#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:26:40 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180139 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/36/7103604.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_7103604
loop_
_publ_author_name
'Lash, Timothy D'
'Young, Alexandra M'
'Von Ruden, Amber L'
'Ferrence, Gregory M'
_publ_section_title
;
 Adding to the confusion! Synthesis and metalation of pyrazole
 analogues of the porphyrins.
;
_journal_issue                   47
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              6309
_journal_page_last               6311
_journal_paper_doi               10.1039/b816057k
_journal_year                    2008
_chemical_formula_moiety         'C35 H35 N5 Pd1'
_chemical_formula_sum            'C35 H35 N5 Pd'
_chemical_formula_weight         632.08
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             2008-04-27T16:53:33-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 102.546(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.922(2)
_cell_length_b                   16.776(3)
_cell_length_c                   14.465(3)
_cell_measurement_reflns_used    3358
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.273
_cell_measurement_theta_min      2.349
_cell_volume                     2824.0(9)
_computing_cell_refinement       'Apex2 v2008.2-0'
_computing_data_collection       'Apex2 v2008.2-0 (Bruker, 2008)'
_computing_data_reduction        'Apex2 v2008.2-0'
_computing_molecular_graphics
;
Ortep-3 for Windows (Farrugia, 1997) and Mercury CSD (Macrae et
al., 2006)
;
_computing_publication_material
'WinGX (Farrugia, 1999) and publCIF (Westrip, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR2004 (Burla et al., 2005)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker AXS SMART APEX CCD diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            27503
_diffrn_reflns_theta_full        30.59
_diffrn_reflns_theta_max         30.59
_diffrn_reflns_theta_min         1.89
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.692
_exptl_absorpt_correction_T_max  0.9597
_exptl_absorpt_correction_T_min  0.8741
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Apex2 v2008.2-0 (Bruker, 2008)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.487
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.913
_refine_diff_density_min         -1.313
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         8558
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_gt           0.0721
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0230P)²+8.7459P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1397
_reflns_number_gt                5376
_reflns_number_total             8558
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b816057k.txt
_cod_data_source_block           08mz174
_cod_database_code               7103604
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
_atom_site_disorder_assembly
Pd Pd 0.58723(3) 0.20370(2) 0.34611(3) 0.01996(9) Uani 1 d . . .
C21 C 0.5825(4) 0.0898(3) 0.3198(3) 0.0227(10) Uani 1 d . . .
N22 N 0.5280(3) 0.2240(2) 0.2066(3) 0.0218(9) Uani 1 d . . .
N23 N 0.5925(3) 0.3229(2) 0.3738(3) 0.0215(8) Uani 1 d . . .
N24 N 0.6484(3) 0.1800(2) 0.4841(3) 0.0210(8) Uani 1 d . . .
C1 C 0.6130(4) 0.0275(3) 0.3828(3) 0.0226(10) Uani 1 d . . .
N2 N 0.6013(3) -0.0429(2) 0.3317(3) 0.0240(9) Uani 1 d . . .
C2A C 0.6277(4) -0.1227(3) 0.3643(4) 0.0250(11) Uani 1 d . . .
C2B C 0.6880(4) -0.1708(3) 0.3149(4) 0.0286(11) Uani 1 d . . .
H2B H 0.7096 -0.1518 0.2594 0.034 Uiso 1 calc R . .
C2C C 0.7164(4) -0.2469(3) 0.3476(4) 0.0300(12) Uani 1 d . . .
H2C H 0.757 -0.281 0.3139 0.036 Uiso 1 calc R . .
C2D C 0.6865(5) -0.2740(3) 0.4289(4) 0.0331(13) Uani 1 d . . .
H2D H 0.709 -0.3259 0.4521 0.04 Uiso 1 calc R . .
C2E C 0.6251(4) -0.2272(3) 0.4759(4) 0.0297(12) Uani 1 d . . .
H2E H 0.6022 -0.2471 0.5304 0.036 Uiso 1 calc R . .
C2F C 0.5953(4) -0.1495(3) 0.4445(4) 0.0267(11) Uani 1 d . . .
H2F H 0.5535 -0.116 0.478 0.032 Uiso 1 calc R . .
N3 N 0.5673(4) -0.0295(2) 0.2382(3) 0.0253(9) Uani 1 d . . .
C4 C 0.5554(4) 0.0521(3) 0.2310(4) 0.0236(10) Uani 1 d . . .
C5 C 0.5210(4) 0.0894(3) 0.1413(4) 0.0245(11) Uani 1 d . . .
H5 H 0.507 0.057 0.0861 0.029 Uiso 1 calc R . .
C6 C 0.5075(4) 0.1695(3) 0.1314(3) 0.0219(10) Uani 1 d . . .
C7 C 0.4727(4) 0.2118(3) 0.0422(3) 0.0246(10) Uani 1 d . . .
C7A C 0.4411(5) 0.1720(3) -0.0532(3) 0.0293(11) Uani 1 d . . .
H7A1 H 0.4232 0.2127 -0.1028 0.044 Uiso 1 calc R . .
H7A2 H 0.3738 0.1378 -0.0557 0.044 Uiso 1 calc R . .
H7A3 H 0.5058 0.1395 -0.0631 0.044 Uiso 1 calc R . .
C8 C 0.4730(4) 0.2896(3) 0.0630(3) 0.0245(10) Uani 1 d . . .
C8A C 0.4497(4) 0.3596(3) -0.0032(4) 0.0278(11) Uani 1 d . . .
H8A1 H 0.4037 0.3994 0.023 0.033 Uiso 1 calc R . .
H8A2 H 0.4033 0.3414 -0.0649 0.033 Uiso 1 calc R . .
C8B C 0.5598(4) 0.3997(3) -0.0194(4) 0.0280(11) Uani 1 d . . .
H8B1 H 0.5392 0.4448 -0.0628 0.042 Uiso 1 calc R . .
H8B2 H 0.6048 0.3611 -0.0469 0.042 Uiso 1 calc R . .
H8B3 H 0.6054 0.4188 0.0412 0.042 Uiso 1 calc R . .
C9 C 0.5074(4) 0.2968(3) 0.1660(3) 0.0232(9) Uani 1 d . . .
C10 C 0.5196(4) 0.3709(3) 0.2133(4) 0.0235(11) Uani 1 d . . .
H10 H 0.4983 0.4171 0.1756 0.028 Uiso 1 calc R . .
C11 C 0.5592(4) 0.3823(3) 0.3085(3) 0.0213(10) Uani 1 d . . .
C12 C 0.5760(4) 0.4601(3) 0.3562(4) 0.0228(10) Uani 1 d . . .
C12A C 0.5531(4) 0.5381(3) 0.3056(4) 0.0259(11) Uani 1 d . . .
H12A H 0.546 0.5804 0.3518 0.031 Uiso 1 calc R . .
H12B H 0.4791 0.535 0.2587 0.031 Uiso 1 calc R . .
C12B C 0.6480(4) 0.5605(3) 0.2550(4) 0.0293(11) Uani 1 d . . .
H12C H 0.6297 0.6118 0.2228 0.044 Uiso 1 calc R . .
H12D H 0.6543 0.5194 0.2083 0.044 Uiso 1 calc R . .
H12E H 0.7211 0.5648 0.3013 0.044 Uiso 1 calc R . .
C13 C 0.6188(4) 0.4453(3) 0.4489(3) 0.0238(10) Uani 1 d . . .
C13A C 0.6523(4) 0.5057(3) 0.5272(4) 0.0255(11) Uani 1 d . . .
H13A H 0.6333 0.4848 0.5859 0.031 Uiso 1 calc R . .
H13B H 0.6081 0.5554 0.5095 0.031 Uiso 1 calc R . .
C13B C 0.7800(4) 0.5237(3) 0.5449(4) 0.0346(13) Uani 1 d . . .
H13C H 0.8 0.5632 0.5957 0.052 Uiso 1 calc R . .
H13D H 0.7986 0.5449 0.4869 0.052 Uiso 1 calc R . .
H13E H 0.8237 0.4746 0.5634 0.052 Uiso 1 calc R . .
C14 C 0.6278(4) 0.3582(3) 0.4605(4) 0.0239(10) Uani 1 d . . .
C15 C 0.6655(4) 0.3176(3) 0.5440(3) 0.0237(11) Uani 1 d . . .
H15 H 0.6874 0.3487 0.5998 0.028 Uiso 1 calc R . .
C16 C 0.6748(4) 0.2343(3) 0.5547(3) 0.0219(10) Uani 1 d . . .
C17 C 0.7138(4) 0.1947(3) 0.6465(3) 0.0233(10) Uani 1 d . . .
C17A C 0.7443(4) 0.2364(3) 0.7400(3) 0.0279(11) Uani 1 d . . .
H17A H 0.7814 0.288 0.7321 0.034 Uiso 1 calc R . .
H17B H 0.8001 0.2036 0.785 0.034 Uiso 1 calc R . .
C17B C 0.6377(5) 0.2511(4) 0.7806(4) 0.0416(15) Uani 1 d . . .
H17C H 0.6602 0.2786 0.8415 0.062 Uiso 1 calc R . .
H17D H 0.6018 0.2 0.7897 0.062 Uiso 1 calc R . .
H17E H 0.5829 0.2841 0.7365 0.062 Uiso 1 calc R . .
C18 C 0.7102(4) 0.1154(3) 0.6290(3) 0.0242(10) Uani 1 d . . .
C18A C 0.7365(5) 0.0483(3) 0.6988(4) 0.0308(12) Uani 1 d . . .
H18A H 0.783 0.0683 0.7587 0.046 Uiso 1 calc R . .
H18B H 0.7792 0.0067 0.6736 0.046 Uiso 1 calc R . .
H18C H 0.6645 0.0261 0.7099 0.046 Uiso 1 calc R . .
C19 C 0.6705(4) 0.1054(3) 0.5274(4) 0.0242(10) Uani 1 d . . .
C20 C 0.6556(4) 0.0336(3) 0.4831(3) 0.0241(10) Uani 1 d . . .
H20 H 0.6738 -0.0137 0.5195 0.029 Uiso 1 calc R . .
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'
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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N3 N2 C1 111.5(4) . . ?
N2 N3 C4 104.3(4) . . ?
N3 C4 C21 112.3(4) . . ?
C1 C21 C4 103.7(4) . . ?
C21 C1 N2 108.2(4) . . ?
C21 Pd N22 88.92(17) . . ?
C21 Pd N23 179.9(2) . . ?
C21 Pd N24 89.36(17) . . ?
N24 Pd N22 178.11(17) . . ?
N24 Pd N23 90.56(15) . . ?
N22 Pd N23 91.16(15) . . ?
C1 C21 Pd 128.4(4) . . ?
C4 C21 Pd 127.7(4) . . ?
C9 N22 C6 105.5(4) . . ?
C9 N22 Pd 125.3(3) . . ?
C6 N22 Pd 129.1(3) . . ?
C14 N23 C11 107.6(4) . . ?
C14 N23 Pd 126.5(3) . . ?
C11 N23 Pd 125.8(3) . . ?
C16 N24 C19 105.9(4) . . ?
C16 N24 Pd 126.2(3) . . ?
C19 N24 Pd 127.9(3) . . ?
C21 C1 C20 126.7(5) . . ?
N2 C1 C20 125.0(4) . . ?
N3 N2 C2A 119.0(4) . . ?
C1 N2 C2A 129.3(4) . . ?
C2F C2A C2B 121.2(5) . . ?
C2F C2A N2 120.1(5) . . ?
C2B C2A N2 118.6(5) . . ?
C2C C2B C2A 118.8(5) . . ?
C2C C2B H2B 120.6 . . ?
C2A C2B H2B 120.6 . . ?
C2D C2C C2B 120.6(5) . . ?
C2D C2C H2C 119.7 . . ?
C2B C2C H2C 119.7 . . ?
C2E C2D C2C 120.4(5) . . ?
C2E C2D H2D 119.8 . . ?
C2C C2D H2D 119.8 . . ?
C2D C2E C2F 120.4(5) . . ?
C2D C2E H2E 119.8 . . ?
C2F C2E H2E 119.8 . . ?
C2A C2F C2E 118.6(5) . . ?
C2A C2F H2F 120.7 . . ?
C2E C2F H2F 120.7 . . ?
N3 C4 C5 120.8(4) . . ?
C21 C4 C5 126.9(5) . . ?
C6 C5 C4 122.5(5) . . ?
C6 C5 H5 118.7 . . ?
C4 C5 H5 118.7 . . ?
C5 C6 N22 124.6(4) . . ?
C5 C6 C7 125.7(5) . . ?
N22 C6 C7 109.7(4) . . ?
C8 C7 C6 107.0(4) . . ?
C8 C7 C7A 128.8(5) . . ?
C6 C7 C7A 124.3(5) . . ?
C7 C7A H7A1 109.5 . . ?
C7 C7A H7A2 109.5 . . ?
H7A1 C7A H7A2 109.5 . . ?
C7 C7A H7A3 109.5 . . ?
H7A1 C7A H7A3 109.5 . . ?
H7A2 C7A H7A3 109.5 . . ?
C7 C8 C9 107.2(4) . . ?
C7 C8 C8A 128.9(5) . . ?
C9 C8 C8A 123.9(5) . . ?
C8 C8A C8B 113.2(4) . . ?
C8 C8A H8A1 108.9 . . ?
C8B C8A H8A1 108.9 . . ?
C8 C8A H8A2 108.9 . . ?
C8B C8A H8A2 108.9 . . ?
H8A1 C8A H8A2 107.8 . . ?
C8A C8B H8B1 109.5 . . ?
C8A C8B H8B2 109.5 . . ?
H8B1 C8B H8B2 109.5 . . ?
C8A C8B H8B3 109.5 . . ?
H8B1 C8B H8B3 109.5 . . ?
H8B2 C8B H8B3 109.5 . . ?
N22 C9 C10 126.4(4) . . ?
N22 C9 C8 110.6(4) . . ?
C10 C9 C8 122.9(5) . . ?
C11 C10 C9 126.0(5) . . ?
C11 C10 H10 117 . . ?
C9 C10 H10 117 . . ?
C10 C11 N23 125.2(4) . . ?
C10 C11 C12 125.3(4) . . ?
N23 C11 C12 109.4(4) . . ?
C13 C12 C11 106.6(4) . . ?
C13 C12 C12A 129.6(5) . . ?
C11 C12 C12A 123.7(4) . . ?
C12 C12A C12B 112.1(4) . . ?
C12 C12A H12A 109.2 . . ?
C12B C12A H12A 109.2 . . ?
C12 C12A H12B 109.2 . . ?
C12B C12A H12B 109.2 . . ?
H12A C12A H12B 107.9 . . ?
C12A C12B H12C 109.5 . . ?
C12A C12B H12D 109.5 . . ?
H12C C12B H12D 109.5 . . ?
C12A C12B H12E 109.5 . . ?
H12C C12B H12E 109.5 . . ?
H12D C12B H12E 109.5 . . ?
C12 C13 C14 107.3(4) . . ?
C12 C13 C13A 127.1(5) . . ?
C14 C13 C13A 125.6(4) . . ?
C13 C13A C13B 110.7(4) . . ?
C13 C13A H13A 109.5 . . ?
C13B C13A H13A 109.5 . . ?
C13 C13A H13B 109.5 . . ?
C13B C13A H13B 109.5 . . ?
H13A C13A H13B 108.1 . . ?
C13A C13B H13C 109.5 . . ?
C13A C13B H13D 109.5 . . ?
H13C C13B H13D 109.5 . . ?
C13A C13B H13E 109.5 . . ?
H13C C13B H13E 109.5 . . ?
H13D C13B H13E 109.5 . . ?
N23 C14 C15 124.6(4) . . ?
N23 C14 C13 109.0(4) . . ?
C15 C14 C13 126.4(5) . . ?
C14 C15 C16 126.3(5) . . ?
C14 C15 H15 116.9 . . ?
C16 C15 H15 116.9 . . ?
N24 C16 C15 125.9(4) . . ?
N24 C16 C17 110.7(4) . . ?
C15 C16 C17 123.4(4) . . ?
C18 C17 C16 106.6(4) . . ?
C18 C17 C17A 128.3(5) . . ?
C16 C17 C17A 125.0(5) . . ?
C17 C17A C17B 111.3(4) . . ?
C17 C17A H17A 109.4 . . ?
C17B C17A H17A 109.4 . . ?
C17 C17A H17B 109.4 . . ?
C17B C17A H17B 109.4 . . ?
H17A C17A H17B 108 . . ?
C17A C17B H17C 109.5 . . ?
C17A C17B H17D 109.5 . . ?
H17C C17B H17D 109.5 . . ?
C17A C17B H17E 109.5 . . ?
H17C C17B H17E 109.5 . . ?
H17D C17B H17E 109.5 . . ?
C17 C18 C19 107.0(4) . . ?
C17 C18 C18A 128.2(5) . . ?
C19 C18 C18A 124.8(5) . . ?
C18 C18A H18A 109.5 . . ?
C18 C18A H18B 109.5 . . ?
H18A C18A H18B 109.5 . . ?
C18 C18A H18C 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C20 C19 N24 126.2(4) . . ?
C20 C19 C18 124.0(5) . . ?
N24 C19 C18 109.8(4) . . ?
C19 C20 C1 121.5(5) . . ?
C19 C20 H20 119.2 . . ?
C1 C20 H20 119.2 . . ?
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
C1 N2 1.384(6) . ?
N2 N3 1.344(5) . ?
N3 C4 1.377(6) . ?
C21 C4 1.405(6) . ?
C21 C1 1.383(6) . ?
Pd C21 1.946(5) . ?
Pd N22 2.018(4) . ?
Pd N23 2.038(4) . ?
Pd N24 2.011(4) . ?
N22 C9 1.354(6) . ?
N22 C6 1.401(6) . ?
N23 C14 1.367(6) . ?
N23 C11 1.371(6) . ?
N24 C16 1.354(6) . ?
N24 C19 1.399(6) . ?
C1 C20 1.433(7) . ?
N2 C2A 1.430(6) . ?
C2A C2F 1.377(7) . ?
C2A C2B 1.379(7) . ?
C2B C2C 1.379(7) . ?
C2B H2B 0.95 . ?
C2C C2D 1.378(8) . ?
C2C H2C 0.95 . ?
C2D C2E 1.353(8) . ?
C2D H2D 0.95 . ?
C2E C2F 1.400(7) . ?
C2E H2E 0.95 . ?
C2F H2F 0.95 . ?
C4 C5 1.418(7) . ?
C5 C6 1.357(7) . ?
C5 H5 0.95 . ?
C6 C7 1.452(7) . ?
C7 C8 1.339(7) . ?
C7 C7A 1.506(7) . ?
C7A H7A1 0.98 . ?
C7A H7A2 0.98 . ?
C7A H7A3 0.98 . ?
C8 C9 1.461(6) . ?
C8 C8A 1.502(7) . ?
C8A C8B 1.538(7) . ?
C8A H8A1 0.99 . ?
C8A H8A2 0.99 . ?
C8B H8B1 0.98 . ?
C8B H8B2 0.98 . ?
C8B H8B3 0.98 . ?
C9 C10 1.412(7) . ?
C10 C11 1.368(7) . ?
C10 H10 0.95 . ?
C11 C12 1.470(7) . ?
C12 C13 1.351(7) . ?
C12 C12A 1.495(6) . ?
C12A C12B 1.522(7) . ?
C12A H12A 0.99 . ?
C12A H12B 0.99 . ?
C12B H12C 0.98 . ?
C12B H12D 0.98 . ?
C12B H12E 0.98 . ?
C13 C14 1.472(7) . ?
C13 C13A 1.507(7) . ?
C13A C13B 1.517(7) . ?
C13A H13A 0.99 . ?
C13A H13B 0.99 . ?
C13B H13C 0.98 . ?
C13B H13D 0.98 . ?
C13B H13E 0.98 . ?
C14 C15 1.375(7) . ?
C15 C16 1.406(7) . ?
C15 H15 0.95 . ?
C16 C17 1.468(6) . ?
C17 C18 1.354(7) . ?
C17 C17A 1.495(7) . ?
C17A C17B 1.532(8) . ?
C17A H17A 0.99 . ?
C17A H17B 0.99 . ?
C17B H17C 0.98 . ?
C17B H17D 0.98 . ?
C17B H17E 0.98 . ?
C18 C19 1.453(7) . ?
C18 C18A 1.498(7) . ?
C18A H18A 0.98 . ?
C18A H18B 0.98 . ?
C18A H18C 0.98 . ?
C19 C20 1.358(7) . ?
C20 H20 0.95 . ?
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
N24 Pd C21 C1 0.2(4) . . . . ?
N22 Pd C21 C1 179.4(5) . . . . ?
N24 Pd C21 C4 -174.4(4) . . . . ?
N22 Pd C21 C4 4.8(4) . . . . ?
C21 Pd N22 C9 -179.8(4) . . . . ?
N23 Pd N22 C9 0.1(4) . . . . ?
C21 Pd N22 C6 -4.9(4) . . . . ?
N23 Pd N22 C6 175.0(4) . . . . ?
N24 Pd N23 C14 -0.2(4) . . . . ?
N22 Pd N23 C14 -179.4(4) . . . . ?
N24 Pd N23 C11 -179.0(4) . . . . ?
N22 Pd N23 C11 1.8(4) . . . . ?
C21 Pd N24 C16 -179.4(4) . . . . ?
N23 Pd N24 C16 0.7(4) . . . . ?
C21 Pd N24 C19 -0.6(4) . . . . ?
N23 Pd N24 C19 179.5(4) . . . . ?
C4 C21 C1 N2 -1.2(5) . . . . ?
Pd C21 C1 N2 -176.8(3) . . . . ?
C4 C21 C1 C20 175.7(5) . . . . ?
Pd C21 C1 C20 0.1(8) . . . . ?
C21 C1 N2 N3 1.5(5) . . . . ?
C20 C1 N2 N3 -175.4(4) . . . . ?
C21 C1 N2 C2A 176.7(5) . . . . ?
C20 C1 N2 C2A -0.3(8) . . . . ?
N3 N2 C2A C2F -140.3(5) . . . . ?
C1 N2 C2A C2F 44.9(7) . . . . ?
N3 N2 C2A C2B 41.2(6) . . . . ?
C1 N2 C2A C2B -133.7(5) . . . . ?
C2F C2A C2B C2C -0.4(7) . . . . ?
N2 C2A C2B C2C 178.2(4) . . . . ?
C2A C2B C2C C2D -0.9(7) . . . . ?
C2B C2C C2D C2E 2.3(8) . . . . ?
C2C C2D C2E C2F -2.5(8) . . . . ?
C2B C2A C2F C2E 0.2(7) . . . . ?
N2 C2A C2F C2E -178.3(4) . . . . ?
C2D C2E C2F C2A 1.2(7) . . . . ?
C1 N2 N3 C4 -1.1(5) . . . . ?
C2A N2 N3 C4 -176.8(4) . . . . ?
N2 N3 C4 C21 0.3(5) . . . . ?
N2 N3 C4 C5 179.4(4) . . . . ?
C1 C21 C4 N3 0.6(6) . . . . ?
Pd C21 C4 N3 176.2(3) . . . . ?
C1 C21 C4 C5 -178.4(5) . . . . ?
Pd C21 C4 C5 -2.8(8) . . . . ?
N3 C4 C5 C6 179.5(5) . . . . ?
C21 C4 C5 C6 -1.6(8) . . . . ?
C4 C5 C6 N22 1.6(8) . . . . ?
C4 C5 C6 C7 180.0(5) . . . . ?
C9 N22 C6 C5 178.3(5) . . . . ?
Pd N22 C6 C5 2.7(7) . . . . ?
C9 N22 C6 C7 -0.3(5) . . . . ?
Pd N22 C6 C7 -175.9(3) . . . . ?
C5 C6 C7 C8 -178.2(5) . . . . ?
N22 C6 C7 C8 0.4(5) . . . . ?
C5 C6 C7 C7A 2.9(8) . . . . ?
N22 C6 C7 C7A -178.5(4) . . . . ?
C6 C7 C8 C9 -0.3(5) . . . . ?
C7A C7 C8 C9 178.5(5) . . . . ?
C6 C7 C8 C8A 176.6(5) . . . . ?
C7A C7 C8 C8A -4.6(9) . . . . ?
C7 C8 C8A C8B -98.5(6) . . . . ?
C9 C8 C8A C8B 77.9(6) . . . . ?
C6 N22 C9 C10 -178.2(5) . . . . ?
Pd N22 C9 C10 -2.3(7) . . . . ?
C6 N22 C9 C8 0.1(5) . . . . ?
Pd N22 C9 C8 175.9(3) . . . . ?
C7 C8 C9 N22 0.2(5) . . . . ?
C8A C8 C9 N22 -176.9(4) . . . . ?
C7 C8 C9 C10 178.5(4) . . . . ?
C8A C8 C9 C10 1.5(7) . . . . ?
N22 C9 C10 C11 3.0(8) . . . . ?
C8 C9 C10 C11 -175.0(5) . . . . ?
C9 C10 C11 N23 -0.8(8) . . . . ?
C9 C10 C11 C12 177.3(5) . . . . ?
C14 N23 C11 C10 179.3(5) . . . . ?
Pd N23 C11 C10 -1.8(7) . . . . ?
C14 N23 C11 C12 0.9(5) . . . . ?
Pd N23 C11 C12 179.9(3) . . . . ?
C10 C11 C12 C13 -178.4(5) . . . . ?
N23 C11 C12 C13 0.0(5) . . . . ?
C10 C11 C12 C12A -1.0(8) . . . . ?
N23 C11 C12 C12A 177.3(4) . . . . ?
C13 C12 C12A C12B 99.9(6) . . . . ?
C11 C12 C12A C12B -76.8(6) . . . . ?
C11 C12 C13 C14 -0.8(5) . . . . ?
C12A C12 C13 C14 -178.0(5) . . . . ?
C11 C12 C13 C13A 178.9(5) . . . . ?
C12A C12 C13 C13A 1.7(9) . . . . ?
C12 C13 C13A C13B -95.1(6) . . . . ?
C14 C13 C13A C13B 84.5(6) . . . . ?
C11 N23 C14 C15 178.8(5) . . . . ?
Pd N23 C14 C15 -0.2(7) . . . . ?
C11 N23 C14 C13 -1.4(5) . . . . ?
Pd N23 C14 C13 179.6(3) . . . . ?
C12 C13 C14 N23 1.4(6) . . . . ?
C13A C13 C14 N23 -178.3(4) . . . . ?
C12 C13 C14 C15 -178.8(5) . . . . ?
C13A C13 C14 C15 1.5(8) . . . . ?
N23 C14 C15 C16 0.3(8) . . . . ?
C13 C14 C15 C16 -179.5(5) . . . . ?
C19 N24 C16 C15 -179.8(5) . . . . ?
Pd N24 C16 C15 -0.9(7) . . . . ?
C19 N24 C16 C17 -0.7(5) . . . . ?
Pd N24 C16 C17 178.3(3) . . . . ?
C14 C15 C16 N24 0.3(8) . . . . ?
C14 C15 C16 C17 -178.8(5) . . . . ?
N24 C16 C17 C18 0.1(5) . . . . ?
C15 C16 C17 C18 179.3(5) . . . . ?
N24 C16 C17 C17A -176.9(4) . . . . ?
C15 C16 C17 C17A 2.3(7) . . . . ?
C18 C17 C17A C17B -90.8(6) . . . . ?
C16 C17 C17A C17B 85.5(6) . . . . ?
C16 C17 C18 C19 0.5(5) . . . . ?
C17A C17 C18 C19 177.3(5) . . . . ?
C16 C17 C18 C18A -177.1(5) . . . . ?
C17A C17 C18 C18A -0.2(8) . . . . ?
C16 N24 C19 C20 179.8(5) . . . . ?
Pd N24 C19 C20 0.8(7) . . . . ?
C16 N24 C19 C18 1.0(5) . . . . ?
Pd N24 C19 C18 -178.0(3) . . . . ?
C17 C18 C19 C20 -179.7(5) . . . . ?
C18A C18 C19 C20 -2.0(8) . . . . ?
C17 C18 C19 N24 -0.9(6) . . . . ?
C18A C18 C19 N24 176.8(4) . . . . ?
N24 C19 C20 C1 -0.4(8) . . . . ?
C18 C19 C20 C1 178.2(5) . . . . ?
C21 C1 C20 C19 -0.1(8) . . . . ?
N2 C1 C20 C19 176.3(5) . . . . ?
