5235(17) 0.6796(9) 0.040(3) Uani 1 1 d . U . . .
C01V C 0.0432(15) 1.0457(16) 1.0933(10) 0.039(3) Uani 1 1 d . U . . .
C01X C 0.0636(17) 0.8862(16) 0.8652(10) 0.042(3) Uani 1 1 d . U . . .
C01Y C 0.0096(16) 0.8029(17) 0.2487(11) 0.046(4) Uani 1 1 d . U . . .
H01Y H 0.005932 0.814629 0.210641 0.056 Uiso 1 1 calc R U . . .
C01Z C 0.3135(18) 0.6120(19) 0.8408(11) 0.050(4) Uani 1 1 d . U . . .
H01Z H 0.329755 0.655609 0.868980 0.060 Uiso 1 1 calc R U . . .
C020 C -0.6323(15) 0.7688(15) 0.3437(10) 0.037(4) Uani 1 1 d . U . . .
H020 H -0.660596 0.799939 0.310863 0.044 Uiso 1 1 calc R U . . .
N021 N 0.0637(13) 0.9111(13) 0.9189(8) 0.037(3) Uani 1 1 d . U . . .
C022 C -0.1576(16) 0.7550(16) 0.3355(11) 0.042(4) Uani 1 1 d . U . . .
H02V H -0.208851 0.767649 0.303303 0.050 Uiso 1 1 calc R U . . .
H02W H -0.163693 0.794598 0.366175 0.050 Uiso 1 1 calc R U . . .
C023 C 0.1886(15) 0.8091(17) 0.9612(9) 0.039(5) Uani 1 1 d . U . . .
H4 H 0.233149 0.814398 0.996900 0.058 Uiso 1 1 calc R U . . .
H H 0.217384 0.825256 0.931233 0.058 Uiso 1 1 calc R U . . .
HA H 0.166737 0.747898 0.956023 0.058 Uiso 1 1 calc R U . . .
C024 C 0.0392(15) 1.0466(15) 0.8328(10) 0.037(4) Uani 1 1 d . U . . .
H5 H 0.032708 1.080538 0.797954 0.044 Uiso 1 1 calc R U . . .
HB H 0.093727 1.068738 0.859930 0.044 Uiso 1 1 calc R U . . .
C025 C 0.2452(18) 0.5706(19) 0.7444(12) 0.051(4) Uani 1 1 d . U . . .
H025 H 0.220762 0.585775 0.706672 0.061 Uiso 1 1 calc R U . . .
C026 C 0.0125(16) 0.7654(17) 0.3629(11) 0.045(3) Uani 1 1 d . U . . .
C027 C -0.5305(16) 0.5416(16) 0.6684(10) 0.041(4) Uani 1 1 d . U . . .
H02K H -0.551636 0.533551 0.702772 0.049 Uiso 1 1 calc R U . . .
H02L H -0.564604 0.500335 0.639897 0.049 Uiso 1 1 calc R U . . .
C028 C 0.4028(14) 0.5588(15) 1.0629(9) 0.034(5) Uani 1 1 d . U . . .
H02A H 0.349775 0.534468 1.073973 0.052 Uiso 1 1 calc R U . . .
H02B H 0.393914 0.622298 1.055697 0.052 Uiso 1 1 calc R U . . .
H02C H 0.457617 0.549404 1.092660 0.052 Uiso 1 1 calc R U . . .
C029 C 0.4139(14) 0.5120(15) 1.0099(9) 0.032(3) Uani 1 1 d . U . . .
C02A C 0.0694(15) 0.7805(14) 0.4579(9) 0.033(3) Uani 1 1 d . U . . .
C02B C -0.3719(18) 0.512(2) 0.7362(11) 0.056(4) Uani 1 1 d . U . . .
H02M H -0.398334 0.520311 0.766892 0.067 Uiso 1 1 calc R U . . .
C02C C 0.1527(13) 0.8563(15) 1.0647(9) 0.034(5) Uani 1 1 d . U . . .
H6 H 0.150252 0.792023 1.059662 0.052 Uiso 1 1 calc R U . . .
HC H 0.130795 0.871759 1.097568 0.052 Uiso 1 1 calc R U . . .
HD H 0.215661 0.876708 1.069661 0.052 Uiso 1 1 calc R U . . .
C02D C 0.0623(18) 0.8340(18) 0.7574(11) 0.050(4) Uani 1 1 d . U . . .
H7 H 0.056587 0.816176 0.720115 0.060 Uiso 1 1 calc R U . . .
C02E C -0.0638(16) 0.7988(17) 0.2644(11) 0.044(4) Uani 1 1 d . U . . .
H02Z H -0.118678 0.812708 0.238008 0.053 Uiso 1 1 calc R U . . .
C02F C 0.6760(16) 0.3914(17) 1.1533(10) 0.044(4) Uani 1 1 d . U . . .
H02F H 0.717833 0.379517 1.187724 0.053 Uiso 1 1 calc R U . . .
C02G C 0.6442(15) 0.5655(12) 1.0404(9) 0.033(4) Uani 1 1 d . U . . .
H02G H 0.589149 0.571116 1.008910 0.040 Uiso 1 1 calc R U . . .
C02H C -0.6791(17) 0.4879(16) 0.3892(10) 0.044(5) Uani 1 1 d . U . . .
H02N H -0.697473 0.436514 0.407984 0.065 Uiso 1 1 calc R U . . .
H02O H -0.617797 0.478170 0.383716 0.065 Uiso 1 1 calc R U . . .
H02R H -0.722112 0.496018 0.353163 0.065 Uiso 1 1 calc R U . . .
C02I C 0.4810(17) 0.3758(19) 0.8121(10) 0.048(4) Uani 1 1 d . U . . .
H02D H 0.547132 0.365760 0.826838 0.057 Uiso 1 1 calc R U . . .
H02E H 0.472440 0.440467 0.807324 0.057 Uiso 1 1 calc R U . . .
C02J C -0.1092(17) 0.8429(18) 1.0447(12) 0.051(4) Uani 1 1 d . U . . .
H8 H -0.077194 0.834046 1.014236 0.061 Uiso 1 1 calc R U . . .
C02K C -0.0708(15) 0.7742(16) 0.3205(10) 0.043(3) Uani 1 1 d . U . . .
C02L C 0.5307(15) 0.3601(14) 1.0909(9) 0.032(3) Uani 1 1 d . U . . .
C02N C 0.0744(18) 0.7678(19) 0.7993(11) 0.053(4) Uani 1 1 d . U . . .
H9 H 0.086130 0.708048 0.791462 0.063 Uiso 1 1 calc R U . . .
C02P C 0.2799(17) 0.639(2) 0.7916(11) 0.053(4) Uani 1 1 d . U . . .
H02P H 0.276119 0.700804 0.783760 0.064 Uiso 1 1 calc R U . . .
C02Q C 0.6959(15) 0.4622(15) 1.1183(10) 0.038(4) Uani 1 1 d . U . . .
H02Q H 0.753864 0.490066 1.125650 0.045 Uiso 1 1 calc R U . . .
C02R C 0.2320(15) 0.529(2) 0.5755(11) 0.054(6) Uani 1 1 d . U . . .
H02 H 0.246955 0.483016 0.603972 0.081 Uiso 1 1 calc R U . . .
HE H 0.246850 0.587260 0.592810 0.081 Uiso 1 1 calc R U . . .
HF H 0.267452 0.519667 0.547795 0.081 Uiso 1 1 calc R U . . .
C02S C 0.2060(15) 1.0951(17) 1.1142(11) 0.046(5) Uani 1 1 d . U . . .
H10 H 0.211092 1.133268 1.146654 0.069 Uiso 1 1 calc R U . . .
HG H 0.252795 1.111553 1.094750 0.069 Uiso 1 1 calc R U . . .
HH H 0.214680 1.033263 1.126200 0.069 Uiso 1 1 calc R U . . .
C02T C 0.7242(17) 0.5486(18) 1.0145(11) 0.050(6) Uani 1 1 d . U . . .
H02H H 0.779329 0.575800 1.037516 0.075 Uiso 1 1 calc R U . . .
H02I H 0.711239 0.574493 0.977278 0.075 Uiso 1 1 calc R U . . .
H02J H 0.733634 0.484789 1.012062 0.075 Uiso 1 1 calc R U . . .
C02U C 0.1280(15) 0.5252(16) 0.5469(11) 0.041(4) Uani 1 1 d . U . . .
H1 H 0.118914 0.569699 0.516278 0.050 Uiso 1 1 calc R U . . .
C02V C -0.4115(16) 0.8710(16) 0.4816(10) 0.042(5) Uani 1 1 d . U . . .
H02S H -0.451710 0.909777 0.454894 0.063 Uiso 1 1 calc R U . . .
H02T H -0.349208 0.894396 0.489758 0.063 Uiso 1 1 calc R U . . .
H02U H -0.432662 0.868416 0.515864 0.063 Uiso 1 1 calc R U . . .
C02X C -0.4127(13) 0.7791(15) 0.4574(10) 0.035(4) Uani 1 1 d . U . . .
H02X H -0.394651 0.736142 0.488693 0.042 Uiso 1 1 calc R U . . .
C02Y C -0.5430(15) 0.7974(16) 0.3803(10) 0.040(4) Uani 1 1 d . U . . .
H02Y H -0.516049 0.851718 0.373654 0.048 Uiso 1 1 calc R U . . .
N02Z N 0.0108(14) 0.7441(14) 0.4147(8) 0.043(3) Uani 1 1 d . U . . .
C030 C 0.0686(18) 0.7922(18) 0.8495(11) 0.048(4) Uani 1 1 d . U . . .
H030 H 0.067716 0.747799 0.876456 0.057 Uiso 1 1 calc R U . . .
C031 C -0.1497(17) 1.049(2) 0.7587(9) 0.054(6) Uani 1 1 d . U . . .
H11 H -0.142838 0.996359 0.737206 0.081 Uiso 1 1 calc R U . . .
HI H -0.103453 1.092896 0.755459 0.081 Uiso 1 1 calc R U . . .
HJ H -0.210548 1.074433 0.744379 0.081 Uiso 1 1 calc R U . . .
C033 C 0.0597(16) 0.4986(16) 0.6258(10) 0.042(4) Uani 1 1 d . U . . .
H033 H 0.095456 0.447783 0.638629 0.051 Uiso 1 1 calc R U . . .
C034 C -0.5042(16) 0.7487(16) 0.4201(10) 0.039(3) Uani 1 1 d . U . . .
C035 C 0.3315(16) 0.3573(17) 0.8283(10) 0.042(4) Uani 1 1 d . U . . .
H03A H 0.297614 0.329946 0.853527 0.050 Uiso 1 1 calc R U . . .
H03B H 0.316359 0.324273 0.792903 0.050 Uiso 1 1 calc R U . . .
C036 C -0.0638(16) 0.9283(17) 1.0794(12) 0.043(4) Uani 1 1 d . U . . .
C037 C -0.4028(15) 0.5189(16) 0.5380(10) 0.041(4) Uani 1 1 d . U . . .
C038 C 0.1289(16) 0.8527(15) 0.4625(9) 0.039(5) Uani 1 1 d . U . . .
H03V H 0.141596 0.876209 0.500302 0.058 Uiso 1 1 calc R U . . .
H03W H 0.100635 0.898921 0.436267 0.058 Uiso 1 1 calc R U . . .
H03X H 0.185965 0.833589 0.454001 0.058 Uiso 1 1 calc R U . . .
C039 C -0.507(2) 0.6983(17) 0.7452(10) 0.049(6) Uani 1 1 d . U . . .
H03R H -0.571934 0.707531 0.743729 0.074 Uiso 1 1 calc R U . . .
H03S H -0.471211 0.745582 0.766995 0.074 Uiso 1 1 calc R U . . .
H03T H -0.487829 0.641027 0.762572 0.074 Uiso 1 1 calc R U . . .
C03A C -0.1379(18) 1.024(2) 0.8196(11) 0.053(5) Uani 1 1 d . U . . .
H12 H -0.138027 0.958663 0.822877 0.063 Uiso 1 1 calc R U . . .
HK H -0.190036 1.047108 0.832886 0.063 Uiso 1 1 calc R U . . .
C03B C -0.087(2) 0.822(2) 0.6144(12) 0.058(6) Uani 1 1 d . U . . .
H03Y H -0.101442 0.808987 0.650036 0.086 Uiso 1 1 calc R U . . .
HL H -0.119806 0.874657 0.598038 0.086 Uiso 1 1 calc R U . . .
HM H -0.021247 0.831240 0.620290 0.086 Uiso 1 1 calc R U . . .
C03C C -0.2229(19) 0.5971(16) 0.2595(10) 0.048(6) Uani 1 1 d . U . . .
H03Z H -0.191615 0.606895 0.229766 0.072 Uiso 1 1 calc R U . . .
HN H -0.264998 0.646161 0.260235 0.072 Uiso 1 1 calc R U . . .
HO H -0.257108 0.541527 0.252881 0.072 Uiso 1 1 calc R U . . .
C03D C -0.223(2) 0.712(2) 0.5702(13) 0.057(6) Uani 1 1 d . U . . .
H03 H -0.244533 0.665872 0.542619 0.086 Uiso 1 1 calc R U . . .
HP H -0.260678 0.765222 0.560309 0.086 Uiso 1 1 calc R U . . .
HQ H -0.227206 0.691273 0.606810 0.086 Uiso 1 1 calc R U . . .
C03E C 0.3564(14) 0.5379(15) 0.9583(8) 0.033(3) Uani 1 1 d . U . . .
C03G C 0.6478(17) 0.6521(15) 1.0758(10) 0.044(5) Uani 1 1 d . U . . .
H03C H 0.627655 0.638797 1.109584 0.065 Uiso 1 1 calc R U . . .
H03D H 0.607661 0.696815 1.054123 0.065 Uiso 1 1 calc R U . . .
H03E H 0.710439 0.674544 1.085865 0.065 Uiso 1 1 calc R U . . .
C03H C 0.095(2) 0.431(2) 0.5161(14) 0.070(7) Uani 1 1 d . U . . .
H2 H 0.146570 0.402614 0.505473 0.105 Uiso 1 1 calc R U . . .
HR H 0.046087 0.441647 0.482922 0.105 Uiso 1 1 calc R U . . .
HS H 0.072588 0.392197 0.541528 0.105 Uiso 1 1 calc R U . . .
C03I C 0.3866(15) 0.3325(19) 1.1182(9) 0.040(5) Uani 1 1 d . U . . .
H03F H 0.386430 0.282001 1.142830 0.060 Uiso 1 1 calc R U . . .
H03G H 0.324298 0.344318 1.096834 0.060 Uiso 1 1 calc R U . . .
H03H H 0.410515 0.384741 1.140252 0.060 Uiso 1 1 calc R U . . .
C03J C 0.2746(14) 0.5955(17) 0.9559(8) 0.034(5) Uani 1 1 d . U . . .
H03I H 0.291361 0.657585 0.952776 0.051 Uiso 1 1 calc R U . . .
H03J H 0.253052 0.587389 0.989722 0.051 Uiso 1 1 calc R U . . .
H03K H 0.226135 0.579149 0.923599 0.051 Uiso 1 1 calc R U . . .
C03K C -0.2870(19) 0.4908(19) 0.7431(12) 0.059(4) Uani 1 1 d . U . . .
H03U H -0.259537 0.462298 0.777096 0.071 Uiso 1 1 calc R U . . .
C03L C -0.149(2) 0.5919(18) 0.3178(11) 0.055(5) Uani 1 1 d . U . . .
H3 H -0.154286 0.534113 0.335589 0.066 Uiso 1 1 calc R U . . .
HT H -0.087122 0.596733 0.311704 0.066 Uiso 1 1 calc R U . . .
C03M C 0.4568(16) 0.3370(18) 0.7574(9) 0.044(5) Uani 1 1 d . U . . .
H03L H 0.391843 0.346964 0.740897 0.066 Uiso 1 1 calc R U . . .
H03M H 0.469023 0.273324 0.760065 0.066 Uiso 1 1 calc R U . . .
H03N H 0.492965 0.364495 0.734076 0.066 Uiso 1 1 calc R U . . .
C03N C 0.1135(15) 0.8668(16) 0.9604(10) 0.038(3) Uani 1 1 d . U . . .
C03R C 0.473(2) 0.201(2) 1.0702(12) 0.066(7) Uani 1 1 d . U . . .
H03O H 0.485377 0.191046 1.033849 0.099 Uiso 1 1 calc R U . . .
H03P H 0.420194 0.165756 1.073586 0.099 Uiso 1 1 calc R U . . .
H03Q H 0.526076 0.184529 1.099398 0.099 Uiso 1 1 calc R U . . .
C040 C -0.338(2) 0.440(2) 0.5397(12) 0.059(6) Uani 1 1 d . U . . .
H04A H -0.281787 0.459624 0.530352 0.089 Uiso 1 1 calc R U . . .
H04B H -0.367594 0.394820 0.512840 0.089 Uiso 1 1 calc R U . . .
H04C H -0.323066 0.413775 0.576978 0.089 Uiso 1 1 calc R U . . .
C12 C 0.089(2) 1.207(2) 1.0666(14) 0.070(7) Uani 1 1 d . U . . .
H12A H 0.031615 1.210997 1.037855 0.106 Uiso 1 1 calc R U . . .
H12B H 0.136903 1.238487 1.054372 0.106 Uiso 1 1 calc R U . . .
H12C H 0.080168 1.233384 1.100971 0.106 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
Pd01 Cl07 2.299(6) . ?
Pd01 N00I 2.190(18) . ?
Pd01 N00O 2.038(19) . ?
Pd01 C01N 1.94(2) . ?
Pd02 Cl08 2.317(6) . ?
Pd02 N00D 2.148(18) . ?
Pd02 C01D 2.04(2) . ?
Pd02 N01Q 2.04(2) . ?
Pd03 Cl06 2.327(6) . ?
Pd03 N00F 2.170(17) . ?
Pd03 C00Q 2.03(2) . ?
Pd03 N02Z 2.07(2) . ?
Pd04 Cl05 2.318(6) . ?
Pd04 N00R 2.21(2) . ?
Pd04 C013 2.02(2) . ?
Pd04 N021 2.041(18) . ?
N00D C00M 1.41(3) . ?
N00D C017 1.30(3) . ?
N00F C00S 1.25(3) . ?
N00F C00T 1.50(3) . ?
C00G H00G 1.0000 . ?
C00G C01J 1.58(3) . ?
C00G C03B 1.67(4) . ?
C00G C03D 1.61(4) . ?
N00I C01M 1.46(3) . ?
N00I C029 1.28(3) . ?
C00K N00R 1.39(3) . ?
C00K C01V 1.32(4) . ?
C00K C036 1.38(4) . ?
C00L H00A 0.9800 . ?
C00L H00B 0.9800 . ?
C00L H00C 0.9800 . ?
C00L C02X 1.50(3) . ?
C00M C01H 1.30(3) . ?
C00M C034 1.46(3) . ?
C00N C00T 1.50(3) . ?
C00N C02U 1.32(3) . ?
C00N C033 1.47(3) . ?
N00O C01F 1.44(3) . ?
N00O C03E 1.38(3) . ?
C00P H00P 1.0000 . ?
C00P C016 1.49(3) . ?
C00P C01H 1.60(3) . ?
C00P C02H 1.46(3) . ?
C00Q H00Q 1.0000 . ?
C00Q C022 1.50(3) . ?
C00Q C03L 1.41(4) . ?
N00R C01O 1.31(3) . ?
C00S C01C 1.54(3) . ?
C00S C02A 1.55(3) . ?
C00T C01J 1.36(3) . ?
C00U H00U 0.9500 . ?
C00U C01A 1.39(4) . ?
C00U C02D 1.39(4) . ?
C00V H00V 1.0000 . ?
C00V C01V 1.56(3) . ?
C00V C02S 1.45(3) . ?
C00V C12 1.59(4) . ?
C00W C012 1.40(3) . ?
C00W N01Q 1.37(3) . ?
C00W C01U 1.48(3) . ?
C00Y H00D 0.9800 . ?
C00Y H00E 0.9800 . ?
C00Y H00F 0.9800 . ?
C00Y C017 1.47(3) . ?
C00Z C01F 1.41(4) . ?
C00Z C01R 1.39(3) . ?
C00Z C035 1.58(4) . ?
C010 H010 0.9500 . ?
C010 C01K 1.50(4) . ?
C010 C036 1.36(4) . ?
C011 H011 0.9500 . ?
C011 C01K 1.36(3) . ?
C011 C01V 1.46(3) . ?
C012 H012 0.9500 . ?
C012 C01T 1.28(3) . ?
C013 H013 1.0000 . ?
C013 C024 1.59(3) . ?
C013 C03A 1.54(4) . ?
C014 H014 0.9500 . ?
C014 C02F 1.47(3) . ?
C014 C02L 1.34(3) . ?
C015 H01O 0.9800 . ?
C015 H01Q 0.9800 . ?
C015 H01U 0.9800 . ?
C015 C02J 1.49(3) . ?
C016 H01A 0.9800 . ?
C016 H01B 0.9800 . ?
C016 H01C 0.9800 . ?
C017 C037 1.49(3) . ?
C018 C01M 1.44(3) . ?
C018 C02G 1.52(3) . ?
C018 C02Q 1.37(3) . ?
C019 H01V 0.9800 . ?
C019 H01W 0.9800 . ?
C019 H01X 0.9800 . ?
C019 C02J 1.58(4) . ?
C01A C01X 1.41(3) . ?
C01A C024 1.54(3) . ?
C01B H01I 0.9500 . ?
C01B C01J 1.43(3) . ?
C01B C01S 1.36(3) . ?
C01C H01J 0.9800 . ?
C01C H01K 0.9800 . ?
C01C H01L 0.9800 . ?
C01D H01D 1.0000 . ?
C01D C01L 1.41(3) . ?
C01D C027 1.58(3) . ?
C01E H01E 0.9500 . ?
C01E C01H 1.37(3) . ?
C01E C020 1.41(3) . ?
C01F C01Z 1.38(4) . ?
C01G H01G 1.0000 . ?
C01G C02L 1.41(3) . ?
C01G C03I 1.59(3) . ?
C01G C03R 1.70(4) . ?
C01I H01M 0.9500 . ?
C01I C01P 1.439(10) . ?
C01I C026 1.50(3) . ?
C01K H01 0.9500 . ?
C01L H01F 0.9900 . ?
C01L H01H 0.9900 . ?
C01L C039 1.55(3) . ?
C01M C02L 1.39(3) . ?
C01N H01N 1.0000 . ?
C01N C02I 1.44(3) . ?
C01N C035 1.58(3) . ?
C01O C02C 1.44(3) . ?
C01O C03N 1.56(3) . ?
C01P H01P 0.9500 . ?
C01P C01Y 1.44(3) . ?
N01Q C037 1.39(3) . ?
C01R H01R 0.9500 . ?
C01R C025 1.39(4) . ?
C01S H01S 0.9500 . ?
C01S C033 1.46(3) . ?
C01T H01T 0.9500 . ?
C01T C03K 1.49(4) . ?
C01U C027 1.57(3) . ?
C01U C02B 1.45(3) . ?
C01X N021 1.39(3) . ?
C01X C030 1.48(4) . ?
C01Y H01Y 0.9500 . ?
C01Y C02E 1.26(3) . ?
C01Z H01Z 0.9500 . ?
C01Z C02P 1.27(4) . ?
C020 H020 0.9500 . ?
C020 C02Y 1.50(3) . ?
N021 C03N 1.31(3) . ?
C022 H02V 0.9900 . ?
C022 H02W 0.9900 . ?
C022 C02K 1.48(3) . ?
C023 H4 0.9800 . ?
C023 H 0.9800 . ?
C023 HA 0.9800 . ?
C023 C03N 1.43(3) . ?
C024 H5 0.9900 . ?
C024 HB 0.9900 . ?
C025 H025 0.9500 . ?
C025 C02P 1.56(4) . ?
C026 C02K 1.44(3) . ?
C026 N02Z 1.34(3) . ?
C027 H02K 0.9900 . ?
C027 H02L 0.9900 . ?
C028 H02A 0.9800 . ?
C028 H02B 0.9800 . ?
C028 H02C 0.9800 . ?
C028 C029 1.54(3) . ?
C029 C03E 1.42(3) . ?
C02A N02Z 1.34(3) . ?
C02A C038 1.40(3) . ?
C02B H02M 0.9500 . ?
C02B C03K 1.29(4) . ?
C02C H6 0.9800 . ?
C02C HC 0.9800 . ?
C02C HD 0.9800 . ?
C02D H7 0.9500 . ?
C02D C02N 1.42(4) . ?
C02E H02Z 0.9500 . ?
C02E C02K 1.47(4) . ?
C02F H02F 0.9500 . ?
C02F C02Q 1.46(4) . ?
C02G H02G 1.0000 . ?
C02G C02T 1.52(3) . ?
C02G C03G 1.57(3) . ?
C02H H02N 0.9800 . ?
C02H H02O 0.9800 . ?
C02H H02R 0.9800 . ?
C02I H02D 0.9900 . ?
C02I H02E 0.9900 . ?
C02I C03M 1.45(3) . ?
C02J H8 1.0000 . ?
C02J C036 1.61(4) . ?
C02N H9 0.9500 . ?
C02N C030 1.32(4) . ?
C02P H02P 0.9500 . ?
C02Q H02Q 0.9500 . ?
C02R H02 0.9800 . ?
C02R HE 0.9800 . ?
C02R HF 0.9800 . ?
C02R C02U 1.56(3) . ?
C02S H10 0.9800 . ?
C02S HG 0.9800 . ?
C02S HH 0.9800 . ?
C02T H02H 0.9800 . ?
C02T H02I 0.9800 . ?
C02T H02J 0.9800 . ?
C02U H1 1.0000 . ?
C02U C03H 1.64(4) . ?
C02V H02S 0.9800 . ?
C02V H02T 0.9800 . ?
C02V H02U 0.9800 . ?
C02V C02X 1.51(3) . ?
C02X H02X 1.0000 . ?
C02X C034 1.54(3) . ?
C02Y H02Y 0.9500 . ?
C02Y C034 1.26(3) . ?
C030 H030 0.9500 . ?
C031 H11 0.9800 . ?
C031 HI 0.9800 . ?
C031 HJ 0.9800 . ?
C031 C03A 1.53(3) . ?
C033 H033 0.9500 . ?
C035 H03A 0.9900 . ?
C035 H03B 0.9900 . ?
C037 C040 1.55(3) . ?
C038 H03V 0.9800 . ?
C038 H03W 0.9800 . ?
C038 H03X 0.9800 . ?
C039 H03R 0.9800 . ?
C039 H03S 0.9800 . ?
C039 H03T 0.9800 . ?
C03A H12 0.9900 . ?
C03A HK 0.9900 . ?
C03B H03Y 0.9800 . ?
C03B HL 0.9800 . ?
C03B HM 0.9800 . ?
C03C H03Z 0.9800 . ?
C03C HN 0.9800 . ?
C03C HO 0.9800 . ?
C03C C03L 1.60(4) . ?
C03D H03 0.9800 . ?
C03D HP 0.9800 . ?
C03D HQ 0.9800 . ?
C03E C03J 1.50(3) . ?
C03G H03C 0.9800 . ?
C03G H03D 0.9800 . ?
C03G H03E 0.9800 . ?
C03H H2 0.9800 . ?
C03H HR 0.9800 . ?
C03H HS 0.9800 . ?
C03I H03F 0.9800 . ?
C03I H03G 0.9800 . ?
C03I H03H 0.9800 . ?
C03J H03I 0.9800 . ?
C03J H03J 0.9800 . ?
C03J H03K 0.9800 . ?
C03K H03U 0.9500 . ?
C03L H3 0.9900 . ?
C03L HT 0.9900 . ?
C03M H03L 0.9800 . ?
C03M H03M 0.9800 . ?
C03M H03N 0.9800 . ?
C03R H03O 0.9800 . ?
C03R H03P 0.9800 . ?
C03R H03Q 0.9800 . ?
C040 H04A 0.9800 . ?
C040 H04B 0.9800 . ?
C040 H04C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?

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
N00I Pd01 Cl07 100.1(5) . . ?
N00O Pd01 Cl07 178.3(5) . . ?
N00O Pd01 N00I 78.2(6) . . ?
C01N Pd01 Cl07 87.1(7) . . ?
C01N Pd01 N00I 171.4(8) . . ?
C01N Pd01 N00O 94.5(8) . . ?
N00D Pd02 Cl08 98.3(5) . . ?
C01D Pd02 Cl08 88.8(7) . . ?
C01D Pd02 N00D 171.1(9) . . ?
N01Q Pd02 Cl08 175.9(6) . . ?
N01Q Pd02 N00D 78.6(8) . . ?
N01Q Pd02 C01D 94.7(9) . . ?
N00F Pd03 Cl06 99.8(5) . . ?
C00Q Pd03 Cl06 90.7(6) . . ?
C00Q Pd03 N00F 167.5(8) . . ?
C00Q Pd03 N02Z 93.6(9) . . ?
N02Z Pd03 Cl06 175.3(6) . . ?
N02Z Pd03 N00F 76.2(7) . . ?
N00R Pd04 Cl05 97.6(5) . . ?
C013 Pd04 Cl05 88.1(8) . . ?
C013 Pd04 N00R 171.4(9) . . ?
C013 Pd04 N021 96.2(10) . . ?
N021 Pd04 Cl05 175.7(6) . . ?
N021 Pd04 N00R 78.2(8) . . ?
C00M N00D Pd02 127.2(14) . . ?
C017 N00D Pd02 113.8(15) . . ?
C017 N00D C00M 117.4(19) . . ?
C00S N00F Pd03 115.0(15) . . ?
C00S N00F C00T 119.4(18) . . ?
C00T N00F Pd03 124.7(13) . . ?
C01J C00G H00G 109.0 . . ?
C01J C00G C03B 111.1(19) . . ?
C01J C00G C03D 110.4(19) . . ?
C03B C00G H00G 109.0 . . ?
C03D C00G H00G 109.0 . . ?
C03D C00G C03B 108(2) . . ?
C01M N00I Pd01 125.3(13) . . ?
C029 N00I Pd01 110.6(14) . . ?
C029 N00I C01M 122.2(19) . . ?
C01V C00K N00R 122(2) . . ?
C01V C00K C036 123(2) . . ?
C036 C00K N00R 114(2) . . ?
H00A C00L H00B 109.5 . . ?
H00A C00L H00C 109.5 . . ?
H00B C00L H00C 109.5 . . ?
C02X C00L H00A 109.5 . . ?
C02X C00L H00B 109.5 . . ?
C02X C00L H00C 109.5 . . ?
N00D C00M C034 118.8(19) . . ?
C01H C00M N00D 126.7(19) . . ?
C01H C00M C034 114(2) . . ?
C02U C00N C00T 123(2) . . ?
C02U C00N C033 123(2) . . ?
C033 C00N C00T 113(2) . . ?
C01F N00O Pd01 122.8(15) . . ?
C03E N00O Pd01 113.6(14) . . ?
C03E N00O C01F 122.0(19) . . ?
C016 C00P H00P 105.1 . . ?
C016 C00P C01H 114(2) . . ?
C01H C00P H00P 105.1 . . ?
C02H C00P H00P 105.1 . . ?
C02H C00P C016 109(2) . . ?
C02H C00P C01H 118(2) . . ?
Pd03 C00Q H00Q 105.9 . . ?
C022 C00Q Pd03 105.8(16) . . ?
C022 C00Q H00Q 105.9 . . ?
C03L C00Q Pd03 112.8(19) . . ?
C03L C00Q H00Q 105.9 . . ?
C03L C00Q C022 119(2) . . ?
C00K N00R Pd04 126.4(15) . . ?
C01O N00R Pd04 109.1(16) . . ?
C01O N00R C00K 123(2) . . ?
N00F C00S C01C 126(2) . . ?
N00F C00S C02A 116.6(19) . . ?
C01C C00S C02A 117.0(18) . . ?
N00F C00T C00N 114.0(18) . . ?
C01J C00T N00F 119.0(18) . . ?
C01J C00T C00N 126.9(19) . . ?
C01A C00U H00U 121.2 . . ?
C01A C00U C02D 118(2) . . ?
C02D C00U H00U 121.2 . . ?
C01V C00V H00V 105.1 . . ?
C01V C00V C12 115(2) . . ?
C02S C00V H00V 105.1 . . ?
C02S C00V C01V 113(2) . . ?
C02S C00V C12 112(2) . . ?
C12 C00V H00V 105.1 . . ?
C012 C00W C01U 116(2) . . ?
N01Q C00W C012 128(2) . . ?
N01Q C00W C01U 116(2) . . ?
H00D C00Y H00E 109.5 . . ?
H00D C00Y H00F 109.5 . . ?
H00E C00Y H00F 109.5 . . ?
C017 C00Y H00D 109.5 . . ?
C017 C00Y H00E 109.5 . . ?
C017 C00Y H00F 109.5 . . ?
C01F C00Z C035 123(2) . . ?
C01R C00Z C01F 116(2) . . ?
C01R C00Z C035 120(2) . . ?
C01K C010 H010 120.6 . . ?
C036 C010 H010 120.6 . . ?
C036 C010 C01K 119(2) . . ?
C01K C011 H011 118.5 . . ?
C01K C011 C01V 123(2) . . ?
C01V C011 H011 118.5 . . ?
C00W C012 H012 114.1 . . ?
C01T C012 C00W 132(2) . . ?
C01T C012 H012 114.1 . . ?
Pd04 C013 H013 107.6 . . ?
C024 C013 Pd04 108.0(15) . . ?
C024 C013 H013 107.6 . . ?
C03A C013 Pd04 110.7(17) . . ?
C03A C013 H013 107.6 . . ?
C03A C013 C024 115(2) . . ?
C02F C014 H014 120.6 . . ?
C02L C014 H014 120.6 . . ?
C02L C014 C02F 119(2) . . ?
H01O C015 H01Q 109.5 . . ?
H01O C015 H01U 109.5 . . ?
H01Q C015 H01U 109.5 . . ?
C02J C015 H01O 109.5 . . ?
C02J C015 H01Q 109.5 . . ?
C02J C015 H01U 109.5 . . ?
C00P C016 H01A 109.5 . . ?
C00P C016 H01B 109.5 . . ?
C00P C016 H01C 109.5 . . ?
H01A C016 H01B 109.5 . . ?
H01A C016 H01C 109.5 . . ?
H01B C016 H01C 109.5 . . ?
N00D C017 C00Y 128(2) . . ?
N00D C017 C037 115(2) . . ?
C00Y C017 C037 116(2) . . ?
C01M C018 C02G 124.0(18) . . ?
C02Q C018 C01M 119(2) . . ?
C02Q C018 C02G 117(2) . . ?
H01V C019 H01W 109.5 . . ?
H01V C019 H01X 109.5 . . ?
H01W C019 H01X 109.5 . . ?
C02J C019 H01V 109.5 . . ?
C02J C019 H01W 109.5 . . ?
C02J C019 H01X 109.5 . . ?
C00U C01A C01X 122(2) . . ?
C00U C01A C024 117(2) . . ?
C01X C01A C024 120(2) . . ?
C01J C01B H01I 120.8 . . ?
C01S C01B H01I 120.8 . . ?
C01S C01B C01J 118(2) . . ?
C00S C01C H01J 109.5 . . ?
C00S C01C H01K 109.5 . . ?
C00S C01C H01L 109.5 . . ?
H01J C01C H01K 109.5 . . ?
H01J C01C H01L 109.5 . . ?
H01K C01C H01L 109.5 . . ?
Pd02 C01D H01D 107.6 . . ?
C01L C01D Pd02 115.1(17) . . ?
C01L C01D H01D 107.6 . . ?
C01L C01D C027 111.0(19) . . ?
C027 C01D Pd02 107.7(15) . . ?
C027 C01D H01D 107.6 . . ?
C01H C01E H01E 120.6 . . ?
C01H C01E C020 119(2) . . ?
C020 C01E H01E 120.6 . . ?
C00Z C01F N00O 114(2) . . ?
C01Z C01F N00O 126(2) . . ?
C01Z C01F C00Z 119(2) . . ?
C02L C01G H01G 106.6 . . ?
C02L C01G C03I 110(2) . . ?
C02L C01G C03R 111(2) . . ?
C03I C01G H01G 106.6 . . ?
C03I C01G C03R 116(2) . . ?
C03R C01G H01G 106.6 . . ?
C00M C01H C00P 120.0(19) . . ?
C00M C01H C01E 127(2) . . ?
C01E C01H C00P 112.9(18) . . ?
C01P C01I H01M 117.5 . . ?
C01P C01I C026 125(2) . . ?
C026 C01I H01M 117.5 . . ?
C00T C01J C00G 121.4(18) . . ?
C00T C01J C01B 118(2) . . ?
C01B C01J C00G 120.8(19) . . ?
C010 C01K H01 122.5 . . ?
C011 C01K C010 115(2) . . ?
C011 C01K H01 122.5 . . ?
C01D C01L H01F 108.1 . . ?
C01D C01L H01H 108.1 . . ?
C01D C01L C039 117(2) . . ?
H01F C01L H01H 107.3 . . ?
C039 C01L H01F 108.1 . . ?
C039 C01L H01H 108.1 . . ?
C018 C01M N00I 112.6(18) . . ?
C02L C01M N00I 123.1(19) . . ?
C02L C01M C018 124.1(19) . . ?
Pd01 C01N H01N 105.4 . . ?
C02I C01N Pd01 122.5(18) . . ?
C02I C01N H01N 105.4 . . ?
C02I C01N C035 105.7(18) . . ?
C035 C01N Pd01 111.1(15) . . ?
C035 C01N H01N 105.4 . . ?
N00R C01O C02C 126(2) . . ?
N00R C01O C03N 119(2) . . ?
C02C C01O C03N 114.6(19) . . ?
C01I C01P H01P 123.1 . . ?
C01I C01P C01Y 114(2) . . ?
C01Y C01P H01P 123.1 . . ?
C00W N01Q Pd02 125.0(17) . . ?
C00W N01Q C037 121(2) . . ?
C037 N01Q Pd02 113.8(15) . . ?
C00Z C01R H01R 116.6 . . ?
C00Z C01R C025 127(3) . . ?
C025 C01R H01R 116.6 . . ?
C01B C01S H01S 116.8 . . ?
C01B C01S C033 126(2) . . ?
C033 C01S H01S 116.8 . . ?
C012 C01T H01T 125.7 . . ?
C012 C01T C03K 109(2) . . ?
C03K C01T H01T 125.7 . . ?
C00W C01U C027 124(2) . . ?
C02B C01U C00W 116(2) . . ?
C02B C01U C027 120(2) . . ?
C00K C01V C00V 125(2) . . ?
C00K C01V C011 117(2) . . ?
C011 C01V C00V 117(2) . . ?
C01A C01X C030 116(2) . . ?
N021 C01X C01A 122(2) . . ?
N021 C01X C030 122(2) . . ?
C01P C01Y H01Y 118.1 . . ?
C02E C01Y C01P 124(3) . . ?
C02E C01Y H01Y 118.1 . . ?
C01F C01Z H01Z 117.1 . . ?
C02P C01Z C01F 126(3) . . ?
C02P C01Z H01Z 117.1 . . ?
C01E C020 H020 122.2 . . ?
C01E C020 C02Y 116(2) . . ?
C02Y C020 H020 122.2 . . ?
C01X N021 Pd04 120.3(16) . . ?
C03N N021 Pd04 120.1(15) . . ?
C03N N021 C01X 119.2(19) . . ?
C00Q C022 H02V 109.1 . . ?
C00Q C022 H02W 109.1 . . ?
H02V C022 H02W 107.9 . . ?
C02K C022 C00Q 112(2) . . ?
C02K C022 H02V 109.1 . . ?
C02K C022 H02W 109.1 . . ?
H4 C023 H 109.5 . . ?
H4 C023 HA 109.5 . . ?
H C023 HA 109.5 . . ?
C03N C023 H4 109.5 . . ?
C03N C023 H 109.5 . . ?
C03N C023 HA 109.5 . . ?
C013 C024 H5 109.7 . . ?
C013 C024 HB 109.7 . . ?
C01A C024 C013 110(2) . . ?
C01A C024 H5 109.7 . . ?
C01A C024 HB 109.7 . . ?
H5 C024 HB 108.2 . . ?
C01R C025 H025 124.2 . . ?
C01R C025 C02P 112(2) . . ?
C02P C025 H025 124.2 . . ?
C02K C026 C01I 114(2) . . ?
N02Z C026 C01I 125(2) . . ?
N02Z C026 C02K 121(2) . . ?
C01D C027 H02K 110.4 . . ?
C01D C027 H02L 110.4 . . ?
C01U C027 C01D 106.6(19) . . ?
C01U C027 H02K 110.4 . . ?
C01U C027 H02L 110.4 . . ?
H02K C027 H02L 108.6 . . ?
H02A C028 H02B 109.5 . . ?
H02A C028 H02C 109.5 . . ?
H02B C028 H02C 109.5 . . ?
C029 C028 H02A 109.5 . . ?
C029 C028 H02B 109.5 . . ?
C029 C028 H02C 109.5 . . ?
N00I C029 C028 121.6(19) . . ?
N00I C029 C03E 118.9(19) . . ?
C03E C029 C028 118.5(18) . . ?
N02Z C02A C00S 112.1(18) . . ?
N02Z C02A C038 132(2) . . ?
C038 C02A C00S 115(2) . . ?
C01U C02B H02M 121.3 . . ?
C03K C02B C01U 117(3) . . ?
C03K C02B H02M 121.3 . . ?
C01O C02C H6 109.5 . . ?
C01O C02C HC 109.5 . . ?
C01O C02C HD 109.5 . . ?
H6 C02C HC 109.5 . . ?
H6 C02C HD 109.5 . . ?
HC C02C HD 109.5 . . ?
C00U C02D H7 118.7 . . ?
C00U C02D C02N 123(3) . . ?
C02N C02D H7 118.7 . . ?
C01Y C02E H02Z 117.5 . . ?
C01Y C02E C02K 125(2) . . ?
C02K C02E H02Z 117.5 . . ?
C014 C02F H02F 119.2 . . ?
C02Q C02F C014 122(2) . . ?
C02Q C02F H02F 119.2 . . ?
C018 C02G H02G 106.2 . . ?
C018 C02G C03G 109.3(17) . . ?
C02T C02G C018 111.3(18) . . ?
C02T C02G H02G 106.2 . . ?
C02T C02G C03G 116.9(19) . . ?
C03G C02G H02G 106.2 . . ?
C00P C02H H02N 109.5 . . ?
C00P C02H H02O 109.5 . . ?
C00P C02H H02R 109.5 . . ?
H02N C02H H02O 109.5 . . ?
H02N C02H H02R 109.5 . . ?
H02O C02H H02R 109.5 . . ?
C01N C02I H02D 106.9 . . ?
C01N C02I H02E 106.9 . . ?
C01N C02I C03M 122(2) . . ?
H02D C02I H02E 106.7 . . ?
C03M C02I H02D 106.9 . . ?
C03M C02I H02E 106.9 . . ?
C015 C02J C019 109(2) . . ?
C015 C02J H8 106.9 . . ?
C015 C02J C036 113(2) . . ?
C019 C02J H8 106.9 . . ?
C019 C02J C036 114(2) . . ?
C036 C02J H8 106.9 . . ?
C026 C02K C022 118(2) . . ?
C026 C02K C02E 118(2) . . ?
C02E C02K C022 124(2) . . ?
C014 C02L C01G 118(2) . . ?
C014 C02L C01M 119(2) . . ?
C01M C02L C01G 122(2) . . ?
C02D C02N H9 121.1 . . ?
C030 C02N C02D 118(3) . . ?
C030 C02N H9 121.1 . . ?
C01Z C02P C025 119(3) . . ?
C01Z C02P H02P 120.3 . . ?
C025 C02P H02P 120.3 . . ?
C018 C02Q C02F 117(2) . . ?
C018 C02Q H02Q 121.7 . . ?
C02F C02Q H02Q 121.7 . . ?
H02 C02R HE 109.5 . . ?
H02 C02R HF 109.5 . . ?
HE C02R HF 109.5 . . ?
C02U C02R H02 109.5 . . ?
C02U C02R HE 109.5 . . ?
C02U C02R HF 109.5 . . ?
C00V C02S H10 109.5 . . ?
C00V C02S HG 109.5 . . ?
C00V C02S HH 109.5 . . ?
H10 C02S HG 109.5 . . ?
H10 C02S HH 109.5 . . ?
HG C02S HH 109.5 . . ?
C02G C02T H02H 109.5 . . ?
C02G C02T H02I 109.5 . . ?
C02G C02T H02J 109.5 . . ?
H02H C02T H02I 109.5 . . ?
H02H C02T H02J 109.5 . . ?
H02I C02T H02J 109.5 . . ?
C00N C02U C02R 119(2) . . ?
C00N C02U H1 105.1 . . ?
C00N C02U C03H 108(2) . . ?
C02R C02U H1 105.1 . . ?
C02R C02U C03H 114(2) . . ?
C03H C02U H1 105.1 . . ?
H02S C02V H02T 109.5 . . ?
H02S C02V H02U 109.5 . . ?
H02T C02V H02U 109.5 . . ?
C02X C02V H02S 109.5 . . ?
C02X C02V H02T 109.5 . . ?
C02X C02V H02U 109.5 . . ?
C00L C02X C02V 107(2) . . ?
C00L C02X H02X 108.2 . . ?
C00L C02X C034 108.7(19) . . ?
C02V C02X H02X 108.2 . . ?
C02V C02X C034 116.0(19) . . ?
C034 C02X H02X 108.2 . . ?
C020 C02Y H02Y 120.3 . . ?
C034 C02Y C020 119(2) . . ?
C034 C02Y H02Y 120.3 . . ?
C026 N02Z Pd03 121.0(17) . . ?
C02A N02Z Pd03 118.1(15) . . ?
C02A N02Z C026 121(2) . . ?
C01X C030 H030 118.9 . . ?
C02N C030 C01X 122(3) . . ?
C02N C030 H030 118.9 . . ?
H11 C031 HI 109.5 . . ?
H11 C031 HJ 109.5 . . ?
HI C031 HJ 109.5 . . ?
C03A C031 H11 109.5 . . ?
C03A C031 HI 109.5 . . ?
C03A C031 HJ 109.5 . . ?
C00N C033 H033 121.6 . . ?
C01S C033 C00N 117(2) . . ?
C01S C033 H033 121.6 . . ?
C00M C034 C02X 116(2) . . ?
C02Y C034 C00M 125(2) . . ?
C02Y C034 C02X 119(2) . . ?
C00Z C035 H03A 109.3 . . ?
C00Z C035 H03B 109.3 . . ?
C01N C035 C00Z 112(2) . . ?
C01N C035 H03A 109.3 . . ?
C01N C035 H03B 109.3 . . ?
H03A C035 H03B 107.9 . . ?
C00K C036 C02J 122(2) . . ?
C010 C036 C00K 121(3) . . ?
C010 C036 C02J 116(2) . . ?
C017 C037 C040 121(2) . . ?
N01Q C037 C017 116(2) . . ?
N01Q C037 C040 123(2) . . ?
C02A C038 H03V 109.5 . . ?
C02A C038 H03W 109.5 . . ?
C02A C038 H03X 109.5 . . ?
H03V C038 H03W 109.5 . . ?
H03V C038 H03X 109.5 . . ?
H03W C038 H03X 109.5 . . ?
C01L C039 H03R 109.5 . . ?
C01L C039 H03S 109.5 . . ?
C01L C039 H03T 109.5 . . ?
H03R C039 H03S 109.5 . . ?
H03R C039 H03T 109.5 . . ?
H03S C039 H03T 109.5 . . ?
C013 C03A H12 109.2 . . ?
C013 C03A HK 109.2 . . ?
C031 C03A C013 112(2) . . ?
C031 C03A H12 109.2 . . ?
C031 C03A HK 109.2 . . ?
H12 C03A HK 107.9 . . ?
C00G C03B H03Y 109.5 . . ?
C00G C03B HL 109.5 . . ?
C00G C03B HM 109.5 . . ?
H03Y C03B HL 109.5 . . ?
H03Y C03B HM 109.5 . . ?
HL C03B HM 109.5 . . ?
H03Z C03C HN 109.5 . . ?
H03Z C03C HO 109.5 . . ?
HN C03C HO 109.5 . . ?
C03L C03C H03Z 109.5 . . ?
C03L C03C HN 109.5 . . ?
C03L C03C HO 109.5 . . ?
C00G C03D H03 109.5 . . ?
C00G C03D HP 109.5 . . ?
C00G C03D HQ 109.5 . . ?
H03 C03D HP 109.5 . . ?
H03 C03D HQ 109.5 . . ?
HP C03D HQ 109.5 . . ?
N00O C03E C029 116.7(18) . . ?
N00O C03E C03J 121.0(18) . . ?
C029 C03E C03J 121.0(18) . . ?
C02G C03G H03C 109.5 . . ?
C02G C03G H03D 109.5 . . ?
C02G C03G H03E 109.5 . . ?
H03C C03G H03D 109.5 . . ?
H03C C03G H03E 109.5 . . ?
H03D C03G H03E 109.5 . . ?
C02U C03H H2 109.5 . . ?
C02U C03H HR 109.5 . . ?
C02U C03H HS 109.5 . . ?
H2 C03H HR 109.5 . . ?
H2 C03H HS 109.5 . . ?
HR C03H HS 109.5 . . ?
C01G C03I H03F 109.5 . . ?
C01G C03I H03G 109.5 . . ?
C01G C03I H03H 109.5 . . ?
H03F C03I H03G 109.5 . . ?
H03F C03I H03H 109.5 . . ?
H03G C03I H03H 109.5 . . ?
C03E C03J H03I 109.5 . . ?
C03E C03J H03J 109.5 . . ?
C03E C03J H03K 109.5 . . ?
H03I C03J H03J 109.5 . . ?
H03I C03J H03K 109.5 . . ?
H03J C03J H03K 109.5 . . ?
C01T C03K H03U 116.1 . . ?
C02B C03K C01T 128(3) . . ?
C02B C03K H03U 116.1 . . ?
C00Q C03L C03C 110(2) . . ?
C00Q C03L H3 109.6 . . ?
C00Q C03L HT 109.6 . . ?
C03C C03L H3 109.6 . . ?
C03C C03L HT 109.6 . . ?
H3 C03L HT 108.1 . . ?
C02I C03M H03L 109.5 . . ?
C02I C03M H03M 109.5 . . ?
C02I C03M H03N 109.5 . . ?
H03L C03M H03M 109.5 . . ?
H03L C03M H03N 109.5 . . ?
H03M C03M H03N 109.5 . . ?
N021 C03N C01O 111.4(18) . . ?
N021 C03N C023 129(2) . . ?
C023 C03N C01O 119(2) . . ?
C01G C03R H03O 109.5 . . ?
C01G C03R H03P 109.5 . . ?
C01G C03R H03Q 109.5 . . ?
H03O C03R H03P 109.5 . . ?
H03O C03R H03Q 109.5 . . ?
H03P C03R H03Q 109.5 . . ?
C037 C040 H04A 109.5 . . ?
C037 C040 H04B 109.5 . . ?
C037 C040 H04C 109.5 . . ?
H04A C040 H04B 109.5 . . ?
H04A C040 H04C 109.5 . . ?
H04B C040 H04C 109.5 . . ?
C00V C12 H12A 109.5 . . ?
C00V C12 H12B 109.5 . . ?
C00V C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?

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
Pd01 N00I C01M C018 98.2(19) . . . . ?
Pd01 N00I C01M C02L -77(3) . . . . ?
Pd01 N00I C029 C028 176.0(16) . . . . ?
Pd01 N00I C029 C03E -16(3) . . . . ?
Pd01 N00O C01F C00Z 50(3) . . . . ?
Pd01 N00O C01F C01Z -132(2) . . . . ?
Pd01 N00O C03E C029 -1(3) . . . . ?
Pd01 N00O C03E C03J -168.1(18) . . . . ?
Pd01 C01N C02I C03M 180.0(18) . . . . ?
Pd01 C01N C035 C00Z 66(2) . . . . ?
Pd02 N00D C00M C01H -75(3) . . . . ?
Pd02 N00D C00M C034 98(2) . . . . ?
Pd02 N00D C017 C00Y 176.8(19) . . . . ?
Pd02 N00D C017 C037 -13(2) . . . . ?
Pd02 C01D C01L C039 179.4(18) . . . . ?
Pd02 C01D C027 C01U 71.2(19) . . . . ?
Pd02 N01Q C037 C017 10(3) . . . . ?
Pd02 N01Q C037 C040 -170(2) . . . . ?
Pd03 N00F C00S C01C 174.2(17) . . . . ?
Pd03 N00F C00S C02A -15(3) . . . . ?
Pd03 N00F C00T C00N 97(2) . . . . ?
Pd03 N00F C00T C01J -80(2) . . . . ?
Pd03 C00Q C022 C02K 75(2) . . . . ?
Pd03 C00Q C03L C03C 174.3(16) . . . . ?
Pd04 N00R C01O C02C 173(2) . . . . ?
Pd04 N00R C01O C03N -17(3) . . . . ?
Pd04 C013 C024 C01A 68(2) . . . . ?
Pd04 C013 C03A C031 -169.0(19) . . . . ?
Pd04 N021 C03N C01O 0(3) . . . . ?
Pd04 N021 C03N C023 -168(2) . . . . ?
N00D C00M C01H C00P -9(3) . . . . ?
N00D C00M C01H C01E 180(2) . . . . ?
N00D C00M C034 C02X -1(3) . . . . ?
N00D C00M C034 C02Y -171(2) . . . . ?
N00D C017 C037 N01Q 2(3) . . . . ?
N00D C017 C037 C040 -177(2) . . . . ?
N00F C00S C02A N02Z 7(3) . . . . ?
N00F C00S C02A C038 -178(2) . . . . ?
N00F C00T C01J C00G -2(3) . . . . ?
N00F C00T C01J C01B -179.6(19) . . . . ?
N00I C01M C02L C014 179(2) . . . . ?
N00I C01M C02L C01G -6(3) . . . . ?
N00I C029 C03E N00O 12(3) . . . . ?
N00I C029 C03E C03J 179(2) . . . . ?
C00K N00R C01O C02C 8(4) . . . . ?
C00K N00R C01O C03N 178(2) . . . . ?
C00L C02X C034 C00M 121(2) . . . . ?
C00L C02X C034 C02Y -68(3) . . . . ?
C00M N00D C017 C00Y 10(3) . . . . ?
C00M N00D C017 C037 180.0(19) . . . . ?
C00N C00T C01J C00G -179(2) . . . . ?
C00N C00T C01J C01B 4(3) . . . . ?
N00O C01F C01Z C02P 179(3) . . . . ?
C00Q C022 C02K C026 -63(3) . . . . ?
C00Q C022 C02K C02E 115(3) . . . . ?
N00R C00K C01V C00V 2(4) . . . . ?
N00R C00K C01V C011 178(2) . . . . ?
N00R C00K C036 C010 -174(2) . . . . ?
N00R C00K C036 C02J 3(4) . . . . ?
N00R C01O C03N N021 13(3) . . . . ?
N00R C01O C03N C023 -178(2) . . . . ?
C00S N00F C00T C00N -95(2) . . . . ?
C00S N00F C00T C01J 88(3) . . . . ?
C00S C02A N02Z Pd03 5(3) . . . . ?
C00S C02A N02Z C026 -174(2) . . . . ?
C00T N00F C00S C01C 5(3) . . . . ?
C00T N00F C00S C02A 176.0(18) . . . . ?
C00T C00N C02U C02R 116(3) . . . . ?
C00T C00N C02U C03H -113(2) . . . . ?
C00T C00N C033 C01S 0(3) . . . . ?
C00U C01A C01X N021 174(2) . . . . ?
C00U C01A C01X C030 -11(4) . . . . ?
C00U C01A C024 C013 126(2) . . . . ?
C00U C02D C02N C030 10(4) . . . . ?
C00W C012 C01T C03K 6(4) . . . . ?
C00W N01Q C037 C017 -171(2) . . . . ?
C00W N01Q C037 C040 9(4) . . . . ?
C00W C01U C027 C01D -59(3) . . . . ?
C00W C01U C02B C03K -15(4) . . . . ?
C00Y C017 C037 N01Q 174(2) . . . . ?
C00Y C017 C037 C040 -6(3) . . . . ?
C00Z C01F C01Z C02P -4(5) . . . . ?
C00Z C01R C025 C02P -9(4) . . . . ?
C012 C00W N01Q Pd02 -137(2) . . . . ?
C012 C00W N01Q C037 45(4) . . . . ?
C012 C00W C01U C027 175(2) . . . . ?
C012 C00W C01U C02B 5(3) . . . . ?
C012 C01T C03K C02B -18(4) . . . . ?
C014 C02F C02Q C018 11(3) . . . . ?
C015 C02J C036 C00K -115(3) . . . . ?
C015 C02J C036 C010 62(3) . . . . ?
C016 C00P C01H C00M 131(2) . . . . ?
C016 C00P C01H C01E -57(3) . . . . ?
C017 N00D C00M C01H 90(3) . . . . ?
C017 N00D C00M C034 -97(2) . . . . ?
C018 C01M C02L C014 4(3) . . . . ?
C018 C01M C02L C01G 180(2) . . . . ?
C019 C02J C036 C00K 120(3) . . . . ?
C019 C02J C036 C010 -63(3) . . . . ?
C01A C00U C02D C02N -11(4) . . . . ?
C01A C01X N021 Pd04 38(3) . . . . ?
C01A C01X N021 C03N -149(2) . . . . ?
C01A C01X C030 C02N 10(4) . . . . ?
C01B C01S C033 C00N -3(4) . . . . ?
C01C C00S C02A N02Z 178.6(19) . . . . ?
C01C C00S C02A C038 -6(3) . . . . ?
C01E C020 C02Y C034 7(3) . . . . ?
C01F N00O C03E C029 -167(2) . . . . ?
C01F N00O C03E C03J 26(3) . . . . ?
C01F C00Z C01R C025 11(4) . . . . ?
C01F C00Z C035 C01N -46(3) . . . . ?
C01F C01Z C02P C025 5(4) . . . . ?
C01H C00M C034 C02X 174(2) . . . . ?
C01H C00M C034 C02Y 3(4) . . . . ?
C01H C01E C020 C02Y 1(3) . . . . ?
C01I C01P C01Y C02E 1(4) . . . . ?
C01I C026 C02K C022 170(2) . . . . ?
C01I C026 C02K C02E -7(3) . . . . ?
C01I C026 N02Z Pd03 -133(2) . . . . ?
C01I C026 N02Z C02A 46(4) . . . . ?
C01J C01B C01S C033 7(4) . . . . ?
C01K C010 C036 C00K -12(4) . . . . ?
C01K C010 C036 C02J 171(2) . . . . ?
C01K C011 C01V C00K 5(4) . . . . ?
C01K C011 C01V C00V -179(2) . . . . ?
C01L C01D C027 C01U -56(3) . . . . ?
C01M N00I C029 C028 11(3) . . . . ?
C01M N00I C029 C03E 179(2) . . . . ?
C01M C018 C02G C02T -116(2) . . . . ?
C01M C018 C02G C03G 114(2) . . . . ?
C01M C018 C02Q C02F -8(3) . . . . ?
C01P C01I C026 C02K 4(4) . . . . ?
C01P C01I C026 N02Z 177(3) . . . . ?
C01P C01Y C02E C02K -5(5) . . . . ?
N01Q C00W C012 C01T 173(3) . . . . ?
N01Q C00W C01U C027 0(4) . . . . ?
N01Q C00W C01U C02B -170(2) . . . . ?
C01R C00Z C01F N00O 174(2) . . . . ?
C01R C00Z C01F C01Z -4(4) . . . . ?
C01R C00Z C035 C01N 125(2) . . . . ?
C01R C025 C02P C01Z 2(4) . . . . ?
C01S C01B C01J C00G 176(2) . . . . ?
C01S C01B C01J C00T -7(3) . . . . ?
C01U C00W C012 C01T -1(4) . . . . ?
C01U C00W N01Q Pd02 38(3) . . . . ?
C01U C00W N01Q C037 -141(2) . . . . ?
C01U C02B C03K C01T 23(5) . . . . ?
C01V C00K N00R Pd04 -81(3) . . . . ?
C01V C00K N00R C01O 83(3) . . . . ?
C01V C00K C036 C010 5(4) . . . . ?
C01V C00K C036 C02J -178(2) . . . . ?
C01V C011 C01K C010 -11(3) . . . . ?
C01X C01A C024 C013 -61(3) . . . . ?
C01X N021 C03N C01O -174(2) . . . . ?
C01X N021 C03N C023 19(4) . . . . ?
C01Y C02E C02K C022 -169(3) . . . . ?
C01Y C02E C02K C026 9(4) . . . . ?
C020 C01E C01H C00M -8(4) . . . . ?
C020 C01E C01H C00P -179(2) . . . . ?
C020 C02Y C034 C00M -9(4) . . . . ?
C020 C02Y C034 C02X -180(2) . . . . ?
N021 C01X C030 C02N -176(2) . . . . ?
C022 C00Q C03L C03C -60(3) . . . . ?
C024 C013 C03A C031 -46(3) . . . . ?
C024 C01A C01X N021 2(4) . . . . ?
C024 C01A C01X C030 176(2) . . . . ?
C026 C01I C01P C01Y -1(4) . . . . ?
C027 C01D C01L C039 -58(3) . . . . ?
C027 C01U C02B C03K 175(3) . . . . ?
C028 C029 C03E N00O -179(2) . . . . ?
C028 C029 C03E C03J -12(3) . . . . ?
C029 N00I C01M C018 -99(2) . . . . ?
C029 N00I C01M C02L 86(3) . . . . ?
C02B C01U C027 C01D 111(2) . . . . ?
C02C C01O C03N N021 -176(2) . . . . ?
C02C C01O C03N C023 -7(3) . . . . ?
C02D C00U C01A C01X 12(4) . . . . ?
C02D C00U C01A C024 -175(2) . . . . ?
C02D C02N C030 C01X -9(4) . . . . ?
C02F C014 C02L C01G -177(2) . . . . ?
C02F C014 C02L C01M -2(3) . . . . ?
C02G C018 C01M N00I 3(3) . . . . ?
C02G C018 C01M C02L 177(2) . . . . ?
C02G C018 C02Q C02F 175(2) . . . . ?
C02H C00P C01H C00M -100(3) . . . . ?
C02H C00P C01H C01E 72(3) . . . . ?
C02I C01N C035 C00Z -69(3) . . . . ?
C02K C026 N02Z Pd03 39(3) . . . . ?
C02K C026 N02Z C02A -142(2) . . . . ?
C02L C014 C02F C02Q -6(4) . . . . ?
C02Q C018 C01M N00I -173.7(19) . . . . ?
C02Q C018 C01M C02L 1(3) . . . . ?
C02Q C018 C02G C02T 61(3) . . . . ?
C02Q C018 C02G C03G -70(3) . . . . ?
C02S C00V C01V C00K -111(3) . . . . ?
C02S C00V C01V C011 73(3) . . . . ?
C02U C00N C00T N00F 5(3) . . . . ?
C02U C00N C00T C01J -179(2) . . . . ?
C02U C00N C033 C01S 178(2) . . . . ?
C02V C02X C034 C00M -119(2) . . . . ?
C02V C02X C034 C02Y 53(3) . . . . ?
N02Z C026 C02K C022 -3(4) . . . . ?
N02Z C026 C02K C02E 179(2) . . . . ?
C030 C01X N021 Pd04 -137(2) . . . . ?
C030 C01X N021 C03N 36(3) . . . . ?
C033 C00N C00T N00F -177.1(18) . . . . ?
C033 C00N C00T C01J -1(3) . . . . ?
C033 C00N C02U C02R -63(3) . . . . ?
C033 C00N C02U C03H 69(3) . . . . ?
C034 C00M C01H C00P 177.4(19) . . . . ?
C034 C00M C01H C01E 6(3) . . . . ?
C035 C00Z C01F N00O -15(4) . . . . ?
C035 C00Z C01F C01Z 167(2) . . . . ?
C035 C00Z C01R C025 -161(2) . . . . ?
C035 C01N C02I C03M -51(3) . . . . ?
C036 C00K N00R Pd04 99(2) . . . . ?
C036 C00K N00R C01O -98(3) . . . . ?
C036 C00K C01V C00V -177(2) . . . . ?
C036 C00K C01V C011 -1(4) . . . . ?
C036 C010 C01K C011 14(3) . . . . ?
C038 C02A N02Z Pd03 -168(2) . . . . ?
C038 C02A N02Z C026 13(4) . . . . ?
C03A C013 C024 C01A -56(3) . . . . ?
C03B C00G C01J C00T -109(2) . . . . ?
C03B C00G C01J C01B 69(3) . . . . ?
C03D C00G C01J C00T 131(2) . . . . ?
C03D C00G C01J C01B -52(3) . . . . ?
C03E N00O C01F C00Z -146(2) . . . . ?
C03E N00O C01F C01Z 32(4) . . . . ?
C03I C01G C02L C014 72(3) . . . . ?
C03I C01G C02L C01M -103(2) . . . . ?
C03L C00Q C022 C02K -54(3) . . . . ?
C03R C01G C02L C014 -57(3) . . . . ?
C03R C01G C02L C01M 127(2) . . . . ?
C12 C00V C01V C00K 119(3) . . . . ?
C12 C00V C01V C011 -57(3) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.552 0.009 0.752 554.8 183.8 ?
2 -0.552 0.509 0.248 554.8 184.1 ?
3 0.184 0.206 0.837 11.2 1.4 ?
4 0.307 0.398 0.666 9.7 1.0 ?
5 0.693 0.898 0.334 9.7 1.0 ?
6 0.816 0.706 0.163 11.2 1.4 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_52lypd2cn_0m
_database_code_depnum_ccdc_archive 'CCDC 2266074'
loop_
_audit_author_name
_audit_author_address
'Chen min'
;University of Science and Technology of China
China
;
_audit_update_record             
;
2023-05-29 deposited with the CCDC.	2023-11-29 downloaded from the CCDC.
;
_audit_creation_date             2023-05-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H48 N3 Pd, C32 H12 B F24'
_chemical_formula_sum            'C81 H60 B F24 N3 Pd'
_chemical_formula_weight         1648.53
_chemical_melting_point          ?
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   10.0340(3)
_cell_length_b                   19.1514(7)
_cell_length_c                   20.3631(6)
_cell_angle_alpha                100.5850(10)
_cell_angle_beta                 95.0430(10)
_cell_angle_gamma                104.5800(10)
_cell_volume                     3685.4(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9080
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.367
_cell_measurement_theta_min      2.321
_shelx_estimated_absorpt_T_max   0.989
_shelx_estimated_absorpt_T_min   0.948
_exptl_absorpt_coefficient_mu    0.360
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.5480
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1046 before and 0.0625 after correction. The Ratio of minimum to maximum transmission is 0.7352. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1668
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0508
_diffrn_reflns_av_unetI/netI     0.0592
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            43578
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.381
_diffrn_reflns_theta_min         2.118
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12599
_reflns_number_total             14994
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40A (?, 2016)'
_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)'
_refine_diff_density_max         1.917
_refine_diff_density_min         -1.096
_refine_diff_density_rms         0.081
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1023
_refine_ls_number_reflns         14994
_refine_ls_number_restraints     1116
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0553
_refine_ls_restrained_S_all      1.225
_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)+(0.0621P)²+5.8445P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1375
_refine_ls_wR_factor_ref         0.1478
_refine_special_details          ?
_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. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F15, C72
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
C72 \\sim F15: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01
Uanis(F2) \\sim Ueq, Uanis(F15) \\sim Ueq, Uanis(F13) \\sim Ueq, Uanis(F25)
\\sim Ueq, Uanis(F26) \\sim Ueq, Uanis(F27) \\sim Ueq, Uanis(F24) \\sim Ueq,
Uanis(F23) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
4. Others
 Fixed Sof: F26(0.75) F28(0.75) F24(0.75) F23(0.25) F27(0.25) F25(0.25)
5.a Ternary CH refined with riding coordinates:
 C7(H7), C45(H45), C21(H21)
5.b Secondary CH2 refined with riding coordinates:
 C44(H44A,H44B), C46(H46A,H46B)
5.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C55(H55), C19(H19), C63(H63), C59(H59), C29(H29), C80(H80),
 C67(H67), C71(H71), C53(H53), C39(H39), C51(H51), C2(H2), C6(H6), C61(H61),
 C69(H69), C75(H75), C30(H30), C33(H33), C27(H27), C41(H41), C42(H42), C32(H32),
  C3(H3), C4(H4), C31(H31), C23(H23), C78(H78), C5(H5), C40(H40), C13(H13),
 C11(H11), C26(H26), C24(H24), C12(H12), C9(H9), C25(H25), C10(H10)
5.d Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C34(H34A,H34B,H34C), C37(H37A,H37B,H37C), C49(H49A,H49B,
 H49C), C47(H47A,H47B,H47C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.19763(3) 0.79961(2) 0.79361(2) 0.02444(8) Uani 1 1 d . U . . .
F21 F 0.7040(3) -0.02742(12) 0.82539(14) 0.0537(6) Uani 1 1 d . U . . .
F6 F 0.6067(3) 0.45532(14) 0.65529(11) 0.0553(6) Uani 1 1 d . U . . .
F5 F 0.4296(3) 0.36683(14) 0.65567(13) 0.0617(7) Uani 1 1 d . U . . .
F20 F 0.4838(3) -0.06272(13) 0.81709(15) 0.0649(7) Uani 1 1 d . U . . .
F4 F 0.4553(3) 0.47409(15) 0.71791(12) 0.0599(7) Uani 1 1 d . U . . .
F22 F 0.6059(4) -0.03511(14) 0.91400(14) 0.0709(8) Uani 1 1 d . U . . .
N2 N 0.2592(3) 0.70946(14) 0.73668(12) 0.0238(5) Uani 1 1 d . U . . .
N1 N 0.2032(3) 0.86529(15) 0.72718(14) 0.0319(6) Uani 1 1 d . U . . .
N3 N 0.1969(3) 0.73146(14) 0.85954(12) 0.0244(5) Uani 1 1 d . U . . .
F18 F 1.1890(3) 0.43626(15) 0.90107(15) 0.0750(9) Uani 1 1 d . U . . .
F7 F 0.2779(3) 0.11846(18) 0.61360(16) 0.0814(9) Uani 1 1 d . U . . .
F16 F 1.2827(3) 0.13047(17) 0.77480(17) 0.0808(10) Uani 1 1 d . U . . .
F17 F 1.2872(3) 0.42640(15) 0.81389(14) 0.0729(8) Uani 1 1 d . U . . .
F9 F 0.3242(4) 0.04355(16) 0.53364(15) 0.0933(12) Uani 1 1 d . U . . .
F19 F 1.3597(3) 0.38957(16) 0.89842(18) 0.0884(11) Uani 1 1 d . U . . .
F1 F 0.7020(4) 0.53484(16) 0.94227(14) 0.0839(10) Uani 1 1 d . U . . .
F8 F 0.3373(3) 0.15484(18) 0.52420(16) 0.0920(12) Uani 1 1 d . U . . .
C16 C 0.1662(3) 0.65964(16) 0.61807(15) 0.0239(6) Uani 1 1 d . U . . .
C36 C 0.2521(3) 0.67776(17) 0.84315(15) 0.0277(7) Uani 1 1 d . U . . .
C7 C 0.5223(3) 0.78667(17) 0.70382(15) 0.0273(6) Uani 1 1 d . U . . .
H7 H 0.475805 0.812108 0.738505 0.033 Uiso 1 1 calc R . . . .
C15 C 0.2789(3) 0.70072(16) 0.66659(15) 0.0232(6) Uani 1 1 d . U . . .
F26 F 0.5192(4) 0.2162(3) 1.03289(19) 0.0650(10) Uani 0.75 1 d . U P A 1
C14 C 0.4058(3) 0.73733(16) 0.64897(15) 0.0241(6) Uani 1 1 d . U . . .
C1 C 0.5987(3) 0.74200(18) 0.73998(16) 0.0289(7) Uani 1 1 d . U . . .
C17 C 0.1852(3) 0.65195(17) 0.55024(15) 0.0255(6) Uani 1 1 d . U . . .
H17 H 0.109834 0.623757 0.516488 0.031 Uiso 1 1 calc R . . . .
C35 C 0.2856(3) 0.66443(17) 0.77225(15) 0.0252(6) Uani 1 1 d . U . . .
C18 C 0.3112(3) 0.68438(17) 0.53093(15) 0.0263(6) Uani 1 1 d . U . . .
C55 C 0.6338(3) 0.33683(18) 0.73918(16) 0.0283(7) Uani 1 1 d . U . . .
H55 H 0.609402 0.306916 0.694885 0.034 Uiso 1 1 calc R . . . .
C19 C 0.4200(3) 0.72788(17) 0.58052(15) 0.0262(6) Uani 1 1 d . U . . .
H19 H 0.505560 0.751603 0.567464 0.031 Uiso 1 1 calc R . . . .
C20 C 0.3294(4) 0.6728(2) 0.45733(16) 0.0332(7) Uani 1 1 d . U . . .
H20A H 0.329798 0.621504 0.440706 0.050 Uiso 1 1 calc GR . . . .
H20B H 0.417747 0.706043 0.452019 0.050 Uiso 1 1 calc GR . . . .
H20C H 0.252527 0.683403 0.431454 0.050 Uiso 1 1 calc GR . . . .
C63 C 0.5792(3) 0.20705(19) 0.87516(16) 0.0306(7) Uani 1 1 d . U . . .
H63 H 0.574022 0.256586 0.880606 0.037 Uiso 1 1 calc R . . . .
C58 C 0.6511(3) 0.18038(18) 0.82468(16) 0.0281(7) Uani 1 1 d . U . . .
C44 C 0.2373(4) 0.87976(18) 0.93159(16) 0.0325(7) Uani 1 1 d . U . . .
H44A H 0.332686 0.875624 0.927420 0.039 Uiso 1 1 calc R . . . .
H44B H 0.244410 0.925864 0.964692 0.039 Uiso 1 1 calc R . . . .
C28 C 0.0278(3) 0.54964(18) 0.65717(16) 0.0286(7) Uani 1 1 d . U . . .
C54 C 0.5986(4) 0.40305(19) 0.75188(17) 0.0322(7) Uani 1 1 d . U . . .
C59 C 0.6505(3) 0.10605(18) 0.81876(17) 0.0300(7) Uani 1 1 d . U . . .
H59 H 0.693215 0.084111 0.783756 0.036 Uiso 1 1 calc R . . . .
C29 C -0.0230(4) 0.5319(2) 0.71519(18) 0.0357(8) Uani 1 1 d . U . . .
H29 H -0.054856 0.566928 0.744473 0.043 Uiso 1 1 calc R . . . .
C80 C 0.5536(4) 0.16356(18) 0.66787(18) 0.0380(8) Uani 1 1 d . U . . .
H80 H 0.483988 0.162292 0.696735 0.046 Uiso 1 1 calc R . . . .
F10 F 0.8142(5) 0.1641(2) 0.47297(15) 0.1059(13) Uani 1 1 d . U . . .
C45 C 0.1665(4) 0.88368(19) 0.86267(16) 0.0329(7) Uani 1 1 d . U . . .
H45 H 0.216400 0.931294 0.851511 0.039 Uiso 1 1 calc R . . . .
C66 C 0.9070(3) 0.24159(18) 0.79580(15) 0.0286(7) Uani 1 1 d . U . . .
C21 C 0.0285(3) 0.62363(18) 0.63989(16) 0.0276(7) Uani 1 1 d . U . . .
H21 H 0.020791 0.656753 0.682643 0.033 Uiso 1 1 calc R . . . .
C67 C 1.0058(4) 0.30971(19) 0.82127(16) 0.0313(7) Uani 1 1 d . U . . .
H67 H 0.975035 0.353128 0.829863 0.038 Uiso 1 1 calc R . . . .
C50 C 0.7037(3) 0.31221(18) 0.78890(16) 0.0290(7) Uani 1 1 d . U . . .
C38 C 0.1366(3) 0.74256(18) 0.92089(15) 0.0290(7) Uani 1 1 d . U . . .
C34 C 0.3396(3) 0.59987(17) 0.74831(16) 0.0279(7) Uani 1 1 d . U . . .
H34A H 0.349414 0.595863 0.700399 0.042 Uiso 1 1 calc GR . . . .
H34B H 0.274521 0.554670 0.754386 0.042 Uiso 1 1 calc GR . . . .
H34C H 0.430502 0.606650 0.774403 0.042 Uiso 1 1 calc GR . . . .
F28 F 0.3980(7) 0.2509(4) 0.9603(3) 0.093(2) Uani 0.75 1 d . U P A 1
C71 C 0.9612(4) 0.18076(19) 0.78359(17) 0.0334(7) Uani 1 1 d . U . . .
H71 H 0.898863 0.133220 0.766039 0.040 Uiso 1 1 calc R . . . .
C53 C 0.6347(4) 0.44960(19) 0.81493(17) 0.0353(8) Uani 1 1 d . U . . .
H53 H 0.611397 0.495231 0.823609 0.042 Uiso 1 1 calc R . . . .
C37 C 0.2859(5) 0.6291(2) 0.88808(18) 0.0417(9) Uani 1 1 d . U . . .
H37A H 0.284359 0.651880 0.935126 0.062 Uiso 1 1 calc GR . . . .
H37B H 0.378635 0.622871 0.882848 0.062 Uiso 1 1 calc GR . . . .
H37C H 0.216887 0.580831 0.875709 0.062 Uiso 1 1 calc GR . . . .
F11 F 0.9087(4) 0.1062(2) 0.5326(2) 0.1031(12) Uani 1 1 d . U . . .
F12 F 0.9644(5) 0.2238(2) 0.55400(18) 0.1173(16) Uani 1 1 d . U . . .
C22 C -0.0969(3) 0.6196(2) 0.58880(16) 0.0316(7) Uani 1 1 d . U . . .
C39 C 0.0492(4) 0.6832(2) 0.94005(17) 0.0365(8) Uani 1 1 d . U . . .
H39 H 0.034854 0.634511 0.914460 0.044 Uiso 1 1 calc R . . . .
C51 C 0.7397(4) 0.36092(18) 0.85252(17) 0.0320(7) Uani 1 1 d . U . . .
H51 H 0.789074 0.347674 0.888124 0.038 Uiso 1 1 calc R . . . .
C68 C 1.1474(4) 0.3161(2) 0.83445(16) 0.0338(7) Uani 1 1 d . U . . .
F2 F 0.6986(5) 0.44078(18) 0.98046(15) 0.0994(10) Uani 1 1 d . U . . .
C60 C 0.5898(3) 0.06352(18) 0.86215(17) 0.0311(7) Uani 1 1 d . U . . .
C62 C 0.5148(4) 0.1638(2) 0.91786(17) 0.0334(7) Uani 1 1 d . U . . .
C43 C 0.1572(3) 0.81492(18) 0.95678(15) 0.0289(7) Uani 1 1 d . U . . .
C2 C 0.6430(3) 0.68481(19) 0.70450(17) 0.0319(7) Uani 1 1 d . U . . .
H2 H 0.625017 0.672776 0.656607 0.038 Uiso 1 1 calc R . . . .
C6 C 0.6270(4) 0.7588(2) 0.81045(17) 0.0362(8) Uani 1 1 d . U . . .
H6 H 0.598478 0.798110 0.835495 0.043 Uiso 1 1 calc R . . . .
C61 C 0.5208(3) 0.09151(19) 0.91237(17) 0.0334(7) Uani 1 1 d . U . . .
H61 H 0.479200 0.062194 0.941942 0.040 Uiso 1 1 calc R . . . .
C69 C 1.1986(4) 0.2552(2) 0.82185(17) 0.0373(8) Uani 1 1 d . U . . .
H69 H 1.295335 0.259657 0.830423 0.045 Uiso 1 1 calc R . . . .
C75 C 0.7892(4) 0.19025(19) 0.65066(17) 0.0373(8) Uani 1 1 d . U . . .
H75 H 0.885543 0.208955 0.667513 0.045 Uiso 1 1 calc R . . . .
C74 C 0.6928(4) 0.19120(17) 0.69636(17) 0.0328(7) Uani 1 1 d . U . . .
C30 C -0.0278(4) 0.4641(2) 0.7310(2) 0.0435(9) Uani 1 1 d . U . . .
H30 H -0.062519 0.452846 0.770853 0.052 Uiso 1 1 calc R . . . .
C52 C 0.7059(4) 0.42733(18) 0.86501(17) 0.0345(7) Uani 1 1 d . U . . .
C33 C 0.0749(4) 0.49751(19) 0.61517(17) 0.0343(7) Uani 1 1 d . U . . .
H33 H 0.110261 0.508549 0.575388 0.041 Uiso 1 1 calc R . . . .
F3 F 0.8807(4) 0.5003(2) 0.9510(2) 0.1250(17) Uani 1 1 d . U . . .
C70 C 1.1025(4) 0.1868(2) 0.79603(18) 0.0381(8) Uani 1 1 d . U . . .
C8 C 0.6203(4) 0.84798(18) 0.67846(16) 0.0319(7) Uani 1 1 d . U . . .
C27 C -0.1158(4) 0.6843(3) 0.5740(2) 0.0473(9) Uani 1 1 d . U . . .
H27 H -0.050498 0.730101 0.594857 0.057 Uiso 1 1 calc R . . . .
C79 C 0.5123(5) 0.1376(2) 0.5983(2) 0.0490(10) Uani 1 1 d . U . . .
C41 C 0.0062(4) 0.7661(2) 1.03344(18) 0.0427(9) Uani 1 1 d . U . . .
H41 H -0.037238 0.774503 1.072646 0.051 Uiso 1 1 calc R . . . .
C42 C 0.0913(4) 0.8248(2) 1.01405(16) 0.0363(8) Uani 1 1 d . U . . .
H42 H 0.105700 0.873194 1.040223 0.044 Uiso 1 1 calc R . . . .
C64 C 0.4405(4) 0.1954(2) 0.9714(2) 0.0439(9) Uani 1 1 d . U . . .
F13 F 1.0815(4) 0.0716(2) 0.7290(2) 0.1246(12) Uani 1 1 d . U . . .
C73 C 1.2465(4) 0.3913(2) 0.8622(2) 0.0450(9) Uani 1 1 d . U . . .
C48 C 0.2213(4) 0.9091(2) 0.69554(18) 0.0371(8) Uani 1 1 d . U . . .
C46 C 0.0148(4) 0.8807(2) 0.85942(19) 0.0465(10) Uani 1 1 d . U . . .
H46A H -0.036812 0.832634 0.867910 0.056 Uiso 1 1 calc R . . . .
H46B H -0.020768 0.883339 0.813288 0.056 Uiso 1 1 calc R . . . .
F24 F 0.3308(5) 0.1453(3) 0.9833(3) 0.0896(13) Uani 0.75 1 d . U P A 1
C32 C 0.0705(4) 0.4298(2) 0.6311(2) 0.0423(9) Uani 1 1 d . U . . .
H32 H 0.103566 0.394886 0.602322 0.051 Uiso 1 1 calc R . . . .
C3 C 0.7131(4) 0.6452(2) 0.73818(19) 0.0382(8) Uani 1 1 d . U . . .
H3 H 0.743062 0.606261 0.713314 0.046 Uiso 1 1 calc R . . . .
C4 C 0.7398(4) 0.6620(2) 0.8081(2) 0.0443(9) Uani 1 1 d . U . . .
H4 H 0.787859 0.634832 0.831191 0.053 Uiso 1 1 calc R . . . .
C31 C 0.0184(4) 0.4125(2) 0.6884(2) 0.0461(9) Uani 1 1 d . U . . .
H31 H 0.014123 0.365611 0.698680 0.055 Uiso 1 1 calc R . . . .
C65 C 0.5975(4) -0.0144(2) 0.8547(2) 0.0415(8) Uani 1 1 d . U . . .
C23 C -0.1933(4) 0.5536(2) 0.55818(19) 0.0439(9) Uani 1 1 d . U . . .
H23 H -0.181851 0.508584 0.567804 0.053 Uiso 1 1 calc R . . . .
C56 C 0.5218(4) 0.4246(2) 0.69620(18) 0.0394(8) Uani 1 1 d . U . . .
C78 C 0.6122(5) 0.1373(2) 0.5549(2) 0.0539(11) Uani 1 1 d . U . . .
H78 H 0.584933 0.119509 0.507620 0.065 Uiso 1 1 calc R . . . .
C5 C 0.6958(4) 0.7189(2) 0.84404(19) 0.0438(9) Uani 1 1 d . U . . .
H5 H 0.713079 0.730369 0.891949 0.053 Uiso 1 1 calc R . . . .
C40 C -0.0168(4) 0.6949(2) 0.99638(18) 0.0440(9) Uani 1 1 d . U . . .
H40 H -0.077174 0.654589 1.009401 0.053 Uiso 1 1 calc R . . . .
C76 C 0.7493(5) 0.1628(2) 0.58113(19) 0.0466(9) Uani 1 1 d . U . . .
B02N B 0.7384(4) 0.2317(2) 0.77696(18) 0.0286(7) Uani 1 1 d . U . . .
C13 C 0.5700(5) 0.9026(2) 0.6592(2) 0.0573(12) Uani 1 1 d . U . . .
H13 H 0.474656 0.900246 0.660669 0.069 Uiso 1 1 calc R . . . .
F15 F 1.1402(5) 0.0845(3) 0.8331(3) 0.1284(14) Uani 1 1 d . U . . .
C72 C 1.1509(5) 0.1189(3) 0.7821(3) 0.0687(13) Uani 1 1 d . U . . .
C11 C 0.7893(5) 0.9648(3) 0.6337(3) 0.0721(16) Uani 1 1 d . U . . .
H11 H 0.847917 1.004490 0.619009 0.086 Uiso 1 1 calc R . . . .
C81 C 0.3648(6) 0.1144(3) 0.5682(2) 0.0675(14) Uani 1 1 d . U . . .
C57 C 0.7448(5) 0.4750(2) 0.9345(2) 0.0499(10) Uani 1 1 d . U . . .
C49 C 0.2508(6) 0.9670(2) 0.6569(2) 0.0571(12) Uani 1 1 d . U . . .
H49A H 0.290973 0.949872 0.616861 0.086 Uiso 1 1 calc GR . . . .
H49B H 0.316954 1.011358 0.684993 0.086 Uiso 1 1 calc GR . . . .
H49C H 0.164354 0.978602 0.642892 0.086 Uiso 1 1 calc GR . . . .
C47 C -0.0147(6) 0.9429(3) 0.9102(2) 0.0716(16) Uani 1 1 d . U . . .
H47A H 0.042719 0.990725 0.905028 0.107 Uiso 1 1 calc GR . . . .
H47B H 0.007610 0.936556 0.956146 0.107 Uiso 1 1 calc GR . . . .
H47C H -0.113210 0.941310 0.901759 0.107 Uiso 1 1 calc GR . . . .
C26 C -0.2297(5) 0.6832(3) 0.5289(2) 0.0640(13) Uani 1 1 d . U . . .
H26 H -0.241374 0.727904 0.518573 0.077 Uiso 1 1 calc R . . . .
C24 C -0.3068(4) 0.5527(3) 0.5134(2) 0.0617(12) Uani 1 1 d . U . . .
H24 H -0.372262 0.507020 0.492479 0.074 Uiso 1 1 calc R . . . .
C12 C 0.6540(6) 0.9612(2) 0.6376(2) 0.0608(12) Uani 1 1 d . U . . .
H12 H 0.616335 0.998670 0.625577 0.073 Uiso 1 1 calc R . . . .
C77 C 0.8594(6) 0.1642(3) 0.5364(2) 0.0622(13) Uani 1 1 d . U . . .
C9 C 0.7563(5) 0.8523(3) 0.6745(3) 0.0738(17) Uani 1 1 d . U . . .
H9 H 0.795229 0.815718 0.687691 0.089 Uiso 1 1 calc R . . . .
C25 C -0.3249(5) 0.6169(4) 0.4994(2) 0.0681(14) Uani 1 1 d . U . . .
H25 H -0.403517 0.615848 0.469210 0.082 Uiso 1 1 calc R . . . .
C10 C 0.8392(6) 0.9102(4) 0.6512(4) 0.112(3) Uani 1 1 d . U . . .
H10 H 0.933427 0.911433 0.647514 0.134 Uiso 1 1 calc R . . . .
F23 F 0.3013(10) 0.1695(6) 0.9540(5) 0.049(2) Uani 0.25 1 d . U P A 2
F27 F 0.4632(13) 0.2687(8) 0.9782(7) 0.053(3) Uani 0.25 1 d . U P A 2
F25 F 0.4670(12) 0.1838(6) 1.0286(5) 0.048(2) Uani 0.25 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 N2 2.153(2) . ?
Pd1 N1 2.005(3) . ?
Pd1 N3 2.036(3) . ?
Pd1 C45 2.041(3) . ?
F21 C65 1.324(5) . ?
F6 C56 1.349(5) . ?
F5 C56 1.333(5) . ?
F20 C65 1.341(5) . ?
F4 C56 1.325(4) . ?
F22 C65 1.341(4) . ?
N2 C15 1.443(4) . ?
N2 C35 1.284(4) . ?
N1 C48 1.138(4) . ?
N3 C36 1.292(4) . ?
N3 C38 1.440(4) . ?
F18 C73 1.334(5) . ?
F7 C81 1.331(7) . ?
F16 C72 1.311(6) . ?
F17 C73 1.327(5) . ?
F9 C81 1.350(6) . ?
F19 C73 1.310(5) . ?
F1 C57 1.310(5) . ?
F8 C81 1.341(5) . ?
C16 C15 1.395(4) . ?
C16 C17 1.397(4) . ?
C16 C21 1.524(4) . ?
C36 C35 1.502(4) . ?
C36 C37 1.495(5) . ?
C7 H7 1.0000 . ?
C7 C14 1.528(4) . ?
C7 C1 1.524(5) . ?
C7 C8 1.531(5) . ?
C15 C14 1.402(4) . ?
F26 C64 1.354(6) . ?
C14 C19 1.397(4) . ?
C1 C2 1.389(5) . ?
C1 C6 1.399(5) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(4) . ?
C35 C34 1.491(4) . ?
C18 C19 1.395(4) . ?
C18 C20 1.508(4) . ?
C55 H55 0.9500 . ?
C55 C54 1.386(5) . ?
C55 C50 1.399(5) . ?
C19 H19 0.9500 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C63 H63 0.9500 . ?
C63 C58 1.400(5) . ?
C63 C62 1.397(5) . ?
C58 C59 1.405(5) . ?
C58 B02N 1.656(5) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.539(5) . ?
C44 C43 1.502(5) . ?
C28 C29 1.392(5) . ?
C28 C21 1.520(5) . ?
C28 C33 1.395(5) . ?
C54 C53 1.382(5) . ?
C54 C56 1.493(5) . ?
C59 H59 0.9500 . ?
C59 C60 1.387(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.385(5) . ?
C80 H80 0.9500 . ?
C80 C74 1.393(5) . ?
C80 C79 1.400(5) . ?
F10 C77 1.329(5) . ?
C45 H45 1.0000 . ?
C45 C46 1.504(5) . ?
C66 C67 1.402(5) . ?
C66 C71 1.397(5) . ?
C66 B02N 1.656(5) . ?
C21 H21 1.0000 . ?
C21 C22 1.537(4) . ?
C67 H67 0.9500 . ?
C67 C68 1.393(5) . ?
C50 C51 1.408(4) . ?
C50 B02N 1.645(5) . ?
C38 C39 1.390(5) . ?
C38 C43 1.398(5) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
F28 C64 1.289(6) . ?
C71 H71 0.9500 . ?
C71 C70 1.389(5) . ?
C53 H53 0.9500 . ?
C53 C52 1.385(5) . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
F11 C77 1.318(6) . ?
F12 C77 1.312(6) . ?
C22 C27 1.381(5) . ?
C22 C23 1.383(5) . ?
C39 H39 0.9500 . ?
C39 C40 1.385(5) . ?
C51 H51 0.9500 . ?
C51 C52 1.383(5) . ?
C68 C69 1.381(5) . ?
C68 C73 1.504(5) . ?
F2 C57 1.292(5) . ?
C60 C61 1.386(5) . ?
C60 C65 1.495(5) . ?
C62 C61 1.386(5) . ?
C62 C64 1.496(5) . ?
C43 C42 1.396(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.385(5) . ?
C6 H6 0.9500 . ?
C6 C5 1.379(5) . ?
C61 H61 0.9500 . ?
C69 H69 0.9500 . ?
C69 C70 1.394(5) . ?
C75 H75 0.9500 . ?
C75 C74 1.401(5) . ?
C75 C76 1.401(5) . ?
C74 B02N 1.651(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.388(6) . ?
C52 C57 1.496(5) . ?
C33 H33 0.9500 . ?
C33 C32 1.385(5) . ?
F3 C57 1.316(6) . ?
C70 C72 1.488(6) . ?
C8 C13 1.372(5) . ?
C8 C9 1.357(6) . ?
C27 H27 0.9500 . ?
C27 C26 1.396(6) . ?
C79 C78 1.394(7) . ?
C79 C81 1.475(6) . ?
C41 H41 0.9500 . ?
C41 C42 1.373(5) . ?
C41 C40 1.384(6) . ?
C42 H42 0.9500 . ?
C64 F24 1.339(6) . ?
C64 F23 1.350(11) . ?
C64 F27 1.343(15) . ?
C64 F25 1.244(11) . ?
F13 C72 1.291(6) . ?
C48 C49 1.460(5) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.535(6) . ?
C32 H32 0.9500 . ?
C32 C31 1.382(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.387(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.386(6) . ?
C31 H31 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.389(6) . ?
C78 H78 0.9500 . ?
C78 C76 1.362(7) . ?
C5 H5 0.9500 . ?
C40 H40 0.9500 . ?
C76 C77 1.491(7) . ?
C13 H13 0.9500 . ?
C13 C12 1.391(6) . ?
F15 C72 1.326(7) . ?
C11 H11 0.9500 . ?
C11 C12 1.352(7) . ?
C11 C10 1.357(8) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C26 H26 0.9500 . ?
C26 C25 1.377(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.364(8) . ?
C12 H12 0.9500 . ?
C9 H9 0.9500 . ?
C9 C10 1.395(7) . ?
C25 H25 0.9500 . ?
C10 H10 0.9500 . ?

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
N1 Pd1 N2 100.98(10) . . ?
N1 Pd1 N3 178.05(11) . . ?
N1 Pd1 C45 87.02(12) . . ?
N3 Pd1 N2 77.27(10) . . ?
N3 Pd1 C45 94.60(12) . . ?
C45 Pd1 N2 168.69(12) . . ?
C15 N2 Pd1 125.12(19) . . ?
C35 N2 Pd1 113.3(2) . . ?
C35 N2 C15 121.4(3) . . ?
C48 N1 Pd1 170.6(3) . . ?
C36 N3 Pd1 116.6(2) . . ?
C36 N3 C38 122.1(3) . . ?
C38 N3 Pd1 121.3(2) . . ?
C15 C16 C17 117.9(3) . . ?
C15 C16 C21 119.9(3) . . ?
C17 C16 C21 122.1(3) . . ?
N3 C36 C35 115.8(3) . . ?
N3 C36 C37 126.1(3) . . ?
C37 C36 C35 118.1(3) . . ?
C14 C7 H7 106.0 . . ?
C14 C7 C8 112.8(3) . . ?
C1 C7 H7 106.0 . . ?
C1 C7 C14 112.1(3) . . ?
C1 C7 C8 113.1(3) . . ?
C8 C7 H7 106.0 . . ?
C16 C15 N2 118.1(3) . . ?
C16 C15 C14 122.0(3) . . ?
C14 C15 N2 119.8(3) . . ?
C15 C14 C7 120.0(3) . . ?
C19 C14 C7 122.1(3) . . ?
C19 C14 C15 117.9(3) . . ?
C2 C1 C7 121.5(3) . . ?
C2 C1 C6 118.5(3) . . ?
C6 C1 C7 120.0(3) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 C16 121.7(3) . . ?
C18 C17 H17 119.2 . . ?
N2 C35 C36 115.5(3) . . ?
N2 C35 C34 125.8(3) . . ?
C34 C35 C36 118.6(3) . . ?
C17 C18 C19 118.9(3) . . ?
C17 C18 C20 120.2(3) . . ?
C19 C18 C20 120.8(3) . . ?
C54 C55 H55 118.6 . . ?
C54 C55 C50 122.7(3) . . ?
C50 C55 H55 118.6 . . ?
C14 C19 H19 119.3 . . ?
C18 C19 C14 121.4(3) . . ?
C18 C19 H19 119.3 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C58 C63 H63 118.6 . . ?
C62 C63 H63 118.6 . . ?
C62 C63 C58 122.7(3) . . ?
C63 C58 C59 115.0(3) . . ?
C63 C58 B02N 124.0(3) . . ?
C59 C58 B02N 120.9(3) . . ?
H44A C44 H44B 108.0 . . ?
C45 C44 H44A 109.3 . . ?
C45 C44 H44B 109.3 . . ?
C43 C44 H44A 109.3 . . ?
C43 C44 H44B 109.3 . . ?
C43 C44 C45 111.4(3) . . ?
C29 C28 C21 120.2(3) . . ?
C29 C28 C33 118.4(3) . . ?
C33 C28 C21 121.4(3) . . ?
C55 C54 C56 119.3(3) . . ?
C53 C54 C55 121.1(3) . . ?
C53 C54 C56 119.6(3) . . ?
C58 C59 H59 118.8 . . ?
C60 C59 C58 122.4(3) . . ?
C60 C59 H59 118.8 . . ?
C28 C29 H29 119.4 . . ?
C30 C29 C28 121.1(4) . . ?
C30 C29 H29 119.4 . . ?
C74 C80 H80 118.8 . . ?
C74 C80 C79 122.5(4) . . ?
C79 C80 H80 118.8 . . ?
Pd1 C45 H45 107.8 . . ?
C44 C45 Pd1 106.5(2) . . ?
C44 C45 H45 107.8 . . ?
C46 C45 Pd1 111.5(2) . . ?
C46 C45 C44 115.1(3) . . ?
C46 C45 H45 107.8 . . ?
C67 C66 B02N 124.1(3) . . ?
C71 C66 C67 115.1(3) . . ?
C71 C66 B02N 120.8(3) . . ?
C16 C21 H21 106.4 . . ?
C16 C21 C22 112.1(3) . . ?
C28 C21 C16 111.6(3) . . ?
C28 C21 H21 106.4 . . ?
C28 C21 C22 113.3(3) . . ?
C22 C21 H21 106.4 . . ?
C66 C67 H67 118.8 . . ?
C68 C67 C66 122.5(3) . . ?
C68 C67 H67 118.8 . . ?
C55 C50 C51 114.9(3) . . ?
C55 C50 B02N 124.1(3) . . ?
C51 C50 B02N 121.0(3) . . ?
C39 C38 N3 120.4(3) . . ?
C39 C38 C43 121.1(3) . . ?
C43 C38 N3 118.2(3) . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C66 C71 H71 118.6 . . ?
C70 C71 C66 122.8(3) . . ?
C70 C71 H71 118.6 . . ?
C54 C53 H53 121.2 . . ?
C54 C53 C52 117.6(3) . . ?
C52 C53 H53 121.2 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C27 C22 C21 118.9(3) . . ?
C27 C22 C23 118.8(4) . . ?
C23 C22 C21 122.3(3) . . ?
C38 C39 H39 119.9 . . ?
C40 C39 C38 120.1(3) . . ?
C40 C39 H39 119.9 . . ?
C50 C51 H51 118.8 . . ?
C52 C51 C50 122.3(3) . . ?
C52 C51 H51 118.8 . . ?
C67 C68 C73 119.1(3) . . ?
C69 C68 C67 121.4(3) . . ?
C69 C68 C73 119.5(3) . . ?
C59 C60 C65 119.7(3) . . ?
C61 C60 C59 121.4(3) . . ?
C61 C60 C65 118.9(3) . . ?
C63 C62 C64 120.5(3) . . ?
C61 C62 C63 120.8(3) . . ?
C61 C62 C64 118.7(3) . . ?
C38 C43 C44 121.2(3) . . ?
C42 C43 C44 121.2(3) . . ?
C42 C43 C38 117.3(3) . . ?
C1 C2 H2 119.6 . . ?
C3 C2 C1 120.7(3) . . ?
C3 C2 H2 119.6 . . ?
C1 C6 H6 119.6 . . ?
C5 C6 C1 120.8(3) . . ?
C5 C6 H6 119.6 . . ?
C60 C61 H61 121.2 . . ?
C62 C61 C60 117.5(3) . . ?
C62 C61 H61 121.2 . . ?
C68 C69 H69 121.4 . . ?
C68 C69 C70 117.3(3) . . ?
C70 C69 H69 121.4 . . ?
C74 C75 H75 118.7 . . ?
C76 C75 H75 118.7 . . ?
C76 C75 C74 122.7(4) . . ?
C80 C74 C75 115.4(3) . . ?
C80 C74 B02N 121.5(3) . . ?
C75 C74 B02N 122.7(3) . . ?
C29 C30 H30 120.1 . . ?
C29 C30 C31 119.8(4) . . ?
C31 C30 H30 120.1 . . ?
C53 C52 C57 119.7(3) . . ?
C51 C52 C53 121.3(3) . . ?
C51 C52 C57 119.0(3) . . ?
C28 C33 H33 119.8 . . ?
C32 C33 C28 120.4(3) . . ?
C32 C33 H33 119.8 . . ?
C71 C70 C69 121.0(4) . . ?
C71 C70 C72 119.1(4) . . ?
C69 C70 C72 119.9(4) . . ?
C13 C8 C7 119.0(3) . . ?
C9 C8 C7 123.6(3) . . ?
C9 C8 C13 117.4(4) . . ?
C22 C27 H27 119.6 . . ?
C22 C27 C26 120.7(5) . . ?
C26 C27 H27 119.6 . . ?
C80 C79 C81 122.0(5) . . ?
C78 C79 C80 120.0(4) . . ?
C78 C79 C81 117.9(4) . . ?
C42 C41 H41 119.7 . . ?
C42 C41 C40 120.6(3) . . ?
C40 C41 H41 119.7 . . ?
C43 C42 H42 119.2 . . ?
C41 C42 C43 121.6(3) . . ?
C41 C42 H42 119.2 . . ?
F26 C64 C62 112.0(3) . . ?
F28 C64 F26 107.7(5) . . ?
F28 C64 C62 115.1(4) . . ?
F28 C64 F24 107.3(5) . . ?
F24 C64 F26 100.8(4) . . ?
F24 C64 C62 112.9(4) . . ?
F23 C64 C62 111.0(5) . . ?
F27 C64 C62 111.9(7) . . ?
F27 C64 F23 103.1(8) . . ?
F25 C64 C62 116.1(6) . . ?
F25 C64 F23 106.5(8) . . ?
F25 C64 F27 107.2(9) . . ?
F18 C73 C68 112.5(3) . . ?
F17 C73 F18 104.6(4) . . ?
F17 C73 C68 112.3(3) . . ?
F19 C73 F18 106.7(4) . . ?
F19 C73 F17 106.6(3) . . ?
F19 C73 C68 113.4(4) . . ?
N1 C48 C49 177.3(5) . . ?
C45 C46 H46A 108.8 . . ?
C45 C46 H46B 108.8 . . ?
C45 C46 C47 113.7(4) . . ?
H46A C46 H46B 107.7 . . ?
C47 C46 H46A 108.8 . . ?
C47 C46 H46B 108.8 . . ?
C33 C32 H32 119.7 . . ?
C31 C32 C33 120.6(4) . . ?
C31 C32 H32 119.7 . . ?
C2 C3 H3 119.9 . . ?
C2 C3 C4 120.2(4) . . ?
C4 C3 H3 119.9 . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.6(4) . . ?
C5 C4 H4 120.2 . . ?
C30 C31 H31 120.2 . . ?
C32 C31 C30 119.6(4) . . ?
C32 C31 H31 120.2 . . ?
F21 C65 F20 105.7(3) . . ?
F21 C65 F22 106.9(3) . . ?
F21 C65 C60 113.8(3) . . ?
F20 C65 C60 112.0(3) . . ?
F22 C65 F20 105.3(3) . . ?
F22 C65 C60 112.5(3) . . ?
C22 C23 H23 119.8 . . ?
C22 C23 C24 120.4(4) . . ?
C24 C23 H23 119.8 . . ?
F6 C56 C54 112.5(3) . . ?
F5 C56 F6 104.9(3) . . ?
F5 C56 C54 112.4(3) . . ?
F4 C56 F6 105.2(3) . . ?
F4 C56 F5 107.8(3) . . ?
F4 C56 C54 113.4(3) . . ?
C79 C78 H78 120.5 . . ?
C76 C78 C79 119.0(4) . . ?
C76 C78 H78 120.5 . . ?
C6 C5 C4 120.2(4) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
C39 C40 H40 120.4 . . ?
C41 C40 C39 119.2(4) . . ?
C41 C40 H40 120.4 . . ?
C75 C76 C77 118.9(4) . . ?
C78 C76 C75 120.4(4) . . ?
C78 C76 C77 120.7(4) . . ?
C66 B02N C58 109.5(3) . . ?
C50 B02N C58 109.4(3) . . ?
C50 B02N C66 111.2(3) . . ?
C50 B02N C74 108.6(3) . . ?
C74 B02N C58 110.6(3) . . ?
C74 B02N C66 107.6(3) . . ?
C8 C13 H13 118.9 . . ?
C8 C13 C12 122.2(5) . . ?
C12 C13 H13 118.9 . . ?
F16 C72 C70 114.8(5) . . ?
F16 C72 F15 103.3(5) . . ?
F13 C72 F16 106.6(4) . . ?
F13 C72 C70 113.1(4) . . ?
F13 C72 F15 106.8(6) . . ?
F15 C72 C70 111.5(4) . . ?
C12 C11 H11 120.9 . . ?
C12 C11 C10 118.3(4) . . ?
C10 C11 H11 120.9 . . ?
F7 C81 F9 105.2(4) . . ?
F7 C81 F8 106.8(5) . . ?
F7 C81 C79 113.3(4) . . ?
F9 C81 C79 112.5(5) . . ?
F8 C81 F9 105.9(4) . . ?
F8 C81 C79 112.4(4) . . ?
F1 C57 C52 114.5(3) . . ?
F1 C57 F3 103.7(4) . . ?
F2 C57 F1 106.4(4) . . ?
F2 C57 C52 113.0(3) . . ?
F2 C57 F3 107.0(4) . . ?
F3 C57 C52 111.6(4) . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C27 C26 H26 120.2 . . ?
C25 C26 C27 119.5(5) . . ?
C25 C26 H26 120.2 . . ?
C23 C24 H24 119.8 . . ?
C25 C24 C23 120.4(5) . . ?
C25 C24 H24 119.8 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 C13 119.9(5) . . ?
C11 C12 H12 120.0 . . ?
F10 C77 C76 113.0(5) . . ?
F11 C77 F10 105.2(4) . . ?
F11 C77 C76 112.6(4) . . ?
F12 C77 F10 103.5(4) . . ?
F12 C77 F11 108.3(5) . . ?
F12 C77 C76 113.5(4) . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.2(5) . . ?
C10 C9 H9 119.9 . . ?
C26 C25 H25 119.9 . . ?
C24 C25 C26 120.2(4) . . ?
C24 C25 H25 119.9 . . ?
C11 C10 C9 122.0(5) . . ?
C11 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?


_olex2_submission_special_instructions 'No special instructions were received'
