#------------------------------------------------------------------------------
#$Date: 2024-10-06 07:56:33 +0300 (Sun, 06 Oct 2024) $
#$Revision: 295092 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/36/7133641.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_7133641
loop_
_publ_author_name
'Gearing, Hayden B.'
'Söhnel, Tilo'
'Young, Paul'
'Lisboa, Lynn'
'Wright, L. James'
'Crowley, James D.'
'Hartinger, Christian G.'
_publ_section_title
;
 Modulating the guest binding ability within mixed-coordination geometry
 [Pd(μ-L)₄RuCl₂]²⁺ and
 [Pd(μ-L)₄Pt]⁴⁺ cage architectures.
;
_journal_issue                   78
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              10950
_journal_page_last               10953
_journal_paper_doi               10.1039/d4cc03613a
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C72 H56 Cl2 N16 O4 Pd Ru, C2 H6 O S, 4[BF4]'
_chemical_formula_sum            'C74 H62 B4 Cl2 F16 N16 O5 Pd Ru S'
_chemical_formula_weight         1913.06
_space_group_crystal_system      tetragonal
_space_group_IT_number           85
_space_group_name_Hall           '-P 4a'
_space_group_name_H-M_alt        'P 4/n :2'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_date             2023-12-29
_audit_creation_method
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_audit_update_record
;
2024-07-01 deposited with the CCDC.	2024-08-30 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.58370(10)
_cell_length_b                   17.58370(10)
_cell_length_c                   16.0276(2)
_cell_measurement_reflns_used    14734
_cell_measurement_temperature    109.99(14)
_cell_measurement_theta_max      73.3180
_cell_measurement_theta_min      3.5590
_cell_volume                     4955.52(7)
_computing_cell_refinement       'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_collection       'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_data_reduction        'CrysAlisPro 1.171.40.71a (Rigaku OD, 2020)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXS  (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      109.99(14)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 5.8140
_diffrn_detector_type            'Pilatus 200K'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -24.00  74.00   0.50    1.81    --   -0.62  77.00  90.00  196
  2  ω     82.00 172.00   0.50    7.25    --   97.44  52.00   7.00  180
  3  ω     82.00 174.00   0.50    7.25    --   97.44 108.00  89.00  184
  4  ω     23.00  59.00   0.50    7.25    --   97.44 -52.00-137.00   72
  5  ω     26.00  71.00   0.50    7.25    --   97.44 -61.00 -90.00   90
  6  ω     20.00 106.00   0.50    7.25    --   97.44 -94.00   0.00  172
  7  ω    -23.00  34.00   0.50    1.81    --   -0.62 -99.00 -60.00  114
  8  ω    -73.00  16.00   0.50    1.81    --   -0.62 -57.00 -30.00  178
  9  ω    -51.00 -22.00   0.50    7.25    --  -98.69  45.00-180.00   58
 10  ω    -71.00 -27.00   0.50    7.25    --  -98.69  61.00  60.00   88
 11  ω    -51.00 -22.00   0.50    7.25    --  -98.69  45.00  60.00   58
 12  ω    -80.00  14.00   0.50    1.81    --   -0.62 -19.00 120.00  188
 13  ω   -177.00-139.00   0.50    7.25    --  -98.69 -30.00 -90.00   76
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'XtaLAB Synergy, Single source at home/near, Pilatus 200K'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0549593000
_diffrn_orient_matrix_UB_12      -0.0234168000
_diffrn_orient_matrix_UB_13      -0.0703514000
_diffrn_orient_matrix_UB_21      -0.0445247000
_diffrn_orient_matrix_UB_22      0.0502210000
_diffrn_orient_matrix_UB_23      -0.0618929000
_diffrn_orient_matrix_UB_31      0.0517256000
_diffrn_orient_matrix_UB_32      0.0678422000
_diffrn_orient_matrix_UB_33      0.0214343000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0233
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            23009
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.712
_diffrn_reflns_theta_min         3.555
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.087
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.71a (Rigaku Oxford Diffraction, 2020)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_description       block
_exptl_crystal_F_000             1924
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.833
_refine_diff_density_min         -0.670
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     236
_refine_ls_number_reflns         4500
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0610
_refine_ls_R_factor_gt           0.0534
_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)+(0.0962P)²+5.1851P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1522
_refine_ls_wR_factor_ref         0.1602
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3878
_reflns_number_total             4500
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc03613a2.cif
_cod_data_source_block           2a_hage180
_cod_depositor_comments
'Adding full bibliography for 7133640--7133644.cif.'
_cod_original_cell_volume        4955.52(8)
_cod_original_sg_symbol_H-M      'P 4/n'
_cod_database_code               7133641
_shelx_shelxl_version_number     2019/3
_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.
;
_shelx_estimated_absorpt_t_max   0.685
_shelx_estimated_absorpt_t_min   0.598
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Others
 Fixed Sof: C19(0.5) H19A(0.5) H19B(0.5) H19C(0.5)
3.a Riding coordinates:
 N3(H3), C6(H6)
3.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C15(H15), C5(H5), C16(H16), C12(H12), C18(H18), C10(H10),
 C17(H17), C2(H2), C3(H3A), C1(H1)
3.c Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_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 2.045
_oxdiff_exptl_absorpt_empirical_full_min 0.307
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y+1/2, x, z'
'-x+1/2, -y+1/2, z'
'y, -x+1/2, z'
'-x, -y, -z'
'y-1/2, -x, -z'
'x-1/2, y-1/2, -z'
'-y, x-1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.750000 0.750000 0.68732(3) 0.03917(17) Uani 1 4 d S T P . .
Ru1 Ru 0.750000 0.750000 0.03708(3) 0.04758(19) Uani 1 4 d S T P . .
Cl1 Cl 0.750000 0.750000 0.18716(12) 0.0674(6) Uani 1 4 d S T P . .
Cl2 Cl 0.750000 0.750000 -0.11174(11) 0.0538(4) Uani 1 4 d S T P . .
O1 O 0.58529(19) 0.5993(3) 0.46075(19) 0.0806(11) Uani 1 1 d . . . . .
N4 N 0.65079(17) 0.68999(17) 0.68323(17) 0.0417(6) Uani 1 1 d . . . . .
N3 N 0.46134(19) 0.5940(2) 0.4992(2) 0.0575(8) Uani 1 1 d . . . . .
H3 H 0.430640 0.597405 0.542377 0.069 Uiso 1 1 d R U . . .
N2 N 0.4678(2) 0.5514(2) 0.1977(2) 0.0663(10) Uani 1 1 d . . . . .
N1 N 0.6712(2) 0.6616(2) 0.03907(19) 0.0547(8) Uani 1 1 d . . . . .
C6 C 0.5157(3) 0.6024(3) 0.1826(3) 0.0641(11) Uani 1 1 d . . . . .
H6 H 0.517803 0.641506 0.216673 0.077 Uiso 1 1 d R U . . .
C8 C 0.3515(3) 0.5373(3) 0.2749(3) 0.0809(15) Uani 1 1 d . . . . .
H8 H 0.325843 0.523454 0.224957 0.097 Uiso 1 1 calc R U . . .
C9 C 0.3137(3) 0.5384(4) 0.3492(3) 0.0893(18) Uani 1 1 d . . . . .
H9 H 0.261109 0.525851 0.350211 0.107 Uiso 1 1 calc R U . . .
C13 C 0.5352(2) 0.6061(2) 0.5138(3) 0.0538(9) Uani 1 1 d . . . . .
C15 C 0.5166(2) 0.6117(2) 0.6726(3) 0.0564(10) Uani 1 1 d . . . . .
H15 H 0.469743 0.585061 0.668915 0.068 Uiso 1 1 calc R U . . .
C5 C 0.6170(2) 0.6605(3) 0.0984(3) 0.0583(10) Uani 1 1 d . . . . .
H5 H 0.611968 0.703571 0.133810 0.070 Uiso 1 1 calc R U . . .
C7 C 0.4280(3) 0.5568(3) 0.2732(3) 0.0640(11) Uani 1 1 d . . . . .
C16 C 0.5436(2) 0.6347(3) 0.7488(3) 0.0595(10) Uani 1 1 d . . . . .
H16 H 0.516176 0.623177 0.798226 0.071 Uiso 1 1 calc R U . . .
C12 C 0.4657(2) 0.5751(2) 0.3473(3) 0.0567(10) Uani 1 1 d . . . . .
H12 H 0.518357 0.587147 0.346493 0.068 Uiso 1 1 calc R U . . .
C18 C 0.6251(2) 0.6670(2) 0.6100(2) 0.0458(8) Uani 1 1 d . . . . .
H18 H 0.654257 0.677974 0.561576 0.055 Uiso 1 1 calc R U . . .
C10 C 0.3494(3) 0.5570(4) 0.4223(3) 0.0793(15) Uani 1 1 d . . . . .
H10 H 0.321890 0.557204 0.473352 0.095 Uiso 1 1 calc R U . . .
C14 C 0.5578(2) 0.6275(2) 0.6010(2) 0.0489(8) Uani 1 1 d . . . . .
C17 C 0.6104(2) 0.6741(2) 0.7529(2) 0.0504(9) Uani 1 1 d . . . . .
H17 H 0.628741 0.690735 0.805572 0.060 Uiso 1 1 calc R U . . .
C2 C 0.6280(3) 0.5399(3) -0.0059(3) 0.0789(14) Uani 1 1 d . . . . .
H2 H 0.632111 0.498536 -0.043798 0.095 Uiso 1 1 calc R U . . .
C3 C 0.5730(3) 0.5394(3) 0.0569(3) 0.0739(13) Uani 1 1 d . . . . .
H3A H 0.539171 0.497546 0.062383 0.089 Uiso 1 1 calc R U . . .
C1 C 0.6764(3) 0.6018(3) -0.0119(3) 0.0636(11) Uani 1 1 d . . . . .
H1 H 0.714603 0.601686 -0.053825 0.076 Uiso 1 1 calc R U . . .
C11 C 0.4264(2) 0.5756(3) 0.4213(3) 0.0589(10) Uani 1 1 d . . . . .
C4 C 0.5685(3) 0.5996(3) 0.1102(3) 0.0643(11) Uani 1 1 d . . . . .
S1 S 0.750000 0.750000 0.39792(12) 0.0589(5) Uani 1 4 d S T P . .
O2 O 0.750000 0.750000 0.4922(3) 0.0581(14) Uani 1 4 d S T P A 1
C19 C 0.7439(6) 0.6441(6) 0.3697(5) 0.064(2) Uani 0.5 1 d . . P A 2
H19A H 0.787758 0.617210 0.393170 0.096 Uiso 0.5 1 calc R U P A 2
H19B H 0.743800 0.638406 0.308889 0.096 Uiso 0.5 1 calc R U P A 2
H19C H 0.696905 0.622581 0.392684 0.096 Uiso 0.5 1 calc R U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Ru Ru 0.0552 3.2960 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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
N4 Pd1 N4 89.941(6) 3_665 4_565 ?
N4 Pd1 N4 89.941(6) 3_665 2_655 ?
N4 Pd1 N4 176.31(16) 4_565 2_655 ?
N4 Pd1 N4 176.31(16) 3_665 . ?
N4 Pd1 N4 89.939(6) 4_565 . ?
N4 Pd1 N4 89.943(6) 2_655 . ?
Cl2 Ru1 Cl1 180.0 . . ?
N1 Ru1 Cl1 89.13(9) . . ?
N1 Ru1 Cl1 89.13(9) 2_655 . ?
N1 Ru1 Cl1 89.13(9) 3_665 . ?
N1 Ru1 Cl1 89.13(9) 4_565 . ?
N1 Ru1 Cl2 90.87(9) 2_655 . ?
N1 Ru1 Cl2 90.87(9) 4_565 . ?
N1 Ru1 Cl2 90.87(9) . . ?
N1 Ru1 Cl2 90.87(9) 3_665 . ?
N1 Ru1 N1 178.25(17) 4_565 2_655 ?
N1 Ru1 N1 89.986(3) 2_655 . ?
N1 Ru1 N1 89.988(3) 4_565 . ?
N1 Ru1 N1 89.987(3) 3_665 2_655 ?
N1 Ru1 N1 178.25(17) 3_665 . ?
N1 Ru1 N1 89.987(3) 3_665 4_565 ?
C18 N4 Pd1 118.6(2) . . ?
C18 N4 C17 119.4(3) . . ?
C17 N4 Pd1 122.0(3) . . ?
C13 N3 H3 116.6 . . ?
C13 N3 C11 127.3(4) . . ?
C11 N3 H3 116.1 . . ?
C6 N2 C7 117.1(4) . . ?
C5 N1 Ru1 119.4(3) . . ?
C1 N1 Ru1 122.2(3) . . ?
C1 N1 C5 118.1(4) . . ?
N2 C6 H6 117.9 . . ?
N2 C6 C4 123.2(5) . . ?
C4 C6 H6 118.9 . . ?
C9 C8 H8 120.5 . . ?
C9 C8 C7 119.1(5) . . ?
C7 C8 H8 120.5 . . ?
C8 C9 H9 119.1 . . ?
C8 C9 C10 121.8(5) . . ?
C10 C9 H9 119.1 . . ?
O1 C13 N3 124.0(4) . . ?
O1 C13 C14 118.6(4) . . ?
N3 C13 C14 117.4(4) . . ?
C16 C15 H15 120.1 . . ?
C16 C15 C14 119.8(4) . . ?
C14 C15 H15 120.1 . . ?
N1 C5 H5 118.5 . . ?
N1 C5 C4 122.9(4) . . ?
C4 C5 H5 118.5 . . ?
C8 C7 N2 119.0(4) . . ?
C8 C7 C12 120.0(4) . . ?
C12 C7 N2 120.8(4) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 C15 119.4(4) . . ?
C17 C16 H16 120.3 . . ?
C7 C12 H12 120.1 . . ?
C11 C12 C7 119.8(4) . . ?
C11 C12 H12 120.1 . . ?
N4 C18 H18 118.7 . . ?
N4 C18 C14 122.7(3) . . ?
C14 C18 H18 118.7 . . ?
C9 C10 H10 120.3 . . ?
C9 C10 C11 119.5(5) . . ?
C11 C10 H10 120.3 . . ?
C15 C14 C13 125.7(4) . . ?
C18 C14 C13 116.8(3) . . ?
C18 C14 C15 117.6(4) . . ?
N4 C17 C16 121.1(4) . . ?
N4 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C3 C2 H2 120.6 . . ?
C1 C2 H2 120.6 . . ?
C1 C2 C3 118.8(5) . . ?
C2 C3 H3A 120.4 . . ?
C4 C3 C2 119.2(5) . . ?
C4 C3 H3A 120.4 . . ?
N1 C1 C2 122.3(4) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C12 C11 N3 122.7(4) . . ?
C12 C11 C10 119.8(4) . . ?
C10 C11 N3 117.4(4) . . ?
C5 C4 C6 117.8(4) . . ?
C3 C4 C6 123.5(4) . . ?
C3 C4 C5 118.7(4) . . ?
O2 S1 C19 103.6(3) . 3_665 ?
O2 S1 C19 103.6(3) . 4_565 ?
O2 S1 C19 103.6(3) . 2_655 ?
C19 S1 C19 152.8(5) . 3_665 ?
C19 S1 C19 86.82(13) . 4_565 ?
C19 S1 C19 86.82(12) 4_565 3_665 ?
S1 C19 H19A 109.5 . . ?
S1 C19 H19B 109.5 . . ?
S1 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 N4 2.040(3) 3_665 ?
Pd1 N4 2.040(3) 4_565 ?
Pd1 N4 2.040(3) . ?
Pd1 N4 2.040(3) 2_655 ?
Ru1 Cl1 2.4054(19) . ?
Ru1 Cl2 2.3853(18) . ?
Ru1 N1 2.083(4) 2_655 ?
Ru1 N1 2.083(4) 4_565 ?
Ru1 N1 2.083(4) 3_665 ?
Ru1 N1 2.083(4) . ?
O1 C13 1.229(5) . ?
N4 C18 1.321(5) . ?
N4 C17 1.353(5) . ?
N3 H3 0.8800 . ?
N3 C13 1.337(5) . ?
N3 C11 1.428(5) . ?
N2 C6 1.253(6) . ?
N2 C7 1.400(6) . ?
N1 C5 1.346(5) . ?
N1 C1 1.334(6) . ?
C6 H6 0.8795 . ?
C6 C4 1.487(7) . ?
C8 H8 0.9500 . ?
C8 C9 1.364(8) . ?
C8 C7 1.388(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.370(7) . ?
C13 C14 1.502(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.371(6) . ?
C15 C14 1.385(6) . ?
C5 H5 0.9500 . ?
C5 C4 1.383(6) . ?
C7 C12 1.399(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.365(6) . ?
C12 H12 0.9500 . ?
C12 C11 1.372(6) . ?
C18 H18 0.9500 . ?
C18 C14 1.380(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.394(6) . ?
C17 H17 0.9500 . ?
C2 H2 0.9500 . ?
C2 C3 1.395(7) . ?
C2 C1 1.386(7) . ?
C3 H3A 0.9500 . ?
C3 C4 1.364(7) . ?
C1 H1 0.9500 . ?
S1 O2 1.511(5) . ?
S1 C19 1.919(10) . ?
S1 C19 1.919(10) 2_655 ?
S1 C19 1.919(10) 3_665 ?
S1 C19 1.919(10) 4_565 ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 N4 C18 C14 -178.5(3) . . . . ?
Pd1 N4 C17 C16 179.2(3) . . . . ?
Ru1 N1 C5 C4 -172.1(3) . . . . ?
Ru1 N1 C1 C2 174.3(4) . . . . ?
O1 C13 C14 C15 -155.4(5) . . . . ?
O1 C13 C14 C18 25.2(6) . . . . ?
N4 C18 C14 C13 179.1(4) . . . . ?
N4 C18 C14 C15 -0.4(6) . . . . ?
N3 C13 C14 C15 23.3(6) . . . . ?
N3 C13 C14 C18 -156.1(4) . . . . ?
N2 C6 C4 C5 177.9(5) . . . . ?
N2 C6 C4 C3 -4.3(8) . . . . ?
N2 C7 C12 C11 -176.1(4) . . . . ?
N1 C5 C4 C6 174.6(4) . . . . ?
N1 C5 C4 C3 -3.3(7) . . . . ?
C6 N2 C7 C8 141.5(5) . . . . ?
C6 N2 C7 C12 -43.9(7) . . . . ?
C8 C9 C10 C11 0.2(11) . . . . ?
C8 C7 C12 C11 -1.6(8) . . . . ?
C9 C8 C7 N2 176.4(6) . . . . ?
C9 C8 C7 C12 1.7(9) . . . . ?
C9 C10 C11 N3 -179.5(6) . . . . ?
C9 C10 C11 C12 0.0(9) . . . . ?
C13 N3 C11 C12 -6.6(7) . . . . ?
C13 N3 C11 C10 172.9(5) . . . . ?
C15 C16 C17 N4 -1.0(6) . . . . ?
C5 N1 C1 C2 0.4(7) . . . . ?
C7 N2 C6 C4 172.6(4) . . . . ?
C7 C8 C9 C10 -1.0(10) . . . . ?
C7 C12 C11 N3 -179.8(4) . . . . ?
C7 C12 C11 C10 0.8(7) . . . . ?
C16 C15 C14 C13 -179.9(4) . . . . ?
C16 C15 C14 C18 -0.5(6) . . . . ?
C18 N4 C17 C16 0.1(6) . . . . ?
C14 C15 C16 C17 1.2(7) . . . . ?
C17 N4 C18 C14 0.6(6) . . . . ?
C2 C3 C4 C6 -175.7(5) . . . . ?
C2 C3 C4 C5 2.1(8) . . . . ?
C3 C2 C1 N1 -1.4(8) . . . . ?
C1 N1 C5 C4 2.0(6) . . . . ?
C1 C2 C3 C4 0.1(8) . . . . ?
C11 N3 C13 O1 -3.5(8) . . . . ?
C11 N3 C13 C14 177.8(4) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.250 0.250 -0.460 940.8 262.2 '4 BF4'
2 0.250 0.750 -0.734 940.8 262.2 '4 BF4'
