# Electronic Supplementary Material (ESI) for Catalysis Science & Technology.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_18062208
_database_code_depnum_ccdc_archive 'CCDC 2021209'
loop_
_audit_author_name
_audit_author_address
'liu zhong'
;Zhongshan University
China
;
_audit_update_record             
;
2020-08-04 deposited with the CCDC.	2020-10-27 downloaded from the CCDC.
;
_audit_creation_date             2020-03-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H48 Cl2 N3 Pd, C32 H12 B F24'
_chemical_formula_sum            'C75 H60 B Cl2 F24 N3 Pd'
_chemical_formula_weight         1647.37
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNPdClBF
_chemical_oxdiff_usercomment     zhd-C1b
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   12.48880(10)
_cell_length_b                   16.9952(2)
_cell_length_c                   19.3546(2)
_cell_angle_alpha                69.1710(10)
_cell_angle_beta                 75.0500(10)
_cell_angle_gamma                81.7150(10)
_cell_volume                     3703.33(7)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    43179
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      74.5130
_cell_measurement_theta_min      3.9340
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.617
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.29287
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1664
_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  0.0484
_diffrn_reflns_av_unetI/netI     0.0299
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            62440
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.966
_diffrn_reflns_theta_min         3.669
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     14.00  39.00   1.00    3.00    --   46.00  83.00   2.18   25
  2  ω     36.00  62.00   1.00    3.00    --   66.00  77.00 -12.29   26
  3  ω     58.00  96.00   1.00   12.00    --   82.00  55.00 -36.49   38
  4  ω    103.00 130.00   1.00    3.00    --   70.00  77.00 -59.67   27
  5  ω     92.00 132.00   1.00    3.00    --   62.00  77.00 -94.93   40
  6  ω    108.00 134.00   1.00    3.00    --   70.00  75.00-156.64   26
  7  ω    115.00 152.00   1.00   12.00    --  108.95  77.00 -60.00   37
  8  ω    119.00 176.00   1.00   12.00    --  108.95  77.00   0.00   57
  9  ω    114.00 170.00   1.00   12.00    --  108.95  77.00 -30.00   56
 10  ω     99.00 137.00   1.00    3.00    --   66.00  75.00  92.44   38
 11  ω    103.00 141.00   1.00    3.00    --   70.00  77.00 151.40   38
 12  ω    124.00 155.00   1.00   12.00    --  108.95  61.00 150.00   31
 13  ω     95.00 132.00   1.00    3.00    --   66.00  77.00  49.68   37
 14  ω     95.00 171.00   1.00   12.00    --  108.95 125.00  90.00   76
 15  ω     79.00 105.00   1.00   12.00    --  108.95  77.00 -60.00   26
 16  ω     84.00 110.00   1.00   12.00    --  108.95  61.00 -30.00   26
 17  ω     83.00 110.00   1.00   12.00    --  108.95  61.00   0.00   27
 18  ω     83.00 115.00   1.00   12.00    --  108.95  61.00  30.00   32
 19  ω     84.00 109.00   1.00   12.00    --  108.95  61.00  90.00   25
 20  ω     84.00 139.00   1.00   12.00    --  108.95  61.00 120.00   55
 21  ω     79.00 105.00   1.00   12.00    --  108.95  77.00  90.00   26
 22  ω     83.00 111.00   1.00   12.00    --  108.95  61.00  60.00   28
 23  ω     79.00 105.00   1.00   12.00    --  108.95  77.00 120.00   26
 24  ω     83.00 116.00   1.00   12.00    --  108.95  61.00 150.00   33
 25  ω     79.00 106.00   1.00   12.00    --  108.95  77.00 150.00   27
 26  ω     80.00 178.00   1.00   12.00    --  108.95  77.00  60.00   98
 27  ω     79.00 105.00   1.00   12.00    --  108.95  77.00 -30.00   26
 28  ω     79.00 178.00   1.00   12.00    --  108.95  77.00 -90.00   99
 29  ω     83.00 146.00   1.00   12.00    --  108.95  61.00-180.00   63
 30  ω     79.00 177.00   1.00   12.00    --  108.95  77.00-120.00   98
 31  ω     79.00 160.00   1.00   12.00    --  108.95  77.00  30.00   81
 32  ω     79.00 105.00   1.00   12.00    --  108.95  77.00   0.00   26
 33  ω     55.00  81.00   1.00   12.00    --   82.00  66.00 -77.71   26
 34  ω     49.00  75.00   1.00   12.00    --   78.00  72.00 -99.69   26
 35  ω     40.00  66.00   1.00    3.00    --   70.00  75.00-156.64   26
 36  ω     40.00  68.00   1.00    3.00    --   70.00  76.00-133.64   28
 37  ω     33.00  58.00   1.00    3.00    --   62.00  77.00 -94.93   25
 38  ω     40.00  66.00   1.00    3.00    --   70.00  77.00 -59.67   26
 39  ω     37.00  64.00   1.00    3.00    --   66.00  76.00  19.58   27
 40  ω     36.00  62.00   1.00    3.00    --   66.00  77.00  49.68   26
 41  ω     36.00  66.00   1.00    3.00    --   66.00  75.00  92.44   30
 42  ω     37.00  62.00   1.00    3.00    --   66.00  77.00 135.20   25
 43  ω     40.00  71.00   1.00    3.00    --   70.00  77.00 151.40   31
 44  ω     19.00  44.00   1.00    3.00    --   50.00  80.00 155.71   25
 45  ω      7.00  32.00   1.00    3.00    --   42.00  89.00 165.20   25
 46  ω     18.00  43.00   1.00    3.00    --   50.00  82.00  61.92   25
 47  ω      2.00  27.00   1.00    3.00    --   38.00  90.00 -82.35   25
 48  ω     19.00  46.00   1.00    3.00    --   50.00  81.00 -78.35   27
 49  ω     19.00  44.00   1.00    3.00    --   50.00  81.00-150.39   25
 50  ω     79.00 174.00   1.00   12.00    --  108.95  77.00-180.00   95
 51  ω     79.00 148.00   1.00   12.00    --  108.95  77.00-150.00   69
 52  ω     29.00 108.00   1.00   12.00    --  108.95 -94.00  90.00   79
 53  ω     43.00 139.00   1.00   12.00    --  108.95 -77.00 150.00   96
 54  ω     92.00 121.00   1.00   12.00    --  108.95-125.00 -60.00   29
 55  ω     39.00 113.00   1.00   12.00    --  108.95-125.00  60.00   74
 56  ω     28.00  90.00   1.00    3.00    --   43.31-125.00   0.00   62
 57  ω     23.00  79.00   1.00    3.00    --   43.31-125.00 120.00   56
 58  ω    -43.00  -8.00   1.00    3.00    --  -38.50 -77.00-180.00   35
 59  ω   -107.00 -45.00   1.00    3.00    --  -38.50 -77.00-180.00   62
 60  ω   -107.00 -14.00   1.00    3.00    --  -38.50 -57.00-120.00   93
 61  ω   -110.00 -18.00   1.00    3.00    --  -38.50 -37.00 -30.00   92
 62  ω    -67.00   9.00   1.00    3.00    --  -38.50  77.00-150.00   76
 63  ω   -107.00 -15.00   1.00    3.00    --  -38.50 -57.00  60.00   92
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1057446000
_diffrn_orient_matrix_UB_12      -0.0524122000
_diffrn_orient_matrix_UB_13      0.0204044000
_diffrn_orient_matrix_UB_21      -0.0213047000
_diffrn_orient_matrix_UB_22      -0.0646303000
_diffrn_orient_matrix_UB_23      -0.0334054000
_diffrn_orient_matrix_UB_31      0.0687074000
_diffrn_orient_matrix_UB_32      0.0501379000
_diffrn_orient_matrix_UB_33      -0.0781140000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14549
_reflns_number_total             14901
_reflns_odcompleteness_completeness 99.89
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.13
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.424
_refine_diff_density_min         -2.115
_refine_diff_density_rms         0.078
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1059
_refine_ls_number_reflns         14901
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.0508
_refine_ls_R_factor_gt           0.0501
_refine_ls_restrained_S_all      1.063
_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)+(0.0688P)²+5.9505P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1295
_refine_ls_wR_factor_ref         0.1302
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cl1-C51
 3 with sigma of 0.02
 C51-Cl1
 2.8 with sigma of 0.02
3. Rigid bond restraints
 F23, F27
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F14, F31
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(F11) \\sim Ueq, Uanis(F32) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(F34) \\sim Ueq, Uanis(F20) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(F36) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(F28) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(F21) \\sim Ueq, Uanis(F28) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(F27) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(F33) = Uanis(F9)
Uanis(F11) = Uanis(F32)
Uanis(F34) = Uanis(F20)
Uanis(F15) = Uanis(F36)
Uanis(F35) = Uanis(F12)
Uanis(F21) = Uanis(F28)
Uanis(F27) = Uanis(F23)
Uanis(Cl1) = Uanis(C38)
5. Others
 Sof(F24)=1-FVAR(1)
 Sof(F25)=FVAR(1)
 Sof(F14)=1-FVAR(2)
 Sof(F31)=FVAR(2)
 Sof(F9)=Sof(F20)=1-FVAR(3)
 Sof(F33)=Sof(F34)=FVAR(3)
 Fixed Sof: Cl1A(0.9) F11(0.4) F12(0.5) F13(0.5) F15(0.5) H35(0.1) H38(0.9)
 H43(0.1) F18(0.4) F19(0.7) F21(0.6) F22(0.5) F23(0.5) Cl1(0.1) Cl2(0.1)
 H48(0.9) Cl2A(0.9) F26(0.5) F27(0.5) F28(0.4) F29(0.3) F30(0.6) F32(0.6)
 F35(0.5) F36(0.5) F37(0.5)
6.a Ternary CH refined with riding coordinates:
 C12(H12), C22(H22), C46(H46), C50(H50), C63(H63), C68(H68)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C10(H10), C13(H13), C16(H16), C17(H17), C19(H19), C21(H21),
 C26(H26), C28(H28), C30(H30), C35(H35), C38(H38), C39(H39), C43(H43), C44(H44),
  C45(H45), C51(H51), C53(H53), C54(H54), C57(H57), C58(H58), C59(H59),
 C65(H65), C66(H66)
6.c Idealised Me refined as rotating group:
 C60(H60A,H60B,H60C), C62(H62A,H62B,H62C), C64(H64A,H64B,H64C), C67(H67A,H67B,
 H67C), C69(H69A,H69B,H69C), C70(H70A,H70B,H70C), C71(H71A,H71B,H71C), C72(H72A,
 H72B,H72C), C73(H73A,H73B,H73C), C75(H75A,H75B,H75C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_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 0.04230(2) 0.80662(2) 0.25962(2) 0.02626(7) Uani 1 1 d . . . . .
Cl1A Cl 0.59828(7) 0.76387(7) 0.25524(7) 0.0520(2) Uani 0.9 1 d . . P A 2
F1 F 0.63983(17) 0.78698(12) 0.42337(11) 0.0474(5) Uani 1 1 d . . . . .
F2 F 0.69641(16) 0.71813(16) 0.52415(13) 0.0590(6) Uani 1 1 d . . . . .
F3 F 0.63642(17) 0.72295(13) 0.80423(17) 0.0631(7) Uani 1 1 d . . . . .
N2 N 0.21475(17) 0.83833(13) 0.22296(12) 0.0226(4) Uani 1 1 d . . . . .
N1 N 0.11707(18) 0.70455(13) 0.22915(12) 0.0224(4) Uani 1 1 d . . . . .
F4 F 0.6918(2) 0.65694(14) 0.44557(17) 0.0730(8) Uani 1 1 d . . . . .
F5 F 0.3057(3) 0.40190(15) 0.86266(14) 0.0726(8) Uani 1 1 d . . . . .
F6 F 0.6369(2) 0.61021(17) 0.89691(15) 0.0678(7) Uani 1 1 d . . . . .
F7 F 0.70688(16) 0.6077(2) 0.78598(19) 0.0777(9) Uani 1 1 d . . . . .
F8 F 0.21736(19) 0.45596(15) 0.94359(16) 0.0731(8) Uani 1 1 d . . . . .
F9 F -0.1828(3) 0.7030(4) 0.8988(2) 0.0706(11) Uani 0.796(5) 1 d . . P B 2
F10 F 0.3769(2) 0.39564(16) 0.95237(16) 0.0797(9) Uani 1 1 d . . . . .
F11 F -0.0382(14) 0.6342(14) 0.9262(8) 0.068(2) Uani 0.4 1 d . U P B 2
F12 F -0.043(12) 0.754(10) 0.562(7) 0.0914(11) Uani 0.5 1 d . . P C 2
C1 C 0.3155(2) 0.58563(16) 0.80357(14) 0.0228(5) Uani 1 1 d . . . . .
H1 H 0.2498 0.5715 0.7979 0.027 Uiso 1 1 calc R . . . .
C2 C 0.2780(2) 0.77962(16) 0.20518(14) 0.0230(5) Uani 1 1 d . . . . .
C3 C 0.3196(2) 0.82855(16) 0.67492(15) 0.0231(5) Uani 1 1 d . . . . .
C4 C 0.4685(2) 0.54584(17) 0.86663(15) 0.0251(5) Uani 1 1 d . . . . .
H4 H 0.5040 0.5077 0.9029 0.030 Uiso 1 1 calc R . . . .
F13 F -0.0461(9) 0.8692(7) 0.5651(5) 0.072(3) Uani 0.5 1 d . . P C 2
C5 C 0.3693(2) 0.52797(16) 0.85716(14) 0.0237(5) Uani 1 1 d . . . . .
N3 N -0.0159(2) 0.90952(16) 0.28690(17) 0.0391(6) Uani 1 1 d . . . . .
C6 C 0.3569(2) 0.66433(15) 0.75783(14) 0.0206(5) Uani 1 1 d . . . . .
F14 F 0.3546(12) 0.5249(11) 0.4718(9) 0.091(4) Uani 0.55(5) 1 d . U P D 2
C7 C 0.2237(2) 0.70490(15) 0.20943(14) 0.0230(5) Uani 1 1 d . . . . .
C8 C 0.2516(2) 0.91832(16) 0.21442(16) 0.0253(5) Uani 1 1 d . . . . .
C9 C 0.5130(2) 0.62228(17) 0.82035(15) 0.0249(5) Uani 1 1 d . . . . .
C10 C 0.3034(2) 0.65092(16) 0.59228(16) 0.0262(5) Uani 1 1 d . . . . .
H10 H 0.2312 0.6360 0.6171 0.031 Uiso 1 1 calc R . . . .
C11 C 0.3553(2) 0.70099(15) 0.61642(14) 0.0222(5) Uani 1 1 d . . . . .
C12 C 0.4025(2) 0.77443(18) 0.17338(17) 0.0294(6) Uani 1 1 d . . . . .
H12 H 0.4394 0.8234 0.1695 0.035 Uiso 1 1 calc R . . . .
C13 C 0.1018(2) 0.71142(17) 0.78784(15) 0.0258(5) Uani 1 1 d . . . . .
H13 H 0.1396 0.6947 0.8268 0.031 Uiso 1 1 calc R . . . .
C14 C 0.1627(2) 0.72897(15) 0.71296(15) 0.0220(5) Uani 1 1 d . . . . .
C15 C 0.3627(2) 0.69238(18) 0.10259(16) 0.0289(6) Uani 1 1 d . . . . .
C16 C 0.4654(2) 0.71905(15) 0.57745(14) 0.0240(5) Uani 1 1 d . . . . .
H16 H 0.5032 0.7522 0.5915 0.029 Uiso 1 1 calc R . . . .
C17 C 0.3163(2) 0.85813(17) 0.73454(16) 0.0272(5) Uani 1 1 d . . . . .
H17 H 0.3120 0.8195 0.7832 0.033 Uiso 1 1 calc R . . . .
C18 C -0.0139(2) 0.71830(19) 0.80580(17) 0.0322(6) Uani 1 1 d . . . . .
C19 C -0.0737(2) 0.74285(19) 0.74966(17) 0.0319(6) Uani 1 1 d . . . . .
H19 H -0.1509 0.7460 0.7618 0.038 Uiso 1 1 calc R . . . .
C20 C 0.4139(2) 0.76322(18) 0.09709(16) 0.0304(6) Uani 1 1 d . . . . .
C21 C 0.1004(2) 0.75600(16) 0.65721(15) 0.0253(5) Uani 1 1 d . . . . .
H21 H 0.1375 0.7701 0.6065 0.030 Uiso 1 1 calc R . . . .
C22 C 0.3072(2) 0.64134(17) 0.18302(16) 0.0265(5) Uani 1 1 d . . . . .
H22 H 0.2735 0.5913 0.1860 0.032 Uiso 1 1 calc R . . . .
C23 C 0.4451(2) 0.69168(18) 0.22502(16) 0.0296(6) Uani 1 1 d . . . . .
F15 F -0.180(4) 0.773(2) 0.636(3) 0.096(8) Uani 0.5 1 d . . P C 1
C24 C -0.0154(2) 0.76250(17) 0.67512(16) 0.0290(6) Uani 1 1 d . . . . .
C25 C 0.5196(2) 0.68913(17) 0.51894(16) 0.0284(5) Uani 1 1 d . . . . .
F16 F 0.2428(3) 1.0980(2) 0.5196(2) 0.1041(12) Uani 1 1 d . . . . .
C26 C 0.3258(3) 0.88979(17) 0.60358(17) 0.0321(6) Uani 1 1 d . . . . .
H26 H 0.3291 0.8731 0.5622 0.039 Uiso 1 1 calc R . . . .
C27 C 0.3933(2) 0.62121(18) 0.23070(15) 0.0282(5) Uani 1 1 d . . . . .
C28 C 0.4583(2) 0.68027(16) 0.76739(15) 0.0241(5) Uani 1 1 d . . . . .
H28 H 0.4901 0.7312 0.7374 0.029 Uiso 1 1 calc R . . . .
C29 C 0.0674(2) 0.55659(18) 0.28064(19) 0.0347(6) Uani 1 1 d . . . . .
F17 F 0.4153(3) 1.08968(19) 0.49219(19) 0.1124(14) Uani 1 1 d . . . . .
C30 C 0.4654(3) 0.64172(18) 0.49434(16) 0.0320(6) Uani 1 1 d . . . . .
H30 H 0.5008 0.6233 0.4538 0.038 Uiso 1 1 calc R . . . .
C31 C 0.3187(2) 0.44558(19) 0.90470(17) 0.0338(6) Uani 1 1 d . . . . .
C32 C 0.3192(3) 0.94366(18) 0.72315(18) 0.0333(6) Uani 1 1 d . . . . .
C33 C 0.0635(2) 0.63678(17) 0.22516(17) 0.0280(5) Uani 1 1 d . . . . .
C34 C 0.2477(3) 0.98420(18) 0.14677(19) 0.0377(7) Uani 1 1 d . . . . .
C35 C 0.5292(2) 0.6795(2) 0.26277(19) 0.0392(7) Uani 1 1 d . . . . .
H35 H 0.5652 0.7255 0.2593 0.047 Uiso 0.1 1 calc R . P A 1
C36 C 0.3573(2) 0.62281(18) 0.53197(17) 0.0320(6) Uani 1 1 d . . . . .
C37 C 0.6229(2) 0.64095(19) 0.8262(2) 0.0355(6) Uani 1 1 d . . . . .
C38 C 0.4227(3) 0.5404(2) 0.27504(18) 0.0437(7) Uani 1 1 d . . . . .
H38 H 0.3864 0.4939 0.2799 0.052 Uiso 0.9 1 calc R . P E 1
C39 C 0.5608(3) 0.5978(3) 0.30646(19) 0.0443(8) Uani 1 1 d . . . . .
H39 H 0.6178 0.5900 0.3315 0.053 Uiso 1 1 calc R . . . .
C40 C 0.2799(3) 0.92885(18) 0.27577(17) 0.0335(6) Uani 1 1 d . . . . .
C41 C 0.0095(3) 0.6554(2) 0.1660(2) 0.0387(7) Uani 1 1 d . . . . .
C42 C 0.6367(3) 0.71213(19) 0.47832(18) 0.0369(7) Uani 1 1 d . . . . .
C43 C 0.3653(3) 0.6770(2) 0.03632(19) 0.0381(7) Uani 1 1 d . . . . .
H43 H 0.3310 0.6307 0.0387 0.046 Uiso 0.1 1 calc R . P F 2
C44 C 0.3000(3) 1.0106(2) 0.2682(2) 0.0412(7) Uani 1 1 d . . . . .
H44 H 0.3184 1.0201 0.3081 0.049 Uiso 1 1 calc R . . . .
F18 F 0.2379(11) 0.5079(8) 0.5735(7) 0.089(4) Uani 0.4 1 d . . P D 2
C45 C 0.2932(3) 1.07732(19) 0.2035(2) 0.0421(7) Uani 1 1 d . . . . .
H45 H 0.3052 1.1313 0.2004 0.050 Uiso 1 1 calc R . . . .
C46 C 0.1133(3) 0.54282(19) 0.34968(19) 0.0387(7) Uani 1 1 d . . . . .
H46 H 0.1818 0.5728 0.3323 0.046 Uiso 1 1 calc R . . . .
F19 F 0.2745(5) 0.6260(3) 0.4346(3) 0.0744(12) Uani 0.7 1 d . . P D 1
C47 C -0.0767(3) 0.7943(2) 0.6121(2) 0.0411(7) Uani 1 1 d . . . . .
F20 F -0.0616(3) 0.7727(3) 0.90745(18) 0.0815(11) Uani 0.796(5) 1 d . U P B 2
C48 C 0.4684(3) 0.8153(2) 0.0276(2) 0.0429(8) Uani 1 1 d . . . . .
C49 C 0.2958(3) 0.5755(2) 0.5041(2) 0.0504(9) Uani 1 1 d . . . . .
C50 C -0.0034(3) 0.7449(2) 0.1117(2) 0.0446(8) Uani 1 1 d . . . . .
H50 H 0.0037 0.7835 0.1375 0.054 Uiso 1 1 calc R . . . .
C51 C 0.5089(3) 0.5312(2) 0.31216(18) 0.0440(8) Uani 1 1 d D . . . .
H51 H 0.5306 0.4776 0.3414 0.053 Uiso 1 1 calc R . . . .
C52 C 0.3273(3) 0.97548(19) 0.59244(19) 0.0442(8) Uani 1 1 d . . . . .
C53 C 0.3246(3) 1.00278(19) 0.6522(2) 0.0426(7) Uani 1 1 d . . . . .
H53 H 0.3264 1.0598 0.6446 0.051 Uiso 1 1 calc R . . . .
B1 B 0.2987(2) 0.72986(17) 0.69072(16) 0.0213(5) Uani 1 1 d . . . . .
C54 C 0.4187(3) 0.7303(3) -0.03344(19) 0.0490(9) Uani 1 1 d . . . . .
H54 H 0.4194 0.7199 -0.0776 0.059 Uiso 1 1 calc R . . . .
C55 C 0.3147(4) 0.9711(2) 0.7897(2) 0.0499(9) Uani 1 1 d . . . . .
C56 C -0.0277(3) 0.9712(2) 0.2983(3) 0.0509(9) Uani 1 1 d . . . . .
C57 C 0.0214(3) 0.4924(2) 0.2709(3) 0.0527(9) Uani 1 1 d . . . . .
H57 H 0.0229 0.4382 0.3059 0.063 Uiso 1 1 calc R . . . .
C58 C 0.2685(3) 1.0645(2) 0.1429(2) 0.0465(8) Uani 1 1 d . . . . .
H58 H 0.2655 1.1100 0.0989 0.056 Uiso 1 1 calc R . . . .
F21 F 0.2848(9) 1.0528(6) 0.7788(6) 0.104(4) Uani 0.6 1 d . U P G 2
C59 C -0.0341(3) 0.5876(3) 0.1593(3) 0.0587(11) Uani 1 1 d . . . . .
H59 H -0.0687 0.5968 0.1197 0.070 Uiso 1 1 calc R . . . .
C60 C -0.1154(2) 0.7686(2) 0.2921(2) 0.0439(8) Uani 1 1 d . . . . .
H60A H -0.1151 0.7150 0.2859 0.066 Uiso 1 1 calc GR . . H -1
H60B H -0.1607 0.8094 0.2613 0.066 Uiso 1 1 calc GR . . H -1
H60C H -0.1449 0.7635 0.3444 0.066 Uiso 1 1 calc GR . . H -1
F22 F 0.2118(7) 0.9693(9) 0.8293(6) 0.137(4) Uani 0.5 1 d . . P G 1
C61 C -0.0730(3) 0.7021(3) 0.8862(2) 0.0596(12) Uani 1 1 d . . . . .
C62 C 0.0867(3) 0.7638(3) 0.0390(2) 0.0574(10) Uani 1 1 d . . . . .
H62A H 0.1577 0.7602 0.0509 0.086 Uiso 1 1 calc GR . . . .
H62B H 0.0725 0.8196 0.0057 0.086 Uiso 1 1 calc GR . . . .
H62C H 0.0869 0.7235 0.0146 0.086 Uiso 1 1 calc GR . . . .
C63 C 0.2194(4) 0.9716(2) 0.0796(2) 0.0578(11) Uani 1 1 d . . . . .
H63 H 0.2289 0.9111 0.0870 0.069 Uiso 1 1 calc R . . . .
C64 C 0.0312(3) 0.5819(2) 0.4041(2) 0.0450(8) Uani 1 1 d . . . . .
H64A H 0.0234 0.6418 0.3798 0.067 Uiso 1 1 calc GR . . . .
H64B H 0.0585 0.5701 0.4490 0.067 Uiso 1 1 calc GR . . . .
H64C H -0.0396 0.5582 0.4175 0.067 Uiso 1 1 calc GR . . . .
C65 C 0.4705(3) 0.7983(3) -0.0374(2) 0.0529(10) Uani 1 1 d . . . . .
H65 H 0.5073 0.8331 -0.0842 0.063 Uiso 1 1 calc R . . . .
C66 C -0.0263(4) 0.5078(3) 0.2104(3) 0.0653(12) Uani 1 1 d . . . . .
H66 H -0.0536 0.4634 0.2040 0.078 Uiso 1 1 calc R . . . .
C67 C 0.1418(4) 0.4501(2) 0.3918(2) 0.0606(11) Uani 1 1 d . . . . .
H67A H 0.0747 0.4208 0.4156 0.091 Uiso 1 1 calc GR . . . .
H67B H 0.1806 0.4467 0.4297 0.091 Uiso 1 1 calc GR . . . .
H67C H 0.1880 0.4248 0.3564 0.091 Uiso 1 1 calc GR . . . .
C68 C 0.2888(4) 0.8549(2) 0.3478(2) 0.0549(10) Uani 1 1 d . . . . .
H68 H 0.3023 0.8032 0.3347 0.066 Uiso 1 1 calc R . . . .
C69 C 0.2958(5) 1.0173(3) 0.0037(2) 0.0672(12) Uani 1 1 d . . . . .
H69A H 0.2831 1.0771 -0.0072 0.101 Uiso 1 1 calc GR . . . .
H69B H 0.2803 1.0021 -0.0358 0.101 Uiso 1 1 calc GR . . . .
H69C H 0.3718 1.0013 0.0067 0.101 Uiso 1 1 calc GR . . . .
C70 C -0.0371(4) 1.0502(3) 0.3136(4) 0.0798(17) Uani 1 1 d . . . . .
H70A H -0.0882 1.0892 0.2868 0.120 Uiso 1 1 calc GR . . . .
H70B H 0.0344 1.0736 0.2970 0.120 Uiso 1 1 calc GR . . . .
H70C H -0.0636 1.0398 0.3670 0.120 Uiso 1 1 calc GR . . . .
F23 F 0.4219(10) 0.9684(6) 0.8012(6) 0.100(3) Uani 0.5 1 d . U P G 2
C71 C -0.1190(3) 0.7636(3) 0.0938(2) 0.0597(11) Uani 1 1 d . . . . .
H71A H -0.1247 0.7332 0.0616 0.090 Uiso 1 1 calc GR . . . .
H71B H -0.1302 0.8230 0.0684 0.090 Uiso 1 1 calc GR . . . .
H71C H -0.1745 0.7462 0.1401 0.090 Uiso 1 1 calc GR . . . .
C72 C 0.3832(5) 0.8602(3) 0.3814(3) 0.0738(14) Uani 1 1 d . . . . .
H72A H 0.4505 0.8699 0.3427 0.111 Uiso 1 1 calc GR . . . .
H72B H 0.3924 0.8082 0.4213 0.111 Uiso 1 1 calc GR . . . .
H72C H 0.3668 0.9058 0.4015 0.111 Uiso 1 1 calc GR . . . .
C73 C 0.0982(5) 0.9990(4) 0.0779(3) 0.0841(18) Uani 1 1 d . . . . .
H73A H 0.0513 0.9625 0.1218 0.126 Uiso 1 1 calc GR . . . .
H73B H 0.0830 0.9959 0.0329 0.126 Uiso 1 1 calc GR . . . .
H73C H 0.0839 1.0560 0.0782 0.126 Uiso 1 1 calc GR . . . .
F24 F 0.285(2) 1.0126(3) 0.4713(5) 0.121(8) Uani 0.57(2) 1 d . . P I 2
C74 C 0.3256(6) 1.0406(2) 0.5155(3) 0.0854(19) Uani 1 1 d . . . . .
C75 C 0.1822(5) 0.8476(5) 0.4068(3) 0.116(3) Uani 1 1 d . . . . .
H75A H 0.1634 0.8997 0.4173 0.174 Uiso 1 1 calc GR . . . .
H75B H 0.1911 0.8027 0.4525 0.174 Uiso 1 1 calc GR . . . .
H75C H 0.1240 0.8358 0.3884 0.174 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.3628(6) 0.4507(5) 0.3130(4) 0.0437(7) Uani 0.1 1 d D . P J -1
Cl2 Cl 0.5229(12) 0.8944(11) 0.0062(9) 0.098(6) Uani 0.1 1 d . . P K -1
H48 H 0.500(5) 0.859(4) 0.030(3) 0.048(15) Uiso 0.9 1 d . . P L 1
Cl2A Cl 0.30096(8) 0.59215(6) 0.03890(5) 0.0430(2) Uani 0.9 1 d . . P M 1
F25 F 0.3894(19) 1.0061(5) 0.4594(4) 0.085(5) Uani 0.43(2) 1 d . . P I 1
F26 F 0.2712(9) 0.9196(4) 0.8559(3) 0.083(2) Uani 0.5 1 d . . P G 2
F27 F 0.3821(10) 0.9289(7) 0.8290(6) 0.100(3) Uani 0.5 1 d . U P G 1
F28 F 0.3445(16) 1.0449(10) 0.7689(11) 0.104(4) Uani 0.4 1 d . U P G 1
F29 F 0.1954(13) 0.6099(8) 0.4956(13) 0.110(6) Uani 0.3 1 d . . P D 2
F30 F 0.2061(6) 0.5493(6) 0.5449(4) 0.078(3) Uani 0.6 1 d . . P D 1
F31 F 0.3583(12) 0.5125(7) 0.4868(11) 0.080(4) Uani 0.45(5) 1 d . U P D 1
F32 F -0.0223(9) 0.6491(9) 0.9403(5) 0.068(2) Uani 0.6 1 d . U P B 1
F33 F -0.1566(14) 0.7193(17) 0.9048(11) 0.0706(11) Uani 0.204(5) 1 d . . P B 1
F34 F -0.1218(13) 0.6078(11) 0.9032(7) 0.0815(11) Uani 0.204(5) 1 d . U P B 1
F35 F -0.043(12) 0.754(10) 0.563(7) 0.0914(11) Uani 0.5 1 d . . P C 1
F36 F -0.184(4) 0.804(2) 0.633(3) 0.096(8) Uani 0.5 1 d . U P C 2
F37 F -0.0728(14) 0.8740(7) 0.5787(8) 0.128(6) Uani 0.5 1 d . . P C 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 N2 2.170(2) . ?
Pd1 N1 2.051(2) . ?
Pd1 N3 1.989(2) . ?
Pd1 C60 2.032(3) . ?
Cl1A C35 1.722(4) . ?
F1 C42 1.335(4) . ?
F2 C42 1.334(4) . ?
F3 C37 1.327(4) . ?
N2 C2 1.271(3) . ?
N2 C8 1.438(3) . ?
N1 C7 1.288(3) . ?
N1 C33 1.446(3) . ?
F4 C42 1.329(4) . ?
F5 C31 1.331(4) . ?
F6 C37 1.327(4) . ?
F7 C37 1.322(4) . ?
F8 C31 1.318(4) . ?
F9 C61 1.329(5) . ?
F10 C31 1.308(4) . ?
F11 C61 1.23(2) . ?
F12 C47 1.33(16) . ?
C1 H1 0.9300 . ?
C1 C5 1.391(4) . ?
C1 C6 1.400(4) . ?
C2 C7 1.492(3) . ?
C2 C12 1.519(4) . ?
C3 C17 1.403(4) . ?
C3 C26 1.393(4) . ?
C3 B1 1.642(4) . ?
C4 H4 0.9300 . ?
C4 C5 1.387(4) . ?
C4 C9 1.387(4) . ?
F13 C47 1.316(10) . ?
C5 C31 1.498(4) . ?
N3 C56 1.127(4) . ?
C6 C28 1.402(3) . ?
C6 B1 1.638(4) . ?
F14 C49 1.277(11) . ?
C7 C22 1.520(3) . ?
C8 C34 1.395(4) . ?
C8 C40 1.398(4) . ?
C9 C28 1.391(4) . ?
C9 C37 1.494(4) . ?
C10 H10 0.9300 . ?
C10 C11 1.400(4) . ?
C10 C36 1.394(4) . ?
C11 C16 1.406(4) . ?
C11 B1 1.639(4) . ?
C12 H12 0.9800 . ?
C12 C20 1.523(4) . ?
C12 C23 1.523(4) . ?
C13 H13 0.9300 . ?
C13 C14 1.399(4) . ?
C13 C18 1.395(4) . ?
C14 C21 1.399(4) . ?
C14 B1 1.642(4) . ?
C15 C20 1.402(4) . ?
C15 C22 1.521(4) . ?
C15 C43 1.389(4) . ?
C16 H16 0.9300 . ?
C16 C25 1.383(4) . ?
C17 H17 0.9300 . ?
C17 C32 1.395(4) . ?
C18 C19 1.385(4) . ?
C18 C61 1.485(5) . ?
C19 H19 0.9300 . ?
C19 C24 1.381(4) . ?
C20 C48 1.382(4) . ?
C21 H21 0.9300 . ?
C21 C24 1.396(4) . ?
C22 H22 0.9800 . ?
C22 C27 1.518(4) . ?
C23 C27 1.399(4) . ?
C23 C35 1.381(4) . ?
F15 C47 1.31(4) . ?
C24 C47 1.502(4) . ?
C25 C30 1.390(4) . ?
C25 C42 1.505(4) . ?
F16 C74 1.323(7) . ?
C26 H26 0.9300 . ?
C26 C52 1.396(4) . ?
C27 C38 1.392(4) . ?
C28 H28 0.9300 . ?
C29 C33 1.407(4) . ?
C29 C46 1.517(5) . ?
C29 C57 1.392(4) . ?
F17 C74 1.377(7) . ?
C30 H30 0.9300 . ?
C30 C36 1.381(4) . ?
C32 C53 1.374(5) . ?
C32 C55 1.503(4) . ?
C33 C41 1.395(4) . ?
C34 C58 1.398(4) . ?
C34 C63 1.522(5) . ?
C35 H35 0.9300 . ?
C35 C39 1.406(5) . ?
C36 C49 1.493(4) . ?
C38 H38 0.9300 . ?
C38 C51 1.404(5) . ?
C38 Cl1 1.634(9) . ?
C39 H39 0.9300 . ?
C39 C51 1.342(5) . ?
C40 C44 1.398(4) . ?
C40 C68 1.526(5) . ?
C41 C50 1.526(5) . ?
C41 C59 1.400(5) . ?
C43 H43 0.9300 . ?
C43 C54 1.389(5) . ?
C43 Cl2A 1.728(4) . ?
C44 H44 0.9300 . ?
C44 C45 1.370(5) . ?
F18 C49 1.513(13) . ?
C45 H45 0.9300 . ?
C45 C58 1.380(5) . ?
C46 H46 0.9800 . ?
C46 C64 1.531(5) . ?
C46 C67 1.532(4) . ?
F19 C49 1.383(6) . ?
C47 F35 1.32(16) . ?
C47 F36 1.30(4) . ?
C47 F37 1.279(11) . ?
F20 C61 1.434(6) . ?
C48 C65 1.380(6) . ?
C48 Cl2 1.472(19) . ?
C48 H48 0.90(6) . ?
C49 F29 1.330(11) . ?
C49 F30 1.231(8) . ?
C49 F31 1.322(10) . ?
C50 H50 0.9800 . ?
C50 C62 1.521(5) . ?
C50 C71 1.534(5) . ?
C51 H51 0.9300 . ?
C52 C53 1.383(5) . ?
C52 C74 1.511(5) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C54 C65 1.373(6) . ?
C55 F21 1.340(8) . ?
C55 F22 1.314(9) . ?
C55 F23 1.404(12) . ?
C55 F26 1.298(7) . ?
C55 F27 1.253(11) . ?
C55 F28 1.25(2) . ?
C56 C70 1.457(5) . ?
C57 H57 0.9300 . ?
C57 C66 1.375(6) . ?
C58 H58 0.9300 . ?
C59 H59 0.9300 . ?
C59 C66 1.374(6) . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 F32 1.347(11) . ?
C61 F33 1.05(2) . ?
C61 F34 1.689(16) . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63 0.9800 . ?
C63 C69 1.533(6) . ?
C63 C73 1.523(7) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65 0.9300 . ?
C66 H66 0.9300 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 H68 0.9800 . ?
C68 C72 1.513(6) . ?
C68 C75 1.501(7) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
F24 C74 1.337(11) . ?
C74 F25 1.425(13) . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?

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 78.92(8) . . ?
N3 Pd1 N2 95.65(9) . . ?
N3 Pd1 N1 174.56(9) . . ?
N3 Pd1 C60 88.76(12) . . ?
C60 Pd1 N2 175.59(11) . . ?
C60 Pd1 N1 96.67(11) . . ?
C2 N2 Pd1 111.49(17) . . ?
C2 N2 C8 124.3(2) . . ?
C8 N2 Pd1 124.07(16) . . ?
C7 N1 Pd1 113.80(17) . . ?
C7 N1 C33 118.7(2) . . ?
C33 N1 Pd1 127.46(17) . . ?
C5 C1 H1 118.9 . . ?
C5 C1 C6 122.2(2) . . ?
C6 C1 H1 118.9 . . ?
N2 C2 C7 116.9(2) . . ?
N2 C2 C12 130.8(2) . . ?
C7 C2 C12 112.1(2) . . ?
C17 C3 B1 121.5(2) . . ?
C26 C3 C17 116.0(2) . . ?
C26 C3 B1 122.0(2) . . ?
C5 C4 H4 121.0 . . ?
C9 C4 H4 121.0 . . ?
C9 C4 C5 118.0(2) . . ?
C1 C5 C31 119.0(2) . . ?
C4 C5 C1 120.9(2) . . ?
C4 C5 C31 120.2(2) . . ?
C56 N3 Pd1 166.5(3) . . ?
C1 C6 C28 115.8(2) . . ?
C1 C6 B1 122.5(2) . . ?
C28 C6 B1 121.4(2) . . ?
N1 C7 C2 118.6(2) . . ?
N1 C7 C22 129.3(2) . . ?
C2 C7 C22 112.0(2) . . ?
C34 C8 N2 117.6(2) . . ?
C34 C8 C40 123.0(3) . . ?
C40 C8 N2 119.2(2) . . ?
C4 C9 C28 121.0(2) . . ?
C4 C9 C37 119.1(2) . . ?
C28 C9 C37 119.9(3) . . ?
C11 C10 H10 119.1 . . ?
C36 C10 H10 119.1 . . ?
C36 C10 C11 121.7(3) . . ?
C10 C11 C16 115.9(2) . . ?
C10 C11 B1 123.4(2) . . ?
C16 C11 B1 120.4(2) . . ?
C2 C12 H12 113.2 . . ?
C2 C12 C20 104.4(2) . . ?
C2 C12 C23 105.2(2) . . ?
C20 C12 H12 113.2 . . ?
C23 C12 H12 113.2 . . ?
C23 C12 C20 106.8(2) . . ?
C14 C13 H13 119.0 . . ?
C18 C13 H13 119.0 . . ?
C18 C13 C14 121.9(2) . . ?
C13 C14 C21 115.9(2) . . ?
C13 C14 B1 122.1(2) . . ?
C21 C14 B1 121.5(2) . . ?
C20 C15 C22 114.3(2) . . ?
C43 C15 C20 118.5(3) . . ?
C43 C15 C22 127.2(3) . . ?
C11 C16 H16 118.9 . . ?
C25 C16 C11 122.2(2) . . ?
C25 C16 H16 118.9 . . ?
C3 C17 H17 119.0 . . ?
C32 C17 C3 122.1(3) . . ?
C32 C17 H17 119.0 . . ?
C13 C18 C61 119.0(3) . . ?
C19 C18 C13 121.0(3) . . ?
C19 C18 C61 120.0(3) . . ?
C18 C19 H19 120.9 . . ?
C24 C19 C18 118.2(3) . . ?
C24 C19 H19 120.9 . . ?
C15 C20 C12 113.3(2) . . ?
C48 C20 C12 125.8(3) . . ?
C48 C20 C15 120.8(3) . . ?
C14 C21 H21 118.9 . . ?
C24 C21 C14 122.2(3) . . ?
C24 C21 H21 118.9 . . ?
C7 C22 C15 103.4(2) . . ?
C7 C22 H22 113.3 . . ?
C15 C22 H22 113.3 . . ?
C27 C22 C7 105.4(2) . . ?
C27 C22 C15 107.2(2) . . ?
C27 C22 H22 113.3 . . ?
C27 C23 C12 113.7(2) . . ?
C35 C23 C12 127.6(3) . . ?
C35 C23 C27 118.6(3) . . ?
C19 C24 C21 120.8(3) . . ?
C19 C24 C47 120.0(3) . . ?
C21 C24 C47 119.2(3) . . ?
C16 C25 C30 120.9(3) . . ?
C16 C25 C42 119.7(3) . . ?
C30 C25 C42 119.3(3) . . ?
C3 C26 H26 119.0 . . ?
C3 C26 C52 121.9(3) . . ?
C52 C26 H26 119.0 . . ?
C23 C27 C22 114.1(2) . . ?
C38 C27 C22 124.5(3) . . ?
C38 C27 C23 121.4(3) . . ?
C6 C28 H28 119.0 . . ?
C9 C28 C6 122.0(2) . . ?
C9 C28 H28 119.0 . . ?
C33 C29 C46 121.2(3) . . ?
C57 C29 C33 116.5(3) . . ?
C57 C29 C46 122.2(3) . . ?
C25 C30 H30 121.0 . . ?
C36 C30 C25 117.9(3) . . ?
C36 C30 H30 121.0 . . ?
F5 C31 C5 112.1(2) . . ?
F8 C31 F5 103.9(3) . . ?
F8 C31 C5 112.1(2) . . ?
F10 C31 F5 106.2(3) . . ?
F10 C31 F8 107.9(3) . . ?
F10 C31 C5 113.9(3) . . ?
C17 C32 C55 119.3(3) . . ?
C53 C32 C17 120.7(3) . . ?
C53 C32 C55 119.9(3) . . ?
C29 C33 N1 119.1(2) . . ?
C41 C33 N1 117.4(3) . . ?
C41 C33 C29 123.5(3) . . ?
C8 C34 C58 117.3(3) . . ?
C8 C34 C63 122.5(3) . . ?
C58 C34 C63 120.2(3) . . ?
C23 C35 Cl1A 120.3(3) . . ?
C23 C35 H35 119.9 . . ?
C23 C35 C39 120.2(3) . . ?
C39 C35 Cl1A 119.4(2) . . ?
C39 C35 H35 119.9 . . ?
C10 C36 C49 119.9(3) . . ?
C30 C36 C10 121.3(3) . . ?
C30 C36 C49 118.7(3) . . ?
F3 C37 F6 105.2(3) . . ?
F3 C37 C9 112.9(2) . . ?
F6 C37 C9 112.4(3) . . ?
F7 C37 F3 107.7(3) . . ?
F7 C37 F6 105.8(3) . . ?
F7 C37 C9 112.4(2) . . ?
C27 C38 H38 121.1 . . ?
C27 C38 C51 117.9(3) . . ?
C27 C38 Cl1 134.6(4) . . ?
C51 C38 H38 121.1 . . ?
C51 C38 Cl1 105.8(4) . . ?
Cl1 C38 H38 19.3 . . ?
C35 C39 H39 119.9 . . ?
C51 C39 C35 120.3(3) . . ?
C51 C39 H39 119.9 . . ?
C8 C40 C68 122.0(3) . . ?
C44 C40 C8 116.8(3) . . ?
C44 C40 C68 121.2(3) . . ?
C33 C41 C50 122.1(3) . . ?
C33 C41 C59 116.7(3) . . ?
C59 C41 C50 121.2(3) . . ?
F1 C42 C25 111.9(2) . . ?
F2 C42 F1 105.7(3) . . ?
F2 C42 C25 112.7(3) . . ?
F4 C42 F1 106.3(3) . . ?
F4 C42 F2 107.0(3) . . ?
F4 C42 C25 112.8(3) . . ?
C15 C43 H43 119.8 . . ?
C15 C43 Cl2A 120.8(3) . . ?
C54 C43 C15 120.3(3) . . ?
C54 C43 H43 119.8 . . ?
C54 C43 Cl2A 118.8(3) . . ?
C40 C44 H44 119.2 . . ?
C45 C44 C40 121.7(3) . . ?
C45 C44 H44 119.2 . . ?
C44 C45 H45 119.9 . . ?
C44 C45 C58 120.1(3) . . ?
C58 C45 H45 119.9 . . ?
C29 C46 H46 107.6 . . ?
C29 C46 C64 109.7(3) . . ?
C29 C46 C67 114.0(3) . . ?
C64 C46 H46 107.6 . . ?
C64 C46 C67 110.0(3) . . ?
C67 C46 H46 107.6 . . ?
F12 C47 C24 113(6) . . ?
F13 C47 F12 97(6) . . ?
F13 C47 C24 111.6(6) . . ?
F15 C47 C24 112.0(19) . . ?
F15 C47 F35 98(7) . . ?
F35 C47 C24 112(6) . . ?
F36 C47 F12 114(7) . . ?
F36 C47 F13 104.3(15) . . ?
F36 C47 C24 116(2) . . ?
F37 C47 F15 110.1(15) . . ?
F37 C47 C24 112.6(6) . . ?
F37 C47 F35 111(6) . . ?
C20 C48 Cl2 131.5(8) . . ?
C20 C48 H48 115(4) . . ?
C65 C48 C20 119.6(4) . . ?
C65 C48 Cl2 108.8(8) . . ?
C65 C48 H48 126(4) . . ?
Cl2 C48 H48 17(4) . . ?
F14 C49 C36 116.1(7) . . ?
F14 C49 F18 95.9(9) . . ?
F14 C49 F29 126.6(10) . . ?
C36 C49 F18 106.3(5) . . ?
F19 C49 C36 109.8(3) . . ?
F29 C49 C36 113.9(5) . . ?
F29 C49 F18 87.1(10) . . ?
F30 C49 C36 116.9(4) . . ?
F30 C49 F19 106.4(5) . . ?
F30 C49 F31 109.0(9) . . ?
F31 C49 C36 111.7(7) . . ?
F31 C49 F19 102.0(9) . . ?
C41 C50 H50 107.2 . . ?
C41 C50 C71 111.4(3) . . ?
C62 C50 C41 112.8(3) . . ?
C62 C50 H50 107.2 . . ?
C62 C50 C71 110.7(3) . . ?
C71 C50 H50 107.2 . . ?
C38 C51 H51 119.2 . . ?
C39 C51 C38 121.6(3) . . ?
C39 C51 H51 119.2 . . ?
C26 C52 C74 120.4(3) . . ?
C53 C52 C26 120.9(3) . . ?
C53 C52 C74 118.6(3) . . ?
C32 C53 C52 118.5(3) . . ?
C32 C53 H53 120.8 . . ?
C52 C53 H53 120.8 . . ?
C3 B1 C14 102.63(19) . . ?
C6 B1 C3 112.2(2) . . ?
C6 B1 C11 104.29(19) . . ?
C6 B1 C14 113.1(2) . . ?
C11 B1 C3 111.9(2) . . ?
C11 B1 C14 113.0(2) . . ?
C43 C54 H54 119.9 . . ?
C65 C54 C43 120.2(3) . . ?
C65 C54 H54 119.9 . . ?
F21 C55 C32 114.7(5) . . ?
F21 C55 F23 99.8(7) . . ?
F22 C55 C32 108.7(4) . . ?
F23 C55 C32 110.5(6) . . ?
F26 C55 C32 116.0(3) . . ?
F26 C55 F21 115.1(7) . . ?
F26 C55 F23 97.8(6) . . ?
F27 C55 C32 112.7(6) . . ?
F27 C55 F22 112.7(8) . . ?
F27 C55 F28 102.9(8) . . ?
F28 C55 C32 111.8(8) . . ?
F28 C55 F22 107.8(9) . . ?
N3 C56 C70 177.1(4) . . ?
C29 C57 H57 119.5 . . ?
C66 C57 C29 121.1(4) . . ?
C66 C57 H57 119.5 . . ?
C34 C58 H58 119.5 . . ?
C45 C58 C34 121.0(3) . . ?
C45 C58 H58 119.5 . . ?
C41 C59 H59 119.6 . . ?
C66 C59 C41 120.8(4) . . ?
C66 C59 H59 119.6 . . ?
Pd1 C60 H60A 109.5 . . ?
Pd1 C60 H60B 109.5 . . ?
Pd1 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
F9 C61 C18 114.7(3) . . ?
F9 C61 F20 100.4(4) . . ?
F11 C61 F9 109.2(9) . . ?
F11 C61 C18 109.9(8) . . ?
F11 C61 F20 114.0(7) . . ?
C18 C61 F34 98.5(5) . . ?
F20 C61 C18 108.4(3) . . ?
F32 C61 C18 117.9(5) . . ?
F32 C61 F34 76.8(7) . . ?
F33 C61 C18 125.3(11) . . ?
F33 C61 F32 115.8(13) . . ?
F33 C61 F34 84.0(15) . . ?
C50 C62 H62A 109.5 . . ?
C50 C62 H62B 109.5 . . ?
C50 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C34 C63 H63 107.7 . . ?
C34 C63 C69 112.8(3) . . ?
C34 C63 C73 110.2(4) . . ?
C69 C63 H63 107.7 . . ?
C73 C63 H63 107.7 . . ?
C73 C63 C69 110.7(3) . . ?
C46 C64 H64A 109.5 . . ?
C46 C64 H64B 109.5 . . ?
C46 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C48 C65 H65 119.7 . . ?
C54 C65 C48 120.5(3) . . ?
C54 C65 H65 119.7 . . ?
C57 C66 H66 119.4 . . ?
C59 C66 C57 121.1(3) . . ?
C59 C66 H66 119.4 . . ?
C46 C67 H67A 109.5 . . ?
C46 C67 H67B 109.5 . . ?
C46 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C40 C68 H68 107.8 . . ?
C72 C68 C40 113.2(4) . . ?
C72 C68 H68 107.8 . . ?
C75 C68 C40 111.0(4) . . ?
C75 C68 H68 107.8 . . ?
C75 C68 C72 109.2(4) . . ?
C63 C69 H69A 109.5 . . ?
C63 C69 H69B 109.5 . . ?
C63 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C56 C70 H70A 109.5 . . ?
C56 C70 H70B 109.5 . . ?
C56 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C50 C71 H71A 109.5 . . ?
C50 C71 H71B 109.5 . . ?
C50 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C68 C72 H72A 109.5 . . ?
C68 C72 H72B 109.5 . . ?
C68 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C63 C73 H73A 109.5 . . ?
C63 C73 H73B 109.5 . . ?
C63 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
F16 C74 F17 100.6(3) . . ?
F16 C74 C52 111.3(4) . . ?
F16 C74 F24 93.5(10) . . ?
F16 C74 F25 136.7(8) . . ?
F17 C74 C52 109.6(5) . . ?
F17 C74 F25 82.4(8) . . ?
F24 C74 F17 125.8(10) . . ?
F24 C74 C52 113.1(4) . . ?
F25 C74 C52 108.0(6) . . ?
C68 C75 H75A 109.5 . . ?
C68 C75 H75B 109.5 . . ?
C68 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 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 N2 C2 C7 2.5(3) . . . . ?
Pd1 N2 C2 C12 176.8(2) . . . . ?
Pd1 N2 C8 C34 -83.1(3) . . . . ?
Pd1 N2 C8 C40 91.2(3) . . . . ?
Pd1 N1 C7 C2 -4.6(3) . . . . ?
Pd1 N1 C7 C22 -179.5(2) . . . . ?
Pd1 N1 C33 C29 -107.5(3) . . . . ?
Pd1 N1 C33 C41 71.9(3) . . . . ?
Cl1A C35 C39 C51 -179.1(3) . . . . ?
N2 C2 C7 N1 1.3(4) . . . . ?
N2 C2 C7 C22 177.1(2) . . . . ?
N2 C2 C12 C20 -118.9(3) . . . . ?
N2 C2 C12 C23 128.8(3) . . . . ?
N2 C8 C34 C58 171.2(3) . . . . ?
N2 C8 C34 C63 -7.3(5) . . . . ?
N2 C8 C40 C44 -171.2(3) . . . . ?
N2 C8 C40 C68 8.8(4) . . . . ?
N1 C7 C22 C15 117.4(3) . . . . ?
N1 C7 C22 C27 -130.2(3) . . . . ?
N1 C33 C41 C50 -5.8(4) . . . . ?
N1 C33 C41 C59 174.9(3) . . . . ?
C1 C5 C31 F5 58.4(4) . . . . ?
C1 C5 C31 F8 -58.1(4) . . . . ?
C1 C5 C31 F10 179.0(3) . . . . ?
C1 C6 C28 C9 -1.5(4) . . . . ?
C1 C6 B1 C3 151.9(2) . . . . ?
C1 C6 B1 C11 -86.8(3) . . . . ?
C1 C6 B1 C14 36.4(3) . . . . ?
C2 N2 C8 C34 91.9(3) . . . . ?
C2 N2 C8 C40 -93.7(3) . . . . ?
C2 C7 C22 C15 -57.8(3) . . . . ?
C2 C7 C22 C27 54.6(3) . . . . ?
C2 C12 C20 C15 -57.4(3) . . . . ?
C2 C12 C20 C48 122.7(3) . . . . ?
C2 C12 C23 C27 56.2(3) . . . . ?
C2 C12 C23 C35 -126.6(3) . . . . ?
C3 C17 C32 C53 0.5(5) . . . . ?
C3 C17 C32 C55 179.7(3) . . . . ?
C3 C26 C52 C53 1.2(6) . . . . ?
C3 C26 C52 C74 -175.5(4) . . . . ?
C4 C5 C31 F5 -121.4(3) . . . . ?
C4 C5 C31 F8 122.2(3) . . . . ?
C4 C5 C31 F10 -0.8(4) . . . . ?
C4 C9 C28 C6 -0.4(4) . . . . ?
C4 C9 C37 F3 -154.8(3) . . . . ?
C4 C9 C37 F6 -36.0(4) . . . . ?
C4 C9 C37 F7 83.2(4) . . . . ?
C5 C1 C6 C28 2.3(4) . . . . ?
C5 C1 C6 B1 175.7(2) . . . . ?
C5 C4 C9 C28 1.7(4) . . . . ?
C5 C4 C9 C37 -176.5(2) . . . . ?
C6 C1 C5 C4 -1.1(4) . . . . ?
C6 C1 C5 C31 179.1(2) . . . . ?
C7 N1 C33 C29 75.0(3) . . . . ?
C7 N1 C33 C41 -105.6(3) . . . . ?
C7 C2 C12 C20 55.6(3) . . . . ?
C7 C2 C12 C23 -56.7(3) . . . . ?
C7 C22 C27 C23 -57.5(3) . . . . ?
C7 C22 C27 C38 124.4(3) . . . . ?
C8 N2 C2 C7 -173.1(2) . . . . ?
C8 N2 C2 C12 1.2(4) . . . . ?
C8 C34 C58 C45 0.8(5) . . . . ?
C8 C34 C63 C69 -136.2(4) . . . . ?
C8 C34 C63 C73 99.5(4) . . . . ?
C8 C40 C44 C45 -0.5(5) . . . . ?
C8 C40 C68 C72 142.0(3) . . . . ?
C8 C40 C68 C75 -94.8(5) . . . . ?
C9 C4 C5 C1 -0.9(4) . . . . ?
C9 C4 C5 C31 178.9(2) . . . . ?
C10 C11 C16 C25 -0.1(4) . . . . ?
C10 C11 B1 C3 -138.7(2) . . . . ?
C10 C11 B1 C6 99.8(3) . . . . ?
C10 C11 B1 C14 -23.4(3) . . . . ?
C10 C36 C49 F14 -153.7(10) . . . . ?
C10 C36 C49 F18 -48.5(7) . . . . ?
C10 C36 C49 F19 107.6(4) . . . . ?
C10 C36 C49 F29 45.6(12) . . . . ?
C10 C36 C49 F30 -13.6(7) . . . . ?
C10 C36 C49 F31 -140.0(10) . . . . ?
C11 C10 C36 C30 1.4(4) . . . . ?
C11 C10 C36 C49 -175.0(3) . . . . ?
C11 C16 C25 C30 2.2(4) . . . . ?
C11 C16 C25 C42 178.7(2) . . . . ?
C12 C2 C7 N1 -174.0(2) . . . . ?
C12 C2 C7 C22 1.7(3) . . . . ?
C12 C20 C48 C65 -178.8(3) . . . . ?
C12 C20 C48 Cl2 -3.7(10) . . . . ?
C12 C23 C27 C22 1.3(3) . . . . ?
C12 C23 C27 C38 179.5(3) . . . . ?
C12 C23 C35 Cl1A 0.9(4) . . . . ?
C12 C23 C35 C39 -177.8(3) . . . . ?
C13 C14 C21 C24 -2.0(4) . . . . ?
C13 C14 B1 C3 -90.5(3) . . . . ?
C13 C14 B1 C6 30.6(3) . . . . ?
C13 C14 B1 C11 148.8(2) . . . . ?
C13 C18 C19 C24 -1.6(4) . . . . ?
C13 C18 C61 F9 -174.5(4) . . . . ?
C13 C18 C61 F11 -50.9(9) . . . . ?
C13 C18 C61 F20 74.2(4) . . . . ?
C13 C18 C61 F32 -27.7(8) . . . . ?
C13 C18 C61 F33 164.2(17) . . . . ?
C13 C18 C61 F34 -107.2(6) . . . . ?
C14 C13 C18 C19 0.1(4) . . . . ?
C14 C13 C18 C61 -177.5(3) . . . . ?
C14 C21 C24 C19 0.6(4) . . . . ?
C14 C21 C24 C47 178.3(3) . . . . ?
C15 C20 C48 C65 1.3(5) . . . . ?
C15 C20 C48 Cl2 176.4(9) . . . . ?
C15 C22 C27 C23 52.1(3) . . . . ?
C15 C22 C27 C38 -126.0(3) . . . . ?
C15 C43 C54 C65 0.7(5) . . . . ?
C16 C11 B1 C3 47.8(3) . . . . ?
C16 C11 B1 C6 -73.8(3) . . . . ?
C16 C11 B1 C14 163.0(2) . . . . ?
C16 C25 C30 C36 -2.4(4) . . . . ?
C16 C25 C42 F1 -84.1(3) . . . . ?
C16 C25 C42 F2 34.8(4) . . . . ?
C16 C25 C42 F4 156.1(3) . . . . ?
C17 C3 C26 C52 -0.8(4) . . . . ?
C17 C3 B1 C6 -39.5(3) . . . . ?
C17 C3 B1 C11 -156.3(2) . . . . ?
C17 C3 B1 C14 82.2(3) . . . . ?
C17 C32 C53 C52 -0.1(5) . . . . ?
C17 C32 C55 F21 -161.0(7) . . . . ?
C17 C32 C55 F22 -77.1(8) . . . . ?
C17 C32 C55 F23 87.2(6) . . . . ?
C17 C32 C55 F26 -22.9(7) . . . . ?
C17 C32 C55 F27 48.6(7) . . . . ?
C17 C32 C55 F28 164.0(8) . . . . ?
C18 C13 C14 C21 1.7(4) . . . . ?
C18 C13 C14 B1 174.0(2) . . . . ?
C18 C19 C24 C21 1.3(4) . . . . ?
C18 C19 C24 C47 -176.4(3) . . . . ?
C19 C18 C61 F9 7.9(6) . . . . ?
C19 C18 C61 F11 131.4(8) . . . . ?
C19 C18 C61 F20 -103.4(4) . . . . ?
C19 C18 C61 F32 154.6(6) . . . . ?
C19 C18 C61 F33 -13.4(18) . . . . ?
C19 C18 C61 F34 75.2(7) . . . . ?
C19 C24 C47 F12 -131(7) . . . . ?
C19 C24 C47 F13 121.3(7) . . . . ?
C19 C24 C47 F15 -22(2) . . . . ?
C19 C24 C47 F35 -131(7) . . . . ?
C19 C24 C47 F36 2(2) . . . . ?
C19 C24 C47 F37 102.9(9) . . . . ?
C20 C12 C23 C27 -54.5(3) . . . . ?
C20 C12 C23 C35 122.8(3) . . . . ?
C20 C15 C22 C7 58.3(3) . . . . ?
C20 C15 C22 C27 -52.7(3) . . . . ?
C20 C15 C43 C54 0.8(4) . . . . ?
C20 C15 C43 Cl2A -178.5(2) . . . . ?
C20 C48 C65 C54 0.2(5) . . . . ?
C21 C14 B1 C3 81.4(3) . . . . ?
C21 C14 B1 C6 -157.5(2) . . . . ?
C21 C14 B1 C11 -39.3(3) . . . . ?
C21 C24 C47 F12 51(7) . . . . ?
C21 C24 C47 F13 -56.5(7) . . . . ?
C21 C24 C47 F15 160(2) . . . . ?
C21 C24 C47 F35 51(7) . . . . ?
C21 C24 C47 F36 -176(2) . . . . ?
C21 C24 C47 F37 -74.9(9) . . . . ?
C22 C15 C20 C12 -0.3(3) . . . . ?
C22 C15 C20 C48 179.5(3) . . . . ?
C22 C15 C43 C54 179.3(3) . . . . ?
C22 C15 C43 Cl2A 0.0(4) . . . . ?
C22 C27 C38 C51 175.9(3) . . . . ?
C22 C27 C38 Cl1 -21.7(6) . . . . ?
C23 C12 C20 C15 53.8(3) . . . . ?
C23 C12 C20 C48 -126.1(3) . . . . ?
C23 C27 C38 C51 -2.1(4) . . . . ?
C23 C27 C38 Cl1 160.3(5) . . . . ?
C23 C35 C39 C51 -0.4(5) . . . . ?
C25 C30 C36 C10 0.6(4) . . . . ?
C25 C30 C36 C49 177.1(3) . . . . ?
C26 C3 C17 C32 -0.1(4) . . . . ?
C26 C3 B1 C6 149.8(2) . . . . ?
C26 C3 B1 C11 32.9(3) . . . . ?
C26 C3 B1 C14 -88.6(3) . . . . ?
C26 C52 C53 C32 -0.7(6) . . . . ?
C26 C52 C74 F16 125.2(4) . . . . ?
C26 C52 C74 F17 -124.4(4) . . . . ?
C26 C52 C74 F24 21.5(14) . . . . ?
C26 C52 C74 F25 -36.2(11) . . . . ?
C27 C23 C35 Cl1A 178.1(2) . . . . ?
C27 C23 C35 C39 -0.7(4) . . . . ?
C27 C38 C51 C39 1.0(5) . . . . ?
C28 C6 B1 C3 -35.0(3) . . . . ?
C28 C6 B1 C11 86.3(3) . . . . ?
C28 C6 B1 C14 -150.5(2) . . . . ?
C28 C9 C37 F3 27.0(4) . . . . ?
C28 C9 C37 F6 145.9(3) . . . . ?
C28 C9 C37 F7 -94.9(3) . . . . ?
C29 C33 C41 C50 173.6(3) . . . . ?
C29 C33 C41 C59 -5.7(5) . . . . ?
C29 C57 C66 C59 -2.7(7) . . . . ?
C30 C25 C42 F1 92.5(3) . . . . ?
C30 C25 C42 F2 -148.6(3) . . . . ?
C30 C25 C42 F4 -27.3(4) . . . . ?
C30 C36 C49 F14 29.8(11) . . . . ?
C30 C36 C49 F18 135.0(6) . . . . ?
C30 C36 C49 F19 -68.9(5) . . . . ?
C30 C36 C49 F29 -130.9(12) . . . . ?
C30 C36 C49 F30 169.9(6) . . . . ?
C30 C36 C49 F31 43.4(10) . . . . ?
C33 N1 C7 C2 173.2(2) . . . . ?
C33 N1 C7 C22 -1.7(4) . . . . ?
C33 C29 C46 C64 72.5(4) . . . . ?
C33 C29 C46 C67 -163.6(3) . . . . ?
C33 C29 C57 C66 -0.8(5) . . . . ?
C33 C41 C50 C62 95.5(4) . . . . ?
C33 C41 C50 C71 -139.3(3) . . . . ?
C33 C41 C59 C66 2.0(6) . . . . ?
C34 C8 C40 C44 2.9(5) . . . . ?
C34 C8 C40 C68 -177.1(3) . . . . ?
C35 C23 C27 C22 -176.3(2) . . . . ?
C35 C23 C27 C38 1.9(4) . . . . ?
C35 C39 C51 C38 0.2(5) . . . . ?
C36 C10 C11 C16 -1.6(4) . . . . ?
C36 C10 C11 B1 -175.5(2) . . . . ?
C37 C9 C28 C6 177.7(2) . . . . ?
C40 C8 C34 C58 -3.0(5) . . . . ?
C40 C8 C34 C63 178.5(3) . . . . ?
C40 C44 C45 C58 -1.5(6) . . . . ?
C41 C59 C66 C57 2.0(7) . . . . ?
C42 C25 C30 C36 -178.9(3) . . . . ?
C43 C15 C20 C12 178.3(2) . . . . ?
C43 C15 C20 C48 -1.8(4) . . . . ?
C43 C15 C22 C7 -120.2(3) . . . . ?
C43 C15 C22 C27 128.7(3) . . . . ?
C43 C54 C65 C48 -1.2(5) . . . . ?
C44 C40 C68 C72 -38.0(5) . . . . ?
C44 C40 C68 C75 85.2(5) . . . . ?
C44 C45 C58 C34 1.3(6) . . . . ?
C46 C29 C33 N1 8.0(4) . . . . ?
C46 C29 C33 C41 -171.4(3) . . . . ?
C46 C29 C57 C66 175.7(4) . . . . ?
C50 C41 C59 C66 -177.2(4) . . . . ?
C53 C32 C55 F21 18.2(8) . . . . ?
C53 C32 C55 F22 102.1(8) . . . . ?
C53 C32 C55 F23 -93.6(6) . . . . ?
C53 C32 C55 F26 156.3(6) . . . . ?
C53 C32 C55 F27 -132.2(6) . . . . ?
C53 C32 C55 F28 -16.8(9) . . . . ?
C53 C52 C74 F16 -51.5(6) . . . . ?
C53 C52 C74 F17 58.9(6) . . . . ?
C53 C52 C74 F24 -155.2(12) . . . . ?
C53 C52 C74 F25 147.1(9) . . . . ?
B1 C3 C17 C32 -171.4(3) . . . . ?
B1 C3 C26 C52 170.5(3) . . . . ?
B1 C6 C28 C9 -175.1(2) . . . . ?
B1 C11 C16 C25 173.9(2) . . . . ?
B1 C14 C21 C24 -174.4(2) . . . . ?
C55 C32 C53 C52 -179.3(4) . . . . ?
C57 C29 C33 N1 -175.6(3) . . . . ?
C57 C29 C33 C41 5.1(5) . . . . ?
C57 C29 C46 C64 -103.7(4) . . . . ?
C57 C29 C46 C67 20.2(5) . . . . ?
C58 C34 C63 C69 45.4(5) . . . . ?
C58 C34 C63 C73 -78.9(5) . . . . ?
C59 C41 C50 C62 -85.3(4) . . . . ?
C59 C41 C50 C71 39.9(5) . . . . ?
C61 C18 C19 C24 176.0(3) . . . . ?
C63 C34 C58 C45 179.3(4) . . . . ?
C68 C40 C44 C45 179.4(4) . . . . ?
C74 C52 C53 C32 176.0(4) . . . . ?
Cl1 C38 C51 C39 -166.0(4) . . . . ?
Cl2 C48 C65 C54 -176.0(7) . . . . ?
Cl2A C43 C54 C65 179.9(3) . . . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.587
_oxdiff_exptl_absorpt_empirical_full_min 0.538
####################################################################### 
# 
# 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_18122603
_database_code_depnum_ccdc_archive 'CCDC 2021212'
loop_
_audit_author_name
_audit_author_address
'liu zhong'
;Zhongshan University
China
;
_audit_update_record             
;
2020-08-04 deposited with the CCDC.	2020-10-27 downloaded from the CCDC.
;
_audit_creation_date             2020-03-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H45 Br2 Cl N2 Pd'
_chemical_formula_sum            'C41 H45 Br2 Cl N2 Pd'
_chemical_formula_weight         867.46
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H N Br Pd Cl'
_chemical_oxdiff_usercomment     c4a
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   12.8172(2)
_cell_length_b                   18.0795(3)
_cell_length_c                   16.7528(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.9770(10)
_cell_angle_gamma                90
_cell_volume                     3853.36(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6237
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.7900
_cell_measurement_theta_min      4.0870
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    7.173
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.58714
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1752
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0417
_diffrn_reflns_av_unetI/netI     0.0563
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            13144
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         75.395
_diffrn_reflns_theta_min         3.611
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -113.00 -20.00   1.00    2.19    --  -41.14 -38.00 120.00   93
  2  ω    -78.00  -2.00   1.00    2.19    --  -41.14 125.00 -60.00   76
  3  ω      2.00  66.00   1.00    2.19    --   41.14 -99.00 -60.00   64
  4  ω     81.00 170.00   1.00    8.78    --  110.65  77.00-150.00   89
  5  ω     99.00 178.00   1.00    8.78    --  110.65  30.00-180.00   79
  6  ω     82.00 173.00   1.00    8.78    --  110.65  61.00 -90.00   91
  7  ω     39.00 135.00   1.00    8.78    --  110.65 -61.00 120.00   96
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0556378000
_diffrn_orient_matrix_UB_12      0.0705185000
_diffrn_orient_matrix_UB_13      -0.0245836000
_diffrn_orient_matrix_UB_21      -0.1072849000
_diffrn_orient_matrix_UB_22      0.0340056000
_diffrn_orient_matrix_UB_23      -0.0317527000
_diffrn_orient_matrix_UB_31      -0.0080145000
_diffrn_orient_matrix_UB_32      0.0336350000
_diffrn_orient_matrix_UB_33      0.0834750000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6698
_reflns_number_total             7604
_reflns_odcompleteness_completeness 98.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     67.46
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.594
_refine_diff_density_min         -1.427
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         7604
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0532
_refine_ls_restrained_S_all      1.034
_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)+(0.0953P)²+2.6026P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1458
_refine_ls_wR_factor_ref         0.1538
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 Cl1A, C0AA
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Cl1A \\sim C0AA: within 2A with sigma of 0.04 and sigma for terminal atoms of
0.08
Uanis(C1) \\sim Ueq, Uanis(Cl1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(Cl1A) \\sim Ueq, Uanis(C0AA) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
4. Others
 Fixed Sof: C1(0.45) H1A(0.45) H1B(0.45) H1C(0.45) C0AA(0.55) H0AA(0.55)
 H0AB(0.55) H0AC(0.55) Cl1(0.55) Cl1A(0.45)
5.a Ternary CH refined with riding coordinates:
 C5(H5), C11(H11), C13(H13), C17(H17), C20(H20), C30(H30)
5.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C22(H22), C24(H24), C25(H25), C26(H26), C27(H27), C28(H28),
 C29(H29), C32(H32), C33(H33), C34(H34), C35(H35)
5.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C0AA(H0AA,H0AB,H0AC), C31(H31A,H31B,H31C), C36(H36A,H36B,
 H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,
 H40B,H40C), C41(H41A,H41B,H41C), C2(H2A,H2B,H2C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.71607(2) 0.34613(2) 0.57045(2) 0.02487(11) Uani 1 1 d . . . . .
Br2 Br 0.79041(4) -0.01777(3) 0.46973(4) 0.04304(15) Uani 1 1 d . . . . .
Br1 Br 0.66739(6) 0.31629(4) 0.16161(4) 0.05802(19) Uani 1 1 d . . . . .
C1 C 0.650(2) 0.3396(15) 0.6784(13) 0.021(4) Uani 0.45 1 d . U P A 2
H1A H 0.7031 0.3483 0.7228 0.032 Uiso 0.45 1 calc GR . P A 2
H1B H 0.6200 0.2913 0.6834 0.032 Uiso 0.45 1 calc GR . P A 2
H1C H 0.5955 0.3763 0.6786 0.032 Uiso 0.45 1 calc GR . P A 2
C0AA C 0.7666(18) 0.4533(12) 0.5841(9) 0.043(5) Uani 0.55 1 d . U P A 2
H0AA H 0.8257 0.4556 0.6251 0.065 Uiso 0.55 1 calc GR . P A 2
H0AB H 0.7108 0.4835 0.5994 0.065 Uiso 0.55 1 calc GR . P A 2
H0AC H 0.7870 0.4709 0.5342 0.065 Uiso 0.55 1 calc GR . P A 2
N2 N 0.6697(2) 0.23552(19) 0.5352(2) 0.0240(6) Uani 1 1 d . . . . .
N1 N 0.7627(2) 0.34032(19) 0.4539(2) 0.0240(7) Uani 1 1 d . . . . .
C3 C 0.8000(3) 0.4000(2) 0.4073(2) 0.0268(8) Uani 1 1 d . . . . .
C4 C 0.8372(3) 0.1808(3) 0.3532(3) 0.0303(8) Uani 1 1 d . . . . .
C5 C 0.7680(3) 0.2491(2) 0.3379(3) 0.0299(8) Uani 1 1 d . . . . .
H5 H 0.7990 0.2871 0.3063 0.036 Uiso 1 1 calc R . . . .
C6 C 0.6614(3) 0.2217(3) 0.2985(3) 0.0329(9) Uani 1 1 d . . . . .
C7 C 0.7928(3) 0.1254(2) 0.3976(3) 0.0296(8) Uani 1 1 d . . . . .
C8 C 0.7475(3) 0.2760(2) 0.4212(2) 0.0246(7) Uani 1 1 d . . . . .
C9 C 0.6139(3) 0.1827(2) 0.5776(3) 0.0286(8) Uani 1 1 d . . . . .
C10 C 0.6988(3) 0.2179(2) 0.4668(3) 0.0253(8) Uani 1 1 d . . . . .
C11 C 0.6848(3) 0.1456(2) 0.4204(3) 0.0296(9) Uani 1 1 d . . . . .
H11 H 0.6536 0.1064 0.4502 0.036 Uiso 1 1 calc R . . . .
C12 C 0.7266(4) 0.4544(3) 0.3791(3) 0.0347(9) Uani 1 1 d . . . . .
C13 C 0.7827(4) 0.1646(3) 0.6734(3) 0.0359(10) Uani 1 1 d . . . . .
H13 H 0.7974 0.2131 0.6511 0.043 Uiso 1 1 calc R . . . .
C14 C 0.9060(3) 0.4046(3) 0.3954(3) 0.0338(9) Uani 1 1 d . . . . .
C15 C 0.6166(3) 0.1672(3) 0.3425(3) 0.0308(9) Uani 1 1 d . . . . .
C16 C 0.6080(4) 0.2438(3) 0.2257(3) 0.0412(11) Uani 1 1 d . . . . .
C17 C 0.9874(4) 0.3504(3) 0.4351(3) 0.0386(11) Uani 1 1 d . . . . .
H17 H 0.9520 0.3035 0.4434 0.046 Uiso 1 1 calc R . . . .
C18 C 0.5062(3) 0.1714(3) 0.5527(3) 0.0322(9) Uani 1 1 d . . . . .
C19 C 0.6689(4) 0.1455(3) 0.6433(3) 0.0335(9) Uani 1 1 d . . . . .
C20 C 0.4446(3) 0.2173(3) 0.4883(3) 0.0354(9) Uani 1 1 d . . . . .
H20 H 0.4895 0.2251 0.4456 0.042 Uiso 1 1 calc R . . . .
C21 C 0.9359(4) 0.4636(3) 0.3497(3) 0.0454(12) Uani 1 1 d . . . . .
H21 H 1.0059 0.4684 0.3412 0.055 Uiso 1 1 calc R . . . .
C22 C 0.5182(3) 0.1378(3) 0.3159(3) 0.0392(11) Uani 1 1 d . . . . .
H22 H 0.4884 0.1024 0.3465 0.047 Uiso 1 1 calc R . . . .
C23 C 0.8469(4) 0.0602(3) 0.4128(3) 0.0356(9) Uani 1 1 d . . . . .
C24 C 0.9436(4) 0.0486(3) 0.3849(3) 0.0424(11) Uani 1 1 d . . . . .
H24 H 0.9798 0.0045 0.3961 0.051 Uiso 1 1 calc R . . . .
C25 C 0.8633(5) 0.5155(3) 0.3167(3) 0.0475(12) Uani 1 1 d . . . . .
H25 H 0.8842 0.5535 0.2848 0.057 Uiso 1 1 calc R . . . .
C26 C 0.5111(5) 0.0785(3) 0.6581(3) 0.0512(14) Uani 1 1 d . . . . .
H26 H 0.4767 0.0422 0.6842 0.061 Uiso 1 1 calc R . . . .
C27 C 0.4560(4) 0.1184(3) 0.5956(3) 0.0440(12) Uani 1 1 d . . . . .
H27 H 0.3845 0.1096 0.5820 0.053 Uiso 1 1 calc R . . . .
C28 C 0.7603(5) 0.5104(3) 0.3313(3) 0.0433(11) Uani 1 1 d . . . . .
H28 H 0.7120 0.5452 0.3087 0.052 Uiso 1 1 calc R . . . .
C29 C 0.9325(4) 0.1695(3) 0.3237(3) 0.0397(10) Uani 1 1 d . . . . .
H29 H 0.9607 0.2058 0.2933 0.048 Uiso 1 1 calc R . . . .
C30 C 0.6139(4) 0.4535(3) 0.3989(3) 0.0397(10) Uani 1 1 d . . . . .
H30 H 0.6127 0.4240 0.4478 0.048 Uiso 1 1 calc R . . . .
C31 C 0.3430(4) 0.1803(3) 0.4498(4) 0.0454(12) Uani 1 1 d . . . . .
H31A H 0.3594 0.1332 0.4280 0.068 Uiso 1 1 calc GR . . . .
H31B H 0.3099 0.2112 0.4074 0.068 Uiso 1 1 calc GR . . . .
H31C H 0.2963 0.1734 0.4898 0.068 Uiso 1 1 calc GR . . . .
C32 C 0.6148(5) 0.0918(3) 0.6815(3) 0.0467(12) Uani 1 1 d . . . . .
H32 H 0.6501 0.0648 0.7236 0.056 Uiso 1 1 calc R . . . .
C33 C 0.5105(4) 0.2137(3) 0.1989(3) 0.0477(13) Uani 1 1 d . . . . .
H33 H 0.4753 0.2289 0.1498 0.057 Uiso 1 1 calc R . . . .
C34 C 0.9852(4) 0.1030(3) 0.3404(4) 0.0465(12) Uani 1 1 d . . . . .
H34 H 1.0494 0.0950 0.3213 0.056 Uiso 1 1 calc R . . . .
C35 C 0.4651(4) 0.1618(3) 0.2437(4) 0.0487(14) Uani 1 1 d . . . . .
H35 H 0.3990 0.1428 0.2256 0.058 Uiso 1 1 calc R . . . .
C36 C 0.7992(4) 0.1716(3) 0.7642(3) 0.0441(11) Uani 1 1 d . . . . .
H36A H 0.7486 0.2055 0.7812 0.066 Uiso 1 1 calc GR . . . .
H36B H 0.8688 0.1897 0.7810 0.066 Uiso 1 1 calc GR . . . .
H36C H 0.7906 0.1240 0.7880 0.066 Uiso 1 1 calc GR . . . .
C37 C 1.0779(4) 0.3350(4) 0.3857(4) 0.0523(14) Uani 1 1 d . . . . .
H37A H 1.0500 0.3228 0.3315 0.078 Uiso 1 1 calc GR . . . .
H37B H 1.1189 0.2942 0.4091 0.078 Uiso 1 1 calc GR . . . .
H37C H 1.1215 0.3781 0.3856 0.078 Uiso 1 1 calc GR . . . .
C38 C 0.5732(6) 0.5298(4) 0.4157(5) 0.0649(18) Uani 1 1 d . . . . .
H38A H 0.6190 0.5523 0.4584 0.097 Uiso 1 1 calc GR . . . .
H38B H 0.5038 0.5258 0.4312 0.097 Uiso 1 1 calc GR . . . .
H38C H 0.5712 0.5596 0.3681 0.097 Uiso 1 1 calc GR . . . .
C39 C 0.8588(4) 0.1096(4) 0.6433(4) 0.0532(14) Uani 1 1 d . . . . .
H39A H 0.8399 0.0604 0.6575 0.080 Uiso 1 1 calc GR . . . .
H39B H 0.9289 0.1203 0.6676 0.080 Uiso 1 1 calc GR . . . .
H39C H 0.8556 0.1134 0.5859 0.080 Uiso 1 1 calc GR . . . .
C40 C 1.0323(5) 0.3811(4) 0.5180(4) 0.0571(15) Uani 1 1 d . . . . .
H40A H 1.0654 0.4279 0.5113 0.086 Uiso 1 1 calc GR . . . .
H40B H 1.0831 0.3470 0.5438 0.086 Uiso 1 1 calc GR . . . .
H40C H 0.9763 0.3874 0.5506 0.086 Uiso 1 1 calc GR . . . .
C41 C 0.4211(4) 0.2935(3) 0.5221(4) 0.0522(14) Uani 1 1 d . . . . .
H41A H 0.3734 0.2881 0.5616 0.078 Uiso 1 1 calc GR . . . .
H41B H 0.3898 0.3246 0.4792 0.078 Uiso 1 1 calc GR . . . .
H41C H 0.4853 0.3156 0.5465 0.078 Uiso 1 1 calc GR . . . .
C2 C 0.5414(5) 0.4163(6) 0.3330(6) 0.090(3) Uani 1 1 d . . . . .
H2A H 0.5437 0.4424 0.2833 0.135 Uiso 1 1 calc GR . . . .
H2B H 0.4709 0.4168 0.3468 0.135 Uiso 1 1 calc GR . . . .
H2C H 0.5636 0.3661 0.3269 0.135 Uiso 1 1 calc GR . . . .
Cl1 Cl 0.6690(4) 0.3497(4) 0.6950(3) 0.0360(10) Uani 0.55 1 d . U P A 1
Cl1A Cl 0.7714(4) 0.4589(2) 0.6099(3) 0.0335(8) Uani 0.45 1 d . 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 C1 2.09(2) . ?
Pd1 C0AA 2.05(2) . ?
Pd1 N2 2.149(3) . ?
Pd1 N1 2.113(4) . ?
Pd1 Cl1 2.242(6) . ?
Pd1 Cl1A 2.232(4) . ?
Br2 C23 1.894(5) . ?
Br1 C16 1.910(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C0AA H0AA 0.9600 . ?
C0AA H0AB 0.9600 . ?
C0AA H0AC 0.9600 . ?
N2 C9 1.432(5) . ?
N2 C10 1.288(6) . ?
N1 C3 1.447(5) . ?
N1 C8 1.290(5) . ?
C3 C12 1.403(6) . ?
C3 C14 1.398(6) . ?
C4 C5 1.523(6) . ?
C4 C7 1.408(7) . ?
C4 C29 1.388(6) . ?
C5 H5 0.9800 . ?
C5 C6 1.526(6) . ?
C5 C8 1.532(6) . ?
C6 C15 1.395(7) . ?
C6 C16 1.382(7) . ?
C7 C11 1.525(6) . ?
C7 C23 1.376(7) . ?
C8 C10 1.480(6) . ?
C9 C18 1.409(6) . ?
C9 C19 1.404(7) . ?
C10 C11 1.520(6) . ?
C11 H11 0.9800 . ?
C11 C15 1.531(6) . ?
C12 C28 1.391(7) . ?
C12 C30 1.521(7) . ?
C13 H13 0.9800 . ?
C13 C19 1.524(6) . ?
C13 C36 1.516(7) . ?
C13 C39 1.521(7) . ?
C14 C17 1.524(7) . ?
C14 C21 1.395(7) . ?
C15 C22 1.390(6) . ?
C16 C33 1.387(8) . ?
C17 H17 0.9800 . ?
C17 C37 1.529(7) . ?
C17 C40 1.541(8) . ?
C18 C20 1.506(7) . ?
C18 C27 1.401(7) . ?
C19 C32 1.392(7) . ?
C20 H20 0.9800 . ?
C20 C31 1.535(6) . ?
C20 C41 1.534(7) . ?
C21 H21 0.9300 . ?
C21 C25 1.388(9) . ?
C22 H22 0.9300 . ?
C22 C35 1.383(8) . ?
C23 C24 1.392(6) . ?
C24 H24 0.9300 . ?
C24 C34 1.380(8) . ?
C25 H25 0.9300 . ?
C25 C28 1.375(8) . ?
C26 H26 0.9300 . ?
C26 C27 1.392(8) . ?
C26 C32 1.361(8) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?
C29 C34 1.391(8) . ?
C30 H30 0.9800 . ?
C30 C38 1.513(8) . ?
C30 C2 1.511(9) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C33 C35 1.375(10) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?

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
C1 Pd1 N2 93.3(7) . . ?
C1 Pd1 N1 170.3(6) . . ?
C0AA Pd1 C1 96.5(8) . . ?
C0AA Pd1 N2 170.1(5) . . ?
C0AA Pd1 N1 91.7(5) . . ?
N2 Pd1 Cl1 100.67(18) . . ?
N2 Pd1 Cl1A 177.31(16) . . ?
N1 Pd1 N2 78.45(13) . . ?
N1 Pd1 Cl1 178.53(19) . . ?
N1 Pd1 Cl1A 101.74(16) . . ?
Cl1A Pd1 Cl1 79.08(19) . . ?
Pd1 C1 H1A 109.5 . . ?
Pd1 C1 H1B 109.5 . . ?
Pd1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Pd1 C0AA H0AA 109.5 . . ?
Pd1 C0AA H0AB 109.5 . . ?
Pd1 C0AA H0AC 109.5 . . ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C9 N2 Pd1 128.5(3) . . ?
C10 N2 Pd1 112.0(3) . . ?
C10 N2 C9 119.5(4) . . ?
C3 N1 Pd1 127.6(3) . . ?
C8 N1 Pd1 113.0(3) . . ?
C8 N1 C3 119.2(4) . . ?
C12 C3 N1 116.9(4) . . ?
C14 C3 N1 120.7(4) . . ?
C14 C3 C12 122.3(4) . . ?
C7 C4 C5 113.6(4) . . ?
C29 C4 C5 125.3(4) . . ?
C29 C4 C7 120.9(4) . . ?
C4 C5 H5 113.2 . . ?
C4 C5 C6 106.4(4) . . ?
C4 C5 C8 105.4(4) . . ?
C6 C5 H5 113.2 . . ?
C6 C5 C8 104.6(3) . . ?
C8 C5 H5 113.2 . . ?
C15 C6 C5 113.9(4) . . ?
C16 C6 C5 127.5(5) . . ?
C16 C6 C15 118.6(4) . . ?
C4 C7 C11 113.5(4) . . ?
C23 C7 C4 118.7(4) . . ?
C23 C7 C11 127.7(4) . . ?
N1 C8 C5 129.7(4) . . ?
N1 C8 C10 118.2(4) . . ?
C10 C8 C5 112.0(3) . . ?
C18 C9 N2 118.7(4) . . ?
C19 C9 N2 118.3(4) . . ?
C19 C9 C18 123.0(4) . . ?
N2 C10 C8 118.0(4) . . ?
N2 C10 C11 129.7(4) . . ?
C8 C10 C11 112.2(4) . . ?
C7 C11 H11 113.1 . . ?
C7 C11 C15 106.8(4) . . ?
C10 C11 C7 106.3(3) . . ?
C10 C11 H11 113.1 . . ?
C10 C11 C15 103.8(3) . . ?
C15 C11 H11 113.1 . . ?
C3 C12 C30 122.3(4) . . ?
C28 C12 C3 117.5(4) . . ?
C28 C12 C30 120.2(5) . . ?
C19 C13 H13 107.4 . . ?
C36 C13 H13 107.4 . . ?
C36 C13 C19 111.2(4) . . ?
C36 C13 C39 111.7(5) . . ?
C39 C13 H13 107.4 . . ?
C39 C13 C19 111.6(4) . . ?
C3 C14 C17 121.8(4) . . ?
C21 C14 C3 117.3(5) . . ?
C21 C14 C17 120.8(4) . . ?
C6 C15 C11 113.7(4) . . ?
C22 C15 C6 121.1(5) . . ?
C22 C15 C11 125.2(5) . . ?
C6 C16 Br1 120.4(4) . . ?
C6 C16 C33 120.2(5) . . ?
C33 C16 Br1 119.5(4) . . ?
C14 C17 H17 108.2 . . ?
C14 C17 C37 113.9(5) . . ?
C14 C17 C40 108.8(4) . . ?
C37 C17 H17 108.2 . . ?
C37 C17 C40 109.2(5) . . ?
C40 C17 H17 108.2 . . ?
C9 C18 C20 122.9(4) . . ?
C27 C18 C9 116.2(4) . . ?
C27 C18 C20 120.8(4) . . ?
C9 C19 C13 121.3(4) . . ?
C32 C19 C9 117.6(4) . . ?
C32 C19 C13 121.1(4) . . ?
C18 C20 H20 107.4 . . ?
C18 C20 C31 113.9(4) . . ?
C18 C20 C41 109.8(4) . . ?
C31 C20 H20 107.4 . . ?
C41 C20 H20 107.4 . . ?
C41 C20 C31 110.6(4) . . ?
C14 C21 H21 119.3 . . ?
C25 C21 C14 121.4(5) . . ?
C25 C21 H21 119.3 . . ?
C15 C22 H22 120.3 . . ?
C35 C22 C15 119.4(5) . . ?
C35 C22 H22 120.3 . . ?
C7 C23 Br2 121.0(3) . . ?
C7 C23 C24 121.1(5) . . ?
C24 C23 Br2 117.8(4) . . ?
C23 C24 H24 120.3 . . ?
C34 C24 C23 119.4(5) . . ?
C34 C24 H24 120.3 . . ?
C21 C25 H25 120.1 . . ?
C28 C25 C21 119.7(5) . . ?
C28 C25 H25 120.1 . . ?
C27 C26 H26 119.5 . . ?
C32 C26 H26 119.5 . . ?
C32 C26 C27 120.9(5) . . ?
C18 C27 H27 119.4 . . ?
C26 C27 C18 121.2(5) . . ?
C26 C27 H27 119.4 . . ?
C12 C28 H28 119.2 . . ?
C25 C28 C12 121.5(5) . . ?
C25 C28 H28 119.2 . . ?
C4 C29 H29 120.6 . . ?
C4 C29 C34 118.8(5) . . ?
C34 C29 H29 120.6 . . ?
C12 C30 H30 107.4 . . ?
C38 C30 C12 112.8(5) . . ?
C38 C30 H30 107.4 . . ?
C2 C30 C12 111.2(5) . . ?
C2 C30 H30 107.4 . . ?
C2 C30 C38 110.3(6) . . ?
C20 C31 H31A 109.5 . . ?
C20 C31 H31B 109.5 . . ?
C20 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C19 C32 H32 119.5 . . ?
C26 C32 C19 121.0(5) . . ?
C26 C32 H32 119.5 . . ?
C16 C33 H33 119.5 . . ?
C35 C33 C16 121.0(5) . . ?
C35 C33 H33 119.5 . . ?
C24 C34 C29 121.0(4) . . ?
C24 C34 H34 119.5 . . ?
C29 C34 H34 119.5 . . ?
C22 C35 H35 120.1 . . ?
C33 C35 C22 119.7(5) . . ?
C33 C35 H35 120.1 . . ?
C13 C36 H36A 109.5 . . ?
C13 C36 H36B 109.5 . . ?
C13 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C17 C37 H37A 109.5 . . ?
C17 C37 H37B 109.5 . . ?
C17 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C30 C38 H38A 109.5 . . ?
C30 C38 H38B 109.5 . . ?
C30 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C13 C39 H39A 109.5 . . ?
C13 C39 H39B 109.5 . . ?
C13 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C17 C40 H40A 109.5 . . ?
C17 C40 H40B 109.5 . . ?
C17 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C20 C41 H41A 109.5 . . ?
C20 C41 H41B 109.5 . . ?
C20 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C30 C2 H2A 109.5 . . ?
C30 C2 H2B 109.5 . . ?
C30 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 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 N2 C9 C18 102.3(4) . . . . ?
Pd1 N2 C9 C19 -76.5(5) . . . . ?
Pd1 N2 C10 C8 -6.0(4) . . . . ?
Pd1 N2 C10 C11 178.7(3) . . . . ?
Pd1 N1 C3 C12 -69.1(5) . . . . ?
Pd1 N1 C3 C14 107.6(4) . . . . ?
Pd1 N1 C8 C5 178.6(3) . . . . ?
Pd1 N1 C8 C10 1.6(4) . . . . ?
Br2 C23 C24 C34 177.4(4) . . . . ?
Br1 C16 C33 C35 -179.6(4) . . . . ?
N2 C9 C18 C20 -5.7(7) . . . . ?
N2 C9 C18 C27 179.1(4) . . . . ?
N2 C9 C19 C13 4.8(6) . . . . ?
N2 C9 C19 C32 -177.1(4) . . . . ?
N2 C10 C11 C7 -130.0(4) . . . . ?
N2 C10 C11 C15 117.7(5) . . . . ?
N1 C3 C12 C28 -177.3(4) . . . . ?
N1 C3 C12 C30 2.6(6) . . . . ?
N1 C3 C14 C17 -4.1(7) . . . . ?
N1 C3 C14 C21 179.9(4) . . . . ?
N1 C8 C10 N2 3.2(5) . . . . ?
N1 C8 C10 C11 179.3(3) . . . . ?
C3 N1 C8 C5 3.4(6) . . . . ?
C3 N1 C8 C10 -173.7(3) . . . . ?
C3 C12 C28 C25 -4.4(8) . . . . ?
C3 C12 C30 C38 140.5(5) . . . . ?
C3 C12 C30 C2 -95.1(7) . . . . ?
C3 C14 C17 C37 148.9(5) . . . . ?
C3 C14 C17 C40 -88.9(6) . . . . ?
C3 C14 C21 C25 -0.6(8) . . . . ?
C4 C5 C6 C15 54.6(5) . . . . ?
C4 C5 C6 C16 -124.1(5) . . . . ?
C4 C5 C8 N1 125.9(4) . . . . ?
C4 C5 C8 C10 -56.9(4) . . . . ?
C4 C7 C11 C10 -56.7(5) . . . . ?
C4 C7 C11 C15 53.6(5) . . . . ?
C4 C7 C23 Br2 -178.4(3) . . . . ?
C4 C7 C23 C24 -0.3(7) . . . . ?
C4 C29 C34 C24 0.5(9) . . . . ?
C5 C4 C7 C11 0.2(5) . . . . ?
C5 C4 C7 C23 178.0(4) . . . . ?
C5 C4 C29 C34 -177.7(5) . . . . ?
C5 C6 C15 C11 -0.8(5) . . . . ?
C5 C6 C15 C22 178.2(4) . . . . ?
C5 C6 C16 Br1 0.4(7) . . . . ?
C5 C6 C16 C33 -179.3(4) . . . . ?
C5 C8 C10 N2 -174.4(3) . . . . ?
C5 C8 C10 C11 1.8(4) . . . . ?
C6 C5 C8 N1 -122.1(4) . . . . ?
C6 C5 C8 C10 55.1(4) . . . . ?
C6 C15 C22 C35 1.6(7) . . . . ?
C6 C16 C33 C35 0.1(8) . . . . ?
C7 C4 C5 C6 -54.2(5) . . . . ?
C7 C4 C5 C8 56.5(5) . . . . ?
C7 C4 C29 C34 -1.6(8) . . . . ?
C7 C11 C15 C6 -53.4(5) . . . . ?
C7 C11 C15 C22 127.6(4) . . . . ?
C7 C23 C24 C34 -0.7(8) . . . . ?
C8 N1 C3 C12 105.4(5) . . . . ?
C8 N1 C3 C14 -77.9(5) . . . . ?
C8 C5 C6 C15 -56.6(5) . . . . ?
C8 C5 C6 C16 124.6(5) . . . . ?
C8 C10 C11 C7 54.5(4) . . . . ?
C8 C10 C11 C15 -57.9(4) . . . . ?
C9 N2 C10 C8 174.4(3) . . . . ?
C9 N2 C10 C11 -0.9(6) . . . . ?
C9 C18 C20 C31 159.5(4) . . . . ?
C9 C18 C20 C41 -75.8(5) . . . . ?
C9 C18 C27 C26 -1.2(8) . . . . ?
C9 C19 C32 C26 -2.8(8) . . . . ?
C10 N2 C9 C18 -78.2(5) . . . . ?
C10 N2 C9 C19 103.0(5) . . . . ?
C10 C11 C15 C6 58.6(4) . . . . ?
C10 C11 C15 C22 -120.4(4) . . . . ?
C11 C7 C23 Br2 -0.9(7) . . . . ?
C11 C7 C23 C24 177.1(5) . . . . ?
C11 C15 C22 C35 -179.4(4) . . . . ?
C12 C3 C14 C17 172.3(4) . . . . ?
C12 C3 C14 C21 -3.7(7) . . . . ?
C13 C19 C32 C26 175.3(5) . . . . ?
C14 C3 C12 C28 6.2(7) . . . . ?
C14 C3 C12 C30 -173.9(4) . . . . ?
C14 C21 C25 C28 2.2(9) . . . . ?
C15 C6 C16 Br1 -178.3(3) . . . . ?
C15 C6 C16 C33 2.0(7) . . . . ?
C15 C22 C35 C33 0.5(7) . . . . ?
C16 C6 C15 C11 178.1(4) . . . . ?
C16 C6 C15 C22 -2.9(6) . . . . ?
C16 C33 C35 C22 -1.4(8) . . . . ?
C17 C14 C21 C25 -176.7(5) . . . . ?
C18 C9 C19 C13 -173.9(4) . . . . ?
C18 C9 C19 C32 4.2(7) . . . . ?
C19 C9 C18 C20 173.1(4) . . . . ?
C19 C9 C18 C27 -2.2(7) . . . . ?
C20 C18 C27 C26 -176.6(5) . . . . ?
C21 C14 C17 C37 -35.2(7) . . . . ?
C21 C14 C17 C40 87.0(6) . . . . ?
C21 C25 C28 C12 0.4(9) . . . . ?
C23 C7 C11 C10 125.8(5) . . . . ?
C23 C7 C11 C15 -124.0(5) . . . . ?
C23 C24 C34 C29 0.6(9) . . . . ?
C27 C18 C20 C31 -25.5(7) . . . . ?
C27 C18 C20 C41 99.2(5) . . . . ?
C27 C26 C32 C19 -0.4(10) . . . . ?
C28 C12 C30 C38 -39.7(7) . . . . ?
C28 C12 C30 C2 84.8(7) . . . . ?
C29 C4 C5 C6 122.1(5) . . . . ?
C29 C4 C5 C8 -127.1(5) . . . . ?
C29 C4 C7 C11 -176.3(4) . . . . ?
C29 C4 C7 C23 1.5(7) . . . . ?
C30 C12 C28 C25 175.7(5) . . . . ?
C32 C26 C27 C18 2.5(10) . . . . ?
C36 C13 C19 C9 134.1(5) . . . . ?
C36 C13 C19 C32 -44.0(7) . . . . ?
C39 C13 C19 C9 -100.5(6) . . . . ?
C39 C13 C19 C32 81.5(6) . . . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.925
_oxdiff_exptl_absorpt_empirical_full_min 0.667
####################################################################### 
# 
# 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_18112804
_database_code_depnum_ccdc_archive 'CCDC 2021215'
loop_
_audit_author_name
_audit_author_address
'liu zhong'
;Zhongshan University
China
;
_audit_update_record             
;
2020-08-04 deposited with the CCDC.	2020-10-27 downloaded from the CCDC.
;
_audit_creation_date             2020-03-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H51 Cl N2 O2 Pd, C H2 Cl2'
_chemical_formula_sum            'C44 H53 Cl3 N2 O2 Pd'
_chemical_formula_weight         854.63
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N F B Pd'
_chemical_oxdiff_usercomment     c2b
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.7251(4)
_cell_length_b                   18.4561(6)
_cell_length_c                   19.8210(6)
_cell_angle_alpha                90
_cell_angle_beta                 101.805(3)
_cell_angle_gamma                90
_cell_volume                     4198.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    8326
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      29.8460
_cell_measurement_theta_min      3.9420
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.670
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.95672
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0582
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.834
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            19845
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.834
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.266
_diffrn_reflns_theta_min         3.303
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.834
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00  22.00   1.00   22.00    --  -12.17 -99.00  90.00   41
  2  ω    -47.00  84.00   1.00   22.00    --   13.26   0.00  90.00  131
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0035909000
_diffrn_orient_matrix_UB_12      0.0302556000
_diffrn_orient_matrix_UB_13      -0.0224064000
_diffrn_orient_matrix_UB_21      0.0376770000
_diffrn_orient_matrix_UB_22      0.0198225000
_diffrn_orient_matrix_UB_23      0.0261188000
_diffrn_orient_matrix_UB_31      0.0488967000
_diffrn_orient_matrix_UB_32      -0.0129645000
_diffrn_orient_matrix_UB_33      -0.0123096000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8743
_reflns_number_total             10461
_reflns_odcompleteness_completeness 98.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     27.04
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         2.490
_refine_diff_density_min         -1.486
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         10461
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0631
_refine_ls_restrained_S_all      1.117
_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)+(0.0566P)²+15.0585P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1557
_refine_ls_wR_factor_ref         0.1636
_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.a Ternary CH refined with riding coordinates:
 C4(H4), C8(H8), C19(H19), C22(H22), C26(H26), C37(H37)
2.b Secondary CH2 refined with riding coordinates:
 C44(H44A,H44B)
2.c Aromatic/amide H refined with riding coordinates:
 C12(H12), C13(H13), C17(H17), C20(H20), C21(H21), C24(H24), C27(H27),
 C28(H28), C30(H30), C32(H32), C34(H34), C35(H35)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C33(H33A,H33B,
 H33C), C36(H36A,H36B,H36C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,
 H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 -0.07063(2) 0.64075(2) 0.25604(2) 0.01547(9) Uani 1 1 d . . . . .
Cl1 Cl -0.18143(10) 0.55166(6) 0.29130(6) 0.0309(2) Uani 1 1 d . . . . .
Cl3 Cl 0.7482(2) 0.94336(13) 0.43232(12) 0.0858(7) Uani 1 1 d . . . . .
Cl2 Cl 0.5404(2) 0.8656(2) 0.36400(13) 0.1177(11) Uani 1 1 d . . . . .
N1 N 0.0309(3) 0.72343(17) 0.22778(16) 0.0139(6) Uani 1 1 d . . . . .
O2 O 0.4826(3) 0.61599(17) 0.39422(16) 0.0249(6) Uani 1 1 d . . . . .
N2 N 0.0786(3) 0.64330(17) 0.34382(16) 0.0151(6) Uani 1 1 d . . . . .
O1 O 0.1936(3) 0.94378(17) 0.28795(17) 0.0305(7) Uani 1 1 d . . . . .
C1 C -0.2009(3) 0.6454(2) 0.16900(18) 0.0166(7) Uani 1 1 d . . . . .
H1A H -0.2234 0.5971 0.1538 0.025 Uiso 1 1 calc GR . . . .
H1B H -0.1732 0.6707 0.1332 0.025 Uiso 1 1 calc GR . . . .
H1C H -0.2670 0.6705 0.1794 0.025 Uiso 1 1 calc GR . . . .
C2 C 0.1282(3) 0.7334(2) 0.26956(19) 0.0140(7) Uani 1 1 d . . . . .
C3 C 0.1565(3) 0.6868(2) 0.33195(18) 0.0135(7) Uani 1 1 d . . . . .
C4 C 0.2756(3) 0.7047(2) 0.37588(19) 0.0162(7) Uani 1 1 d . . . . .
H4 H 0.2975 0.6732 0.4163 0.019 Uiso 1 1 calc R . . . .
C5 C -0.0050(3) 0.7712(2) 0.16971(19) 0.0173(7) Uani 1 1 d . . . . .
C6 C 0.0425(4) 0.7618(2) 0.1104(2) 0.0210(8) Uani 1 1 d . . . . .
C7 C 0.3603(3) 0.7005(2) 0.3267(2) 0.0178(8) Uani 1 1 d . . . . .
C8 C 0.2222(3) 0.7901(2) 0.2678(2) 0.0172(7) Uani 1 1 d . . . . .
H8 H 0.2037 0.8227 0.2281 0.021 Uiso 1 1 calc R . . . .
C9 C 0.3318(3) 0.7451(2) 0.2694(2) 0.0183(8) Uani 1 1 d . . . . .
C10 C 0.0972(3) 0.6060(2) 0.40902(19) 0.0160(7) Uani 1 1 d . . . . .
C11 C 0.1492(3) 0.5376(2) 0.4161(2) 0.0182(8) Uani 1 1 d . . . . .
C12 C 0.4976(4) 0.7029(2) 0.2288(2) 0.0272(9) Uani 1 1 d . . . . .
H12 H 0.5435 0.7030 0.1957 0.033 Uiso 1 1 calc R . . . .
C13 C 0.5285(4) 0.6588(2) 0.2866(2) 0.0248(9) Uani 1 1 d . . . . .
H13 H 0.5952 0.6303 0.2922 0.030 Uiso 1 1 calc R . . . .
C14 C 0.2651(3) 0.7838(2) 0.3944(2) 0.0181(8) Uani 1 1 d . . . . .
C15 C 0.2216(4) 0.9035(2) 0.3463(2) 0.0239(9) Uani 1 1 d . . . . .
C16 C 0.4596(3) 0.6573(2) 0.3358(2) 0.0195(8) Uani 1 1 d . . . . .
C17 C 0.2782(4) 0.8109(2) 0.4609(2) 0.0232(8) Uani 1 1 d . . . . .
H17 H 0.2965 0.7803 0.4989 0.028 Uiso 1 1 calc R . . . .
C18 C -0.0905(4) 0.8222(2) 0.1740(2) 0.0232(9) Uani 1 1 d . . . . .
C19 C 0.1904(4) 0.5005(2) 0.3572(2) 0.0241(9) Uani 1 1 d . . . . .
H19 H 0.2012 0.5376 0.3238 0.029 Uiso 1 1 calc R . . . .
C20 C 0.3998(4) 0.7467(2) 0.2196(2) 0.0230(8) Uani 1 1 d . . . . .
H20 H 0.3800 0.7764 0.1811 0.028 Uiso 1 1 calc R . . . .
C21 C 0.1604(4) 0.5044(3) 0.4802(2) 0.0264(9) Uani 1 1 d . . . . .
H21 H 0.1934 0.4584 0.4863 0.032 Uiso 1 1 calc R . . . .
C22 C 0.1280(4) 0.7014(3) 0.1048(2) 0.0279(10) Uani 1 1 d . . . . .
H22 H 0.1779 0.6946 0.1504 0.033 Uiso 1 1 calc R . . . .
C23 C 0.2358(3) 0.8292(2) 0.3372(2) 0.0179(8) Uani 1 1 d . . . . .
C24 C 0.0028(4) 0.8097(3) 0.0557(2) 0.0284(10) Uani 1 1 d . . . . .
H24 H 0.0322 0.8057 0.0157 0.034 Uiso 1 1 calc R . . . .
C25 C 0.0595(4) 0.6412(2) 0.4638(2) 0.0214(8) Uani 1 1 d . . . . .
C26 C -0.1470(4) 0.8280(3) 0.2363(3) 0.0299(10) Uani 1 1 d . . . . .
H26 H -0.1356 0.7814 0.2604 0.036 Uiso 1 1 calc R . . . .
C27 C 0.1251(4) 0.5363(3) 0.5343(2) 0.0323(11) Uani 1 1 d . . . . .
H27 H 0.1348 0.5126 0.5765 0.039 Uiso 1 1 calc R . . . .
C28 C 0.0745(4) 0.6044(3) 0.5261(2) 0.0299(10) Uani 1 1 d . . . . .
H28 H 0.0501 0.6260 0.5632 0.036 Uiso 1 1 calc R . . . .
C29 C 0.5834(4) 0.5714(3) 0.4048(3) 0.0345(11) Uani 1 1 d . . . . .
H29A H 0.5770 0.5374 0.3676 0.052 Uiso 1 1 calc GR . . . .
H29B H 0.5903 0.5457 0.4476 0.052 Uiso 1 1 calc GR . . . .
H29C H 0.6512 0.6011 0.4065 0.052 Uiso 1 1 calc GR . . . .
C30 C 0.2344(4) 0.9304(3) 0.4130(2) 0.0316(10) Uani 1 1 d . . . . .
H30 H 0.2235 0.9795 0.4200 0.038 Uiso 1 1 calc R . . . .
C31 C -0.2784(4) 0.8414(3) 0.2163(3) 0.0431(13) Uani 1 1 d . . . . .
H31A H -0.2925 0.8896 0.1983 0.065 Uiso 1 1 calc GR . . . .
H31B H -0.3122 0.8360 0.2562 0.065 Uiso 1 1 calc GR . . . .
H31C H -0.3130 0.8070 0.1818 0.065 Uiso 1 1 calc GR . . . .
C32 C -0.1248(4) 0.8689(2) 0.1178(2) 0.0284(10) Uani 1 1 d . . . . .
H32 H -0.1797 0.9048 0.1197 0.034 Uiso 1 1 calc R . . . .
C33 C -0.1305(4) 0.7066(3) 0.4259(3) 0.0391(12) Uani 1 1 d . . . . .
H33A H -0.1423 0.6812 0.3827 0.059 Uiso 1 1 calc GR . . . .
H33B H -0.1657 0.7537 0.4189 0.059 Uiso 1 1 calc GR . . . .
H33C H -0.1656 0.6797 0.4578 0.059 Uiso 1 1 calc GR . . . .
C34 C 0.2634(4) 0.8841(3) 0.4692(2) 0.0304(10) Uani 1 1 d . . . . .
H34 H 0.2730 0.9031 0.5135 0.036 Uiso 1 1 calc R . . . .
C35 C -0.0778(4) 0.8623(3) 0.0595(2) 0.0321(11) Uani 1 1 d . . . . .
H35 H -0.1012 0.8938 0.0227 0.039 Uiso 1 1 calc R . . . .
C36 C 0.0631(5) 0.6302(3) 0.0845(3) 0.0366(11) Uani 1 1 d . . . . .
H36A H 0.0168 0.6185 0.1178 0.055 Uiso 1 1 calc GR . . . .
H36B H 0.1184 0.5921 0.0833 0.055 Uiso 1 1 calc GR . . . .
H36C H 0.0134 0.6353 0.0398 0.055 Uiso 1 1 calc GR . . . .
C37 C 0.0010(4) 0.7147(3) 0.4551(2) 0.0301(10) Uani 1 1 d . . . . .
H37 H 0.0341 0.7416 0.4211 0.036 Uiso 1 1 calc R . . . .
C38 C 0.0993(5) 0.4473(4) 0.3212(4) 0.060(2) Uani 1 1 d . . . . .
H38A H 0.0897 0.4092 0.3525 0.091 Uiso 1 1 calc GR . . . .
H38B H 0.1240 0.4270 0.2819 0.091 Uiso 1 1 calc GR . . . .
H38C H 0.0264 0.4720 0.3063 0.091 Uiso 1 1 calc GR . . . .
C39 C 0.3064(4) 0.4618(3) 0.3814(3) 0.0358(11) Uani 1 1 d . . . . .
H39A H 0.3622 0.4951 0.4066 0.054 Uiso 1 1 calc GR . . . .
H39B H 0.3340 0.4438 0.3422 0.054 Uiso 1 1 calc GR . . . .
H39C H 0.2960 0.4220 0.4108 0.054 Uiso 1 1 calc GR . . . .
C40 C 0.2071(5) 0.7186(4) 0.0541(3) 0.0451(14) Uani 1 1 d . . . . .
H40A H 0.1617 0.7184 0.0079 0.068 Uiso 1 1 calc GR . . . .
H40B H 0.2672 0.6826 0.0582 0.068 Uiso 1 1 calc GR . . . .
H40C H 0.2418 0.7654 0.0644 0.068 Uiso 1 1 calc GR . . . .
C41 C 0.0209(5) 0.7601(4) 0.5210(3) 0.0487(15) Uani 1 1 d . . . . .
H41A H -0.0167 0.7373 0.5542 0.073 Uiso 1 1 calc GR . . . .
H41B H -0.0112 0.8077 0.5107 0.073 Uiso 1 1 calc GR . . . .
H41C H 0.1029 0.7639 0.5396 0.073 Uiso 1 1 calc GR . . . .
C42 C -0.0896(5) 0.8852(4) 0.2861(3) 0.0538(17) Uani 1 1 d . . . . .
H42A H -0.0071 0.8766 0.2977 0.081 Uiso 1 1 calc GR . . . .
H42B H -0.1209 0.8833 0.3272 0.081 Uiso 1 1 calc GR . . . .
H42C H -0.1041 0.9322 0.2653 0.081 Uiso 1 1 calc GR . . . .
C43 C 0.1658(6) 1.0180(3) 0.2949(3) 0.0483(14) Uani 1 1 d . . . . .
H43A H 0.1363 1.0383 0.2501 0.072 Uiso 1 1 calc GR . . . .
H43B H 0.2346 1.0437 0.3167 0.072 Uiso 1 1 calc GR . . . .
H43C H 0.1077 1.0220 0.3225 0.072 Uiso 1 1 calc GR . . . .
C44 C 0.6134(9) 0.9484(5) 0.3681(5) 0.097(3) Uani 1 1 d . . . . .
H44A H 0.5644 0.9866 0.3802 0.116 Uiso 1 1 calc R . . . .
H44B H 0.6305 0.9598 0.3234 0.116 Uiso 1 1 calc R . . . .


_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 Cl1 2.2916(11) . ?
Pd1 N1 2.081(3) . ?
Pd1 N2 2.201(3) . ?
Pd1 C1 2.059(4) . ?
Cl3 C44 1.818(10) . ?
Cl2 C44 1.746(10) . ?
N1 C2 1.278(5) . ?
N1 C5 1.443(5) . ?
O2 C16 1.367(5) . ?
O2 C29 1.421(5) . ?
N2 C3 1.274(5) . ?
N2 C10 1.440(5) . ?
O1 C15 1.358(5) . ?
O1 C43 1.420(6) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 C3 1.487(5) . ?
C2 C8 1.525(5) . ?
C3 C4 1.523(5) . ?
C4 H4 0.9800 . ?
C4 C7 1.529(5) . ?
C4 C14 1.516(5) . ?
C5 C6 1.411(5) . ?
C5 C18 1.390(6) . ?
C6 C22 1.519(6) . ?
C6 C24 1.402(6) . ?
C7 C9 1.387(6) . ?
C7 C16 1.393(5) . ?
C8 H8 0.9800 . ?
C8 C9 1.525(5) . ?
C8 C23 1.532(5) . ?
C9 C20 1.389(5) . ?
C10 C11 1.397(5) . ?
C10 C25 1.411(5) . ?
C11 C19 1.514(6) . ?
C11 C21 1.393(6) . ?
C12 H12 0.9300 . ?
C12 C13 1.392(6) . ?
C12 C20 1.383(6) . ?
C13 H13 0.9300 . ?
C13 C16 1.387(6) . ?
C14 C17 1.389(6) . ?
C14 C23 1.395(5) . ?
C15 C23 1.398(6) . ?
C15 C30 1.390(6) . ?
C17 H17 0.9300 . ?
C17 C34 1.377(6) . ?
C18 C26 1.520(6) . ?
C18 C32 1.402(6) . ?
C19 H19 0.9800 . ?
C19 C38 1.517(7) . ?
C19 C39 1.525(6) . ?
C20 H20 0.9300 . ?
C21 H21 0.9300 . ?
C21 C27 1.362(7) . ?
C22 H22 0.9800 . ?
C22 C36 1.530(7) . ?
C22 C40 1.534(6) . ?
C24 H24 0.9300 . ?
C24 C35 1.367(7) . ?
C25 C28 1.388(6) . ?
C25 C37 1.515(6) . ?
C26 H26 0.9800 . ?
C26 C31 1.531(7) . ?
C26 C42 1.508(8) . ?
C27 H27 0.9300 . ?
C27 C28 1.385(7) . ?
C28 H28 0.9300 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30 0.9300 . ?
C30 C34 1.390(7) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32 0.9300 . ?
C32 C35 1.382(7) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C33 C37 1.540(7) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37 0.9800 . ?
C37 C41 1.529(7) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9700 . ?
C44 H44B 0.9700 . ?

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 Cl1 177.79(9) . . ?
N1 Pd1 N2 77.95(12) . . ?
N2 Pd1 Cl1 100.52(9) . . ?
C1 Pd1 Cl1 85.15(12) . . ?
C1 Pd1 N1 96.40(14) . . ?
C1 Pd1 N2 174.28(14) . . ?
C2 N1 Pd1 114.5(2) . . ?
C2 N1 C5 120.3(3) . . ?
C5 N1 Pd1 125.0(2) . . ?
C16 O2 C29 117.5(4) . . ?
C3 N2 Pd1 110.6(2) . . ?
C3 N2 C10 118.9(3) . . ?
C10 N2 Pd1 130.5(2) . . ?
C15 O1 C43 117.8(4) . . ?
Pd1 C1 H1A 109.5 . . ?
Pd1 C1 H1B 109.5 . . ?
Pd1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
N1 C2 C3 118.3(3) . . ?
N1 C2 C8 129.6(3) . . ?
C3 C2 C8 112.1(3) . . ?
N2 C3 C2 118.1(3) . . ?
N2 C3 C4 129.8(3) . . ?
C2 C3 C4 111.9(3) . . ?
C3 C4 H4 113.2 . . ?
C3 C4 C7 105.3(3) . . ?
C7 C4 H4 113.2 . . ?
C14 C4 C3 103.7(3) . . ?
C14 C4 H4 113.2 . . ?
C14 C4 C7 107.4(3) . . ?
C6 C5 N1 119.3(3) . . ?
C18 C5 N1 117.5(3) . . ?
C18 C5 C6 123.1(4) . . ?
C5 C6 C22 122.0(4) . . ?
C24 C6 C5 116.2(4) . . ?
C24 C6 C22 121.8(4) . . ?
C9 C7 C4 114.4(3) . . ?
C9 C7 C16 120.0(4) . . ?
C16 C7 C4 125.6(4) . . ?
C2 C8 H8 113.4 . . ?
C2 C8 C9 103.6(3) . . ?
C2 C8 C23 104.2(3) . . ?
C9 C8 H8 113.4 . . ?
C9 C8 C23 107.8(3) . . ?
C23 C8 H8 113.4 . . ?
C7 C9 C8 113.6(3) . . ?
C7 C9 C20 121.1(4) . . ?
C20 C9 C8 125.3(4) . . ?
C11 C10 N2 120.3(3) . . ?
C11 C10 C25 122.5(4) . . ?
C25 C10 N2 117.2(3) . . ?
C10 C11 C19 122.3(3) . . ?
C21 C11 C10 116.5(4) . . ?
C21 C11 C19 121.2(4) . . ?
C13 C12 H12 119.4 . . ?
C20 C12 H12 119.4 . . ?
C20 C12 C13 121.2(4) . . ?
C12 C13 H13 120.0 . . ?
C16 C13 C12 119.9(4) . . ?
C16 C13 H13 120.0 . . ?
C17 C14 C4 125.2(4) . . ?
C17 C14 C23 121.2(4) . . ?
C23 C14 C4 113.6(3) . . ?
O1 C15 C23 116.2(4) . . ?
O1 C15 C30 125.0(4) . . ?
C30 C15 C23 118.8(4) . . ?
O2 C16 C7 116.3(4) . . ?
O2 C16 C13 124.4(4) . . ?
C13 C16 C7 119.3(4) . . ?
C14 C17 H17 120.9 . . ?
C34 C17 C14 118.2(4) . . ?
C34 C17 H17 120.9 . . ?
C5 C18 C26 122.5(4) . . ?
C5 C18 C32 117.5(4) . . ?
C32 C18 C26 120.0(4) . . ?
C11 C19 H19 108.1 . . ?
C11 C19 C38 110.6(4) . . ?
C11 C19 C39 111.9(4) . . ?
C38 C19 H19 108.1 . . ?
C38 C19 C39 110.0(4) . . ?
C39 C19 H19 108.1 . . ?
C9 C20 H20 120.8 . . ?
C12 C20 C9 118.4(4) . . ?
C12 C20 H20 120.8 . . ?
C11 C21 H21 118.6 . . ?
C27 C21 C11 122.8(4) . . ?
C27 C21 H21 118.6 . . ?
C6 C22 H22 107.7 . . ?
C6 C22 C36 110.5(4) . . ?
C6 C22 C40 113.1(4) . . ?
C36 C22 H22 107.7 . . ?
C36 C22 C40 109.9(4) . . ?
C40 C22 H22 107.7 . . ?
C14 C23 C8 114.2(3) . . ?
C14 C23 C15 120.0(4) . . ?
C15 C23 C8 125.8(4) . . ?
C6 C24 H24 119.0 . . ?
C35 C24 C6 122.0(4) . . ?
C35 C24 H24 119.0 . . ?
C10 C25 C37 122.0(4) . . ?
C28 C25 C10 117.3(4) . . ?
C28 C25 C37 120.7(4) . . ?
C18 C26 H26 107.3 . . ?
C18 C26 C31 112.6(4) . . ?
C31 C26 H26 107.3 . . ?
C42 C26 C18 111.8(4) . . ?
C42 C26 H26 107.3 . . ?
C42 C26 C31 110.3(4) . . ?
C21 C27 H27 120.2 . . ?
C21 C27 C28 119.5(4) . . ?
C28 C27 H27 120.2 . . ?
C25 C28 H28 119.3 . . ?
C27 C28 C25 121.4(4) . . ?
C27 C28 H28 119.3 . . ?
O2 C29 H29A 109.5 . . ?
O2 C29 H29B 109.5 . . ?
O2 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C15 C30 H30 119.9 . . ?
C34 C30 C15 120.2(4) . . ?
C34 C30 H30 119.9 . . ?
C26 C31 H31A 109.5 . . ?
C26 C31 H31B 109.5 . . ?
C26 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C18 C32 H32 119.6 . . ?
C35 C32 C18 120.7(4) . . ?
C35 C32 H32 119.6 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C37 C33 H33A 109.5 . . ?
C37 C33 H33B 109.5 . . ?
C37 C33 H33C 109.5 . . ?
C17 C34 C30 121.6(4) . . ?
C17 C34 H34 119.2 . . ?
C30 C34 H34 119.2 . . ?
C24 C35 C32 120.4(4) . . ?
C24 C35 H35 119.8 . . ?
C32 C35 H35 119.8 . . ?
C22 C36 H36A 109.5 . . ?
C22 C36 H36B 109.5 . . ?
C22 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C25 C37 C33 110.5(4) . . ?
C25 C37 H37 107.3 . . ?
C25 C37 C41 114.1(4) . . ?
C33 C37 H37 107.3 . . ?
C41 C37 C33 109.9(4) . . ?
C41 C37 H37 107.3 . . ?
C19 C38 H38A 109.5 . . ?
C19 C38 H38B 109.5 . . ?
C19 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C19 C39 H39A 109.5 . . ?
C19 C39 H39B 109.5 . . ?
C19 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C22 C40 H40A 109.5 . . ?
C22 C40 H40B 109.5 . . ?
C22 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C26 C42 H42A 109.5 . . ?
C26 C42 H42B 109.5 . . ?
C26 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O1 C43 H43A 109.5 . . ?
O1 C43 H43B 109.5 . . ?
O1 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Cl3 C44 H44A 109.8 . . ?
Cl3 C44 H44B 109.8 . . ?
Cl2 C44 Cl3 109.6(5) . . ?
Cl2 C44 H44A 109.8 . . ?
Cl2 C44 H44B 109.8 . . ?
H44A C44 H44B 108.2 . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_date_sample_data_collection 2018-11-28
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.140
_oxdiff_exptl_absorpt_empirical_full_min 0.915
####################################################################### 
# 
# 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_18112110_sq
_database_code_depnum_ccdc_archive 'CCDC 2021211'
loop_
_audit_author_name
_audit_author_address
'liu zhong'
;Zhongshan University
China
;
_audit_update_record             
;
2020-08-04 deposited with the CCDC.	2020-10-27 downloaded from the CCDC.
;
_audit_creation_date             2020-03-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '1(C41 H45 Cl3 N2 Pd)'
_chemical_formula_sum            'C41 H45 Cl3 N2 Pd'
_chemical_formula_weight         778.54
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H Cl N Pb'
_chemical_oxdiff_usercomment     C1a
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 '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                   11.0716(4)
_cell_length_b                   16.3730(6)
_cell_length_c                   21.6279(7)
_cell_angle_alpha                89.420(3)
_cell_angle_beta                 76.403(3)
_cell_angle_gamma                88.652(3)
_cell_volume                     3809.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    12049
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      72.5460
_cell_measurement_theta_min      4.0680
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    6.088
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.37880
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'metallic dark yellow'
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1608
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_av_unetI/netI     0.0733
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            30181
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.885
_diffrn_reflns_theta_min         3.414
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.5826
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -71.00  33.00   1.00   15.00    --  -36.28  57.00-180.00  104
  2  ω   -124.00 -79.00   1.00   15.00    --  -36.28 -99.00  60.00   45
  3  ω    -50.00 -19.00   1.00   15.00    --  -36.28 -57.00 -30.00   31
  4  ω   -125.00 -50.00   1.00   15.00    --  -36.28-178.00 150.00   75
  5  ω    -58.00 -18.00   1.00   15.00    --  -36.28 -77.00-150.00   40
  6  ω   -105.00   2.00   1.00   15.00    --  -36.28 -77.00 -30.00  107
  7  ω    -68.00  26.00   1.00   15.00    --  -36.28  38.00 120.00   94
  8  ω    -70.00 -41.00   1.00   15.00    --  -36.28 178.00   0.00   29
  9  ω    -40.00 -13.00   1.00   15.00    --  -36.28  38.00 150.00   27
 10  ω   -117.00 -90.00   1.00   15.00    --  -36.28 -99.00 120.00   27
 11  ω     -7.00  23.00   1.00   15.00    --  -36.28  38.00 150.00   30
 12  ω    -93.00 -68.00   1.00   15.00    --  -36.28 -57.00 -30.00   25
 13  ω   -119.00 -81.00   1.00   15.00    --  -36.28 -77.00-150.00   38
 14  ω   -130.00 -86.00   1.00   15.00    --  -36.28 178.00   0.00   44
 15  ω     58.00 112.00   1.00   38.00    --  110.16-111.00-180.00   54
 16  ω    104.00 146.00   1.00   38.00    --  110.16 111.00-180.00   42
 17  ω     35.00 112.00   1.00   38.00    --  110.16-111.00  60.00   77
 18  ω    136.00 174.00   1.00   38.00    --  110.16  45.00 150.00   38
 19  ω     55.00 144.00   1.00   38.00    --  110.16 -45.00  60.00   89
 20  ω     96.00 164.00   1.00   38.00    --  110.16  15.00 -30.00   68
 21  ω     93.00 120.00   1.00   38.00    --  110.16  45.00 150.00   27
 22  ω    118.00 178.00   1.00   38.00    --  110.16  61.00-120.00   60
 23  ω    120.00 152.00   1.00   38.00    --  110.16 -30.00-120.00   32
 24  ω     74.00 100.00   1.00   38.00    --  110.16  61.00-120.00   26
 25  ω     39.00 107.00   1.00   38.00    --  110.16 -77.00-180.00   68
 26  ω     54.00 106.00   1.00   38.00    --  110.16-111.00 -30.00   52
 27  ω     26.00 100.00   1.00   38.00    --  110.16 -30.00-120.00   74
 28  ω     23.00 144.00   1.00   38.00    --  110.16 -77.00-120.00  121
 29  ω     84.00 109.00   1.00   38.00    --  110.16-111.00-120.00   25
 30  ω    116.00 143.00   1.00   38.00    --  110.16 111.00 -30.00   27
 31  ω     22.00  94.00   1.00   38.00    --  110.16 -94.00  90.00   72
 32  ω     24.00  89.00   1.00   38.00    --  110.16  15.00 -30.00   65
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0227541000
_diffrn_orient_matrix_UB_12      -0.0007252000
_diffrn_orient_matrix_UB_13      -0.0730576000
_diffrn_orient_matrix_UB_21      0.0515540000
_diffrn_orient_matrix_UB_22      -0.0883298000
_diffrn_orient_matrix_UB_23      -0.0011146000
_diffrn_orient_matrix_UB_31      -0.1316369000
_diffrn_orient_matrix_UB_32      -0.0324914000
_diffrn_orient_matrix_UB_33      0.0056636000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12533
_reflns_number_total             14875
_reflns_odcompleteness_completeness 99.96
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.366
_refine_diff_density_min         -1.358
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.108
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1053
_refine_ls_number_reflns         14875
_refine_ls_number_restraints     541
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0688
_refine_ls_restrained_S_all      1.097
_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)+(0.0760P)²+11.7223P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1742
_refine_ls_wR_factor_ref         0.1820
_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
3. Uiso/Uaniso restraints and constraints
Uanis(Cl3A) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C84) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C86) \\sim Ueq, Uanis(C61) \\sim Ueq, Uanis(C87) \\sim Ueq, Uanis(C67)
\\sim Ueq, Uanis(C88) \\sim Ueq, Uanis(C62) \\sim Ueq, Uanis(C89) \\sim Ueq,
Uanis(C54) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C90) \\sim Ueq, Uanis(C63) \\sim Ueq, Uanis(C91) \\sim Ueq, Uanis(C73)
\\sim Ueq, Uanis(C92) \\sim Ueq, Uanis(C78) \\sim Ueq, Uanis(C93) \\sim Ueq,
Uanis(C77) \\sim Ueq, Uanis(C94) \\sim Ueq, Uanis(C70) \\sim Ueq: with sigma of
0.01 and sigma for terminal atoms of 0.02
Uanis(C100) \\sim Ueq, Uanis(C48) \\sim Ueq, Uanis(C101) \\sim Ueq, Uanis(C39)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Pd2) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C102) \\sim Ueq, Uanis(C72) \\sim Ueq, Uanis(C103) \\sim Ueq, Uanis(C75)
\\sim Ueq, Uanis(C104) \\sim Ueq, Uanis(C79) \\sim Ueq: with sigma of 0.1 and
sigma for terminal atoms of 0.2
Uanis(C83) = Uanis(Cl6A)
Uanis(C1) = Uanis(Cl6)
Uanis(C84) = Uanis(Cl3A)
Uanis(C2) = Uanis(Cl3)
Uanis(C101) = Uanis(C39)
Uanis(C100) = Uanis(C48)
Uanis(C102) = Uanis(C72)
Uanis(C103) = Uanis(C75)
Uanis(C104) = Uanis(C79)
4. Others
 Fixed Sof: C1(0.4) H1A(0.4) H1B(0.4) H1C(0.4) C2(0.5) H2A(0.5) H2B(0.5)
 H2C(0.5) Cl2(0.63494) Cl1(0.63494) Cl3A(0.5) Cl6A(0.4) Cl1A(0.36506)
 Cl2A(0.36506) C39(0.63494) C48(0.63494) H48(0.63494) C54(0.63494)
 H56A(0.63494) H56(0.36506) C61(0.63494) H61(0.63494) C62(0.63494) H62(0.63494)
 C63(0.47051) H64A(0.63494) H64(0.36506) C67(0.63494) H67(0.63494) C69(0.47051)
 H69(0.47051) C70(0.47051) C71(0.47051) H71(0.47051) C72(0.3) H72(0.3)
 C73(0.52949) H73(0.52949) C75(0.7) H75A(0.7) H75B(0.7) H75C(0.7) C76(0.47051)
 H76A(0.47051) H76B(0.47051) H76C(0.47051) C77(0.47051) H77(0.47051)
 C78(0.47051) H78(0.47051) C79(0.3) H79A(0.3) H79B(0.3) H79C(0.3) C80(0.47051)
 H80A(0.47051) H80B(0.47051) H80C(0.47051) C99(0.52949) H99A(0.52949)
 H99B(0.52949) H99C(0.52949) C82(0.47051) H82A(0.47051) H82B(0.47051)
 H82C(0.47051) C83(0.6) H83A(0.6) H83B(0.6) H83C(0.6) Cl6(0.6) C84(0.5)
 H84A(0.5) H84B(0.5) H84C(0.5) Cl3(0.5) C85(0.52949) H85A(0.52949)
 H85B(0.52949) H85C(0.52949) C86(0.36506) C87(0.36506) H87(0.36506)
 C88(0.36506) H88(0.36506) C89(0.36506) H89(0.36506) C90(0.52949) C91(0.47051)
 H91(0.47051) C92(0.52949) H92(0.52949) C93(0.52949) H93(0.52949) C94(0.52949)
 C95(0.52949) H95(0.52949) C96(0.47051) H96A(0.47051) H96B(0.47051)
 H96C(0.47051) C97(0.52949) H97(0.52949) C98(0.52949) H98A(0.52949)
 H98B(0.52949) H98C(0.52949) C81(0.52949) H81A(0.52949) H81B(0.52949)
 H81C(0.52949) C100(0.36506) C101(0.36506) H101(0.36506) C102(0.7) H102(0.7)
 C103(0.3) H10A(0.3) H10B(0.3) H10C(0.3) C104(0.7) H10D(0.7) H10E(0.7) H10F(0.7)
5.a Ternary CH refined with riding coordinates:
 C10(H10), C11(H11), C13(H13), C16(H16), C20(H20), C26(H26), C29(H29),
 C47(H47), C65(H65), C69(H69), C71(H71), C72(H72), C95(H95), C97(H97),
 C102(H102)
5.b Aromatic/amide H refined with riding coordinates:
 C17(H17), C21(H21), C25(H25), C27(H27), C30(H30), C32(H32), C33(H33),
 C36(H36), C40(H40), C43(H43), C48(H48), C49(H49), C50(H50), C56(H56A),
 C56(H56), C57(H57), C60(H60), C61(H61), C62(H62), C64(H64A), C64(H64),
 C66(H66), C67(H67), C73(H73), C77(H77), C78(H78), C87(H87), C88(H88), C89(H89),
  C91(H91), C92(H92), C93(H93), C101(H101)
5.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C34(H34A,H34B,H34C), C45(H45A,H45B,H45C),
 C46(H46A,H46B,H46C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C53(H53A,H53B,
 H53C), C55(H55A,H55B,H55C), C59(H59A,H59B,H59C), C68(H68A,H68B,H68C), C74(H74A,
 H74B,H74C), C75(H75A,H75B,H75C), C76(H76A,H76B,H76C), C79(H79A,H79B,H79C),
 C80(H80A,H80B,H80C), C99(H99A,H99B,H99C), C82(H82A,H82B,H82C), C83(H83A,H83B,
 H83C), C84(H84A,H84B,H84C), C85(H85A,H85B,H85C), C96(H96A,H96B,H96C), C98(H98A,
 H98B,H98C), C81(H81A,H81B,H81C), C103(H10A,H10B,H10C), C104(H10D,H10E,H10F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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
Pd2 Pd 0.87634(3) 0.72897(2) 0.66769(2) 0.02424(11) Uani 1 1 d . U . . .
Pd1 Pd 0.16077(3) 0.20958(2) 0.83761(2) 0.02587(11) Uani 1 1 d . U . . .
Cl4 Cl 0.64363(14) 1.07854(8) 0.55717(9) 0.0427(4) Uani 1 1 d . U . . .
Cl5 Cl 0.39196(15) 0.65309(11) 0.53656(8) 0.0478(4) Uani 1 1 d . U . . .
C1 C 0.971(2) 0.6109(19) 0.6582(17) 0.0316(6) Uani 0.4 1 d . U P A 2
H1A H 1.0583 0.6182 0.6521 0.047 Uiso 0.4 1 calc GR . P A 2
H1B H 0.9545 0.5829 0.6223 0.047 Uiso 0.4 1 calc GR . P A 2
H1C H 0.9405 0.5792 0.6961 0.047 Uiso 0.4 1 calc GR . P A 2
C2 C 0.027(3) 0.1225(19) 0.8810(14) 0.0272(8) Uani 0.5 1 d . U P B 2
H2A H -0.0488 0.1324 0.8674 0.041 Uiso 0.5 1 calc GR . P B 2
H2B H 0.0107 0.1273 0.9264 0.041 Uiso 0.5 1 calc GR . P B 2
H2C H 0.0582 0.0684 0.8686 0.041 Uiso 0.5 1 calc GR . P B 2
Cl2 Cl 0.5788(3) 0.19515(17) 1.01945(13) 0.0461(6) Uani 0.6349 1 d . U P C 2
Cl1 Cl 0.4500(3) 0.57687(15) 0.83746(16) 0.0540(7) Uani 0.6349 1 d . U P D 2
Cl3A Cl 0.1009(4) 0.1851(2) 0.74744(19) 0.0428(8) Uani 0.5 1 d . U P B 2
Cl6A Cl 0.9718(4) 0.7526(5) 0.7428(3) 0.0477(12) Uani 0.4 1 d . U P A 2
N4 N 0.7874(4) 0.7055(2) 0.5922(2) 0.0183(8) Uani 1 1 d . U . . .
N3 N 0.7625(4) 0.8358(2) 0.6683(2) 0.0204(8) Uani 1 1 d . U . . .
N2 N 0.2183(4) 0.2298(3) 0.9236(2) 0.0218(8) Uani 1 1 d . U . . .
N1 N 0.3024(4) 0.2966(3) 0.8081(2) 0.0244(9) Uani 1 1 d . U . . .
Cl1A Cl 0.2789(4) 0.4227(3) 1.0895(2) 0.0519(12) Uani 0.3651 1 d . U P E 1
C3 C 0.7093(4) 0.7620(3) 0.5850(2) 0.0183(9) Uani 1 1 d . U . . .
C4 C 0.6982(4) 0.8348(3) 0.6266(2) 0.0202(9) Uani 1 1 d . U . . .
C5 C 0.3088(4) 0.2784(3) 0.9156(2) 0.0215(10) Uani 1 1 d . U . . .
C6 C 0.8767(5) 0.6353(3) 0.4917(3) 0.0224(10) Uani 1 1 d . U . . .
C7 C 0.6538(4) 0.8458(3) 0.5026(3) 0.0242(10) Uani 1 1 d . U . . .
C8 C 0.3537(5) 0.3173(3) 0.8527(3) 0.0246(10) Uani 1 1 d . U . . .
C9 C 0.3705(5) 0.3986(3) 0.9649(3) 0.0291(11) Uani 1 1 d . U . . .
Cl2A Cl 0.7534(4) 0.3400(4) 0.7798(3) 0.0572(13) Uani 0.3651 1 d . U P C 1
C10 C 0.6210(5) 0.7671(3) 0.5407(2) 0.0233(10) Uani 1 1 d . U . . .
H10 H 0.6256 0.7187 0.5138 0.028 Uiso 1 1 calc R . . . .
C11 C 0.9433(5) 0.7117(3) 0.4644(3) 0.0262(11) Uani 1 1 d . U . . .
H11 H 0.8868 0.7584 0.4783 0.031 Uiso 1 1 calc R . . . .
C12 C 0.4096(5) 0.4361(3) 0.9056(3) 0.0310(11) Uani 1 1 d . U . . .
C13 C 0.3834(5) 0.3070(3) 0.9634(3) 0.0269(10) Uani 1 1 d . U . . .
H13 H 0.3577 0.2813 1.0055 0.032 Uiso 1 1 calc R . . . .
C14 C 0.7487(5) 0.5615(3) 0.5832(3) 0.0281(11) Uani 1 1 d . U . . .
C15 C 0.8023(5) 0.6334(3) 0.5541(3) 0.0229(10) Uani 1 1 d . U . . .
C16 C 0.5180(5) 0.2279(4) 0.7208(3) 0.0367(13) Uani 1 1 d . U . . .
H16 H 0.5216 0.2383 0.7648 0.044 Uiso 1 1 calc R . . . .
C17 C 0.2768(5) 0.7556(4) 0.6308(3) 0.0392(14) Uani 1 1 d . U . . .
H17 H 0.2065 0.7247 0.6330 0.047 Uiso 1 1 calc R . . . .
C18 C 0.6429(4) 0.9144(3) 0.5410(3) 0.0269(11) Uani 1 1 d . U . . .
C19 C 0.4840(5) 0.8489(3) 0.6237(3) 0.0260(11) Uani 1 1 d . U . . .
C20 C 0.6049(5) 0.8963(3) 0.6126(3) 0.0268(11) Uani 1 1 d . U . . .
H20 H 0.5974 0.9456 0.6387 0.032 Uiso 1 1 calc R . . . .
C21 C 0.6880(5) 0.8505(4) 0.4359(3) 0.0322(12) Uani 1 1 d . U . . .
H21 H 0.6982 0.8039 0.4109 0.039 Uiso 1 1 calc R . . . .
C22 C 0.4932(5) 0.7819(3) 0.5843(3) 0.0262(11) Uani 1 1 d . U . . .
C23 C 0.4368(5) 0.2946(3) 0.7010(3) 0.0295(11) Uani 1 1 d . U . . .
C24 C 0.3365(5) 0.3306(3) 0.7452(2) 0.0263(10) Uani 1 1 d . U . . .
C25 C 0.8322(6) 0.4917(3) 0.4843(3) 0.0342(13) Uani 1 1 d . U . . .
H25 H 0.8398 0.4445 0.4600 0.041 Uiso 1 1 calc R . . . .
C26 C 0.6786(6) 0.5604(4) 0.6531(3) 0.0344(13) Uani 1 1 d . U . . .
H26 H 0.7118 0.6043 0.6743 0.041 Uiso 1 1 calc R . . . .
C27 C 0.3750(5) 0.8693(4) 0.6676(3) 0.0331(12) Uani 1 1 d . U . . .
H27 H 0.3708 0.9143 0.6939 0.040 Uiso 1 1 calc R . . . .
C28 C 0.5193(5) 0.2873(3) 0.9295(3) 0.0319(12) Uani 1 1 d . U . . .
C29 C 0.4579(5) 0.3768(4) 0.8515(3) 0.0307(11) Uani 1 1 d . U . . .
H29 H 0.4867 0.4038 0.8102 0.037 Uiso 1 1 calc R . . . .
C30 C 0.8903(5) 0.5618(3) 0.4577(3) 0.0294(11) Uani 1 1 d . U . . .
H30 H 0.9395 0.5603 0.4164 0.035 Uiso 1 1 calc R . . . .
C31 C 0.3874(5) 0.7359(4) 0.5867(3) 0.0332(12) Uani 1 1 d . U . . .
C32 C 0.2722(5) 0.8212(4) 0.6713(3) 0.0373(14) Uani 1 1 d . U . . .
H32 H 0.1991 0.8331 0.7014 0.045 Uiso 1 1 calc R . . . .
C33 C 0.7640(6) 0.4907(3) 0.5453(3) 0.0350(13) Uani 1 1 d . U . . .
H33 H 0.7267 0.4426 0.5623 0.042 Uiso 1 1 calc R . . . .
C34 C 1.0598(5) 0.7231(4) 0.4903(3) 0.0337(13) Uani 1 1 d . U . . .
H34A H 1.0391 0.7151 0.5356 0.051 Uiso 1 1 calc GR . . . .
H34B H 1.0898 0.7774 0.4807 0.051 Uiso 1 1 calc GR . . . .
H34C H 1.1230 0.6841 0.4709 0.051 Uiso 1 1 calc GR . . . .
C35 C 0.6603(5) 0.9902(3) 0.5124(3) 0.0301(11) Uani 1 1 d . U . . .
C36 C 0.4564(6) 0.3223(4) 0.6375(3) 0.0408(14) Uani 1 1 d . U . . .
H36 H 0.5205 0.2990 0.6067 0.049 Uiso 1 1 calc R . . . .
C37 C 0.8356(6) 0.9716(3) 0.6856(3) 0.0361(13) Uani 1 1 d . U . . .
C38 C 0.7622(5) 0.9039(3) 0.7090(3) 0.0322(12) Uani 1 1 d . U . . .
C39 C 0.411(3) 0.5219(14) 0.8975(8) 0.043(2) Uani 0.6349 1 d . U P D 2
C40 C 0.6915(5) 0.9968(4) 0.4458(3) 0.0348(12) Uani 1 1 d . U . . .
H40 H 0.7024 1.0479 0.4265 0.042 Uiso 1 1 calc R . . . .
C41 C 0.2636(7) 0.3933(4) 0.7287(3) 0.0422(15) Uani 1 1 d . U . . .
C42 C 0.1650(6) 0.1959(4) 0.9847(3) 0.0385(13) Uani 1 1 d . U . . .
C43 C 0.3831(7) 0.3830(4) 0.6202(3) 0.0444(15) Uani 1 1 d . U . . .
H43 H 0.3974 0.4000 0.5780 0.053 Uiso 1 1 calc R . . . .
C44 C 0.5583(5) 0.3251(4) 0.8711(3) 0.0337(12) Uani 1 1 d . U . . .
C45 C 0.9788(6) 0.7121(4) 0.3915(3) 0.0399(14) Uani 1 1 d . U . . .
H45A H 1.0441 0.6724 0.3768 0.060 Uiso 1 1 calc GR . . . .
H45B H 1.0069 0.7654 0.3765 0.060 Uiso 1 1 calc GR . . . .
H45C H 0.9076 0.6989 0.3757 0.060 Uiso 1 1 calc GR . . . .
C46 C 0.4620(6) 0.1437(4) 0.7188(4) 0.0432(15) Uani 1 1 d . U . . .
H46A H 0.3816 0.1426 0.7477 0.065 Uiso 1 1 calc GR . . . .
H46B H 0.5154 0.1027 0.7310 0.065 Uiso 1 1 calc GR . . . .
H46C H 0.4537 0.1330 0.6764 0.065 Uiso 1 1 calc GR . . . .
C47 C 0.9113(6) 0.9747(4) 0.6170(4) 0.0395(14) Uani 1 1 d . U . . .
H47 H 0.8585 0.9547 0.5900 0.047 Uiso 1 1 calc R . . . .
C48 C 0.327(3) 0.4401(10) 1.0234(9) 0.039(2) Uani 0.6349 1 d . U P F 2
H48 H 0.3026 0.4139 1.0625 0.047 Uiso 0.6349 1 calc R . P F 2
C49 C 0.7059(5) 0.9278(4) 0.4092(3) 0.0357(13) Uani 1 1 d . U . . .
H49 H 0.7283 0.9330 0.3651 0.043 Uiso 1 1 calc R . . . .
C50 C 0.2881(7) 0.4187(5) 0.6653(3) 0.0477(16) Uani 1 1 d . U . . .
H50 H 0.2397 0.4603 0.6533 0.057 Uiso 1 1 calc R . . . .
C51 C 1.0243(6) 0.9179(4) 0.6075(4) 0.0509(18) Uani 1 1 d . U . . .
H51A H 1.0723 0.9310 0.6376 0.076 Uiso 1 1 calc GR . . . .
H51B H 1.0744 0.9244 0.5651 0.076 Uiso 1 1 calc GR . . . .
H51C H 0.9979 0.8624 0.6138 0.076 Uiso 1 1 calc GR . . . .
C52 C 0.6519(6) 0.2274(5) 0.6798(4) 0.0545(19) Uani 1 1 d . U . . .
H52A H 0.6517 0.2126 0.6370 0.082 Uiso 1 1 calc GR . . . .
H52B H 0.7016 0.1884 0.6969 0.082 Uiso 1 1 calc GR . . . .
H52C H 0.6858 0.2808 0.6800 0.082 Uiso 1 1 calc GR . . . .
C53 C 0.5408(7) 0.5788(5) 0.6608(4) 0.058(2) Uani 1 1 d . U . . .
H53A H 0.5294 0.6329 0.6453 0.087 Uiso 1 1 calc GR . . . .
H53B H 0.4991 0.5752 0.7050 0.087 Uiso 1 1 calc GR . . . .
H53C H 0.5067 0.5399 0.6370 0.087 Uiso 1 1 calc GR . . . .
C54 C 0.6127(10) 0.2429(7) 0.9455(5) 0.028(2) Uani 0.6349 1 d . U P C 2
C55 C 0.6973(8) 0.4815(5) 0.6872(4) 0.059(2) Uani 1 1 d . U . . .
H55A H 0.6470 0.4399 0.6756 0.088 Uiso 1 1 calc GR . . . .
H55B H 0.6734 0.4899 0.7323 0.088 Uiso 1 1 calc GR . . . .
H55C H 0.7832 0.4646 0.6751 0.088 Uiso 1 1 calc GR . . . .
C56 C 0.3259(7) 0.5295(5) 1.0151(5) 0.0584(18) Uani 1 1 d . U . . .
H56A H 0.2982 0.5619 1.0509 0.070 Uiso 0.6349 1 calc R . P F 2
H56 H 0.2987 0.5584 1.0528 0.070 Uiso 0.3651 1 calc R . P F 1
C57 C 0.8380(7) 1.0338(4) 0.7281(4) 0.0509(17) Uani 1 1 d . U . . .
H57 H 0.8847 1.0798 0.7143 0.061 Uiso 1 1 calc R . . . .
C58 C 0.6969(8) 0.8978(5) 0.7714(4) 0.058(2) Uani 1 1 d . U . . .
C59 C 0.9504(7) 1.0612(4) 0.5940(5) 0.060(2) Uani 1 1 d . U . . .
H59A H 0.8794 1.0977 0.6040 0.090 Uiso 1 1 calc GR . . . .
H59B H 0.9838 1.0608 0.5488 0.090 Uiso 1 1 calc GR . . . .
H59C H 1.0125 1.0794 0.6148 0.090 Uiso 1 1 calc GR . . . .
C60 C 0.7022(10) 0.9637(6) 0.8114(4) 0.077(3) Uani 1 1 d . U . . .
H60 H 0.6563 0.9625 0.8534 0.093 Uiso 1 1 calc R . . . .
C61 C 0.6768(9) 0.3234(7) 0.8291(6) 0.030(2) Uani 0.6349 1 d . U P C 2
H61 H 0.6957 0.3522 0.7909 0.036 Uiso 0.6349 1 calc R . P C 2
C62 C 0.7296(12) 0.2335(8) 0.9098(8) 0.033(2) Uani 0.6349 1 d . U P C 2
H62 H 0.7871 0.2008 0.9243 0.039 Uiso 0.6349 1 calc R . P C 2
C63 C 0.2105(19) 0.1024(12) 0.9850(9) 0.042(3) Uani 0.4705 1 d . U P G 2
C64 C 0.3629(7) 0.5668(4) 0.9577(5) 0.0600(18) Uani 1 1 d . U . . .
H64A H 0.3581 0.6236 0.9561 0.072 Uiso 0.6349 1 calc R . P D 2
H64 H 0.3615 0.6233 0.9528 0.072 Uiso 0.3651 1 calc R . P D 1
C65 C 0.1588(10) 0.4343(7) 0.7768(4) 0.084(3) Uani 1 1 d . U . . .
H65 H 0.1579 0.4109 0.8187 0.101 Uiso 1 1 calc R . . . .
C66 C 0.7728(8) 1.0288(5) 0.7902(4) 0.062(2) Uani 1 1 d . U . . .
H66 H 0.7773 1.0708 0.8181 0.074 Uiso 1 1 calc R . . . .
C67 C 0.7642(9) 0.2730(7) 0.8510(6) 0.033(2) Uani 0.6349 1 d . U P C 2
H67 H 0.8446 0.2664 0.8262 0.040 Uiso 0.6349 1 calc R . P C 2
C68 C 0.1806(12) 0.5260(8) 0.7793(7) 0.126(5) Uani 1 1 d . U . . .
H68A H 0.2579 0.5345 0.7910 0.189 Uiso 1 1 calc GR . . . .
H68B H 0.1139 0.5510 0.8103 0.189 Uiso 1 1 calc GR . . . .
H68C H 0.1838 0.5500 0.7383 0.189 Uiso 1 1 calc GR . . . .
C69 C 0.0540(18) 0.3135(15) 1.0240(8) 0.044(4) Uani 0.4705 1 d . U P G 2
H69 H 0.1253 0.3425 0.9985 0.053 Uiso 0.4705 1 calc R . P G 2
C70 C 0.1008(16) 0.2286(12) 1.0330(8) 0.038(3) Uani 0.4705 1 d . U P G 2
C71 C 0.2822(17) 0.0590(10) 0.9274(9) 0.039(3) Uani 0.4705 1 d . U P G 2
H71 H 0.2661 0.0877 0.8901 0.046 Uiso 0.4705 1 calc R . P G 2
C72 C 0.582(3) 0.8494(19) 0.7835(13) 0.056(2) Uani 0.3 1 d . U P H 2
H72 H 0.5729 0.8314 0.7418 0.067 Uiso 0.3 1 calc R . P H 2
C73 C 0.1043(17) 0.0943(11) 1.0634(9) 0.050(3) Uani 0.5295 1 d . U P G 1
H73 H 0.1167 0.0412 1.0766 0.060 Uiso 0.5295 1 calc R . P G 1
C74 C 0.0336(9) 0.4197(6) 0.7623(6) 0.090(3) Uani 1 1 d . U . . .
H74A H 0.0302 0.4457 0.7228 0.135 Uiso 1 1 calc GR . . . .
H74B H -0.0312 0.4420 0.7958 0.135 Uiso 1 1 calc GR . . . .
H74C H 0.0224 0.3620 0.7591 0.135 Uiso 1 1 calc GR . . . .
C75 C 0.5017(13) 0.8227(11) 0.8032(9) 0.086(5) Uani 0.7 1 d . U P H 1
H75A H 0.4695 0.8731 0.8236 0.129 Uiso 0.7 1 calc GR . P H 1
H75B H 0.4596 0.7777 0.8271 0.129 Uiso 0.7 1 calc GR . P H 1
H75C H 0.4884 0.8222 0.7609 0.129 Uiso 0.7 1 calc GR . P H 1
C76 C 0.247(3) -0.0311(13) 0.9232(13) 0.082(7) Uani 0.4705 1 d . U P G 2
H76A H 0.2955 -0.0652 0.9449 0.124 Uiso 0.4705 1 calc GR . P G 2
H76B H 0.2625 -0.0470 0.8794 0.124 Uiso 0.4705 1 calc GR . P G 2
H76C H 0.1601 -0.0372 0.9428 0.124 Uiso 0.4705 1 calc GR . P G 2
C77 C 0.0580(18) 0.1865(13) 1.0910(8) 0.049(3) Uani 0.4705 1 d . U P G 2
H77 H 0.0073 0.2129 1.1258 0.059 Uiso 0.4705 1 calc R . P G 2
C78 C 0.092(2) 0.1057(14) 1.0953(11) 0.063(5) Uani 0.4705 1 d . U P G 2
H78 H 0.0663 0.0783 1.1339 0.076 Uiso 0.4705 1 calc R . P G 2
C79 C 0.615(3) 0.769(3) 0.820(2) 0.087(5) Uani 0.3 1 d . U P H 2
H79A H 0.6993 0.7512 0.8014 0.131 Uiso 0.3 1 calc GR . P H 2
H79B H 0.5597 0.7261 0.8158 0.131 Uiso 0.3 1 calc GR . P H 2
H79C H 0.6067 0.7808 0.8641 0.131 Uiso 0.3 1 calc GR . P H 2
C80 C 0.015(2) 0.3601(15) 1.0870(10) 0.076(6) Uani 0.4705 1 d . U P G 2
H80A H -0.0592 0.3374 1.1126 0.113 Uiso 0.4705 1 calc GR . P G 2
H80B H 0.0007 0.4167 1.0785 0.113 Uiso 0.4705 1 calc GR . P G 2
H80C H 0.0806 0.3554 1.1094 0.113 Uiso 0.4705 1 calc GR . P G 2
C99 C -0.0379(19) 0.3431(12) 0.9561(9) 0.055(5) Uani 0.5295 1 d . U P G 1
H99A H -0.1159 0.3198 0.9768 0.082 Uiso 0.5295 1 calc GR . P G 1
H99B H 0.0002 0.3113 0.9193 0.082 Uiso 0.5295 1 calc GR . P G 1
H99C H -0.0516 0.3982 0.9434 0.082 Uiso 0.5295 1 calc GR . P G 1
C82 C 0.4202(16) 0.0625(13) 0.9237(12) 0.068(6) Uani 0.4705 1 d . U P G 2
H82A H 0.4391 0.1145 0.9386 0.102 Uiso 0.4705 1 calc GR . P G 2
H82B H 0.4654 0.0552 0.8803 0.102 Uiso 0.4705 1 calc GR . P G 2
H82C H 0.4437 0.0198 0.9496 0.102 Uiso 0.4705 1 calc GR . P G 2
C83 C 0.9361(16) 0.7665(16) 0.7477(10) 0.0477(12) Uani 0.6 1 d . U P A 1
H83A H 0.9119 0.8226 0.7567 0.072 Uiso 0.6 1 calc GR . P A 1
H83B H 1.0249 0.7608 0.7396 0.072 Uiso 0.6 1 calc GR . P A 1
H83C H 0.8988 0.7332 0.7837 0.072 Uiso 0.6 1 calc GR . P A 1
Cl6 Cl 0.9991(2) 0.6162(2) 0.6612(2) 0.0316(6) Uani 0.6 1 d . U P A 1
C84 C 0.1325(19) 0.2068(12) 0.7444(9) 0.0428(8) Uani 0.5 1 d . U P B 1
H84A H 0.0493 0.2254 0.7450 0.064 Uiso 0.5 1 calc GR . P B 1
H84B H 0.1445 0.1519 0.7286 0.064 Uiso 0.5 1 calc GR . P B 1
H84C H 0.1907 0.2418 0.7173 0.064 Uiso 0.5 1 calc GR . P B 1
Cl3 Cl 0.0137(5) 0.1191(4) 0.8694(2) 0.0272(8) Uani 0.5 1 d . U P B 1
C85 C -0.0147(17) 0.4028(13) 1.0589(10) 0.071(6) Uani 0.5295 1 d . U P G 1
H85A H -0.0280 0.4556 1.0416 0.107 Uiso 0.5295 1 calc GR . P G 1
H85B H 0.0382 0.4079 1.0880 0.107 Uiso 0.5295 1 calc GR . P G 1
H85C H -0.0931 0.3813 1.0811 0.107 Uiso 0.5295 1 calc GR . P G 1
C86 C 0.6856(19) 0.2986(13) 0.8505(10) 0.032(3) Uani 0.3651 1 d . U P C 1
C87 C 0.7514(18) 0.2473(14) 0.8840(13) 0.028(3) Uani 0.3651 1 d . U P C 1
H87 H 0.8333 0.2334 0.8645 0.033 Uiso 0.3651 1 calc R . P C 1
C88 C 0.7044(16) 0.2169(11) 0.9423(11) 0.031(3) Uani 0.3651 1 d . U P C 1
H88 H 0.7536 0.1850 0.9629 0.038 Uiso 0.3651 1 calc R . P C 1
C89 C 0.5804(16) 0.2339(12) 0.9712(10) 0.028(3) Uani 0.3651 1 d . U P C 1
H89 H 0.5402 0.2148 1.0113 0.034 Uiso 0.3651 1 calc R . P C 1
C90 C 0.1647(14) 0.1224(9) 1.0033(7) 0.036(3) Uani 0.5295 1 d . U P G 1
C91 C 0.1656(18) 0.0639(11) 1.0433(9) 0.052(3) Uani 0.4705 1 d . U P G 2
H91 H 0.1849 0.0088 1.0477 0.062 Uiso 0.4705 1 calc R . P G 2
C92 C 0.0257(16) 0.1483(13) 1.1022(8) 0.054(3) Uani 0.5295 1 d . U P G 1
H92 H -0.0187 0.1302 1.1417 0.065 Uiso 0.5295 1 calc R . P G 1
C93 C 0.0096(15) 0.2296(11) 1.0848(7) 0.052(3) Uani 0.5295 1 d . U P G 1
H93 H -0.0435 0.2642 1.1132 0.063 Uiso 0.5295 1 calc R . P G 1
C94 C 0.0701(15) 0.2591(12) 1.0270(7) 0.039(3) Uani 0.5295 1 d . U P G 1
C95 C 0.0492(14) 0.3429(10) 1.0030(8) 0.039(3) Uani 0.5295 1 d . U P G 1
H95 H 0.1295 0.3651 0.9811 0.047 Uiso 0.5295 1 calc R . P G 1
C96 C -0.0443(19) 0.3166(15) 0.9855(11) 0.062(6) Uani 0.4705 1 d . U P G 2
H96A H -0.0081 0.2993 0.9428 0.094 Uiso 0.4705 1 calc GR . P G 2
H96B H -0.0765 0.3715 0.9849 0.094 Uiso 0.4705 1 calc GR . P G 2
H96C H -0.1107 0.2810 1.0046 0.094 Uiso 0.4705 1 calc GR . P G 2
C97 C 0.2501(15) 0.0627(10) 0.9580(8) 0.039(3) Uani 0.5295 1 d . U P G 1
H97 H 0.2587 0.0835 0.9145 0.047 Uiso 0.5295 1 calc R . P G 1
C98 C 0.1953(17) -0.0234(10) 0.9613(11) 0.064(5) Uani 0.5295 1 d . U P G 1
H98A H 0.2252 -0.0558 0.9920 0.095 Uiso 0.5295 1 calc GR . P G 1
H98B H 0.2203 -0.0487 0.9203 0.095 Uiso 0.5295 1 calc GR . P G 1
H98C H 0.1063 -0.0192 0.9736 0.095 Uiso 0.5295 1 calc GR . P G 1
C81 C 0.3773(16) 0.0582(12) 0.9712(10) 0.067(5) Uani 0.5295 1 d . U P G 1
H81A H 0.4106 0.1120 0.9690 0.100 Uiso 0.5295 1 calc GR . P G 1
H81B H 0.4308 0.0239 0.9401 0.100 Uiso 0.5295 1 calc GR . P G 1
H81C H 0.3718 0.0357 1.0129 0.100 Uiso 0.5295 1 calc GR . P G 1
C100 C 0.331(5) 0.4568(19) 1.0136(17) 0.039(2) Uani 0.3651 1 d . U P E 1
C101 C 0.399(5) 0.520(3) 0.9128(15) 0.043(2) Uani 0.3651 1 d . U P D 1
H101 H 0.4245 0.5475 0.8744 0.052 Uiso 0.3651 1 calc R . P D 1
C102 C 0.6331(11) 0.8153(9) 0.8002(5) 0.056(2) Uani 0.7 1 d . U P H 1
H102 H 0.6656 0.7729 0.7686 0.067 Uiso 0.7 1 calc R . P H 1
C103 C 0.457(3) 0.875(3) 0.819(2) 0.086(5) Uani 0.3 1 d . U P H 2
H10A H 0.4611 0.8904 0.8616 0.129 Uiso 0.3 1 calc GR . P H 2
H10B H 0.4021 0.8297 0.8220 0.129 Uiso 0.3 1 calc GR . P H 2
H10C H 0.4277 0.9199 0.7984 0.129 Uiso 0.3 1 calc GR . P H 2
C104 C 0.6623(14) 0.7860(11) 0.8609(8) 0.087(5) Uani 0.7 1 d . U P H 1
H10D H 0.7507 0.7810 0.8553 0.131 Uiso 0.7 1 calc GR . P H 1
H10E H 0.6256 0.7338 0.8722 0.131 Uiso 0.7 1 calc GR . P H 1
H10F H 0.6292 0.8245 0.8941 0.131 Uiso 0.7 1 calc GR . P H 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
Pd2 C1 2.16(3) . ?
Pd2 Cl6A 2.179(6) . ?
Pd2 N4 2.138(4) . ?
Pd2 N3 2.130(4) . ?
Pd2 C83 2.10(2) . ?
Pd2 Cl6 2.253(4) . ?
Pd1 C2 2.13(3) . ?
Pd1 Cl3A 2.245(4) . ?
Pd1 N2 2.135(4) . ?
Pd1 N1 2.125(4) . ?
Pd1 C84 2.112(19) . ?
Pd1 Cl3 2.210(5) . ?
Cl4 C35 1.731(6) . ?
Cl5 C31 1.737(7) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C2 H2A 0.9600 . ?
C2 H2B 0.9600 . ?
C2 H2C 0.9600 . ?
Cl2 C54 1.736(12) . ?
Cl1 C39 1.554(18) . ?
N4 C3 1.284(6) . ?
N4 C15 1.431(6) . ?
N3 C4 1.275(7) . ?
N3 C38 1.427(7) . ?
N2 C5 1.273(7) . ?
N2 C42 1.426(7) . ?
N1 C8 1.280(7) . ?
N1 C24 1.433(7) . ?
Cl1A C100 1.70(3) . ?
C3 C4 1.485(6) . ?
C3 C10 1.523(7) . ?
C4 C20 1.506(7) . ?
C5 C8 1.478(7) . ?
C5 C13 1.548(7) . ?
C6 C11 1.510(7) . ?
C6 C15 1.408(7) . ?
C6 C30 1.402(7) . ?
C7 C10 1.526(7) . ?
C7 C18 1.390(8) . ?
C7 C21 1.405(8) . ?
C8 C29 1.523(7) . ?
C9 C12 1.393(9) . ?
C9 C13 1.504(8) . ?
C9 C48 1.42(2) . ?
C9 C100 1.41(4) . ?
Cl2A C86 1.68(2) . ?
C10 H10 0.9800 . ?
C10 C22 1.521(7) . ?
C11 H11 0.9800 . ?
C11 C34 1.538(8) . ?
C11 C45 1.532(8) . ?
C12 C29 1.519(8) . ?
C12 C39 1.41(2) . ?
C12 C101 1.38(4) . ?
C13 H13 0.9800 . ?
C13 C28 1.540(8) . ?
C14 C15 1.405(7) . ?
C14 C26 1.528(8) . ?
C14 C33 1.411(8) . ?
C16 H16 0.9800 . ?
C16 C23 1.520(9) . ?
C16 C46 1.530(9) . ?
C16 C52 1.537(9) . ?
C17 H17 0.9300 . ?
C17 C31 1.397(9) . ?
C17 C32 1.384(10) . ?
C18 C20 1.533(8) . ?
C18 C35 1.379(8) . ?
C19 C20 1.531(7) . ?
C19 C22 1.384(8) . ?
C19 C27 1.385(8) . ?
C20 H20 0.9800 . ?
C21 H21 0.9300 . ?
C21 C49 1.384(9) . ?
C22 C31 1.397(7) . ?
C23 C24 1.406(8) . ?
C23 C36 1.410(8) . ?
C24 C41 1.387(9) . ?
C25 H25 0.9300 . ?
C25 C30 1.382(8) . ?
C25 C33 1.357(9) . ?
C26 H26 0.9800 . ?
C26 C53 1.519(9) . ?
C26 C55 1.515(9) . ?
C27 H27 0.9300 . ?
C27 C32 1.386(9) . ?
C28 C44 1.379(9) . ?
C28 C54 1.359(12) . ?
C28 C89 1.51(2) . ?
C29 H29 0.9800 . ?
C29 C44 1.516(8) . ?
C30 H30 0.9300 . ?
C32 H32 0.9300 . ?
C33 H33 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C40 1.403(9) . ?
C36 H36 0.9300 . ?
C36 C43 1.372(10) . ?
C37 C38 1.409(8) . ?
C37 C47 1.524(10) . ?
C37 C57 1.383(9) . ?
C38 C58 1.376(10) . ?
C39 C64 1.48(2) . ?
C40 H40 0.9300 . ?
C40 C49 1.371(9) . ?
C41 C50 1.394(9) . ?
C41 C65 1.513(10) . ?
C42 C63 1.60(2) . ?
C42 C70 1.237(18) . ?
C42 C90 1.264(16) . ?
C42 C94 1.591(18) . ?
C43 H43 0.9300 . ?
C43 C50 1.378(10) . ?
C44 C61 1.410(12) . ?
C44 C86 1.43(2) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 H47 0.9800 . ?
C47 C51 1.517(9) . ?
C47 C59 1.535(8) . ?
C48 H48 0.9300 . ?
C48 C56 1.472(18) . ?
C49 H49 0.9300 . ?
C50 H50 0.9300 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 C62 1.349(18) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9300 . ?
C56 H56 0.9300 . ?
C56 C64 1.356(13) . ?
C56 C100 1.19(3) . ?
C57 H57 0.9300 . ?
C57 C66 1.370(12) . ?
C58 C60 1.402(11) . ?
C58 C72 1.48(3) . ?
C58 C102 1.591(15) . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60 0.9300 . ?
C60 C66 1.348(13) . ?
C61 H61 0.9300 . ?
C61 C67 1.418(15) . ?
C62 H62 0.9300 . ?
C62 C67 1.396(17) . ?
C63 C71 1.49(3) . ?
C63 C91 1.39(2) . ?
C64 H64A 0.9300 . ?
C64 H64 0.9300 . ?
C64 C101 1.23(4) . ?
C65 H65 0.9800 . ?
C65 C68 1.529(17) . ?
C65 C74 1.517(16) . ?
C66 H66 0.9300 . ?
C67 H67 0.9300 . ?
C68 H68A 0.9600 . ?
C68 H68B 0.9600 . ?
C68 H68C 0.9600 . ?
C69 H69 0.9800 . ?
C69 C70 1.50(3) . ?
C69 C80 1.53(3) . ?
C69 C96 1.52(3) . ?
C70 C77 1.41(2) . ?
C71 H71 0.9800 . ?
C71 C76 1.55(2) . ?
C71 C82 1.51(2) . ?
C72 H72 0.9800 . ?
C72 C79 1.61(5) . ?
C72 C103 1.47(5) . ?
C73 H73 0.9300 . ?
C73 C90 1.39(2) . ?
C73 C92 1.37(3) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C75 C102 1.444(18) . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 H77 0.9300 . ?
C77 C78 1.38(3) . ?
C78 H78 0.9300 . ?
C78 C91 1.40(3) . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
C80 H80A 0.9600 . ?
C80 H80B 0.9600 . ?
C80 H80C 0.9600 . ?
C99 H99A 0.9600 . ?
C99 H99B 0.9600 . ?
C99 H99C 0.9600 . ?
C99 C95 1.55(2) . ?
C82 H82A 0.9600 . ?
C82 H82B 0.9600 . ?
C82 H82C 0.9600 . ?
C83 H83A 0.9600 . ?
C83 H83B 0.9600 . ?
C83 H83C 0.9600 . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C85 H85A 0.9600 . ?
C85 H85B 0.9600 . ?
C85 H85C 0.9600 . ?
C85 C95 1.58(2) . ?
C86 C87 1.40(3) . ?
C87 H87 0.9300 . ?
C87 C88 1.34(3) . ?
C88 H88 0.9300 . ?
C88 C89 1.39(2) . ?
C89 H89 0.9300 . ?
C90 C97 1.53(2) . ?
C91 H91 0.9300 . ?
C92 H92 0.9300 . ?
C92 C93 1.40(3) . ?
C93 H93 0.9300 . ?
C93 C94 1.36(2) . ?
C94 C95 1.49(2) . ?
C95 H95 0.9800 . ?
C96 H96A 0.9600 . ?
C96 H96B 0.9600 . ?
C96 H96C 0.9600 . ?
C97 H97 0.9800 . ?
C97 C98 1.54(2) . ?
C97 C81 1.50(2) . ?
C98 H98A 0.9600 . ?
C98 H98B 0.9600 . ?
C98 H98C 0.9600 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?
C101 H101 0.9300 . ?
C102 H102 0.9800 . ?
C102 C104 1.496(19) . ?
C103 H10A 0.9600 . ?
C103 H10B 0.9600 . ?
C103 H10C 0.9600 . ?
C104 H10D 0.9600 . ?
C104 H10E 0.9600 . ?
C104 H10F 0.9600 . ?

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
C1 Pd2 Cl6A 86.4(8) . . ?
N4 Pd2 C1 92.9(8) . . ?
N4 Pd2 Cl6A 178.46(17) . . ?
N4 Pd2 Cl6 99.91(14) . . ?
N3 Pd2 C1 170.0(7) . . ?
N3 Pd2 Cl6A 103.1(2) . . ?
N3 Pd2 N4 77.70(16) . . ?
N3 Pd2 Cl6 176.90(17) . . ?
C83 Pd2 N4 169.6(5) . . ?
C83 Pd2 N3 92.6(6) . . ?
C83 Pd2 Cl6 89.9(6) . . ?
C2 Pd1 Cl3A 86.2(7) . . ?
C2 Pd1 N2 93.0(7) . . ?
N2 Pd1 Cl3A 178.60(15) . . ?
N2 Pd1 Cl3 101.20(16) . . ?
N1 Pd1 C2 171.1(7) . . ?
N1 Pd1 Cl3A 102.69(15) . . ?
N1 Pd1 N2 78.16(17) . . ?
N1 Pd1 Cl3 179.35(16) . . ?
C84 Pd1 N2 168.2(5) . . ?
C84 Pd1 N1 90.1(5) . . ?
C84 Pd1 Cl3 90.6(5) . . ?
Pd2 C1 H1A 109.5 . . ?
Pd2 C1 H1B 109.5 . . ?
Pd2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
Pd1 C2 H2A 109.5 . . ?
Pd1 C2 H2B 109.5 . . ?
Pd1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C3 N4 Pd2 113.4(3) . . ?
C3 N4 C15 120.2(4) . . ?
C15 N4 Pd2 126.3(3) . . ?
C4 N3 Pd2 113.3(3) . . ?
C4 N3 C38 122.9(5) . . ?
C38 N3 Pd2 123.7(4) . . ?
C5 N2 Pd1 112.2(4) . . ?
C5 N2 C42 121.1(5) . . ?
C42 N2 Pd1 126.7(3) . . ?
C8 N1 Pd1 113.1(4) . . ?
C8 N1 C24 122.8(5) . . ?
C24 N1 Pd1 124.1(3) . . ?
N4 C3 C4 117.1(4) . . ?
N4 C3 C10 130.5(5) . . ?
C4 C3 C10 112.4(4) . . ?
N3 C4 C3 118.4(4) . . ?
N3 C4 C20 130.1(5) . . ?
C3 C4 C20 111.5(4) . . ?
N2 C5 C8 118.9(5) . . ?
N2 C5 C13 129.9(5) . . ?
C8 C5 C13 111.2(4) . . ?
C15 C6 C11 121.2(5) . . ?
C30 C6 C11 122.1(5) . . ?
C30 C6 C15 116.5(5) . . ?
C18 C7 C10 112.8(5) . . ?
C18 C7 C21 122.5(5) . . ?
C21 C7 C10 124.7(5) . . ?
N1 C8 C5 117.4(5) . . ?
N1 C8 C29 129.8(5) . . ?
C5 C8 C29 112.7(4) . . ?
C12 C9 C13 114.2(5) . . ?
C12 C9 C48 125.3(8) . . ?
C12 C9 C100 111.4(13) . . ?
C48 C9 C13 120.5(8) . . ?
C100 C9 C13 134.4(13) . . ?
C3 C10 C7 105.2(4) . . ?
C3 C10 H10 113.3 . . ?
C7 C10 H10 113.3 . . ?
C22 C10 C3 104.8(4) . . ?
C22 C10 C7 106.4(4) . . ?
C22 C10 H10 113.3 . . ?
C6 C11 H11 107.8 . . ?
C6 C11 C34 110.7(4) . . ?
C6 C11 C45 112.7(5) . . ?
C34 C11 H11 107.8 . . ?
C45 C11 H11 107.8 . . ?
C45 C11 C34 109.9(5) . . ?
C9 C12 C29 114.0(5) . . ?
C9 C12 C39 122.7(9) . . ?
C39 C12 C29 123.2(9) . . ?
C101 C12 C9 109.3(14) . . ?
C101 C12 C29 136.6(14) . . ?
C5 C13 H13 113.5 . . ?
C9 C13 C5 105.7(4) . . ?
C9 C13 H13 113.5 . . ?
C9 C13 C28 106.1(4) . . ?
C28 C13 C5 103.6(4) . . ?
C28 C13 H13 113.5 . . ?
C15 C14 C26 121.2(5) . . ?
C15 C14 C33 117.0(5) . . ?
C33 C14 C26 121.8(5) . . ?
C6 C15 N4 119.5(4) . . ?
C14 C15 N4 117.5(5) . . ?
C14 C15 C6 122.8(5) . . ?
C23 C16 H16 107.8 . . ?
C23 C16 C46 111.1(5) . . ?
C23 C16 C52 112.6(6) . . ?
C46 C16 H16 107.8 . . ?
C46 C16 C52 109.7(6) . . ?
C52 C16 H16 107.8 . . ?
C31 C17 H17 120.1 . . ?
C32 C17 H17 120.1 . . ?
C32 C17 C31 119.8(5) . . ?
C7 C18 C20 114.4(5) . . ?
C35 C18 C7 118.6(5) . . ?
C35 C18 C20 126.9(5) . . ?
C22 C19 C20 112.8(5) . . ?
C22 C19 C27 122.0(5) . . ?
C27 C19 C20 125.2(5) . . ?
C4 C20 C18 106.7(4) . . ?
C4 C20 C19 104.0(4) . . ?
C4 C20 H20 113.0 . . ?
C18 C20 H20 113.0 . . ?
C19 C20 C18 106.3(4) . . ?
C19 C20 H20 113.0 . . ?
C7 C21 H21 121.5 . . ?
C49 C21 C7 116.9(6) . . ?
C49 C21 H21 121.5 . . ?
C19 C22 C10 114.8(4) . . ?
C19 C22 C31 118.8(5) . . ?
C31 C22 C10 126.4(5) . . ?
C24 C23 C16 121.2(5) . . ?
C24 C23 C36 116.7(6) . . ?
C36 C23 C16 122.0(6) . . ?
C23 C24 N1 118.6(5) . . ?
C41 C24 N1 118.9(5) . . ?
C41 C24 C23 122.2(5) . . ?
C30 C25 H25 119.5 . . ?
C33 C25 H25 119.5 . . ?
C33 C25 C30 121.1(5) . . ?
C14 C26 H26 107.1 . . ?
C53 C26 C14 111.7(6) . . ?
C53 C26 H26 107.1 . . ?
C55 C26 C14 113.4(6) . . ?
C55 C26 H26 107.1 . . ?
C55 C26 C53 110.1(6) . . ?
C19 C27 H27 120.7 . . ?
C19 C27 C32 118.6(6) . . ?
C32 C27 H27 120.7 . . ?
C44 C28 C13 114.3(5) . . ?
C44 C28 C89 135.3(9) . . ?
C54 C28 C13 133.9(7) . . ?
C54 C28 C44 111.8(7) . . ?
C89 C28 C13 110.3(9) . . ?
C8 C29 H29 113.3 . . ?
C12 C29 C8 106.2(4) . . ?
C12 C29 H29 113.3 . . ?
C44 C29 C8 104.1(5) . . ?
C44 C29 C12 106.0(5) . . ?
C44 C29 H29 113.3 . . ?
C6 C30 H30 119.3 . . ?
C25 C30 C6 121.3(5) . . ?
C25 C30 H30 119.3 . . ?
C17 C31 Cl5 119.3(4) . . ?
C22 C31 Cl5 120.9(5) . . ?
C22 C31 C17 119.8(6) . . ?
C17 C32 C27 120.9(6) . . ?
C17 C32 H32 119.5 . . ?
C27 C32 H32 119.5 . . ?
C14 C33 H33 119.5 . . ?
C25 C33 C14 121.0(5) . . ?
C25 C33 H33 119.5 . . ?
C11 C34 H34A 109.5 . . ?
C11 C34 H34B 109.5 . . ?
C11 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C18 C35 Cl4 121.1(5) . . ?
C18 C35 C40 120.0(6) . . ?
C40 C35 Cl4 118.8(4) . . ?
C23 C36 H36 119.2 . . ?
C43 C36 C23 121.6(6) . . ?
C43 C36 H36 119.2 . . ?
C38 C37 C47 121.2(5) . . ?
C57 C37 C38 116.9(7) . . ?
C57 C37 C47 121.9(6) . . ?
C37 C38 N3 119.2(5) . . ?
C58 C38 N3 118.0(6) . . ?
C58 C38 C37 122.6(6) . . ?
C12 C39 Cl1 132.0(14) . . ?
C12 C39 C64 113.2(12) . . ?
C64 C39 Cl1 114.8(15) . . ?
C35 C40 H40 120.0 . . ?
C49 C40 C35 120.0(5) . . ?
C49 C40 H40 120.0 . . ?
C24 C41 C50 118.3(6) . . ?
C24 C41 C65 122.3(6) . . ?
C50 C41 C65 119.3(7) . . ?
N2 C42 C63 108.1(9) . . ?
N2 C42 C94 110.9(8) . . ?
C70 C42 N2 130.2(11) . . ?
C70 C42 C63 121.5(13) . . ?
C90 C42 N2 129.4(9) . . ?
C90 C42 C94 118.2(11) . . ?
C36 C43 H43 120.0 . . ?
C36 C43 C50 120.0(6) . . ?
C50 C43 H43 120.0 . . ?
C28 C44 C29 113.9(5) . . ?
C28 C44 C61 129.1(7) . . ?
C28 C44 C86 103.3(10) . . ?
C61 C44 C29 117.0(7) . . ?
C86 C44 C29 142.8(11) . . ?
C11 C45 H45A 109.5 . . ?
C11 C45 H45B 109.5 . . ?
C11 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C16 C46 H46A 109.5 . . ?
C16 C46 H46B 109.5 . . ?
C16 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C37 C47 H47 107.3 . . ?
C37 C47 C59 113.4(6) . . ?
C51 C47 C37 111.0(6) . . ?
C51 C47 H47 107.3 . . ?
C51 C47 C59 110.3(5) . . ?
C59 C47 H47 107.3 . . ?
C9 C48 H48 123.9 . . ?
C9 C48 C56 112.3(12) . . ?
C56 C48 H48 123.9 . . ?
C21 C49 H49 119.1 . . ?
C40 C49 C21 121.9(6) . . ?
C40 C49 H49 119.1 . . ?
C41 C50 H50 119.5 . . ?
C43 C50 C41 121.0(7) . . ?
C43 C50 H50 119.5 . . ?
C47 C51 H51A 109.5 . . ?
C47 C51 H51B 109.5 . . ?
C47 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C16 C52 H52A 109.5 . . ?
C16 C52 H52B 109.5 . . ?
C16 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C26 C53 H53A 109.5 . . ?
C26 C53 H53B 109.5 . . ?
C26 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C28 C54 Cl2 116.9(8) . . ?
C62 C54 Cl2 117.0(9) . . ?
C62 C54 C28 126.1(11) . . ?
C26 C55 H55A 109.5 . . ?
C26 C55 H55B 109.5 . . ?
C26 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C48 C56 H56A 118.4 . . ?
C64 C56 C48 123.2(10) . . ?
C64 C56 H56A 118.4 . . ?
C64 C56 H56 122.6 . . ?
C100 C56 H56 122.6 . . ?
C100 C56 C64 114.9(18) . . ?
C37 C57 H57 119.4 . . ?
C66 C57 C37 121.2(7) . . ?
C66 C57 H57 119.4 . . ?
C38 C58 C60 117.3(8) . . ?
C38 C58 C72 116.5(13) . . ?
C38 C58 C102 122.1(7) . . ?
C60 C58 C72 118.7(13) . . ?
C60 C58 C102 120.1(8) . . ?
C47 C59 H59A 109.5 . . ?
C47 C59 H59B 109.5 . . ?
C47 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60 119.4 . . ?
C66 C60 C58 121.1(8) . . ?
C66 C60 H60 119.4 . . ?
C44 C61 H61 123.5 . . ?
C44 C61 C67 113.1(10) . . ?
C67 C61 H61 123.5 . . ?
C54 C62 H62 120.1 . . ?
C54 C62 C67 119.8(10) . . ?
C67 C62 H62 120.1 . . ?
C71 C63 C42 123.5(13) . . ?
C91 C63 C42 112.8(17) . . ?
C91 C63 C71 123.4(18) . . ?
C39 C64 H64A 118.3 . . ?
C56 C64 C39 123.4(10) . . ?
C56 C64 H64A 118.3 . . ?
C56 C64 H64 122.8 . . ?
C101 C64 C56 114.5(18) . . ?
C101 C64 H64 122.8 . . ?
C41 C65 H65 108.1 . . ?
C41 C65 C68 110.5(9) . . ?
C41 C65 C74 111.7(9) . . ?
C68 C65 H65 108.1 . . ?
C74 C65 H65 108.1 . . ?
C74 C65 C68 110.3(8) . . ?
C57 C66 H66 119.6 . . ?
C60 C66 C57 120.9(7) . . ?
C60 C66 H66 119.6 . . ?
C61 C67 H67 120.0 . . ?
C62 C67 C61 120.1(10) . . ?
C62 C67 H67 120.0 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C69 H69 105.8 . . ?
C70 C69 C80 112.1(18) . . ?
C70 C69 C96 113.3(18) . . ?
C80 C69 H69 105.8 . . ?
C96 C69 H69 105.8 . . ?
C96 C69 C80 113.3(18) . . ?
C42 C70 C69 115.6(15) . . ?
C42 C70 C77 123.3(18) . . ?
C77 C70 C69 120.5(17) . . ?
C63 C71 H71 107.7 . . ?
C63 C71 C76 114.4(17) . . ?
C63 C71 C82 110.4(17) . . ?
C76 C71 H71 107.7 . . ?
C82 C71 H71 107.7 . . ?
C82 C71 C76 108.8(17) . . ?
C58 C72 H72 106.3 . . ?
C58 C72 C79 105(3) . . ?
C79 C72 H72 106.3 . . ?
C103 C72 C58 127(3) . . ?
C103 C72 H72 106.3 . . ?
C103 C72 C79 104(3) . . ?
C90 C73 H73 121.4 . . ?
C92 C73 H73 121.4 . . ?
C92 C73 C90 117.1(16) . . ?
C65 C74 H74A 109.5 . . ?
C65 C74 H74B 109.5 . . ?
C65 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C102 C75 H75A 109.5 . . ?
C102 C75 H75B 109.5 . . ?
C102 C75 H75C 109.5 . . ?
C71 C76 H76A 109.5 . . ?
C71 C76 H76B 109.5 . . ?
C71 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C70 C77 H77 120.5 . . ?
C78 C77 C70 119.0(18) . . ?
C78 C77 H77 120.5 . . ?
C77 C78 H78 119.2 . . ?
C77 C78 C91 121.7(19) . . ?
C91 C78 H78 119.2 . . ?
C72 C79 H79A 109.5 . . ?
C72 C79 H79B 109.5 . . ?
C72 C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C69 C80 H80A 109.5 . . ?
C69 C80 H80B 109.5 . . ?
C69 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
H99A C99 H99B 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C95 C99 H99A 109.5 . . ?
C95 C99 H99B 109.5 . . ?
C95 C99 H99C 109.5 . . ?
C71 C82 H82A 109.5 . . ?
C71 C82 H82B 109.5 . . ?
C71 C82 H82C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
Pd2 C83 H83A 109.5 . . ?
Pd2 C83 H83B 109.5 . . ?
Pd2 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
Pd1 C84 H84A 109.5 . . ?
Pd1 C84 H84B 109.5 . . ?
Pd1 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C95 C85 H85A 109.5 . . ?
C95 C85 H85B 109.5 . . ?
C95 C85 H85C 109.5 . . ?
C44 C86 Cl2A 111.4(15) . . ?
C87 C86 Cl2A 122.0(18) . . ?
C87 C86 C44 126.6(18) . . ?
C86 C87 H87 117.7 . . ?
C88 C87 C86 124.5(19) . . ?
C88 C87 H87 117.7 . . ?
C87 C88 H88 120.7 . . ?
C87 C88 C89 118.7(19) . . ?
C89 C88 H88 120.7 . . ?
C28 C89 H89 124.3 . . ?
C88 C89 C28 111.4(18) . . ?
C88 C89 H89 124.3 . . ?
C42 C90 C73 125.3(16) . . ?
C42 C90 C97 116.0(12) . . ?
C73 C90 C97 118.4(14) . . ?
C63 C91 C78 121.7(19) . . ?
C63 C91 H91 119.1 . . ?
C78 C91 H91 119.1 . . ?
C73 C92 H92 118.6 . . ?
C73 C92 C93 122.7(16) . . ?
C93 C92 H92 118.6 . . ?
C92 C93 H93 119.4 . . ?
C94 C93 C92 121.2(17) . . ?
C94 C93 H93 119.4 . . ?
C93 C94 C42 114.5(16) . . ?
C93 C94 C95 124.1(16) . . ?
C95 C94 C42 121.4(11) . . ?
C99 C95 C85 106.0(14) . . ?
C99 C95 H95 108.8 . . ?
C85 C95 H95 108.8 . . ?
C94 C95 C99 112.2(13) . . ?
C94 C95 C85 112.0(15) . . ?
C94 C95 H95 108.8 . . ?
C69 C96 H96A 109.5 . . ?
C69 C96 H96B 109.5 . . ?
C69 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C90 C97 H97 107.8 . . ?
C90 C97 C98 112.0(13) . . ?
C98 C97 H97 107.8 . . ?
C81 C97 C90 111.0(15) . . ?
C81 C97 H97 107.8 . . ?
C81 C97 C98 110.1(14) . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C97 C81 H81A 109.5 . . ?
C97 C81 H81B 109.5 . . ?
C97 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C9 C100 Cl1A 118(2) . . ?
C56 C100 Cl1A 107(2) . . ?
C56 C100 C9 134(3) . . ?
C12 C101 H101 112.3 . . ?
C64 C101 C12 135(3) . . ?
C64 C101 H101 112.3 . . ?
C58 C102 H102 106.0 . . ?
C75 C102 C58 108.4(12) . . ?
C75 C102 H102 106.0 . . ?
C75 C102 C104 113.7(12) . . ?
C104 C102 C58 116.0(11) . . ?
C104 C102 H102 106.0 . . ?
C72 C103 H10A 109.5 . . ?
C72 C103 H10B 109.5 . . ?
C72 C103 H10C 109.5 . . ?
H10A C103 H10B 109.5 . . ?
H10A C103 H10C 109.5 . . ?
H10B C103 H10C 109.5 . . ?
C102 C104 H10D 109.5 . . ?
C102 C104 H10E 109.5 . . ?
C102 C104 H10F 109.5 . . ?
H10D C104 H10E 109.5 . . ?
H10D C104 H10F 109.5 . . ?
H10E C104 H10F 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
Pd2 N4 C3 C4 3.3(5) . . . . ?
Pd2 N4 C3 C10 -175.5(4) . . . . ?
Pd2 N4 C15 C6 -103.6(5) . . . . ?
Pd2 N4 C15 C14 71.5(6) . . . . ?
Pd2 N3 C4 C3 0.7(5) . . . . ?
Pd2 N3 C4 C20 178.2(4) . . . . ?
Pd2 N3 C38 C37 96.3(6) . . . . ?
Pd2 N3 C38 C58 -78.9(7) . . . . ?
Pd1 N2 C5 C8 4.3(6) . . . . ?
Pd1 N2 C5 C13 -176.9(4) . . . . ?
Pd1 N2 C42 C63 75.9(8) . . . . ?
Pd1 N2 C42 C70 -108.5(12) . . . . ?
Pd1 N2 C42 C90 67.1(11) . . . . ?
Pd1 N2 C42 C94 -98.1(8) . . . . ?
Pd1 N1 C8 C5 0.4(6) . . . . ?
Pd1 N1 C8 C29 179.7(5) . . . . ?
Pd1 N1 C24 C23 -95.2(5) . . . . ?
Pd1 N1 C24 C41 79.7(6) . . . . ?
Cl4 C35 C40 C49 179.7(4) . . . . ?
Cl2 C54 C62 C67 -177.5(9) . . . . ?
Cl1 C39 C64 C56 -179.0(11) . . . . ?
N4 C3 C4 N3 -2.8(7) . . . . ?
N4 C3 C4 C20 179.2(4) . . . . ?
N4 C3 C10 C7 -123.7(5) . . . . ?
N4 C3 C10 C22 124.4(5) . . . . ?
N3 C4 C20 C18 128.6(6) . . . . ?
N3 C4 C20 C19 -119.3(6) . . . . ?
N3 C38 C58 C60 177.1(8) . . . . ?
N3 C38 C58 C72 -33.6(18) . . . . ?
N3 C38 C58 C102 5.6(12) . . . . ?
N2 C5 C8 N1 -3.3(7) . . . . ?
N2 C5 C8 C29 177.3(5) . . . . ?
N2 C5 C13 C9 -122.4(6) . . . . ?
N2 C5 C13 C28 126.2(6) . . . . ?
N2 C42 C63 C71 -7.3(18) . . . . ?
N2 C42 C63 C91 178.7(12) . . . . ?
N2 C42 C70 C69 11(2) . . . . ?
N2 C42 C70 C77 -177.9(12) . . . . ?
N2 C42 C90 C73 -176.5(11) . . . . ?
N2 C42 C90 C97 10.7(17) . . . . ?
N2 C42 C94 C93 176.4(11) . . . . ?
N2 C42 C94 C95 -2.3(16) . . . . ?
N1 C8 C29 C12 127.0(6) . . . . ?
N1 C8 C29 C44 -121.3(6) . . . . ?
N1 C24 C41 C50 -171.9(6) . . . . ?
N1 C24 C41 C65 7.8(11) . . . . ?
C3 N4 C15 C6 80.7(6) . . . . ?
C3 N4 C15 C14 -104.2(6) . . . . ?
C3 C4 C20 C18 -53.8(5) . . . . ?
C3 C4 C20 C19 58.4(5) . . . . ?
C3 C10 C22 C19 55.0(6) . . . . ?
C3 C10 C22 C31 -126.4(6) . . . . ?
C4 N3 C38 C37 -80.3(7) . . . . ?
C4 N3 C38 C58 104.4(8) . . . . ?
C4 C3 C10 C7 57.5(5) . . . . ?
C4 C3 C10 C22 -54.4(5) . . . . ?
C5 N2 C42 C63 -105.0(8) . . . . ?
C5 N2 C42 C70 70.6(13) . . . . ?
C5 N2 C42 C90 -113.9(10) . . . . ?
C5 N2 C42 C94 80.9(9) . . . . ?
C5 C8 C29 C12 -53.6(6) . . . . ?
C5 C8 C29 C44 58.0(6) . . . . ?
C5 C13 C28 C44 58.5(6) . . . . ?
C5 C13 C28 C54 -124.7(8) . . . . ?
C5 C13 C28 C89 -124.8(9) . . . . ?
C7 C10 C22 C19 -56.0(6) . . . . ?
C7 C10 C22 C31 122.5(6) . . . . ?
C7 C18 C20 C4 55.4(6) . . . . ?
C7 C18 C20 C19 -55.1(6) . . . . ?
C7 C18 C35 Cl4 178.0(4) . . . . ?
C7 C18 C35 C40 -1.7(8) . . . . ?
C7 C21 C49 C40 0.2(8) . . . . ?
C8 N1 C24 C23 86.1(7) . . . . ?
C8 N1 C24 C41 -99.1(7) . . . . ?
C8 C5 C13 C9 56.5(5) . . . . ?
C8 C5 C13 C28 -54.9(5) . . . . ?
C8 C29 C44 C28 -57.2(6) . . . . ?
C8 C29 C44 C61 124.0(7) . . . . ?
C8 C29 C44 C86 121.9(15) . . . . ?
C9 C12 C29 C8 56.3(6) . . . . ?
C9 C12 C29 C44 -54.1(6) . . . . ?
C9 C12 C39 Cl1 179.7(18) . . . . ?
C9 C12 C39 C64 -2(3) . . . . ?
C9 C12 C101 C64 -1(7) . . . . ?
C9 C13 C28 C44 -52.6(6) . . . . ?
C9 C13 C28 C54 124.2(9) . . . . ?
C9 C13 C28 C89 124.1(9) . . . . ?
C9 C48 C56 C64 0(3) . . . . ?
Cl2A C86 C87 C88 175.5(18) . . . . ?
C10 C3 C4 N3 176.2(4) . . . . ?
C10 C3 C4 C20 -1.7(6) . . . . ?
C10 C7 C18 C20 1.9(6) . . . . ?
C10 C7 C18 C35 -174.9(4) . . . . ?
C10 C7 C21 C49 175.4(5) . . . . ?
C10 C22 C31 Cl5 -0.6(8) . . . . ?
C10 C22 C31 C17 178.1(5) . . . . ?
C11 C6 C15 N4 1.1(7) . . . . ?
C11 C6 C15 C14 -173.7(5) . . . . ?
C11 C6 C30 C25 177.7(5) . . . . ?
C12 C9 C13 C5 -56.5(6) . . . . ?
C12 C9 C13 C28 53.1(6) . . . . ?
C12 C9 C48 C56 1(3) . . . . ?
C12 C9 C100 Cl1A 180(2) . . . . ?
C12 C9 C100 C56 -2(7) . . . . ?
C12 C29 C44 C28 54.6(6) . . . . ?
C12 C29 C44 C61 -124.2(7) . . . . ?
C12 C29 C44 C86 -126.3(15) . . . . ?
C12 C39 C64 C56 2(3) . . . . ?
C13 C5 C8 N1 177.7(5) . . . . ?
C13 C5 C8 C29 -1.7(6) . . . . ?
C13 C9 C12 C29 -0.2(7) . . . . ?
C13 C9 C12 C39 -176.8(15) . . . . ?
C13 C9 C12 C101 -178(2) . . . . ?
C13 C9 C48 C56 177.7(11) . . . . ?
C13 C9 C100 Cl1A -3(6) . . . . ?
C13 C9 C100 C56 176(4) . . . . ?
C13 C28 C44 C29 -1.5(7) . . . . ?
C13 C28 C44 C61 177.1(7) . . . . ?
C13 C28 C44 C86 179.0(9) . . . . ?
C13 C28 C54 Cl2 0.7(13) . . . . ?
C13 C28 C54 C62 -178.3(9) . . . . ?
C13 C28 C89 C88 -178.5(12) . . . . ?
C15 N4 C3 C4 179.5(4) . . . . ?
C15 N4 C3 C10 0.7(8) . . . . ?
C15 C6 C11 C34 77.2(6) . . . . ?
C15 C6 C11 C45 -159.2(5) . . . . ?
C15 C6 C30 C25 0.7(8) . . . . ?
C15 C14 C26 C53 91.2(7) . . . . ?
C15 C14 C26 C55 -143.7(6) . . . . ?
C15 C14 C33 C25 2.8(9) . . . . ?
C16 C23 C24 N1 -7.4(8) . . . . ?
C16 C23 C24 C41 177.9(6) . . . . ?
C16 C23 C36 C43 -179.5(6) . . . . ?
C18 C7 C10 C3 -57.9(5) . . . . ?
C18 C7 C10 C22 52.9(5) . . . . ?
C18 C7 C21 C49 -2.6(8) . . . . ?
C18 C35 C40 C49 -0.6(8) . . . . ?
C19 C22 C31 Cl5 177.9(4) . . . . ?
C19 C22 C31 C17 -3.4(9) . . . . ?
C19 C27 C32 C17 -1.9(9) . . . . ?
C20 C18 C35 Cl4 1.8(8) . . . . ?
C20 C18 C35 C40 -178.0(5) . . . . ?
C20 C19 C22 C10 2.5(7) . . . . ?
C20 C19 C22 C31 -176.2(5) . . . . ?
C20 C19 C27 C32 178.8(5) . . . . ?
C21 C7 C10 C3 123.9(5) . . . . ?
C21 C7 C10 C22 -125.3(5) . . . . ?
C21 C7 C18 C20 -179.9(5) . . . . ?
C21 C7 C18 C35 3.4(8) . . . . ?
C22 C19 C20 C4 -60.2(6) . . . . ?
C22 C19 C20 C18 52.2(6) . . . . ?
C22 C19 C27 C32 -0.7(9) . . . . ?
C23 C24 C41 C50 2.7(10) . . . . ?
C23 C24 C41 C65 -177.6(8) . . . . ?
C23 C36 C43 C50 0.5(10) . . . . ?
C24 N1 C8 C5 179.3(5) . . . . ?
C24 N1 C8 C29 -1.4(9) . . . . ?
C24 C23 C36 C43 1.6(9) . . . . ?
C24 C41 C50 C43 -0.5(11) . . . . ?
C24 C41 C65 C68 121.2(9) . . . . ?
C24 C41 C65 C74 -115.7(8) . . . . ?
C26 C14 C15 N4 -0.7(8) . . . . ?
C26 C14 C15 C6 174.2(5) . . . . ?
C26 C14 C33 C25 -176.4(6) . . . . ?
C27 C19 C20 C4 120.2(6) . . . . ?
C27 C19 C20 C18 -127.3(6) . . . . ?
C27 C19 C22 C10 -178.0(5) . . . . ?
C27 C19 C22 C31 3.3(8) . . . . ?
C28 C44 C61 C67 1.9(13) . . . . ?
C28 C44 C86 Cl2A -178.6(9) . . . . ?
C28 C44 C86 C87 -1(2) . . . . ?
C28 C54 C62 C67 1.5(19) . . . . ?
C29 C12 C39 Cl1 3(3) . . . . ?
C29 C12 C39 C64 -177.9(11) . . . . ?
C29 C12 C101 C64 -177(3) . . . . ?
C29 C44 C61 C67 -179.4(7) . . . . ?
C29 C44 C86 Cl2A 2(2) . . . . ?
C29 C44 C86 C87 179.9(13) . . . . ?
C30 C6 C11 C34 -99.6(6) . . . . ?
C30 C6 C11 C45 23.9(7) . . . . ?
C30 C6 C15 N4 178.1(5) . . . . ?
C30 C6 C15 C14 3.3(8) . . . . ?
C30 C25 C33 C14 1.0(10) . . . . ?
C31 C17 C32 C27 1.8(10) . . . . ?
C32 C17 C31 Cl5 179.6(5) . . . . ?
C32 C17 C31 C22 0.9(9) . . . . ?
C33 C14 C15 N4 -179.9(5) . . . . ?
C33 C14 C15 C6 -5.0(8) . . . . ?
C33 C14 C26 C53 -89.6(7) . . . . ?
C33 C14 C26 C55 35.5(9) . . . . ?
C33 C25 C30 C6 -2.8(9) . . . . ?
C35 C18 C20 C4 -128.2(5) . . . . ?
C35 C18 C20 C19 121.3(6) . . . . ?
C35 C40 C49 C21 1.4(9) . . . . ?
C36 C23 C24 N1 171.4(5) . . . . ?
C36 C23 C24 C41 -3.2(8) . . . . ?
C36 C43 C50 C41 -1.0(11) . . . . ?
C37 C38 C58 C60 2.1(13) . . . . ?
C37 C38 C58 C72 151.4(16) . . . . ?
C37 C38 C58 C102 -169.5(8) . . . . ?
C37 C57 C66 C60 -1.4(14) . . . . ?
C38 N3 C4 C3 177.7(4) . . . . ?
C38 N3 C4 C20 -4.8(8) . . . . ?
C38 C37 C47 C51 -73.8(7) . . . . ?
C38 C37 C47 C59 161.5(6) . . . . ?
C38 C37 C57 C66 0.7(10) . . . . ?
C38 C58 C60 C66 -2.7(16) . . . . ?
C38 C58 C72 C79 110(2) . . . . ?
C38 C58 C72 C103 -128(3) . . . . ?
C38 C58 C102 C75 -101.8(13) . . . . ?
C38 C58 C102 C104 128.9(12) . . . . ?
C39 C12 C29 C8 -127.2(15) . . . . ?
C39 C12 C29 C44 122.4(15) . . . . ?
C42 N2 C5 C8 -174.9(5) . . . . ?
C42 N2 C5 C13 3.9(8) . . . . ?
C42 C63 C71 C76 -142.2(18) . . . . ?
C42 C63 C71 C82 94.7(19) . . . . ?
C42 C63 C91 C78 -2(3) . . . . ?
C42 C70 C77 C78 2(3) . . . . ?
C42 C90 C97 C98 -146.7(13) . . . . ?
C42 C90 C97 C81 89.7(16) . . . . ?
C42 C94 C95 C99 78.5(18) . . . . ?
C42 C94 C95 C85 -162.4(12) . . . . ?
C44 C28 C54 Cl2 177.5(6) . . . . ?
C44 C28 C54 C62 -1.5(14) . . . . ?
C44 C28 C89 C88 -3(2) . . . . ?
C44 C61 C67 C62 -1.9(15) . . . . ?
C44 C86 C87 C88 -2(3) . . . . ?
C46 C16 C23 C24 85.9(7) . . . . ?
C46 C16 C23 C36 -92.9(7) . . . . ?
C47 C37 C38 N3 2.2(9) . . . . ?
C47 C37 C38 C58 177.2(7) . . . . ?
C47 C37 C57 C66 -177.7(7) . . . . ?
C48 C9 C12 C29 176.8(15) . . . . ?
C48 C9 C12 C39 0(2) . . . . ?
C48 C9 C13 C5 126.4(15) . . . . ?
C48 C9 C13 C28 -124.0(15) . . . . ?
C48 C56 C64 C39 -1(2) . . . . ?
C50 C41 C65 C68 -59.0(12) . . . . ?
C50 C41 C65 C74 64.1(12) . . . . ?
C52 C16 C23 C24 -150.7(6) . . . . ?
C52 C16 C23 C36 30.5(8) . . . . ?
C54 C28 C44 C29 -179.0(6) . . . . ?
C54 C28 C44 C61 -0.3(11) . . . . ?
C54 C62 C67 C61 0.4(18) . . . . ?
C56 C64 C101 C12 1(7) . . . . ?
C57 C37 C38 N3 -176.1(6) . . . . ?
C57 C37 C38 C58 -1.1(10) . . . . ?
C57 C37 C47 C51 104.5(7) . . . . ?
C57 C37 C47 C59 -20.3(9) . . . . ?
C58 C60 C66 C57 2.4(16) . . . . ?
C60 C58 C72 C79 -101(2) . . . . ?
C60 C58 C72 C103 21(4) . . . . ?
C60 C58 C102 C75 86.9(15) . . . . ?
C60 C58 C102 C104 -42.4(16) . . . . ?
C63 C42 C70 C69 -173.9(14) . . . . ?
C63 C42 C70 C77 -3(2) . . . . ?
C64 C56 C100 Cl1A -179.2(16) . . . . ?
C64 C56 C100 C9 2(7) . . . . ?
C65 C41 C50 C43 179.7(8) . . . . ?
C69 C70 C77 C78 173.0(19) . . . . ?
C70 C42 C63 C71 176.7(16) . . . . ?
C70 C42 C63 C91 3(2) . . . . ?
C70 C77 C78 C91 -2(3) . . . . ?
C71 C63 C91 C78 -176.2(19) . . . . ?
C72 C58 C60 C66 -151.3(18) . . . . ?
C73 C90 C97 C98 40(2) . . . . ?
C73 C90 C97 C81 -83.7(17) . . . . ?
C73 C92 C93 C94 1(3) . . . . ?
C77 C78 C91 C63 2(3) . . . . ?
C80 C69 C70 C42 -160.4(16) . . . . ?
C80 C69 C70 C77 28(3) . . . . ?
C86 C87 C88 C89 3(3) . . . . ?
C87 C88 C89 C28 -1(3) . . . . ?
C89 C28 C44 C29 -177.0(11) . . . . ?
C89 C28 C44 C86 3.5(15) . . . . ?
C90 C42 C94 C93 9.3(17) . . . . ?
C90 C42 C94 C95 -169.4(13) . . . . ?
C90 C73 C92 C93 -3(2) . . . . ?
C91 C63 C71 C76 31(3) . . . . ?
C91 C63 C71 C82 -92(2) . . . . ?
C92 C73 C90 C42 9(2) . . . . ?
C92 C73 C90 C97 -178.1(14) . . . . ?
C92 C93 C94 C42 -4(2) . . . . ?
C92 C93 C94 C95 174.6(15) . . . . ?
C93 C94 C95 C99 -100.1(18) . . . . ?
C93 C94 C95 C85 19(2) . . . . ?
C94 C42 C90 C73 -12.2(19) . . . . ?
C94 C42 C90 C97 174.9(11) . . . . ?
C96 C69 C70 C42 70(2) . . . . ?
C96 C69 C70 C77 -101(2) . . . . ?
C100 C9 C12 C29 178(2) . . . . ?
C100 C9 C12 C101 1(3) . . . . ?
C100 C9 C13 C5 126(3) . . . . ?
C100 C9 C13 C28 -124(3) . . . . ?
C100 C56 C64 C101 -1(4) . . . . ?
C101 C12 C29 C8 -127(3) . . . . ?
C101 C12 C29 C44 122(3) . . . . ?
C102 C58 C60 C66 169.0(10) . . . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 5.854
_oxdiff_exptl_absorpt_empirical_full_min 0.497
####################################################################### 
# 
# 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_18121202
_database_code_depnum_ccdc_archive 'CCDC 2021214'
loop_
_audit_author_name
_audit_author_address
'liu zhong'
;Zhongshan University
China
;
_audit_update_record             
;
2020-08-04 deposited with the CCDC.	2020-10-27 downloaded from the CCDC.
;
_audit_creation_date             2020-03-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C43 H48 I2 N3 Pd, C32 H12 B F24, 0.5(C6 H14)'
_chemical_formula_sum            'C78 H67 B F24 I2 N3 Pd'
_chemical_formula_weight         1873.35
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N I Pd Cl B F'
_chemical_oxdiff_usercomment     C3b
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 '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                   13.0060(4)
_cell_length_b                   16.8630(5)
_cell_length_c                   19.2164(6)
_cell_angle_alpha                98.154(2)
_cell_angle_beta                 96.070(2)
_cell_angle_gamma                99.498(2)
_cell_volume                     4078.6(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11767
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.8920
_cell_measurement_theta_min      3.8000
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.639
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44311
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.525
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1858
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0677
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.946
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24442
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.946
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.319
_diffrn_reflns_theta_min         3.847
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  29.00   1.00    1.90    --  -41.14  38.00 120.00   95
  2  ω    -74.00  24.00   1.00    1.90    --  -41.14  77.00-150.00   98
  3  ω   -115.00 -17.00   1.00    1.90    --  -41.14 -38.00 -60.00   98
  4  ω     49.00 118.00   1.00    7.65    --  107.79-125.00-120.00   69
  5  ω     39.00 131.00   1.00    7.65    --  107.79 -30.00 -60.00   92
  6  ω     82.00 178.00   1.00    7.65    --  107.79  45.00 -30.00   96
  7  ω    102.00 160.00   1.00    7.65    --  107.79 125.00-120.00   58
  8  ω     32.00 139.00   1.00    7.65    --  107.79 -77.00-120.00  107
  9  ω     39.00 118.00   1.00    7.65    --  107.79-125.00 120.00   79
 10  ω    103.00 165.00   1.00    7.65    --  107.79 125.00 -90.00   62
 11  ω     32.00 135.00   1.00    7.65    --  107.79 -15.00 150.00  103
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0561516000
_diffrn_orient_matrix_UB_12      0.0738191000
_diffrn_orient_matrix_UB_13      0.0043169000
_diffrn_orient_matrix_UB_21      0.0187509000
_diffrn_orient_matrix_UB_22      0.0090358000
_diffrn_orient_matrix_UB_23      -0.0765424000
_diffrn_orient_matrix_UB_31      -0.1057138000
_diffrn_orient_matrix_UB_32      -0.0572828000
_diffrn_orient_matrix_UB_33      -0.0282575000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13387
_reflns_number_total             15742
_reflns_odcompleteness_completeness 98.64
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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         1.488
_refine_diff_density_min         -1.068
_refine_diff_density_rms         0.145
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1028
_refine_ls_number_reflns         15742
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0727
_refine_ls_R_factor_gt           0.0635
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1097P)²+4.8869P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1706
_refine_ls_wR_factor_ref         0.1843
_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
 F25-F23
 2.2 with sigma of 0.02
 C62-F25
 1.4 with sigma of 0.02
3. Rigid bond restraints
 F22, F25
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Uiso/Uaniso restraints and constraints
Uanis(F25) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(F20) \\sim Ueq, Uanis(F26) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(F22) = Uanis(F25)
Uanis(F20) = Uanis(F26)
5. Others
 Sof(F20)=1-FVAR(1)
 Sof(F26)=FVAR(1)
 Fixed Sof: C76(0.5) H76A(0.5) H76B(0.5) H76C(0.5) C77(0.5) H77A(0.5)
 H77B(0.5) C78(0.5) H78A(0.5) H78B(0.5) C79(0.5) H79A(0.5) H79B(0.5) C80(0.5)
 H80A(0.5) H80B(0.5) C81(0.5) H81A(0.5) H81B(0.5) H81C(0.5) F22(0.8) F25(0.2)
6.a Ternary CH refined with riding coordinates:
 C12(H12), C20(H20), C46(H46), C51(H51), C63(H63), C69(H69)
6.b Secondary CH2 refined with riding coordinates:
 C77(H77A,H77B), C78(H78A,H78B), C79(H79A,H79B), C80(H80A,H80B)
6.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C10(H10), C11(H11), C13(H13), C14(H14), C18(H18), C21(H21), C25(H25),
 C28(H28), C31(H31), C34(H34), C35(H35), C37(H37), C38(H38), C39(H39), C40(H40),
  C41(H41), C43(H43), C44(H44), C47(H47), C48(H48), C49(H49), C53(H53), C54(H54)
6.d Idealised Me refined as rotating group:
 C55(H55A,H55B,H55C), C57(H57A,H57B,H57C), C58(H58A,H58B,H58C), C59(H59A,H59B,
 H59C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C71(H71A,H71B,H71C), C72(H72A,
 H72B,H72C), C73(H73A,H73B,H73C), C75(H75A,H75B,H75C), C76(H76A,H76B,H76C),
 C81(H81A,H81B,H81C)
;
_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
I1 I 0.20905(3) 1.19515(2) 0.44244(2) 0.03922(11) Uani 1 1 d . . . . .
Pd1 Pd -0.01487(3) 0.83124(2) 0.22393(2) 0.02935(11) Uani 1 1 d . . . . .
I2 I 0.54418(3) 0.86712(3) 0.25822(2) 0.05040(13) Uani 1 1 d . . . . .
N2 N 0.1421(3) 0.8185(2) 0.2652(2) 0.0262(8) Uani 1 1 d . . . . .
F1 F 0.6045(4) 0.7470(3) 1.0608(3) 0.0800(16) Uani 1 1 d . . . . .
F2 F 0.6706(4) 0.6318(3) 0.6318(3) 0.0698(12) Uani 1 1 d . . . . .
N1 N 0.0538(3) 0.9510(2) 0.2604(2) 0.0244(7) Uani 1 1 d . . . . .
C1 C 0.3173(3) 0.9649(3) 0.3917(3) 0.0264(9) Uani 1 1 d . . . . .
C2 C 0.3381(4) 0.5775(3) 0.8470(3) 0.0266(9) Uani 1 1 d . . . . .
F3 F 0.7385(3) 0.7125(3) 0.7263(3) 0.0741(14) Uani 1 1 d . . . . .
C3 C 0.2722(3) 1.0341(3) 0.3855(3) 0.0255(9) Uani 1 1 d . . . . .
C4 C 0.3617(4) 0.9501(3) 0.4562(3) 0.0311(10) Uani 1 1 d . . . . .
H4 H 0.3902 0.9034 0.4593 0.037 Uiso 1 1 calc R . . . .
C5 C 0.0132(4) 1.0609(3) 0.1979(3) 0.0285(9) Uani 1 1 d . . . . .
F4 F 0.3765(5) 0.8927(3) 0.6614(3) 0.0804(16) Uani 1 1 d . . . . .
F5 F 0.4777(4) 0.8597(5) 0.5904(4) 0.112(3) Uani 1 1 d . . . . .
N3 N -0.0647(4) 0.7118(3) 0.1907(3) 0.0446(12) Uani 1 1 d . . . . .
F6 F 0.3195(5) 0.7987(3) 0.5777(3) 0.097(2) Uani 1 1 d . . . . .
C6 C 0.3687(4) 0.9658(3) 0.2730(2) 0.0260(9) Uani 1 1 d . . . . .
C7 C 0.3201(4) 1.0332(3) 0.2652(2) 0.0243(9) Uani 1 1 d . . . . .
C8 C 0.2018(4) 0.8878(3) 0.2874(2) 0.0243(9) Uani 1 1 d . . . . .
F7 F 0.6635(4) 0.5919(3) 0.7329(4) 0.0885(19) Uani 1 1 d . . . . .
C9 C 0.0051(3) 1.0215(3) 0.2570(2) 0.0247(9) Uani 1 1 d . . . . .
F8 F -0.0361(5) 0.5949(4) 0.9323(4) 0.0918(19) Uani 1 1 d . . . . .
F9 F 0.6344(5) 0.8732(3) 1.0808(3) 0.0864(18) Uani 1 1 d . . . . .
C10 C 0.4635(4) 0.7454(3) 0.9302(3) 0.0306(10) Uani 1 1 d . . . . .
H10 H 0.5017 0.7039 0.9210 0.037 Uiso 1 1 calc R . . . .
C11 C 0.1497(4) 0.6361(3) 0.7281(3) 0.0313(10) Uani 1 1 d . . . . .
H11 H 0.1923 0.6311 0.6923 0.038 Uiso 1 1 calc R . . . .
C12 C 0.3172(4) 0.9102(3) 0.3199(3) 0.0264(9) Uani 1 1 d . . . . .
H12 H 0.3506 0.8628 0.3243 0.032 Uiso 1 1 calc R . . . .
C13 C 0.3556(4) 1.0888(3) 0.2224(3) 0.0297(10) Uani 1 1 d . . . . .
H13 H 0.3223 1.1327 0.2170 0.036 Uiso 1 1 calc R . . . .
C14 C 0.3347(4) 0.5632(3) 0.9170(3) 0.0318(10) Uani 1 1 d . . . . .
H14 H 0.3301 0.6060 0.9521 0.038 Uiso 1 1 calc R . . . .
C15 C 0.2733(4) 1.0891(3) 0.4466(3) 0.0285(9) Uani 1 1 d . . . . .
C16 C 0.1752(4) 0.7415(3) 0.2669(3) 0.0254(9) Uani 1 1 d . . . . .
C17 C 0.4350(4) 0.7680(3) 0.6683(3) 0.0295(9) Uani 1 1 d . . . . .
C18 C 0.5269(4) 0.7379(3) 0.6606(3) 0.0323(10) Uani 1 1 d . . . . .
H18 H 0.5696 0.7536 0.6272 0.039 Uiso 1 1 calc R . . . .
F10 F -0.0221(5) 0.7200(4) 0.9358(3) 0.0876(17) Uani 1 1 d . . . . .
C19 C 0.3669(4) 0.7399(3) 0.8894(3) 0.0279(9) Uani 1 1 d . . . . .
C20 C 0.2306(4) 1.0397(3) 0.3095(3) 0.0253(9) Uani 1 1 d . . . . .
H20 H 0.1999 1.0885 0.3056 0.030 Uiso 1 1 calc R . . . .
C21 C 0.3713(4) 0.7436(3) 0.7181(3) 0.0263(9) Uani 1 1 d . . . . .
H21 H 0.3110 0.7658 0.7228 0.032 Uiso 1 1 calc R . . . .
C22 C 0.3944(4) 0.6873(3) 0.7612(3) 0.0263(9) Uani 1 1 d . . . . .
C23 C 0.2260(4) 0.7085(3) 0.2119(3) 0.0330(10) Uani 1 1 d . . . . .
F11 F 0.6847(4) 0.8125(6) 0.9916(3) 0.117(3) Uani 1 1 d . . . . .
C24 C 0.1413(4) 0.6978(3) 0.3190(3) 0.0323(10) Uani 1 1 d . . . . .
C25 C -0.0411(5) 1.1253(3) 0.1936(3) 0.0383(12) Uani 1 1 d . . . . .
H25 H -0.0383 1.1523 0.1547 0.046 Uiso 1 1 calc R . . . .
C26 C 0.1958(4) 0.6545(3) 0.7989(3) 0.0261(9) Uani 1 1 d . . . . .
C27 C 0.1521(4) 0.9609(3) 0.2836(2) 0.0243(9) Uani 1 1 d . . . . .
C28 C 0.3149(4) 0.8054(3) 0.9058(3) 0.0321(10) Uani 1 1 d . . . . .
H28 H 0.2507 0.8054 0.8793 0.039 Uiso 1 1 calc R . . . .
C29 C 0.4571(4) 0.9581(3) 0.2398(3) 0.0311(10) Uani 1 1 d . . . . .
C30 C 0.3556(5) 0.8706(3) 0.9600(4) 0.0411(13) Uani 1 1 d . . . . .
C31 C 0.4887(4) 0.6586(3) 0.7537(3) 0.0300(10) Uani 1 1 d . . . . .
H31 H 0.5087 0.6221 0.7822 0.036 Uiso 1 1 calc R . . . .
C32 C 0.0186(4) 0.6454(3) 0.8318(3) 0.0361(11) Uani 1 1 d . . . . .
C33 C 0.5530(4) 0.6836(3) 0.7044(3) 0.0339(10) Uani 1 1 d . . . . .
C34 C -0.1032(5) 1.1112(4) 0.3050(3) 0.0428(13) Uani 1 1 d . . . . .
H34 H -0.1415 1.1291 0.3404 0.051 Uiso 1 1 calc R . . . .
C35 C -0.0258(4) 0.6302(3) 0.7615(3) 0.0382(12) Uani 1 1 d . . . . .
H35 H -0.0982 0.6235 0.7492 0.046 Uiso 1 1 calc R . . . .
F12 F -0.1476(4) 0.6419(6) 0.8693(4) 0.126(3) Uani 1 1 d . . . . .
C36 C 0.5052(4) 0.8103(3) 0.9842(3) 0.0339(11) Uani 1 1 d . . . . .
C37 C 0.1278(4) 0.6578(3) 0.8500(3) 0.0302(10) Uani 1 1 d . . . . .
H37 H 0.1558 0.6685 0.8976 0.036 Uiso 1 1 calc R . . . .
C38 C 0.4414(5) 1.0776(3) 0.1877(3) 0.0365(11) Uani 1 1 d . . . . .
H38 H 0.4646 1.1137 0.1579 0.044 Uiso 1 1 calc R . . . .
C39 C 0.1634(5) 0.6190(3) 0.3170(3) 0.0421(13) Uani 1 1 d . . . . .
H39 H 0.1429 0.5888 0.3517 0.050 Uiso 1 1 calc R . . . .
C40 C 0.3626(4) 1.0076(4) 0.5168(3) 0.0362(11) Uani 1 1 d . . . . .
H40 H 0.3921 0.9992 0.5607 0.043 Uiso 1 1 calc R . . . .
C41 C 0.4517(5) 0.8732(3) 1.0003(3) 0.0391(12) Uani 1 1 d . . . . .
H41 H 0.4790 0.9161 1.0370 0.047 Uiso 1 1 calc R . . . .
C42 C -0.0506(4) 1.0459(3) 0.3124(3) 0.0324(10) Uani 1 1 d . . . . .
C43 C 0.3201(4) 1.0767(3) 0.5116(3) 0.0336(10) Uani 1 1 d . . . . .
H43 H 0.3227 1.1151 0.5519 0.040 Uiso 1 1 calc R . . . .
C44 C -0.0987(5) 1.1489(3) 0.2462(4) 0.0435(13) Uani 1 1 d . . . . .
H44 H -0.1353 1.1913 0.2420 0.052 Uiso 1 1 calc R . . . .
C45 C 0.0400(4) 0.6251(3) 0.7100(3) 0.0385(12) Uani 1 1 d . . . . .
C46 C 0.2534(5) 0.7539(3) 0.1516(3) 0.0413(12) Uani 1 1 d . . . . .
H46 H 0.2800 0.8112 0.1721 0.050 Uiso 1 1 calc R . . . .
F13 F 0.4036(6) 0.5325(5) 1.0579(3) 0.102(2) Uani 1 1 d . . . . .
C47 C 0.3427(4) 0.5099(3) 0.7964(3) 0.0332(10) Uani 1 1 d . . . . .
H47 H 0.3420 0.5161 0.7490 0.040 Uiso 1 1 calc R . . . .
F14 F 0.3580(9) 0.2972(3) 0.7809(4) 0.146(4) Uani 1 1 d . . . . .
C48 C 0.4935(4) 1.0135(4) 0.1969(3) 0.0393(12) Uani 1 1 d . . . . .
H48 H 0.5524 1.0076 0.1744 0.047 Uiso 1 1 calc R . . . .
C49 C 0.2152(5) 0.5858(3) 0.2644(4) 0.0468(14) Uani 1 1 d . . . . .
H49 H 0.2296 0.5336 0.2639 0.056 Uiso 1 1 calc R . . . .
C50 C 0.4033(4) 0.8270(3) 0.6226(3) 0.0349(11) Uani 1 1 d . . . . .
C51 C 0.0764(5) 1.0341(3) 0.1395(3) 0.0352(11) Uani 1 1 d . . . . .
H51 H 0.1357 1.0134 0.1618 0.042 Uiso 1 1 calc R . . . .
C52 C 0.3483(5) 0.4340(3) 0.8151(4) 0.0405(12) Uani 1 1 d . . . . .
C53 C 0.2455(5) 0.6294(3) 0.2128(3) 0.0434(13) Uani 1 1 d . . . . .
H53 H 0.2799 0.6059 0.1774 0.052 Uiso 1 1 calc R . . . .
C54 C 0.3449(5) 0.4208(3) 0.8837(4) 0.0453(14) Uani 1 1 d . . . . .
H54 H 0.3472 0.3695 0.8957 0.054 Uiso 1 1 calc R . . . .
F15 F 0.0293(9) 0.6647(5) 0.6000(4) 0.175(6) Uani 1 1 d . . . . .
C55 C 0.0111(5) 0.9640(4) 0.0852(3) 0.0438(13) Uani 1 1 d . . . . .
H55A H -0.0097 0.9181 0.1083 0.066 Uiso 1 1 calc GR . . . .
H55B H 0.0523 0.9488 0.0487 0.066 Uiso 1 1 calc GR . . . .
H55C H -0.0505 0.9811 0.0646 0.066 Uiso 1 1 calc GR . . . .
C56 C 0.3380(5) 0.4868(3) 0.9353(3) 0.0431(13) Uani 1 1 d . . . . .
C57 C -0.1569(5) 0.8518(4) 0.1851(4) 0.0519(16) Uani 1 1 d . . . . .
H57A H -0.1591 0.9087 0.1967 0.078 Uiso 1 1 calc GR . . . .
H57B H -0.2109 0.8205 0.2057 0.078 Uiso 1 1 calc GR . . . .
H57C H -0.1681 0.8358 0.1345 0.078 Uiso 1 1 calc GR . . . .
B1 B 0.3235(4) 0.6649(3) 0.8233(3) 0.0249(10) Uani 1 1 d . . . . .
F16 F 0.0163(8) 0.5447(5) 0.5982(4) 0.137(4) Uani 1 1 d . . . . .
F17 F -0.1050(5) 0.5998(9) 0.6232(4) 0.178(6) Uani 1 1 d . . . . .
C58 C 0.1215(5) 1.1030(4) 0.1034(3) 0.0473(14) Uani 1 1 d . . . . .
H58A H 0.0660 1.1183 0.0741 0.071 Uiso 1 1 calc GR . . . .
H58B H 0.1722 1.0858 0.0745 0.071 Uiso 1 1 calc GR . . . .
H58C H 0.1550 1.1488 0.1385 0.071 Uiso 1 1 calc GR . . . .
C59 C -0.1258(6) 0.9252(5) 0.3678(5) 0.0593(18) Uani 1 1 d . . . . .
H59A H -0.1941 0.9319 0.3481 0.089 Uiso 1 1 calc GR . . . .
H59B H -0.1303 0.9062 0.4124 0.089 Uiso 1 1 calc GR . . . .
H59C H -0.1003 0.8862 0.3357 0.089 Uiso 1 1 calc GR . . . .
C60 C -0.0489(5) 0.6489(4) 0.8895(4) 0.0519(16) Uani 1 1 d . . . . .
F18 F 0.2455(6) 0.4952(5) 1.0341(3) 0.111(2) Uani 1 1 d . . . . .
C61 C 0.6084(5) 0.8093(4) 1.0273(4) 0.0473(15) Uani 1 1 d . . . . .
C62 C 0.2912(7) 0.9349(4) 0.9755(5) 0.068(2) Uani 1 1 d D . . . .
C63 C -0.0502(5) 1.0069(4) 0.3794(3) 0.0425(13) Uani 1 1 d . . . . .
H63 H 0.0209 0.9967 0.3919 0.051 Uiso 1 1 calc R . . . .
C64 C 0.6540(5) 0.6533(4) 0.6988(4) 0.0491(15) Uani 1 1 d . . . . .
C65 C -0.0693(5) 0.6437(4) 0.1759(4) 0.0527(17) Uani 1 1 d . . . . .
F19 F 0.2909(10) 0.3539(6) 0.7061(5) 0.190(6) Uani 1 1 d . . . . .
C66 C -0.0773(5) 1.0629(5) 0.4432(3) 0.0526(16) Uani 1 1 d . . . . .
H66A H -0.0294 1.1142 0.4512 0.079 Uiso 1 1 calc GR . . . .
H66B H -0.0713 1.0375 0.4847 0.079 Uiso 1 1 calc GR . . . .
H66C H -0.1480 1.0719 0.4331 0.079 Uiso 1 1 calc GR . . . .
C67 C -0.0688(6) 0.5573(4) 0.1596(7) 0.080(3) Uani 1 1 d . . . . .
H67A H -0.0999 0.5373 0.1115 0.120 Uiso 1 1 calc GR . . . .
H67B H -0.1085 0.5291 0.1910 0.120 Uiso 1 1 calc GR . . . .
H67C H 0.0023 0.5482 0.1656 0.120 Uiso 1 1 calc GR . . . .
C68 C -0.0051(5) 0.6106(4) 0.6330(4) 0.0499(15) Uani 1 1 d . . . . .
F20 F 0.283(2) 0.3953(11) 1.0121(9) 0.101(3) Uani 0.357(13) 1 d . U P A 2
C69 C 0.0816(6) 0.7332(4) 0.3771(4) 0.0482(14) Uani 1 1 d . . . . .
H69 H 0.0648 0.7847 0.3653 0.058 Uiso 1 1 calc R . . . .
C70 C 0.3583(7) 0.3653(4) 0.7590(4) 0.0554(17) Uani 1 1 d . . . . .
C71 C 0.1546(8) 0.7506(6) 0.0987(4) 0.068(2) Uani 1 1 d . . . . .
H71A H 0.1218 0.6949 0.0820 0.102 Uiso 1 1 calc GR . . . .
H71B H 0.1742 0.7761 0.0592 0.102 Uiso 1 1 calc GR . . . .
H71C H 0.1061 0.7790 0.1218 0.102 Uiso 1 1 calc GR . . . .
C72 C 0.1508(8) 0.7519(8) 0.4472(5) 0.089(3) Uani 1 1 d . . . . .
H72A H 0.1705 0.7026 0.4593 0.134 Uiso 1 1 calc GR . . . .
H72B H 0.1133 0.7748 0.4832 0.134 Uiso 1 1 calc GR . . . .
H72C H 0.2129 0.7902 0.4441 0.134 Uiso 1 1 calc GR . . . .
C73 C 0.3389(7) 0.7230(5) 0.1124(4) 0.063(2) Uani 1 1 d . . . . .
H73A H 0.3966 0.7183 0.1461 0.095 Uiso 1 1 calc GR . . . .
H73B H 0.3631 0.7606 0.0820 0.095 Uiso 1 1 calc GR . . . .
H73C H 0.3106 0.6706 0.0844 0.095 Uiso 1 1 calc GR . . . .
F21 F 0.4442(9) 0.3770(6) 0.7344(7) 0.207(7) Uani 1 1 d . . . . .
C74 C 0.3302(8) 0.4744(5) 1.0104(5) 0.070(2) Uani 1 1 d . . . . .
C75 C -0.0196(8) 0.6790(8) 0.3824(6) 0.097(4) Uani 1 1 d . . . . .
H75A H -0.0625 0.6669 0.3371 0.145 Uiso 1 1 calc GR . . . .
H75B H -0.0561 0.7061 0.4168 0.145 Uiso 1 1 calc GR . . . .
H75C H -0.0052 0.6293 0.3968 0.145 Uiso 1 1 calc GR . . . .
C76 C 0.5182(17) 0.2712(9) 0.5934(10) 0.077(6) Uani 0.5 1 d . . P . .
H76A H 0.5089 0.2305 0.5518 0.116 Uiso 0.5 1 calc GR . P . .
H76B H 0.4565 0.2642 0.6169 0.116 Uiso 0.5 1 calc GR . P . .
H76C H 0.5781 0.2658 0.6250 0.116 Uiso 0.5 1 calc GR . P . .
C77 C 0.647(3) 0.4507(13) 0.4966(13) 0.109(9) Uani 0.5 1 d . . P . .
H77A H 0.5875 0.4756 0.4832 0.131 Uiso 0.5 1 calc R . P . .
H77B H 0.6868 0.4864 0.5382 0.131 Uiso 0.5 1 calc R . P . .
C78 C 0.706(2) 0.4580(18) 0.4467(15) 0.124(11) Uani 0.5 1 d . . P . .
H78A H 0.6645 0.4301 0.4024 0.149 Uiso 0.5 1 calc R . P . .
H78B H 0.7633 0.4291 0.4558 0.149 Uiso 0.5 1 calc R . P . .
C79 C 0.6018(16) 0.3754(10) 0.5226(10) 0.074(5) Uani 0.5 1 d . . P . .
H79A H 0.5674 0.3398 0.4794 0.089 Uiso 0.5 1 calc R . P . .
H79B H 0.6634 0.3531 0.5368 0.089 Uiso 0.5 1 calc R . P . .
C80 C 0.536(2) 0.3553(12) 0.5722(13) 0.098(8) Uani 0.5 1 d . . P . .
H80A H 0.4671 0.3656 0.5550 0.118 Uiso 0.5 1 calc R . P . .
H80B H 0.5612 0.3940 0.6153 0.118 Uiso 0.5 1 calc R . P . .
C81 C 0.753(2) 0.543(2) 0.4357(15) 0.128(12) Uani 0.5 1 d . . P . .
H81A H 0.7508 0.5450 0.3858 0.191 Uiso 0.5 1 calc GR . P . .
H81B H 0.8250 0.5571 0.4578 0.191 Uiso 0.5 1 calc GR . P . .
H81C H 0.7138 0.5817 0.4564 0.191 Uiso 0.5 1 calc GR . P . .
F22 F 0.1948(5) 0.9085(3) 0.9773(4) 0.0776(19) Uani 0.8 1 d . U P B 1
F23 F 0.3424(5) 0.9985(3) 1.0204(3) 0.0790(15) Uani 1 1 d D . . C 1
F24 F 0.2718(6) 0.9698(3) 0.9142(4) 0.105(2) Uani 1 1 d . . . D 1
F25 F 0.2344(17) 0.9073(11) 1.0364(14) 0.0776(19) Uani 0.2 1 d D U P B 2
F26 F 0.3715(13) 0.4134(6) 1.0292(5) 0.101(3) Uani 0.643(13) 1 d . 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
I1 C15 2.103(5) . ?
Pd1 N2 2.166(4) . ?
Pd1 N1 2.059(4) . ?
Pd1 N3 2.001(5) . ?
Pd1 C57 2.020(6) . ?
I2 C29 2.098(5) . ?
N2 C8 1.281(6) . ?
N2 C16 1.437(6) . ?
F1 C61 1.304(7) . ?
F2 C64 1.338(9) . ?
N1 C9 1.442(6) . ?
N1 C27 1.283(6) . ?
C1 C3 1.405(7) . ?
C1 C4 1.384(7) . ?
C1 C12 1.545(7) . ?
C2 C14 1.404(7) . ?
C2 C47 1.403(7) . ?
C2 B1 1.638(6) . ?
F3 C64 1.360(9) . ?
C3 C15 1.386(7) . ?
C3 C20 1.525(7) . ?
C4 H4 0.9300 . ?
C4 C40 1.404(8) . ?
C5 C9 1.400(7) . ?
C5 C25 1.396(7) . ?
C5 C51 1.520(7) . ?
F4 C50 1.361(8) . ?
F5 C50 1.292(7) . ?
N3 C65 1.133(8) . ?
F6 C50 1.293(7) . ?
C6 C7 1.406(7) . ?
C6 C12 1.517(7) . ?
C6 C29 1.389(7) . ?
C7 C13 1.387(7) . ?
C7 C20 1.523(6) . ?
C8 C12 1.529(6) . ?
C8 C27 1.490(6) . ?
F7 C64 1.315(8) . ?
C9 C42 1.400(7) . ?
F8 C60 1.329(9) . ?
F9 C61 1.351(8) . ?
C10 H10 0.9300 . ?
C10 C19 1.391(7) . ?
C10 C36 1.390(8) . ?
C11 H11 0.9300 . ?
C11 C26 1.397(7) . ?
C11 C45 1.407(8) . ?
C12 H12 0.9800 . ?
C13 H13 0.9300 . ?
C13 C38 1.384(8) . ?
C14 H14 0.9300 . ?
C14 C56 1.388(7) . ?
C15 C43 1.389(8) . ?
C16 C23 1.403(7) . ?
C16 C24 1.391(7) . ?
C17 C18 1.387(7) . ?
C17 C21 1.393(7) . ?
C17 C50 1.496(7) . ?
C18 H18 0.9300 . ?
C18 C33 1.386(8) . ?
F10 C60 1.358(10) . ?
C19 C28 1.404(7) . ?
C19 B1 1.640(7) . ?
C20 H20 0.9800 . ?
C20 C27 1.521(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.395(7) . ?
C22 C31 1.405(7) . ?
C22 B1 1.632(7) . ?
C23 C46 1.518(8) . ?
C23 C53 1.400(7) . ?
F11 C61 1.263(9) . ?
C24 C39 1.401(7) . ?
C24 C69 1.533(8) . ?
C25 H25 0.9300 . ?
C25 C44 1.373(9) . ?
C26 C37 1.389(7) . ?
C26 B1 1.651(7) . ?
C28 H28 0.9300 . ?
C28 C30 1.392(8) . ?
C29 C48 1.390(8) . ?
C30 C41 1.389(9) . ?
C30 C62 1.492(9) . ?
C31 H31 0.9300 . ?
C31 C33 1.392(7) . ?
C32 C35 1.383(9) . ?
C32 C37 1.401(7) . ?
C32 C60 1.486(8) . ?
C33 C64 1.496(8) . ?
C34 H34 0.9300 . ?
C34 C42 1.405(7) . ?
C34 C44 1.375(9) . ?
C35 H35 0.9300 . ?
C35 C45 1.377(9) . ?
F12 C60 1.282(9) . ?
C36 C41 1.380(8) . ?
C36 C61 1.504(8) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C38 C48 1.390(9) . ?
C39 H39 0.9300 . ?
C39 C49 1.377(9) . ?
C40 H40 0.9300 . ?
C40 C43 1.380(8) . ?
C41 H41 0.9300 . ?
C42 C63 1.527(8) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
C45 C68 1.503(9) . ?
C46 H46 0.9800 . ?
C46 C71 1.541(11) . ?
C46 C73 1.527(9) . ?
F13 C74 1.399(13) . ?
C47 H47 0.9300 . ?
C47 C52 1.389(7) . ?
F14 C70 1.278(9) . ?
C48 H48 0.9300 . ?
C49 H49 0.9300 . ?
C49 C53 1.368(9) . ?
C51 H51 0.9800 . ?
C51 C55 1.529(8) . ?
C51 C58 1.505(8) . ?
C52 C54 1.371(9) . ?
C52 C70 1.499(9) . ?
C53 H53 0.9300 . ?
C54 H54 0.9300 . ?
C54 C56 1.404(9) . ?
F15 C68 1.235(10) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 C74 1.499(10) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
F16 C68 1.301(10) . ?
F17 C68 1.271(10) . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C59 C63 1.527(10) . ?
F18 C74 1.317(12) . ?
C62 F22 1.265(10) . ?
C62 F23 1.312(9) . ?
C62 F24 1.407(12) . ?
C62 F25 1.535(17) . ?
C63 H63 0.9800 . ?
C63 C66 1.547(9) . ?
C65 C67 1.447(9) . ?
F19 C70 1.241(11) . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
F20 C74 1.38(2) . ?
C69 H69 0.9800 . ?
C69 C72 1.503(12) . ?
C69 C75 1.495(12) . ?
C70 F21 1.255(11) . ?
C71 H71A 0.9600 . ?
C71 H71B 0.9600 . ?
C71 H71C 0.9600 . ?
C72 H72A 0.9600 . ?
C72 H72B 0.9600 . ?
C72 H72C 0.9600 . ?
C73 H73A 0.9600 . ?
C73 H73B 0.9600 . ?
C73 H73C 0.9600 . ?
C74 F26 1.314(12) . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C76 C80 1.52(2) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C77 C78 1.29(3) . ?
C77 C79 1.49(3) . ?
C78 H78A 0.9700 . ?
C78 H78B 0.9700 . ?
C78 C81 1.52(4) . ?
C79 H79A 0.9700 . ?
C79 H79B 0.9700 . ?
C79 C80 1.39(2) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?
C81 H81A 0.9600 . ?
C81 H81B 0.9600 . ?
C81 H81C 0.9600 . ?

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 78.85(15) . . ?
N3 Pd1 N2 94.51(17) . . ?
N3 Pd1 N1 173.29(18) . . ?
N3 Pd1 C57 89.4(2) . . ?
C57 Pd1 N2 175.8(2) . . ?
C57 Pd1 N1 97.2(2) . . ?
C8 N2 Pd1 111.8(3) . . ?
C8 N2 C16 124.2(4) . . ?
C16 N2 Pd1 124.0(3) . . ?
C9 N1 Pd1 126.8(3) . . ?
C27 N1 Pd1 113.6(3) . . ?
C27 N1 C9 119.4(4) . . ?
C3 C1 C12 113.8(4) . . ?
C4 C1 C3 122.2(5) . . ?
C4 C1 C12 123.9(4) . . ?
C14 C2 B1 122.4(4) . . ?
C47 C2 C14 116.2(4) . . ?
C47 C2 B1 121.0(4) . . ?
C1 C3 C20 113.6(4) . . ?
C15 C3 C1 118.1(4) . . ?
C15 C3 C20 128.2(4) . . ?
C1 C4 H4 121.0 . . ?
C1 C4 C40 118.1(5) . . ?
C40 C4 H4 121.0 . . ?
C9 C5 C51 121.8(4) . . ?
C25 C5 C9 117.3(5) . . ?
C25 C5 C51 120.8(5) . . ?
C65 N3 Pd1 164.2(5) . . ?
C7 C6 C12 114.0(4) . . ?
C29 C6 C7 118.5(4) . . ?
C29 C6 C12 127.5(4) . . ?
C6 C7 C20 113.8(4) . . ?
C13 C7 C6 121.3(5) . . ?
C13 C7 C20 124.9(4) . . ?
N2 C8 C12 131.3(4) . . ?
N2 C8 C27 116.3(4) . . ?
C27 C8 C12 112.4(4) . . ?
C5 C9 N1 118.7(4) . . ?
C42 C9 N1 118.1(4) . . ?
C42 C9 C5 123.2(4) . . ?
C19 C10 H10 118.7 . . ?
C36 C10 H10 118.7 . . ?
C36 C10 C19 122.7(5) . . ?
C26 C11 H11 119.5 . . ?
C26 C11 C45 121.1(5) . . ?
C45 C11 H11 119.5 . . ?
C1 C12 H12 113.5 . . ?
C6 C12 C1 105.9(4) . . ?
C6 C12 C8 104.6(4) . . ?
C6 C12 H12 113.5 . . ?
C8 C12 C1 105.0(4) . . ?
C8 C12 H12 113.5 . . ?
C7 C13 H13 120.6 . . ?
C38 C13 C7 118.8(5) . . ?
C38 C13 H13 120.6 . . ?
C2 C14 H14 119.1 . . ?
C56 C14 C2 121.8(5) . . ?
C56 C14 H14 119.1 . . ?
C3 C15 I1 120.7(4) . . ?
C3 C15 C43 120.7(5) . . ?
C43 C15 I1 118.5(4) . . ?
C23 C16 N2 120.0(4) . . ?
C24 C16 N2 116.8(4) . . ?
C24 C16 C23 122.6(4) . . ?
C18 C17 C21 120.7(5) . . ?
C18 C17 C50 120.0(5) . . ?
C21 C17 C50 119.3(5) . . ?
C17 C18 H18 121.1 . . ?
C33 C18 C17 117.7(5) . . ?
C33 C18 H18 121.1 . . ?
C10 C19 C28 115.2(5) . . ?
C10 C19 B1 121.1(4) . . ?
C28 C19 B1 123.5(4) . . ?
C3 C20 H20 113.1 . . ?
C7 C20 C3 107.4(4) . . ?
C7 C20 H20 113.1 . . ?
C27 C20 C3 104.9(4) . . ?
C27 C20 C7 104.5(4) . . ?
C27 C20 H20 113.1 . . ?
C17 C21 H21 118.8 . . ?
C17 C21 C22 122.5(5) . . ?
C22 C21 H21 118.8 . . ?
C21 C22 C31 116.1(4) . . ?
C21 C22 B1 121.6(4) . . ?
C31 C22 B1 122.0(4) . . ?
C16 C23 C46 122.0(4) . . ?
C53 C23 C16 116.9(5) . . ?
C53 C23 C46 121.0(5) . . ?
C16 C24 C39 117.6(5) . . ?
C16 C24 C69 122.2(5) . . ?
C39 C24 C69 120.2(5) . . ?
C5 C25 H25 119.7 . . ?
C44 C25 C5 120.6(5) . . ?
C44 C25 H25 119.7 . . ?
C11 C26 B1 123.1(4) . . ?
C37 C26 C11 116.8(5) . . ?
C37 C26 B1 119.9(4) . . ?
N1 C27 C8 119.2(4) . . ?
N1 C27 C20 128.9(4) . . ?
C8 C27 C20 111.9(4) . . ?
C19 C28 H28 118.7 . . ?
C30 C28 C19 122.7(5) . . ?
C30 C28 H28 118.7 . . ?
C6 C29 I2 120.8(4) . . ?
C6 C29 C48 120.6(5) . . ?
C48 C29 I2 118.4(4) . . ?
C28 C30 C62 118.3(6) . . ?
C41 C30 C28 120.4(5) . . ?
C41 C30 C62 121.3(6) . . ?
C22 C31 H31 119.3 . . ?
C33 C31 C22 121.4(5) . . ?
C33 C31 H31 119.3 . . ?
C35 C32 C37 120.7(5) . . ?
C35 C32 C60 120.6(5) . . ?
C37 C32 C60 118.7(6) . . ?
C18 C33 C31 121.6(5) . . ?
C18 C33 C64 118.4(5) . . ?
C31 C33 C64 120.0(5) . . ?
C42 C34 H34 119.6 . . ?
C44 C34 H34 119.6 . . ?
C44 C34 C42 120.8(5) . . ?
C32 C35 H35 120.9 . . ?
C45 C35 C32 118.3(5) . . ?
C45 C35 H35 120.9 . . ?
C10 C36 C61 118.8(5) . . ?
C41 C36 C10 121.1(5) . . ?
C41 C36 C61 120.0(5) . . ?
C26 C37 C32 121.9(5) . . ?
C26 C37 H37 119.0 . . ?
C32 C37 H37 119.0 . . ?
C13 C38 H38 119.5 . . ?
C13 C38 C48 121.0(5) . . ?
C48 C38 H38 119.5 . . ?
C24 C39 H39 119.6 . . ?
C49 C39 C24 120.9(5) . . ?
C49 C39 H39 119.6 . . ?
C4 C40 H40 119.7 . . ?
C43 C40 C4 120.6(5) . . ?
C43 C40 H40 119.7 . . ?
C30 C41 H41 121.0 . . ?
C36 C41 C30 118.0(5) . . ?
C36 C41 H41 121.0 . . ?
C9 C42 C34 116.7(5) . . ?
C9 C42 C63 122.2(4) . . ?
C34 C42 C63 121.0(5) . . ?
C15 C43 H43 119.8 . . ?
C40 C43 C15 120.3(5) . . ?
C40 C43 H43 119.8 . . ?
C25 C44 C34 121.3(5) . . ?
C25 C44 H44 119.3 . . ?
C34 C44 H44 119.3 . . ?
C11 C45 C68 119.0(6) . . ?
C35 C45 C11 121.2(5) . . ?
C35 C45 C68 119.8(5) . . ?
C23 C46 H46 107.6 . . ?
C23 C46 C71 110.7(5) . . ?
C23 C46 C73 113.4(5) . . ?
C71 C46 H46 107.6 . . ?
C73 C46 H46 107.6 . . ?
C73 C46 C71 109.8(6) . . ?
C2 C47 H47 119.1 . . ?
C52 C47 C2 121.8(5) . . ?
C52 C47 H47 119.1 . . ?
C29 C48 C38 119.6(5) . . ?
C29 C48 H48 120.2 . . ?
C38 C48 H48 120.2 . . ?
C39 C49 H49 119.8 . . ?
C53 C49 C39 120.3(5) . . ?
C53 C49 H49 119.8 . . ?
F4 C50 C17 111.8(5) . . ?
F5 C50 F4 102.9(6) . . ?
F5 C50 F6 109.8(6) . . ?
F5 C50 C17 114.2(5) . . ?
F6 C50 F4 102.5(6) . . ?
F6 C50 C17 114.4(5) . . ?
C5 C51 H51 107.3 . . ?
C5 C51 C55 111.2(5) . . ?
C55 C51 H51 107.3 . . ?
C58 C51 C5 112.9(5) . . ?
C58 C51 H51 107.3 . . ?
C58 C51 C55 110.6(5) . . ?
C47 C52 C70 119.0(6) . . ?
C54 C52 C47 121.4(6) . . ?
C54 C52 C70 119.6(5) . . ?
C23 C53 H53 119.2 . . ?
C49 C53 C23 121.6(6) . . ?
C49 C53 H53 119.2 . . ?
C52 C54 H54 120.9 . . ?
C52 C54 C56 118.2(5) . . ?
C56 C54 H54 120.9 . . ?
C51 C55 H55A 109.5 . . ?
C51 C55 H55B 109.5 . . ?
C51 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C14 C56 C54 120.6(6) . . ?
C14 C56 C74 119.5(6) . . ?
C54 C56 C74 119.9(6) . . ?
Pd1 C57 H57A 109.5 . . ?
Pd1 C57 H57B 109.5 . . ?
Pd1 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C2 B1 C19 110.6(4) . . ?
C2 B1 C26 104.3(3) . . ?
C19 B1 C26 112.2(4) . . ?
C22 B1 C2 112.2(4) . . ?
C22 B1 C19 104.1(4) . . ?
C22 B1 C26 113.6(4) . . ?
C51 C58 H58A 109.5 . . ?
C51 C58 H58B 109.5 . . ?
C51 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C63 C59 H59A 109.5 . . ?
C63 C59 H59B 109.5 . . ?
C63 C59 H59C 109.5 . . ?
F8 C60 F10 101.3(7) . . ?
F8 C60 C32 113.0(6) . . ?
F10 C60 C32 112.3(5) . . ?
F12 C60 F8 108.2(7) . . ?
F12 C60 F10 105.3(7) . . ?
F12 C60 C32 115.5(7) . . ?
F1 C61 F9 102.5(6) . . ?
F1 C61 C36 112.6(5) . . ?
F9 C61 C36 111.7(6) . . ?
F11 C61 F1 109.6(7) . . ?
F11 C61 F9 106.3(6) . . ?
F11 C61 C36 113.4(6) . . ?
C30 C62 F25 102.6(10) . . ?
F22 C62 C30 115.0(5) . . ?
F22 C62 F23 120.8(7) . . ?
F22 C62 F24 93.7(8) . . ?
F23 C62 C30 113.1(7) . . ?
F23 C62 F24 101.2(6) . . ?
F24 C62 C30 109.1(7) . . ?
C42 C63 H63 107.7 . . ?
C42 C63 C66 112.5(5) . . ?
C59 C63 C42 112.0(6) . . ?
C59 C63 H63 107.7 . . ?
C59 C63 C66 108.9(5) . . ?
C66 C63 H63 107.7 . . ?
F2 C64 F3 103.6(5) . . ?
F2 C64 C33 113.1(6) . . ?
F3 C64 C33 111.5(5) . . ?
F7 C64 F2 108.3(6) . . ?
F7 C64 F3 105.7(7) . . ?
F7 C64 C33 113.9(5) . . ?
N3 C65 C67 176.4(8) . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
F15 C68 C45 114.1(6) . . ?
F15 C68 F16 103.9(9) . . ?
F15 C68 F17 108.2(10) . . ?
F16 C68 C45 112.5(6) . . ?
F17 C68 C45 113.3(7) . . ?
F17 C68 F16 103.9(8) . . ?
C24 C69 H69 107.7 . . ?
C72 C69 C24 109.9(6) . . ?
C72 C69 H69 107.7 . . ?
C75 C69 C24 113.2(6) . . ?
C75 C69 H69 107.7 . . ?
C75 C69 C72 110.4(7) . . ?
F14 C70 C52 114.2(7) . . ?
F19 C70 F14 107.8(9) . . ?
F19 C70 C52 114.1(7) . . ?
F19 C70 F21 104.2(11) . . ?
F21 C70 F14 102.9(10) . . ?
F21 C70 C52 112.6(7) . . ?
C46 C71 H71A 109.5 . . ?
C46 C71 H71B 109.5 . . ?
C46 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C46 C73 H73A 109.5 . . ?
C46 C73 H73B 109.5 . . ?
C46 C73 H73C 109.5 . . ?
H73A C73 H73B 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
F13 C74 C56 111.1(7) . . ?
F18 C74 F13 96.8(8) . . ?
F18 C74 C56 113.2(7) . . ?
F18 C74 F20 85.9(12) . . ?
F20 C74 F13 133.5(11) . . ?
F20 C74 C56 110.2(10) . . ?
F26 C74 F13 93.0(9) . . ?
F26 C74 C56 114.9(8) . . ?
F26 C74 F18 123.0(9) . . ?
C69 C75 H75A 109.5 . . ?
C69 C75 H75B 109.5 . . ?
C69 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C80 C76 H76A 109.5 . . ?
C80 C76 H76B 109.5 . . ?
C80 C76 H76C 109.5 . . ?
H77A C77 H77B 105.9 . . ?
C78 C77 H77A 105.2 . . ?
C78 C77 H77B 105.2 . . ?
C78 C77 C79 128(2) . . ?
C79 C77 H77A 105.2 . . ?
C79 C77 H77B 105.2 . . ?
C77 C78 H78A 107.7 . . ?
C77 C78 H78B 107.7 . . ?
C77 C78 C81 118(3) . . ?
H78A C78 H78B 107.1 . . ?
C81 C78 H78A 107.7 . . ?
C81 C78 H78B 107.7 . . ?
C77 C79 H79A 103.0 . . ?
C77 C79 H79B 103.0 . . ?
H79A C79 H79B 105.1 . . ?
C80 C79 C77 136.7(18) . . ?
C80 C79 H79A 103.0 . . ?
C80 C79 H79B 103.0 . . ?
C76 C80 H80A 106.8 . . ?
C76 C80 H80B 106.8 . . ?
C79 C80 C76 122.2(17) . . ?
C79 C80 H80A 106.8 . . ?
C79 C80 H80B 106.8 . . ?
H80A C80 H80B 106.6 . . ?
C78 C81 H81A 109.5 . . ?
C78 C81 H81B 109.5 . . ?
C78 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 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
I1 C15 C43 C40 179.6(4) . . . . ?
Pd1 N2 C8 C12 -179.5(4) . . . . ?
Pd1 N2 C8 C27 2.6(5) . . . . ?
Pd1 N2 C16 C23 95.1(5) . . . . ?
Pd1 N2 C16 C24 -75.9(5) . . . . ?
Pd1 N1 C9 C5 -91.0(5) . . . . ?
Pd1 N1 C9 C42 87.3(5) . . . . ?
Pd1 N1 C27 C8 -5.0(5) . . . . ?
Pd1 N1 C27 C20 175.1(4) . . . . ?
I2 C29 C48 C38 -175.6(4) . . . . ?
N2 C8 C12 C1 -124.4(6) . . . . ?
N2 C8 C12 C6 124.3(5) . . . . ?
N2 C8 C27 N1 1.6(7) . . . . ?
N2 C8 C27 C20 -178.6(4) . . . . ?
N2 C16 C23 C46 3.6(7) . . . . ?
N2 C16 C23 C53 -173.0(5) . . . . ?
N2 C16 C24 C39 173.5(5) . . . . ?
N2 C16 C24 C69 -6.4(7) . . . . ?
N1 C9 C42 C34 -175.7(5) . . . . ?
N1 C9 C42 C63 7.4(7) . . . . ?
C1 C3 C15 I1 179.3(3) . . . . ?
C1 C3 C15 C43 1.5(7) . . . . ?
C1 C3 C20 C7 -53.9(5) . . . . ?
C1 C3 C20 C27 57.0(5) . . . . ?
C1 C4 C40 C43 0.1(7) . . . . ?
C2 C14 C56 C54 0.0(9) . . . . ?
C2 C14 C56 C74 -177.8(6) . . . . ?
C2 C47 C52 C54 2.9(9) . . . . ?
C2 C47 C52 C70 -177.1(6) . . . . ?
C3 C1 C4 C40 -1.1(7) . . . . ?
C3 C1 C12 C6 53.2(5) . . . . ?
C3 C1 C12 C8 -57.2(5) . . . . ?
C3 C15 C43 C40 -2.5(7) . . . . ?
C3 C20 C27 N1 121.2(5) . . . . ?
C3 C20 C27 C8 -58.6(5) . . . . ?
C4 C1 C3 C15 0.3(7) . . . . ?
C4 C1 C3 C20 178.4(4) . . . . ?
C4 C1 C12 C6 -123.9(5) . . . . ?
C4 C1 C12 C8 125.8(5) . . . . ?
C4 C40 C43 C15 1.7(8) . . . . ?
C5 C9 C42 C34 2.5(7) . . . . ?
C5 C9 C42 C63 -174.4(5) . . . . ?
C5 C25 C44 C34 1.1(9) . . . . ?
C6 C7 C13 C38 -0.9(7) . . . . ?
C6 C7 C20 C3 51.3(5) . . . . ?
C6 C7 C20 C27 -59.8(5) . . . . ?
C6 C29 C48 C38 0.6(8) . . . . ?
C7 C6 C12 C1 -56.0(5) . . . . ?
C7 C6 C12 C8 54.6(5) . . . . ?
C7 C6 C29 I2 172.9(3) . . . . ?
C7 C6 C29 C48 -3.2(7) . . . . ?
C7 C13 C38 C48 -1.8(7) . . . . ?
C7 C20 C27 N1 -125.9(5) . . . . ?
C7 C20 C27 C8 54.3(5) . . . . ?
C8 N2 C16 C23 -84.4(6) . . . . ?
C8 N2 C16 C24 104.5(6) . . . . ?
C9 N1 C27 C8 179.7(4) . . . . ?
C9 N1 C27 C20 -0.2(7) . . . . ?
C9 C5 C25 C44 0.9(8) . . . . ?
C9 C5 C51 C55 84.4(6) . . . . ?
C9 C5 C51 C58 -150.6(5) . . . . ?
C9 C42 C63 C59 -79.6(7) . . . . ?
C9 C42 C63 C66 157.2(5) . . . . ?
C10 C19 C28 C30 -1.4(7) . . . . ?
C10 C19 B1 C2 46.4(6) . . . . ?
C10 C19 B1 C22 -74.3(5) . . . . ?
C10 C19 B1 C26 162.4(4) . . . . ?
C10 C36 C41 C30 -1.3(8) . . . . ?
C10 C36 C61 F1 -60.6(8) . . . . ?
C10 C36 C61 F9 -175.3(6) . . . . ?
C10 C36 C61 F11 64.6(8) . . . . ?
C11 C26 C37 C32 -1.6(7) . . . . ?
C11 C26 B1 C2 -99.7(5) . . . . ?
C11 C26 B1 C19 140.5(4) . . . . ?
C11 C26 B1 C22 22.7(6) . . . . ?
C11 C45 C68 F15 -57.0(11) . . . . ?
C11 C45 C68 F16 61.1(9) . . . . ?
C11 C45 C68 F17 178.6(9) . . . . ?
C12 C1 C3 C15 -176.8(4) . . . . ?
C12 C1 C3 C20 1.2(5) . . . . ?
C12 C1 C4 C40 175.7(4) . . . . ?
C12 C6 C7 C13 -178.2(4) . . . . ?
C12 C6 C7 C20 4.0(5) . . . . ?
C12 C6 C29 I2 -5.3(7) . . . . ?
C12 C6 C29 C48 178.6(5) . . . . ?
C12 C8 C27 N1 -176.7(4) . . . . ?
C12 C8 C27 C20 3.1(6) . . . . ?
C13 C7 C20 C3 -126.5(5) . . . . ?
C13 C7 C20 C27 122.4(5) . . . . ?
C13 C38 C48 C29 1.9(8) . . . . ?
C14 C2 C47 C52 -2.8(8) . . . . ?
C14 C2 B1 C19 30.1(6) . . . . ?
C14 C2 B1 C22 145.9(5) . . . . ?
C14 C2 B1 C26 -90.7(5) . . . . ?
C14 C56 C74 F13 -52.0(10) . . . . ?
C14 C56 C74 F18 55.6(11) . . . . ?
C14 C56 C74 F20 150.0(14) . . . . ?
C14 C56 C74 F26 -155.9(10) . . . . ?
C15 C3 C20 C7 123.9(5) . . . . ?
C15 C3 C20 C27 -125.2(5) . . . . ?
C16 N2 C8 C12 0.1(8) . . . . ?
C16 N2 C8 C27 -177.8(4) . . . . ?
C16 C23 C46 C71 -75.8(7) . . . . ?
C16 C23 C46 C73 160.3(6) . . . . ?
C16 C23 C53 C49 0.8(9) . . . . ?
C16 C24 C39 C49 -1.2(9) . . . . ?
C16 C24 C69 C72 -108.9(7) . . . . ?
C16 C24 C69 C75 127.2(8) . . . . ?
C17 C18 C33 C31 1.1(8) . . . . ?
C17 C18 C33 C64 -177.5(5) . . . . ?
C17 C21 C22 C31 2.5(7) . . . . ?
C17 C21 C22 B1 175.3(4) . . . . ?
C18 C17 C21 C22 -1.4(7) . . . . ?
C18 C17 C50 F4 -131.6(6) . . . . ?
C18 C17 C50 F5 -15.2(8) . . . . ?
C18 C17 C50 F6 112.4(7) . . . . ?
C18 C33 C64 F2 -44.5(8) . . . . ?
C18 C33 C64 F3 71.8(8) . . . . ?
C18 C33 C64 F7 -168.7(6) . . . . ?
C19 C10 C36 C41 0.4(8) . . . . ?
C19 C10 C36 C61 177.7(5) . . . . ?
C19 C28 C30 C41 0.5(9) . . . . ?
C19 C28 C30 C62 -176.7(6) . . . . ?
C20 C3 C15 I1 1.6(6) . . . . ?
C20 C3 C15 C43 -176.3(4) . . . . ?
C20 C7 C13 C38 176.7(4) . . . . ?
C21 C17 C18 C33 -0.5(7) . . . . ?
C21 C17 C50 F4 48.6(7) . . . . ?
C21 C17 C50 F5 164.9(6) . . . . ?
C21 C17 C50 F6 -67.4(8) . . . . ?
C21 C22 C31 C33 -1.8(7) . . . . ?
C21 C22 B1 C2 159.8(4) . . . . ?
C21 C22 B1 C19 -80.5(5) . . . . ?
C21 C22 B1 C26 41.9(6) . . . . ?
C22 C31 C33 C18 0.0(8) . . . . ?
C22 C31 C33 C64 178.7(5) . . . . ?
C23 C16 C24 C39 2.6(8) . . . . ?
C23 C16 C24 C69 -177.3(5) . . . . ?
C24 C16 C23 C46 174.2(5) . . . . ?
C24 C16 C23 C53 -2.5(8) . . . . ?
C24 C39 C49 C53 -0.3(10) . . . . ?
C25 C5 C9 N1 175.4(4) . . . . ?
C25 C5 C9 C42 -2.8(7) . . . . ?
C25 C5 C51 C55 -94.2(6) . . . . ?
C25 C5 C51 C58 30.8(7) . . . . ?
C26 C11 C45 C35 -1.5(7) . . . . ?
C26 C11 C45 C68 176.2(5) . . . . ?
C27 N1 C9 C5 83.6(6) . . . . ?
C27 N1 C9 C42 -98.1(5) . . . . ?
C27 C8 C12 C1 53.6(5) . . . . ?
C27 C8 C12 C6 -57.7(5) . . . . ?
C28 C19 B1 C2 -138.6(5) . . . . ?
C28 C19 B1 C22 100.7(5) . . . . ?
C28 C19 B1 C26 -22.6(6) . . . . ?
C28 C30 C41 C36 0.9(9) . . . . ?
C28 C30 C62 F22 44.3(11) . . . . ?
C28 C30 C62 F23 -171.1(7) . . . . ?
C28 C30 C62 F24 -59.4(8) . . . . ?
C28 C30 C62 F25 95.4(12) . . . . ?
C29 C6 C7 C13 3.4(7) . . . . ?
C29 C6 C7 C20 -174.5(4) . . . . ?
C29 C6 C12 C1 122.3(5) . . . . ?
C29 C6 C12 C8 -127.1(5) . . . . ?
C31 C22 B1 C2 -27.9(6) . . . . ?
C31 C22 B1 C19 91.8(5) . . . . ?
C31 C22 B1 C26 -145.8(4) . . . . ?
C31 C33 C64 F2 136.8(6) . . . . ?
C31 C33 C64 F3 -106.9(7) . . . . ?
C31 C33 C64 F7 12.6(10) . . . . ?
C32 C35 C45 C11 -0.9(8) . . . . ?
C32 C35 C45 C68 -178.5(5) . . . . ?
C34 C42 C63 C59 103.5(7) . . . . ?
C34 C42 C63 C66 -19.6(8) . . . . ?
C35 C32 C37 C26 -0.7(7) . . . . ?
C35 C32 C60 F8 121.4(7) . . . . ?
C35 C32 C60 F10 -124.8(7) . . . . ?
C35 C32 C60 F12 -4.0(10) . . . . ?
C35 C45 C68 F15 120.8(10) . . . . ?
C35 C45 C68 F16 -121.2(8) . . . . ?
C35 C45 C68 F17 -3.7(11) . . . . ?
C36 C10 C19 C28 1.0(7) . . . . ?
C36 C10 C19 B1 176.4(4) . . . . ?
C37 C26 B1 C2 75.2(5) . . . . ?
C37 C26 B1 C19 -44.6(5) . . . . ?
C37 C26 B1 C22 -162.4(4) . . . . ?
C37 C32 C35 C45 1.9(8) . . . . ?
C37 C32 C60 F8 -58.6(8) . . . . ?
C37 C32 C60 F10 55.2(8) . . . . ?
C37 C32 C60 F12 176.0(7) . . . . ?
C39 C24 C69 C72 71.3(8) . . . . ?
C39 C24 C69 C75 -52.7(10) . . . . ?
C39 C49 C53 C23 0.5(10) . . . . ?
C41 C30 C62 F22 -132.8(8) . . . . ?
C41 C30 C62 F23 11.7(11) . . . . ?
C41 C30 C62 F24 123.5(7) . . . . ?
C41 C30 C62 F25 -81.8(13) . . . . ?
C41 C36 C61 F1 116.8(7) . . . . ?
C41 C36 C61 F9 2.0(8) . . . . ?
C41 C36 C61 F11 -118.1(8) . . . . ?
C42 C34 C44 C25 -1.4(10) . . . . ?
C44 C34 C42 C9 -0.4(9) . . . . ?
C44 C34 C42 C63 176.6(6) . . . . ?
C45 C11 C26 C37 2.7(7) . . . . ?
C45 C11 C26 B1 177.8(4) . . . . ?
C46 C23 C53 C49 -175.8(6) . . . . ?
C47 C2 C14 C56 1.3(8) . . . . ?
C47 C2 B1 C19 -157.2(4) . . . . ?
C47 C2 B1 C22 -41.4(6) . . . . ?
C47 C2 B1 C26 81.9(5) . . . . ?
C47 C52 C54 C56 -1.4(9) . . . . ?
C47 C52 C70 F14 -176.9(8) . . . . ?
C47 C52 C70 F19 -52.3(12) . . . . ?
C47 C52 C70 F21 66.2(12) . . . . ?
C50 C17 C18 C33 179.7(5) . . . . ?
C50 C17 C21 C22 178.4(4) . . . . ?
C51 C5 C9 N1 -3.2(7) . . . . ?
C51 C5 C9 C42 178.6(5) . . . . ?
C51 C5 C25 C44 179.5(5) . . . . ?
C52 C54 C56 C14 0.0(10) . . . . ?
C52 C54 C56 C74 177.8(7) . . . . ?
C53 C23 C46 C71 100.7(7) . . . . ?
C53 C23 C46 C73 -23.2(8) . . . . ?
C54 C52 C70 F14 3.1(12) . . . . ?
C54 C52 C70 F19 127.8(11) . . . . ?
C54 C52 C70 F21 -113.7(11) . . . . ?
C54 C56 C74 F13 130.1(8) . . . . ?
C54 C56 C74 F18 -122.3(8) . . . . ?
C54 C56 C74 F20 -27.9(16) . . . . ?
C54 C56 C74 F26 26.1(14) . . . . ?
B1 C2 C14 C56 174.3(5) . . . . ?
B1 C2 C47 C52 -175.8(5) . . . . ?
B1 C19 C28 C30 -176.7(5) . . . . ?
B1 C22 C31 C33 -174.5(5) . . . . ?
B1 C26 C37 C32 -176.9(4) . . . . ?
C60 C32 C35 C45 -178.0(5) . . . . ?
C60 C32 C37 C26 179.3(5) . . . . ?
C61 C36 C41 C30 -178.6(5) . . . . ?
C62 C30 C41 C36 178.0(6) . . . . ?
C69 C24 C39 C49 178.7(6) . . . . ?
C70 C52 C54 C56 178.6(6) . . . . ?
C77 C79 C80 C76 -170(3) . . . . ?
C78 C77 C79 C80 -177(4) . . . . ?
C79 C77 C78 C81 -173(3) . . . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.118
_oxdiff_exptl_absorpt_empirical_full_min 0.650
####################################################################### 
# 
# 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_19032703
_database_code_depnum_ccdc_archive 'CCDC 2021213'
loop_
_audit_author_name
_audit_author_address
'liu zhong'
;Zhongshan University
China
;
_audit_update_record             
;
2020-08-04 deposited with the CCDC.	2020-10-27 downloaded from the CCDC.
;
_audit_creation_date             2020-03-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C45 H54 N3 O2 Pd, C32 H12 B F24, 0.25(C H2 Cl2)'
_chemical_formula_sum            'C77.25 H66.50 B Cl0.50 F24 N3 O2 Pd'
_chemical_formula_weight         1659.77
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C H O N Pb B F'
_chemical_oxdiff_usercomment     Pd_OMe
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   14.4315(6)
_cell_length_b                   16.2211(6)
_cell_length_c                   18.6665(8)
_cell_angle_alpha                109.704(4)
_cell_angle_beta                 107.844(4)
_cell_angle_gamma                95.369(3)
_cell_volume                     3820.3(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6893
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.5040
_cell_measurement_theta_min      3.8630
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.059
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85174
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.443
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1685
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_av_unetI/netI     0.0889
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25386
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.612
_diffrn_reflns_theta_min         3.922
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω   -114.00 -13.00   1.00    6.00    --  -41.14 -57.00-180.00  101
  2  ω   -116.00  -9.00   1.00    6.00    --  -41.14 -77.00 -60.00  107
  3  ω    -92.00  -2.00   1.00    6.00    --  -41.14 125.00  30.00   90
  4  ω     47.00 158.00   1.00   12.00    --  108.42 -15.00 120.00  111
  5  ω     35.00  94.00   1.00   12.00    --  108.42-125.00  30.00   59
  6  ω     52.00 117.00   1.00   12.00    --  108.42-125.00  90.00   65
  7  ω     92.00 174.00   1.00   12.00    --  108.42  30.00 -30.00   82
  8  ω     48.00 117.00   1.00   12.00    --  108.42-125.00-150.00   69
  9  ω     55.00 115.00   1.00   12.00    --  108.42-125.00 -30.00   60
 10  ω     32.00 113.00   1.00   12.00    --  108.42 -30.00 -60.00   81
 11  ω     38.00 122.00   1.00   12.00    --  108.42 -45.00  30.00   84
 12  ω     47.00 138.00   1.00   12.00    --  108.42 -61.00 150.00   91
 13  ω    -92.00  -9.00   1.00    6.00    --  -41.14 -77.00  30.00   83
 14  ω    -90.00 -73.00   1.00    6.00    --  -41.14 -77.00 120.00   17
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0111778000
_diffrn_orient_matrix_UB_12      -0.1023885000
_diffrn_orient_matrix_UB_13      -0.0271925000
_diffrn_orient_matrix_UB_21      0.0781857000
_diffrn_orient_matrix_UB_22      0.0038727000
_diffrn_orient_matrix_UB_23      -0.0400972000
_diffrn_orient_matrix_UB_31      0.0835265000
_diffrn_orient_matrix_UB_32      0.0139400000
_diffrn_orient_matrix_UB_33      0.0805375000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11527
_reflns_number_total             14830
_reflns_odcompleteness_completeness 99.01
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.013
_refine_diff_density_min         -1.216
_refine_diff_density_rms         0.100
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1083
_refine_ls_number_reflns         14830
_refine_ls_number_restraints     51
_refine_ls_R_factor_all          0.0973
_refine_ls_R_factor_gt           0.0767
_refine_ls_restrained_S_all      1.073
_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)+(0.0946P)²+5.9151P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2011
_refine_ls_wR_factor_ref         0.2201
_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
 F26, F17
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C67, C60, C32, C17
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F12
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F23, F28
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
C67 \\sim C64 \\sim C60 \\sim C65: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
F23 \\sim F28: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(Cl2) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(Cl1) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
Uanis(C67) \\sim Ueq, Uanis(C65) \\sim Ueq: with sigma of 0.1 and sigma for
terminal atoms of 0.2
Uanis(F26) = Uanis(F17)
4. Others
 Sof(F13)=1-FVAR(1)
 Sof(F25)=FVAR(1)
 Sof(F18)=1-FVAR(2)
 Sof(F27)=FVAR(2)
 Sof(F23)=1-FVAR(3)
 Sof(F28)=FVAR(3)
 Fixed Sof: O1(0.65) H37(0.35) H40(0.65) O2(0.65) H60(0.65) F17(0.75)
 H64(0.35) O2A(0.35) O1A(0.35) Cl2(0.25) C74(0.65) H74A(0.65) H74B(0.65)
 H74C(0.65) C77(0.65) H77A(0.65) H77B(0.65) H77C(0.65) C78(0.35) H78A(0.35)
 H78B(0.35) H78C(0.35) C79(0.35) H79A(0.35) H79B(0.35) H79C(0.35) Cl1(0.25)
 C80(0.25) H80A(0.25) H80B(0.25) F26(0.25)
5.a Ternary CH refined with riding coordinates:
 C7(H7), C10(H10), C20(H20), C21(H21), C62(H62), C71(H71)
5.b Secondary CH2 refined with riding coordinates:
 C80(H80A,H80B)
5.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C9(H9), C18(H18), C19(H19), C25(H25), C26(H26), C27(H27),
 C29(H29), C30(H30), C33(H33), C35(H35), C36(H36), C37(H37), C39(H39), C40(H40),
  C41(H41), C42(H42), C46(H46), C52(H52), C54(H54), C57(H57), C60(H60),
 C64(H64), C65(H65), C67(H67)
5.d Idealised Me refined as rotating group:
 C11(H11A,H11B,H11C), C44(H44A,H44B,H44C), C51(H51A,H51B,H51C), C55(H55A,H55B,
 H55C), C58(H58A,H58B,H58C), C61(H61A,H61B,H61C), C69(H69A,H69B,H69C), C70(H70A,
 H70B,H70C), C74(H74A,H74B,H74C), C75(H75A,H75B,H75C), C76(H76A,H76B,H76C),
 C77(H77A,H77B,H77C), C78(H78A,H78B,H78C), C79(H79A,H79B,H79C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_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 0.31958(3) 0.50455(3) 0.39401(2) 0.03625(13) Uani 1 1 d . . . . .
F1 F 0.1882(4) 0.2976(3) 0.6729(3) 0.0746(13) Uani 1 1 d . . . . .
F2 F 0.0842(3) 0.3517(3) 0.7260(3) 0.0663(11) Uani 1 1 d . . . . .
N2 N 0.1889(3) 0.4148(3) 0.2965(3) 0.0323(9) Uani 1 1 d . . . . .
F3 F 0.3202(4) -0.2950(3) 0.7221(3) 0.0769(13) Uani 1 1 d . . . . .
N1 N 0.3241(3) 0.5409(3) 0.2994(3) 0.0323(9) Uani 1 1 d . . . . .
F4 F 0.4351(4) 0.2047(3) 1.1226(3) 0.0857(15) Uani 1 1 d . . . . .
F5 F 0.5426(3) 0.1328(4) 1.0946(3) 0.0905(16) Uani 1 1 d . . . . .
F6 F 0.2378(3) 0.3724(3) 0.8006(3) 0.0770(13) Uani 1 1 d . . . . .
C1 C 0.1745(4) 0.4272(3) 0.2307(3) 0.0349(11) Uani 1 1 d . . . . .
N3 N 0.2992(4) 0.4604(3) 0.4773(3) 0.0448(11) Uani 1 1 d . . . . .
F7 F 0.4610(4) 0.0983(4) 1.1614(3) 0.0877(15) Uani 1 1 d . . . . .
F8 F 0.2561(5) -0.3642(3) 0.5941(3) 0.1013(19) Uani 1 1 d . . . . .
F9 F 0.3982(4) -0.2709(4) 0.6497(4) 0.0934(17) Uani 1 1 d . . . . .
C2 C 0.2007(4) 0.1017(3) 0.7783(3) 0.0349(11) Uani 1 1 d . . . . .
C3 C 0.2484(4) 0.4988(3) 0.2320(3) 0.0316(10) Uani 1 1 d . . . . .
C4 C 0.3664(4) 0.0745(4) 0.9500(3) 0.0370(11) Uani 1 1 d . . . . .
H4 H 0.4114 0.1221 0.9537 0.044 Uiso 1 1 calc R . . . .
C5 C 0.2146(4) 0.1798(4) 0.7635(3) 0.0374(11) Uani 1 1 d . . . . .
H5 H 0.2761 0.2015 0.7628 0.045 Uiso 1 1 calc R . . . .
C6 C 0.1246(4) 0.3470(4) 0.3034(3) 0.0393(11) Uani 1 1 d . . . . .
C7 C 0.0945(4) 0.3783(4) 0.1468(3) 0.0416(12) Uani 1 1 d . . . . .
H7 H 0.0462 0.3296 0.1440 0.050 Uiso 1 1 calc R . . . .
C8 C 0.3930(4) 0.0892(4) 0.7990(3) 0.0390(12) Uani 1 1 d . . . . .
C9 C 0.2830(4) -0.1304(4) 0.7142(3) 0.0356(11) Uani 1 1 d . . . . .
H9 H 0.3280 -0.1270 0.7636 0.043 Uiso 1 1 calc R . . . .
C10 C 0.2230(4) 0.5078(4) 0.1509(3) 0.0352(11) Uani 1 1 d . . . . .
H10 H 0.2699 0.5559 0.1512 0.042 Uiso 1 1 calc R . . . .
C11 C 0.4462(4) 0.5935(4) 0.4801(3) 0.0433(12) Uani 1 1 d . . . . .
H11A H 0.4879 0.6108 0.4539 0.065 Uiso 1 1 calc GR . . . .
H11B H 0.4815 0.5659 0.5151 0.065 Uiso 1 1 calc GR . . . .
H11C H 0.4290 0.6456 0.5119 0.065 Uiso 1 1 calc GR . . . .
C12 C 0.1150(4) 0.5213(4) 0.1302(3) 0.0357(11) Uani 1 1 d . . . . .
C13 C 0.0480(4) 0.4531(4) 0.1280(3) 0.0365(11) Uani 1 1 d . . . . .
C14 C 0.2942(4) 0.0207(3) 0.8741(3) 0.0343(10) Uani 1 1 d . . . . .
C15 C 0.3733(4) 0.0595(4) 1.0202(3) 0.0430(12) Uani 1 1 d . . . . .
C16 C 0.4021(4) 0.6064(3) 0.3044(3) 0.0342(10) Uani 1 1 d . . . . .
C17 C 0.1512(5) 0.3470(4) 0.0893(3) 0.0467(13) Uani 1 1 d . U . . .
C18 C 0.1049(4) 0.0720(4) 0.7755(4) 0.0461(13) Uani 1 1 d . . . . .
H18 H 0.0915 0.0199 0.7844 0.055 Uiso 1 1 calc R . . . .
F10 F 0.5632(5) -0.0543(5) 0.6822(6) 0.149(3) Uani 1 1 d . . . . .
C19 C 0.2300(4) -0.0505(4) 0.8730(4) 0.0399(11) Uani 1 1 d . . . . .
H19 H 0.1809 -0.0889 0.8239 0.048 Uiso 1 1 calc R . . . .
C20 C 0.4738(4) 0.4778(4) 0.2334(3) 0.0427(12) Uani 1 1 d . . . . .
H20 H 0.4044 0.4473 0.1990 0.051 Uiso 1 1 calc R . . . .
C21 C 0.3291(5) 0.7262(4) 0.3838(4) 0.0449(13) Uani 1 1 d . . . . .
H21 H 0.3062 0.6784 0.3995 0.054 Uiso 1 1 calc R . . . .
C22 C 0.2561(4) -0.2096(4) 0.6457(4) 0.0439(13) Uani 1 1 d . . . . .
O1 O 0.1444(5) 0.6543(4) 0.1134(4) 0.0473(15) Uani 0.65 1 d . . P A 1
C23 C 0.1385(4) 0.2265(4) 0.7495(3) 0.0386(11) Uani 1 1 d . . . . .
C24 C 0.4757(4) 0.5774(4) 0.2724(3) 0.0399(12) Uani 1 1 d . . . . .
C25 C 0.5529(4) 0.6440(5) 0.2820(4) 0.0509(14) Uani 1 1 d . . . . .
H25 H 0.6023 0.6278 0.2612 0.061 Uiso 1 1 calc R . . . .
F11 F -0.0761(5) 0.0428(6) 0.8014(7) 0.153(4) Uani 1 1 d . . . . .
C26 C -0.0188(5) 0.2991(5) 0.3307(5) 0.0580(17) Uani 1 1 d . . . . .
H26 H -0.0781 0.3079 0.3389 0.070 Uiso 1 1 calc R . . . .
C27 C 0.0462(4) 0.1962(4) 0.7474(4) 0.0450(13) Uani 1 1 d . . . . .
H27 H -0.0041 0.2274 0.7379 0.054 Uiso 1 1 calc R . . . .
C28 C 0.2435(4) -0.0555(4) 0.7104(3) 0.0353(11) Uani 1 1 d . . . . .
C29 C 0.4875(5) 0.7611(4) 0.3542(4) 0.0512(14) Uani 1 1 d . . . . .
H29 H 0.4928 0.8222 0.3809 0.061 Uiso 1 1 calc R . . . .
C30 C 0.4404(5) 0.1784(4) 0.8528(4) 0.0478(14) Uani 1 1 d . . . . .
H30 H 0.4061 0.2124 0.8823 0.057 Uiso 1 1 calc R . . . .
C31 C 0.4079(4) 0.6978(4) 0.3474(3) 0.0390(11) Uani 1 1 d . . . . .
C32 C 0.2178(4) 0.4160(4) 0.0908(3) 0.0426(13) Uani 1 1 d . U . . .
C33 C 0.4501(4) 0.0435(4) 0.7559(4) 0.0452(13) Uani 1 1 d . . . . .
H33 H 0.4228 -0.0153 0.7183 0.054 Uiso 1 1 calc R . . . .
C34 C 0.0294(4) 0.1175(5) 0.7598(5) 0.0531(16) Uani 1 1 d . . . . .
C35 C 0.5561(5) 0.7321(5) 0.3215(5) 0.0595(17) Uani 1 1 d . . . . .
H35 H 0.6080 0.7746 0.3264 0.071 Uiso 1 1 calc R . . . .
C36 C 0.0135(6) 0.2229(5) 0.3323(5) 0.0618(18) Uani 1 1 d . . . . .
H36 H -0.0234 0.1811 0.3427 0.074 Uiso 1 1 calc R . . . .
C37 C 0.0819(5) 0.5912(4) 0.1096(3) 0.0464(14) Uani 1 1 d . . . . .
H37 H 0.1259 0.6365 0.1091 0.056 Uiso 0.35 1 calc R . P A 2
F12 F 0.0590(7) -0.2232(6) 0.4280(3) 0.155(4) Uani 1 1 d . U . . .
C38 C 0.2382(5) -0.0649(4) 0.9440(4) 0.0487(14) Uani 1 1 d . . . . .
C39 C 0.1758(4) -0.0655(4) 0.6357(4) 0.0435(13) Uani 1 1 d . . . . .
H39 H 0.1482 -0.0173 0.6308 0.052 Uiso 1 1 calc R . . . .
C40 C -0.0529(5) 0.4532(6) 0.1076(4) 0.0581(18) Uani 1 1 d . . . . .
H40 H -0.0976 0.4076 0.1071 0.070 Uiso 0.65 1 calc R . P B 1
C41 C 0.3102(5) -0.0109(4) 1.0186(4) 0.0489(14) Uani 1 1 d . . . . .
H41 H 0.3159 -0.0215 1.0655 0.059 Uiso 1 1 calc R . . . .
C42 C 0.1881(5) -0.2183(4) 0.5716(4) 0.0521(15) Uani 1 1 d . . . . .
H42 H 0.1701 -0.2714 0.5259 0.063 Uiso 1 1 calc R . . . .
C43 C 0.2697(5) 0.4239(5) 0.5099(4) 0.0510(14) Uani 1 1 d . . . . .
C44 C 0.5073(5) 0.4369(5) 0.2976(4) 0.0584(17) Uani 1 1 d . . . . .
H44A H 0.5731 0.4691 0.3355 0.088 Uiso 1 1 calc GR . . . .
H44B H 0.5080 0.3750 0.2712 0.088 Uiso 1 1 calc GR . . . .
H44C H 0.4618 0.4410 0.3263 0.088 Uiso 1 1 calc GR . . . .
C45 C 0.1476(5) -0.1454(5) 0.5676(4) 0.0514(15) Uani 1 1 d . . . . .
F13 F -0.1403(6) 0.1195(8) 0.7277(12) 0.108(7) Uani 0.68(2) 1 d . . P C 2
C46 C -0.0196(6) 0.5909(5) 0.0898(4) 0.060(2) Uani 1 1 d . . . . .
H46 H -0.0430 0.6378 0.0775 0.072 Uiso 1 1 calc R . . . .
C47 C 0.0361(5) 0.3637(4) 0.3170(4) 0.0479(14) Uani 1 1 d . . . . .
O2 O 0.0841(5) 0.1967(5) 0.0363(5) 0.0569(17) Uani 0.65 1 d . . P D 1
F14 F 0.5911(7) 0.3228(5) 0.9971(4) 0.142(3) Uani 1 1 d . . . . .
C48 C 0.1614(5) 0.3111(5) 0.7369(4) 0.0514(15) Uani 1 1 d . . . . .
C49 C 0.3067(5) -0.2852(4) 0.6525(4) 0.0533(15) Uani 1 1 d . . . . .
C50 C 0.5347(6) 0.2175(5) 0.8635(5) 0.0621(18) Uani 1 1 d . . . . .
C51 C 0.2299(8) 0.3760(7) 0.5520(5) 0.085(3) Uani 1 1 d . . . . .
H51A H 0.1669 0.3363 0.5153 0.127 Uiso 1 1 calc GR . . . .
H51B H 0.2209 0.4186 0.5982 0.127 Uiso 1 1 calc GR . . . .
H51C H 0.2759 0.3418 0.5702 0.127 Uiso 1 1 calc GR . . . .
C52 C 0.5890(6) 0.1711(5) 0.8204(5) 0.0657(19) Uani 1 1 d . . . . .
H52 H 0.6523 0.1981 0.8268 0.079 Uiso 1 1 calc R . . . .
C53 C 0.4527(5) 0.1233(5) 1.0989(4) 0.0560(16) Uani 1 1 d . . . . .
C54 C 0.0991(6) 0.2077(5) 0.3188(6) 0.069(2) Uani 1 1 d . . . . .
H54 H 0.1184 0.1544 0.3181 0.083 Uiso 1 1 calc R . . . .
F15 F 0.6896(6) 0.0261(7) 0.7714(6) 0.175(4) Uani 1 1 d . . . . .
C55 C 0.5360(5) 0.4581(5) 0.1779(5) 0.0643(19) Uani 1 1 d . . . . .
H55A H 0.5144 0.4836 0.1377 0.096 Uiso 1 1 calc GR . . . .
H55B H 0.5270 0.3944 0.1512 0.096 Uiso 1 1 calc GR . . . .
H55C H 0.6053 0.4841 0.2103 0.096 Uiso 1 1 calc GR . . . .
C56 C 0.5456(5) 0.0837(5) 0.7678(5) 0.0573(17) Uani 1 1 d . . . . .
C57 C -0.0851(5) 0.5233(6) 0.0880(4) 0.064(2) Uani 1 1 d . . . . .
H57 H -0.1526 0.5243 0.0733 0.077 Uiso 1 1 calc R . . . .
C58 C 0.2399(6) 0.7357(6) 0.3209(5) 0.068(2) Uani 1 1 d . . . . .
H58A H 0.2601 0.7829 0.3051 0.102 Uiso 1 1 calc GR . . . .
H58B H 0.1895 0.7499 0.3437 0.102 Uiso 1 1 calc GR . . . .
H58C H 0.2137 0.6803 0.2739 0.102 Uiso 1 1 calc GR . . . .
C59 C 0.1585(6) 0.2703(5) 0.3059(5) 0.0642(19) Uani 1 1 d . . . . .
F16 F 0.0775(6) -0.1534(7) 0.8922(6) 0.184(5) Uani 1 1 d . . . . .
C60 C 0.2720(6) 0.3966(8) 0.0399(4) 0.072(3) Uani 1 1 d . U . . .
H60 H 0.3169 0.4423 0.0408 0.087 Uiso 0.65 1 calc R . P E 1
C61 C 0.3716(6) 0.8132(5) 0.4610(5) 0.0612(17) Uani 1 1 d . . . . .
H61A H 0.4273 0.8054 0.5003 0.092 Uiso 1 1 calc GR . . . .
H61B H 0.3209 0.8270 0.4836 0.092 Uiso 1 1 calc GR . . . .
H61C H 0.3932 0.8615 0.4470 0.092 Uiso 1 1 calc GR . . . .
F17 F -0.1126(6) -0.0044(7) 0.6746(9) 0.155(5) Uani 0.75 1 d . U P C 2
F18 F -0.0190(19) -0.200(6) 0.482(2) 0.16(3) Uani 0.43(6) 1 d . . P F 2
F19 F 0.6597(8) 0.3488(5) 0.9189(6) 0.194(5) Uani 1 1 d . . . . .
C62 C 0.0024(5) 0.4515(5) 0.3179(5) 0.0582(17) Uani 1 1 d . . . . .
H62 H 0.0214 0.4678 0.2775 0.070 Uiso 1 1 calc R . . . .
B1 B 0.2837(4) 0.0396(4) 0.7900(4) 0.0346(12) Uani 1 1 d . . . . .
F20 F 0.1620(7) -0.1395(6) 1.0057(4) 0.184(5) Uani 1 1 d . . . . .
C63 C 0.6026(6) 0.0308(6) 0.7207(7) 0.077(3) Uani 1 1 d . . . . .
C64 C 0.1409(7) 0.2590(5) 0.0373(5) 0.077(3) Uani 1 1 d . U . . .
H64 H 0.0978 0.2120 0.0365 0.092 Uiso 0.35 1 calc R . P D 2
F21 F 0.6265(8) 0.0613(6) 0.6758(7) 0.193(5) Uani 1 1 d . . . . .
C65 C 0.2593(8) 0.3105(9) -0.0114(5) 0.104(4) Uani 1 1 d . U . . .
H65 H 0.2952 0.2983 -0.0461 0.125 Uiso 1 1 calc R . . . .
C66 C 0.0702(8) -0.1511(8) 0.4888(5) 0.086(3) Uani 1 1 d . . . . .
C67 C 0.1964(10) 0.2425(8) -0.0136(5) 0.111(5) Uani 1 1 d . U . . .
H67 H 0.1897 0.1842 -0.0491 0.133 Uiso 1 1 calc R . . . .
F22 F 0.5196(8) 0.3668(4) 0.9103(6) 0.176(4) Uani 1 1 d . . . . .
C68 C 0.1670(8) -0.1423(6) 0.9394(5) 0.079(3) Uani 1 1 d . . . . .
C69 C -0.1102(6) 0.4410(7) 0.2937(8) 0.092(3) Uani 1 1 d . . . . .
H69A H -0.1431 0.3868 0.2462 0.138 Uiso 1 1 calc GR . . . .
H69B H -0.1291 0.4915 0.2817 0.138 Uiso 1 1 calc GR . . . .
H69C H -0.1295 0.4381 0.3378 0.138 Uiso 1 1 calc GR . . . .
C70 C 0.0566(7) 0.5262(5) 0.3995(6) 0.080(2) Uani 1 1 d . . . . .
H70A H 0.0421 0.5109 0.4409 0.119 Uiso 1 1 calc GR . . . .
H70B H 0.0354 0.5804 0.3991 0.119 Uiso 1 1 calc GR . . . .
H70C H 0.1272 0.5350 0.4108 0.119 Uiso 1 1 calc GR . . . .
F23 F 0.063(5) -0.0809(13) 0.478(2) 0.18(2) Uani 0.49(5) 1 d . U P F 2
C71 C 0.2544(8) 0.2523(6) 0.2923(10) 0.119(5) Uani 1 1 d . . . . .
H71 H 0.2896 0.3070 0.2925 0.143 Uiso 1 1 calc R . . . .
O2A O 0.3245(12) 0.4418(10) 0.0378(8) 0.055(3) Uani 0.35 1 d . . P G 2
O1A O -0.1118(8) 0.4098(9) 0.1231(8) 0.051(3) Uani 0.35 1 d . . P H 2
C72 C 0.5813(8) 0.3111(6) 0.9238(7) 0.090(3) Uani 1 1 d . . . . .
C73 C -0.0724(7) 0.0786(8) 0.7530(11) 0.130(6) Uani 1 1 d . . . . .
F24 F 0.1841(11) -0.2167(5) 0.9054(10) 0.240(7) Uani 1 1 d . . . . .
Cl2 Cl 0.3424(10) 1.0322(6) 0.5631(6) 0.101(3) Uani 0.25 1 d . U P . .
C74 C 0.1083(9) 0.7246(7) 0.0905(8) 0.073(4) Uani 0.65 1 d . . P . .
H74A H 0.0827 0.7045 0.0321 0.109 Uiso 0.65 1 calc GR . P A .
H74B H 0.1619 0.7764 0.1132 0.109 Uiso 0.65 1 calc GR . P A .
H74C H 0.0561 0.7400 0.1109 0.109 Uiso 0.65 1 calc GR . P A .
C75 C 0.3246(8) 0.2292(8) 0.3614(8) 0.141(6) Uani 1 1 d . . . . .
H75A H 0.3265 0.2696 0.4133 0.211 Uiso 1 1 calc GR . . . .
H75B H 0.3906 0.2352 0.3596 0.211 Uiso 1 1 calc GR . . . .
H75C H 0.3000 0.1686 0.3537 0.211 Uiso 1 1 calc GR . . . .
C76 C 0.2341(11) 0.1797(12) 0.2129(8) 0.153(7) Uani 1 1 d . . . . .
H76A H 0.2004 0.1249 0.2114 0.230 Uiso 1 1 calc GR . . . .
H76B H 0.2960 0.1717 0.2051 0.230 Uiso 1 1 calc GR . . . .
H76C H 0.1928 0.1949 0.1702 0.230 Uiso 1 1 calc GR . . . .
C77 C 0.0847(12) 0.1061(8) -0.0115(10) 0.092(5) Uani 0.65 1 d . . P D 1
H77A H 0.0565 0.0952 -0.0685 0.138 Uiso 0.65 1 calc GR . P D 1
H77B H 0.0459 0.0647 0.0004 0.138 Uiso 0.65 1 calc GR . P D 1
H77C H 0.1521 0.0981 0.0017 0.138 Uiso 0.65 1 calc GR . P D 1
C78 C 0.3817(16) 0.4175(16) -0.0156(13) 0.064(5) Uani 0.35 1 d . . P G 2
H78A H 0.3369 0.3917 -0.0714 0.096 Uiso 0.35 1 calc GR . P G 2
H78B H 0.4188 0.3747 -0.0035 0.096 Uiso 0.35 1 calc GR . P G 2
H78C H 0.4270 0.4702 -0.0070 0.096 Uiso 0.35 1 calc GR . P G 2
C79 C -0.2143(14) 0.4172(18) 0.1006(17) 0.075(7) Uani 0.35 1 d . . P H 2
H79A H -0.2431 0.3997 0.0426 0.112 Uiso 0.35 1 calc GR . P H 2
H79B H -0.2177 0.4782 0.1273 0.112 Uiso 0.35 1 calc GR . P H 2
H79C H -0.2505 0.3787 0.1169 0.112 Uiso 0.35 1 calc GR . P H 2
Cl1 Cl 0.2096(11) 1.1227(10) 0.4978(12) 0.145(6) Uani 0.25 1 d . U P . .
C80 C 0.287(5) 1.066(6) 0.474(4) 0.25(6) Uani 0.25 1 d . . P . .
H80A H 0.3385 1.1024 0.4674 0.299 Uiso 0.25 1 calc R . P . .
H80B H 0.2540 1.0138 0.4243 0.299 Uiso 0.25 1 calc R . P . .
F25 F -0.103(2) 0.1622(13) 0.814(3) 0.111(13) Uani 0.32(2) 1 d . . P C 1
F26 F -0.139(2) 0.074(3) 0.710(3) 0.155(5) Uani 0.25 1 d . U P C 1
F27 F -0.004(2) -0.123(3) 0.4966(8) 0.123(14) Uani 0.57(6) 1 d . . P F 1
F28 F 0.1162(16) -0.108(3) 0.4532(13) 0.125(10) Uani 0.51(5) 1 d . U P F 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 N2 2.141(4) . ?
Pd1 N1 2.058(4) . ?
Pd1 N3 2.002(5) . ?
Pd1 C11 2.037(6) . ?
F1 C48 1.322(8) . ?
F2 C48 1.344(7) . ?
N2 C1 1.271(7) . ?
N2 C6 1.436(6) . ?
F3 C49 1.318(8) . ?
N1 C3 1.297(7) . ?
N1 C16 1.431(7) . ?
F4 C53 1.319(8) . ?
F5 C53 1.321(8) . ?
F6 C48 1.346(8) . ?
C1 C3 1.491(7) . ?
C1 C7 1.515(8) . ?
N3 C43 1.121(8) . ?
F7 C53 1.336(8) . ?
F8 C49 1.326(8) . ?
F9 C49 1.339(8) . ?
C2 C5 1.395(7) . ?
C2 C18 1.400(8) . ?
C2 B1 1.647(7) . ?
C3 C10 1.506(7) . ?
C4 H4 0.9300 . ?
C4 C14 1.395(8) . ?
C4 C15 1.389(8) . ?
C5 H5 0.9300 . ?
C5 C23 1.400(7) . ?
C6 C47 1.410(8) . ?
C6 C59 1.389(8) . ?
C7 H7 0.9800 . ?
C7 C13 1.530(7) . ?
C7 C17 1.525(9) . ?
C8 C30 1.409(9) . ?
C8 C33 1.413(8) . ?
C8 B1 1.634(8) . ?
C9 H9 0.9300 . ?
C9 C22 1.390(8) . ?
C9 C28 1.405(7) . ?
C10 H10 0.9800 . ?
C10 C12 1.542(7) . ?
C10 C32 1.510(8) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 C13 1.381(8) . ?
C12 C37 1.394(7) . ?
C13 C40 1.389(8) . ?
C14 C19 1.402(8) . ?
C14 B1 1.663(8) . ?
C15 C41 1.376(9) . ?
C15 C53 1.504(9) . ?
C16 C24 1.414(7) . ?
C16 C31 1.409(7) . ?
C17 C32 1.393(9) . ?
C17 C64 1.393(9) . ?
C18 H18 0.9300 . ?
C18 C34 1.385(7) . ?
F10 C63 1.296(11) . ?
C19 H19 0.9300 . ?
C19 C38 1.394(8) . ?
C20 H20 0.9800 . ?
C20 C24 1.525(8) . ?
C20 C44 1.534(8) . ?
C20 C55 1.543(8) . ?
C21 H21 0.9800 . ?
C21 C31 1.525(8) . ?
C21 C58 1.515(9) . ?
C21 C61 1.539(9) . ?
C22 C42 1.381(9) . ?
C22 C49 1.507(8) . ?
O1 C37 1.268(9) . ?
O1 C74 1.435(10) . ?
C23 C27 1.359(8) . ?
C23 C48 1.494(8) . ?
C24 C25 1.401(8) . ?
C25 H25 0.9300 . ?
C25 C35 1.357(10) . ?
F11 C73 1.239(13) . ?
C26 H26 0.9300 . ?
C26 C36 1.367(10) . ?
C26 C47 1.394(8) . ?
C27 H27 0.9300 . ?
C27 C34 1.385(8) . ?
C28 C39 1.379(8) . ?
C28 B1 1.638(8) . ?
C29 H29 0.9300 . ?
C29 C31 1.412(8) . ?
C29 C35 1.357(10) . ?
C30 H30 0.9300 . ?
C30 C50 1.371(10) . ?
C32 C60 1.384(9) . ?
C33 H33 0.9300 . ?
C33 C56 1.386(9) . ?
C34 C73 1.494(11) . ?
C35 H35 0.9300 . ?
C36 H36 0.9300 . ?
C36 C54 1.363(11) . ?
C37 H37 0.9300 . ?
C37 C46 1.395(10) . ?
F12 C66 1.281(11) . ?
C38 C41 1.380(9) . ?
C38 C68 1.506(10) . ?
C39 H39 0.9300 . ?
C39 C45 1.391(9) . ?
C40 H40 0.9300 . ?
C40 C57 1.385(10) . ?
C40 O1A 1.216(14) . ?
C41 H41 0.9300 . ?
C42 H42 0.9300 . ?
C42 C45 1.380(9) . ?
C43 C51 1.468(9) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C66 1.517(10) . ?
F13 C73 1.292(10) . ?
C46 H46 0.9300 . ?
C46 C57 1.363(11) . ?
C47 C62 1.543(9) . ?
O2 C64 1.231(12) . ?
O2 C77 1.442(13) . ?
F14 C72 1.277(12) . ?
C50 C52 1.383(11) . ?
C50 C72 1.489(11) . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52 0.9300 . ?
C52 C56 1.373(11) . ?
C54 H54 0.9300 . ?
C54 C59 1.397(10) . ?
F15 C63 1.347(12) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 C63 1.500(10) . ?
C57 H57 0.9300 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 C71 1.519(12) . ?
F16 C68 1.277(12) . ?
C60 H60 0.9300 . ?
C60 C65 1.358(14) . ?
C60 O2A 1.024(17) . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
F17 C73 1.52(2) . ?
F18 C66 1.39(3) . ?
F19 C72 1.278(11) . ?
C62 H62 0.9800 . ?
C62 C69 1.524(10) . ?
C62 C70 1.500(11) . ?
F20 C68 1.248(10) . ?
C63 F21 1.221(10) . ?
C64 H64 0.9300 . ?
C64 C67 1.397(16) . ?
C65 H65 0.9300 . ?
C65 C67 1.343(18) . ?
C66 F23 1.23(2) . ?
C66 F27 1.239(18) . ?
C66 F28 1.36(2) . ?
C67 H67 0.9300 . ?
F22 C72 1.356(14) . ?
C68 F24 1.247(13) . ?
C69 H69A 0.9600 . ?
C69 H69B 0.9600 . ?
C69 H69C 0.9600 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 H71 0.9800 . ?
C71 C75 1.557(18) . ?
C71 C76 1.471(18) . ?
O2A C78 1.46(2) . ?
O1A C79 1.44(2) . ?
C73 F25 1.64(3) . ?
C73 F26 1.03(4) . ?
Cl2 C80 1.89(10) . ?
C74 H74A 0.9600 . ?
C74 H74B 0.9600 . ?
C74 H74C 0.9600 . ?
C75 H75A 0.9600 . ?
C75 H75B 0.9600 . ?
C75 H75C 0.9600 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C79 H79A 0.9600 . ?
C79 H79B 0.9600 . ?
C79 H79C 0.9600 . ?
Cl1 C80 1.58(6) . ?
C80 H80A 0.9700 . ?
C80 H80B 0.9700 . ?

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 78.83(17) . . ?
N3 Pd1 N2 94.52(19) . . ?
N3 Pd1 N1 173.3(2) . . ?
N3 Pd1 C11 90.1(2) . . ?
C11 Pd1 N2 175.4(2) . . ?
C11 Pd1 N1 96.6(2) . . ?
C1 N2 Pd1 112.4(4) . . ?
C1 N2 C6 123.1(5) . . ?
C6 N2 Pd1 124.5(3) . . ?
C3 N1 Pd1 114.1(3) . . ?
C3 N1 C16 120.9(4) . . ?
C16 N1 Pd1 124.9(3) . . ?
N2 C1 C3 117.3(5) . . ?
N2 C1 C7 130.7(5) . . ?
C3 C1 C7 112.0(4) . . ?
C43 N3 Pd1 164.8(5) . . ?
C5 C2 C18 115.3(5) . . ?
C5 C2 B1 125.1(5) . . ?
C18 C2 B1 119.3(5) . . ?
N1 C3 C1 117.2(4) . . ?
N1 C3 C10 130.3(5) . . ?
C1 C3 C10 112.4(4) . . ?
C14 C4 H4 118.9 . . ?
C15 C4 H4 118.9 . . ?
C15 C4 C14 122.2(5) . . ?
C2 C5 H5 119.0 . . ?
C2 C5 C23 121.9(5) . . ?
C23 C5 H5 119.0 . . ?
C47 C6 N2 120.1(5) . . ?
C59 C6 N2 117.7(5) . . ?
C59 C6 C47 121.7(5) . . ?
C1 C7 H7 113.6 . . ?
C1 C7 C13 103.5(4) . . ?
C1 C7 C17 105.1(5) . . ?
C13 C7 H7 113.6 . . ?
C17 C7 H7 113.6 . . ?
C17 C7 C13 106.6(4) . . ?
C30 C8 C33 114.4(5) . . ?
C30 C8 B1 123.5(5) . . ?
C33 C8 B1 122.0(5) . . ?
C22 C9 H9 119.4 . . ?
C22 C9 C28 121.2(5) . . ?
C28 C9 H9 119.4 . . ?
C3 C10 H10 113.5 . . ?
C3 C10 C12 104.4(4) . . ?
C3 C10 C32 105.1(4) . . ?
C12 C10 H10 113.5 . . ?
C32 C10 H10 113.5 . . ?
C32 C10 C12 106.1(4) . . ?
Pd1 C11 H11A 109.5 . . ?
Pd1 C11 H11B 109.5 . . ?
Pd1 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C10 114.0(4) . . ?
C13 C12 C37 120.3(5) . . ?
C37 C12 C10 125.6(5) . . ?
C12 C13 C7 114.2(4) . . ?
C12 C13 C40 121.3(5) . . ?
C40 C13 C7 124.4(6) . . ?
C4 C14 C19 115.7(5) . . ?
C4 C14 B1 122.6(5) . . ?
C19 C14 B1 121.8(5) . . ?
C4 C15 C53 117.3(6) . . ?
C41 C15 C4 121.7(6) . . ?
C41 C15 C53 120.9(5) . . ?
C24 C16 N1 119.3(5) . . ?
C31 C16 N1 118.7(4) . . ?
C31 C16 C24 121.9(5) . . ?
C32 C17 C7 114.1(5) . . ?
C64 C17 C7 126.4(7) . . ?
C64 C17 C32 119.6(7) . . ?
C2 C18 H18 118.8 . . ?
C34 C18 C2 122.4(5) . . ?
C34 C18 H18 118.8 . . ?
C14 C19 H19 119.3 . . ?
C38 C19 C14 121.4(6) . . ?
C38 C19 H19 119.3 . . ?
C24 C20 H20 107.2 . . ?
C24 C20 C44 111.7(5) . . ?
C24 C20 C55 113.3(5) . . ?
C44 C20 H20 107.2 . . ?
C44 C20 C55 109.8(5) . . ?
C55 C20 H20 107.2 . . ?
C31 C21 H21 107.7 . . ?
C31 C21 C61 112.1(5) . . ?
C58 C21 H21 107.7 . . ?
C58 C21 C31 110.6(5) . . ?
C58 C21 C61 110.8(5) . . ?
C61 C21 H21 107.7 . . ?
C9 C22 C49 118.5(5) . . ?
C42 C22 C9 121.4(6) . . ?
C42 C22 C49 120.1(6) . . ?
C37 O1 C74 118.6(7) . . ?
C5 C23 C48 118.0(5) . . ?
C27 C23 C5 121.4(5) . . ?
C27 C23 C48 120.6(5) . . ?
C16 C24 C20 121.2(5) . . ?
C25 C24 C16 117.1(5) . . ?
C25 C24 C20 121.7(5) . . ?
C24 C25 H25 119.7 . . ?
C35 C25 C24 120.5(6) . . ?
C35 C25 H25 119.7 . . ?
C36 C26 H26 119.6 . . ?
C36 C26 C47 120.8(6) . . ?
C47 C26 H26 119.6 . . ?
C23 C27 H27 121.0 . . ?
C23 C27 C34 118.0(5) . . ?
C34 C27 H27 121.0 . . ?
C9 C28 B1 120.0(5) . . ?
C39 C28 C9 116.4(5) . . ?
C39 C28 B1 123.4(5) . . ?
C31 C29 H29 120.3 . . ?
C35 C29 H29 120.3 . . ?
C35 C29 C31 119.4(6) . . ?
C8 C30 H30 118.5 . . ?
C50 C30 C8 122.9(6) . . ?
C50 C30 H30 118.5 . . ?
C16 C31 C21 120.3(5) . . ?
C16 C31 C29 117.8(5) . . ?
C29 C31 C21 121.8(5) . . ?
C17 C32 C10 114.2(5) . . ?
C60 C32 C10 126.2(7) . . ?
C60 C32 C17 119.7(7) . . ?
C8 C33 H33 119.0 . . ?
C56 C33 C8 121.9(6) . . ?
C56 C33 H33 119.0 . . ?
C18 C34 C27 121.0(6) . . ?
C18 C34 C73 119.1(6) . . ?
C27 C34 C73 119.9(5) . . ?
C25 C35 C29 123.3(6) . . ?
C25 C35 H35 118.3 . . ?
C29 C35 H35 118.3 . . ?
C26 C36 H36 119.7 . . ?
C54 C36 C26 120.7(6) . . ?
C54 C36 H36 119.7 . . ?
C12 C37 H37 121.1 . . ?
C12 C37 C46 117.8(6) . . ?
O1 C37 C12 119.6(6) . . ?
O1 C37 C46 122.5(6) . . ?
C46 C37 H37 121.1 . . ?
C19 C38 C68 119.2(6) . . ?
C41 C38 C19 122.0(6) . . ?
C41 C38 C68 118.8(6) . . ?
C28 C39 H39 118.9 . . ?
C28 C39 C45 122.2(5) . . ?
C45 C39 H39 118.9 . . ?
C13 C40 H40 121.0 . . ?
C57 C40 C13 118.0(7) . . ?
C57 C40 H40 121.0 . . ?
O1A C40 C13 125.0(8) . . ?
O1A C40 C57 114.8(8) . . ?
C15 C41 C38 117.0(5) . . ?
C15 C41 H41 121.5 . . ?
C38 C41 H41 121.5 . . ?
C22 C42 H42 121.1 . . ?
C45 C42 C22 117.8(6) . . ?
C45 C42 H42 121.1 . . ?
N3 C43 C51 179.3(8) . . ?
C20 C44 H44A 109.5 . . ?
C20 C44 H44B 109.5 . . ?
C20 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C39 C45 C66 118.5(6) . . ?
C42 C45 C39 120.9(6) . . ?
C42 C45 C66 120.6(7) . . ?
C37 C46 H46 119.3 . . ?
C57 C46 C37 121.5(6) . . ?
C57 C46 H46 119.3 . . ?
C6 C47 C62 120.8(5) . . ?
C26 C47 C6 117.7(6) . . ?
C26 C47 C62 121.4(6) . . ?
C64 O2 C77 118.4(10) . . ?
F1 C48 F2 106.8(5) . . ?
F1 C48 F6 105.5(6) . . ?
F1 C48 C23 112.3(5) . . ?
F2 C48 F6 106.1(5) . . ?
F2 C48 C23 113.2(5) . . ?
F6 C48 C23 112.4(5) . . ?
F3 C49 F8 106.1(6) . . ?
F3 C49 F9 105.1(6) . . ?
F3 C49 C22 113.1(5) . . ?
F8 C49 F9 107.6(6) . . ?
F8 C49 C22 113.0(6) . . ?
F9 C49 C22 111.4(6) . . ?
C30 C50 C52 121.4(7) . . ?
C30 C50 C72 119.8(8) . . ?
C52 C50 C72 118.8(7) . . ?
C43 C51 H51A 109.5 . . ?
C43 C51 H51B 109.5 . . ?
C43 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52 121.3 . . ?
C56 C52 C50 117.4(7) . . ?
C56 C52 H52 121.3 . . ?
F4 C53 F5 106.2(7) . . ?
F4 C53 F7 105.1(6) . . ?
F4 C53 C15 112.5(5) . . ?
F5 C53 F7 105.9(6) . . ?
F5 C53 C15 113.2(6) . . ?
F7 C53 C15 113.2(6) . . ?
C36 C54 H54 119.3 . . ?
C36 C54 C59 121.5(6) . . ?
C59 C54 H54 119.3 . . ?
C20 C55 H55A 109.5 . . ?
C20 C55 H55B 109.5 . . ?
C20 C55 H55C 109.5 . . ?
H55A C55 H55B 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C33 C56 C63 119.1(7) . . ?
C52 C56 C33 121.9(6) . . ?
C52 C56 C63 119.0(7) . . ?
C40 C57 H57 119.5 . . ?
C46 C57 C40 121.1(6) . . ?
C46 C57 H57 119.5 . . ?
C21 C58 H58A 109.5 . . ?
C21 C58 H58B 109.5 . . ?
C21 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C6 C59 C54 117.5(6) . . ?
C6 C59 C71 122.1(6) . . ?
C54 C59 C71 120.4(6) . . ?
C32 C60 H60 120.1 . . ?
C65 C60 C32 119.7(11) . . ?
C65 C60 H60 120.1 . . ?
O2A C60 C32 125.8(12) . . ?
O2A C60 C65 114.5(11) . . ?
C21 C61 H61A 109.5 . . ?
C21 C61 H61B 109.5 . . ?
C21 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C66 F18 F12 47.4(14) . . ?
C47 C62 H62 107.4 . . ?
C69 C62 C47 112.7(6) . . ?
C69 C62 H62 107.4 . . ?
C70 C62 C47 110.4(6) . . ?
C70 C62 H62 107.4 . . ?
C70 C62 C69 111.3(7) . . ?
C2 B1 C14 108.2(4) . . ?
C8 B1 C2 111.9(4) . . ?
C8 B1 C14 109.0(4) . . ?
C8 B1 C28 109.6(4) . . ?
C28 B1 C2 108.2(4) . . ?
C28 B1 C14 110.0(4) . . ?
F10 C63 F15 98.8(8) . . ?
F10 C63 C56 115.0(6) . . ?
F15 C63 C56 111.0(9) . . ?
F21 C63 F10 110.2(11) . . ?
F21 C63 F15 104.4(8) . . ?
F21 C63 C56 115.7(7) . . ?
C17 C64 H64 120.6 . . ?
C17 C64 C67 118.8(10) . . ?
O2 C64 C17 120.6(9) . . ?
O2 C64 C67 120.5(9) . . ?
C67 C64 H64 120.6 . . ?
C60 C65 H65 119.0 . . ?
C67 C65 C60 121.9(10) . . ?
C67 C65 H65 119.0 . . ?
F12 C66 C45 113.0(8) . . ?
F12 C66 F18 80(3) . . ?
F12 C66 F28 86.0(18) . . ?
F18 C66 C45 106.4(14) . . ?
F23 C66 F12 119(2) . . ?
F23 C66 C45 117.6(12) . . ?
F23 C66 F18 114(5) . . ?
F27 C66 F12 119.2(17) . . ?
F27 C66 C45 114.6(9) . . ?
F27 C66 F28 112(3) . . ?
F28 C66 C45 108.2(11) . . ?
C64 C67 H67 119.9 . . ?
C65 C67 C64 120.3(8) . . ?
C65 C67 H67 119.9 . . ?
F16 C68 C38 113.6(7) . . ?
F20 C68 C38 115.9(7) . . ?
F20 C68 F16 106.0(10) . . ?
F24 C68 C38 113.0(9) . . ?
F24 C68 F16 99.6(11) . . ?
F24 C68 F20 107.2(10) . . ?
C62 C69 H69A 109.5 . . ?
C62 C69 H69B 109.5 . . ?
C62 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C62 C70 H70A 109.5 . . ?
C62 C70 H70B 109.5 . . ?
C62 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C59 C71 H71 107.9 . . ?
C59 C71 C75 112.1(10) . . ?
C75 C71 H71 107.9 . . ?
C76 C71 C59 111.5(11) . . ?
C76 C71 H71 107.9 . . ?
C76 C71 C75 109.5(7) . . ?
C60 O2A C78 123.7(16) . . ?
C40 O1A C79 119.9(14) . . ?
F14 C72 C50 114.4(8) . . ?
F14 C72 F19 112.5(10) . . ?
F14 C72 F22 100.4(10) . . ?
F19 C72 C50 115.9(9) . . ?
F19 C72 F22 101.1(10) . . ?
F22 C72 C50 110.4(9) . . ?
F11 C73 C34 116.2(9) . . ?
F11 C73 F13 121.7(11) . . ?
F11 C73 F17 98.8(9) . . ?
F11 C73 F25 84.7(15) . . ?
C34 C73 F17 105.8(11) . . ?
C34 C73 F25 104.2(11) . . ?
F13 C73 C34 114.3(7) . . ?
F13 C73 F17 93.9(14) . . ?
F26 C73 F11 116(2) . . ?
F26 C73 C34 127(3) . . ?
F26 C73 F25 85(3) . . ?
O1 C74 H74A 109.5 . . ?
O1 C74 H74B 109.5 . . ?
O1 C74 H74C 109.5 . . ?
H74A C74 H74B 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C71 C75 H75A 109.5 . . ?
C71 C75 H75B 109.5 . . ?
C71 C75 H75C 109.5 . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
C71 C76 H76A 109.5 . . ?
C71 C76 H76B 109.5 . . ?
C71 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
O2 C77 H77A 109.5 . . ?
O2 C77 H77B 109.5 . . ?
O2 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
O2A C78 H78A 109.5 . . ?
O2A C78 H78B 109.5 . . ?
O2A C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
O1A C79 H79A 109.5 . . ?
O1A C79 H79B 109.5 . . ?
O1A C79 H79C 109.5 . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
Cl2 C80 H80A 110.8 . . ?
Cl2 C80 H80B 110.8 . . ?
Cl1 C80 Cl2 105(4) . . ?
Cl1 C80 H80A 110.8 . . ?
Cl1 C80 H80B 110.8 . . ?
H80A C80 H80B 108.8 . . ?
C66 F28 F12 45.1(11) . . ?

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 N2 C1 C3 0.4(5) . . . . ?
Pd1 N2 C1 C7 177.9(4) . . . . ?
Pd1 N2 C6 C47 97.9(6) . . . . ?
Pd1 N2 C6 C59 -74.7(7) . . . . ?
Pd1 N1 C3 C1 -4.3(5) . . . . ?
Pd1 N1 C3 C10 178.2(4) . . . . ?
Pd1 N1 C16 C24 101.2(5) . . . . ?
Pd1 N1 C16 C31 -73.4(5) . . . . ?
N2 C1 C3 N1 2.6(7) . . . . ?
N2 C1 C3 C10 -179.5(4) . . . . ?
N2 C1 C7 C13 124.3(6) . . . . ?
N2 C1 C7 C17 -124.0(6) . . . . ?
N2 C6 C47 C26 -174.1(6) . . . . ?
N2 C6 C47 C62 4.9(9) . . . . ?
N2 C6 C59 C54 175.2(7) . . . . ?
N2 C6 C59 C71 -6.9(13) . . . . ?
N1 C3 C10 C12 -128.2(5) . . . . ?
N1 C3 C10 C32 120.3(6) . . . . ?
N1 C16 C24 C20 -0.6(7) . . . . ?
N1 C16 C24 C25 -177.2(5) . . . . ?
N1 C16 C31 C21 -3.2(7) . . . . ?
N1 C16 C31 C29 177.7(5) . . . . ?
C1 N2 C6 C47 -83.0(7) . . . . ?
C1 N2 C6 C59 104.5(7) . . . . ?
C1 C3 C10 C12 54.2(5) . . . . ?
C1 C3 C10 C32 -57.3(5) . . . . ?
C1 C7 C13 C12 57.6(6) . . . . ?
C1 C7 C13 C40 -124.5(6) . . . . ?
C1 C7 C17 C32 -57.3(6) . . . . ?
C1 C7 C17 C64 123.5(6) . . . . ?
C2 C5 C23 C27 -2.0(9) . . . . ?
C2 C5 C23 C48 178.1(5) . . . . ?
C2 C18 C34 C27 -1.1(11) . . . . ?
C2 C18 C34 C73 176.5(10) . . . . ?
C3 N1 C16 C24 -78.8(6) . . . . ?
C3 N1 C16 C31 106.5(6) . . . . ?
C3 C1 C7 C13 -58.2(5) . . . . ?
C3 C1 C7 C17 53.5(5) . . . . ?
C3 C10 C12 C13 -57.1(6) . . . . ?
C3 C10 C12 C37 127.0(5) . . . . ?
C3 C10 C32 C17 55.8(6) . . . . ?
C3 C10 C32 C60 -124.0(6) . . . . ?
C4 C14 C19 C38 0.7(8) . . . . ?
C4 C14 B1 C2 -93.7(6) . . . . ?
C4 C14 B1 C8 28.1(6) . . . . ?
C4 C14 B1 C28 148.3(5) . . . . ?
C4 C15 C41 C38 -1.3(9) . . . . ?
C4 C15 C53 F4 67.8(8) . . . . ?
C4 C15 C53 F5 -52.6(8) . . . . ?
C4 C15 C53 F7 -173.2(6) . . . . ?
C5 C2 C18 C34 -0.6(9) . . . . ?
C5 C2 B1 C8 10.5(7) . . . . ?
C5 C2 B1 C14 130.5(5) . . . . ?
C5 C2 B1 C28 -110.3(6) . . . . ?
C5 C23 C27 C34 0.3(9) . . . . ?
C5 C23 C48 F1 60.4(7) . . . . ?
C5 C23 C48 F2 -178.5(5) . . . . ?
C5 C23 C48 F6 -58.3(7) . . . . ?
C6 N2 C1 C3 -178.8(4) . . . . ?
C6 N2 C1 C7 -1.3(8) . . . . ?
C6 C47 C62 C69 153.1(7) . . . . ?
C6 C47 C62 C70 -81.7(8) . . . . ?
C6 C59 C71 C75 128.8(9) . . . . ?
C6 C59 C71 C76 -108.0(10) . . . . ?
C7 C1 C3 N1 -175.3(4) . . . . ?
C7 C1 C3 C10 2.6(6) . . . . ?
C7 C13 C40 C57 -176.7(6) . . . . ?
C7 C13 C40 O1A 21.2(13) . . . . ?
C7 C17 C32 C10 1.8(7) . . . . ?
C7 C17 C32 C60 -178.4(5) . . . . ?
C7 C17 C64 O2 -2.4(10) . . . . ?
C7 C17 C64 C67 177.7(6) . . . . ?
C8 C30 C50 C52 1.1(11) . . . . ?
C8 C30 C50 C72 -177.7(7) . . . . ?
C8 C33 C56 C52 -2.1(10) . . . . ?
C8 C33 C56 C63 179.1(6) . . . . ?
C9 C22 C42 C45 0.1(10) . . . . ?
C9 C22 C49 F3 40.0(8) . . . . ?
C9 C22 C49 F8 160.5(6) . . . . ?
C9 C22 C49 F9 -78.2(8) . . . . ?
C9 C28 C39 C45 0.1(9) . . . . ?
C9 C28 B1 C2 -161.3(5) . . . . ?
C9 C28 B1 C8 76.4(6) . . . . ?
C9 C28 B1 C14 -43.4(6) . . . . ?
C10 C12 C13 C7 0.2(7) . . . . ?
C10 C12 C13 C40 -177.8(5) . . . . ?
C10 C12 C37 O1 -5.7(9) . . . . ?
C10 C12 C37 C46 177.7(5) . . . . ?
C10 C32 C60 C65 -179.8(6) . . . . ?
C10 C32 C60 O2A 2.3(16) . . . . ?
C12 C10 C32 C17 -54.5(6) . . . . ?
C12 C10 C32 C60 125.7(6) . . . . ?
C12 C13 C40 C57 1.1(9) . . . . ?
C12 C13 C40 O1A -161.0(10) . . . . ?
C12 C37 C46 C57 -2.0(9) . . . . ?
C13 C7 C17 C32 52.1(6) . . . . ?
C13 C7 C17 C64 -127.0(6) . . . . ?
C13 C12 C37 O1 178.7(6) . . . . ?
C13 C12 C37 C46 2.1(8) . . . . ?
C13 C40 C57 C46 -0.9(10) . . . . ?
C13 C40 O1A C79 178.4(15) . . . . ?
C14 C4 C15 C41 1.3(8) . . . . ?
C14 C4 C15 C53 -178.6(5) . . . . ?
C14 C19 C38 C41 -0.8(9) . . . . ?
C14 C19 C38 C68 179.9(7) . . . . ?
C15 C4 C14 C19 -0.9(7) . . . . ?
C15 C4 C14 B1 178.5(5) . . . . ?
C16 N1 C3 C1 175.8(4) . . . . ?
C16 N1 C3 C10 -1.7(8) . . . . ?
C16 C24 C25 C35 0.8(9) . . . . ?
C17 C7 C13 C12 -53.0(6) . . . . ?
C17 C7 C13 C40 124.9(6) . . . . ?
C17 C32 C60 C65 0.4(9) . . . . ?
C17 C32 C60 O2A -177.5(12) . . . . ?
C17 C64 C67 C65 0.8(12) . . . . ?
C18 C2 C5 C23 2.1(8) . . . . ?
C18 C2 B1 C8 -175.5(5) . . . . ?
C18 C2 B1 C14 -55.4(7) . . . . ?
C18 C2 B1 C28 63.7(6) . . . . ?
C18 C34 C73 F11 39.0(18) . . . . ?
C18 C34 C73 F13 -171.2(14) . . . . ?
C18 C34 C73 F17 -69.4(11) . . . . ?
C18 C34 C73 F25 130.1(15) . . . . ?
C18 C34 C73 F26 -136(4) . . . . ?
C19 C14 B1 C2 85.7(6) . . . . ?
C19 C14 B1 C8 -152.5(5) . . . . ?
C19 C14 B1 C28 -32.3(6) . . . . ?
C19 C38 C41 C15 1.1(9) . . . . ?
C19 C38 C68 F16 -40.5(13) . . . . ?
C19 C38 C68 F20 -163.7(10) . . . . ?
C19 C38 C68 F24 72.1(13) . . . . ?
C20 C24 C25 C35 -175.8(6) . . . . ?
C22 C9 C28 C39 1.1(8) . . . . ?
C22 C9 C28 B1 -174.8(5) . . . . ?
C22 C42 C45 C39 1.1(10) . . . . ?
C22 C42 C45 C66 -178.2(8) . . . . ?
O1 C37 C46 C57 -178.5(7) . . . . ?
C23 C27 C34 C18 1.2(11) . . . . ?
C23 C27 C34 C73 -176.3(10) . . . . ?
C24 C16 C31 C21 -177.7(5) . . . . ?
C24 C16 C31 C29 3.2(8) . . . . ?
C24 C25 C35 C29 0.6(11) . . . . ?
C26 C36 C54 C59 2.4(14) . . . . ?
C26 C47 C62 C69 -27.9(11) . . . . ?
C26 C47 C62 C70 97.3(8) . . . . ?
C27 C23 C48 F1 -119.5(6) . . . . ?
C27 C23 C48 F2 1.5(9) . . . . ?
C27 C23 C48 F6 121.7(6) . . . . ?
C27 C34 C73 F11 -143.5(11) . . . . ?
C27 C34 C73 F13 6(2) . . . . ?
C27 C34 C73 F17 108.1(8) . . . . ?
C27 C34 C73 F25 -52.4(19) . . . . ?
C27 C34 C73 F26 42(4) . . . . ?
C28 C9 C22 C42 -1.2(9) . . . . ?
C28 C9 C22 C49 175.7(5) . . . . ?
C28 C39 C45 C42 -1.2(10) . . . . ?
C28 C39 C45 C66 178.0(7) . . . . ?
C30 C8 C33 C56 1.5(8) . . . . ?
C30 C8 B1 C2 49.1(7) . . . . ?
C30 C8 B1 C14 -70.5(6) . . . . ?
C30 C8 B1 C28 169.1(5) . . . . ?
C30 C50 C52 C56 -1.5(11) . . . . ?
C30 C50 C72 F14 60.0(13) . . . . ?
C30 C50 C72 F19 -166.5(10) . . . . ?
C30 C50 C72 F22 -52.3(12) . . . . ?
C31 C16 C24 C20 173.9(5) . . . . ?
C31 C16 C24 C25 -2.8(8) . . . . ?
C31 C29 C35 C25 -0.1(11) . . . . ?
C32 C10 C12 C13 53.6(6) . . . . ?
C32 C10 C12 C37 -122.3(6) . . . . ?
C32 C17 C64 O2 178.5(7) . . . . ?
C32 C17 C64 C67 -1.4(9) . . . . ?
C32 C60 C65 C67 -1.1(13) . . . . ?
C32 C60 O2A C78 178.2(13) . . . . ?
C33 C8 C30 C50 -1.1(9) . . . . ?
C33 C8 B1 C2 -134.3(5) . . . . ?
C33 C8 B1 C14 106.1(6) . . . . ?
C33 C8 B1 C28 -14.4(7) . . . . ?
C33 C56 C63 F10 -11.2(12) . . . . ?
C33 C56 C63 F15 -122.3(9) . . . . ?
C33 C56 C63 F21 119.0(11) . . . . ?
C35 C29 C31 C16 -1.7(9) . . . . ?
C35 C29 C31 C21 179.2(6) . . . . ?
C36 C26 C47 C6 1.1(11) . . . . ?
C36 C26 C47 C62 -177.9(7) . . . . ?
C36 C54 C59 C6 -3.1(13) . . . . ?
C36 C54 C59 C71 179.0(10) . . . . ?
C37 C12 C13 C7 176.3(5) . . . . ?
C37 C12 C13 C40 -1.7(8) . . . . ?
C37 C46 C57 C40 1.4(10) . . . . ?
F12 F18 C66 C45 -111.1(11) . . . . ?
F12 F18 C66 F23 117(3) . . . . ?
C39 C28 B1 C2 23.1(7) . . . . ?
C39 C28 B1 C8 -99.1(6) . . . . ?
C39 C28 B1 C14 141.1(5) . . . . ?
C39 C45 C66 F12 171.9(10) . . . . ?
C39 C45 C66 F18 -103(4) . . . . ?
C39 C45 C66 F23 27(5) . . . . ?
C39 C45 C66 F27 -47(3) . . . . ?
C39 C45 C66 F28 78(2) . . . . ?
C41 C15 C53 F4 -112.1(7) . . . . ?
C41 C15 C53 F5 127.5(7) . . . . ?
C41 C15 C53 F7 6.9(9) . . . . ?
C41 C38 C68 F16 140.2(9) . . . . ?
C41 C38 C68 F20 17.0(14) . . . . ?
C41 C38 C68 F24 -107.2(12) . . . . ?
C42 C22 C49 F3 -143.1(6) . . . . ?
C42 C22 C49 F8 -22.5(9) . . . . ?
C42 C22 C49 F9 98.8(8) . . . . ?
C42 C45 C66 F12 -8.8(15) . . . . ?
C42 C45 C66 F18 77(4) . . . . ?
C42 C45 C66 F23 -154(5) . . . . ?
C42 C45 C66 F27 132(3) . . . . ?
C42 C45 C66 F28 -102(2) . . . . ?
C44 C20 C24 C16 -74.4(7) . . . . ?
C44 C20 C24 C25 102.2(7) . . . . ?
C45 C66 F28 F12 112.9(10) . . . . ?
C47 C6 C59 C54 2.8(12) . . . . ?
C47 C6 C59 C71 -179.3(9) . . . . ?
C47 C26 C36 C54 -1.4(13) . . . . ?
O2 C64 C67 C65 -179.1(9) . . . . ?
C48 C23 C27 C34 -179.8(6) . . . . ?
C49 C22 C42 C45 -176.7(6) . . . . ?
C50 C52 C56 C33 2.0(11) . . . . ?
C50 C52 C56 C63 -179.2(7) . . . . ?
C52 C50 C72 F14 -118.9(10) . . . . ?
C52 C50 C72 F19 14.6(15) . . . . ?
C52 C50 C72 F22 128.8(9) . . . . ?
C52 C56 C63 F10 170.0(9) . . . . ?
C52 C56 C63 F15 59.0(10) . . . . ?
C52 C56 C63 F21 -59.8(13) . . . . ?
C53 C15 C41 C38 178.6(6) . . . . ?
C54 C59 C71 C75 -53.4(14) . . . . ?
C54 C59 C71 C76 69.8(14) . . . . ?
C55 C20 C24 C16 160.9(5) . . . . ?
C55 C20 C24 C25 -22.6(8) . . . . ?
C57 C40 O1A C79 16(2) . . . . ?
C58 C21 C31 C16 -85.6(7) . . . . ?
C58 C21 C31 C29 93.4(7) . . . . ?
C59 C6 C47 C26 -1.9(10) . . . . ?
C59 C6 C47 C62 177.1(7) . . . . ?
C60 C65 C67 C64 0.5(14) . . . . ?
C61 C21 C31 C16 150.2(5) . . . . ?
C61 C21 C31 C29 -30.8(8) . . . . ?
B1 C2 C5 C23 176.3(5) . . . . ?
B1 C2 C18 C34 -175.2(6) . . . . ?
B1 C8 C30 C50 175.8(6) . . . . ?
B1 C8 C33 C56 -175.4(5) . . . . ?
B1 C14 C19 C38 -178.8(5) . . . . ?
B1 C28 C39 C45 175.8(6) . . . . ?
C64 C17 C32 C10 -179.0(5) . . . . ?
C64 C17 C32 C60 0.8(8) . . . . ?
C65 C60 O2A C78 0(2) . . . . ?
C68 C38 C41 C15 -179.6(7) . . . . ?
O2A C60 C65 C67 177.0(12) . . . . ?
O1A C40 C57 C46 162.9(9) . . . . ?
C72 C50 C52 C56 177.3(8) . . . . ?
C74 O1 C37 C12 178.9(8) . . . . ?
C74 O1 C37 C46 -4.7(11) . . . . ?
C77 O2 C64 C17 -172.9(9) . . . . ?
C77 O2 C64 C67 7.0(13) . . . . ?
F27 C66 F28 F12 -119.9(16) . . . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.312
_oxdiff_exptl_absorpt_empirical_full_min 0.737
####################################################################### 
# 
# 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_19030706
_database_code_depnum_ccdc_archive 'CCDC 2021210'
loop_
_audit_author_name
_audit_author_address
'liu zhong'
;Zhongshan University
China
;
_audit_update_record             
;
2020-08-04 deposited with the CCDC.	2020-10-27 downloaded from the CCDC.
;
_audit_creation_date             2020-03-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C41 H45 Cl I2 N2 Pd'
_chemical_formula_sum            'C41 H45 Cl I2 N2 Pd'
_chemical_formula_weight         961.44
_chemical_melting_point          ?
_chemical_oxdiff_formula         CHNPdClI
_chemical_oxdiff_usercomment     Pd-I
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'
I I -0.4742 1.8119 '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                   10.0308(2)
_cell_length_b                   19.7307(4)
_cell_length_c                   20.2309(4)
_cell_angle_alpha                90
_cell_angle_beta                 101.055(2)
_cell_angle_gamma                90
_cell_volume                     3929.69(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    22788
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      27.3240
_cell_measurement_theta_min      3.6940
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.141
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.56481
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1896
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.045
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0520
_diffrn_reflns_av_unetI/netI     0.0354
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.927
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            68625
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.927
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.966
_diffrn_reflns_theta_min         3.181
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2913
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  48.00   1.00   37.50    --    7.28 -99.00 -30.00   68
  2  ω    -25.00  83.00   1.00   37.50    --    7.28  77.00 120.00  108
  3  ω    -17.00  82.00   1.00   37.50    --    7.28  38.00  30.00   99
  4  ω    -31.00  68.00   1.00   37.50    --   -6.11  38.00  90.00   99
  5  ω    -20.00  35.00   1.00   37.50    --   -6.11 -99.00-180.00   55
  6  ω    -67.00  32.00   1.00   37.50    --    7.28 -38.00   0.00   99
  7  ω    -67.00  18.00   1.00   37.50    --    7.28 -38.00-150.00   85
  8  ω     11.00  72.00   1.00   37.50    --    7.28-140.00-128.00   61
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0041853000
_diffrn_orient_matrix_UB_12      -0.0354074000
_diffrn_orient_matrix_UB_13      -0.0053239000
_diffrn_orient_matrix_UB_21      -0.0121182000
_diffrn_orient_matrix_UB_22      0.0054475000
_diffrn_orient_matrix_UB_23      -0.0352970000
_diffrn_orient_matrix_UB_31      0.0709071000
_diffrn_orient_matrix_UB_32      0.0030061000
_diffrn_orient_matrix_UB_33      0.0012386000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7037
_reflns_number_total             8763
_reflns_odcompleteness_completeness 99.69
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     24.06
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         2.030
_refine_diff_density_min         -1.570
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     440
_refine_ls_number_reflns         8763
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0638
_refine_ls_R_factor_gt           0.0447
_refine_ls_restrained_S_all      1.056
_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)+(0.0370P)²+12.6467P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.1004
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq, Uanis(Cl1A) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C1A) \\sim Ueq, Uanis(Cl1) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C1) = Uanis(Cl1A)
Uanis(C1A) = Uanis(Cl1)
3. Others
 Fixed Sof: C1A(0.35) H1AA(0.35) H1AB(0.35) H1AC(0.35) Cl1A(0.35) C1(0.65)
 H1A(0.65) H1B(0.65) H1C(0.65) Cl1(0.65)
4.a Ternary CH refined with riding coordinates:
 C5(H5), C10(H10), C21(H21), C22(H22), C28(H28), C31(H31)
4.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C15(H15), C17(H17), C19(H19), C20(H20), C24(H24), C26(H26),
 C27(H27), C29(H29), C30(H30), C32(H32), C33(H33)
4.c Idealised Me refined as rotating group:
 C1A(H1AA,H1AB,H1AC), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,
 H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,
 H40B,H40C), C41(H41A,H41B,H41C), C1(H1A,H1B,H1C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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
I1 I 0.64062(3) 0.34225(2) 0.55377(2) 0.03958(10) Uani 1 1 d . . . . .
I2 I 0.01338(3) 0.54354(2) 0.30681(2) 0.04640(11) Uani 1 1 d . . . . .
Pd1 Pd 0.31975(4) 0.23893(2) 0.23031(2) 0.02941(10) Uani 1 1 d . . . . .
C1A C 0.269(4) 0.2436(15) 0.1268(15) 0.0656(8) Uani 0.35 1 d . U P A 2
H1AA H 0.3493 0.2523 0.1088 0.098 Uiso 0.35 1 calc GR . P A 2
H1AB H 0.2047 0.2795 0.1138 0.098 Uiso 0.35 1 calc GR . P A 2
H1AC H 0.2298 0.2013 0.1096 0.098 Uiso 0.35 1 calc GR . P A 2
Cl1A Cl 0.3622(7) 0.1284(3) 0.2214(3) 0.0439(11) Uani 0.35 1 d . U P A 2
N1 N 0.3749(3) 0.25362(16) 0.33526(15) 0.0191(7) Uani 1 1 d . . . . .
N2 N 0.2733(3) 0.34381(16) 0.23927(15) 0.0205(7) Uani 1 1 d . . . . .
C2 C 0.2246(4) 0.37647(19) 0.42551(17) 0.0176(7) Uani 1 1 d . . . . .
C3 C 0.4268(4) 0.44863(18) 0.37544(18) 0.0174(7) Uani 1 1 d . . . . .
C4 C 0.4638(4) 0.40055(19) 0.42692(18) 0.0175(7) Uani 1 1 d . . . . .
C5 C 0.3617(4) 0.34319(18) 0.42392(18) 0.0185(8) Uani 1 1 d . . . . .
H5 H 0.3880 0.3096 0.4597 0.022 Uiso 1 1 calc R . . . .
C6 C 0.4362(4) 0.20450(18) 0.38504(18) 0.0192(8) Uani 1 1 d . . . . .
C7 C 0.3489(4) 0.31331(19) 0.35382(18) 0.0172(7) Uani 1 1 d . . . . .
C8 C 0.1882(4) 0.42675(19) 0.37624(18) 0.0186(8) Uani 1 1 d . . . . .
C9 C 0.5815(4) 0.4111(2) 0.47464(19) 0.0236(9) Uani 1 1 d . . . . .
C10 C 0.2902(4) 0.43440(19) 0.33012(18) 0.0186(8) Uani 1 1 d . . . . .
H10 H 0.2640 0.4692 0.2956 0.022 Uiso 1 1 calc R . . . .
C11 C 0.2991(4) 0.36405(19) 0.30059(18) 0.0167(7) Uani 1 1 d . . . . .
C12 C 0.2276(4) 0.3913(2) 0.18610(18) 0.0217(8) Uani 1 1 d . . . . .
C13 C 0.3547(4) 0.1686(2) 0.4218(2) 0.0237(8) Uani 1 1 d . . . . .
C14 C 0.5064(4) 0.5049(2) 0.3705(2) 0.0261(9) Uani 1 1 d . . . . .
H14 H 0.4822 0.5357 0.3354 0.031 Uiso 1 1 calc R . . . .
C15 C 0.6602(4) 0.4682(2) 0.4710(2) 0.0264(9) Uani 1 1 d . . . . .
H15 H 0.7379 0.4755 0.5036 0.032 Uiso 1 1 calc R . . . .
C16 C 0.5755(4) 0.1937(2) 0.3919(2) 0.0268(9) Uani 1 1 d . . . . .
C17 C 0.6236(4) 0.5144(2) 0.4191(2) 0.0306(10) Uani 1 1 d . . . . .
H17 H 0.6778 0.5522 0.4167 0.037 Uiso 1 1 calc R . . . .
C18 C 0.0704(4) 0.4644(2) 0.3754(2) 0.0266(9) Uani 1 1 d . . . . .
C19 C 0.4198(5) 0.1233(2) 0.4696(2) 0.0325(10) Uani 1 1 d . . . . .
H19 H 0.3690 0.0985 0.4951 0.039 Uiso 1 1 calc R . . . .
C20 C 0.1426(4) 0.3619(2) 0.4714(2) 0.0278(9) Uani 1 1 d . . . . .
H20 H 0.1661 0.3281 0.5035 0.033 Uiso 1 1 calc R . . . .
C21 C 0.6612(5) 0.2282(3) 0.3470(2) 0.0374(11) Uani 1 1 d . . . . .
H21 H 0.5996 0.2525 0.3114 0.045 Uiso 1 1 calc R . . . .
C22 C 0.2011(5) 0.1759(2) 0.4069(2) 0.0336(10) Uani 1 1 d . . . . .
H22 H 0.1813 0.2232 0.3937 0.040 Uiso 1 1 calc R . . . .
C23 C 0.3214(5) 0.4341(2) 0.1652(2) 0.0297(9) Uani 1 1 d . . . . .
C24 C 0.6346(5) 0.1483(2) 0.4419(2) 0.0339(10) Uani 1 1 d . . . . .
H24 H 0.7279 0.1411 0.4492 0.041 Uiso 1 1 calc R . . . .
C25 C 0.0908(4) 0.3890(2) 0.1553(2) 0.0283(9) Uani 1 1 d . . . . .
C26 C 0.5592(5) 0.1143(2) 0.4802(2) 0.0355(11) Uani 1 1 d . . . . .
H26 H 0.6014 0.0848 0.5136 0.043 Uiso 1 1 calc R . . . .
C27 C 0.0241(4) 0.3994(3) 0.4682(2) 0.0363(11) Uani 1 1 d . . . . .
H27 H -0.0328 0.3900 0.4984 0.044 Uiso 1 1 calc R . . . .
C28 C -0.0033(5) 0.3354(3) 0.1742(2) 0.0415(12) Uani 1 1 d . . . . .
H28 H 0.0527 0.2958 0.1902 0.050 Uiso 1 1 calc R . . . .
C29 C 0.0456(5) 0.4383(3) 0.1071(2) 0.0413(12) Uani 1 1 d . . . . .
H29 H -0.0460 0.4399 0.0873 0.050 Uiso 1 1 calc R . . . .
C30 C -0.0107(4) 0.4502(3) 0.4214(2) 0.0358(11) Uani 1 1 d . . . . .
H30 H -0.0896 0.4751 0.4208 0.043 Uiso 1 1 calc R . . . .
C31 C 0.4728(5) 0.4272(3) 0.1928(2) 0.0387(11) Uani 1 1 d . . . . .
H31 H 0.4855 0.4250 0.2421 0.046 Uiso 1 1 calc R . . . .
C32 C 0.1322(6) 0.4844(3) 0.0880(2) 0.0478(14) Uani 1 1 d . . . . .
H32 H 0.0992 0.5177 0.0566 0.057 Uiso 1 1 calc R . . . .
C33 C 0.2693(6) 0.4815(2) 0.1157(2) 0.0419(12) Uani 1 1 d . . . . .
H33 H 0.3282 0.5119 0.1010 0.050 Uiso 1 1 calc R . . . .
C34 C 0.1347(6) 0.1623(3) 0.4662(3) 0.0483(13) Uani 1 1 d . . . . .
H34A H 0.1424 0.1150 0.4774 0.072 Uiso 1 1 calc GR . . . .
H34B H 0.0405 0.1746 0.4551 0.072 Uiso 1 1 calc GR . . . .
H34C H 0.1789 0.1885 0.5041 0.072 Uiso 1 1 calc GR . . . .
C35 C 0.5297(5) 0.3616(3) 0.1686(3) 0.0459(13) Uani 1 1 d . . . . .
H35A H 0.4811 0.3235 0.1816 0.069 Uiso 1 1 calc GR . . . .
H35B H 0.6242 0.3576 0.1884 0.069 Uiso 1 1 calc GR . . . .
H35C H 0.5193 0.3626 0.1204 0.069 Uiso 1 1 calc GR . . . .
C36 C -0.0710(6) 0.3580(4) 0.2314(3) 0.0593(17) Uani 1 1 d . . . . .
H36A H -0.0033 0.3639 0.2715 0.089 Uiso 1 1 calc GR . . . .
H36B H -0.1351 0.3242 0.2392 0.089 Uiso 1 1 calc GR . . . .
H36C H -0.1174 0.4001 0.2197 0.089 Uiso 1 1 calc GR . . . .
C37 C 0.7597(6) 0.2794(3) 0.3856(3) 0.0594(16) Uani 1 1 d . . . . .
H37A H 0.7096 0.3153 0.4016 0.089 Uiso 1 1 calc GR . . . .
H37B H 0.8154 0.2978 0.3563 0.089 Uiso 1 1 calc GR . . . .
H37C H 0.8162 0.2574 0.4231 0.089 Uiso 1 1 calc GR . . . .
C38 C -0.1110(6) 0.3121(4) 0.1146(3) 0.0680(19) Uani 1 1 d . . . . .
H38A H -0.1715 0.3490 0.0994 0.102 Uiso 1 1 calc GR . . . .
H38B H -0.1614 0.2751 0.1283 0.102 Uiso 1 1 calc GR . . . .
H38C H -0.0676 0.2977 0.0786 0.102 Uiso 1 1 calc GR . . . .
C39 C 0.7393(7) 0.1759(3) 0.3136(3) 0.0672(19) Uani 1 1 d . . . . .
H39A H 0.8110 0.1569 0.3467 0.101 Uiso 1 1 calc GR . . . .
H39B H 0.7774 0.1975 0.2789 0.101 Uiso 1 1 calc GR . . . .
H39C H 0.6786 0.1405 0.2941 0.101 Uiso 1 1 calc GR . . . .
C40 C 0.1397(6) 0.1328(4) 0.3473(3) 0.074(2) Uani 1 1 d . . . . .
H40A H 0.1829 0.1429 0.3101 0.111 Uiso 1 1 calc GR . . . .
H40B H 0.0443 0.1422 0.3350 0.111 Uiso 1 1 calc GR . . . .
H40C H 0.1528 0.0857 0.3590 0.111 Uiso 1 1 calc GR . . . .
C41 C 0.5556(7) 0.4868(3) 0.1749(4) 0.0684(19) Uani 1 1 d . . . . .
H41A H 0.5540 0.4868 0.1273 0.103 Uiso 1 1 calc GR . . . .
H41B H 0.6477 0.4829 0.1988 0.103 Uiso 1 1 calc GR . . . .
H41C H 0.5172 0.5284 0.1874 0.103 Uiso 1 1 calc GR . . . .
C1 C 0.3929(17) 0.1434(7) 0.2312(9) 0.0439(11) Uani 0.65 1 d . U P A 1
H1A H 0.3213 0.1132 0.2112 0.066 Uiso 0.65 1 calc GR . P A 1
H1B H 0.4273 0.1297 0.2768 0.066 Uiso 0.65 1 calc GR . P A 1
H1C H 0.4647 0.1418 0.2060 0.066 Uiso 0.65 1 calc GR . P A 1
Cl1 Cl 0.2526(5) 0.22584(15) 0.11898(16) 0.0656(8) Uani 0.65 1 d . 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
I1 C9 2.096(4) . ?
I2 C18 2.096(4) . ?
Pd1 C1A 2.06(3) . ?
Pd1 Cl1A 2.236(6) . ?
Pd1 N1 2.109(3) . ?
Pd1 N2 2.137(3) . ?
Pd1 C1 2.022(16) . ?
Pd1 Cl1 2.239(3) . ?
C1A H1AA 0.9600 . ?
C1A H1AB 0.9600 . ?
C1A H1AC 0.9600 . ?
N1 C6 1.447(5) . ?
N1 C7 1.278(5) . ?
N2 C11 1.281(5) . ?
N2 C12 1.434(5) . ?
C2 C5 1.530(5) . ?
C2 C8 1.404(5) . ?
C2 C20 1.383(6) . ?
C3 C4 1.405(5) . ?
C3 C10 1.521(5) . ?
C3 C14 1.382(6) . ?
C4 C5 1.519(5) . ?
C4 C9 1.390(5) . ?
C5 H5 0.9800 . ?
C5 C7 1.518(5) . ?
C6 C13 1.398(6) . ?
C6 C16 1.394(6) . ?
C7 C11 1.485(5) . ?
C8 C10 1.519(5) . ?
C8 C18 1.392(5) . ?
C9 C15 1.385(6) . ?
C10 H10 0.9800 . ?
C10 C11 1.520(5) . ?
C12 C23 1.390(6) . ?
C12 C25 1.395(6) . ?
C13 C19 1.387(6) . ?
C13 C22 1.519(6) . ?
C14 H14 0.9300 . ?
C14 C17 1.394(6) . ?
C15 H15 0.9300 . ?
C15 C17 1.387(6) . ?
C16 C21 1.526(6) . ?
C16 C24 1.395(6) . ?
C17 H17 0.9300 . ?
C18 C30 1.377(6) . ?
C19 H19 0.9300 . ?
C19 C26 1.384(7) . ?
C20 H20 0.9300 . ?
C20 C27 1.391(6) . ?
C21 H21 0.9800 . ?
C21 C37 1.518(7) . ?
C21 C39 1.530(7) . ?
C22 H22 0.9800 . ?
C22 C34 1.504(6) . ?
C22 C40 1.507(7) . ?
C23 C31 1.520(7) . ?
C23 C33 1.396(6) . ?
C24 H24 0.9300 . ?
C24 C26 1.360(7) . ?
C25 C28 1.515(7) . ?
C25 C29 1.390(6) . ?
C26 H26 0.9300 . ?
C27 H27 0.9300 . ?
C27 C30 1.377(7) . ?
C28 H28 0.9800 . ?
C28 C36 1.516(7) . ?
C28 C38 1.527(7) . ?
C29 H29 0.9300 . ?
C29 C32 1.362(8) . ?
C30 H30 0.9300 . ?
C31 H31 0.9800 . ?
C31 C35 1.532(7) . ?
C31 C41 1.524(8) . ?
C32 H32 0.9300 . ?
C32 C33 1.383(8) . ?
C33 H33 0.9300 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?

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
C1A Pd1 Cl1A 88.6(9) . . ?
C1A Pd1 N1 169.5(8) . . ?
C1A Pd1 N2 91.6(9) . . ?
N1 Pd1 Cl1A 101.43(19) . . ?
N1 Pd1 N2 78.52(12) . . ?
N1 Pd1 Cl1 177.46(14) . . ?
N2 Pd1 Cl1A 178.3(2) . . ?
N2 Pd1 Cl1 99.71(12) . . ?
C1 Pd1 N1 95.4(5) . . ?
C1 Pd1 N2 170.8(4) . . ?
C1 Pd1 Cl1 86.6(5) . . ?
Pd1 C1A H1AA 109.5 . . ?
Pd1 C1A H1AB 109.5 . . ?
Pd1 C1A H1AC 109.5 . . ?
H1AA C1A H1AB 109.5 . . ?
H1AA C1A H1AC 109.5 . . ?
H1AB C1A H1AC 109.5 . . ?
C6 N1 Pd1 127.1(2) . . ?
C7 N1 Pd1 113.2(2) . . ?
C7 N1 C6 119.7(3) . . ?
C11 N2 Pd1 112.2(3) . . ?
C11 N2 C12 119.9(3) . . ?
C12 N2 Pd1 127.8(2) . . ?
C8 C2 C5 113.6(3) . . ?
C20 C2 C5 125.3(3) . . ?
C20 C2 C8 121.1(4) . . ?
C4 C3 C10 113.7(3) . . ?
C14 C3 C4 121.5(4) . . ?
C14 C3 C10 124.8(3) . . ?
C3 C4 C5 113.2(3) . . ?
C9 C4 C3 118.8(4) . . ?
C9 C4 C5 128.0(4) . . ?
C2 C5 H5 113.0 . . ?
C4 C5 C2 106.3(3) . . ?
C4 C5 H5 113.0 . . ?
C7 C5 C2 105.7(3) . . ?
C7 C5 C4 105.2(3) . . ?
C7 C5 H5 113.0 . . ?
C13 C6 N1 119.7(3) . . ?
C16 C6 N1 117.1(3) . . ?
C16 C6 C13 123.1(4) . . ?
N1 C7 C5 130.3(3) . . ?
N1 C7 C11 117.9(3) . . ?
C11 C7 C5 111.8(3) . . ?
C2 C8 C10 113.1(3) . . ?
C18 C8 C2 119.3(4) . . ?
C18 C8 C10 127.6(4) . . ?
C4 C9 I1 120.8(3) . . ?
C15 C9 I1 119.1(3) . . ?
C15 C9 C4 120.1(4) . . ?
C3 C10 H10 112.8 . . ?
C8 C10 C3 106.4(3) . . ?
C8 C10 H10 112.8 . . ?
C8 C10 C11 104.3(3) . . ?
C11 C10 C3 107.0(3) . . ?
C11 C10 H10 112.8 . . ?
N2 C11 C7 118.0(3) . . ?
N2 C11 C10 130.4(3) . . ?
C7 C11 C10 111.5(3) . . ?
C23 C12 N2 119.2(4) . . ?
C23 C12 C25 123.3(4) . . ?
C25 C12 N2 117.4(4) . . ?
C6 C13 C22 121.4(4) . . ?
C19 C13 C6 116.9(4) . . ?
C19 C13 C22 121.6(4) . . ?
C3 C14 H14 120.7 . . ?
C3 C14 C17 118.6(4) . . ?
C17 C14 H14 120.7 . . ?
C9 C15 H15 119.9 . . ?
C9 C15 C17 120.3(4) . . ?
C17 C15 H15 119.9 . . ?
C6 C16 C21 122.7(4) . . ?
C6 C16 C24 116.7(4) . . ?
C24 C16 C21 120.5(4) . . ?
C14 C17 H17 119.6 . . ?
C15 C17 C14 120.7(4) . . ?
C15 C17 H17 119.6 . . ?
C8 C18 I2 121.9(3) . . ?
C30 C18 I2 118.5(3) . . ?
C30 C18 C8 119.6(4) . . ?
C13 C19 H19 119.4 . . ?
C26 C19 C13 121.1(4) . . ?
C26 C19 H19 119.4 . . ?
C2 C20 H20 120.9 . . ?
C2 C20 C27 118.2(4) . . ?
C27 C20 H20 120.9 . . ?
C16 C21 H21 108.0 . . ?
C16 C21 C39 110.9(4) . . ?
C37 C21 C16 112.2(4) . . ?
C37 C21 H21 108.0 . . ?
C37 C21 C39 109.7(4) . . ?
C39 C21 H21 108.0 . . ?
C13 C22 H22 106.8 . . ?
C34 C22 C13 114.4(4) . . ?
C34 C22 H22 106.8 . . ?
C34 C22 C40 111.2(4) . . ?
C40 C22 C13 110.4(4) . . ?
C40 C22 H22 106.8 . . ?
C12 C23 C31 121.4(4) . . ?
C12 C23 C33 116.3(4) . . ?
C33 C23 C31 122.3(4) . . ?
C16 C24 H24 119.2 . . ?
C26 C24 C16 121.6(4) . . ?
C26 C24 H24 119.2 . . ?
C12 C25 C28 121.1(4) . . ?
C29 C25 C12 116.8(4) . . ?
C29 C25 C28 122.1(4) . . ?
C19 C26 H26 119.8 . . ?
C24 C26 C19 120.3(4) . . ?
C24 C26 H26 119.8 . . ?
C20 C27 H27 119.4 . . ?
C30 C27 C20 121.3(4) . . ?
C30 C27 H27 119.4 . . ?
C25 C28 H28 107.1 . . ?
C25 C28 C36 112.3(4) . . ?
C25 C28 C38 113.0(4) . . ?
C36 C28 H28 107.1 . . ?
C36 C28 C38 109.8(4) . . ?
C38 C28 H28 107.1 . . ?
C25 C29 H29 119.1 . . ?
C32 C29 C25 121.7(5) . . ?
C32 C29 H29 119.1 . . ?
C18 C30 H30 119.7 . . ?
C27 C30 C18 120.6(4) . . ?
C27 C30 H30 119.7 . . ?
C23 C31 H31 107.7 . . ?
C23 C31 C35 111.4(4) . . ?
C23 C31 C41 113.2(5) . . ?
C35 C31 H31 107.7 . . ?
C41 C31 H31 107.7 . . ?
C41 C31 C35 108.8(4) . . ?
C29 C32 H32 120.1 . . ?
C29 C32 C33 119.7(4) . . ?
C33 C32 H32 120.1 . . ?
C23 C33 H33 119.2 . . ?
C32 C33 C23 121.7(5) . . ?
C32 C33 H33 119.2 . . ?
C22 C34 H34A 109.5 . . ?
C22 C34 H34B 109.5 . . ?
C22 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C28 C36 H36A 109.5 . . ?
C28 C36 H36B 109.5 . . ?
C28 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C21 C37 H37A 109.5 . . ?
C21 C37 H37B 109.5 . . ?
C21 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C28 C38 H38A 109.5 . . ?
C28 C38 H38B 109.5 . . ?
C28 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C21 C39 H39A 109.5 . . ?
C21 C39 H39B 109.5 . . ?
C21 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C22 C40 H40A 109.5 . . ?
C22 C40 H40B 109.5 . . ?
C22 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C31 C41 H41A 109.5 . . ?
C31 C41 H41B 109.5 . . ?
C31 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Pd1 C1 H1A 109.5 . . ?
Pd1 C1 H1B 109.5 . . ?
Pd1 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 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
I1 C9 C15 C17 179.9(3) . . . . ?
I2 C18 C30 C27 -178.8(3) . . . . ?
Pd1 N1 C6 C13 -98.2(4) . . . . ?
Pd1 N1 C6 C16 79.3(4) . . . . ?
Pd1 N1 C7 C5 174.6(3) . . . . ?
Pd1 N1 C7 C11 -6.1(4) . . . . ?
Pd1 N2 C11 C7 -2.7(4) . . . . ?
Pd1 N2 C11 C10 175.9(3) . . . . ?
Pd1 N2 C12 C23 -97.7(4) . . . . ?
Pd1 N2 C12 C25 78.6(4) . . . . ?
N1 C6 C13 C19 -178.7(3) . . . . ?
N1 C6 C13 C22 4.8(5) . . . . ?
N1 C6 C16 C21 -3.3(6) . . . . ?
N1 C6 C16 C24 177.5(3) . . . . ?
N1 C7 C11 N2 6.2(5) . . . . ?
N1 C7 C11 C10 -172.6(3) . . . . ?
N2 C12 C23 C31 5.7(6) . . . . ?
N2 C12 C23 C33 -176.7(4) . . . . ?
N2 C12 C25 C28 -4.0(6) . . . . ?
N2 C12 C25 C29 175.6(4) . . . . ?
C2 C5 C7 N1 -129.0(4) . . . . ?
C2 C5 C7 C11 51.7(4) . . . . ?
C2 C8 C10 C3 -56.3(4) . . . . ?
C2 C8 C10 C11 56.6(4) . . . . ?
C2 C8 C18 I2 176.9(3) . . . . ?
C2 C8 C18 C30 -2.2(6) . . . . ?
C2 C20 C27 C30 -0.8(7) . . . . ?
C3 C4 C5 C2 -55.9(4) . . . . ?
C3 C4 C5 C7 56.0(4) . . . . ?
C3 C4 C9 I1 178.9(3) . . . . ?
C3 C4 C9 C15 0.1(5) . . . . ?
C3 C10 C11 N2 -127.5(4) . . . . ?
C3 C10 C11 C7 51.1(4) . . . . ?
C3 C14 C17 C15 0.6(6) . . . . ?
C4 C3 C10 C8 53.5(4) . . . . ?
C4 C3 C10 C11 -57.6(4) . . . . ?
C4 C3 C14 C17 -1.9(6) . . . . ?
C4 C5 C7 N1 118.7(4) . . . . ?
C4 C5 C7 C11 -60.5(4) . . . . ?
C4 C9 C15 C17 -1.3(6) . . . . ?
C5 C2 C8 C10 2.8(4) . . . . ?
C5 C2 C8 C18 -175.4(3) . . . . ?
C5 C2 C20 C27 176.6(4) . . . . ?
C5 C4 C9 I1 1.6(5) . . . . ?
C5 C4 C9 C15 -177.2(3) . . . . ?
C5 C7 C11 N2 -174.5(3) . . . . ?
C5 C7 C11 C10 6.7(4) . . . . ?
C6 N1 C7 C5 -5.3(6) . . . . ?
C6 N1 C7 C11 173.9(3) . . . . ?
C6 C13 C19 C26 -0.1(6) . . . . ?
C6 C13 C22 C34 -153.0(4) . . . . ?
C6 C13 C22 C40 80.7(6) . . . . ?
C6 C16 C21 C37 111.5(5) . . . . ?
C6 C16 C21 C39 -125.4(5) . . . . ?
C6 C16 C24 C26 2.6(6) . . . . ?
C7 N1 C6 C13 81.7(5) . . . . ?
C7 N1 C6 C16 -100.7(4) . . . . ?
C8 C2 C5 C4 53.0(4) . . . . ?
C8 C2 C5 C7 -58.5(4) . . . . ?
C8 C2 C20 C27 -1.2(6) . . . . ?
C8 C10 C11 N2 120.0(4) . . . . ?
C8 C10 C11 C7 -61.4(4) . . . . ?
C8 C18 C30 C27 0.3(7) . . . . ?
C9 C4 C5 C2 121.5(4) . . . . ?
C9 C4 C5 C7 -126.6(4) . . . . ?
C9 C15 C17 C14 1.0(6) . . . . ?
C10 C3 C4 C5 2.6(4) . . . . ?
C10 C3 C4 C9 -175.1(3) . . . . ?
C10 C3 C14 C17 174.4(4) . . . . ?
C10 C8 C18 I2 -1.0(6) . . . . ?
C10 C8 C18 C30 179.9(4) . . . . ?
C11 N2 C12 C23 77.8(5) . . . . ?
C11 N2 C12 C25 -106.0(4) . . . . ?
C12 N2 C11 C7 -178.8(3) . . . . ?
C12 N2 C11 C10 -0.2(6) . . . . ?
C12 C23 C31 C35 68.7(5) . . . . ?
C12 C23 C31 C41 -168.3(4) . . . . ?
C12 C23 C33 C32 -1.6(7) . . . . ?
C12 C25 C28 C36 90.0(6) . . . . ?
C12 C25 C28 C38 -145.2(5) . . . . ?
C12 C25 C29 C32 3.6(7) . . . . ?
C13 C6 C16 C21 174.1(4) . . . . ?
C13 C6 C16 C24 -5.1(6) . . . . ?
C13 C19 C26 C24 -2.2(7) . . . . ?
C14 C3 C4 C5 179.2(3) . . . . ?
C14 C3 C4 C9 1.6(5) . . . . ?
C14 C3 C10 C8 -123.0(4) . . . . ?
C14 C3 C10 C11 125.9(4) . . . . ?
C16 C6 C13 C19 3.9(6) . . . . ?
C16 C6 C13 C22 -172.6(4) . . . . ?
C16 C24 C26 C19 0.9(7) . . . . ?
C18 C8 C10 C3 121.8(4) . . . . ?
C18 C8 C10 C11 -125.3(4) . . . . ?
C19 C13 C22 C34 30.7(6) . . . . ?
C19 C13 C22 C40 -95.6(6) . . . . ?
C20 C2 C5 C4 -124.9(4) . . . . ?
C20 C2 C5 C7 123.6(4) . . . . ?
C20 C2 C8 C10 -179.2(3) . . . . ?
C20 C2 C8 C18 2.6(6) . . . . ?
C20 C27 C30 C18 1.2(7) . . . . ?
C21 C16 C24 C26 -176.6(4) . . . . ?
C22 C13 C19 C26 176.3(4) . . . . ?
C23 C12 C25 C28 172.1(4) . . . . ?
C23 C12 C25 C29 -8.3(6) . . . . ?
C24 C16 C21 C37 -69.3(6) . . . . ?
C24 C16 C21 C39 53.7(6) . . . . ?
C25 C12 C23 C31 -170.3(4) . . . . ?
C25 C12 C23 C33 7.3(6) . . . . ?
C25 C29 C32 C33 1.7(8) . . . . ?
C28 C25 C29 C32 -176.8(5) . . . . ?
C29 C25 C28 C36 -89.6(5) . . . . ?
C29 C25 C28 C38 35.2(7) . . . . ?
C29 C32 C33 C23 -2.7(8) . . . . ?
C31 C23 C33 C32 175.9(4) . . . . ?
C33 C23 C31 C35 -108.7(5) . . . . ?
C33 C23 C31 C41 14.3(6) . . . . ?

_shelx_SHELXL_version_number     2014/7

_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.537
_oxdiff_exptl_absorpt_empirical_full_min 0.556
