# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_rj-19
_database_code_depnum_ccdc_archive 'CCDC 2092340'
loop_
_audit_author_name
_audit_author_address
'Farzaneh Fadaei Tirani'
;Institute of Chemical Sciences and Engineering, Ecole Polytechnique Federale de Lausanne
Switzerland
;
_audit_update_record             
;
2021-06-25 deposited with the CCDC.	2021-09-03 downloaded from the CCDC.
;
_audit_creation_date             2021-06-25
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_audit_contact_author            'Farzaneh Fadaei Tirani'

# start Validation Reply Form
_vrf_THETM01_rj-19               
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Materials such as some coordination cages often have poor
          diffraction at high angles and so we may not have integrated to
		  the preferred resolution of 0.83 Angstroms, but instead
		  to 1 Angstrom because that is the best data we can obtain.
;
_vrf_PLAT082_rj-19               
;
PROBLEM: High R1 Value ..................................       0.22 Report
RESPONSE: The structures of some coordination cages are highly disordered,
          not the least because of voids and guest molecules
		  and their ongoing changes. Therefore, reflections 
		  are broad and weak, in particular those at high angles.
		  That seems to be the reason of the high R1 values.
;
_vrf_PLAT084_rj-19               
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.55 Report
RESPONSE: The structures of some coordination cages are highly disordered,
          not the least because of voids and guest molecules
		  and their ongoing changes. Therefore, reflections 
		  are broad and weak, in particular those at high angles.
		  That seems to be the reason of the high wR2 values.
;
_vrf_PLAT973_rj-19               
;
PROBLEM: Check Calcd Positive Resid. Density on       Pd1       4.31 eA-3  
RESPONSE: Absorption correction was applied and this residual density
          is not certainly due to wrongly assigned atom types
		  or caused by unaccounted for twinning. It could be due to a 
		  very poor crystal quality, however, it represents the best
		  possible data after multiple recrystallization attempts.
;
_vrf_PLAT342_rj-19               
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.03032 Ang.  
RESPONSE: The quality of this crystal was poor, however, it represents the
          best possible data after multiple recrystallization attempts.
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C168 H118 N24 Pd6 S12, 8(C24 H20 B), 4[BPh4]'
_chemical_formula_sum            'C360 H278 B8 N24 Pd6 S12'
_chemical_formula_weight         6049.65
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C456 H360 B12 N24 Pd6 S12'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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                   22.4855(10)
_cell_length_b                   22.5246(9)
_cell_length_c                   25.9711(13)
_cell_angle_alpha                65.278(5)
_cell_angle_beta                 69.004(4)
_cell_angle_gamma                67.104(4)
_cell_volume                     10702.0(10)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    15402
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      50.8740
_cell_measurement_theta_min      3.5690
_shelx_estimated_absorpt_T_max   0.870
_shelx_estimated_absorpt_T_min   0.545
_exptl_absorpt_coefficient_mu    2.877
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.531
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.99a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on Gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics
as implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_density_diffrn    0.939
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             3114
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.0248
-1 0 0 0.0258
-1 -1 -2 0.0699
1 1 2 0.0921
0 -1 0 0.0969
0 1 0 0.1083
-1 1 -1 0.0965
2 -1 2 0.0969
-1 -1 -1 0.0621
1 1 1 0.0791
-1 -1 2 0.1174
1 1 -2 0.1212
-1 1 2 0.0734

_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.05
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9999 0.0005 -0.0004 0.0176 0.0623 -0.0407
-0.9999 -0.0005 0.0004 -0.0176 -0.0623 0.0407
-0.9999 -1.0007 -1.9986 0.0171 0.0415 0.1140
0.9999 1.0007 1.9986 -0.0171 -0.0415 -0.1140
0.0004 -1.0004 0.0002 -0.0634 0.0463 0.0019
-0.0004 1.0004 -0.0002 0.0634 -0.0463 -0.0019
-1.0005 1.0000 -0.9993 0.0948 -0.0799 0.0745
2.0006 -0.9997 1.9985 -0.1263 0.1135 -0.1509
-0.9997 -1.0008 -0.9990 -0.0319 0.0127 0.0783
0.9997 1.0008 0.9990 0.0319 -0.0127 -0.0783
-0.9990 -1.0011 1.9998 -0.1791 -0.0735 -0.0288
0.9990 1.0011 -1.9998 0.1791 0.0735 0.0288
-0.9999 0.9997 1.9995 -0.0523 -0.1661 -0.0327

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1222
_diffrn_reflns_av_unetI/netI     0.1467
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            57926
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        50.721
_diffrn_reflns_theta_max         50.721
_diffrn_reflns_theta_min         3.241
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2817
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω      1.00  58.00   1.00    7.00    --    0.00  63.00 -76.00   57
  2  ω    -10.00  26.00   1.00    7.00    --    0.00 -63.00 146.00   36
  3  ω    -71.00 -18.00   1.00    7.00    --    0.00 -63.00 146.00   53
  4  ω     86.00 132.00   1.00   28.00    --   61.04  63.00 -76.00   46
  5  ω     30.00  89.00   1.00   28.00    --   61.04 -63.00 146.00   59
  6  ω     -1.00  26.00   1.00   28.00    --   61.04 -63.00 146.00   27
  7  ω    -87.00 -56.00   1.00    7.00    --    0.00 178.00-120.00   31
  8  ω    -58.00 -33.00   1.00   28.00    --  -55.50  63.00 -76.00   25
  9  ω   -101.00 -76.00   1.00   28.00    --  -55.50 -63.00 146.00   25
 10  ω    -10.00  56.00   1.00   28.00    --   61.04 -57.00   0.00   66
 11  ω     53.00  80.00   1.00   28.00    --   61.04 -77.00  90.00   27
 12  ω     -5.00  57.00   1.00   28.00    --   61.04 -19.00 120.00   62
 13  ω     -9.00  36.00   1.00   28.00    --   61.04 -77.00  90.00   45
 14  ω    -11.00  17.00   1.00   28.00    --   61.04 -19.00   0.00   28
 15  ω     61.00 101.00   1.00   28.00    --   61.04 -19.00   0.00   40
 16  ω     61.00 102.00   1.00   28.00    --   61.04-125.00 -60.00   41
 17  ω     45.00 126.00   1.00   28.00    --   61.04  38.00 -90.00   81
 18  ω     95.00 132.00   1.00   28.00    --   61.04  57.00 -60.00   37
 19  ω     18.00 101.00   1.00   28.00    --   61.04 -99.00  90.00   83
 20  ω     20.00  93.00   1.00   28.00    --   61.04 -77.00 120.00   73
 21  ω     35.00  83.00   1.00   28.00    --   61.04  57.00 -60.00   48
 22  ω      7.00  91.00   1.00   28.00    --   61.04 -99.00   0.00   84
 23  ω     41.00  66.00   1.00   28.00    --   61.04-125.00 -30.00   25
 24  ω     45.00  70.00   1.00   28.00    --   61.04  57.00  30.00   25
 25  ω    104.00 133.00   1.00   28.00    --   61.04  57.00  30.00   29
 26  ω     31.00  85.00   1.00   28.00    --   61.04-125.00   0.00   54
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0175506000
_diffrn_orient_matrix_UB_12      0.0633675000
_diffrn_orient_matrix_UB_13      -0.0490627000
_diffrn_orient_matrix_UB_21      0.0623415000
_diffrn_orient_matrix_UB_22      -0.0462633000
_diffrn_orient_matrix_UB_23      -0.0287724000
_diffrn_orient_matrix_UB_31      -0.0407009000
_diffrn_orient_matrix_UB_32      -0.0019326000
_diffrn_orient_matrix_UB_33      -0.0357215000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13360
_reflns_number_total             21834
_reflns_odcompleteness_completeness 96.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     50.38
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.99a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2018/2 (Sheldrick, 2015)'
_refine_diff_density_max         3.003
_refine_diff_density_min         -2.081
_refine_diff_density_rms         0.270
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.899
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1516
_refine_ls_number_reflns         21834
_refine_ls_number_restraints     2993
_refine_ls_R_factor_all          0.2797
_refine_ls_R_factor_gt           0.2192
_refine_ls_restrained_S_all      1.785
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5045
_refine_ls_wR_factor_ref         0.5476
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C36-C37
 1.5 with sigma of 0.01
 C145-B3 = C139-B3 = C133-B3 = C151-B3 = C169-B4 = C175-B4 = C157-B4 = C163-B4
 = C109-B2 = C127-B2 = C121-B2 = C115-B2 = C85-B1 = C91-B1 = C97-B1 = C103-B1
 1.65 with sigma of 0.01
 C48-C46
 1.5 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
N11: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002 within
2A
All non-hydrogen atoms have similar U: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01 within 2A
Uanis(N9) = Uanis(N8)
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C29(H29), C30(H30), C32(H32), C33(H33),
 C47(H47), C45(H45), C44(H44), C43(H43), C27(H27), C28(H28), C25(H25), C26(H26),
  C52(H52), C55(H55), C56(H56), C66(H66), C68(H68), C69(H69), C70(H70),
 C62(H62), C65(H65), C64(H64), C63(H63), C39(H39), C42(H42), C41(H41), C40(H40),
  C75(H75), C76(H76), C78(H78), C79(H79), C84(H84), C83(H83), C81(H81),
 C80(H80), C12(H12), C13(H13), C14(H14), C11(H11), C7(H7), C8(H8), C15(H15),
 C17(H17), C18(H18), C19(H19), C21(H21), C22(H22), C35(H35), C36(H36), C49(H49),
  C50(H50), C58(H58), C59(H59), C72(H72), C73(H73), C90(H90), C89(H89),
 C88(H88), C87(H87), C86(H86), C96(H96), C95(H95), C94(H94), C93(H93), C92(H92),
  C102(H102), C101(H101), C100(H100), C99(H99), C98(H98), C108(H108),
 C107(H107), C106(H106), C105(H105), C104(H104), C110(H110), C111(H111),
 C112(H112), C113(H113), C114(H114), C116(H116), C117(H117), C118(H118),
 C119(H119), C120(H120), C122(H122), C123(H123), C124(H124), C125(H125),
 C126(H126), C128(H128), C129(H129), C130(H130), C131(H131), C132(H132),
 C134(H134), C135(H135), C136(H136), C137(H137), C138(H138), C140(H140),
 C141(H141), C142(H142), C143(H143), C144(H144), C150(H150), C149(H149),
 C148(H148), C147(H147), C146(H146), C152(H152), C153(H153), C154(H154),
 C155(H155), C156(H156), C158(H158), C159(H159), C160(H160), C161(H161),
 C162(H162), C168(H168), C167(H167), C166(H166), C165(H165), C164(H164),
 C170(H170), C171(H171), C172(H172), C173(H173), C174(H174), C176(H176),
 C177(H177), C178(H178), C179(H179), C180(H180)
5.b Fitted hexagon refined as free rotating group:
 N1(C1,C2,C3,C4,C5), N3(C29,C30,C31,C32,C33), N4(C47,C46,C45,C44,C43), N5(C27,
 C28,C24,C25,C26), N6(C52,C53,C54,C55,C56), N7(C66,C67,C68,C69,C70), N8(C62,C61,
 C65,C64,C63), N9(C39,C38,C42,C41,C40), N10(C75,C76,C77,C78,C79), N11(C84,C83,
 C82,C81,C80), N12(C12,C13,C14,C10,C11), C85(C90,C89,C88,C87,C86), C91(C96,C95,
 C94,C93,C92), C97(C102,C101,C100,C99,C98), C103(C108,C107,C106,C105,C104),
 C109(C110,C111,C112,C113,C114), C115(C116,C117,C118,C119,C120), C121(C122,C123,
 C124,C125,C126), C127(C128,C129,C130,C131,C132), C133(C134,C135,C136,C137,
 C138), C139(C140,C141,C142,C143,C144), C145(C150,C149,C148,C147,C146),
 C151(C152,C153,C154,C155,C156), C157(C158,C159,C160,C161,C162), C163(C168,C167,
 C166,C165,C164), C169(C170,C171,C172,C173,C174), C175(C176,C177,C178,C179,C180)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.65716(10) 0.42729(10) 0.29182(9) 0.0474(6) Uani 1 1 d . . . . .
Pd2 Pd 0.81128(10) 0.14449(9) -0.07228(9) 0.0489(7) Uani 1 1 d . . . . .
Pd3 Pd 0.76232(10) 0.75620(9) -0.24178(8) 0.0411(6) Uani 1 1 d . . . . .
S1 S 0.3520(3) 0.6967(4) 0.2313(3) 0.0524(17) Uani 1 1 d . U . . .
S2 S 0.7795(4) 0.2335(4) 0.1778(4) 0.0613(19) Uani 1 1 d . U . . .
S3 S 0.7868(4) 0.6251(3) -0.0071(3) 0.0546(18) Uani 1 1 d . U . . .
S4 S 0.4568(3) 0.3056(3) 0.3533(3) 0.0474(16) Uani 1 1 d . U . . .
S5 S 0.8657(3) 0.4790(3) -0.2247(4) 0.0569(18) Uani 1 1 d . U . . .
S6 S 0.5616(4) 0.1004(3) 0.0712(3) 0.0540(18) Uani 1 1 d . U . . .
N1 N 0.5789(6) 0.5100(6) 0.2806(7) 0.050(3) Uani 1 1 d G U . . .
C1 C 0.5809(6) 0.5678(7) 0.2865(8) 0.048(3) Uani 1 1 d G U . . .
H1 H 0.619377 0.567840 0.293702 0.058 Uiso 1 1 calc R U . . .
C2 C 0.5266(8) 0.6254(6) 0.2817(8) 0.049(3) Uani 1 1 d G U . . .
H2 H 0.527947 0.664854 0.285668 0.059 Uiso 1 1 calc R U . . .
C3 C 0.4703(7) 0.6253(7) 0.2711(8) 0.051(3) Uani 1 1 d G U . . .
C4 C 0.4683(7) 0.5675(8) 0.2652(8) 0.051(3) Uani 1 1 d G U . . .
H4 H 0.429797 0.567437 0.257988 0.061 Uiso 1 1 calc R U . . .
C5 C 0.5226(8) 0.5099(7) 0.2700(8) 0.051(3) Uani 1 1 d G U . . .
H5 H 0.521227 0.470423 0.266022 0.061 Uiso 1 1 calc R U . . .
N2 N 0.7366(11) 0.3416(11) 0.3015(10) 0.052(3) Uani 1 1 d . U . . .
N3 N 0.7107(7) 0.4736(7) 0.2133(5) 0.055(4) Uani 1 1 d G U . . .
C29 C 0.7685(8) 0.4855(8) 0.2096(6) 0.054(4) Uani 1 1 d G U . . .
H29 H 0.784462 0.469894 0.243623 0.065 Uiso 1 1 calc R U . . .
C30 C 0.8029(7) 0.5202(9) 0.1561(7) 0.054(3) Uani 1 1 d G U . . .
H30 H 0.842440 0.528372 0.153619 0.065 Uiso 1 1 calc R U . . .
C31 C 0.7795(8) 0.5430(8) 0.1064(6) 0.053(3) Uani 1 1 d G U . . .
C32 C 0.7217(8) 0.5311(9) 0.1101(6) 0.054(3) Uani 1 1 d G U . . .
H32 H 0.705743 0.546727 0.076063 0.065 Uiso 1 1 calc R U . . .
C33 C 0.6873(7) 0.4964(8) 0.1635(7) 0.052(4) Uani 1 1 d G U . . .
H33 H 0.647765 0.488249 0.166067 0.063 Uiso 1 1 calc R U . . .
N4 N 0.6034(7) 0.3786(7) 0.3679(5) 0.044(3) Uani 1 1 d G U . . .
C47 C 0.5614(8) 0.3478(8) 0.3665(5) 0.044(3) Uani 1 1 d G U . . .
H47 H 0.555483 0.353176 0.330211 0.052 Uiso 1 1 calc R U . . .
C46 C 0.5281(8) 0.3090(8) 0.4182(7) 0.046(3) Uani 1 1 d DG U . . .
C45 C 0.5368(8) 0.3011(8) 0.4713(5) 0.047(3) Uani 1 1 d G U . . .
H45 H 0.514102 0.274571 0.506585 0.056 Uiso 1 1 calc R U . . .
C44 C 0.5788(8) 0.3319(8) 0.4727(5) 0.047(3) Uani 1 1 d G U . . .
H44 H 0.584765 0.326509 0.508989 0.056 Uiso 1 1 calc R U . . .
C43 C 0.6121(7) 0.3707(8) 0.4210(7) 0.041(3) Uani 1 1 d G U . . .
H43 H 0.640788 0.391780 0.422004 0.050 Uiso 1 1 calc R U . . .
N5 N 0.8057(8) 0.1462(7) 0.0079(6) 0.057(3) Uani 1 1 d G U . . .
C27 C 0.7697(8) 0.2048(6) 0.0233(7) 0.058(4) Uani 1 1 d G U . . .
H27 H 0.746073 0.243597 -0.002633 0.069 Uiso 1 1 calc R U . . .
C28 C 0.7683(9) 0.2065(7) 0.0766(7) 0.060(4) Uani 1 1 d G U . . .
H28 H 0.743651 0.246482 0.087136 0.072 Uiso 1 1 calc R U . . .
C24 C 0.8028(10) 0.1497(8) 0.1145(6) 0.060(3) Uani 1 1 d G U . . .
C25 C 0.8388(9) 0.0911(7) 0.0991(7) 0.060(4) Uani 1 1 d G U . . .
H25 H 0.862430 0.052295 0.125050 0.072 Uiso 1 1 calc R U . . .
C26 C 0.8403(8) 0.0894(6) 0.0458(7) 0.059(4) Uani 1 1 d G U . . .
H26 H 0.864853 0.049410 0.035281 0.070 Uiso 1 1 calc R U . . .
N6 N 0.8482(7) 0.2268(6) -0.1137(7) 0.059(4) Uani 1 1 d G U . . .
C52 C 0.9160(7) 0.2181(6) -0.1363(8) 0.063(4) Uani 1 1 d G U . . .
H52 H 0.946164 0.173704 -0.127878 0.075 Uiso 1 1 calc R U . . .
C53 C 0.9398(6) 0.2743(8) -0.1712(9) 0.059(4) Uani 1 1 d G U . . .
C54 C 0.8957(8) 0.3393(6) -0.1835(8) 0.057(3) Uani 1 1 d G U . . .
C55 C 0.8279(7) 0.3480(6) -0.1609(9) 0.064(4) Uani 1 1 d G U . . .
H55 H 0.797724 0.392338 -0.169330 0.077 Uiso 1 1 calc R U . . .
C56 C 0.8041(5) 0.2917(7) -0.1260(8) 0.065(4) Uani 1 1 d G U . . .
H56 H 0.757737 0.297621 -0.110535 0.078 Uiso 1 1 calc R U . . .
N7 N 0.7738(7) 0.0641(6) -0.0304(7) 0.053(3) Uani 1 1 d G U . . .
C66 C 0.7115(7) 0.0695(6) 0.0078(7) 0.051(4) Uani 1 1 d G U . . .
H66 H 0.686932 0.110896 0.016028 0.061 Uiso 1 1 calc R U . . .
C67 C 0.6852(6) 0.0144(8) 0.0338(7) 0.051(3) Uani 1 1 d G U . . .
C68 C 0.7212(8) -0.0462(6) 0.0217(7) 0.056(4) Uani 1 1 d G U . . .
H68 H 0.703231 -0.083901 0.039555 0.067 Uiso 1 1 calc R U . . .
C69 C 0.7835(8) -0.0516(6) -0.0164(7) 0.057(4) Uani 1 1 d G U . . .
H69 H 0.808085 -0.093043 -0.024687 0.069 Uiso 1 1 calc R U . . .
C70 C 0.8098(6) 0.0035(7) -0.0425(7) 0.055(4) Uani 1 1 d G U . . .
H70 H 0.852364 -0.000215 -0.068573 0.066 Uiso 1 1 calc R U . . .
N8 N 0.8439(6) 0.6995(6) -0.2841(6) 0.041(2) Uani 1 1 d G U . . .
C62 C 0.8574(7) 0.6290(6) -0.2635(6) 0.042(3) Uani 1 1 d G U . . .
H62 H 0.828847 0.607623 -0.229588 0.050 Uiso 1 1 calc R U . . .
C61 C 0.9128(8) 0.5898(5) -0.2927(7) 0.047(3) Uani 1 1 d G U . . .
C65 C 0.9546(7) 0.6211(7) -0.3424(7) 0.048(3) Uani 1 1 d G U . . .
H65 H 0.992467 0.594287 -0.362319 0.057 Uiso 1 1 calc R U . . .
C64 C 0.9411(7) 0.6916(7) -0.3629(6) 0.049(4) Uani 1 1 d G U . . .
H64 H 0.969682 0.713013 -0.396872 0.059 Uiso 1 1 calc R U . . .
C63 C 0.8857(7) 0.7308(5) -0.3338(6) 0.046(3) Uani 1 1 d G U . . .
H63 H 0.876479 0.779045 -0.347782 0.055 Uiso 1 1 calc R U . . .
N9 N 0.8166(7) 0.7574(7) -0.1958(6) 0.041(2) Uani 1 1 d G U . . .
C39 C 0.8161(7) 0.7098(7) -0.1403(7) 0.047(3) Uani 1 1 d G U . . .
H39 H 0.788012 0.680911 -0.124434 0.056 Uiso 1 1 calc R U . . .
C38 C 0.8568(8) 0.7045(8) -0.1081(5) 0.049(3) Uani 1 1 d G U . . .
C42 C 0.8979(7) 0.7468(8) -0.1313(7) 0.050(3) Uani 1 1 d G U . . .
H42 H 0.925689 0.743242 -0.109282 0.060 Uiso 1 1 calc R U . . .
C41 C 0.8984(7) 0.7944(7) -0.1868(7) 0.045(3) Uani 1 1 d G U . . .
H41 H 0.926521 0.823314 -0.202726 0.054 Uiso 1 1 calc R U . . .
C40 C 0.8578(8) 0.7997(7) -0.2191(5) 0.042(3) Uani 1 1 d G U . . .
H40 H 0.858097 0.832185 -0.257026 0.050 Uiso 1 1 calc R U . . .
N10 N 0.7073(8) 0.7550(8) -0.2878(7) 0.053(3) Uani 1 1 d G U . . .
C75 C 0.7228(7) 0.7809(8) -0.3484(7) 0.051(4) Uani 1 1 d G U . . .
H75 H 0.758689 0.800510 -0.368306 0.061 Uiso 1 1 calc R U . . .
C76 C 0.6857(9) 0.7780(9) -0.3797(6) 0.052(4) Uani 1 1 d G U . . .
H76 H 0.696343 0.795724 -0.421101 0.062 Uiso 1 1 calc R U . . .
C77 C 0.6332(8) 0.7493(9) -0.3505(8) 0.056(4) Uani 1 1 d G U . . .
C78 C 0.6177(8) 0.7234(9) -0.2900(8) 0.059(4) Uani 1 1 d G U . . .
H78 H 0.581797 0.703748 -0.270070 0.071 Uiso 1 1 calc R U . . .
C79 C 0.6547(9) 0.7262(9) -0.2586(6) 0.058(4) Uani 1 1 d G U . . .
H79 H 0.644142 0.708533 -0.217274 0.070 Uiso 1 1 calc R U . . .
N11 N 0.6798(5) 0.8134(5) -0.2021(5) 0.033(3) Uani 1 1 d G U . . .
C84 C 0.6610(6) 0.8834(6) -0.2298(5) 0.038(4) Uani 1 1 d G U . . .
H84 H 0.688745 0.903703 -0.265197 0.045 Uiso 1 1 calc R U . . .
C83 C 0.6016(7) 0.9237(5) -0.2057(6) 0.042(4) Uani 1 1 d G U . . .
H83 H 0.588761 0.971545 -0.224631 0.051 Uiso 1 1 calc R U . . .
C82 C 0.5610(6) 0.8940(6) -0.1539(6) 0.040(4) Uani 1 1 d G U . . .
C81 C 0.5798(6) 0.8240(6) -0.1262(5) 0.041(4) Uani 1 1 d G U . . .
H81 H 0.552092 0.803752 -0.090819 0.049 Uiso 1 1 calc R U . . .
C80 C 0.6392(7) 0.7837(5) -0.1503(6) 0.038(4) Uani 1 1 d G U . . .
H80 H 0.652076 0.735909 -0.131385 0.046 Uiso 1 1 calc R U . . .
N12 N 0.1844(7) 0.8554(8) 0.1518(6) 0.055(4) Uani 1 1 d G U . . .
C12 C 0.1272(6) 0.8854(8) 0.1866(7) 0.054(4) Uani 1 1 d G U . . .
H12 H 0.088264 0.911180 0.172124 0.065 Uiso 1 1 calc R U . . .
C13 C 0.1269(6) 0.8777(8) 0.2427(6) 0.057(4) Uani 1 1 d G U . . .
H13 H 0.087747 0.898229 0.266488 0.068 Uiso 1 1 calc R U . . .
C14 C 0.1838(8) 0.8401(9) 0.2639(6) 0.059(4) Uani 1 1 d G U . . .
H14 H 0.183609 0.834798 0.302197 0.070 Uiso 1 1 calc R U . . .
C10 C 0.2411(6) 0.8101(8) 0.2290(7) 0.055(3) Uani 1 1 d G U . . .
C11 C 0.2414(6) 0.8178(8) 0.1730(7) 0.055(4) Uani 1 1 d G U . . .
H11 H 0.280506 0.797266 0.149180 0.066 Uiso 1 1 calc R U . . .
C6 C 0.4096(14) 0.6865(14) 0.2670(12) 0.052(3) Uani 1 1 d . U . . .
C7 C 0.3938(13) 0.7342(13) 0.2897(12) 0.052(3) Uani 1 1 d . U . . .
H7 H 0.419373 0.736407 0.310706 0.063 Uiso 1 1 calc R U . . .
C8 C 0.3321(13) 0.7826(14) 0.2780(13) 0.054(3) Uani 1 1 d . U . . .
H8 H 0.312573 0.822369 0.289219 0.065 Uiso 1 1 calc R U . . .
C9 C 0.3037(14) 0.7655(14) 0.2486(13) 0.054(3) Uani 1 1 d . U . . .
C15 C 0.7439(14) 0.3030(13) 0.2693(13) 0.052(3) Uani 1 1 d . U . . .
H15 H 0.719148 0.320254 0.240542 0.063 Uiso 1 1 calc R U . . .
C16 C 0.7905(14) 0.2348(13) 0.2801(13) 0.057(3) Uani 1 1 d . U . . .
C17 C 0.8273(15) 0.2167(14) 0.3201(13) 0.059(3) Uani 1 1 d . U . . .
H17 H 0.859983 0.173762 0.326928 0.071 Uiso 1 1 calc R U . . .
C18 C 0.8178(15) 0.2608(14) 0.3520(13) 0.060(3) Uani 1 1 d . U . . .
H18 H 0.842486 0.250315 0.379170 0.072 Uiso 1 1 calc R U . . .
C19 C 0.7660(14) 0.3221(14) 0.3367(13) 0.055(4) Uani 1 1 d . U . . .
H19 H 0.753794 0.351304 0.358870 0.066 Uiso 1 1 calc R U . . .
C20 C 0.8012(15) 0.1937(14) 0.2458(13) 0.060(3) Uani 1 1 d . U . . .
C21 C 0.8230(14) 0.1253(14) 0.2581(14) 0.061(3) Uani 1 1 d . U . . .
H21 H 0.834906 0.094387 0.293638 0.074 Uiso 1 1 calc R U . . .
C22 C 0.8263(15) 0.1049(14) 0.2127(13) 0.061(3) Uani 1 1 d . U . . .
H22 H 0.842002 0.058394 0.214944 0.073 Uiso 1 1 calc R U . . .
C23 C 0.8056(15) 0.1561(14) 0.1645(14) 0.062(3) Uani 1 1 d . U . . .
C34 C 0.8203(14) 0.5814(14) 0.0564(13) 0.056(3) Uani 1 1 d . U . . .
C35 C 0.8731(14) 0.5984(14) 0.0446(13) 0.059(4) Uani 1 1 d . U . . .
H35 H 0.895561 0.588494 0.073306 0.071 Uiso 1 1 calc R U . . .
C36 C 0.8940(13) 0.6316(13) -0.0126(12) 0.061(4) Uani 1 1 d D U . . .
H36 H 0.939019 0.632214 -0.028139 0.073 Uiso 1 1 calc R U . . .
C37 C 0.8465(12) 0.6675(13) -0.0517(11) 0.054(3) Uani 1 1 d D U . . .
C48 C 0.4838(12) 0.2737(13) 0.4164(12) 0.048(2) Uani 1 1 d D U . . .
C49 C 0.4547(13) 0.2290(13) 0.4571(12) 0.048(3) Uani 1 1 d . U . . .
H49 H 0.459477 0.209070 0.496148 0.058 Uiso 1 1 calc R U . . .
C50 C 0.4137(13) 0.2138(14) 0.4345(12) 0.047(3) Uani 1 1 d . U . . .
H50 H 0.390418 0.180289 0.456553 0.057 Uiso 1 1 calc R U . . .
C51 C 0.4128(13) 0.2488(14) 0.3843(12) 0.049(3) Uani 1 1 d . U . . .
C57 C 0.9217(13) 0.3982(13) -0.2200(14) 0.058(3) Uani 1 1 d . U . . .
C58 C 0.9854(14) 0.4000(13) -0.2523(13) 0.056(4) Uani 1 1 d . U . . .
H58 H 1.024227 0.362397 -0.251474 0.068 Uiso 1 1 calc R U . . .
C59 C 0.9814(14) 0.4683(13) -0.2866(13) 0.054(4) Uani 1 1 d . U . . .
H59 H 1.015958 0.481054 -0.319247 0.065 Uiso 1 1 calc R U . . .
C60 C 0.9253(13) 0.5149(12) -0.2702(13) 0.051(3) Uani 1 1 d . U . . .
C71 C 0.6187(14) 0.0243(12) 0.0729(12) 0.051(3) Uani 1 1 d . U . . .
C72 C 0.5940(14) -0.0281(13) 0.1112(11) 0.051(4) Uani 1 1 d . U . . .
H72 H 0.616598 -0.074523 0.114350 0.061 Uiso 1 1 calc R U . . .
C73 C 0.5308(14) -0.0061(12) 0.1460(12) 0.052(4) Uani 1 1 d . U . . .
H73 H 0.506893 -0.036340 0.176210 0.062 Uiso 1 1 calc R U . . .
C74 C 0.5074(14) 0.0633(12) 0.1316(12) 0.051(4) Uani 1 1 d . U . . .
C85 C 0.6115(9) 0.7476(8) 0.1402(6) 0.051(3) Uani 1 1 d DG U . . .
C90 C 0.5824(7) 0.7862(7) 0.1776(7) 0.051(3) Uani 1 1 d G U . . .
H90 H 0.547646 0.827068 0.168619 0.061 Uiso 1 1 calc R U . . .
C89 C 0.6041(8) 0.7651(7) 0.2279(6) 0.051(3) Uani 1 1 d G U . . .
H89 H 0.584169 0.791536 0.253418 0.061 Uiso 1 1 calc R U . . .
C88 C 0.6549(9) 0.7054(8) 0.2410(6) 0.053(4) Uani 1 1 d G U . . .
H88 H 0.669758 0.690956 0.275418 0.064 Uiso 1 1 calc R U . . .
C87 C 0.6841(7) 0.6667(7) 0.2037(7) 0.054(4) Uani 1 1 d G U . . .
H87 H 0.718824 0.625906 0.212620 0.065 Uiso 1 1 calc R U . . .
C86 C 0.6624(8) 0.6878(7) 0.1533(6) 0.052(3) Uani 1 1 d G U . . .
H86 H 0.682302 0.661436 0.127821 0.063 Uiso 1 1 calc R U . . .
C91 C 0.5852(9) 0.7054(7) 0.0680(7) 0.051(3) Uani 1 1 d DG U . . .
C96 C 0.5529(9) 0.6603(8) 0.1144(6) 0.051(3) Uani 1 1 d G U . . .
H96 H 0.531790 0.668925 0.150459 0.062 Uiso 1 1 calc R U . . .
C95 C 0.5515(8) 0.6027(7) 0.1079(6) 0.050(3) Uani 1 1 d G U . . .
H95 H 0.529374 0.571938 0.139569 0.060 Uiso 1 1 calc R U . . .
C94 C 0.5824(9) 0.5902(7) 0.0551(7) 0.051(4) Uani 1 1 d G U . . .
H94 H 0.581381 0.550798 0.050677 0.061 Uiso 1 1 calc R U . . .
C93 C 0.6147(9) 0.6352(8) 0.0088(6) 0.052(3) Uani 1 1 d G U . . .
H93 H 0.635804 0.626645 -0.027326 0.062 Uiso 1 1 calc R U . . .
C92 C 0.6161(8) 0.6928(7) 0.0152(6) 0.052(3) Uani 1 1 d G U . . .
H92 H 0.638220 0.723633 -0.016437 0.062 Uiso 1 1 calc R U . . .
C97 C 0.6452(7) 0.8062(8) 0.0236(6) 0.049(3) Uani 1 1 d DG U . . .
C102 C 0.7106(8) 0.7850(8) 0.0280(6) 0.053(4) Uani 1 1 d G U . . .
H102 H 0.722349 0.754297 0.063601 0.063 Uiso 1 1 calc R U . . .
C101 C 0.7588(6) 0.8087(8) -0.0198(7) 0.054(4) Uani 1 1 d G U . . .
H101 H 0.803472 0.794274 -0.016826 0.065 Uiso 1 1 calc R U . . .
C100 C 0.7415(7) 0.8536(8) -0.0719(6) 0.055(4) Uani 1 1 d G U . . .
H100 H 0.774477 0.869879 -0.104598 0.066 Uiso 1 1 calc R U . . .
C99 C 0.6761(8) 0.8748(8) -0.0763(6) 0.052(4) Uani 1 1 d G U . . .
H99 H 0.664359 0.905509 -0.111943 0.062 Uiso 1 1 calc R U . . .
C98 C 0.6279(6) 0.8511(8) -0.0285(7) 0.049(4) Uani 1 1 d G U . . .
H98 H 0.583235 0.865534 -0.031517 0.059 Uiso 1 1 calc R U . . .
C103 C 0.5142(6) 0.8326(7) 0.0780(8) 0.056(3) Uani 1 1 d DG U . . .
C108 C 0.5136(6) 0.8998(8) 0.0623(8) 0.054(4) Uani 1 1 d G U . . .
H108 H 0.554062 0.910672 0.052146 0.065 Uiso 1 1 calc R U . . .
C107 C 0.4540(8) 0.9512(6) 0.0613(8) 0.054(4) Uani 1 1 d G U . . .
H107 H 0.453592 0.997159 0.050555 0.065 Uiso 1 1 calc R U . . .
C106 C 0.3948(6) 0.9353(7) 0.0761(8) 0.057(4) Uani 1 1 d G U . . .
H106 H 0.354033 0.970457 0.075488 0.069 Uiso 1 1 calc R U . . .
C105 C 0.3954(6) 0.8681(8) 0.0919(8) 0.057(4) Uani 1 1 d G U . . .
H105 H 0.354944 0.857268 0.102013 0.069 Uiso 1 1 calc R U . . .
C104 C 0.4550(8) 0.8167(6) 0.0928(8) 0.057(4) Uani 1 1 d G U . . .
H104 H 0.455414 0.770780 0.103604 0.068 Uiso 1 1 calc R U . . .
B1 B 0.5877(6) 0.7730(6) 0.0782(6) 0.053(3) Uani 1 1 d D U . . .
C109 C 0.4899(9) 0.8156(7) 0.3744(9) 0.069(3) Uani 1 1 d DG U . . .
C110 C 0.4758(8) 0.7587(9) 0.3787(9) 0.068(4) Uani 1 1 d G U . . .
H110 H 0.433372 0.762685 0.375756 0.081 Uiso 1 1 calc R U . . .
C111 C 0.5237(10) 0.6959(7) 0.3872(9) 0.069(4) Uani 1 1 d G U . . .
H111 H 0.514027 0.657031 0.390046 0.083 Uiso 1 1 calc R U . . .
C112 C 0.5857(9) 0.6901(7) 0.3914(8) 0.070(4) Uani 1 1 d G U . . .
H112 H 0.618482 0.647219 0.397225 0.084 Uiso 1 1 calc R U . . .
C113 C 0.5999(8) 0.7470(9) 0.3872(9) 0.070(4) Uani 1 1 d G U . . .
H113 H 0.642283 0.743060 0.390115 0.084 Uiso 1 1 calc R U . . .
C114 C 0.5520(10) 0.8098(7) 0.3787(9) 0.069(4) Uani 1 1 d G U . . .
H114 H 0.561629 0.848714 0.375826 0.083 Uiso 1 1 calc R U . . .
C115 C 0.3829(10) 0.8701(10) 0.4370(6) 0.073(4) Uani 1 1 d DG U . . .
C116 C 0.3300(11) 0.8439(10) 0.4524(7) 0.074(4) Uani 1 1 d G U . . .
H116 H 0.319620 0.835858 0.423970 0.089 Uiso 1 1 calc R U . . .
C117 C 0.2922(9) 0.8296(10) 0.5095(9) 0.076(4) Uani 1 1 d G U . . .
H117 H 0.255987 0.811776 0.519988 0.091 Uiso 1 1 calc R U . . .
C118 C 0.3074(10) 0.8415(10) 0.5511(6) 0.077(4) Uani 1 1 d G U . . .
H118 H 0.281516 0.831698 0.590066 0.092 Uiso 1 1 calc R U . . .
C119 C 0.3603(11) 0.8676(10) 0.5357(7) 0.074(4) Uani 1 1 d G U . . .
H119 H 0.370679 0.875702 0.564127 0.089 Uiso 1 1 calc R U . . .
C120 C 0.3981(9) 0.8819(10) 0.4786(8) 0.072(4) Uani 1 1 d G U . . .
H120 H 0.434313 0.899784 0.468110 0.087 Uiso 1 1 calc R U . . .
C121 C 0.3910(10) 0.9042(9) 0.3176(7) 0.067(3) Uani 1 1 d DG U . . .
C122 C 0.4255(7) 0.8826(8) 0.2693(8) 0.065(4) Uani 1 1 d G U . . .
H122 H 0.469311 0.852894 0.267639 0.079 Uiso 1 1 calc R U . . .
C123 C 0.3958(9) 0.9046(9) 0.2233(6) 0.066(4) Uani 1 1 d G U . . .
H123 H 0.419417 0.889888 0.190293 0.079 Uiso 1 1 calc R U . . .
C124 C 0.3317(9) 0.9482(9) 0.2257(7) 0.067(4) Uani 1 1 d G U . . .
H124 H 0.311432 0.963183 0.194305 0.081 Uiso 1 1 calc R U . . .
C125 C 0.2972(7) 0.9697(8) 0.2740(8) 0.067(4) Uani 1 1 d G U . . .
H125 H 0.253340 0.999483 0.275663 0.080 Uiso 1 1 calc R U . . .
C126 C 0.3268(9) 0.9478(9) 0.3200(7) 0.068(4) Uani 1 1 d G U . . .
H126 H 0.303233 0.962490 0.353010 0.081 Uiso 1 1 calc R U . . .
C127 C 0.4553(11) 0.9540(8) 0.3470(9) 0.079(3) Uani 1 1 d DG U . . .
C128 C 0.5085(11) 0.9603(8) 0.2987(9) 0.081(4) Uani 1 1 d G U . . .
H128 H 0.532925 0.923231 0.284150 0.097 Uiso 1 1 calc R U . . .
C129 C 0.5260(10) 1.0210(10) 0.2718(8) 0.085(5) Uani 1 1 d G U . . .
H129 H 0.562417 1.025312 0.238823 0.102 Uiso 1 1 calc R U . . .
C130 C 0.4903(11) 1.0753(8) 0.2932(9) 0.084(5) Uani 1 1 d G U . . .
H130 H 0.502318 1.116732 0.274755 0.101 Uiso 1 1 calc R U . . .
C131 C 0.4371(11) 1.0690(8) 0.3414(9) 0.086(4) Uani 1 1 d G U . . .
H131 H 0.412725 1.106070 0.356013 0.104 Uiso 1 1 calc R U . . .
C132 C 0.4196(10) 1.0083(10) 0.3684(8) 0.084(4) Uani 1 1 d G U . . .
H132 H 0.383232 1.003989 0.401340 0.101 Uiso 1 1 calc R U . . .
B2 B 0.4280(7) 0.8868(7) 0.3690(6) 0.073(3) Uani 1 1 d D U . . .
C133 C 0.7849(11) 0.4104(11) 0.4999(10) 0.091(4) Uani 1 1 d DG U . . .
C134 C 0.7619(12) 0.3850(12) 0.4726(7) 0.090(4) Uani 1 1 d G U . . .
H134 H 0.772045 0.398692 0.431210 0.108 Uiso 1 1 calc R U . . .
C135 C 0.7239(12) 0.3396(12) 0.5058(10) 0.090(4) Uani 1 1 d G U . . .
H135 H 0.708192 0.322213 0.487106 0.108 Uiso 1 1 calc R U . . .
C136 C 0.7090(12) 0.3196(11) 0.5663(10) 0.092(5) Uani 1 1 d G U . . .
H136 H 0.683126 0.288519 0.588953 0.110 Uiso 1 1 calc R U . . .
C137 C 0.7321(12) 0.3450(12) 0.5936(7) 0.091(5) Uani 1 1 d G U . . .
H137 H 0.721914 0.331303 0.634906 0.110 Uiso 1 1 calc R U . . .
C138 C 0.7700(12) 0.3904(12) 0.5604(10) 0.091(4) Uani 1 1 d G U . . .
H138 H 0.785768 0.407782 0.579010 0.109 Uiso 1 1 calc R U . . .
C139 C 0.8389(13) 0.4933(13) 0.3904(7) 0.101(4) Uani 1 1 d DG U . . .
C140 C 0.8709(13) 0.4480(9) 0.3589(10) 0.102(5) Uani 1 1 d G U . . .
H140 H 0.886828 0.400759 0.378578 0.123 Uiso 1 1 calc R U . . .
C141 C 0.8796(12) 0.4719(12) 0.2987(10) 0.103(5) Uani 1 1 d G U . . .
H141 H 0.901472 0.440956 0.277214 0.123 Uiso 1 1 calc R U . . .
C142 C 0.8563(13) 0.5411(13) 0.2700(7) 0.105(5) Uani 1 1 d G U . . .
H142 H 0.862246 0.557423 0.228831 0.126 Uiso 1 1 calc R U . . .
C143 C 0.8243(12) 0.5864(9) 0.3015(10) 0.105(5) Uani 1 1 d G U . . .
H143 H 0.808375 0.633694 0.281812 0.126 Uiso 1 1 calc R U . . .
C144 C 0.8156(12) 0.5625(12) 0.3617(10) 0.103(5) Uani 1 1 d G U . . .
H144 H 0.793731 0.593498 0.383176 0.124 Uiso 1 1 calc R U . . .
C145 C 0.7873(12) 0.5312(10) 0.4876(11) 0.094(4) Uani 1 1 d DG U . . .
C150 C 0.8187(9) 0.5504(11) 0.5131(11) 0.095(4) Uani 1 1 d G U . . .
H150 H 0.862575 0.524992 0.517547 0.114 Uiso 1 1 calc R U . . .
C149 C 0.7858(12) 0.6068(12) 0.5320(11) 0.097(5) Uani 1 1 d G U . . .
H149 H 0.807187 0.619867 0.549459 0.116 Uiso 1 1 calc R U . . .
C148 C 0.7215(12) 0.6439(10) 0.5255(11) 0.097(5) Uani 1 1 d G U . . .
H148 H 0.699041 0.682443 0.538460 0.117 Uiso 1 1 calc R U . . .
C147 C 0.6902(10) 0.6247(11) 0.5000(11) 0.097(5) Uani 1 1 d G U . . .
H147 H 0.646282 0.650144 0.495552 0.117 Uiso 1 1 calc R U . . .
C146 C 0.7231(12) 0.5684(12) 0.4811(11) 0.096(4) Uani 1 1 d G U . . .
H146 H 0.701669 0.555270 0.463639 0.116 Uiso 1 1 calc R U . . .
C151 C 0.9058(9) 0.4320(12) 0.4725(11) 0.097(4) Uani 1 1 d DG U . . .
C152 C 0.9283(11) 0.3635(12) 0.5035(11) 0.100(5) Uani 1 1 d G U . . .
H152 H 0.898942 0.335727 0.521242 0.120 Uiso 1 1 calc R U . . .
C153 C 0.9938(12) 0.3356(9) 0.5086(10) 0.101(5) Uani 1 1 d G U . . .
H153 H 1.009236 0.288777 0.529788 0.122 Uiso 1 1 calc R U . . .
C154 C 1.0368(9) 0.3763(12) 0.4827(11) 0.103(5) Uani 1 1 d G U . . .
H154 H 1.081591 0.357202 0.486157 0.123 Uiso 1 1 calc R U . . .
C155 C 1.0143(11) 0.4448(11) 0.4517(11) 0.098(5) Uani 1 1 d G U . . .
H155 H 1.043651 0.472578 0.433980 0.117 Uiso 1 1 calc R U . . .
C156 C 0.9488(12) 0.4727(9) 0.4466(10) 0.095(4) Uani 1 1 d G U . . .
H156 H 0.933357 0.519529 0.425434 0.113 Uiso 1 1 calc R U . . .
B3 B 0.8290(8) 0.4661(8) 0.4622(7) 0.096(3) Uani 1 1 d D U . . .
C157 C 1.0372(10) 0.0456(9) 0.2691(5) 0.068(3) Uani 1 1 d DG U . . .
C158 C 1.1049(9) 0.0238(9) 0.2459(7) 0.071(4) Uani 1 1 d G U . . .
H158 H 1.134294 -0.004444 0.271087 0.085 Uiso 1 1 calc R U . . .
C159 C 1.1298(7) 0.0435(10) 0.1858(8) 0.074(4) Uani 1 1 d G U . . .
H159 H 1.176051 0.028648 0.169954 0.089 Uiso 1 1 calc R U . . .
C160 C 1.0868(10) 0.0849(9) 0.1490(5) 0.071(4) Uani 1 1 d G U . . .
H160 H 1.103771 0.098327 0.107938 0.085 Uiso 1 1 calc R U . . .
C161 C 1.0191(9) 0.1066(9) 0.1722(7) 0.068(4) Uani 1 1 d G U . . .
H161 H 0.989733 0.134912 0.147054 0.082 Uiso 1 1 calc R U . . .
C162 C 0.9943(7) 0.0870(9) 0.2323(8) 0.066(4) Uani 1 1 d G U . . .
H162 H 0.947974 0.101821 0.248186 0.079 Uiso 1 1 calc R U . . .
C163 C 0.9970(11) 0.0789(8) 0.3676(8) 0.066(3) Uani 1 1 d DG U . . .
C168 C 0.9983(10) 0.1450(9) 0.3320(6) 0.065(4) Uani 1 1 d G U . . .
H168 H 1.008173 0.156431 0.290874 0.078 Uiso 1 1 calc R U . . .
C167 C 0.9852(11) 0.1942(7) 0.3567(7) 0.064(4) Uani 1 1 d G U . . .
H167 H 0.986108 0.239318 0.332407 0.076 Uiso 1 1 calc R U . . .
C166 C 0.9708(11) 0.1774(8) 0.4169(8) 0.065(4) Uani 1 1 d G U . . .
H166 H 0.961797 0.211040 0.433804 0.078 Uiso 1 1 calc R U . . .
C165 C 0.9694(10) 0.1114(9) 0.4525(6) 0.065(4) Uani 1 1 d G U . . .
H165 H 0.959550 0.099873 0.493668 0.078 Uiso 1 1 calc R U . . .
C164 C 0.9825(11) 0.0621(7) 0.4278(7) 0.065(4) Uani 1 1 d G U . . .
H164 H 0.981615 0.016985 0.452136 0.078 Uiso 1 1 calc R U . . .
C169 C 1.0624(9) -0.0532(8) 0.3708(9) 0.075(4) Uani 1 1 d DG U . . .
C170 C 1.0495(9) -0.1155(10) 0.3897(9) 0.078(4) Uani 1 1 d G U . . .
H170 H 1.010253 -0.117341 0.385180 0.093 Uiso 1 1 calc R U . . .
C171 C 1.0941(10) -0.1751(7) 0.4153(9) 0.082(5) Uani 1 1 d G U . . .
H171 H 1.085266 -0.217670 0.428265 0.099 Uiso 1 1 calc R U . . .
C172 C 1.1515(9) -0.1724(8) 0.4220(9) 0.082(5) Uani 1 1 d G U . . .
H172 H 1.181980 -0.213120 0.439459 0.099 Uiso 1 1 calc R U . . .
C173 C 1.1644(9) -0.1101(10) 0.4030(9) 0.082(5) Uani 1 1 d G U . . .
H173 H 1.203682 -0.108241 0.407566 0.099 Uiso 1 1 calc R U . . .
C174 C 1.1199(10) -0.0505(7) 0.3774(9) 0.078(4) Uani 1 1 d G U . . .
H174 H 1.128670 -0.007912 0.364480 0.094 Uiso 1 1 calc R U . . .
C175 C 0.9357(7) 0.0051(10) 0.3536(9) 0.063(3) Uani 1 1 d DG U . . .
C176 C 0.8813(9) 0.0279(9) 0.3947(8) 0.062(4) Uani 1 1 d G U . . .
H176 H 0.884618 0.053638 0.414154 0.075 Uiso 1 1 calc R U . . .
C177 C 0.8222(8) 0.0131(9) 0.4073(7) 0.065(4) Uani 1 1 d G U . . .
H177 H 0.784997 0.028656 0.435347 0.078 Uiso 1 1 calc R U . . .
C178 C 0.8173(7) -0.0246(9) 0.3788(8) 0.065(4) Uani 1 1 d G U . . .
H178 H 0.776902 -0.034715 0.387370 0.078 Uiso 1 1 calc R U . . .
C179 C 0.8717(9) -0.0474(9) 0.3377(8) 0.065(4) Uani 1 1 d G U . . .
H179 H 0.868428 -0.073105 0.318200 0.078 Uiso 1 1 calc R U . . .
C180 C 0.9309(8) -0.0325(9) 0.3251(8) 0.063(3) Uani 1 1 d G U . . .
H180 H 0.968050 -0.048123 0.297006 0.076 Uiso 1 1 calc R U . . .
B4 B 1.0083(7) 0.0184(7) 0.3412(6) 0.066(3) 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 N1 2.004(11) . ?
Pd1 N2 2.05(2) . ?
Pd1 N3 2.033(11) . ?
Pd1 N4 2.019(11) . ?
Pd2 N5 2.057(12) . ?
Pd2 N6 2.042(11) . ?
Pd2 N7 2.014(11) . ?
Pd2 N12 2.031(12) 2_665 ?
Pd3 N8 2.027(10) . ?
Pd3 N9 2.003(11) . ?
Pd3 N10 2.019(11) . ?
Pd3 N11 2.011(9) . ?
S1 C6 1.74(3) . ?
S1 C9 1.65(3) . ?
S2 C20 1.76(3) . ?
S2 C23 1.75(3) . ?
S3 C34 1.79(3) . ?
S3 C37 1.74(3) . ?
S4 C48 1.72(3) . ?
S4 C51 1.68(3) . ?
S5 C57 1.75(3) . ?
S5 C60 1.66(3) . ?
S6 C71 1.69(3) . ?
S6 C74 1.72(3) . ?
N1 C1 1.3900 . ?
N1 C5 1.3900 . ?
C1 H1 0.9500 . ?
C1 C2 1.3900 . ?
C2 H2 0.9500 . ?
C2 C3 1.3900 . ?
C3 C4 1.3900 . ?
C3 C6 1.51(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.3900 . ?
C5 H5 0.9500 . ?
N2 C15 1.37(3) . ?
N2 C19 1.15(3) . ?
N3 C29 1.3900 . ?
N3 C33 1.3900 . ?
C29 H29 0.9500 . ?
C29 C30 1.3900 . ?
C30 H30 0.9500 . ?
C30 C31 1.3900 . ?
C31 C32 1.3900 . ?
C31 C34 1.45(3) . ?
C32 H32 0.9500 . ?
C32 C33 1.3900 . ?
C33 H33 0.9500 . ?
N4 C47 1.3900 . ?
N4 C43 1.3900 . ?
C47 H47 0.9500 . ?
C47 C46 1.3900 . ?
C46 C45 1.3900 . ?
C46 C48 1.518(17) . ?
C45 H45 0.9500 . ?
C45 C44 1.3900 . ?
C44 H44 0.9500 . ?
C44 C43 1.3900 . ?
C43 H43 0.9500 . ?
N5 C27 1.3900 . ?
N5 C26 1.3900 . ?
C27 H27 0.9500 . ?
C27 C28 1.3900 . ?
C28 H28 0.9500 . ?
C28 C24 1.3900 . ?
C24 C25 1.3900 . ?
C24 C23 1.39(3) . ?
C25 H25 0.9500 . ?
C25 C26 1.3900 . ?
C26 H26 0.9500 . ?
N6 C52 1.3900 . ?
N6 C56 1.3900 . ?
C52 H52 0.9500 . ?
C52 C53 1.3900 . ?
C53 C54 1.3900 . ?
C54 C55 1.3900 . ?
C54 C57 1.47(3) . ?
C55 H55 0.9500 . ?
C55 C56 1.3900 . ?
C56 H56 0.9500 . ?
N7 C66 1.3900 . ?
N7 C70 1.3900 . ?
C66 H66 0.9500 . ?
C66 C67 1.3900 . ?
C67 C68 1.3900 . ?
C67 C71 1.47(3) . ?
C68 H68 0.9500 . ?
C68 C69 1.3900 . ?
C69 H69 0.9500 . ?
C69 C70 1.3900 . ?
C70 H70 0.9500 . ?
N8 C62 1.3900 . ?
N8 C63 1.3900 . ?
C62 H62 0.9500 . ?
C62 C61 1.3900 . ?
C61 C65 1.3900 . ?
C61 C60 1.48(3) . ?
C65 H65 0.9500 . ?
C65 C64 1.3900 . ?
C64 H64 0.9500 . ?
C64 C63 1.3900 . ?
C63 H63 0.9500 . ?
N9 C39 1.3900 . ?
N9 C40 1.3900 . ?
C39 H39 0.9500 . ?
C39 C38 1.3900 . ?
C38 C42 1.3900 . ?
C38 C37 1.33(3) . ?
C42 H42 0.9500 . ?
C42 C41 1.3900 . ?
C41 H41 0.9500 . ?
C41 C40 1.3900 . ?
C40 H40 0.9500 . ?
N10 C75 1.3900 . ?
N10 C79 1.3900 . ?
C75 H75 0.9500 . ?
C75 C76 1.3900 . ?
C76 H76 0.9500 . ?
C76 C77 1.3900 . ?
C77 C78 1.3900 . ?
C77 C51 1.56(3) 2_665 ?
C78 H78 0.9500 . ?
C78 C79 1.3900 . ?
C79 H79 0.9500 . ?
N11 C84 1.3900 . ?
N11 C80 1.3900 . ?
C84 H84 0.9500 . ?
C84 C83 1.3900 . ?
C83 H83 0.9500 . ?
C83 C82 1.3900 . ?
C82 C81 1.3900 . ?
C82 C74 1.52(3) 2_665 ?
C81 H81 0.9500 . ?
C81 C80 1.3900 . ?
C80 H80 0.9500 . ?
N12 C12 1.3900 . ?
N12 C11 1.3900 . ?
C12 H12 0.9500 . ?
C12 C13 1.3900 . ?
C13 H13 0.9500 . ?
C13 C14 1.3900 . ?
C14 H14 0.9500 . ?
C14 C10 1.3900 . ?
C10 C11 1.3900 . ?
C10 C9 1.49(3) . ?
C11 H11 0.9500 . ?
C6 C7 1.31(3) . ?
C7 H7 0.9500 . ?
C7 C8 1.43(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.39(4) . ?
C15 H15 0.9500 . ?
C15 C16 1.46(4) . ?
C16 C17 1.39(4) . ?
C16 C20 1.44(4) . ?
C17 H17 0.9500 . ?
C17 C18 1.45(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.43(4) . ?
C19 H19 0.9500 . ?
C20 C21 1.35(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.40(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.38(4) . ?
C34 C35 1.28(4) . ?
C35 H35 0.9500 . ?
C35 C36 1.35(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.496(10) . ?
C48 C49 1.30(3) . ?
C49 H49 0.9500 . ?
C49 C50 1.45(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.21(3) . ?
C57 C58 1.38(4) . ?
C58 H58 0.9500 . ?
C58 C59 1.40(4) . ?
C59 H59 0.9500 . ?
C59 C60 1.35(3) . ?
C71 C72 1.35(3) . ?
C72 H72 0.9500 . ?
C72 C73 1.41(4) . ?
C73 H73 0.9500 . ?
C73 C74 1.37(3) . ?
C85 C90 1.3900 . ?
C85 C86 1.3900 . ?
C85 B1 1.679(10) . ?
C90 H90 0.9500 . ?
C90 C89 1.3900 . ?
C89 H89 0.9500 . ?
C89 C88 1.3900 . ?
C88 H88 0.9500 . ?
C88 C87 1.3900 . ?
C87 H87 0.9500 . ?
C87 C86 1.3900 . ?
C86 H86 0.9500 . ?
C91 C96 1.3900 . ?
C91 C92 1.3900 . ?
C91 B1 1.675(10) . ?
C96 H96 0.9500 . ?
C96 C95 1.3900 . ?
C95 H95 0.9500 . ?
C95 C94 1.3900 . ?
C94 H94 0.9500 . ?
C94 C93 1.3900 . ?
C93 H93 0.9500 . ?
C93 C92 1.3900 . ?
C92 H92 0.9500 . ?
C97 C102 1.3900 . ?
C97 C98 1.3900 . ?
C97 B1 1.669(10) . ?
C102 H102 0.9500 . ?
C102 C101 1.3900 . ?
C101 H101 0.9500 . ?
C101 C100 1.3900 . ?
C100 H100 0.9500 . ?
C100 C99 1.3900 . ?
C99 H99 0.9500 . ?
C99 C98 1.3900 . ?
C98 H98 0.9500 . ?
C103 C108 1.3900 . ?
C103 C104 1.3900 . ?
C103 B1 1.676(9) . ?
C108 H108 0.9500 . ?
C108 C107 1.3900 . ?
C107 H107 0.9500 . ?
C107 C106 1.3900 . ?
C106 H106 0.9500 . ?
C106 C105 1.3900 . ?
C105 H105 0.9500 . ?
C105 C104 1.3900 . ?
C104 H104 0.9500 . ?
C109 C110 1.3900 . ?
C109 C114 1.3900 . ?
C109 B2 1.657(10) . ?
C110 H110 0.9500 . ?
C110 C111 1.3900 . ?
C111 H111 0.9500 . ?
C111 C112 1.3900 . ?
C112 H112 0.9500 . ?
C112 C113 1.3900 . ?
C113 H113 0.9500 . ?
C113 C114 1.3900 . ?
C114 H114 0.9500 . ?
C115 C116 1.3900 . ?
C115 C120 1.3900 . ?
C115 B2 1.656(10) . ?
C116 H116 0.9500 . ?
C116 C117 1.3900 . ?
C117 H117 0.9500 . ?
C117 C118 1.3900 . ?
C118 H118 0.9500 . ?
C118 C119 1.3900 . ?
C119 H119 0.9500 . ?
C119 C120 1.3900 . ?
C120 H120 0.9500 . ?
C121 C122 1.3900 . ?
C121 C126 1.3900 . ?
C121 B2 1.653(10) . ?
C122 H122 0.9500 . ?
C122 C123 1.3900 . ?
C123 H123 0.9500 . ?
C123 C124 1.3900 . ?
C124 H124 0.9500 . ?
C124 C125 1.3900 . ?
C125 H125 0.9500 . ?
C125 C126 1.3900 . ?
C126 H126 0.9500 . ?
C127 C128 1.3900 . ?
C127 C132 1.3900 . ?
C127 B2 1.657(10) . ?
C128 H128 0.9500 . ?
C128 C129 1.3900 . ?
C129 H129 0.9500 . ?
C129 C130 1.3900 . ?
C130 H130 0.9500 . ?
C130 C131 1.3900 . ?
C131 H131 0.9500 . ?
C131 C132 1.3900 . ?
C132 H132 0.9500 . ?
C133 C134 1.3900 . ?
C133 C138 1.3900 . ?
C133 B3 1.660(10) . ?
C134 H134 0.9500 . ?
C134 C135 1.3900 . ?
C135 H135 0.9500 . ?
C135 C136 1.3900 . ?
C136 H136 0.9500 . ?
C136 C137 1.3900 . ?
C137 H137 0.9500 . ?
C137 C138 1.3900 . ?
C138 H138 0.9500 . ?
C139 C140 1.3900 . ?
C139 C144 1.3900 . ?
C139 B3 1.660(10) . ?
C140 H140 0.9500 . ?
C140 C141 1.3900 . ?
C141 H141 0.9500 . ?
C141 C142 1.3900 . ?
C142 H142 0.9500 . ?
C142 C143 1.3900 . ?
C143 H143 0.9500 . ?
C143 C144 1.3900 . ?
C144 H144 0.9500 . ?
C145 C150 1.3900 . ?
C145 C146 1.3900 . ?
C145 B3 1.662(10) . ?
C150 H150 0.9500 . ?
C150 C149 1.3900 . ?
C149 H149 0.9500 . ?
C149 C148 1.3900 . ?
C148 H148 0.9500 . ?
C148 C147 1.3900 . ?
C147 H147 0.9500 . ?
C147 C146 1.3900 . ?
C146 H146 0.9500 . ?
C151 C152 1.3900 . ?
C151 C156 1.3900 . ?
C151 B3 1.664(10) . ?
C152 H152 0.9500 . ?
C152 C153 1.3900 . ?
C153 H153 0.9500 . ?
C153 C154 1.3900 . ?
C154 H154 0.9500 . ?
C154 C155 1.3900 . ?
C155 H155 0.9500 . ?
C155 C156 1.3900 . ?
C156 H156 0.9500 . ?
C157 C158 1.3900 . ?
C157 C162 1.3900 . ?
C157 B4 1.668(10) . ?
C158 H158 0.9500 . ?
C158 C159 1.3900 . ?
C159 H159 0.9500 . ?
C159 C160 1.3900 . ?
C160 H160 0.9500 . ?
C160 C161 1.3900 . ?
C161 H161 0.9500 . ?
C161 C162 1.3900 . ?
C162 H162 0.9500 . ?
C163 C168 1.3900 . ?
C163 C164 1.3900 . ?
C163 B4 1.666(10) . ?
C168 H168 0.9500 . ?
C168 C167 1.3900 . ?
C167 H167 0.9500 . ?
C167 C166 1.3900 . ?
C166 H166 0.9500 . ?
C166 C165 1.3900 . ?
C165 H165 0.9500 . ?
C165 C164 1.3900 . ?
C164 H164 0.9500 . ?
C169 C170 1.3900 . ?
C169 C174 1.3900 . ?
C169 B4 1.666(10) . ?
C170 H170 0.9500 . ?
C170 C171 1.3900 . ?
C171 H171 0.9500 . ?
C171 C172 1.3900 . ?
C172 H172 0.9500 . ?
C172 C173 1.3900 . ?
C173 H173 0.9500 . ?
C173 C174 1.3900 . ?
C174 H174 0.9500 . ?
C175 C176 1.3900 . ?
C175 C180 1.3900 . ?
C175 B4 1.669(10) . ?
C176 H176 0.9500 . ?
C176 C177 1.3900 . ?
C177 H177 0.9500 . ?
C177 C178 1.3900 . ?
C178 H178 0.9500 . ?
C178 C179 1.3900 . ?
C179 H179 0.9500 . ?
C179 C180 1.3900 . ?
C180 H180 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pd1 N2 178.2(8) . . ?
N1 Pd1 N3 89.7(7) . . ?
N1 Pd1 N4 90.9(6) . . ?
N3 Pd1 N2 89.9(8) . . ?
N4 Pd1 N2 89.4(8) . . ?
N4 Pd1 N3 177.2(6) . . ?
N6 Pd2 N5 91.1(7) . . ?
N7 Pd2 N5 88.1(7) . . ?
N7 Pd2 N6 179.0(7) . . ?
N7 Pd2 N12 92.4(7) . 2_665 ?
N12 Pd2 N5 178.9(6) 2_665 . ?
N12 Pd2 N6 88.3(7) 2_665 . ?
N9 Pd3 N8 90.5(6) . . ?
N9 Pd3 N10 179.8(7) . . ?
N9 Pd3 N11 91.4(6) . . ?
N10 Pd3 N8 89.6(6) . . ?
N11 Pd3 N8 178.0(6) . . ?
N11 Pd3 N10 88.5(6) . . ?
C9 S1 C6 91.3(14) . . ?
C23 S2 C20 92.6(13) . . ?
C37 S3 C34 98.4(12) . . ?
C51 S4 C48 88.3(13) . . ?
C60 S5 C57 90.3(13) . . ?
C71 S6 C74 92.1(13) . . ?
C1 N1 Pd1 117.9(8) . . ?
C1 N1 C5 120.0 . . ?
C5 N1 Pd1 122.1(8) . . ?
N1 C1 H1 120.0 . . ?
N1 C1 C2 120.0 . . ?
C2 C1 H1 120.0 . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 C6 121.5(15) . . ?
C4 C3 C2 120.0 . . ?
C4 C3 C6 118.5(15) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
N1 C5 H5 120.0 . . ?
C4 C5 N1 120.0 . . ?
C4 C5 H5 120.0 . . ?
C15 N2 Pd1 112.8(17) . . ?
C19 N2 Pd1 124(2) . . ?
C19 N2 C15 122(3) . . ?
C29 N3 Pd1 120.4(9) . . ?
C29 N3 C33 120.0 . . ?
C33 N3 Pd1 119.5(9) . . ?
N3 C29 H29 120.0 . . ?
N3 C29 C30 120.0 . . ?
C30 C29 H29 120.0 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0 . . ?
C31 C30 H30 120.0 . . ?
C30 C31 C32 120.0 . . ?
C30 C31 C34 111.0(16) . . ?
C32 C31 C34 128.9(16) . . ?
C31 C32 H32 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 H32 120.0 . . ?
N3 C33 H33 120.0 . . ?
C32 C33 N3 120.0 . . ?
C32 C33 H33 120.0 . . ?
C47 N4 Pd1 118.7(8) . . ?
C47 N4 C43 120.0 . . ?
C43 N4 Pd1 121.0(8) . . ?
N4 C47 H47 120.0 . . ?
N4 C47 C46 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C46 C45 120.0 . . ?
C47 C46 C48 119.9(14) . . ?
C45 C46 C48 120.1(14) . . ?
C46 C45 H45 120.0 . . ?
C44 C45 C46 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C44 H44 120.0 . . ?
C43 C44 C45 120.0 . . ?
C43 C44 H44 120.0 . . ?
N4 C43 H43 120.0 . . ?
C44 C43 N4 120.0 . . ?
C44 C43 H43 120.0 . . ?
C27 N5 Pd2 120.3(8) . . ?
C27 N5 C26 120.0 . . ?
C26 N5 Pd2 119.7(8) . . ?
N5 C27 H27 120.0 . . ?
C28 C27 N5 120.0 . . ?
C28 C27 H27 120.0 . . ?
C27 C28 H28 120.0 . . ?
C24 C28 C27 120.0 . . ?
C24 C28 H28 120.0 . . ?
C28 C24 C25 120.0 . . ?
C28 C24 C23 117.9(15) . . ?
C25 C24 C23 121.8(15) . . ?
C24 C25 H25 120.0 . . ?
C24 C25 C26 120.0 . . ?
C26 C25 H25 120.0 . . ?
N5 C26 H26 120.0 . . ?
C25 C26 N5 120.0 . . ?
C25 C26 H26 120.0 . . ?
C52 N6 Pd2 120.5(8) . . ?
C52 N6 C56 120.0 . . ?
C56 N6 Pd2 118.9(8) . . ?
N6 C52 H52 120.0 . . ?
N6 C52 C53 120.0 . . ?
C53 C52 H52 120.0 . . ?
C54 C53 C52 120.0 . . ?
C53 C54 C57 119.3(14) . . ?
C55 C54 C53 120.0 . . ?
C55 C54 C57 120.7(14) . . ?
C54 C55 H55 120.0 . . ?
C54 C55 C56 120.0 . . ?
C56 C55 H55 120.0 . . ?
N6 C56 H56 120.0 . . ?
C55 C56 N6 120.0 . . ?
C55 C56 H56 120.0 . . ?
C66 N7 Pd2 121.0(8) . . ?
C66 N7 C70 120.0 . . ?
C70 N7 Pd2 118.9(8) . . ?
N7 C66 H66 120.0 . . ?
C67 C66 N7 120.0 . . ?
C67 C66 H66 120.0 . . ?
C66 C67 C71 116.9(14) . . ?
C68 C67 C66 120.0 . . ?
C68 C67 C71 123.1(14) . . ?
C67 C68 H68 120.0 . . ?
C67 C68 C69 120.0 . . ?
C69 C68 H68 120.0 . . ?
C68 C69 H69 120.0 . . ?
C70 C69 C68 120.0 . . ?
C70 C69 H69 120.0 . . ?
N7 C70 H70 120.0 . . ?
C69 C70 N7 120.0 . . ?
C69 C70 H70 120.0 . . ?
C62 N8 Pd3 119.6(7) . . ?
C62 N8 C63 120.0 . . ?
C63 N8 Pd3 120.4(7) . . ?
N8 C62 H62 120.0 . . ?
C61 C62 N8 120.0 . . ?
C61 C62 H62 120.0 . . ?
C62 C61 C65 120.0 . . ?
C62 C61 C60 118.7(14) . . ?
C65 C61 C60 121.3(14) . . ?
C61 C65 H65 120.0 . . ?
C61 C65 C64 120.0 . . ?
C64 C65 H65 120.0 . . ?
C65 C64 H64 120.0 . . ?
C63 C64 C65 120.0 . . ?
C63 C64 H64 120.0 . . ?
N8 C63 H63 120.0 . . ?
C64 C63 N8 120.0 . . ?
C64 C63 H63 120.0 . . ?
C39 N9 Pd3 117.3(8) . . ?
C39 N9 C40 120.0 . . ?
C40 N9 Pd3 122.5(8) . . ?
N9 C39 H39 120.0 . . ?
C38 C39 N9 120.0 . . ?
C38 C39 H39 120.0 . . ?
C39 C38 C42 120.0 . . ?
C37 C38 C39 118.1(15) . . ?
C37 C38 C42 120.8(16) . . ?
C38 C42 H42 120.0 . . ?
C41 C42 C38 120.0 . . ?
C41 C42 H42 120.0 . . ?
C42 C41 H41 120.0 . . ?
C42 C41 C40 120.0 . . ?
C40 C41 H41 120.0 . . ?
N9 C40 H40 120.0 . . ?
C41 C40 N9 120.0 . . ?
C41 C40 H40 120.0 . . ?
C75 N10 Pd3 120.4(9) . . ?
C75 N10 C79 120.0 . . ?
C79 N10 Pd3 119.5(9) . . ?
N10 C75 H75 120.0 . . ?
C76 C75 N10 120.0 . . ?
C76 C75 H75 120.0 . . ?
C75 C76 H76 120.0 . . ?
C75 C76 C77 120.0 . . ?
C77 C76 H76 120.0 . . ?
C76 C77 C51 120.9(15) . 2_665 ?
C78 C77 C76 120.0 . . ?
C78 C77 C51 118.9(15) . 2_665 ?
C77 C78 H78 120.0 . . ?
C77 C78 C79 120.0 . . ?
C79 C78 H78 120.0 . . ?
N10 C79 H79 120.0 . . ?
C78 C79 N10 120.0 . . ?
C78 C79 H79 120.0 . . ?
C84 N11 Pd3 118.6(6) . . ?
C84 N11 C80 120.0 . . ?
C80 N11 Pd3 121.2(6) . . ?
N11 C84 H84 120.0 . . ?
N11 C84 C83 120.0 . . ?
C83 C84 H84 120.0 . . ?
C84 C83 H83 120.0 . . ?
C82 C83 C84 120.0 . . ?
C82 C83 H83 120.0 . . ?
C83 C82 C74 119.8(12) . 2_665 ?
C81 C82 C83 120.0 . . ?
C81 C82 C74 119.8(12) . 2_665 ?
C82 C81 H81 120.0 . . ?
C80 C81 C82 120.0 . . ?
C80 C81 H81 120.0 . . ?
N11 C80 H80 120.0 . . ?
C81 C80 N11 120.0 . . ?
C81 C80 H80 120.0 . . ?
C12 N12 Pd2 123.7(8) . 2_665 ?
C12 N12 C11 120.0 . . ?
C11 N12 Pd2 116.1(8) . 2_665 ?
N12 C12 H12 120.0 . . ?
N12 C12 C13 120.0 . . ?
C13 C12 H12 120.0 . . ?
C12 C13 H13 120.0 . . ?
C14 C13 C12 120.0 . . ?
C14 C13 H13 120.0 . . ?
C13 C14 H14 120.0 . . ?
C13 C14 C10 120.0 . . ?
C10 C14 H14 120.0 . . ?
C14 C10 C9 124.4(15) . . ?
C11 C10 C14 120.0 . . ?
C11 C10 C9 115.5(15) . . ?
N12 C11 H11 120.0 . . ?
C10 C11 N12 120.0 . . ?
C10 C11 H11 120.0 . . ?
C3 C6 S1 120.0(18) . . ?
C7 C6 S1 114(2) . . ?
C7 C6 C3 126(2) . . ?
C6 C7 H7 125.1 . . ?
C6 C7 C8 110(3) . . ?
C8 C7 H7 125.1 . . ?
C7 C8 H8 123.4 . . ?
C9 C8 C7 113(2) . . ?
C9 C8 H8 123.4 . . ?
C10 C9 S1 125(2) . . ?
C8 C9 S1 112(2) . . ?
C8 C9 C10 123(2) . . ?
N2 C15 H15 120.8 . . ?
N2 C15 C16 118(2) . . ?
C16 C15 H15 120.8 . . ?
C15 C16 C20 120(2) . . ?
C17 C16 C15 116(2) . . ?
C17 C16 C20 124(3) . . ?
C16 C17 H17 118.7 . . ?
C16 C17 C18 123(3) . . ?
C18 C17 H17 118.7 . . ?
C17 C18 H18 124.8 . . ?
C19 C18 C17 110(3) . . ?
C19 C18 H18 124.8 . . ?
N2 C19 C18 130(3) . . ?
N2 C19 H19 115.1 . . ?
C18 C19 H19 115.1 . . ?
C16 C20 S2 119(2) . . ?
C21 C20 S2 110(2) . . ?
C21 C20 C16 130(3) . . ?
C20 C21 H21 123.7 . . ?
C20 C21 C22 113(3) . . ?
C22 C21 H21 123.7 . . ?
C21 C22 H22 121.8 . . ?
C23 C22 C21 116(3) . . ?
C23 C22 H22 121.8 . . ?
C24 C23 S2 124.4(19) . . ?
C22 C23 S2 108(2) . . ?
C22 C23 C24 128(2) . . ?
C31 C34 S3 115(2) . . ?
C35 C34 S3 107(2) . . ?
C35 C34 C31 138(3) . . ?
C34 C35 H35 123.2 . . ?
C34 C35 C36 114(3) . . ?
C36 C35 H35 123.2 . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120(3) . . ?
C37 C36 H36 119.8 . . ?
C38 C37 S3 131.5(18) . . ?
C38 C37 C36 129(2) . . ?
C36 C37 S3 96.7(18) . . ?
C46 C48 S4 116.0(17) . . ?
C49 C48 S4 112.0(17) . . ?
C49 C48 C46 131(2) . . ?
C48 C49 H49 124.7 . . ?
C48 C49 C50 111(2) . . ?
C50 C49 H49 124.7 . . ?
C49 C50 H50 124.0 . . ?
C51 C50 C49 112(3) . . ?
C51 C50 H50 124.0 . . ?
C77 C51 S4 119(3) 2_665 . ?
C50 C51 S4 117(2) . . ?
C50 C51 C77 124(3) . 2_665 ?
C54 C57 S5 117.1(18) . . ?
C58 C57 S5 113(2) . . ?
C58 C57 C54 129(2) . . ?
C57 C58 H58 126.8 . . ?
C57 C58 C59 106(2) . . ?
C59 C58 H58 126.8 . . ?
C58 C59 H59 122.1 . . ?
C60 C59 C58 116(3) . . ?
C60 C59 H59 122.1 . . ?
C61 C60 S5 121.3(18) . . ?
C59 C60 S5 111.7(19) . . ?
C59 C60 C61 127(2) . . ?
C67 C71 S6 125.2(18) . . ?
C72 C71 S6 112(2) . . ?
C72 C71 C67 123(2) . . ?
C71 C72 H72 123.8 . . ?
C71 C72 C73 112(2) . . ?
C73 C72 H72 123.8 . . ?
C72 C73 H73 123.6 . . ?
C74 C73 C72 113(2) . . ?
C74 C73 H73 123.6 . . ?
C82 C74 S6 121(3) 2_665 . ?
C73 C74 S6 110(2) . . ?
C73 C74 C82 128(2) . 2_665 ?
C90 C85 C86 120.0 . . ?
C90 C85 B1 121.0(10) . . ?
C86 C85 B1 119.0(10) . . ?
C85 C90 H90 120.0 . . ?
C89 C90 C85 120.0 . . ?
C89 C90 H90 120.0 . . ?
C90 C89 H89 120.0 . . ?
C90 C89 C88 120.0 . . ?
C88 C89 H89 120.0 . . ?
C89 C88 H88 120.0 . . ?
C87 C88 C89 120.0 . . ?
C87 C88 H88 120.0 . . ?
C88 C87 H87 120.0 . . ?
C88 C87 C86 120.0 . . ?
C86 C87 H87 120.0 . . ?
C85 C86 H86 120.0 . . ?
C87 C86 C85 120.0 . . ?
C87 C86 H86 120.0 . . ?
C96 C91 C92 120.0 . . ?
C96 C91 B1 118.5(11) . . ?
C92 C91 B1 121.4(11) . . ?
C91 C96 H96 120.0 . . ?
C95 C96 C91 120.0 . . ?
C95 C96 H96 120.0 . . ?
C96 C95 H95 120.0 . . ?
C94 C95 C96 120.0 . . ?
C94 C95 H95 120.0 . . ?
C95 C94 H94 120.0 . . ?
C95 C94 C93 120.0 . . ?
C93 C94 H94 120.0 . . ?
C94 C93 H93 120.0 . . ?
C94 C93 C92 120.0 . . ?
C92 C93 H93 120.0 . . ?
C91 C92 H92 120.0 . . ?
C93 C92 C91 120.0 . . ?
C93 C92 H92 120.0 . . ?
C102 C97 C98 120.0 . . ?
C102 C97 B1 121.0(11) . . ?
C98 C97 B1 118.8(11) . . ?
C97 C102 H102 120.0 . . ?
C101 C102 C97 120.0 . . ?
C101 C102 H102 120.0 . . ?
C102 C101 H101 120.0 . . ?
C102 C101 C100 120.0 . . ?
C100 C101 H101 120.0 . . ?
C101 C100 H100 120.0 . . ?
C99 C100 C101 120.0 . . ?
C99 C100 H100 120.0 . . ?
C100 C99 H99 120.0 . . ?
C100 C99 C98 120.0 . . ?
C98 C99 H99 120.0 . . ?
C97 C98 H98 120.0 . . ?
C99 C98 C97 120.0 . . ?
C99 C98 H98 120.0 . . ?
C108 C103 C104 120.0 . . ?
C108 C103 B1 117.7(11) . . ?
C104 C103 B1 122.3(11) . . ?
C103 C108 H108 120.0 . . ?
C103 C108 C107 120.0 . . ?
C107 C108 H108 120.0 . . ?
C108 C107 H107 120.0 . . ?
C108 C107 C106 120.0 . . ?
C106 C107 H107 120.0 . . ?
C107 C106 H106 120.0 . . ?
C105 C106 C107 120.0 . . ?
C105 C106 H106 120.0 . . ?
C106 C105 H105 120.0 . . ?
C104 C105 C106 120.0 . . ?
C104 C105 H105 120.0 . . ?
C103 C104 H104 120.0 . . ?
C105 C104 C103 120.0 . . ?
C105 C104 H104 120.0 . . ?
C91 B1 C85 109.4(11) . . ?
C91 B1 C103 110.6(11) . . ?
C97 B1 C85 107.4(11) . . ?
C97 B1 C91 108.6(11) . . ?
C97 B1 C103 108.6(11) . . ?
C103 B1 C85 112.2(11) . . ?
C110 C109 C114 120.0 . . ?
C110 C109 B2 116.3(13) . . ?
C114 C109 B2 123.5(13) . . ?
C109 C110 H110 120.0 . . ?
C111 C110 C109 120.0 . . ?
C111 C110 H110 120.0 . . ?
C110 C111 H111 120.0 . . ?
C112 C111 C110 120.0 . . ?
C112 C111 H111 120.0 . . ?
C111 C112 H112 120.0 . . ?
C111 C112 C113 120.0 . . ?
C113 C112 H112 120.0 . . ?
C112 C113 H113 120.0 . . ?
C114 C113 C112 120.0 . . ?
C114 C113 H113 120.0 . . ?
C109 C114 H114 120.0 . . ?
C113 C114 C109 120.0 . . ?
C113 C114 H114 120.0 . . ?
C116 C115 C120 120.0 . . ?
C116 C115 B2 119.8(14) . . ?
C120 C115 B2 120.2(14) . . ?
C115 C116 H116 120.0 . . ?
C115 C116 C117 120.0 . . ?
C117 C116 H116 120.0 . . ?
C116 C117 H117 120.0 . . ?
C116 C117 C118 120.0 . . ?
C118 C117 H117 120.0 . . ?
C117 C118 H118 120.0 . . ?
C117 C118 C119 120.0 . . ?
C119 C118 H118 120.0 . . ?
C118 C119 H119 120.0 . . ?
C120 C119 C118 120.0 . . ?
C120 C119 H119 120.0 . . ?
C115 C120 H120 120.0 . . ?
C119 C120 C115 120.0 . . ?
C119 C120 H120 120.0 . . ?
C122 C121 C126 120.0 . . ?
C122 C121 B2 121.0(13) . . ?
C126 C121 B2 118.5(13) . . ?
C121 C122 H122 120.0 . . ?
C121 C122 C123 120.0 . . ?
C123 C122 H122 120.0 . . ?
C122 C123 H123 120.0 . . ?
C124 C123 C122 120.0 . . ?
C124 C123 H123 120.0 . . ?
C123 C124 H124 120.0 . . ?
C123 C124 C125 120.0 . . ?
C125 C124 H124 120.0 . . ?
C124 C125 H125 120.0 . . ?
C124 C125 C126 120.0 . . ?
C126 C125 H125 120.0 . . ?
C121 C126 H126 120.0 . . ?
C125 C126 C121 120.0 . . ?
C125 C126 H126 120.0 . . ?
C128 C127 C132 120.0 . . ?
C128 C127 B2 117.4(14) . . ?
C132 C127 B2 121.6(14) . . ?
C127 C128 H128 120.0 . . ?
C129 C128 C127 120.0 . . ?
C129 C128 H128 120.0 . . ?
C128 C129 H129 120.0 . . ?
C128 C129 C130 120.0 . . ?
C130 C129 H129 120.0 . . ?
C129 C130 H130 120.0 . . ?
C131 C130 C129 120.0 . . ?
C131 C130 H130 120.0 . . ?
C130 C131 H131 120.0 . . ?
C130 C131 C132 120.0 . . ?
C132 C131 H131 120.0 . . ?
C127 C132 H132 120.0 . . ?
C131 C132 C127 120.0 . . ?
C131 C132 H132 120.0 . . ?
C109 B2 C127 111.3(13) . . ?
C115 B2 C109 100.6(12) . . ?
C115 B2 C127 113.3(14) . . ?
C121 B2 C109 112.2(13) . . ?
C121 B2 C115 116.9(13) . . ?
C121 B2 C127 102.9(13) . . ?
C134 C133 C138 120.0 . . ?
C134 C133 B3 121.9(16) . . ?
C138 C133 B3 118.1(16) . . ?
C133 C134 H134 120.0 . . ?
C135 C134 C133 120.0 . . ?
C135 C134 H134 120.0 . . ?
C134 C135 H135 120.0 . . ?
C136 C135 C134 120.0 . . ?
C136 C135 H135 120.0 . . ?
C135 C136 H136 120.0 . . ?
C135 C136 C137 120.0 . . ?
C137 C136 H136 120.0 . . ?
C136 C137 H137 120.0 . . ?
C138 C137 C136 120.0 . . ?
C138 C137 H137 120.0 . . ?
C133 C138 H138 120.0 . . ?
C137 C138 C133 120.0 . . ?
C137 C138 H138 120.0 . . ?
C140 C139 C144 120.0 . . ?
C140 C139 B3 120.8(17) . . ?
C144 C139 B3 119.2(17) . . ?
C139 C140 H140 120.0 . . ?
C139 C140 C141 120.0 . . ?
C141 C140 H140 120.0 . . ?
C140 C141 H141 120.0 . . ?
C140 C141 C142 120.0 . . ?
C142 C141 H141 120.0 . . ?
C141 C142 H142 120.0 . . ?
C143 C142 C141 120.0 . . ?
C143 C142 H142 120.0 . . ?
C142 C143 H143 120.0 . . ?
C144 C143 C142 120.0 . . ?
C144 C143 H143 120.0 . . ?
C139 C144 H144 120.0 . . ?
C143 C144 C139 120.0 . . ?
C143 C144 H144 120.0 . . ?
C150 C145 C146 120.0 . . ?
C150 C145 B3 119.1(17) . . ?
C146 C145 B3 120.8(17) . . ?
C145 C150 H150 120.0 . . ?
C149 C150 C145 120.0 . . ?
C149 C150 H150 120.0 . . ?
C150 C149 H149 120.0 . . ?
C150 C149 C148 120.0 . . ?
C148 C149 H149 120.0 . . ?
C149 C148 H148 120.0 . . ?
C147 C148 C149 120.0 . . ?
C147 C148 H148 120.0 . . ?
C148 C147 H147 120.0 . . ?
C148 C147 C146 120.0 . . ?
C146 C147 H147 120.0 . . ?
C145 C146 H146 120.0 . . ?
C147 C146 C145 120.0 . . ?
C147 C146 H146 120.0 . . ?
C152 C151 C156 120.0 . . ?
C152 C151 B3 121.3(16) . . ?
C156 C151 B3 118.6(16) . . ?
C151 C152 H152 120.0 . . ?
C153 C152 C151 120.0 . . ?
C153 C152 H152 120.0 . . ?
C152 C153 H153 120.0 . . ?
C152 C153 C154 120.0 . . ?
C154 C153 H153 120.0 . . ?
C153 C154 H154 120.0 . . ?
C155 C154 C153 120.0 . . ?
C155 C154 H154 120.0 . . ?
C154 C155 H155 120.0 . . ?
C154 C155 C156 120.0 . . ?
C156 C155 H155 120.0 . . ?
C151 C156 H156 120.0 . . ?
C155 C156 C151 120.0 . . ?
C155 C156 H156 120.0 . . ?
C133 B3 C139 115.6(16) . . ?
C133 B3 C145 104.3(15) . . ?
C133 B3 C151 110.8(16) . . ?
C139 B3 C145 109.7(16) . . ?
C139 B3 C151 104.8(16) . . ?
C145 B3 C151 111.9(16) . . ?
C158 C157 C162 120.0 . . ?
C158 C157 B4 119.0(13) . . ?
C162 C157 B4 120.9(13) . . ?
C157 C158 H158 120.0 . . ?
C159 C158 C157 120.0 . . ?
C159 C158 H158 120.0 . . ?
C158 C159 H159 120.0 . . ?
C158 C159 C160 120.0 . . ?
C160 C159 H159 120.0 . . ?
C159 C160 H160 120.0 . . ?
C159 C160 C161 120.0 . . ?
C161 C160 H160 120.0 . . ?
C160 C161 H161 120.0 . . ?
C160 C161 C162 120.0 . . ?
C162 C161 H161 120.0 . . ?
C157 C162 H162 120.0 . . ?
C161 C162 C157 120.0 . . ?
C161 C162 H162 120.0 . . ?
C168 C163 C164 120.0 . . ?
C168 C163 B4 122.6(12) . . ?
C164 C163 B4 117.3(12) . . ?
C163 C168 H168 120.0 . . ?
C163 C168 C167 120.0 . . ?
C167 C168 H168 120.0 . . ?
C168 C167 H167 120.0 . . ?
C166 C167 C168 120.0 . . ?
C166 C167 H167 120.0 . . ?
C167 C166 H166 120.0 . . ?
C167 C166 C165 120.0 . . ?
C165 C166 H166 120.0 . . ?
C166 C165 H165 120.0 . . ?
C164 C165 C166 120.0 . . ?
C164 C165 H165 120.0 . . ?
C163 C164 H164 120.0 . . ?
C165 C164 C163 120.0 . . ?
C165 C164 H164 120.0 . . ?
C170 C169 C174 120.0 . . ?
C170 C169 B4 120.0(14) . . ?
C174 C169 B4 120.0(14) . . ?
C169 C170 H170 120.0 . . ?
C171 C170 C169 120.0 . . ?
C171 C170 H170 120.0 . . ?
C170 C171 H171 120.0 . . ?
C170 C171 C172 120.0 . . ?
C172 C171 H171 120.0 . . ?
C171 C172 H172 120.0 . . ?
C173 C172 C171 120.0 . . ?
C173 C172 H172 120.0 . . ?
C172 C173 H173 120.0 . . ?
C172 C173 C174 120.0 . . ?
C174 C173 H173 120.0 . . ?
C169 C174 H174 120.0 . . ?
C173 C174 C169 120.0 . . ?
C173 C174 H174 120.0 . . ?
C176 C175 C180 120.0 . . ?
C176 C175 B4 120.3(13) . . ?
C180 C175 B4 119.6(13) . . ?
C175 C176 H176 120.0 . . ?
C177 C176 C175 120.0 . . ?
C177 C176 H176 120.0 . . ?
C176 C177 H177 120.0 . . ?
C176 C177 C178 120.0 . . ?
C178 C177 H177 120.0 . . ?
C177 C178 H178 120.0 . . ?
C179 C178 C177 120.0 . . ?
C179 C178 H178 120.0 . . ?
C178 C179 H179 120.0 . . ?
C178 C179 C180 120.0 . . ?
C180 C179 H179 120.0 . . ?
C175 C180 H180 120.0 . . ?
C179 C180 C175 120.0 . . ?
C179 C180 H180 120.0 . . ?
C157 B4 C175 107.2(12) . . ?
C163 B4 C157 108.7(12) . . ?
C163 B4 C175 109.8(13) . . ?
C169 B4 C157 109.6(13) . . ?
C169 B4 C163 110.6(13) . . ?
C169 B4 C175 111.0(13) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 N1 C1 C2 -177.1(12) . . . . ?
Pd1 N1 C5 C4 177.0(12) . . . . ?
Pd1 N2 C15 C16 -169(2) . . . . ?
Pd1 N2 C19 C18 174(2) . . . . ?
Pd1 N3 C29 C30 -176.8(11) . . . . ?
Pd1 N3 C33 C32 176.8(11) . . . . ?
Pd1 N4 C47 C46 174.5(10) . . . . ?
Pd1 N4 C43 C44 -174.4(10) . . . . ?
Pd2 N5 C27 C28 -177.5(13) . . . . ?
Pd2 N5 C26 C25 177.5(13) . . . . ?
Pd2 N6 C52 C53 171.1(13) . . . . ?
Pd2 N6 C56 C55 -171.3(13) . . . . ?
Pd2 N7 C66 C67 176.6(12) . . . . ?
Pd2 N7 C70 C69 -176.7(11) . . . . ?
Pd2 N12 C12 C13 174.1(12) 2_665 . . . ?
Pd2 N12 C11 C10 -174.5(11) 2_665 . . . ?
Pd3 N8 C62 C61 179.2(11) . . . . ?
Pd3 N8 C63 C64 -179.2(11) . . . . ?
Pd3 N9 C39 C38 175.0(10) . . . . ?
Pd3 N9 C40 C41 -174.7(10) . . . . ?
Pd3 N10 C75 C76 178.2(11) . . . . ?
Pd3 N10 C79 C78 -178.2(11) . . . . ?
Pd3 N11 C84 C83 175.1(10) . . . . ?
Pd3 N11 C80 C81 -175.0(11) . . . . ?
S1 C6 C7 C8 0(3) . . . . ?
S2 C20 C21 C22 3(4) . . . . ?
S3 C34 C35 C36 -12(3) . . . . ?
S4 C48 C49 C50 7(3) . . . . ?
S5 C57 C58 C59 -9(3) . . . . ?
S6 C71 C72 C73 -9(3) . . . . ?
N1 C1 C2 C3 0.0 . . . . ?
C1 N1 C5 C4 0.0 . . . . ?
C1 C2 C3 C4 0.0 . . . . ?
C1 C2 C3 C6 178.5(19) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C2 C3 C6 S1 159.1(14) . . . . ?
C2 C3 C6 C7 -23(4) . . . . ?
C3 C4 C5 N1 0.0 . . . . ?
C3 C6 C7 C8 -179(2) . . . . ?
C4 C3 C6 S1 -22(3) . . . . ?
C4 C3 C6 C7 156(2) . . . . ?
C5 N1 C1 C2 0.0 . . . . ?
N2 C15 C16 C17 -4(4) . . . . ?
N2 C15 C16 C20 -178(3) . . . . ?
N3 C29 C30 C31 0.0 . . . . ?
C29 N3 C33 C32 0.0 . . . . ?
C29 C30 C31 C32 0.0 . . . . ?
C29 C30 C31 C34 176.4(17) . . . . ?
C30 C31 C32 C33 0.0 . . . . ?
C30 C31 C34 S3 -170.1(13) . . . . ?
C30 C31 C34 C35 3(4) . . . . ?
C31 C32 C33 N3 0.0 . . . . ?
C31 C34 C35 C36 175(3) . . . . ?
C32 C31 C34 S3 6(3) . . . . ?
C32 C31 C34 C35 179(3) . . . . ?
C33 N3 C29 C30 0.0 . . . . ?
N4 C47 C46 C45 0.0 . . . . ?
N4 C47 C46 C48 -178.3(17) . . . . ?
C47 N4 C43 C44 0.0 . . . . ?
C47 C46 C45 C44 0.0 . . . . ?
C47 C46 C48 S4 -20(2) . . . . ?
C47 C46 C48 C49 170(2) . . . . ?
C46 C45 C44 C43 0.0 . . . . ?
C46 C48 C49 C50 176(2) . . . . ?
C45 C46 C48 S4 161.4(12) . . . . ?
C45 C46 C48 C49 -8(4) . . . . ?
C45 C44 C43 N4 0.0 . . . . ?
C43 N4 C47 C46 0.0 . . . . ?
N5 C27 C28 C24 0.0 . . . . ?
C27 N5 C26 C25 0.0 . . . . ?
C27 C28 C24 C25 0.0 . . . . ?
C27 C28 C24 C23 173(2) . . . . ?
C28 C24 C25 C26 0.0 . . . . ?
C28 C24 C23 S2 -10(3) . . . . ?
C28 C24 C23 C22 168(3) . . . . ?
C24 C25 C26 N5 0.0 . . . . ?
C25 C24 C23 S2 163.3(16) . . . . ?
C25 C24 C23 C22 -19(4) . . . . ?
C26 N5 C27 C28 0.0 . . . . ?
N6 C52 C53 C54 0.0 . . . . ?
C52 N6 C56 C55 0.0 . . . . ?
C52 C53 C54 C55 0.0 . . . . ?
C52 C53 C54 C57 179(2) . . . . ?
C53 C54 C55 C56 0.0 . . . . ?
C53 C54 C57 S5 -170.3(14) . . . . ?
C53 C54 C57 C58 10(4) . . . . ?
C54 C55 C56 N6 0.0 . . . . ?
C54 C57 C58 C59 170(3) . . . . ?
C55 C54 C57 S5 9(3) . . . . ?
C55 C54 C57 C58 -171(3) . . . . ?
C56 N6 C52 C53 0.0 . . . . ?
N7 C66 C67 C68 0.0 . . . . ?
N7 C66 C67 C71 -179(2) . . . . ?
C66 N7 C70 C69 0.0 . . . . ?
C66 C67 C68 C69 0.0 . . . . ?
C66 C67 C71 S6 23(3) . . . . ?
C66 C67 C71 C72 -164(2) . . . . ?
C67 C68 C69 C70 0.0 . . . . ?
C67 C71 C72 C73 177(3) . . . . ?
C68 C67 C71 S6 -156.3(16) . . . . ?
C68 C67 C71 C72 17(4) . . . . ?
C68 C69 C70 N7 0.0 . . . . ?
C70 N7 C66 C67 0.0 . . . . ?
N8 C62 C61 C65 0.0 . . . . ?
N8 C62 C61 C60 -179.2(19) . . . . ?
C62 N8 C63 C64 0.0 . . . . ?
C62 C61 C65 C64 0.0 . . . . ?
C62 C61 C60 S5 18(3) . . . . ?
C62 C61 C60 C59 -168(2) . . . . ?
C61 C65 C64 C63 0.0 . . . . ?
C65 C61 C60 S5 -161.0(15) . . . . ?
C65 C61 C60 C59 12(4) . . . . ?
C65 C64 C63 N8 0.0 . . . . ?
C63 N8 C62 C61 0.0 . . . . ?
N9 C39 C38 C42 0.0 . . . . ?
N9 C39 C38 C37 168(2) . . . . ?
C39 N9 C40 C41 0.0 . . . . ?
C39 C38 C42 C41 0.0 . . . . ?
C39 C38 C37 S3 -3(3) . . . . ?
C39 C38 C37 C36 155(2) . . . . ?
C38 C42 C41 C40 0.0 . . . . ?
C42 C38 C37 S3 164.7(17) . . . . ?
C42 C38 C37 C36 -37(4) . . . . ?
C42 C41 C40 N9 0.0 . . . . ?
C40 N9 C39 C38 0.0 . . . . ?
N10 C75 C76 C77 0.0 . . . . ?
C75 N10 C79 C78 0.0 . . . . ?
C75 C76 C77 C78 0.0 . . . . ?
C75 C76 C77 C51 174.6(17) . . . 2_665 ?
C76 C77 C78 C79 0.0 . . . . ?
C77 C78 C79 N10 0.0 . . . . ?
C79 N10 C75 C76 0.0 . . . . ?
N11 C84 C83 C82 0.0 . . . . ?
C84 N11 C80 C81 0.0 . . . . ?
C84 C83 C82 C81 0.0 . . . . ?
C84 C83 C82 C74 -172.7(19) . . . 2_665 ?
C83 C82 C81 C80 0.0 . . . . ?
C82 C81 C80 N11 0.0 . . . . ?
C80 N11 C84 C83 0.0 . . . . ?
N12 C12 C13 C14 0.0 . . . . ?
C12 N12 C11 C10 0.0 . . . . ?
C12 C13 C14 C10 0.0 . . . . ?
C13 C14 C10 C11 0.0 . . . . ?
C13 C14 C10 C9 -177(2) . . . . ?
C14 C10 C11 N12 0.0 . . . . ?
C14 C10 C9 S1 141.1(17) . . . . ?
C14 C10 C9 C8 -47(3) . . . . ?
C11 N12 C12 C13 0.0 . . . . ?
C11 C10 C9 S1 -36(3) . . . . ?
C11 C10 C9 C8 136(2) . . . . ?
C6 S1 C9 C10 176(2) . . . . ?
C6 S1 C9 C8 3(2) . . . . ?
C6 C3 C4 C5 -178.6(19) . . . . ?
C6 C7 C8 C9 3(4) . . . . ?
C7 C8 C9 S1 -4(3) . . . . ?
C7 C8 C9 C10 -177(2) . . . . ?
C9 S1 C6 C3 177(2) . . . . ?
C9 S1 C6 C7 -2(2) . . . . ?
C9 C10 C11 N12 176.8(19) . . . . ?
C15 N2 C19 C18 6(5) . . . . ?
C15 C16 C17 C18 3(4) . . . . ?
C15 C16 C20 S2 20(4) . . . . ?
C15 C16 C20 C21 -156(3) . . . . ?
C16 C17 C18 C19 1(4) . . . . ?
C16 C20 C21 C22 180(3) . . . . ?
C17 C16 C20 S2 -153(3) . . . . ?
C17 C16 C20 C21 31(5) . . . . ?
C17 C18 C19 N2 -6(5) . . . . ?
C19 N2 C15 C16 0(4) . . . . ?
C20 S2 C23 C24 -180(3) . . . . ?
C20 S2 C23 C22 2(3) . . . . ?
C20 C16 C17 C18 177(3) . . . . ?
C20 C21 C22 C23 -2(4) . . . . ?
C21 C22 C23 S2 -1(4) . . . . ?
C21 C22 C23 C24 -179(3) . . . . ?
C23 S2 C20 C16 180(3) . . . . ?
C23 S2 C20 C21 -3(3) . . . . ?
C23 C24 C25 C26 -173(2) . . . . ?
C34 S3 C37 C38 172(3) . . . . ?
C34 S3 C37 C36 9(2) . . . . ?
C34 C31 C32 C33 -176(2) . . . . ?
C34 C35 C36 C37 22(4) . . . . ?
C35 C36 C37 S3 -19(3) . . . . ?
C35 C36 C37 C38 178(3) . . . . ?
C37 S3 C34 C31 176(2) . . . . ?
C37 S3 C34 C35 0(2) . . . . ?
C37 C38 C42 C41 -168(2) . . . . ?
C48 S4 C51 C77 176(7) . . . 2_665 ?
C48 S4 C51 C50 4(2) . . . . ?
C48 C46 C45 C44 178.3(17) . . . . ?
C48 C49 C50 C51 -4(3) . . . . ?
C49 C50 C51 S4 -1(3) . . . . ?
C49 C50 C51 C77 -172(8) . . . 2_665 ?
C51 S4 C48 C46 -177.3(19) . . . . ?
C51 S4 C48 C49 -6(2) . . . . ?
C51 C77 C78 C79 -174.7(17) 2_665 . . . ?
C57 S5 C60 C61 -178(2) . . . . ?
C57 S5 C60 C59 8(2) . . . . ?
C57 C54 C55 C56 -179(2) . . . . ?
C57 C58 C59 C60 16(4) . . . . ?
C58 C59 C60 S5 -16(4) . . . . ?
C58 C59 C60 C61 170(3) . . . . ?
C60 S5 C57 C54 -179(2) . . . . ?
C60 S5 C57 C58 1(3) . . . . ?
C60 C61 C65 C64 179.2(19) . . . . ?
C71 S6 C74 C82 -177(7) . . . 2_665 ?
C71 S6 C74 C73 -8(2) . . . . ?
C71 C67 C68 C69 179(2) . . . . ?
C71 C72 C73 C74 3(4) . . . . ?
C72 C73 C74 S6 5(3) . . . . ?
C72 C73 C74 C82 172(9) . . . 2_665 ?
C74 S6 C71 C67 -176(2) . . . . ?
C74 S6 C71 C72 10(2) . . . . ?
C74 C82 C81 C80 172.6(19) 2_665 . . . ?
C85 C90 C89 C88 0.0 . . . . ?
C90 C85 C86 C87 0.0 . . . . ?
C90 C85 B1 C91 -140.2(11) . . . . ?
C90 C85 B1 C97 102.1(12) . . . . ?
C90 C85 B1 C103 -17.1(16) . . . . ?
C90 C89 C88 C87 0.0 . . . . ?
C89 C88 C87 C86 0.0 . . . . ?
C88 C87 C86 C85 0.0 . . . . ?
C86 C85 C90 C89 0.0 . . . . ?
C86 C85 B1 C91 41.4(15) . . . . ?
C86 C85 B1 C97 -76.2(13) . . . . ?
C86 C85 B1 C103 164.6(11) . . . . ?
C91 C96 C95 C94 0.0 . . . . ?
C96 C91 C92 C93 0.0 . . . . ?
C96 C91 B1 C85 48.1(15) . . . . ?
C96 C91 B1 C97 165.0(11) . . . . ?
C96 C91 B1 C103 -75.9(14) . . . . ?
C96 C95 C94 C93 0.0 . . . . ?
C95 C94 C93 C92 0.0 . . . . ?
C94 C93 C92 C91 0.0 . . . . ?
C92 C91 C96 C95 0.0 . . . . ?
C92 C91 B1 C85 -130.1(12) . . . . ?
C92 C91 B1 C97 -13.2(15) . . . . ?
C92 C91 B1 C103 105.9(13) . . . . ?
C97 C102 C101 C100 0.0 . . . . ?
C102 C97 C98 C99 0.0 . . . . ?
C102 C97 B1 C85 27.4(14) . . . . ?
C102 C97 B1 C91 -90.8(13) . . . . ?
C102 C97 B1 C103 148.9(11) . . . . ?
C102 C101 C100 C99 0.0 . . . . ?
C101 C100 C99 C98 0.0 . . . . ?
C100 C99 C98 C97 0.0 . . . . ?
C98 C97 C102 C101 0.0 . . . . ?
C98 C97 B1 C85 -158.3(10) . . . . ?
C98 C97 B1 C91 83.5(13) . . . . ?
C98 C97 B1 C103 -36.8(14) . . . . ?
C103 C108 C107 C106 0.0 . . . . ?
C108 C103 C104 C105 0.0 . . . . ?
C108 C103 B1 C85 83.2(14) . . . . ?
C108 C103 B1 C91 -154.4(11) . . . . ?
C108 C103 B1 C97 -35.3(15) . . . . ?
C108 C107 C106 C105 0.0 . . . . ?
C107 C106 C105 C104 0.0 . . . . ?
C106 C105 C104 C103 0.0 . . . . ?
C104 C103 C108 C107 0.0 . . . . ?
C104 C103 B1 C85 -97.0(14) . . . . ?
C104 C103 B1 C91 25.5(16) . . . . ?
C104 C103 B1 C97 144.5(12) . . . . ?
B1 C85 C90 C89 -178.3(15) . . . . ?
B1 C85 C86 C87 178.3(15) . . . . ?
B1 C91 C96 C95 -178.2(15) . . . . ?
B1 C91 C92 C93 178.2(15) . . . . ?
B1 C97 C102 C101 174.3(14) . . . . ?
B1 C97 C98 C99 -174.4(13) . . . . ?
B1 C103 C108 C107 179.9(15) . . . . ?
B1 C103 C104 C105 -179.9(16) . . . . ?
C109 C110 C111 C112 0.0 . . . . ?
C110 C109 C114 C113 0.0 . . . . ?
C110 C109 B2 C115 74.8(15) . . . . ?
C110 C109 B2 C121 -50.2(16) . . . . ?
C110 C109 B2 C127 -165.0(12) . . . . ?
C110 C111 C112 C113 0.0 . . . . ?
C111 C112 C113 C114 0.0 . . . . ?
C112 C113 C114 C109 0.0 . . . . ?
C114 C109 C110 C111 0.0 . . . . ?
C114 C109 B2 C115 -100.9(15) . . . . ?
C114 C109 B2 C121 134.1(13) . . . . ?
C114 C109 B2 C127 19.4(18) . . . . ?
C115 C116 C117 C118 0.0 . . . . ?
C116 C115 C120 C119 0.0 . . . . ?
C116 C115 B2 C109 -95.5(14) . . . . ?
C116 C115 B2 C121 26.3(18) . . . . ?
C116 C115 B2 C127 145.7(13) . . . . ?
C116 C117 C118 C119 0.0 . . . . ?
C117 C118 C119 C120 0.0 . . . . ?
C118 C119 C120 C115 0.0 . . . . ?
C120 C115 C116 C117 0.0 . . . . ?
C120 C115 B2 C109 84.3(14) . . . . ?
C120 C115 B2 C121 -153.9(12) . . . . ?
C120 C115 B2 C127 -34.5(18) . . . . ?
C121 C122 C123 C124 0.0 . . . . ?
C122 C121 C126 C125 0.0 . . . . ?
C122 C121 B2 C109 -28.3(17) . . . . ?
C122 C121 B2 C115 -143.8(13) . . . . ?
C122 C121 B2 C127 91.4(14) . . . . ?
C122 C123 C124 C125 0.0 . . . . ?
C123 C124 C125 C126 0.0 . . . . ?
C124 C125 C126 C121 0.0 . . . . ?
C126 C121 C122 C123 0.0 . . . . ?
C126 C121 B2 C109 159.3(12) . . . . ?
C126 C121 B2 C115 43.8(17) . . . . ?
C126 C121 B2 C127 -81.0(14) . . . . ?
C127 C128 C129 C130 0.0 . . . . ?
C128 C127 C132 C131 0.0 . . . . ?
C128 C127 B2 C109 48.6(17) . . . . ?
C128 C127 B2 C115 161.1(13) . . . . ?
C128 C127 B2 C121 -71.7(15) . . . . ?
C128 C129 C130 C131 0.0 . . . . ?
C129 C130 C131 C132 0.0 . . . . ?
C130 C131 C132 C127 0.0 . . . . ?
C132 C127 C128 C129 0.0 . . . . ?
C132 C127 B2 C109 -143.2(14) . . . . ?
C132 C127 B2 C115 -30.7(19) . . . . ?
C132 C127 B2 C121 96.5(15) . . . . ?
B2 C109 C110 C111 -175.8(15) . . . . ?
B2 C109 C114 C113 175.5(16) . . . . ?
B2 C115 C116 C117 179.8(16) . . . . ?
B2 C115 C120 C119 -179.8(16) . . . . ?
B2 C121 C122 C123 -172.3(16) . . . . ?
B2 C121 C126 C125 172.5(15) . . . . ?
B2 C127 C128 C129 168.4(17) . . . . ?
B2 C127 C132 C131 -167.9(18) . . . . ?
C133 C134 C135 C136 0.0 . . . . ?
C134 C133 C138 C137 0.0 . . . . ?
C134 C133 B3 C139 4(2) . . . . ?
C134 C133 B3 C145 124.8(17) . . . . ?
C134 C133 B3 C151 -114.7(17) . . . . ?
C134 C135 C136 C137 0.0 . . . . ?
C135 C136 C137 C138 0.0 . . . . ?
C136 C137 C138 C133 0.0 . . . . ?
C138 C133 C134 C135 0.0 . . . . ?
C138 C133 B3 C139 -174.4(15) . . . . ?
C138 C133 B3 C145 -54(2) . . . . ?
C138 C133 B3 C151 66.6(19) . . . . ?
C139 C140 C141 C142 0.0 . . . . ?
C140 C139 C144 C143 0.0 . . . . ?
C140 C139 B3 C133 -61(2) . . . . ?
C140 C139 B3 C145 -178.3(16) . . . . ?
C140 C139 B3 C151 61.4(19) . . . . ?
C140 C141 C142 C143 0.0 . . . . ?
C141 C142 C143 C144 0.0 . . . . ?
C142 C143 C144 C139 0.0 . . . . ?
C144 C139 C140 C141 0.0 . . . . ?
C144 C139 B3 C133 120.1(18) . . . . ?
C144 C139 B3 C145 3(2) . . . . ?
C144 C139 B3 C151 -117.6(16) . . . . ?
C145 C150 C149 C148 0.0 . . . . ?
C150 C145 C146 C147 0.0 . . . . ?
C150 C145 B3 C133 120.3(17) . . . . ?
C150 C145 B3 C139 -115.4(17) . . . . ?
C150 C145 B3 C151 0(2) . . . . ?
C150 C149 C148 C147 0.0 . . . . ?
C149 C148 C147 C146 0.0 . . . . ?
C148 C147 C146 C145 0.0 . . . . ?
C146 C145 C150 C149 0.0 . . . . ?
C146 C145 B3 C133 -63(2) . . . . ?
C146 C145 B3 C139 62(2) . . . . ?
C146 C145 B3 C151 177.4(15) . . . . ?
C151 C152 C153 C154 0.0 . . . . ?
C152 C151 C156 C155 0.0 . . . . ?
C152 C151 B3 C133 7(2) . . . . ?
C152 C151 B3 C139 -118.4(17) . . . . ?
C152 C151 B3 C145 122.8(17) . . . . ?
C152 C153 C154 C155 0.0 . . . . ?
C153 C154 C155 C156 0.0 . . . . ?
C154 C155 C156 C151 0.0 . . . . ?
C156 C151 C152 C153 0.0 . . . . ?
C156 C151 B3 C133 -176.7(15) . . . . ?
C156 C151 B3 C139 57.9(19) . . . . ?
C156 C151 B3 C145 -61(2) . . . . ?
B3 C133 C134 C135 -179(2) . . . . ?
B3 C133 C138 C137 179(2) . . . . ?
B3 C139 C140 C141 -179(2) . . . . ?
B3 C139 C144 C143 179(2) . . . . ?
B3 C145 C150 C149 177(2) . . . . ?
B3 C145 C146 C147 -177(2) . . . . ?
B3 C151 C152 C153 176(2) . . . . ?
B3 C151 C156 C155 -176(2) . . . . ?
C157 C158 C159 C160 0.0 . . . . ?
C158 C157 C162 C161 0.0 . . . . ?
C158 C157 B4 C163 99.2(14) . . . . ?
C158 C157 B4 C169 -21.7(17) . . . . ?
C158 C157 B4 C175 -142.2(12) . . . . ?
C158 C159 C160 C161 0.0 . . . . ?
C159 C160 C161 C162 0.0 . . . . ?
C160 C161 C162 C157 0.0 . . . . ?
C162 C157 C158 C159 0.0 . . . . ?
C162 C157 B4 C163 -83.5(15) . . . . ?
C162 C157 B4 C169 155.5(13) . . . . ?
C162 C157 B4 C175 35.0(16) . . . . ?
C163 C168 C167 C166 0.0 . . . . ?
C168 C163 C164 C165 0.0 . . . . ?
C168 C163 B4 C157 12.5(18) . . . . ?
C168 C163 B4 C169 132.8(14) . . . . ?
C168 C163 B4 C175 -104.4(15) . . . . ?
C168 C167 C166 C165 0.0 . . . . ?
C167 C166 C165 C164 0.0 . . . . ?
C166 C165 C164 C163 0.0 . . . . ?
C164 C163 C168 C167 0.0 . . . . ?
C164 C163 B4 C157 -170.6(12) . . . . ?
C164 C163 B4 C169 -50.3(16) . . . . ?
C164 C163 B4 C175 72.5(15) . . . . ?
C169 C170 C171 C172 0.0 . . . . ?
C170 C169 C174 C173 0.0 . . . . ?
C170 C169 B4 C157 -104.4(15) . . . . ?
C170 C169 B4 C163 135.8(14) . . . . ?
C170 C169 B4 C175 13.8(18) . . . . ?
C170 C171 C172 C173 0.0 . . . . ?
C171 C172 C173 C174 0.0 . . . . ?
C172 C173 C174 C169 0.0 . . . . ?
C174 C169 C170 C171 0.0 . . . . ?
C174 C169 B4 C157 76.8(16) . . . . ?
C174 C169 B4 C163 -43.0(17) . . . . ?
C174 C169 B4 C175 -165.1(13) . . . . ?
C175 C176 C177 C178 0.0 . . . . ?
C176 C175 C180 C179 0.0 . . . . ?
C176 C175 B4 C157 -135.1(12) . . . . ?
C176 C175 B4 C163 -17.2(16) . . . . ?
C176 C175 B4 C169 105.3(14) . . . . ?
C176 C177 C178 C179 0.0 . . . . ?
C177 C178 C179 C180 0.0 . . . . ?
C178 C179 C180 C175 0.0 . . . . ?
C180 C175 C176 C177 0.0 . . . . ?
C180 C175 B4 C157 48.8(15) . . . . ?
C180 C175 B4 C163 166.7(11) . . . . ?
C180 C175 B4 C169 -70.8(15) . . . . ?
B4 C157 C158 C159 177.3(15) . . . . ?
B4 C157 C162 C161 -177.2(15) . . . . ?
B4 C163 C168 C167 176.8(18) . . . . ?
B4 C163 C164 C165 -176.9(17) . . . . ?
B4 C169 C170 C171 -178.8(18) . . . . ?
B4 C169 C174 C173 178.8(17) . . . . ?
B4 C175 C176 C177 -176.1(15) . . . . ?
B4 C175 C180 C179 176.1(15) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.737 -0.895 0.221 4467.4 1116.1 '4 BPh4'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2021-03-08
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 1.754
_oxdiff_exptl_absorpt_empirical_full_min 0.663
####################################################################### 
# 
# 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_rj-20
_database_code_depnum_ccdc_archive 'CCDC 2093068'
loop_
_audit_author_name
_audit_author_address
'Farzaneh Fadaei Tirani'
;Institute of Chemical Sciences and Engineering, Ecole Polytechnique Federale de Lausanne
Switzerland
;
_audit_update_record             
;
2021-06-29 deposited with the CCDC.	2021-09-03 downloaded from the CCDC.
;
_audit_creation_date             2021-06-28
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_shelx_SHELXL_version_number     2018/3
_audit_contact_author            'Farzaneh Fadaei Tirani'
# start Validation Reply Form
_vrf_PLAT973_rj-20               
;
PROBLEM: Check Calcd Positive Resid. Density on       Pd2       1.69 eA-3  
RESPONSE: Absorption correction was applied and this residual density
          is not certainly due to wrongly assigned atom types
		  or caused by unaccounted for twinning.
;
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C128 H96 N16 Pd4, B4 F16 Na, 2(C24 H20 B), 3(B F4)'
_chemical_formula_sum            'C176 H136 B9 F28 N16 Na Pd4'
_chemical_formula_weight         3552.88
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C176 H136 B10 F32 N16 Na Pd4'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           68
_space_group_name_H-M_alt        'C c c e'
_space_group_name_Hall           '-C 2b 2bc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1, -y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x, -y, z-1/2'
'-x-1/2, y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x, y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
'-x, y+1/2, z-1/2'

_cell_length_a                   30.1520(5)
_cell_length_b                   39.3021(10)
_cell_length_c                   33.9980(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     40288.9(14)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    22489
_cell_measurement_temperature    140.00(10)
_cell_measurement_theta_max      71.7250
_cell_measurement_theta_min      3.1550
_shelx_estimated_absorpt_T_max   0.422
_shelx_estimated_absorpt_T_min   0.344
_exptl_absorpt_coefficient_mu    3.474
_exptl_absorpt_correction_T_max  0.708
_exptl_absorpt_correction_T_min  0.311
_exptl_absorpt_correction_type   Gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.41.105a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on Gaussian integration over
a multifaceted crystal model.
Empirical absorption correction using spherical harmonics
as implemented in SCALE3 ABSPACK scaling algorithm
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear pale yellow'
_exptl_crystal_density_diffrn    1.171
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             14368
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
1 0 0 0.1863
-1 0 0 0.2034
0 -1 0 0.1221
0 1 0 0.1792
0 0 -1 0.2139
0 0 1 0.1323
-1 -1 -2 0.2550

_exptl_crystal_size_max          0.39
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.3
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
0.9999 -0.0011 -0.0000 0.0160 -0.0485 0.0025
-0.9999 0.0011 0.0000 -0.0160 0.0485 -0.0025
-0.0005 -1.0002 -0.0001 0.0350 0.0109 -0.0139
0.0005 1.0002 0.0001 -0.0350 -0.0109 0.0139
-0.0003 -0.0003 -0.9996 0.0146 0.0070 0.0423
0.0003 0.0003 0.9996 -0.0146 -0.0070 -0.0423
-1.0010 -0.9997 -1.9993 0.0483 0.0734 0.0682

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_unetI/netI     0.0344
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            97504
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.696
_diffrn_reflns_theta_min         3.189
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      140.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 5.2817
_diffrn_detector_type            AtlasS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -60.00  12.00   1.00   12.50    --  -41.04  96.00  71.00   72
  2  ω     16.00  73.00   1.00   12.50    --   41.04 -96.00 -37.00   57
  3  ω     66.00 100.00   1.00   55.00    --  105.15 -96.00 -37.00   34
  4  ω    108.00 178.00   1.00   55.00    --  105.15  96.00  71.00   70
  5  ω   -110.00 -17.00   1.00   12.50    --  -41.04 -38.00-120.00   93
  6  ω     22.00  49.00   1.00   12.50    --   41.04  38.00 -90.00   27
  7  ω     63.00 107.00   1.00   12.50    --   41.04  38.00 -90.00   44
  8  ω      9.00  79.00   1.00   12.50    --   41.04 -99.00-180.00   70
  9  ω     64.00 144.00   1.00   55.00    --  105.15 178.00 150.00   80
 10  ω     30.00  85.00   1.00   55.00    --  105.15-111.00-120.00   55
 11  ω     42.00  80.00   1.00   55.00    --  105.15 -61.00 -30.00   38
 12  ω     77.00 177.00   1.00   55.00    --  105.15  61.00 120.00  100
 13  ω    104.00 143.00   1.00   55.00    --  105.15  77.00   0.00   39
 14  ω    104.00 169.00   1.00   55.00    --  105.15 111.00-150.00   65
 15  ω    109.00 143.00   1.00   55.00    --  105.15 111.00 -60.00   34
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0159508000
_diffrn_orient_matrix_UB_12      -0.0350271000
_diffrn_orient_matrix_UB_13      -0.0146434000
_diffrn_orient_matrix_UB_21      -0.0484766000
_diffrn_orient_matrix_UB_22      -0.0108344000
_diffrn_orient_matrix_UB_23      -0.0070330000
_diffrn_orient_matrix_UB_31      0.0025095000
_diffrn_orient_matrix_UB_32      0.0138862000
_diffrn_orient_matrix_UB_33      -0.0422959000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13293
_reflns_number_total             19734
_reflns_odcompleteness_completeness 99.87
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.105a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT 2018/2 (Sheldrick, 2015)'
_refine_diff_density_max         2.185
_refine_diff_density_min         -1.405
_refine_diff_density_rms         0.123
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1133
_refine_ls_number_reflns         19734
_refine_ls_number_restraints     1847
_refine_ls_R_factor_all          0.1280
_refine_ls_R_factor_gt           0.0985
_refine_ls_restrained_S_all      1.026
_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)+(0.1798P)²+212.6869P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2831
_refine_ls_wR_factor_ref         0.3227
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 B2-F2 = B2-F3 = B2-F1 = B2-F4
 1.42 with sigma of 0.02
 F9A-B4 = F10B-B4 = F12B-B4 = F11A-B4 = F15B-B6 = F16B-B6
 1.42 with sigma of 0.02
 F10A-B4 = F9B-B4 = F12A-B4 = F11B-B4
 1.42 with sigma of 0.02
 F15B-B6 = F15A-B6 = F16B-B6 = F16A-B6
 1.42 with sigma of 0.02
 F14-B5 = F13-B5
 1.42 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.01 within 2A
4. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(F9B)=Sof(F10B)=Sof(F11B)=Sof(F12B)=1-FVAR(1)
 Sof(F9A)=Sof(F10A)=Sof(F11A)=Sof(F12A)=FVAR(1)
 Fixed Sof: F13(0.5) F14(0.5) B5(0.25) F15A(0.25) F15B(0.25) F16A(0.25)
 F16B(0.25) B6(0.25)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C9(H9), C10(H10), C11(H11), C13(H13),
 C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C23(H23),
  C25(H25), C26(H26), C27(H27), C29(H29), C30(H30), C31(H31), C32(H32),
 C33(H33), C35(H35), C36(H36), C37(H37), C39(H39), C40(H40), C41(H41), C43(H43),
  C45(H45), C46(H46), C47(H47), C48(H48), C49(H49), C50(H50), C52(H52),
 C53(H53), C55(H55), C57(H57), C58(H58), C59(H59), C61(H61), C62(H62), C63(H63),
  C64(H64), C66(H66), C67(H67), C68(H68), C69(H69), C70(H70), C72(H72),
 C73(H73), C74(H74), C75(H75), C76(H76), C78(H78), C79(H79), C80(H80), C81(H81),
  C82(H82), C84(H84), C85(H85), C86(H86), C87(H87), C88(H88)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
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 0.38411(2) 0.41944(2) 0.66998(2) 0.0674(2) Uani 1 1 d . . . . .
Pd2 Pd 0.35174(2) 0.60359(2) 0.43141(2) 0.0696(2) Uani 1 1 d . . . . .
N1 N 0.3690(2) 0.46545(17) 0.69270(19) 0.0705(13) Uani 1 1 d . U . . .
N2 N 0.42027(19) 0.44429(19) 0.62871(19) 0.0743(13) Uani 1 1 d . U . . .
N3 N 0.3954(2) 0.3729(2) 0.6454(2) 0.0878(16) Uani 1 1 d . U . . .
N4 N 0.4112(2) 0.61291(17) 0.4573(2) 0.0751(13) Uani 1 1 d . U . . .
N5 N 0.2919(2) 0.59272(17) 0.4088(2) 0.0730(13) Uani 1 1 d . U . . .
N6 N 0.1522(2) 0.60307(17) 0.7132(2) 0.0762(14) Uani 1 1 d . U . . .
N7 N 0.1806(2) 0.36845(16) 0.4722(2) 0.0768(14) Uani 1 1 d . U . . .
N8 N 0.11803(19) 0.42436(18) 0.3889(2) 0.0719(13) Uani 1 1 d . U . . .
C1 C 0.3915(3) 0.4809(2) 0.7215(2) 0.0780(15) Uani 1 1 d . U . . .
H1 H 0.416447 0.469645 0.732569 0.094 Uiso 1 1 calc R U . . .
C2 C 0.3799(3) 0.5123(2) 0.7355(3) 0.0820(16) Uani 1 1 d . U . . .
H2 H 0.397192 0.522483 0.755657 0.098 Uiso 1 1 calc R U . . .
C3 C 0.3433(3) 0.5294(2) 0.7206(3) 0.0783(14) Uani 1 1 d . U . . .
C4 C 0.3202(3) 0.5133(2) 0.6903(2) 0.0765(15) Uani 1 1 d . U . . .
H4 H 0.294965 0.523864 0.678856 0.092 Uiso 1 1 calc R U . . .
C5 C 0.3341(3) 0.4821(2) 0.6770(2) 0.0771(15) Uani 1 1 d . U . . .
H5 H 0.318518 0.471712 0.655917 0.093 Uiso 1 1 calc R U . . .
C6 C 0.3291(3) 0.5630(2) 0.7351(3) 0.0798(14) Uani 1 1 d . U . . .
C7 C 0.2857(3) 0.5723(2) 0.7326(2) 0.0782(15) Uani 1 1 d . U . . .
H7 H 0.265005 0.556692 0.721631 0.094 Uiso 1 1 calc R U . . .
C8 C 0.2706(3) 0.6039(2) 0.7456(3) 0.0808(14) Uani 1 1 d . U . . .
C9 C 0.3016(3) 0.6269(3) 0.7601(3) 0.0923(17) Uani 1 1 d . U . . .
H9 H 0.292542 0.648825 0.768518 0.111 Uiso 1 1 calc R U . . .
C10 C 0.3452(3) 0.6178(3) 0.7622(3) 0.0946(18) Uani 1 1 d . U . . .
H10 H 0.366044 0.633614 0.772245 0.114 Uiso 1 1 calc R U . . .
C11 C 0.3596(3) 0.5867(3) 0.7502(3) 0.0905(17) Uani 1 1 d . U . . .
H11 H 0.390145 0.580954 0.752093 0.109 Uiso 1 1 calc R U . . .
C12 C 0.2221(3) 0.6124(2) 0.7442(2) 0.0773(14) Uani 1 1 d . U . . .
C13 C 0.1957(3) 0.5987(2) 0.7139(2) 0.0732(15) Uani 1 1 d . U . . .
H13 H 0.209491 0.585948 0.693549 0.088 Uiso 1 1 calc R U . . .
C14 C 0.1326(3) 0.6221(2) 0.7406(2) 0.0809(16) Uani 1 1 d . U . . .
H14 H 0.101298 0.625031 0.739846 0.097 Uiso 1 1 calc R U . . .
C15 C 0.1564(3) 0.6376(2) 0.7697(3) 0.0861(17) Uani 1 1 d . U . . .
H15 H 0.142009 0.651663 0.788522 0.103 Uiso 1 1 calc R U . . .
C16 C 0.2012(3) 0.6324(2) 0.7715(3) 0.0838(16) Uani 1 1 d . U . . .
H16 H 0.218015 0.642844 0.791835 0.101 Uiso 1 1 calc R U . . .
C17 C 0.4021(2) 0.4563(2) 0.5956(2) 0.0696(14) Uani 1 1 d . U . . .
H17 H 0.372901 0.449472 0.588711 0.084 Uiso 1 1 calc R U . . .
C18 C 0.4248(2) 0.4786(2) 0.5709(2) 0.0680(14) Uani 1 1 d . U . . .
H18 H 0.410509 0.487384 0.548139 0.082 Uiso 1 1 calc R U . . .
C19 C 0.4679(2) 0.4882(2) 0.5794(2) 0.0713(13) Uani 1 1 d . U . . .
C20 C 0.4855(3) 0.4742(3) 0.6142(3) 0.0839(16) Uani 1 1 d . U . . .
H20 H 0.515067 0.479805 0.621393 0.101 Uiso 1 1 calc R U . . .
C21 C 0.4620(3) 0.4534(3) 0.6377(3) 0.0832(16) Uani 1 1 d . U . . .
H21 H 0.475253 0.444866 0.661045 0.100 Uiso 1 1 calc R U . . .
C22 C 0.4931(2) 0.5127(2) 0.5558(2) 0.0697(13) Uani 1 1 d . U . . .
C23 C 0.4717(2) 0.5391(2) 0.5356(2) 0.0689(14) Uani 1 1 d . U . . .
H23 H 0.440210 0.539858 0.535615 0.083 Uiso 1 1 calc R U . . .
C24 C 0.4948(2) 0.5640(2) 0.5158(2) 0.0724(13) Uani 1 1 d . U . . .
C25 C 0.5414(2) 0.5621(2) 0.5163(3) 0.0791(15) Uani 1 1 d . U . . .
H25 H 0.558159 0.578861 0.502733 0.095 Uiso 1 1 calc R U . . .
C26 C 0.5635(2) 0.5362(2) 0.5361(2) 0.0796(15) Uani 1 1 d . U . . .
H26 H 0.594965 0.535555 0.536396 0.095 Uiso 1 1 calc R U . . .
C27 C 0.5396(2) 0.5118(2) 0.5551(2) 0.0764(15) Uani 1 1 d . U . . .
H27 H 0.554714 0.493839 0.568064 0.092 Uiso 1 1 calc R U . . .
C28 C 0.4732(3) 0.5923(2) 0.4956(3) 0.0762(14) Uani 1 1 d . U . . .
C29 C 0.4325(2) 0.5877(2) 0.4765(2) 0.0713(14) Uani 1 1 d . U . . .
H29 H 0.419258 0.565772 0.477009 0.086 Uiso 1 1 calc R U . . .
C30 C 0.4295(3) 0.6444(2) 0.4554(3) 0.0910(17) Uani 1 1 d . U . . .
H30 H 0.414414 0.662162 0.442078 0.109 Uiso 1 1 calc R U . . .
C31 C 0.4698(3) 0.6505(3) 0.4726(3) 0.0963(18) Uani 1 1 d . U . . .
H31 H 0.483454 0.672191 0.470295 0.116 Uiso 1 1 calc R U . . .
C32 C 0.4904(3) 0.6247(2) 0.4935(3) 0.0922(17) Uani 1 1 d . U . . .
H32 H 0.517361 0.629501 0.506912 0.111 Uiso 1 1 calc R U . . .
C33 C 0.3621(3) 0.3570(2) 0.6284(3) 0.0817(16) Uani 1 1 d . U . . .
H33 H 0.334416 0.368384 0.626749 0.098 Uiso 1 1 calc R U . . .
C34 C 0.3652(4) 0.3246(3) 0.6129(3) 0.0959(16) Uani 1 1 d . U . . .
C35 C 0.4068(4) 0.3090(3) 0.6146(4) 0.113(2) Uani 1 1 d . U . . .
H35 H 0.411470 0.286953 0.604048 0.135 Uiso 1 1 calc R U . . .
C36 C 0.4416(4) 0.3274(3) 0.6326(4) 0.117(2) Uani 1 1 d . U . . .
H36 H 0.470215 0.317461 0.634002 0.140 Uiso 1 1 calc R U . . .
C37 C 0.4354(4) 0.3579(3) 0.6474(3) 0.1058(19) Uani 1 1 d . U . . .
H37 H 0.459339 0.369468 0.659671 0.127 Uiso 1 1 calc R U . . .
C38 C 0.3264(3) 0.3078(2) 0.5930(3) 0.0928(16) Uani 1 1 d . U . . .
C39 C 0.3184(4) 0.2734(2) 0.5984(3) 0.0992(18) Uani 1 1 d . U . . .
H39 H 0.337929 0.260444 0.614410 0.119 Uiso 1 1 calc R U . . .
C40 C 0.2822(4) 0.2577(3) 0.5808(3) 0.1015(19) Uani 1 1 d . U . . .
H40 H 0.276025 0.234353 0.585518 0.122 Uiso 1 1 calc R U . . .
C41 C 0.2554(4) 0.2769(2) 0.5560(3) 0.0961(18) Uani 1 1 d . U . . .
H41 H 0.231467 0.266213 0.542609 0.115 Uiso 1 1 calc R U . . .
C42 C 0.2630(3) 0.3116(2) 0.5506(3) 0.0868(15) Uani 1 1 d . U . . .
C43 C 0.2980(3) 0.3263(2) 0.5701(3) 0.0853(16) Uani 1 1 d . U . . .
H43 H 0.302626 0.350092 0.567638 0.102 Uiso 1 1 calc R U . . .
C44 C 0.2340(3) 0.3314(2) 0.5231(3) 0.0818(14) Uani 1 1 d . U . . .
C45 C 0.2204(3) 0.3639(2) 0.5324(3) 0.0796(15) Uani 1 1 d . U . . .
H45 H 0.228721 0.373788 0.556816 0.096 Uiso 1 1 calc R U . . .
C46 C 0.1949(3) 0.3817(2) 0.5064(3) 0.0775(15) Uani 1 1 d . U . . .
H46 H 0.186983 0.404443 0.512694 0.093 Uiso 1 1 calc R U . . .
C47 C 0.1944(3) 0.3369(2) 0.4632(3) 0.0869(16) Uani 1 1 d . U . . .
H47 H 0.185446 0.327104 0.438864 0.104 Uiso 1 1 calc R U . . .
C48 C 0.2207(3) 0.3185(2) 0.4875(3) 0.0885(17) Uani 1 1 d . U . . .
H48 H 0.230054 0.296403 0.479811 0.106 Uiso 1 1 calc R U . . .
C49 C 0.2713(2) 0.5654(2) 0.4240(3) 0.0740(15) Uani 1 1 d . U . . .
H49 H 0.285999 0.552567 0.443734 0.089 Uiso 1 1 calc R U . . .
C50 C 0.2299(2) 0.5554(2) 0.4121(2) 0.0721(14) Uani 1 1 d . U . . .
H50 H 0.216750 0.535652 0.423297 0.086 Uiso 1 1 calc R U . . .
C51 C 0.2068(2) 0.5741(2) 0.3836(2) 0.0709(13) Uani 1 1 d . U . . .
C52 C 0.2275(3) 0.6027(2) 0.3695(3) 0.0743(15) Uani 1 1 d . U . . .
H52 H 0.212735 0.616656 0.350821 0.089 Uiso 1 1 calc R U . . .
C53 C 0.2697(3) 0.6113(2) 0.3821(3) 0.0736(15) Uani 1 1 d . U . . .
H53 H 0.283389 0.631037 0.371448 0.088 Uiso 1 1 calc R U . . .
C54 C 0.1632(2) 0.5623(2) 0.3705(2) 0.0705(13) Uani 1 1 d . U . . .
C55 C 0.1537(2) 0.5286(2) 0.3705(2) 0.0684(14) Uani 1 1 d . U . . .
H55 H 0.175699 0.513193 0.379695 0.082 Uiso 1 1 calc R U . . .
C56 C 0.1121(2) 0.5149(2) 0.3573(2) 0.0700(13) Uani 1 1 d . U . . .
C57 C 0.0810(3) 0.5387(2) 0.3443(3) 0.0787(15) Uani 1 1 d . U . . .
H57 H 0.052863 0.531149 0.335128 0.094 Uiso 1 1 calc R U . . .
C58 C 0.0903(3) 0.5718(2) 0.3447(3) 0.0840(16) Uani 1 1 d . U . . .
H58 H 0.068123 0.587250 0.335985 0.101 Uiso 1 1 calc R U . . .
C59 C 0.1305(3) 0.5850(2) 0.3572(3) 0.0805(16) Uani 1 1 d . U . . .
H59 H 0.135781 0.608847 0.356775 0.097 Uiso 1 1 calc R U . . .
C60 C 0.1045(2) 0.4782(2) 0.3577(2) 0.0684(12) Uani 1 1 d . U . . .
C61 C 0.1224(2) 0.4578(2) 0.3876(2) 0.0692(14) Uani 1 1 d . U . . .
H61 H 0.138511 0.468676 0.408070 0.083 Uiso 1 1 calc R U . . .
C62 C 0.0947(2) 0.4093(2) 0.3595(3) 0.0778(15) Uani 1 1 d . U . . .
H62 H 0.091752 0.385279 0.359531 0.093 Uiso 1 1 calc R U . . .
C63 C 0.0757(3) 0.4273(2) 0.3304(3) 0.0780(15) Uani 1 1 d . U . . .
H63 H 0.058934 0.415928 0.310739 0.094 Uiso 1 1 calc R U . . .
C64 C 0.0803(2) 0.4616(2) 0.3290(2) 0.0740(14) Uani 1 1 d . U . . .
H64 H 0.066987 0.474180 0.308280 0.089 Uiso 1 1 calc R U . . .
Na1 Na 0.250000 0.500000 0.55354(11) 0.0714(10) Uani 1 2 d S T P A .
F5 F 0.32825(15) 0.48819(13) 0.52834(15) 0.0893(12) Uani 1 1 d . U . . .
F6 F 0.28654(16) 0.52887(14) 0.50338(15) 0.0940(13) Uani 1 1 d . U . . .
F7 F 0.33009(16) 0.49948(15) 0.46257(15) 0.0928(13) Uani 1 1 d . U . . .
F8 F 0.36000(19) 0.53583(16) 0.50510(18) 0.1080(17) Uani 1 1 d . U . . .
F9A F 0.2598(4) 0.4718(3) 0.6124(3) 0.1010(19) Uani 0.534(7) 1 d D U P A 1
F9B F 0.2865(4) 0.4642(3) 0.5972(4) 0.1014(18) Uani 0.466(7) 1 d D U P A 2
F10A F 0.2470(4) 0.4363(3) 0.5692(3) 0.1015(18) Uani 0.534(7) 1 d D U P A 1
F10B F 0.2249(4) 0.4351(4) 0.5823(4) 0.096(2) Uani 0.466(7) 1 d D U P A 2
F11A F 0.3045(3) 0.4259(3) 0.6101(3) 0.083(2) Uani 0.534(7) 1 d D U P A 1
F11B F 0.2877(5) 0.4086(4) 0.6049(4) 0.113(3) Uani 0.466(7) 1 d D U P A 2
F12A F 0.2388(5) 0.4298(4) 0.6423(4) 0.111(3) Uani 0.534(7) 1 d D U P A 1
F12B F 0.2501(5) 0.4440(4) 0.6462(4) 0.092(3) Uani 0.466(7) 1 d D U P A 2
B3 B 0.3277(3) 0.5122(3) 0.5003(3) 0.0815(15) Uani 1 1 d . U . . .
B4 B 0.2604(3) 0.4358(3) 0.6076(3) 0.0938(15) Uani 1 1 d D U . . .
F1 F 0.4182(4) 0.6735(2) 0.3566(3) 0.195(3) Uani 1 1 d D U . . .
F2 F 0.3784(4) 0.7027(2) 0.4005(3) 0.175(3) Uani 1 1 d D U . . .
F3 F 0.3700(4) 0.7128(3) 0.3390(3) 0.204(4) Uani 1 1 d D U . . .
F4 F 0.3486(3) 0.6624(2) 0.3674(3) 0.177(3) Uani 1 1 d D U . . .
B2 B 0.3777(6) 0.6882(4) 0.3644(5) 0.171(3) Uani 1 1 d D U . . .
F13 F 0.4988(5) 0.5097(3) 0.7154(4) 0.134(4) Uani 0.5 1 d D U P . .
F14 F 0.4654(3) 0.5495(3) 0.7575(4) 0.106(3) Uani 0.5 1 d D U P . .
B5 B 0.500000 0.5280(6) 0.750000 0.113(4) Uani 0.5 2 d DS TU P . .
F15A F 0.4731(5) 0.4116(5) 0.7241(4) 0.052(3) Uani 0.25 1 d D U P B 1
F15B F 0.4640(5) 0.4150(5) 0.7375(4) 0.053(3) Uani 0.25 1 d D U P B 2
F16A F 0.5271(5) 0.3712(5) 0.7296(4) 0.054(3) Uani 0.25 1 d D U P B 1
F16B F 0.5161(6) 0.3756(5) 0.7184(4) 0.056(3) Uani 0.25 1 d D U P B 2
B6 B 0.500000 0.3952(4) 0.750000 0.054(2) Uani 0.5 2 d DS TU P . .
C65 C 0.3663(4) 0.3436(3) 0.4671(3) 0.1036(17) Uani 1 1 d . U . . .
C66 C 0.3326(4) 0.3689(3) 0.4631(4) 0.1069(19) Uani 1 1 d . U . . .
H66 H 0.313270 0.367229 0.441092 0.128 Uiso 1 1 calc R U . . .
C67 C 0.3257(4) 0.3963(3) 0.4894(3) 0.106(2) Uani 1 1 d . U . . .
H67 H 0.303508 0.412913 0.484496 0.127 Uiso 1 1 calc R U . . .
C68 C 0.3511(4) 0.3982(3) 0.5210(4) 0.1011(19) Uani 1 1 d . U . . .
H68 H 0.346176 0.415989 0.539357 0.121 Uiso 1 1 calc R U . . .
C69 C 0.3834(3) 0.3757(3) 0.5279(3) 0.0996(19) Uani 1 1 d . U . . .
H69 H 0.401462 0.377949 0.550630 0.120 Uiso 1 1 calc R U . . .
C70 C 0.3909(4) 0.3490(3) 0.5018(3) 0.1011(19) Uani 1 1 d . U . . .
H70 H 0.413972 0.333435 0.507785 0.121 Uiso 1 1 calc R U . . .
C71 C 0.3486(4) 0.3154(3) 0.3955(4) 0.1106(18) Uani 1 1 d . U . . .
C72 C 0.3024(4) 0.3108(3) 0.3968(4) 0.117(2) Uani 1 1 d . U . . .
H72 H 0.287835 0.309732 0.421520 0.141 Uiso 1 1 calc R U . . .
C73 C 0.2779(5) 0.3078(3) 0.3627(4) 0.120(2) Uani 1 1 d . U . . .
H73 H 0.246701 0.305979 0.365854 0.144 Uiso 1 1 calc R U . . .
C74 C 0.2919(5) 0.3072(3) 0.3283(4) 0.120(2) Uani 1 1 d . U . . .
H74 H 0.273011 0.304147 0.306282 0.144 Uiso 1 1 calc R U . . .
C75 C 0.3401(5) 0.3115(3) 0.3245(4) 0.115(2) Uani 1 1 d . U . . .
H75 H 0.353367 0.311306 0.299198 0.138 Uiso 1 1 calc R U . . .
C76 C 0.3656(5) 0.3158(3) 0.3566(4) 0.112(2) Uani 1 1 d . U . . .
H76 H 0.396573 0.319189 0.353005 0.134 Uiso 1 1 calc R U . . .
C77 C 0.4313(4) 0.3231(3) 0.4242(4) 0.1198(19) Uani 1 1 d . U . . .
C78 C 0.4431(4) 0.3558(3) 0.4124(4) 0.123(2) Uani 1 1 d . U . . .
H78 H 0.420372 0.372399 0.410221 0.148 Uiso 1 1 calc R U . . .
C79 C 0.4861(4) 0.3655(4) 0.4036(4) 0.132(2) Uani 1 1 d . U . . .
H79 H 0.492352 0.388400 0.396415 0.159 Uiso 1 1 calc R U . . .
C80 C 0.5217(5) 0.3407(4) 0.4054(5) 0.142(2) Uani 1 1 d . U . . .
H80 H 0.551284 0.345673 0.397702 0.170 Uiso 1 1 calc R U . . .
C81 C 0.5087(5) 0.3089(4) 0.4195(5) 0.143(2) Uani 1 1 d . U . . .
H81 H 0.530982 0.292345 0.424421 0.172 Uiso 1 1 calc R U . . .
C82 C 0.4657(5) 0.3005(4) 0.4265(4) 0.135(2) Uani 1 1 d . U . . .
H82 H 0.459170 0.277621 0.433397 0.162 Uiso 1 1 calc R U . . .
C83 C 0.3738(4) 0.2752(3) 0.4530(4) 0.1099(18) Uani 1 1 d . U . . .
C84 C 0.3666(4) 0.2682(3) 0.4907(4) 0.113(2) Uani 1 1 d . U . . .
H84 H 0.360986 0.285921 0.509038 0.136 Uiso 1 1 calc R U . . .
C85 C 0.3675(4) 0.2338(3) 0.5032(4) 0.118(2) Uani 1 1 d . U . . .
H85 H 0.363620 0.228737 0.530290 0.141 Uiso 1 1 calc R U . . .
C86 C 0.3739(4) 0.2080(3) 0.4773(4) 0.118(2) Uani 1 1 d . U . . .
H86 H 0.373464 0.185068 0.486181 0.141 Uiso 1 1 calc R U . . .
C87 C 0.3807(4) 0.2147(3) 0.4395(4) 0.118(2) Uani 1 1 d . U . . .
H87 H 0.385467 0.196763 0.421301 0.141 Uiso 1 1 calc R U . . .
C88 C 0.3808(4) 0.2480(3) 0.4272(4) 0.114(2) Uani 1 1 d . U . . .
H88 H 0.385887 0.252731 0.400166 0.137 Uiso 1 1 calc R U . . .
B1 B 0.3806(5) 0.3149(4) 0.4355(5) 0.1091(16) Uani 1 1 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 N1 2.018(7) . ?
Pd1 N2 2.027(7) . ?
Pd1 N3 2.041(8) . ?
Pd1 N6 2.034(7) 2_565 ?
Pd2 N4 2.031(6) . ?
Pd2 N5 2.008(6) . ?
Pd2 N7 2.021(7) 2_565 ?
Pd2 N8 2.030(7) 2_565 ?
N1 C1 1.336(10) . ?
N1 C5 1.347(10) . ?
N2 C17 1.339(9) . ?
N2 C21 1.343(10) . ?
N3 C33 1.317(11) . ?
N3 C37 1.342(11) . ?
N4 C29 1.349(10) . ?
N4 C30 1.355(11) . ?
N5 C49 1.343(10) . ?
N5 C53 1.345(10) . ?
N6 C13 1.324(10) . ?
N6 C14 1.335(10) . ?
N7 C46 1.344(10) . ?
N7 C47 1.345(10) . ?
N8 C61 1.323(11) . ?
N8 C62 1.357(10) . ?
C1 H1 0.9500 . ?
C1 C2 1.368(12) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(12) . ?
C3 C4 1.398(11) . ?
C3 C6 1.475(13) . ?
C4 H4 0.9500 . ?
C4 C5 1.373(12) . ?
C5 H5 0.9500 . ?
C6 C7 1.360(12) . ?
C6 C11 1.405(12) . ?
C7 H7 0.9500 . ?
C7 C8 1.396(12) . ?
C8 C9 1.390(12) . ?
C8 C12 1.500(12) . ?
C9 H9 0.9500 . ?
C9 C10 1.362(13) . ?
C10 H10 0.9500 . ?
C10 C11 1.359(14) . ?
C11 H11 0.9500 . ?
C12 C13 1.410(12) . ?
C12 C16 1.369(12) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?
C14 C15 1.365(13) . ?
C15 H15 0.9500 . ?
C15 C16 1.369(13) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C17 C18 1.392(11) . ?
C18 H18 0.9500 . ?
C18 C19 1.383(10) . ?
C19 C20 1.409(11) . ?
C19 C22 1.465(11) . ?
C20 H20 0.9500 . ?
C20 C21 1.346(12) . ?
C21 H21 0.9500 . ?
C22 C23 1.401(11) . ?
C22 C27 1.403(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.375(11) . ?
C24 C25 1.408(10) . ?
C24 C28 1.462(12) . ?
C25 H25 0.9500 . ?
C25 C26 1.389(12) . ?
C26 H26 0.9500 . ?
C26 C27 1.362(12) . ?
C27 H27 0.9500 . ?
C28 C29 1.399(11) . ?
C28 C32 1.377(12) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.370(13) . ?
C31 H31 0.9500 . ?
C31 C32 1.386(14) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?
C33 C34 1.380(13) . ?
C34 C35 1.396(14) . ?
C34 C38 1.504(14) . ?
C35 H35 0.9500 . ?
C35 C36 1.414(16) . ?
C36 H36 0.9500 . ?
C36 C37 1.313(15) . ?
C37 H37 0.9500 . ?
C38 C39 1.385(14) . ?
C38 C43 1.364(13) . ?
C39 H39 0.9500 . ?
C39 C40 1.390(14) . ?
C40 H40 0.9500 . ?
C40 C41 1.391(14) . ?
C41 H41 0.9500 . ?
C41 C42 1.396(13) . ?
C42 C43 1.374(13) . ?
C42 C44 1.499(13) . ?
C43 H43 0.9500 . ?
C44 C45 1.377(11) . ?
C44 C48 1.372(12) . ?
C45 H45 0.9500 . ?
C45 C46 1.366(12) . ?
C46 H46 0.9500 . ?
C47 H47 0.9500 . ?
C47 C48 1.353(13) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C49 C50 1.370(11) . ?
C50 H50 0.9500 . ?
C50 C51 1.401(11) . ?
C51 C52 1.373(11) . ?
C51 C54 1.463(10) . ?
C52 H52 0.9500 . ?
C52 C53 1.384(11) . ?
C53 H53 0.9500 . ?
C54 C55 1.356(11) . ?
C54 C59 1.405(11) . ?
C55 H55 0.9500 . ?
C55 C56 1.436(10) . ?
C56 C57 1.396(11) . ?
C56 C60 1.461(12) . ?
C57 H57 0.9500 . ?
C57 C58 1.333(12) . ?
C58 H58 0.9500 . ?
C58 C59 1.384(12) . ?
C59 H59 0.9500 . ?
C60 C61 1.402(12) . ?
C60 C64 1.382(11) . ?
C61 H61 0.9500 . ?
C62 H62 0.9500 . ?
C62 C63 1.345(13) . ?
C63 H63 0.9500 . ?
C63 C64 1.355(13) . ?
C64 H64 0.9500 . ?
Na1 F5 2.553(5) 2_565 ?
Na1 F5 2.553(5) . ?
Na1 F6 2.326(5) 2_565 ?
Na1 F6 2.326(6) . ?
Na1 F9A 2.307(11) 2_565 ?
Na1 F9A 2.307(11) . ?
Na1 F9B 2.323(12) . ?
Na1 F9B 2.323(12) 2_565 ?
Na1 F10A 2.560(13) . ?
Na1 F10A 2.560(13) 2_565 ?
Na1 F10B 2.836(15) 2_565 ?
Na1 F10B 2.836(15) . ?
F5 B3 1.342(11) . ?
F6 B3 1.406(11) . ?
F7 B3 1.379(12) . ?
F8 B3 1.356(12) . ?
F9A B4 1.426(13) . ?
F9B B4 1.411(13) . ?
F10A B4 1.366(12) . ?
F10B B4 1.372(12) . ?
F11A B4 1.389(11) . ?
F11B B4 1.353(13) . ?
F12A B4 1.369(13) . ?
F12B B4 1.386(14) . ?
F1 B2 1.380(15) . ?
F2 B2 1.353(15) . ?
F3 B2 1.319(15) . ?
F4 B2 1.343(15) . ?
F13 B5 1.377(14) . ?
F14 B5 1.369(15) . ?
F15A B6 1.361(14) . ?
F15B B6 1.401(12) . ?
F16A B6 1.430(15) . ?
F16B B6 1.407(12) . ?
C65 C66 1.430(16) . ?
C65 C70 1.408(15) . ?
C65 B1 1.617(19) . ?
C66 H66 0.9500 . ?
C66 C67 1.415(15) . ?
C67 H67 0.9500 . ?
C67 C68 1.319(15) . ?
C68 H68 0.9500 . ?
C68 C69 1.337(15) . ?
C69 H69 0.9500 . ?
C69 C70 1.390(15) . ?
C70 H70 0.9500 . ?
C71 C72 1.405(16) . ?
C71 C76 1.419(17) . ?
C71 B1 1.667(19) . ?
C72 H72 0.9500 . ?
C72 C73 1.379(16) . ?
C73 H73 0.9500 . ?
C73 C74 1.243(17) . ?
C74 H74 0.9500 . ?
C74 C75 1.468(18) . ?
C75 H75 0.9500 . ?
C75 C76 1.344(16) . ?
C76 H76 0.9500 . ?
C77 C78 1.394(17) . ?
C77 C82 1.367(18) . ?
C77 B1 1.608(19) . ?
C78 H78 0.9500 . ?
C78 C79 1.384(17) . ?
C79 H79 0.9500 . ?
C79 C80 1.452(18) . ?
C80 H80 0.9500 . ?
C80 C81 1.394(19) . ?
C81 H81 0.9500 . ?
C81 C82 1.360(18) . ?
C82 H82 0.9500 . ?
C83 C84 1.329(16) . ?
C83 C88 1.399(17) . ?
C83 B1 1.684(19) . ?
C84 H84 0.9500 . ?
C84 C85 1.415(16) . ?
C85 H85 0.9500 . ?
C85 C86 1.359(17) . ?
C86 H86 0.9500 . ?
C86 C87 1.326(17) . ?
C87 H87 0.9500 . ?
C87 C88 1.374(17) . ?
C88 H88 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pd1 N2 87.4(3) . . ?
N1 Pd1 N3 176.3(3) . . ?
N1 Pd1 N6 89.5(3) . 2_565 ?
N2 Pd1 N3 93.4(3) . . ?
N2 Pd1 N6 176.8(3) . 2_565 ?
N6 Pd1 N3 89.7(3) 2_565 . ?
N5 Pd2 N4 176.5(3) . . ?
N5 Pd2 N7 86.8(3) . 2_565 ?
N5 Pd2 N8 90.9(3) . 2_565 ?
N7 Pd2 N4 91.8(3) 2_565 . ?
N7 Pd2 N8 177.6(3) 2_565 2_565 ?
N8 Pd2 N4 90.5(3) 2_565 . ?
C1 N1 Pd1 124.9(6) . . ?
C1 N1 C5 117.8(7) . . ?
C5 N1 Pd1 117.3(5) . . ?
C17 N2 Pd1 122.2(5) . . ?
C17 N2 C21 118.7(7) . . ?
C21 N2 Pd1 118.4(5) . . ?
C33 N3 Pd1 118.6(6) . . ?
C33 N3 C37 119.9(8) . . ?
C37 N3 Pd1 121.5(7) . . ?
C29 N4 Pd2 119.8(5) . . ?
C29 N4 C30 120.0(7) . . ?
C30 N4 Pd2 120.2(6) . . ?
C49 N5 Pd2 116.0(5) . . ?
C49 N5 C53 117.7(7) . . ?
C53 N5 Pd2 126.2(5) . . ?
C13 N6 Pd1 119.4(5) . 2_565 ?
C13 N6 C14 120.0(8) . . ?
C14 N6 Pd1 120.7(6) . 2_565 ?
C46 N7 Pd2 122.5(6) . 2_565 ?
C47 N7 Pd2 119.6(6) . 2_565 ?
C47 N7 C46 117.1(8) . . ?
C61 N8 Pd2 121.2(5) . 2_565 ?
C61 N8 C62 117.3(8) . . ?
C62 N8 Pd2 121.4(6) . 2_565 ?
N1 C1 H1 118.8 . . ?
N1 C1 C2 122.3(8) . . ?
C2 C1 H1 118.8 . . ?
C1 C2 H2 119.5 . . ?
C1 C2 C3 120.9(8) . . ?
C3 C2 H2 119.5 . . ?
C2 C3 C4 116.5(8) . . ?
C2 C3 C6 123.0(8) . . ?
C4 C3 C6 120.5(8) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 C3 119.6(8) . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 122.8(8) . . ?
N1 C5 H5 118.6 . . ?
C4 C5 H5 118.6 . . ?
C7 C6 C3 119.9(8) . . ?
C7 C6 C11 118.5(9) . . ?
C11 C6 C3 121.6(8) . . ?
C6 C7 H7 119.0 . . ?
C6 C7 C8 122.0(8) . . ?
C8 C7 H7 119.0 . . ?
C7 C8 C12 120.4(8) . . ?
C9 C8 C7 118.1(8) . . ?
C9 C8 C12 121.5(8) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.8(10) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.0 . . ?
C11 C10 C9 122.0(9) . . ?
C11 C10 H10 119.0 . . ?
C6 C11 H11 120.2 . . ?
C10 C11 C6 119.6(9) . . ?
C10 C11 H11 120.2 . . ?
C13 C12 C8 119.2(7) . . ?
C16 C12 C8 123.7(8) . . ?
C16 C12 C13 117.1(8) . . ?
N6 C13 C12 121.6(8) . . ?
N6 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
N6 C14 H14 119.2 . . ?
N6 C14 C15 121.5(9) . . ?
C15 C14 H14 119.2 . . ?
C14 C15 H15 120.5 . . ?
C14 C15 C16 119.1(8) . . ?
C16 C15 H15 120.5 . . ?
C12 C16 H16 119.7 . . ?
C15 C16 C12 120.7(9) . . ?
C15 C16 H16 119.7 . . ?
N2 C17 H17 119.0 . . ?
N2 C17 C18 121.9(7) . . ?
C18 C17 H17 119.0 . . ?
C17 C18 H18 119.8 . . ?
C19 C18 C17 120.4(7) . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C20 115.1(8) . . ?
C18 C19 C22 123.5(7) . . ?
C20 C19 C22 121.3(7) . . ?
C19 C20 H20 118.8 . . ?
C21 C20 C19 122.5(7) . . ?
C21 C20 H20 118.8 . . ?
N2 C21 C20 121.4(8) . . ?
N2 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C23 C22 C19 121.1(6) . . ?
C27 C22 C19 120.8(7) . . ?
C27 C22 C23 117.9(8) . . ?
C22 C23 H23 118.9 . . ?
C24 C23 C22 122.3(6) . . ?
C24 C23 H23 118.9 . . ?
C23 C24 C25 117.5(8) . . ?
C23 C24 C28 123.1(7) . . ?
C25 C24 C28 119.4(8) . . ?
C24 C25 H25 119.3 . . ?
C26 C25 C24 121.5(8) . . ?
C26 C25 H25 119.3 . . ?
C25 C26 H26 120.3 . . ?
C27 C26 C25 119.4(7) . . ?
C27 C26 H26 120.3 . . ?
C22 C27 H27 119.3 . . ?
C26 C27 C22 121.3(8) . . ?
C26 C27 H27 119.3 . . ?
C29 C28 C24 120.7(7) . . ?
C32 C28 C24 124.0(8) . . ?
C32 C28 C29 115.2(8) . . ?
N4 C29 C28 123.1(7) . . ?
N4 C29 H29 118.4 . . ?
C28 C29 H29 118.4 . . ?
N4 C30 H30 120.0 . . ?
N4 C30 C31 120.1(9) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.4 . . ?
C30 C31 C32 119.2(9) . . ?
C32 C31 H31 120.4 . . ?
C28 C32 C31 122.2(8) . . ?
C28 C32 H32 118.9 . . ?
C31 C32 H32 118.9 . . ?
N3 C33 H33 118.2 . . ?
N3 C33 C34 123.7(8) . . ?
C34 C33 H33 118.2 . . ?
C33 C34 C35 116.6(10) . . ?
C33 C34 C38 121.6(9) . . ?
C35 C34 C38 121.7(9) . . ?
C34 C35 H35 121.3 . . ?
C34 C35 C36 117.4(10) . . ?
C36 C35 H35 121.3 . . ?
C35 C36 H36 119.1 . . ?
C37 C36 C35 121.8(11) . . ?
C37 C36 H36 119.1 . . ?
N3 C37 H37 119.7 . . ?
C36 C37 N3 120.5(11) . . ?
C36 C37 H37 119.7 . . ?
C39 C38 C34 120.1(9) . . ?
C43 C38 C34 120.7(9) . . ?
C43 C38 C39 119.1(10) . . ?
C38 C39 H39 119.6 . . ?
C38 C39 C40 120.8(10) . . ?
C40 C39 H39 119.6 . . ?
C39 C40 H40 120.8 . . ?
C41 C40 C39 118.5(10) . . ?
C41 C40 H40 120.8 . . ?
C40 C41 H41 119.5 . . ?
C40 C41 C42 120.9(10) . . ?
C42 C41 H41 119.5 . . ?
C41 C42 C44 119.6(9) . . ?
C43 C42 C41 118.2(9) . . ?
C43 C42 C44 122.1(8) . . ?
C38 C43 C42 122.2(9) . . ?
C38 C43 H43 118.9 . . ?
C42 C43 H43 118.9 . . ?
C45 C44 C42 120.7(8) . . ?
C48 C44 C42 121.9(8) . . ?
C48 C44 C45 117.4(9) . . ?
C44 C45 H45 120.2 . . ?
C46 C45 C44 119.5(8) . . ?
C46 C45 H45 120.2 . . ?
N7 C46 C45 122.8(8) . . ?
N7 C46 H46 118.6 . . ?
C45 C46 H46 118.6 . . ?
N7 C47 H47 118.9 . . ?
N7 C47 C48 122.2(9) . . ?
C48 C47 H47 118.9 . . ?
C44 C48 H48 119.6 . . ?
C47 C48 C44 120.9(9) . . ?
C47 C48 H48 119.6 . . ?
N5 C49 H49 118.7 . . ?
N5 C49 C50 122.5(7) . . ?
C50 C49 H49 118.7 . . ?
C49 C50 H50 119.8 . . ?
C49 C50 C51 120.4(7) . . ?
C51 C50 H50 119.8 . . ?
C50 C51 C54 119.5(7) . . ?
C52 C51 C50 116.4(7) . . ?
C52 C51 C54 124.1(7) . . ?
C51 C52 H52 119.6 . . ?
C51 C52 C53 120.7(7) . . ?
C53 C52 H52 119.6 . . ?
N5 C53 C52 122.2(7) . . ?
N5 C53 H53 118.9 . . ?
C52 C53 H53 118.9 . . ?
C55 C54 C51 119.9(7) . . ?
C55 C54 C59 118.3(7) . . ?
C59 C54 C51 121.9(8) . . ?
C54 C55 H55 118.4 . . ?
C54 C55 C56 123.3(7) . . ?
C56 C55 H55 118.4 . . ?
C55 C56 C60 120.2(7) . . ?
C57 C56 C55 115.9(8) . . ?
C57 C56 C60 123.9(7) . . ?
C56 C57 H57 119.7 . . ?
C58 C57 C56 120.5(8) . . ?
C58 C57 H57 119.7 . . ?
C57 C58 H58 118.2 . . ?
C57 C58 C59 123.7(8) . . ?
C59 C58 H58 118.2 . . ?
C54 C59 H59 120.8 . . ?
C58 C59 C54 118.3(8) . . ?
C58 C59 H59 120.8 . . ?
C61 C60 C56 120.7(7) . . ?
C64 C60 C56 122.9(8) . . ?
C64 C60 C61 116.4(8) . . ?
N8 C61 C60 123.7(7) . . ?
N8 C61 H61 118.1 . . ?
C60 C61 H61 118.1 . . ?
N8 C62 H62 118.8 . . ?
C63 C62 N8 122.4(9) . . ?
C63 C62 H62 118.8 . . ?
C62 C63 H63 119.9 . . ?
C62 C63 C64 120.3(8) . . ?
C64 C63 H63 119.9 . . ?
C60 C64 H64 120.0 . . ?
C63 C64 C60 120.0(8) . . ?
C63 C64 H64 120.0 . . ?
F5 Na1 F5 140.8(3) 2_565 . ?
F5 Na1 F10A 102.4(3) . 2_565 ?
F5 Na1 F10A 85.7(3) 2_565 2_565 ?
F5 Na1 F10A 85.7(3) . . ?
F5 Na1 F10A 102.4(3) 2_565 . ?
F5 Na1 F10B 91.9(3) 2_565 . ?
F5 Na1 F10B 101.5(3) . . ?
F5 Na1 F10B 91.9(3) . 2_565 ?
F5 Na1 F10B 101.5(3) 2_565 2_565 ?
F6 Na1 F5 53.48(16) . . ?
F6 Na1 F5 53.48(16) 2_565 2_565 ?
F6 Na1 F5 95.9(2) . 2_565 ?
F6 Na1 F5 95.9(2) 2_565 . ?
F6 Na1 F6 85.7(3) . 2_565 ?
F6 Na1 F10A 130.3(3) 2_565 2_565 ?
F6 Na1 F10A 130.3(3) . . ?
F6 Na1 F10A 70.0(3) 2_565 . ?
F6 Na1 F10A 70.0(3) . 2_565 ?
F6 Na1 F10B 144.9(3) . . ?
F6 Na1 F10B 71.8(3) 2_565 . ?
F6 Na1 F10B 144.9(3) 2_565 2_565 ?
F6 Na1 F10B 71.8(3) . 2_565 ?
F9A Na1 F5 119.8(3) . 2_565 ?
F9A Na1 F5 119.8(3) 2_565 . ?
F9A Na1 F5 94.9(3) . . ?
F9A Na1 F5 94.9(3) 2_565 2_565 ?
F9A Na1 F6 117.6(3) 2_565 . ?
F9A Na1 F6 144.1(3) 2_565 2_565 ?
F9A Na1 F6 117.6(3) . 2_565 ?
F9A Na1 F6 144.1(3) . . ?
F9A Na1 F9A 59.6(6) . 2_565 ?
F9A Na1 F9B 78.4(5) . 2_565 ?
F9A Na1 F9B 25.0(3) 2_565 2_565 ?
F9A Na1 F10A 49.8(4) . . ?
F9A Na1 F10A 49.8(4) 2_565 2_565 ?
F9A Na1 F10A 106.5(4) 2_565 . ?
F9A Na1 F10A 106.5(4) . 2_565 ?
F9A Na1 F10B 45.8(3) 2_565 2_565 ?
F9A Na1 F10B 95.6(4) . 2_565 ?
F9B Na1 F5 139.7(3) 2_565 . ?
F9B Na1 F5 70.5(3) . . ?
F9B Na1 F6 122.7(3) . . ?
F9B Na1 F6 113.4(3) 2_565 . ?
F9B Na1 F9B 100.6(7) 2_565 . ?
F9B Na1 F10B 101.5(4) 2_565 . ?
F9B Na1 F10B 50.2(4) . . ?
F10A Na1 F10A 156.0(5) . 2_565 ?
F10A Na1 F10B 144.8(4) . 2_565 ?
F10A Na1 F10B 16.1(3) 2_565 2_565 ?
F10B Na1 F10B 139.6(5) 2_565 . ?
B3 F5 Na1 95.6(5) . . ?
B3 F6 Na1 104.2(5) . . ?
B4 F9A Na1 112.2(7) . . ?
B4 F9B Na1 112.0(7) . . ?
B4 F10A Na1 101.7(8) . . ?
B4 F10B Na1 89.4(8) . . ?
F5 B3 Na1 57.9(4) . . ?
F5 B3 F6 106.6(7) . . ?
F5 B3 F7 113.9(9) . . ?
F5 B3 F8 112.8(8) . . ?
F6 B3 Na1 48.8(4) . . ?
F7 B3 Na1 123.0(6) . . ?
F7 B3 F6 106.6(8) . . ?
F8 B3 Na1 126.8(7) . . ?
F8 B3 F6 107.9(9) . . ?
F8 B3 F7 108.8(8) . . ?
F9A B4 Na1 42.9(5) . . ?
F9B B4 Na1 43.3(6) . . ?
F10A B4 Na1 53.0(7) . . ?
F10A B4 F9A 95.2(9) . . ?
F10A B4 F11A 110.2(9) . . ?
F10B B4 Na1 64.7(7) . . ?
F10B B4 F9B 107.1(10) . . ?
F10B B4 F12B 115.0(10) . . ?
F11A B4 Na1 110.9(7) . . ?
F11A B4 F9A 106.4(9) . . ?
F11B B4 Na1 131.0(9) . . ?
F11B B4 F9B 105.5(12) . . ?
F11B B4 F10B 114.6(12) . . ?
F11B B4 F12B 112.6(11) . . ?
F12A B4 Na1 126.7(9) . . ?
F12A B4 F9A 93.8(10) . . ?
F12A B4 F10A 133.4(11) . . ?
F12A B4 F11A 110.7(10) . . ?
F12B B4 Na1 110.1(9) . . ?
F12B B4 F9B 100.3(10) . . ?
F2 B2 F1 109.7(14) . . ?
F3 B2 F1 109.7(13) . . ?
F3 B2 F2 106.9(13) . . ?
F3 B2 F4 119.3(16) . . ?
F4 B2 F1 106.0(13) . . ?
F4 B2 F2 105.1(13) . . ?
F13 B5 F13 117(2) . 3_656 ?
F14 B5 F13 100.5(7) . 3_656 ?
F14 B5 F13 117.5(9) 3_656 3_656 ?
F14 B5 F13 117.5(9) . . ?
F14 B5 F13 100.5(7) 3_656 . ?
F14 B5 F14 103.5(17) . 3_656 ?
F15A B6 F15A 124(2) 3_656 . ?
F15A B6 F15B 113.4(12) . 3_656 ?
F15A B6 F15B 22.9(8) 3_656 3_656 ?
F15A B6 F16A 109.8(9) 3_656 3_656 ?
F15A B6 F16A 109.8(9) . . ?
F15A B6 F16A 106.6(10) 3_656 . ?
F15A B6 F16A 106.6(10) . 3_656 ?
F15A B6 F16B 123.2(11) . 3_656 ?
F15A B6 F16B 88.3(10) 3_656 3_656 ?
F15B B6 F16B 105.5(10) 3_656 . ?
F15B B6 F16B 105.5(10) . 3_656 ?
F15B B6 F16B 109.8(9) 3_656 3_656 ?
F15B B6 F16B 109.8(9) . . ?
F16A B6 F16A 97.3(18) . 3_656 ?
F16B B6 F16B 113.6(19) . 3_656 ?
C66 C65 B1 127.7(11) . . ?
C70 C65 C66 110.4(11) . . ?
C70 C65 B1 121.5(11) . . ?
C65 C66 H66 117.5 . . ?
C67 C66 C65 124.9(11) . . ?
C67 C66 H66 117.5 . . ?
C66 C67 H67 120.9 . . ?
C68 C67 C66 118.2(12) . . ?
C68 C67 H67 120.9 . . ?
C67 C68 H68 119.1 . . ?
C67 C68 C69 121.9(12) . . ?
C69 C68 H68 119.1 . . ?
C68 C69 H69 119.9 . . ?
C68 C69 C70 120.3(11) . . ?
C70 C69 H69 119.9 . . ?
C65 C70 H70 117.9 . . ?
C69 C70 C65 124.3(11) . . ?
C69 C70 H70 117.9 . . ?
C72 C71 C76 112.9(12) . . ?
C72 C71 B1 123.2(11) . . ?
C76 C71 B1 123.4(11) . . ?
C71 C72 H72 119.5 . . ?
C73 C72 C71 121.0(13) . . ?
C73 C72 H72 119.5 . . ?
C72 C73 H73 116.2 . . ?
C74 C73 C72 127.5(15) . . ?
C74 C73 H73 116.2 . . ?
C73 C74 H74 122.7 . . ?
C73 C74 C75 114.7(13) . . ?
C75 C74 H74 122.7 . . ?
C74 C75 H75 119.7 . . ?
C76 C75 C74 120.7(13) . . ?
C76 C75 H75 119.7 . . ?
C71 C76 H76 118.4 . . ?
C75 C76 C71 123.1(13) . . ?
C75 C76 H76 118.4 . . ?
C78 C77 B1 119.8(12) . . ?
C82 C77 C78 114.9(13) . . ?
C82 C77 B1 125.3(12) . . ?
C77 C78 H78 118.1 . . ?
C79 C78 C77 123.8(13) . . ?
C79 C78 H78 118.1 . . ?
C78 C79 H79 120.1 . . ?
C78 C79 C80 119.8(13) . . ?
C80 C79 H79 120.1 . . ?
C79 C80 H80 122.9 . . ?
C81 C80 C79 114.2(13) . . ?
C81 C80 H80 122.9 . . ?
C80 C81 H81 118.5 . . ?
C82 C81 C80 123.1(15) . . ?
C82 C81 H81 118.5 . . ?
C77 C82 C81 123.8(14) . . ?
C77 C82 H82 118.1 . . ?
C81 C82 H82 118.1 . . ?
C84 C83 C88 118.1(12) . . ?
C84 C83 B1 123.7(12) . . ?
C88 C83 B1 117.8(11) . . ?
C83 C84 H84 120.5 . . ?
C83 C84 C85 118.9(13) . . ?
C85 C84 H84 120.5 . . ?
C84 C85 H85 119.3 . . ?
C86 C85 C84 121.5(13) . . ?
C86 C85 H85 119.3 . . ?
C85 C86 H86 120.0 . . ?
C87 C86 C85 120.0(13) . . ?
C87 C86 H86 120.0 . . ?
C86 C87 H87 120.5 . . ?
C86 C87 C88 119.1(14) . . ?
C88 C87 H87 120.5 . . ?
C83 C88 H88 118.8 . . ?
C87 C88 C83 122.4(13) . . ?
C87 C88 H88 118.8 . . ?
C65 B1 C71 112.4(11) . . ?
C65 B1 C83 112.2(11) . . ?
C71 B1 C83 103.2(10) . . ?
C77 B1 C65 105.9(11) . . ?
C77 B1 C71 110.7(11) . . ?
C77 B1 C83 112.7(11) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 N1 C1 C2 179.4(7) . . . . ?
Pd1 N1 C5 C4 179.1(7) . . . . ?
Pd1 N2 C17 C18 167.9(6) . . . . ?
Pd1 N2 C21 C20 -169.8(7) . . . . ?
Pd1 N3 C33 C34 -176.1(8) . . . . ?
Pd1 N3 C37 C36 177.7(10) . . . . ?
Pd1 N6 C13 C12 -177.1(6) 2_565 . . . ?
Pd1 N6 C14 C15 -179.7(7) 2_565 . . . ?
Pd2 N4 C29 C28 -178.8(6) . . . . ?
Pd2 N4 C30 C31 -179.6(8) . . . . ?
Pd2 N5 C49 C50 178.5(7) . . . . ?
Pd2 N5 C53 C52 -176.9(7) . . . . ?
Pd2 N7 C46 C45 -173.7(7) 2_565 . . . ?
Pd2 N7 C47 C48 172.1(8) 2_565 . . . ?
Pd2 N8 C61 C60 176.0(5) 2_565 . . . ?
Pd2 N8 C62 C63 -177.7(6) 2_565 . . . ?
N1 C1 C2 C3 1.1(14) . . . . ?
N2 C17 C18 C19 2.3(13) . . . . ?
N3 C33 C34 C35 -2.2(16) . . . . ?
N3 C33 C34 C38 -178.6(10) . . . . ?
N4 C30 C31 C32 -3.1(16) . . . . ?
N5 C49 C50 C51 -1.2(14) . . . . ?
N6 C14 C15 C16 -2.1(14) . . . . ?
N7 C47 C48 C44 0.9(16) . . . . ?
N8 C62 C63 C64 1.8(12) . . . . ?
C1 N1 C5 C4 -2.2(13) . . . . ?
C1 C2 C3 C4 -1.7(14) . . . . ?
C1 C2 C3 C6 179.1(9) . . . . ?
C2 C3 C4 C5 0.4(13) . . . . ?
C2 C3 C6 C7 -152.6(9) . . . . ?
C2 C3 C6 C11 30.0(14) . . . . ?
C3 C4 C5 N1 1.6(14) . . . . ?
C3 C6 C7 C8 -179.5(8) . . . . ?
C3 C6 C11 C10 178.0(9) . . . . ?
C4 C3 C6 C7 28.1(13) . . . . ?
C4 C3 C6 C11 -149.2(9) . . . . ?
C5 N1 C1 C2 0.9(13) . . . . ?
C6 C3 C4 C5 179.7(8) . . . . ?
C6 C7 C8 C9 2.6(14) . . . . ?
C6 C7 C8 C12 -176.8(8) . . . . ?
C7 C6 C11 C10 0.6(15) . . . . ?
C7 C8 C9 C10 -1.7(15) . . . . ?
C7 C8 C12 C13 -32.3(13) . . . . ?
C7 C8 C12 C16 146.1(9) . . . . ?
C8 C9 C10 C11 0.4(17) . . . . ?
C8 C12 C13 N6 174.3(8) . . . . ?
C8 C12 C16 C15 -176.2(9) . . . . ?
C9 C8 C12 C13 148.2(9) . . . . ?
C9 C8 C12 C16 -33.4(14) . . . . ?
C9 C10 C11 C6 0.2(17) . . . . ?
C11 C6 C7 C8 -2.0(14) . . . . ?
C12 C8 C9 C10 177.7(9) . . . . ?
C13 N6 C14 C15 0.3(13) . . . . ?
C13 C12 C16 C15 2.3(13) . . . . ?
C14 N6 C13 C12 2.9(13) . . . . ?
C14 C15 C16 C12 0.7(15) . . . . ?
C16 C12 C13 N6 -4.2(13) . . . . ?
C17 N2 C21 C20 0.3(14) . . . . ?
C17 C18 C19 C20 -1.2(12) . . . . ?
C17 C18 C19 C22 -177.0(8) . . . . ?
C18 C19 C20 C21 -0.3(14) . . . . ?
C18 C19 C22 C23 29.9(12) . . . . ?
C18 C19 C22 C27 -154.5(8) . . . . ?
C19 C20 C21 N2 0.8(15) . . . . ?
C19 C22 C23 C24 174.9(7) . . . . ?
C19 C22 C27 C26 -174.3(8) . . . . ?
C20 C19 C22 C23 -145.7(8) . . . . ?
C20 C19 C22 C27 29.9(13) . . . . ?
C21 N2 C17 C18 -1.8(12) . . . . ?
C22 C19 C20 C21 175.6(9) . . . . ?
C22 C23 C24 C25 0.2(12) . . . . ?
C22 C23 C24 C28 -178.1(8) . . . . ?
C23 C22 C27 C26 1.5(13) . . . . ?
C23 C24 C25 C26 -0.3(13) . . . . ?
C23 C24 C28 C29 -35.5(13) . . . . ?
C23 C24 C28 C32 144.8(9) . . . . ?
C24 C25 C26 C27 0.9(13) . . . . ?
C24 C28 C29 N4 -179.8(8) . . . . ?
C24 C28 C32 C31 177.2(9) . . . . ?
C25 C24 C28 C29 146.2(8) . . . . ?
C25 C24 C28 C32 -33.5(13) . . . . ?
C25 C26 C27 C22 -1.5(13) . . . . ?
C27 C22 C23 C24 -0.8(12) . . . . ?
C28 C24 C25 C26 178.1(8) . . . . ?
C29 N4 C30 C31 0.6(14) . . . . ?
C29 C28 C32 C31 -2.5(15) . . . . ?
C30 N4 C29 C28 1.0(13) . . . . ?
C30 C31 C32 C28 4.2(17) . . . . ?
C32 C28 C29 N4 -0.1(13) . . . . ?
C33 N3 C37 C36 -0.1(18) . . . . ?
C33 C34 C35 C36 1.2(17) . . . . ?
C33 C34 C38 C39 -141.1(11) . . . . ?
C33 C34 C38 C43 37.3(16) . . . . ?
C34 C35 C36 C37 0(2) . . . . ?
C34 C38 C39 C40 178.8(10) . . . . ?
C34 C38 C43 C42 178.1(9) . . . . ?
C35 C34 C38 C39 42.7(16) . . . . ?
C35 C34 C38 C43 -138.9(12) . . . . ?
C35 C36 C37 N3 -1(2) . . . . ?
C37 N3 C33 C34 1.7(16) . . . . ?
C38 C34 C35 C36 177.5(11) . . . . ?
C38 C39 C40 C41 3.0(17) . . . . ?
C39 C38 C43 C42 -3.5(16) . . . . ?
C39 C40 C41 C42 -3.4(17) . . . . ?
C40 C41 C42 C43 0.5(16) . . . . ?
C40 C41 C42 C44 178.8(9) . . . . ?
C41 C42 C43 C38 3.1(15) . . . . ?
C41 C42 C44 C45 140.1(10) . . . . ?
C41 C42 C44 C48 -41.4(14) . . . . ?
C42 C44 C45 C46 178.3(8) . . . . ?
C42 C44 C48 C47 179.9(9) . . . . ?
C43 C38 C39 C40 0.4(16) . . . . ?
C43 C42 C44 C45 -41.6(14) . . . . ?
C43 C42 C44 C48 136.9(10) . . . . ?
C44 C42 C43 C38 -175.2(9) . . . . ?
C44 C45 C46 N7 2.9(14) . . . . ?
C45 C44 C48 C47 -1.5(15) . . . . ?
C46 N7 C47 C48 1.6(14) . . . . ?
C47 N7 C46 C45 -3.5(13) . . . . ?
C48 C44 C45 C46 -0.3(13) . . . . ?
C49 N5 C53 C52 -1.5(13) . . . . ?
C49 C50 C51 C52 -1.4(13) . . . . ?
C49 C50 C51 C54 178.1(8) . . . . ?
C50 C51 C52 C53 2.4(13) . . . . ?
C50 C51 C54 C55 -30.2(12) . . . . ?
C50 C51 C54 C59 150.6(9) . . . . ?
C51 C52 C53 N5 -1.0(14) . . . . ?
C51 C54 C55 C56 -178.7(7) . . . . ?
C51 C54 C59 C58 179.1(8) . . . . ?
C52 C51 C54 C55 149.3(9) . . . . ?
C52 C51 C54 C59 -30.0(13) . . . . ?
C53 N5 C49 C50 2.6(13) . . . . ?
C54 C51 C52 C53 -177.1(8) . . . . ?
C54 C55 C56 C57 -0.4(12) . . . . ?
C54 C55 C56 C60 179.2(7) . . . . ?
C55 C54 C59 C58 -0.1(13) . . . . ?
C55 C56 C57 C58 -0.3(12) . . . . ?
C55 C56 C60 C61 35.4(10) . . . . ?
C55 C56 C60 C64 -143.6(7) . . . . ?
C56 C57 C58 C59 0.8(15) . . . . ?
C56 C60 C61 N8 -177.6(6) . . . . ?
C56 C60 C64 C63 177.9(7) . . . . ?
C57 C56 C60 C61 -145.1(8) . . . . ?
C57 C56 C60 C64 35.9(11) . . . . ?
C57 C58 C59 C54 -0.5(15) . . . . ?
C59 C54 C55 C56 0.6(13) . . . . ?
C60 C56 C57 C58 -179.9(8) . . . . ?
C61 N8 C62 C63 -1.5(11) . . . . ?
C61 C60 C64 C63 -1.2(10) . . . . ?
C62 N8 C61 C60 -0.2(10) . . . . ?
C62 C63 C64 C60 -0.4(11) . . . . ?
C64 C60 C61 N8 1.5(10) . . . . ?
Na1 F5 B3 F6 2.0(8) . . . . ?
Na1 F5 B3 F7 -115.2(7) . . . . ?
Na1 F5 B3 F8 120.2(8) . . . . ?
Na1 F6 B3 F5 -2.3(9) . . . . ?
Na1 F6 B3 F7 119.7(6) . . . . ?
Na1 F6 B3 F8 -123.6(6) . . . . ?
Na1 F9A B4 F10A -9.6(9) . . . . ?
Na1 F9A B4 F11A 103.3(8) . . . . ?
Na1 F9A B4 F12A -143.9(8) . . . . ?
Na1 F9B B4 F10B 11.8(12) . . . . ?
Na1 F9B B4 F11B 134.3(9) . . . . ?
Na1 F9B B4 F12B -108.5(10) . . . . ?
Na1 F10A B4 F9A 8.2(8) . . . . ?
Na1 F10A B4 F11A -101.4(9) . . . . ?
Na1 F10A B4 F12A 108.5(15) . . . . ?
Na1 F10B B4 F9B -8.9(9) . . . . ?
Na1 F10B B4 F11B -125.6(11) . . . . ?
Na1 F10B B4 F12B 101.5(11) . . . . ?
C65 C66 C67 C68 -2.8(18) . . . . ?
C66 C65 C70 C69 -1.0(16) . . . . ?
C66 C65 B1 C71 -3.8(18) . . . . ?
C66 C65 B1 C77 117.2(13) . . . . ?
C66 C65 B1 C83 -119.6(13) . . . . ?
C66 C67 C68 C69 2.1(17) . . . . ?
C67 C68 C69 C70 -1.1(17) . . . . ?
C68 C69 C70 C65 0.6(17) . . . . ?
C70 C65 C66 C67 2.2(16) . . . . ?
C70 C65 B1 C71 -175.8(10) . . . . ?
C70 C65 B1 C77 -54.8(15) . . . . ?
C70 C65 B1 C83 68.4(14) . . . . ?
C71 C72 C73 C74 3(2) . . . . ?
C72 C71 C76 C75 -1.2(18) . . . . ?
C72 C71 B1 C65 -58.5(16) . . . . ?
C72 C71 B1 C77 -176.7(12) . . . . ?
C72 C71 B1 C83 62.5(15) . . . . ?
C72 C73 C74 C75 -3(2) . . . . ?
C73 C74 C75 C76 -0.1(19) . . . . ?
C74 C75 C76 C71 1.9(19) . . . . ?
C76 C71 C72 C73 -1.2(18) . . . . ?
C76 C71 B1 C65 130.4(12) . . . . ?
C76 C71 B1 C77 12.2(18) . . . . ?
C76 C71 B1 C83 -108.6(13) . . . . ?
C77 C78 C79 C80 2(2) . . . . ?
C78 C77 C82 C81 2(2) . . . . ?
C78 C77 B1 C65 -51.6(16) . . . . ?
C78 C77 B1 C71 70.5(17) . . . . ?
C78 C77 B1 C83 -174.5(12) . . . . ?
C78 C79 C80 C81 -5(2) . . . . ?
C79 C80 C81 C82 7(3) . . . . ?
C80 C81 C82 C77 -7(3) . . . . ?
C82 C77 C78 C79 0(2) . . . . ?
C82 C77 B1 C65 125.7(15) . . . . ?
C82 C77 B1 C71 -112.3(16) . . . . ?
C82 C77 B1 C83 3(2) . . . . ?
C83 C84 C85 C86 -3(2) . . . . ?
C84 C83 C88 C87 0(2) . . . . ?
C84 C83 B1 C65 -13.3(17) . . . . ?
C84 C83 B1 C71 -134.5(13) . . . . ?
C84 C83 B1 C77 106.1(15) . . . . ?
C84 C85 C86 C87 2(2) . . . . ?
C85 C86 C87 C88 -1(2) . . . . ?
C86 C87 C88 C83 0(2) . . . . ?
C88 C83 C84 C85 1.6(19) . . . . ?
C88 C83 B1 C65 173.9(11) . . . . ?
C88 C83 B1 C71 52.7(14) . . . . ?
C88 C83 B1 C77 -66.8(15) . . . . ?
B1 C65 C66 C67 -170.6(11) . . . . ?
B1 C65 C70 C69 172.2(11) . . . . ?
B1 C71 C72 C73 -173.1(12) . . . . ?
B1 C71 C76 C75 170.7(12) . . . . ?
B1 C77 C78 C79 177.3(14) . . . . ?
B1 C77 C82 C81 -174.9(15) . . . . ?
B1 C83 C84 C85 -171.3(12) . . . . ?
B1 C83 C88 C87 173.0(12) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.195 0.250 0.750 2598.5 492.2 ?
2 -0.008 0.103 0.089 16.0 0.0 ?
3 0.008 0.103 0.411 16.0 0.0 ?
4 -0.067 0.250 0.250 2598.5 495.2 ?
5 0.008 0.397 0.089 16.0 0.0 ?
6 -0.008 0.397 0.411 16.0 0.0 ?
7 -0.038 0.750 0.250 2598.5 495.2 ?
8 0.008 0.603 0.589 16.0 0.0 ?
9 -0.008 0.603 0.911 16.0 0.0 ?
10 -0.778 0.750 0.750 2598.5 492.2 ?
11 -0.008 0.897 0.589 16.0 0.0 ?
12 0.008 0.897 0.911 16.0 0.0 ?
13 0.250 0.000 0.198 135.8 37.6 ?
14 0.250 0.500 0.302 135.8 38.3 ?
15 0.250 0.500 0.802 135.8 40.0 ?
16 0.250 0.000 0.698 135.8 39.3 ?
17 0.492 0.103 0.911 16.0 0.0 ?
18 0.492 0.397 0.589 16.0 0.0 ?
19 0.492 0.603 0.089 16.0 0.0 ?
20 0.492 0.897 0.411 16.0 0.0 ?
21 0.508 0.103 0.589 16.0 0.0 ?
22 0.508 0.397 0.911 16.0 0.0 ?
23 0.508 0.603 0.411 16.0 0.0 ?
24 0.508 0.897 0.089 16.0 0.0 ?
25 0.750 0.000 0.802 135.8 40.0 ?
26 0.750 0.500 0.698 135.8 39.3 ?
27 0.750 0.500 0.198 135.8 37.6 ?
28 0.750 0.000 0.302 135.8 38.3 ?

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_date_sample_data_collection 2021-04-15
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
- B-factor correction
;
_oxdiff_exptl_absorpt_empirical_full_max 2.263
_oxdiff_exptl_absorpt_empirical_full_min 0.507
