#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/78/4317856.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_4317856
loop_
_publ_author_name
'Yi-Zhen Hu'
'Charles Chamchoumis'
'Janusz S. Grebowicz'
'Randolph P. Thummel'
_publ_section_title
;
 Unique 2:1 Complex with a trans-Chelating Bis-Pyridine Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2296
_journal_page_last               2300
_journal_paper_doi               10.1021/ic010965z
_journal_volume                  41
_journal_year                    2002
_chemical_formula_moiety         'C40 H24 N4 Pd 2+, 2 B F4 -, 1.5 H2 O'
_chemical_formula_sum            'C40 H27 B2 F8 N4 O1.5 Pd'
_chemical_formula_weight         867.68
_chemical_name_systematic
;
   ?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'I -2ya'
_symmetry_space_group_name_H-M   'I 1 a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 112.105(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.8098(12)
_cell_length_b                   12.1354(6)
_cell_length_c                   28.9445(15)
_cell_measurement_reflns_used    5371
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      23.50
_cell_measurement_theta_min      1.52
_cell_volume                     7423.1(7)
_computing_cell_refinement       'Bruker SAINT software (Bruker, 1999)'
_computing_data_collection       'Siemens SMART software (Siemens, 1996)'
_computing_data_reduction        'Bruker SAINT software (Bruker, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 1K
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0203
_diffrn_reflns_av_sigmaI/netI    0.0221
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            17206
_diffrn_reflns_theta_full        23.50
_diffrn_reflns_theta_max         23.50
_diffrn_reflns_theta_min         1.52
_diffrn_standards_decay_%        0.0
_exptl_absorpt_coefficient_mu    0.581
_exptl_absorpt_correction_T_max  0.8917
_exptl_absorpt_correction_T_min  0.8353
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'Prismatic block'
_exptl_crystal_F_000             3480
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.778
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.068
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.32(3)
_refine_ls_extinction_coef       0.00003(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     916
_refine_ls_number_reflns         10242
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.043
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0366
_refine_ls_shift/su_max          0.687
_refine_ls_shift/su_mean         0.095
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0594P)²+18.3726P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0953
_refine_ls_wR_factor_ref         0.1047
_reflns_number_gt                8395
_reflns_number_total             10772
_reflns_threshold_expression     >4sigma(I)
_cod_data_source_file            ic010965z.cif
_cod_data_source_block           k604
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_formula_sum        'C40 H27 B2 N4 O1.5 F8 Pd'
_cod_database_code               4317856
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x+1/2, -y, z'
'x+1/2, y+1/2, z+1/2'
'x+1, -y+1/2, z+1/2'
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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.562910(15) 0.59047(3) 0.623586(13) 0.03146(14) Uani 1 1 d . . .
N1 N 0.4904(3) 0.6903(5) 0.6236(3) 0.0374(17) Uani 1 1 d . . .
C2 C 0.4896(4) 0.7317(6) 0.6670(3) 0.041(2) Uani 1 1 d . . .
H2 H 0.5236 0.7170 0.6970 0.049 Uiso 1 1 calc R . .
C3 C 0.4405(5) 0.7937(7) 0.6676(4) 0.049(2) Uani 1 1 d . . .
H3 H 0.4417 0.8239 0.6979 0.058 Uiso 1 1 calc R . .
C4 C 0.3890(4) 0.8129(6) 0.6247(4) 0.046(2) Uani 1 1 d . . .
H4 H 0.3537 0.8516 0.6255 0.056 Uiso 1 1 calc R . .
C5 C 0.3903(5) 0.7748(7) 0.5813(4) 0.053(2) Uani 1 1 d . . .
H5 H 0.3564 0.7906 0.5513 0.064 Uiso 1 1 calc R . .
C6 C 0.4411(4) 0.7128(6) 0.5803(3) 0.039(2) Uani 1 1 d . . .
C7 C 0.4455(4) 0.6771(6) 0.5348(3) 0.046(2) Uani 1 1 d . . .
C8 C 0.4475(4) 0.6525(7) 0.4953(3) 0.054(2) Uani 1 1 d . . .
C9 C 0.4514(4) 0.6128(8) 0.4489(3) 0.046(2) Uani 1 1 d . . .
C10 C 0.4058(5) 0.6454(7) 0.4040(3) 0.059(3) Uani 1 1 d . . .
H10 H 0.3724 0.6914 0.4035 0.071 Uiso 1 1 calc R . .
C11 C 0.4094(5) 0.6103(8) 0.3596(4) 0.062(3) Uani 1 1 d . . .
H11 H 0.3789 0.6339 0.3291 0.075 Uiso 1 1 calc R . .
C12 C 0.4569(4) 0.5415(8) 0.3598(3) 0.054(2) Uani 1 1 d . . .
H12 H 0.4585 0.5151 0.3297 0.065 Uiso 1 1 calc R . .
C13 C 0.5026(4) 0.5118(7) 0.4049(3) 0.054(2) Uani 1 1 d . . .
H13 H 0.5364 0.4672 0.4053 0.065 Uiso 1 1 calc R . .
C14 C 0.4998(4) 0.5458(6) 0.4496(3) 0.042(2) Uani 1 1 d . . .
C15 C 0.5502(4) 0.5154(6) 0.4965(3) 0.0396(19) Uani 1 1 d . . .
C16 C 0.5891(4) 0.4877(6) 0.5352(3) 0.0392(18) Uani 1 1 d . . .
C17 C 0.6377(4) 0.4514(7) 0.5820(3) 0.042(2) Uani 1 1 d . . .
C18 C 0.6846(4) 0.3783(7) 0.5831(3) 0.047(2) Uani 1 1 d . . .
H18 H 0.6863 0.3529 0.5529 0.057 Uiso 1 1 calc R . .
C19 C 0.7280(4) 0.3429(6) 0.6265(4) 0.053(2) Uani 1 1 d . . .
H19 H 0.7594 0.2926 0.6267 0.063 Uiso 1 1 calc R . .
C20 C 0.7259(4) 0.3818(7) 0.6714(3) 0.046(2) Uani 1 1 d . . .
H20 H 0.7558 0.3587 0.7022 0.055 Uiso 1 1 calc R . .
C21 C 0.6773(3) 0.4572(6) 0.6688(3) 0.0386(18) Uani 1 1 d . . .
H21 H 0.6752 0.4850 0.6984 0.046 Uiso 1 1 calc R . .
N22 N 0.6341(3) 0.4898(5) 0.6246(2) 0.0358(16) Uani 1 1 d . . .
N23 N 0.6160(3) 0.7258(5) 0.6241(2) 0.0337(16) Uani 1 1 d . . .
C24 C 0.6167(4) 0.7668(6) 0.5815(3) 0.043(2) Uani 1 1 d . . .
H24 H 0.5923 0.7317 0.5514 0.052 Uiso 1 1 calc R . .
C25 C 0.6511(5) 0.8571(8) 0.5795(4) 0.059(3) Uani 1 1 d . . .
H25 H 0.6508 0.8830 0.5488 0.071 Uiso 1 1 calc R . .
C26 C 0.6869(5) 0.9107(6) 0.6237(4) 0.053(3) Uani 1 1 d . . .
H26 H 0.7112 0.9730 0.6234 0.064 Uiso 1 1 calc R . .
C27 C 0.6860(4) 0.8705(6) 0.6682(3) 0.048(2) Uani 1 1 d . . .
H27 H 0.7090 0.9064 0.6984 0.058 Uiso 1 1 calc R . .
C28 C 0.6508(3) 0.7763(6) 0.6682(3) 0.0364(17) Uani 1 1 d . . .
C29 C 0.6530(4) 0.7292(6) 0.7132(3) 0.0408(18) Uani 1 1 d . . .
C30 C 0.6554(4) 0.6893(6) 0.7521(3) 0.044(2) Uani 1 1 d . . .
C31 C 0.6598(4) 0.6367(7) 0.7980(3) 0.044(2) Uani 1 1 d . . .
C32 C 0.6964(5) 0.6859(8) 0.8443(3) 0.067(3) Uani 1 1 d . . .
H32 H 0.7177 0.7530 0.8461 0.081 Uiso 1 1 calc R . .
C33 C 0.6993(5) 0.6306(13) 0.8865(4) 0.081(4) Uani 1 1 d . . .
H33 H 0.7246 0.6604 0.9176 0.097 Uiso 1 1 calc R . .
C34 C 0.6674(5) 0.5343(10) 0.8858(4) 0.068(3) Uani 1 1 d . . .
H34 H 0.6717 0.4992 0.9159 0.082 Uiso 1 1 calc R . .
C35 C 0.6292(4) 0.4896(7) 0.8412(3) 0.048(2) Uani 1 1 d . . .
H35 H 0.6063 0.4249 0.8406 0.058 Uiso 1 1 calc R . .
C36 C 0.6246(4) 0.5406(6) 0.7964(3) 0.0402(19) Uani 1 1 d . . .
C37 C 0.5863(4) 0.4917(6) 0.7496(3) 0.040(2) Uani 1 1 d . . .
C38 C 0.5534(4) 0.4536(6) 0.7110(3) 0.0392(18) Uani 1 1 d . . .
C39 C 0.5136(4) 0.4043(5) 0.6644(3) 0.036(2) Uani 1 1 d . . .
C40 C 0.4780(4) 0.3093(6) 0.6640(3) 0.049(2) Uani 1 1 d . . .
H40 H 0.4812 0.2758 0.6941 0.058 Uiso 1 1 calc R . .
C41 C 0.4386(5) 0.2658(7) 0.6196(4) 0.063(3) Uani 1 1 d . . .
H41 H 0.4140 0.2030 0.6185 0.076 Uiso 1 1 calc R . .
C42 C 0.4363(4) 0.3178(7) 0.5760(3) 0.055(2) Uani 1 1 d . . .
H42 H 0.4096 0.2912 0.5446 0.066 Uiso 1 1 calc R . .
C43 C 0.4737(5) 0.4088(6) 0.5800(4) 0.047(2) Uani 1 1 d . . .
H43 H 0.4733 0.4413 0.5504 0.056 Uiso 1 1 calc R . .
N44 N 0.5097(3) 0.4528(6) 0.6222(3) 0.0380(16) Uani 1 1 d . . .
Pd2 Pd 0.438696(15) 0.08011(3) 0.376387(13) 0.03316(15) Uani 1 1 d . . .
N45 N 0.3850(3) 0.2142(5) 0.3757(3) 0.0387(17) Uani 1 1 d . . .
C46 C 0.3869(5) 0.2591(7) 0.4182(3) 0.052(2) Uani 1 1 d . . .
H46 H 0.4126 0.2262 0.4485 0.063 Uiso 1 1 calc R . .
C47 C 0.3527(5) 0.3519(6) 0.4195(3) 0.052(2) Uani 1 1 d . . .
H47 H 0.3540 0.3807 0.4500 0.062 Uiso 1 1 calc R . .
C48 C 0.3162(4) 0.4019(6) 0.3745(4) 0.054(3) Uani 1 1 d . . .
H48 H 0.2933 0.4663 0.3742 0.064 Uiso 1 1 calc R . .
C49 C 0.3142(4) 0.3567(6) 0.3311(3) 0.045(2) Uani 1 1 d . . .
H49 H 0.2902 0.3900 0.3005 0.054 Uiso 1 1 calc R . .
C50 C 0.3472(4) 0.2630(6) 0.3323(3) 0.0384(18) Uani 1 1 d . . .
C51 C 0.3443(4) 0.2058(6) 0.2870(3) 0.0415(18) Uani 1 1 d . . .
C52 C 0.3392(4) 0.1674(6) 0.2483(3) 0.0383(18) Uani 1 1 d . . .
C53 C 0.3377(4) 0.1179(7) 0.2023(3) 0.0442(19) Uani 1 1 d . . .
C54 C 0.2993(4) 0.1642(7) 0.1568(3) 0.052(2) Uani 1 1 d . . .
H54 H 0.2763 0.2285 0.1569 0.063 Uiso 1 1 calc R . .
C55 C 0.2939(4) 0.1188(8) 0.1116(3) 0.051(2) Uani 1 1 d . . .
H55 H 0.2665 0.1500 0.0814 0.061 Uiso 1 1 calc R . .
C56 C 0.3292(4) 0.0275(7) 0.1115(3) 0.048(2) Uani 1 1 d . . .
H56 H 0.3270 -0.0045 0.0813 0.057 Uiso 1 1 calc R . .
C57 C 0.3683(4) -0.0171(7) 0.1569(3) 0.051(2) Uani 1 1 d . . .
H57 H 0.3928 -0.0793 0.1567 0.061 Uiso 1 1 calc R . .
C58 C 0.3725(4) 0.0257(6) 0.2017(3) 0.0371(18) Uani 1 1 d . . .
C59 C 0.4143(4) -0.0206(6) 0.2480(3) 0.0398(19) Uani 1 1 d . . .
C60 C 0.4470(4) -0.0570(6) 0.2881(3) 0.045(2) Uani 1 1 d . . .
C61 C 0.4886(4) -0.1047(6) 0.3338(3) 0.042(2) Uani 1 1 d . . .
C62 C 0.5218(4) -0.1997(6) 0.3340(3) 0.049(2) Uani 1 1 d . . .
H62 H 0.5181 -0.2346 0.3041 0.058 Uiso 1 1 calc R . .
C63 C 0.5613(5) -0.2430(7) 0.3802(4) 0.051(2) Uani 1 1 d . . .
H63 H 0.5846 -0.3074 0.3812 0.061 Uiso 1 1 calc R . .
C64 C 0.5663(4) -0.1923(7) 0.4239(4) 0.056(2) Uani 1 1 d . . .
H64 H 0.5932 -0.2213 0.4547 0.067 Uiso 1 1 calc R . .
C65 C 0.5318(4) -0.0988(7) 0.4221(4) 0.046(2) Uani 1 1 d . . .
H65 H 0.5352 -0.0645 0.4521 0.055 Uiso 1 1 calc R . .
N66 N 0.4916(3) -0.0529(5) 0.3770(2) 0.0359(15) Uani 1 1 d . . .
N67 N 0.5089(3) 0.1811(5) 0.3757(3) 0.0329(17) Uani 1 1 d . . .
C68 C 0.5095(5) 0.2210(7) 0.3335(4) 0.043(2) Uani 1 1 d . . .
H68 H 0.4754 0.2033 0.3039 0.051 Uiso 1 1 calc R . .
C69 C 0.5575(4) 0.2877(7) 0.3299(4) 0.046(2) Uani 1 1 d . . .
H69 H 0.5563 0.3132 0.2989 0.055 Uiso 1 1 calc R . .
C70 C 0.6069(5) 0.3147(7) 0.3738(4) 0.053(2) Uani 1 1 d . . .
H70 H 0.6396 0.3606 0.3729 0.064 Uiso 1 1 calc R . .
C71 C 0.6084(4) 0.2742(6) 0.4194(3) 0.042(2) Uani 1 1 d . . .
H71 H 0.6425 0.2894 0.4494 0.051 Uiso 1 1 calc R . .
C72 C 0.5569(4) 0.2099(6) 0.4186(3) 0.041(2) Uani 1 1 d . . .
C73 C 0.5524(4) 0.1736(6) 0.4647(3) 0.045(2) Uani 1 1 d . . .
C74 C 0.5515(4) 0.1455(5) 0.5040(3) 0.0393(19) Uani 1 1 d . . .
C75 C 0.5475(4) 0.1161(7) 0.5494(3) 0.042(2) Uani 1 1 d . . .
C76 C 0.5946(4) 0.1448(8) 0.5957(3) 0.061(3) Uani 1 1 d . . .
H76 H 0.6293 0.1873 0.5965 0.073 Uiso 1 1 calc R . .
C77 C 0.5905(5) 0.1120(9) 0.6392(4) 0.065(3) Uani 1 1 d . . .
H77 H 0.6223 0.1333 0.6695 0.078 Uiso 1 1 calc R . .
C78 C 0.5428(6) 0.0505(9) 0.6402(4) 0.073(3) Uani 1 1 d . . .
H78 H 0.5413 0.0311 0.6712 0.087 Uiso 1 1 calc R . .
C79 C 0.4957(5) 0.0145(7) 0.5975(4) 0.061(3) Uani 1 1 d . . .
H79 H 0.4636 -0.0321 0.5992 0.073 Uiso 1 1 calc R . .
C80 C 0.4963(4) 0.0487(7) 0.5507(3) 0.047(2) Uani 1 1 d . . .
C81 C 0.4496(5) 0.0104(7) 0.5045(4) 0.055(3) Uani 1 1 d . . .
C82 C 0.4103(4) -0.0150(6) 0.4658(4) 0.049(2) Uani 1 1 d . . .
C83 C 0.3623(4) -0.0513(6) 0.4207(3) 0.0377(18) Uani 1 1 d . . .
C84 C 0.3125(4) -0.1163(7) 0.4218(3) 0.046(2) Uani 1 1 d . . .
H84 H 0.3084 -0.1345 0.4520 0.056 Uiso 1 1 calc R . .
C85 C 0.2688(4) -0.1532(6) 0.3760(4) 0.053(2) Uani 1 1 d . . .
H85 H 0.2348 -0.1983 0.3749 0.063 Uiso 1 1 calc R . .
C86 C 0.2757(4) -0.1240(8) 0.3340(4) 0.061(3) Uani 1 1 d . . .
H86 H 0.2467 -0.1499 0.3033 0.073 Uiso 1 1 calc R . .
C87 C 0.3235(4) -0.0581(8) 0.3347(3) 0.053(2) Uani 1 1 d . . .
H87 H 0.3261 -0.0382 0.3041 0.063 Uiso 1 1 calc R . .
N88 N 0.3678(3) -0.0194(5) 0.3772(3) 0.0403(17) Uani 1 1 d . . .
B1 B 0.23391(12) -0.0833(2) 0.52539(10) 0.0473(17) Uiso 1 1 d G . .
F1 F 0.18457(16) -0.0151(3) 0.50302(12) 0.0819(14) Uani 1 1 d G . .
F2 F 0.2328(2) -0.1176(3) 0.56942(12) 0.0932(16) Uani 1 1 d G . .
F3 F 0.2296(2) -0.1714(3) 0.49580(15) 0.113(2) Uani 1 1 d G . .
F4 F 0.28864(14) -0.0295(3) 0.53332(17) 0.108(2) Uani 1 1 d G . .
B2 B 0.2154(3) 0.4267(4) 0.46723(19) 0.057 Uiso 0.616(9) 1 d PG A 1
F5 F 0.1987(5) 0.3362(6) 0.4865(3) 0.1032(14) Uiso 0.616(9) 1 d PG A 1
F6 F 0.1979(5) 0.4143(7) 0.41749(19) 0.1032(14) Uiso 0.616(9) 1 d PG A 1
F7 F 0.1862(4) 0.5159(6) 0.4765(3) 0.1032(14) Uiso 0.616(9) 1 d PG A 1
F8 F 0.2787(2) 0.4408(8) 0.4883(3) 0.1032(14) Uiso 0.616(9) 1 d PG A 1
B2' B 0.2052(4) 0.4227(7) 0.4736(3) 0.057 Uiso 0.384(9) 1 d PG A 2
F5' F 0.1770(6) 0.3526(10) 0.4950(5) 0.1032(14) Uiso 0.384(9) 1 d PG A 2
F6' F 0.1685(6) 0.4348(11) 0.4248(4) 0.1032(14) Uiso 0.384(9) 1 d PG A 2
F7' F 0.2130(7) 0.5216(8) 0.4965(5) 0.1032(14) Uiso 0.384(9) 1 d PG A 2
F8' F 0.2621(5) 0.3822(12) 0.4779(5) 0.1032(14) Uiso 0.384(9) 1 d PG A 2
B3 B 0.4034(3) 0.4315(5) 0.2127(2) 0.052 Uiso 0.533(12) 1 d PG B 1
F9 F 0.4296(4) 0.3331(6) 0.2308(4) 0.0926(11) Uiso 0.533(12) 1 d PG B 1
F10 F 0.4070(6) 0.4490(7) 0.1678(2) 0.0926(11) Uiso 0.533(12) 1 d PG B 1
F11 F 0.3421(3) 0.4318(7) 0.2077(4) 0.0926(11) Uiso 0.533(12) 1 d PG B 1
F12 F 0.4347(4) 0.5123(7) 0.2445(3) 0.0926(11) Uiso 0.533(12) 1 d PG B 1
B3' B 0.3904(3) 0.4433(6) 0.2199(3) 0.052 Uiso 0.467(12) 1 d PG B 2
F9' F 0.4345(4) 0.3660(9) 0.2422(4) 0.0926(11) Uiso 0.467(12) 1 d PG B 2
F10' F 0.3760(6) 0.4409(9) 0.1702(2) 0.0926(11) Uiso 0.467(12) 1 d PG B 2
F11' F 0.3377(4) 0.4225(8) 0.2292(5) 0.0926(11) Uiso 0.467(12) 1 d PG B 2
F12' F 0.4130(6) 0.5438(7) 0.2378(4) 0.0926(11) Uiso 0.467(12) 1 d PG B 2
B4 B 0.1867(3) 0.6106(4) 0.2786(2) 0.052 Uiso 0.60 1 d PG C 1
F13 F 0.2173(4) 0.6171(7) 0.3285(2) 0.086(4) Uiso 0.60 1 d PG C 1
F14 F 0.1689(4) 0.7125(5) 0.2599(3) 0.096(3) Uiso 0.60 1 d PG C 1
F15 F 0.2257(4) 0.5668(7) 0.2581(3) 0.110(3) Uiso 0.60 1 d PG C 1
F16 F 0.1350(4) 0.5462(8) 0.2679(4) 0.168(5) Uiso 0.60 1 d PG C 1
B4' B 0.1921(4) 0.6029(7) 0.2775(3) 0.052 Uiso 0.40 1 d PG D 2
F13' F 0.2317(6) 0.6221(12) 0.3249(4) 0.098(7) Uiso 0.40 1 d PG D 2
F14' F 0.2190(6) 0.6386(12) 0.2459(5) 0.127(5) Uiso 0.40 1 d PG D 2
F15' F 0.1806(6) 0.4937(7) 0.2709(5) 0.109(5) Uiso 0.40 1 d PG D 2
F16' F 0.1371(5) 0.6570(10) 0.2681(5) 0.113(5) Uiso 0.40 1 d PG D 2
O1 O 0.3171(3) 0.1814(5) 0.5063(2) 0.086(2) Uani 1 1 d . . .
O2 O 0.0539(4) 0.3876(8) 0.2683(3) 0.090(3) Uiso 0.80 1 d P . .
O2' O 0.0488(16) 0.426(3) 0.2864(14) 0.091(10) Uiso 0.20 1 d P . .
O3 O 0.3244(6) 0.6854(12) 0.2239(5) 0.106(4) Uiso 0.60 1 d P . .
O3' O 0.3121(10) 0.7074(17) 0.2455(8) 0.102(6) Uiso 0.40 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
N22 Pd1 N23 90.9(2) . . ?
N22 Pd1 N1 178.8(3) . . ?
N23 Pd1 N1 90.0(3) . . ?
N22 Pd1 N44 88.5(3) . . ?
N23 Pd1 N44 179.1(3) . . ?
N1 Pd1 N44 90.6(2) . . ?
C6 N1 C2 118.9(7) . . ?
C6 N1 Pd1 120.4(6) . . ?
C2 N1 Pd1 120.7(6) . . ?
C3 C2 N1 121.1(9) . . ?
C2 C3 C4 120.8(9) . . ?
C5 C4 C3 118.3(9) . . ?
C4 C5 C6 121.0(10) . . ?
N1 C6 C5 119.7(8) . . ?
N1 C6 C7 117.9(7) . . ?
C5 C6 C7 122.2(8) . . ?
C8 C7 C6 176.3(8) . . ?
C7 C8 C9 175.0(9) . . ?
C14 C9 C10 120.1(8) . . ?
C14 C9 C8 120.8(8) . . ?
C10 C9 C8 119.1(9) . . ?
C11 C10 C9 119.9(9) . . ?
C10 C11 C12 120.6(8) . . ?
C13 C12 C11 118.6(9) . . ?
C14 C13 C12 121.7(9) . . ?
C9 C14 C13 119.0(7) . . ?
C9 C14 C15 121.0(7) . . ?
C13 C14 C15 119.9(8) . . ?
C16 C15 C14 176.9(9) . . ?
C15 C16 C17 178.4(9) . . ?
N22 C17 C18 120.9(7) . . ?
N22 C17 C16 117.4(7) . . ?
C18 C17 C16 121.7(8) . . ?
C19 C18 C17 121.2(8) . . ?
C18 C19 C20 119.3(8) . . ?
C19 C20 C21 117.9(8) . . ?
N22 C21 C20 121.2(7) . . ?
C17 N22 C21 119.5(7) . . ?
C17 N22 Pd1 121.3(5) . . ?
C21 N22 Pd1 119.1(5) . . ?
C24 N23 C28 119.4(7) . . ?
C24 N23 Pd1 120.4(6) . . ?
C28 N23 Pd1 120.2(5) . . ?
C25 C24 N23 123.0(9) . . ?
C24 C25 C26 119.0(9) . . ?
C27 C26 C25 118.8(8) . . ?
C26 C27 C28 119.8(8) . . ?
N23 C28 C29 119.3(6) . . ?
N23 C28 C27 120.0(7) . . ?
C29 C28 C27 120.7(7) . . ?
C30 C29 C28 179.5(9) . . ?
C29 C30 C31 177.1(9) . . ?
C36 C31 C30 119.7(7) . . ?
C36 C31 C32 120.4(8) . . ?
C30 C31 C32 119.8(8) . . ?
C33 C32 C31 116.7(9) . . ?
C34 C33 C32 123.7(10) . . ?
C35 C34 C33 119.8(10) . . ?
C34 C35 C36 119.8(9) . . ?
C31 C36 C35 119.4(7) . . ?
C31 C36 C37 120.7(7) . . ?
C35 C36 C37 119.8(8) . . ?
C38 C37 C36 177.9(9) . . ?
C37 C38 C39 178.5(9) . . ?
N44 C39 C40 121.0(7) . . ?
N44 C39 C38 118.5(7) . . ?
C40 C39 C38 120.4(8) . . ?
C41 C40 C39 119.8(8) . . ?
C42 C41 C40 117.7(8) . . ?
C43 C42 C41 118.5(8) . . ?
N44 C43 C42 124.1(9) . . ?
C43 N44 C39 118.8(7) . . ?
C43 N44 Pd1 120.7(6) . . ?
C39 N44 Pd1 120.4(5) . . ?
N66 Pd2 N88 90.0(3) . . ?
N66 Pd2 N67 90.7(2) . . ?
N88 Pd2 N67 179.3(3) . . ?
N66 Pd2 N45 179.9(3) . . ?
N88 Pd2 N45 89.8(2) . . ?
N67 Pd2 N45 89.5(3) . . ?
C46 N45 C50 117.6(7) . . ?
C46 N45 Pd2 120.6(6) . . ?
C50 N45 Pd2 121.8(5) . . ?
N45 C46 C47 122.6(8) . . ?
C48 C47 C46 118.3(8) . . ?
C49 C48 C47 119.4(8) . . ?
C50 C49 C48 119.4(8) . . ?
C49 C50 N45 122.6(8) . . ?
C49 C50 C51 122.6(7) . . ?
N45 C50 C51 114.8(6) . . ?
C52 C51 C50 174.3(8) . . ?
C51 C52 C53 175.9(9) . . ?
C54 C53 C58 118.4(8) . . ?
C54 C53 C52 119.3(8) . . ?
C58 C53 C52 122.3(7) . . ?
C53 C54 C55 122.3(8) . . ?
C54 C55 C56 118.7(8) . . ?
C55 C56 C57 118.8(8) . . ?
C58 C57 C56 122.7(8) . . ?
C57 C58 C53 119.0(7) . . ?
C57 C58 C59 121.5(8) . . ?
C53 C58 C59 119.4(7) . . ?
C60 C59 C58 176.0(9) . . ?
C59 C60 C61 175.4(9) . . ?
C62 C61 N66 122.5(8) . . ?
C62 C61 C60 121.0(8) . . ?
N66 C61 C60 116.4(7) . . ?
C61 C62 C63 118.2(8) . . ?
C64 C63 C62 120.7(8) . . ?
C65 C64 C63 119.2(9) . . ?
C64 C65 N66 122.0(9) . . ?
C61 N66 C65 117.2(7) . . ?
C61 N66 Pd2 122.2(5) . . ?
C65 N66 Pd2 120.5(6) . . ?
C68 N67 C72 117.8(8) . . ?
C68 N67 Pd2 121.0(6) . . ?
C72 N67 Pd2 121.2(5) . . ?
N67 C68 C69 124.3(9) . . ?
C70 C69 C68 117.4(9) . . ?
C69 C70 C71 120.5(9) . . ?
C72 C71 C70 117.1(8) . . ?
N67 C72 C71 122.8(8) . . ?
N67 C72 C73 116.9(7) . . ?
C71 C72 C73 120.3(8) . . ?
C74 C73 C72 176.9(9) . . ?
C73 C74 C75 177.0(9) . . ?
C74 C75 C76 122.4(8) . . ?
C74 C75 C80 120.7(7) . . ?
C76 C75 C80 116.9(8) . . ?
C77 C76 C75 121.1(9) . . ?
C78 C77 C76 121.8(10) . . ?
C77 C78 C79 122.1(10) . . ?
C78 C79 C80 118.8(10) . . ?
C79 C80 C75 119.3(8) . . ?
C79 C80 C81 121.5(9) . . ?
C75 C80 C81 119.0(8) . . ?
C82 C81 C80 176.3(10) . . ?
C81 C82 C83 176.5(9) . . ?
N88 C83 C84 122.7(7) . . ?
N88 C83 C82 116.8(7) . . ?
C84 C83 C82 120.5(7) . . ?
C83 C84 C85 117.2(8) . . ?
C86 C85 C84 119.5(8) . . ?
C85 C86 C87 121.3(9) . . ?
C86 C87 N88 122.9(9) . . ?
C87 N88 C83 116.4(7) . . ?
C87 N88 Pd2 121.6(6) . . ?
C83 N88 Pd2 122.0(5) . . ?
F2 B1 F1 109.5 . . ?
F2 B1 F4 109.5 . . ?
F1 B1 F4 109.6 . . ?
F2 B1 F3 109.4 . . ?
F1 B1 F3 109.5 . . ?
F4 B1 F3 109.4 . . ?
F8 B2 F6 109.5 . . ?
F8 B2 F7 109.4 . . ?
F6 B2 F7 109.4 . . ?
F8 B2 F5 109.6 . . ?
F6 B2 F5 109.5 . . ?
F7 B2 F5 109.5 . . ?
F7' B2' F8' 109.4 . . ?
F7' B2' F5' 109.5 . . ?
F8' B2' F5' 109.6 . . ?
F7' B2' F6' 109.4 . . ?
F8' B2' F6' 109.5 . . ?
F5' B2' F6' 109.4 . . ?
F10 B3 F11 109.4 . . ?
F10 B3 F12 109.5 . . ?
F11 B3 F12 109.4 . . ?
F10 B3 F9 109.5 . . ?
F11 B3 F9 109.5 . . ?
F12 B3 F9 109.6 . . ?
F10' B3' F12' 109.5 . . ?
F10' B3' F11' 109.4 . . ?
F12' B3' F11' 109.4 . . ?
F10' B3' F9' 109.5 . . ?
F12' B3' F9' 109.6 . . ?
F11' B3' F9' 109.5 . . ?
F13 B4 F15 109.5 . . ?
F13 B4 F14 109.4 . . ?
F15 B4 F14 109.4 . . ?
F13 B4 F16 109.6 . . ?
F15 B4 F16 109.4 . . ?
F14 B4 F16 109.5 . . ?
F13' B4' F16' 109.6 . . ?
F13' B4' F15' 109.5 . . ?
F16' B4' F15' 109.4 . . ?
F13' B4' F14' 109.5 . . ?
F16' B4' F14' 109.4 . . ?
F15' B4' F14' 109.4 . . ?
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 N22 2.024(7) . ?
Pd1 N23 2.038(6) . ?
Pd1 N1 2.050(7) . ?
Pd1 N44 2.057(7) . ?
N1 C6 1.361(10) . ?
N1 C2 1.359(11) . ?
C2 C3 1.356(12) . ?
C3 C4 1.369(12) . ?
C4 C5 1.351(13) . ?
C5 C6 1.391(12) . ?
C6 C7 1.425(12) . ?
C7 C8 1.198(11) . ?
C8 C9 1.460(13) . ?
C9 C14 1.365(13) . ?
C9 C10 1.384(12) . ?
C10 C11 1.383(14) . ?
C11 C12 1.368(14) . ?
C12 C13 1.377(11) . ?
C13 C14 1.383(11) . ?
C14 C15 1.457(11) . ?
C15 C16 1.186(10) . ?
C16 C17 1.459(10) . ?
C17 N22 1.347(10) . ?
C17 C18 1.383(11) . ?
C18 C19 1.343(12) . ?
C19 C20 1.400(12) . ?
C20 C21 1.417(11) . ?
C21 N22 1.347(9) . ?
N23 C24 1.337(10) . ?
N23 C28 1.366(9) . ?
C24 C25 1.362(12) . ?
C25 C26 1.392(13) . ?
C26 C27 1.384(13) . ?
C27 C28 1.397(11) . ?
C28 C29 1.406(11) . ?
C29 C30 1.209(11) . ?
C30 C31 1.442(12) . ?
C31 C36 1.407(12) . ?
C31 C32 1.418(11) . ?
C32 C33 1.372(15) . ?
C33 C34 1.374(17) . ?
C34 C35 1.368(14) . ?
C35 C36 1.407(12) . ?
C36 C37 1.435(11) . ?
C37 C38 1.181(11) . ?
C38 C39 1.442(12) . ?
C39 N44 1.329(10) . ?
C39 C40 1.408(11) . ?
C40 C41 1.365(13) . ?
C41 C42 1.394(14) . ?
C42 C43 1.374(11) . ?
C43 N44 1.302(11) . ?
Pd2 N66 2.012(7) . ?
Pd2 N88 2.026(7) . ?
Pd2 N67 2.022(7) . ?
Pd2 N45 2.032(7) . ?
N45 C46 1.330(11) . ?
N45 C50 1.364(10) . ?
C46 C47 1.379(12) . ?
C47 C48 1.394(12) . ?
C48 C49 1.353(13) . ?
C49 C50 1.357(10) . ?
C50 C51 1.462(11) . ?
C51 C52 1.179(10) . ?
C52 C53 1.448(12) . ?
C53 C54 1.397(12) . ?
C53 C58 1.376(12) . ?
C54 C55 1.381(12) . ?
C55 C56 1.371(12) . ?
C56 C57 1.389(11) . ?
C57 C58 1.367(11) . ?
C58 C59 1.434(11) . ?
C59 C60 1.202(11) . ?
C60 C61 1.430(12) . ?
C61 C62 1.378(11) . ?
C61 N66 1.377(11) . ?
C62 C63 1.402(13) . ?
C63 C64 1.372(14) . ?
C64 C65 1.372(11) . ?
C65 N66 1.397(10) . ?
N67 C68 1.318(11) . ?
N67 C72 1.356(10) . ?
C68 C69 1.397(12) . ?
C69 C70 1.381(13) . ?
C70 C71 1.398(13) . ?
C71 C72 1.402(12) . ?
C72 C73 1.446(12) . ?
C73 C74 1.194(11) . ?
C74 C75 1.399(12) . ?
C75 C76 1.410(12) . ?
C75 C80 1.437(13) . ?
C76 C77 1.355(14) . ?
C77 C78 1.328(16) . ?
C78 C79 1.367(14) . ?
C79 C80 1.423(13) . ?
C80 C81 1.437(13) . ?
C81 C82 1.184(12) . ?
C82 C83 1.421(12) . ?
C83 N88 1.366(10) . ?
C83 C84 1.394(12) . ?
C84 C85 1.398(12) . ?
C85 C86 1.332(13) . ?
C86 C87 1.345(13) . ?
C87 N88 1.350(10) . ?
B1 F2 1.3499 . ?
B1 F1 1.3499 . ?
B1 F4 1.3501 . ?
B1 F3 1.3501 . ?
B2 F8 1.3499 . ?
B2 F6 1.3499 . ?
B2 F7 1.3500 . ?
B2 F5 1.3501 . ?
B2' F7' 1.3500 . ?
B2' F8' 1.3500 . ?
B2' F5' 1.3500 . ?
B2' F6' 1.3501 . ?
B3 F10 1.3498 . ?
B3 F11 1.3499 . ?
B3 F12 1.3501 . ?
B3 F9 1.3501 . ?
B3' F10' 1.3499 . ?
B3' F12' 1.3500 . ?
B3' F11' 1.3501 . ?
B3' F9' 1.3501 . ?
B4 F13 1.3499 . ?
B4 F15 1.3499 . ?
B4 F14 1.3500 . ?
B4 F16 1.3501 . ?
B4' F13' 1.3498 . ?
B4' F16' 1.3498 . ?
B4' F15' 1.3500 . ?
B4' F14' 1.3501 . ?
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
N22 Pd1 N1 C6 -121(14) . . . . ?
N23 Pd1 N1 C6 98.6(6) . . . . ?
N44 Pd1 N1 C6 -80.8(6) . . . . ?
N22 Pd1 N1 C2 56(15) . . . . ?
N23 Pd1 N1 C2 -84.0(6) . . . . ?
N44 Pd1 N1 C2 96.7(6) . . . . ?
C6 N1 C2 C3 0.5(11) . . . . ?
Pd1 N1 C2 C3 -177.0(6) . . . . ?
N1 C2 C3 C4 2.6(13) . . . . ?
C2 C3 C4 C5 -4.4(12) . . . . ?
C3 C4 C5 C6 3.3(13) . . . . ?
C2 N1 C6 C5 -1.6(11) . . . . ?
Pd1 N1 C6 C5 175.9(6) . . . . ?
C2 N1 C6 C7 174.4(7) . . . . ?
Pd1 N1 C6 C7 -8.1(10) . . . . ?
C4 C5 C6 N1 -0.4(13) . . . . ?
C4 C5 C6 C7 -176.2(8) . . . . ?
N1 C6 C7 C8 -144(16) . . . . ?
C5 C6 C7 C8 32(17) . . . . ?
C6 C7 C8 C9 -165(11) . . . . ?
C7 C8 C9 C14 -43(12) . . . . ?
C7 C8 C9 C10 138(12) . . . . ?
C14 C9 C10 C11 -0.1(14) . . . . ?
C8 C9 C10 C11 178.8(9) . . . . ?
C9 C10 C11 C12 1.4(16) . . . . ?
C10 C11 C12 C13 -2.7(16) . . . . ?
C11 C12 C13 C14 2.8(15) . . . . ?
C10 C9 C14 C13 0.2(14) . . . . ?
C8 C9 C14 C13 -178.7(8) . . . . ?
C10 C9 C14 C15 176.6(8) . . . . ?
C8 C9 C14 C15 -2.3(14) . . . . ?
C12 C13 C14 C9 -1.6(14) . . . . ?
C12 C13 C14 C15 -178.0(8) . . . . ?
C9 C14 C15 C16 69(16) . . . . ?
C13 C14 C15 C16 -115(16) . . . . ?
C14 C15 C16 C17 103(36) . . . . ?
C15 C16 C17 N22 -172(100) . . . . ?
C15 C16 C17 C18 6(34) . . . . ?
N22 C17 C18 C19 0.2(14) . . . . ?
C16 C17 C18 C19 -178.0(8) . . . . ?
C17 C18 C19 C20 -0.7(14) . . . . ?
C18 C19 C20 C21 0.3(12) . . . . ?
C19 C20 C21 N22 0.5(12) . . . . ?
C18 C17 N22 C21 0.6(12) . . . . ?
C16 C17 N22 C21 178.9(7) . . . . ?
C18 C17 N22 Pd1 -176.7(7) . . . . ?
C16 C17 N22 Pd1 1.6(10) . . . . ?
C20 C21 N22 C17 -1.0(11) . . . . ?
C20 C21 N22 Pd1 176.4(6) . . . . ?
N23 Pd1 N22 C17 -92.6(6) . . . . ?
N1 Pd1 N22 C17 128(14) . . . . ?
N44 Pd1 N22 C17 86.8(6) . . . . ?
N23 Pd1 N22 C21 90.1(6) . . . . ?
N1 Pd1 N22 C21 -50(15) . . . . ?
N44 Pd1 N22 C21 -90.6(6) . . . . ?
N22 Pd1 N23 C24 86.1(6) . . . . ?
N1 Pd1 N23 C24 -94.6(6) . . . . ?
N44 Pd1 N23 C24 39(20) . . . . ?
N22 Pd1 N23 C28 -94.6(6) . . . . ?
N1 Pd1 N23 C28 84.7(6) . . . . ?
N44 Pd1 N23 C28 -141(19) . . . . ?
C28 N23 C24 C25 0.5(12) . . . . ?
Pd1 N23 C24 C25 179.8(7) . . . . ?
N23 C24 C25 C26 -0.7(14) . . . . ?
C24 C25 C26 C27 -0.3(14) . . . . ?
C25 C26 C27 C28 1.4(13) . . . . ?
C24 N23 C28 C29 -176.2(7) . . . . ?
Pd1 N23 C28 C29 4.5(9) . . . . ?
C24 N23 C28 C27 0.7(11) . . . . ?
Pd1 N23 C28 C27 -178.6(6) . . . . ?
C26 C27 C28 N23 -1.7(12) . . . . ?
C26 C27 C28 C29 175.1(8) . . . . ?
N23 C28 C29 C30 163(100) . . . . ?
C27 C28 C29 C30 -14(100) . . . . ?
C28 C29 C30 C31 -99(100) . . . . ?
C29 C30 C31 C36 -67(18) . . . . ?
C29 C30 C31 C32 117(17) . . . . ?
C36 C31 C32 C33 4.8(15) . . . . ?
C30 C31 C32 C33 -179.0(9) . . . . ?
C31 C32 C33 C34 -2.2(18) . . . . ?
C32 C33 C34 C35 -1.2(19) . . . . ?
C33 C34 C35 C36 2.0(15) . . . . ?
C30 C31 C36 C35 179.7(7) . . . . ?
C32 C31 C36 C35 -4.1(14) . . . . ?
C30 C31 C36 C37 2.6(13) . . . . ?
C32 C31 C36 C37 178.7(8) . . . . ?
C34 C35 C36 C31 0.6(13) . . . . ?
C34 C35 C36 C37 177.8(8) . . . . ?
C31 C36 C37 C38 -84(25) . . . . ?
C35 C36 C37 C38 98(25) . . . . ?
C36 C37 C38 C39 -134(30) . . . . ?
C37 C38 C39 N44 -144(34) . . . . ?
C37 C38 C39 C40 39(34) . . . . ?
N44 C39 C40 C41 0.0(13) . . . . ?
C38 C39 C40 C41 177.5(8) . . . . ?
C39 C40 C41 C42 0.8(14) . . . . ?
C40 C41 C42 C43 0.5(15) . . . . ?
C41 C42 C43 N44 -2.9(15) . . . . ?
C42 C43 N44 C39 3.7(14) . . . . ?
C42 C43 N44 Pd1 -179.2(7) . . . . ?
C40 C39 N44 C43 -2.2(12) . . . . ?
C38 C39 N44 C43 -179.8(8) . . . . ?
C40 C39 N44 Pd1 -179.3(6) . . . . ?
C38 C39 N44 Pd1 3.1(10) . . . . ?
N22 Pd1 N44 C43 -89.9(7) . . . . ?
N23 Pd1 N44 C43 -43(20) . . . . ?
N1 Pd1 N44 C43 90.9(7) . . . . ?
N22 Pd1 N44 C39 87.1(6) . . . . ?
N23 Pd1 N44 C39 134(19) . . . . ?
N1 Pd1 N44 C39 -92.1(6) . . . . ?
N66 Pd2 N45 C46 102(100) . . . . ?
N88 Pd2 N45 C46 88.9(7) . . . . ?
N67 Pd2 N45 C46 -91.0(7) . . . . ?
N66 Pd2 N45 C50 -80(100) . . . . ?
N88 Pd2 N45 C50 -92.7(6) . . . . ?
N67 Pd2 N45 C50 87.4(6) . . . . ?
C50 N45 C46 C47 -0.4(13) . . . . ?
Pd2 N45 C46 C47 178.1(7) . . . . ?
N45 C46 C47 C48 -1.9(14) . . . . ?
C46 C47 C48 C49 1.7(14) . . . . ?
C47 C48 C49 C50 0.7(13) . . . . ?
C48 C49 C50 N45 -3.1(13) . . . . ?
C48 C49 C50 C51 176.3(8) . . . . ?
C46 N45 C50 C49 2.9(12) . . . . ?
Pd2 N45 C50 C49 -175.6(6) . . . . ?
C46 N45 C50 C51 -176.5(7) . . . . ?
Pd2 N45 C50 C51 5.1(9) . . . . ?
C49 C50 C51 C52 9(9) . . . . ?
N45 C50 C51 C52 -171(9) . . . . ?
C50 C51 C52 C53 135(10) . . . . ?
C51 C52 C53 C54 -146(11) . . . . ?
C51 C52 C53 C58 34(12) . . . . ?
C58 C53 C54 C55 2.0(14) . . . . ?
C52 C53 C54 C55 -177.6(9) . . . . ?
C53 C54 C55 C56 -2.4(15) . . . . ?
C54 C55 C56 C57 1.0(15) . . . . ?
C55 C56 C57 C58 0.7(14) . . . . ?
C56 C57 C58 C53 -1.1(14) . . . . ?
C56 C57 C58 C59 -178.6(8) . . . . ?
C54 C53 C58 C57 -0.2(13) . . . . ?
C52 C53 C58 C57 179.4(8) . . . . ?
C54 C53 C58 C59 177.4(7) . . . . ?
C52 C53 C58 C59 -3.1(13) . . . . ?
C57 C58 C59 C60 -154(12) . . . . ?
C53 C58 C59 C60 29(12) . . . . ?
C58 C59 C60 C61 172(9) . . . . ?
C59 C60 C61 C62 -24(11) . . . . ?
C59 C60 C61 N66 159(10) . . . . ?
N66 C61 C62 C63 -1.8(13) . . . . ?
C60 C61 C62 C63 -179.3(8) . . . . ?
C61 C62 C63 C64 0.5(13) . . . . ?
C62 C63 C64 C65 0.6(14) . . . . ?
C63 C64 C65 N66 -0.3(14) . . . . ?
C62 C61 N66 C65 2.0(12) . . . . ?
C60 C61 N66 C65 179.5(7) . . . . ?
C62 C61 N66 Pd2 -175.9(6) . . . . ?
C60 C61 N66 Pd2 1.7(11) . . . . ?
C64 C65 N66 C61 -0.9(12) . . . . ?
C64 C65 N66 Pd2 177.0(7) . . . . ?
N88 Pd2 N66 C61 88.0(7) . . . . ?
N67 Pd2 N66 C61 -92.1(7) . . . . ?
N45 Pd2 N66 C61 75(100) . . . . ?
N88 Pd2 N66 C65 -89.7(6) . . . . ?
N67 Pd2 N66 C65 90.1(6) . . . . ?
N45 Pd2 N66 C65 -103(100) . . . . ?
N66 Pd2 N67 C68 95.4(6) . . . . ?
N88 Pd2 N67 C68 -96(25) . . . . ?
N45 Pd2 N67 C68 -84.6(6) . . . . ?
N66 Pd2 N67 C72 -84.4(6) . . . . ?
N88 Pd2 N67 C72 84(25) . . . . ?
N45 Pd2 N67 C72 95.7(6) . . . . ?
C72 N67 C68 C69 2.3(12) . . . . ?
Pd2 N67 C68 C69 -177.5(7) . . . . ?
N67 C68 C69 C70 -1.1(13) . . . . ?
C68 C69 C70 C71 1.2(12) . . . . ?
C69 C70 C71 C72 -2.6(12) . . . . ?
C68 N67 C72 C71 -3.8(11) . . . . ?
Pd2 N67 C72 C71 176.0(6) . . . . ?
C68 N67 C72 C73 174.5(7) . . . . ?
Pd2 N67 C72 C73 -5.7(9) . . . . ?
C70 C71 C72 N67 3.9(12) . . . . ?
C70 C71 C72 C73 -174.3(7) . . . . ?
N67 C72 C73 C74 174(16) . . . . ?
C71 C72 C73 C74 -8(16) . . . . ?
C72 C73 C74 C75 122(19) . . . . ?
C73 C74 C75 C76 -116(17) . . . . ?
C73 C74 C75 C80 68(17) . . . . ?
C74 C75 C76 C77 -177.8(9) . . . . ?
C80 C75 C76 C77 -1.4(14) . . . . ?
C75 C76 C77 C78 0.9(18) . . . . ?
C76 C77 C78 C79 1.5(19) . . . . ?
C77 C78 C79 C80 -3.3(17) . . . . ?
C78 C79 C80 C75 2.6(14) . . . . ?
C78 C79 C80 C81 177.6(9) . . . . ?
C74 C75 C80 C79 176.1(8) . . . . ?
C76 C75 C80 C79 -0.3(13) . . . . ?
C74 C75 C80 C81 1.0(13) . . . . ?
C76 C75 C80 C81 -175.5(8) . . . . ?
C79 C80 C81 C82 123(16) . . . . ?
C75 C80 C81 C82 -62(17) . . . . ?
C80 C81 C82 C83 -145(14) . . . . ?
C81 C82 C83 N88 -153(17) . . . . ?
C81 C82 C83 C84 27(17) . . . . ?
N88 C83 C84 C85 3.0(12) . . . . ?
C82 C83 C84 C85 -177.0(7) . . . . ?
C83 C84 C85 C86 -1.1(13) . . . . ?
C84 C85 C86 C87 -1.0(15) . . . . ?
C85 C86 C87 N88 1.4(16) . . . . ?
C86 C87 N88 C83 0.5(13) . . . . ?
C86 C87 N88 Pd2 -179.7(8) . . . . ?
C84 C83 N88 C87 -2.7(12) . . . . ?
C82 C83 N88 C87 177.3(8) . . . . ?
C84 C83 N88 Pd2 177.5(6) . . . . ?
C82 C83 N88 Pd2 -2.5(10) . . . . ?
N66 Pd2 N88 C87 -87.9(7) . . . . ?
N67 Pd2 N88 C87 103(25) . . . . ?
N45 Pd2 N88 C87 92.0(7) . . . . ?
N66 Pd2 N88 C83 91.8(6) . . . . ?
N67 Pd2 N88 C83 -77(25) . . . . ?
N45 Pd2 N88 C83 -88.2(6) . . . . ?
