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

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_shelxl
_database_code_depnum_ccdc_archive 'CCDC 2211535'
loop_
_audit_author_name
_audit_author_address
'Koji Yamamoto'
;National Defense Academy
Japan
;
_audit_update_record             
;
2022-12-07 deposited with the CCDC.	2022-12-23 downloaded from the CCDC.
;
_audit_creation_date             2022-11-28
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.11.02 svn.ra8b101fa for OlexSys, GUI svn.r6635)
;
_shelx_SHELXL_version_number     2018/3

_vrf_PLAT910_shelxl              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         15 Note
RESPONSE: Some of the FCF reflections below theta minimum were missing
due to obstruction from the beam stop.
;

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C40 H34 N2 Pd2, 4(B0.5 F2), 2(C H3 N O2)'
_chemical_formula_sum            'C42 H40 B2 F8 N4 O4 Pd2'
_chemical_formula_weight         1051.20
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'x+1/2, -y, -z+1/2'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'-x-1/2, y, z-1/2'
'x, -y-1/2, z-1/2'

_cell_length_a                   31.0364(17)
_cell_length_b                   14.3700(9)
_cell_length_c                   19.3410(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     8626.0(9)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    35516
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.76
_cell_measurement_theta_min      3.20
_shelx_estimated_absorpt_T_max   0.890
_shelx_estimated_absorpt_T_min   0.824
_exptl_absorpt_coefficient_mu    0.915
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR(Rigaku, 1995)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4208
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1636
_diffrn_reflns_av_unetI/netI     0.0899
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -40
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            119367
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.095
_diffrn_ambient_temperature      153.15
_diffrn_detector                 'Rigaku IP'
_diffrn_detector_area_resol_mean 10.0
_diffrn_detector_type            RAPID
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'sealed X-ray tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4815
_reflns_number_total             9874
_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       'RAPID AUTO (Rigaku, ????)'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO (Rigaku, ????)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_refine_diff_density_max         1.277
_refine_diff_density_min         -1.394
_refine_diff_density_rms         0.146
_refine_ls_extinction_coef       0.00083(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         9874
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1433
_refine_ls_R_factor_gt           0.0743
_refine_ls_restrained_S_all      1.050
_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)+(0.1240P)²+5.2924P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2127
_refine_ls_wR_factor_ref         0.2496
_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.a Aromatic/amide H refined with riding coordinates:
 C21(H21), C22(H22), C20(H20), C30(H30), C29(H29), C28(H28), C27(H27),
 C26(H26), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C2(H2), C1(H1),
 C4(H4), C3(H3), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C8(H8),
 C9(H9), C10(H10), C11(H11), C12(H12), C19(H19)
2.b Idealised Me refined as rotating group:
 C40(H40A,H40B,H40C), C38(H38A,H38B,H38C), C41(H41A,H41B,H41C), C42(H42A,H42B,
 H42C)
;
_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 0.21852(2) 0.50507(3) 0.28081(3) 0.0379(2) Uani 1 1 d . . . . .
Pd2 Pd 0.21828(2) 0.49624(3) 0.40986(3) 0.0373(2) Uani 1 1 d . . . . .
F6 F 0.23538(19) 0.6793(3) 0.0613(3) 0.0836(16) Uani 1 1 d . . . . .
F5 F 0.21709(18) 0.7807(4) 0.1457(3) 0.0910(19) Uani 1 1 d . . . . .
F3 F 0.3370(2) 0.5815(7) 0.2949(4) 0.139(3) Uani 1 1 d . . . . .
F4 F 0.3549(2) 0.4427(6) 0.2944(4) 0.131(3) Uani 1 1 d . . . . .
F2 F 0.40059(17) 0.5372(5) 0.3408(3) 0.0885(18) Uani 1 1 d . . . . .
F1 F 0.3391(2) 0.5058(6) 0.3966(3) 0.133(4) Uani 1 1 d . . . . .
F7 F 0.28369(18) 0.2790(4) 0.5394(3) 0.0844(17) Uani 1 1 d . . . . .
F8 F 0.23649(17) 0.3223(3) 0.6230(3) 0.0729(14) Uani 1 1 d . . . . .
O1 O 0.4794(2) 0.6327(5) 0.4435(4) 0.083(2) Uani 1 1 d . . . . .
O2 O 0.4868(2) 0.4891(5) 0.4151(4) 0.0776(19) Uani 1 1 d . . . . .
O3 O -0.0161(4) 0.5629(8) 0.3831(5) 0.151(4) Uani 1 1 d . . . A 1
N2 N 0.2042(2) 0.4913(4) 0.5161(3) 0.0458(15) Uani 1 1 d . . . . .
N1 N 0.2061(2) 0.5084(4) 0.1745(3) 0.0466(15) Uani 1 1 d . . . . .
N3 N 0.4682(2) 0.5525(6) 0.4454(4) 0.0603(18) Uani 1 1 d . . . . .
N4 N -0.0200(3) 0.5170(7) 0.3294(6) 0.091(3) Uiso 1 1 d . . . . .
C21 C 0.2509(3) 0.6376(5) 0.3791(4) 0.0477(18) Uani 1 1 d . . . . .
H21 H 0.278065 0.628432 0.400619 0.057 Uiso 1 1 calc R U . . .
C22 C 0.2114(2) 0.6472(5) 0.4138(4) 0.0427(17) Uani 1 1 d . . . . .
H22 H 0.207272 0.646093 0.462419 0.051 Uiso 1 1 calc R U . . .
C23 C 0.1773(2) 0.6593(5) 0.3610(4) 0.0432(17) Uani 1 1 d . . . . .
C20 C 0.2435(2) 0.6439(4) 0.3054(4) 0.0412(17) Uani 1 1 d . . . . .
H20 H 0.265102 0.641517 0.270629 0.049 Uiso 1 1 calc R U . . .
C24 C 0.1346(2) 0.6706(5) 0.3731(4) 0.0446(17) Uani 1 1 d . . . . .
C25 C 0.1030(2) 0.6681(5) 0.3148(4) 0.0486(19) Uani 1 1 d . . . . .
C30 C 0.1042(2) 0.5983(5) 0.2647(4) 0.052(2) Uani 1 1 d . . . . .
H30 H 0.125771 0.551519 0.267001 0.063 Uiso 1 1 calc R U . . .
C29 C 0.0740(3) 0.5965(6) 0.2114(5) 0.063(2) Uani 1 1 d . . . . .
H29 H 0.075528 0.549309 0.177056 0.076 Uiso 1 1 calc R U . . .
C28 C 0.0421(3) 0.6625(7) 0.2082(5) 0.071(3) Uani 1 1 d . . . . .
H28 H 0.021467 0.660693 0.171975 0.086 Uiso 1 1 calc R U . . .
C27 C 0.0400(3) 0.7312(7) 0.2573(5) 0.073(3) Uani 1 1 d . . . . .
H27 H 0.018271 0.777542 0.254118 0.088 Uiso 1 1 calc R U . . .
C26 C 0.0692(3) 0.7338(6) 0.3117(5) 0.059(2) Uani 1 1 d . . . . .
H26 H 0.066405 0.779638 0.346831 0.071 Uiso 1 1 calc R U . . .
C31 C 0.1170(2) 0.6827(5) 0.4421(4) 0.0492(19) Uani 1 1 d . . . . .
C32 C 0.0804(3) 0.6345(6) 0.4612(4) 0.057(2) Uani 1 1 d . . . . .
H32 H 0.065382 0.598588 0.427691 0.068 Uiso 1 1 calc R U . . .
C33 C 0.0650(3) 0.6380(6) 0.5303(5) 0.066(3) Uani 1 1 d . . . . .
H33 H 0.039949 0.603924 0.542835 0.079 Uiso 1 1 calc R U . . .
C34 C 0.0859(3) 0.6900(7) 0.5784(5) 0.075(3) Uani 1 1 d . . . . .
H34 H 0.076263 0.689911 0.625026 0.091 Uiso 1 1 calc R U . . .
C35 C 0.1218(3) 0.7439(6) 0.5590(5) 0.068(3) Uani 1 1 d . . . . .
H35 H 0.135463 0.782841 0.592183 0.082 Uiso 1 1 calc R U . . .
C36 C 0.1372(3) 0.7405(6) 0.4927(4) 0.059(2) Uani 1 1 d . . . . .
H36 H 0.161511 0.777011 0.480173 0.070 Uiso 1 1 calc R U . . .
C2 C 0.2571(3) 0.3696(4) 0.3113(4) 0.0434(17) Uani 1 1 d . . . . .
H2 H 0.283871 0.383816 0.289801 0.052 Uiso 1 1 calc R U . . .
C1 C 0.2187(2) 0.3531(5) 0.2773(4) 0.0426(17) Uani 1 1 d . . . . .
H1 H 0.214875 0.352661 0.228596 0.051 Uiso 1 1 calc R U . . .
C5 C 0.1844(2) 0.3360(5) 0.3295(4) 0.0429(17) Uani 1 1 d . . . . .
C4 C 0.2070(2) 0.3440(5) 0.3963(4) 0.0412(17) Uani 1 1 d . . . . .
H4 H 0.193907 0.337886 0.440512 0.049 Uiso 1 1 calc R U . . .
C3 C 0.2500(2) 0.3619(5) 0.3846(4) 0.0446(17) Uani 1 1 d . . . . .
H3 H 0.271523 0.368148 0.419303 0.054 Uiso 1 1 calc R U . . .
C6 C 0.1414(2) 0.3175(4) 0.3185(4) 0.0432(17) Uani 1 1 d . . . . .
C13 C 0.1232(3) 0.3060(5) 0.2482(4) 0.0482(19) Uani 1 1 d . . . . .
C14 C 0.0839(3) 0.3507(6) 0.2347(5) 0.066(2) Uani 1 1 d . . . . .
H14 H 0.068766 0.381296 0.270789 0.079 Uiso 1 1 calc R U . . .
C15 C 0.0675(3) 0.3498(7) 0.1685(5) 0.075(3) Uani 1 1 d . . . . .
H15 H 0.041443 0.381768 0.158313 0.090 Uiso 1 1 calc R U . . .
C16 C 0.0887(4) 0.3027(8) 0.1180(6) 0.087(4) Uani 1 1 d . . . . .
H16 H 0.076620 0.301365 0.072888 0.105 Uiso 1 1 calc R U . . .
C17 C 0.1278(4) 0.2559(7) 0.1294(5) 0.079(3) Uani 1 1 d . . . . .
H17 H 0.142507 0.225054 0.092900 0.094 Uiso 1 1 calc R U . . .
C18 C 0.1440(3) 0.2567(6) 0.1959(4) 0.060(2) Uani 1 1 d . . . . .
H18 H 0.169580 0.223304 0.206169 0.072 Uiso 1 1 calc R U . . .
C7 C 0.1105(2) 0.3153(5) 0.3768(4) 0.0466(18) Uani 1 1 d . . . . .
C8 C 0.0799(3) 0.2440(6) 0.3803(4) 0.058(2) Uani 1 1 d . . . . .
H8 H 0.080008 0.195717 0.346745 0.070 Uiso 1 1 calc R U . . .
C9 C 0.0494(3) 0.2438(7) 0.4325(5) 0.064(2) Uani 1 1 d . . . . .
H9 H 0.029441 0.193877 0.435425 0.077 Uiso 1 1 calc R U . . .
C10 C 0.0475(3) 0.3138(6) 0.4798(5) 0.061(2) Uani 1 1 d . . . . .
H10 H 0.025967 0.313188 0.514676 0.073 Uiso 1 1 calc R U . . .
C11 C 0.0770(3) 0.3858(6) 0.4768(5) 0.059(2) Uani 1 1 d . . . . .
H11 H 0.075884 0.434833 0.509745 0.071 Uiso 1 1 calc R U . . .
C12 C 0.1080(3) 0.3859(6) 0.4257(4) 0.055(2) Uani 1 1 d . . . . .
H12 H 0.128209 0.435523 0.423856 0.066 Uiso 1 1 calc R U . . .
C19 C 0.2000(2) 0.6540(5) 0.2941(4) 0.0418(17) Uani 1 1 d . . . . .
H19 H 0.186666 0.657078 0.249948 0.050 Uiso 1 1 calc R U . . .
C39 C 0.1922(2) 0.4995(5) 0.5699(4) 0.0452(17) Uani 1 1 d . . . . .
C37 C 0.1956(3) 0.5014(5) 0.1189(4) 0.0495(19) Uani 1 1 d . . . . .
C40 C 0.1775(3) 0.5108(6) 0.6410(4) 0.064(2) Uani 1 1 d . . . . .
H40A H 0.147752 0.488897 0.645028 0.096 Uiso 1 1 calc R U . . .
H40B H 0.178989 0.576697 0.653879 0.096 Uiso 1 1 calc R U . . .
H40C H 0.196052 0.474453 0.671934 0.096 Uiso 1 1 calc R U . . .
C38 C 0.1829(3) 0.4935(5) 0.0475(4) 0.056(2) Uani 1 1 d . . . . .
H38A H 0.201213 0.533870 0.019065 0.083 Uiso 1 1 calc R U . . .
H38B H 0.152759 0.512392 0.042434 0.083 Uiso 1 1 calc R U . . .
H38C H 0.186240 0.428802 0.032303 0.083 Uiso 1 1 calc R U . . .
C41 C 0.4305(3) 0.5267(7) 0.4879(5) 0.078(3) Uani 1 1 d . . . . .
H41A H 0.423092 0.578608 0.518613 0.117 Uiso 1 1 calc R U . . .
H41B H 0.437476 0.471734 0.515726 0.117 Uiso 1 1 calc R U . . .
H41C H 0.405997 0.512831 0.457741 0.117 Uiso 1 1 calc R U . . .
B2 B 0.250000 0.750000 0.1042(7) 0.052(3) Uani 1 2 d S T P . .
B1 B 0.3584(3) 0.5211(9) 0.3369(6) 0.067(3) Uani 1 1 d . . . . .
B3 B 0.250000 0.250000 0.5814(7) 0.057(4) Uani 1 2 d S T P . .
C42 C -0.0522(4) 0.5632(13) 0.2886(9) 0.186(10) Uani 1 1 d . . . B 2
H42A H -0.064835 0.518871 0.255867 0.279 Uiso 1 1 calc R U . B 2
H42B H -0.038882 0.614621 0.263010 0.279 Uiso 1 1 calc R U . B 2
H42C H -0.074766 0.587666 0.318953 0.279 Uiso 1 1 calc R U . B 2
O4 O 0.0019(3) 0.4524(6) 0.3262(5) 0.105(3) Uani 1 1 d . . . 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 Pd2 2.4992(8) . ?
Pd1 N1 2.093(7) . ?
Pd1 C20 2.193(6) . ?
Pd1 C2 2.361(7) . ?
Pd1 C1 2.185(7) . ?
Pd1 C19 2.231(7) . ?
Pd2 N2 2.102(6) . ?
Pd2 C21 2.346(7) . ?
Pd2 C22 2.181(7) . ?
Pd2 C4 2.230(7) . ?
Pd2 C3 2.222(7) . ?
F6 B2 1.387(9) . ?
F5 B2 1.372(9) . ?
F3 B1 1.361(13) . ?
F4 B1 1.397(14) . ?
F2 B1 1.333(11) . ?
F1 B1 1.319(12) . ?
F7 B3 1.388(9) . ?
F8 B3 1.380(9) . ?
O1 N3 1.205(9) . ?
O2 N3 1.227(9) . ?
O3 N4 1.236(12) . ?
N2 C39 1.112(9) . ?
N1 C37 1.127(10) . ?
N3 C41 1.476(11) . ?
N4 C42 1.436(14) . ?
N4 O4 1.152(11) . ?
C21 H21 0.9500 . ?
C21 C22 1.404(10) . ?
C21 C20 1.447(11) . ?
C22 H22 0.9500 . ?
C22 C23 1.480(10) . ?
C23 C24 1.355(10) . ?
C23 C19 1.477(10) . ?
C20 H20 0.9500 . ?
C20 C19 1.375(10) . ?
C24 C25 1.494(10) . ?
C24 C31 1.453(11) . ?
C25 C30 1.395(10) . ?
C25 C26 1.412(10) . ?
C30 H30 0.9500 . ?
C30 C29 1.393(11) . ?
C29 H29 0.9500 . ?
C29 C28 1.374(12) . ?
C28 H28 0.9500 . ?
C28 C27 1.370(13) . ?
C27 H27 0.9500 . ?
C27 C26 1.389(12) . ?
C26 H26 0.9500 . ?
C31 C32 1.381(11) . ?
C31 C36 1.428(11) . ?
C32 H32 0.9500 . ?
C32 C33 1.421(12) . ?
C33 H33 0.9500 . ?
C33 C34 1.358(13) . ?
C34 H34 0.9500 . ?
C34 C35 1.410(13) . ?
C35 H35 0.9500 . ?
C35 C36 1.371(11) . ?
C36 H36 0.9500 . ?
C2 H2 0.9500 . ?
C2 C1 1.382(10) . ?
C2 C3 1.439(11) . ?
C1 H1 0.9500 . ?
C1 C5 1.487(10) . ?
C5 C4 1.475(10) . ?
C5 C6 1.377(10) . ?
C4 H4 0.9500 . ?
C4 C3 1.380(10) . ?
C3 H3 0.9500 . ?
C6 C13 1.482(10) . ?
C6 C7 1.481(11) . ?
C13 C14 1.402(11) . ?
C13 C18 1.393(11) . ?
C14 H14 0.9500 . ?
C14 C15 1.377(12) . ?
C15 H15 0.9500 . ?
C15 C16 1.361(15) . ?
C16 H16 0.9500 . ?
C16 C17 1.403(14) . ?
C17 H17 0.9500 . ?
C17 C18 1.382(12) . ?
C18 H18 0.9500 . ?
C7 C8 1.400(10) . ?
C7 C12 1.388(11) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(12) . ?
C9 H9 0.9500 . ?
C9 C10 1.360(12) . ?
C10 H10 0.9500 . ?
C10 C11 1.382(11) . ?
C11 H11 0.9500 . ?
C11 C12 1.382(11) . ?
C12 H12 0.9500 . ?
C19 H19 0.9500 . ?
C39 C40 1.457(11) . ?
C37 C38 1.442(11) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pd1 Pd2 169.1(2) . . ?
N1 Pd1 C20 104.9(2) . . ?
N1 Pd1 C2 111.0(2) . . ?
N1 Pd1 C1 89.6(2) . . ?
N1 Pd1 C19 92.5(2) . . ?
C20 Pd1 Pd2 80.26(19) . . ?
C20 Pd1 C2 121.1(3) . . ?
C20 Pd1 C19 36.2(3) . . ?
C2 Pd1 Pd2 73.15(18) . . ?
C1 Pd1 Pd2 88.86(19) . . ?
C1 Pd1 C20 156.2(3) . . ?
C1 Pd1 C2 35.1(2) . . ?
C1 Pd1 C19 164.4(3) . . ?
C19 Pd1 Pd2 86.16(18) . . ?
C19 Pd1 C2 153.2(3) . . ?
N2 Pd2 Pd1 168.18(19) . . ?
N2 Pd2 C21 111.5(2) . . ?
N2 Pd2 C22 88.8(2) . . ?
N2 Pd2 C4 92.8(2) . . ?
N2 Pd2 C3 106.1(3) . . ?
C21 Pd2 Pd1 72.64(19) . . ?
C22 Pd2 Pd1 89.10(19) . . ?
C22 Pd2 C21 35.9(3) . . ?
C22 Pd2 C4 164.5(3) . . ?
C22 Pd2 C3 156.2(3) . . ?
C4 Pd2 Pd1 86.17(18) . . ?
C4 Pd2 C21 152.5(3) . . ?
C3 Pd2 Pd1 79.8(2) . . ?
C3 Pd2 C21 120.3(3) . . ?
C3 Pd2 C4 36.1(3) . . ?
C39 N2 Pd2 168.8(6) . . ?
C37 N1 Pd1 171.0(7) . . ?
O1 N3 O2 124.0(8) . . ?
O1 N3 C41 119.0(9) . . ?
O2 N3 C41 117.0(8) . . ?
O4 N4 O3 114.6(12) . . ?
Pd2 C21 H21 98.7 . . ?
C22 C21 Pd2 65.6(4) . . ?
C22 C21 H21 125.5 . . ?
C22 C21 C20 109.0(7) . . ?
C20 C21 Pd2 103.7(4) . . ?
C20 C21 H21 125.5 . . ?
Pd2 C22 H22 91.8 . . ?
C21 C22 Pd2 78.5(4) . . ?
C21 C22 H22 126.1 . . ?
C21 C22 C23 107.9(7) . . ?
C23 C22 Pd2 99.4(4) . . ?
C23 C22 H22 126.1 . . ?
C24 C23 C22 126.5(7) . . ?
C24 C23 C19 128.6(7) . . ?
C19 C23 C22 104.8(6) . . ?
Pd1 C20 H20 93.6 . . ?
C21 C20 Pd1 102.3(4) . . ?
C21 C20 H20 125.7 . . ?
C19 C20 Pd1 73.4(4) . . ?
C19 C20 C21 108.6(7) . . ?
C19 C20 H20 125.7 . . ?
C23 C24 C25 120.6(7) . . ?
C23 C24 C31 122.6(7) . . ?
C31 C24 C25 116.7(7) . . ?
C30 C25 C24 121.5(7) . . ?
C30 C25 C26 118.1(7) . . ?
C26 C25 C24 120.2(7) . . ?
C25 C30 H30 119.7 . . ?
C29 C30 C25 120.6(8) . . ?
C29 C30 H30 119.7 . . ?
C30 C29 H29 119.8 . . ?
C28 C29 C30 120.3(9) . . ?
C28 C29 H29 119.8 . . ?
C29 C28 H28 120.0 . . ?
C27 C28 C29 120.1(9) . . ?
C27 C28 H28 120.0 . . ?
C28 C27 H27 119.6 . . ?
C28 C27 C26 120.9(9) . . ?
C26 C27 H27 119.6 . . ?
C25 C26 H26 120.1 . . ?
C27 C26 C25 119.9(8) . . ?
C27 C26 H26 120.1 . . ?
C32 C31 C24 119.6(7) . . ?
C32 C31 C36 118.1(8) . . ?
C36 C31 C24 122.3(7) . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.7(9) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 119.9 . . ?
C34 C33 C32 120.2(9) . . ?
C34 C33 H33 119.9 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 119.9(9) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.3(9) . . ?
C36 C35 H35 119.8 . . ?
C31 C36 H36 119.7 . . ?
C35 C36 C31 120.6(8) . . ?
C35 C36 H36 119.7 . . ?
Pd1 C2 H2 99.0 . . ?
C1 C2 Pd1 65.5(4) . . ?
C1 C2 H2 125.6 . . ?
C1 C2 C3 108.9(6) . . ?
C3 C2 Pd1 103.4(5) . . ?
C3 C2 H2 125.6 . . ?
Pd1 C1 H1 92.1 . . ?
C2 C1 Pd1 79.4(4) . . ?
C2 C1 H1 125.6 . . ?
C2 C1 C5 108.9(6) . . ?
C5 C1 Pd1 98.2(4) . . ?
C5 C1 H1 125.6 . . ?
C4 C5 C1 104.0(6) . . ?
C6 C5 C1 128.4(7) . . ?
C6 C5 C4 127.6(7) . . ?
Pd2 C4 H4 93.0 . . ?
C5 C4 Pd2 104.7(4) . . ?
C5 C4 H4 125.4 . . ?
C3 C4 Pd2 71.6(4) . . ?
C3 C4 C5 109.3(6) . . ?
C3 C4 H4 125.4 . . ?
Pd2 C3 H3 94.3 . . ?
C2 C3 Pd2 102.6(5) . . ?
C2 C3 H3 125.5 . . ?
C4 C3 Pd2 72.3(4) . . ?
C4 C3 C2 108.9(7) . . ?
C4 C3 H3 125.5 . . ?
C5 C6 C13 122.3(7) . . ?
C5 C6 C7 120.9(7) . . ?
C7 C6 C13 116.6(7) . . ?
C14 C13 C6 116.9(8) . . ?
C18 C13 C6 123.1(7) . . ?
C18 C13 C14 120.0(8) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.4(9) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.5(10) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 118.5 . . ?
C15 C16 C17 123.0(9) . . ?
C17 C16 H16 118.5 . . ?
C16 C17 H17 121.4 . . ?
C18 C17 C16 117.1(10) . . ?
C18 C17 H17 121.4 . . ?
C13 C18 H18 119.6 . . ?
C17 C18 C13 120.9(9) . . ?
C17 C18 H18 119.6 . . ?
C8 C7 C6 119.5(7) . . ?
C12 C7 C6 122.6(7) . . ?
C12 C7 C8 117.7(8) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 C7 120.0(8) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 119.4 . . ?
C10 C9 C8 121.3(8) . . ?
C10 C9 H9 119.4 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.8(8) . . ?
C11 C10 H10 120.1 . . ?
C10 C11 H11 120.3 . . ?
C12 C11 C10 119.4(8) . . ?
C12 C11 H11 120.3 . . ?
C7 C12 H12 119.1 . . ?
C11 C12 C7 121.7(8) . . ?
C11 C12 H12 119.1 . . ?
Pd1 C19 H19 93.1 . . ?
C23 C19 Pd1 105.9(4) . . ?
C23 C19 H19 125.2 . . ?
C20 C19 Pd1 70.4(4) . . ?
C20 C19 C23 109.6(6) . . ?
C20 C19 H19 125.2 . . ?
N2 C39 C40 178.5(9) . . ?
N1 C37 C38 178.8(10) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N3 C41 H41A 109.5 . . ?
N3 C41 H41B 109.5 . . ?
N3 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
F6 B2 F6 106.6(10) . 2_565 ?
F5 B2 F6 110.9(4) . 2_565 ?
F5 B2 F6 110.0(4) 2_565 2_565 ?
F5 B2 F6 110.0(4) . . ?
F5 B2 F6 110.9(4) 2_565 . ?
F5 B2 F5 108.4(11) . 2_565 ?
F3 B1 F4 97.2(9) . . ?
F2 B1 F3 113.6(10) . . ?
F2 B1 F4 104.4(9) . . ?
F1 B1 F3 114.1(9) . . ?
F1 B1 F4 110.2(10) . . ?
F1 B1 F2 115.2(9) . . ?
F7 B3 F7 108.4(11) . 2 ?
F8 B3 F7 109.8(3) . 2 ?
F8 B3 F7 110.1(3) . . ?
F8 B3 F7 109.8(3) 2 . ?
F8 B3 F7 110.1(3) 2 2 ?
F8 B3 F8 108.7(10) . 2 ?
N4 C42 H42A 109.5 . . ?
N4 C42 H42B 109.5 . . ?
N4 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 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 C20 C19 C23 100.5(5) . . . . ?
Pd1 C2 C1 C5 -95.1(5) . . . . ?
Pd1 C2 C3 Pd2 -9.2(5) . . . . ?
Pd1 C2 C3 C4 66.1(6) . . . . ?
Pd1 C1 C5 C4 -81.7(5) . . . . ?
Pd1 C1 C5 C6 97.9(7) . . . . ?
Pd2 C21 C22 C23 -96.3(5) . . . . ?
Pd2 C21 C20 Pd1 -9.9(5) . . . . ?
Pd2 C21 C20 C19 66.5(6) . . . . ?
Pd2 C22 C23 C24 99.0(7) . . . . ?
Pd2 C22 C23 C19 -79.7(5) . . . . ?
Pd2 C4 C3 C2 -97.6(5) . . . . ?
C21 C22 C23 C24 179.8(7) . . . . ?
C21 C22 C23 C19 1.1(8) . . . . ?
C21 C20 C19 Pd1 -97.7(5) . . . . ?
C21 C20 C19 C23 2.8(7) . . . . ?
C22 C21 C20 Pd1 -78.4(6) . . . . ?
C22 C21 C20 C19 -2.1(8) . . . . ?
C22 C23 C24 C25 -171.0(6) . . . . ?
C22 C23 C24 C31 7.1(12) . . . . ?
C22 C23 C19 Pd1 72.0(6) . . . . ?
C22 C23 C19 C20 -2.4(8) . . . . ?
C23 C24 C25 C30 47.2(11) . . . . ?
C23 C24 C25 C26 -136.9(8) . . . . ?
C23 C24 C31 C32 -135.7(8) . . . . ?
C23 C24 C31 C36 41.9(11) . . . . ?
C20 C21 C22 Pd2 96.8(5) . . . . ?
C20 C21 C22 C23 0.5(8) . . . . ?
C24 C23 C19 Pd1 -106.7(8) . . . . ?
C24 C23 C19 C20 178.9(7) . . . . ?
C24 C25 C30 C29 179.1(7) . . . . ?
C24 C25 C26 C27 179.8(8) . . . . ?
C24 C31 C32 C33 173.9(7) . . . . ?
C24 C31 C36 C35 -174.3(7) . . . . ?
C25 C24 C31 C32 42.4(10) . . . . ?
C25 C24 C31 C36 -139.9(7) . . . . ?
C25 C30 C29 C28 -1.3(13) . . . . ?
C30 C25 C26 C27 -4.1(12) . . . . ?
C30 C29 C28 C27 0.5(14) . . . . ?
C29 C28 C27 C26 -1.6(15) . . . . ?
C28 C27 C26 C25 3.5(14) . . . . ?
C26 C25 C30 C29 3.1(12) . . . . ?
C31 C24 C25 C30 -131.0(8) . . . . ?
C31 C24 C25 C26 44.9(10) . . . . ?
C31 C32 C33 C34 0.8(12) . . . . ?
C32 C31 C36 C35 3.4(11) . . . . ?
C32 C33 C34 C35 2.9(13) . . . . ?
C33 C34 C35 C36 -3.4(14) . . . . ?
C34 C35 C36 C31 0.2(13) . . . . ?
C36 C31 C32 C33 -3.9(11) . . . . ?
C2 C1 C5 C4 -0.2(8) . . . . ?
C2 C1 C5 C6 179.4(7) . . . . ?
C1 C2 C3 Pd2 -77.6(6) . . . . ?
C1 C2 C3 C4 -2.2(8) . . . . ?
C1 C5 C4 Pd2 74.1(6) . . . . ?
C1 C5 C4 C3 -1.2(8) . . . . ?
C1 C5 C6 C13 4.0(11) . . . . ?
C1 C5 C6 C7 -171.3(6) . . . . ?
C5 C4 C3 Pd2 99.7(5) . . . . ?
C5 C4 C3 C2 2.1(8) . . . . ?
C5 C6 C13 C14 -135.9(8) . . . . ?
C5 C6 C13 C18 41.5(10) . . . . ?
C5 C6 C7 C8 -136.2(7) . . . . ?
C5 C6 C7 C12 49.6(10) . . . . ?
C4 C5 C6 C13 -176.5(6) . . . . ?
C4 C5 C6 C7 8.2(11) . . . . ?
C3 C2 C1 Pd1 96.5(5) . . . . ?
C3 C2 C1 C5 1.4(8) . . . . ?
C6 C5 C4 Pd2 -105.5(7) . . . . ?
C6 C5 C4 C3 179.2(7) . . . . ?
C6 C13 C14 C15 173.9(8) . . . . ?
C6 C13 C18 C17 -173.3(7) . . . . ?
C6 C7 C8 C9 -176.6(7) . . . . ?
C6 C7 C12 C11 175.3(7) . . . . ?
C13 C6 C7 C8 48.2(9) . . . . ?
C13 C6 C7 C12 -126.0(8) . . . . ?
C13 C14 C15 C16 2.4(14) . . . . ?
C14 C13 C18 C17 4.0(12) . . . . ?
C14 C15 C16 C17 -1.6(16) . . . . ?
C15 C16 C17 C18 1.9(14) . . . . ?
C16 C17 C18 C13 -3.1(12) . . . . ?
C18 C13 C14 C15 -3.6(12) . . . . ?
C7 C6 C13 C14 39.7(9) . . . . ?
C7 C6 C13 C18 -142.9(7) . . . . ?
C7 C8 C9 C10 2.4(13) . . . . ?
C8 C7 C12 C11 1.0(12) . . . . ?
C8 C9 C10 C11 -1.3(13) . . . . ?
C9 C10 C11 C12 0.2(12) . . . . ?
C10 C11 C12 C7 0.0(12) . . . . ?
C12 C7 C8 C9 -2.2(11) . . . . ?
C19 C23 C24 C25 7.4(12) . . . . ?
C19 C23 C24 C31 -174.5(7) . . . . ?

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

data_shelxl_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2211537'
loop_
_audit_author_name
_audit_author_address
'Koji Yamamoto'
;National Defense Academy
Japan
;
_audit_update_record             
;
2022-12-07 deposited with the CCDC.	2022-12-23 downloaded from the CCDC.
;
_audit_creation_date             2022-12-07
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.11.02 svn.ra8b101fa for OlexSys, GUI svn.r6635)
;
_shelx_SHELXL_version_number     2018/3
_vrf_PLAT971_shelxl              
;
RESPONSE: Large residual electron density were observed near a heavy atom, Pd1
 or Pd2.
;
_vrf_PLAT094_shelxl              
;
PROBLEM: Ratio of Maximum / Minimum Residual Density ....       5.06 Report
RESPONSE: Large residual electron density were observed near heavy atoms 
(palladium atoms).
;
_vrf_PLAT973_shelxl              
;
PROBLEM: Check Calcd Positive Resid. Density on       Pd2       1.99 eA-3
RESPONSE: Residual electron density were observed on a heavy atom, Pd2.
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22 H29 N3 Pd3, 2(B F4), C7 H8'
_chemical_formula_sum            'C29 H37 B2 F8 N3 Pd3'
_chemical_formula_weight         920.43
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   17.7178(7)
_cell_length_b                   11.1501(5)
_cell_length_c                   18.1341(8)
_cell_angle_alpha                90
_cell_angle_beta                 112.6707(13)
_cell_angle_gamma                90
_cell_volume                     3305.7(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    24046
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.63
_shelx_estimated_absorpt_T_max   0.951
_shelx_estimated_absorpt_T_min   0.713
_exptl_absorpt_coefficient_mu    1.684
_exptl_absorpt_correction_T_max  0.951
_exptl_absorpt_correction_T_min  0.782
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.849
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1808
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.215
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0471
_diffrn_reflns_av_unetI/netI     0.0250
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            36990
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         3.628
_diffrn_ambient_temperature      123.15
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2960
_reflns_number_total             3785
_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       'RAPID AUTO (Rigaku, ????)'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO (Rigaku, ????)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         4.476
_refine_diff_density_min         -0.885
_refine_diff_density_rms         0.187
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     242
_refine_ls_number_reflns         3785
_refine_ls_number_restraints     178
_refine_ls_R_factor_all          0.0623
_refine_ls_R_factor_gt           0.0507
_refine_ls_restrained_S_all      1.022
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1111P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1352
_refine_ls_wR_factor_ref         0.1488
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, {H10A,H10B,H10C} of C10, {H7A,H7B,H7C} of C7, {H12A,H12B,
  H12C} of C12, {H8A,H8B,H8C} of C8
 At 1.5 times of:
  {H13A,H13B,H13C} of C13
2. Restrained distances
 C13-C14
 1.51 with sigma of 0.02
 C14-C15 = C14-C19 = C16-C17
 1.39 with sigma of 0.02
 C15-C16 = C17-C18 = C18-C19
 1.38 with sigma of 0.02
 C13-C15 = C13-C19
 2.52 with sigma of 0.04
 C14-C16
 2.42 with sigma of 0.04
 C14-C18
 2.41 with sigma of 0.04
 C15-C17
 2.39 with sigma of 0.04
 C16-C18 = C17-C19
 2.4 with sigma of 0.04
 C14-C15 \\sim C15-C16 \\sim C16-C17 \\sim C17-C18 \\sim C18-C19 \\sim C19-C14
 with sigma of 0.02
 C14-C18 \\sim C14-C16 \\sim C19-C17 \\sim C15-C19 \\sim C16-C18 \\sim C15-C17
 with sigma of 0.04
 C13-C19 \\sim C13-C15
 with sigma of 0.04
3. Restrained planarity
 C13, C14, C15, C16, C17, C18, C19
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C13 \\sim C14 \\sim C15 \\sim C16 \\sim C17 \\sim C18 \\sim C19: within 1.7A
with sigma of 0.02 and sigma for terminal atoms of 0.04 within 1.7A
Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C16)
\\sim Ueq, Uanis(C17) \\sim Ueq, Uanis(C18) \\sim Ueq, Uanis(C19) \\sim Ueq:
with sigma of 0.1 and sigma for terminal atoms of 0.2
5. Rigid body (RIGU) restrains
 C13, C14, C15, C16, C17, C18, C19
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: H12A(0.5) H12B(0.5) H12C(0.5) C13(0.5) H13A(0.5) H13B(0.5)
 H13C(0.5) C14(0.5) C15(0.5) H15(0.5) C16(0.5) H16(0.5) C17(0.5) H17(0.5)
 C18(0.5) H18(0.5) C19(0.5) H19(0.5)
7.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C15(H15), C16(H16), C17(H17), C18(H18),
 C19(H19)
7.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.43651(2) 0.13447(3) 0.68740(2) 0.03018(16) Uani 1 1 d . . . . .
Pd2 Pd 0.500000 0.36599(4) 0.750000 0.03008(17) Uani 1 2 d S T P . .
F1 F 0.45751(19) 0.2232(3) 0.4116(2) 0.0712(9) Uani 1 1 d . . . . .
F2 F 0.3535(3) 0.3196(4) 0.4242(3) 0.1042(16) Uani 1 1 d . . . . .
F3 F 0.3469(3) 0.1172(3) 0.4052(3) 0.0922(15) Uani 1 1 d . . . A -1
F4 F 0.3416(2) 0.2377(4) 0.3053(2) 0.0792(10) Uani 1 1 d . . . . .
N1 N 0.3313(2) 0.1107(3) 0.5834(2) 0.0402(9) Uani 1 1 d . . . . .
N2 N 0.500000 0.5532(5) 0.750000 0.0518(14) Uani 1 2 d S T P . .
C1 C 0.5124(3) 0.1824(4) 0.6233(3) 0.0361(9) Uani 1 1 d . . . . .
H1 H 0.466378 0.208165 0.578228 0.043 Uiso 1 1 calc R U . . .
C2 C 0.5354(3) 0.0627(4) 0.6447(3) 0.0385(9) Uani 1 1 d . . . . .
H2 H 0.507286 -0.006020 0.616211 0.046 Uiso 1 1 calc R U . . .
C3 C 0.6082(3) 0.0609(4) 0.7166(3) 0.0377(9) Uani 1 1 d . . . . .
H3 H 0.635785 -0.009169 0.743430 0.045 Uiso 1 1 calc R U . . .
C4 C 0.6318(3) 0.1795(4) 0.7408(3) 0.0342(9) Uani 1 1 d . . . . .
H4 H 0.678077 0.203364 0.786304 0.041 Uiso 1 1 calc R U . . .
C5 C 0.5719(2) 0.2609(4) 0.6827(2) 0.0316(8) Uani 1 1 d . . . . .
C6 C 0.5784(3) 0.3858(4) 0.6770(3) 0.0338(9) Uani 1 1 d . . . . .
C7 C 0.5296(3) 0.4489(4) 0.6000(3) 0.0420(10) Uani 1 1 d . . . . .
H7A H 0.560662 0.449650 0.565504 0.050 Uiso 1 1 calc R U . . .
H7B H 0.518640 0.531528 0.611472 0.050 Uiso 1 1 calc R U . . .
H7C H 0.477688 0.406709 0.572924 0.050 Uiso 1 1 calc R U . . .
C8 C 0.6576(3) 0.4481(4) 0.7282(3) 0.0413(10) Uani 1 1 d . . . . .
H8A H 0.645897 0.531244 0.737927 0.050 Uiso 1 1 calc R U . . .
H8B H 0.695273 0.447413 0.700401 0.050 Uiso 1 1 calc R U . . .
H8C H 0.682613 0.405997 0.779355 0.050 Uiso 1 1 calc R U . . .
C9 C 0.2748(2) 0.0898(5) 0.5282(2) 0.0366(10) Uani 1 1 d . . . . .
C10 C 0.2034(3) 0.0591(6) 0.4573(3) 0.0492(12) Uani 1 1 d . . . . .
H10A H 0.171153 0.131603 0.435696 0.059 Uiso 1 1 calc R U . . .
H10B H 0.169819 0.000727 0.471400 0.059 Uiso 1 1 calc R U . . .
H10C H 0.221086 0.024325 0.416942 0.059 Uiso 1 1 calc R U . . .
C11 C 0.500000 0.6556(6) 0.750000 0.0485(17) Uani 1 2 d S T P . .
C12 C 0.500000 0.7878(7) 0.750000 0.069(3) Uani 1 2 d S T P . .
H12A H 0.545949 0.817141 0.737640 0.082 Uiso 0.5 1 calc R U P B -1
H12B H 0.505520 0.817141 0.802786 0.082 Uiso 0.5 1 calc R U P B -1
H12C H 0.448531 0.817141 0.709574 0.082 Uiso 0.5 1 calc R U P B -1
B1 B 0.3746(3) 0.2248(5) 0.3872(4) 0.0463(12) Uani 1 1 d . . . . .
C13 C 0.6664(13) 0.201(2) 0.5675(14) 0.156(9) Uani 0.5 1 d D U P C -1
H13A H 0.615804 0.248118 0.546464 0.235 Uiso 0.5 1 calc R U P C -1
H13B H 0.696602 0.221154 0.623869 0.235 Uiso 0.5 1 calc R U P C -1
H13C H 0.652940 0.115368 0.562619 0.235 Uiso 0.5 1 calc R U P C -1
C14 C 0.7179(7) 0.2292(11) 0.5210(7) 0.072(3) Uani 0.5 1 d D U P C -1
C15 C 0.6843(11) 0.216(2) 0.4396(8) 0.091(5) Uani 0.5 1 d D U P C -1
H15 H 0.628914 0.191095 0.414502 0.109 Uiso 0.5 1 calc R U P C -1
C16 C 0.7290(10) 0.2387(15) 0.3929(7) 0.101(4) Uani 0.5 1 d D U P C -1
H16 H 0.706647 0.226488 0.336685 0.122 Uiso 0.5 1 calc R U P C -1
C17 C 0.8059(9) 0.2788(17) 0.4319(9) 0.097(4) Uani 0.5 1 d D U P C -1
H17 H 0.837548 0.297830 0.401469 0.116 Uiso 0.5 1 calc R U P C -1
C18 C 0.8410(8) 0.2936(16) 0.5132(9) 0.103(4) Uani 0.5 1 d D U P C -1
H18 H 0.895642 0.321767 0.537834 0.124 Uiso 0.5 1 calc R U P C -1
C19 C 0.7968(9) 0.2676(19) 0.5585(10) 0.086(4) Uani 0.5 1 d D U P C -1
H19 H 0.820430 0.276014 0.615002 0.103 Uiso 0.5 1 calc R U 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 Pd1 2.5058(6) 2_656 ?
Pd1 Pd2 2.8694(5) . ?
Pd1 N1 2.096(4) . ?
Pd1 C1 2.156(4) . ?
Pd1 C2 2.314(4) . ?
Pd1 C3 2.322(4) 2_656 ?
Pd1 C4 2.152(4) 2_656 ?
Pd2 N2 2.087(6) . ?
Pd2 C5 2.383(4) . ?
Pd2 C5 2.383(4) 2_656 ?
Pd2 C6 2.269(4) 2_656 ?
Pd2 C6 2.269(4) . ?
F1 B1 1.361(6) . ?
F2 B1 1.379(6) . ?
F3 B1 1.382(6) . ?
F4 B1 1.377(7) . ?
N1 C9 1.134(5) . ?
N2 C11 1.142(8) . ?
C1 H1 0.9500 . ?
C1 C2 1.406(7) . ?
C1 C5 1.471(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.438(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.406(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.482(5) . ?
C5 C6 1.404(6) . ?
C6 C7 1.504(6) . ?
C6 C8 1.520(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.455(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.475(9) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C14 1.496(15) . ?
C14 C15 1.370(10) . ?
C14 C19 1.366(10) . ?
C15 H15 0.9500 . ?
C15 C16 1.388(11) . ?
C16 H16 0.9500 . ?
C16 C17 1.348(11) . ?
C17 H17 0.9500 . ?
C17 C18 1.371(11) . ?
C18 H18 0.9500 . ?
C18 C19 1.368(11) . ?
C19 H19 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Pd1 Pd1 Pd2 64.111(8) 2_656 . ?
N1 Pd1 Pd1 172.74(11) . 2_656 ?
N1 Pd1 Pd2 123.15(11) . . ?
N1 Pd1 C1 94.00(16) . . ?
N1 Pd1 C2 100.41(16) . . ?
N1 Pd1 C3 100.83(16) . 2_656 ?
N1 Pd1 C4 93.52(16) . 2_656 ?
C1 Pd1 Pd1 87.68(12) . 2_656 ?
C1 Pd1 Pd2 76.08(12) . . ?
C1 Pd1 C2 36.45(17) . . ?
C1 Pd1 C3 162.77(16) . 2_656 ?
C2 Pd1 Pd1 76.83(11) . 2_656 ?
C2 Pd1 Pd2 102.23(11) . . ?
C2 Pd1 C3 130.48(16) . 2_656 ?
C3 Pd1 Pd1 76.53(11) 2_656 2_656 ?
C3 Pd1 Pd2 102.49(12) 2_656 . ?
C4 Pd1 Pd1 88.26(11) 2_656 2_656 ?
C4 Pd1 Pd2 77.10(12) 2_656 . ?
C4 Pd1 C1 151.84(19) 2_656 . ?
C4 Pd1 C2 163.42(17) 2_656 . ?
C4 Pd1 C3 36.38(17) 2_656 2_656 ?
Pd1 Pd2 Pd1 51.780(15) . 2_656 ?
N2 Pd2 Pd1 154.110(8) . 2_656 ?
N2 Pd2 Pd1 154.110(8) . . ?
N2 Pd2 C5 119.45(10) . . ?
N2 Pd2 C5 119.44(10) . 2_656 ?
N2 Pd2 C6 84.42(11) . 2_656 ?
N2 Pd2 C6 84.42(11) . . ?
C5 Pd2 Pd1 63.57(10) . 2_656 ?
C5 Pd2 Pd1 63.57(10) 2_656 . ?
C5 Pd2 Pd1 63.94(10) 2_656 2_656 ?
C5 Pd2 Pd1 63.94(10) . . ?
C5 Pd2 C5 121.1(2) . 2_656 ?
C6 Pd2 Pd1 94.79(11) 2_656 . ?
C6 Pd2 Pd1 95.25(11) 2_656 2_656 ?
C6 Pd2 Pd1 94.79(11) . 2_656 ?
C6 Pd2 Pd1 95.25(11) . . ?
C6 Pd2 C5 35.02(14) 2_656 2_656 ?
C6 Pd2 C5 156.13(16) . 2_656 ?
C6 Pd2 C5 35.02(14) . . ?
C6 Pd2 C5 156.13(17) 2_656 . ?
C6 Pd2 C6 168.8(2) 2_656 . ?
C9 N1 Pd1 175.3(4) . . ?
C11 N2 Pd2 180.0 . . ?
Pd1 C1 H1 91.8 . . ?
C2 C1 Pd1 77.9(3) . . ?
C2 C1 H1 125.9 . . ?
C2 C1 C5 108.3(4) . . ?
C5 C1 Pd1 99.9(3) . . ?
C5 C1 H1 125.9 . . ?
Pd1 C2 H2 99.0 . . ?
C1 C2 Pd1 65.7(2) . . ?
C1 C2 H2 125.5 . . ?
C1 C2 C3 109.0(4) . . ?
C3 C2 Pd1 103.4(3) . . ?
C3 C2 H2 125.5 . . ?
Pd1 C3 H3 99.4 2_656 . ?
C2 C3 Pd1 103.3(3) . 2_656 ?
C2 C3 H3 125.5 . . ?
C4 C3 Pd1 65.2(2) . 2_656 ?
C4 C3 C2 109.0(4) . . ?
C4 C3 H3 125.5 . . ?
Pd1 C4 H4 92.1 2_656 . ?
C3 C4 Pd1 78.4(2) . 2_656 ?
C3 C4 H4 126.0 . . ?
C3 C4 C5 108.0(4) . . ?
C5 C4 Pd1 99.0(2) . 2_656 ?
C5 C4 H4 126.0 . . ?
C1 C5 Pd2 107.1(2) . . ?
C1 C5 C4 105.7(3) . . ?
C4 C5 Pd2 108.4(2) . . ?
C6 C5 Pd2 68.0(2) . . ?
C6 C5 C1 126.3(4) . . ?
C6 C5 C4 127.1(4) . . ?
C5 C6 Pd2 77.0(3) . . ?
C5 C6 C7 119.9(4) . . ?
C5 C6 C8 119.4(4) . . ?
C7 C6 Pd2 109.0(3) . . ?
C7 C6 C8 114.7(4) . . ?
C8 C6 Pd2 108.4(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C9 C10 178.2(5) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
N2 C11 C12 180.0 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
F1 B1 F2 108.2(5) . . ?
F1 B1 F3 110.4(5) . . ?
F1 B1 F4 108.0(5) . . ?
F2 B1 F3 111.2(5) . . ?
F4 B1 F2 111.2(5) . . ?
F4 B1 F3 107.7(5) . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
C15 C14 C13 118.6(12) . . ?
C19 C14 C13 120.9(12) . . ?
C19 C14 C15 120.5(10) . . ?
C14 C15 H15 119.2 . . ?
C14 C15 C16 121.7(11) . . ?
C16 C15 H15 119.2 . . ?
C15 C16 H16 122.0 . . ?
C17 C16 C15 116.1(11) . . ?
C17 C16 H16 122.0 . . ?
C16 C17 H17 118.2 . . ?
C16 C17 C18 123.5(11) . . ?
C18 C17 H17 118.2 . . ?
C17 C18 H18 120.2 . . ?
C19 C18 C17 119.6(12) . . ?
C19 C18 H18 120.2 . . ?
C14 C19 C18 118.7(12) . . ?
C14 C19 H19 120.7 . . ?
C18 C19 H19 120.7 . . ?

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 C1 C2 C3 -96.5(3) . . . . ?
Pd1 C1 C5 Pd2 -34.9(3) . . . . ?
Pd1 C1 C5 C4 80.5(3) . . . . ?
Pd1 C1 C5 C6 -109.9(4) . . . . ?
Pd1 C2 C3 Pd1 -0.9(3) . . . 2_656 ?
Pd1 C2 C3 C4 -68.8(4) . . . . ?
Pd1 C3 C4 C5 -95.8(3) 2_656 . . . ?
Pd1 C4 C5 Pd2 33.6(3) 2_656 . . . ?
Pd1 C4 C5 C1 -81.0(3) 2_656 . . . ?
Pd1 C4 C5 C6 109.5(4) 2_656 . . . ?
Pd2 C5 C6 C7 -104.6(4) . . . . ?
Pd2 C5 C6 C8 104.0(4) . . . . ?
C1 C2 C3 Pd1 67.7(4) . . . 2_656 ?
C1 C2 C3 C4 -0.3(5) . . . . ?
C1 C5 C6 Pd2 95.6(4) . . . . ?
C1 C5 C6 C7 -9.0(7) . . . . ?
C1 C5 C6 C8 -160.4(4) . . . . ?
C2 C1 C5 Pd2 -115.3(3) . . . . ?
C2 C1 C5 C4 0.1(4) . . . . ?
C2 C1 C5 C6 169.7(4) . . . . ?
C2 C3 C4 Pd1 96.2(3) . . . 2_656 ?
C2 C3 C4 C5 0.4(5) . . . . ?
C3 C4 C5 Pd2 114.3(3) . . . . ?
C3 C4 C5 C1 -0.3(4) . . . . ?
C3 C4 C5 C6 -169.8(4) . . . . ?
C4 C5 C6 Pd2 -97.0(4) . . . . ?
C4 C5 C6 C7 158.5(4) . . . . ?
C4 C5 C6 C8 7.0(7) . . . . ?
C5 C1 C2 Pd1 96.6(3) . . . . ?
C5 C1 C2 C3 0.1(5) . . . . ?
C13 C14 C15 C16 -178.9(16) . . . . ?
C13 C14 C19 C18 -179.2(16) . . . . ?
C14 C15 C16 C17 -3(3) . . . . ?
C15 C14 C19 C18 1(3) . . . . ?
C15 C16 C17 C18 2(3) . . . . ?
C16 C17 C18 C19 0(3) . . . . ?
C17 C18 C19 C14 -1(3) . . . . ?
C19 C14 C15 C16 1(3) . . . . ?

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

data_shelxl_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2211538'
loop_
_audit_author_name
_audit_author_address
'Koji Yamamoto'
;National Defense Academy
Japan
;
_audit_update_record             
;
2022-12-07 deposited with the CCDC.	2022-12-23 downloaded from the CCDC.
;
_audit_creation_date             2022-12-02
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.11.02 svn.ra8b101fa for OlexSys, GUI svn.r6635)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_vrf_PLAT910_shelxl              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         12 Note
RESPONSE: Some of the FCF reflections below theta minimum were missing
due to obstruction from the beam stop.
;
_chemical_formula_moiety         'C40 H34 N2 Pd3, 2(B F4), C H3 N O2, C3.5 H3.5'
_chemical_formula_sum            'C44.50 H40.50 B2 F8 N3 O2 Pd3'
_chemical_formula_weight         1142.12
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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                   13.6501(7)
_cell_length_b                   13.9198(7)
_cell_length_c                   14.6715(6)
_cell_angle_alpha                116.090(4)
_cell_angle_beta                 97.842(3)
_cell_angle_gamma                110.6135(15)
_cell_volume                     2198.2(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    42667
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.02
_shelx_estimated_absorpt_T_max   0.747
_shelx_estimated_absorpt_T_min   0.683
_exptl_absorpt_coefficient_mu    1.289
_exptl_absorpt_correction_T_max  0.734
_exptl_absorpt_correction_T_min  0.530
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1129
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1261
_diffrn_reflns_av_unetI/netI     0.0901
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            52958
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.471
_diffrn_reflns_theta_min         3.024
_diffrn_ambient_temperature      153.15
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9349
_reflns_number_total             10046
_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       'RAPID AUTO (Rigaku, ????)'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO (Rigaku, ????)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_refine_diff_density_max         1.139
_refine_diff_density_min         -0.968
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         10046
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0435
_refine_ls_restrained_S_all      1.058
_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)+(0.0382P)²+2.8286P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1149
_refine_ls_wR_factor_ref         0.1169
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H) groups
2. Others
 Fixed Sof: C45(0.5) H45A(0.5) H45B(0.5) H45C(0.5)
3.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21),
  C22(H22), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32),
 C33(H33), C34(H34), C35(H35), C36(H36), C43(H43), C44(H44)
3.b Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C45(H45A,H45B,
 H45C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_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 0.75033(2) 0.30216(2) 0.68765(2) 0.01903(8) Uani 1 1 d . . . . .
Pd2 Pd 0.72759(2) 0.22128(2) 0.80979(2) 0.01937(8) Uani 1 1 d . . . . .
Pd3 Pd 0.86968(2) 0.17351(2) 0.68748(2) 0.01918(8) Uani 1 1 d . . . . .
F1 F 0.5469(5) 0.1851(6) 1.3472(6) 0.179(3) Uani 1 1 d . . . . .
F2 F 0.5667(5) 0.2021(5) 1.2018(6) 0.166(3) Uani 1 1 d . . . . .
F3 F 0.5619(4) 0.3447(3) 1.3444(4) 0.1131(16) Uani 1 1 d . . . . .
F4 F 0.4103(4) 0.1668(4) 1.2380(4) 0.1224(18) Uani 1 1 d . . . . .
F5 F -0.0527(3) 0.3481(4) 1.2999(3) 0.0880(11) Uani 1 1 d . . . . .
F6 F -0.0723(2) 0.1682(2) 1.1730(2) 0.0571(7) Uani 1 1 d . . . . .
F7 F 0.0875(2) 0.3386(3) 1.2359(3) 0.0648(8) Uani 1 1 d . . . . .
F8 F -0.0723(3) 0.3040(2) 1.1286(2) 0.0571(7) Uani 1 1 d . . . . .
O1 O 0.5292(5) 0.6234(5) 1.4167(5) 0.121(2) Uani 1 1 d . . . . .
O2 O 0.3938(6) 0.5423(6) 1.2744(6) 0.117(2) Uani 1 1 d . . . . .
N1 N 0.7751(3) 0.3762(3) 0.5907(2) 0.0307(6) Uani 1 1 d . . . . .
N2 N 0.6995(3) 0.1526(3) 0.9101(3) 0.0334(7) Uani 1 1 d . . . . .
N3 N 0.4397(5) 0.5473(5) 1.3573(6) 0.0800(15) Uani 1 1 d . . . . .
C1 C 0.6194(3) 0.1298(3) 0.5524(3) 0.0233(6) Uani 1 1 d . . . . .
H1 H 0.631811 0.147082 0.497886 0.028 Uiso 1 1 calc R U . . .
C2 C 0.5582(3) 0.1668(3) 0.6177(3) 0.0259(7) Uani 1 1 d . . . . .
H2 H 0.525664 0.216875 0.617370 0.031 Uiso 1 1 calc R U . . .
C3 C 0.5529(3) 0.1163(3) 0.6854(3) 0.0263(7) Uani 1 1 d . . . . .
H3 H 0.513933 0.125166 0.735064 0.032 Uiso 1 1 calc R U . . .
C4 C 0.6148(3) 0.0519(3) 0.6658(3) 0.0235(6) Uani 1 1 d . . . . .
H4 H 0.625136 0.010371 0.700121 0.028 Uiso 1 1 calc R U . . .
C5 C 0.6611(2) 0.0600(3) 0.5823(2) 0.0207(6) Uani 1 1 d . . . . .
C6 C 0.7332(2) 0.0166(3) 0.5396(2) 0.0205(6) Uani 1 1 d . . . . .
C7 C 0.7879(3) -0.0384(3) 0.5801(2) 0.0221(6) Uani 1 1 d . . . . .
C8 C 0.8986(3) -0.0090(3) 0.5815(3) 0.0248(6) Uani 1 1 d . . . . .
H8 H 0.929114 0.034654 0.548894 0.030 Uiso 1 1 calc R U . . .
C9 C 0.9630(3) -0.0429(3) 0.6296(3) 0.0311(7) Uani 1 1 d . . . . .
H9 H 1.037830 -0.020863 0.631321 0.037 Uiso 1 1 calc R U . . .
C10 C 0.9193(4) -0.1087(4) 0.6752(3) 0.0394(9) Uani 1 1 d . . . . .
H10 H 0.963614 -0.131919 0.708387 0.047 Uiso 1 1 calc R U . . .
C11 C 0.8084(4) -0.1410(4) 0.6720(4) 0.0418(9) Uani 1 1 d . . . . .
H11 H 0.778031 -0.187141 0.702543 0.050 Uiso 1 1 calc R U . . .
C12 C 0.7432(3) -0.1073(3) 0.6257(3) 0.0306(7) Uani 1 1 d . . . . .
H12 H 0.668412 -0.130129 0.624323 0.037 Uiso 1 1 calc R U . . .
C13 C 0.7479(3) 0.0131(3) 0.4382(3) 0.0218(6) Uani 1 1 d . . . . .
C14 C 0.7973(3) 0.1163(3) 0.4337(3) 0.0308(7) Uani 1 1 d . . . . .
H14 H 0.825345 0.193744 0.497007 0.037 Uiso 1 1 calc R U . . .
C15 C 0.8058(4) 0.1068(4) 0.3367(3) 0.0386(9) Uani 1 1 d . . . . .
H15 H 0.838291 0.177244 0.333371 0.046 Uiso 1 1 calc R U . . .
C16 C 0.7665(3) -0.0065(4) 0.2451(3) 0.0392(9) Uani 1 1 d . . . . .
H16 H 0.772416 -0.013469 0.178951 0.047 Uiso 1 1 calc R U . . .
C17 C 0.7184(3) -0.1098(4) 0.2495(3) 0.0332(8) Uani 1 1 d . . . . .
H17 H 0.691570 -0.187139 0.186384 0.040 Uiso 1 1 calc R U . . .
C18 C 0.7095(3) -0.1002(3) 0.3455(3) 0.0251(6) Uani 1 1 d . . . . .
H18 H 0.677077 -0.170935 0.348361 0.030 Uiso 1 1 calc R U . . .
C19 C 0.9222(3) 0.4262(3) 0.7994(3) 0.0214(6) Uani 1 1 d . . . . .
H19 H 0.944325 0.439869 0.745738 0.026 Uiso 1 1 calc R U . . .
C20 C 0.8548(3) 0.4683(3) 0.8533(2) 0.0234(6) Uani 1 1 d . . . . .
H20 H 0.825478 0.517116 0.843623 0.028 Uiso 1 1 calc R U . . .
C21 C 0.8381(3) 0.4249(3) 0.9255(3) 0.0235(6) Uani 1 1 d . . . . .
H21 H 0.794320 0.439348 0.970146 0.028 Uiso 1 1 calc R U . . .
C22 C 0.8957(3) 0.3586(3) 0.9199(2) 0.0216(6) Uani 1 1 d . . . . .
H22 H 0.897885 0.320941 0.960168 0.026 Uiso 1 1 calc R U . . .
C23 C 0.9529(2) 0.3566(3) 0.8408(2) 0.0190(6) Uani 1 1 d . . . . .
C24 C 1.0313(2) 0.3136(3) 0.8210(2) 0.0201(6) Uani 1 1 d . . . . .
C25 C 1.0670(3) 0.2618(3) 0.8814(2) 0.0220(6) Uani 1 1 d . . . . .
C26 C 0.9896(3) 0.1753(3) 0.8948(3) 0.0315(7) Uani 1 1 d . . . . .
H26 H 0.912004 0.145259 0.861445 0.038 Uiso 1 1 calc R U . . .
C27 C 1.0247(4) 0.1330(4) 0.9560(3) 0.0409(9) Uani 1 1 d . . . . .
H27 H 0.971301 0.073616 0.963403 0.049 Uiso 1 1 calc R U . . .
C28 C 1.1369(4) 0.1771(4) 1.0060(3) 0.0441(10) Uani 1 1 d . . . . .
H28 H 1.160942 0.148976 1.048737 0.053 Uiso 1 1 calc R U . . .
C29 C 1.2148(3) 0.2626(4) 0.9939(3) 0.0380(8) Uani 1 1 d . . . . .
H29 H 1.292220 0.293446 1.028892 0.046 Uiso 1 1 calc R U . . .
C30 C 1.1802(3) 0.3030(3) 0.9311(3) 0.0267(7) Uani 1 1 d . . . . .
H30 H 1.234281 0.359801 0.921702 0.032 Uiso 1 1 calc R U . . .
C31 C 1.1104(2) 0.3587(3) 0.7697(2) 0.0206(6) Uani 1 1 d . . . . .
C32 C 1.1424(3) 0.2818(3) 0.6958(3) 0.0261(7) Uani 1 1 d . . . . .
H32 H 1.111744 0.199580 0.675642 0.031 Uiso 1 1 calc R U . . .
C33 C 1.2181(3) 0.3234(3) 0.6516(3) 0.0316(7) Uani 1 1 d . . . . .
H33 H 1.236484 0.269186 0.599035 0.038 Uiso 1 1 calc R U . . .
C34 C 1.2668(3) 0.4441(3) 0.6841(3) 0.0320(8) Uani 1 1 d . . . . .
H34 H 1.320820 0.473457 0.655842 0.038 Uiso 1 1 calc R U . . .
C35 C 1.2371(3) 0.5217(3) 0.7575(3) 0.0319(8) Uani 1 1 d . . . . .
H35 H 1.269783 0.604293 0.778788 0.038 Uiso 1 1 calc R U . . .
C36 C 1.1597(3) 0.4800(3) 0.8005(3) 0.0236(6) Uani 1 1 d . . . . .
H36 H 1.140002 0.534361 0.851399 0.028 Uiso 1 1 calc R U . . .
C37 C 0.8018(3) 0.4183(4) 0.5413(3) 0.0353(8) Uani 1 1 d . . . . .
C38 C 0.8353(5) 0.4724(6) 0.4787(5) 0.0711(16) Uani 1 1 d . . . . .
H38A H 0.878284 0.560226 0.527063 0.085 Uiso 1 1 calc R U . . .
H38B H 0.768807 0.452636 0.424907 0.085 Uiso 1 1 calc R U . . .
H38C H 0.881482 0.440959 0.441872 0.085 Uiso 1 1 calc R U . . .
C39 C 0.6858(3) 0.1110(4) 0.9621(3) 0.0366(8) Uani 1 1 d . . . . .
C40 C 0.6688(4) 0.0570(5) 1.0267(4) 0.0575(13) Uani 1 1 d . . . . .
H40A H 0.739638 0.064360 1.061859 0.069 Uiso 1 1 calc R U . . .
H40B H 0.614109 -0.028493 0.980136 0.069 Uiso 1 1 calc R U . . .
H40C H 0.640982 0.098459 1.081955 0.069 Uiso 1 1 calc R U . . .
C41 C 0.3749(6) 0.4498(6) 1.3727(7) 0.093(2) Uani 1 1 d . . . . .
H41A H 0.374311 0.484389 1.446856 0.111 Uiso 1 1 calc R U . . .
H41B H 0.408958 0.395911 1.359890 0.111 Uiso 1 1 calc R U . . .
H41C H 0.298186 0.404107 1.321588 0.111 Uiso 1 1 calc R U . . .
C42 C 0.5262(7) 0.4118(8) 0.9990(8) 0.112(3) Uani 1 1 d . . . . .
C43 C 0.5089(6) 0.4892(8) 1.0875(6) 0.101(3) Uani 1 1 d . . . . .
H43 H 0.515122 0.480646 1.148495 0.121 Uiso 1 1 calc R U . . .
C44 C 0.4840(8) 0.5752(9) 1.0909(8) 0.130(4) Uani 1 1 d . . . . .
H44 H 0.473379 0.626703 1.153155 0.156 Uiso 1 1 calc R U . . .
C45 C 0.5432(10) 0.3249(14) 0.9919(12) 0.094(5) Uani 0.5 1 d . . P . .
H45A H 0.601567 0.321232 0.960365 0.113 Uiso 0.5 1 calc R U P . .
H45B H 0.474118 0.248858 0.945716 0.113 Uiso 0.5 1 calc R U P . .
H45C H 0.566963 0.337683 1.064178 0.113 Uiso 0.5 1 calc R U P . .
B1 B 0.5226(6) 0.2260(6) 1.2823(7) 0.072(2) Uani 1 1 d . . . . .
B2 B -0.0267(4) 0.2901(4) 1.2094(4) 0.0399(10) Uani 1 1 d . . . . .


_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 Pd2 2.5010(3) . ?
Pd1 Pd3 2.8128(3) . ?
Pd1 N1 2.092(3) . ?
Pd1 C1 2.171(3) . ?
Pd1 C2 2.359(3) . ?
Pd1 C19 2.187(3) . ?
Pd1 C20 2.253(3) . ?
Pd2 Pd3 2.8691(3) . ?
Pd2 N2 2.089(3) . ?
Pd2 C3 2.273(3) . ?
Pd2 C4 2.137(3) . ?
Pd2 C21 2.291(3) . ?
Pd2 C22 2.171(3) . ?
Pd3 C5 2.545(3) . ?
Pd3 C6 2.194(3) . ?
Pd3 C7 2.354(3) . ?
Pd3 C8 2.535(3) . ?
Pd3 C23 2.251(3) . ?
Pd3 C24 2.223(3) . ?
F1 B1 1.366(10) . ?
F2 B1 1.362(8) . ?
F3 B1 1.330(8) . ?
F4 B1 1.349(8) . ?
F5 B2 1.388(6) . ?
F6 B2 1.385(5) . ?
F7 B2 1.378(6) . ?
F8 B2 1.385(5) . ?
O1 N3 1.166(8) . ?
O2 N3 1.249(8) . ?
N1 C37 1.138(5) . ?
N2 C39 1.141(5) . ?
N3 C41 1.468(8) . ?
C1 H1 0.9500 . ?
C1 C2 1.403(5) . ?
C1 C5 1.469(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.444(5) . ?
C3 H3 0.9500 . ?
C3 C4 1.404(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.482(4) . ?
C5 C6 1.407(4) . ?
C6 C7 1.475(4) . ?
C6 C13 1.509(4) . ?
C7 C8 1.415(4) . ?
C7 C12 1.416(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.383(5) . ?
C9 H9 0.9500 . ?
C9 C10 1.380(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.406(6) . ?
C11 H11 0.9500 . ?
C11 C12 1.372(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.393(5) . ?
C13 C18 1.396(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.395(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.390(6) . ?
C17 H17 0.9500 . ?
C17 C18 1.381(5) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.409(5) . ?
C19 C23 1.488(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.439(5) . ?
C21 H21 0.9500 . ?
C21 C22 1.393(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.481(4) . ?
C23 C24 1.405(4) . ?
C24 C25 1.495(4) . ?
C24 C31 1.511(4) . ?
C25 C26 1.405(5) . ?
C25 C30 1.396(5) . ?
C26 H26 0.9500 . ?
C26 C27 1.390(5) . ?
C27 H27 0.9500 . ?
C27 C28 1.377(6) . ?
C28 H28 0.9500 . ?
C28 C29 1.387(6) . ?
C29 H29 0.9500 . ?
C29 C30 1.384(5) . ?
C30 H30 0.9500 . ?
C31 C32 1.396(5) . ?
C31 C36 1.398(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.384(5) . ?
C33 H33 0.9500 . ?
C33 C34 1.384(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.377(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.388(5) . ?
C36 H36 0.9500 . ?
C37 C38 1.449(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.442(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.390(14) . ?
C42 C44 1.403(12) 2_667 ?
C42 C45 1.274(17) . ?
C43 H43 0.9500 . ?
C43 C44 1.338(14) . ?
C44 H44 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
Pd2 Pd1 Pd3 65.050(9) . . ?
N1 Pd1 Pd2 177.64(9) . . ?
N1 Pd1 Pd3 114.84(9) . . ?
N1 Pd1 C1 92.22(12) . . ?
N1 Pd1 C2 106.07(12) . . ?
N1 Pd1 C19 91.23(12) . . ?
N1 Pd1 C20 100.66(12) . . ?
C1 Pd1 Pd2 90.12(9) . . ?
C1 Pd1 Pd3 85.19(9) . . ?
C1 Pd1 C2 35.77(12) . . ?
C1 Pd1 C19 153.51(12) . . ?
C1 Pd1 C20 163.88(12) . . ?
C2 Pd1 Pd2 76.05(9) . . ?
C2 Pd1 Pd3 108.02(9) . . ?
C19 Pd1 Pd2 86.54(8) . . ?
C19 Pd1 Pd3 69.59(9) . . ?
C19 Pd1 C2 161.28(12) . . ?
C19 Pd1 C20 36.98(12) . . ?
C20 Pd1 Pd2 77.08(8) . . ?
C20 Pd1 Pd3 97.94(9) . . ?
C20 Pd1 C2 129.55(12) . . ?
Pd1 Pd2 Pd3 62.732(9) . . ?
N2 Pd2 Pd1 176.78(9) . . ?
N2 Pd2 Pd3 119.98(9) . . ?
N2 Pd2 C3 99.85(12) . . ?
N2 Pd2 C4 93.40(13) . . ?
N2 Pd2 C21 104.98(12) . . ?
N2 Pd2 C22 92.95(12) . . ?
C3 Pd2 Pd1 77.43(9) . . ?
C3 Pd2 Pd3 105.35(9) . . ?
C3 Pd2 C21 130.56(12) . . ?
C4 Pd2 Pd1 85.46(9) . . ?
C4 Pd2 Pd3 77.52(9) . . ?
C4 Pd2 C3 36.97(12) . . ?
C4 Pd2 C21 160.54(13) . . ?
C4 Pd2 C22 151.08(12) . . ?
C21 Pd2 Pd1 75.84(8) . . ?
C21 Pd2 Pd3 98.17(8) . . ?
C22 Pd2 Pd1 89.49(8) . . ?
C22 Pd2 Pd3 74.87(8) . . ?
C22 Pd2 C3 164.69(13) . . ?
C22 Pd2 C21 36.25(12) . . ?
Pd1 Pd3 Pd2 52.218(8) . . ?
C5 Pd3 Pd1 60.09(7) . . ?
C5 Pd3 Pd2 63.34(7) . . ?
C6 Pd3 Pd1 87.49(9) . . ?
C6 Pd3 Pd2 95.00(8) . . ?
C6 Pd3 C5 33.52(11) . . ?
C6 Pd3 C7 37.66(11) . . ?
C6 Pd3 C8 61.80(11) . . ?
C6 Pd3 C23 156.17(12) . . ?
C6 Pd3 C24 167.01(12) . . ?
C7 Pd3 Pd1 122.52(8) . . ?
C7 Pd3 Pd2 104.84(8) . . ?
C7 Pd3 C5 62.66(10) . . ?
C7 Pd3 C8 33.38(10) . . ?
C8 Pd3 Pd1 147.60(7) . . ?
C8 Pd3 Pd2 134.76(7) . . ?
C8 Pd3 C5 93.22(10) . . ?
C23 Pd3 Pd1 69.75(8) . . ?
C23 Pd3 Pd2 65.78(8) . . ?
C23 Pd3 C5 123.25(11) . . ?
C23 Pd3 C7 157.00(11) . . ?
C23 Pd3 C8 141.84(11) . . ?
C24 Pd3 Pd1 103.69(8) . . ?
C24 Pd3 Pd2 97.09(8) . . ?
C24 Pd3 C5 159.45(11) . . ?
C24 Pd3 C7 133.17(11) . . ?
C24 Pd3 C8 105.88(11) . . ?
C24 Pd3 C23 36.59(11) . . ?
C37 N1 Pd1 171.5(3) . . ?
C39 N2 Pd2 176.7(3) . . ?
O1 N3 O2 121.7(7) . . ?
O1 N3 C41 122.7(8) . . ?
O2 N3 C41 115.6(7) . . ?
Pd1 C1 H1 96.1 . . ?
C2 C1 Pd1 79.45(19) . . ?
C2 C1 H1 125.7 . . ?
C2 C1 C5 108.7(3) . . ?
C5 C1 Pd1 93.39(19) . . ?
C5 C1 H1 125.7 . . ?
Pd1 C2 H2 101.7 . . ?
C1 C2 Pd1 64.79(17) . . ?
C1 C2 H2 125.6 . . ?
C1 C2 C3 108.7(3) . . ?
C3 C2 Pd1 101.0(2) . . ?
C3 C2 H2 125.6 . . ?
Pd2 C3 H3 96.9 . . ?
C2 C3 Pd2 105.2(2) . . ?
C2 C3 H3 125.6 . . ?
C4 C3 Pd2 66.27(18) . . ?
C4 C3 C2 108.9(3) . . ?
C4 C3 H3 125.6 . . ?
Pd2 C4 H4 90.5 . . ?
C3 C4 Pd2 76.77(19) . . ?
C3 C4 H4 125.9 . . ?
C3 C4 C5 108.2(3) . . ?
C5 C4 Pd2 102.67(19) . . ?
C5 C4 H4 125.9 . . ?
C1 C5 Pd3 113.4(2) . . ?
C1 C5 C4 105.5(3) . . ?
C4 C5 Pd3 101.31(19) . . ?
C6 C5 Pd3 59.42(16) . . ?
C6 C5 C1 124.4(3) . . ?
C6 C5 C4 130.0(3) . . ?
C5 C6 Pd3 87.06(18) . . ?
C5 C6 C7 124.6(3) . . ?
C5 C6 C13 118.9(3) . . ?
C7 C6 Pd3 77.08(17) . . ?
C7 C6 C13 116.2(3) . . ?
C13 C6 Pd3 112.9(2) . . ?
C6 C7 Pd3 65.27(16) . . ?
C8 C7 Pd3 80.35(18) . . ?
C8 C7 C6 115.6(3) . . ?
C8 C7 C12 118.3(3) . . ?
C12 C7 Pd3 119.1(2) . . ?
C12 C7 C6 125.8(3) . . ?
Pd3 C8 H8 81.6 . . ?
C7 C8 Pd3 66.26(17) . . ?
C7 C8 H8 119.6 . . ?
C9 C8 Pd3 123.1(2) . . ?
C9 C8 C7 120.9(3) . . ?
C9 C8 H8 119.6 . . ?
C8 C9 H9 119.8 . . ?
C10 C9 C8 120.4(3) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.4 . . ?
C9 C10 C11 119.2(3) . . ?
C11 C10 H10 120.4 . . ?
C10 C11 H11 119.2 . . ?
C12 C11 C10 121.5(3) . . ?
C12 C11 H11 119.2 . . ?
C7 C12 H12 120.2 . . ?
C11 C12 C7 119.6(3) . . ?
C11 C12 H12 120.2 . . ?
C14 C13 C6 123.2(3) . . ?
C14 C13 C18 119.4(3) . . ?
C18 C13 C6 117.4(3) . . ?
C13 C14 H14 119.8 . . ?
C13 C14 C15 120.4(3) . . ?
C15 C14 H14 119.8 . . ?
C14 C15 H15 120.3 . . ?
C16 C15 C14 119.4(4) . . ?
C16 C15 H15 120.3 . . ?
C15 C16 H16 119.8 . . ?
C15 C16 C17 120.5(3) . . ?
C17 C16 H16 119.8 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0(3) . . ?
C18 C17 H17 120.0 . . ?
C13 C18 H18 119.9 . . ?
C17 C18 C13 120.3(3) . . ?
C17 C18 H18 119.9 . . ?
Pd1 C19 H19 91.4 . . ?
C20 C19 Pd1 74.08(18) . . ?
C20 C19 H19 125.8 . . ?
C20 C19 C23 108.4(3) . . ?
C23 C19 Pd1 104.23(19) . . ?
C23 C19 H19 125.8 . . ?
Pd1 C20 H20 95.9 . . ?
C19 C20 Pd1 68.95(17) . . ?
C19 C20 H20 125.8 . . ?
C19 C20 C21 108.4(3) . . ?
C21 C20 Pd1 103.9(2) . . ?
C21 C20 H20 125.8 . . ?
Pd2 C21 H21 98.1 . . ?
C20 C21 Pd2 103.1(2) . . ?
C20 C21 H21 125.1 . . ?
C22 C21 Pd2 67.15(18) . . ?
C22 C21 C20 109.8(3) . . ?
C22 C21 H21 125.1 . . ?
Pd2 C22 H22 93.0 . . ?
C21 C22 Pd2 76.60(19) . . ?
C21 C22 H22 125.7 . . ?
C21 C22 C23 108.5(3) . . ?
C23 C22 Pd2 99.78(19) . . ?
C23 C22 H22 125.7 . . ?
C19 C23 Pd3 99.64(19) . . ?
C22 C23 Pd3 111.37(19) . . ?
C22 C23 C19 104.9(3) . . ?
C24 C23 Pd3 70.60(17) . . ?
C24 C23 C19 127.4(3) . . ?
C24 C23 C22 127.1(3) . . ?
C23 C24 Pd3 72.81(17) . . ?
C23 C24 C25 121.6(3) . . ?
C23 C24 C31 118.8(3) . . ?
C25 C24 Pd3 109.2(2) . . ?
C25 C24 C31 116.1(3) . . ?
C31 C24 Pd3 106.36(19) . . ?
C26 C25 C24 122.0(3) . . ?
C30 C25 C24 120.2(3) . . ?
C30 C25 C26 117.7(3) . . ?
C25 C26 H26 119.5 . . ?
C27 C26 C25 121.0(4) . . ?
C27 C26 H26 119.5 . . ?
C26 C27 H27 120.0 . . ?
C28 C27 C26 120.1(4) . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.1 . . ?
C27 C28 C29 119.9(4) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.2(4) . . ?
C30 C29 H29 119.9 . . ?
C25 C30 H30 119.5 . . ?
C29 C30 C25 121.1(3) . . ?
C29 C30 H30 119.5 . . ?
C32 C31 C24 120.6(3) . . ?
C32 C31 C36 118.1(3) . . ?
C36 C31 C24 121.1(3) . . ?
C31 C32 H32 119.5 . . ?
C33 C32 C31 121.0(3) . . ?
C33 C32 H32 119.5 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.9(3) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0(3) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 119.8 . . ?
C34 C35 C36 120.4(3) . . ?
C36 C35 H35 119.8 . . ?
C31 C36 H36 119.7 . . ?
C35 C36 C31 120.6(3) . . ?
C35 C36 H36 119.7 . . ?
N1 C37 C38 179.6(5) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N2 C39 C40 179.1(5) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N3 C41 H41A 109.5 . . ?
N3 C41 H41B 109.5 . . ?
N3 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C44 117.9(10) . 2_667 ?
C45 C42 C43 123.9(12) . . ?
C45 C42 C44 118.0(14) . 2_667 ?
C42 C43 H43 118.4 . . ?
C44 C43 C42 123.2(9) . . ?
C44 C43 H43 118.4 . . ?
C42 C44 H44 120.5 2_667 . ?
C43 C44 C42 118.9(11) . 2_667 ?
C43 C44 H44 120.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
F2 B1 F1 114.1(7) . . ?
F3 B1 F1 107.8(7) . . ?
F3 B1 F2 108.9(5) . . ?
F3 B1 F4 112.6(6) . . ?
F4 B1 F1 104.4(5) . . ?
F4 B1 F2 109.2(7) . . ?
F6 B2 F5 109.1(4) . . ?
F6 B2 F8 108.9(4) . . ?
F7 B2 F5 109.7(4) . . ?
F7 B2 F6 109.9(4) . . ?
F7 B2 F8 110.1(4) . . ?
F8 B2 F5 109.1(4) . . ?

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 C1 C2 C3 -93.6(2) . . . . ?
Pd1 C1 C5 Pd3 -26.8(2) . . . . ?
Pd1 C1 C5 C4 83.2(2) . . . . ?
Pd1 C1 C5 C6 -94.7(3) . . . . ?
Pd1 C2 C3 Pd2 5.2(2) . . . . ?
Pd1 C2 C3 C4 -64.4(3) . . . . ?
Pd1 C19 C20 C21 98.2(2) . . . . ?
Pd1 C19 C23 Pd3 39.31(18) . . . . ?
Pd1 C19 C23 C22 -76.0(2) . . . . ?
Pd1 C19 C23 C24 112.2(3) . . . . ?
Pd1 C20 C21 Pd2 3.3(2) . . . . ?
Pd1 C20 C21 C22 73.4(3) . . . . ?
Pd2 C3 C4 C5 -99.2(2) . . . . ?
Pd2 C4 C5 Pd3 36.68(19) . . . . ?
Pd2 C4 C5 C1 -81.7(2) . . . . ?
Pd2 C4 C5 C6 96.0(3) . . . . ?
Pd2 C21 C22 C23 96.0(2) . . . . ?
Pd2 C22 C23 Pd3 -28.7(2) . . . . ?
Pd2 C22 C23 C19 78.2(2) . . . . ?
Pd2 C22 C23 C24 -110.0(3) . . . . ?
Pd3 C5 C6 C7 72.1(3) . . . . ?
Pd3 C5 C6 C13 -114.6(3) . . . . ?
Pd3 C6 C7 C8 -64.8(2) . . . . ?
Pd3 C6 C7 C12 109.1(3) . . . . ?
Pd3 C6 C13 C14 -34.1(4) . . . . ?
Pd3 C6 C13 C18 146.0(2) . . . . ?
Pd3 C7 C8 C9 115.6(3) . . . . ?
Pd3 C7 C12 C11 -93.1(4) . . . . ?
Pd3 C8 C9 C10 81.7(4) . . . . ?
Pd3 C23 C24 C25 -102.4(3) . . . . ?
Pd3 C23 C24 C31 99.6(3) . . . . ?
Pd3 C24 C25 C26 -33.4(4) . . . . ?
Pd3 C24 C25 C30 149.6(3) . . . . ?
Pd3 C24 C31 C32 -64.6(3) . . . . ?
Pd3 C24 C31 C36 120.1(3) . . . . ?
C1 C2 C3 Pd2 72.1(3) . . . . ?
C1 C2 C3 C4 2.5(4) . . . . ?
C1 C5 C6 Pd3 98.8(3) . . . . ?
C1 C5 C6 C7 170.9(3) . . . . ?
C1 C5 C6 C13 -15.8(4) . . . . ?
C2 C1 C5 Pd3 -106.8(2) . . . . ?
C2 C1 C5 C4 3.2(3) . . . . ?
C2 C1 C5 C6 -174.7(3) . . . . ?
C2 C3 C4 Pd2 98.8(2) . . . . ?
C2 C3 C4 C5 -0.4(4) . . . . ?
C3 C4 C5 Pd3 116.7(2) . . . . ?
C3 C4 C5 C1 -1.7(3) . . . . ?
C3 C4 C5 C6 176.1(3) . . . . ?
C4 C5 C6 Pd3 -78.5(3) . . . . ?
C4 C5 C6 C7 -6.4(5) . . . . ?
C4 C5 C6 C13 166.8(3) . . . . ?
C5 C1 C2 Pd1 90.0(2) . . . . ?
C5 C1 C2 C3 -3.5(3) . . . . ?
C5 C6 C7 Pd3 -77.2(3) . . . . ?
C5 C6 C7 C8 -142.0(3) . . . . ?
C5 C6 C7 C12 32.0(5) . . . . ?
C5 C6 C13 C14 65.7(4) . . . . ?
C5 C6 C13 C18 -114.3(3) . . . . ?
C6 C7 C8 Pd3 56.5(2) . . . . ?
C6 C7 C8 C9 172.1(3) . . . . ?
C6 C7 C12 C11 -172.2(3) . . . . ?
C6 C13 C14 C15 -178.3(3) . . . . ?
C6 C13 C18 C17 178.7(3) . . . . ?
C7 C6 C13 C14 -120.5(4) . . . . ?
C7 C6 C13 C18 59.6(4) . . . . ?
C7 C8 C9 C10 1.5(5) . . . . ?
C8 C7 C12 C11 1.6(5) . . . . ?
C8 C9 C10 C11 0.1(6) . . . . ?
C9 C10 C11 C12 -0.8(6) . . . . ?
C10 C11 C12 C7 -0.1(6) . . . . ?
C12 C7 C8 Pd3 -117.9(3) . . . . ?
C12 C7 C8 C9 -2.3(5) . . . . ?
C13 C6 C7 Pd3 109.4(2) . . . . ?
C13 C6 C7 C8 44.6(4) . . . . ?
C13 C6 C7 C12 -141.5(3) . . . . ?
C13 C14 C15 C16 -1.1(6) . . . . ?
C14 C13 C18 C17 -1.3(5) . . . . ?
C14 C15 C16 C17 0.3(6) . . . . ?
C15 C16 C17 C18 0.0(6) . . . . ?
C16 C17 C18 C13 0.5(5) . . . . ?
C18 C13 C14 C15 1.6(5) . . . . ?
C19 C20 C21 Pd2 -68.8(3) . . . . ?
C19 C20 C21 C22 1.4(4) . . . . ?
C19 C23 C24 Pd3 -87.4(3) . . . . ?
C19 C23 C24 C25 170.2(3) . . . . ?
C19 C23 C24 C31 12.2(5) . . . . ?
C20 C19 C23 Pd3 117.0(2) . . . . ?
C20 C19 C23 C22 1.6(3) . . . . ?
C20 C19 C23 C24 -170.2(3) . . . . ?
C20 C21 C22 Pd2 -96.3(2) . . . . ?
C20 C21 C22 C23 -0.3(4) . . . . ?
C21 C22 C23 Pd3 -107.7(2) . . . . ?
C21 C22 C23 C19 -0.8(3) . . . . ?
C21 C22 C23 C24 171.0(3) . . . . ?
C22 C23 C24 Pd3 102.6(3) . . . . ?
C22 C23 C24 C25 0.2(5) . . . . ?
C22 C23 C24 C31 -157.8(3) . . . . ?
C23 C19 C20 Pd1 -100.1(2) . . . . ?
C23 C19 C20 C21 -1.8(3) . . . . ?
C23 C24 C25 C26 47.8(4) . . . . ?
C23 C24 C25 C30 -129.2(3) . . . . ?
C23 C24 C31 C32 -143.7(3) . . . . ?
C23 C24 C31 C36 41.1(4) . . . . ?
C24 C25 C26 C27 -176.6(3) . . . . ?
C24 C25 C30 C29 175.3(3) . . . . ?
C24 C31 C32 C33 -177.5(3) . . . . ?
C24 C31 C36 C35 176.2(3) . . . . ?
C25 C24 C31 C32 57.1(4) . . . . ?
C25 C24 C31 C36 -118.2(3) . . . . ?
C25 C26 C27 C28 0.9(6) . . . . ?
C26 C25 C30 C29 -1.8(5) . . . . ?
C26 C27 C28 C29 -0.9(7) . . . . ?
C27 C28 C29 C30 -0.5(6) . . . . ?
C28 C29 C30 C25 1.9(6) . . . . ?
C30 C25 C26 C27 0.4(5) . . . . ?
C31 C24 C25 C26 -153.5(3) . . . . ?
C31 C24 C25 C30 29.5(4) . . . . ?
C31 C32 C33 C34 2.8(5) . . . . ?
C32 C31 C36 C35 0.8(5) . . . . ?
C32 C33 C34 C35 -2.3(6) . . . . ?
C33 C34 C35 C36 1.1(6) . . . . ?
C34 C35 C36 C31 -0.3(5) . . . . ?
C36 C31 C32 C33 -2.1(5) . . . . ?
C42 C43 C44 C42 0.5(13) . . . 2_667 ?
C44 C42 C43 C44 -0.5(13) 2_667 . . . ?
C45 C42 C43 C44 -175.5(10) . . . . ?

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

data_shelxl_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 2211536'
loop_
_audit_author_name
_audit_author_address
'Koji Yamamoto'
;National Defense Academy
Japan
;
_audit_update_record             
;
2022-12-07 deposited with the CCDC.	2022-12-23 downloaded from the CCDC.
;
_audit_creation_date             2022-11-28
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.11.02 svn.ra8b101fa for OlexSys, GUI svn.r6635)
;
_shelx_SHELXL_version_number     2018/3
_vrf_PLAT910_shelxl              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         13 Note
RESPONSE: Some of the FCF reflections below theta minimum were missing
 due to obstruction from the beam stop.
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H28 Cl2 Pd2, C H2 Cl2, C3 H6, 1[CH2Cl2]'
_chemical_formula_sum            'C41 H36 Cl6 Pd2'
_chemical_formula_weight         954.20
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 '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'

_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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   29.5654(7)
_cell_length_b                   12.3888(3)
_cell_length_c                   23.0650(6)
_cell_angle_alpha                90
_cell_angle_beta                 113.2426(8)
_cell_angle_gamma                90
_cell_volume                     7762.6(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    58667
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      3.00
_shelx_estimated_absorpt_T_max   0.935
_shelx_estimated_absorpt_T_min   0.610
_exptl_absorpt_coefficient_mu    1.369
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.796
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       platelet
_exptl_crystal_F_000             3808
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0600
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            83972
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.480
_diffrn_reflns_theta_min         2.999
_diffrn_ambient_temperature      123.15
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7462
_reflns_number_total             8863
_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       'RAPID AUTO (Rigaku, ????)'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO (Rigaku, ????)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.267
_refine_diff_density_min         -1.391
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.076
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         8863
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0405
_refine_ls_R_factor_gt           0.0325
_refine_ls_restrained_S_all      1.074
_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)+(0.0357P)²+13.7158P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0768
_refine_ls_wR_factor_ref         0.0815
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C1) \\sim Ueq, Uanis(Cl1) \\sim Ueq, Uanis(Cl2) \\sim Ueq: with sigma of
0.1 and sigma for terminal atoms of 0.2
3.a Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C38(H38A,H38B), C39(H39A,H39B), C40(H40A,H40B)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21),
  C22(H22), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32),
 C33(H33), C34(H34), C35(H35), C36(H36)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.31647(2) 0.63735(2) 0.35146(2) 0.02158(6) Uani 1 1 d . . . . .
Pd2 Pd 0.34207(2) 0.45586(2) 0.32462(2) 0.02144(6) Uani 1 1 d . . . . .
Cl1 Cl 0.29093(3) 0.79811(5) 0.38644(3) 0.03254(15) Uani 1 1 d . U . . .
Cl2 Cl 0.36150(3) 0.27847(5) 0.30099(3) 0.03501(16) Uani 1 1 d . U . . .
Cl3 Cl 0.61233(7) 0.07705(11) 0.68844(6) 0.1120(6) Uani 1 1 d . . . . .
Cl4 Cl 0.59007(5) 0.01823(14) 0.56009(7) 0.0962(5) Uani 1 1 d . . . . .
C1 C 0.23956(9) 0.6015(2) 0.29003(11) 0.0224(5) Uani 1 1 d . U . . .
H1 H 0.226247 0.660646 0.304276 0.027 Uiso 1 1 calc R U . . .
C2 C 0.26298(10) 0.6071(2) 0.24830(12) 0.0248(5) Uani 1 1 d . . . . .
H2 H 0.269112 0.671464 0.230239 0.030 Uiso 1 1 calc R U . . .
C3 C 0.27659(9) 0.4990(2) 0.23669(11) 0.0237(5) Uani 1 1 d . . . . .
H3 H 0.291932 0.480743 0.208770 0.028 Uiso 1 1 calc R U . . .
C4 C 0.26320(9) 0.4265(2) 0.27372(11) 0.0226(5) Uani 1 1 d . . . . .
H4 H 0.268773 0.350819 0.276127 0.027 Uiso 1 1 calc R U . . .
C5 C 0.23905(9) 0.4874(2) 0.30827(11) 0.0219(5) Uani 1 1 d . . . . .
C6 C 0.22025(9) 0.4456(2) 0.34897(11) 0.0223(5) Uani 1 1 d . . . . .
C7 C 0.18780(10) 0.5076(2) 0.37185(12) 0.0252(5) Uani 1 1 d . . . . .
C8 C 0.14945(10) 0.5717(2) 0.33163(14) 0.0301(6) Uani 1 1 d . . . . .
H8 H 0.144115 0.577637 0.288351 0.036 Uiso 1 1 calc R U . . .
C9 C 0.11912(12) 0.6269(2) 0.35445(16) 0.0385(7) Uani 1 1 d . . . . .
H9 H 0.092591 0.668885 0.326514 0.046 Uiso 1 1 calc R U . . .
C10 C 0.12727(12) 0.6210(2) 0.41781(16) 0.0391(7) Uani 1 1 d . . . . .
H10 H 0.106643 0.659664 0.433346 0.047 Uiso 1 1 calc R U . . .
C11 C 0.16540(12) 0.5588(2) 0.45830(15) 0.0368(7) Uani 1 1 d . . . . .
H11 H 0.171374 0.555824 0.501874 0.044 Uiso 1 1 calc R U . . .
C12 C 0.19500(11) 0.5008(2) 0.43549(13) 0.0304(6) Uani 1 1 d . . . . .
H12 H 0.220388 0.456031 0.463301 0.036 Uiso 1 1 calc R U . . .
C13 C 0.23165(10) 0.3322(2) 0.37146(12) 0.0239(5) Uani 1 1 d . . . . .
C14 C 0.19337(11) 0.2623(2) 0.36787(14) 0.0315(6) Uani 1 1 d . . . . .
H14 H 0.160518 0.288370 0.353085 0.038 Uiso 1 1 calc R U . . .
C15 C 0.20329(12) 0.1550(2) 0.38585(14) 0.0352(7) Uani 1 1 d . . . . .
H15 H 0.177056 0.107656 0.382275 0.042 Uiso 1 1 calc R U . . .
C16 C 0.25109(12) 0.1167(2) 0.40892(13) 0.0327(6) Uani 1 1 d . . . . .
H16 H 0.257617 0.043057 0.420789 0.039 Uiso 1 1 calc R U . . .
C17 C 0.28940(11) 0.1858(2) 0.41468(12) 0.0309(6) Uani 1 1 d . . . . .
H17 H 0.322349 0.160135 0.431425 0.037 Uiso 1 1 calc R U . . .
C18 C 0.27958(10) 0.2933(2) 0.39589(12) 0.0268(6) Uani 1 1 d . . . . .
H18 H 0.305993 0.340371 0.399850 0.032 Uiso 1 1 calc R U . . .
C19 C 0.38724(10) 0.6362(2) 0.43381(13) 0.0275(6) Uani 1 1 d . . . . .
H19 H 0.374936 0.688923 0.453761 0.033 Uiso 1 1 calc R U . . .
C20 C 0.39787(10) 0.6528(2) 0.38058(13) 0.0311(6) Uani 1 1 d . . . . .
H20 H 0.395253 0.719561 0.359187 0.037 Uiso 1 1 calc R U . . .
C21 C 0.41364(10) 0.5507(2) 0.36343(13) 0.0318(6) Uani 1 1 d . . . . .
H21 H 0.422443 0.539597 0.328479 0.038 Uiso 1 1 calc R U . . .
C22 C 0.41371(9) 0.4724(2) 0.40642(13) 0.0275(6) Uani 1 1 d . . . . .
H22 H 0.422201 0.398635 0.405514 0.033 Uiso 1 1 calc R U . . .
C23 C 0.39843(10) 0.5226(2) 0.45373(12) 0.0263(6) Uani 1 1 d . . . . .
C24 C 0.39730(9) 0.4758(2) 0.50687(12) 0.0258(5) Uani 1 1 d . . . . .
C25 C 0.37405(10) 0.5299(2) 0.54546(13) 0.0266(6) Uani 1 1 d . . . . .
C26 C 0.32789(10) 0.5796(2) 0.51751(13) 0.0289(6) Uani 1 1 d . . . . .
H26 H 0.311041 0.579394 0.472897 0.035 Uiso 1 1 calc R U . . .
C27 C 0.30652(11) 0.6294(2) 0.55467(14) 0.0331(6) Uani 1 1 d . . . . .
H27 H 0.274971 0.661898 0.535353 0.040 Uiso 1 1 calc R U . . .
C28 C 0.33107(12) 0.6316(2) 0.61948(15) 0.0345(7) Uani 1 1 d . . . . .
H28 H 0.316566 0.666407 0.644637 0.041 Uiso 1 1 calc R U . . .
C29 C 0.37687(12) 0.5832(2) 0.64793(14) 0.0349(7) Uani 1 1 d . . . . .
H29 H 0.393851 0.585575 0.692500 0.042 Uiso 1 1 calc R U . . .
C30 C 0.39790(11) 0.5314(2) 0.61152(13) 0.0305(6) Uani 1 1 d . . . . .
H30 H 0.428820 0.496464 0.631453 0.037 Uiso 1 1 calc R U . . .
C31 C 0.41900(10) 0.3671(2) 0.52800(12) 0.0271(6) Uani 1 1 d . . . . .
C32 C 0.39239(11) 0.2899(2) 0.54576(13) 0.0307(6) Uani 1 1 d . . . . .
H32 H 0.361115 0.307999 0.545566 0.037 Uiso 1 1 calc R U . . .
C33 C 0.41135(12) 0.1867(2) 0.56370(14) 0.0394(7) Uani 1 1 d . . . . .
H33 H 0.392667 0.134235 0.574713 0.047 Uiso 1 1 calc R U . . .
C34 C 0.45736(12) 0.1603(2) 0.56551(15) 0.0418(8) Uani 1 1 d . . . . .
H34 H 0.470318 0.089916 0.577780 0.050 Uiso 1 1 calc R U . . .
C35 C 0.48454(11) 0.2372(3) 0.54934(14) 0.0392(7) Uani 1 1 d . . . . .
H35 H 0.516254 0.219263 0.550941 0.047 Uiso 1 1 calc R U . . .
C36 C 0.46578(10) 0.3394(2) 0.53094(14) 0.0339(6) Uani 1 1 d . . . . .
H36 H 0.484783 0.391434 0.520178 0.041 Uiso 1 1 calc R U . . .
C37 C 0.52098(14) 0.3761(3) 0.73933(17) 0.0546(10) Uani 1 1 d . . . . .
H37A H 0.507630 0.377302 0.692648 0.066 Uiso 1 1 calc R U . . .
H37B H 0.540876 0.442262 0.754936 0.066 Uiso 1 1 calc R U . . .
C38 C 0.55239(13) 0.2820(4) 0.76216(16) 0.0551(10) Uani 1 1 d . . . . .
H38A H 0.568626 0.284880 0.808770 0.066 Uiso 1 1 calc R U . . .
H38B H 0.578387 0.283045 0.745238 0.066 Uiso 1 1 calc R U . . .
C39 C 0.5229(2) 0.1768(4) 0.7422(2) 0.0828(15) Uani 1 1 d . . . . .
H39A H 0.512742 0.166390 0.696251 0.099 Uiso 1 1 calc R U . . .
H39B H 0.544282 0.115338 0.764001 0.099 Uiso 1 1 calc R U . . .
C40 C 0.63227(15) 0.0067(3) 0.6379(2) 0.0579(10) Uani 1 1 d . . . . .
H40A H 0.636623 -0.070394 0.650193 0.069 Uiso 1 1 calc R U . . .
H40B H 0.664539 0.035417 0.641614 0.069 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 Pd2 2.5261(3) . ?
Pd1 Cl1 2.3809(7) . ?
Pd1 C1 2.198(2) . ?
Pd1 C2 2.309(2) . ?
Pd1 C19 2.202(3) . ?
Pd1 C20 2.237(3) . ?
Pd2 Cl2 2.3883(7) . ?
Pd2 C3 2.247(2) . ?
Pd2 C4 2.188(3) . ?
Pd2 C21 2.273(3) . ?
Pd2 C22 2.221(3) . ?
Cl3 C40 1.734(4) . ?
Cl4 C40 1.741(5) . ?
C1 H1 0.9500 . ?
C1 C2 1.392(4) . ?
C1 C5 1.476(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.452(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.400(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.471(3) . ?
C5 C6 1.368(3) . ?
C6 C7 1.479(4) . ?
C6 C13 1.490(4) . ?
C7 C8 1.395(4) . ?
C7 C12 1.400(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.386(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.386(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.380(5) . ?
C11 H11 0.9500 . ?
C11 C12 1.387(4) . ?
C12 H12 0.9500 . ?
C13 C14 1.401(4) . ?
C13 C18 1.388(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.388(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.384(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.394(4) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.398(4) . ?
C19 C23 1.477(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.456(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.387(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.473(4) . ?
C23 C24 1.368(4) . ?
C24 C25 1.482(4) . ?
C24 C31 1.489(4) . ?
C25 C26 1.401(4) . ?
C25 C30 1.404(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.393(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.381(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.387(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.384(4) . ?
C30 H30 0.9500 . ?
C31 C32 1.399(4) . ?
C31 C36 1.400(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.392(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.383(5) . ?
C34 H34 0.9500 . ?
C34 C35 1.388(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.381(4) . ?
C36 H36 0.9500 . ?
C37 C37 1.504(7) 2_656 ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.454(5) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.534(6) . ?
C39 C39 1.532(10) 2_656 ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?

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
Cl1 Pd1 Pd2 173.387(19) . . ?
C1 Pd1 Pd2 89.76(7) . . ?
C1 Pd1 Cl1 90.11(7) . . ?
C1 Pd1 C2 35.86(9) . . ?
C1 Pd1 C19 160.67(10) . . ?
C1 Pd1 C20 158.05(10) . . ?
C2 Pd1 Pd2 75.67(6) . . ?
C2 Pd1 Cl1 107.77(7) . . ?
C19 Pd1 Pd2 86.05(7) . . ?
C19 Pd1 Cl1 91.92(8) . . ?
C19 Pd1 C2 156.77(10) . . ?
C19 Pd1 C20 36.69(10) . . ?
C20 Pd1 Pd2 76.06(7) . . ?
C20 Pd1 Cl1 105.90(8) . . ?
C20 Pd1 C2 122.79(10) . . ?
Cl2 Pd2 Pd1 175.77(2) . . ?
C3 Pd2 Pd1 76.97(7) . . ?
C3 Pd2 Cl2 102.26(7) . . ?
C3 Pd2 C21 124.68(10) . . ?
C4 Pd2 Pd1 85.44(7) . . ?
C4 Pd2 Cl2 91.50(7) . . ?
C4 Pd2 C3 36.78(9) . . ?
C4 Pd2 C21 157.92(10) . . ?
C4 Pd2 C22 158.16(10) . . ?
C21 Pd2 Pd1 76.44(8) . . ?
C21 Pd2 Cl2 107.18(8) . . ?
C22 Pd2 Pd1 89.27(7) . . ?
C22 Pd2 Cl2 92.52(7) . . ?
C22 Pd2 C3 159.70(10) . . ?
C22 Pd2 C21 35.93(10) . . ?
Pd1 C1 H1 94.9 . . ?
C2 C1 Pd1 76.42(15) . . ?
C2 C1 H1 126.0 . . ?
C2 C1 C5 108.0(2) . . ?
C5 C1 Pd1 97.71(15) . . ?
C5 C1 H1 126.0 . . ?
Pd1 C2 H2 98.3 . . ?
C1 C2 Pd1 67.72(14) . . ?
C1 C2 H2 125.3 . . ?
C1 C2 C3 109.3(2) . . ?
C3 C2 Pd1 102.29(16) . . ?
C3 C2 H2 125.3 . . ?
Pd2 C3 H3 94.8 . . ?
C2 C3 Pd2 104.81(16) . . ?
C2 C3 H3 125.9 . . ?
C4 C3 Pd2 69.32(14) . . ?
C4 C3 C2 108.3(2) . . ?
C4 C3 H3 125.9 . . ?
Pd2 C4 H4 90.5 . . ?
C3 C4 Pd2 73.91(15) . . ?
C3 C4 H4 125.8 . . ?
C3 C4 C5 108.4(2) . . ?
C5 C4 Pd2 105.45(16) . . ?
C5 C4 H4 125.8 . . ?
C4 C5 C1 106.0(2) . . ?
C6 C5 C1 127.7(2) . . ?
C6 C5 C4 126.4(2) . . ?
C5 C6 C7 123.0(2) . . ?
C5 C6 C13 119.9(2) . . ?
C7 C6 C13 117.1(2) . . ?
C8 C7 C6 122.0(2) . . ?
C8 C7 C12 118.6(3) . . ?
C12 C7 C6 119.4(2) . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.4(3) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.3(3) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 120.0 . . ?
C11 C10 C9 119.9(3) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.1(3) . . ?
C12 C11 H11 119.9 . . ?
C7 C12 H12 119.7 . . ?
C11 C12 C7 120.6(3) . . ?
C11 C12 H12 119.7 . . ?
C14 C13 C6 119.7(2) . . ?
C18 C13 C6 121.6(2) . . ?
C18 C13 C14 118.7(2) . . ?
C13 C14 H14 119.9 . . ?
C15 C14 C13 120.2(3) . . ?
C15 C14 H14 119.9 . . ?
C14 C15 H15 119.8 . . ?
C16 C15 C14 120.5(3) . . ?
C16 C15 H15 119.8 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.8(3) . . ?
C17 C16 H16 120.1 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 119.9(3) . . ?
C18 C17 H17 120.0 . . ?
C13 C18 C17 120.8(3) . . ?
C13 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
Pd1 C19 H19 89.9 . . ?
C20 C19 Pd1 73.01(16) . . ?
C20 C19 H19 125.9 . . ?
C20 C19 C23 108.3(2) . . ?
C23 C19 Pd1 107.11(17) . . ?
C23 C19 H19 125.9 . . ?
Pd1 C20 H20 93.5 . . ?
C19 C20 Pd1 70.30(16) . . ?
C19 C20 H20 125.7 . . ?
C19 C20 C21 108.5(2) . . ?
C21 C20 Pd1 105.41(18) . . ?
C21 C20 H20 125.7 . . ?
Pd2 C21 H21 96.6 . . ?
C20 C21 Pd2 102.02(18) . . ?
C20 C21 H21 125.5 . . ?
C22 C21 Pd2 70.01(15) . . ?
C22 C21 C20 108.9(2) . . ?
C22 C21 H21 125.5 . . ?
Pd2 C22 H22 93.7 . . ?
C21 C22 Pd2 74.06(16) . . ?
C21 C22 H22 125.7 . . ?
C21 C22 C23 108.6(2) . . ?
C23 C22 Pd2 101.52(17) . . ?
C23 C22 H22 125.7 . . ?
C22 C23 C19 105.6(2) . . ?
C24 C23 C19 126.9(3) . . ?
C24 C23 C22 127.4(2) . . ?
C23 C24 C25 121.9(2) . . ?
C23 C24 C31 121.1(2) . . ?
C25 C24 C31 117.0(2) . . ?
C26 C25 C24 121.4(2) . . ?
C26 C25 C30 118.3(3) . . ?
C30 C25 C24 120.3(2) . . ?
C25 C26 H26 119.8 . . ?
C27 C26 C25 120.5(3) . . ?
C27 C26 H26 119.8 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.2(3) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 119.9 . . ?
C27 C28 C29 120.1(3) . . ?
C29 C28 H28 119.9 . . ?
C28 C29 H29 119.9 . . ?
C30 C29 C28 120.1(3) . . ?
C30 C29 H29 119.9 . . ?
C25 C30 H30 119.6 . . ?
C29 C30 C25 120.7(3) . . ?
C29 C30 H30 119.6 . . ?
C32 C31 C24 119.7(2) . . ?
C32 C31 C36 118.5(3) . . ?
C36 C31 C24 121.8(2) . . ?
C31 C32 H32 119.7 . . ?
C33 C32 C31 120.6(3) . . ?
C33 C32 H32 119.7 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 120.1(3) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 120.1 . . ?
C33 C34 C35 119.8(3) . . ?
C35 C34 H34 120.1 . . ?
C34 C35 H35 119.8 . . ?
C36 C35 C34 120.5(3) . . ?
C36 C35 H35 119.8 . . ?
C31 C36 H36 119.7 . . ?
C35 C36 C31 120.6(3) . . ?
C35 C36 H36 119.7 . . ?
C37 C37 H37A 109.2 2_656 . ?
C37 C37 H37B 109.2 2_656 . ?
H37A C37 H37B 107.9 . . ?
C38 C37 C37 111.9(3) . 2_656 ?
C38 C37 H37A 109.2 . . ?
C38 C37 H37B 109.2 . . ?
C37 C38 H38A 109.3 . . ?
C37 C38 H38B 109.3 . . ?
C37 C38 C39 111.5(3) . . ?
H38A C38 H38B 108.0 . . ?
C39 C38 H38A 109.3 . . ?
C39 C38 H38B 109.3 . . ?
C38 C39 H39A 109.1 . . ?
C38 C39 H39B 109.1 . . ?
C39 C39 C38 112.3(3) 2_656 . ?
C39 C39 H39A 109.1 2_656 . ?
C39 C39 H39B 109.1 2_656 . ?
H39A C39 H39B 107.9 . . ?
Cl3 C40 Cl4 110.9(2) . . ?
Cl3 C40 H40A 109.5 . . ?
Cl3 C40 H40B 109.5 . . ?
Cl4 C40 H40A 109.5 . . ?
Cl4 C40 H40B 109.5 . . ?
H40A C40 H40B 108.1 . . ?

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 C1 C2 C3 95.73(19) . . . . ?
Pd1 C1 C5 C4 -78.88(18) . . . . ?
Pd1 C1 C5 C6 101.0(3) . . . . ?
Pd1 C2 C3 Pd2 -4.68(17) . . . . ?
Pd1 C2 C3 C4 68.0(2) . . . . ?
Pd1 C19 C20 C21 -100.2(2) . . . . ?
Pd1 C19 C23 C22 74.2(2) . . . . ?
Pd1 C19 C23 C24 -108.9(3) . . . . ?
Pd1 C20 C21 Pd2 -2.41(18) . . . . ?
Pd1 C20 C21 C22 -75.2(2) . . . . ?
Pd2 C3 C4 C5 101.32(18) . . . . ?
Pd2 C4 C5 C1 77.03(19) . . . . ?
Pd2 C4 C5 C6 -102.8(3) . . . . ?
Pd2 C21 C22 C23 -97.05(19) . . . . ?
Pd2 C22 C23 C19 -74.6(2) . . . . ?
Pd2 C22 C23 C24 108.6(3) . . . . ?
C1 C2 C3 Pd2 -75.1(2) . . . . ?
C1 C2 C3 C4 -2.4(3) . . . . ?
C1 C5 C6 C7 13.0(4) . . . . ?
C1 C5 C6 C13 -168.0(2) . . . . ?
C2 C1 C5 C4 -0.7(3) . . . . ?
C2 C1 C5 C6 179.1(2) . . . . ?
C2 C3 C4 Pd2 -99.39(18) . . . . ?
C2 C3 C4 C5 1.9(3) . . . . ?
C3 C4 C5 C1 -0.8(3) . . . . ?
C3 C4 C5 C6 179.4(2) . . . . ?
C4 C5 C6 C7 -167.2(2) . . . . ?
C4 C5 C6 C13 11.9(4) . . . . ?
C5 C1 C2 Pd1 -93.83(18) . . . . ?
C5 C1 C2 C3 1.9(3) . . . . ?
C5 C6 C7 C8 43.4(4) . . . . ?
C5 C6 C7 C12 -137.7(3) . . . . ?
C5 C6 C13 C14 -130.0(3) . . . . ?
C5 C6 C13 C18 49.8(3) . . . . ?
C6 C7 C8 C9 178.6(3) . . . . ?
C6 C7 C12 C11 179.4(2) . . . . ?
C6 C13 C14 C15 176.9(2) . . . . ?
C6 C13 C18 C17 -177.8(2) . . . . ?
C7 C6 C13 C14 49.1(3) . . . . ?
C7 C6 C13 C18 -131.1(3) . . . . ?
C7 C8 C9 C10 1.6(4) . . . . ?
C8 C7 C12 C11 -1.6(4) . . . . ?
C8 C9 C10 C11 -0.8(5) . . . . ?
C9 C10 C11 C12 -1.1(4) . . . . ?
C10 C11 C12 C7 2.4(4) . . . . ?
C12 C7 C8 C9 -0.3(4) . . . . ?
C13 C6 C7 C8 -135.7(3) . . . . ?
C13 C6 C7 C12 43.2(3) . . . . ?
C13 C14 C15 C16 1.6(4) . . . . ?
C14 C13 C18 C17 2.0(4) . . . . ?
C14 C15 C16 C17 0.6(4) . . . . ?
C15 C16 C17 C18 -1.4(4) . . . . ?
C16 C17 C18 C13 0.1(4) . . . . ?
C18 C13 C14 C15 -2.9(4) . . . . ?
C19 C20 C21 Pd2 71.5(2) . . . . ?
C19 C20 C21 C22 -1.2(3) . . . . ?
C19 C23 C24 C25 13.3(4) . . . . ?
C19 C23 C24 C31 -167.5(2) . . . . ?
C20 C19 C23 C22 -3.1(3) . . . . ?
C20 C19 C23 C24 173.8(3) . . . . ?
C20 C21 C22 Pd2 96.3(2) . . . . ?
C20 C21 C22 C23 -0.8(3) . . . . ?
C21 C22 C23 C19 2.3(3) . . . . ?
C21 C22 C23 C24 -174.5(3) . . . . ?
C22 C23 C24 C25 -170.5(2) . . . . ?
C22 C23 C24 C31 8.7(4) . . . . ?
C23 C19 C20 Pd1 102.90(19) . . . . ?
C23 C19 C20 C21 2.7(3) . . . . ?
C23 C24 C25 C26 45.4(4) . . . . ?
C23 C24 C25 C30 -135.3(3) . . . . ?
C23 C24 C31 C32 -133.4(3) . . . . ?
C23 C24 C31 C36 46.8(4) . . . . ?
C24 C25 C26 C27 179.6(2) . . . . ?
C24 C25 C30 C29 178.9(2) . . . . ?
C24 C31 C32 C33 177.9(2) . . . . ?
C24 C31 C36 C35 -178.5(3) . . . . ?
C25 C24 C31 C32 45.8(3) . . . . ?
C25 C24 C31 C36 -134.0(3) . . . . ?
C25 C26 C27 C28 1.0(4) . . . . ?
C26 C25 C30 C29 -1.7(4) . . . . ?
C26 C27 C28 C29 -0.8(4) . . . . ?
C27 C28 C29 C30 -0.7(4) . . . . ?
C28 C29 C30 C25 2.0(4) . . . . ?
C30 C25 C26 C27 0.2(4) . . . . ?
C31 C24 C25 C26 -133.9(3) . . . . ?
C31 C24 C25 C30 45.4(3) . . . . ?
C31 C32 C33 C34 1.5(4) . . . . ?
C32 C31 C36 C35 1.7(4) . . . . ?
C32 C33 C34 C35 0.0(5) . . . . ?
C33 C34 C35 C36 -0.5(5) . . . . ?
C34 C35 C36 C31 -0.3(5) . . . . ?
C36 C31 C32 C33 -2.3(4) . . . . ?
C37 C37 C38 C39 56.0(5) 2_656 . . . ?
C37 C38 C39 C39 -50.1(5) . . . 2_656 ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 324 electrons were 
found in a volume of 1048Å³ in 1 void per unit cell. 
This is consistent with the presence of 
1[CH2Cl2] per Asymmetric Unit 
which account for 336 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 -0.280 0.250 261.8 81.0 '2 CH2Cl2'
2 0.000 0.280 0.750 261.8 81.1 '2 CH2Cl2'
3 0.500 0.220 0.250 261.8 81.0 '2 CH2Cl2'
4 0.500 0.780 0.750 261.8 81.1 '2 CH2Cl2'

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

data_shelxl_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 2211539'
loop_
_audit_author_name
_audit_author_address
'Koji Yamamoto'
;National Defense Academy
Japan
;
_audit_update_record             
;
2022-12-07 deposited with the CCDC.	2022-12-23 downloaded from the CCDC.
;
_audit_creation_date             2022-11-28
_audit_creation_method           
;
Olex2 1.5-alpha
(compiled 2022.11.02 svn.ra8b101fa for OlexSys, GUI svn.r6635)
;
_shelx_SHELXL_version_number     2018/3

_vrf_PLAT910_shelxl              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         16 Note
RESPONSE: Some of the FCF reflections below theta minimum were missing
due to obstruction from the beam stop.
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C44 H40 N4 Pd3, 2(B F4), 1[CH3CN]'
_chemical_formula_sum            'C46 H43 B2 F8 N5 Pd3'
_chemical_formula_weight         1158.67
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      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                   17.2396(6)
_cell_length_b                   18.0521(7)
_cell_length_c                   15.9775(7)
_cell_angle_alpha                90
_cell_angle_beta                 108.5900(12)
_cell_angle_gamma                90
_cell_volume                     4712.9(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    45129
_cell_measurement_temperature    153.15
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      3.03
_shelx_estimated_absorpt_T_max   0.831
_shelx_estimated_absorpt_T_min   0.770
_exptl_absorpt_coefficient_mu    1.202
_exptl_absorpt_correction_T_max  0.825
_exptl_absorpt_correction_T_min  0.467
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2296
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.16
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0752
_diffrn_reflns_av_unetI/netI     0.0547
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            69046
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.029
_diffrn_ambient_temperature      153.15
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7513
_reflns_number_total             10667
_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       'RAPID AUTO (Rigaku, ????)'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO (Rigaku, ????)'
_computing_molecular_graphics    'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-alpha (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_refine_diff_density_max         1.230
_refine_diff_density_min         -1.257
_refine_diff_density_rms         0.132
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     554
_refine_ls_number_reflns         10667
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0560
_refine_ls_restrained_S_all      1.089
_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)+(0.0952P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1521
_refine_ls_wR_factor_ref         0.1643
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H,H) groups
2. Restrained distances
 B1-F1 = B1-F2 = B1-F3 = B1-F4
 1.37 with sigma of 0.02
 B2-F5 = B2-F6 = B2-F7 = B2-F8
 1.37 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
B2 \\sim F5 \\sim F6 \\sim F7 \\sim F8: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Uanis(B2) \\sim Ueq, Uanis(F5) \\sim Ueq, Uanis(F6) \\sim Ueq, Uanis(F7) \\sim
Ueq, Uanis(F8) \\sim Ueq: with sigma of 0.1 and sigma for terminal atoms of 0.2
4.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C21(H21),
  C22(H22), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C32(H32),
 C33(H33), C34(H34), C35(H35), C36(H36)
4.b Idealised Me refined as rotating group:
 C38(H38A,H38B,H38C), C40(H40A,H40B,H40C), C42(H42A,H42B,H42C), C44(H44A,H44B,
 H44C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.65105(2) 0.75465(2) 0.81871(3) 0.03978(13) Uani 1 1 d . . . . .
Pd2 Pd 0.79539(2) 0.77151(2) 0.92435(3) 0.03688(12) Uani 1 1 d . . . . .
Pd3 Pd 0.67784(2) 0.56198(2) 1.04445(3) 0.03791(13) Uani 1 1 d . . . . .
F1 F 0.4187(7) 0.7573(7) 0.4212(13) 0.311(9) Uani 1 1 d D . . . .
F2 F 0.2950(4) 0.7981(5) 0.4197(6) 0.202(5) Uani 1 1 d D . . . .
F3 F 0.3171(15) 0.7670(6) 0.2945(6) 0.384(13) Uani 1 1 d D . . . .
F4 F 0.3049(6) 0.6822(4) 0.3940(6) 0.196(4) Uani 1 1 d D . . . .
F5 F 0.3820(7) 0.5093(7) 0.6888(7) 0.227(4) Uani 1 1 d D U . . .
F6 F 0.4818(7) 0.4247(7) 0.7029(11) 0.312(9) Uani 1 1 d D U . . .
F7 F 0.4755(6) 0.5207(9) 0.6287(8) 0.289(7) Uani 1 1 d D U . . .
F8 F 0.5093(9) 0.5353(8) 0.7739(11) 0.384(12) Uani 1 1 d D U . . .
N1 N 0.5369(3) 0.7258(3) 0.7287(4) 0.0566(13) Uani 1 1 d . . . . .
N2 N 0.9193(3) 0.7691(3) 1.0001(3) 0.0488(11) Uani 1 1 d . . . . .
N3 N 0.5614(3) 0.5774(3) 1.0572(3) 0.0497(11) Uani 1 1 d . . . . .
N4 N 0.7106(3) 0.4865(3) 1.1487(4) 0.0612(14) Uani 1 1 d . . . . .
C1 C 0.6567(3) 0.6309(3) 0.9268(3) 0.0378(11) Uani 1 1 d . . . . .
H1 H 0.628215 0.588586 0.897009 0.045 Uiso 1 1 calc R U . . .
C2 C 0.6218(3) 0.7052(3) 0.9265(3) 0.0388(11) Uani 1 1 d . . . . .
H2 H 0.567967 0.720820 0.893920 0.047 Uiso 1 1 calc R U . . .
C3 C 0.6841(3) 0.7489(3) 0.9843(3) 0.0400(11) Uani 1 1 d . . . . .
H3 H 0.677501 0.798863 0.999412 0.048 Uiso 1 1 calc R U . . .
C4 C 0.7584(3) 0.7075(3) 1.0170(3) 0.0356(10) Uani 1 1 d . . . . .
H4 H 0.809209 0.724953 1.055561 0.043 Uiso 1 1 calc R U . . .
C5 C 0.7410(3) 0.6333(3) 0.9795(3) 0.0364(10) Uani 1 1 d . . . . .
C6 C 0.7861(3) 0.5656(3) 1.0062(3) 0.0325(10) Uani 1 1 d . . . . .
C7 C 0.8699(3) 0.5690(3) 1.0755(3) 0.0347(10) Uani 1 1 d . . . . .
C8 C 0.8829(3) 0.5664(3) 1.1648(4) 0.0453(13) Uani 1 1 d . . . . .
H8 H 0.837403 0.566314 1.186071 0.054 Uiso 1 1 calc R U . . .
C9 C 0.9615(4) 0.5640(3) 1.2243(4) 0.0525(14) Uani 1 1 d . . . . .
H9 H 0.968778 0.560597 1.285708 0.063 Uiso 1 1 calc R U . . .
C10 C 1.0282(3) 0.5665(3) 1.1969(4) 0.0496(14) Uani 1 1 d . . . . .
H10 H 1.081709 0.564984 1.238376 0.059 Uiso 1 1 calc R U . . .
C11 C 1.0169(3) 0.5714(3) 1.1073(4) 0.0499(14) Uani 1 1 d . . . . .
H11 H 1.062814 0.574429 1.086800 0.060 Uiso 1 1 calc R U . . .
C12 C 0.9380(3) 0.5717(3) 1.0474(4) 0.0433(12) Uani 1 1 d . . . . .
H12 H 0.930692 0.573785 0.985946 0.052 Uiso 1 1 calc R U . . .
C13 C 0.7755(3) 0.5030(3) 0.9433(3) 0.0366(11) Uani 1 1 d . . . . .
C14 C 0.7817(3) 0.4296(3) 0.9733(4) 0.0418(12) Uani 1 1 d . . . . .
H14 H 0.792260 0.420168 1.034380 0.050 Uiso 1 1 calc R U . . .
C15 C 0.7729(3) 0.3711(3) 0.9164(4) 0.0534(15) Uani 1 1 d . . . . .
H15 H 0.776872 0.321770 0.938132 0.064 Uiso 1 1 calc R U . . .
C16 C 0.7579(3) 0.3842(4) 0.8264(5) 0.0586(17) Uani 1 1 d . . . . .
H16 H 0.751218 0.343637 0.786776 0.070 Uiso 1 1 calc R U . . .
C17 C 0.7528(4) 0.4551(4) 0.7953(4) 0.0595(16) Uani 1 1 d . . . . .
H17 H 0.744159 0.463873 0.734355 0.071 Uiso 1 1 calc R U . . .
C18 C 0.7604(3) 0.5143(3) 0.8526(4) 0.0459(13) Uani 1 1 d . . . . .
H18 H 0.755232 0.563432 0.830072 0.055 Uiso 1 1 calc R U . . .
C19 C 0.7047(3) 0.7876(3) 0.7135(4) 0.0462(13) Uani 1 1 d . . . . .
H19 H 0.662153 0.764119 0.668184 0.055 Uiso 1 1 calc R U . . .
C20 C 0.6958(4) 0.8504(3) 0.7589(4) 0.0499(13) Uani 1 1 d . . . . .
H20 H 0.646799 0.877894 0.749685 0.060 Uiso 1 1 calc R U . . .
C21 C 0.7752(4) 0.8670(3) 0.8235(4) 0.0503(14) Uani 1 1 d . . . . .
H21 H 0.785806 0.906482 0.864888 0.060 Uiso 1 1 calc R U . . .
C22 C 0.8325(3) 0.8164(3) 0.8154(4) 0.0451(12) Uani 1 1 d . . . . .
H22 H 0.889018 0.816314 0.848617 0.054 Uiso 1 1 calc R U . . .
C23 C 0.7908(3) 0.7627(3) 0.7464(4) 0.0415(12) Uani 1 1 d . . . . .
C24 C 0.8259(3) 0.7011(3) 0.7239(3) 0.0410(11) Uani 1 1 d . . . . .
C25 C 0.7807(3) 0.6410(3) 0.6650(3) 0.0420(12) Uani 1 1 d . . . . .
C26 C 0.7001(3) 0.6221(3) 0.6602(4) 0.0486(13) Uani 1 1 d . . . . .
H26 H 0.674410 0.646605 0.696941 0.058 Uiso 1 1 calc R U . . .
C27 C 0.6581(4) 0.5675(4) 0.6017(5) 0.0682(19) Uani 1 1 d . . . . .
H27 H 0.603689 0.554798 0.598397 0.082 Uiso 1 1 calc R U . . .
C28 C 0.6955(5) 0.5322(4) 0.5487(5) 0.0705(19) Uani 1 1 d . . . . .
H28 H 0.666386 0.495908 0.507587 0.085 Uiso 1 1 calc R U . . .
C29 C 0.7766(5) 0.5493(4) 0.5551(5) 0.0666(18) Uani 1 1 d . . . . .
H29 H 0.802599 0.523864 0.519312 0.080 Uiso 1 1 calc R U . . .
C30 C 0.8184(4) 0.6028(3) 0.6132(4) 0.0500(13) Uani 1 1 d . . . . .
H30 H 0.873565 0.613740 0.617954 0.060 Uiso 1 1 calc R U . . .
C31 C 0.9166(3) 0.6923(3) 0.7626(3) 0.0424(12) Uani 1 1 d . . . . .
C32 C 0.9502(3) 0.6294(3) 0.8122(4) 0.0496(13) Uani 1 1 d . . . . .
H32 H 0.915328 0.590138 0.817407 0.060 Uiso 1 1 calc R U . . .
C33 C 1.0331(3) 0.6242(3) 0.8535(4) 0.0573(16) Uani 1 1 d . . . . .
H33 H 1.054906 0.581908 0.888523 0.069 Uiso 1 1 calc R U . . .
C34 C 1.0851(4) 0.6796(4) 0.8447(5) 0.0621(17) Uani 1 1 d . . . . .
H34 H 1.142293 0.676079 0.874570 0.075 Uiso 1 1 calc R U . . .
C35 C 1.0535(4) 0.7397(4) 0.7925(5) 0.0660(19) Uani 1 1 d . . . . .
H35 H 1.089438 0.776826 0.784305 0.079 Uiso 1 1 calc R U . . .
C36 C 0.9691(4) 0.7470(3) 0.7512(4) 0.0538(15) Uani 1 1 d . . . . .
H36 H 0.947887 0.789088 0.715499 0.065 Uiso 1 1 calc R U . . .
C37 C 0.4762(4) 0.7071(5) 0.6855(6) 0.082(2) Uani 1 1 d . . . . .
C38 C 0.3947(6) 0.6817(7) 0.6296(9) 0.153(5) Uani 1 1 d . . . . .
H38A H 0.353657 0.719254 0.629693 0.184 Uiso 1 1 calc R U . . .
H38B H 0.381121 0.635029 0.652847 0.184 Uiso 1 1 calc R U . . .
H38C H 0.395284 0.674160 0.569017 0.184 Uiso 1 1 calc R U . . .
C39 C 0.9870(4) 0.7745(4) 1.0322(5) 0.0652(18) Uani 1 1 d . . . . .
C40 C 1.0764(5) 0.7793(7) 1.0741(8) 0.131(4) Uani 1 1 d . . . . .
H40A H 1.088666 0.793940 1.136035 0.157 Uiso 1 1 calc R U . . .
H40B H 1.098680 0.816315 1.043103 0.157 Uiso 1 1 calc R U . . .
H40C H 1.101138 0.730981 1.070974 0.157 Uiso 1 1 calc R U . . .
C41 C 0.5009(3) 0.5868(3) 1.0678(4) 0.0517(14) Uani 1 1 d . . . . .
C42 C 0.4229(4) 0.6023(4) 1.0817(6) 0.072(2) Uani 1 1 d . . . . .
H42A H 0.390958 0.636426 1.035880 0.086 Uiso 1 1 calc R U . . .
H42B H 0.432834 0.624963 1.139898 0.086 Uiso 1 1 calc R U . . .
H42C H 0.392433 0.556007 1.078511 0.086 Uiso 1 1 calc R U . . .
C43 C 0.7377(5) 0.4550(4) 1.2134(6) 0.077(2) Uani 1 1 d . . . . .
C44 C 0.7744(7) 0.4148(6) 1.2973(7) 0.127(4) Uani 1 1 d . . . . .
H44A H 0.751220 0.364765 1.292312 0.152 Uiso 1 1 calc R U . . .
H44B H 0.762644 0.441360 1.345299 0.152 Uiso 1 1 calc R U . . .
H44C H 0.833795 0.411447 1.309814 0.152 Uiso 1 1 calc R U . . .
B1 B 0.3327(9) 0.7524(7) 0.3805(9) 0.145(6) Uani 1 1 d D . . . .
B2 B 0.4640(9) 0.4946(10) 0.7038(10) 0.177(9) Uani 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 Pd2 2.5409(6) . ?
Pd1 N1 2.099(5) . ?
Pd1 C2 2.138(5) . ?
Pd1 C3 2.525(5) . ?
Pd1 C19 2.242(5) . ?
Pd1 C20 2.229(5) . ?
Pd2 N2 2.093(5) . ?
Pd2 C3 2.437(5) . ?
Pd2 C4 2.129(5) . ?
Pd2 C21 2.308(5) . ?
Pd2 C22 2.192(5) . ?
Pd3 N3 2.100(5) . ?
Pd3 N4 2.087(5) . ?
Pd3 C1 2.186(5) . ?
Pd3 C5 2.154(5) . ?
Pd3 C6 2.142(4) . ?
F1 B1 1.421(14) . ?
F2 B1 1.323(13) . ?
F3 B1 1.339(13) . ?
F4 B1 1.397(13) . ?
F5 B2 1.382(13) . ?
F6 B2 1.301(15) . ?
F7 B2 1.360(13) . ?
F8 B2 1.358(15) . ?
N1 C37 1.107(8) . ?
N2 C39 1.120(8) . ?
N3 C41 1.122(7) . ?
N4 C43 1.140(9) . ?
C1 H1 0.9500 . ?
C1 C2 1.471(7) . ?
C1 C5 1.430(7) . ?
C2 H2 0.9500 . ?
C2 C3 1.412(7) . ?
C3 H3 0.9500 . ?
C3 C4 1.431(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.458(7) . ?
C5 C6 1.438(7) . ?
C6 C7 1.516(6) . ?
C6 C13 1.483(7) . ?
C7 C8 1.373(7) . ?
C7 C12 1.384(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.385(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.355(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(8) . ?
C11 H11 0.9500 . ?
C11 C12 1.391(7) . ?
C12 H12 0.9500 . ?
C13 C14 1.403(7) . ?
C13 C18 1.403(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.368(8) . ?
C15 H15 0.9500 . ?
C15 C16 1.398(9) . ?
C16 H16 0.9500 . ?
C16 C17 1.367(9) . ?
C17 H17 0.9500 . ?
C17 C18 1.387(8) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.380(8) . ?
C19 C23 1.479(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.458(9) . ?
C21 H21 0.9500 . ?
C21 C22 1.381(8) . ?
C22 H22 0.9500 . ?
C22 C23 1.471(8) . ?
C23 C24 1.368(7) . ?
C24 C25 1.484(7) . ?
C24 C31 1.495(7) . ?
C25 C26 1.410(7) . ?
C25 C30 1.388(8) . ?
C26 H26 0.9500 . ?
C26 C27 1.391(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.375(10) . ?
C28 H28 0.9500 . ?
C28 C29 1.403(10) . ?
C29 H29 0.9500 . ?
C29 C30 1.374(9) . ?
C30 H30 0.9500 . ?
C31 C32 1.400(7) . ?
C31 C36 1.391(8) . ?
C32 H32 0.9500 . ?
C32 C33 1.374(8) . ?
C33 H33 0.9500 . ?
C33 C34 1.380(8) . ?
C34 H34 0.9500 . ?
C34 C35 1.371(9) . ?
C35 H35 0.9500 . ?
C35 C36 1.399(9) . ?
C36 H36 0.9500 . ?
C37 C38 1.477(11) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 C40 1.474(10) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42 1.458(8) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.478(12) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pd1 Pd2 172.03(15) . . ?
N1 Pd1 C2 92.2(2) . . ?
N1 Pd1 C3 123.84(19) . . ?
N1 Pd1 C19 94.1(2) . . ?
N1 Pd1 C20 106.0(2) . . ?
C2 Pd1 Pd2 86.99(14) . . ?
C2 Pd1 C3 33.99(18) . . ?
C2 Pd1 C19 167.04(19) . . ?
C2 Pd1 C20 150.7(2) . . ?
C3 Pd1 Pd2 57.52(12) . . ?
C19 Pd1 Pd2 85.17(15) . . ?
C19 Pd1 C3 142.0(2) . . ?
C20 Pd1 Pd2 78.02(16) . . ?
C20 Pd1 C3 119.2(2) . . ?
C20 Pd1 C19 36.0(2) . . ?
N2 Pd2 Pd1 169.89(13) . . ?
N2 Pd2 C3 123.74(18) . . ?
N2 Pd2 C4 93.63(19) . . ?
N2 Pd2 C21 108.6(2) . . ?
N2 Pd2 C22 88.0(2) . . ?
C3 Pd2 Pd1 60.91(12) . . ?
C4 Pd2 Pd1 87.12(13) . . ?
C4 Pd2 C3 35.71(18) . . ?
C4 Pd2 C21 151.42(19) . . ?
C4 Pd2 C22 168.6(2) . . ?
C21 Pd2 Pd1 74.19(16) . . ?
C21 Pd2 C3 115.89(19) . . ?
C22 Pd2 Pd1 89.34(15) . . ?
C22 Pd2 C3 147.09(19) . . ?
C22 Pd2 C21 35.6(2) . . ?
N3 Pd3 C1 96.08(18) . . ?
N3 Pd3 C5 127.85(19) . . ?
N3 Pd3 C6 166.05(18) . . ?
N4 Pd3 N3 91.89(19) . . ?
N4 Pd3 C1 170.77(19) . . ?
N4 Pd3 C5 136.47(19) . . ?
N4 Pd3 C6 102.06(18) . . ?
C5 Pd3 C1 38.45(17) . . ?
C6 Pd3 C1 70.03(17) . . ?
C6 Pd3 C5 39.11(18) . . ?
C37 N1 Pd1 175.1(6) . . ?
C39 N2 Pd2 170.4(6) . . ?
C41 N3 Pd3 176.8(5) . . ?
C43 N4 Pd3 167.8(6) . . ?
Pd3 C1 H1 83.7 . . ?
C2 C1 Pd3 118.5(3) . . ?
C2 C1 H1 125.9 . . ?
C5 C1 Pd3 69.6(3) . . ?
C5 C1 H1 125.9 . . ?
C5 C1 C2 108.2(4) . . ?
Pd1 C2 H2 82.8 . . ?
C1 C2 Pd1 100.4(3) . . ?
C1 C2 H2 126.8 . . ?
C3 C2 Pd1 88.2(3) . . ?
C3 C2 C1 106.4(4) . . ?
C3 C2 H2 126.8 . . ?
Pd1 C3 H3 102.8 . . ?
Pd2 C3 Pd1 61.57(12) . . ?
Pd2 C3 H3 96.5 . . ?
C2 C3 Pd1 57.8(3) . . ?
C2 C3 Pd2 111.5(3) . . ?
C2 C3 H3 124.7 . . ?
C2 C3 C4 110.7(5) . . ?
C4 C3 Pd1 106.3(3) . . ?
C4 C3 Pd2 60.3(3) . . ?
C4 C3 H3 124.7 . . ?
Pd2 C4 H4 81.5 . . ?
C3 C4 Pd2 84.0(3) . . ?
C3 C4 H4 126.7 . . ?
C3 C4 C5 106.7(4) . . ?
C5 C4 Pd2 106.3(3) . . ?
C5 C4 H4 126.7 . . ?
C1 C5 Pd3 72.0(3) . . ?
C1 C5 C4 107.9(4) . . ?
C1 C5 C6 120.0(4) . . ?
C4 C5 Pd3 114.9(3) . . ?
C6 C5 Pd3 70.0(3) . . ?
C6 C5 C4 129.7(4) . . ?
C5 C6 Pd3 70.9(3) . . ?
C5 C6 C7 118.7(4) . . ?
C5 C6 C13 120.6(4) . . ?
C7 C6 Pd3 120.5(3) . . ?
C13 C6 Pd3 103.9(3) . . ?
C13 C6 C7 114.0(4) . . ?
C8 C7 C6 124.0(4) . . ?
C8 C7 C12 117.6(4) . . ?
C12 C7 C6 118.3(4) . . ?
C7 C8 H8 119.5 . . ?
C7 C8 C9 121.0(5) . . ?
C9 C8 H8 119.5 . . ?
C8 C9 H9 119.3 . . ?
C10 C9 C8 121.4(6) . . ?
C10 C9 H9 119.3 . . ?
C9 C10 H10 120.6 . . ?
C9 C10 C11 118.9(5) . . ?
C11 C10 H10 120.6 . . ?
C10 C11 H11 120.1 . . ?
C10 C11 C12 119.7(5) . . ?
C12 C11 H11 120.1 . . ?
C7 C12 C11 121.4(5) . . ?
C7 C12 H12 119.3 . . ?
C11 C12 H12 119.3 . . ?
C14 C13 C6 120.6(5) . . ?
C14 C13 C18 117.3(5) . . ?
C18 C13 C6 122.1(5) . . ?
C13 C14 H14 119.2 . . ?
C15 C14 C13 121.5(6) . . ?
C15 C14 H14 119.2 . . ?
C14 C15 H15 120.1 . . ?
C14 C15 C16 119.8(6) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.1(6) . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.1(6) . . ?
C18 C17 H17 120.0 . . ?
C13 C18 H18 119.4 . . ?
C17 C18 C13 121.2(6) . . ?
C17 C18 H18 119.4 . . ?
Pd1 C19 H19 92.9 . . ?
C20 C19 Pd1 71.5(3) . . ?
C20 C19 H19 125.4 . . ?
C20 C19 C23 109.2(5) . . ?
C23 C19 Pd1 105.1(3) . . ?
C23 C19 H19 125.4 . . ?
Pd1 C20 H20 93.4 . . ?
C19 C20 Pd1 72.6(3) . . ?
C19 C20 H20 126.1 . . ?
C19 C20 C21 107.7(5) . . ?
C21 C20 Pd1 103.3(4) . . ?
C21 C20 H20 126.1 . . ?
Pd2 C21 H21 97.0 . . ?
C20 C21 Pd2 103.9(4) . . ?
C20 C21 H21 125.2 . . ?
C22 C21 Pd2 67.6(3) . . ?
C22 C21 C20 109.6(5) . . ?
C22 C21 H21 125.2 . . ?
Pd2 C22 H22 93.6 . . ?
C21 C22 Pd2 76.8(3) . . ?
C21 C22 H22 125.9 . . ?
C21 C22 C23 108.2(5) . . ?
C23 C22 Pd2 98.9(3) . . ?
C23 C22 H22 125.9 . . ?
C22 C23 C19 105.1(5) . . ?
C24 C23 C19 129.2(5) . . ?
C24 C23 C22 125.6(5) . . ?
C23 C24 C25 125.0(5) . . ?
C23 C24 C31 118.0(5) . . ?
C25 C24 C31 117.0(5) . . ?
C26 C25 C24 121.4(5) . . ?
C30 C25 C24 119.4(5) . . ?
C30 C25 C26 119.2(5) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.1(6) . . ?
C27 C26 H26 119.9 . . ?
C26 C27 H27 120.1 . . ?
C28 C27 C26 119.7(6) . . ?
C28 C27 H27 120.1 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.4(7) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 H29 120.0 . . ?
C30 C29 C28 120.0(6) . . ?
C30 C29 H29 120.0 . . ?
C25 C30 H30 119.7 . . ?
C29 C30 C25 120.5(6) . . ?
C29 C30 H30 119.7 . . ?
C32 C31 C24 120.6(5) . . ?
C36 C31 C24 120.6(5) . . ?
C36 C31 C32 118.8(5) . . ?
C31 C32 H32 119.8 . . ?
C33 C32 C31 120.5(5) . . ?
C33 C32 H32 119.8 . . ?
C32 C33 H33 119.6 . . ?
C32 C33 C34 120.8(6) . . ?
C34 C33 H33 119.6 . . ?
C33 C34 H34 120.3 . . ?
C35 C34 C33 119.3(6) . . ?
C35 C34 H34 120.3 . . ?
C34 C35 H35 119.5 . . ?
C34 C35 C36 120.9(6) . . ?
C36 C35 H35 119.5 . . ?
C31 C36 C35 119.5(5) . . ?
C31 C36 H36 120.2 . . ?
C35 C36 H36 120.2 . . ?
N1 C37 C38 178.8(11) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N2 C39 C40 178.5(8) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N3 C41 C42 177.7(7) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N4 C43 C44 178.8(9) . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
F2 B1 F1 110.1(11) . . ?
F2 B1 F3 113.3(14) . . ?
F2 B1 F4 104.4(12) . . ?
F3 B1 F1 107.2(15) . . ?
F3 B1 F4 111.7(10) . . ?
F4 B1 F1 110.2(12) . . ?
F6 B2 F5 114.6(14) . . ?
F6 B2 F7 103.0(16) . . ?
F6 B2 F8 117.3(14) . . ?
F7 B2 F5 102.1(12) . . ?
F8 B2 F5 109.0(15) . . ?
F8 B2 F7 109.5(14) . . ?

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 C2 C3 Pd2 -31.5(3) . . . . ?
Pd1 C2 C3 C4 -96.7(4) . . . . ?
Pd1 C3 C4 Pd2 42.5(2) . . . . ?
Pd1 C3 C4 C5 -62.8(4) . . . . ?
Pd1 C19 C20 C21 98.8(4) . . . . ?
Pd1 C19 C23 C22 -75.4(4) . . . . ?
Pd1 C19 C23 C24 100.8(6) . . . . ?
Pd1 C20 C21 Pd2 7.0(4) . . . . ?
Pd1 C20 C21 C22 77.8(5) . . . . ?
Pd2 C3 C4 C5 -105.3(4) . . . . ?
Pd2 C4 C5 Pd3 -167.6(2) . . . . ?
Pd2 C4 C5 C1 -89.6(4) . . . . ?
Pd2 C4 C5 C6 108.5(5) . . . . ?
Pd2 C21 C22 C23 95.2(4) . . . . ?
Pd2 C22 C23 C19 80.4(4) . . . . ?
Pd2 C22 C23 C24 -96.0(5) . . . . ?
Pd3 C1 C2 Pd1 163.0(2) . . . . ?
Pd3 C1 C2 C3 71.8(5) . . . . ?
Pd3 C1 C5 C4 -111.1(4) . . . . ?
Pd3 C1 C5 C6 52.9(4) . . . . ?
Pd3 C5 C6 C7 -115.0(4) . . . . ?
Pd3 C5 C6 C13 95.3(4) . . . . ?
Pd3 C6 C7 C8 3.2(6) . . . . ?
Pd3 C6 C7 C12 -179.6(4) . . . . ?
Pd3 C6 C13 C14 -71.1(5) . . . . ?
Pd3 C6 C13 C18 109.9(4) . . . . ?
C1 C2 C3 Pd1 100.3(4) . . . . ?
C1 C2 C3 Pd2 68.8(4) . . . . ?
C1 C2 C3 C4 3.7(6) . . . . ?
C1 C5 C6 Pd3 -53.8(4) . . . . ?
C1 C5 C6 C7 -168.8(4) . . . . ?
C1 C5 C6 C13 41.5(6) . . . . ?
C2 C1 C5 Pd3 114.4(4) . . . . ?
C2 C1 C5 C4 3.4(5) . . . . ?
C2 C1 C5 C6 167.3(4) . . . . ?
C2 C3 C4 Pd2 103.6(4) . . . . ?
C2 C3 C4 C5 -1.6(6) . . . . ?
C3 C4 C5 Pd3 -79.1(4) . . . . ?
C3 C4 C5 C1 -1.1(5) . . . . ?
C3 C4 C5 C6 -163.0(5) . . . . ?
C4 C5 C6 Pd3 106.2(5) . . . . ?
C4 C5 C6 C7 -8.8(7) . . . . ?
C4 C5 C6 C13 -158.5(5) . . . . ?
C5 C1 C2 Pd1 86.9(4) . . . . ?
C5 C1 C2 C3 -4.3(5) . . . . ?
C5 C6 C7 C8 86.9(6) . . . . ?
C5 C6 C7 C12 -95.9(6) . . . . ?
C5 C6 C13 C14 -146.9(5) . . . . ?
C5 C6 C13 C18 34.0(6) . . . . ?
C6 C7 C8 C9 175.0(5) . . . . ?
C6 C7 C12 C11 -176.9(5) . . . . ?
C6 C13 C14 C15 -179.5(4) . . . . ?
C6 C13 C18 C17 178.3(5) . . . . ?
C7 C6 C13 C14 62.0(6) . . . . ?
C7 C6 C13 C18 -117.1(5) . . . . ?
C7 C8 C9 C10 2.1(9) . . . . ?
C8 C7 C12 C11 0.4(8) . . . . ?
C8 C9 C10 C11 -0.2(9) . . . . ?
C9 C10 C11 C12 -1.6(8) . . . . ?
C10 C11 C12 C7 1.5(9) . . . . ?
C12 C7 C8 C9 -2.2(8) . . . . ?
C13 C6 C7 C8 -121.4(5) . . . . ?
C13 C6 C7 C12 55.7(6) . . . . ?
C13 C14 C15 C16 0.5(8) . . . . ?
C14 C13 C18 C17 -0.8(7) . . . . ?
C14 C15 C16 C17 0.6(8) . . . . ?
C15 C16 C17 C18 -1.7(9) . . . . ?
C16 C17 C18 C13 1.8(9) . . . . ?
C18 C13 C14 C15 -0.4(7) . . . . ?
C19 C20 C21 Pd2 -68.7(5) . . . . ?
C19 C20 C21 C22 2.2(6) . . . . ?
C19 C23 C24 C25 -6.0(9) . . . . ?
C19 C23 C24 C31 175.3(5) . . . . ?
C20 C19 C23 C22 -0.1(6) . . . . ?
C20 C19 C23 C24 176.0(5) . . . . ?
C20 C21 C22 Pd2 -97.4(4) . . . . ?
C20 C21 C22 C23 -2.2(6) . . . . ?
C21 C22 C23 C19 1.4(6) . . . . ?
C21 C22 C23 C24 -174.9(5) . . . . ?
C22 C23 C24 C25 169.5(5) . . . . ?
C22 C23 C24 C31 -9.3(8) . . . . ?
C23 C19 C20 Pd1 -100.0(4) . . . . ?
C23 C19 C20 C21 -1.2(6) . . . . ?
C23 C24 C25 C26 -31.0(8) . . . . ?
C23 C24 C25 C30 148.8(5) . . . . ?
C23 C24 C31 C32 122.5(6) . . . . ?
C23 C24 C31 C36 -56.5(7) . . . . ?
C24 C25 C26 C27 177.4(5) . . . . ?
C24 C25 C30 C29 -177.0(5) . . . . ?
C24 C31 C32 C33 -174.9(6) . . . . ?
C24 C31 C36 C35 176.1(6) . . . . ?
C25 C24 C31 C32 -56.3(7) . . . . ?
C25 C24 C31 C36 124.7(6) . . . . ?
C25 C26 C27 C28 0.1(10) . . . . ?
C26 C25 C30 C29 2.8(8) . . . . ?
C26 C27 C28 C29 1.8(11) . . . . ?
C27 C28 C29 C30 -1.4(11) . . . . ?
C28 C29 C30 C25 -0.9(9) . . . . ?
C30 C25 C26 C27 -2.4(8) . . . . ?
C31 C24 C25 C26 147.7(5) . . . . ?
C31 C24 C25 C30 -32.5(7) . . . . ?
C31 C32 C33 C34 -2.0(10) . . . . ?
C32 C31 C36 C35 -2.9(9) . . . . ?
C32 C33 C34 C35 -1.5(11) . . . . ?
C33 C34 C35 C36 2.7(12) . . . . ?
C34 C35 C36 C31 -0.5(11) . . . . ?
C36 C31 C32 C33 4.1(9) . . . . ?

_smtbx_masks_special_details     
;
A solvent mask was calculated and 128 electrons were 
found in a volume of 484Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
1[CH3CN] per Asymmetric Unit 
which account for 88 electrons 
per unit cell.
;
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.000 187.6 52.2 '2 CH3CN'
2 0.000 0.500 0.500 187.6 52.2 '2 CH3CN'
3 0.474 0.607 0.458 27.0 6.0 ?
4 0.474 0.893 0.958 27.0 6.0 ?
5 0.526 0.107 0.042 27.0 6.1 ?
6 0.526 0.393 0.542 27.0 6.1 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
