# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_20220120_Exp016_auto_sq
_database_code_depnum_ccdc_archive 'CCDC 2191966'
loop_
_audit_author_name
_audit_author_address
'Shinnosuke Horiuchi'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2022-07-22 deposited with the CCDC.	2022-08-30 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56.50 H69.50 B3.50 F14 N12.50 O5 Pd2'
_chemical_formula_weight         1520.38

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.3891(4)
_cell_length_b                   14.7381(5)
_cell_length_c                   21.5181(7)
_cell_angle_alpha                98.368(3)
_cell_angle_beta                 91.608(3)
_cell_angle_gamma                110.971(3)
_cell_volume                     3616.0(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    13863
_cell_measurement_theta_min      3.2590
_cell_measurement_theta_max      69.6120

_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_F_000             1543
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    4.775
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_T_min  0.74108
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1685
_diffrn_reflns_number            28962
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.083
_diffrn_reflns_theta_max         69.575
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             13338
_reflns_number_gt                11098
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_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.

  Techniques commonly applied for macromolecular structures were employed 
 to generate a molecular model and increase robustness of the refinement.
 The refinement of ADP's for disordered atoms was refined with SIMU and 
 DELU restraints. This structue was treated with SQUEEZE routine of 
 the PLATON program, because the crystal lattice contains voids filled 
 with disordered solvent molecules.
;

_computing_data_collection       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (Huebschle, 2014)'
_computing_publication_material  'enCIFer 1.7.3, CCDC, 2008'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0819P)²+3.7089P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13338
_refine_ls_number_parameters     1031
_refine_ls_number_restraints     383
_refine_ls_R_factor_all          0.0607
_refine_ls_R_factor_gt           0.0490
_refine_ls_wR_factor_ref         0.1420
_refine_ls_wR_factor_gt          0.1318
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.93388(3) 0.82842(3) 0.28237(2) 0.04546(11) Uani 1 1 d . . . . .
Pd2 Pd 0.26375(2) 0.40755(2) 0.14147(2) 0.02955(9) Uani 1 1 d . . . . .
N1A N 0.8669(3) 0.9163(3) 0.24366(18) 0.0503(10) Uani 1 1 d . . . . .
C2A C 0.7751(4) 0.8785(3) 0.1999(2) 0.0454(10) Uani 1 1 d . . . . .
H2A H 0.737358 0.808983 0.189572 0.055 Uiso 1 1 calc R U . . .
C3A C 0.7347(4) 0.9381(3) 0.1696(2) 0.0476(11) Uani 1 1 d . . . . .
C4A C 0.7906(5) 1.0399(4) 0.1863(3) 0.0633(14) Uani 1 1 d . . . . .
H4A H 0.766539 1.083127 0.165754 0.076 Uiso 1 1 calc R U . . .
C5A C 0.8810(5) 1.0772(4) 0.2329(3) 0.0708(17) Uani 1 1 d . . . . .
H5A H 0.917399 1.146411 0.245840 0.085 Uiso 1 1 calc R U . . .
C6A C 0.9176(4) 1.0157(4) 0.2601(2) 0.0629(15) Uani 1 1 d . . . . .
H6A H 0.980704 1.042536 0.291778 0.075 Uiso 1 1 calc R U . . .
N7A N 0.2532(3) 0.5288(2) 0.11143(14) 0.0323(7) Uani 1 1 d . . . . .
C8A C 0.3484(3) 0.6090(3) 0.10935(17) 0.0328(8) Uani 1 1 d . . . . .
H8A H 0.421630 0.610264 0.124693 0.039 Uiso 1 1 calc R U . . .
C9A C 0.3431(3) 0.6897(3) 0.08567(19) 0.0335(8) Uani 1 1 d . . . . .
C10A C 0.2343(3) 0.6872(3) 0.06509(19) 0.0372(9) Uani 1 1 d . . . . .
H10A H 0.227106 0.741762 0.049116 0.045 Uiso 1 1 calc R U . . .
C11A C 0.1369(3) 0.6050(3) 0.06803(19) 0.0389(9) Uani 1 1 d . . . . .
H11A H 0.062318 0.602703 0.054120 0.047 Uiso 1 1 calc R U . . .
C12A C 0.1485(3) 0.5267(3) 0.09121(18) 0.0355(8) Uani 1 1 d . . . . .
H12A H 0.081503 0.470077 0.092996 0.043 Uiso 1 1 calc R U . . .
C13A C 0.6380(4) 0.8924(3) 0.1185(2) 0.0420(9) Uani 1 1 d . . . . .
C14A C 0.5407(3) 0.8119(3) 0.1267(2) 0.0373(9) Uani 1 1 d . . . . .
H14A H 0.536341 0.784028 0.164070 0.045 Uiso 1 1 calc R U . . .
C15A C 0.4499(3) 0.7730(3) 0.07917(19) 0.0345(8) Uani 1 1 d . . . . .
C16A C 0.4591(3) 0.8140(3) 0.02423(19) 0.0358(8) Uani 1 1 d . . . . .
H16A H 0.396747 0.787357 -0.007888 0.043 Uiso 1 1 calc R U . . .
C17A C 0.5577(3) 0.8934(3) 0.0151(2) 0.0371(9) Uani 1 1 d . . . . .
C18A C 0.6457(4) 0.9326(3) 0.0640(2) 0.0425(10) Uani 1 1 d . . . . .
H18A H 0.712398 0.988122 0.059817 0.051 Uiso 1 1 calc R U . . .
C19A C 0.5684(3) 0.9307(3) -0.0460(2) 0.0376(9) Uani 1 1 d . . . . .
C20A C 0.4890(4) 0.8848(4) -0.0972(3) 0.0627(15) Uani 1 1 d . . . . .
H20A H 0.422889 0.828452 -0.093561 0.075 Uiso 1 1 calc R U . . .
N21A N 0.5038(5) 0.9194(5) -0.1543(3) 0.0888(17) Uani 1 1 d . . . . .
C22A C 0.6014(5) 1.0023(4) -0.1561(3) 0.0622(14) Uani 1 1 d . . . . .
H22A H 0.614063 1.027066 -0.194721 0.075 Uiso 1 1 calc R U . . .
C23A C 0.6612(4) 1.0132(3) -0.0547(2) 0.0507(11) Uani 1 1 d . . . . .
H23A H 0.717197 1.046543 -0.019890 0.061 Uiso 1 1 calc R U . . .
C24A C 0.6772(4) 1.0485(3) -0.1079(2) 0.0521(12) Uani 1 1 d . . . . .
H24A H 0.742101 1.106074 -0.111090 0.063 Uiso 1 1 calc R U . . .
N1B N 0.8472(3) 0.8463(3) 0.35892(16) 0.0435(8) Uani 1 1 d . . . . .
C2B C 0.7425(4) 0.7806(3) 0.36580(19) 0.0431(10) Uani 1 1 d . . . . .
H2B H 0.709279 0.723344 0.334589 0.052 Uiso 1 1 calc R U . . .
C3B C 0.6808(4) 0.7936(3) 0.4174(2) 0.0466(11) Uani 1 1 d . . . . .
C4B C 0.7302(5) 0.8799(4) 0.4619(2) 0.0605(14) Uani 1 1 d . . . . .
H4B H 0.689974 0.891734 0.497238 0.073 Uiso 1 1 calc R U . . .
C5B C 0.8384(5) 0.9480(4) 0.4540(2) 0.0635(15) Uani 1 1 d . . . . .
H5B H 0.873304 1.006499 0.484025 0.076 Uiso 1 1 calc R U . . .
C6B C 0.8939(4) 0.9294(4) 0.4021(2) 0.0544(12) Uani 1 1 d . . . . .
H6B H 0.967360 0.976305 0.396271 0.065 Uiso 1 1 calc R U . . .
N7B N 0.2275(3) 0.4592(2) 0.22781(15) 0.0333(7) Uani 1 1 d . . . . .
C8B C 0.3123(3) 0.5115(3) 0.27366(18) 0.0347(8) Uani 1 1 d . . . . .
H8B H 0.390945 0.527156 0.264655 0.042 Uiso 1 1 calc R U . . .
C9B C 0.2878(4) 0.5435(3) 0.33430(19) 0.0377(9) Uani 1 1 d . . . . .
C10B C 0.1707(4) 0.5204(3) 0.3452(2) 0.0427(9) Uani 1 1 d . . . . .
H10B H 0.150187 0.541128 0.385606 0.051 Uiso 1 1 calc R U . . .
C11B C 0.0853(4) 0.4677(3) 0.2974(2) 0.0462(10) Uani 1 1 d . . . . .
H11B H 0.005931 0.452036 0.304712 0.055 Uiso 1 1 calc R U . . .
C12B C 0.1152(3) 0.4382(3) 0.23994(19) 0.0390(9) Uani 1 1 d . . . . .
H12B H 0.055704 0.401822 0.207292 0.047 Uiso 1 1 calc R U . . .
C13B C 0.5688(4) 0.7177(3) 0.4262(2) 0.0453(10) Uani 1 1 d . . . . .
C14B C 0.4855(4) 0.6658(3) 0.37539(19) 0.0404(9) Uani 1 1 d . . . . .
H14B H 0.501040 0.678818 0.333927 0.048 Uiso 1 1 calc R U . . .
C15B C 0.3808(4) 0.5958(3) 0.38552(19) 0.0399(9) Uani 1 1 d . . . . .
C16B C 0.3608(4) 0.5748(3) 0.44595(19) 0.0430(10) Uani 1 1 d . . . . .
H16B H 0.289416 0.526159 0.452770 0.052 Uiso 1 1 calc R U . . .
C17B C 0.4434(4) 0.6236(3) 0.4968(2) 0.0460(10) Uani 1 1 d . . . . .
C18B C 0.5464(4) 0.6954(3) 0.4862(2) 0.0477(10) Uani 1 1 d . . . . .
H18B H 0.602768 0.730098 0.520641 0.057 Uiso 1 1 calc R U . . .
C19B C 0.4221(4) 0.5986(4) 0.5605(2) 0.0459(10) Uani 1 1 d . U . . .
C22B C 0.3774(5) 0.5476(5) 0.6755(3) 0.0665(15) Uani 1 1 d . U . . .
H22B H 0.365323 0.528667 0.715885 0.080 Uiso 1 1 calc R U . A 1
C20B C 0.4536(6) 0.6730(5) 0.6145(3) 0.0521(17) Uani 0.717(6) 1 d . . P B 1
H20B H 0.491809 0.740169 0.610595 0.063 Uiso 0.717(6) 1 calc R U P B 1
N21B N 0.4282(6) 0.6469(6) 0.6732(3) 0.077(2) Uani 0.717(6) 1 d . . P B 1
C23B C 0.3445(7) 0.4770(6) 0.6258(3) 0.0555(18) Uani 0.717(6) 1 d . . P B 1
H23B H 0.307165 0.409933 0.630100 0.067 Uiso 0.717(6) 1 calc R U P B 1
C24B C 0.3656(7) 0.5032(6) 0.5694(3) 0.0593(19) Uani 0.717(6) 1 d . . P B 1
H24B H 0.339992 0.453045 0.533281 0.071 Uiso 0.717(6) 1 calc R U P B 1
C20C C 0.5064(16) 0.5931(13) 0.5995(7) 0.050(4) Uani 0.283(6) 1 d . U P B 2
H20C H 0.581577 0.608197 0.584944 0.060 Uiso 0.283(6) 1 calc R U P B 2
N21C N 0.4917(15) 0.5675(12) 0.6581(7) 0.063(4) Uani 0.283(6) 1 d . U P B 2
C23C C 0.300(2) 0.541(2) 0.6395(9) 0.084(7) Uani 0.283(6) 1 d . U P B 2
H23C H 0.223417 0.515072 0.652017 0.100 Uiso 0.283(6) 1 calc R U P B 2
C24C C 0.3124(17) 0.5685(17) 0.5805(8) 0.069(5) Uani 0.283(6) 1 d . U P B 2
H24C H 0.247734 0.566604 0.554819 0.082 Uiso 0.283(6) 1 calc R U P B 2
N1C N 1.0248(4) 0.8136(5) 0.2056(2) 0.0893(19) Uani 1 1 d D U . . .
C1CB C 0.9508(4) 0.7535(4) 0.1481(2) 0.0578(13) Uani 1 1 d . U . . .
H1CD H 0.878413 0.707479 0.160153 0.069 Uiso 1 1 calc R U . . .
H1CE H 0.933207 0.796810 0.122299 0.069 Uiso 1 1 calc R U . . .
H1CF H 0.991885 0.716405 0.123904 0.069 Uiso 1 1 calc R U . . .
C1CA C 1.0783(7) 0.9237(7) 0.1798(4) 0.062(3) Uani 0.612(11) 1 d . U P C 1
H1CA H 1.014014 0.943246 0.167659 0.075 Uiso 0.612(11) 1 calc R U P C 1
H1CB H 1.129721 0.973819 0.213530 0.075 Uiso 0.612(11) 1 calc R U P C 1
H1CC H 1.122080 0.917408 0.143180 0.075 Uiso 0.612(11) 1 calc R U P C 1
C2CA C 1.1236(7) 0.7950(8) 0.2210(5) 0.068(3) Uani 0.612(11) 1 d D U P C 1
H2CA H 1.183075 0.852424 0.247734 0.081 Uiso 0.612(11) 1 calc R U P C 1
H2CB H 1.157648 0.773882 0.183044 0.081 Uiso 0.612(11) 1 calc R U P C 1
C3CA C 1.0690(10) 0.7120(8) 0.2568(6) 0.071(3) Uani 0.612(11) 1 d D U P C 1
H3CA H 1.129019 0.686980 0.269667 0.086 Uiso 0.612(11) 1 calc R U P C 1
H3CB H 1.008594 0.657598 0.228339 0.086 Uiso 0.612(11) 1 calc R U P C 1
C1CC C 1.1233(11) 0.8795(11) 0.2070(7) 0.058(4) Uani 0.388(11) 1 d . U P C 2
H1CG H 1.153519 0.907918 0.250851 0.069 Uiso 0.388(11) 1 calc R U P C 2
H1CH H 1.175970 0.850854 0.186338 0.069 Uiso 0.388(11) 1 calc R U P C 2
H1CI H 1.117292 0.931259 0.184733 0.069 Uiso 0.388(11) 1 calc R U P C 2
C2CB C 1.066(2) 0.7288(17) 0.2272(8) 0.097(7) Uani 0.388(11) 1 d D U P C 2
H2CC H 1.001358 0.665096 0.213971 0.116 Uiso 0.388(11) 1 calc R U P C 2
H2CD H 1.131021 0.726488 0.201732 0.116 Uiso 0.388(11) 1 calc R U P C 2
C3CB C 1.1063(12) 0.7318(13) 0.2961(8) 0.069(4) Uani 0.388(11) 1 d D U P C 2
H3CC H 1.114173 0.669509 0.303283 0.083 Uiso 0.388(11) 1 calc R U P C 2
H3CD H 1.178756 0.788362 0.311618 0.083 Uiso 0.388(11) 1 calc R U P C 2
N4C N 1.0097(4) 0.7436(4) 0.3203(3) 0.0800(15) Uani 1 1 d D U . . .
C4CA C 1.1049(10) 0.8057(9) 0.3668(5) 0.077(3) Uani 0.612(11) 1 d . U P C 1
H4CA H 1.153617 0.863044 0.349269 0.092 Uiso 0.612(11) 1 calc R U P C 1
H4CB H 1.073539 0.827908 0.404835 0.092 Uiso 0.612(11) 1 calc R U P C 1
H4CC H 1.151680 0.767856 0.377460 0.092 Uiso 0.612(11) 1 calc R U P C 1
C4CB C 0.921(2) 0.6485(18) 0.3371(12) 0.077(7) Uani 0.612(11) 1 d . U P C 1
H4CD H 0.862715 0.615062 0.301356 0.092 Uiso 0.612(11) 1 calc R U P C 1
H4CE H 0.961046 0.604984 0.346649 0.092 Uiso 0.612(11) 1 calc R U P C 1
H4CF H 0.882906 0.665036 0.374024 0.092 Uiso 0.612(11) 1 calc R U P C 1
C4CC C 1.0455(13) 0.7857(12) 0.4012(6) 0.061(4) Uani 0.388(11) 1 d . U P C 2
H4CG H 1.105495 0.851945 0.408044 0.073 Uiso 0.388(11) 1 calc R U P C 2
H4CH H 0.976337 0.787713 0.421455 0.073 Uiso 0.388(11) 1 calc R U P C 2
H4CI H 1.074759 0.740905 0.419522 0.073 Uiso 0.388(11) 1 calc R U P C 2
C4CD C 0.932(4) 0.658(3) 0.3334(18) 0.079(11) Uani 0.388(11) 1 d . U P C 2
H4CJ H 0.864527 0.670159 0.350481 0.094 Uiso 0.388(11) 1 calc R U P C 2
H4CK H 0.905836 0.609105 0.294722 0.094 Uiso 0.388(11) 1 calc R U P C 2
H4CL H 0.967993 0.633083 0.364546 0.094 Uiso 0.388(11) 1 calc R U P C 2
N1D N 0.2992(3) 0.3516(2) 0.05394(16) 0.0393(8) Uani 1 1 d . U . . .
C1DA C 0.4184(17) 0.3980(16) 0.0422(10) 0.049(4) Uani 0.454(17) 1 d . U P D 1
H1DA H 0.436592 0.468673 0.043333 0.059 Uiso 0.454(17) 1 calc R U P D 1
H1DB H 0.468611 0.388392 0.074555 0.059 Uiso 0.454(17) 1 calc R U P D 1
H1DC H 0.431351 0.368570 0.000551 0.059 Uiso 0.454(17) 1 calc R U P D 1
C1DB C 0.2227(13) 0.3656(14) -0.0002(7) 0.051(3) Uani 0.454(17) 1 d . U P D 1
H1DD H 0.140559 0.334641 0.006542 0.061 Uiso 0.454(17) 1 calc R U P D 1
H1DE H 0.241727 0.436118 -0.000242 0.061 Uiso 0.454(17) 1 calc R U P D 1
H1DF H 0.237924 0.334828 -0.040818 0.061 Uiso 0.454(17) 1 calc R U P D 1
C2DA C 0.2574(14) 0.2451(8) 0.0539(6) 0.053(3) Uani 0.454(17) 1 d . U P D 1
H2DA H 0.172901 0.216978 0.041401 0.063 Uiso 0.454(17) 1 calc R U P D 1
H2DB H 0.295466 0.215164 0.021510 0.063 Uiso 0.454(17) 1 calc R U P D 1
C1DC C 0.4041(15) 0.4223(11) 0.0287(8) 0.042(3) Uani 0.546(17) 1 d . U P D 2
H1DG H 0.470621 0.444822 0.060353 0.051 Uiso 0.546(17) 1 calc R U P D 2
H1DH H 0.422404 0.388582 -0.009929 0.051 Uiso 0.546(17) 1 calc R U P D 2
H1DI H 0.386965 0.479127 0.019369 0.051 Uiso 0.546(17) 1 calc R U P D 2
C1DD C 0.2040(10) 0.3201(10) 0.0073(6) 0.046(3) Uani 0.546(17) 1 d . U P D 2
H1DJ H 0.135472 0.274298 0.022906 0.056 Uiso 0.546(17) 1 calc R U P D 2
H1DK H 0.187742 0.377305 -0.001915 0.056 Uiso 0.546(17) 1 calc R U P D 2
H1DL H 0.223181 0.286760 -0.031214 0.056 Uiso 0.546(17) 1 calc R U P D 2
C2DB C 0.3351(13) 0.2654(8) 0.0657(5) 0.053(3) Uani 0.546(17) 1 d . U P D 2
H2DC H 0.319815 0.217662 0.026083 0.064 Uiso 0.546(17) 1 calc R U P D 2
H2DD H 0.419480 0.290742 0.078212 0.064 Uiso 0.546(17) 1 calc R U P D 2
C3D C 0.2772(7) 0.2186(4) 0.1113(3) 0.0801(17) Uani 1 1 d . U . . .
H3DA H 0.356455 0.217066 0.113492 0.096 Uiso 1 1 calc R U . D 1
H3DB H 0.222462 0.150421 0.111166 0.096 Uiso 1 1 calc R U . D 1
N4D N 0.2668(3) 0.2795(2) 0.16915(17) 0.0409(8) Uani 1 1 d . U . . .
C4DA C 0.3635(5) 0.2974(4) 0.2161(3) 0.0709(17) Uani 1 1 d . U . . .
H4DA H 0.355316 0.338307 0.254560 0.085 Uiso 1 1 calc R U . . .
H4DB H 0.362691 0.234374 0.226039 0.085 Uiso 1 1 calc R U . . .
H4DC H 0.437014 0.331557 0.199155 0.085 Uiso 1 1 calc R U . . .
C4DB C 0.1572(5) 0.2243(4) 0.1945(3) 0.0727(17) Uani 1 1 d . U . . .
H4DD H 0.147582 0.263285 0.233454 0.087 Uiso 1 1 calc R U . . .
H4DE H 0.091890 0.211301 0.163424 0.087 Uiso 1 1 calc R U . . .
H4DF H 0.159382 0.161646 0.203536 0.087 Uiso 1 1 calc R U . . .
B1 B 0.6258(4) 0.5946(4) 0.1869(2) 0.0402(10) Uani 1 1 d D . . . .
F1 F 0.7310(2) 0.6015(3) 0.21274(16) 0.0759(10) Uani 1 1 d D . . . .
F2 F 0.5483(3) 0.5003(2) 0.17894(15) 0.0705(9) Uani 1 1 d D . . . .
F3 F 0.6380(2) 0.6289(2) 0.13044(12) 0.0545(7) Uani 1 1 d D . . . .
F4 F 0.5832(3) 0.6526(3) 0.22762(15) 0.0775(10) Uani 1 1 d D . . . .
B2 B 0.0935(4) 0.7756(4) -0.0645(3) 0.0450(11) Uani 1 1 d . . . . .
F5 F 0.0661(3) 0.7653(3) -0.00210(16) 0.0845(11) Uani 1 1 d . . . . .
F6 F 0.0697(3) 0.8553(2) -0.07539(18) 0.0811(10) Uani 1 1 d . . . . .
F7 F 0.0240(3) 0.6939(2) -0.10418(18) 0.0817(10) Uani 1 1 d . . . . .
F8 F 0.2090(2) 0.7934(3) -0.06881(16) 0.0755(10) Uani 1 1 d . . . . .
B3 B 1.2540(7) 1.0855(7) 0.3465(3) 0.095(2) Uani 1 1 d D U . . .
F9A F 1.1451(7) 1.0270(9) 0.3442(4) 0.131(4) Uani 0.600(10) 1 d D U P E 1
F10A F 1.2570(13) 1.1884(7) 0.3640(7) 0.203(5) Uani 0.600(10) 1 d D U P E 1
F11A F 1.2921(9) 1.0858(7) 0.2896(3) 0.112(3) Uani 0.600(10) 1 d D U P E 1
F12A F 1.3231(10) 1.0824(11) 0.3916(5) 0.137(4) Uani 0.600(10) 1 d D U P E 1
F9B F 1.1503(12) 1.0427(16) 0.3729(8) 0.163(7) Uani 0.400(10) 1 d D U P E 2
F10B F 1.2838(13) 1.0004(11) 0.3179(8) 0.162(6) Uani 0.400(10) 1 d D U P E 2
F11B F 1.2326(17) 1.1234(14) 0.2998(7) 0.171(7) Uani 0.400(10) 1 d D U P E 2
F12B F 1.3323(14) 1.1335(11) 0.3914(7) 0.129(7) Uani 0.400(10) 1 d D U P E 2
B4 B 0.0029(18) 0.5135(18) 0.4930(9) 0.166(5) Uani 0.5 1 d D U P F -1
F13 F 0.0946(14) 0.4890(17) 0.5050(8) 0.202(5) Uani 0.5 1 d D U P F -1
F14 F -0.0427(9) 0.4827(11) 0.4336(5) 0.146(4) Uani 0.5 1 d D U P F -1
F15 F -0.0528(15) 0.5534(15) 0.5331(7) 0.201(6) Uani 0.5 1 d D U P F -1
F16 F 0.0809(11) 0.6048(12) 0.4842(6) 0.176(4) Uani 0.5 1 d D U P F -1
C1S C 0.2343(6) 0.6059(5) 0.8392(3) 0.0778(17) Uani 1 1 d D . . . .
H1SA H 0.311794 0.656384 0.839937 0.093 Uiso 1 1 calc R U . . .
H1SB H 0.220466 0.555211 0.801804 0.093 Uiso 1 1 calc R U . . .
H1SC H 0.175838 0.636211 0.837909 0.093 Uiso 1 1 calc R U . . .
N1S N 0.2266(4) 0.5606(4) 0.8961(3) 0.0761(15) Uani 1 1 d D . . . .
O1S O 0.3137(5) 0.5908(4) 0.9337(2) 0.0968(15) Uani 1 1 d D . . . .
O2S O 0.1368(4) 0.4966(3) 0.9029(3) 0.1097(19) Uani 1 1 d D . . . .
C2S C -0.0100(15) 1.0301(12) -0.0446(6) 0.068(4) Uani 0.5 1 d D . P G -1
H2SA H 0.066867 1.079052 -0.047984 0.082 Uiso 0.5 1 calc R U P G -1
H2SB H -0.029142 0.975902 -0.080303 0.082 Uiso 0.5 1 calc R U P G -1
H2SC H -0.068017 1.061044 -0.044931 0.082 Uiso 0.5 1 calc R U P G -1
N2S N -0.0095(12) 0.9910(11) 0.0154(5) 0.059(4) Uani 0.5 1 d D . P G -1
O3S O 0.0837(7) 1.0225(6) 0.0483(5) 0.082(3) Uani 0.5 1 d D . P G -1
O4S O -0.0978(6) 0.9293(5) 0.0277(4) 0.075(2) Uani 0.5 1 d D . P G -1
C3S C 0.5076(17) 0.9758(14) 0.3435(10) 0.341(12) Uani 1 1 d D U . . .
H3SA H 0.591614 1.001347 0.354496 0.409 Uiso 1 1 calc R U . . .
H3SB H 0.486977 1.022986 0.322665 0.409 Uiso 1 1 calc R U . . .
H3SC H 0.467152 0.966344 0.381878 0.409 Uiso 1 1 calc R U . . .
N3S N 0.4736(11) 0.8817(9) 0.3009(5) 0.174(5) Uani 1 1 d D U . . .
O6S O 0.3823(6) 0.8267(9) 0.2765(5) 0.200(5) Uani 1 1 d D U . . .
O7S O 0.5574(8) 0.8630(7) 0.2910(4) 0.165(3) Uani 1 1 d 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 N1A 2.027(4) . ?
Pd1 N1B 2.027(4) . ?
Pd1 N4C 2.050(5) . ?
Pd1 N1C 2.054(5) . ?
Pd2 N7B 2.028(3) . ?
Pd2 N7A 2.032(3) . ?
Pd2 N1D 2.067(3) . ?
Pd2 N4D 2.072(3) . ?
N1A C2A 1.350(5) . ?
N1A C6A 1.358(7) . ?
C2A C3A 1.381(6) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.395(7) . ?
C3A C13A 1.494(6) . ?
C4A C5A 1.377(7) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.342(8) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
N7A C12A 1.345(5) . ?
N7A C8A 1.345(5) . ?
C8A C9A 1.380(5) . ?
C8A H8A 0.9500 . ?
C9A C10A 1.394(5) . ?
C9A C15A 1.475(5) . ?
C10A C11A 1.381(5) . ?
C10A H10A 0.9500 . ?
C11A C12A 1.373(6) . ?
C11A H11A 0.9500 . ?
C12A H12A 0.9500 . ?
C13A C18A 1.378(6) . ?
C13A C14A 1.393(5) . ?
C14A C15A 1.394(5) . ?
C14A H14A 0.9500 . ?
C15A C16A 1.394(5) . ?
C16A C17A 1.399(5) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.392(6) . ?
C17A C19A 1.490(6) . ?
C18A H18A 0.9500 . ?
C19A C20A 1.373(7) . ?
C19A C23A 1.382(6) . ?
C20A N21A 1.390(7) . ?
C20A H20A 0.9500 . ?
N21A C22A 1.385(8) . ?
C22A C24A 1.305(7) . ?
C22A H22A 0.9500 . ?
C23A C24A 1.317(6) . ?
C23A H23A 0.9500 . ?
C24A H24A 0.9500 . ?
N1B C2B 1.340(5) . ?
N1B C6B 1.352(6) . ?
C2B C3B 1.394(6) . ?
C2B H2B 0.9500 . ?
C3B C4B 1.402(6) . ?
C3B C13B 1.476(6) . ?
C4B C5B 1.390(7) . ?
C4B H4B 0.9500 . ?
C5B C6B 1.374(7) . ?
C5B H5B 0.9500 . ?
C6B H6B 0.9500 . ?
N7B C8B 1.346(5) . ?
N7B C12B 1.355(5) . ?
C8B C9B 1.401(6) . ?
C8B H8B 0.9500 . ?
C9B C10B 1.402(6) . ?
C9B C15B 1.477(6) . ?
C10B C11B 1.378(6) . ?
C10B H10B 0.9500 . ?
C11B C12B 1.357(6) . ?
C11B H11B 0.9500 . ?
C12B H12B 0.9500 . ?
C13B C18B 1.390(6) . ?
C13B C14B 1.405(6) . ?
C14B C15B 1.385(6) . ?
C14B H14B 0.9500 . ?
C15B C16B 1.389(6) . ?
C16B C17B 1.394(6) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.386(6) . ?
C17B C19B 1.477(6) . ?
C18B H18B 0.9500 . ?
C19B C20C 1.353(18) . ?
C19B C24C 1.37(2) . ?
C19B C24B 1.373(9) . ?
C19B C20B 1.415(8) . ?
C22B C23C 1.18(2) . ?
C22B C23B 1.320(10) . ?
C22B N21B 1.380(10) . ?
C22B N21C 1.413(18) . ?
C22B H22B 0.9500 . ?
C20B N21B 1.385(9) . ?
C20B H20B 0.9500 . ?
C23B C24B 1.330(9) . ?
C23B H23B 0.9500 . ?
C24B H24B 0.9500 . ?
C20C N21C 1.37(2) . ?
C20C H20C 0.9500 . ?
C23C C24C 1.38(2) . ?
C23C H23C 0.9500 . ?
C24C H24C 0.9500 . ?
N1C C1CC 1.254(13) . ?
N1C C2CA 1.387(10) . ?
N1C C1CB 1.480(6) . ?
N1C C2CB 1.631(17) . ?
N1C C1CA 1.701(12) . ?
C1CB H1CD 0.9800 . ?
C1CB H1CE 0.9800 . ?
C1CB H1CF 0.9800 . ?
C1CA H1CA 0.9800 . ?
C1CA H1CB 0.9800 . ?
C1CA H1CC 0.9800 . ?
C2CA C3CA 1.502(13) . ?
C2CA H2CA 0.9900 . ?
C2CA H2CB 0.9900 . ?
C3CA N4C 1.656(12) . ?
C3CA H3CA 0.9900 . ?
C3CA H3CB 0.9900 . ?
C1CC H1CG 0.9800 . ?
C1CC H1CH 0.9800 . ?
C1CC H1CI 0.9800 . ?
C2CB C3CB 1.539(16) . ?
C2CB H2CC 0.9900 . ?
C2CB H2CD 0.9900 . ?
C3CB N4C 1.375(13) . ?
C3CB H3CC 0.9900 . ?
C3CB H3CD 0.9900 . ?
N4C C4CD 1.36(5) . ?
N4C C4CA 1.458(10) . ?
N4C C4CB 1.54(3) . ?
N4C C4CC 1.749(14) . ?
C4CA H4CA 0.9800 . ?
C4CA H4CB 0.9800 . ?
C4CA H4CC 0.9800 . ?
C4CB H4CD 0.9800 . ?
C4CB H4CE 0.9800 . ?
C4CB H4CF 0.9800 . ?
C4CC H4CG 0.9800 . ?
C4CC H4CH 0.9800 . ?
C4CC H4CI 0.9800 . ?
C4CD H4CJ 0.9800 . ?
C4CD H4CK 0.9800 . ?
C4CD H4CL 0.9800 . ?
N1D C1DD 1.421(12) . ?
N1D C1DA 1.44(2) . ?
N1D C2DA 1.467(11) . ?
N1D C1DC 1.518(17) . ?
N1D C2DB 1.539(10) . ?
N1D C1DB 1.564(15) . ?
C1DA H1DA 0.9800 . ?
C1DA H1DB 0.9800 . ?
C1DA H1DC 0.9800 . ?
C1DB H1DD 0.9800 . ?
C1DB H1DE 0.9800 . ?
C1DB H1DF 0.9800 . ?
C2DA C3D 1.391(14) . ?
C2DA H2DA 0.9900 . ?
C2DA H2DB 0.9900 . ?
C1DC H1DG 0.9800 . ?
C1DC H1DH 0.9800 . ?
C1DC H1DI 0.9800 . ?
C1DD H1DJ 0.9800 . ?
C1DD H1DK 0.9800 . ?
C1DD H1DL 0.9800 . ?
C2DB C3D 1.355(12) . ?
C2DB H2DC 0.9900 . ?
C2DB H2DD 0.9900 . ?
C3D N4D 1.463(7) . ?
C3D H3DA 0.9900 . ?
C3D H3DB 0.9900 . ?
N4D C4DA 1.468(6) . ?
N4D C4DB 1.478(6) . ?
C4DA H4DA 0.9800 . ?
C4DA H4DB 0.9800 . ?
C4DA H4DC 0.9800 . ?
C4DB H4DD 0.9800 . ?
C4DB H4DE 0.9800 . ?
C4DB H4DF 0.9800 . ?
B1 F2 1.360(6) . ?
B1 F1 1.366(6) . ?
B1 F3 1.374(5) . ?
B1 F4 1.382(6) . ?
B2 F7 1.355(6) . ?
B2 F6 1.359(6) . ?
B2 F8 1.368(6) . ?
B2 F5 1.410(7) . ?
B3 F12B 1.277(12) . ?
B3 F11B 1.284(12) . ?
B3 F12A 1.292(11) . ?
B3 F9A 1.311(10) . ?
B3 F11A 1.326(10) . ?
B3 F9B 1.391(13) . ?
B3 F10B 1.486(13) . ?
B3 F10A 1.495(12) . ?
B4 F15 1.320(18) . ?
B4 F14 1.330(18) . ?
B4 F13 1.338(18) . ?
B4 F16 1.39(2) . ?
C1S N1S 1.467(8) . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
N1S O2S 1.203(6) . ?
N1S O1S 1.232(7) . ?
C2S N2S 1.488(14) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
N2S O4S 1.211(12) . ?
N2S O3S 1.235(13) . ?
C3S N3S 1.461(13) . ?
C3S H3SA 0.9800 . ?
C3S H3SB 0.9800 . ?
C3S H3SC 0.9800 . ?
N3S O6S 1.182(12) . ?
N3S O7S 1.183(10) . ?

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
N1A Pd1 N1B 87.62(16) . . ?
N1A Pd1 N4C 177.1(2) . . ?
N1B Pd1 N4C 94.3(2) . . ?
N1A Pd1 N1C 92.2(2) . . ?
N1B Pd1 N1C 178.59(18) . . ?
N4C Pd1 N1C 85.9(3) . . ?
N7B Pd2 N7A 88.24(13) . . ?
N7B Pd2 N1D 178.67(13) . . ?
N7A Pd2 N1D 92.98(13) . . ?
N7B Pd2 N4D 92.85(14) . . ?
N7A Pd2 N4D 177.06(13) . . ?
N1D Pd2 N4D 85.91(14) . . ?
C2A N1A C6A 118.9(4) . . ?
C2A N1A Pd1 121.5(3) . . ?
C6A N1A Pd1 119.6(3) . . ?
N1A C2A C3A 121.8(4) . . ?
N1A C2A H2A 119.1 . . ?
C3A C2A H2A 119.1 . . ?
C2A C3A C4A 117.9(4) . . ?
C2A C3A C13A 119.7(4) . . ?
C4A C3A C13A 122.4(4) . . ?
C5A C4A C3A 119.5(5) . . ?
C5A C4A H4A 120.3 . . ?
C3A C4A H4A 120.3 . . ?
C6A C5A C4A 120.0(5) . . ?
C6A C5A H5A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C5A C6A N1A 121.9(4) . . ?
C5A C6A H6A 119.1 . . ?
N1A C6A H6A 119.1 . . ?
C12A N7A C8A 119.7(3) . . ?
C12A N7A Pd2 118.6(2) . . ?
C8A N7A Pd2 121.6(3) . . ?
N7A C8A C9A 122.2(3) . . ?
N7A C8A H8A 118.9 . . ?
C9A C8A H8A 118.9 . . ?
C8A C9A C10A 117.8(3) . . ?
C8A C9A C15A 120.8(3) . . ?
C10A C9A C15A 121.3(3) . . ?
C11A C10A C9A 119.7(4) . . ?
C11A C10A H10A 120.2 . . ?
C9A C10A H10A 120.2 . . ?
C12A C11A C10A 119.5(4) . . ?
C12A C11A H11A 120.2 . . ?
C10A C11A H11A 120.2 . . ?
N7A C12A C11A 121.1(3) . . ?
N7A C12A H12A 119.5 . . ?
C11A C12A H12A 119.5 . . ?
C18A C13A C14A 120.9(4) . . ?
C18A C13A C3A 119.0(4) . . ?
C14A C13A C3A 120.1(4) . . ?
C13A C14A C15A 119.0(4) . . ?
C13A C14A H14A 120.5 . . ?
C15A C14A H14A 120.5 . . ?
C16A C15A C14A 119.5(3) . . ?
C16A C15A C9A 118.8(3) . . ?
C14A C15A C9A 121.7(4) . . ?
C15A C16A C17A 121.8(4) . . ?
C15A C16A H16A 119.1 . . ?
C17A C16A H16A 119.1 . . ?
C18A C17A C16A 117.5(4) . . ?
C18A C17A C19A 122.1(4) . . ?
C16A C17A C19A 120.3(4) . . ?
C13A C18A C17A 121.3(4) . . ?
C13A C18A H18A 119.3 . . ?
C17A C18A H18A 119.3 . . ?
C20A C19A C23A 116.1(4) . . ?
C20A C19A C17A 122.5(4) . . ?
C23A C19A C17A 121.3(4) . . ?
C19A C20A N21A 121.1(5) . . ?
C19A C20A H20A 119.5 . . ?
N21A C20A H20A 119.5 . . ?
C22A N21A C20A 116.3(5) . . ?
C24A C22A N21A 123.9(5) . . ?
C24A C22A H22A 118.1 . . ?
N21A C22A H22A 118.1 . . ?
C24A C23A C19A 124.4(5) . . ?
C24A C23A H23A 117.8 . . ?
C19A C23A H23A 117.8 . . ?
C22A C24A C23A 118.2(4) . . ?
C22A C24A H24A 120.9 . . ?
C23A C24A H24A 120.9 . . ?
C2B N1B C6B 119.6(4) . . ?
C2B N1B Pd1 121.6(3) . . ?
C6B N1B Pd1 118.7(3) . . ?
N1B C2B C3B 122.0(4) . . ?
N1B C2B H2B 119.0 . . ?
C3B C2B H2B 119.0 . . ?
C2B C3B C4B 117.9(4) . . ?
C2B C3B C13B 121.3(4) . . ?
C4B C3B C13B 120.8(4) . . ?
C5B C4B C3B 119.6(5) . . ?
C5B C4B H4B 120.2 . . ?
C3B C4B H4B 120.2 . . ?
C6B C5B C4B 118.9(4) . . ?
C6B C5B H5B 120.6 . . ?
C4B C5B H5B 120.6 . . ?
N1B C6B C5B 122.0(4) . . ?
N1B C6B H6B 119.0 . . ?
C5B C6B H6B 119.0 . . ?
C8B N7B C12B 119.4(3) . . ?
C8B N7B Pd2 121.5(3) . . ?
C12B N7B Pd2 119.1(3) . . ?
N7B C8B C9B 121.8(4) . . ?
N7B C8B H8B 119.1 . . ?
C9B C8B H8B 119.1 . . ?
C8B C9B C10B 117.2(4) . . ?
C8B C9B C15B 121.7(4) . . ?
C10B C9B C15B 121.0(4) . . ?
C11B C10B C9B 120.0(4) . . ?
C11B C10B H10B 120.0 . . ?
C9B C10B H10B 120.0 . . ?
C12B C11B C10B 119.7(4) . . ?
C12B C11B H11B 120.1 . . ?
C10B C11B H11B 120.1 . . ?
N7B C12B C11B 121.8(4) . . ?
N7B C12B H12B 119.1 . . ?
C11B C12B H12B 119.1 . . ?
C18B C13B C14B 119.2(4) . . ?
C18B C13B C3B 119.0(4) . . ?
C14B C13B C3B 121.8(4) . . ?
C15B C14B C13B 120.2(4) . . ?
C15B C14B H14B 119.9 . . ?
C13B C14B H14B 119.9 . . ?
C14B C15B C16B 119.3(4) . . ?
C14B C15B C9B 122.3(4) . . ?
C16B C15B C9B 118.4(4) . . ?
C15B C16B C17B 121.4(4) . . ?
C15B C16B H16B 119.3 . . ?
C17B C16B H16B 119.3 . . ?
C18B C17B C16B 118.5(4) . . ?
C18B C17B C19B 120.7(4) . . ?
C16B C17B C19B 120.7(4) . . ?
C17B C18B C13B 121.3(4) . . ?
C17B C18B H18B 119.4 . . ?
C13B C18B H18B 119.4 . . ?
C20C C19B C24C 116.2(11) . . ?
C24B C19B C20B 117.4(5) . . ?
C20C C19B C17B 122.0(8) . . ?
C24C C19B C17B 121.4(8) . . ?
C24B C19B C17B 121.5(5) . . ?
C20B C19B C17B 121.1(5) . . ?
C23B C22B N21B 124.8(6) . . ?
C23C C22B N21C 122.4(12) . . ?
C23B C22B H22B 117.6 . . ?
N21B C22B H22B 117.6 . . ?
N21B C20B C19B 119.3(7) . . ?
N21B C20B H20B 120.3 . . ?
C19B C20B H20B 120.3 . . ?
C22B N21B C20B 117.0(7) . . ?
C22B C23B C24B 117.7(7) . . ?
C22B C23B H23B 121.2 . . ?
C24B C23B H23B 121.2 . . ?
C23B C24B C19B 123.7(7) . . ?
C23B C24B H24B 118.2 . . ?
C19B C24B H24B 118.2 . . ?
C19B C20C N21C 125.0(16) . . ?
C19B C20C H20C 117.5 . . ?
N21C C20C H20C 117.5 . . ?
C20C N21C C22B 113.2(13) . . ?
C22B C23C C24C 125(2) . . ?
C22B C23C H23C 117.5 . . ?
C24C C23C H23C 117.5 . . ?
C19B C24C C23C 117.3(18) . . ?
C19B C24C H24C 121.4 . . ?
C23C C24C H24C 121.4 . . ?
C1CC N1C C1CB 125.8(8) . . ?
C2CA N1C C1CB 117.4(6) . . ?
C1CC N1C C2CB 97.9(12) . . ?
C1CB N1C C2CB 97.6(9) . . ?
C2CA N1C C1CA 103.5(6) . . ?
C1CB N1C C1CA 98.8(5) . . ?
C1CC N1C Pd1 115.5(7) . . ?
C2CA N1C Pd1 112.5(5) . . ?
C1CB N1C Pd1 113.9(3) . . ?
C2CB N1C Pd1 96.1(8) . . ?
C1CA N1C Pd1 108.9(4) . . ?
N1C C1CB H1CD 109.5 . . ?
N1C C1CB H1CE 109.5 . . ?
H1CD C1CB H1CE 109.5 . . ?
N1C C1CB H1CF 109.5 . . ?
H1CD C1CB H1CF 109.5 . . ?
H1CE C1CB H1CF 109.5 . . ?
N1C C1CA H1CA 109.5 . . ?
N1C C1CA H1CB 109.5 . . ?
H1CA C1CA H1CB 109.5 . . ?
N1C C1CA H1CC 109.5 . . ?
H1CA C1CA H1CC 109.5 . . ?
H1CB C1CA H1CC 109.5 . . ?
N1C C2CA C3CA 98.4(7) . . ?
N1C C2CA H2CA 112.1 . . ?
C3CA C2CA H2CA 112.1 . . ?
N1C C2CA H2CB 112.1 . . ?
C3CA C2CA H2CB 112.1 . . ?
H2CA C2CA H2CB 109.7 . . ?
C2CA C3CA N4C 113.8(8) . . ?
C2CA C3CA H3CA 108.8 . . ?
N4C C3CA H3CA 108.8 . . ?
C2CA C3CA H3CB 108.8 . . ?
N4C C3CA H3CB 108.8 . . ?
H3CA C3CA H3CB 107.7 . . ?
N1C C1CC H1CG 109.5 . . ?
N1C C1CC H1CH 109.5 . . ?
H1CG C1CC H1CH 109.5 . . ?
N1C C1CC H1CI 109.5 . . ?
H1CG C1CC H1CI 109.5 . . ?
H1CH C1CC H1CI 109.5 . . ?
C3CB C2CB N1C 122.3(15) . . ?
C3CB C2CB H2CC 106.8 . . ?
N1C C2CB H2CC 106.8 . . ?
C3CB C2CB H2CD 106.8 . . ?
N1C C2CB H2CD 106.8 . . ?
H2CC C2CB H2CD 106.6 . . ?
N4C C3CB C2CB 94.8(13) . . ?
N4C C3CB H3CC 112.8 . . ?
C2CB C3CB H3CC 112.8 . . ?
N4C C3CB H3CD 112.8 . . ?
C2CB C3CB H3CD 112.8 . . ?
H3CC C3CB H3CD 110.2 . . ?
C4CD N4C C3CB 112.5(15) . . ?
C4CA N4C C4CB 119.0(12) . . ?
C4CA N4C C3CA 106.7(8) . . ?
C4CB N4C C3CA 107.5(11) . . ?
C4CD N4C C4CC 89.2(18) . . ?
C3CB N4C C4CC 106.5(9) . . ?
C4CD N4C Pd1 113.3(17) . . ?
C3CB N4C Pd1 120.3(8) . . ?
C4CA N4C Pd1 110.0(5) . . ?
C4CB N4C Pd1 113.2(9) . . ?
C3CA N4C Pd1 98.0(5) . . ?
C4CC N4C Pd1 110.2(6) . . ?
N4C C4CA H4CA 109.5 . . ?
N4C C4CA H4CB 109.5 . . ?
H4CA C4CA H4CB 109.5 . . ?
N4C C4CA H4CC 109.5 . . ?
H4CA C4CA H4CC 109.5 . . ?
H4CB C4CA H4CC 109.5 . . ?
N4C C4CB H4CD 109.5 . . ?
N4C C4CB H4CE 109.5 . . ?
H4CD C4CB H4CE 109.5 . . ?
N4C C4CB H4CF 109.5 . . ?
H4CD C4CB H4CF 109.5 . . ?
H4CE C4CB H4CF 109.5 . . ?
N4C C4CC H4CG 109.5 . . ?
N4C C4CC H4CH 109.5 . . ?
H4CG C4CC H4CH 109.5 . . ?
N4C C4CC H4CI 109.5 . . ?
H4CG C4CC H4CI 109.5 . . ?
H4CH C4CC H4CI 109.5 . . ?
N4C C4CD H4CJ 109.5 . . ?
N4C C4CD H4CK 109.5 . . ?
H4CJ C4CD H4CK 109.5 . . ?
N4C C4CD H4CL 109.5 . . ?
H4CJ C4CD H4CL 109.5 . . ?
H4CK C4CD H4CL 109.5 . . ?
C1DA N1D C2DA 116.6(10) . . ?
C1DD N1D C1DC 108.4(7) . . ?
C1DD N1D C2DB 111.4(7) . . ?
C1DC N1D C2DB 104.9(7) . . ?
C1DA N1D C1DB 107.5(9) . . ?
C2DA N1D C1DB 105.4(8) . . ?
C1DD N1D Pd2 113.7(5) . . ?
C1DA N1D Pd2 112.4(9) . . ?
C2DA N1D Pd2 103.5(5) . . ?
C1DC N1D Pd2 113.5(7) . . ?
C2DB N1D Pd2 104.5(4) . . ?
C1DB N1D Pd2 111.4(6) . . ?
N1D C1DA H1DA 109.5 . . ?
N1D C1DA H1DB 109.5 . . ?
H1DA C1DA H1DB 109.5 . . ?
N1D C1DA H1DC 109.5 . . ?
H1DA C1DA H1DC 109.5 . . ?
H1DB C1DA H1DC 109.5 . . ?
N1D C1DB H1DD 109.5 . . ?
N1D C1DB H1DE 109.5 . . ?
H1DD C1DB H1DE 109.5 . . ?
N1D C1DB H1DF 109.5 . . ?
H1DD C1DB H1DF 109.5 . . ?
H1DE C1DB H1DF 109.5 . . ?
C3D C2DA N1D 114.6(9) . . ?
C3D C2DA H2DA 108.6 . . ?
N1D C2DA H2DA 108.6 . . ?
C3D C2DA H2DB 108.6 . . ?
N1D C2DA H2DB 108.6 . . ?
H2DA C2DA H2DB 107.6 . . ?
N1D C1DC H1DG 109.5 . . ?
N1D C1DC H1DH 109.5 . . ?
H1DG C1DC H1DH 109.5 . . ?
N1D C1DC H1DI 109.5 . . ?
H1DG C1DC H1DI 109.5 . . ?
H1DH C1DC H1DI 109.5 . . ?
N1D C1DD H1DJ 109.5 . . ?
N1D C1DD H1DK 109.5 . . ?
H1DJ C1DD H1DK 109.5 . . ?
N1D C1DD H1DL 109.5 . . ?
H1DJ C1DD H1DL 109.5 . . ?
H1DK C1DD H1DL 109.5 . . ?
C3D C2DB N1D 112.3(8) . . ?
C3D C2DB H2DC 109.1 . . ?
N1D C2DB H2DC 109.1 . . ?
C3D C2DB H2DD 109.1 . . ?
N1D C2DB H2DD 109.1 . . ?
H2DC C2DB H2DD 107.9 . . ?
C2DB C3D N4D 117.6(6) . . ?
C2DA C3D N4D 118.3(6) . . ?
C2DA C3D H3DA 107.7 . . ?
N4D C3D H3DA 107.7 . . ?
C2DA C3D H3DB 107.7 . . ?
N4D C3D H3DB 107.7 . . ?
H3DA C3D H3DB 107.1 . . ?
C3D N4D C4DA 110.4(5) . . ?
C3D N4D C4DB 107.4(5) . . ?
C4DA N4D C4DB 108.6(4) . . ?
C3D N4D Pd2 105.2(3) . . ?
C4DA N4D Pd2 113.0(3) . . ?
C4DB N4D Pd2 112.0(3) . . ?
N4D C4DA H4DA 109.5 . . ?
N4D C4DA H4DB 109.5 . . ?
H4DA C4DA H4DB 109.5 . . ?
N4D C4DA H4DC 109.5 . . ?
H4DA C4DA H4DC 109.5 . . ?
H4DB C4DA H4DC 109.5 . . ?
N4D C4DB H4DD 109.5 . . ?
N4D C4DB H4DE 109.5 . . ?
H4DD C4DB H4DE 109.5 . . ?
N4D C4DB H4DF 109.5 . . ?
H4DD C4DB H4DF 109.5 . . ?
H4DE C4DB H4DF 109.5 . . ?
F2 B1 F1 111.1(4) . . ?
F2 B1 F3 110.6(4) . . ?
F1 B1 F3 110.2(4) . . ?
F2 B1 F4 108.0(4) . . ?
F1 B1 F4 108.5(4) . . ?
F3 B1 F4 108.3(4) . . ?
F7 B2 F6 110.1(4) . . ?
F7 B2 F8 112.9(5) . . ?
F6 B2 F8 109.9(4) . . ?
F7 B2 F5 109.1(4) . . ?
F6 B2 F5 104.9(4) . . ?
F8 B2 F5 109.6(4) . . ?
F12B B3 F11B 123.3(12) . . ?
F12A B3 F9A 116.8(10) . . ?
F12A B3 F11A 116.8(10) . . ?
F9A B3 F11A 111.3(7) . . ?
F12B B3 F9B 108.0(11) . . ?
F11B B3 F9B 108.1(12) . . ?
F12B B3 F10B 106.4(12) . . ?
F11B B3 F10B 105.1(11) . . ?
F9B B3 F10B 104.3(11) . . ?
F12A B3 F10A 100.7(9) . . ?
F9A B3 F10A 106.6(10) . . ?
F11A B3 F10A 102.4(9) . . ?
F15 B4 F14 117.8(17) . . ?
F15 B4 F13 128.5(18) . . ?
F14 B4 F13 113.2(16) . . ?
F15 B4 F16 92.8(15) . . ?
F14 B4 F16 96.6(15) . . ?
F13 B4 F16 87.6(16) . . ?
N1S C1S H1SA 109.5 . . ?
N1S C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
N1S C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
O2S N1S O1S 124.5(7) . . ?
O2S N1S C1S 118.3(6) . . ?
O1S N1S C1S 117.2(5) . . ?
N2S C2S H2SA 109.5 . . ?
N2S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
N2S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
O4S N2S O3S 124.7(11) . . ?
O4S N2S C2S 118.8(12) . . ?
O3S N2S C2S 116.5(10) . . ?
N3S C3S H3SA 109.5 . . ?
N3S C3S H3SB 109.5 . . ?
H3SA C3S H3SB 109.5 . . ?
N3S C3S H3SC 109.5 . . ?
H3SA C3S H3SC 109.5 . . ?
H3SB C3S H3SC 109.5 . . ?
O6S N3S O7S 119.4(11) . . ?
O6S N3S C3S 131.8(12) . . ?
O7S N3S C3S 108.8(12) . . ?

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
C6A N1A C2A C3A 2.7(7) . . . . ?
Pd1 N1A C2A C3A -174.8(4) . . . . ?
N1A C2A C3A C4A -1.0(7) . . . . ?
N1A C2A C3A C13A 175.9(4) . . . . ?
C2A C3A C4A C5A -1.7(8) . . . . ?
C13A C3A C4A C5A -178.5(5) . . . . ?
C3A C4A C5A C6A 2.6(10) . . . . ?
C4A C5A C6A N1A -0.9(10) . . . . ?
C2A N1A C6A C5A -1.8(8) . . . . ?
Pd1 N1A C6A C5A 175.8(5) . . . . ?
C12A N7A C8A C9A -1.5(6) . . . . ?
Pd2 N7A C8A C9A 176.2(3) . . . . ?
N7A C8A C9A C10A 1.8(6) . . . . ?
N7A C8A C9A C15A -174.9(4) . . . . ?
C8A C9A C10A C11A -1.0(6) . . . . ?
C15A C9A C10A C11A 175.6(4) . . . . ?
C9A C10A C11A C12A 0.0(6) . . . . ?
C8A N7A C12A C11A 0.4(6) . . . . ?
Pd2 N7A C12A C11A -177.4(3) . . . . ?
C10A C11A C12A N7A 0.3(6) . . . . ?
C2A C3A C13A C18A -136.2(5) . . . . ?
C4A C3A C13A C18A 40.5(7) . . . . ?
C2A C3A C13A C14A 45.2(7) . . . . ?
C4A C3A C13A C14A -138.1(5) . . . . ?
C18A C13A C14A C15A -0.8(7) . . . . ?
C3A C13A C14A C15A 177.7(4) . . . . ?
C13A C14A C15A C16A 1.1(6) . . . . ?
C13A C14A C15A C9A -178.2(4) . . . . ?
C8A C9A C15A C16A 136.7(4) . . . . ?
C10A C9A C15A C16A -39.9(6) . . . . ?
C8A C9A C15A C14A -44.0(6) . . . . ?
C10A C9A C15A C14A 139.5(4) . . . . ?
C14A C15A C16A C17A 0.3(6) . . . . ?
C9A C15A C16A C17A 179.7(4) . . . . ?
C15A C16A C17A C18A -2.0(6) . . . . ?
C15A C16A C17A C19A 175.5(4) . . . . ?
C14A C13A C18A C17A -1.0(7) . . . . ?
C3A C13A C18A C17A -179.5(4) . . . . ?
C16A C17A C18A C13A 2.4(6) . . . . ?
C19A C17A C18A C13A -175.1(4) . . . . ?
C18A C17A C19A C20A 171.5(5) . . . . ?
C16A C17A C19A C20A -5.8(7) . . . . ?
C18A C17A C19A C23A -7.1(6) . . . . ?
C16A C17A C19A C23A 175.5(4) . . . . ?
C23A C19A C20A N21A 1.1(8) . . . . ?
C17A C19A C20A N21A -177.6(5) . . . . ?
C19A C20A N21A C22A -0.6(9) . . . . ?
C20A N21A C22A C24A -0.7(10) . . . . ?
C20A C19A C23A C24A -0.4(8) . . . . ?
C17A C19A C23A C24A 178.3(5) . . . . ?
N21A C22A C24A C23A 1.4(9) . . . . ?
C19A C23A C24A C22A -0.9(8) . . . . ?
C6B N1B C2B C3B -1.9(7) . . . . ?
Pd1 N1B C2B C3B -178.1(3) . . . . ?
N1B C2B C3B C4B 1.7(7) . . . . ?
N1B C2B C3B C13B -176.2(4) . . . . ?
C2B C3B C4B C5B -1.0(8) . . . . ?
C13B C3B C4B C5B 176.9(5) . . . . ?
C3B C4B C5B C6B 0.7(9) . . . . ?
C2B N1B C6B C5B 1.5(8) . . . . ?
Pd1 N1B C6B C5B 177.8(4) . . . . ?
C4B C5B C6B N1B -0.9(9) . . . . ?
C12B N7B C8B C9B 1.3(6) . . . . ?
Pd2 N7B C8B C9B -177.0(3) . . . . ?
N7B C8B C9B C10B -1.2(6) . . . . ?
N7B C8B C9B C15B 176.4(4) . . . . ?
C8B C9B C10B C11B 0.5(6) . . . . ?
C15B C9B C10B C11B -177.1(4) . . . . ?
C9B C10B C11B C12B 0.1(7) . . . . ?
C8B N7B C12B C11B -0.7(6) . . . . ?
Pd2 N7B C12B C11B 177.7(3) . . . . ?
C10B C11B C12B N7B 0.0(7) . . . . ?
C2B C3B C13B C18B 138.0(5) . . . . ?
C4B C3B C13B C18B -39.8(7) . . . . ?
C2B C3B C13B C14B -40.5(7) . . . . ?
C4B C3B C13B C14B 141.6(5) . . . . ?
C18B C13B C14B C15B 2.2(7) . . . . ?
C3B C13B C14B C15B -179.3(4) . . . . ?
C13B C14B C15B C16B -2.5(7) . . . . ?
C13B C14B C15B C9B 176.4(4) . . . . ?
C8B C9B C15B C14B 39.8(6) . . . . ?
C10B C9B C15B C14B -142.8(5) . . . . ?
C8B C9B C15B C16B -141.3(4) . . . . ?
C10B C9B C15B C16B 36.1(6) . . . . ?
C14B C15B C16B C17B 0.8(7) . . . . ?
C9B C15B C16B C17B -178.1(4) . . . . ?
C15B C16B C17B C18B 1.0(7) . . . . ?
C15B C16B C17B C19B -178.5(4) . . . . ?
C16B C17B C18B C13B -1.2(8) . . . . ?
C19B C17B C18B C13B 178.2(5) . . . . ?
C14B C13B C18B C17B -0.4(8) . . . . ?
C3B C13B C18B C17B -178.9(5) . . . . ?
C18B C17B C19B C20C -39.8(11) . . . . ?
C16B C17B C19B C20C 139.6(10) . . . . ?
C18B C17B C19B C24C 147.9(13) . . . . ?
C16B C17B C19B C24C -32.7(14) . . . . ?
C18B C17B C19B C24B -142.0(6) . . . . ?
C16B C17B C19B C24B 37.5(8) . . . . ?
C18B C17B C19B C20B 41.6(8) . . . . ?
C16B C17B C19B C20B -139.0(6) . . . . ?
C24B C19B C20B N21B 1.0(10) . . . . ?
C17B C19B C20B N21B 177.5(6) . . . . ?
C23B C22B N21B C20B -4.9(11) . . . . ?
C19B C20B N21B C22B 2.9(10) . . . . ?
N21B C22B C23B C24B 2.5(12) . . . . ?
C22B C23B C24B C19B 1.9(12) . . . . ?
C20B C19B C24B C23B -3.6(11) . . . . ?
C17B C19B C24B C23B 179.9(7) . . . . ?
C24C C19B C20C N21C -5(2) . . . . ?
C17B C19B C20C N21C -177.9(13) . . . . ?
C19B C20C N21C C22B -1(2) . . . . ?
C23C C22B N21C C20C 10(3) . . . . ?
N21C C22B C23C C24C -12(4) . . . . ?
C20C C19B C24C C23C 4(3) . . . . ?
C17B C19B C24C C23C 176.3(18) . . . . ?
C22B C23C C24C C19B 5(4) . . . . ?
C1CB N1C C2CA C3CA -85.3(9) . . . . ?
C1CA N1C C2CA C3CA 167.1(7) . . . . ?
Pd1 N1C C2CA C3CA 49.7(9) . . . . ?
N1C C2CA C3CA N4C -61.4(10) . . . . ?
C1CC N1C C2CB C3CB 76(2) . . . . ?
C1CB N1C C2CB C3CB -155.5(18) . . . . ?
Pd1 N1C C2CB C3CB -40(2) . . . . ?
N1C C2CB C3CB N4C 52(2) . . . . ?
C2CB C3CB N4C C4CD 101(2) . . . . ?
C2CB C3CB N4C C4CC -163.0(12) . . . . ?
C2CB C3CB N4C Pd1 -36.8(15) . . . . ?
C2CA C3CA N4C C4CA -72.0(11) . . . . ?
C2CA C3CA N4C C4CB 159.2(12) . . . . ?
C2CA C3CA N4C Pd1 41.7(9) . . . . ?
C1DA N1D C2DA C3D 85.9(15) . . . . ?
C1DB N1D C2DA C3D -154.9(11) . . . . ?
Pd2 N1D C2DA C3D -37.9(12) . . . . ?
C1DD N1D C2DB C3D -89.4(11) . . . . ?
C1DC N1D C2DB C3D 153.5(11) . . . . ?
Pd2 N1D C2DB C3D 33.8(10) . . . . ?
N1D C2DB C3D N4D -45.4(12) . . . . ?
N1D C2DA C3D N4D 36.9(15) . . . . ?
C2DB C3D N4D C4DA -91.5(9) . . . . ?
C2DA C3D N4D C4DA -135.9(9) . . . . ?
C2DB C3D N4D C4DB 150.2(8) . . . . ?
C2DA C3D N4D C4DB 105.8(9) . . . . ?
C2DB C3D N4D Pd2 30.7(9) . . . . ?
C2DA C3D N4D Pd2 -13.7(10) . . . . ?

_refine_diff_density_max         0.899
_refine_diff_density_min         -0.680
_refine_diff_density_rms         0.090




####################################################################### 
# 
# 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_exp_6_auto_sq
_database_code_depnum_ccdc_archive 'CCDC 2191967'
loop_
_audit_author_name
_audit_author_address
'Shinnosuke Horiuchi'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2022-07-22 deposited with the CCDC.	2022-08-30 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT260_exp_6_auto_sq       
;
PROBLEM: Large Average Ueq of Residue Including  P2   0.311 Check
RESPONSE: This alert originates from counter anions (PF6 anion), which are  
located between Pd3L2 cages. Owing to the large solvent void between the 
cages, PF6 anions possess large structural flexibility, leading 
to the large average Ueq value in the structure. To stabilize the flexible 
structures, stereochemical (DFIX) and ADP's restraints (SIMU and DELU) were 
applied in the refinemtnt. 
;

_vrf_PLAT973_exp_6_auto_sq       
;
PROBLEM: Check Calcd Positive Resid. Density on Pd1     1.83 eA-3 
RESPONSE: Large values of positive residual density remains around the
heviest elements (Pd metal center). We assume that they originate from 
high (anharmonic) anisotropy near from disordered moieties in the structure, 
which are more pronounced for heavier elements.   
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C60 H78 F41 N12 P7 Pd3'
_chemical_formula_weight         2282.33

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      hexagonal
_space_group_IT_number           190
_space_group_name_H-M_alt        'P -6 2 c'
_space_group_name_Hall           'P -6c -2c'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x, y, -z+1/2'
'-y, x-y, -z+1/2'
'-x+y, -x, -z+1/2'
'y, x, -z'
'x-y, -y, -z'
'-x, -x+y, -z'
'y, x, z+1/2'
'x-y, -y, z+1/2'
'-x, -x+y, z+1/2'

_cell_length_a                   16.6805(5)
_cell_length_b                   16.6805(5)
_cell_length_c                   24.1520(13)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5819.7(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    4206
_cell_measurement_theta_min      3.5480
_cell_measurement_theta_max      66.2650

_exptl_crystal_description       platelet
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.302
_exptl_crystal_F_000             2268
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    5.523
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.65063
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_type           CuK\a
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Single source at offset/far, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 16.1685
_diffrn_reflns_number            13799
_diffrn_reflns_av_unetI/netI     0.0448
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.059
_diffrn_reflns_theta_max         69.936
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             3643
_reflns_number_gt                2815
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.754
_reflns_Friedel_fraction_max     0.929
_reflns_Friedel_fraction_full    0.958

_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.

  Techniques commonly applied for macromolecular structures were employed 
 to generate a molecular model and increase robustness of the refinement.
 The refinement of ADP's for disordered atoms was refined with SIMU and 
 DELU restraints. This structue was treated with SQUEEZE routine of 
 the PLATON program, because the crystal lattice contains voids filled 
 with disordered solvent molecules.
;

_computing_data_collection       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.121a (Rigaku OD, 2021)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'shelXle (Huebschle, 2014)'
_computing_publication_material  'enCIFer 1.7.3, CCDC, 2008'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1826P)²+3.6478P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3643
_refine_ls_number_parameters     235
_refine_ls_number_restraints     180
_refine_ls_R_factor_all          0.1016
_refine_ls_R_factor_gt           0.0830
_refine_ls_wR_factor_ref         0.2556
_refine_ls_wR_factor_gt          0.2268
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.109
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.61616(8) 0.93910(9) 0.250000 0.0564(5) Uani 1 2 d DS T P . .
N1A N 0.6657(6) 0.8862(6) 0.3087(4) 0.049(2) Uani 1 1 d D . . . .
C2A C 0.7575(7) 0.9329(7) 0.3194(5) 0.047(3) Uani 1 1 d . . . . .
H2A H 0.794398 0.991906 0.302780 0.057 Uiso 1 1 calc R U . . .
C3A C 0.7995(8) 0.8992(8) 0.3528(5) 0.049(3) Uani 1 1 d . . . . .
C4A C 0.7460(10) 0.8152(9) 0.3792(6) 0.062(3) Uani 1 1 d . . . . .
H4A H 0.773306 0.792325 0.404608 0.074 Uiso 1 1 calc R U . . .
C5A C 0.6513(10) 0.7647(10) 0.3680(7) 0.068(4) Uani 1 1 d . . . . .
H5A H 0.613650 0.704708 0.383254 0.081 Uiso 1 1 calc R U . . .
C6A C 0.6125(9) 0.8057(9) 0.3327(8) 0.069(4) Uani 1 1 d . . . . .
H6A H 0.547531 0.774448 0.326645 0.083 Uiso 1 1 calc R U . . .
C7A C 0.9035(8) 0.9515(8) 0.3585(5) 0.042(2) Uani 1 1 d . . . . .
C8A C 0.9518(9) 0.9049(9) 0.3584(5) 0.050(3) Uani 1 1 d . . . . .
H8A H 0.918792 0.839118 0.358204 0.060 Uiso 1 1 calc R U . . .
N1B N 0.5690(12) 0.9966(13) 0.3060(7) 0.075(4) Uani 0.5 1 d D U P A -1
C1BA C 0.6386(17) 1.064(2) 0.3458(13) 0.065(5) Uani 0.5 1 d D U P A -1
H1BA H 0.695850 1.105652 0.325947 0.078 Uiso 0.5 1 calc R U P A -1
H1BB H 0.613964 1.100501 0.363105 0.078 Uiso 0.5 1 calc R U P A -1
H1BC H 0.651591 1.030587 0.374457 0.078 Uiso 0.5 1 calc R U P A -1
C1BB C 0.4806(19) 0.931(2) 0.3315(16) 0.080(6) Uani 0.5 1 d D U P A -1
H1BD H 0.487521 0.884398 0.352237 0.096 Uiso 0.5 1 calc R U P A -1
H1BE H 0.461204 0.964213 0.356657 0.096 Uiso 0.5 1 calc R U P A -1
H1BF H 0.433739 0.900546 0.302516 0.096 Uiso 0.5 1 calc R U P A -1
C2BA C 0.560(2) 1.0674(16) 0.2745(8) 0.083(4) Uani 0.5 1 d D U P A -1
H2BA H 0.524228 1.088876 0.296404 0.100 Uiso 0.5 1 calc R U P A -1
H2BB H 0.622267 1.121240 0.267468 0.100 Uiso 0.5 1 calc R U P A -1
C3BA C 0.5140(18) 1.029(2) 0.2227(7) 0.087(4) Uani 0.5 1 d D U P A -1
H3BA H 0.510173 1.078063 0.201387 0.105 Uiso 0.5 1 calc R U P A -1
H3BB H 0.450092 0.978784 0.230027 0.105 Uiso 0.5 1 calc R U P A -1
N4B N 0.5682(15) 0.9899(15) 0.1866(8) 0.090(5) Uani 0.5 1 d D U P A -1
C4BA C 0.503(2) 0.9047(19) 0.1449(11) 0.098(7) Uani 0.5 1 d D U P A -1
H4BA H 0.541904 0.885421 0.124822 0.118 Uiso 0.5 1 calc R U P A -1
H4BB H 0.456409 0.852468 0.166413 0.118 Uiso 0.5 1 calc R U P A -1
H4BC H 0.472746 0.925211 0.118393 0.118 Uiso 0.5 1 calc R U P A -1
C4BB C 0.6650(16) 1.072(2) 0.1567(12) 0.089(8) Uani 0.5 1 d D U P A -1
H4BD H 0.693874 1.042674 0.135621 0.107 Uiso 0.5 1 calc R U P A -1
H4BE H 0.649980 1.108626 0.131631 0.107 Uiso 0.5 1 calc R U P A -1
H4BF H 0.708053 1.112154 0.185238 0.107 Uiso 0.5 1 calc R U P A -1
P1 P 0.8931(4) 1.2204(4) 0.250000 0.0747(16) Uani 1 2 d S TU P . .
F1 F 0.8894(8) 1.2145(10) 0.3174(5) 0.118(4) Uani 1 1 d . U . . .
F2 F 0.8007(9) 1.1197(8) 0.250000 0.079(3) Uani 1 2 d S TU P . .
F3 F 0.9545(11) 1.1728(11) 0.250000 0.091(4) Uani 1 2 d S TU P . .
F4 F 0.9848(12) 1.3189(11) 0.250000 0.134(6) Uani 1 2 d S TU P . .
F5 F 0.8266(10) 1.2613(9) 0.250000 0.112(5) Uani 1 2 d S TU P . .
P2 P 0.5728(14) 0.5728(14) 0.500000 0.301(11) Uani 1 2 d DS TU P . .
F7 F 0.6302(17) 0.5241(18) 0.5325(12) 0.311(11) Uani 1 1 d D U . . .
F8 F 0.5483(19) 0.6075(17) 0.5612(8) 0.311(11) Uani 1 1 d D U . . .
F9 F 0.6709(14) 0.6709(14) 0.500000 0.325(15) Uani 1 2 d DS TU P . .
F10 F 0.4801(14) 0.4801(14) 0.500000 0.310(15) Uani 1 2 d DS TU P . .
P3 P 0.333333 0.666667 0.250000 0.066(2) Uani 1 6 d S TU P . .
F11 F 0.4235(16) 0.741(2) 0.250000 0.210(13) Uani 1 2 d S TU P . .
F12 F 0.333333 0.666667 0.3114(11) 0.142(8) Uani 1 3 d S TU P . .


_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 N1B 2.030(17) . ?
Pd1 N1B 2.030(17) 4 ?
Pd1 N1A 2.049(10) . ?
Pd1 N1A 2.049(10) 4 ?
Pd1 N4B 2.09(2) . ?
N1A C6A 1.318(17) . ?
N1A C2A 1.351(14) . ?
C2A C3A 1.361(17) . ?
C2A H2A 0.9500 . ?
C3A C4A 1.385(17) . ?
C3A C7A 1.509(16) . ?
C4A C5A 1.40(2) . ?
C4A H4A 0.9500 . ?
C5A C6A 1.43(2) . ?
C5A H5A 0.9500 . ?
C6A H6A 0.9500 . ?
C7A C8A 1.371(17) . ?
C7A C8A 1.397(16) 3_675 ?
C8A H8A 0.9500 . ?
N1B C1BB 1.46(2) . ?
N1B C2BA 1.474(13) . ?
N1B C1BA 1.49(2) . ?
C1BA H1BA 0.9800 . ?
C1BA H1BB 0.9800 . ?
C1BA H1BC 0.9800 . ?
C1BB H1BD 0.9800 . ?
C1BB H1BE 0.9800 . ?
C1BB H1BF 0.9800 . ?
C2BA C3BA 1.44(2) . ?
C2BA H2BA 0.9900 . ?
C2BA H2BB 0.9900 . ?
C3BA N4B 1.61(3) . ?
C3BA H3BA 0.9900 . ?
C3BA H3BB 0.9900 . ?
N4B C4BA 1.63(2) . ?
N4B C4BB 1.67(2) . ?
C4BA H4BA 0.9800 . ?
C4BA H4BB 0.9800 . ?
C4BA H4BC 0.9800 . ?
C4BB H4BD 0.9800 . ?
C4BB H4BE 0.9800 . ?
C4BB H4BF 0.9800 . ?
P1 F5 1.566(14) . ?
P1 F3 1.580(12) . ?
P1 F4 1.589(16) . ?
P1 F2 1.615(13) . ?
P1 F1 1.631(13) . ?
P1 F1 1.631(13) 4 ?
P2 F10 1.55(2) . ?
P2 F9 1.64(2) . ?
P2 F8 1.71(2) 7_556 ?
P2 F8 1.71(2) . ?
P2 F7 1.72(2) . ?
P2 F7 1.72(2) 7_556 ?
P3 F11 1.39(2) 3_565 ?
P3 F11 1.39(2) . ?
P3 F11 1.39(2) 2_665 ?
P3 F12 1.48(3) . ?
P3 F12 1.48(3) 4 ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1B Pd1 N1B 83.6(8) . 4 ?
N1B Pd1 N1A 94.4(5) . . ?
N1B Pd1 N1A 177.5(5) 4 . ?
N1B Pd1 N1A 177.5(5) . 4 ?
N1B Pd1 N1A 94.4(5) 4 4 ?
N1A Pd1 N1A 87.5(5) . 4 ?
N1B Pd1 N4B 88.8(6) . . ?
N1B Pd1 N4B 5.4(8) 4 . ?
N1A Pd1 N4B 176.8(6) . . ?
N1A Pd1 N4B 89.3(7) 4 . ?
C6A N1A C2A 119.7(11) . . ?
C6A N1A Pd1 122.2(9) . . ?
C2A N1A Pd1 118.0(8) . . ?
N1A C2A C3A 123.0(11) . . ?
N1A C2A H2A 118.5 . . ?
C3A C2A H2A 118.5 . . ?
C2A C3A C4A 119.1(12) . . ?
C2A C3A C7A 119.8(10) . . ?
C4A C3A C7A 121.0(11) . . ?
C3A C4A C5A 118.9(13) . . ?
C3A C4A H4A 120.5 . . ?
C5A C4A H4A 120.5 . . ?
C4A C5A C6A 118.2(12) . . ?
C4A C5A H5A 120.9 . . ?
C6A C5A H5A 120.9 . . ?
N1A C6A C5A 120.9(12) . . ?
N1A C6A H6A 119.6 . . ?
C5A C6A H6A 119.6 . . ?
C8A C7A C8A 118.6(13) . 3_675 ?
C8A C7A C3A 120.3(11) . . ?
C8A C7A C3A 120.8(10) 3_675 . ?
C7A C8A C7A 121.4(13) . 2_765 ?
C7A C8A H8A 119.3 . . ?
C7A C8A H8A 119.3 2_765 . ?
C1BB N1B C2BA 110(2) . . ?
C1BB N1B C1BA 114(2) . . ?
C2BA N1B C1BA 95(2) . . ?
C1BB N1B Pd1 114.3(16) . . ?
C2BA N1B Pd1 104.6(10) . . ?
C1BA N1B Pd1 116.5(14) . . ?
N1B C1BA H1BA 109.5 . . ?
N1B C1BA H1BB 109.5 . . ?
H1BA C1BA H1BB 109.5 . . ?
N1B C1BA H1BC 109.5 . . ?
H1BA C1BA H1BC 109.5 . . ?
H1BB C1BA H1BC 109.5 . . ?
N1B C1BB H1BD 109.5 . . ?
N1B C1BB H1BE 109.5 . . ?
H1BD C1BB H1BE 109.5 . . ?
N1B C1BB H1BF 109.5 . . ?
H1BD C1BB H1BF 109.5 . . ?
H1BE C1BB H1BF 109.5 . . ?
C3BA C2BA N1B 110.0(14) . . ?
C3BA C2BA H2BA 109.7 . . ?
N1B C2BA H2BA 109.7 . . ?
C3BA C2BA H2BB 109.7 . . ?
N1B C2BA H2BB 109.7 . . ?
H2BA C2BA H2BB 108.2 . . ?
C2BA C3BA N4B 111.4(13) . . ?
C2BA C3BA H3BA 109.4 . . ?
N4B C3BA H3BA 109.4 . . ?
C2BA C3BA H3BB 109.4 . . ?
N4B C3BA H3BB 109.4 . . ?
H3BA C3BA H3BB 108.0 . . ?
C3BA N4B C4BA 115.2(15) . . ?
C3BA N4B C4BB 114.2(15) . . ?
C4BA N4B C4BB 113.1(14) . . ?
C3BA N4B Pd1 100.1(10) . . ?
C4BA N4B Pd1 108.6(16) . . ?
C4BB N4B Pd1 103.8(15) . . ?
N4B C4BA H4BA 109.5 . . ?
N4B C4BA H4BB 109.5 . . ?
H4BA C4BA H4BB 109.5 . . ?
N4B C4BA H4BC 109.5 . . ?
H4BA C4BA H4BC 109.5 . . ?
H4BB C4BA H4BC 109.5 . . ?
N4B C4BB H4BD 109.5 . . ?
N4B C4BB H4BE 109.5 . . ?
H4BD C4BB H4BE 109.5 . . ?
N4B C4BB H4BF 109.5 . . ?
H4BD C4BB H4BF 109.5 . . ?
H4BE C4BB H4BF 109.5 . . ?
F5 P1 F3 176.4(10) . . ?
F5 P1 F4 94.4(10) . . ?
F3 P1 F4 89.3(10) . . ?
F5 P1 F2 86.5(8) . . ?
F3 P1 F2 89.9(8) . . ?
F4 P1 F2 179.2(10) . . ?
F5 P1 F1 90.7(5) . . ?
F3 P1 F1 89.1(5) . . ?
F4 P1 F1 92.9(5) . . ?
F2 P1 F1 87.1(5) . . ?
F5 P1 F1 90.7(5) . 4 ?
F3 P1 F1 89.1(5) . 4 ?
F4 P1 F1 92.9(5) . 4 ?
F2 P1 F1 87.1(5) . 4 ?
F1 P1 F1 173.9(11) . 4 ?
F10 P2 F9 180.0(15) . . ?
F10 P2 F8 92.9(10) . 7_556 ?
F9 P2 F8 87.1(10) . 7_556 ?
F10 P2 F8 92.9(10) . . ?
F9 P2 F8 87.1(10) . . ?
F8 P2 F8 174(2) 7_556 . ?
F10 P2 F7 92.4(10) . . ?
F9 P2 F7 87.6(10) . . ?
F8 P2 F7 87.0(14) 7_556 . ?
F8 P2 F7 92.8(14) . . ?
F10 P2 F7 92.4(10) . 7_556 ?
F9 P2 F7 87.6(10) . 7_556 ?
F8 P2 F7 92.8(14) 7_556 7_556 ?
F8 P2 F7 87.0(14) . 7_556 ?
F7 P2 F7 175(2) . 7_556 ?
F11 P3 F11 120.002(6) 3_565 . ?
F11 P3 F11 120.00(2) 3_565 2_665 ?
F11 P3 F11 119.999(8) . 2_665 ?
F11 P3 F12 90.000(2) 3_565 . ?
F11 P3 F12 90.000(4) . . ?
F11 P3 F12 90.000(2) 2_665 . ?
F11 P3 F12 89.997(2) 3_565 4 ?
F11 P3 F12 90.000(4) . 4 ?
F11 P3 F12 90.003(2) 2_665 4 ?
F12 P3 F12 180.0 . 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
C6A N1A C2A C3A 2.4(19) . . . . ?
Pd1 N1A C2A C3A -172.5(9) . . . . ?
N1A C2A C3A C4A -2.9(19) . . . . ?
N1A C2A C3A C7A 174.4(11) . . . . ?
C2A C3A C4A C5A 4(2) . . . . ?
C7A C3A C4A C5A -173.1(12) . . . . ?
C3A C4A C5A C6A -5(2) . . . . ?
C2A N1A C6A C5A -3(2) . . . . ?
Pd1 N1A C6A C5A 171.5(12) . . . . ?
C4A C5A C6A N1A 4(3) . . . . ?
C2A C3A C7A C8A -137.4(12) . . . . ?
C4A C3A C7A C8A 39.8(19) . . . . ?
C2A C3A C7A C8A 36.1(17) . . . 3_675 ?
C4A C3A C7A C8A -146.8(12) . . . 3_675 ?
C8A C7A C8A C7A 0(2) 3_675 . . 2_765 ?
C3A C7A C8A C7A 174.1(8) . . . 2_765 ?
C1BB N1B C2BA C3BA -77(2) . . . . ?
C1BA N1B C2BA C3BA 165(2) . . . . ?
Pd1 N1B C2BA C3BA 47(2) . . . . ?
N1B C2BA C3BA N4B -57(2) . . . . ?
C2BA C3BA N4B C4BA 151(2) . . . . ?
C2BA C3BA N4B C4BB -75(2) . . . . ?
C2BA C3BA N4B Pd1 35.1(19) . . . . ?

_refine_diff_density_max         1.139
_refine_diff_density_min         -0.950
_refine_diff_density_rms         0.120




