#------------------------------------------------------------------------------
#$Date: 2022-02-04 21:46:05 +0200 (Fri, 04 Feb 2022) $
#$Revision: 272691 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/91/7709114.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_7709114
loop_
_publ_author_name
'Yamashita, Yutaro'
'Tashiro, Shohei'
'Ishii, Yoshiki'
'Uchihashi, Takayuki'
'Matsushita, Nobuyuki'
'Kubota, Ryou'
'Shionoya, Mitsuhiko'
_publ_section_title
;
 Shape-selective one-step synthesis of branched gold nanoparticles on the
 crystal surface of redox-active PdII-macrocycles.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1318
_journal_page_last               1324
_journal_paper_doi               10.1039/d1dt03973c
_journal_volume                  51
_journal_year                    2022
_chemical_formula_moiety         'C42 H42 Cl4 N6 Pd2, 0.5(C4 H6 N2), 0.5(O)'
_chemical_formula_sum            'C44 H45 Cl4 N7 O0.5 Pd2'
_chemical_formula_weight         1034.47
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-06-15
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-07-02 deposited with the CCDC.	2021-12-20 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.2066(2)
_cell_length_b                   23.2676(4)
_cell_length_c                   14.0442(3)
_cell_measurement_reflns_used    5943
_cell_measurement_temperature    93
_cell_measurement_theta_max      72.6390
_cell_measurement_theta_min      3.6620
_cell_volume                     4315.58(14)
_computing_cell_refinement       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.20a (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      93
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -19.00   8.00   0.50    0.50    --    0.00  38.00-180.00   54
  2  ω     25.00  88.00   0.50    0.50    --    0.00  38.00-180.00  126
  3  ω     42.00  89.00   0.50    0.50    --    0.00  38.00 -90.00   94
  4  ω     74.00 122.00   0.50    1.89    --   98.20 -45.00-150.00   96
  5  ω     14.00  57.00   0.50    1.89    --   98.20 -45.00-150.00   86
  6  ω     12.00  55.00   0.50    1.89    --   98.20 -30.00   0.00   86
  7  ω     70.00 127.00   0.50    1.89    --   98.20 -30.00   0.00  114
  8  ω     12.00  96.00   0.50    1.89    --   98.20 -45.00   0.00  168
  9  ω     88.00 187.00   0.50    1.89    --   98.20  77.00 -30.00  198
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0296449000
_diffrn_orient_matrix_UB_12      -0.0408072000
_diffrn_orient_matrix_UB_13      0.0817470000
_diffrn_orient_matrix_UB_21      0.0623410000
_diffrn_orient_matrix_UB_22      -0.0366237000
_diffrn_orient_matrix_UB_23      -0.0701142000
_diffrn_orient_matrix_UB_31      0.0940519000
_diffrn_orient_matrix_UB_32      0.0371130000
_diffrn_orient_matrix_UB_33      0.0207305000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_unetI/netI     0.0417
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            13527
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.407
_diffrn_reflns_theta_min         3.676
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    9.334
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.31370
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.20a (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_description       plate
_exptl_crystal_F_000             2088
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: Acetonitrile'
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.212
_refine_diff_density_min         -1.313
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         4336
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0783
_refine_ls_R_factor_gt           0.0685
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1332P)²+8.0473P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2022
_refine_ls_wR_factor_ref         0.2127
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3555
_reflns_number_total             4336
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt03973c5.cif
_cod_data_source_block           Pd2LCl4
_cod_depositor_comments          'Adding full bibliography for 7709114.cif.'
_cod_original_formula_sum        'C44 H45 Cl4 N7 O0.50 Pd2'
_cod_database_code               7709114
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         CHNClPdO
_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.
;
_reflns_odcompleteness_completeness 99.93
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C2-C3 \\sim C2-C1
 with sigma of 0.02
3. Others
 Fixed Sof: H1A(0.5) H1B(0.5) H2SA(0.5) H2SB(0.5) H2SC(0.5) O1W(0.25)
4.a Ternary CH refined with riding coordinates:
 N3(H3), N2(H2)
4.b Secondary CH2 refined with riding coordinates:
 N1(H1A,H1B), C18(H18A,H18B), C11(H11A,H11B), C4(H4A,H4B)
4.c Aromatic/amide H refined with riding coordinates:
 C20(H20), C21(H21), C13(H13), C10(H10), C14(H14), C9(H9), C7(H7), C16(H16),
 C15(H15), C6(H6), C2(H2A), C1(H1)
4.d Idealised Me refined as rotating group:
 C2S(H2SA,H2SB,H2SC)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.612
_oxdiff_exptl_absorpt_empirical_full_min 0.567
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, 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_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 0.12230(3) 0.50661(2) 0.51700(4) 0.0496(2) Uani 1 1 d . . . . .
Cl2 Cl 0.04970(12) 0.51189(7) 0.66565(12) 0.0575(4) Uani 1 1 d . . . . .
Cl1 Cl 0.14507(13) 0.40806(7) 0.52196(13) 0.0603(4) Uani 1 1 d . . . . .
N3 N 0.1038(4) 0.5928(2) 0.4986(4) 0.0458(11) Uani 1 1 d . . . . .
H3 H 0.031983 0.602743 0.514156 0.055 Uiso 1 1 calc R . . . .
N2 N 0.1900(4) 0.5090(2) 0.3859(4) 0.0519(12) Uani 1 1 d . . . . .
H2 H 0.154159 0.479887 0.345702 0.062 Uiso 1 1 calc R . . . .
N1 N 0.5246(4) 0.6933(2) 0.6419(5) 0.0635(15) Uani 1 1 d . . . . .
H1A H 0.582271 0.709075 0.665895 0.076 Uiso 0.5 1 calc R . . . .
H1B H 0.521578 0.703779 0.579561 0.076 Uiso 0.5 1 calc R . . . .
C17 C 0.1216(4) 0.6057(3) 0.3933(4) 0.0477(13) Uani 1 1 d . . . . .
C19 C 0.1654(4) 0.6902(3) 0.5570(4) 0.0459(12) Uani 1 1 d . . . . .
C20 C 0.0817(4) 0.7203(3) 0.5937(4) 0.0496(13) Uani 1 1 d . . . . .
H20 H 0.025294 0.699881 0.618483 0.059 Uiso 1 1 calc R . . . .
C12 C 0.1705(4) 0.5650(3) 0.3420(4) 0.0539(14) Uani 1 1 d . . . . .
C18 C 0.1712(4) 0.6262(3) 0.5633(4) 0.0477(13) Uani 1 1 d . . . . .
H18A H 0.242008 0.614554 0.550416 0.057 Uiso 1 1 calc R . . . .
H18B H 0.155524 0.614855 0.629645 0.057 Uiso 1 1 calc R . . . .
C21 C 0.2451(5) 0.7207(3) 0.5195(4) 0.0502(14) Uani 1 1 d . . . . .
H21 H 0.301111 0.700613 0.493182 0.060 Uiso 1 1 calc R . . . .
C3 C 0.4440(4) 0.7207(3) 0.6874(5) 0.0619(17) Uani 1 1 d D . . . .
C13 C 0.1941(5) 0.5749(3) 0.2481(5) 0.0631(16) Uani 1 1 d . . . . .
H13 H 0.230134 0.546946 0.212375 0.076 Uiso 1 1 calc R . . . .
C10 C 0.4286(5) 0.5476(3) 0.6066(6) 0.070(2) Uani 1 1 d . . . . .
H10 H 0.436050 0.535634 0.670906 0.084 Uiso 1 1 calc R . . . .
C14 C 0.1647(6) 0.6262(3) 0.2061(5) 0.0662(17) Uani 1 1 d . . . . .
H14 H 0.181635 0.634017 0.141647 0.079 Uiso 1 1 calc R . . . .
C9 C 0.3725(5) 0.5138(3) 0.5426(7) 0.064(2) Uani 1 1 d . . . . .
H9 H 0.341495 0.479381 0.564252 0.076 Uiso 1 1 calc R . . . .
C7 C 0.4075(5) 0.5801(3) 0.4190(6) 0.0683(19) Uani 1 1 d . . . . .
H7 H 0.401531 0.591361 0.354190 0.082 Uiso 1 1 calc R . . . .
C8 C 0.3621(4) 0.5300(3) 0.4497(6) 0.0569(16) Uani 1 1 d . . . . .
C16 C 0.0896(5) 0.6567(3) 0.3534(5) 0.0622(16) Uani 1 1 d . . . . .
H16 H 0.054183 0.684515 0.390009 0.075 Uiso 1 1 calc R . . . .
C15 C 0.1108(5) 0.6658(4) 0.2587(5) 0.0674(18) Uani 1 1 d . . . . .
H15 H 0.087816 0.700066 0.228875 0.081 Uiso 1 1 calc R . . . .
C5 C 0.4729(5) 0.5979(3) 0.5762(7) 0.073(2) Uani 1 1 d . . . . .
C11 C 0.3002(5) 0.4929(3) 0.3842(6) 0.0613(17) Uani 1 1 d . . . . .
H11A H 0.307583 0.452199 0.403404 0.074 Uiso 1 1 calc R . . . .
H11B H 0.326310 0.496821 0.318446 0.074 Uiso 1 1 calc R . . . .
C6 C 0.4619(5) 0.6143(3) 0.4822(6) 0.072(2) Uani 1 1 d . . . . .
H6 H 0.491588 0.649164 0.460635 0.086 Uiso 1 1 calc R . . . .
N1S N 0.6469(9) 0.750000 0.4578(8) 0.095(3) Uani 1 2 d S T P . .
C1S C 0.7314(9) 0.750000 0.4558(8) 0.069(3) Uani 1 2 d S T P . .
C2 C 0.3677(5) 0.6897(6) 0.7357(6) 0.098(4) Uani 1 1 d D . . . .
H2A H 0.366216 0.648902 0.736032 0.117 Uiso 1 1 calc R . . . .
C4 C 0.5385(6) 0.6327(4) 0.6435(9) 0.101(3) Uani 1 1 d . . . . .
H4A H 0.525907 0.619008 0.709121 0.122 Uiso 1 1 calc R . . . .
H4B H 0.610340 0.624533 0.628426 0.122 Uiso 1 1 calc R . . . .
C2S C 0.8394(10) 0.750000 0.4577(16) 0.121(6) Uani 1 2 d S T P . .
H2SA H 0.865282 0.766891 0.398628 0.181 Uiso 0.5 1 calc GR . . A -1
H2SB H 0.863985 0.710431 0.463693 0.181 Uiso 0.5 1 calc GR . . A -1
H2SC H 0.863019 0.772678 0.512153 0.181 Uiso 0.5 1 calc GR . . A -1
C1 C 0.2937(6) 0.7226(8) 0.7836(6) 0.172(14) Uani 1 1 d D . . . .
H1 H 0.241640 0.703089 0.817213 0.207 Uiso 1 1 calc R . . . .
O1W O 0.878(2) 0.750000 0.218(4) 0.27(3) Uani 0.5 2 d S T P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 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'
Cl Cl 0.3639 0.7018 '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'
O O 0.0492 0.0322 '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
Cl2 Pd1 Cl1 94.58(6) . . ?
N3 Pd1 Cl2 90.73(15) . . ?
N3 Pd1 Cl1 174.40(15) . . ?
N3 Pd1 N2 84.9(2) . . ?
N2 Pd1 Cl2 175.24(15) . . ?
N2 Pd1 Cl1 89.82(15) . . ?
Pd1 N3 H3 108.2 . . ?
C17 N3 Pd1 107.3(4) . . ?
C17 N3 H3 108.2 . . ?
C18 N3 Pd1 111.3(4) . . ?
C18 N3 H3 108.2 . . ?
C18 N3 C17 113.3(5) . . ?
Pd1 N2 H2 106.4 . . ?
C12 N2 Pd1 109.0(4) . . ?
C12 N2 H2 106.4 . . ?
C12 N2 C11 112.6(5) . . ?
C11 N2 Pd1 115.5(4) . . ?
C11 N2 H2 106.4 . . ?
H1A N1 H1B 106.5 . . ?
C3 N1 H1A 106.6 . . ?
C3 N1 H1B 106.6 . . ?
C3 N1 C4 123.0(7) . . ?
C4 N1 H1A 106.6 . . ?
C4 N1 H1B 106.6 . . ?
C12 C17 N3 116.8(5) . . ?
C12 C17 C16 122.1(6) . . ?
C16 C17 N3 121.0(6) . . ?
C20 C19 C18 121.1(5) . . ?
C21 C19 C20 119.0(6) . . ?
C21 C19 C18 119.9(5) . . ?
C19 C20 H20 120.0 . . ?
C20 C20 C19 119.9(3) 7_575 . ?
C20 C20 H20 120.0 7_575 . ?
C17 C12 N2 118.9(6) . . ?
C17 C12 C13 120.1(6) . . ?
C13 C12 N2 120.9(6) . . ?
N3 C18 C19 116.9(5) . . ?
N3 C18 H18A 108.1 . . ?
N3 C18 H18B 108.1 . . ?
C19 C18 H18A 108.1 . . ?
C19 C18 H18B 108.1 . . ?
H18A C18 H18B 107.3 . . ?
C19 C21 H21 119.5 . . ?
C21 C21 C19 121.1(4) 7_575 . ?
C21 C21 H21 119.5 7_575 . ?
N1 C3 C2 122.1(8) . . ?
C3 C3 N1 117.2(4) 7_575 . ?
C3 C3 C2 120.7(6) 7_575 . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.3(7) . . ?
C14 C13 H13 120.3 . . ?
C9 C10 H10 120.0 . . ?
C5 C10 H10 120.0 . . ?
C5 C10 C9 120.1(8) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.5(7) . . ?
C15 C14 H14 120.3 . . ?
C10 C9 H9 119.6 . . ?
C8 C9 C10 120.7(7) . . ?
C8 C9 H9 119.6 . . ?
C8 C7 H7 119.7 . . ?
C8 C7 C6 120.5(8) . . ?
C6 C7 H7 119.7 . . ?
C9 C8 C7 119.2(7) . . ?
C9 C8 C11 118.8(7) . . ?
C7 C8 C11 122.0(7) . . ?
C17 C16 H16 121.2 . . ?
C15 C16 C17 117.6(7) . . ?
C15 C16 H16 121.2 . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.3(7) . . ?
C16 C15 H15 119.4 . . ?
C10 C5 C6 119.1(8) . . ?
C10 C5 C4 120.3(8) . . ?
C6 C5 C4 120.5(8) . . ?
N2 C11 H11A 109.2 . . ?
N2 C11 H11B 109.2 . . ?
C8 C11 N2 112.0(5) . . ?
C8 C11 H11A 109.2 . . ?
C8 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C7 C6 H6 119.8 . . ?
C5 C6 C7 120.4(7) . . ?
C5 C6 H6 119.8 . . ?
N1S C1S C2S 177.5(15) . . ?
C3 C2 H2A 121.8 . . ?
C1 C2 C3 116.5(11) . . ?
C1 C2 H2A 121.8 . . ?
N1 C4 C5 116.5(6) . . ?
N1 C4 H4A 108.2 . . ?
N1 C4 H4B 108.2 . . ?
C5 C4 H4A 108.2 . . ?
C5 C4 H4B 108.2 . . ?
H4A C4 H4B 107.3 . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
C2 C1 H1 118.6 . . ?
C1 C1 C2 122.9(8) 7_575 . ?
C1 C1 H1 118.6 7_575 . ?
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 Cl2 2.3006(18) . ?
Pd1 Cl1 2.3137(18) . ?
Pd1 N3 2.038(6) . ?
Pd1 N2 2.048(6) . ?
N3 H3 1.0000 . ?
N3 C17 1.527(8) . ?
N3 C18 1.491(7) . ?
N2 H2 1.0000 . ?
N2 C12 1.465(8) . ?
N2 C11 1.502(8) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N1 C3 1.395(8) . ?
N1 C4 1.422(10) . ?
C17 C12 1.354(9) . ?
C17 C16 1.377(9) . ?
C19 C20 1.406(8) . ?
C19 C18 1.494(8) . ?
C19 C21 1.375(8) . ?
C20 C20 1.381(12) 7_575 ?
C20 H20 0.9500 . ?
C12 C13 1.375(9) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C21 C21 1.364(13) 7_575 ?
C21 H21 0.9500 . ?
C3 C3 1.363(15) 7_575 ?
C3 C2 1.413(9) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(10) . ?
C10 H10 0.9500 . ?
C10 C9 1.405(11) . ?
C10 C5 1.378(10) . ?
C14 H14 0.9500 . ?
C14 C15 1.378(10) . ?
C9 H9 0.9500 . ?
C9 C8 1.365(12) . ?
C7 H7 0.9500 . ?
C7 C8 1.381(10) . ?
C7 C6 1.393(11) . ?
C8 C11 1.502(10) . ?
C16 H16 0.9500 . ?
C16 C15 1.377(10) . ?
C15 H15 0.9500 . ?
C5 C6 1.382(12) . ?
C5 C4 1.516(11) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C6 H6 0.9500 . ?
N1S C1S 1.116(14) . ?
C1S C2S 1.426(18) . ?
C2 H2A 0.9500 . ?
C2 C1 1.411(14) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C1 C1 1.27(4) 7_575 ?
C1 H1 0.9500 . ?
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 N3 C17 C12 -17.4(6) . . . . ?
Pd1 N3 C17 C16 163.0(5) . . . . ?
Pd1 N3 C18 C19 179.9(4) . . . . ?
Pd1 N2 C12 C17 5.0(7) . . . . ?
Pd1 N2 C12 C13 -170.0(5) . . . . ?
Pd1 N2 C11 C8 -56.8(7) . . . . ?
N3 C17 C12 N2 8.5(8) . . . . ?
N3 C17 C12 C13 -176.5(5) . . . . ?
N3 C17 C16 C15 178.3(6) . . . . ?
N2 C12 C13 C14 173.1(6) . . . . ?
N1 C3 C2 C1 176.4(7) . . . . ?
C17 N3 C18 C19 58.8(7) . . . . ?
C17 C12 C13 C14 -1.8(10) . . . . ?
C17 C16 C15 C14 -1.9(11) . . . . ?
C20 C19 C18 N3 73.3(7) . . . . ?
C20 C19 C21 C21 1.5(7) . . . 7_575 ?
C12 N2 C11 C8 69.3(8) . . . . ?
C12 C17 C16 C15 -1.3(10) . . . . ?
C12 C13 C14 C15 -1.2(11) . . . . ?
C18 N3 C17 C12 105.9(6) . . . . ?
C18 N3 C17 C16 -73.7(7) . . . . ?
C18 C19 C20 C20 174.9(4) . . . 7_575 ?
C18 C19 C21 C21 -175.0(4) . . . 7_575 ?
C21 C19 C20 C20 -1.5(6) . . . 7_575 ?
C21 C19 C18 N3 -110.3(6) . . . . ?
C3 N1 C4 C5 78.5(12) . . . . ?
C3 C3 C2 C1 -0.5(8) 7_575 . . . ?
C3 C2 C1 C1 0.5(8) . . . 7_575 ?
C13 C14 C15 C16 3.1(11) . . . . ?
C10 C9 C8 C7 0.0(10) . . . . ?
C10 C9 C8 C11 -179.2(6) . . . . ?
C10 C5 C6 C7 -0.6(10) . . . . ?
C10 C5 C4 N1 -137.3(9) . . . . ?
C9 C10 C5 C6 -0.5(10) . . . . ?
C9 C10 C5 C4 -176.5(7) . . . . ?
C9 C8 C11 N2 87.9(8) . . . . ?
C7 C8 C11 N2 -91.2(7) . . . . ?
C8 C7 C6 C5 1.3(10) . . . . ?
C16 C17 C12 N2 -171.8(6) . . . . ?
C16 C17 C12 C13 3.1(9) . . . . ?
C5 C10 C9 C8 0.8(11) . . . . ?
C11 N2 C12 C17 -124.5(6) . . . . ?
C11 N2 C12 C13 60.5(8) . . . . ?
C6 C7 C8 C9 -1.0(10) . . . . ?
C6 C7 C8 C11 178.1(6) . . . . ?
C6 C5 C4 N1 46.7(13) . . . . ?
C4 N1 C3 C3 174.5(6) . . . 7_575 ?
C4 N1 C3 C2 -2.4(10) . . . . ?
C4 C5 C6 C7 175.4(7) . . . . ?
