#------------------------------------------------------------------------------
#$Date: 2016-02-20 18:35:30 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176787 $
#$URL: svn://www.crystallography.net/cod/cif/2/21/31/2213189.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2213189
loop_
_publ_author_name
'Gregory M. Ferrence'
'Timothy D. Lash'
_publ_section_title
;(2³-tert-Butyl-5,10,15,20-tetraphenylazuliporphyrinato)palladium(II)
 dichloromethane solvate
;
_journal_coeditor_code           BV2053
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1351
_journal_page_last               m1353
_journal_paper_doi               10.1107/S1600536807015528
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Pd (C54 H39 N3)], C H2 Cl2'
_chemical_formula_moiety         'C54 H39 N3 Pd, C H2 Cl2'
_chemical_formula_sum            'C55 H41 Cl2 N3 Pd'
_chemical_formula_weight         921.21
_chemical_name_systematic
;
(2³-tert-Butyl-5,10,15,20-tetraphenylazuliporphyrinato)palladium(II)
dichloromethane solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                110.1471(16)
_cell_angle_beta                 98.3972(17)
_cell_angle_gamma                100.6142(16)
_cell_formula_units_Z            2
_cell_length_a                   9.4468(10)
_cell_length_b                   14.1354(15)
_cell_length_c                   17.5228(19)
_cell_measurement_reflns_used    7352
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      2.38
_cell_volume                     2102.8(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1997) and Mercury (Macrae
et al.,  2006)
;
_computing_publication_material
'WinGX (Farrugia, 1999) and publCIF (Westrip, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR2004 (Burla et al.,  2005)'
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker P4/R4/SMART 1000 CCD'
_diffrn_measurement_method       'ω & φ'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15585
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.59
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.612
_exptl_absorpt_correction_T_max  0.8621
_exptl_absorpt_correction_T_min  0.6109
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(SHELXTL; Bruker, 1999)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.455
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.59
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.17
_refine_diff_density_min         -1.471
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         8496
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_gt           0.0557
_refine_ls_shift/su_max          0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1078P)²+3.4919P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1664
_reflns_number_gt                7724
_reflns_number_total             8496
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            bv2053.cif
_cod_data_source_block           I
_cod_database_code               2213189
_cod_database_fobs_code          2213189
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
Pd Pd 0.56469(3) 0.878562(18) 0.828294(14) 0.02576(12) Uani d . 1
C C21 0.6694(4) 0.9024(3) 0.9420(2) 0.0268(7) Uani d . 1
N N22 0.5369(3) 0.7231(2) 0.79507(18) 0.0284(6) Uani d . 1
N N23 0.4519(3) 0.8539(2) 0.70995(19) 0.0288(6) Uani d . 1
N N24 0.5982(3) 1.0342(2) 0.85924(18) 0.0273(6) Uani d . 1
C C1 0.7257(4) 1.0007(3) 1.0097(2) 0.0260(7) Uani d . 1
C C2 0.7839(4) 0.9841(3) 1.0838(2) 0.0268(7) Uani d . 1
C C2A 0.8096(4) 1.0533(3) 1.1673(2) 0.0280(7) Uani d . 1
H H2A 0.767 1.1109 1.1758 0.034 Uiso calc R 1
C C2B 0.8882(4) 1.0495(3) 1.2391(2) 0.0300(7) Uani d . 1
H H2B 0.8822 1.1004 1.2899 0.036 Uiso calc R 1
C C2C 0.9753(4) 0.9818(3) 1.2481(2) 0.0303(7) Uani d . 1
C C3 0.7907(4) 0.8785(3) 1.0578(2) 0.0276(7) Uani d . 1
C C3A 0.8880(4) 0.8417(3) 1.1027(2) 0.0325(7) Uani d . 1
H H3A 0.8949 0.7729 1.0735 0.039 Uiso calc R 1
C C3B 0.9761(4) 0.8908(3) 1.1837(2) 0.0343(8) Uani d . 1
H H3B 1.048 0.8565 1.1969 0.041 Uiso calc R 1
C C4 0.7037(4) 0.8254(3) 0.9722(2) 0.0271(7) Uani d . 1
C C5 0.6614(4) 0.7174(3) 0.9275(2) 0.0292(7) Uani d . 1
C C5A 0.6873(4) 0.6466(3) 0.9720(2) 0.0325(8) Uani d . 1
C C5B 0.6214(5) 0.6508(3) 1.0388(2) 0.0399(9) Uani d . 1
H H5B 0.5602 0.6972 1.0545 0.048 Uiso calc R 1
C C5C 0.6444(6) 0.5878(4) 1.0827(3) 0.0515(12) Uani d . 1
H H5C 0.5993 0.5913 1.1283 0.062 Uiso calc R 1
C C5D 0.7333(6) 0.5197(4) 1.0600(3) 0.0611(14) Uani d . 1
H H5D 0.7484 0.4762 1.0898 0.073 Uiso calc R 1
C C5E 0.7991(6) 0.5150(3) 0.9948(3) 0.0538(12) Uani d . 1
H H5E 0.8608 0.4687 0.9798 0.065 Uiso calc R 1
C C5F 0.7764(5) 0.5782(3) 0.9498(3) 0.0418(9) Uani d . 1
H H5F 0.8218 0.5741 0.9042 0.05 Uiso calc R 1
C C6 0.5841(4) 0.6713(3) 0.8449(2) 0.0300(7) Uani d . 1
C C7 0.5381(5) 0.5611(3) 0.7964(2) 0.0377(8) Uani d . 1
H H7 0.5548 0.5079 0.8154 0.045 Uiso calc R 1
C C8 0.4672(5) 0.5468(3) 0.7194(3) 0.0404(9) Uani d . 1
H H8 0.4272 0.4818 0.6739 0.049 Uiso calc R 1
C C9 0.4630(4) 0.6474(3) 0.7183(2) 0.0333(8) Uani d . 1
C C10 0.3896(4) 0.6630(3) 0.6493(2) 0.0339(8) Uani d . 1
C C10A 0.3079(5) 0.5670(3) 0.5731(3) 0.0393(9) Uani d . 1
C C10B 0.1875(6) 0.4976(4) 0.5761(3) 0.0550(12) Uani d . 1
H H10B 0.1555 0.5102 0.6268 0.066 Uiso calc R 1
C C10C 0.1121(7) 0.4094(4) 0.5058(3) 0.0653(14) Uani d . 1
H H10C 0.0306 0.3616 0.5092 0.078 Uiso calc R 1
C C10D 0.1552(7) 0.3911(4) 0.4316(3) 0.0615(14) Uani d . 1
H H10D 0.1028 0.3314 0.3835 0.074 Uiso calc R 1
C C10E 0.2734(6) 0.4590(4) 0.4275(3) 0.0581(13) Uani d . 1
H H10E 0.3028 0.4466 0.376 0.07 Uiso calc R 1
C C10F 0.3521(5) 0.5469(4) 0.4980(3) 0.0476(10) Uani d . 1
H H10F 0.4357 0.5929 0.4945 0.057 Uiso calc R 1
C C11 0.3849(4) 0.7589(3) 0.6464(2) 0.0318(7) Uani d . 1
C C12 0.3087(4) 0.7748(3) 0.5762(2) 0.0368(8) Uani d . 1
H H12 0.2526 0.7218 0.5248 0.044 Uiso calc R 1
C C13 0.3312(4) 0.8775(3) 0.5964(2) 0.0344(8) Uani d . 1
H H13 0.2947 0.9108 0.5618 0.041 Uiso calc R 1
C C14 0.4211(4) 0.9285(3) 0.6805(2) 0.0293(7) Uani d . 1
C C15 0.4707(4) 1.0351(3) 0.7242(2) 0.0297(7) Uani d . 1
C C15A 0.4287(4) 1.1055(3) 0.6823(2) 0.0314(7) Uani d . 1
C C15B 0.4729(5) 1.1048(3) 0.6093(2) 0.0384(8) Uani d . 1
H H15B 0.5306 1.0589 0.5855 0.046 Uiso calc R 1
C C15C 0.4328(5) 1.1707(4) 0.5713(3) 0.0494(11) Uani d . 1
H H15C 0.4634 1.1696 0.5218 0.059 Uiso calc R 1
C C15D 0.3488(6) 1.2377(4) 0.6053(3) 0.0546(12) Uani d . 1
H H15D 0.3215 1.2823 0.579 0.066 Uiso calc R 1
C C15E 0.3046(5) 1.2398(4) 0.6772(3) 0.0514(11) Uani d . 1
H H15E 0.2465 1.2857 0.7003 0.062 Uiso calc R 1
C C15F 0.3449(5) 1.1748(3) 0.7164(3) 0.0394(9) Uani d . 1
H H15F 0.3153 1.1775 0.7665 0.047 Uiso calc R 1
C C16 0.5584(4) 1.0830(3) 0.8062(2) 0.0289(7) Uani d . 1
C C17 0.6241(4) 1.1929(3) 0.8469(2) 0.0340(8) Uani d . 1
H H17 0.6147 1.2439 0.824 0.041 Uiso calc R 1
C C18 0.7010(4) 1.2103(3) 0.9230(2) 0.0345(8) Uani d . 1
H H18 0.7576 1.2759 0.9634 0.041 Uiso calc R 1
C C19 0.6829(4) 1.1124(3) 0.9327(2) 0.0284(7) Uani d . 1
C C20 0.7399(4) 1.0995(3) 1.0052(2) 0.0265(7) Uani d . 1
C C20A 0.8269(4) 1.1948(3) 1.0784(2) 0.0275(7) Uani d . 1
C C20B 0.9755(4) 1.2047(3) 1.1111(2) 0.0343(8) Uani d . 1
H H20B 1.0231 1.153 1.0844 0.041 Uiso calc R 1
C C20C 1.0533(4) 1.2896(3) 1.1824(3) 0.0422(9) Uani d . 1
H H20C 1.1538 1.2952 1.2047 0.051 Uiso calc R 1
C C20D 0.9864(5) 1.3661(3) 1.2213(3) 0.0436(10) Uani d . 1
H H20D 1.0403 1.424 1.2703 0.052 Uiso calc R 1
C C20E 0.8398(5) 1.3580(3) 1.1883(2) 0.0415(9) Uani d . 1
H H20E 0.7938 1.411 1.2144 0.05 Uiso calc R 1
C C20F 0.7600(4) 1.2726(3) 1.1170(2) 0.0328(7) Uani d . 1
H H20F 0.6597 1.2674 1.0947 0.039 Uiso calc R 1
C C25 1.0829(4) 1.0166(3) 1.3340(2) 0.0353(8) Uani d . 1
C C26 1.0084(5) 1.0555(4) 1.4062(3) 0.0485(10) Uani d . 1
H H26A 0.967 1.1126 1.402 0.058 Uiso calc R 1
H H26B 1.0814 1.0804 1.4592 0.058 Uiso calc R 1
H H26C 0.9289 0.9985 1.4038 0.058 Uiso calc R 1
C C27 1.1459(6) 0.9281(4) 1.3437(3) 0.0611(14) Uani d . 1
H H27A 1.1955 0.9015 1.2983 0.073 Uiso calc R 1
H H27B 1.0654 0.8719 1.3416 0.073 Uiso calc R 1
H H27C 1.2173 0.9542 1.3974 0.073 Uiso calc R 1
C C28 1.2112(5) 1.1031(5) 1.3376(3) 0.0580(13) Uani d . 1
H H28A 1.2583 1.0763 1.2911 0.07 Uiso calc R 1
H H28B 1.284 1.1265 1.3906 0.07 Uiso calc R 1
H H28C 1.1736 1.1617 1.3335 0.07 Uiso calc R 1
Cl Cl1S 0.0644(3) 0.63081(15) 0.19011(12) 0.1054(7) Uani d . 1
C C1S 0.2272(13) 0.6426(6) 0.2763(5) 0.144(5) Uani d . 1
H H1S 0.3107 0.7039 0.2898 0.173 Uiso calc R 1
H H2S 0.2623 0.5784 0.2648 0.173 Uiso calc R 1
Cl Cl2S 0.1038(5) 0.6621(2) 0.35914(14) 0.1723(17) Uani d . 1
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 0 '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'
Cl Cl 0.1484 0.1585 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C21 Pd N22 90.10(13) y
C21 Pd N24 90.42(13) y
C21 Pd N23 179.05(12) y
N22 Pd N23 90.08(12) y
N24 Pd N23 89.43(12) y
N22 Pd N24 177.96(11) y
C1 C21 C4 107.0(3) ?
C1 C21 Pd 126.0(2) ?
C4 C21 Pd 127.0(3) ?
C9 N22 C6 106.7(3) ?
C9 N22 Pd 125.9(2) ?
C6 N22 Pd 127.4(2) ?
C11 N23 C14 106.4(3) ?
C11 N23 Pd 126.4(2) ?
C14 N23 Pd 127.2(2) ?
C19 N24 C16 106.2(3) ?
C19 N24 Pd 127.0(2) ?
C16 N24 Pd 126.1(2) ?
C20 C1 C21 126.6(3) ?
C20 C1 C2 124.1(3) ?
C21 C1 C2 108.9(3) ?
C2A C2 C3 125.0(3) ?
C2A C2 C1 127.3(3) ?
C3 C2 C1 107.1(3) ?
C2B C2A C2 129.4(3) ?
C2B C2A H2A 115.3 ?
C2 C2A H2A 115.3 ?
C2A C2B C2C 129.8(3) ?
C2A C2B H2B 115.1 ?
C2C C2B H2B 115.1 ?
C3B C2C C2B 123.9(3) ?
C3B C2C C25 119.4(3) ?
C2B C2C C25 116.5(3) ?
C3A C3 C2 123.9(3) ?
C3A C3 C4 128.1(3) ?
C2 C3 C4 107.0(3) ?
C3B C3A C3 129.9(3) ?
C3B C3A H3A 115 ?
C3 C3A H3A 115 ?
C2C C3B C3A 130.3(3) ?
C2C C3B H3B 114.8 ?
C3A C3B H3B 114.8 ?
C5 C4 C21 126.1(3) ?
C5 C4 C3 125.6(3) ?
C21 C4 C3 108.2(3) ?
C6 C5 C4 123.2(3) ?
C6 C5 C5A 117.2(3) ?
C4 C5 C5A 119.3(3) ?
C5F C5A C5B 119.0(4) ?
C5F C5A C5 122.3(4) ?
C5B C5A C5 118.7(3) ?
C5C C5B C5A 120.6(4) ?
C5C C5B H5B 119.7 ?
C5A C5B H5B 119.7 ?
C5D C5C C5B 119.9(5) ?
C5D C5C H5C 120 ?
C5B C5C H5C 120 ?
C5E C5D C5C 120.1(4) ?
C5E C5D H5D 119.9 ?
C5C C5D H5D 119.9 ?
C5D C5E C5F 120.5(5) ?
C5D C5E H5E 119.8 ?
C5F C5E H5E 119.8 ?
C5A C5F C5E 119.9(5) ?
C5A C5F H5F 120.1 ?
C5E C5F H5F 120.1 ?
C5 C6 N22 126.1(3) ?
C5 C6 C7 125.3(3) ?
N22 C6 C7 108.6(3) ?
C8 C7 C6 107.9(3) ?
C8 C7 H7 126.1 ?
C6 C7 H7 126.1 ?
C7 C8 C9 107.8(3) ?
C7 C8 H8 126.1 ?
C9 C8 H8 126.1 ?
N22 C9 C10 126.9(3) ?
N22 C9 C8 109.1(3) ?
C10 C9 C8 124.0(3) ?
C11 C10 C9 125.1(3) ?
C11 C10 C10A 117.7(3) ?
C9 C10 C10A 117.2(3) ?
C10B C10A C10F 118.4(4) ?
C10B C10A C10 121.0(4) ?
C10F C10A C10 120.6(4) ?
C10A C10B C10C 120.9(5) ?
C10A C10B H10B 119.5 ?
C10C C10B H10B 119.5 ?
C10D C10C C10B 120.3(5) ?
C10D C10C H10C 119.9 ?
C10B C10C H10C 119.9 ?
C10E C10D C10C 119.6(4) ?
C10E C10D H10D 120.2 ?
C10C C10D H10D 120.2 ?
C10D C10E C10F 120.8(5) ?
C10D C10E H10E 119.6 ?
C10F C10E H10E 119.6 ?
C10A C10F C10E 120.0(5) ?
C10A C10F H10F 120 ?
C10E C10F H10F 120 ?
N23 C11 C10 125.5(3) ?
N23 C11 C12 109.4(3) ?
C10 C11 C12 125.1(3) ?
C13 C12 C11 107.7(3) ?
C13 C12 H12 126.2 ?
C11 C12 H12 126.2 ?
C12 C13 C14 107.4(3) ?
C12 C13 H13 126.3 ?
C14 C13 H13 126.3 ?
N23 C14 C15 125.3(3) ?
N23 C14 C13 109.1(3) ?
C15 C14 C13 125.6(3) ?
C14 C15 C16 124.5(3) ?
C14 C15 C15A 118.4(3) ?
C16 C15 C15A 117.1(3) ?
C15F C15A C15B 118.4(4) ?
C15F C15A C15 120.3(3) ?
C15B C15A C15 121.3(3) ?
C15C C15B C15A 120.5(4) ?
C15C C15B H15B 119.8 ?
C15A C15B H15B 119.8 ?
C15D C15C C15B 120.3(4) ?
C15D C15C H15C 119.8 ?
C15B C15C H15C 119.8 ?
C15E C15D C15C 120.1(4) ?
C15E C15D H15D 120 ?
C15C C15D H15D 120 ?
C15D C15E C15F 120.3(4) ?
C15D C15E H15E 119.9 ?
C15F C15E H15E 119.9 ?
C15E C15F C15A 120.5(4) ?
C15E C15F H15F 119.8 ?
C15A C15F H15F 119.8 ?
N24 C16 C15 127.0(3) ?
N24 C16 C17 109.2(3) ?
C15 C16 C17 123.7(3) ?
C18 C17 C16 107.5(3) ?
C18 C17 H17 126.2 ?
C16 C17 H17 126.2 ?
C17 C18 C19 107.9(3) ?
C17 C18 H18 126 ?
C19 C18 H18 126 ?
N24 C19 C20 126.0(3) ?
N24 C19 C18 109.0(3) ?
C20 C19 C18 124.9(3) ?
C19 C20 C1 122.5(3) ?
C19 C20 C20A 117.5(3) ?
C1 C20 C20A 119.9(3) ?
C20F C20A C20B 119.2(3) ?
C20F C20A C20 120.6(3) ?
C20B C20A C20 120.1(3) ?
C20C C20B C20A 120.2(4) ?
C20C C20B H20B 119.9 ?
C20A C20B H20B 119.9 ?
C20D C20C C20B 120.6(4) ?
C20D C20C H20C 119.7 ?
C20B C20C H20C 119.7 ?
C20C C20D C20E 119.6(4) ?
C20C C20D H20D 120.2 ?
C20E C20D H20D 120.2 ?
C20D C20E C20F 120.3(4) ?
C20D C20E H20E 119.8 ?
C20F C20E H20E 119.8 ?
C20A C20F C20E 120.1(4) ?
C20A C20F H20F 119.9 ?
C20E C20F H20F 119.9 ?
C26 C25 C27 107.3(4) ?
C26 C25 C28 110.8(4) ?
C27 C25 C28 108.2(4) ?
C26 C25 C2C 112.1(3) ?
C27 C25 C2C 112.1(3) ?
C28 C25 C2C 106.3(3) ?
C25 C26 H26A 109.5 ?
C25 C26 H26B 109.5 ?
H26A C26 H26B 109.5 ?
C25 C26 H26C 109.5 ?
H26A C26 H26C 109.5 ?
H26B C26 H26C 109.5 ?
C25 C27 H27A 109.5 ?
C25 C27 H27B 109.5 ?
H27A C27 H27B 109.5 ?
C25 C27 H27C 109.5 ?
H27A C27 H27C 109.5 ?
H27B C27 H27C 109.5 ?
C25 C28 H28A 109.5 ?
C25 C28 H28B 109.5 ?
H28A C28 H28B 109.5 ?
C25 C28 H28C 109.5 ?
H28A C28 H28C 109.5 ?
H28B C28 H28C 109.5 ?
Cl1S C1S Cl2S 91.7(6) ?
Cl1S C1S H1S 113.3 ?
Cl2S C1S H1S 113.3 ?
Cl1S C1S H2S 113.3 ?
Cl2S C1S H2S 113.3 ?
H1S C1S H2S 110.7 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Pd C21 1.975(3) y
Pd N22 2.025(3) y
Pd N24 2.027(3) y
Pd N23 2.068(3) y
C21 C1 1.424(5) ?
C21 C4 1.431(5) ?
N22 C9 1.379(5) ?
N22 C6 1.394(5) ?
N23 C11 1.377(5) ?
N23 C14 1.381(5) ?
N24 C19 1.383(5) ?
N24 C16 1.383(4) ?
C1 C20 1.410(5) ?
C1 C2 1.445(5) ?
C2 C2A 1.408(5) ?
C2 C3 1.419(5) ?
C2A C2B 1.388(5) ?
C2A H2A 0.95 ?
C2B C2C 1.404(5) ?
C2B H2B 0.95 ?
C2C C3B 1.391(5) ?
C2C C25 1.550(5) ?
C3 C3A 1.408(5) ?
C3 C4 1.459(5) ?
C3A C3B 1.397(5) ?
C3A H3A 0.95 ?
C3B H3B 0.95 ?
C4 C5 1.401(5) ?
C5 C6 1.385(5) ?
C5 C5A 1.497(5) ?
C5A C5F 1.389(6) ?
C5A C5B 1.393(6) ?
C5B C5C 1.388(6) ?
C5B H5B 0.95 ?
C5C C5D 1.386(8) ?
C5C H5C 0.95 ?
C5D C5E 1.367(8) ?
C5D H5D 0.95 ?
C5E C5F 1.404(6) ?
C5E H5E 0.95 ?
C5F H5F 0.95 ?
C6 C7 1.438(5) ?
C7 C8 1.345(6) ?
C7 H7 0.95 ?
C8 C9 1.437(5) ?
C8 H8 0.95 ?
C9 C10 1.408(5) ?
C10 C11 1.383(6) ?
C10 C10A 1.511(5) ?
C10A C10B 1.377(7) ?
C10A C10F 1.392(6) ?
C10B C10C 1.392(7) ?
C10B H10B 0.95 ?
C10C C10D 1.373(8) ?
C10C H10C 0.95 ?
C10D C10E 1.360(8) ?
C10D H10D 0.95 ?
C10E C10F 1.399(6) ?
C10E H10E 0.95 ?
C10F H10F 0.95 ?
C11 C12 1.441(5) ?
C12 C13 1.338(6) ?
C12 H12 0.95 ?
C13 C14 1.446(5) ?
C13 H13 0.95 ?
C14 C15 1.385(5) ?
C15 C16 1.409(5) ?
C15 C15A 1.499(5) ?
C15A C15F 1.400(6) ?
C15A C15B 1.401(5) ?
C15B C15C 1.393(6) ?
C15B H15B 0.95 ?
C15C C15D 1.380(7) ?
C15C H15C 0.95 ?
C15D C15E 1.377(7) ?
C15D H15D 0.95 ?
C15E C15F 1.395(6) ?
C15E H15E 0.95 ?
C15F H15F 0.95 ?
C16 C17 1.435(5) ?
C17 C18 1.338(5) ?
C17 H17 0.95 ?
C18 C19 1.435(5) ?
C18 H18 0.95 ?
C19 C20 1.389(5) ?
C20 C20A 1.493(5) ?
C20A C20F 1.391(5) ?
C20A C20B 1.399(5) ?
C20B C20C 1.383(6) ?
C20B H20B 0.95 ?
C20C C20D 1.381(7) ?
C20C H20C 0.95 ?
C20D C20E 1.388(7) ?
C20D H20D 0.95 ?
C20E C20F 1.392(5) ?
C20E H20E 0.95 ?
C20F H20F 0.95 ?
C25 C26 1.523(6) ?
C25 C27 1.529(6) ?
C25 C28 1.532(6) ?
C26 H26A 0.98 ?
C26 H26B 0.98 ?
C26 H26C 0.98 ?
C27 H27A 0.98 ?
C27 H27B 0.98 ?
C27 H27C 0.98 ?
C28 H28A 0.98 ?
C28 H28B 0.98 ?
C28 H28C 0.98 ?
Cl1S C1S 1.930(11) ?
C1S Cl2S 1.970(11) ?
C1S H1S 0.99 ?
C1S H2S 0.99 ?
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_publ_flag
N22 Pd C21 C1 -178.0(3) ?
N24 Pd C21 C1 3.9(3) ?
N22 Pd C21 C4 2.2(3) ?
N24 Pd C21 C4 -175.8(3) ?
C21 Pd N22 C9 178.0(3) ?
N23 Pd N22 C9 -1.1(3) ?
C21 Pd N22 C6 -0.1(3) ?
N23 Pd N22 C6 -179.1(3) ?
N22 Pd N23 C11 3.9(3) ?
N24 Pd N23 C11 -178.0(3) ?
N22 Pd N23 C14 179.7(3) ?
N24 Pd N23 C14 -2.3(3) ?
C21 Pd N24 C19 6.9(3) ?
N23 Pd N24 C19 -174.0(3) ?
C21 Pd N24 C16 176.8(3) ?
N23 Pd N24 C16 -4.2(3) ?
Pd C21 C1 C20 -11.5(5) ?
Pd C21 C1 C2 175.4(2) ?
C1 C2 C3 C3A 155.2(3) y
C2A C2 C3 C4 158.2(3) y
C2A C2 C3 C3A -32.9(6) y
C4 C21 C1 C20 168.3(3) y
C20 C1 C2 C3 -161.6(3) y
C20 C1 C2 C2A 26.8(6) y
C3A C3 C4 C5 22.7(6) y
C2 C3 C4 C5 -169.0(3) y
C1 C21 C4 C5 176.2(3) y
C21 C1 C2 C2A -160.0(3) ?
C1 C2 C2A C2B -167.3(4) ?
C2 C2A C2B C2C 6.8(7) ?
C2A C2B C2C C3B -12.7(6) ?
C2B C2C C3B C3A -6.5(7) ?
C3 C3A C3B C2C 12.4(7) ?
C4 C3 C3A C3B 178.1(4) ?
C3A C3 C4 C21 -157.3(4) ?
C1 C21 C4 C3 -3.8(4) ?
C4 C21 C1 C2 -4.8(4) ?
C21 C1 C2 C3 11.7(4) ?
C3 C2 C2A C2B 22.4(6) ?
C2A C2B C2C C25 163.4(4) ?
C1 C2 C3 C4 -13.7(4) ?
C2 C3 C3A C3B 11.7(6) ?
C25 C2C C3B C3A 177.6(4) ?
Pd C21 C4 C5 -4.0(5) ?
Pd C21 C4 C3 176.0(2) ?
C2 C3 C4 C21 11.0(4) ?
C21 C4 C5 C6 2.9(6) ?
C3 C4 C5 C6 -177.1(3) ?
C21 C4 C5 C5A -171.1(3) ?
C3 C4 C5 C5A 8.9(5) ?
C6 C5 C5A C5F 66.0(5) ?
C4 C5 C5A C5F -119.6(4) ?
C6 C5 C5A C5B -115.0(4) ?
C4 C5 C5A C5B 59.4(5) ?
C5F C5A C5B C5C 0.1(6) ?
C5 C5A C5B C5C -178.9(4) ?
C5A C5B C5C C5D -0.2(7) ?
C5B C5C C5D C5E 0.5(7) ?
C5C C5D C5E C5F -0.7(7) ?
C5B C5A C5F C5E -0.3(6) ?
C5 C5A C5F C5E 178.7(4) ?
C5D C5E C5F C5A 0.6(7) ?
C4 C5 C6 N22 -0.5(6) ?
C5A C5 C6 N22 173.7(3) ?
C4 C5 C6 C7 -179.9(4) ?
C5A C5 C6 C7 -5.8(6) ?
C9 N22 C6 C5 -179.1(4) ?
Pd N22 C6 C5 -0.7(5) ?
C9 N22 C6 C7 0.4(4) ?
Pd N22 C6 C7 178.8(3) ?
C5 C6 C7 C8 -179.6(4) ?
N22 C6 C7 C8 0.8(5) ?
C6 C7 C8 C9 -1.7(5) ?
C6 N22 C9 C10 176.6(4) ?
Pd N22 C9 C10 -1.8(6) ?
C6 N22 C9 C8 -1.5(4) ?
Pd N22 C9 C8 -179.9(3) ?
C7 C8 C9 N22 2.1(5) ?
C7 C8 C9 C10 -176.1(4) ?
N22 C9 C10 C11 2.7(7) ?
C8 C9 C10 C11 -179.4(4) ?
N22 C9 C10 C10A -176.2(4) ?
C8 C9 C10 C10A 1.6(6) ?
C11 C10 C10A C10B -114.4(5) ?
C9 C10 C10A C10B 64.6(6) ?
C11 C10 C10A C10F 65.1(5) ?
C9 C10 C10A C10F -115.8(4) ?
C10F C10A C10B C10C 0.3(7) ?
C10 C10A C10B C10C 179.8(5) ?
C10A C10B C10C C10D -1.3(9) ?
C10B C10C C10D C10E 0.9(9) ?
C10C C10D C10E C10F 0.4(8) ?
C10B C10A C10F C10E 1.0(7) ?
C10 C10A C10F C10E -178.5(4) ?
C10D C10E C10F C10A -1.4(7) ?
C14 N23 C11 C10 179.2(4) ?
Pd N23 C11 C10 -4.4(5) ?
C14 N23 C11 C12 -0.9(4) ?
Pd N23 C11 C12 175.6(2) ?
C9 C10 C11 N23 0.6(6) ?
C10A C10 C11 N23 179.6(4) ?
C9 C10 C11 C12 -179.4(4) ?
C10A C10 C11 C12 -0.4(6) ?
N23 C11 C12 C13 0.9(4) ?
C10 C11 C12 C13 -179.1(4) ?
C11 C12 C13 C14 -0.6(4) ?
C11 N23 C14 C15 -178.5(3) ?
Pd N23 C14 C15 5.0(5) ?
C11 N23 C14 C13 0.5(4) ?
Pd N23 C14 C13 -175.9(2) ?
C12 C13 C14 N23 0.1(4) ?
C12 C13 C14 C15 179.1(4) ?
N23 C14 C15 C16 -1.1(6) ?
C13 C14 C15 C16 -180.0(4) ?
N23 C14 C15 C15A 179.1(3) ?
C13 C14 C15 C15A 0.3(5) ?
C14 C15 C15A C15F 118.8(4) ?
C16 C15 C15A C15F -60.9(5) ?
C14 C15 C15A C15B -61.8(5) ?
C16 C15 C15A C15B 118.4(4) ?
C15F C15A C15B C15C -0.7(6) ?
C15 C15A C15B C15C -180.0(4) ?
C15A C15B C15C C15D 0.0(7) ?
C15B C15C C15D C15E 0.2(7) ?
C15C C15D C15E C15F 0.3(7) ?
C15D C15E C15F C15A -1.0(7) ?
C15B C15A C15F C15E 1.2(6) ?
C15 C15A C15F C15E -179.5(4) ?
C19 N24 C16 C15 -179.5(3) ?
Pd N24 C16 C15 8.9(5) ?
C19 N24 C16 C17 2.0(4) ?
Pd N24 C16 C17 -169.6(2) ?
C14 C15 C16 N24 -6.4(6) ?
C15A C15 C16 N24 173.4(3) ?
C14 C15 C16 C17 172.0(4) ?
C15A C15 C16 C17 -8.2(5) ?
N24 C16 C17 C18 -0.4(4) ?
C15 C16 C17 C18 -179.0(4) ?
C16 C17 C18 C19 -1.3(5) ?
C16 N24 C19 C20 176.3(3) ?
Pd N24 C19 C20 -12.2(5) ?
C16 N24 C19 C18 -2.7(4) ?
Pd N24 C19 C18 168.7(3) ?
C17 C18 C19 N24 2.6(5) ?
C17 C18 C19 C20 -176.5(4) ?
N24 C19 C20 C1 4.8(6) ?
C18 C19 C20 C1 -176.3(4) ?
N24 C19 C20 C20A -179.0(3) ?
C18 C19 C20 C20A -0.1(5) ?
C21 C1 C20 C19 7.7(6) ?
C2 C1 C20 C19 179.8(3) ?
C21 C1 C20 C20A -168.4(3) ?
C2 C1 C20 C20A 3.7(5) ?
C19 C20 C20A C20F 64.3(5) ?
C1 C20 C20A C20F -119.4(4) ?
C19 C20 C20A C20B -118.5(4) ?
C1 C20 C20A C20B 57.8(5) ?
C20F C20A C20B C20C 1.7(5) ?
C20 C20A C20B C20C -175.6(3) ?
C20A C20B C20C C20D -1.0(6) ?
C20B C20C C20D C20E -0.3(6) ?
C20C C20D C20E C20F 0.9(6) ?
C20B C20A C20F C20E -1.2(5) ?
C20 C20A C20F C20E 176.1(3) ?
C20D C20E C20F C20A -0.1(6) ?
C3B C2C C25 C26 -137.4(4) ?
C2B C2C C25 C26 46.4(5) ?
C3B C2C C25 C27 -16.6(5) ?
C2B C2C C25 C27 167.2(4) ?
C3B C2C C25 C28 101.4(4) ?
C2B C2C C25 C28 -74.8(4) ?
