#------------------------------------------------------------------------------
#$Date: 2020-03-04 02:28:09 +0200 (Wed, 04 Mar 2020) $
#$Revision: 248680 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/80/4038006.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4038006
loop_
_publ_author_name
'Duong, Adam'
'Levesque, Alexandre'
'Homand, Clara'
'Maris, Thierry'
'Wuest, James D.'
_publ_section_title
;
 Controlling Molecular Organization by Using Phenyl Embraces of Multiple
 Trityl Groups.
;
_journal_name_full               'The Journal of organic chemistry'
_journal_paper_doi               10.1021/acs.joc.9b02974
_journal_year                    2020
_chemical_formula_moiety         'C104 H76 N4 Pd, 2(B F4), 2(C6 H14)'
_chemical_formula_sum            'C116 H104 B2 F8 N4 Pd'
_chemical_formula_weight         1834.05
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2015-11-24
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_cell_angle_alpha                106.603(4)
_cell_angle_beta                 96.033(4)
_cell_angle_gamma                100.512(4)
_cell_formula_units_Z            2
_cell_length_a                   9.1474(11)
_cell_length_b                   21.215(2)
_cell_length_c                   26.637(3)
_cell_measurement_reflns_used    3319
_cell_measurement_temperature    150
_cell_measurement_theta_max      43.123
_cell_measurement_theta_min      2.229
_cell_volume                     4802.3(9)
_computing_cell_refinement       'SAINT v7.46A (Bruker, 2008)'
_computing_data_collection       'APEX2 v2.1-0 (Bruker AXS, 2006a)'
_computing_data_reduction        'SAINT v7.46A (Bruker, 2008)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.712
_diffrn_measured_fraction_theta_max 0.712
_diffrn_measurement_device_type  'Bruker Microstar'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  'Helios optics'
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.084
_diffrn_reflns_av_unetI/netI     0.2822
_diffrn_reflns_Laue_measured_fraction_full 0.712
_diffrn_reflns_Laue_measured_fraction_max 0.712
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            74792
_diffrn_reflns_point_group_measured_fraction_full 0.712
_diffrn_reflns_point_group_measured_fraction_max 0.712
_diffrn_reflns_theta_full        67.511
_diffrn_reflns_theta_max         67.511
_diffrn_reflns_theta_min         1.755
_exptl_absorpt_coefficient_mu    2.101
_exptl_absorpt_correction_T_max  0.8059
_exptl_absorpt_correction_T_min  0.6521
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2007/4 (Bruker,2007/4) was used for absorption correction.
wR2(int) was 0.1109 before and 0.0843 after correction.
The Ratio of minimum to maximum transmission is 0.8092.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.910
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1148
_refine_ls_number_reflns         12317
_refine_ls_number_restraints     355
_refine_ls_restrained_S_all      0.897
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0676
_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)+(0.0089P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1343
_refine_ls_wR_factor_ref         0.1371
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3918
_reflns_number_total             12317
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo9b02974_si_005.cif
_cod_data_source_block           jw1336
_cod_original_cell_volume        4802.4(10)
_cod_database_code               4038006
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C200-C201 = C201-C202 = C202-C203 = C203-C204 = C204-C205
 1.53 with sigma of 0.001
 C200-C202 = C201-C203 = C202-C204 = C203-C205
 2.35 with sigma of 0.001
 C200-C205
 3.2 with sigma of 0.001
 C300-C301 = C301-C302 = C302-C303 = C303-C304 = C304-C305
 1.53 with sigma of 0.001
 C300-C302 = C301-C303 = C302-C304 = C303-C305
 2.35 with sigma of 0.001
 C210-C211 = C211-C212 = C212-C213 = C213-C214 = C214-C215
 1.53 with sigma of 0.001
 C210-C212 = C211-C213 = C212-C214 = C213-C215
 2.35 with sigma of 0.001
 C310-C311 = C311-C312 = C312-C313 = C313-C314 = C314-C315
 1.53 with sigma of 0.001
 C310-C312 = C311-C313 = C312-C314 = C313-C315
 2.35 with sigma of 0.001
3. Rigid bond restraints
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Others
 Fixed Sof: C200(0.5) H20A(0.5) H20B(0.5) H20C(0.5) C201(0.5) H20D(0.5)
 H20E(0.5) C202(0.5) H20F(0.5) H20G(0.5) C203(0.5) H20H(0.5) H20I(0.5)
 C204(0.5) H20J(0.5) H20K(0.5) C205(0.5) H20L(0.5) H20M(0.5) H20N(0.5)
 C300(0.5) H30A(0.5) H30B(0.5) H30C(0.5) C301(0.5) H30D(0.5) H30E(0.5)
 C302(0.5) H30F(0.5) H30G(0.5) C303(0.5) H30H(0.5) H30I(0.5) C304(0.5)
 H30J(0.5) H30K(0.5) C305(0.5) H30L(0.5) H30M(0.5) H30N(0.5) C210(0.5)
 H21A(0.5) H21B(0.5) H21C(0.5) C211(0.5) H21D(0.5) H21E(0.5) C212(0.5)
 H21F(0.5) H21G(0.5) C213(0.5) H21H(0.5) H21I(0.5) C214(0.5) H21J(0.5)
 H21K(0.5) C215(0.5) H21L(0.5) H21M(0.5) H21N(0.5) C310(0.5) H31A(0.5)
 H31B(0.5) H31C(0.5) C311(0.5) H31D(0.5) H31E(0.5) C312(0.5) H31F(0.5)
 H31G(0.5) C313(0.5) H31H(0.5) H31I(0.5) C314(0.5) H31J(0.5) H31K(0.5)
 C315(0.5) H31L(0.5) H31M(0.5) H31N(0.5)
 Fixed Uiso: C200(0.15) C201(0.15) C202(0.15) C203(0.15) C204(0.15) C205(0.15)
 C300(0.15) C301(0.15) C302(0.15) C303(0.15) C304(0.15) C305(0.15) C210(0.15)
 C211(0.15) C212(0.15) C213(0.15) C214(0.15) C215(0.15) C310(0.15) C311(0.15)
 C312(0.15) C313(0.15) C314(0.15) C315(0.15)
5.a Secondary CH2 refined with riding coordinates:
 C201(H20D,H20E), C202(H20F,H20G), C203(H20H,H20I), C204(H20J,H20K), C301(H30D,
 H30E), C302(H30F,H30G), C303(H30H,H30I), C304(H30J,H30K), C211(H21D,H21E),
 C212(H21F,H21G), C213(H21H,H21I), C214(H21J,H21K), C311(H31D,H31E), C312(H31F,
 H31G), C313(H31H,H31I), C314(H31J,H31K)
5.b Me refined with riding coordinates:
 C210(H21A,H21B,H21C), C215(H21L,H21M,H21N), C310(H31A,H31B,H31C), C315(H31L,
 H31M,H31N)
5.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C13(H13),
 C14(H14), C16(H16), C17(H17), C18(H18), C19(H19), C20(H20), C22(H22), C23(H23),
  C24(H24), C25(H25), C26(H26), C27(H27), C28(H28), C30(H30), C31(H31),
 C36(H36), C37(H37), C38(H38), C39(H39), C40(H40), C42(H42), C43(H43), C44(H44),
  C45(H45), C46(H46), C48(H48), C49(H49), C50(H50), C51(H51), C52(H52),
 C53(H53), C54(H54), C56(H56), C57(H57), C62(H62), C63(H63), C64(H64), C65(H65),
  C66(H66), C68(H68), C69(H69), C70(H70), C71(H71), C72(H72), C74(H74),
 C75(H75), C76(H76), C77(H77), C78(H78), C79(H79), C80(H80), C82(H82), C83(H83),
  C88(H88), C89(H89), C90(H90), C91(H91), C92(H92), C94(H94), C95(H95),
 C96(H96), C97(H97), C98(H98), C100(H100), C101(H101), C102(H102), C103(H103),
 C104(H104)
5.d Idealised Me refined as rotating group:
 C200(H20A,H20B,H20C), C205(H20L,H20M,H20N), C300(H30A,H30B,H30C), C305(H30L,
 H30M,H30N)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.30920(11) 0.83913(3) 0.70664(3) 0.0503(3) Uani 1 1 d . U . . .
N1 N 0.2254(10) 0.7706(3) 0.7388(3) 0.0495(17) Uani 1 1 d . U . . .
N2 N 0.4044(10) 0.9081(3) 0.6757(3) 0.0475(16) Uani 1 1 d . U . . .
N3 N 0.4145(9) 0.9004(3) 0.7786(3) 0.0429(17) Uani 1 1 d . U . . .
N4 N 0.2025(9) 0.7810(3) 0.6342(3) 0.0383(17) Uani 1 1 d . U . . .
C1 C 0.2957(12) 0.7194(4) 0.7403(3) 0.058(2) Uani 1 1 d . U . . .
H1 H 0.3871 0.7175 0.7265 0.069 Uiso 1 1 calc R . . . .
C2 C 0.2328(13) 0.6688(4) 0.7624(3) 0.058(2) Uani 1 1 d . U . . .
H2 H 0.2853 0.6345 0.7640 0.069 Uiso 1 1 calc R . . . .
C3 C 0.1011(13) 0.6681(4) 0.7812(4) 0.055(2) Uani 1 1 d . U . . .
C4 C 0.0359(12) 0.7199(4) 0.7787(3) 0.057(2) Uani 1 1 d . U . . .
H4 H -0.0538 0.7230 0.7934 0.068 Uiso 1 1 calc R . . . .
C5 C 0.0905(12) 0.7676(4) 0.7565(3) 0.053(2) Uani 1 1 d . U . . .
H5 H 0.0333 0.7998 0.7533 0.064 Uiso 1 1 calc R . . . .
C6 C 0.0445(13) 0.6203(5) 0.8053(4) 0.061(3) Uani 1 1 d . U . . .
C7 C -0.0031(14) 0.5801(5) 0.8253(4) 0.080(3) Uani 1 1 d . U . . .
C8 C -0.0810(14) 0.5288(5) 0.8521(4) 0.073(2) Uani 1 1 d . U . . .
C9 C -0.1184(14) 0.4602(5) 0.8104(4) 0.068(3) Uani 1 1 d . U . . .
C10 C -0.0443(17) 0.4464(5) 0.7687(5) 0.134(5) Uani 1 1 d . U . . .
H10 H 0.0287 0.4803 0.7627 0.161 Uiso 1 1 calc R . . . .
C11 C -0.080(2) 0.3793(6) 0.7344(6) 0.192(8) Uani 1 1 d . U . . .
H11 H -0.0297 0.3694 0.7047 0.231 Uiso 1 1 calc R . . . .
C12 C -0.180(2) 0.3285(6) 0.7405(6) 0.149(7) Uani 1 1 d . U . . .
H12 H -0.2003 0.2837 0.7168 0.178 Uiso 1 1 calc R . . . .
C13 C -0.247(2) 0.3454(7) 0.7814(6) 0.178(7) Uani 1 1 d . U . . .
H13 H -0.3168 0.3103 0.7874 0.213 Uiso 1 1 calc R . . . .
C14 C -0.2269(15) 0.4107(5) 0.8179(5) 0.124(5) Uani 1 1 d . U . . .
H14 H -0.2843 0.4200 0.8458 0.149 Uiso 1 1 calc R . . . .
C15 C 0.0396(14) 0.5384(5) 0.9017(4) 0.070(3) Uani 1 1 d . U . . .
C16 C 0.0811(15) 0.4832(5) 0.9080(5) 0.110(5) Uani 1 1 d . U . . .
H16 H 0.0413 0.4402 0.8824 0.132 Uiso 1 1 calc R . . . .
C17 C 0.1847(16) 0.4903(6) 0.9534(5) 0.128(5) Uani 1 1 d . U . . .
H17 H 0.2156 0.4520 0.9587 0.153 Uiso 1 1 calc R . . . .
C18 C 0.2433(14) 0.5560(6) 0.9916(4) 0.100(4) Uani 1 1 d . U . . .
H18 H 0.3167 0.5621 1.0216 0.120 Uiso 1 1 calc R . . . .
C19 C 0.1907(16) 0.6099(6) 0.9838(5) 0.122(5) Uani 1 1 d . U . . .
H19 H 0.2215 0.6533 1.0096 0.146 Uiso 1 1 calc R . . . .
C20 C 0.0949(14) 0.5997(5) 0.9389(4) 0.083(4) Uani 1 1 d . U . . .
H20 H 0.0640 0.6377 0.9328 0.100 Uiso 1 1 calc R . . . .
C21 C -0.2299(16) 0.5509(5) 0.8653(5) 0.079(3) Uani 1 1 d . U . . .
C22 C -0.2687(14) 0.5438(5) 0.9128(5) 0.095(3) Uani 1 1 d . U . . .
H22 H -0.2028 0.5299 0.9354 0.114 Uiso 1 1 calc R . . . .
C23 C -0.4040(16) 0.5571(6) 0.9270(6) 0.115(4) Uani 1 1 d . U . . .
H23 H -0.4335 0.5518 0.9590 0.138 Uiso 1 1 calc R . . . .
C24 C -0.4976(18) 0.5789(6) 0.8921(6) 0.116(4) Uani 1 1 d . U . . .
H24 H -0.5939 0.5863 0.8990 0.139 Uiso 1 1 calc R . . . .
C25 C -0.4433(17) 0.5888(6) 0.8484(6) 0.114(4) Uani 1 1 d . U . . .
H25 H -0.5014 0.6053 0.8255 0.137 Uiso 1 1 calc R . . . .
C26 C -0.3069(16) 0.5754(5) 0.8367(5) 0.093(3) Uani 1 1 d . U . . .
H26 H -0.2705 0.5847 0.8069 0.111 Uiso 1 1 calc R . . . .
C27 C 0.3390(13) 0.9579(4) 0.6685(4) 0.066(2) Uani 1 1 d . U . . .
H27 H 0.2455 0.9617 0.6802 0.079 Uiso 1 1 calc R . . . .
C28 C 0.4028(13) 1.0024(5) 0.6449(4) 0.069(3) Uani 1 1 d . U . . .
H28 H 0.3504 1.0346 0.6380 0.083 Uiso 1 1 calc R . . . .
C29 C 0.5459(14) 1.0012(5) 0.6307(4) 0.064(3) Uani 1 1 d . U . . .
C30 C 0.6117(13) 0.9548(4) 0.6397(3) 0.060(2) Uani 1 1 d . U . . .
H30 H 0.7071 0.9518 0.6294 0.071 Uiso 1 1 calc R . . . .
C31 C 0.5452(13) 0.9097(4) 0.6643(4) 0.066(3) Uani 1 1 d . U . . .
H31 H 0.6002 0.8794 0.6731 0.079 Uiso 1 1 calc R . . . .
C32 C 0.6093(13) 1.0473(5) 0.6052(4) 0.063(3) Uani 1 1 d . U . . .
C33 C 0.6679(13) 1.0822(5) 0.5842(4) 0.068(3) Uani 1 1 d . U . . .
C34 C 0.7484(14) 1.1270(4) 0.5522(4) 0.0665(19) Uani 1 1 d . U . . .
C35 C 0.8798(14) 1.1793(4) 0.5919(4) 0.073(3) Uani 1 1 d . U . . .
C36 C 0.9256(13) 1.2431(4) 0.5886(4) 0.079(3) Uani 1 1 d . U . . .
H36 H 0.8725 1.2575 0.5629 0.094 Uiso 1 1 calc R . . . .
C37 C 1.0508(15) 1.2861(5) 0.6235(4) 0.099(4) Uani 1 1 d . U . . .
H37 H 1.0732 1.3320 0.6243 0.119 Uiso 1 1 calc R . . . .
C38 C 1.1538(15) 1.2648(5) 0.6604(5) 0.109(5) Uani 1 1 d . U . . .
H38 H 1.2499 1.2914 0.6788 0.130 Uiso 1 1 calc R . . . .
C39 C 1.0944(14) 1.2040(5) 0.6642(4) 0.102(4) Uani 1 1 d . U . . .
H39 H 1.1423 1.1891 0.6907 0.122 Uiso 1 1 calc R . . . .
C40 C 0.9597(13) 1.1605(4) 0.6292(3) 0.072(3) Uani 1 1 d . U . . .
H40 H 0.9253 1.1170 0.6324 0.086 Uiso 1 1 calc R . . . .
C41 C 0.6215(14) 1.1603(4) 0.5387(4) 0.070(3) Uani 1 1 d . U . . .
C42 C 0.5683(13) 1.1581(4) 0.4860(4) 0.069(3) Uani 1 1 d . U . . .
H42 H 0.6173 1.1379 0.4579 0.083 Uiso 1 1 calc R . . . .
C43 C 0.4418(17) 1.1861(6) 0.4746(5) 0.113(5) Uani 1 1 d . U . . .
H43 H 0.4027 1.1806 0.4388 0.136 Uiso 1 1 calc R . . . .
C44 C 0.3801(15) 1.2187(5) 0.5125(5) 0.096(4) Uani 1 1 d . U . . .
H44 H 0.3019 1.2395 0.5035 0.115 Uiso 1 1 calc R . . . .
C45 C 0.4205(16) 1.2247(6) 0.5635(5) 0.109(4) Uani 1 1 d . U . . .
H45 H 0.3687 1.2464 0.5901 0.131 Uiso 1 1 calc R . . . .
C46 C 0.5511(15) 1.1957(5) 0.5769(4) 0.092(4) Uani 1 1 d . U . . .
H46 H 0.5868 1.2021 0.6132 0.110 Uiso 1 1 calc R . . . .
C47 C 0.8012(13) 1.0875(4) 0.5087(4) 0.066(2) Uani 1 1 d . U . . .
C48 C 0.9051(13) 1.1219(5) 0.4826(4) 0.075(3) Uani 1 1 d . U . . .
H48 H 0.9313 1.1698 0.4943 0.090 Uiso 1 1 calc R . . . .
C49 C 0.9672(14) 1.0870(5) 0.4410(4) 0.097(4) Uani 1 1 d . U . . .
H49 H 1.0314 1.1105 0.4233 0.116 Uiso 1 1 calc R . . . .
C50 C 0.9318(18) 1.0124(6) 0.4246(4) 0.130(6) Uani 1 1 d . U . . .
H50 H 0.9734 0.9873 0.3963 0.155 Uiso 1 1 calc R . . . .
C51 C 0.8393(14) 0.9806(5) 0.4506(4) 0.082(4) Uani 1 1 d . U . . .
H51 H 0.8179 0.9328 0.4413 0.099 Uiso 1 1 calc R . . . .
C52 C 0.7788(15) 1.0162(4) 0.4890(3) 0.087(4) Uani 1 1 d . U . . .
H52 H 0.7127 0.9911 0.5052 0.105 Uiso 1 1 calc R . . . .
C53 C 0.5587(12) 0.9039(4) 0.7956(4) 0.062(3) Uani 1 1 d . U . . .
H53 H 0.6076 0.8729 0.7743 0.074 Uiso 1 1 calc R . . . .
C54 C 0.6449(12) 0.9513(4) 0.8440(3) 0.062(3) Uani 1 1 d . U . . .
H54 H 0.7504 0.9564 0.8536 0.075 Uiso 1 1 calc R . . . .
C55 C 0.5613(12) 0.9885(4) 0.8751(4) 0.049(3) Uani 1 1 d . U . . .
C56 C 0.4151(12) 0.9874(4) 0.8578(4) 0.067(3) Uani 1 1 d . U . . .
H56 H 0.3631 1.0182 0.8778 0.080 Uiso 1 1 calc R . . . .
C57 C 0.3460(12) 0.9399(4) 0.8103(3) 0.070(3) Uani 1 1 d . U . . .
H57 H 0.2412 0.9355 0.7997 0.084 Uiso 1 1 calc R . . . .
C58 C 0.6382(12) 1.0368(4) 0.9263(4) 0.082(4) Uani 1 1 d . U . . .
C59 C 0.7025(12) 1.0727(4) 0.9674(4) 0.068(3) Uani 1 1 d . U . . .
C60 C 0.7942(12) 1.1208(4) 1.0208(3) 0.0568(18) Uani 1 1 d . U . . .
C61 C 0.8586(12) 1.0835(4) 1.0511(3) 0.066(3) Uani 1 1 d . U . . .
C62 C 0.8510(13) 1.0154(4) 1.0356(4) 0.089(4) Uani 1 1 d . U . . .
H62 H 0.8028 0.9910 1.0001 0.107 Uiso 1 1 calc R . . . .
C63 C 0.9035(13) 0.9783(5) 1.0645(4) 0.077(4) Uani 1 1 d . U . . .
H63 H 0.8949 0.9312 1.0494 0.093 Uiso 1 1 calc R . . . .
C64 C 0.9737(12) 1.0139(5) 1.1195(4) 0.080(4) Uani 1 1 d . U . . .
H64 H 1.0137 0.9910 1.1417 0.096 Uiso 1 1 calc R . . . .
C65 C 0.9793(12) 1.0789(5) 1.1370(4) 0.068(3) Uani 1 1 d . U . . .
H65 H 1.0247 1.1025 1.1729 0.082 Uiso 1 1 calc R . . . .
C66 C 0.9229(12) 1.1160(4) 1.1065(3) 0.071(4) Uani 1 1 d . U . . .
H66 H 0.9271 1.1626 1.1223 0.085 Uiso 1 1 calc R . . . .
C67 C 0.6715(13) 1.1580(5) 1.0464(4) 0.071(3) Uani 1 1 d . U . . .
C68 C 0.5363(13) 1.1209(5) 1.0458(4) 0.090(4) Uani 1 1 d . U . . .
H68 H 0.5081 1.0743 1.0259 0.108 Uiso 1 1 calc R . . . .
C69 C 0.4357(15) 1.1533(5) 1.0758(4) 0.107(4) Uani 1 1 d . U . . .
H69 H 0.3374 1.1281 1.0745 0.128 Uiso 1 1 calc R . . . .
C70 C 0.4756(15) 1.2183(6) 1.1059(5) 0.118(5) Uani 1 1 d . U . . .
H70 H 0.4061 1.2398 1.1246 0.142 Uiso 1 1 calc R . . . .
C71 C 0.6184(16) 1.2523(6) 1.1088(5) 0.121(5) Uani 1 1 d . U . . .
H71 H 0.6517 1.2966 1.1332 0.146 Uiso 1 1 calc R . . . .
C72 C 0.7140(15) 1.2265(4) 1.0791(4) 0.096(4) Uani 1 1 d . U . . .
H72 H 0.8096 1.2534 1.0797 0.115 Uiso 1 1 calc R . . . .
C73 C 0.9117(15) 1.1722(5) 1.0063(4) 0.082(3) Uani 1 1 d . U . . .
C74 C 0.8718(15) 1.2017(5) 0.9699(4) 0.096(4) Uani 1 1 d . U . . .
H74 H 0.7728 1.1847 0.9500 0.115 Uiso 1 1 calc R . . . .
C75 C 0.9617(16) 1.2546(6) 0.9589(5) 0.115(4) Uani 1 1 d . U . . .
H75 H 0.9248 1.2777 0.9363 0.137 Uiso 1 1 calc R . . . .
C76 C 1.1272(18) 1.2722(7) 0.9866(6) 0.143(6) Uani 1 1 d . U . . .
H76 H 1.2003 1.3035 0.9778 0.172 Uiso 1 1 calc R . . . .
C77 C 1.1667(16) 1.2447(5) 1.0215(5) 0.107(4) Uani 1 1 d . U . . .
H77 H 1.2686 1.2552 1.0385 0.128 Uiso 1 1 calc R . . . .
C78 C 1.0486(14) 1.1954(5) 1.0352(5) 0.108(4) Uani 1 1 d . U . . .
H78 H 1.0728 1.1808 1.0649 0.129 Uiso 1 1 calc R . . . .
C79 C 0.0531(11) 0.7740(4) 0.6232(3) 0.044(2) Uani 1 1 d . U . . .
H79 H 0.0024 0.7999 0.6480 0.052 Uiso 1 1 calc R . . . .
C80 C -0.0285(11) 0.7286(4) 0.5750(3) 0.050(2) Uani 1 1 d . U . . .
H80 H -0.1341 0.7249 0.5672 0.060 Uiso 1 1 calc R . . . .
C81 C 0.0406(12) 0.6890(4) 0.5384(3) 0.046(3) Uani 1 1 d . U . . .
C82 C 0.1909(11) 0.6973(4) 0.5506(3) 0.049(2) Uani 1 1 d . U . . .
H82 H 0.2438 0.6729 0.5258 0.058 Uiso 1 1 calc R . . . .
C83 C 0.2712(10) 0.7425(3) 0.6004(3) 0.036(2) Uani 1 1 d . U . . .
H83 H 0.3758 0.7451 0.6096 0.043 Uiso 1 1 calc R . . . .
C84 C -0.0501(11) 0.6367(4) 0.4933(3) 0.053(3) Uani 1 1 d . U . . .
C85 C -0.1101(11) 0.5885(4) 0.4551(3) 0.054(2) Uani 1 1 d . U . . .
C86 C -0.1905(12) 0.5253(4) 0.4120(3) 0.0551(16) Uani 1 1 d . U . . .
C87 C -0.2867(12) 0.5442(4) 0.3712(4) 0.058(2) Uani 1 1 d . U . . .
C88 C -0.3757(12) 0.5884(4) 0.3862(4) 0.062(3) Uani 1 1 d . U . . .
H88 H -0.3733 0.6092 0.4231 0.075 Uiso 1 1 calc R . . . .
C89 C -0.4722(13) 0.6048(5) 0.3490(4) 0.080(3) Uani 1 1 d . U . . .
H89 H -0.5401 0.6327 0.3607 0.096 Uiso 1 1 calc R . . . .
C90 C -0.4661(14) 0.5782(5) 0.2927(4) 0.089(4) Uani 1 1 d . U . . .
H90 H -0.5284 0.5899 0.2675 0.107 Uiso 1 1 calc R . . . .
C91 C -0.3707(17) 0.5361(5) 0.2756(4) 0.112(5) Uani 1 1 d . U . . .
H91 H -0.3648 0.5185 0.2390 0.134 Uiso 1 1 calc R . . . .
C92 C -0.2832(13) 0.5208(4) 0.3147(4) 0.070(3) Uani 1 1 d . U . . .
H92 H -0.2155 0.4927 0.3034 0.084 Uiso 1 1 calc R . . . .
C93 C -0.2932(12) 0.4797(4) 0.4338(3) 0.053(2) Uani 1 1 d . U . . .
C94 C -0.2710(11) 0.4841(4) 0.4867(3) 0.046(2) Uani 1 1 d . U . . .
H94 H -0.1858 0.5147 0.5102 0.056 Uiso 1 1 calc R . . . .
C95 C -0.3725(12) 0.4440(4) 0.5054(4) 0.067(3) Uani 1 1 d . U . . .
H95 H -0.3584 0.4494 0.5424 0.080 Uiso 1 1 calc R . . . .
C96 C -0.4942(11) 0.3963(4) 0.4727(4) 0.046(2) Uani 1 1 d . U . . .
H96 H -0.5620 0.3688 0.4867 0.056 Uiso 1 1 calc R . . . .
C97 C -0.5149(13) 0.3895(4) 0.4187(4) 0.064(3) Uani 1 1 d . U . . .
H97 H -0.5929 0.3548 0.3948 0.077 Uiso 1 1 calc R . . . .
C98 C -0.4262(11) 0.4313(4) 0.4011(3) 0.053(3) Uani 1 1 d . U . . .
H98 H -0.4502 0.4298 0.3651 0.064 Uiso 1 1 calc R . . . .
C99 C -0.0645(12) 0.4931(4) 0.3893(3) 0.050(2) Uani 1 1 d . U . . .
C100 C -0.0652(11) 0.4264(4) 0.3812(4) 0.055(3) Uani 1 1 d . U . . .
H100 H -0.1401 0.3984 0.3923 0.066 Uiso 1 1 calc R . . . .
C101 C 0.0466(13) 0.4010(5) 0.3564(4) 0.072(3) Uani 1 1 d . U . . .
H101 H 0.0342 0.3535 0.3482 0.086 Uiso 1 1 calc R . . . .
C102 C 0.1713(14) 0.4320(5) 0.3418(4) 0.087(4) Uani 1 1 d . U . . .
H102 H 0.2491 0.4116 0.3282 0.104 Uiso 1 1 calc R . . . .
C103 C 0.1635(15) 0.5027(5) 0.3509(4) 0.106(4) Uani 1 1 d . U . . .
H103 H 0.2426 0.5315 0.3423 0.127 Uiso 1 1 calc R . . . .
C104 C 0.0430(14) 0.5309(4) 0.3719(4) 0.074(3) Uani 1 1 d . U . . .
H104 H 0.0385 0.5759 0.3735 0.089 Uiso 1 1 calc R . . . .
B1 B 0.048(2) 0.0666(7) 0.2870(7) 0.079(3) Uani 1 1 d . U . . .
F1 F 0.0000(9) 0.0100(3) 0.3017(3) 0.141(3) Uani 1 1 d . U . . .
F2 F 0.1421(8) 0.1159(3) 0.3358(2) 0.112(2) Uani 1 1 d . U . . .
F3 F -0.0506(8) 0.0952(3) 0.2729(2) 0.0825(18) Uani 1 1 d . U . . .
F4 F 0.1483(8) 0.0526(3) 0.2528(2) 0.0929(18) Uani 1 1 d . U . . .
B2 B 0.3178(17) 0.2590(6) 0.2898(5) 0.060(2) Uani 1 1 d . U . . .
F5 F 0.2438(7) 0.2122(2) 0.2398(2) 0.0834(18) Uani 1 1 d . U . . .
F6 F 0.4236(6) 0.2304(2) 0.30990(19) 0.0630(15) Uani 1 1 d . U . . .
F7 F 0.2061(7) 0.2695(2) 0.3217(2) 0.0779(17) Uani 1 1 d . U . . .
F8 F 0.3809(7) 0.3174(2) 0.2814(2) 0.0815(18) Uani 1 1 d . U . . .
C200 C 0.5829(17) 0.0824(9) 0.7783(6) 0.150 Uiso 0.5 1 d D U P A 1
H20A H 0.4953 0.0548 0.7860 0.225 Uiso 0.5 1 calc GR . P A 1
H20B H 0.6475 0.0534 0.7614 0.225 Uiso 0.5 1 calc GR . P A 1
H20C H 0.5487 0.1062 0.7543 0.225 Uiso 0.5 1 calc GR . P A 1
C201 C 0.6723(15) 0.1339(9) 0.8301(6) 0.150 Uiso 0.5 1 d D U P A 1
H20D H 0.6373 0.1242 0.8616 0.180 Uiso 0.5 1 calc R . P A 1
H20E H 0.6668 0.1806 0.8317 0.180 Uiso 0.5 1 calc R . P A 1
C202 C 0.8309(14) 0.1220(8) 0.8253(5) 0.150 Uiso 0.5 1 d D U P A 1
H20F H 0.8920 0.1306 0.8605 0.180 Uiso 0.5 1 calc R . P A 1
H20G H 0.8281 0.0757 0.8025 0.180 Uiso 0.5 1 calc R . P A 1
C203 C 0.8896(16) 0.1748(7) 0.7990(4) 0.150 Uiso 0.5 1 d D U P A 1
H20H H 1.0011 0.1883 0.8062 0.180 Uiso 0.5 1 calc R . P A 1
H20I H 0.8472 0.2153 0.8106 0.180 Uiso 0.5 1 calc R . P A 1
C204 C 0.830(3) 0.1349(7) 0.7405(4) 0.150 Uiso 0.5 1 d D U P A 1
H20J H 0.7588 0.0919 0.7364 0.180 Uiso 0.5 1 calc R . P A 1
H20K H 0.9128 0.1257 0.7204 0.180 Uiso 0.5 1 calc R . P A 1
C205 C 0.750(2) 0.1847(8) 0.7235(6) 0.150 Uiso 0.5 1 d D U P A 1
H20L H 0.6950 0.2048 0.7513 0.225 Uiso 0.5 1 calc GR . P A 1
H20M H 0.6787 0.1608 0.6904 0.225 Uiso 0.5 1 calc GR . P A 1
H20N H 0.8246 0.2203 0.7177 0.225 Uiso 0.5 1 calc GR . P A 1
C300 C 0.9973(16) 0.1178(11) 0.7741(6) 0.150 Uiso 0.5 1 d D U P B 2
H30A H 0.9772 0.0709 0.7512 0.225 Uiso 0.5 1 calc GR . P B 2
H30B H 1.0945 0.1423 0.7698 0.225 Uiso 0.5 1 calc GR . P B 2
H30C H 0.9172 0.1391 0.7642 0.225 Uiso 0.5 1 calc GR . P B 2
C301 C 1.0022(14) 0.1196(11) 0.8321(5) 0.150 Uiso 0.5 1 d D U P B 2
H30D H 1.0250 0.0779 0.8375 0.180 Uiso 0.5 1 calc R . P B 2
H30E H 1.0766 0.1593 0.8565 0.180 Uiso 0.5 1 calc R . P B 2
C302 C 0.8403(14) 0.1246(13) 0.8390(4) 0.150 Uiso 0.5 1 d D U P B 2
H30F H 0.8363 0.1695 0.8627 0.180 Uiso 0.5 1 calc R . P B 2
H30G H 0.7904 0.0890 0.8527 0.180 Uiso 0.5 1 calc R . P B 2
C303 C 0.7709(12) 0.1139(10) 0.7815(5) 0.150 Uiso 0.5 1 d D U P B 2
H30H H 0.7762 0.1573 0.7740 0.180 Uiso 0.5 1 calc R . P B 2
H30I H 0.8198 0.0845 0.7558 0.180 Uiso 0.5 1 calc R . P B 2
C304 C 0.6084(13) 0.0793(7) 0.7811(8) 0.150 Uiso 0.5 1 d D U P B 2
H30J H 0.5726 0.0376 0.7505 0.180 Uiso 0.5 1 calc R . P B 2
H30K H 0.5970 0.0686 0.8145 0.180 Uiso 0.5 1 calc R . P B 2
C305 C 0.5268(14) 0.1346(9) 0.7758(9) 0.150 Uiso 0.5 1 d D U P B 2
H30L H 0.5388 0.1685 0.8107 0.225 Uiso 0.5 1 calc GR . P B 2
H30M H 0.4193 0.1146 0.7625 0.225 Uiso 0.5 1 calc GR . P B 2
H30N H 0.5699 0.1559 0.7510 0.225 Uiso 0.5 1 calc GR . P B 2
C210 C 0.281(2) 0.3623(10) 0.8237(6) 0.150 Uiso 0.5 1 d D U P C 1
H21A H 0.1874 0.3749 0.8134 0.225 Uiso 0.5 1 calc R . P C 1
H21B H 0.3675 0.3963 0.8222 0.225 Uiso 0.5 1 calc R . P C 1
H21C H 0.2839 0.3183 0.7992 0.225 Uiso 0.5 1 calc R . P C 1
C211 C 0.2894(18) 0.3581(8) 0.8803(6) 0.150 Uiso 0.5 1 d D U P C 1
H21D H 0.2053 0.3233 0.8831 0.180 Uiso 0.5 1 calc R . P C 1
H21E H 0.2897 0.4021 0.9063 0.180 Uiso 0.5 1 calc R . P C 1
C212 C 0.4410(14) 0.3383(6) 0.8874(6) 0.150 Uiso 0.5 1 d D U P C 1
H21F H 0.4955 0.3401 0.8575 0.180 Uiso 0.5 1 calc R . P C 1
H21G H 0.5060 0.3672 0.9213 0.180 Uiso 0.5 1 calc R . P C 1
C213 C 0.3878(19) 0.2658(5) 0.8879(6) 0.150 Uiso 0.5 1 d D U P C 1
H21H H 0.2806 0.2560 0.8922 0.180 Uiso 0.5 1 calc R . P C 1
H21I H 0.4026 0.2325 0.8553 0.180 Uiso 0.5 1 calc R . P C 1
C214 C 0.493(2) 0.2670(6) 0.9369(6) 0.150 Uiso 0.5 1 d D U P C 1
H21J H 0.4756 0.2990 0.9697 0.180 Uiso 0.5 1 calc R . P C 1
H21K H 0.6004 0.2784 0.9332 0.180 Uiso 0.5 1 calc R . P C 1
C215 C 0.444(3) 0.1937(6) 0.9361(7) 0.150 Uiso 0.5 1 d D U P C 1
H21L H 0.5037 0.1869 0.9662 0.225 Uiso 0.5 1 calc R . P C 1
H21M H 0.3370 0.1839 0.9390 0.225 Uiso 0.5 1 calc R . P C 1
H21N H 0.4605 0.1635 0.9028 0.225 Uiso 0.5 1 calc R . P C 1
C310 C 0.358(2) 0.3792(5) 0.8457(10) 0.150 Uiso 0.5 1 d D U P D 2
H31A H 0.2981 0.4116 0.8410 0.225 Uiso 0.5 1 calc R . P D 2
H31B H 0.4024 0.3913 0.8832 0.225 Uiso 0.5 1 calc R . P D 2
H31C H 0.4386 0.3801 0.8242 0.225 Uiso 0.5 1 calc R . P D 2
C311 C 0.2565(17) 0.3083(6) 0.8279(9) 0.150 Uiso 0.5 1 d D U P D 2
H31D H 0.1751 0.3052 0.8495 0.180 Uiso 0.5 1 calc R . P D 2
H31E H 0.2117 0.2939 0.7899 0.180 Uiso 0.5 1 calc R . P D 2
C312 C 0.3711(14) 0.2675(5) 0.8385(8) 0.150 Uiso 0.5 1 d D U P D 2
H31F H 0.4286 0.2868 0.8752 0.180 Uiso 0.5 1 calc R . P D 2
H31G H 0.4422 0.2640 0.8128 0.180 Uiso 0.5 1 calc R . P D 2
C313 C 0.2656(19) 0.1993(5) 0.8305(5) 0.150 Uiso 0.5 1 d D U P D 2
H31H H 0.1637 0.2044 0.8377 0.180 Uiso 0.5 1 calc R . P D 2
H31I H 0.2575 0.1681 0.7942 0.180 Uiso 0.5 1 calc R . P D 2
C314 C 0.3486(16) 0.1759(7) 0.8723(6) 0.150 Uiso 0.5 1 d D U P D 2
H31J H 0.4254 0.2134 0.8980 0.180 Uiso 0.5 1 calc R . P D 2
H31K H 0.3968 0.1387 0.8559 0.180 Uiso 0.5 1 calc R . P D 2
C315 C 0.217(2) 0.1518(10) 0.8984(6) 0.150 Uiso 0.5 1 d D U P D 2
H31L H 0.2544 0.1349 0.9267 0.225 Uiso 0.5 1 calc R . P D 2
H31M H 0.1703 0.1895 0.9134 0.225 Uiso 0.5 1 calc R . P D 2
H31N H 0.1421 0.1155 0.8716 0.225 Uiso 0.5 1 calc R . P D 2
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'
F F 0.0727 0.0534 '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'
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 177.0(4) . . ?
N1 Pd1 N3 90.0(3) . . ?
N1 Pd1 N4 91.6(3) . . ?
N2 Pd1 N3 88.4(3) . . ?
N2 Pd1 N4 90.0(3) . . ?
N4 Pd1 N3 177.9(3) . . ?
C1 N1 Pd1 120.5(8) . . ?
C5 N1 Pd1 123.1(7) . . ?
C5 N1 C1 116.2(8) . . ?
C27 N2 Pd1 123.1(8) . . ?
C31 N2 Pd1 120.2(7) . . ?
C31 N2 C27 116.6(9) . . ?
C53 N3 Pd1 121.4(6) . . ?
C57 N3 Pd1 121.6(7) . . ?
C57 N3 C53 117.0(8) . . ?
C79 N4 Pd1 118.0(6) . . ?
C83 N4 Pd1 121.7(6) . . ?
C83 N4 C79 119.6(7) . . ?
N1 C1 H1 119.8 . . ?
N1 C1 C2 120.4(10) . . ?
C2 C1 H1 119.8 . . ?
C1 C2 H2 118.9 . . ?
C3 C2 C1 122.2(10) . . ?
C3 C2 H2 118.9 . . ?
C2 C3 C6 121.6(11) . . ?
C4 C3 C2 115.0(11) . . ?
C4 C3 C6 123.2(12) . . ?
C3 C4 H4 117.9 . . ?
C5 C4 C3 124.2(11) . . ?
C5 C4 H4 117.9 . . ?
N1 C5 H5 119.1 . . ?
C4 C5 N1 121.8(9) . . ?
C4 C5 H5 119.1 . . ?
C7 C6 C3 179.8(14) . . ?
C6 C7 C8 174.6(13) . . ?
C9 C8 C7 106.4(8) . . ?
C9 C8 C15 116.1(9) . . ?
C9 C8 C21 109.5(10) . . ?
C15 C8 C7 103.3(9) . . ?
C21 C8 C7 105.2(9) . . ?
C21 C8 C15 115.0(9) . . ?
C10 C9 C8 121.7(11) . . ?
C10 C9 C14 120.9(11) . . ?
C14 C9 C8 117.3(11) . . ?
C9 C10 H10 121.5 . . ?
C9 C10 C11 117.0(13) . . ?
C11 C10 H10 121.5 . . ?
C10 C11 H11 117.5 . . ?
C12 C11 C10 125.1(15) . . ?
C12 C11 H11 117.5 . . ?
C11 C12 H12 122.7 . . ?
C13 C12 C11 114.5(15) . . ?
C13 C12 H12 122.7 . . ?
C12 C13 H13 116.7 . . ?
C12 C13 C14 126.7(16) . . ?
C14 C13 H13 116.7 . . ?
C9 C14 C13 115.6(13) . . ?
C9 C14 H14 122.2 . . ?
C13 C14 H14 122.2 . . ?
C16 C15 C8 117.8(10) . . ?
C16 C15 C20 120.5(11) . . ?
C20 C15 C8 121.6(9) . . ?
C15 C16 H16 120.6 . . ?
C15 C16 C17 118.8(11) . . ?
C17 C16 H16 120.6 . . ?
C16 C17 H17 120.3 . . ?
C16 C17 C18 119.5(12) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 120.7 . . ?
C19 C18 C17 118.6(12) . . ?
C19 C18 H18 120.7 . . ?
C18 C19 H19 120.7 . . ?
C20 C19 C18 118.6(12) . . ?
C20 C19 H19 120.7 . . ?
C15 C20 H20 118.1 . . ?
C19 C20 C15 123.9(11) . . ?
C19 C20 H20 118.1 . . ?
C22 C21 C8 114.2(12) . . ?
C26 C21 C8 123.6(14) . . ?
C26 C21 C22 122.1(16) . . ?
C21 C22 H22 120.2 . . ?
C23 C22 C21 119.6(15) . . ?
C23 C22 H22 120.2 . . ?
C22 C23 H23 121.0 . . ?
C22 C23 C24 117.9(15) . . ?
C24 C23 H23 121.0 . . ?
C23 C24 H24 121.3 . . ?
C25 C24 C23 117.4(17) . . ?
C25 C24 H24 121.3 . . ?
C24 C25 H25 119.0 . . ?
C24 C25 C26 121.9(16) . . ?
C26 C25 H25 119.0 . . ?
C21 C26 C25 120.5(16) . . ?
C21 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
N2 C27 H27 119.0 . . ?
N2 C27 C28 122.0(11) . . ?
C28 C27 H27 119.0 . . ?
C27 C28 H28 119.8 . . ?
C27 C28 C29 120.3(11) . . ?
C29 C28 H28 119.8 . . ?
C28 C29 C32 119.5(11) . . ?
C30 C29 C28 117.5(11) . . ?
C30 C29 C32 123.0(13) . . ?
C29 C30 H30 119.2 . . ?
C29 C30 C31 121.5(13) . . ?
C31 C30 H30 119.2 . . ?
N2 C31 C30 121.6(10) . . ?
N2 C31 H31 119.2 . . ?
C30 C31 H31 119.2 . . ?
C33 C32 C29 175.5(13) . . ?
C32 C33 C34 176.7(11) . . ?
C35 C34 C33 106.4(8) . . ?
C41 C34 C33 100.0(10) . . ?
C41 C34 C35 110.9(8) . . ?
C47 C34 C33 111.4(8) . . ?
C47 C34 C35 110.9(11) . . ?
C47 C34 C41 116.3(9) . . ?
C36 C35 C34 121.9(10) . . ?
C40 C35 C34 119.2(9) . . ?
C40 C35 C36 118.8(10) . . ?
C35 C36 H36 120.6 . . ?
C35 C36 C37 118.7(11) . . ?
C37 C36 H36 120.6 . . ?
C36 C37 H37 117.9 . . ?
C36 C37 C38 124.1(11) . . ?
C38 C37 H37 117.9 . . ?
C37 C38 H38 123.8 . . ?
C39 C38 C37 112.4(12) . . ?
C39 C38 H38 123.8 . . ?
C38 C39 H39 119.0 . . ?
C38 C39 C40 122.0(12) . . ?
C40 C39 H39 119.0 . . ?
C35 C40 C39 122.7(10) . . ?
C35 C40 H40 118.6 . . ?
C39 C40 H40 118.6 . . ?
C42 C41 C34 122.9(10) . . ?
C46 C41 C34 122.4(10) . . ?
C46 C41 C42 114.7(11) . . ?
C41 C42 H42 119.5 . . ?
C41 C42 C43 121.0(11) . . ?
C43 C42 H42 119.5 . . ?
C42 C43 H43 119.5 . . ?
C44 C43 C42 121.0(13) . . ?
C44 C43 H43 119.5 . . ?
C43 C44 H44 118.3 . . ?
C43 C44 C45 123.5(14) . . ?
C45 C44 H44 118.3 . . ?
C44 C45 H45 121.5 . . ?
C44 C45 C46 117.0(13) . . ?
C46 C45 H45 121.5 . . ?
C41 C46 C45 122.5(11) . . ?
C41 C46 H46 118.8 . . ?
C45 C46 H46 118.8 . . ?
C34 C47 C48 118.0(9) . . ?
C34 C47 C52 128.9(11) . . ?
C52 C47 C48 112.8(11) . . ?
C47 C48 H48 119.1 . . ?
C49 C48 C47 121.9(11) . . ?
C49 C48 H48 119.1 . . ?
C48 C49 H49 120.6 . . ?
C48 C49 C50 118.9(12) . . ?
C50 C49 H49 120.6 . . ?
C49 C50 H50 120.5 . . ?
C51 C50 C49 119.0(12) . . ?
C51 C50 H50 120.5 . . ?
C50 C51 H51 120.0 . . ?
C52 C51 C50 119.9(12) . . ?
C52 C51 H51 120.0 . . ?
C47 C52 H52 116.3 . . ?
C51 C52 C47 127.5(12) . . ?
C51 C52 H52 116.3 . . ?
N3 C53 H53 117.9 . . ?
N3 C53 C54 124.3(9) . . ?
C54 C53 H53 117.9 . . ?
C53 C54 H54 123.1 . . ?
C55 C54 C53 113.8(10) . . ?
C55 C54 H54 123.1 . . ?
C54 C55 C58 118.0(10) . . ?
C56 C55 C54 122.4(9) . . ?
C56 C55 C58 119.2(9) . . ?
C55 C56 H56 121.4 . . ?
C55 C56 C57 117.2(10) . . ?
C57 C56 H56 121.4 . . ?
N3 C57 C56 124.5(10) . . ?
N3 C57 H57 117.7 . . ?
C56 C57 H57 117.7 . . ?
C59 C58 C55 176.6(12) . . ?
C58 C59 C60 177.5(13) . . ?
C59 C60 C67 102.1(8) . . ?
C59 C60 C73 105.5(8) . . ?
C61 C60 C59 110.4(7) . . ?
C61 C60 C67 114.8(9) . . ?
C61 C60 C73 114.2(11) . . ?
C73 C60 C67 108.7(8) . . ?
C60 C61 C66 119.9(8) . . ?
C62 C61 C60 127.1(8) . . ?
C62 C61 C66 112.5(9) . . ?
C61 C62 H62 115.9 . . ?
C63 C62 C61 128.3(10) . . ?
C63 C62 H62 115.9 . . ?
C62 C63 H63 121.4 . . ?
C62 C63 C64 117.2(9) . . ?
C64 C63 H63 121.4 . . ?
C63 C64 H64 121.5 . . ?
C65 C64 C63 117.1(10) . . ?
C65 C64 H64 121.5 . . ?
C64 C65 H65 117.7 . . ?
C64 C65 C66 124.6(10) . . ?
C66 C65 H65 117.7 . . ?
C61 C66 H66 119.9 . . ?
C65 C66 C61 120.3(8) . . ?
C65 C66 H66 119.9 . . ?
C68 C67 C60 118.6(9) . . ?
C68 C67 C72 119.7(12) . . ?
C72 C67 C60 120.4(10) . . ?
C67 C68 H68 121.0 . . ?
C67 C68 C69 117.9(11) . . ?
C69 C68 H68 121.0 . . ?
C68 C69 H69 119.0 . . ?
C70 C69 C68 122.0(13) . . ?
C70 C69 H69 119.0 . . ?
C69 C70 H70 121.1 . . ?
C69 C70 C71 117.7(14) . . ?
C71 C70 H70 121.1 . . ?
C70 C71 H71 118.5 . . ?
C72 C71 C70 123.0(12) . . ?
C72 C71 H71 118.5 . . ?
C67 C72 H72 120.4 . . ?
C71 C72 C67 119.2(13) . . ?
C71 C72 H72 120.4 . . ?
C74 C73 C60 121.2(12) . . ?
C78 C73 C60 119.8(11) . . ?
C78 C73 C74 118.3(13) . . ?
C73 C74 H74 116.9 . . ?
C73 C74 C75 126.2(13) . . ?
C75 C74 H74 116.9 . . ?
C74 C75 H75 123.2 . . ?
C74 C75 C76 113.7(12) . . ?
C76 C75 H75 123.2 . . ?
C75 C76 H76 119.9 . . ?
C77 C76 C75 120.3(15) . . ?
C77 C76 H76 119.9 . . ?
C76 C77 H77 120.5 . . ?
C76 C77 C78 119.0(15) . . ?
C78 C77 H77 120.5 . . ?
C73 C78 C77 121.1(12) . . ?
C73 C78 H78 119.4 . . ?
C77 C78 H78 119.4 . . ?
N4 C79 H79 120.0 . . ?
N4 C79 C80 119.9(9) . . ?
C80 C79 H79 120.0 . . ?
C79 C80 H80 119.2 . . ?
C81 C80 C79 121.7(10) . . ?
C81 C80 H80 119.2 . . ?
C80 C81 C84 119.5(10) . . ?
C82 C81 C80 117.0(8) . . ?
C82 C81 C84 123.2(9) . . ?
C81 C82 H82 119.8 . . ?
C81 C82 C83 120.4(9) . . ?
C83 C82 H82 119.8 . . ?
N4 C83 C82 121.2(9) . . ?
N4 C83 H83 119.4 . . ?
C82 C83 H83 119.4 . . ?
C85 C84 C81 171.1(11) . . ?
C84 C85 C86 173.8(10) . . ?
C85 C86 C87 108.5(7) . . ?
C85 C86 C93 110.8(8) . . ?
C85 C86 C99 104.9(8) . . ?
C87 C86 C99 112.5(8) . . ?
C93 C86 C87 107.9(9) . . ?
C93 C86 C99 112.2(7) . . ?
C88 C87 C86 121.0(9) . . ?
C88 C87 C92 115.5(10) . . ?
C92 C87 C86 123.4(10) . . ?
C87 C88 H88 118.8 . . ?
C87 C88 C89 122.3(10) . . ?
C89 C88 H88 118.8 . . ?
C88 C89 H89 120.4 . . ?
C88 C89 C90 119.2(11) . . ?
C90 C89 H89 120.4 . . ?
C89 C90 H90 119.7 . . ?
C91 C90 C89 120.5(12) . . ?
C91 C90 H90 119.7 . . ?
C90 C91 H91 121.7 . . ?
C90 C91 C92 116.6(11) . . ?
C92 C91 H91 121.7 . . ?
C87 C92 H92 117.2 . . ?
C91 C92 C87 125.6(11) . . ?
C91 C92 H92 117.2 . . ?
C94 C93 C86 121.8(8) . . ?
C94 C93 C98 116.1(9) . . ?
C98 C93 C86 122.0(8) . . ?
C93 C94 H94 120.1 . . ?
C95 C94 C93 119.8(9) . . ?
C95 C94 H94 120.1 . . ?
C94 C95 H95 118.7 . . ?
C94 C95 C96 122.6(10) . . ?
C96 C95 H95 118.7 . . ?
C95 C96 H96 120.9 . . ?
C95 C96 C97 118.2(10) . . ?
C97 C96 H96 120.9 . . ?
C96 C97 H97 120.2 . . ?
C98 C97 C96 119.7(10) . . ?
C98 C97 H97 120.2 . . ?
C93 C98 H98 118.4 . . ?
C97 C98 C93 123.2(9) . . ?
C97 C98 H98 118.4 . . ?
C100 C99 C86 122.4(9) . . ?
C104 C99 C86 118.3(9) . . ?
C104 C99 C100 119.0(11) . . ?
C99 C100 H100 121.1 . . ?
C99 C100 C101 117.9(10) . . ?
C101 C100 H100 121.1 . . ?
C100 C101 H101 114.3 . . ?
C102 C101 C100 131.4(11) . . ?
C102 C101 H101 114.3 . . ?
C101 C102 H102 126.3 . . ?
C101 C102 C103 107.5(12) . . ?
C103 C102 H102 126.3 . . ?
C102 C103 H103 118.1 . . ?
C104 C103 C102 123.8(11) . . ?
C104 C103 H103 118.1 . . ?
C99 C104 C103 119.8(10) . . ?
C99 C104 H104 120.1 . . ?
C103 C104 H104 120.1 . . ?
F1 B1 F2 104.2(12) . . ?
F3 B1 F1 118.0(15) . . ?
F3 B1 F2 106.0(11) . . ?
F3 B1 F4 115.3(15) . . ?
F4 B1 F1 107.9(12) . . ?
F4 B1 F2 103.9(12) . . ?
F6 B2 F5 107.0(8) . . ?
F6 B2 F7 112.5(11) . . ?
F7 B2 F5 106.7(10) . . ?
F8 B2 F5 107.8(10) . . ?
F8 B2 F6 112.3(11) . . ?
F8 B2 F7 110.3(9) . . ?
H20A C200 H20B 109.5 . . ?
H20A C200 H20C 109.5 . . ?
H20B C200 H20C 109.5 . . ?
C201 C200 H20A 109.5 . . ?
C201 C200 H20B 109.5 . . ?
C201 C200 H20C 109.5 . . ?
C200 C201 H20D 111.7 . . ?
C200 C201 H20E 111.7 . . ?
C200 C201 C202 100.35(9) . . ?
H20D C201 H20E 109.5 . . ?
C202 C201 H20D 111.7 . . ?
C202 C201 H20E 111.7 . . ?
C201 C202 H20F 111.7 . . ?
C201 C202 H20G 111.7 . . ?
H20F C202 H20G 109.5 . . ?
C203 C202 C201 100.34(9) . . ?
C203 C202 H20F 111.7 . . ?
C203 C202 H20G 111.7 . . ?
C202 C203 H20H 111.7 . . ?
C202 C203 H20I 111.7 . . ?
C202 C203 C204 100.35(10) . . ?
H20H C203 H20I 109.5 . . ?
C204 C203 H20H 111.7 . . ?
C204 C203 H20I 111.7 . . ?
C203 C204 H20J 111.7 . . ?
C203 C204 H20K 111.7 . . ?
C203 C204 C205 100.35(9) . . ?
H20J C204 H20K 109.5 . . ?
C205 C204 H20J 111.7 . . ?
C205 C204 H20K 111.7 . . ?
C204 C205 H20L 109.5 . . ?
C204 C205 H20M 109.5 . . ?
C204 C205 H20N 109.5 . . ?
H20L C205 H20M 109.5 . . ?
H20L C205 H20N 109.5 . . ?
H20M C205 H20N 109.5 . . ?
H30A C300 H30B 109.5 . . ?
H30A C300 H30C 109.5 . . ?
H30B C300 H30C 109.5 . . ?
C301 C300 H30A 109.5 . . ?
C301 C300 H30B 109.5 . . ?
C301 C300 H30C 109.5 . . ?
C300 C301 H30D 111.7 . . ?
C300 C301 H30E 111.7 . . ?
H30D C301 H30E 109.5 . . ?
C302 C301 C300 100.35(9) . . ?
C302 C301 H30D 111.7 . . ?
C302 C301 H30E 111.7 . . ?
C301 C302 H30F 111.7 . . ?
C301 C302 H30G 111.7 . . ?
C301 C302 C303 100.34(9) . . ?
H30F C302 H30G 109.5 . . ?
C303 C302 H30F 111.7 . . ?
C303 C302 H30G 111.7 . . ?
C302 C303 H30H 111.7 . . ?
C302 C303 H30I 111.7 . . ?
H30H C303 H30I 109.5 . . ?
C304 C303 C302 100.35(9) . . ?
C304 C303 H30H 111.7 . . ?
C304 C303 H30I 111.7 . . ?
C303 C304 H30J 111.7 . . ?
C303 C304 H30K 111.7 . . ?
H30J C304 H30K 109.5 . . ?
C305 C304 C303 100.35(9) . . ?
C305 C304 H30J 111.7 . . ?
C305 C304 H30K 111.7 . . ?
C304 C305 H30L 109.5 . . ?
C304 C305 H30M 109.5 . . ?
C304 C305 H30N 109.5 . . ?
H30L C305 H30M 109.5 . . ?
H30L C305 H30N 109.5 . . ?
H30M C305 H30N 109.5 . . ?
H21A C210 H21B 109.5 . . ?
H21A C210 H21C 109.5 . . ?
H21B C210 H21C 109.5 . . ?
C211 C210 H21A 109.5 . . ?
C211 C210 H21B 109.5 . . ?
C211 C210 H21C 109.5 . . ?
C210 C211 H21D 111.7 . . ?
C210 C211 H21E 111.7 . . ?
C210 C211 C212 100.34(9) . . ?
H21D C211 H21E 109.5 . . ?
C212 C211 H21D 111.7 . . ?
C212 C211 H21E 111.7 . . ?
C211 C212 H21F 111.7 . . ?
C211 C212 H21G 111.7 . . ?
H21F C212 H21G 109.5 . . ?
C213 C212 C211 100.32(9) . . ?
C213 C212 H21F 111.7 . . ?
C213 C212 H21G 111.7 . . ?
C212 C213 H21H 111.7 . . ?
C212 C213 H21I 111.7 . . ?
H21H C213 H21I 109.5 . . ?
C214 C213 C212 100.33(9) . . ?
C214 C213 H21H 111.7 . . ?
C214 C213 H21I 111.7 . . ?
C213 C214 H21J 111.7 . . ?
C213 C214 H21K 111.7 . . ?
C213 C214 C215 100.36(10) . . ?
H21J C214 H21K 109.5 . . ?
C215 C214 H21J 111.7 . . ?
C215 C214 H21K 111.7 . . ?
C214 C215 H21L 109.5 . . ?
C214 C215 H21M 109.5 . . ?
C214 C215 H21N 109.5 . . ?
H21L C215 H21M 109.5 . . ?
H21L C215 H21N 109.5 . . ?
H21M C215 H21N 109.5 . . ?
H31A C310 H31B 109.5 . . ?
H31A C310 H31C 109.5 . . ?
H31B C310 H31C 109.5 . . ?
C311 C310 H31A 109.5 . . ?
C311 C310 H31B 109.5 . . ?
C311 C310 H31C 109.5 . . ?
C310 C311 H31D 111.7 . . ?
C310 C311 H31E 111.7 . . ?
H31D C311 H31E 109.5 . . ?
C312 C311 C310 100.35(10) . . ?
C312 C311 H31D 111.7 . . ?
C312 C311 H31E 111.7 . . ?
C311 C312 H31F 111.7 . . ?
C311 C312 H31G 111.7 . . ?
C311 C312 C313 100.36(9) . . ?
H31F C312 H31G 109.5 . . ?
C313 C312 H31F 111.7 . . ?
C313 C312 H31G 111.7 . . ?
C312 C313 H31H 111.7 . . ?
C312 C313 H31I 111.7 . . ?
H31H C313 H31I 109.5 . . ?
C314 C313 C312 100.36(9) . . ?
C314 C313 H31H 111.7 . . ?
C314 C313 H31I 111.7 . . ?
C313 C314 H31J 111.7 . . ?
C313 C314 H31K 111.7 . . ?
C313 C314 C315 100.35(9) . . ?
H31J C314 H31K 109.5 . . ?
C315 C314 H31J 111.7 . . ?
C315 C314 H31K 111.7 . . ?
C314 C315 H31L 109.5 . . ?
C314 C315 H31M 109.5 . . ?
C314 C315 H31N 109.5 . . ?
H31L C315 H31M 109.5 . . ?
H31L C315 H31N 109.5 . . ?
H31M C315 H31N 109.5 . . ?
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 1.970(7) . ?
Pd1 N2 1.988(7) . ?
Pd1 N3 2.005(6) . ?
Pd1 N4 2.001(6) . ?
N1 C1 1.367(10) . ?
N1 C5 1.364(11) . ?
N2 C27 1.354(10) . ?
N2 C31 1.351(12) . ?
N3 C53 1.330(11) . ?
N3 C57 1.306(10) . ?
N4 C79 1.339(11) . ?
N4 C83 1.325(9) . ?
C1 H1 0.9500 . ?
C1 C2 1.428(11) . ?
C2 H2 0.9500 . ?
C2 C3 1.351(13) . ?
C3 C4 1.357(12) . ?
C3 C6 1.400(12) . ?
C4 H4 0.9500 . ?
C4 C5 1.356(10) . ?
C5 H5 0.9500 . ?
C6 C7 1.172(11) . ?
C7 C8 1.571(13) . ?
C8 C9 1.512(12) . ?
C8 C15 1.569(13) . ?
C8 C21 1.562(16) . ?
C9 C10 1.349(14) . ?
C9 C14 1.381(13) . ?
C10 H10 0.9500 . ?
C10 C11 1.412(13) . ?
C11 H11 0.9500 . ?
C11 C12 1.339(17) . ?
C12 H12 0.9500 . ?
C12 C13 1.299(17) . ?
C13 H13 0.9500 . ?
C13 C14 1.414(14) . ?
C14 H14 0.9500 . ?
C15 C16 1.344(12) . ?
C15 C20 1.358(11) . ?
C16 H16 0.9500 . ?
C16 C17 1.409(14) . ?
C17 H17 0.9500 . ?
C17 C18 1.436(13) . ?
C18 H18 0.9500 . ?
C18 C19 1.377(13) . ?
C19 H19 0.9500 . ?
C19 C20 1.345(13) . ?
C20 H20 0.9500 . ?
C21 C22 1.390(13) . ?
C21 C26 1.263(14) . ?
C22 H22 0.9500 . ?
C22 C23 1.385(16) . ?
C23 H23 0.9500 . ?
C23 C24 1.426(15) . ?
C24 H24 0.9500 . ?
C24 C25 1.367(15) . ?
C25 H25 0.9500 . ?
C25 C26 1.376(17) . ?
C26 H26 0.9500 . ?
C27 H27 0.9500 . ?
C27 C28 1.358(11) . ?
C28 H28 0.9500 . ?
C28 C29 1.402(14) . ?
C29 C30 1.308(12) . ?
C29 C32 1.417(12) . ?
C30 H30 0.9500 . ?
C30 C31 1.392(11) . ?
C31 H31 0.9500 . ?
C32 C33 1.142(12) . ?
C33 C34 1.586(13) . ?
C34 C35 1.539(13) . ?
C34 C41 1.526(14) . ?
C34 C47 1.411(13) . ?
C35 C36 1.373(10) . ?
C35 C40 1.365(12) . ?
C36 H36 0.9500 . ?
C36 C37 1.385(13) . ?
C37 H37 0.9500 . ?
C37 C38 1.507(14) . ?
C38 H38 0.9500 . ?
C38 C39 1.341(13) . ?
C39 H39 0.9500 . ?
C39 C40 1.446(13) . ?
C40 H40 0.9500 . ?
C41 C42 1.421(12) . ?
C41 C46 1.376(13) . ?
C42 H42 0.9500 . ?
C42 C43 1.436(15) . ?
C43 H43 0.9500 . ?
C43 C44 1.296(14) . ?
C44 H44 0.9500 . ?
C44 C45 1.331(13) . ?
C45 H45 0.9500 . ?
C45 C46 1.496(15) . ?
C46 H46 0.9500 . ?
C47 C48 1.448(13) . ?
C47 C52 1.420(10) . ?
C48 H48 0.9500 . ?
C48 C49 1.383(13) . ?
C49 H49 0.9500 . ?
C49 C50 1.478(12) . ?
C50 H50 0.9500 . ?
C50 C51 1.353(14) . ?
C51 H51 0.9500 . ?
C51 C52 1.324(13) . ?
C52 H52 0.9500 . ?
C53 H53 0.9500 . ?
C53 C54 1.431(10) . ?
C54 H54 0.9500 . ?
C54 C55 1.370(12) . ?
C55 C56 1.362(13) . ?
C55 C58 1.462(10) . ?
C56 H56 0.9500 . ?
C56 C57 1.375(10) . ?
C57 H57 0.9500 . ?
C58 C59 1.161(10) . ?
C59 C60 1.542(11) . ?
C60 C61 1.435(11) . ?
C60 C67 1.589(14) . ?
C60 C73 1.547(14) . ?
C61 C62 1.370(10) . ?
C61 C66 1.445(10) . ?
C62 H62 0.9500 . ?
C62 C63 1.360(11) . ?
C63 H63 0.9500 . ?
C63 C64 1.458(11) . ?
C64 H64 0.9500 . ?
C64 C65 1.313(10) . ?
C65 H65 0.9500 . ?
C65 C66 1.406(11) . ?
C66 H66 0.9500 . ?
C67 C68 1.335(14) . ?
C67 C72 1.420(11) . ?
C68 H68 0.9500 . ?
C68 C69 1.425(14) . ?
C69 H69 0.9500 . ?
C69 C70 1.343(12) . ?
C70 H70 0.9500 . ?
C70 C71 1.354(17) . ?
C71 H71 0.9500 . ?
C71 C72 1.328(16) . ?
C72 H72 0.9500 . ?
C73 C74 1.348(12) . ?
C73 C78 1.326(15) . ?
C74 H74 0.9500 . ?
C74 C75 1.387(13) . ?
C75 H75 0.9500 . ?
C75 C76 1.541(18) . ?
C76 H76 0.9500 . ?
C76 C77 1.286(14) . ?
C77 H77 0.9500 . ?
C77 C78 1.509(14) . ?
C78 H78 0.9500 . ?
C79 H79 0.9500 . ?
C79 C80 1.401(9) . ?
C80 H80 0.9500 . ?
C80 C81 1.382(11) . ?
C81 C82 1.345(12) . ?
C81 C84 1.434(10) . ?
C82 H82 0.9500 . ?
C82 C83 1.426(9) . ?
C83 H83 0.9500 . ?
C84 C85 1.211(9) . ?
C85 C86 1.497(10) . ?
C86 C87 1.516(12) . ?
C86 C93 1.504(12) . ?
C86 C99 1.535(13) . ?
C87 C88 1.355(12) . ?
C87 C92 1.449(11) . ?
C88 H88 0.9500 . ?
C88 C89 1.417(11) . ?
C89 H89 0.9500 . ?
C89 C90 1.455(13) . ?
C90 H90 0.9500 . ?
C90 C91 1.379(15) . ?
C91 H91 0.9500 . ?
C91 C92 1.395(13) . ?
C92 H92 0.9500 . ?
C93 C94 1.375(10) . ?
C93 C98 1.450(11) . ?
C94 H94 0.9500 . ?
C94 C95 1.373(11) . ?
C95 H95 0.9500 . ?
C95 C96 1.379(11) . ?
C96 H96 0.9500 . ?
C96 C97 1.394(11) . ?
C97 H97 0.9500 . ?
C97 C98 1.311(11) . ?
C98 H98 0.9500 . ?
C99 C100 1.369(10) . ?
C99 C104 1.360(12) . ?
C100 H100 0.9500 . ?
C100 C101 1.383(13) . ?
C101 H101 0.9500 . ?
C101 C102 1.361(13) . ?
C102 H102 0.9500 . ?
C102 C103 1.465(13) . ?
C103 H103 0.9500 . ?
C103 C104 1.437(15) . ?
C104 H104 0.9500 . ?
B1 F1 1.378(15) . ?
B1 F2 1.479(15) . ?
B1 F3 1.255(16) . ?
B1 F4 1.375(17) . ?
B2 F5 1.425(12) . ?
B2 F6 1.372(13) . ?
B2 F7 1.404(14) . ?
B2 F8 1.356(12) . ?
C200 H20A 0.9800 . ?
C200 H20B 0.9800 . ?
C200 H20C 0.9800 . ?
C200 C201 1.5299(11) . ?
C201 H20D 0.9900 . ?
C201 H20E 0.9900 . ?
C201 C202 1.5301(11) . ?
C202 H20F 0.9900 . ?
C202 H20G 0.9900 . ?
C202 C203 1.5300(11) . ?
C203 H20H 0.9900 . ?
C203 H20I 0.9900 . ?
C203 C204 1.5300(11) . ?
C204 H20J 0.9900 . ?
C204 H20K 0.9900 . ?
C204 C205 1.5301(11) . ?
C205 H20L 0.9800 . ?
C205 H20M 0.9800 . ?
C205 H20N 0.9800 . ?
C300 H30A 0.9800 . ?
C300 H30B 0.9800 . ?
C300 H30C 0.9800 . ?
C300 C301 1.5300(11) . ?
C301 H30D 0.9900 . ?
C301 H30E 0.9900 . ?
C301 C302 1.5299(11) . ?
C302 H30F 0.9900 . ?
C302 H30G 0.9900 . ?
C302 C303 1.5301(11) . ?
C303 H30H 0.9900 . ?
C303 H30I 0.9900 . ?
C303 C304 1.5300(11) . ?
C304 H30J 0.9900 . ?
C304 H30K 0.9900 . ?
C304 C305 1.5299(11) . ?
C305 H30L 0.9800 . ?
C305 H30M 0.9800 . ?
C305 H30N 0.9800 . ?
C210 H21A 0.9800 . ?
C210 H21B 0.9800 . ?
C210 H21C 0.9800 . ?
C210 C211 1.5300(11) . ?
C211 H21D 0.9900 . ?
C211 H21E 0.9900 . ?
C211 C212 1.5301(11) . ?
C212 H21F 0.9900 . ?
C212 H21G 0.9900 . ?
C212 C213 1.5303(11) . ?
C213 H21H 0.9900 . ?
C213 H21I 0.9900 . ?
C213 C214 1.5299(11) . ?
C214 H21J 0.9900 . ?
C214 H21K 0.9900 . ?
C214 C215 1.5301(12) . ?
C215 H21L 0.9800 . ?
C215 H21M 0.9800 . ?
C215 H21N 0.9800 . ?
C310 H31A 0.9800 . ?
C310 H31B 0.9800 . ?
C310 H31C 0.9800 . ?
C310 C311 1.5301(11) . ?
C311 H31D 0.9900 . ?
C311 H31E 0.9900 . ?
C311 C312 1.5300(11) . ?
C312 H31F 0.9900 . ?
C312 H31G 0.9900 . ?
C312 C313 1.5298(11) . ?
C313 H31H 0.9900 . ?
C313 H31I 0.9900 . ?
C313 C314 1.5297(11) . ?
C314 H31J 0.9900 . ?
C314 H31K 0.9900 . ?
C314 C315 1.5302(11) . ?
C315 H31L 0.9800 . ?
C315 H31M 0.9800 . ?
C315 H31N 0.9800 . ?
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 -178.4(6) . . . . ?
Pd1 N1 C5 C4 -179.8(6) . . . . ?
Pd1 N2 C27 C28 -176.7(7) . . . . ?
Pd1 N2 C31 C30 176.2(6) . . . . ?
Pd1 N3 C53 C54 173.3(7) . . . . ?
Pd1 N3 C57 C56 -173.7(8) . . . . ?
Pd1 N4 C79 C80 -173.6(6) . . . . ?
Pd1 N4 C83 C82 175.0(6) . . . . ?
N1 C1 C2 C3 1.9(14) . . . . ?
N2 C27 C28 C29 -4.7(15) . . . . ?
N3 C53 C54 C55 7.3(15) . . . . ?
N4 C79 C80 C81 1.5(14) . . . . ?
C1 N1 C5 C4 5.6(13) . . . . ?
C1 C2 C3 C4 -1.7(15) . . . . ?
C1 C2 C3 C6 -176.7(8) . . . . ?
C2 C3 C4 C5 3.7(14) . . . . ?
C3 C4 C5 N1 -5.9(14) . . . . ?
C5 N1 C1 C2 -3.6(12) . . . . ?
C6 C3 C4 C5 178.6(9) . . . . ?
C7 C8 C9 C10 22.7(16) . . . . ?
C7 C8 C9 C14 -160.3(11) . . . . ?
C7 C8 C15 C16 -127.1(12) . . . . ?
C7 C8 C15 C20 56.4(13) . . . . ?
C7 C8 C21 C22 -143.2(9) . . . . ?
C7 C8 C21 C26 34.3(15) . . . . ?
C8 C9 C10 C11 175.3(12) . . . . ?
C8 C9 C14 C13 -173.3(13) . . . . ?
C8 C15 C16 C17 -177.5(12) . . . . ?
C8 C15 C20 C19 175.5(13) . . . . ?
C8 C21 C22 C23 -175.4(11) . . . . ?
C8 C21 C26 C25 174.8(11) . . . . ?
C9 C8 C15 C16 -11.0(16) . . . . ?
C9 C8 C15 C20 172.5(11) . . . . ?
C9 C8 C21 C22 102.7(11) . . . . ?
C9 C8 C21 C26 -79.7(14) . . . . ?
C9 C10 C11 C12 -1(3) . . . . ?
C10 C9 C14 C13 4(2) . . . . ?
C10 C11 C12 C13 1(3) . . . . ?
C11 C12 C13 C14 2(3) . . . . ?
C12 C13 C14 C9 -4(3) . . . . ?
C14 C9 C10 C11 -2(2) . . . . ?
C15 C8 C9 C10 -91.6(14) . . . . ?
C15 C8 C9 C14 85.3(15) . . . . ?
C15 C8 C21 C22 -30.3(13) . . . . ?
C15 C8 C21 C26 147.3(11) . . . . ?
C15 C16 C17 C18 0(2) . . . . ?
C16 C15 C20 C19 -1(2) . . . . ?
C16 C17 C18 C19 3(2) . . . . ?
C17 C18 C19 C20 -5(2) . . . . ?
C18 C19 C20 C15 4(2) . . . . ?
C20 C15 C16 C17 -1(2) . . . . ?
C21 C8 C9 C10 136.0(13) . . . . ?
C21 C8 C9 C14 -47.0(14) . . . . ?
C21 C8 C15 C16 118.8(12) . . . . ?
C21 C8 C15 C20 -57.7(15) . . . . ?
C21 C22 C23 C24 -1.1(19) . . . . ?
C22 C21 C26 C25 -7.8(19) . . . . ?
C22 C23 C24 C25 -4(2) . . . . ?
C23 C24 C25 C26 3(2) . . . . ?
C24 C25 C26 C21 3(2) . . . . ?
C26 C21 C22 C23 7.0(19) . . . . ?
C27 N2 C31 C30 -8.1(13) . . . . ?
C27 C28 C29 C30 1.7(16) . . . . ?
C27 C28 C29 C32 178.8(8) . . . . ?
C28 C29 C30 C31 -2.2(15) . . . . ?
C29 C30 C31 N2 5.6(15) . . . . ?
C31 N2 C27 C28 7.7(13) . . . . ?
C32 C29 C30 C31 -179.1(9) . . . . ?
C33 C34 C35 C36 -147.1(10) . . . . ?
C33 C34 C35 C40 37.3(14) . . . . ?
C33 C34 C41 C42 -126.5(10) . . . . ?
C33 C34 C41 C46 54.6(12) . . . . ?
C33 C34 C47 C48 -166.8(9) . . . . ?
C33 C34 C47 C52 6.4(16) . . . . ?
C34 C35 C36 C37 -175.9(11) . . . . ?
C34 C35 C40 C39 173.2(10) . . . . ?
C34 C41 C42 C43 175.7(11) . . . . ?
C34 C41 C46 C45 -176.2(11) . . . . ?
C34 C47 C48 C49 177.4(10) . . . . ?
C34 C47 C52 C51 -174.4(12) . . . . ?
C35 C34 C41 C42 121.5(10) . . . . ?
C35 C34 C41 C46 -57.4(15) . . . . ?
C35 C34 C47 C48 -48.4(13) . . . . ?
C35 C34 C47 C52 124.7(12) . . . . ?
C35 C36 C37 C38 8.6(18) . . . . ?
C36 C35 C40 C39 -2.5(17) . . . . ?
C36 C37 C38 C39 -13.4(18) . . . . ?
C37 C38 C39 C40 10.2(17) . . . . ?
C38 C39 C40 C35 -3.3(19) . . . . ?
C40 C35 C36 C37 -0.3(16) . . . . ?
C41 C34 C35 C36 -39.2(15) . . . . ?
C41 C34 C35 C40 145.2(11) . . . . ?
C41 C34 C47 C48 79.5(14) . . . . ?
C41 C34 C47 C52 -107.4(13) . . . . ?
C41 C42 C43 C44 6(2) . . . . ?
C42 C41 C46 C45 4.9(17) . . . . ?
C42 C43 C44 C45 -5(2) . . . . ?
C43 C44 C45 C46 4(2) . . . . ?
C44 C45 C46 C41 -4(2) . . . . ?
C46 C41 C42 C43 -5.4(16) . . . . ?
C47 C34 C35 C36 91.6(12) . . . . ?
C47 C34 C35 C40 -84.0(12) . . . . ?
C47 C34 C41 C42 -6.4(16) . . . . ?
C47 C34 C41 C46 174.7(11) . . . . ?
C47 C48 C49 C50 -2.9(18) . . . . ?
C48 C47 C52 C51 -0.9(17) . . . . ?
C48 C49 C50 C51 0(2) . . . . ?
C49 C50 C51 C52 2(2) . . . . ?
C50 C51 C52 C47 -2(2) . . . . ?
C52 C47 C48 C49 3.2(16) . . . . ?
C53 N3 C57 C56 4.6(16) . . . . ?
C53 C54 C55 C56 -9.3(16) . . . . ?
C53 C54 C55 C58 178.0(9) . . . . ?
C54 C55 C56 C57 9.2(17) . . . . ?
C55 C56 C57 N3 -6.6(17) . . . . ?
C57 N3 C53 C54 -5.0(15) . . . . ?
C58 C55 C56 C57 -178.1(9) . . . . ?
C59 C60 C61 C62 3.6(17) . . . . ?
C59 C60 C61 C66 -167.4(10) . . . . ?
C59 C60 C67 C68 46.8(13) . . . . ?
C59 C60 C67 C72 -146.5(9) . . . . ?
C59 C60 C73 C74 45.8(14) . . . . ?
C59 C60 C73 C78 -144.2(11) . . . . ?
C60 C61 C62 C63 -175.9(12) . . . . ?
C60 C61 C66 C65 176.8(10) . . . . ?
C60 C67 C68 C69 170.6(9) . . . . ?
C60 C67 C72 C71 -166.0(11) . . . . ?
C60 C73 C74 C75 170.9(11) . . . . ?
C60 C73 C78 C77 179.0(10) . . . . ?
C61 C60 C67 C68 -72.7(12) . . . . ?
C61 C60 C67 C72 94.0(12) . . . . ?
C61 C60 C73 C74 167.3(10) . . . . ?
C61 C60 C73 C78 -22.8(15) . . . . ?
C61 C62 C63 C64 2(2) . . . . ?
C62 C61 C66 C65 4.5(16) . . . . ?
C62 C63 C64 C65 0.6(17) . . . . ?
C63 C64 C65 C66 -0.1(18) . . . . ?
C64 C65 C66 C61 -2.7(19) . . . . ?
C66 C61 C62 C63 -4.4(19) . . . . ?
C67 C60 C61 C62 118.3(12) . . . . ?
C67 C60 C61 C66 -52.7(14) . . . . ?
C67 C60 C73 C74 -63.0(12) . . . . ?
C67 C60 C73 C78 106.9(13) . . . . ?
C67 C68 C69 C70 -2.8(19) . . . . ?
C68 C67 C72 C71 0.5(18) . . . . ?
C68 C69 C70 C71 -3(2) . . . . ?
C69 C70 C71 C72 7(2) . . . . ?
C70 C71 C72 C67 -6(2) . . . . ?
C72 C67 C68 C69 3.8(18) . . . . ?
C73 C60 C61 C62 -115.2(12) . . . . ?
C73 C60 C61 C66 73.8(13) . . . . ?
C73 C60 C67 C68 158.0(10) . . . . ?
C73 C60 C67 C72 -35.3(13) . . . . ?
C73 C74 C75 C76 9(2) . . . . ?
C74 C73 C78 C77 -10.8(19) . . . . ?
C74 C75 C76 C77 -8(2) . . . . ?
C75 C76 C77 C78 0(2) . . . . ?
C76 C77 C78 C73 11(2) . . . . ?
C78 C73 C74 C75 1(2) . . . . ?
C79 N4 C83 C82 4.9(12) . . . . ?
C79 C80 C81 C82 -1.7(14) . . . . ?
C79 C80 C81 C84 171.2(8) . . . . ?
C80 C81 C82 C83 3.3(14) . . . . ?
C81 C82 C83 N4 -5.1(13) . . . . ?
C83 N4 C79 C80 -3.1(13) . . . . ?
C84 C81 C82 C83 -169.3(8) . . . . ?
C85 C86 C87 C88 -46.7(14) . . . . ?
C85 C86 C87 C92 128.9(9) . . . . ?
C85 C86 C93 C94 -22.6(13) . . . . ?
C85 C86 C93 C98 153.7(8) . . . . ?
C85 C86 C99 C100 131.8(8) . . . . ?
C85 C86 C99 C104 -54.9(11) . . . . ?
C86 C87 C88 C89 -177.0(9) . . . . ?
C86 C87 C92 C91 179.2(10) . . . . ?
C86 C93 C94 C95 176.3(9) . . . . ?
C86 C93 C98 C97 177.8(10) . . . . ?
C86 C99 C100 C101 174.6(9) . . . . ?
C86 C99 C104 C103 179.4(9) . . . . ?
C87 C86 C93 C94 -141.2(9) . . . . ?
C87 C86 C93 C98 35.1(12) . . . . ?
C87 C86 C99 C100 -110.5(10) . . . . ?
C87 C86 C99 C104 62.8(11) . . . . ?
C87 C88 C89 C90 -5.8(16) . . . . ?
C88 C87 C92 C91 -5.0(16) . . . . ?
C88 C89 C90 C91 1.8(17) . . . . ?
C89 C90 C91 C92 0.3(19) . . . . ?
C90 C91 C92 C87 1.3(19) . . . . ?
C92 C87 C88 C89 7.1(15) . . . . ?
C93 C86 C87 C88 73.4(11) . . . . ?
C93 C86 C87 C92 -110.9(10) . . . . ?
C93 C86 C99 C100 11.4(12) . . . . ?
C93 C86 C99 C104 -175.2(8) . . . . ?
C93 C94 C95 C96 3.2(15) . . . . ?
C94 C93 C98 C97 -5.7(15) . . . . ?
C94 C95 C96 C97 -0.8(15) . . . . ?
C95 C96 C97 C98 -4.9(15) . . . . ?
C96 C97 C98 C93 8.3(16) . . . . ?
C98 C93 C94 C95 -0.2(14) . . . . ?
C99 C86 C87 C88 -162.3(9) . . . . ?
C99 C86 C87 C92 13.4(13) . . . . ?
C99 C86 C93 C94 94.3(10) . . . . ?
C99 C86 C93 C98 -89.5(11) . . . . ?
C99 C100 C101 C102 6.9(18) . . . . ?
C100 C99 C104 C103 -7.1(15) . . . . ?
C100 C101 C102 C103 -7.2(18) . . . . ?
C101 C102 C103 C104 0.4(16) . . . . ?
C102 C103 C104 C99 6.4(18) . . . . ?
C104 C99 C100 C101 1.3(14) . . . . ?
C200 C201 C202 C203 92.7(11) . . . . ?
C201 C202 C203 C204 -85.7(13) . . . . ?
C202 C203 C204 C205 128.3(13) . . . . ?
C300 C301 C302 C303 8(2) . . . . ?
C301 C302 C303 C304 148.9(16) . . . . ?
C302 C303 C304 C305 111.4(16) . . . . ?
C210 C211 C212 C213 -110.6(12) . . . . ?
C211 C212 C213 C214 -131.9(15) . . . . ?
C212 C213 C214 C215 -177.9(16) . . . . ?
C310 C311 C312 C313 170.2(17) . . . . ?
C311 C312 C313 C314 -144.8(16) . . . . ?
C312 C313 C314 C315 133.8(15) . . . . ?
