# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_A5
_database_code_depnum_ccdc_archive 'CCDC 2345312'
loop_
_audit_author_name
_audit_author_address
'Joao Honorato de Araujo Neto'
;Institute of Chemistry, University of Sao Paulo
Brazil
;
_audit_update_record             
;
2024-05-20 deposited with the CCDC.	2024-06-12 downloaded from the CCDC.
;
_audit_creation_date             2024-05-20
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   17.9737(3)
_cell_length_b                   15.9310(3)
_cell_length_c                   23.2031(5)
_cell_angle_alpha                90
_cell_angle_beta                 95.1174(18)
_cell_angle_gamma                90
_cell_volume                     6617.5(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    34045
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      31.7050
_cell_measurement_theta_min      1.9730
_shelx_estimated_absorpt_T_max   0.836
_shelx_estimated_absorpt_T_min   0.728
_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_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3217
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

_exptl_crystal_size_max          0.319
_exptl_crystal_size_mid          0.282
_exptl_crystal_size_min          0.175
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_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
_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_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9882
_reflns_number_total             12520
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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)'
_refine_diff_density_max         1.062
_refine_diff_density_min         -0.999
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_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_R_factor_all          0.0662
_refine_ls_R_factor_gt           0.0445
_refine_ls_restrained_S_all      1.099
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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_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_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) . . . . ?

_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.
;
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 ?

_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
;
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_A1
_database_code_depnum_ccdc_archive 'CCDC 2345314'
loop_
_audit_author_name
_audit_author_address
'Joao Honorato de Araujo Neto'
;Institute of Chemistry, University of Sao Paulo
Brazil
;
_audit_update_record             
;
2024-04-02 deposited with the CCDC.	2024-06-12 downloaded from the CCDC.
;
_audit_creation_date             2024-04-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C57 H49 O6 P2 Pd, F6 P'
_chemical_formula_sum            'C57 H49 F6 O6 P3 Pd'
_chemical_formula_weight         1143.27
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C43 H34 O5 P3 Pd1 F6'
_chemical_oxdiff_usercomment     'JD25 Jocely'
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'
F F 0.0171 0.0103 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.0442(3)
_cell_length_b                   9.5822(2)
_cell_length_c                   37.0985(7)
_cell_angle_alpha                90
_cell_angle_beta                 94.609(2)
_cell_angle_gamma                90
_cell_volume                     4976.36(18)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    32961
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      31.8200
_cell_measurement_theta_min      2.1940
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.545
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.60186
_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_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2336
_exptl_crystal_size_max          0.188
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.027
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_av_unetI/netI     0.0336
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       -45
_diffrn_reflns_number            76902
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.748
_diffrn_reflns_theta_min         1.753
_diffrn_ambient_temperature      100(1)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -66.00  24.00   0.50   65.00    --    5.98 -68.00 -29.00  180
  2  ω    -12.00  78.00   0.50   65.00    --    5.98  68.00 103.00  180
  3  ω    -23.00  27.00   0.50   65.00    --   -5.51 -99.00   0.00  100
  4  ω    -23.00  17.00   0.50   65.00    --   -5.51 -99.00  30.00   80
  5  ω    -17.00  18.00   0.50   65.00    --   -5.51 -99.00-180.00   70
  6  ω    -19.00  49.00   0.50   65.00    --   -5.51  57.00 150.00  136
  7  ω    -18.00   7.00   0.50   65.00    --   -5.51 -99.00 -60.00   50
  8  ω     -5.00  78.00   0.50   65.00    --    5.98  38.00  90.00  166
  9  ω      0.00  37.00   0.50   65.00    --    5.98 -99.00 -60.00   74
 10  ω    -51.00 -38.50   0.50   65.00    --    5.98 -19.00   0.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0370785000
_diffrn_orient_matrix_UB_12      0.0289751000
_diffrn_orient_matrix_UB_13      -0.0117964000
_diffrn_orient_matrix_UB_21      -0.0062028000
_diffrn_orient_matrix_UB_22      -0.0651685000
_diffrn_orient_matrix_UB_23      -0.0089424000
_diffrn_orient_matrix_UB_31      -0.0339841000
_diffrn_orient_matrix_UB_32      -0.0197740000
_diffrn_orient_matrix_UB_33      0.0121989000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8619
_reflns_number_total             9514
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.738
_refine_diff_density_min         -0.627
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_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     662
_refine_ls_number_reflns         9514
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0394
_refine_ls_R_factor_gt           0.0338
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0246P)²+7.2605P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0767
_refine_ls_wR_factor_ref         0.0792
_refine_special_details          ?
_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.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5A), C7(H7A), 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), C136(H136), 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), C236(H236)
2.b Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C21(H21A,H21B,H21C)
2.c Idealised tetrahedral OH refined as rotating group:
 O5(H5), O7(H7)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.32682(2) 0.23185(2) 0.60347(2) 0.01207(6) Uani 1 1 d . . . . .
P1 P 0.28196(4) 0.09824(6) 0.65029(2) 0.01266(12) Uani 1 1 d . . . . .
P2 P 0.18042(4) 0.24147(6) 0.57367(2) 0.01306(12) Uani 1 1 d . . . . .
O1 O 0.36797(11) 0.37912(17) 0.56800(4) 0.0153(3) Uani 1 1 d . . . . .
O3 O 0.46013(11) 0.21857(17) 0.62921(4) 0.0166(3) Uani 1 1 d . . . . .
O4 O 0.88361(14) 0.4361(2) 0.75139(5) 0.0360(5) Uani 1 1 d . . . . .
O5 O 0.92262(14) 0.2037(3) 0.78710(5) 0.0401(5) Uani 1 1 d . . . . .
H5 H 0.951397 0.280572 0.787131 0.060 Uiso 1 1 calc R U . . .
O6 O 0.25977(13) 0.9604(2) 0.43868(5) 0.0270(4) Uani 1 1 d . . . . .
O7 O 0.43961(13) 1.05413(19) 0.42683(5) 0.0244(4) Uani 1 1 d . . . . .
H7 H 0.386550 1.075705 0.416234 0.037 Uiso 1 1 calc R U . . .
C1 C 0.45015(16) 0.4391(2) 0.57126(6) 0.0149(5) Uani 1 1 d . . . . .
C2 C 0.52569(16) 0.4074(3) 0.59708(6) 0.0161(5) Uani 1 1 d . . . . .
H2 H 0.582023 0.461741 0.596144 0.019 Uiso 1 1 calc R U . . .
C3 C 0.52754(16) 0.3051(2) 0.62401(6) 0.0147(5) Uani 1 1 d . . . . .
C4 C 0.61237(16) 0.2994(3) 0.64965(6) 0.0176(5) Uani 1 1 d . . . . .
H4 H 0.659904 0.369260 0.648114 0.021 Uiso 1 1 calc R U . . .
C5 C 0.62649(17) 0.2008(3) 0.67517(6) 0.0189(5) Uani 1 1 d . . . . .
H5A H 0.582069 0.126009 0.674892 0.023 Uiso 1 1 calc R U . . .
C6 C 0.70570(17) 0.2004(3) 0.70350(6) 0.0216(5) Uani 1 1 d . . . . .
C7 C 0.75674(18) 0.3234(3) 0.71267(6) 0.0238(6) Uani 1 1 d . . . . .
H7A H 0.741170 0.407250 0.699858 0.029 Uiso 1 1 calc R U . . .
C8 C 0.82927(18) 0.3233(3) 0.74012(7) 0.0269(6) Uani 1 1 d . . . . .
C9 C 0.85227(18) 0.2011(3) 0.75905(7) 0.0294(7) Uani 1 1 d . . . . .
C10 C 0.8048(2) 0.0794(3) 0.75018(7) 0.0310(7) Uani 1 1 d . . . . .
H10 H 0.822139 -0.004280 0.762771 0.037 Uiso 1 1 calc R U . . .
C11 C 0.73017(19) 0.0785(3) 0.72231(7) 0.0269(6) Uani 1 1 d . . . . .
H11 H 0.696637 -0.005619 0.716409 0.032 Uiso 1 1 calc R U . . .
C12 C 0.8692(2) 0.5616(3) 0.73034(8) 0.0363(7) Uani 1 1 d . . . . .
H12A H 0.878586 0.541493 0.704965 0.054 Uiso 1 1 calc R U . . .
H12B H 0.915132 0.632715 0.739476 0.054 Uiso 1 1 calc R U . . .
H12C H 0.804082 0.595984 0.732235 0.054 Uiso 1 1 calc R U . . .
C13 C 0.46614(17) 0.5541(3) 0.54636(6) 0.0172(5) Uani 1 1 d . . . . .
H13 H 0.528244 0.593778 0.546969 0.021 Uiso 1 1 calc R U . . .
C14 C 0.39820(17) 0.6062(3) 0.52287(6) 0.0173(5) Uani 1 1 d . . . . .
H14 H 0.336753 0.564492 0.522369 0.021 Uiso 1 1 calc R U . . .
C15 C 0.41002(17) 0.7219(3) 0.49786(6) 0.0179(5) Uani 1 1 d . . . . .
C16 C 0.32952(18) 0.7832(3) 0.47958(7) 0.0209(5) Uani 1 1 d . . . . .
H16 H 0.267755 0.748715 0.483462 0.025 Uiso 1 1 calc R U . . .
C17 C 0.33851(18) 0.8935(3) 0.45589(6) 0.0202(5) Uani 1 1 d . . . . .
C18 C 0.42800(18) 0.9455(3) 0.44962(6) 0.0184(5) Uani 1 1 d . . . . .
C19 C 0.50895(17) 0.8858(3) 0.46770(6) 0.0199(5) Uani 1 1 d . . . . .
H19 H 0.570499 0.920698 0.463660 0.024 Uiso 1 1 calc R U . . .
C20 C 0.50026(17) 0.7761(3) 0.49144(6) 0.0183(5) Uani 1 1 d . . . . .
H20 H 0.556036 0.736729 0.503603 0.022 Uiso 1 1 calc R U . . .
C21 C 0.2110(2) 0.8780(3) 0.41100(8) 0.0351(7) Uani 1 1 d . . . . .
H21A H 0.255074 0.854117 0.392765 0.053 Uiso 1 1 calc R U . . .
H21B H 0.157032 0.931105 0.399619 0.053 Uiso 1 1 calc R U . . .
H21C H 0.187440 0.792275 0.421600 0.053 Uiso 1 1 calc R U . . .
C111 C 0.15687(16) 0.0931(3) 0.66018(6) 0.0161(5) Uani 1 1 d . . . . .
C112 C 0.09487(17) -0.0110(3) 0.64651(6) 0.0187(5) Uani 1 1 d . . . . .
H112 H 0.117562 -0.081784 0.631457 0.022 Uiso 1 1 calc R U . . .
C113 C 0.00004(17) -0.0120(3) 0.65472(7) 0.0242(6) Uani 1 1 d . . . . .
H113 H -0.041591 -0.083926 0.645482 0.029 Uiso 1 1 calc R U . . .
C114 C -0.03396(19) 0.0918(3) 0.67637(7) 0.0293(6) Uani 1 1 d . . . . .
H114 H -0.098561 0.090261 0.682242 0.035 Uiso 1 1 calc R U . . .
C115 C 0.02629(18) 0.1974(3) 0.68938(7) 0.0257(6) Uani 1 1 d . . . . .
H115 H 0.002374 0.269839 0.703637 0.031 Uiso 1 1 calc R U . . .
C116 C 0.12187(18) 0.1988(3) 0.68177(6) 0.0209(5) Uani 1 1 d . . . . .
H116 H 0.163174 0.270851 0.691151 0.025 Uiso 1 1 calc R U . . .
C121 C 0.32234(16) -0.0808(2) 0.64864(6) 0.0148(5) Uani 1 1 d . . . . .
C122 C 0.28576(17) -0.1848(3) 0.67026(6) 0.0189(5) Uani 1 1 d . . . . .
H122 H 0.233904 -0.164504 0.684352 0.023 Uiso 1 1 calc R U . . .
C123 C 0.32550(19) -0.3170(3) 0.67100(7) 0.0226(5) Uani 1 1 d . . . . .
H123 H 0.300699 -0.387429 0.685633 0.027 Uiso 1 1 calc R U . . .
C124 C 0.40116(19) -0.3474(3) 0.65055(7) 0.0245(6) Uani 1 1 d . . . . .
H124 H 0.428360 -0.438193 0.651383 0.029 Uiso 1 1 calc R U . . .
C125 C 0.43738(18) -0.2452(3) 0.62883(7) 0.0229(5) Uani 1 1 d . . . . .
H125 H 0.488704 -0.266557 0.614571 0.027 Uiso 1 1 calc R U . . .
C126 C 0.39851(17) -0.1122(3) 0.62800(6) 0.0178(5) Uani 1 1 d . . . . .
H126 H 0.423728 -0.042128 0.613346 0.021 Uiso 1 1 calc R U . . .
C131 C 0.34262(16) 0.1687(3) 0.69175(6) 0.0160(5) Uani 1 1 d . . . . .
C132 C 0.36707(17) 0.0830(3) 0.72161(6) 0.0206(5) Uani 1 1 d . . . . .
H132 H 0.354640 -0.014399 0.720253 0.025 Uiso 1 1 calc R U . . .
C133 C 0.40971(19) 0.1411(3) 0.75333(7) 0.0262(6) Uani 1 1 d . . . . .
H133 H 0.425088 0.082924 0.773704 0.031 Uiso 1 1 calc R U . . .
C134 C 0.42982(19) 0.2811(3) 0.75557(7) 0.0270(6) Uani 1 1 d . . . . .
H134 H 0.460211 0.319042 0.777191 0.032 Uiso 1 1 calc R U . . .
C135 C 0.40552(19) 0.3676(3) 0.72602(7) 0.0255(6) Uani 1 1 d . . . . .
H135 H 0.418822 0.464686 0.727517 0.031 Uiso 1 1 calc R U . . .
C136 C 0.36167(17) 0.3111(3) 0.69428(6) 0.0199(5) Uani 1 1 d . . . . .
H136 H 0.344659 0.370251 0.674233 0.024 Uiso 1 1 calc R U . . .
C211 C 0.12511(17) 0.0737(3) 0.56263(6) 0.0162(5) Uani 1 1 d . . . . .
C212 C 0.02888(18) 0.0617(3) 0.55039(7) 0.0225(5) Uani 1 1 d . . . . .
H212 H -0.009414 0.143086 0.547048 0.027 Uiso 1 1 calc R U . . .
C213 C -0.0111(2) -0.0687(3) 0.54307(7) 0.0303(6) Uani 1 1 d . . . . .
H213 H -0.077382 -0.076710 0.535930 0.036 Uiso 1 1 calc R U . . .
C214 C 0.0453(2) -0.1870(3) 0.54615(8) 0.0313(6) Uani 1 1 d . . . . .
H214 H 0.017563 -0.276281 0.541523 0.038 Uiso 1 1 calc R U . . .
C215 C 0.1421(2) -0.1757(3) 0.55596(7) 0.0273(6) Uani 1 1 d . . . . .
H215 H 0.181282 -0.256631 0.556925 0.033 Uiso 1 1 calc R U . . .
C216 C 0.18220(18) -0.0458(3) 0.56443(6) 0.0200(5) Uani 1 1 d . . . . .
H216 H 0.248563 -0.038348 0.571449 0.024 Uiso 1 1 calc R U . . .
C221 C 0.10430(16) 0.3534(2) 0.59834(6) 0.0151(5) Uani 1 1 d . . . . .
C222 C 0.14592(18) 0.4793(3) 0.61038(7) 0.0211(5) Uani 1 1 d . . . . .
H222 H 0.210114 0.499623 0.605893 0.025 Uiso 1 1 calc R U . . .
C223 C 0.09361(19) 0.5747(3) 0.62888(7) 0.0248(6) Uani 1 1 d . . . . .
H223 H 0.122294 0.659670 0.637280 0.030 Uiso 1 1 calc R U . . .
C224 C -0.00033(18) 0.5461(3) 0.63510(7) 0.0228(5) Uani 1 1 d . . . . .
H224 H -0.036623 0.612656 0.647136 0.027 Uiso 1 1 calc R U . . .
C225 C -0.04111(18) 0.4213(3) 0.62384(7) 0.0228(5) Uani 1 1 d . . . . .
H225 H -0.105235 0.401371 0.628505 0.027 Uiso 1 1 calc R U . . .
C226 C 0.01099(17) 0.3243(3) 0.60568(6) 0.0197(5) Uani 1 1 d . . . . .
H226 H -0.017340 0.237833 0.598282 0.024 Uiso 1 1 calc R U . . .
C231 C 0.18190(16) 0.3208(3) 0.52906(6) 0.0160(5) Uani 1 1 d . . . . .
C232 C 0.23172(18) 0.2515(3) 0.50328(7) 0.0205(5) Uani 1 1 d . . . . .
H232 H 0.265107 0.167674 0.509661 0.025 Uiso 1 1 calc R U . . .
C233 C 0.23286(18) 0.3037(3) 0.46857(7) 0.0239(6) Uani 1 1 d . . . . .
H233 H 0.267024 0.255922 0.451240 0.029 Uiso 1 1 calc R U . . .
C234 C 0.18398(19) 0.4261(3) 0.45906(7) 0.0253(6) Uani 1 1 d . . . . .
H234 H 0.184909 0.462101 0.435234 0.030 Uiso 1 1 calc R U . . .
C235 C 0.13381(18) 0.4957(3) 0.48433(7) 0.0224(5) Uani 1 1 d . . . . .
H235 H 0.100073 0.578964 0.477761 0.027 Uiso 1 1 calc R U . . .
C236 C 0.13294(17) 0.4432(3) 0.51940(6) 0.0193(5) Uani 1 1 d . . . . .
H236 H 0.098868 0.491177 0.536724 0.023 Uiso 1 1 calc R U . . .
P3 P 0.26417(5) 1.25967(7) 0.35806(2) 0.02225(15) Uani 1 1 d . . . . .
F1 F 0.18265(11) 1.21807(18) 0.38402(4) 0.0330(4) Uani 1 1 d . . . . .
F2 F 0.34487(12) 1.3026(2) 0.33261(4) 0.0421(5) Uani 1 1 d . . . . .
F3 F 0.22567(11) 1.41681(17) 0.35682(5) 0.0324(4) Uani 1 1 d . . . . .
F4 F 0.19251(14) 1.21932(19) 0.32392(4) 0.0412(4) Uani 1 1 d . . . . .
F5 F 0.30392(14) 1.10277(19) 0.36021(5) 0.0445(5) Uani 1 1 d . . . . .
F6 F 0.33444(10) 1.29656(18) 0.39317(4) 0.0277(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.2866(6) . ?
Pd1 P2 2.2569(6) . ?
Pd1 O1 2.0443(16) . ?
Pd1 O3 2.0361(16) . ?
P1 C111 1.824(2) . ?
P1 C121 1.809(2) . ?
P1 C131 1.827(2) . ?
P2 C211 1.817(2) . ?
P2 C221 1.814(2) . ?
P2 C231 1.823(2) . ?
O1 C1 1.286(3) . ?
O3 C3 1.285(3) . ?
O4 C8 1.369(4) . ?
O4 C12 1.439(4) . ?
O5 H5 0.8400 . ?
O5 C9 1.376(3) . ?
O6 C17 1.388(3) . ?
O6 C21 1.426(3) . ?
O7 H7 0.8400 . ?
O7 C18 1.359(3) . ?
C1 C2 1.404(3) . ?
C1 C13 1.467(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.398(3) . ?
C3 C4 1.465(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.341(3) . ?
C5 H5A 0.9500 . ?
C5 C6 1.468(3) . ?
C6 C7 1.407(4) . ?
C6 C11 1.389(4) . ?
C7 H7A 0.9500 . ?
C7 C8 1.381(3) . ?
C8 C9 1.391(4) . ?
C9 C10 1.369(5) . ?
C10 H10 0.9500 . ?
C10 C11 1.412(4) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C14 1.336(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.463(3) . ?
C15 C16 1.400(3) . ?
C15 C20 1.408(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(3) . ?
C17 C18 1.389(4) . ?
C18 C19 1.396(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.383(3) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C111 C112 1.392(3) . ?
C111 C116 1.404(3) . ?
C112 H112 0.9500 . ?
C112 C113 1.390(3) . ?
C113 H113 0.9500 . ?
C113 C114 1.387(4) . ?
C114 H114 0.9500 . ?
C114 C115 1.381(4) . ?
C115 H115 0.9500 . ?
C115 C116 1.394(4) . ?
C116 H116 0.9500 . ?
C121 C122 1.402(3) . ?
C121 C126 1.398(3) . ?
C122 H122 0.9500 . ?
C122 C123 1.384(4) . ?
C123 H123 0.9500 . ?
C123 C124 1.385(4) . ?
C124 H124 0.9500 . ?
C124 C125 1.390(4) . ?
C125 H125 0.9500 . ?
C125 C126 1.386(4) . ?
C126 H126 0.9500 . ?
C131 C132 1.400(3) . ?
C131 C136 1.392(4) . ?
C132 H132 0.9500 . ?
C132 C133 1.393(4) . ?
C133 H133 0.9500 . ?
C133 C134 1.372(4) . ?
C134 H134 0.9500 . ?
C134 C135 1.395(4) . ?
C135 H135 0.9500 . ?
C135 C136 1.393(3) . ?
C136 H136 0.9500 . ?
C211 C212 1.395(3) . ?
C211 C216 1.396(4) . ?
C212 H212 0.9500 . ?
C212 C213 1.388(4) . ?
C213 H213 0.9500 . ?
C213 C214 1.383(4) . ?
C214 H214 0.9500 . ?
C214 C215 1.383(4) . ?
C215 H215 0.9500 . ?
C215 C216 1.392(4) . ?
C216 H216 0.9500 . ?
C221 C222 1.398(3) . ?
C221 C226 1.388(3) . ?
C222 H222 0.9500 . ?
C222 C223 1.388(4) . ?
C223 H223 0.9500 . ?
C223 C224 1.385(4) . ?
C224 H224 0.9500 . ?
C224 C225 1.376(4) . ?
C225 H225 0.9500 . ?
C225 C226 1.390(4) . ?
C226 H226 0.9500 . ?
C231 C232 1.398(3) . ?
C231 C236 1.392(3) . ?
C232 H232 0.9500 . ?
C232 C233 1.383(3) . ?
C233 H233 0.9500 . ?
C233 C234 1.390(4) . ?
C234 H234 0.9500 . ?
C234 C235 1.388(4) . ?
C235 H235 0.9500 . ?
C235 C236 1.396(3) . ?
C236 H236 0.9500 . ?
P3 F1 1.6043(17) . ?
P3 F2 1.5866(17) . ?
P3 F3 1.5993(17) . ?
P3 F4 1.6005(17) . ?
P3 F5 1.6035(19) . ?
P3 F6 1.6089(15) . ?

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
P2 Pd1 P1 95.69(2) . . ?
O1 Pd1 P1 170.01(5) . . ?
O1 Pd1 P2 87.13(5) . . ?
O3 Pd1 P1 84.72(5) . . ?
O3 Pd1 P2 178.18(5) . . ?
O3 Pd1 O1 92.76(6) . . ?
C111 P1 Pd1 119.77(8) . . ?
C111 P1 C131 103.42(10) . . ?
C121 P1 Pd1 113.51(8) . . ?
C121 P1 C111 106.91(11) . . ?
C121 P1 C131 104.64(11) . . ?
C131 P1 Pd1 107.11(8) . . ?
C211 P2 Pd1 115.48(8) . . ?
C211 P2 C231 101.55(10) . . ?
C221 P2 Pd1 109.12(8) . . ?
C221 P2 C211 112.23(11) . . ?
C221 P2 C231 105.18(11) . . ?
C231 P2 Pd1 112.67(8) . . ?
C1 O1 Pd1 123.08(14) . . ?
C3 O3 Pd1 123.37(14) . . ?
C8 O4 C12 116.3(2) . . ?
C9 O5 H5 109.5 . . ?
C17 O6 C21 113.2(2) . . ?
C18 O7 H7 109.5 . . ?
O1 C1 C2 126.2(2) . . ?
O1 C1 C13 117.3(2) . . ?
C2 C1 C13 116.5(2) . . ?
C1 C2 H2 116.3 . . ?
C3 C2 C1 127.5(2) . . ?
C3 C2 H2 116.3 . . ?
O3 C3 C2 126.0(2) . . ?
O3 C3 C4 116.7(2) . . ?
C2 C3 C4 117.2(2) . . ?
C3 C4 H4 118.3 . . ?
C5 C4 C3 123.5(2) . . ?
C5 C4 H4 118.3 . . ?
C4 C5 H5A 117.7 . . ?
C4 C5 C6 124.6(2) . . ?
C6 C5 H5A 117.7 . . ?
C7 C6 C5 120.8(2) . . ?
C11 C6 C5 120.3(2) . . ?
C11 C6 C7 118.8(2) . . ?
C6 C7 H7A 119.7 . . ?
C8 C7 C6 120.6(3) . . ?
C8 C7 H7A 119.7 . . ?
O4 C8 C7 125.8(3) . . ?
O4 C8 C9 114.2(2) . . ?
C7 C8 C9 120.0(3) . . ?
O5 C9 C8 119.3(3) . . ?
C10 C9 O5 120.2(3) . . ?
C10 C9 C8 120.5(2) . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.0(3) . . ?
C11 C10 H10 120.0 . . ?
C6 C11 C10 120.1(3) . . ?
C6 C11 H11 120.0 . . ?
C10 C11 H11 120.0 . . ?
O4 C12 H12A 109.5 . . ?
O4 C12 H12B 109.5 . . ?
O4 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C1 C13 H13 118.2 . . ?
C14 C13 C1 123.6(2) . . ?
C14 C13 H13 118.2 . . ?
C13 C14 H14 117.1 . . ?
C13 C14 C15 125.8(2) . . ?
C15 C14 H14 117.1 . . ?
C16 C15 C14 119.8(2) . . ?
C16 C15 C20 117.8(2) . . ?
C20 C15 C14 122.4(2) . . ?
C15 C16 H16 119.5 . . ?
C17 C16 C15 121.1(2) . . ?
C17 C16 H16 119.5 . . ?
O6 C17 C18 117.1(2) . . ?
C16 C17 O6 122.2(2) . . ?
C16 C17 C18 120.6(2) . . ?
O7 C18 C17 122.3(2) . . ?
O7 C18 C19 118.6(2) . . ?
C17 C18 C19 119.1(2) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 120.5(2) . . ?
C20 C19 H19 119.7 . . ?
C15 C20 H20 119.5 . . ?
C19 C20 C15 121.0(2) . . ?
C19 C20 H20 119.5 . . ?
O6 C21 H21A 109.5 . . ?
O6 C21 H21B 109.5 . . ?
O6 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C112 C111 P1 122.01(19) . . ?
C112 C111 C116 119.1(2) . . ?
C116 C111 P1 118.84(19) . . ?
C111 C112 H112 119.8 . . ?
C113 C112 C111 120.5(2) . . ?
C113 C112 H112 119.8 . . ?
C112 C113 H113 119.9 . . ?
C114 C113 C112 120.2(3) . . ?
C114 C113 H113 119.9 . . ?
C113 C114 H114 120.1 . . ?
C115 C114 C113 119.9(2) . . ?
C115 C114 H114 120.1 . . ?
C114 C115 H115 119.7 . . ?
C114 C115 C116 120.6(3) . . ?
C116 C115 H115 119.7 . . ?
C111 C116 H116 120.1 . . ?
C115 C116 C111 119.7(2) . . ?
C115 C116 H116 120.1 . . ?
C122 C121 P1 121.61(18) . . ?
C126 C121 P1 118.59(18) . . ?
C126 C121 C122 119.5(2) . . ?
C121 C122 H122 120.1 . . ?
C123 C122 C121 119.7(2) . . ?
C123 C122 H122 120.1 . . ?
C122 C123 H123 119.7 . . ?
C122 C123 C124 120.5(2) . . ?
C124 C123 H123 119.7 . . ?
C123 C124 H124 119.9 . . ?
C123 C124 C125 120.1(2) . . ?
C125 C124 H124 119.9 . . ?
C124 C125 H125 120.0 . . ?
C126 C125 C124 119.9(2) . . ?
C126 C125 H125 120.0 . . ?
C121 C126 H126 119.9 . . ?
C125 C126 C121 120.2(2) . . ?
C125 C126 H126 119.9 . . ?
C132 C131 P1 121.17(19) . . ?
C136 C131 P1 119.56(18) . . ?
C136 C131 C132 119.2(2) . . ?
C131 C132 H132 120.1 . . ?
C133 C132 C131 119.7(2) . . ?
C133 C132 H132 120.1 . . ?
C132 C133 H133 119.5 . . ?
C134 C133 C132 121.0(2) . . ?
C134 C133 H133 119.5 . . ?
C133 C134 H134 120.1 . . ?
C133 C134 C135 119.8(2) . . ?
C135 C134 H134 120.1 . . ?
C134 C135 H135 120.1 . . ?
C136 C135 C134 119.8(3) . . ?
C136 C135 H135 120.1 . . ?
C131 C136 C135 120.5(2) . . ?
C131 C136 H136 119.8 . . ?
C135 C136 H136 119.8 . . ?
C212 C211 P2 122.12(19) . . ?
C212 C211 C216 119.0(2) . . ?
C216 C211 P2 118.75(18) . . ?
C211 C212 H212 119.9 . . ?
C213 C212 C211 120.3(3) . . ?
C213 C212 H212 119.9 . . ?
C212 C213 H213 119.9 . . ?
C214 C213 C212 120.1(3) . . ?
C214 C213 H213 119.9 . . ?
C213 C214 H214 119.9 . . ?
C215 C214 C213 120.1(3) . . ?
C215 C214 H214 119.9 . . ?
C214 C215 H215 120.0 . . ?
C214 C215 C216 120.1(3) . . ?
C216 C215 H215 120.0 . . ?
C211 C216 H216 119.9 . . ?
C215 C216 C211 120.2(2) . . ?
C215 C216 H216 119.9 . . ?
C222 C221 P2 115.05(18) . . ?
C226 C221 P2 125.74(19) . . ?
C226 C221 C222 119.2(2) . . ?
C221 C222 H222 119.9 . . ?
C223 C222 C221 120.1(2) . . ?
C223 C222 H222 119.9 . . ?
C222 C223 H223 120.0 . . ?
C224 C223 C222 120.1(2) . . ?
C224 C223 H223 120.0 . . ?
C223 C224 H224 120.0 . . ?
C225 C224 C223 120.0(2) . . ?
C225 C224 H224 120.0 . . ?
C224 C225 H225 119.8 . . ?
C224 C225 C226 120.4(2) . . ?
C226 C225 H225 119.8 . . ?
C221 C226 C225 120.2(2) . . ?
C221 C226 H226 119.9 . . ?
C225 C226 H226 119.9 . . ?
C232 C231 P2 117.77(18) . . ?
C236 C231 P2 122.93(18) . . ?
C236 C231 C232 119.2(2) . . ?
C231 C232 H232 119.7 . . ?
C233 C232 C231 120.6(2) . . ?
C233 C232 H232 119.7 . . ?
C232 C233 H233 120.0 . . ?
C232 C233 C234 120.0(2) . . ?
C234 C233 H233 120.0 . . ?
C233 C234 H234 120.0 . . ?
C235 C234 C233 120.1(2) . . ?
C235 C234 H234 120.0 . . ?
C234 C235 H235 120.0 . . ?
C234 C235 C236 120.0(2) . . ?
C236 C235 H235 120.0 . . ?
C231 C236 C235 120.1(2) . . ?
C231 C236 H236 119.9 . . ?
C235 C236 H236 119.9 . . ?
F1 P3 F6 89.41(8) . . ?
F2 P3 F1 179.32(11) . . ?
F2 P3 F3 89.70(10) . . ?
F2 P3 F4 91.46(10) . . ?
F2 P3 F5 90.58(11) . . ?
F2 P3 F6 90.21(9) . . ?
F3 P3 F1 89.74(9) . . ?
F3 P3 F4 90.86(10) . . ?
F3 P3 F5 178.70(10) . . ?
F3 P3 F6 90.03(9) . . ?
F4 P3 F1 88.93(10) . . ?
F4 P3 F5 90.41(10) . . ?
F4 P3 F6 178.11(10) . . ?
F5 P3 F1 89.98(10) . . ?
F5 P3 F6 88.70(10) . . ?

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 95.0(2) . . . . ?
Pd1 P1 C111 C116 -84.00(19) . . . . ?
Pd1 P1 C121 C122 -166.46(17) . . . . ?
Pd1 P1 C121 C126 20.1(2) . . . . ?
Pd1 P1 C131 C132 -150.61(17) . . . . ?
Pd1 P1 C131 C136 31.9(2) . . . . ?
Pd1 P2 C211 C212 167.94(17) . . . . ?
Pd1 P2 C211 C216 -16.0(2) . . . . ?
Pd1 P2 C221 C222 45.39(19) . . . . ?
Pd1 P2 C221 C226 -134.93(19) . . . . ?
Pd1 P2 C231 C232 64.6(2) . . . . ?
Pd1 P2 C231 C236 -117.93(19) . . . . ?
Pd1 O1 C1 C2 5.1(3) . . . . ?
Pd1 O1 C1 C13 -173.11(15) . . . . ?
Pd1 O3 C3 C2 -9.6(3) . . . . ?
Pd1 O3 C3 C4 167.76(15) . . . . ?
P1 C111 C112 C113 179.73(18) . . . . ?
P1 C111 C116 C115 179.43(19) . . . . ?
P1 C121 C122 C123 -173.28(19) . . . . ?
P1 C121 C126 C125 173.80(19) . . . . ?
P1 C131 C132 C133 -177.34(19) . . . . ?
P1 C131 C136 C135 178.24(19) . . . . ?
P2 C211 C212 C213 -178.5(2) . . . . ?
P2 C211 C216 C215 -179.66(19) . . . . ?
P2 C221 C222 C223 178.6(2) . . . . ?
P2 C221 C226 C225 -177.73(19) . . . . ?
P2 C231 C232 C233 177.78(19) . . . . ?
P2 C231 C236 C235 -177.42(19) . . . . ?
O1 C1 C2 C3 0.5(4) . . . . ?
O1 C1 C13 C14 5.6(4) . . . . ?
O3 C3 C4 C5 7.2(3) . . . . ?
O4 C8 C9 O5 1.9(3) . . . . ?
O4 C8 C9 C10 -178.8(2) . . . . ?
O5 C9 C10 C11 177.5(2) . . . . ?
O6 C17 C18 O7 -2.1(4) . . . . ?
O6 C17 C18 C19 177.0(2) . . . . ?
O7 C18 C19 C20 179.3(2) . . . . ?
C1 C2 C3 O3 2.0(4) . . . . ?
C1 C2 C3 C4 -175.3(2) . . . . ?
C1 C13 C14 C15 179.1(2) . . . . ?
C2 C1 C13 C14 -172.8(2) . . . . ?
C2 C3 C4 C5 -175.2(2) . . . . ?
C3 C4 C5 C6 -173.5(2) . . . . ?
C4 C5 C6 C7 19.2(4) . . . . ?
C4 C5 C6 C11 -162.2(2) . . . . ?
C5 C6 C7 C8 178.0(2) . . . . ?
C5 C6 C11 C10 -178.4(2) . . . . ?
C6 C7 C8 O4 -180.0(2) . . . . ?
C6 C7 C8 C9 -0.2(4) . . . . ?
C7 C6 C11 C10 0.3(4) . . . . ?
C7 C8 C9 O5 -177.9(2) . . . . ?
C7 C8 C9 C10 1.4(4) . . . . ?
C8 C9 C10 C11 -1.8(4) . . . . ?
C9 C10 C11 C6 1.0(4) . . . . ?
C11 C6 C7 C8 -0.6(4) . . . . ?
C12 O4 C8 C7 -6.2(4) . . . . ?
C12 O4 C8 C9 174.0(2) . . . . ?
C13 C1 C2 C3 178.7(2) . . . . ?
C13 C14 C15 C16 -168.1(2) . . . . ?
C13 C14 C15 C20 11.4(4) . . . . ?
C14 C15 C16 C17 179.6(2) . . . . ?
C14 C15 C20 C19 -179.8(2) . . . . ?
C15 C16 C17 O6 -177.0(2) . . . . ?
C15 C16 C17 C18 0.3(4) . . . . ?
C16 C15 C20 C19 -0.4(4) . . . . ?
C16 C17 C18 O7 -179.5(2) . . . . ?
C16 C17 C18 C19 -0.4(4) . . . . ?
C17 C18 C19 C20 0.2(4) . . . . ?
C18 C19 C20 C15 0.2(4) . . . . ?
C20 C15 C16 C17 0.1(4) . . . . ?
C21 O6 C17 C16 -72.1(3) . . . . ?
C21 O6 C17 C18 110.5(3) . . . . ?
C111 P1 C121 C122 -32.2(2) . . . . ?
C111 P1 C121 C126 154.35(18) . . . . ?
C111 P1 C131 C132 82.0(2) . . . . ?
C111 P1 C131 C136 -95.5(2) . . . . ?
C111 C112 C113 C114 0.7(4) . . . . ?
C112 C111 C116 C115 0.4(4) . . . . ?
C112 C113 C114 C115 0.9(4) . . . . ?
C113 C114 C115 C116 -1.8(4) . . . . ?
C114 C115 C116 C111 1.1(4) . . . . ?
C116 C111 C112 C113 -1.3(3) . . . . ?
C121 P1 C111 C112 -35.9(2) . . . . ?
C121 P1 C111 C116 145.13(19) . . . . ?
C121 P1 C131 C132 -29.8(2) . . . . ?
C121 P1 C131 C136 152.69(19) . . . . ?
C121 C122 C123 C124 0.0(4) . . . . ?
C122 C121 C126 C125 0.2(4) . . . . ?
C122 C123 C124 C125 -0.5(4) . . . . ?
C123 C124 C125 C126 0.9(4) . . . . ?
C124 C125 C126 C121 -0.7(4) . . . . ?
C126 C121 C122 C123 0.1(4) . . . . ?
C131 P1 C111 C112 -146.0(2) . . . . ?
C131 P1 C111 C116 35.0(2) . . . . ?
C131 P1 C121 C122 77.1(2) . . . . ?
C131 P1 C121 C126 -96.37(19) . . . . ?
C131 C132 C133 C134 -1.2(4) . . . . ?
C132 C131 C136 C135 0.7(4) . . . . ?
C132 C133 C134 C135 1.4(4) . . . . ?
C133 C134 C135 C136 -0.5(4) . . . . ?
C134 C135 C136 C131 -0.5(4) . . . . ?
C136 C131 C132 C133 0.2(4) . . . . ?
C211 P2 C221 C222 174.71(17) . . . . ?
C211 P2 C221 C226 -5.6(2) . . . . ?
C211 P2 C231 C232 -59.5(2) . . . . ?
C211 P2 C231 C236 117.9(2) . . . . ?
C211 C212 C213 C214 -3.2(4) . . . . ?
C212 C211 C216 C215 -3.4(3) . . . . ?
C212 C213 C214 C215 -1.1(4) . . . . ?
C213 C214 C215 C216 3.0(4) . . . . ?
C214 C215 C216 C211 -0.8(4) . . . . ?
C216 C211 C212 C213 5.4(4) . . . . ?
C221 P2 C211 C212 42.0(2) . . . . ?
C221 P2 C211 C216 -141.88(18) . . . . ?
C221 P2 C231 C232 -176.64(19) . . . . ?
C221 P2 C231 C236 0.8(2) . . . . ?
C221 C222 C223 C224 -0.7(4) . . . . ?
C222 C221 C226 C225 1.9(4) . . . . ?
C222 C223 C224 C225 1.8(4) . . . . ?
C223 C224 C225 C226 -1.0(4) . . . . ?
C224 C225 C226 C221 -0.9(4) . . . . ?
C226 C221 C222 C223 -1.1(4) . . . . ?
C231 P2 C211 C212 -69.8(2) . . . . ?
C231 P2 C211 C216 106.27(19) . . . . ?
C231 P2 C221 C222 -75.72(19) . . . . ?
C231 P2 C221 C226 104.0(2) . . . . ?
C231 C232 C233 C234 -0.1(4) . . . . ?
C232 C231 C236 C235 0.0(4) . . . . ?
C232 C233 C234 C235 -0.2(4) . . . . ?
C233 C234 C235 C236 0.4(4) . . . . ?
C234 C235 C236 C231 -0.3(4) . . . . ?
C236 C231 C232 C233 0.2(4) . . . . ?

_olex2_date_sample_data_collection 2022-06-07
_olex2_date_sample_submission    2022-06-01
_olex2_submission_original_sample_id jh1
_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 1.573
_oxdiff_exptl_absorpt_empirical_full_min 0.641
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_A4
_database_code_depnum_ccdc_archive 'CCDC 2345313'
loop_
_audit_author_name
_audit_author_address
'Joao Honorato de Araujo Neto'
;Institute of Chemistry, University of Sao Paulo
Brazil
;
_audit_update_record             
;
2024-04-02 deposited with the CCDC.	2024-06-12 downloaded from the CCDC.
;
_audit_creation_date             2024-04-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2024.02.16 svn.r378c4104 for OlexSys, GUI svn.r6928)
;
_shelx_SHELXL_version_number     2018/3
# start Validation Reply Form
_vrf_PLAT973_A4                  
;
PROBLEM: Check Calcd Positive Resid. Density on       Pd1       2.31 eA-3
RESPONSE: This should originate from the absorption correction or Fourier truncation error.
;

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C49 H47 O6 P2 Pd, F6 P, 2.4[H2O], 0.7[H2O]'
_chemical_formula_sum            'C49 H53.20 F6 O9.10 P3 Pd'
_chemical_formula_weight         1101.02
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Cu1 O4 P3 C44 H55'
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'
F F 0.0171 0.0103 '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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0366(6)
_cell_length_b                   16.4302(12)
_cell_length_c                   19.0475(13)
_cell_angle_alpha                112.064(7)
_cell_angle_beta                 96.129(6)
_cell_angle_gamma                101.480(6)
_cell_volume                     2516.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9840
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31.6060
_cell_measurement_theta_min      2.7880
_shelx_estimated_absorpt_T_max   0.978
_shelx_estimated_absorpt_T_min   0.901
_exptl_absorpt_coefficient_mu    0.540
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.956
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.100a (Rigaku Oxford Diffraction, 2023)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1130
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-13 1 5 0.0715
13 -3 -3 0.1070
-1 -18 -5 0.0280
1 -17 24 0.0601
-2 17 -24 0.0184
2 19 1 0.0146
7 6 -23 0.0928
1 18 4 0.0103

_exptl_crystal_size_max          0.198
_exptl_crystal_size_mid          0.097
_exptl_crystal_size_min          0.041
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-12.5908 1.1514 5.3469 0.5422 -0.4882 0.6839
12.6994 -2.8287 -3.0036 -0.5890 0.5304 -0.6097
-1.2182 -18.1258 -4.6768 0.6409 0.7118 0.2873
1.1678 -17.2254 24.0367 -0.4836 0.4355 0.7593
-2.1350 17.3219 -23.6376 0.5255 -0.4731 -0.7071
2.4523 19.0421 0.6041 -0.5985 -0.6647 -0.4472
7.2671 6.3599 -23.4965 0.2116 0.2350 -0.9487
1.4390 18.3268 3.9669 -0.6348 -0.7050 -0.3162

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1043
_diffrn_reflns_av_unetI/netI     0.0925
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            47070
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.515
_diffrn_reflns_theta_min         2.530
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean ?
_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    -69.00 118.00   1.00   90.00    --   27.63  54.00 -90.00  187
  2  ω    -69.00 118.00   1.00   90.00    --   27.63  54.00  30.00  187
  3  ω    -69.00 118.00   1.00   90.00    --   27.63  54.00 150.00  187
  4  ω    -69.00 118.00   1.00   90.00    --   27.63  54.00  90.00  187
  5  ω    -69.00 118.00   1.00   90.00    --   27.63  54.00-150.00  187
  6  ω    -69.00 -11.00   1.00   90.00    --   27.63  54.00-180.00   58
  7  ω    -69.00  92.00   1.00   90.00    --   27.63  54.00   0.00  161
;
_diffrn_measurement_device       'two-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Mini (ROW)'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0593713000
_diffrn_orient_matrix_UB_12      -0.0227205000
_diffrn_orient_matrix_UB_13      -0.0335181000
_diffrn_orient_matrix_UB_21      0.0305961000
_diffrn_orient_matrix_UB_22      -0.0384989000
_diffrn_orient_matrix_UB_23      -0.0109593000
_diffrn_orient_matrix_UB_31      -0.0470925000
_diffrn_orient_matrix_UB_32      -0.0180845000
_diffrn_orient_matrix_UB_33      0.0209155000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Rigaku (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6349
_reflns_number_total             9360
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.100a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         2.011
_refine_diff_density_min         -1.399
_refine_diff_density_rms         0.144
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         9360
_refine_ls_number_restraints     151
_refine_ls_R_factor_all          0.1083
_refine_ls_R_factor_gt           0.0799
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1629P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2239
_refine_ls_wR_factor_ref         0.2576
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 P3-F3 = P3-F4 = P3-F1 = P3-F2 = P3-F6 = P3-F5
 1.65 with sigma of 0.02
 F3-F1 \\sim F4-F2 \\sim F5-F6
 with sigma of 0.05
 P3-F3 \\sim P3-F4 \\sim P3-F1 \\sim P3-F2 \\sim P3-F6 \\sim P3-F5
 with sigma of 0.02
 F3-F4 \\sim F3-F2 \\sim F3-F6 \\sim F3-F5 \\sim F1-F4 \\sim F1-F2 \\sim F1-F6
\\sim F1-F5
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
P3 \\sim F3 \\sim F4 \\sim F1 \\sim F2 \\sim F6 \\sim F5: within 2A with sigma
of 0.04 and sigma for terminal atoms of 0.08 within 2A
4. Rigid body (RIGU) restrains
 P3, F3, F4, F1, F2, F6, F5
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5.a Secondary CH2 refined with riding coordinates:
 C012(H01A,H01B), C013(H01C,H01D), C015(H01E,H01F), C01C(H01G,H01H)
5.b Aromatic/amide H refined with riding coordinates:
 C1A(H1A), C3B(H3BA), C4B(H4B), C3A(H3AA), C10B(H10B), C6A(H6A), C4A(H4A),
 C6B(H6B), C211(H211), C9B(H9B), C125(H125), C10A(H10A), C111(H111), C221(H221),
  C115(H115), C212(H212), C225(H225), C224(H224), C121(H121), C9A(H9A),
 C113(H113), C114(H114), C215(H215), C112(H112), C223(H223), C222(H222),
 C214(H214), C213(H213), C124(H124), C122(H122), C123(H123)
5.c Idealised Me refined as rotating group:
 C11A(H11A,H11B,H11C), C11B(H11D,H11E,H11F)
5.d Idealised tetrahedral OH refined as rotating group:
 O3B(H3B), O3A(H3A)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.23560(5) 0.45935(3) 0.25831(2) 0.0403(2) Uani 1 1 d . . . . .
P1 P 0.03333(19) 0.34719(11) 0.17794(9) 0.0426(4) Uani 1 1 d . . . . .
P2 P 0.31350(19) 0.49427(11) 0.16237(9) 0.0417(4) Uani 1 1 d . . . . .
O1A O 0.4236(4) 0.5561(3) 0.3372(2) 0.0381(9) Uani 1 1 d . . . . .
O1B O 0.1543(5) 0.4229(3) 0.3416(2) 0.0407(10) Uani 1 1 d . . . . .
O3B O -0.3578(6) 0.2241(4) 0.6075(3) 0.0608(13) Uani 1 1 d . . . . .
H3B H -0.423629 0.177639 0.578615 0.091 Uiso 1 1 calc R U . . .
O2B O -0.4455(6) 0.1531(4) 0.4527(3) 0.0685(15) Uani 1 1 d . . . . .
O2A O 1.1336(6) 0.9291(4) 0.4626(3) 0.0711(15) Uani 1 1 d . . . . .
O3A O 1.1830(6) 0.9871(4) 0.6166(3) 0.0799(17) Uani 1 1 d . . . . .
H3A H 1.240237 0.996897 0.588400 0.120 Uiso 1 1 calc R U . . .
C1A C 0.3513(7) 0.5277(4) 0.4456(4) 0.0458(15) Uani 1 1 d . . . . .
H1A H 0.386015 0.546001 0.498322 0.055 Uiso 1 1 calc R U . . .
C5B C -0.0952(7) 0.3303(4) 0.4823(4) 0.0430(14) Uani 1 1 d . . . . .
C3B C 0.1312(7) 0.4282(4) 0.4618(4) 0.0431(14) Uani 1 1 d . . . . .
H3BA H 0.172467 0.453693 0.514533 0.052 Uiso 1 1 calc R U . . .
C2A C 0.4426(7) 0.5720(4) 0.4093(4) 0.0425(14) Uani 1 1 d . . . . .
C8B C -0.2750(8) 0.2579(5) 0.5650(4) 0.0474(16) Uani 1 1 d . . . . .
C4B C -0.0013(7) 0.3651(4) 0.4366(4) 0.0418(14) Uani 1 1 d . . . . .
H4B H -0.039254 0.339757 0.383600 0.050 Uiso 1 1 calc R U . . .
C3A C 0.5766(7) 0.6462(4) 0.4593(4) 0.0457(15) Uani 1 1 d . . . . .
H3AA H 0.597287 0.656552 0.511242 0.055 Uiso 1 1 calc R U . . .
C120 C 0.0828(8) 0.2402(5) 0.1598(4) 0.0529(17) Uani 1 1 d . . . . .
C7B C -0.3152(8) 0.2229(5) 0.4849(4) 0.0492(16) Uani 1 1 d . . . . .
C110 C -0.1325(8) 0.3452(5) 0.2240(4) 0.0522(17) Uani 1 1 d . . . . .
C5A C 0.7980(8) 0.7767(4) 0.4850(4) 0.0480(15) Uani 1 1 d . . . . .
C2B C 0.2167(7) 0.4604(4) 0.4128(3) 0.0408(14) Uani 1 1 d . . . . .
C10B C -0.0555(8) 0.3648(4) 0.5629(4) 0.0492(16) Uani 1 1 d . . . . .
H10B H 0.031869 0.412566 0.589519 0.059 Uiso 1 1 calc R U . . .
C6A C 0.9005(7) 0.8174(4) 0.4503(4) 0.0484(15) Uani 1 1 d . . . . .
H6A H 0.882012 0.795968 0.396707 0.058 Uiso 1 1 calc R U . . .
C4A C 0.6704(8) 0.6997(4) 0.4362(4) 0.0469(15) Uani 1 1 d . . . . .
H4A H 0.652660 0.686526 0.383636 0.056 Uiso 1 1 calc R U . . .
C6B C -0.2238(8) 0.2602(5) 0.4450(4) 0.0508(16) Uani 1 1 d . . . . .
H6B H -0.250933 0.236914 0.391366 0.061 Uiso 1 1 calc R U . . .
C210 C 0.3761(8) 0.4052(5) 0.0929(3) 0.0468(15) Uani 1 1 d . . . . .
C211 C 0.4227(8) 0.3392(5) 0.1142(4) 0.0562(17) Uani 1 1 d . . . . .
H211 H 0.412125 0.338815 0.162074 0.067 Uiso 1 1 calc R U . . .
C9B C -0.1466(8) 0.3278(4) 0.6031(4) 0.0480(16) Uani 1 1 d . . . . .
H9B H -0.119718 0.350966 0.656671 0.058 Uiso 1 1 calc R U . . .
C7A C 1.0244(8) 0.8863(5) 0.4918(4) 0.0522(16) Uani 1 1 d . . . . .
C220 C 0.4774(8) 0.5928(4) 0.1978(4) 0.0476(15) Uani 1 1 d . . . . .
C125 C 0.0835(11) 0.1816(6) 0.0847(5) 0.074(2) Uani 1 1 d . . . . .
H125 H 0.053497 0.194575 0.042678 0.089 Uiso 1 1 calc R U . . .
C10A C 0.8305(8) 0.8086(5) 0.5650(4) 0.0598(19) Uani 1 1 d . . . . .
H10A H 0.766136 0.781633 0.589578 0.072 Uiso 1 1 calc R U . . .
C111 C -0.1682(9) 0.4250(6) 0.2646(4) 0.0616(19) Uani 1 1 d . . . . .
H111 H -0.103923 0.479534 0.269724 0.074 Uiso 1 1 calc R U . . .
C221 C 0.6241(9) 0.5851(6) 0.1900(5) 0.068(2) Uani 1 1 d . . . . .
H221 H 0.642879 0.528058 0.168803 0.081 Uiso 1 1 calc R U . . .
C115 C -0.2304(8) 0.2652(6) 0.2157(5) 0.063(2) Uani 1 1 d . . . . .
H115 H -0.210905 0.209920 0.187187 0.076 Uiso 1 1 calc R U . . .
C012 C 0.0124(9) 0.5165(5) 0.1258(5) 0.066(2) Uani 1 1 d . . . . .
H01A H 0.023677 0.534622 0.181135 0.080 Uiso 1 1 calc R U . . .
H01B H -0.032899 0.559246 0.112984 0.080 Uiso 1 1 calc R U . . .
C013 C 0.1717(8) 0.5248(5) 0.1063(5) 0.062(2) Uani 1 1 d . . . . .
H01C H 0.213444 0.587132 0.113366 0.074 Uiso 1 1 calc R U . . .
H01D H 0.160702 0.486537 0.051952 0.074 Uiso 1 1 calc R U . . .
C212 C 0.4828(9) 0.2764(5) 0.0652(5) 0.068(2) Uani 1 1 d . . . . .
H212 H 0.512268 0.233133 0.079994 0.082 Uiso 1 1 calc R U . . .
C015 C -0.0376(8) 0.3442(5) 0.0840(4) 0.0553(17) Uani 1 1 d . . . . .
H01E H 0.045103 0.340636 0.055297 0.066 Uiso 1 1 calc R U . . .
H01F H -0.119867 0.289130 0.055936 0.066 Uiso 1 1 calc R U . . .
C225 C 0.4541(9) 0.6781(5) 0.2324(4) 0.0582(18) Uani 1 1 d . . . . .
H225 H 0.356034 0.683749 0.239952 0.070 Uiso 1 1 calc R U . . .
C224 C 0.5717(10) 0.7537(5) 0.2556(4) 0.065(2) Uani 1 1 d . . . . .
H224 H 0.554467 0.810966 0.278974 0.078 Uiso 1 1 calc R U . . .
C121 C 0.1317(10) 0.2195(5) 0.2211(5) 0.067(2) Uani 1 1 d . . . . .
H121 H 0.134376 0.259761 0.271278 0.080 Uiso 1 1 calc R U . . .
C8A C 1.0571(8) 0.9181(5) 0.5731(5) 0.0590(19) Uani 1 1 d . . . . .
C9A C 0.9560(9) 0.8791(6) 0.6080(5) 0.071(2) Uani 1 1 d . . . . .
H9A H 0.973584 0.901244 0.661676 0.086 Uiso 1 1 calc R U . . .
C01C C -0.0971(8) 0.4244(6) 0.0860(4) 0.063(2) Uani 1 1 d . . . . .
H01G H -0.133908 0.414957 0.033113 0.075 Uiso 1 1 calc R U . . .
H01H H -0.185273 0.424373 0.110915 0.075 Uiso 1 1 calc R U . . .
C113 C -0.3915(10) 0.3458(8) 0.2894(5) 0.081(3) Uani 1 1 d . . . . .
H113 H -0.479026 0.345663 0.311029 0.097 Uiso 1 1 calc R U . . .
C114 C -0.3568(10) 0.2670(8) 0.2496(6) 0.084(3) Uani 1 1 d . . . . .
H114 H -0.420381 0.212509 0.245024 0.101 Uiso 1 1 calc R U . . .
C215 C 0.3974(11) 0.4012(6) 0.0206(4) 0.073(2) Uani 1 1 d . . . . .
H215 H 0.370593 0.444491 0.005022 0.088 Uiso 1 1 calc R U . . .
C11A C 1.1105(10) 0.8979(6) 0.3809(5) 0.077(2) Uani 1 1 d . . . . .
H11A H 1.098775 0.833445 0.358171 0.116 Uiso 1 1 calc R U . . .
H11B H 1.197760 0.927996 0.367135 0.116 Uiso 1 1 calc R U . . .
H11C H 1.019263 0.911194 0.362189 0.116 Uiso 1 1 calc R U . . .
C112 C -0.2940(9) 0.4270(7) 0.2973(5) 0.078(2) Uani 1 1 d . . . . .
H112 H -0.314914 0.482187 0.324853 0.093 Uiso 1 1 calc R U . . .
C223 C 0.7186(11) 0.7454(6) 0.2442(5) 0.073(2) Uani 1 1 d . . . . .
H223 H 0.799094 0.796970 0.257450 0.087 Uiso 1 1 calc R U . . .
C222 C 0.7427(11) 0.6622(6) 0.2138(6) 0.084(3) Uani 1 1 d . . . . .
H222 H 0.841915 0.656658 0.208688 0.101 Uiso 1 1 calc R U . . .
C214 C 0.4547(11) 0.3381(7) -0.0274(4) 0.079(3) Uani 1 1 d . . . . .
H214 H 0.463216 0.336954 -0.076005 0.094 Uiso 1 1 calc R U . . .
C213 C 0.5009(11) 0.2754(6) -0.0058(5) 0.079(3) Uani 1 1 d . . . . .
H213 H 0.543987 0.232675 -0.038499 0.095 Uiso 1 1 calc R U . . .
C11B C -0.4927(10) 0.1139(7) 0.3720(5) 0.087(3) Uani 1 1 d . . . . .
H11D H -0.416657 0.085413 0.348937 0.130 Uiso 1 1 calc R U . . .
H11E H -0.504150 0.160254 0.354288 0.130 Uiso 1 1 calc R U . . .
H11F H -0.589469 0.069160 0.357493 0.130 Uiso 1 1 calc R U . . .
C124 C 0.1314(13) 0.1020(6) 0.0746(6) 0.092(3) Uani 1 1 d . . . . .
H124 H 0.132353 0.061560 0.025104 0.111 Uiso 1 1 calc R U . . .
C122 C 0.1750(12) 0.1434(6) 0.2099(6) 0.086(3) Uani 1 1 d . . . . .
H122 H 0.204569 0.130685 0.252192 0.104 Uiso 1 1 calc R U . . .
C123 C 0.1766(13) 0.0833(6) 0.1369(7) 0.097(3) Uani 1 1 d . . . . .
H123 H 0.207964 0.030659 0.129655 0.116 Uiso 1 1 calc R U . . .
P3 P 0.1460(4) 0.8143(2) 0.15113(15) 0.0906(8) Uani 1 1 d D U . . .
F3 F 0.0902(19) 0.8919(8) 0.2008(5) 0.305(8) Uani 1 1 d D U . . .
F4 F 0.1658(14) 0.8521(5) 0.0891(4) 0.190(4) Uani 1 1 d D U . . .
F1 F 0.2127(12) 0.7369(5) 0.1034(5) 0.181(4) Uani 1 1 d D U . . .
F2 F 0.1171(11) 0.7667(6) 0.2078(4) 0.166(3) Uani 1 1 d D U . . .
F6 F 0.3046(11) 0.8618(9) 0.2008(7) 0.255(6) Uani 1 1 d D U . . .
F5 F -0.0128(10) 0.7539(10) 0.1005(6) 0.261(6) Uani 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.2411(17) . ?
Pd1 P2 2.2507(15) . ?
Pd1 O1A 2.063(4) . ?
Pd1 O1B 2.050(4) . ?
P1 C120 1.817(7) . ?
P1 C110 1.817(7) . ?
P1 C015 1.814(7) . ?
P2 C210 1.803(7) . ?
P2 C220 1.811(7) . ?
P2 C013 1.844(7) . ?
O1A C2A 1.282(7) . ?
O1B C2B 1.268(7) . ?
O3B H3B 0.8200 . ?
O3B C8B 1.350(7) . ?
O2B C7B 1.363(8) . ?
O2B C11B 1.403(9) . ?
O2A C7A 1.383(8) . ?
O2A C11A 1.419(9) . ?
O3A H3A 0.8200 . ?
O3A C8A 1.358(9) . ?
C1A H1A 0.9300 . ?
C1A C2A 1.397(8) . ?
C1A C2B 1.369(9) . ?
C5B C4B 1.463(8) . ?
C5B C10B 1.399(9) . ?
C5B C6B 1.362(9) . ?
C3B H3BA 0.9300 . ?
C3B C4B 1.322(9) . ?
C3B C2B 1.453(8) . ?
C2A C3A 1.468(9) . ?
C8B C7B 1.390(9) . ?
C8B C9B 1.362(9) . ?
C4B H4B 0.9300 . ?
C3A H3AA 0.9300 . ?
C3A C4A 1.325(8) . ?
C120 C125 1.394(10) . ?
C120 C121 1.387(10) . ?
C7B C6B 1.386(8) . ?
C110 C111 1.371(10) . ?
C110 C115 1.373(10) . ?
C5A C6A 1.400(9) . ?
C5A C4A 1.449(9) . ?
C5A C10A 1.388(10) . ?
C10B H10B 0.9300 . ?
C10B C9B 1.384(8) . ?
C6A H6A 0.9300 . ?
C6A C7A 1.339(9) . ?
C4A H4A 0.9300 . ?
C6B H6B 0.9300 . ?
C210 C211 1.411(10) . ?
C210 C215 1.389(9) . ?
C211 H211 0.9300 . ?
C211 C212 1.355(10) . ?
C9B H9B 0.9300 . ?
C7A C8A 1.412(10) . ?
C220 C221 1.375(10) . ?
C220 C225 1.377(10) . ?
C125 H125 0.9300 . ?
C125 C124 1.410(13) . ?
C10A H10A 0.9300 . ?
C10A C9A 1.366(10) . ?
C111 H111 0.9300 . ?
C111 C112 1.354(10) . ?
C221 H221 0.9300 . ?
C221 C222 1.372(11) . ?
C115 H115 0.9300 . ?
C115 C114 1.371(12) . ?
C012 H01A 0.9700 . ?
C012 H01B 0.9700 . ?
C012 C013 1.517(10) . ?
C012 C01C 1.492(10) . ?
C013 H01C 0.9700 . ?
C013 H01D 0.9700 . ?
C212 H212 0.9300 . ?
C212 C213 1.374(12) . ?
C015 H01E 0.9700 . ?
C015 H01F 0.9700 . ?
C015 C01C 1.509(11) . ?
C225 H225 0.9300 . ?
C225 C224 1.353(10) . ?
C224 H224 0.9300 . ?
C224 C223 1.393(12) . ?
C121 H121 0.9300 . ?
C121 C122 1.332(12) . ?
C8A C9A 1.380(10) . ?
C9A H9A 0.9300 . ?
C01C H01G 0.9700 . ?
C01C H01H 0.9700 . ?
C113 H113 0.9300 . ?
C113 C114 1.350(13) . ?
C113 C112 1.391(13) . ?
C114 H114 0.9300 . ?
C215 H215 0.9300 . ?
C215 C214 1.335(12) . ?
C11A H11A 0.9600 . ?
C11A H11B 0.9600 . ?
C11A H11C 0.9600 . ?
C112 H112 0.9300 . ?
C223 H223 0.9300 . ?
C223 C222 1.343(12) . ?
C222 H222 0.9300 . ?
C214 H214 0.9300 . ?
C214 C213 1.364(13) . ?
C213 H213 0.9300 . ?
C11B H11D 0.9600 . ?
C11B H11E 0.9600 . ?
C11B H11F 0.9600 . ?
C124 H124 0.9300 . ?
C124 C123 1.373(15) . ?
C122 H122 0.9300 . ?
C122 C123 1.374(13) . ?
C123 H123 0.9300 . ?
P3 F3 1.492(7) . ?
P3 F4 1.539(6) . ?
P3 F1 1.536(7) . ?
P3 F2 1.567(6) . ?
P3 F6 1.506(8) . ?
P3 F5 1.547(8) . ?

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 92.92(6) . . ?
O1A Pd1 P1 175.30(11) . . ?
O1A Pd1 P2 90.87(11) . . ?
O1B Pd1 P1 84.09(12) . . ?
O1B Pd1 P2 176.98(11) . . ?
O1B Pd1 O1A 92.14(15) . . ?
C120 P1 Pd1 107.6(2) . . ?
C110 P1 Pd1 110.3(2) . . ?
C110 P1 C120 106.9(3) . . ?
C015 P1 Pd1 119.9(2) . . ?
C015 P1 C120 106.3(3) . . ?
C015 P1 C110 105.1(3) . . ?
C210 P2 Pd1 113.3(2) . . ?
C210 P2 C220 104.8(3) . . ?
C210 P2 C013 106.2(4) . . ?
C220 P2 Pd1 112.3(2) . . ?
C220 P2 C013 103.1(3) . . ?
C013 P2 Pd1 116.0(2) . . ?
C2A O1A Pd1 121.6(4) . . ?
C2B O1B Pd1 124.6(4) . . ?
C8B O3B H3B 109.5 . . ?
C7B O2B C11B 118.2(6) . . ?
C7A O2A C11A 116.7(6) . . ?
C8A O3A H3A 109.5 . . ?
C2A C1A H1A 116.2 . . ?
C2B C1A H1A 116.2 . . ?
C2B C1A C2A 127.7(6) . . ?
C10B C5B C4B 122.3(6) . . ?
C6B C5B C4B 119.0(6) . . ?
C6B C5B C10B 118.7(5) . . ?
C4B C3B H3BA 117.7 . . ?
C4B C3B C2B 124.5(6) . . ?
C2B C3B H3BA 117.7 . . ?
O1A C2A C1A 127.9(6) . . ?
O1A C2A C3A 115.6(5) . . ?
C1A C2A C3A 116.5(6) . . ?
O3B C8B C7B 122.3(6) . . ?
O3B C8B C9B 117.9(6) . . ?
C9B C8B C7B 119.7(5) . . ?
C5B C4B H4B 116.1 . . ?
C3B C4B C5B 127.7(6) . . ?
C3B C4B H4B 116.1 . . ?
C2A C3A H3AA 117.4 . . ?
C4A C3A C2A 125.1(6) . . ?
C4A C3A H3AA 117.4 . . ?
C125 C120 P1 120.3(6) . . ?
C121 C120 P1 120.1(6) . . ?
C121 C120 C125 119.4(7) . . ?
O2B C7B C8B 115.0(5) . . ?
O2B C7B C6B 125.8(6) . . ?
C6B C7B C8B 119.2(6) . . ?
C111 C110 P1 119.8(6) . . ?
C111 C110 C115 118.1(7) . . ?
C115 C110 P1 122.0(6) . . ?
C6A C5A C4A 119.0(6) . . ?
C10A C5A C6A 117.7(6) . . ?
C10A C5A C4A 123.1(6) . . ?
O1B C2B C1A 126.0(5) . . ?
O1B C2B C3B 114.6(5) . . ?
C1A C2B C3B 119.4(6) . . ?
C5B C10B H10B 120.1 . . ?
C9B C10B C5B 119.9(6) . . ?
C9B C10B H10B 120.1 . . ?
C5A C6A H6A 118.9 . . ?
C7A C6A C5A 122.2(7) . . ?
C7A C6A H6A 118.9 . . ?
C3A C4A C5A 126.3(6) . . ?
C3A C4A H4A 116.8 . . ?
C5A C4A H4A 116.8 . . ?
C5B C6B C7B 121.7(6) . . ?
C5B C6B H6B 119.2 . . ?
C7B C6B H6B 119.2 . . ?
C211 C210 P2 119.5(5) . . ?
C215 C210 P2 124.3(6) . . ?
C215 C210 C211 115.9(7) . . ?
C210 C211 H211 119.8 . . ?
C212 C211 C210 120.4(7) . . ?
C212 C211 H211 119.8 . . ?
C8B C9B C10B 120.9(6) . . ?
C8B C9B H9B 119.6 . . ?
C10B C9B H9B 119.6 . . ?
O2A C7A C8A 113.9(6) . . ?
C6A C7A O2A 126.2(7) . . ?
C6A C7A C8A 119.8(6) . . ?
C221 C220 P2 122.0(6) . . ?
C221 C220 C225 118.9(7) . . ?
C225 C220 P2 119.1(5) . . ?
C120 C125 H125 121.1 . . ?
C120 C125 C124 117.7(8) . . ?
C124 C125 H125 121.1 . . ?
C5A C10A H10A 119.6 . . ?
C9A C10A C5A 120.7(7) . . ?
C9A C10A H10A 119.6 . . ?
C110 C111 H111 118.9 . . ?
C112 C111 C110 122.2(8) . . ?
C112 C111 H111 118.9 . . ?
C220 C221 H221 120.2 . . ?
C222 C221 C220 119.7(8) . . ?
C222 C221 H221 120.2 . . ?
C110 C115 H115 120.1 . . ?
C114 C115 C110 119.9(8) . . ?
C114 C115 H115 120.1 . . ?
H01A C012 H01B 107.4 . . ?
C013 C012 H01A 108.3 . . ?
C013 C012 H01B 108.3 . . ?
C01C C012 H01A 108.3 . . ?
C01C C012 H01B 108.3 . . ?
C01C C012 C013 115.8(7) . . ?
P2 C013 H01C 108.1 . . ?
P2 C013 H01D 108.1 . . ?
C012 C013 P2 116.6(5) . . ?
C012 C013 H01C 108.1 . . ?
C012 C013 H01D 108.1 . . ?
H01C C013 H01D 107.3 . . ?
C211 C212 H212 119.4 . . ?
C211 C212 C213 121.3(8) . . ?
C213 C212 H212 119.4 . . ?
P1 C015 H01E 108.5 . . ?
P1 C015 H01F 108.5 . . ?
H01E C015 H01F 107.5 . . ?
C01C C015 P1 115.1(5) . . ?
C01C C015 H01E 108.5 . . ?
C01C C015 H01F 108.5 . . ?
C220 C225 H225 119.5 . . ?
C224 C225 C220 121.0(7) . . ?
C224 C225 H225 119.5 . . ?
C225 C224 H224 120.2 . . ?
C225 C224 C223 119.6(8) . . ?
C223 C224 H224 120.2 . . ?
C120 C121 H121 119.2 . . ?
C122 C121 C120 121.6(8) . . ?
C122 C121 H121 119.2 . . ?
O3A C8A C7A 121.1(6) . . ?
O3A C8A C9A 120.4(7) . . ?
C9A C8A C7A 118.5(7) . . ?
C10A C9A C8A 121.0(7) . . ?
C10A C9A H9A 119.5 . . ?
C8A C9A H9A 119.5 . . ?
C012 C01C C015 117.4(6) . . ?
C012 C01C H01G 107.9 . . ?
C012 C01C H01H 107.9 . . ?
C015 C01C H01G 107.9 . . ?
C015 C01C H01H 107.9 . . ?
H01G C01C H01H 107.2 . . ?
C114 C113 H113 120.6 . . ?
C114 C113 C112 118.7(8) . . ?
C112 C113 H113 120.6 . . ?
C115 C114 H114 119.1 . . ?
C113 C114 C115 121.7(9) . . ?
C113 C114 H114 119.1 . . ?
C210 C215 H215 118.5 . . ?
C214 C215 C210 123.0(8) . . ?
C214 C215 H215 118.5 . . ?
O2A C11A H11A 109.5 . . ?
O2A C11A H11B 109.5 . . ?
O2A C11A H11C 109.5 . . ?
H11A C11A H11B 109.5 . . ?
H11A C11A H11C 109.5 . . ?
H11B C11A H11C 109.5 . . ?
C111 C112 C113 119.3(9) . . ?
C111 C112 H112 120.3 . . ?
C113 C112 H112 120.3 . . ?
C224 C223 H223 120.3 . . ?
C222 C223 C224 119.3(8) . . ?
C222 C223 H223 120.3 . . ?
C221 C222 H222 119.3 . . ?
C223 C222 C221 121.3(9) . . ?
C223 C222 H222 119.3 . . ?
C215 C214 H214 119.8 . . ?
C215 C214 C213 120.5(7) . . ?
C213 C214 H214 119.8 . . ?
C212 C213 H213 120.6 . . ?
C214 C213 C212 118.9(8) . . ?
C214 C213 H213 120.6 . . ?
O2B C11B H11D 109.5 . . ?
O2B C11B H11E 109.5 . . ?
O2B C11B H11F 109.5 . . ?
H11D C11B H11E 109.5 . . ?
H11D C11B H11F 109.5 . . ?
H11E C11B H11F 109.5 . . ?
C125 C124 H124 119.5 . . ?
C123 C124 C125 121.0(9) . . ?
C123 C124 H124 119.5 . . ?
C121 C122 H122 119.5 . . ?
C121 C122 C123 121.0(9) . . ?
C123 C122 H122 119.5 . . ?
C124 C123 C122 119.3(8) . . ?
C124 C123 H123 120.4 . . ?
C122 C123 H123 120.4 . . ?
F3 P3 F4 93.3(6) . . ?
F3 P3 F1 176.6(8) . . ?
F3 P3 F2 90.3(6) . . ?
F3 P3 F6 88.5(7) . . ?
F3 P3 F5 97.0(8) . . ?
F4 P3 F2 174.4(5) . . ?
F4 P3 F5 87.5(6) . . ?
F1 P3 F4 87.5(4) . . ?
F1 P3 F2 89.1(4) . . ?
F1 P3 F5 86.3(6) . . ?
F6 P3 F4 97.2(7) . . ?
F6 P3 F1 88.1(7) . . ?
F6 P3 F2 87.1(6) . . ?
F6 P3 F5 172.5(8) . . ?
F5 P3 F2 87.9(6) . . ?

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 C120 C125 -120.5(6) . . . . ?
Pd1 P1 C120 C121 54.4(6) . . . . ?
Pd1 P1 C110 C111 44.2(6) . . . . ?
Pd1 P1 C110 C115 -139.9(5) . . . . ?
Pd1 P1 C015 C01C -62.3(6) . . . . ?
Pd1 P2 C210 C211 -21.5(6) . . . . ?
Pd1 P2 C210 C215 165.4(6) . . . . ?
Pd1 P2 C220 C221 104.1(6) . . . . ?
Pd1 P2 C220 C225 -77.1(6) . . . . ?
Pd1 P2 C013 C012 -4.6(7) . . . . ?
Pd1 O1A C2A C1A 3.2(9) . . . . ?
Pd1 O1A C2A C3A -176.6(4) . . . . ?
Pd1 O1B C2B C1A -3.4(9) . . . . ?
Pd1 O1B C2B C3B 175.0(4) . . . . ?
P1 C120 C125 C124 176.4(7) . . . . ?
P1 C120 C121 C122 -177.1(7) . . . . ?
P1 C110 C111 C112 177.3(6) . . . . ?
P1 C110 C115 C114 -178.0(6) . . . . ?
P1 C015 C01C C012 59.1(8) . . . . ?
P2 C210 C211 C212 -174.2(6) . . . . ?
P2 C210 C215 C214 174.9(7) . . . . ?
P2 C220 C221 C222 176.1(7) . . . . ?
P2 C220 C225 C224 -176.0(6) . . . . ?
O1A C2A C3A C4A 4.3(9) . . . . ?
O3B C8B C7B O2B 1.1(10) . . . . ?
O3B C8B C7B C6B -179.2(6) . . . . ?
O3B C8B C9B C10B 179.2(6) . . . . ?
O2B C7B C6B C5B 179.9(7) . . . . ?
O2A C7A C8A O3A 2.2(11) . . . . ?
O2A C7A C8A C9A -179.4(7) . . . . ?
O3A C8A C9A C10A -178.7(8) . . . . ?
C1A C2A C3A C4A -175.5(6) . . . . ?
C5B C10B C9B C8B 0.0(11) . . . . ?
C2A C1A C2B O1B 3.7(11) . . . . ?
C2A C1A C2B C3B -174.7(6) . . . . ?
C2A C3A C4A C5A 176.1(6) . . . . ?
C8B C7B C6B C5B 0.2(11) . . . . ?
C4B C5B C10B C9B -178.4(6) . . . . ?
C4B C5B C6B C7B 178.4(6) . . . . ?
C4B C3B C2B O1B 0.0(9) . . . . ?
C4B C3B C2B C1A 178.5(7) . . . . ?
C120 P1 C110 C111 160.9(6) . . . . ?
C120 P1 C110 C115 -23.2(7) . . . . ?
C120 P1 C015 C01C 175.5(5) . . . . ?
C120 C125 C124 C123 -0.4(15) . . . . ?
C120 C121 C122 C123 1.7(15) . . . . ?
C7B C8B C9B C10B 0.2(10) . . . . ?
C110 P1 C120 C125 121.1(6) . . . . ?
C110 P1 C120 C121 -64.0(7) . . . . ?
C110 P1 C015 C01C 62.4(6) . . . . ?
C110 C111 C112 C113 -0.5(13) . . . . ?
C110 C115 C114 C113 2.1(13) . . . . ?
C5A C6A C7A O2A 178.4(7) . . . . ?
C5A C6A C7A C8A 1.8(11) . . . . ?
C5A C10A C9A C8A -2.7(13) . . . . ?
C2B C1A C2A O1A -3.7(12) . . . . ?
C2B C1A C2A C3A 176.1(6) . . . . ?
C2B C3B C4B C5B -178.9(6) . . . . ?
C10B C5B C4B C3B 2.8(11) . . . . ?
C10B C5B C6B C7B 0.0(10) . . . . ?
C6A C5A C4A C3A 170.1(7) . . . . ?
C6A C5A C10A C9A 1.9(11) . . . . ?
C6A C7A C8A O3A 179.2(7) . . . . ?
C6A C7A C8A C9A -2.4(12) . . . . ?
C4A C5A C6A C7A -177.1(6) . . . . ?
C4A C5A C10A C9A 177.3(7) . . . . ?
C6B C5B C4B C3B -175.5(7) . . . . ?
C6B C5B C10B C9B -0.1(10) . . . . ?
C210 P2 C220 C221 -19.3(7) . . . . ?
C210 P2 C220 C225 159.5(5) . . . . ?
C210 P2 C013 C012 122.4(6) . . . . ?
C210 C211 C212 C213 0.4(12) . . . . ?
C210 C215 C214 C213 -2.4(15) . . . . ?
C211 C210 C215 C214 1.6(12) . . . . ?
C211 C212 C213 C214 -1.2(14) . . . . ?
C9B C8B C7B O2B 180.0(6) . . . . ?
C9B C8B C7B C6B -0.3(11) . . . . ?
C7A C8A C9A C10A 2.8(13) . . . . ?
C220 P2 C210 C211 101.2(6) . . . . ?
C220 P2 C210 C215 -71.8(7) . . . . ?
C220 P2 C013 C012 -127.7(6) . . . . ?
C220 C221 C222 C223 -0.4(15) . . . . ?
C220 C225 C224 C223 0.2(12) . . . . ?
C125 C120 C121 C122 -2.2(13) . . . . ?
C125 C124 C123 C122 0.0(17) . . . . ?
C10A C5A C6A C7A -1.6(11) . . . . ?
C10A C5A C4A C3A -5.2(11) . . . . ?
C111 C110 C115 C114 -2.0(11) . . . . ?
C221 C220 C225 C224 2.8(11) . . . . ?
C115 C110 C111 C112 1.2(11) . . . . ?
C013 P2 C210 C211 -150.0(5) . . . . ?
C013 P2 C210 C215 36.9(7) . . . . ?
C013 P2 C220 C221 -130.3(7) . . . . ?
C013 P2 C220 C225 48.5(6) . . . . ?
C013 C012 C01C C015 45.8(9) . . . . ?
C015 P1 C120 C125 9.2(7) . . . . ?
C015 P1 C120 C121 -175.9(6) . . . . ?
C015 P1 C110 C111 -86.3(6) . . . . ?
C015 P1 C110 C115 89.6(6) . . . . ?
C225 C220 C221 C222 -2.7(12) . . . . ?
C225 C224 C223 C222 -3.3(13) . . . . ?
C224 C223 C222 C221 3.4(14) . . . . ?
C121 C120 C125 C124 1.5(12) . . . . ?
C121 C122 C123 C124 -0.6(17) . . . . ?
C01C C012 C013 P2 -85.2(8) . . . . ?
C114 C113 C112 C111 0.6(13) . . . . ?
C215 C210 C211 C212 -0.6(11) . . . . ?
C215 C214 C213 C212 2.1(15) . . . . ?
C11A O2A C7A C6A 1.1(11) . . . . ?
C11A O2A C7A C8A 177.8(7) . . . . ?
C112 C113 C114 C115 -1.4(14) . . . . ?
C11B O2B C7B C8B -179.5(8) . . . . ?
C11B O2B C7B C6B 0.7(12) . . . . ?

_smtbx_masks_special_details     ?
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 -0.500 0.000 0.000 317.2 48.3 '4.8 H2O'
2 0.500 0.000 0.500 40.9 13.5 '1.4 H2O'

_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 1.523
_oxdiff_exptl_absorpt_empirical_full_min 0.723
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_A2
_database_code_depnum_ccdc_archive 'CCDC 2345315'
loop_
_audit_author_name
_audit_author_address
'Joao Honorato de Araujo Neto'
;Institute of Chemistry, University of Sao Paulo
Brazil
;
_audit_update_record             
;
2024-04-02 deposited with the CCDC.	2024-06-12 downloaded from the CCDC.
;
_audit_creation_date             2023-04-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C47 H43 O6 P2 Pd, F6 P, 0.6[CHCl3]'
_chemical_formula_sum            'C47 H43 F6 O6 P3 Pd'
_chemical_formula_weight         1017.12
_chemical_melting_point          ?
_chemical_oxdiff_formula         'Pd1 P3 O4 C33 H44 F6'
_chemical_oxdiff_usercomment     'Alzir - Jocely - curcumina'
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'
F F 0.0171 0.0103 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
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'

_cell_length_a                   14.0940(2)
_cell_length_b                   22.4280(3)
_cell_length_c                   16.0300(3)
_cell_angle_alpha                90
_cell_angle_beta                 112.924(2)
_cell_angle_gamma                90
_cell_volume                     4666.90(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    51698
_cell_measurement_temperature    100.00(10)
_cell_measurement_theta_max      31.6260
_cell_measurement_theta_min      2.2740
_shelx_estimated_absorpt_T_max   0.942
_shelx_estimated_absorpt_T_min   0.906
_exptl_absorpt_coefficient_mu    0.571
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.65168
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.42.49 (Rigaku Oxford Diffraction, 2022)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2072
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-2 1 2 0.0926
2 -1 -2 0.0459
-4 22 -13 0.0452
3 -21 14 0.0569
-14 -19 -3 0.0809
18 14 -11 0.0403
2 16 17 0.0769
-1 -15 -18 0.0665

_exptl_crystal_size_max          0.177
_exptl_crystal_size_mid          0.139
_exptl_crystal_size_min          0.105
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-1.9990 0.9991 1.9974 -0.0499 0.0028 -0.1071
1.9990 -0.9991 -1.9974 0.0499 -0.0028 0.1071
-4.3400 21.6006 -12.5810 -0.9259 -0.0745 0.3703
3.3581 -21.0482 13.6403 0.9020 0.0727 -0.4257
-13.7060 -18.7026 -2.6293 -0.1812 0.9711 -0.1554
17.7704 13.5120 -10.6417 0.1321 -0.7012 0.7006
2.4544 15.7972 16.7612 0.1517 -0.8207 -0.5509
-1.2284 -15.0380 -17.7219 -0.1442 0.7813 0.6073

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0472
_diffrn_reflns_av_unetI/netI     0.0211
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            94656
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.750
_diffrn_reflns_theta_min         1.871
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.00(10)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -79.00   5.00   0.50   15.00    --   -5.51 -19.00-180.00  168
  2  ω    -23.00  27.00   0.50   15.00    --   -5.51 -99.00  60.00  100
  3  ω    -23.00  27.00   0.50   15.00    --   -5.51 -99.00 -90.00  100
  4  ω    -19.00  67.00   0.50   15.00    --   -5.51  57.00  30.00  172
  5  ω    -23.00  27.00   0.50   15.00    --   -5.51 -99.00-120.00  100
  6  ω    -16.00  67.00   0.50   15.00    --   -5.51  38.00 150.00  166
  7  ω    -16.00  67.00   0.50   15.00    --   -5.51  38.00-180.00  166
  8  ω    -27.00  67.00   0.50   15.00    --   -5.51  77.00 -30.00  188
  9  ω    -16.00  69.00   0.50   15.00    --   -5.51  19.00 -90.00  170
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0379325000
_diffrn_orient_matrix_UB_12      -0.0214402000
_diffrn_orient_matrix_UB_13      0.0237017000
_diffrn_orient_matrix_UB_21      -0.0349227000
_diffrn_orient_matrix_UB_22      -0.0232450000
_diffrn_orient_matrix_UB_23      -0.0219415000
_diffrn_orient_matrix_UB_31      0.0180828000
_diffrn_orient_matrix_UB_32      0.0000577000
_diffrn_orient_matrix_UB_33      -0.0355688000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'PhotonJet (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7970
_reflns_number_total             8938
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_collection       'CrysAlisPro 1.171.42.49 (Rigaku OD, 2022)'
_computing_data_reduction        'CrysAlisPro 1.171.42.49 (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 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.650
_refine_diff_density_min         -0.479
_refine_diff_density_rms         0.060
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     572
_refine_ls_number_reflns         8938
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0328
_refine_ls_R_factor_gt           0.0277
_refine_ls_restrained_S_all      1.058
_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)+(0.0288P)²+4.8220P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0685
_refine_ls_wR_factor_ref         0.0722
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C100(H10A,H10B), C200(H20A,H20B)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C5(H5A), C7(H7A), 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),
 C212(H212), C213(H213), C214(H214), C215(H215), C216(H216), C222(H222),
 C223(H223), C224(H224), C225(H225), C226(H226)
2.c Idealised Me refined as rotating group:
 C12(H12A,H12B,H12C), C21(H21A,H21B,H21C)
2.d Idealised tetrahedral OH refined as rotating group:
 O5(H5), O7(H7)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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 0.68151(2) 0.68208(2) 0.68880(2) 0.02169(5) Uani 1 1 d . . . . .
P1 P 0.79331(4) 0.74796(2) 0.67788(3) 0.01933(11) Uani 1 1 d . . . . .
P2 P 0.74299(4) 0.70535(2) 0.83531(4) 0.02397(12) Uani 1 1 d . . . . .
O1 O 0.57636(12) 0.62481(7) 0.70474(10) 0.0292(3) Uani 1 1 d . . . . .
O3 O 0.64162(11) 0.66066(7) 0.55517(10) 0.0260(3) Uani 1 1 d . . . . .
O4 O 0.44998(12) 0.53216(7) 0.08087(10) 0.0320(3) Uani 1 1 d . . . . .
O5 O 0.59361(14) 0.57716(7) 0.02954(11) 0.0359(4) Uani 1 1 d . . . . .
H5 H 0.548459 0.551050 0.005457 0.054 Uiso 1 1 calc R U . . .
O6 O 0.08275(12) 0.45879(7) 0.62409(11) 0.0330(4) Uani 1 1 d . . . . .
O7 O 0.06256(12) 0.48446(8) 0.77798(11) 0.0336(4) Uani 1 1 d . . . . .
H7 H 0.019556 0.471233 0.728743 0.050 Uiso 1 1 calc R U . . .
C1 C 0.51472(16) 0.59338(9) 0.63839(15) 0.0246(4) Uani 1 1 d . . . . .
C2 C 0.51547(16) 0.58856(9) 0.55203(14) 0.0247(4) Uani 1 1 d . . . . .
H2 H 0.469042 0.560271 0.513071 0.030 Uiso 1 1 calc R U . . .
C3 C 0.57568(15) 0.61996(9) 0.51526(14) 0.0224(4) Uani 1 1 d . . . . .
C4 C 0.55992(16) 0.60594(9) 0.42141(14) 0.0236(4) Uani 1 1 d . . . . .
H4 H 0.508332 0.577708 0.389373 0.028 Uiso 1 1 calc R U . . .
C5 C 0.61458(16) 0.63095(9) 0.37879(14) 0.0231(4) Uani 1 1 d . . . . .
H5A H 0.664465 0.659802 0.411690 0.028 Uiso 1 1 calc R U . . .
C6 C 0.60506(16) 0.61821(9) 0.28644(14) 0.0232(4) Uani 1 1 d . . . . .
C7 C 0.52481(16) 0.58234(9) 0.22746(14) 0.0239(4) Uani 1 1 d . . . . .
H7A H 0.472999 0.567706 0.246218 0.029 Uiso 1 1 calc R U . . .
C8 C 0.52148(17) 0.56847(9) 0.14243(14) 0.0265(4) Uani 1 1 d . . . . .
C9 C 0.59636(18) 0.59067(9) 0.11338(15) 0.0285(5) Uani 1 1 d . . . . .
C10 C 0.67394(18) 0.62675(9) 0.16988(15) 0.0292(5) Uani 1 1 d . . . . .
H10 H 0.724334 0.642308 0.150080 0.035 Uiso 1 1 calc R U . . .
C11 C 0.67829(17) 0.64034(9) 0.25605(15) 0.0264(4) Uani 1 1 d . . . . .
H11 H 0.732101 0.665119 0.294767 0.032 Uiso 1 1 calc R U . . .
C12 C 0.36278(18) 0.51490(12) 0.10081(17) 0.0363(5) Uani 1 1 d . . . . .
H12A H 0.315612 0.490798 0.050864 0.054 Uiso 1 1 calc R U . . .
H12B H 0.326908 0.550655 0.108300 0.054 Uiso 1 1 calc R U . . .
H12C H 0.386392 0.491487 0.156839 0.054 Uiso 1 1 calc R U . . .
C13 C 0.43202(16) 0.56181(9) 0.65364(15) 0.0252(4) Uani 1 1 d . . . . .
H13 H 0.389874 0.535429 0.607818 0.030 Uiso 1 1 calc R U . . .
C14 C 0.41230(16) 0.56796(9) 0.72843(15) 0.0259(4) Uani 1 1 d . . . . .
H14 H 0.460782 0.589830 0.777190 0.031 Uiso 1 1 calc R U . . .
C15 C 0.32295(16) 0.54402(9) 0.74158(15) 0.0246(4) Uani 1 1 d . . . . .
C16 C 0.24685(16) 0.51160(9) 0.67296(14) 0.0244(4) Uani 1 1 d . . . . .
H16 H 0.254300 0.503871 0.617556 0.029 Uiso 1 1 calc R U . . .
C17 C 0.16170(16) 0.49102(9) 0.68560(14) 0.0247(4) Uani 1 1 d . . . . .
C18 C 0.14899(16) 0.50254(10) 0.76644(15) 0.0266(4) Uani 1 1 d . . . . .
C19 C 0.22450(16) 0.53338(10) 0.83497(14) 0.0276(5) Uani 1 1 d . . . . .
H19 H 0.217378 0.540401 0.890687 0.033 Uiso 1 1 calc R U . . .
C20 C 0.31080(16) 0.55412(10) 0.82243(14) 0.0264(4) Uani 1 1 d . . . . .
H20 H 0.362262 0.575505 0.869730 0.032 Uiso 1 1 calc R U . . .
C21 C 0.0921(2) 0.44308(12) 0.54124(16) 0.0378(6) Uani 1 1 d . . . . .
H21A H 0.032037 0.419512 0.503731 0.057 Uiso 1 1 calc R U . . .
H21B H 0.154851 0.419541 0.554496 0.057 Uiso 1 1 calc R U . . .
H21C H 0.095697 0.479413 0.508646 0.057 Uiso 1 1 calc R U . . .
C100 C 0.83332(17) 0.79788(9) 0.77581(14) 0.0239(4) Uani 1 1 d . . . . .
H10A H 0.899109 0.817552 0.783554 0.029 Uiso 1 1 calc R U . . .
H10B H 0.780574 0.829147 0.766433 0.029 Uiso 1 1 calc R U . . .
C111 C 0.90616(15) 0.71223(9) 0.67378(13) 0.0205(4) Uani 1 1 d . . . . .
C112 C 0.99092(16) 0.74526(9) 0.67584(15) 0.0259(4) Uani 1 1 d . . . . .
H112 H 0.990551 0.787495 0.680240 0.031 Uiso 1 1 calc R U . . .
C113 C 1.07580(17) 0.71618(10) 0.67142(17) 0.0325(5) Uani 1 1 d . . . . .
H113 H 1.133321 0.738618 0.672216 0.039 Uiso 1 1 calc R U . . .
C114 C 1.07692(17) 0.65449(10) 0.66586(15) 0.0300(5) Uani 1 1 d . . . . .
H114 H 1.135406 0.634746 0.663382 0.036 Uiso 1 1 calc R U . . .
C115 C 0.99295(17) 0.62165(9) 0.66391(14) 0.0271(4) Uani 1 1 d . . . . .
H115 H 0.993950 0.579395 0.660153 0.032 Uiso 1 1 calc R U . . .
C116 C 0.90742(16) 0.65024(9) 0.66742(14) 0.0238(4) Uani 1 1 d . . . . .
H116 H 0.849632 0.627602 0.665505 0.029 Uiso 1 1 calc R U . . .
C121 C 0.73665(15) 0.79199(9) 0.57623(14) 0.0224(4) Uani 1 1 d . . . . .
C122 C 0.75892(18) 0.78064(11) 0.50092(15) 0.0336(5) Uani 1 1 d . . . . .
H122 H 0.812037 0.753285 0.505086 0.040 Uiso 1 1 calc R U . . .
C123 C 0.7041(2) 0.80900(13) 0.41950(17) 0.0447(6) Uani 1 1 d . . . . .
H123 H 0.720191 0.801434 0.368175 0.054 Uiso 1 1 calc R U . . .
C124 C 0.62570(19) 0.84845(12) 0.41296(17) 0.0414(6) Uani 1 1 d . . . . .
H124 H 0.587216 0.867287 0.356812 0.050 Uiso 1 1 calc R U . . .
C125 C 0.60374(19) 0.86027(11) 0.48720(19) 0.0401(6) Uani 1 1 d . . . . .
H125 H 0.550600 0.887744 0.482541 0.048 Uiso 1 1 calc R U . . .
C126 C 0.65847(18) 0.83246(10) 0.56929(17) 0.0336(5) Uani 1 1 d . . . . .
H126 H 0.642857 0.840885 0.620633 0.040 Uiso 1 1 calc R U . . .
C200 C 0.84678(17) 0.76115(10) 0.86051(14) 0.0269(4) Uani 1 1 d . . . . .
H20A H 0.845827 0.788087 0.909097 0.032 Uiso 1 1 calc R U . . .
H20B H 0.914320 0.740657 0.882425 0.032 Uiso 1 1 calc R U . . .
C211 C 0.80017(18) 0.64139(10) 0.90527(15) 0.0295(5) Uani 1 1 d . . . . .
C212 C 0.81405(17) 0.58891(10) 0.86606(16) 0.0309(5) Uani 1 1 d . . . . .
H212 H 0.790215 0.585808 0.802034 0.037 Uiso 1 1 calc R U . . .
C213 C 0.86260(18) 0.54097(10) 0.92006(18) 0.0361(5) Uani 1 1 d . . . . .
H213 H 0.872610 0.505094 0.893041 0.043 Uiso 1 1 calc R U . . .
C214 C 0.89647(19) 0.54506(11) 1.01282(18) 0.0390(6) Uani 1 1 d . . . . .
H214 H 0.930006 0.512092 1.049742 0.047 Uiso 1 1 calc R U . . .
C215 C 0.8818(3) 0.59673(14) 1.05190(19) 0.0578(9) Uani 1 1 d . . . . .
H215 H 0.904621 0.599375 1.115906 0.069 Uiso 1 1 calc R U . . .
C216 C 0.8338(3) 0.64502(13) 0.99845(18) 0.0567(9) Uani 1 1 d . . . . .
H216 H 0.823911 0.680767 1.025838 0.068 Uiso 1 1 calc R U . . .
C221 C 0.64658(18) 0.73365(10) 0.87348(15) 0.0289(5) Uani 1 1 d . . . . .
C222 C 0.59269(19) 0.69479(10) 0.90705(15) 0.0317(5) Uani 1 1 d . . . . .
H222 H 0.607695 0.653338 0.911036 0.038 Uiso 1 1 calc R U . . .
C223 C 0.5177(2) 0.71619(11) 0.93450(18) 0.0385(6) Uani 1 1 d . . . . .
H223 H 0.482387 0.689597 0.958564 0.046 Uiso 1 1 calc R U . . .
C224 C 0.4941(3) 0.77601(12) 0.9271(2) 0.0571(9) Uani 1 1 d . . . . .
H224 H 0.442517 0.790673 0.946158 0.069 Uiso 1 1 calc R U . . .
C225 C 0.5453(3) 0.81483(12) 0.8918(3) 0.0706(12) Uani 1 1 d . . . . .
H225 H 0.527984 0.855980 0.885733 0.085 Uiso 1 1 calc R U . . .
C226 C 0.6218(2) 0.79375(11) 0.8655(2) 0.0494(7) Uani 1 1 d . . . . .
H226 H 0.657329 0.820547 0.841868 0.059 Uiso 1 1 calc R U . . .
P3 P -0.22606(4) 0.46213(2) 0.65511(4) 0.02844(13) Uani 1 1 d . . . . .
F1 F -0.16885(12) 0.52131(6) 0.70388(10) 0.0421(3) Uani 1 1 d . . . . .
F2 F -0.28238(11) 0.40236(6) 0.60714(10) 0.0442(4) Uani 1 1 d . . . . .
F3 F -0.27852(12) 0.49718(7) 0.56203(10) 0.0467(4) Uani 1 1 d . . . . .
F4 F -0.12901(11) 0.44657(7) 0.63032(10) 0.0425(3) Uani 1 1 d . . . . .
F5 F -0.17237(12) 0.42580(7) 0.74835(10) 0.0469(4) Uani 1 1 d . . . . .
F6 F -0.32112(12) 0.47753(8) 0.68168(12) 0.0540(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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 2.2162(5) . ?
Pd1 P2 2.2257(6) . ?
Pd1 O1 2.0509(14) . ?
Pd1 O3 2.0486(14) . ?
P1 C100 1.829(2) . ?
P1 C111 1.805(2) . ?
P1 C121 1.804(2) . ?
P2 C200 1.846(2) . ?
P2 C211 1.806(2) . ?
P2 C221 1.809(2) . ?
O1 C1 1.290(3) . ?
O3 C3 1.282(2) . ?
O4 C8 1.370(3) . ?
O4 C12 1.438(3) . ?
O5 H5 0.8400 . ?
O5 C9 1.364(3) . ?
O6 C17 1.370(3) . ?
O6 C21 1.429(3) . ?
O7 H7 0.8400 . ?
O7 C18 1.363(3) . ?
C1 C2 1.393(3) . ?
C1 C13 1.463(3) . ?
C2 H2 0.9500 . ?
C2 C3 1.397(3) . ?
C3 C4 1.467(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.336(3) . ?
C5 H5A 0.9500 . ?
C5 C6 1.462(3) . ?
C6 C7 1.410(3) . ?
C6 C11 1.393(3) . ?
C7 H7A 0.9500 . ?
C7 C8 1.381(3) . ?
C8 C9 1.400(3) . ?
C9 C10 1.378(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.392(3) . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 0.9500 . ?
C13 C14 1.339(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.458(3) . ?
C15 C16 1.404(3) . ?
C15 C20 1.390(3) . ?
C16 H16 0.9500 . ?
C16 C17 1.373(3) . ?
C17 C18 1.400(3) . ?
C18 C19 1.381(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.388(3) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C100 C200 1.535(3) . ?
C111 C112 1.395(3) . ?
C111 C116 1.395(3) . ?
C112 H112 0.9500 . ?
C112 C113 1.388(3) . ?
C113 H113 0.9500 . ?
C113 C114 1.387(3) . ?
C114 H114 0.9500 . ?
C114 C115 1.384(3) . ?
C115 H115 0.9500 . ?
C115 C116 1.386(3) . ?
C116 H116 0.9500 . ?
C121 C122 1.384(3) . ?
C121 C126 1.398(3) . ?
C122 H122 0.9500 . ?
C122 C123 1.385(3) . ?
C123 H123 0.9500 . ?
C123 C124 1.387(4) . ?
C124 H124 0.9500 . ?
C124 C125 1.367(4) . ?
C125 H125 0.9500 . ?
C125 C126 1.387(3) . ?
C126 H126 0.9500 . ?
C200 H20A 0.9900 . ?
C200 H20B 0.9900 . ?
C211 C212 1.384(3) . ?
C211 C216 1.382(3) . ?
C212 H212 0.9500 . ?
C212 C213 1.383(3) . ?
C213 H213 0.9500 . ?
C213 C214 1.376(4) . ?
C214 H214 0.9500 . ?
C214 C215 1.371(4) . ?
C215 H215 0.9500 . ?
C215 C216 1.383(4) . ?
C216 H216 0.9500 . ?
C221 C222 1.395(3) . ?
C221 C226 1.386(3) . ?
C222 H222 0.9500 . ?
C222 C223 1.379(3) . ?
C223 H223 0.9500 . ?
C223 C224 1.377(4) . ?
C224 H224 0.9500 . ?
C224 C225 1.384(4) . ?
C225 H225 0.9500 . ?
C225 C226 1.386(4) . ?
C226 H226 0.9500 . ?
P3 F1 1.5911(14) . ?
P3 F2 1.5946(15) . ?
P3 F3 1.5910(15) . ?
P3 F4 1.6044(14) . ?
P3 F5 1.6093(15) . ?
P3 F6 1.5938(15) . ?

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 86.01(2) . . ?
O1 Pd1 P1 176.25(4) . . ?
O1 Pd1 P2 91.07(4) . . ?
O3 Pd1 P1 89.30(4) . . ?
O3 Pd1 P2 173.61(4) . . ?
O3 Pd1 O1 93.79(6) . . ?
C100 P1 Pd1 109.35(7) . . ?
C111 P1 Pd1 111.75(7) . . ?
C111 P1 C100 108.76(10) . . ?
C121 P1 Pd1 110.98(7) . . ?
C121 P1 C100 108.67(10) . . ?
C121 P1 C111 107.24(9) . . ?
C200 P2 Pd1 109.85(7) . . ?
C211 P2 Pd1 111.41(8) . . ?
C211 P2 C200 106.18(11) . . ?
C211 P2 C221 106.32(10) . . ?
C221 P2 Pd1 113.85(8) . . ?
C221 P2 C200 108.89(10) . . ?
C1 O1 Pd1 121.80(13) . . ?
C3 O3 Pd1 122.63(13) . . ?
C8 O4 C12 116.88(17) . . ?
C9 O5 H5 109.5 . . ?
C17 O6 C21 117.14(17) . . ?
C18 O7 H7 109.5 . . ?
O1 C1 C2 126.77(19) . . ?
O1 C1 C13 116.83(18) . . ?
C2 C1 C13 116.32(19) . . ?
C1 C2 H2 115.8 . . ?
C1 C2 C3 128.4(2) . . ?
C3 C2 H2 115.8 . . ?
O3 C3 C2 126.12(19) . . ?
O3 C3 C4 117.09(18) . . ?
C2 C3 C4 116.77(18) . . ?
C3 C4 H4 118.4 . . ?
C5 C4 C3 123.20(19) . . ?
C5 C4 H4 118.4 . . ?
C4 C5 H5A 116.8 . . ?
C4 C5 C6 126.32(19) . . ?
C6 C5 H5A 116.8 . . ?
C7 C6 C5 121.59(19) . . ?
C11 C6 C5 119.76(19) . . ?
C11 C6 C7 118.62(19) . . ?
C6 C7 H7A 120.0 . . ?
C8 C7 C6 120.0(2) . . ?
C8 C7 H7A 120.0 . . ?
O4 C8 C7 125.3(2) . . ?
O4 C8 C9 114.19(18) . . ?
C7 C8 C9 120.5(2) . . ?
O5 C9 C8 120.9(2) . . ?
O5 C9 C10 119.3(2) . . ?
C10 C9 C8 119.87(19) . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.8(2) . . ?
C11 C10 H10 120.1 . . ?
C6 C11 H11 119.4 . . ?
C10 C11 C6 121.1(2) . . ?
C10 C11 H11 119.4 . . ?
O4 C12 H12A 109.5 . . ?
O4 C12 H12B 109.5 . . ?
O4 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C1 C13 H13 118.1 . . ?
C14 C13 C1 123.8(2) . . ?
C14 C13 H13 118.1 . . ?
C13 C14 H14 117.1 . . ?
C13 C14 C15 125.7(2) . . ?
C15 C14 H14 117.1 . . ?
C16 C15 C14 121.12(19) . . ?
C20 C15 C14 120.1(2) . . ?
C20 C15 C16 118.75(19) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.24(19) . . ?
C17 C16 H16 119.9 . . ?
O6 C17 C16 125.64(19) . . ?
O6 C17 C18 113.74(18) . . ?
C16 C17 C18 120.6(2) . . ?
O7 C18 C17 120.9(2) . . ?
O7 C18 C19 119.58(19) . . ?
C19 C18 C17 119.47(19) . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.0(2) . . ?
C20 C19 H19 120.0 . . ?
C15 C20 H20 119.6 . . ?
C19 C20 C15 120.9(2) . . ?
C19 C20 H20 119.6 . . ?
O6 C21 H21A 109.5 . . ?
O6 C21 H21B 109.5 . . ?
O6 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
P1 C100 H10A 109.9 . . ?
P1 C100 H10B 109.9 . . ?
H10A C100 H10B 108.3 . . ?
C200 C100 P1 108.73(14) . . ?
C200 C100 H10A 109.9 . . ?
C200 C100 H10B 109.9 . . ?
C112 C111 P1 121.46(15) . . ?
C116 C111 P1 118.80(15) . . ?
C116 C111 C112 119.73(19) . . ?
C111 C112 H112 120.1 . . ?
C113 C112 C111 119.8(2) . . ?
C113 C112 H112 120.1 . . ?
C112 C113 H113 119.9 . . ?
C114 C113 C112 120.2(2) . . ?
C114 C113 H113 119.9 . . ?
C113 C114 H114 120.0 . . ?
C115 C114 C113 120.1(2) . . ?
C115 C114 H114 120.0 . . ?
C114 C115 H115 119.9 . . ?
C114 C115 C116 120.2(2) . . ?
C116 C115 H115 119.9 . . ?
C111 C116 H116 120.0 . . ?
C115 C116 C111 120.02(19) . . ?
C115 C116 H116 120.0 . . ?
C122 C121 P1 121.07(17) . . ?
C122 C121 C126 119.3(2) . . ?
C126 C121 P1 119.02(16) . . ?
C121 C122 H122 119.8 . . ?
C121 C122 C123 120.3(2) . . ?
C123 C122 H122 119.8 . . ?
C122 C123 H123 120.0 . . ?
C122 C123 C124 120.0(2) . . ?
C124 C123 H123 120.0 . . ?
C123 C124 H124 119.9 . . ?
C125 C124 C123 120.1(2) . . ?
C125 C124 H124 119.9 . . ?
C124 C125 H125 119.7 . . ?
C124 C125 C126 120.5(2) . . ?
C126 C125 H125 119.7 . . ?
C121 C126 H126 120.1 . . ?
C125 C126 C121 119.8(2) . . ?
C125 C126 H126 120.1 . . ?
P2 C200 H20A 109.5 . . ?
P2 C200 H20B 109.5 . . ?
C100 C200 P2 110.84(15) . . ?
C100 C200 H20A 109.5 . . ?
C100 C200 H20B 109.5 . . ?
H20A C200 H20B 108.1 . . ?
C212 C211 P2 120.10(18) . . ?
C216 C211 P2 120.43(18) . . ?
C216 C211 C212 119.4(2) . . ?
C211 C212 H212 120.0 . . ?
C213 C212 C211 120.0(2) . . ?
C213 C212 H212 120.0 . . ?
C212 C213 H213 119.9 . . ?
C214 C213 C212 120.2(2) . . ?
C214 C213 H213 119.9 . . ?
C213 C214 H214 120.0 . . ?
C215 C214 C213 120.0(2) . . ?
C215 C214 H214 120.0 . . ?
C214 C215 H215 119.9 . . ?
C214 C215 C216 120.2(3) . . ?
C216 C215 H215 119.9 . . ?
C211 C216 C215 120.2(3) . . ?
C211 C216 H216 119.9 . . ?
C215 C216 H216 119.9 . . ?
C222 C221 P2 120.33(17) . . ?
C226 C221 P2 120.36(17) . . ?
C226 C221 C222 119.2(2) . . ?
C221 C222 H222 119.8 . . ?
C223 C222 C221 120.4(2) . . ?
C223 C222 H222 119.8 . . ?
C222 C223 H223 119.9 . . ?
C224 C223 C222 120.1(2) . . ?
C224 C223 H223 119.9 . . ?
C223 C224 H224 120.0 . . ?
C223 C224 C225 120.1(2) . . ?
C225 C224 H224 120.0 . . ?
C224 C225 H225 119.9 . . ?
C224 C225 C226 120.1(3) . . ?
C226 C225 H225 119.9 . . ?
C221 C226 H226 120.0 . . ?
C225 C226 C221 120.1(2) . . ?
C225 C226 H226 120.0 . . ?
F1 P3 F2 179.31(10) . . ?
F1 P3 F4 89.16(8) . . ?
F1 P3 F5 90.06(8) . . ?
F1 P3 F6 90.34(9) . . ?
F2 P3 F4 90.57(8) . . ?
F2 P3 F5 89.30(8) . . ?
F3 P3 F1 90.58(8) . . ?
F3 P3 F2 90.06(8) . . ?
F3 P3 F4 90.28(9) . . ?
F3 P3 F5 179.00(10) . . ?
F3 P3 F6 90.67(9) . . ?
F4 P3 F5 88.97(9) . . ?
F6 P3 F2 89.93(9) . . ?
F6 P3 F4 178.93(10) . . ?
F6 P3 F5 90.09(9) . . ?

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 C100 C200 39.73(16) . . . . ?
Pd1 P1 C111 C112 -173.63(15) . . . . ?
Pd1 P1 C111 C116 7.06(18) . . . . ?
Pd1 P1 C121 C122 -102.36(18) . . . . ?
Pd1 P1 C121 C126 68.65(19) . . . . ?
Pd1 P2 C200 C100 25.83(16) . . . . ?
Pd1 P2 C211 C212 8.7(2) . . . . ?
Pd1 P2 C211 C216 -173.6(2) . . . . ?
Pd1 P2 C221 C222 90.7(2) . . . . ?
Pd1 P2 C221 C226 -86.0(2) . . . . ?
Pd1 O1 C1 C2 6.5(3) . . . . ?
Pd1 O1 C1 C13 -170.13(14) . . . . ?
Pd1 O3 C3 C2 6.1(3) . . . . ?
Pd1 O3 C3 C4 -175.48(13) . . . . ?
P1 C100 C200 P2 -40.81(18) . . . . ?
P1 C111 C112 C113 -179.21(17) . . . . ?
P1 C111 C116 C115 179.83(16) . . . . ?
P1 C121 C122 C123 170.8(2) . . . . ?
P1 C121 C126 C125 -170.63(19) . . . . ?
P2 C211 C212 C213 176.70(18) . . . . ?
P2 C211 C216 C215 -177.0(3) . . . . ?
P2 C221 C222 C223 -178.7(2) . . . . ?
P2 C221 C226 C225 177.7(3) . . . . ?
O1 C1 C2 C3 -6.2(4) . . . . ?
O1 C1 C13 C14 5.9(3) . . . . ?
O3 C3 C4 C5 3.9(3) . . . . ?
O4 C8 C9 O5 1.5(3) . . . . ?
O4 C8 C9 C10 -178.65(19) . . . . ?
O5 C9 C10 C11 -179.29(19) . . . . ?
O6 C17 C18 O7 -2.5(3) . . . . ?
O6 C17 C18 C19 178.39(19) . . . . ?
O7 C18 C19 C20 -177.34(19) . . . . ?
C1 C2 C3 O3 -1.3(4) . . . . ?
C1 C2 C3 C4 -179.7(2) . . . . ?
C1 C13 C14 C15 171.1(2) . . . . ?
C2 C1 C13 C14 -171.1(2) . . . . ?
C2 C3 C4 C5 -177.6(2) . . . . ?
C3 C4 C5 C6 178.41(19) . . . . ?
C4 C5 C6 C7 8.6(3) . . . . ?
C4 C5 C6 C11 -169.5(2) . . . . ?
C5 C6 C7 C8 -176.35(19) . . . . ?
C5 C6 C11 C10 177.07(19) . . . . ?
C6 C7 C8 O4 177.18(19) . . . . ?
C6 C7 C8 C9 -1.2(3) . . . . ?
C7 C6 C11 C10 -1.1(3) . . . . ?
C7 C8 C9 O5 180.0(2) . . . . ?
C7 C8 C9 C10 -0.1(3) . . . . ?
C8 C9 C10 C11 0.8(3) . . . . ?
C9 C10 C11 C6 -0.2(3) . . . . ?
C11 C6 C7 C8 1.7(3) . . . . ?
C12 O4 C8 C7 10.3(3) . . . . ?
C12 O4 C8 C9 -171.25(19) . . . . ?
C13 C1 C2 C3 170.5(2) . . . . ?
C13 C14 C15 C16 -0.6(3) . . . . ?
C13 C14 C15 C20 -179.3(2) . . . . ?
C14 C15 C16 C17 -177.97(19) . . . . ?
C14 C15 C20 C19 177.82(19) . . . . ?
C15 C16 C17 O6 -179.70(19) . . . . ?
C15 C16 C17 C18 0.7(3) . . . . ?
C16 C15 C20 C19 -0.9(3) . . . . ?
C16 C17 C18 O7 177.17(19) . . . . ?
C16 C17 C18 C19 -1.9(3) . . . . ?
C17 C18 C19 C20 1.8(3) . . . . ?
C18 C19 C20 C15 -0.4(3) . . . . ?
C20 C15 C16 C17 0.8(3) . . . . ?
C21 O6 C17 C16 2.8(3) . . . . ?
C21 O6 C17 C18 -177.50(19) . . . . ?
C100 P1 C111 C112 -52.82(19) . . . . ?
C100 P1 C111 C116 127.88(16) . . . . ?
C100 P1 C121 C122 137.37(18) . . . . ?
C100 P1 C121 C126 -51.6(2) . . . . ?
C111 P1 C100 C200 -82.55(16) . . . . ?
C111 P1 C121 C122 20.0(2) . . . . ?
C111 P1 C121 C126 -169.03(17) . . . . ?
C111 C112 C113 C114 -0.6(3) . . . . ?
C112 C111 C116 C115 0.5(3) . . . . ?
C112 C113 C114 C115 0.5(4) . . . . ?
C113 C114 C115 C116 0.1(3) . . . . ?
C114 C115 C116 C111 -0.6(3) . . . . ?
C116 C111 C112 C113 0.1(3) . . . . ?
C121 P1 C100 C200 161.02(14) . . . . ?
C121 P1 C111 C112 64.53(19) . . . . ?
C121 P1 C111 C116 -114.78(16) . . . . ?
C121 C122 C123 C124 -0.7(4) . . . . ?
C122 C121 C126 C125 0.5(3) . . . . ?
C122 C123 C124 C125 1.3(4) . . . . ?
C123 C124 C125 C126 -0.9(4) . . . . ?
C124 C125 C126 C121 0.0(4) . . . . ?
C126 C121 C122 C123 -0.2(4) . . . . ?
C200 P2 C211 C212 -110.9(2) . . . . ?
C200 P2 C211 C216 66.8(3) . . . . ?
C200 P2 C221 C222 -146.37(19) . . . . ?
C200 P2 C221 C226 36.9(3) . . . . ?
C211 P2 C200 C100 146.42(15) . . . . ?
C211 P2 C221 C222 -32.3(2) . . . . ?
C211 P2 C221 C226 150.9(2) . . . . ?
C211 C212 C213 C214 0.6(3) . . . . ?
C212 C211 C216 C215 0.6(5) . . . . ?
C212 C213 C214 C215 0.2(4) . . . . ?
C213 C214 C215 C216 -0.6(5) . . . . ?
C214 C215 C216 C211 0.1(5) . . . . ?
C216 C211 C212 C213 -1.0(4) . . . . ?
C221 P2 C200 C100 -99.46(16) . . . . ?
C221 P2 C211 C212 133.26(19) . . . . ?
C221 P2 C211 C216 -49.1(3) . . . . ?
C221 C222 C223 C224 1.4(4) . . . . ?
C222 C221 C226 C225 0.9(5) . . . . ?
C222 C223 C224 C225 0.1(5) . . . . ?
C223 C224 C225 C226 -1.2(6) . . . . ?
C224 C225 C226 C221 0.6(6) . . . . ?
C226 C221 C222 C223 -1.9(4) . . . . ?

_smtbx_masks_special_details     ?
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 0.151 0.218 0.860 118.2 32.9 '0.6 CHCl3'
2 -0.151 0.782 0.140 118.2 32.9 '0.6 CHCl3'
3 0.349 0.718 0.640 118.2 32.9 '0.6 CHCl3'
4 0.651 0.282 0.360 118.2 33.0 '0.6 CHCl3'

_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 1.522
_oxdiff_exptl_absorpt_empirical_full_min 0.550
