#------------------------------------------------------------------------------
#$Date: 2024-12-06 20:55:18 +0200 (Fri, 06 Dec 2024) $
#$Revision: 296571 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/63/7716368.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_7716368
loop_
_publ_author_name
'Dutra, Jocely L.'
'Honorato, João'
'Graminha, Angélica'
'Moraes, Carlos André F'
'de Oliveira, Kleber T.'
'Cominetti, Marcia R.'
'Castellano, Eduardo E.'
'Batista, Alzir A.'
_publ_section_title
;
 Pd(II)/diphosphine/curcumin complexes as potential anticancer agents.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              18902
_journal_page_last               18916
_journal_paper_doi               10.1039/d4dt01045k
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety
'C55 H47 Fe O6 P2 Pd, 2.89(C H Cl3), F6 P, 0.7[CHCl3]'
_chemical_formula_sum            'C58.59 H50.59 Cl10.77 F6 Fe O6 P3 Pd'
_chemical_formula_weight         1601.61
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2024-05-20
_audit_creation_method
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_audit_update_record
;
2024-05-20 deposited with the CCDC.	2024-06-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.1174(18)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.9737(3)
_cell_length_b                   15.9310(3)
_cell_length_c                   23.2031(5)
_cell_measurement_reflns_used    34045
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      31.7050
_cell_measurement_theta_min      1.9730
_cell_volume                     6617.5(2)
_computing_cell_refinement       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.55a (Rigaku OD, 2022)'
_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    'SHELXT  (Sheldrick, 2015)'
_diffrn_ambient_temperature      100.0(10)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -78.00   6.00   0.50    5.00    --   -5.36 -37.00 152.00  168
  2  ω    -20.00  24.00   0.50    5.00    --   -5.36 -99.00-180.00   88
  3  ω      4.00  67.00   0.50    5.00    --   -5.36  37.00 -51.00  126
  4  ω    -23.00  27.00   0.50    5.00    --   -5.36 -99.00-150.00  100
  5  ω    -20.00  37.00   0.50    5.00    --    5.98 -99.00 150.00  114
  6  ω    -31.00 -27.00   0.50    5.00    --    5.98 -38.00 -90.00    8
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0429
_diffrn_reflns_av_unetI/netI     0.0325
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            57856
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_min         2.177
_exptl_absorpt_coefficient_mu    1.063
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60614
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.55a (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_description       block
_exptl_crystal_F_000             3217
_exptl_crystal_size_max          0.319
_exptl_crystal_size_mid          0.282
_exptl_crystal_size_min          0.175
_refine_diff_density_max         1.062
_refine_diff_density_min         -0.999
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     797
_refine_ls_number_reflns         12520
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      1.099
_refine_ls_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0247P)²+24.3357P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0962
_refine_ls_wR_factor_ref         0.1122
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9882
_reflns_number_total             12520
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01045k2.cif
_cod_data_source_block           A5
_cod_depositor_comments
'Adding full bibliography for 7716368--7716371.cif.'
_cod_database_code               7716368
_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   0.836
_shelx_estimated_absorpt_t_min   0.728
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C4S-Cl11 = C4S-Cl10 = C4S-Cl12
 1.78 with sigma of 0.02
 C3S-Cl9S = C3S-Cl8S = C3S-Cl7S
 1.78 with sigma of 0.02
 Cl11-Cl10 \\sim Cl10-Cl12 \\sim Cl12-Cl11
 with sigma of 0.04
 C4S-Cl11 \\sim C4S-Cl10 \\sim C4S-Cl12
 with sigma of 0.02
 C3S-Cl9S \\sim C3S-Cl8S \\sim C3S-Cl7S
 with sigma of 0.02
 Cl9S-Cl8S \\sim Cl8S-Cl7S \\sim Cl7S-Cl9S
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
Cl10 \\sim Cl11 \\sim Cl12 \\sim C4S: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
Cl7S \\sim Cl8S \\sim Cl9S \\sim C3S: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 Cl10, Cl11, Cl12, C4S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 Cl7S, Cl8S, Cl9S, C3S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: Cl7S(0.31) Cl8S(0.31) Cl9S(0.31) Cl10(0.58) Cl11(0.58) Cl12(0.58)
 C3S(0.31) H3S(0.31) C4S(0.58) H4S(0.58)
6.a Ternary CH refined with riding coordinates:
 C1S(H1S), C2S(H2S), C3S(H3S), C4S(H4S)
6.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4A), C5(H5), C7(H7), C10(H10), C11(H11), C13(H13), C14(H14),
 C16(H16), C19(H19), C20(H20), C112(H112), C113(H113), C114(H114), C115(H115),
 C116(H116), C122(H122), C123(H123), C124(H124), C125(H125), C126(H126),
 C132(H132), C133(H133), C134(H134), C135(H135), C212(H212), C213(H213),
 C214(H214), C215(H215), C216(H216), C222(H222), C223(H223), C224(H224),
 C225(H225), C226(H226), C232(H232), C233(H233), C234(H234), C235(H235)
6.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C21(H21A,H21B,H21C)
6.d Idealised tetrahedral OH refined as rotating group:
 O4(H4), O6(H6)
;
_smtbx_masks_special_details
;
A solvent mask was calculated and 168 electrons were 
found in a volume of 504Å³ in 2 voids per unit cell. 
This is consistent with the presence of 
0.7[CHCl3] per Asymmetric Unit 
which account for 162 electrons 
per unit cell.
;
_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
;
loop_
_space_group_symop_operation_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_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 0.49616(2) 1.02067(2) 0.28110(2) 0.01970(8) Uani 1 1 d . . . . .
Fe1 Fe 0.58666(3) 1.21524(3) 0.18702(2) 0.02246(12) Uani 1 1 d . . . . .
P1 P 0.59494(5) 1.01602(6) 0.22740(4) 0.01937(19) Uani 1 1 d . . . . .
P2 P 0.51253(5) 1.15699(6) 0.30958(4) 0.0211(2) Uani 1 1 d . . . . .
O1 O 0.40987(14) 1.02416(15) 0.33289(11) 0.0230(5) Uani 1 1 d . . . . .
O3 O 0.47380(14) 0.89837(15) 0.25887(12) 0.0246(6) Uani 1 1 d . . . . .
O4 O 0.42502(18) 0.40923(18) 0.12598(14) 0.0383(7) Uani 1 1 d . . . . .
H4 H 0.391187 0.382369 0.140650 0.057 Uiso 1 1 calc R U . . .
O5 O 0.34393(18) 0.44789(18) 0.21376(14) 0.0390(7) Uani 1 1 d . . . . .
O6 O 0.05469(17) 1.12911(19) 0.53271(14) 0.0377(7) Uani 1 1 d . . . . .
H6 H 0.038456 1.085457 0.547569 0.056 Uiso 1 1 calc R U . . .
O7 O 0.09398(16) 0.96746(18) 0.52333(13) 0.0348(7) Uani 1 1 d . . . . .
C1 C 0.3706(2) 0.9603(2) 0.34475(17) 0.0246(8) Uani 1 1 d . . . . .
C2 C 0.3783(2) 0.8792(2) 0.32339(18) 0.0287(9) Uani 1 1 d . . . . .
H2 H 0.348395 0.837071 0.338859 0.034 Uiso 1 1 calc R U . . .
C3 C 0.4247(2) 0.8531(2) 0.28207(18) 0.0261(8) Uani 1 1 d . . . . .
C4 C 0.4166(2) 0.7661(2) 0.26230(17) 0.0256(8) Uani 1 1 d . . . . .
H4A H 0.384273 0.730296 0.281318 0.031 Uiso 1 1 calc R U . . .
C5 C 0.4518(2) 0.7341(2) 0.21922(17) 0.0259(8) Uani 1 1 d . . . . .
H5 H 0.484935 0.770276 0.201345 0.031 Uiso 1 1 calc R U . . .
C6 C 0.4442(2) 0.6488(2) 0.19700(18) 0.0267(8) Uani 1 1 d . . . . .
C7 C 0.3966(2) 0.5895(2) 0.21963(18) 0.0279(9) Uani 1 1 d . . . . .
H7 H 0.369292 0.604151 0.251412 0.033 Uiso 1 1 calc R U . . .
C8 C 0.3893(2) 0.5104(2) 0.19586(18) 0.0292(9) Uani 1 1 d . . . . .
C9 C 0.4310(2) 0.4877(2) 0.15003(18) 0.0297(9) Uani 1 1 d . . . . .
C10 C 0.4769(2) 0.5458(3) 0.12720(19) 0.0329(9) Uani 1 1 d . . . . .
H10 H 0.504204 0.531028 0.095465 0.040 Uiso 1 1 calc R U . . .
C11 C 0.4834(2) 0.6256(3) 0.15047(18) 0.0317(9) Uani 1 1 d . . . . .
H11 H 0.515086 0.665336 0.134397 0.038 Uiso 1 1 calc R U . . .
C12 C 0.2931(3) 0.4715(3) 0.2549(2) 0.0436(11) Uani 1 1 d . . . . .
H12A H 0.258056 0.425360 0.259674 0.065 Uiso 1 1 calc R U . . .
H12B H 0.265333 0.521585 0.241186 0.065 Uiso 1 1 calc R U . . .
H12C H 0.321083 0.483577 0.292218 0.065 Uiso 1 1 calc R U . . .
C13 C 0.3116(2) 0.9751(2) 0.38336(17) 0.0260(8) Uani 1 1 d . . . . .
H13 H 0.284931 0.928109 0.396010 0.031 Uiso 1 1 calc R U . . .
C14 C 0.2934(2) 1.0517(2) 0.40177(17) 0.0266(8) Uani 1 1 d . . . . .
H14 H 0.322182 1.097798 0.390283 0.032 Uiso 1 1 calc R U . . .
C15 C 0.2333(2) 1.0700(2) 0.43777(17) 0.0253(8) Uani 1 1 d . . . . .
C16 C 0.1957(2) 1.0060(2) 0.46546(17) 0.0256(8) Uani 1 1 d . . . . .
H16 H 0.211570 0.949328 0.462612 0.031 Uiso 1 1 calc R U . . .
C17 C 0.1364(2) 1.0250(2) 0.49653(17) 0.0256(8) Uani 1 1 d . . . . .
C18 C 0.1131(2) 1.1089(3) 0.50161(18) 0.0291(9) Uani 1 1 d . . . . .
C19 C 0.1491(2) 1.1720(3) 0.47484(18) 0.0305(9) Uani 1 1 d . . . . .
H19 H 0.133113 1.228497 0.477973 0.037 Uiso 1 1 calc R U . . .
C20 C 0.2090(2) 1.1529(3) 0.44318(18) 0.0300(9) Uani 1 1 d . . . . .
H20 H 0.233776 1.196843 0.424892 0.036 Uiso 1 1 calc R U . . .
C21 C 0.1132(2) 0.8804(2) 0.51689(19) 0.0310(9) Uani 1 1 d . . . . .
H21A H 0.108293 0.865529 0.475750 0.047 Uiso 1 1 calc R U . . .
H21B H 0.079441 0.845418 0.537559 0.047 Uiso 1 1 calc R U . . .
H21C H 0.164778 0.871146 0.532971 0.047 Uiso 1 1 calc R U . . .
C111 C 0.6832(2) 1.0272(2) 0.27190(17) 0.0222(8) Uani 1 1 d . . . . .
C112 C 0.6830(2) 1.0309(2) 0.33190(18) 0.0294(9) Uani 1 1 d . . . . .
H112 H 0.636971 1.030832 0.349033 0.035 Uiso 1 1 calc R U . . .
C113 C 0.7499(2) 1.0348(3) 0.3667(2) 0.0364(10) Uani 1 1 d . . . . .
H113 H 0.749573 1.036916 0.407621 0.044 Uiso 1 1 calc R U . . .
C114 C 0.8170(2) 1.0356(3) 0.3417(2) 0.0381(11) Uani 1 1 d . . . . .
H114 H 0.862623 1.039079 0.365585 0.046 Uiso 1 1 calc R U . . .
C115 C 0.8182(2) 1.0314(2) 0.2826(2) 0.0329(10) Uani 1 1 d . . . . .
H115 H 0.864601 1.032134 0.265874 0.040 Uiso 1 1 calc R U . . .
C116 C 0.7518(2) 1.0261(2) 0.24729(19) 0.0275(8) Uani 1 1 d . . . . .
H116 H 0.752726 1.021682 0.206533 0.033 Uiso 1 1 calc R U . . .
C121 C 0.6106(2) 0.9158(2) 0.19255(17) 0.0238(8) Uani 1 1 d . . . . .
C122 C 0.6061(2) 0.9081(3) 0.13316(19) 0.0337(9) Uani 1 1 d . . . . .
H122 H 0.588493 0.953666 0.109296 0.040 Uiso 1 1 calc R U . . .
C123 C 0.6274(3) 0.8332(3) 0.1082(2) 0.0418(11) Uani 1 1 d . . . . .
H123 H 0.625213 0.828033 0.067335 0.050 Uiso 1 1 calc R U . . .
C124 C 0.6520(2) 0.7663(3) 0.1432(2) 0.0383(11) Uani 1 1 d . . . . .
H124 H 0.667567 0.715784 0.126163 0.046 Uiso 1 1 calc R U . . .
C125 C 0.6538(2) 0.7728(3) 0.2025(2) 0.0322(9) Uani 1 1 d . . . . .
H125 H 0.669119 0.726090 0.226169 0.039 Uiso 1 1 calc R U . . .
C126 C 0.6334(2) 0.8472(2) 0.22792(18) 0.0259(8) Uani 1 1 d . . . . .
H126 H 0.634851 0.851809 0.268827 0.031 Uiso 1 1 calc R U . . .
C131 C 0.5897(2) 1.0915(2) 0.17022(17) 0.0224(8) Uani 1 1 d . . . . .
C132 C 0.6484(2) 1.1336(2) 0.14336(17) 0.0273(8) Uani 1 1 d . . . . .
H132 H 0.700437 1.123152 0.150769 0.033 Uiso 1 1 calc R U . . .
C133 C 0.6149(2) 1.1936(3) 0.10377(18) 0.0308(9) Uani 1 1 d . . . . .
H133 H 0.640703 1.230436 0.080219 0.037 Uiso 1 1 calc R U . . .
C134 C 0.5364(2) 1.1891(3) 0.10551(17) 0.0292(9) Uani 1 1 d . . . . .
H134 H 0.500610 1.222501 0.083286 0.035 Uiso 1 1 calc R U . . .
C135 C 0.5200(2) 1.1267(2) 0.14583(17) 0.0267(8) Uani 1 1 d . . . . .
H135 H 0.471625 1.110685 0.155175 0.032 Uiso 1 1 calc R U . . .
C211 C 0.5554(2) 1.1627(2) 0.38352(17) 0.0268(8) Uani 1 1 d . . . . .
C212 C 0.5350(2) 1.1030(3) 0.42329(19) 0.0337(9) Uani 1 1 d . . . . .
H212 H 0.500129 1.060265 0.411296 0.040 Uiso 1 1 calc R U . . .
C213 C 0.5656(3) 1.1061(3) 0.4803(2) 0.0429(11) Uani 1 1 d . . . . .
H213 H 0.551341 1.065734 0.507384 0.051 Uiso 1 1 calc R U . . .
C214 C 0.6160(3) 1.1670(4) 0.4977(2) 0.0549(14) Uani 1 1 d . . . . .
H214 H 0.636545 1.169098 0.536848 0.066 Uiso 1 1 calc R U . . .
C215 C 0.6374(4) 1.2257(4) 0.4584(2) 0.0673(18) Uani 1 1 d . . . . .
H215 H 0.673501 1.267069 0.470417 0.081 Uiso 1 1 calc R U . . .
C216 C 0.6064(3) 1.2244(3) 0.4017(2) 0.0461(12) Uani 1 1 d . . . . .
H216 H 0.620160 1.265809 0.375149 0.055 Uiso 1 1 calc R U . . .
C221 C 0.4202(2) 1.2033(2) 0.31197(18) 0.0258(8) Uani 1 1 d . . . . .
C222 C 0.3634(2) 1.1823(3) 0.26966(19) 0.0293(9) Uani 1 1 d . . . . .
H222 H 0.372981 1.144390 0.239583 0.035 Uiso 1 1 calc R U . . .
C223 C 0.2930(2) 1.2167(3) 0.2715(2) 0.0401(11) Uani 1 1 d . . . . .
H223 H 0.254491 1.203225 0.242299 0.048 Uiso 1 1 calc R U . . .
C224 C 0.2785(3) 1.2707(3) 0.3158(2) 0.0451(12) Uani 1 1 d . . . . .
H224 H 0.229543 1.292561 0.317673 0.054 Uiso 1 1 calc R U . . .
C225 C 0.3347(3) 1.2930(3) 0.3571(2) 0.0437(12) Uani 1 1 d . . . . .
H225 H 0.324783 1.331133 0.386955 0.052 Uiso 1 1 calc R U . . .
C226 C 0.4059(3) 1.2597(3) 0.3553(2) 0.0362(10) Uani 1 1 d . . . . .
H226 H 0.444780 1.275440 0.383620 0.043 Uiso 1 1 calc R U . . .
C231 C 0.5608(2) 1.2334(2) 0.26926(16) 0.0227(8) Uani 1 1 d . . . . .
C232 C 0.5240(2) 1.2952(2) 0.23165(17) 0.0251(8) Uani 1 1 d . . . . .
H232 H 0.471549 1.303640 0.225228 0.030 Uiso 1 1 calc R U . . .
C233 C 0.5798(2) 1.3415(2) 0.20578(19) 0.0300(9) Uani 1 1 d . . . . .
H233 H 0.571164 1.386247 0.178928 0.036 Uiso 1 1 calc R U . . .
C234 C 0.6509(2) 1.3095(2) 0.22699(18) 0.0292(9) Uani 1 1 d . . . . .
H234 H 0.697825 1.329443 0.216854 0.035 Uiso 1 1 calc R U . . .
C235 C 0.6400(2) 1.2427(2) 0.26584(18) 0.0265(8) Uani 1 1 d . . . . .
H235 H 0.678142 1.210005 0.285981 0.032 Uiso 1 1 calc R U . . .
Cl1S Cl 0.62085(9) 0.76475(15) 0.48822(7) 0.0864(6) Uani 1 1 d . . . . .
Cl2S Cl 0.71105(8) 0.80492(10) 0.39468(7) 0.0598(4) Uani 1 1 d . . . . .
Cl3S Cl 0.56081(8) 0.86764(10) 0.39418(6) 0.0586(4) Uani 1 1 d . . . . .
C1S C 0.6422(3) 0.8395(4) 0.4380(2) 0.0521(13) Uani 1 1 d . . . . .
H1S H 0.661437 0.890654 0.459414 0.062 Uiso 1 1 calc R U . . .
Cl4S Cl 0.41880(11) 0.96836(17) 0.01731(7) 0.1054(8) Uani 1 1 d . . . . .
Cl5S Cl 0.27774(8) 0.89236(9) 0.02897(7) 0.0627(4) Uani 1 1 d . . . . .
Cl6S Cl 0.38216(9) 0.92140(10) 0.13102(6) 0.0627(4) Uani 1 1 d . . . . .
C2S C 0.3469(3) 0.9587(3) 0.0624(2) 0.0474(12) Uani 1 1 d . . . . .
H2S H 0.324523 1.015380 0.067354 0.057 Uiso 1 1 calc R U . . .
Cl7S Cl 0.5255(6) 0.4557(6) 0.3300(5) 0.098(3) Uani 0.31 1 d D U P A 2
Cl8S Cl 0.6617(6) 0.5048(7) 0.4026(4) 0.124(3) Uani 0.31 1 d D U P A 2
Cl9S Cl 0.5726(6) 0.6263(4) 0.3366(3) 0.124(3) Uani 0.31 1 d D U P A 2
Cl10 Cl 0.64059(15) 0.60182(14) 0.37385(15) 0.0708(9) Uani 0.58 1 d D U P B 1
Cl11 Cl 0.56215(18) 0.4487(3) 0.33828(19) 0.0575(9) Uani 0.58 1 d D U P B 1
Cl12 Cl 0.70212(17) 0.44126(19) 0.40981(16) 0.0781(8) Uani 0.58 1 d D U P B 1
C3S C 0.5693(11) 0.5327(8) 0.3765(9) 0.112(9) Uani 0.31 1 d D U P A 2
H3S H 0.538868 0.541946 0.410023 0.134 Uiso 0.31 1 calc R U P A 2
C4S C 0.6178(5) 0.4986(5) 0.3943(5) 0.064(4) Uani 0.58 1 d D U P B 1
H4S H 0.590016 0.500816 0.429756 0.077 Uiso 0.58 1 calc R U P B 1
P3 P 0.29634(7) 1.20471(8) 0.09527(6) 0.0407(3) Uani 1 1 d . . . . .
F2 F 0.27039(17) 1.28696(19) 0.05948(15) 0.0618(9) Uani 1 1 d . . . . .
F3 F 0.34321(18) 1.26239(18) 0.14213(14) 0.0591(8) Uani 1 1 d . . . . .
F4 F 0.22499(18) 1.21262(19) 0.13049(15) 0.0615(8) Uani 1 1 d . . . . .
F5 F 0.25043(18) 1.14685(19) 0.04836(13) 0.0609(9) Uani 1 1 d . . . . .
F6 F 0.36738(19) 1.1978(3) 0.05958(15) 0.0806(12) Uani 1 1 d . . . . .
F111 F 0.32205(18) 1.12372(17) 0.13231(13) 0.0574(8) Uani 1 1 d . . . . .
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'
Cl Cl 0.1484 0.1585 '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'
Fe Fe 0.3463 0.8444 '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'
P P 0.1023 0.0942 '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_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-7 -20 -12 0.1330
22 -9 7 0.1026
5 20 12 0.0991
22 3 13 0.0981
-22 9 -7 0.1045
-21 -7 -14 0.1209
-1 3 -32 0.0908
-7 -21 -9 0.1416
0 -5 32 0.0775
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
P1 Pd1 P2 95.94(3) . . ?
O1 Pd1 P1 177.49(8) . . ?
O1 Pd1 P2 83.62(7) . . ?
O1 Pd1 O3 91.83(10) . . ?
O3 Pd1 P1 88.63(8) . . ?
O3 Pd1 P2 175.42(8) . . ?
C131 Fe1 C132 41.63(15) . . ?
C131 Fe1 C133 69.08(16) . . ?
C131 Fe1 C134 69.03(16) . . ?
C131 Fe1 C135 41.73(15) . . ?
C131 Fe1 C231 109.58(15) . . ?
C131 Fe1 C232 137.32(15) . . ?
C131 Fe1 C233 177.80(16) . . ?
C131 Fe1 C234 140.96(16) . . ?
C131 Fe1 C235 111.48(15) . . ?
C132 Fe1 C133 40.52(16) . . ?
C132 Fe1 C134 68.25(17) . . ?
C132 Fe1 C232 178.90(16) . . ?
C132 Fe1 C233 140.56(16) . . ?
C132 Fe1 C234 112.34(16) . . ?
C134 Fe1 C133 40.12(16) . . ?
C135 Fe1 C132 69.36(16) . . ?
C135 Fe1 C133 68.23(16) . . ?
C135 Fe1 C134 40.36(16) . . ?
C135 Fe1 C232 110.04(16) . . ?
C135 Fe1 C233 137.04(16) . . ?
C135 Fe1 C234 177.25(16) . . ?
C135 Fe1 C235 141.45(16) . . ?
C231 Fe1 C132 137.81(16) . . ?
C231 Fe1 C133 178.32(16) . . ?
C231 Fe1 C134 140.67(16) . . ?
C231 Fe1 C135 111.53(15) . . ?
C231 Fe1 C232 41.39(15) . . ?
C231 Fe1 C233 68.84(16) . . ?
C231 Fe1 C234 68.82(16) . . ?
C231 Fe1 C235 41.57(15) . . ?
C232 Fe1 C133 140.28(16) . . ?
C232 Fe1 C134 111.94(16) . . ?
C232 Fe1 C233 40.48(15) . . ?
C232 Fe1 C234 68.30(16) . . ?
C233 Fe1 C133 112.53(17) . . ?
C233 Fe1 C134 111.11(17) . . ?
C234 Fe1 C133 111.50(17) . . ?
C234 Fe1 C134 137.76(16) . . ?
C234 Fe1 C233 40.31(16) . . ?
C235 Fe1 C132 110.49(16) . . ?
C235 Fe1 C133 137.67(17) . . ?
C235 Fe1 C134 177.65(16) . . ?
C235 Fe1 C232 69.36(16) . . ?
C235 Fe1 C233 68.47(16) . . ?
C235 Fe1 C234 40.51(16) . . ?
C111 P1 Pd1 111.81(13) . . ?
C111 P1 C121 100.16(17) . . ?
C121 P1 Pd1 115.66(12) . . ?
C131 P1 Pd1 113.28(12) . . ?
C131 P1 C111 109.89(17) . . ?
C131 P1 C121 105.09(18) . . ?
C211 P2 Pd1 110.70(13) . . ?
C211 P2 C221 105.18(19) . . ?
C221 P2 Pd1 107.45(13) . . ?
C231 P2 Pd1 123.21(13) . . ?
C231 P2 C211 105.80(18) . . ?
C231 P2 C221 102.96(17) . . ?
C1 O1 Pd1 124.4(2) . . ?
C3 O3 Pd1 123.5(2) . . ?
C9 O4 H4 109.5 . . ?
C8 O5 C12 116.3(3) . . ?
C18 O6 H6 109.5 . . ?
C17 O7 C21 116.5(3) . . ?
O1 C1 C2 125.8(4) . . ?
O1 C1 C13 116.4(3) . . ?
C2 C1 C13 117.8(3) . . ?
C1 C2 H2 116.3 . . ?
C3 C2 C1 127.4(4) . . ?
C3 C2 H2 116.3 . . ?
O3 C3 C2 126.4(3) . . ?
O3 C3 C4 116.8(3) . . ?
C2 C3 C4 116.8(3) . . ?
C3 C4 H4A 118.1 . . ?
C5 C4 C3 123.9(4) . . ?
C5 C4 H4A 118.1 . . ?
C4 C5 H5 117.0 . . ?
C4 C5 C6 125.9(4) . . ?
C6 C5 H5 117.0 . . ?
C7 C6 C5 122.4(4) . . ?
C11 C6 C5 119.0(4) . . ?
C11 C6 C7 118.6(4) . . ?
C6 C7 H7 119.9 . . ?
C8 C7 C6 120.2(4) . . ?
C8 C7 H7 119.9 . . ?
O5 C8 C7 125.4(4) . . ?
O5 C8 C9 114.5(4) . . ?
C7 C8 C9 120.1(4) . . ?
O4 C9 C8 121.1(4) . . ?
O4 C9 C10 119.0(4) . . ?
C10 C9 C8 119.9(4) . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.0(4) . . ?
C11 C10 H10 120.0 . . ?
C6 C11 H11 119.4 . . ?
C10 C11 C6 121.1(4) . . ?
C10 C11 H11 119.4 . . ?
O5 C12 H12A 109.5 . . ?
O5 C12 H12B 109.5 . . ?
O5 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C1 C13 H13 118.3 . . ?
C14 C13 C1 123.4(4) . . ?
C14 C13 H13 118.3 . . ?
C13 C14 H14 117.3 . . ?
C13 C14 C15 125.5(4) . . ?
C15 C14 H14 117.3 . . ?
C16 C15 C14 121.8(4) . . ?
C20 C15 C14 119.7(4) . . ?
C20 C15 C16 118.4(4) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 C15 120.3(4) . . ?
C17 C16 H16 119.8 . . ?
O7 C17 C18 114.4(3) . . ?
C16 C17 O7 125.3(4) . . ?
C16 C17 C18 120.3(4) . . ?
O6 C18 C17 121.1(4) . . ?
O6 C18 C19 118.8(4) . . ?
C19 C18 C17 120.1(4) . . ?
C18 C19 H19 120.1 . . ?
C18 C19 C20 119.8(4) . . ?
C20 C19 H19 120.1 . . ?
C15 C20 H20 119.5 . . ?
C19 C20 C15 121.1(4) . . ?
C19 C20 H20 119.5 . . ?
O7 C21 H21A 109.5 . . ?
O7 C21 H21B 109.5 . . ?
O7 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C112 C111 P1 119.4(3) . . ?
C112 C111 C116 119.2(4) . . ?
C116 C111 P1 121.3(3) . . ?
C111 C112 H112 119.8 . . ?
C113 C112 C111 120.3(4) . . ?
C113 C112 H112 119.8 . . ?
C112 C113 H113 120.1 . . ?
C114 C113 C112 119.8(4) . . ?
C114 C113 H113 120.1 . . ?
C113 C114 H114 119.7 . . ?
C115 C114 C113 120.7(4) . . ?
C115 C114 H114 119.7 . . ?
C114 C115 H115 120.0 . . ?
C114 C115 C116 120.1(4) . . ?
C116 C115 H115 120.0 . . ?
C111 C116 H116 120.0 . . ?
C115 C116 C111 120.0(4) . . ?
C115 C116 H116 120.0 . . ?
C122 C121 P1 121.6(3) . . ?
C122 C121 C126 120.2(4) . . ?
C126 C121 P1 118.0(3) . . ?
C121 C122 H122 120.1 . . ?
C121 C122 C123 119.8(4) . . ?
C123 C122 H122 120.1 . . ?
C122 C123 H123 120.0 . . ?
C124 C123 C122 120.0(4) . . ?
C124 C123 H123 120.0 . . ?
C123 C124 H124 119.8 . . ?
C125 C124 C123 120.3(4) . . ?
C125 C124 H124 119.8 . . ?
C124 C125 H125 119.9 . . ?
C124 C125 C126 120.3(4) . . ?
C126 C125 H125 119.9 . . ?
C121 C126 H126 120.3 . . ?
C125 C126 C121 119.4(4) . . ?
C125 C126 H126 120.3 . . ?
P1 C131 Fe1 121.1(2) . . ?
C132 C131 Fe1 70.2(2) . . ?
C132 C131 P1 130.0(3) . . ?
C132 C131 C135 107.1(3) . . ?
C135 C131 Fe1 70.0(2) . . ?
C135 C131 P1 122.7(3) . . ?
Fe1 C132 H132 126.4 . . ?
C131 C132 Fe1 68.2(2) . . ?
C131 C132 H132 126.0 . . ?
C133 C132 Fe1 71.0(2) . . ?
C133 C132 C131 108.0(3) . . ?
C133 C132 H132 126.0 . . ?
Fe1 C133 H133 127.4 . . ?
C132 C133 Fe1 68.5(2) . . ?
C132 C133 H133 125.9 . . ?
C134 C133 Fe1 69.8(2) . . ?
C134 C133 C132 108.2(4) . . ?
C134 C133 H133 125.9 . . ?
Fe1 C134 H134 127.2 . . ?
C133 C134 Fe1 70.1(2) . . ?
C133 C134 H134 125.7 . . ?
C135 C134 Fe1 68.6(2) . . ?
C135 C134 C133 108.7(4) . . ?
C135 C134 H134 125.7 . . ?
Fe1 C135 H135 126.3 . . ?
C131 C135 Fe1 68.3(2) . . ?
C131 C135 H135 126.0 . . ?
C134 C135 Fe1 71.0(2) . . ?
C134 C135 C131 108.0(3) . . ?
C134 C135 H135 126.0 . . ?
C212 C211 P2 118.3(3) . . ?
C216 C211 P2 122.4(3) . . ?
C216 C211 C212 119.3(4) . . ?
C211 C212 H212 120.0 . . ?
C213 C212 C211 120.0(4) . . ?
C213 C212 H212 120.0 . . ?
C212 C213 H213 119.9 . . ?
C214 C213 C212 120.3(4) . . ?
C214 C213 H213 119.9 . . ?
C213 C214 H214 120.0 . . ?
C213 C214 C215 120.1(5) . . ?
C215 C214 H214 120.0 . . ?
C214 C215 H215 119.8 . . ?
C216 C215 C214 120.4(5) . . ?
C216 C215 H215 119.8 . . ?
C211 C216 H216 120.0 . . ?
C215 C216 C211 120.0(4) . . ?
C215 C216 H216 120.0 . . ?
C222 C221 P2 119.6(3) . . ?
C226 C221 P2 120.8(3) . . ?
C226 C221 C222 119.7(4) . . ?
C221 C222 H222 120.1 . . ?
C223 C222 C221 119.8(4) . . ?
C223 C222 H222 120.1 . . ?
C222 C223 H223 119.8 . . ?
C224 C223 C222 120.3(5) . . ?
C224 C223 H223 119.8 . . ?
C223 C224 H224 119.9 . . ?
C225 C224 C223 120.1(4) . . ?
C225 C224 H224 119.9 . . ?
C224 C225 H225 120.0 . . ?
C224 C225 C226 120.1(4) . . ?
C226 C225 H225 120.0 . . ?
C221 C226 C225 119.9(4) . . ?
C221 C226 H226 120.0 . . ?
C225 C226 H226 120.0 . . ?
P2 C231 Fe1 123.63(19) . . ?
C232 C231 Fe1 70.0(2) . . ?
C232 C231 P2 124.1(3) . . ?
C232 C231 C235 107.4(3) . . ?
C235 C231 Fe1 69.6(2) . . ?
C235 C231 P2 128.4(3) . . ?
Fe1 C232 H232 126.3 . . ?
C231 C232 Fe1 68.6(2) . . ?
C231 C232 H232 126.0 . . ?
C233 C232 Fe1 70.6(2) . . ?
C233 C232 C231 107.9(3) . . ?
C233 C232 H232 126.0 . . ?
Fe1 C233 H233 127.0 . . ?
C232 C233 Fe1 68.9(2) . . ?
C232 C233 H233 125.8 . . ?
C232 C233 C234 108.3(4) . . ?
C234 C233 Fe1 69.8(2) . . ?
C234 C233 H233 125.8 . . ?
Fe1 C234 H234 127.3 . . ?
C233 C234 Fe1 69.9(2) . . ?
C233 C234 H234 125.7 . . ?
C235 C234 Fe1 68.7(2) . . ?
C235 C234 C233 108.5(4) . . ?
C235 C234 H234 125.7 . . ?
Fe1 C235 H235 125.8 . . ?
C231 C235 Fe1 68.8(2) . . ?
C231 C235 H235 126.1 . . ?
C234 C235 Fe1 70.8(2) . . ?
C234 C235 C231 107.8(3) . . ?
C234 C235 H235 126.1 . . ?
Cl1S C1S Cl2S 112.3(3) . . ?
Cl1S C1S Cl3S 109.9(3) . . ?
Cl1S C1S H1S 108.2 . . ?
Cl2S C1S Cl3S 110.0(3) . . ?
Cl2S C1S H1S 108.2 . . ?
Cl3S C1S H1S 108.2 . . ?
Cl4S C2S Cl5S 108.8(3) . . ?
Cl4S C2S Cl6S 110.3(3) . . ?
Cl4S C2S H2S 108.5 . . ?
Cl5S C2S Cl6S 112.3(3) . . ?
Cl5S C2S H2S 108.5 . . ?
Cl6S C2S H2S 108.5 . . ?
Cl7S C3S Cl8S 112.7(11) . . ?
Cl7S C3S H3S 109.4 . . ?
Cl8S C3S H3S 109.4 . . ?
Cl9S C3S Cl7S 107.4(9) . . ?
Cl9S C3S Cl8S 108.5(11) . . ?
Cl9S C3S H3S 109.4 . . ?
Cl10 C4S Cl12 108.5(5) . . ?
Cl10 C4S H4S 109.4 . . ?
Cl11 C4S Cl10 110.6(6) . . ?
Cl11 C4S Cl12 109.6(5) . . ?
Cl11 C4S H4S 109.4 . . ?
Cl12 C4S H4S 109.4 . . ?
F2 P3 F3 89.65(18) . . ?
F4 P3 F2 89.47(18) . . ?
F4 P3 F3 90.29(18) . . ?
F4 P3 F5 90.27(19) . . ?
F4 P3 F6 179.3(2) . . ?
F4 P3 F111 89.73(19) . . ?
F5 P3 F2 90.57(17) . . ?
F5 P3 F3 179.4(2) . . ?
F6 P3 F2 89.8(2) . . ?
F6 P3 F3 89.7(2) . . ?
F6 P3 F5 89.7(2) . . ?
F6 P3 F111 91.0(2) . . ?
F111 P3 F2 178.72(19) . . ?
F111 P3 F3 89.35(16) . . ?
F111 P3 F5 90.44(16) . . ?
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 P1 2.2594(10) . ?
Pd1 P2 2.2814(10) . ?
Pd1 O1 2.046(3) . ?
Pd1 O3 2.046(2) . ?
Fe1 C131 2.011(4) . ?
Fe1 C132 2.037(4) . ?
Fe1 C133 2.069(4) . ?
Fe1 C134 2.065(4) . ?
Fe1 C135 2.033(4) . ?
Fe1 C231 2.025(4) . ?
Fe1 C232 2.043(4) . ?
Fe1 C233 2.065(4) . ?
Fe1 C234 2.063(4) . ?
Fe1 C235 2.035(4) . ?
P1 C111 1.823(4) . ?
P1 C121 1.823(4) . ?
P1 C131 1.787(4) . ?
P2 C211 1.819(4) . ?
P2 C221 1.822(4) . ?
P2 C231 1.804(4) . ?
O1 C1 1.282(4) . ?
O3 C3 1.294(5) . ?
O4 H4 0.8400 . ?
O4 C9 1.370(5) . ?
O5 C8 1.375(5) . ?
O5 C12 1.430(6) . ?
O6 H6 0.8400 . ?
O6 C18 1.365(5) . ?
O7 C17 1.376(5) . ?
O7 C21 1.439(5) . ?
C1 C2 1.395(5) . ?
C1 C13 1.467(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.390(6) . ?
C3 C4 1.463(5) . ?
C4 H4A 0.9500 . ?
C4 C5 1.331(5) . ?
C5 H5 0.9500 . ?
C5 C6 1.456(5) . ?
C6 C7 1.407(6) . ?
C6 C11 1.391(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.377(5) . ?
C8 C9 1.401(6) . ?
C9 C10 1.377(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.382(6) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C14 1.343(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.452(5) . ?
C15 C16 1.410(5) . ?
C15 C20 1.400(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.373(5) . ?
C17 C18 1.409(6) . ?
C18 C19 1.374(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.389(6) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C111 C112 1.394(6) . ?
C111 C116 1.404(5) . ?
C112 H112 0.9500 . ?
C112 C113 1.388(6) . ?
C113 H113 0.9500 . ?
C113 C114 1.385(7) . ?
C114 H114 0.9500 . ?
C114 C115 1.375(7) . ?
C115 H115 0.9500 . ?
C115 C116 1.389(6) . ?
C116 H116 0.9500 . ?
C121 C122 1.378(6) . ?
C121 C126 1.405(5) . ?
C122 H122 0.9500 . ?
C122 C123 1.394(6) . ?
C123 H123 0.9500 . ?
C123 C124 1.388(7) . ?
C124 H124 0.9500 . ?
C124 C125 1.378(7) . ?
C125 H125 0.9500 . ?
C125 C126 1.388(6) . ?
C126 H126 0.9500 . ?
C131 C132 1.439(5) . ?
C131 C135 1.441(5) . ?
C132 H132 0.9500 . ?
C132 C133 1.422(6) . ?
C133 H133 0.9500 . ?
C133 C134 1.418(6) . ?
C134 H134 0.9500 . ?
C134 C135 1.414(6) . ?
C135 H135 0.9500 . ?
C211 C212 1.397(6) . ?
C211 C216 1.383(6) . ?
C212 H212 0.9500 . ?
C212 C213 1.388(6) . ?
C213 H213 0.9500 . ?
C213 C214 1.363(7) . ?
C214 H214 0.9500 . ?
C214 C215 1.385(8) . ?
C215 H215 0.9500 . ?
C215 C216 1.382(7) . ?
C216 H216 0.9500 . ?
C221 C222 1.392(6) . ?
C221 C226 1.388(6) . ?
C222 H222 0.9500 . ?
C222 C223 1.383(6) . ?
C223 H223 0.9500 . ?
C223 C224 1.382(7) . ?
C224 H224 0.9500 . ?
C224 C225 1.376(7) . ?
C225 H225 0.9500 . ?
C225 C226 1.390(6) . ?
C226 H226 0.9500 . ?
C231 C232 1.438(5) . ?
C231 C235 1.441(5) . ?
C232 H232 0.9500 . ?
C232 C233 1.421(5) . ?
C233 H233 0.9500 . ?
C233 C234 1.422(6) . ?
C234 H234 0.9500 . ?
C234 C235 1.419(6) . ?
C235 H235 0.9500 . ?
Cl1S C1S 1.734(6) . ?
Cl2S C1S 1.750(6) . ?
Cl3S C1S 1.763(5) . ?
C1S H1S 1.0000 . ?
Cl4S C2S 1.740(5) . ?
Cl5S C2S 1.759(5) . ?
Cl6S C2S 1.763(5) . ?
C2S H2S 1.0000 . ?
Cl7S C3S 1.771(12) . ?
Cl8S C3S 1.774(13) . ?
Cl9S C3S 1.759(12) . ?
Cl10 C4S 1.770(8) . ?
Cl11 C4S 1.758(9) . ?
Cl12 C4S 1.778(9) . ?
C3S H3S 1.0000 . ?
C4S H4S 1.0000 . ?
P3 F2 1.598(3) . ?
P3 F3 1.604(3) . ?
P3 F4 1.586(3) . ?
P3 F5 1.598(3) . ?
P3 F6 1.587(4) . ?
P3 F111 1.596(3) . ?
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 P1 C111 C112 4.7(3) . . . . ?
Pd1 P1 C111 C116 180.0(3) . . . . ?
Pd1 P1 C121 C122 117.0(3) . . . . ?
Pd1 P1 C121 C126 -68.1(3) . . . . ?
Pd1 P1 C131 Fe1 61.2(2) . . . . ?
Pd1 P1 C131 C132 150.5(3) . . . . ?
Pd1 P1 C131 C135 -23.8(4) . . . . ?
Pd1 P2 C211 C212 -36.8(4) . . . . ?
Pd1 P2 C211 C216 144.1(4) . . . . ?
Pd1 P2 C221 C222 -38.6(3) . . . . ?
Pd1 P2 C221 C226 141.8(3) . . . . ?
Pd1 P2 C231 Fe1 13.4(3) . . . . ?
Pd1 P2 C231 C232 100.7(3) . . . . ?
Pd1 P2 C231 C235 -76.3(4) . . . . ?
Pd1 O1 C1 C2 -2.0(5) . . . . ?
Pd1 O1 C1 C13 179.3(2) . . . . ?
Pd1 O3 C3 C2 2.2(6) . . . . ?
Pd1 O3 C3 C4 -178.7(2) . . . . ?
Fe1 C131 C132 C133 -60.1(3) . . . . ?
Fe1 C131 C135 C134 60.1(3) . . . . ?
Fe1 C132 C133 C134 -58.6(3) . . . . ?
Fe1 C133 C134 C135 -57.9(3) . . . . ?
Fe1 C134 C135 C131 -58.5(3) . . . . ?
Fe1 C231 C232 C233 -59.9(3) . . . . ?
Fe1 C231 C235 C234 60.4(3) . . . . ?
Fe1 C232 C233 C234 -58.9(3) . . . . ?
Fe1 C233 C234 C235 -57.9(3) . . . . ?
Fe1 C234 C235 C231 -59.1(3) . . . . ?
P1 C111 C112 C113 176.5(3) . . . . ?
P1 C111 C116 C115 -177.4(3) . . . . ?
P1 C121 C122 C123 172.0(3) . . . . ?
P1 C121 C126 C125 -172.8(3) . . . . ?
P1 C131 C132 Fe1 -114.5(3) . . . . ?
P1 C131 C132 C133 -174.5(3) . . . . ?
P1 C131 C135 Fe1 114.8(3) . . . . ?
P1 C131 C135 C134 174.9(3) . . . . ?
P2 C211 C212 C213 -178.9(4) . . . . ?
P2 C211 C216 C215 -179.9(5) . . . . ?
P2 C221 C222 C223 179.5(3) . . . . ?
P2 C221 C226 C225 -178.6(3) . . . . ?
P2 C231 C232 Fe1 -117.7(3) . . . . ?
P2 C231 C232 C233 -177.6(3) . . . . ?
P2 C231 C235 Fe1 117.4(3) . . . . ?
P2 C231 C235 C234 177.7(3) . . . . ?
O1 C1 C2 C3 -5.8(7) . . . . ?
O1 C1 C13 C14 6.2(6) . . . . ?
O3 C3 C4 C5 -5.8(6) . . . . ?
O4 C9 C10 C11 179.5(4) . . . . ?
O5 C8 C9 O4 0.4(5) . . . . ?
O5 C8 C9 C10 178.1(4) . . . . ?
O6 C18 C19 C20 179.7(4) . . . . ?
O7 C17 C18 O6 2.3(6) . . . . ?
O7 C17 C18 C19 -177.5(4) . . . . ?
C1 C2 C3 O3 5.7(7) . . . . ?
C1 C2 C3 C4 -173.5(4) . . . . ?
C1 C13 C14 C15 177.0(4) . . . . ?
C2 C1 C13 C14 -172.7(4) . . . . ?
C2 C3 C4 C5 173.4(4) . . . . ?
C3 C4 C5 C6 -178.3(4) . . . . ?
C4 C5 C6 C7 0.4(6) . . . . ?
C4 C5 C6 C11 178.2(4) . . . . ?
C5 C6 C7 C8 177.8(4) . . . . ?
C5 C6 C11 C10 -178.9(4) . . . . ?
C6 C7 C8 O5 -179.1(4) . . . . ?
C6 C7 C8 C9 1.8(6) . . . . ?
C7 C6 C11 C10 -1.0(6) . . . . ?
C7 C8 C9 O4 179.6(4) . . . . ?
C7 C8 C9 C10 -2.7(6) . . . . ?
C8 C9 C10 C11 1.7(6) . . . . ?
C9 C10 C11 C6 0.1(6) . . . . ?
C11 C6 C7 C8 0.0(6) . . . . ?
C12 O5 C8 C7 9.0(6) . . . . ?
C12 O5 C8 C9 -171.9(4) . . . . ?
C13 C1 C2 C3 172.9(4) . . . . ?
C13 C14 C15 C16 11.3(6) . . . . ?
C13 C14 C15 C20 -165.5(4) . . . . ?
C14 C15 C16 C17 -176.3(4) . . . . ?
C14 C15 C20 C19 176.6(4) . . . . ?
C15 C16 C17 O7 177.3(4) . . . . ?
C15 C16 C17 C18 -0.8(6) . . . . ?
C16 C15 C20 C19 -0.2(6) . . . . ?
C16 C17 C18 O6 -179.4(4) . . . . ?
C16 C17 C18 C19 0.8(6) . . . . ?
C17 C18 C19 C20 -0.6(6) . . . . ?
C18 C19 C20 C15 0.3(6) . . . . ?
C20 C15 C16 C17 0.5(6) . . . . ?
C21 O7 C17 C16 -1.3(6) . . . . ?
C21 O7 C17 C18 176.9(4) . . . . ?
C111 P1 C121 C122 -122.7(3) . . . . ?
C111 P1 C121 C126 52.2(3) . . . . ?
C111 P1 C131 Fe1 -64.7(3) . . . . ?
C111 P1 C131 C132 24.7(4) . . . . ?
C111 P1 C131 C135 -149.6(3) . . . . ?
C111 C112 C113 C114 0.5(6) . . . . ?
C112 C111 C116 C115 -2.1(5) . . . . ?
C112 C113 C114 C115 -0.9(6) . . . . ?
C113 C114 C115 C116 -0.2(6) . . . . ?
C114 C115 C116 C111 1.7(6) . . . . ?
C116 C111 C112 C113 1.0(6) . . . . ?
C121 P1 C111 C112 -118.4(3) . . . . ?
C121 P1 C111 C116 56.9(3) . . . . ?
C121 P1 C131 Fe1 -171.7(2) . . . . ?
C121 P1 C131 C132 -82.3(4) . . . . ?
C121 P1 C131 C135 103.4(3) . . . . ?
C121 C122 C123 C124 1.0(7) . . . . ?
C122 C121 C126 C125 2.2(6) . . . . ?
C122 C123 C124 C125 1.4(7) . . . . ?
C123 C124 C125 C126 -2.1(6) . . . . ?
C124 C125 C126 C121 0.3(6) . . . . ?
C126 C121 C122 C123 -2.8(6) . . . . ?
C131 P1 C111 C112 131.3(3) . . . . ?
C131 P1 C111 C116 -53.3(3) . . . . ?
C131 P1 C121 C122 -8.7(4) . . . . ?
C131 P1 C121 C126 166.2(3) . . . . ?
C131 C132 C133 Fe1 58.3(3) . . . . ?
C131 C132 C133 C134 -0.3(5) . . . . ?
C132 C131 C135 Fe1 -60.7(3) . . . . ?
C132 C131 C135 C134 -0.5(4) . . . . ?
C132 C133 C134 Fe1 57.8(3) . . . . ?
C132 C133 C134 C135 -0.1(5) . . . . ?
C133 C134 C135 Fe1 58.8(3) . . . . ?
C133 C134 C135 C131 0.4(5) . . . . ?
C135 C131 C132 Fe1 60.5(3) . . . . ?
C135 C131 C132 C133 0.5(4) . . . . ?
C211 P2 C221 C222 -156.5(3) . . . . ?
C211 P2 C221 C226 23.8(4) . . . . ?
C211 P2 C231 Fe1 142.0(2) . . . . ?
C211 P2 C231 C232 -130.6(3) . . . . ?
C211 P2 C231 C235 52.4(4) . . . . ?
C211 C212 C213 C214 -0.5(8) . . . . ?
C212 C211 C216 C215 1.0(8) . . . . ?
C212 C213 C214 C215 -0.4(9) . . . . ?
C213 C214 C215 C216 1.6(10) . . . . ?
C214 C215 C216 C211 -1.9(10) . . . . ?
C216 C211 C212 C213 0.2(7) . . . . ?
C221 P2 C211 C212 78.9(4) . . . . ?
C221 P2 C211 C216 -100.1(4) . . . . ?
C221 P2 C231 Fe1 -107.8(2) . . . . ?
C221 P2 C231 C232 -20.5(4) . . . . ?
C221 P2 C231 C235 162.5(4) . . . . ?
C221 C222 C223 C224 -1.1(6) . . . . ?
C222 C221 C226 C225 1.8(6) . . . . ?
C222 C223 C224 C225 2.4(7) . . . . ?
C223 C224 C225 C226 -1.5(7) . . . . ?
C224 C225 C226 C221 -0.6(7) . . . . ?
C226 C221 C222 C223 -0.9(6) . . . . ?
C231 P2 C211 C212 -172.5(3) . . . . ?
C231 P2 C211 C216 8.4(4) . . . . ?
C231 P2 C221 C222 92.8(3) . . . . ?
C231 P2 C221 C226 -86.8(4) . . . . ?
C231 C232 C233 Fe1 58.6(3) . . . . ?
C231 C232 C233 C234 -0.2(5) . . . . ?
C232 C231 C235 Fe1 -60.0(3) . . . . ?
C232 C231 C235 C234 0.3(4) . . . . ?
C232 C233 C234 Fe1 58.3(3) . . . . ?
C232 C233 C234 C235 0.4(5) . . . . ?
C233 C234 C235 Fe1 58.7(3) . . . . ?
C233 C234 C235 C231 -0.5(5) . . . . ?
C235 C231 C232 Fe1 59.8(3) . . . . ?
C235 C231 C232 C233 -0.1(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 0.000 0.000 0.000 215.6 83.5 '1.4 CHCl3'
2 0.014 0.287 0.453 18.1 0.0 ?
3 -0.014 0.713 0.547 18.1 0.0 ?
4 0.500 0.500 0.500 215.6 83.5 '1.4 CHCl3'
5 0.486 0.787 0.047 18.1 0.0 ?
6 0.514 0.213 0.953 18.1 0.0 ?
