# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# 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_fv757c
_database_code_depnum_ccdc_archive 'CCDC 2184726'
loop_
_audit_author_name
_audit_author_address
'Ana Albeniz'
;Universidad de Valladolid
Spain
;
_audit_update_record             
;
2022-07-07 deposited with the CCDC.	2022-11-04 downloaded from the CCDC.
;
_audit_creation_date             2022-05-16
_audit_creation_method           
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C55 H41 F5 Fe N2 O2 P2 Pd S'
_chemical_formula_sum            'C55 H41 F5 Fe N2 O2 P2 Pd S'
_chemical_formula_weight         1113.15
_chemical_absolute_configuration ?
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C55 H41 N2 O2 F5 P2 S Fe Pd'
_chemical_oxdiff_usercomment     'orange block'
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'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
S S 0.1246 0.1234 '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      orthorhombic
_space_group_IT_number           29
_space_group_name_H-M_alt        'P c a 21'
_space_group_name_Hall           'P 2c -2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   23.4624(8)
_cell_length_b                   10.2943(3)
_cell_length_c                   20.1369(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     4863.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10146
_cell_measurement_temperature    298
_cell_measurement_theta_max      26.3170
_cell_measurement_theta_min      3.2680
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.841
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.553
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2256
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-4 -3 -28 0.1529
-5 1 -2 0.0939
5 -1 -2 0.1075
-3 -3 5 0.0457
4 4 -5 0.0390
-5 1 0 0.0986
5 -1 0 0.0986
4 3 28 0.0835

_exptl_crystal_size_max          0.295
_exptl_crystal_size_mid          0.197
_exptl_crystal_size_min          0.104
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
-3.9984 -3.0003 -27.9949 0.3423 -0.0133 0.9551
-4.9989 0.9999 -1.9998 0.1799 -0.0049 0.0123
4.9991 -1.0000 -1.9994 -0.1328 0.0363 0.1167
-2.9997 -2.9996 4.9988 -0.0718 -0.2571 -0.1035
3.9995 3.9994 -4.9988 0.0761 0.3297 0.0843
-4.9990 0.9999 -0.0002 0.1563 -0.0206 -0.0522
4.9990 -0.9999 0.0002 -0.1563 0.0206 0.0522
3.9984 3.0003 27.9949 -0.3423 0.0133 -0.9551

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_unetI/netI     0.0487
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.912
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            36962
_diffrn_reflns_point_group_measured_fraction_full 0.918
_diffrn_reflns_point_group_measured_fraction_max 0.784
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.758
_diffrn_reflns_theta_min         2.632
_diffrn_ambient_temperature      298
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.912
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -77.00  12.00   1.00   37.45    --  -10.48 -57.00   0.00   89
  2  ω    -39.00  63.00   1.00   37.45    --  -10.48  57.00 150.00  102
  3  ω    -14.00  79.00   1.00   37.45    --   12.36  77.00 -90.00   93
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0253433000
_diffrn_orient_matrix_UB_12      0.0296496000
_diffrn_orient_matrix_UB_13      -0.0117856000
_diffrn_orient_matrix_UB_21      0.0155336000
_diffrn_orient_matrix_UB_22      0.0570742000
_diffrn_orient_matrix_UB_23      -0.0078586000
_diffrn_orient_matrix_UB_31      0.0054903000
_diffrn_orient_matrix_UB_32      -0.0247239000
_diffrn_orient_matrix_UB_33      -0.0322526000
_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              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.674
_reflns_Friedel_fraction_full    0.832
_reflns_Friedel_fraction_max     0.649
_reflns_number_gt                8688
_reflns_number_total             10888
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_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  (Sheldrick, 2015)'
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.625
_refine_diff_density_rms         0.070
_refine_ls_abs_structure_details 
;
 Flack x determined using 3020 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.023(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     622
_refine_ls_number_reflns         10888
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0355
_refine_ls_restrained_S_all      1.055
_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)+(0.0187P)²+0.8903P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0560
_refine_ls_wR_factor_ref         0.0651
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00I(H00I), C00K(H00K), C00L(H00L), C00N(H00N), C00O(H00O),
 C00S(H00S), C00U(H00U), C00V(H00V), C00W(H00W), C00X(H00X), C00Y(H00Y),
 C00Z(H00Z), C010(H010), C011(H011), C014(H014), C015(H015), C017(H017),
 C019(H019), C01A(H01A), C01B(H01B), C01C(H01C), C01E(H01E), C01F(H01F),
 C01G(H01G), C01I(H01I), C01J(H01J), C01K(H01K), C01L(H01L), C01M(H01M),
 C01N(H01N), C01O(H01O), C01P(H01P), C01Q(H01Q), C01R(H01R), C01S(H01S),
 C01T(H01T), C01U(H01U), C01V(H01V), C01W(H01W), C01X(H01X)
;
_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
Pd01 Pd 0.55792(2) 0.26388(2) 0.52854(2) 0.03172(8) Uani 1 1 d . . . . .
Fe02 Fe 0.52222(3) -0.02724(6) 0.37954(4) 0.04760(18) Uani 1 1 d . . . . .
S003 S 0.63163(5) 0.34712(10) 0.65914(6) 0.0379(3) Uani 1 1 d . . . . .
P004 P 0.47431(5) 0.22335(10) 0.47254(6) 0.0356(3) Uani 1 1 d . . . . .
P005 P 0.61742(5) 0.09758(11) 0.48592(6) 0.0390(3) Uani 1 1 d . . . . .
F006 F 0.54341(13) 0.5783(2) 0.51503(16) 0.0612(8) Uani 1 1 d . . . . .
F007 F 0.47458(12) 0.2376(2) 0.65043(14) 0.0526(7) Uani 1 1 d . . . . .
O008 O 0.62366(15) 0.4790(3) 0.67948(15) 0.0491(8) Uani 1 1 d . . . . .
O009 O 0.59304(13) 0.2510(3) 0.68455(15) 0.0439(8) Uani 1 1 d . . . . .
F00A F 0.41853(15) 0.4110(4) 0.72430(16) 0.0767(10) Uani 1 1 d . . . . .
N00B N 0.63102(15) 0.3319(3) 0.57867(17) 0.0349(8) Uani 1 1 d . . . . .
N00C N 0.66739(17) 0.4241(3) 0.55268(19) 0.0382(9) Uani 1 1 d . . . . .
F00D F 0.48574(17) 0.7487(2) 0.5890(2) 0.0913(12) Uani 1 1 d . . . . .
C00E C 0.5120(2) 0.4001(4) 0.5798(2) 0.0370(10) Uani 1 1 d . . . . .
C00F C 0.7003(2) 0.5465(4) 0.4621(2) 0.0432(11) Uani 1 1 d . . . . .
H00F H 0.727222 0.585145 0.489652 0.052 Uiso 1 1 calc R U . . .
F00G F 0.42858(16) 0.6683(3) 0.6983(2) 0.1042(14) Uani 1 1 d . . . . .
C00H C 0.6929(2) 0.1388(4) 0.4763(3) 0.0456(12) Uani 1 1 d . . . . .
C00I C 0.6637(2) 0.4506(4) 0.4907(2) 0.0402(11) Uani 1 1 d . . . . .
H00I H 0.637196 0.407538 0.464293 0.048 Uiso 1 1 calc R U . . .
C00J C 0.4673(2) 0.3420(4) 0.4066(2) 0.0414(12) Uani 1 1 d . . . . .
C00K C 0.6988(2) 0.5848(4) 0.3986(3) 0.0518(13) Uani 1 1 d . . . . .
H00K H 0.673435 0.541974 0.370708 0.062 Uiso 1 1 calc R U . . .
C00L C 0.7295(2) 0.1352(4) 0.5289(4) 0.0584(12) Uani 1 1 d . . . . .
H00L H 0.716772 0.103595 0.569505 0.070 Uiso 1 1 calc R U . . .
C00M C 0.40763(19) 0.2451(4) 0.5198(3) 0.0452(12) Uani 1 1 d . . . . .
C00N C 0.7127(2) 0.1777(5) 0.7022(3) 0.0583(15) Uani 1 1 d . . . . .
H00N H 0.684358 0.114604 0.700199 0.070 Uiso 1 1 calc R U . . .
C00O C 0.3837(2) 0.3679(4) 0.5258(3) 0.0518(11) Uani 1 1 d . . . . .
H00O H 0.399999 0.438051 0.503767 0.062 Uiso 1 1 calc R U . . .
C00P C 0.5135(2) 0.5318(4) 0.5668(2) 0.0435(11) Uani 1 1 d . . . . .
C00Q C 0.7008(2) 0.3030(4) 0.6850(2) 0.0430(11) Uani 1 1 d . . . . .
C00R C 0.6159(2) -0.0293(4) 0.5484(2) 0.0409(11) Uani 1 1 d . . . . .
C00S C 0.4166(2) 0.3588(5) 0.3725(3) 0.0542(13) Uani 1 1 d . . . . .
H00S H 0.385806 0.305179 0.382108 0.065 Uiso 1 1 calc R U . . .
C00T C 0.7335(2) 0.6880(4) 0.3693(3) 0.0481(12) Uani 1 1 d . . . . .
C00U C 0.7132(2) 0.1843(5) 0.4157(3) 0.0626(15) Uani 1 1 d . . . . .
H00U H 0.689321 0.185693 0.378777 0.075 Uiso 1 1 calc R U . . .
C00V C 0.5825(3) -0.1006(5) 0.6552(3) 0.0603(15) Uani 1 1 d . . . . .
H00V H 0.561073 -0.085235 0.693273 0.072 Uiso 1 1 calc R U . . .
C00W C 0.3821(3) 0.1423(5) 0.5498(3) 0.0652(16) Uani 1 1 d . . . . .
H00W H 0.396986 0.059195 0.544468 0.078 Uiso 1 1 calc R U . . .
C00X C 0.5119(2) 0.4232(4) 0.3924(2) 0.0492(13) Uani 1 1 d . . . . .
H00X H 0.546220 0.413840 0.415029 0.059 Uiso 1 1 calc R U . . .
C00Y C 0.7961(2) 0.8728(5) 0.3780(3) 0.0667(16) Uani 1 1 d . . . . .
H00Y H 0.815852 0.931948 0.404282 0.080 Uiso 1 1 calc R U . . .
C00Z C 0.5839(2) -0.0097(4) 0.6050(2) 0.0492(13) Uani 1 1 d . . . . .
H00Z H 0.562917 0.066486 0.609395 0.059 Uiso 1 1 calc R U . . .
C010 C 0.6479(2) -0.1444(4) 0.5437(3) 0.0544(14) Uani 1 1 d . . . . .
H010 H 0.670962 -0.159106 0.506889 0.065 Uiso 1 1 calc R U . . .
C011 C 0.6129(3) -0.2141(5) 0.6488(3) 0.0656(16) Uani 1 1 d . . . . .
H011 H 0.611362 -0.276304 0.682220 0.079 Uiso 1 1 calc R U . . .
C012 C 0.4802(2) 0.3642(4) 0.6344(2) 0.0405(11) Uani 1 1 d . . . . .
C013 C 0.4633(2) 0.0677(4) 0.4331(2) 0.0414(11) Uani 1 1 d . . . . .
C014 C 0.7849(2) 0.1775(5) 0.5230(5) 0.0781(17) Uani 1 1 d . . . . .
H014 H 0.809332 0.173938 0.559366 0.094 Uiso 1 1 calc R U . . .
C015 C 0.4764(2) -0.0552(4) 0.4636(3) 0.0509(13) Uani 1 1 d . . . . .
H015 H 0.490946 -0.067718 0.506089 0.061 Uiso 1 1 calc R U . . .
C016 C 0.6010(2) 0.0263(4) 0.4065(2) 0.0446(11) Uani 1 1 d . . . . .
C017 C 0.7640(2) 0.7765(4) 0.4072(3) 0.0556(14) Uani 1 1 d . . . . .
H017 H 0.762642 0.770650 0.453243 0.067 Uiso 1 1 calc R U . . .
C018 C 0.4510(2) 0.4513(5) 0.6728(3) 0.0533(13) Uani 1 1 d . . . . .
C019 C 0.4631(3) -0.1527(5) 0.4175(4) 0.0699(18) Uani 1 1 d . . . . .
H019 H 0.467607 -0.241469 0.424380 0.084 Uiso 1 1 calc R U . . .
C01A C 0.5821(2) 0.1003(5) 0.3513(3) 0.0520(13) Uani 1 1 d . . . . .
H01A H 0.577889 0.190141 0.350807 0.062 Uiso 1 1 calc R U . . .
C01B C 0.6013(2) -0.1067(5) 0.3852(3) 0.0567(14) Uani 1 1 d . . . . .
H01B H 0.611962 -0.178122 0.410580 0.068 Uiso 1 1 calc R U . . .
C01C C 0.7425(3) 0.3975(5) 0.6884(3) 0.0694(17) Uani 1 1 d . . . . .
H01C H 0.734393 0.482768 0.676375 0.083 Uiso 1 1 calc R U . . .
C01D C 0.4550(2) 0.5817(5) 0.6592(3) 0.0611(15) Uani 1 1 d . . . . .
C01E C 0.6450(3) -0.2357(4) 0.5940(3) 0.0637(16) Uani 1 1 d . . . . .
H01E H 0.665329 -0.312865 0.590178 0.076 Uiso 1 1 calc R U . . .
C01F C 0.5827(3) -0.1093(6) 0.3191(3) 0.0680(17) Uani 1 1 d . . . . .
H01F H 0.578868 -0.183741 0.293310 0.082 Uiso 1 1 calc R U . . .
C01G C 0.4421(2) 0.0410(5) 0.3684(3) 0.0545(14) Uani 1 1 d . . . . .
H01G H 0.430469 0.102439 0.337440 0.065 Uiso 1 1 calc R U . . .
C01H C 0.4847(2) 0.6204(4) 0.6053(3) 0.0583(15) Uani 1 1 d . . . . .
C01I C 0.5708(3) 0.0176(6) 0.2978(3) 0.0688(17) Uani 1 1 d . . . . .
H01I H 0.557749 0.042080 0.256015 0.083 Uiso 1 1 calc R U . . .
C01J C 0.3355(3) 0.3862(7) 0.5644(3) 0.0716(17) Uani 1 1 d . . . . .
H01J H 0.320024 0.468911 0.568979 0.086 Uiso 1 1 calc R U . . .
C01K C 0.4110(3) 0.4532(6) 0.3247(3) 0.0701(18) Uani 1 1 d . . . . .
H01K H 0.376883 0.462187 0.301653 0.084 Uiso 1 1 calc R U . . .
C01L C 0.7961(3) 0.3643(7) 0.7096(4) 0.090(2) Uani 1 1 d . . . . .
H01L H 0.824311 0.427439 0.712410 0.107 Uiso 1 1 calc R U . . .
C01M C 0.7363(3) 0.7027(6) 0.3008(3) 0.078(2) Uani 1 1 d . . . . .
H01M H 0.715445 0.647153 0.273655 0.093 Uiso 1 1 calc R U . . .
C01N C 0.7991(3) 0.8814(6) 0.3109(4) 0.085(2) Uani 1 1 d . . . . .
H01N H 0.821632 0.944914 0.291250 0.102 Uiso 1 1 calc R U . . .
C01O C 0.4419(2) -0.0955(5) 0.3594(4) 0.0696(18) Uani 1 1 d . . . . .
H01O H 0.429887 -0.139367 0.321511 0.083 Uiso 1 1 calc R U . . .
C01P C 0.5064(3) 0.5198(5) 0.3441(3) 0.0658(16) Uani 1 1 d . . . . .
H01P H 0.536879 0.574265 0.334417 0.079 Uiso 1 1 calc R U . . .
C01Q C 0.7672(3) 0.1447(6) 0.7227(3) 0.0759(19) Uani 1 1 d . . . . .
H01Q H 0.775699 0.059148 0.733759 0.091 Uiso 1 1 calc R U . . .
C01R C 0.8083(3) 0.2376(7) 0.7267(3) 0.085(2) Uani 1 1 d . . . . .
H01R H 0.844685 0.215670 0.741022 0.102 Uiso 1 1 calc R U . . .
C01S C 0.8040(3) 0.2250(6) 0.4631(5) 0.088(2) Uani 1 1 d . . . . .
H01S H 0.841194 0.255506 0.459094 0.106 Uiso 1 1 calc R U . . .
C01T C 0.4557(3) 0.5338(5) 0.3110(3) 0.0726(19) Uani 1 1 d . . . . .
H01T H 0.451775 0.598537 0.279129 0.087 Uiso 1 1 calc R U . . .
C01U C 0.7693(3) 0.7979(8) 0.2726(4) 0.095(2) Uani 1 1 d . . . . .
H01U H 0.771147 0.805032 0.226643 0.114 Uiso 1 1 calc R U . . .
C01V C 0.3335(3) 0.1614(7) 0.5889(4) 0.086(2) Uani 1 1 d . . . . .
H01V H 0.316415 0.091548 0.610384 0.104 Uiso 1 1 calc R U . . .
C01W C 0.3110(3) 0.2846(8) 0.5954(4) 0.086(2) Uani 1 1 d . . . . .
H01W H 0.278746 0.297541 0.621331 0.104 Uiso 1 1 calc R U . . .
C01X C 0.7687(3) 0.2273(6) 0.4103(4) 0.082(2) Uani 1 1 d . . . . .
H01X H 0.781924 0.258186 0.369715 0.098 Uiso 1 1 calc R 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
Pd01 P004 2.3010(12) . ?
Pd01 P005 2.3698(12) . ?
Pd01 N00B 2.109(4) . ?
Pd01 C00E 2.048(4) . ?
Fe02 C013 2.008(5) . ?
Fe02 C015 2.027(5) . ?
Fe02 C016 2.004(5) . ?
Fe02 C019 2.044(6) . ?
Fe02 C01A 2.006(5) . ?
Fe02 C01B 2.032(5) . ?
Fe02 C01F 2.052(5) . ?
Fe02 C01G 2.018(5) . ?
Fe02 C01I 2.054(5) . ?
Fe02 C01O 2.051(6) . ?
S003 O008 1.431(3) . ?
S003 O009 1.435(3) . ?
S003 N00B 1.628(4) . ?
S003 C00Q 1.763(5) . ?
P004 C00J 1.813(5) . ?
P004 C00M 1.844(5) . ?
P004 C013 1.806(4) . ?
P005 C00H 1.832(5) . ?
P005 C00R 1.814(4) . ?
P005 C016 1.802(5) . ?
F006 C00P 1.345(6) . ?
F007 C012 1.349(5) . ?
F00A C018 1.352(6) . ?
N00B N00C 1.380(5) . ?
N00C C00I 1.281(5) . ?
F00D C01H 1.361(5) . ?
C00E C00P 1.381(6) . ?
C00E C012 1.380(6) . ?
C00F H00F 0.9300 . ?
C00F C00I 1.430(6) . ?
C00F C00K 1.337(6) . ?
F00G C01D 1.342(6) . ?
C00H C00L 1.363(7) . ?
C00H C00U 1.392(7) . ?
C00I H00I 0.9300 . ?
C00J C00S 1.383(7) . ?
C00J C00X 1.370(6) . ?
C00K H00K 0.9300 . ?
C00K C00T 1.464(6) . ?
C00L H00L 0.9300 . ?
C00L C014 1.376(7) . ?
C00M C00O 1.389(6) . ?
C00M C00W 1.358(7) . ?
C00N H00N 0.9300 . ?
C00N C00Q 1.366(6) . ?
C00N C01Q 1.386(7) . ?
C00O H00O 0.9300 . ?
C00O C01J 1.385(8) . ?
C00P C01H 1.374(7) . ?
C00Q C01C 1.383(7) . ?
C00R C00Z 1.380(6) . ?
C00R C010 1.406(6) . ?
C00S H00S 0.9300 . ?
C00S C01K 1.375(7) . ?
C00T C017 1.387(7) . ?
C00T C01M 1.388(7) . ?
C00U H00U 0.9300 . ?
C00U C01X 1.380(8) . ?
C00V H00V 0.9300 . ?
C00V C00Z 1.378(7) . ?
C00V C011 1.375(7) . ?
C00W H00W 0.9300 . ?
C00W C01V 1.401(8) . ?
C00X H00X 0.9300 . ?
C00X C01P 1.397(7) . ?
C00Y H00Y 0.9300 . ?
C00Y C017 1.379(7) . ?
C00Y C01N 1.355(9) . ?
C00Z H00Z 0.9300 . ?
C010 H010 0.9300 . ?
C010 C01E 1.384(7) . ?
C011 H011 0.9300 . ?
C011 C01E 1.354(8) . ?
C012 C018 1.367(6) . ?
C013 C015 1.439(6) . ?
C013 C01G 1.421(7) . ?
C014 H014 0.9300 . ?
C014 C01S 1.377(10) . ?
C015 H015 0.9300 . ?
C015 C019 1.403(7) . ?
C016 C01A 1.418(7) . ?
C016 C01B 1.435(6) . ?
C017 H017 0.9300 . ?
C018 C01D 1.374(7) . ?
C019 H019 0.9300 . ?
C019 C01O 1.401(8) . ?
C01A H01A 0.9300 . ?
C01A C01I 1.399(7) . ?
C01B H01B 0.9300 . ?
C01B C01F 1.400(8) . ?
C01C H01C 0.9300 . ?
C01C C01L 1.370(8) . ?
C01D C01H 1.349(8) . ?
C01E H01E 0.9300 . ?
C01F H01F 0.9300 . ?
C01F C01I 1.403(8) . ?
C01G H01G 0.9300 . ?
C01G C01O 1.417(7) . ?
C01I H01I 0.9300 . ?
C01J H01J 0.9300 . ?
C01J C01W 1.347(9) . ?
C01K H01K 0.9300 . ?
C01K C01T 1.365(8) . ?
C01L H01L 0.9300 . ?
C01L C01R 1.379(8) . ?
C01M H01M 0.9300 . ?
C01M C01U 1.372(8) . ?
C01N H01N 0.9300 . ?
C01N C01U 1.349(10) . ?
C01O H01O 0.9300 . ?
C01P H01P 0.9300 . ?
C01P C01T 1.369(8) . ?
C01Q H01Q 0.9300 . ?
C01Q C01R 1.360(8) . ?
C01R H01R 0.9300 . ?
C01S H01S 0.9300 . ?
C01S C01X 1.349(10) . ?
C01T H01T 0.9300 . ?
C01U H01U 0.9300 . ?
C01V H01V 0.9300 . ?
C01V C01W 1.379(9) . ?
C01W H01W 0.9300 . ?
C01X H01X 0.9300 . ?

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
P004 Pd01 P005 101.17(4) . . ?
N00B Pd01 P004 171.05(9) . . ?
N00B Pd01 P005 86.22(10) . . ?
C00E Pd01 P004 85.58(13) . . ?
C00E Pd01 P005 170.84(13) . . ?
C00E Pd01 N00B 87.65(16) . . ?
C013 Fe02 C015 41.80(18) . . ?
C013 Fe02 C019 68.9(2) . . ?
C013 Fe02 C01B 142.7(2) . . ?
C013 Fe02 C01F 174.7(2) . . ?
C013 Fe02 C01G 41.3(2) . . ?
C013 Fe02 C01I 134.7(2) . . ?
C013 Fe02 C01O 69.0(2) . . ?
C015 Fe02 C019 40.3(2) . . ?
C015 Fe02 C01B 112.4(2) . . ?
C015 Fe02 C01F 143.5(2) . . ?
C015 Fe02 C01I 174.7(2) . . ?
C015 Fe02 C01O 68.2(3) . . ?
C016 Fe02 C013 110.85(19) . . ?
C016 Fe02 C015 107.6(2) . . ?
C016 Fe02 C019 134.3(2) . . ?
C016 Fe02 C01A 41.42(19) . . ?
C016 Fe02 C01B 41.63(18) . . ?
C016 Fe02 C01F 68.6(2) . . ?
C016 Fe02 C01G 142.48(18) . . ?
C016 Fe02 C01I 69.1(2) . . ?
C016 Fe02 C01O 174.3(2) . . ?
C019 Fe02 C01F 115.5(2) . . ?
C019 Fe02 C01I 144.9(2) . . ?
C019 Fe02 C01O 40.0(2) . . ?
C01A Fe02 C013 108.42(19) . . ?
C01A Fe02 C015 134.6(2) . . ?
C01A Fe02 C019 174.5(3) . . ?
C01A Fe02 C01B 68.8(2) . . ?
C01A Fe02 C01F 67.5(2) . . ?
C01A Fe02 C01G 113.1(2) . . ?
C01A Fe02 C01I 40.3(2) . . ?
C01A Fe02 C01O 144.3(3) . . ?
C01B Fe02 C019 110.2(2) . . ?
C01B Fe02 C01F 40.1(2) . . ?
C01B Fe02 C01I 68.2(2) . . ?
C01B Fe02 C01O 135.4(2) . . ?
C01F Fe02 C01I 40.0(2) . . ?
C01G Fe02 C015 69.4(2) . . ?
C01G Fe02 C019 68.3(2) . . ?
C01G Fe02 C01B 175.5(2) . . ?
C01G Fe02 C01F 136.2(2) . . ?
C01G Fe02 C01I 110.4(2) . . ?
C01G Fe02 C01O 40.8(2) . . ?
C01O Fe02 C01F 112.1(2) . . ?
C01O Fe02 C01I 115.3(3) . . ?
O008 S003 O009 118.0(2) . . ?
O008 S003 N00B 112.04(18) . . ?
O008 S003 C00Q 106.3(2) . . ?
O009 S003 N00B 106.42(18) . . ?
O009 S003 C00Q 107.3(2) . . ?
N00B S003 C00Q 106.1(2) . . ?
C00J P004 Pd01 108.34(16) . . ?
C00J P004 C00M 102.6(2) . . ?
C00M P004 Pd01 116.65(18) . . ?
C013 P004 Pd01 119.86(16) . . ?
C013 P004 C00J 105.3(2) . . ?
C013 P004 C00M 102.3(2) . . ?
C00H P005 Pd01 116.14(14) . . ?
C00R P005 Pd01 104.93(15) . . ?
C00R P005 C00H 105.0(2) . . ?
C016 P005 Pd01 119.35(16) . . ?
C016 P005 C00H 101.9(2) . . ?
C016 P005 C00R 108.5(2) . . ?
S003 N00B Pd01 121.03(19) . . ?
N00C N00B Pd01 123.3(3) . . ?
N00C N00B S003 107.8(3) . . ?
C00I N00C N00B 118.3(4) . . ?
C00P C00E Pd01 124.3(4) . . ?
C012 C00E Pd01 120.2(3) . . ?
C012 C00E C00P 115.3(4) . . ?
C00I C00F H00F 117.6 . . ?
C00K C00F H00F 117.6 . . ?
C00K C00F C00I 124.9(5) . . ?
C00L C00H P005 121.4(4) . . ?
C00L C00H C00U 118.4(5) . . ?
C00U C00H P005 120.1(4) . . ?
N00C C00I C00F 119.9(5) . . ?
N00C C00I H00I 120.0 . . ?
C00F C00I H00I 120.0 . . ?
C00S C00J P004 121.7(4) . . ?
C00X C00J P004 119.6(4) . . ?
C00X C00J C00S 118.5(5) . . ?
C00F C00K H00K 117.1 . . ?
C00F C00K C00T 125.8(5) . . ?
C00T C00K H00K 117.1 . . ?
C00H C00L H00L 119.3 . . ?
C00H C00L C014 121.3(7) . . ?
C014 C00L H00L 119.3 . . ?
C00O C00M P004 119.9(4) . . ?
C00W C00M P004 120.6(4) . . ?
C00W C00M C00O 119.5(5) . . ?
C00Q C00N H00N 120.1 . . ?
C00Q C00N C01Q 119.8(5) . . ?
C01Q C00N H00N 120.1 . . ?
C00M C00O H00O 119.9 . . ?
C01J C00O C00M 120.2(5) . . ?
C01J C00O H00O 119.9 . . ?
F006 C00P C00E 120.6(4) . . ?
F006 C00P C01H 117.3(4) . . ?
C01H C00P C00E 122.2(5) . . ?
C00N C00Q S003 120.5(4) . . ?
C00N C00Q C01C 120.4(5) . . ?
C01C C00Q S003 119.1(4) . . ?
C00Z C00R P005 118.6(3) . . ?
C00Z C00R C010 118.0(4) . . ?
C010 C00R P005 123.4(4) . . ?
C00J C00S H00S 119.4 . . ?
C01K C00S C00J 121.2(5) . . ?
C01K C00S H00S 119.4 . . ?
C017 C00T C00K 122.7(5) . . ?
C017 C00T C01M 116.8(5) . . ?
C01M C00T C00K 120.4(5) . . ?
C00H C00U H00U 120.0 . . ?
C01X C00U C00H 119.9(6) . . ?
C01X C00U H00U 120.0 . . ?
C00Z C00V H00V 120.1 . . ?
C011 C00V H00V 120.1 . . ?
C011 C00V C00Z 119.7(5) . . ?
C00M C00W H00W 120.0 . . ?
C00M C00W C01V 120.0(6) . . ?
C01V C00W H00W 120.0 . . ?
C00J C00X H00X 119.7 . . ?
C00J C00X C01P 120.5(5) . . ?
C01P C00X H00X 119.7 . . ?
C017 C00Y H00Y 120.0 . . ?
C01N C00Y H00Y 120.0 . . ?
C01N C00Y C017 120.0(6) . . ?
C00R C00Z H00Z 119.3 . . ?
C00V C00Z C00R 121.3(4) . . ?
C00V C00Z H00Z 119.3 . . ?
C00R C010 H010 120.1 . . ?
C01E C010 C00R 119.8(5) . . ?
C01E C010 H010 120.1 . . ?
C00V C011 H011 119.8 . . ?
C01E C011 C00V 120.3(5) . . ?
C01E C011 H011 119.8 . . ?
F007 C012 C00E 120.2(4) . . ?
F007 C012 C018 116.7(4) . . ?
C018 C012 C00E 123.1(4) . . ?
P004 C013 Fe02 124.7(3) . . ?
C015 C013 Fe02 69.8(3) . . ?
C015 C013 P004 124.2(4) . . ?
C01G C013 Fe02 69.7(3) . . ?
C01G C013 P004 128.6(4) . . ?
C01G C013 C015 107.2(4) . . ?
C00L C014 H014 120.2 . . ?
C00L C014 C01S 119.7(7) . . ?
C01S C014 H014 120.2 . . ?
Fe02 C015 H015 126.4 . . ?
C013 C015 Fe02 68.4(3) . . ?
C013 C015 H015 126.3 . . ?
C019 C015 Fe02 70.5(3) . . ?
C019 C015 C013 107.4(5) . . ?
C019 C015 H015 126.3 . . ?
P005 C016 Fe02 123.3(3) . . ?
C01A C016 Fe02 69.3(3) . . ?
C01A C016 P005 122.9(3) . . ?
C01A C016 C01B 106.3(4) . . ?
C01B C016 Fe02 70.2(3) . . ?
C01B C016 P005 130.8(4) . . ?
C00T C017 H017 119.3 . . ?
C00Y C017 C00T 121.3(5) . . ?
C00Y C017 H017 119.3 . . ?
F00A C018 C012 121.0(5) . . ?
F00A C018 C01D 119.5(5) . . ?
C012 C018 C01D 119.6(5) . . ?
Fe02 C019 H019 126.8 . . ?
C015 C019 Fe02 69.2(3) . . ?
C015 C019 H019 125.3 . . ?
C01O C019 Fe02 70.3(3) . . ?
C01O C019 C015 109.3(5) . . ?
C01O C019 H019 125.3 . . ?
Fe02 C01A H01A 125.4 . . ?
C016 C01A Fe02 69.2(3) . . ?
C016 C01A H01A 125.2 . . ?
C01I C01A Fe02 71.7(3) . . ?
C01I C01A C016 109.6(5) . . ?
C01I C01A H01A 125.2 . . ?
Fe02 C01B H01B 126.4 . . ?
C016 C01B Fe02 68.2(3) . . ?
C016 C01B H01B 126.2 . . ?
C01F C01B Fe02 70.7(3) . . ?
C01F C01B C016 107.5(5) . . ?
C01F C01B H01B 126.2 . . ?
C00Q C01C H01C 120.3 . . ?
C01L C01C C00Q 119.3(5) . . ?
C01L C01C H01C 120.3 . . ?
F00G C01D C018 120.0(6) . . ?
F00G C01D C01H 121.0(5) . . ?
C01H C01D C018 119.0(5) . . ?
C010 C01E H01E 119.6 . . ?
C011 C01E C010 120.8(5) . . ?
C011 C01E H01E 119.6 . . ?
Fe02 C01F H01F 127.1 . . ?
C01B C01F Fe02 69.2(3) . . ?
C01B C01F H01F 125.2 . . ?
C01B C01F C01I 109.6(5) . . ?
C01I C01F Fe02 70.1(3) . . ?
C01I C01F H01F 125.2 . . ?
Fe02 C01G H01G 125.8 . . ?
C013 C01G Fe02 68.9(3) . . ?
C013 C01G H01G 125.9 . . ?
C01O C01G Fe02 70.9(3) . . ?
C01O C01G C013 108.1(5) . . ?
C01O C01G H01G 125.9 . . ?
F00D C01H C00P 119.9(5) . . ?
C01D C01H F00D 119.3(5) . . ?
C01D C01H C00P 120.8(5) . . ?
Fe02 C01I H01I 127.2 . . ?
C01A C01I Fe02 68.0(3) . . ?
C01A C01I C01F 107.1(5) . . ?
C01A C01I H01I 126.5 . . ?
C01F C01I Fe02 69.9(3) . . ?
C01F C01I H01I 126.5 . . ?
C00O C01J H01J 119.9 . . ?
C01W C01J C00O 120.1(6) . . ?
C01W C01J H01J 119.9 . . ?
C00S C01K H01K 120.1 . . ?
C01T C01K C00S 119.8(6) . . ?
C01T C01K H01K 120.1 . . ?
C01C C01L H01L 119.9 . . ?
C01C C01L C01R 120.3(6) . . ?
C01R C01L H01L 119.9 . . ?
C00T C01M H01M 119.5 . . ?
C01U C01M C00T 121.0(6) . . ?
C01U C01M H01M 119.5 . . ?
C00Y C01N H01N 119.9 . . ?
C01U C01N C00Y 120.1(6) . . ?
C01U C01N H01N 119.9 . . ?
Fe02 C01O H01O 127.4 . . ?
C019 C01O Fe02 69.7(3) . . ?
C019 C01O C01G 107.9(5) . . ?
C019 C01O H01O 126.0 . . ?
C01G C01O Fe02 68.4(3) . . ?
C01G C01O H01O 126.0 . . ?
C00X C01P H01P 120.2 . . ?
C01T C01P C00X 119.6(5) . . ?
C01T C01P H01P 120.2 . . ?
C00N C01Q H01Q 120.0 . . ?
C01R C01Q C00N 119.9(6) . . ?
C01R C01Q H01Q 120.0 . . ?
C01L C01R H01R 119.9 . . ?
C01Q C01R C01L 120.2(6) . . ?
C01Q C01R H01R 119.9 . . ?
C014 C01S H01S 120.1 . . ?
C01X C01S C014 119.8(6) . . ?
C01X C01S H01S 120.1 . . ?
C01K C01T C01P 120.3(5) . . ?
C01K C01T H01T 119.8 . . ?
C01P C01T H01T 119.8 . . ?
C01M C01U H01U 119.6 . . ?
C01N C01U C01M 120.7(6) . . ?
C01N C01U H01U 119.6 . . ?
C00W C01V H01V 120.2 . . ?
C01W C01V C00W 119.6(6) . . ?
C01W C01V H01V 120.2 . . ?
C01J C01W C01V 120.5(6) . . ?
C01J C01W H01W 119.7 . . ?
C01V C01W H01W 119.7 . . ?
C00U C01X H01X 119.6 . . ?
C01S C01X C00U 120.9(7) . . ?
C01S C01X H01X 119.6 . . ?

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
Pd01 P004 C00J C00S -167.3(4) . . . . ?
Pd01 P004 C00J C00X 8.6(4) . . . . ?
Pd01 P004 C00M C00O 83.6(5) . . . . ?
Pd01 P004 C00M C00W -95.2(5) . . . . ?
Pd01 P004 C013 Fe02 -43.3(3) . . . . ?
Pd01 P004 C013 C015 44.6(5) . . . . ?
Pd01 P004 C013 C01G -134.1(4) . . . . ?
Pd01 P005 C00H C00L 81.0(4) . . . . ?
Pd01 P005 C00H C00U -94.1(4) . . . . ?
Pd01 P005 C00R C00Z -0.5(4) . . . . ?
Pd01 P005 C00R C010 -177.2(4) . . . . ?
Pd01 P005 C016 Fe02 -44.9(3) . . . . ?
Pd01 P005 C016 C01A 40.6(5) . . . . ?
Pd01 P005 C016 C01B -136.7(4) . . . . ?
Pd01 N00B N00C C00I -14.6(5) . . . . ?
Pd01 C00E C00P F006 4.5(6) . . . . ?
Pd01 C00E C00P C01H -175.7(4) . . . . ?
Pd01 C00E C012 F007 -6.5(6) . . . . ?
Pd01 C00E C012 C018 176.4(4) . . . . ?
Fe02 C013 C015 C019 -60.0(4) . . . . ?
Fe02 C013 C01G C01O 60.3(4) . . . . ?
Fe02 C015 C019 C01O -58.9(4) . . . . ?
Fe02 C016 C01A C01I -60.6(4) . . . . ?
Fe02 C016 C01B C01F 60.0(4) . . . . ?
Fe02 C019 C01O C01G -57.8(4) . . . . ?
Fe02 C01A C01I C01F -59.3(4) . . . . ?
Fe02 C01B C01F C01I 58.6(4) . . . . ?
Fe02 C01F C01I C01A 58.0(4) . . . . ?
Fe02 C01G C01O C019 58.7(4) . . . . ?
S003 N00B N00C C00I -163.9(4) . . . . ?
S003 C00Q C01C C01L 178.8(5) . . . . ?
P004 C00J C00S C01K 176.9(4) . . . . ?
P004 C00J C00X C01P -176.6(4) . . . . ?
P004 C00M C00O C01J -176.1(4) . . . . ?
P004 C00M C00W C01V 176.1(5) . . . . ?
P004 C013 C015 Fe02 -118.9(4) . . . . ?
P004 C013 C015 C019 -178.9(4) . . . . ?
P004 C013 C01G Fe02 118.8(4) . . . . ?
P004 C013 C01G C01O 179.1(4) . . . . ?
P005 C00H C00L C014 -174.0(4) . . . . ?
P005 C00H C00U C01X 173.7(4) . . . . ?
P005 C00R C00Z C00V -177.9(4) . . . . ?
P005 C00R C010 C01E 179.0(4) . . . . ?
P005 C016 C01A Fe02 -117.0(4) . . . . ?
P005 C016 C01A C01I -177.6(4) . . . . ?
P005 C016 C01B Fe02 117.4(5) . . . . ?
P005 C016 C01B C01F 177.4(4) . . . . ?
F006 C00P C01H F00D 2.2(7) . . . . ?
F006 C00P C01H C01D -178.2(5) . . . . ?
F007 C012 C018 F00A 0.2(7) . . . . ?
F007 C012 C018 C01D 179.9(5) . . . . ?
O008 S003 N00B Pd01 -101.0(2) . . . . ?
O008 S003 N00B N00C 49.0(3) . . . . ?
O008 S003 C00Q C00N 149.0(4) . . . . ?
O008 S003 C00Q C01C -30.2(5) . . . . ?
O009 S003 N00B Pd01 29.3(3) . . . . ?
O009 S003 N00B N00C 179.4(3) . . . . ?
O009 S003 C00Q C00N 21.8(5) . . . . ?
O009 S003 C00Q C01C -157.3(4) . . . . ?
F00A C018 C01D F00G 2.6(8) . . . . ?
F00A C018 C01D C01H -176.0(5) . . . . ?
N00B S003 C00Q C00N -91.6(4) . . . . ?
N00B S003 C00Q C01C 89.2(5) . . . . ?
N00B N00C C00I C00F 179.4(4) . . . . ?
C00E C00P C01H F00D -177.6(5) . . . . ?
C00E C00P C01H C01D 2.0(8) . . . . ?
C00E C012 C018 F00A 177.4(5) . . . . ?
C00E C012 C018 C01D -3.0(8) . . . . ?
C00F C00K C00T C017 -13.6(8) . . . . ?
C00F C00K C00T C01M 167.6(6) . . . . ?
F00G C01D C01H F00D -2.8(9) . . . . ?
F00G C01D C01H C00P 177.6(5) . . . . ?
C00H P005 C00R C00Z 122.4(4) . . . . ?
C00H P005 C00R C010 -54.3(4) . . . . ?
C00H P005 C016 Fe02 -174.4(3) . . . . ?
C00H P005 C016 C01A -88.8(5) . . . . ?
C00H P005 C016 C01B 93.8(5) . . . . ?
C00H C00L C014 C01S 0.3(8) . . . . ?
C00H C00U C01X C01S 0.5(9) . . . . ?
C00I C00F C00K C00T 176.1(5) . . . . ?
C00J P004 C00M C00O -34.6(5) . . . . ?
C00J P004 C00M C00W 146.5(5) . . . . ?
C00J P004 C013 Fe02 78.9(3) . . . . ?
C00J P004 C013 C015 166.7(4) . . . . ?
C00J P004 C013 C01G -11.9(5) . . . . ?
C00J C00S C01K C01T -1.1(9) . . . . ?
C00J C00X C01P C01T 0.4(8) . . . . ?
C00K C00F C00I N00C -177.6(5) . . . . ?
C00K C00T C017 C00Y -179.8(5) . . . . ?
C00K C00T C01M C01U -179.1(6) . . . . ?
C00L C00H C00U C01X -1.6(8) . . . . ?
C00L C014 C01S C01X -1.4(9) . . . . ?
C00M P004 C00J C00S -43.4(4) . . . . ?
C00M P004 C00J C00X 132.6(4) . . . . ?
C00M P004 C013 Fe02 -174.2(3) . . . . ?
C00M P004 C013 C015 -86.3(4) . . . . ?
C00M P004 C013 C01G 95.0(5) . . . . ?
C00M C00O C01J C01W -1.2(9) . . . . ?
C00M C00W C01V C01W 1.4(10) . . . . ?
C00N C00Q C01C C01L -0.3(9) . . . . ?
C00N C01Q C01R C01L -0.8(11) . . . . ?
C00O C00M C00W C01V -2.8(9) . . . . ?
C00O C01J C01W C01V -0.1(10) . . . . ?
C00P C00E C012 F007 178.1(4) . . . . ?
C00P C00E C012 C018 1.0(7) . . . . ?
C00Q S003 N00B Pd01 143.4(2) . . . . ?
C00Q S003 N00B N00C -66.5(3) . . . . ?
C00Q C00N C01Q C01R 1.1(9) . . . . ?
C00Q C01C C01L C01R 0.6(11) . . . . ?
C00R P005 C00H C00L -34.4(4) . . . . ?
C00R P005 C00H C00U 150.5(4) . . . . ?
C00R P005 C016 Fe02 75.1(3) . . . . ?
C00R P005 C016 C01A 160.6(4) . . . . ?
C00R P005 C016 C01B -16.7(6) . . . . ?
C00R C010 C01E C011 -1.9(9) . . . . ?
C00S C00J C00X C01P -0.5(7) . . . . ?
C00S C01K C01T C01P 1.0(10) . . . . ?
C00T C01M C01U C01N -1.3(11) . . . . ?
C00U C00H C00L C014 1.2(7) . . . . ?
C00V C011 C01E C010 0.1(10) . . . . ?
C00W C00M C00O C01J 2.7(9) . . . . ?
C00W C01V C01W C01J 0.0(11) . . . . ?
C00X C00J C00S C01K 0.9(8) . . . . ?
C00X C01P C01T C01K -0.6(9) . . . . ?
C00Y C01N C01U C01M -0.7(11) . . . . ?
C00Z C00R C010 C01E 2.3(7) . . . . ?
C00Z C00V C011 C01E 1.3(9) . . . . ?
C010 C00R C00Z C00V -1.0(8) . . . . ?
C011 C00V C00Z C00R -0.8(9) . . . . ?
C012 C00E C00P F006 179.7(4) . . . . ?
C012 C00E C00P C01H -0.5(7) . . . . ?
C012 C018 C01D F00G -177.1(5) . . . . ?
C012 C018 C01D C01H 4.3(9) . . . . ?
C013 P004 C00J C00S 63.3(5) . . . . ?
C013 P004 C00J C00X -120.7(4) . . . . ?
C013 P004 C00M C00O -143.6(5) . . . . ?
C013 P004 C00M C00W 37.6(5) . . . . ?
C013 C015 C019 Fe02 58.6(3) . . . . ?
C013 C015 C019 C01O -0.3(6) . . . . ?
C013 C01G C01O Fe02 -59.1(4) . . . . ?
C013 C01G C01O C019 -0.4(7) . . . . ?
C014 C01S C01X C00U 1.0(10) . . . . ?
C015 C013 C01G Fe02 -60.0(3) . . . . ?
C015 C013 C01G C01O 0.3(6) . . . . ?
C015 C019 C01O Fe02 58.3(4) . . . . ?
C015 C019 C01O C01G 0.4(7) . . . . ?
C016 P005 C00H C00L -147.6(4) . . . . ?
C016 P005 C00H C00U 37.4(4) . . . . ?
C016 P005 C00R C00Z -129.2(4) . . . . ?
C016 P005 C00R C010 54.2(5) . . . . ?
C016 C01A C01I Fe02 59.1(4) . . . . ?
C016 C01A C01I C01F -0.2(6) . . . . ?
C016 C01B C01F Fe02 -58.4(4) . . . . ?
C016 C01B C01F C01I 0.1(7) . . . . ?
C017 C00T C01M C01U 2.1(9) . . . . ?
C017 C00Y C01N C01U 1.8(10) . . . . ?
C018 C01D C01H F00D 175.7(5) . . . . ?
C018 C01D C01H C00P -3.9(9) . . . . ?
C01A C016 C01B Fe02 -60.3(3) . . . . ?
C01A C016 C01B C01F -0.2(6) . . . . ?
C01B C016 C01A Fe02 60.8(3) . . . . ?
C01B C016 C01A C01I 0.3(6) . . . . ?
C01B C01F C01I Fe02 -58.0(4) . . . . ?
C01B C01F C01I C01A 0.0(7) . . . . ?
C01C C01L C01R C01Q 0.0(11) . . . . ?
C01G C013 C015 Fe02 60.0(3) . . . . ?
C01G C013 C015 C019 0.0(6) . . . . ?
C01M C00T C017 C00Y -1.1(8) . . . . ?
C01N C00Y C017 C00T -0.9(8) . . . . ?
C01Q C00N C00Q S003 -179.7(5) . . . . ?
C01Q C00N C00Q C01C -0.5(8) . . . . ?

_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 1.313
_oxdiff_exptl_absorpt_empirical_full_min 0.794
####################################################################### 
# 
# 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_fvpxxx
_database_code_depnum_ccdc_archive 'CCDC 2184731'
loop_
_audit_author_name
_audit_author_address
'Ana Albeniz'
;Universidad de Valladolid
Spain
;
_audit_update_record             
;
2022-07-07 deposited with the CCDC.	2022-11-04 downloaded from the CCDC.
;
_audit_creation_date             2022-05-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C39 H31 F5 O2 P2 Pd S, C H2 Cl2'
_chemical_formula_sum            'C40 H33 Cl2 F5 O2 P2 Pd S'
_chemical_formula_weight         911.96
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C39 H31 F5 O2 P2 Pd S'
_chemical_oxdiff_usercomment     Colurless
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'
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'
S S 0.1246 0.1234 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   22.5623(15)
_cell_length_b                   11.1264(8)
_cell_length_c                   31.1487(13)
_cell_angle_alpha                90
_cell_angle_beta                 94.857(4)
_cell_angle_gamma                90
_cell_volume                     7791.4(8)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    2618
_cell_measurement_temperature    298
_cell_measurement_theta_max      23.1140
_cell_measurement_theta_min      3.7660
_shelx_estimated_absorpt_T_max   0.950
_shelx_estimated_absorpt_T_min   0.805
_exptl_absorpt_coefficient_mu    0.808
_exptl_absorpt_correction_T_max  0.975
_exptl_absorpt_correction_T_min  0.913
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45g (Rigaku Oxford Diffraction, 2018)
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            yellow
_exptl_crystal_colour_lustre     .
_exptl_crystal_colour_modifier   .
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.555
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             3680
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
3 0 -5 0.0328
-3 0 5 0.0328
1 -5 0 0.1360
-1 5 0 0.1360
-5 0 -1 0.0591
5 0 1 0.0049

_exptl_crystal_preparation       'diffusion at low temperature'
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.064
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
3.0000 0.0000 -5.0000 -0.0181 -0.1408 0.0067
-3.0000 -0.0000 5.0000 0.0181 0.1408 -0.0067
1.0000 -5.0000 0.0000 -0.0109 -0.0027 0.3200
-1.0000 5.0000 -0.0000 0.0109 0.0027 -0.3200
-5.0000 0.0000 -1.0000 -0.1298 0.0938 -0.0193
5.0000 -0.0000 1.0000 0.1298 -0.0938 0.0193

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0635
_diffrn_reflns_av_unetI/netI     0.1199
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.839
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            20606
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.839
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         29.610
_diffrn_reflns_theta_min         3.314
_diffrn_ambient_temperature      298
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.839
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -64.00  45.00   0.50   61.83    --   12.20 -77.00 -60.00  218
  2  ω    -10.00  85.00   0.50   61.83    --   12.20  77.00  30.00  190
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0225348000
_diffrn_orient_matrix_UB_12      0.0066814000
_diffrn_orient_matrix_UB_13      0.0171368000
_diffrn_orient_matrix_UB_21      -0.0217821000
_diffrn_orient_matrix_UB_22      -0.0038160000
_diffrn_orient_matrix_UB_23      0.0151000000
_diffrn_orient_matrix_UB_31      0.0036769000
_diffrn_orient_matrix_UB_32      -0.0632579000
_diffrn_orient_matrix_UB_33      0.0008724000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4594
_reflns_number_total             9211
_reflns_odcompleteness_completeness 99.62
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.388
_refine_diff_density_min         -0.906
_refine_diff_density_rms         0.113
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         9211
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1897
_refine_ls_R_factor_gt           0.0992
_refine_ls_restrained_S_all      1.016
_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)+(0.0912P)²+77.1164P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2189
_refine_ls_wR_factor_ref         0.2644
_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
2.a Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C14(H14A,H14B), C40(H40A,H40B)
2.b Aromatic/amide H refined with riding coordinates:
 C23(H23), C6(H6), C4(H4), C21(H21), C7(H7), C25(H25), C17(H17), C35(H35),
 C24(H24), C3(H3), C29(H29), C19(H19), C18(H18), C26(H26), C27(H27), C20(H20),
 C31(H31), C30(H30), C33(H33), C36(H36), C32(H32), C39(H39), C37(H37), C38(H38)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C)
;
_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 0.66200(3) 0.73467(6) 0.64372(2) 0.0514(3) Uani 1 1 d . . . . .
P1 P 0.72542(10) 0.6833(2) 0.70351(7) 0.0530(6) Uani 1 1 d . . . . .
S1 S 0.66360(10) 0.9402(2) 0.65941(8) 0.0596(6) Uani 1 1 d . . . . .
P2 P 0.65916(11) 0.5333(2) 0.63077(7) 0.0569(6) Uani 1 1 d . . . . .
F5 F 0.5218(3) 0.7223(6) 0.63879(17) 0.0777(16) Uani 1 1 d . . . . .
F1 F 0.6665(3) 0.8175(7) 0.54388(18) 0.097(2) Uani 1 1 d . . . . .
F4 F 0.4367(3) 0.7778(7) 0.5771(2) 0.100(2) Uani 1 1 d . . . . .
O1 O 0.6832(3) 0.9610(7) 0.7042(2) 0.086(2) Uani 1 1 d . . . . .
F3 F 0.4651(3) 0.8570(8) 0.4994(2) 0.119(3) Uani 1 1 d . . . . .
F2 F 0.5807(3) 0.8741(9) 0.4836(2) 0.133(3) Uani 1 1 d . . . . .
O2 O 0.6952(3) 1.0070(7) 0.6283(3) 0.083(2) Uani 1 1 d . . . . .
C8 C 0.5984(4) 0.7658(8) 0.5940(3) 0.053(2) Uani 1 1 d . . . . .
C13 C 0.5388(4) 0.7563(9) 0.6003(3) 0.058(2) Uani 1 1 d . . . . .
C16 C 0.7996(4) 0.7467(9) 0.7137(3) 0.054(2) Uani 1 1 d . . . . .
C9 C 0.6101(4) 0.8038(11) 0.5537(3) 0.070(3) Uani 1 1 d . . . . .
C22 C 0.6856(4) 0.6997(9) 0.7517(3) 0.058(2) Uani 1 1 d . . . . .
C34 C 0.5874(6) 0.4676(10) 0.6115(4) 0.082(3) Uani 1 1 d . . . . .
C23 C 0.7139(4) 0.6946(10) 0.7922(3) 0.067(3) Uani 1 1 d . . . . .
H23 H 0.7546 0.6803 0.7961 0.080 Uiso 1 1 calc R . . . .
C5 C 0.5884(4) 0.9955(9) 0.6532(3) 0.059(2) Uani 1 1 d . . . . .
C15 C 0.7382(5) 0.5207(9) 0.7013(3) 0.068(3) Uani 1 1 d . . . . .
H15A H 0.7707 0.5041 0.6837 0.082 Uiso 1 1 calc R . . . .
H15B H 0.7490 0.4903 0.7301 0.082 Uiso 1 1 calc R . . . .
C6 C 0.5650(5) 1.0466(10) 0.6168(3) 0.074(3) Uani 1 1 d . . . . .
H6 H 0.5893 1.0599 0.5946 0.089 Uiso 1 1 calc R . . . .
C4 C 0.5520(5) 0.9792(9) 0.6862(3) 0.069(3) Uani 1 1 d . . . . .
H4 H 0.5674 0.9468 0.7123 0.082 Uiso 1 1 calc R . . . .
C11 C 0.5084(5) 0.8264(12) 0.5300(3) 0.084(4) Uani 1 1 d . . . . .
C21 C 0.8130(5) 0.8538(10) 0.6938(4) 0.075(3) Uani 1 1 d . . . . .
H21 H 0.7839 0.8921 0.6758 0.090 Uiso 1 1 calc R . . . .
C7 C 0.5073(6) 1.0792(12) 0.6111(4) 0.093(4) Uani 1 1 d . . . . .
H7 H 0.4927 1.1148 0.5853 0.111 Uiso 1 1 calc R . . . .
C2 C 0.4691(5) 1.0603(11) 0.6436(4) 0.081(3) Uani 1 1 d . . . . .
C12 C 0.4941(4) 0.7847(10) 0.5688(3) 0.066(3) Uani 1 1 d . . . . .
C10 C 0.5651(5) 0.8338(12) 0.5222(3) 0.080(3) Uani 1 1 d . . . . .
C14 C 0.6833(5) 0.4597(9) 0.6827(3) 0.069(3) Uani 1 1 d . . . . .
H14A H 0.6523 0.4661 0.7023 0.083 Uiso 1 1 calc R . . . .
H14B H 0.6913 0.3752 0.6781 0.083 Uiso 1 1 calc R . . . .
C25 C 0.6216(6) 0.7318(11) 0.8229(4) 0.087(4) Uani 1 1 d . . . . .
H25 H 0.6002 0.7433 0.8468 0.104 Uiso 1 1 calc R . . . .
C17 C 0.8430(5) 0.6965(10) 0.7408(3) 0.070(3) Uani 1 1 d . . . . .
H17 H 0.8348 0.6261 0.7553 0.084 Uiso 1 1 calc R . . . .
C35 C 0.5722(7) 0.4580(12) 0.5681(5) 0.112(5) Uani 1 1 d . . . . .
H35 H 0.5998 0.4785 0.5488 0.135 Uiso 1 1 calc R . . . .
Cl1 Cl 0.3468(6) 0.5622(12) 0.5522(4) 0.340(6) Uiso 1 1 d . . . . .
C28 C 0.7097(6) 0.4783(13) 0.5945(3) 0.090(4) Uani 1 1 d . . . . .
C24 C 0.6804(6) 0.7113(11) 0.8280(3) 0.087(4) Uani 1 1 d . . . . .
H24 H 0.6995 0.7082 0.8556 0.105 Uiso 1 1 calc R . . . .
C3 C 0.4924(5) 1.0110(10) 0.6805(4) 0.074(3) Uani 1 1 d . . . . .
H3 H 0.4682 0.9979 0.7027 0.089 Uiso 1 1 calc R . . . .
C29 C 0.7449(6) 0.5577(17) 0.5749(4) 0.112(5) Uani 1 1 d . . . . .
H29 H 0.7416 0.6398 0.5799 0.135 Uiso 1 1 calc R . . . .
C19 C 0.9124(5) 0.8521(12) 0.7270(4) 0.090(4) Uani 1 1 d . . . . .
H19 H 0.9503 0.8855 0.7313 0.109 Uiso 1 1 calc R . . . .
C18 C 0.8986(5) 0.7468(11) 0.7474(4) 0.080(3) Uani 1 1 d . . . . .
H18 H 0.9274 0.7095 0.7660 0.096 Uiso 1 1 calc R . . . .
C26 C 0.5945(6) 0.7353(12) 0.7833(4) 0.098(4) Uani 1 1 d . . . . .
H26 H 0.5536 0.7481 0.7801 0.117 Uiso 1 1 calc R . . . .
C27 C 0.6242(5) 0.7207(11) 0.7474(3) 0.079(3) Uani 1 1 d . . . . .
H27 H 0.6039 0.7247 0.7202 0.094 Uiso 1 1 calc R . . . .
C20 C 0.8698(5) 0.9052(12) 0.7006(4) 0.094(4) Uani 1 1 d . . . . .
H20 H 0.8782 0.9765 0.6867 0.113 Uiso 1 1 calc R . . . .
Cl2 Cl 0.3194(7) 0.3239(17) 0.5531(5) 0.425(8) Uiso 1 1 d . . . . .
C31 C 0.7941(13) 0.397(3) 0.5406(8) 0.200(16) Uani 1 1 d . . . . .
H31 H 0.8247 0.3687 0.5251 0.240 Uiso 1 1 calc R . . . .
C30 C 0.7875(8) 0.513(3) 0.5462(6) 0.178(11) Uani 1 1 d . . . . .
H30 H 0.8101 0.5671 0.5317 0.214 Uiso 1 1 calc R . . . .
C33 C 0.7145(7) 0.3540(14) 0.5873(4) 0.117(5) Uani 1 1 d . . . . .
H33 H 0.6913 0.3013 0.6019 0.141 Uiso 1 1 calc R . . . .
C36 C 0.5167(10) 0.4183(18) 0.5528(7) 0.155(9) Uani 1 1 d . . . . .
H36 H 0.5054 0.4186 0.5234 0.186 Uiso 1 1 calc R . . . .
C1 C 0.4031(5) 1.0903(16) 0.6376(5) 0.128(6) Uani 1 1 d . . . . .
H1A H 0.3947 1.1321 0.6108 0.192 Uiso 1 1 calc GR . . . .
H1B H 0.3927 1.1403 0.6609 0.192 Uiso 1 1 calc GR . . . .
H1C H 0.3804 1.0174 0.6373 0.192 Uiso 1 1 calc GR . . . .
C32 C 0.7526(14) 0.309(3) 0.5591(7) 0.199(14) Uani 1 1 d . . . . .
H32 H 0.7526 0.2276 0.5519 0.239 Uiso 1 1 calc R . . . .
C39 C 0.5463(7) 0.4366(15) 0.6393(5) 0.123(5) Uani 1 1 d . . . . .
H39 H 0.5549 0.4461 0.6689 0.147 Uiso 1 1 calc R . . . .
C37 C 0.4807(10) 0.3806(19) 0.5796(9) 0.159(9) Uani 1 1 d . . . . .
H37 H 0.4451 0.3448 0.5691 0.191 Uiso 1 1 calc R . . . .
C38 C 0.4933(8) 0.3920(18) 0.6236(8) 0.160(8) Uani 1 1 d . . . . .
H38 H 0.4653 0.3690 0.6423 0.192 Uiso 1 1 calc R . . . .
C40 C 0.2884(15) 0.460(3) 0.5669(11) 0.277(15) Uiso 1 1 d . . . . .
H40A H 0.2827 0.4639 0.5974 0.333 Uiso 1 1 calc R . . . .
H40B H 0.2508 0.4750 0.5502 0.333 Uiso 1 1 calc R . . . .


_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 2.322(2) . ?
Pd1 S1 2.338(3) . ?
Pd1 P2 2.277(3) . ?
Pd1 C8 2.050(8) . ?
P1 C16 1.818(9) . ?
P1 C22 1.823(9) . ?
P1 C15 1.834(10) . ?
S1 O1 1.445(7) . ?
S1 O2 1.455(8) . ?
S1 C5 1.800(10) . ?
P2 C34 1.831(13) . ?
P2 C14 1.853(9) . ?
P2 C28 1.781(12) . ?
F5 C13 1.343(10) . ?
F1 C9 1.342(11) . ?
F4 C12 1.344(11) . ?
F3 C11 1.349(11) . ?
F2 C10 1.355(12) . ?
C8 C13 1.381(12) . ?
C8 C9 1.371(13) . ?
C13 C12 1.383(13) . ?
C16 C21 1.388(14) . ?
C16 C17 1.358(13) . ?
C9 C10 1.392(13) . ?
C22 C23 1.365(12) . ?
C22 C27 1.400(13) . ?
C34 C35 1.371(16) . ?
C34 C39 1.365(18) . ?
C23 H23 0.9300 . ?
C23 C24 1.410(14) . ?
C5 C6 1.337(13) . ?
C5 C4 1.380(13) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C15 C14 1.486(14) . ?
C6 H6 0.9300 . ?
C6 C7 1.350(15) . ?
C4 H4 0.9300 . ?
C4 C3 1.386(13) . ?
C11 C12 1.357(15) . ?
C11 C10 1.327(15) . ?
C21 H21 0.9300 . ?
C21 C20 1.404(15) . ?
C7 H7 0.9300 . ?
C7 C2 1.400(17) . ?
C2 C3 1.340(15) . ?
C2 C1 1.521(14) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C25 H25 0.9300 . ?
C25 C24 1.342(17) . ?
C25 C26 1.331(17) . ?
C17 H17 0.9300 . ?
C17 C18 1.374(15) . ?
C35 H35 0.9300 . ?
C35 C36 1.37(2) . ?
Cl1 C40 1.83(3) . ?
C28 C29 1.365(19) . ?
C28 C33 1.407(19) . ?
C24 H24 0.9300 . ?
C3 H3 0.9300 . ?
C29 H29 0.9300 . ?
C29 C30 1.45(2) . ?
C19 H19 0.9300 . ?
C19 C18 1.381(16) . ?
C19 C20 1.347(16) . ?
C18 H18 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.363(15) . ?
C27 H27 0.9300 . ?
C20 H20 0.9300 . ?
Cl2 C40 1.73(3) . ?
C31 H31 0.9300 . ?
C31 C30 1.32(4) . ?
C31 C32 1.50(4) . ?
C30 H30 0.9300 . ?
C33 H33 0.9300 . ?
C33 C32 1.37(3) . ?
C36 H36 0.9300 . ?
C36 C37 1.29(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C32 H32 0.9300 . ?
C39 H39 0.9300 . ?
C39 C38 1.35(2) . ?
C37 H37 0.9300 . ?
C37 C38 1.38(3) . ?
C38 H38 0.9300 . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?

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 S1 94.32(9) . . ?
P2 Pd1 P1 84.62(9) . . ?
P2 Pd1 S1 177.94(10) . . ?
C8 Pd1 P1 172.8(3) . . ?
C8 Pd1 S1 89.4(3) . . ?
C8 Pd1 P2 91.5(3) . . ?
C16 P1 Pd1 122.7(3) . . ?
C16 P1 C22 109.2(4) . . ?
C16 P1 C15 104.1(5) . . ?
C22 P1 Pd1 108.8(3) . . ?
C22 P1 C15 102.7(5) . . ?
C15 P1 Pd1 107.5(3) . . ?
O1 S1 Pd1 110.9(3) . . ?
O1 S1 O2 115.7(5) . . ?
O1 S1 C5 104.9(4) . . ?
O2 S1 Pd1 111.1(3) . . ?
O2 S1 C5 105.3(4) . . ?
C5 S1 Pd1 108.3(3) . . ?
C34 P2 Pd1 117.5(4) . . ?
C34 P2 C14 107.3(6) . . ?
C14 P2 Pd1 106.2(3) . . ?
C28 P2 Pd1 116.1(6) . . ?
C28 P2 C34 104.6(6) . . ?
C28 P2 C14 104.2(5) . . ?
C13 C8 Pd1 120.5(7) . . ?
C9 C8 Pd1 124.5(7) . . ?
C9 C8 C13 114.9(8) . . ?
F5 C13 C8 120.3(8) . . ?
F5 C13 C12 116.9(9) . . ?
C8 C13 C12 122.7(9) . . ?
C21 C16 P1 119.1(7) . . ?
C17 C16 P1 123.6(8) . . ?
C17 C16 C21 117.2(9) . . ?
F1 C9 C8 120.3(8) . . ?
F1 C9 C10 117.4(9) . . ?
C8 C9 C10 122.3(9) . . ?
C23 C22 P1 122.2(8) . . ?
C23 C22 C27 118.5(9) . . ?
C27 C22 P1 119.3(7) . . ?
C35 C34 P2 119.6(11) . . ?
C39 C34 P2 121.5(10) . . ?
C39 C34 C35 118.7(13) . . ?
C22 C23 H23 120.5 . . ?
C22 C23 C24 119.0(10) . . ?
C24 C23 H23 120.5 . . ?
C6 C5 S1 122.5(8) . . ?
C6 C5 C4 118.0(9) . . ?
C4 C5 S1 119.4(7) . . ?
P1 C15 H15A 109.7 . . ?
P1 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
C14 C15 P1 109.7(7) . . ?
C14 C15 H15A 109.7 . . ?
C14 C15 H15B 109.7 . . ?
C5 C6 H6 118.9 . . ?
C5 C6 C7 122.2(11) . . ?
C7 C6 H6 118.9 . . ?
C5 C4 H4 119.9 . . ?
C5 C4 C3 120.3(9) . . ?
C3 C4 H4 119.9 . . ?
F3 C11 C12 120.2(11) . . ?
C10 C11 F3 120.4(10) . . ?
C10 C11 C12 119.4(9) . . ?
C16 C21 H21 119.6 . . ?
C16 C21 C20 120.9(10) . . ?
C20 C21 H21 119.6 . . ?
C6 C7 H7 119.6 . . ?
C6 C7 C2 120.8(10) . . ?
C2 C7 H7 119.6 . . ?
C7 C2 C1 122.3(11) . . ?
C3 C2 C7 117.4(10) . . ?
C3 C2 C1 120.3(12) . . ?
F4 C12 C13 120.3(10) . . ?
F4 C12 C11 119.7(9) . . ?
C11 C12 C13 119.8(9) . . ?
F2 C10 C9 118.4(10) . . ?
C11 C10 F2 120.7(9) . . ?
C11 C10 C9 120.8(10) . . ?
P2 C14 H14A 110.1 . . ?
P2 C14 H14B 110.1 . . ?
C15 C14 P2 108.2(7) . . ?
C15 C14 H14A 110.1 . . ?
C15 C14 H14B 110.1 . . ?
H14A C14 H14B 108.4 . . ?
C24 C25 H25 120.5 . . ?
C26 C25 H25 120.5 . . ?
C26 C25 C24 119.1(11) . . ?
C16 C17 H17 119.1 . . ?
C16 C17 C18 121.8(11) . . ?
C18 C17 H17 119.1 . . ?
C34 C35 H35 119.6 . . ?
C34 C35 C36 120.7(17) . . ?
C36 C35 H35 119.6 . . ?
C29 C28 P2 119.3(11) . . ?
C29 C28 C33 120.7(13) . . ?
C33 C28 P2 120.0(13) . . ?
C23 C24 H24 119.3 . . ?
C25 C24 C23 121.3(11) . . ?
C25 C24 H24 119.3 . . ?
C4 C3 H3 119.3 . . ?
C2 C3 C4 121.3(10) . . ?
C2 C3 H3 119.3 . . ?
C28 C29 H29 120.2 . . ?
C28 C29 C30 119.5(19) . . ?
C30 C29 H29 120.2 . . ?
C18 C19 H19 120.8 . . ?
C20 C19 H19 120.8 . . ?
C20 C19 C18 118.4(11) . . ?
C17 C18 C19 121.0(10) . . ?
C17 C18 H18 119.5 . . ?
C19 C18 H18 119.5 . . ?
C25 C26 H26 118.7 . . ?
C25 C26 C27 122.5(12) . . ?
C27 C26 H26 118.7 . . ?
C22 C27 H27 120.2 . . ?
C26 C27 C22 119.5(10) . . ?
C26 C27 H27 120.2 . . ?
C21 C20 H20 119.7 . . ?
C19 C20 C21 120.6(12) . . ?
C19 C20 H20 119.7 . . ?
C30 C31 H31 119.8 . . ?
C30 C31 C32 120(3) . . ?
C32 C31 H31 119.8 . . ?
C29 C30 H30 119.8 . . ?
C31 C30 C29 120(3) . . ?
C31 C30 H30 119.8 . . ?
C28 C33 H33 119.2 . . ?
C32 C33 C28 122(2) . . ?
C32 C33 H33 119.2 . . ?
C35 C36 H36 120.4 . . ?
C37 C36 C35 119.2(19) . . ?
C37 C36 H36 120.4 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C31 C32 H32 121.6 . . ?
C33 C32 C31 117(3) . . ?
C33 C32 H32 121.6 . . ?
C34 C39 H39 120.3 . . ?
C38 C39 C34 119.5(17) . . ?
C38 C39 H39 120.3 . . ?
C36 C37 H37 119.1 . . ?
C36 C37 C38 122(2) . . ?
C38 C37 H37 119.1 . . ?
C39 C38 C37 120(2) . . ?
C39 C38 H38 120.2 . . ?
C37 C38 H38 120.2 . . ?
Cl1 C40 H40A 111.9 . . ?
Cl1 C40 H40B 111.9 . . ?
Cl2 C40 Cl1 99.6(19) . . ?
Cl2 C40 H40A 111.9 . . ?
Cl2 C40 H40B 111.9 . . ?
H40A C40 H40B 109.6 . . ?

_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 1.468
_oxdiff_exptl_absorpt_empirical_full_min 0.771
####################################################################### 
# 
# 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_fv1328c
_database_code_depnum_ccdc_archive 'CCDC 2184733'
loop_
_audit_author_name
_audit_author_address
'Ana Albeniz'
;Universidad de Valladolid
Spain
;
_audit_update_record             
;
2022-07-07 deposited with the CCDC.	2022-11-04 downloaded from the CCDC.
;
_audit_creation_date             2022-05-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H33 F5 Fe O2 P2 Pd S'
_chemical_formula_sum            'C46 H33 F5 Fe O2 P2 Pd S'
_chemical_formula_weight         968.97
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C46 H33 F5 Fe O2 P2 S Pd'
_chemical_oxdiff_usercomment     yellow
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'
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'
S S 0.1246 0.1234 '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                   12.9070(6)
_cell_length_b                   10.8331(5)
_cell_length_c                   31.6024(13)
_cell_angle_alpha                90
_cell_angle_beta                 100.506(5)
_cell_angle_gamma                90
_cell_volume                     4344.7(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    5282
_cell_measurement_temperature    298
_cell_measurement_theta_max      28.8370
_cell_measurement_theta_min      3.6960
_shelx_estimated_absorpt_T_max   0.891
_shelx_estimated_absorpt_T_min   0.709
_exptl_absorpt_coefficient_mu    0.927
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.439
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.45g (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1952
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 -1 5 0.1771
0 1 -5 0.1591
0 -2 -5 0.1054
4 0 -5 0.0640
-4 0 5 0.0640
0 4 5 0.0891
0 1 5 0.0932
0 -5 -3 0.0959
0 -1 -5 0.1324

_exptl_crystal_size_max          0.398
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.128
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
0.0000 -1.0000 5.0001 -0.0881 0.0977 0.0007
-0.0000 1.0000 -5.0001 0.0881 -0.0977 -0.0007
-0.0000 -2.0000 -5.0001 0.0151 -0.0304 -0.1704
4.0000 -0.0000 -5.0000 -0.1217 -0.1955 -0.0251
-4.0000 0.0000 5.0000 0.1217 0.1955 0.0251
0.0000 4.0000 5.0002 0.0335 -0.0145 0.2836
0.0000 1.0000 5.0001 -0.0394 0.0528 0.1139
-0.0000 -5.0000 -3.0001 -0.0834 0.0670 -0.3172
-0.0000 -1.0000 -5.0001 0.0394 -0.0528 -0.1139

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.820
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            19107
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.820
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.784
_diffrn_reflns_theta_min         3.377
_diffrn_ambient_temperature      298
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.820
_diffrn_measurement_details      
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -20.00  52.00   1.00   55.16    --   12.51 -99.00-150.00   72
  2  ω     -8.00  83.00   1.00   55.16    --   12.51  37.00 -30.00   91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0463713000
_diffrn_orient_matrix_UB_12      0.0243259000
_diffrn_orient_matrix_UB_13      -0.0127536000
_diffrn_orient_matrix_UB_21      -0.0300646000
_diffrn_orient_matrix_UB_22      -0.0224369000
_diffrn_orient_matrix_UB_23      0.0150569000
_diffrn_orient_matrix_UB_31      0.0080370000
_diffrn_orient_matrix_UB_32      0.0565738000
_diffrn_orient_matrix_UB_33      0.0114570000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7008
_reflns_number_total             10169
_reflns_odcompleteness_completeness 98.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.521
_refine_diff_density_rms         0.067
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     523
_refine_ls_number_reflns         10169
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0417
_refine_ls_restrained_S_all      1.024
_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)+(0.0283P)²+0.8065P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0778
_refine_ls_wR_factor_ref         0.0907
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00F(H00F), C00H(H00H), C00I(H00I), C00M(H00M), C00N(H00N), C00O(H00O),
 C00P(H00P), C00R(H00R), C00S(H00S), C00T(H00T), C00U(H00U), C00W(H00W),
 C00X(H00X), C00Y(H00Y), C010(H010), C012(H012), C014(H014), C015(H015),
 C016(H016), C017(H017), C019(H019), C01A(H01A), C01B(H01B), C01C(H01C),
 C01D(H01D), C01E(H01E), C01F(H01F), C01G(H01G), C01H(H01H), C01M(H01M),
 C01N(H01N), C01O(H01O), C01P(H01P)
;
_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
Pd01 Pd 0.31371(2) 0.24678(2) 0.61749(2) 0.03356(7) Uani 1 1 d . . . . .
Fe02 Fe 0.10346(3) -0.04672(4) 0.63751(2) 0.04183(12) Uani 1 1 d . . . . .
P003 P 0.12824(6) 0.24431(7) 0.59788(2) 0.03422(17) Uani 1 1 d . . . . .
P004 P 0.34094(6) 0.03302(7) 0.61696(2) 0.03489(17) Uani 1 1 d . . . . .
S005 S 0.31940(7) 0.46361(7) 0.60937(3) 0.04476(19) Uani 1 1 d . . . . .
F006 F 0.4189(2) 0.2590(2) 0.71346(6) 0.0787(7) Uani 1 1 d . . . . .
O007 O 0.21873(19) 0.5249(2) 0.60520(7) 0.0608(6) Uani 1 1 d . . . . .
F008 F 0.53281(18) 0.2551(2) 0.58050(7) 0.0865(8) Uani 1 1 d . . . . .
O009 O 0.3766(2) 0.4848(2) 0.57410(8) 0.0741(8) Uani 1 1 d . . . . .
C00A C 0.0758(2) 0.3451(3) 0.63530(9) 0.0386(7) Uani 1 1 d . . . . .
C00C C 0.4688(2) 0.2608(3) 0.64507(10) 0.0436(7) Uani 1 1 d . . . . .
C00D C 0.0722(2) 0.2933(3) 0.54357(9) 0.0377(7) Uani 1 1 d . . . . .
C00E C 0.2617(2) -0.0544(3) 0.64710(9) 0.0386(7) Uani 1 1 d . . . . .
C00F C 0.0423(3) -0.0004(3) 0.57590(10) 0.0472(8) Uani 1 1 d . . . . .
H00F H 0.0746 -0.0115 0.5522 0.057 Uiso 1 1 calc R . . . .
C00G C 0.0523(2) 0.1061(3) 0.60311(9) 0.0369(7) Uani 1 1 d . . . . .
C00H C 0.1344(3) 0.3510(3) 0.51844(9) 0.0434(7) Uani 1 1 d . . . . .
H00H H 0.2053 0.3648 0.5294 0.052 Uiso 1 1 calc R . . . .
C00I C 0.2275(2) -0.0099(3) 0.68502(9) 0.0460(8) Uani 1 1 d . . . . .
H00I H 0.2446 0.0659 0.6982 0.055 Uiso 1 1 calc R . . . .
C00J C 0.3197(2) -0.0289(3) 0.56295(9) 0.0444(8) Uani 1 1 d . . . . .
F00K F 0.6190(3) 0.2781(3) 0.75408(8) 0.1307(12) Uani 1 1 d . . . . .
C00L C 0.4740(2) -0.0185(3) 0.63898(9) 0.0402(7) Uani 1 1 d . . . . .
C00M C 0.0920(3) 0.3888(3) 0.47698(10) 0.0513(9) Uani 1 1 d . . . . .
H00M H 0.1346 0.4271 0.4601 0.062 Uiso 1 1 calc R . . . .
C00N C 0.2184(3) -0.1760(3) 0.63917(11) 0.0512(8) Uani 1 1 d . . . . .
H00N H 0.2280 -0.2280 0.6168 0.061 Uiso 1 1 calc R . . . .
C00O C 0.1303(3) 0.3516(3) 0.67726(9) 0.0511(8) Uani 1 1 d . . . . .
H00O H 0.1924 0.3070 0.6853 0.061 Uiso 1 1 calc R . . . .
C00P C -0.0118(3) 0.3699(3) 0.46093(10) 0.0553(9) Uani 1 1 d . . . . .
H00P H -0.0405 0.3973 0.4334 0.066 Uiso 1 1 calc R . . . .
F00Q F 0.7336(2) 0.2714(3) 0.62177(12) 0.1407(13) Uani 1 1 d . . . . .
C00R C -0.0330(3) 0.2709(3) 0.52631(10) 0.0480(8) Uani 1 1 d . . . . .
H00R H -0.0755 0.2293 0.5424 0.058 Uiso 1 1 calc R . . . .
C00S C -0.0152(3) 0.4122(3) 0.62420(10) 0.0512(8) Uani 1 1 d . . . . .
H00S H -0.0531 0.4081 0.5962 0.061 Uiso 1 1 calc R . . . .
C00T C 0.3458(3) -0.1506(3) 0.55525(12) 0.0644(10) Uani 1 1 d . . . . .
H00T H 0.3720 -0.2023 0.5782 0.077 Uiso 1 1 calc R . . . .
C00U C -0.0249(3) -0.0859(3) 0.59118(12) 0.0592(9) Uani 1 1 d . . . . .
H00U H -0.0441 -0.1629 0.5793 0.071 Uiso 1 1 calc R . . . .
C00V C 0.4957(3) 0.2658(3) 0.68931(11) 0.0583(9) Uani 1 1 d . . . . .
C00W C 0.1633(3) -0.1020(4) 0.69877(11) 0.0626(10) Uani 1 1 d . . . . .
H00W H 0.1296 -0.0962 0.7223 0.075 Uiso 1 1 calc R . . . .
C00X C 0.2820(3) 0.0453(4) 0.52865(9) 0.0586(9) Uani 1 1 d . . . . .
H00X H 0.2660 0.1274 0.5332 0.070 Uiso 1 1 calc R . . . .
C00Y C -0.0576(3) -0.0348(3) 0.62736(13) 0.0607(10) Uani 1 1 d . . . . .
H00Y H -0.1021 -0.0722 0.6436 0.073 Uiso 1 1 calc R . . . .
F00Z F 0.7777(2) 0.2841(3) 0.70782(12) 0.1505(14) Uani 1 1 d . . . . .
C010 C 0.5030(3) -0.0407(3) 0.68238(10) 0.0526(9) Uani 1 1 d . . . . .
H010 H 0.4524 -0.0373 0.6999 0.063 Uiso 1 1 calc R . . . .
C011 C 0.5511(3) 0.2647(3) 0.62360(13) 0.0622(10) Uani 1 1 d . . . . .
C012 C -0.0743(3) 0.3107(3) 0.48520(10) 0.0571(9) Uani 1 1 d . . . . .
H012 H -0.1451 0.2971 0.4739 0.069 Uiso 1 1 calc R . . . .
C013 C 0.3972(3) 0.5351(3) 0.65528(12) 0.0590(9) Uani 1 1 d . . . . .
C014 C 0.5511(3) -0.0240(4) 0.61375(11) 0.0623(10) Uani 1 1 d . . . . .
H014 H 0.5334 -0.0085 0.5844 0.075 Uiso 1 1 calc R . . . .
C015 C -0.0114(2) 0.0836(3) 0.63488(10) 0.0479(8) Uani 1 1 d . . . . .
H015 H -0.0209 0.1375 0.6568 0.057 Uiso 1 1 calc R . . . .
C016 C 0.0039(4) 0.4914(4) 0.69552(12) 0.0691(11) Uani 1 1 d . . . . .
H016 H -0.0201 0.5416 0.7156 0.083 Uiso 1 1 calc R . . . .
C017 C 0.0927(3) 0.4242(4) 0.70724(11) 0.0678(11) Uani 1 1 d . . . . .
H017 H 0.1287 0.4268 0.7355 0.081 Uiso 1 1 calc R . . . .
C019 C 0.3522(4) 0.5665(3) 0.68995(12) 0.0722(11) Uani 1 1 d . . . . .
H019 H 0.2810 0.5512 0.6892 0.087 Uiso 1 1 calc R . . . .
C01A C 0.6055(3) -0.0679(4) 0.70022(11) 0.0665(10) Uani 1 1 d . . . . .
H01A H 0.6238 -0.0827 0.7296 0.080 Uiso 1 1 calc R . . . .
C01B C 0.1589(3) -0.2029(4) 0.67116(13) 0.0668(11) Uani 1 1 d . . . . .
H01B H 0.1226 -0.2760 0.6735 0.080 Uiso 1 1 calc R . . . .
C01C C 0.6803(3) -0.0731(4) 0.67520(13) 0.0733(11) Uani 1 1 d . . . . .
H01C H 0.7498 -0.0909 0.6874 0.088 Uiso 1 1 calc R . . . .
C01D C -0.0508(3) 0.4857(3) 0.65414(13) 0.0668(11) Uani 1 1 d . . . . .
H01D H -0.1122 0.5316 0.6462 0.080 Uiso 1 1 calc R . . . .
C01E C 0.2940(4) -0.1194(6) 0.48012(14) 0.0945(17) Uani 1 1 d . . . . .
H01E H 0.2854 -0.1494 0.4521 0.113 Uiso 1 1 calc R . . . .
C01F C 0.2675(3) -0.0012(5) 0.48693(12) 0.0830(14) Uani 1 1 d . . . . .
H01F H 0.2396 0.0489 0.4638 0.100 Uiso 1 1 calc R . . . .
C01G C 0.3329(4) -0.1949(5) 0.51348(16) 0.0859(14) Uani 1 1 d . . . . .
H01G H 0.3507 -0.2760 0.5083 0.103 Uiso 1 1 calc R . . . .
C01H C 0.6529(3) -0.0521(4) 0.63170(13) 0.0783(13) Uani 1 1 d . . . . .
H01H H 0.7038 -0.0569 0.6144 0.094 Uiso 1 1 calc R . . . .
C01I C 0.6542(3) 0.2734(4) 0.64392(17) 0.0845(14) Uani 1 1 d . . . . .
C01K C 0.5978(4) 0.2744(4) 0.71062(14) 0.0825(13) Uani 1 1 d . . . . .
C01L C 0.6757(4) 0.2784(4) 0.68758(19) 0.0921(16) Uani 1 1 d . . . . .
C01M C 0.4111(6) 0.6201(4) 0.72564(15) 0.107(2) Uani 1 1 d . . . . .
H01M H 0.3795 0.6424 0.7487 0.128 Uiso 1 1 calc R . . . .
C01N C 0.5035(4) 0.5585(4) 0.65673(17) 0.0891(14) Uani 1 1 d . . . . .
H01N H 0.5354 0.5389 0.6335 0.107 Uiso 1 1 calc R . . . .
C01O C 0.5129(7) 0.6401(6) 0.7273(2) 0.139(3) Uani 1 1 d . . . . .
H01O H 0.5523 0.6744 0.7521 0.166 Uiso 1 1 calc R . . . .
C01P C 0.5615(5) 0.6119(5) 0.6937(3) 0.127(2) Uani 1 1 d . . . . .
H01P H 0.6329 0.6281 0.6954 0.153 Uiso 1 1 calc R . . . .


_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
Pd01 P003 2.3611(8) . ?
Pd01 P004 2.3427(8) . ?
Pd01 S005 2.3656(8) . ?
Pd01 C00C 2.038(3) . ?
Fe02 C00E 2.011(3) . ?
Fe02 C00F 2.026(3) . ?
Fe02 C00G 2.025(3) . ?
Fe02 C00I 2.025(3) . ?
Fe02 C00N 2.034(3) . ?
Fe02 C00U 2.045(4) . ?
Fe02 C00W 2.039(3) . ?
Fe02 C00Y 2.049(3) . ?
Fe02 C015 2.038(3) . ?
Fe02 C01B 2.056(4) . ?
P003 C00A 1.828(3) . ?
P003 C00D 1.816(3) . ?
P003 C00G 1.813(3) . ?
P004 C00E 1.790(3) . ?
P004 C00J 1.808(3) . ?
P004 C00L 1.819(3) . ?
S005 O007 1.444(2) . ?
S005 O009 1.463(2) . ?
S005 C013 1.784(4) . ?
F006 C00V 1.359(4) . ?
F008 C011 1.343(4) . ?
C00A C00O 1.385(4) . ?
C00A C00S 1.371(4) . ?
C00C C00V 1.379(4) . ?
C00C C011 1.361(5) . ?
C00D C00H 1.378(4) . ?
C00D C00R 1.389(4) . ?
C00E C00I 1.434(4) . ?
C00E C00N 1.435(4) . ?
C00F H00F 0.9300 . ?
C00F C00G 1.431(4) . ?
C00F C00U 1.412(4) . ?
C00G C015 1.430(4) . ?
C00H H00H 0.9300 . ?
C00H C00M 1.387(4) . ?
C00I H00I 0.9300 . ?
C00I C00W 1.416(4) . ?
C00J C00T 1.394(5) . ?
C00J C00X 1.366(4) . ?
F00K C01K 1.351(5) . ?
C00L C010 1.375(4) . ?
C00L C014 1.385(4) . ?
C00M H00M 0.9300 . ?
C00M C00P 1.358(5) . ?
C00N H00N 0.9300 . ?
C00N C01B 1.407(5) . ?
C00O H00O 0.9300 . ?
C00O C017 1.386(4) . ?
C00P H00P 0.9300 . ?
C00P C012 1.370(5) . ?
F00Q C01I 1.342(5) . ?
C00R H00R 0.9300 . ?
C00R C012 1.380(4) . ?
C00S H00S 0.9300 . ?
C00S C01D 1.379(4) . ?
C00T H00T 0.9300 . ?
C00T C01G 1.386(5) . ?
C00U H00U 0.9300 . ?
C00U C00Y 1.403(5) . ?
C00V C01K 1.369(6) . ?
C00W H00W 0.9300 . ?
C00W C01B 1.393(5) . ?
C00X H00X 0.9300 . ?
C00X C01F 1.392(5) . ?
C00Y H00Y 0.9300 . ?
C00Y C015 1.415(4) . ?
F00Z C01L 1.356(5) . ?
C010 H010 0.9300 . ?
C010 C01A 1.373(5) . ?
C011 C01I 1.372(5) . ?
C012 H012 0.9300 . ?
C013 C019 1.373(5) . ?
C013 C01N 1.387(5) . ?
C014 H014 0.9300 . ?
C014 C01H 1.367(5) . ?
C015 H015 0.9300 . ?
C016 H016 0.9300 . ?
C016 C017 1.352(5) . ?
C016 C01D 1.369(5) . ?
C017 H017 0.9300 . ?
C019 H019 0.9300 . ?
C019 C01M 1.369(6) . ?
C01A H01A 0.9300 . ?
C01A C01C 1.355(5) . ?
C01B H01B 0.9300 . ?
C01C H01C 0.9300 . ?
C01C C01H 1.375(5) . ?
C01D H01D 0.9300 . ?
C01E H01E 0.9300 . ?
C01E C01F 1.353(6) . ?
C01E C01G 1.356(6) . ?
C01F H01F 0.9300 . ?
C01G H01G 0.9300 . ?
C01H H01H 0.9300 . ?
C01I C01L 1.358(7) . ?
C01K C01L 1.346(7) . ?
C01M H01M 0.9300 . ?
C01M C01O 1.323(9) . ?
C01N H01N 0.9300 . ?
C01N C01P 1.392(7) . ?
C01O H01O 0.9300 . ?
C01O C01P 1.366(8) . ?
C01P H01P 0.9300 . ?

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
P003 Pd01 S005 91.88(3) . . ?
P004 Pd01 P003 97.65(3) . . ?
P004 Pd01 S005 166.68(3) . . ?
C00C Pd01 P003 169.39(9) . . ?
C00C Pd01 P004 86.57(8) . . ?
C00C Pd01 S005 85.68(8) . . ?
C00E Fe02 C00F 111.23(12) . . ?
C00E Fe02 C00G 109.75(12) . . ?
C00E Fe02 C00I 41.61(11) . . ?
C00E Fe02 C00N 41.54(12) . . ?
C00E Fe02 C00U 140.08(13) . . ?
C00E Fe02 C00W 69.30(13) . . ?
C00E Fe02 C00Y 178.71(13) . . ?
C00E Fe02 C015 138.28(13) . . ?
C00E Fe02 C01B 68.88(13) . . ?
C00F Fe02 C00N 110.47(13) . . ?
C00F Fe02 C00U 40.59(13) . . ?
C00F Fe02 C00W 177.21(15) . . ?
C00F Fe02 C00Y 68.13(14) . . ?
C00F Fe02 C015 68.67(13) . . ?
C00F Fe02 C01B 137.61(16) . . ?
C00G Fe02 C00F 41.38(11) . . ?
C00G Fe02 C00I 111.95(13) . . ?
C00G Fe02 C00N 137.91(12) . . ?
C00G Fe02 C00U 69.07(13) . . ?
C00G Fe02 C00W 141.28(15) . . ?
C00G Fe02 C00Y 69.01(13) . . ?
C00G Fe02 C015 41.22(11) . . ?
C00G Fe02 C01B 178.14(14) . . ?
C00I Fe02 C00F 141.32(12) . . ?
C00I Fe02 C00N 69.01(14) . . ?
C00I Fe02 C00U 177.93(13) . . ?
C00I Fe02 C00W 40.77(13) . . ?
C00I Fe02 C00Y 138.27(14) . . ?
C00I Fe02 C015 111.42(14) . . ?
C00I Fe02 C01B 67.96(15) . . ?
C00N Fe02 C00U 111.56(15) . . ?
C00N Fe02 C00W 67.98(14) . . ?
C00N Fe02 C00Y 139.65(14) . . ?
C00N Fe02 C015 179.08(13) . . ?
C00N Fe02 C01B 40.24(13) . . ?
C00U Fe02 C00Y 40.08(13) . . ?
C00U Fe02 C01B 111.09(16) . . ?
C00W Fe02 C00U 137.36(15) . . ?
C00W Fe02 C00Y 111.40(15) . . ?
C00W Fe02 C01B 39.76(14) . . ?
C00Y Fe02 C01B 112.37(14) . . ?
C015 Fe02 C00U 68.04(14) . . ?
C015 Fe02 C00W 112.89(14) . . ?
C015 Fe02 C00Y 40.52(13) . . ?
C015 Fe02 C01B 140.63(14) . . ?
C00A P003 Pd01 107.50(11) . . ?
C00D P003 Pd01 117.06(10) . . ?
C00D P003 C00A 107.84(13) . . ?
C00G P003 Pd01 121.64(10) . . ?
C00G P003 C00A 99.44(13) . . ?
C00G P003 C00D 101.44(14) . . ?
C00E P004 Pd01 114.73(10) . . ?
C00E P004 C00J 107.64(14) . . ?
C00E P004 C00L 102.99(13) . . ?
C00J P004 Pd01 112.10(11) . . ?
C00J P004 C00L 102.57(14) . . ?
C00L P004 Pd01 115.66(10) . . ?
O007 S005 Pd01 114.91(10) . . ?
O007 S005 O009 115.43(15) . . ?
O007 S005 C013 103.80(16) . . ?
O009 S005 Pd01 105.57(11) . . ?
O009 S005 C013 105.29(17) . . ?
C013 S005 Pd01 111.53(11) . . ?
C00O C00A P003 117.8(2) . . ?
C00S C00A P003 123.5(2) . . ?
C00S C00A C00O 118.7(3) . . ?
C00V C00C Pd01 118.8(3) . . ?
C011 C00C Pd01 125.7(3) . . ?
C011 C00C C00V 115.4(3) . . ?
C00H C00D P003 120.2(2) . . ?
C00H C00D C00R 118.9(3) . . ?
C00R C00D P003 120.8(2) . . ?
P004 C00E Fe02 124.10(15) . . ?
C00I C00E Fe02 69.70(17) . . ?
C00I C00E P004 124.0(2) . . ?
C00I C00E C00N 106.6(3) . . ?
C00N C00E Fe02 70.09(17) . . ?
C00N C00E P004 129.4(2) . . ?
Fe02 C00F H00F 126.1 . . ?
C00G C00F Fe02 69.25(16) . . ?
C00G C00F H00F 125.8 . . ?
C00U C00F Fe02 70.43(19) . . ?
C00U C00F H00F 125.8 . . ?
C00U C00F C00G 108.5(3) . . ?
P003 C00G Fe02 126.52(16) . . ?
C00F C00G Fe02 69.37(17) . . ?
C00F C00G P003 127.0(2) . . ?
C015 C00G Fe02 69.89(17) . . ?
C015 C00G P003 126.5(2) . . ?
C015 C00G C00F 106.5(3) . . ?
C00D C00H H00H 119.8 . . ?
C00D C00H C00M 120.5(3) . . ?
C00M C00H H00H 119.8 . . ?
Fe02 C00I H00I 126.7 . . ?
C00E C00I Fe02 68.69(17) . . ?
C00E C00I H00I 126.1 . . ?
C00W C00I Fe02 70.1(2) . . ?
C00W C00I C00E 107.8(3) . . ?
C00W C00I H00I 126.1 . . ?
C00T C00J P004 121.1(3) . . ?
C00X C00J P004 120.1(3) . . ?
C00X C00J C00T 118.7(3) . . ?
C010 C00L P004 120.1(2) . . ?
C010 C00L C014 118.3(3) . . ?
C014 C00L P004 121.3(2) . . ?
C00H C00M H00M 120.0 . . ?
C00P C00M C00H 120.1(3) . . ?
C00P C00M H00M 120.0 . . ?
Fe02 C00N H00N 126.5 . . ?
C00E C00N Fe02 68.37(17) . . ?
C00E C00N H00N 126.0 . . ?
C01B C00N Fe02 70.7(2) . . ?
C01B C00N C00E 108.1(3) . . ?
C01B C00N H00N 126.0 . . ?
C00A C00O H00O 119.9 . . ?
C00A C00O C017 120.2(3) . . ?
C017 C00O H00O 119.9 . . ?
C00M C00P H00P 119.9 . . ?
C00M C00P C012 120.2(3) . . ?
C012 C00P H00P 119.9 . . ?
C00D C00R H00R 120.1 . . ?
C012 C00R C00D 119.9(3) . . ?
C012 C00R H00R 120.1 . . ?
C00A C00S H00S 119.7 . . ?
C00A C00S C01D 120.5(3) . . ?
C01D C00S H00S 119.7 . . ?
C00J C00T H00T 119.9 . . ?
C01G C00T C00J 120.2(4) . . ?
C01G C00T H00T 119.9 . . ?
Fe02 C00U H00U 126.7 . . ?
C00F C00U Fe02 68.98(19) . . ?
C00F C00U H00U 125.8 . . ?
C00Y C00U Fe02 70.1(2) . . ?
C00Y C00U C00F 108.4(3) . . ?
C00Y C00U H00U 125.8 . . ?
F006 C00V C00C 119.5(3) . . ?
F006 C00V C01K 117.6(4) . . ?
C01K C00V C00C 122.9(4) . . ?
Fe02 C00W H00W 126.0 . . ?
C00I C00W Fe02 69.08(18) . . ?
C00I C00W H00W 125.7 . . ?
C01B C00W Fe02 70.8(2) . . ?
C01B C00W C00I 108.6(3) . . ?
C01B C00W H00W 125.7 . . ?
C00J C00X H00X 119.8 . . ?
C00J C00X C01F 120.4(4) . . ?
C01F C00X H00X 119.8 . . ?
Fe02 C00Y H00Y 126.6 . . ?
C00U C00Y Fe02 69.80(19) . . ?
C00U C00Y H00Y 125.9 . . ?
C00U C00Y C015 108.3(3) . . ?
C015 C00Y Fe02 69.31(18) . . ?
C015 C00Y H00Y 125.9 . . ?
C00L C010 H010 119.6 . . ?
C01A C010 C00L 120.9(3) . . ?
C01A C010 H010 119.6 . . ?
F008 C011 C00C 119.6(3) . . ?
F008 C011 C01I 117.1(4) . . ?
C00C C011 C01I 123.2(4) . . ?
C00P C012 C00R 120.5(3) . . ?
C00P C012 H012 119.8 . . ?
C00R C012 H012 119.8 . . ?
C019 C013 S005 119.9(3) . . ?
C019 C013 C01N 119.2(4) . . ?
C01N C013 S005 120.9(3) . . ?
C00L C014 H014 119.8 . . ?
C01H C014 C00L 120.5(3) . . ?
C01H C014 H014 119.8 . . ?
Fe02 C015 H015 126.7 . . ?
C00G C015 Fe02 68.89(17) . . ?
C00G C015 H015 125.8 . . ?
C00Y C015 Fe02 70.17(18) . . ?
C00Y C015 C00G 108.4(3) . . ?
C00Y C015 H015 125.8 . . ?
C017 C016 H016 120.0 . . ?
C017 C016 C01D 120.1(3) . . ?
C01D C016 H016 120.0 . . ?
C00O C017 H017 119.9 . . ?
C016 C017 C00O 120.3(4) . . ?
C016 C017 H017 119.9 . . ?
C013 C019 H019 119.7 . . ?
C01M C019 C013 120.7(5) . . ?
C01M C019 H019 119.7 . . ?
C010 C01A H01A 119.8 . . ?
C01C C01A C010 120.3(3) . . ?
C01C C01A H01A 119.8 . . ?
Fe02 C01B H01B 127.5 . . ?
C00N C01B Fe02 69.06(19) . . ?
C00N C01B H01B 125.6 . . ?
C00W C01B Fe02 69.5(2) . . ?
C00W C01B C00N 108.9(3) . . ?
C00W C01B H01B 125.6 . . ?
C01A C01C H01C 120.2 . . ?
C01A C01C C01H 119.7(3) . . ?
C01H C01C H01C 120.2 . . ?
C00S C01D H01D 119.9 . . ?
C016 C01D C00S 120.2(4) . . ?
C016 C01D H01D 119.9 . . ?
C01F C01E H01E 119.5 . . ?
C01F C01E C01G 121.0(4) . . ?
C01G C01E H01E 119.5 . . ?
C00X C01F H01F 120.0 . . ?
C01E C01F C00X 119.9(4) . . ?
C01E C01F H01F 120.0 . . ?
C00T C01G H01G 120.2 . . ?
C01E C01G C00T 119.7(4) . . ?
C01E C01G H01G 120.2 . . ?
C014 C01H C01C 120.3(3) . . ?
C014 C01H H01H 119.8 . . ?
C01C C01H H01H 119.8 . . ?
F00Q C01I C011 121.5(4) . . ?
F00Q C01I C01L 119.8(4) . . ?
C01L C01I C011 118.6(4) . . ?
F00K C01K C00V 120.0(5) . . ?
C01L C01K F00K 121.1(5) . . ?
C01L C01K C00V 118.9(4) . . ?
F00Z C01L C01I 118.8(5) . . ?
C01K C01L F00Z 120.2(5) . . ?
C01K C01L C01I 121.0(4) . . ?
C019 C01M H01M 120.0 . . ?
C01O C01M C019 120.1(6) . . ?
C01O C01M H01M 120.0 . . ?
C013 C01N H01N 120.6 . . ?
C013 C01N C01P 118.7(5) . . ?
C01P C01N H01N 120.6 . . ?
C01M C01O H01O 119.1 . . ?
C01M C01O C01P 121.7(6) . . ?
C01P C01O H01O 119.1 . . ?
C01N C01P H01P 120.2 . . ?
C01O C01P C01N 119.5(6) . . ?
C01O C01P H01P 120.2 . . ?

_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 0.000 0.517 0.000 275.0 79.6 ?
2 0.500 -0.150 0.500 275.0 79.6 ?

_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 1.242
_oxdiff_exptl_absorpt_empirical_full_min 0.789
####################################################################### 
# 
# 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_fv539
_database_code_depnum_ccdc_archive 'CCDC 2184727'
loop_
_audit_author_name
_audit_author_address
'Ana Albeniz'
;Universidad de Valladolid
Spain
;
_audit_update_record             
;
2022-07-07 deposited with the CCDC.	2022-11-04 downloaded from the CCDC.
;
_audit_creation_date             2022-05-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C46 H37 F5 N2 O2 P2 Pd S'
_chemical_formula_sum            'C46 H37 F5 N2 O2 P2 Pd S'
_chemical_formula_weight         945.17
_chemical_melting_point          ?
_chemical_oxdiff_formula         'C46 H37 F5 N2 O2 P2 Pd S'
_chemical_oxdiff_usercomment     Yellow
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'
N N 0.0061 0.0033 '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'
S S 0.1246 0.1234 '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                   12.9823(5)
_cell_length_b                   14.2919(5)
_cell_length_c                   26.8298(11)
_cell_angle_alpha                88.413(3)
_cell_angle_beta                 89.913(3)
_cell_angle_gamma                73.042(3)
_cell_volume                     4759.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4905
_cell_measurement_temperature    298
_cell_measurement_theta_max      22.3410
_cell_measurement_theta_min      2.0130
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.557
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97181
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.319
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1920
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 1 5 0.0672
0 -1 -5 0.0672
-5 -3 0 0.0705
5 3 0 0.0705
0 5 -3 0.0396
0 -5 3 0.0396

_exptl_crystal_size_max          0.176
_exptl_crystal_size_mid          0.134
_exptl_crystal_size_min          0.079
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
-0.0000 1.0000 5.0002 0.0332 -0.1367 0.0011
0.0000 -1.0000 -5.0002 -0.0332 0.1367 -0.0011
-5.0002 -3.0002 0.0002 0.0107 0.0255 -0.2813
5.0002 3.0002 -0.0002 -0.0107 -0.0255 0.2813
0.0001 5.0001 -2.9998 -0.2573 -0.0777 0.0507
-0.0001 -5.0001 2.9998 0.2573 0.0777 -0.0507

_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0675
_diffrn_reflns_av_unetI/netI     0.1451
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            32504
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.692
_diffrn_ambient_temperature      298.0
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_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    -79.00  18.00   1.00   44.96    --  -10.64 -57.00  90.00   97
  2  ω    -77.00  22.00   1.00   44.96    --  -10.64 -77.00 -30.00   99
  3  ω    -33.00  62.00   1.00   44.96    --  -10.64  57.00-120.00   95
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type       
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0232979000
_diffrn_orient_matrix_UB_12      -0.0423951000
_diffrn_orient_matrix_UB_13      0.0151242000
_diffrn_orient_matrix_UB_21      0.0120073000
_diffrn_orient_matrix_UB_22      -0.0285133000
_diffrn_orient_matrix_UB_23      -0.0216361000
_diffrn_orient_matrix_UB_31      0.0507528000
_diffrn_orient_matrix_UB_32      0.0091634000
_diffrn_orient_matrix_UB_33      -0.0016199000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7964
_reflns_number_total             16805
_reflns_odcompleteness_completeness 86.27
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_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 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.329
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.946
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1065
_refine_ls_number_reflns         16805
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1515
_refine_ls_R_factor_gt           0.0646
_refine_ls_restrained_S_all      0.946
_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)+(0.0293P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0967
_refine_ls_wR_factor_ref         0.1261
_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
2.a Secondary CH2 refined with riding coordinates:
 C016(H01A,H01B), C01B(H01H,H01K), C01H(H01E,H01F), C01S(H01S,H01T)
2.b Aromatic/amide H refined with riding coordinates:
 C00L(H00L), C00R(H00R), C010(H010), C017(H017), C018(H018), C019(H019),
 C01A(H01C), C01C(H01L), C01D(H01D), C01G(H01G), C01I(H01I), C01J(H01J),
 C01K(H01O), C01L(H01P), C01M(H01M), C01N(H01N), C01Q(H01Q), C01R(H01R),
 C01T(H01V), C01U(H01U), C01W(H01W), C01X(H01X), C01Z(H01Z), C020(H020),
 C021(H021), C023(H023), C024(H024), C025(H025), C026(H026), C027(H027),
 C028(H028), C02B(H02E), C02C(H02C), C02D(H02G), C02E(H02H), C02F(H02F),
 C02G(H02I), C02H(H02J), C02J(H02L), C02K(H02K), C02L(H02N), C02M(H02M),
 C02O(H02O), C02P(H02P), C02R(H02R), C02S(H02S), C02T(H02T), C02V(H02V),
 C02X(H02X), C02Y(H02Y), C030(H030), C031(H031), C032(H032), C034(H034),
 C035(H035), C036(H036), C037(H037), C038(H038), C039(H039), C03A(H03D)
2.c Idealised Me refined as rotating group:
 C02I(H02A,H02B,H02D), C033(H03A,H03B,H03C)
;
_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
Pd01 Pd 1.20076(3) 0.35601(4) 0.14660(2) 0.05034(15) Uani 1 1 d . . . . .
Pd02 Pd 1.60967(4) 0.62915(4) 0.35395(2) 0.05832(17) Uani 1 1 d . . . . .
P003 P 1.14769(12) 0.43753(13) 0.22051(6) 0.0546(5) Uani 1 1 d . . . . .
P004 P 1.07784(12) 0.27836(12) 0.16661(6) 0.0529(5) Uani 1 1 d . . . . .
S005 S 1.43494(12) 0.39148(13) 0.12064(7) 0.0603(5) Uani 1 1 d . . . . .
P006 P 1.43950(12) 0.70561(14) 0.33000(6) 0.0606(5) Uani 1 1 d . . . . .
P007 P 1.61627(13) 0.54150(14) 0.28140(7) 0.0627(5) Uani 1 1 d . . . . .
S008 S 1.86486(13) 0.59303(15) 0.38036(7) 0.0671(5) Uani 1 1 d . . . . .
F009 F 1.3466(3) 0.1381(3) 0.14649(18) 0.0934(13) Uani 1 1 d . . . . .
F00A F 1.1730(3) 0.3768(4) 0.02587(14) 0.0909(13) Uani 1 1 d . . . . .
O00B O 1.4871(3) 0.4658(3) 0.12837(15) 0.0715(13) Uani 1 1 d . . . . .
O00C O 1.9639(3) 0.5168(3) 0.37326(16) 0.0756(13) Uani 1 1 d . . . . .
O00D O 1.4609(3) 0.3067(3) 0.15400(16) 0.0750(14) Uani 1 1 d . . . . .
F00E F 1.6177(3) 0.8475(3) 0.3497(2) 0.1035(15) Uani 1 1 d . . . . .
O00F O 1.8367(3) 0.6747(3) 0.34508(16) 0.0761(14) Uani 1 1 d . . . . .
N00G N 1.3050(3) 0.4377(3) 0.12237(17) 0.0503(13) Uani 1 1 d . . . . .
F00H F 1.5895(3) 0.6196(4) 0.47523(16) 0.1103(16) Uani 1 1 d . . . . .
N00I N 1.2728(4) 0.5246(4) 0.09599(18) 0.0534(13) Uani 1 1 d . . . . .
N00J N 1.7865(4) 0.4630(4) 0.40894(19) 0.0615(15) Uani 1 1 d . . . . .
N00K N 1.7630(4) 0.5499(4) 0.38145(18) 0.0612(15) Uani 1 1 d . . . . .
C00L C 1.1709(5) 0.5661(5) 0.0903(2) 0.0547(17) Uani 1 1 d . . . . .
H00L H 1.1217 0.5355 0.1027 0.066 Uiso 1 1 calc R . . . .
F00M F 1.2530(4) 0.2499(5) -0.04567(18) 0.152(2) Uani 1 1 d . . . . .
C00N C 0.9527(4) 0.3281(4) 0.1332(2) 0.0559(17) Uani 1 1 d . . . . .
C00O C 1.2488(5) 0.3812(5) 0.2678(2) 0.0551(17) Uani 1 1 d . . . . .
C00P C 1.1077(5) 0.1488(4) 0.1577(2) 0.0544(17) Uani 1 1 d . . . . .
F00Q F 1.6005(4) 0.7488(5) 0.54374(19) 0.179(3) Uani 1 1 d . . . . .
C00R C 1.4421(5) 0.4104(5) 0.0188(3) 0.0681(19) Uani 1 1 d . . . . .
H00R H 1.4053 0.4761 0.0230 0.082 Uiso 1 1 calc R . . . .
C00S C 1.4694(4) 0.3483(5) 0.0597(2) 0.0568(17) Uani 1 1 d . . . . .
C00T C 1.5996(5) 0.7273(6) 0.4091(3) 0.068(2) Uani 1 1 d . . . . .
C00U C 1.8743(4) 0.6414(6) 0.4403(3) 0.0624(19) Uani 1 1 d . . . . .
C00V C 1.6754(5) 0.4131(5) 0.2766(2) 0.0672(19) Uani 1 1 d . . . . .
C00W C 1.1184(5) 0.5679(4) 0.2271(2) 0.0531(16) Uani 1 1 d . . . . .
C00X C 1.3427(5) 0.6633(5) 0.3653(3) 0.0650(19) Uani 1 1 d . . . . .
C00Y C 1.2541(5) 0.2622(5) 0.0893(3) 0.0562(17) Uani 1 1 d . . . . .
C00Z C 1.3172(6) 0.1686(7) 0.0991(3) 0.072(2) Uani 1 1 d . . . . .
C010 C 1.7124(5) 0.4220(5) 0.4140(2) 0.0641(19) Uani 1 1 d . . . . .
H010 H 1.6441 0.4540 0.4014 0.077 Uiso 1 1 calc R . . . .
C011 C 1.6773(5) 0.5986(5) 0.2337(3) 0.0662(19) Uani 1 1 d . . . . .
F012 F 1.3735(4) 0.0644(5) -0.0215(2) 0.182(3) Uani 1 1 d . . . . .
C013 C 1.6084(5) 0.8179(7) 0.3974(3) 0.079(2) Uani 1 1 d . . . . .
C014 C 1.1330(5) 0.6607(5) 0.0644(2) 0.0571(17) Uani 1 1 d . . . . .
F015 F 1.6226(4) 0.9764(5) 0.4177(3) 0.173(3) Uani 1 1 d . . . . .
C016 C 1.0450(5) 0.2974(5) 0.2323(2) 0.0642(19) Uani 1 1 d . . . . .
H01A H 0.9802 0.2793 0.2400 0.077 Uiso 1 1 calc R . . . .
H01B H 1.1034 0.2571 0.2529 0.077 Uiso 1 1 calc R . . . .
C017 C 1.2002(6) 0.7066(5) 0.0425(3) 0.072(2) Uani 1 1 d . . . . .
H017 H 1.2741 0.6770 0.0443 0.086 Uiso 1 1 calc R . . . .
C018 C 1.3333(5) 0.3028(5) 0.2571(2) 0.068(2) Uani 1 1 d . . . . .
H018 H 1.3403 0.2796 0.2249 0.081 Uiso 1 1 calc R . . . .
C019 C 1.3718(5) 0.6047(5) 0.4076(3) 0.076(2) Uani 1 1 d . . . . .
H019 H 1.4435 0.5840 0.4178 0.092 Uiso 1 1 calc R . . . .
C01A C 1.1856(5) 0.6154(5) 0.2045(2) 0.0640(19) Uani 1 1 d . . . . .
H01C H 1.2471 0.5793 0.1882 0.077 Uiso 1 1 calc R . . . .
C01B C 1.4773(4) 0.5669(5) 0.2590(2) 0.074(2) Uani 1 1 d . . . . .
H01H H 1.4767 0.5510 0.2241 0.088 Uiso 1 1 calc R . . . .
H01K H 1.4406 0.5274 0.2779 0.088 Uiso 1 1 calc R . . . .
C01C C 1.8834(5) 0.5825(5) 0.4829(3) 0.075(2) Uani 1 1 d . . . . .
H01L H 1.8835 0.5176 0.4808 0.091 Uiso 1 1 calc R . . . .
C01D C 1.0282(6) 0.6221(6) 0.2515(3) 0.086(2) Uani 1 1 d . . . . .
H01D H 0.9825 0.5906 0.2666 0.104 Uiso 1 1 calc R . . . .
C01E C 1.3895(5) 0.8370(6) 0.3311(3) 0.068(2) Uani 1 1 d . . . . .
F01F F 1.4199(4) 0.0099(4) 0.0754(2) 0.156(2) Uani 1 1 d . . . . .
C01G C 0.7696(6) 0.3316(6) 0.1195(3) 0.086(2) Uani 1 1 d . . . . .
H01G H 0.7103 0.3116 0.1290 0.103 Uiso 1 1 calc R . . . .
C01H C 1.0276(5) 0.4063(5) 0.2425(2) 0.0654(19) Uani 1 1 d . . . . .
H01E H 1.0178 0.4178 0.2779 0.078 Uiso 1 1 calc R . . . .
H01F H 0.9640 0.4463 0.2249 0.078 Uiso 1 1 calc R . . . .
C01I C 1.0909(5) 0.1160(5) 0.1114(3) 0.074(2) Uani 1 1 d . . . . .
H01I H 1.0595 0.1613 0.0862 0.088 Uiso 1 1 calc R . . . .
C01J C 1.4685(5) 0.3764(6) -0.0282(3) 0.076(2) Uani 1 1 d . . . . .
H01J H 1.4511 0.4201 -0.0554 0.091 Uiso 1 1 calc R . . . .
C01K C 1.2348(5) 0.6910(5) 0.3505(3) 0.075(2) Uani 1 1 d . . . . .
H01O H 1.2136 0.7302 0.3219 0.090 Uiso 1 1 calc R . . . .
C01L C 1.7738(6) 0.3680(6) 0.3002(3) 0.079(2) Uani 1 1 d . . . . .
H01P H 1.8095 0.4061 0.3166 0.094 Uiso 1 1 calc R . . . .
C01M C 1.5230(5) 0.2508(6) 0.0526(3) 0.074(2) Uani 1 1 d . . . . .
H01M H 1.5426 0.2073 0.0797 0.089 Uiso 1 1 calc R . . . .
C01N C 0.8508(6) 0.4222(5) 0.0637(3) 0.087(2) Uani 1 1 d . . . . .
H01N H 0.8461 0.4630 0.0357 0.105 Uiso 1 1 calc R . . . .
C01O C 1.5206(6) 0.2785(7) -0.0363(3) 0.082(2) Uani 1 1 d . . . . .
F01P F 1.6156(4) 0.9278(5) 0.5158(2) 0.196(3) Uani 1 1 d . . . . .
C01Q C 1.4088(6) 0.2568(6) 0.2925(3) 0.087(2) Uani 1 1 d . . . . .
H01Q H 1.4660 0.2033 0.2841 0.104 Uiso 1 1 calc R . . . .
C01R C 0.9461(5) 0.3902(5) 0.0917(3) 0.071(2) Uani 1 1 d . . . . .
H01R H 1.0054 0.4104 0.0824 0.085 Uiso 1 1 calc R . . . .
C01S C 1.4210(5) 0.6746(5) 0.2656(2) 0.075(2) Uani 1 1 d . . . . .
H01S H 1.3448 0.6884 0.2582 0.090 Uiso 1 1 calc R . . . .
H01T H 1.4508 0.7136 0.2429 0.090 Uiso 1 1 calc R . . . .
C01T C 1.8246(6) 0.2809(6) 0.4632(3) 0.091(3) Uani 1 1 d . . . . .
H01V H 1.8784 0.3118 0.4643 0.109 Uiso 1 1 calc R . . . .
C01U C 1.1543(6) 0.0796(6) 0.1943(3) 0.082(2) Uani 1 1 d . . . . .
H01U H 1.1669 0.0991 0.2259 0.098 Uiso 1 1 calc R . . . .
C01V C 1.2330(6) 0.2863(7) 0.0399(3) 0.076(2) Uani 1 1 d . . . . .
C01W C 1.5467(6) 0.2190(6) 0.0050(4) 0.089(2) Uani 1 1 d . . . . .
H01W H 1.5826 0.1532 0.0008 0.106 Uiso 1 1 calc R . . . .
C01X C 1.3992(7) 0.2903(6) 0.3402(3) 0.091(3) Uani 1 1 d . . . . .
H01X H 1.4500 0.2600 0.3644 0.110 Uiso 1 1 calc R . . . .
C01Y C 1.7304(5) 0.3266(6) 0.4389(3) 0.069(2) Uani 1 1 d . . . . .
C01Z C 0.8624(5) 0.3009(5) 0.1464(3) 0.075(2) Uani 1 1 d . . . . .
H01Z H 0.8653 0.2605 0.1744 0.090 Uiso 1 1 calc R . . . .
C020 C 1.1626(6) 0.7146(6) 0.2057(3) 0.077(2) Uani 1 1 d . . . . .
H020 H 1.2079 0.7460 0.1901 0.093 Uiso 1 1 calc R . . . .
C021 C 1.0709(7) 0.7686(6) 0.2304(3) 0.093(3) Uani 1 1 d . . . . .
H021 H 1.0541 0.8364 0.2311 0.111 Uiso 1 1 calc R . . . .
C022 C 1.8886(5) 0.7178(7) 0.5326(3) 0.083(2) Uani 1 1 d . . . . .
C023 C 1.6281(6) 0.3535(7) 0.2498(3) 0.103(3) Uani 1 1 d . . . . .
H023 H 1.5635 0.3814 0.2328 0.123 Uiso 1 1 calc R . . . .
C024 C 1.2948(7) 0.5763(6) 0.4353(3) 0.090(2) Uani 1 1 d . . . . .
H024 H 1.3145 0.5381 0.4643 0.108 Uiso 1 1 calc R . . . .
C025 C 1.8717(5) 0.7377(6) 0.4429(3) 0.080(2) Uani 1 1 d . . . . .
H025 H 1.8644 0.7772 0.4142 0.096 Uiso 1 1 calc R . . . .
C026 C 1.4019(6) 0.8964(7) 0.2919(3) 0.091(3) Uani 1 1 d . . . . .
H026 H 1.4334 0.8685 0.2626 0.109 Uiso 1 1 calc R . . . .
C027 C 1.1626(7) 0.7947(6) 0.0180(3) 0.095(3) Uani 1 1 d . . . . .
H027 H 1.2108 0.8245 0.0037 0.114 Uiso 1 1 calc R . . . .
C028 C 1.3442(6) 0.8807(7) 0.3748(3) 0.087(2) Uani 1 1 d . . . . .
H028 H 1.3361 0.8418 0.4021 0.104 Uiso 1 1 calc R . . . .
C029 C 1.5959(5) 0.7069(7) 0.4587(3) 0.086(3) Uani 1 1 d . . . . .
C02A C 1.6116(7) 0.8875(7) 0.4329(5) 0.111(3) Uani 1 1 d . . . . .
C02B C 1.8921(5) 0.6220(6) 0.5282(3) 0.082(2) Uani 1 1 d . . . . .
H02E H 1.9006 0.5822 0.5568 0.099 Uiso 1 1 calc R . . . .
C02C C 1.1197(6) 0.0181(6) 0.1017(3) 0.095(3) Uani 1 1 d . . . . .
H02C H 1.1088 -0.0021 0.0700 0.114 Uiso 1 1 calc R . . . .
C02D C 1.8803(6) 0.7754(6) 0.4901(4) 0.091(3) Uani 1 1 d . . . . .
H02G H 1.8804 0.8401 0.4926 0.109 Uiso 1 1 calc R . . . .
C02E C 1.7037(6) 0.6822(7) 0.2438(3) 0.102(3) Uani 1 1 d . . . . .
H02H H 1.6936 0.7062 0.2759 0.122 Uiso 1 1 calc R . . . .
C02F C 0.7635(6) 0.3914(6) 0.0790(3) 0.093(3) Uani 1 1 d . . . . .
H02F H 0.6994 0.4124 0.0609 0.111 Uiso 1 1 calc R . . . .
C02G C 1.1894(6) 0.6051(6) 0.4194(3) 0.092(3) Uani 1 1 d . . . . .
H02I H 1.1378 0.5858 0.4377 0.110 Uiso 1 1 calc R . . . .
C02H C 1.8194(7) 0.2676(8) 0.2997(3) 0.102(3) Uani 1 1 d . . . . .
H02J H 1.8839 0.2381 0.3164 0.122 Uiso 1 1 calc R . . . .
C02I C 1.5463(6) 0.2430(6) -0.0883(3) 0.120(3) Uani 1 1 d . . . . .
H02A H 1.5481 0.2970 -0.1101 0.181 Uiso 1 1 calc GR . . . .
H02B H 1.4919 0.2151 -0.0997 0.181 Uiso 1 1 calc GR . . . .
H02D H 1.6151 0.1943 -0.0885 0.181 Uiso 1 1 calc GR . . . .
C02J C 1.1599(6) 0.6617(6) 0.3772(3) 0.090(3) Uani 1 1 d . . . . .
H02L H 1.0885 0.6804 0.3666 0.109 Uiso 1 1 calc R . . . .
C02K C 1.1642(7) -0.0498(6) 0.1381(4) 0.110(3) Uani 1 1 d . . . . .
H02K H 1.1819 -0.1163 0.1317 0.132 Uiso 1 1 calc R . . . .
C02L C 1.7685(8) 0.2129(7) 0.2745(4) 0.121(3) Uani 1 1 d . . . . .
H02N H 1.7974 0.1451 0.2750 0.145 Uiso 1 1 calc R . . . .
C02M C 1.2387(6) 0.4153(5) 0.3161(3) 0.092(3) Uani 1 1 d . . . . .
H02M H 1.1816 0.4690 0.3244 0.110 Uiso 1 1 calc R . . . .
C02N C 1.6019(7) 0.7746(10) 0.4953(4) 0.112(4) Uani 1 1 d . . . . .
C02O C 1.6523(6) 0.2805(7) 0.4400(3) 0.103(3) Uani 1 1 d . . . . .
H02O H 1.5857 0.3113 0.4254 0.124 Uiso 1 1 calc R . . . .
C02P C 1.0254(6) 0.7061(6) 0.0612(3) 0.099(3) Uani 1 1 d . . . . .
H02P H 0.9773 0.6770 0.0762 0.119 Uiso 1 1 calc R . . . .
C02Q C 1.2743(8) 0.2205(10) 0.0022(3) 0.100(3) Uani 1 1 d . . . . .
C02R C 1.0051(6) 0.7206(7) 0.2538(3) 0.106(3) Uani 1 1 d . . . . .
H02R H 0.9449 0.7560 0.2711 0.127 Uiso 1 1 calc R . . . .
C02S C 1.0541(8) 0.8396(6) 0.0142(3) 0.109(3) Uani 1 1 d . . . . .
H02S H 1.0280 0.8993 -0.0029 0.131 Uiso 1 1 calc R . . . .
C02T C 1.1822(7) -0.0193(6) 0.1838(3) 0.106(3) Uani 1 1 d . . . . .
H02T H 1.2138 -0.0654 0.2086 0.127 Uiso 1 1 calc R . . . .
C02U C 1.3342(9) 0.1281(11) 0.0154(5) 0.120(4) Uani 1 1 d . . . . .
C02V C 1.7446(7) 0.7312(7) 0.2081(4) 0.120(3) Uani 1 1 d . . . . .
H02V H 1.7611 0.7883 0.2158 0.144 Uiso 1 1 calc R . . . .
C02W C 1.3574(7) 0.1016(8) 0.0627(5) 0.099(3) Uani 1 1 d . . . . .
C02X C 1.6928(7) 0.5659(6) 0.1861(3) 0.103(3) Uani 1 1 d . . . . .
H02X H 1.6736 0.5104 0.1778 0.123 Uiso 1 1 calc R . . . .
C02Y C 1.3113(7) 0.9810(9) 0.3782(4) 0.120(3) Uani 1 1 d . . . . .
H02Y H 1.2801 1.0099 0.4073 0.144 Uiso 1 1 calc R . . . .
C02Z C 1.6070(8) 0.8637(12) 0.4813(6) 0.144(7) Uani 1 1 d . . . . .
C030 C 1.6755(9) 0.2552(8) 0.2482(4) 0.119(3) Uani 1 1 d . . . . .
H030 H 1.6447 0.2168 0.2292 0.143 Uiso 1 1 calc R . . . .
C031 C 1.3249(8) 1.0383(8) 0.3381(6) 0.124(4) Uani 1 1 d . . . . .
H031 H 1.3043 1.1061 0.3404 0.149 Uiso 1 1 calc R . . . .
C032 C 1.3150(8) 0.3681(7) 0.3517(3) 0.116(3) Uani 1 1 d . . . . .
H032 H 1.3081 0.3903 0.3841 0.139 Uiso 1 1 calc R . . . .
C033 C 1.8962(6) 0.7586(6) 0.5841(3) 0.127(3) Uani 1 1 d . . . . .
H03A H 1.8275 0.7726 0.6002 0.191 Uiso 1 1 calc GR . . . .
H03B H 1.9171 0.8175 0.5806 0.191 Uiso 1 1 calc GR . . . .
H03C H 1.9489 0.7111 0.6040 0.191 Uiso 1 1 calc GR . . . .
C034 C 1.8422(7) 0.1908(7) 0.4861(4) 0.124(4) Uani 1 1 d . . . . .
H034 H 1.9074 0.1613 0.5023 0.148 Uiso 1 1 calc R . . . .
C035 C 1.7612(7) 0.6957(8) 0.1608(3) 0.111(3) Uani 1 1 d . . . . .
H035 H 1.7894 0.7282 0.1363 0.133 Uiso 1 1 calc R . . . .
C036 C 1.6700(8) 0.1886(8) 0.4624(4) 0.134(4) Uani 1 1 d . . . . .
H036 H 1.6164 0.1574 0.4617 0.161 Uiso 1 1 calc R . . . .
C037 C 0.9865(7) 0.7959(7) 0.0357(4) 0.134(4) Uani 1 1 d . . . . .
H037 H 0.9126 0.8257 0.0336 0.161 Uiso 1 1 calc R . . . .
C038 C 1.7649(9) 0.1444(7) 0.4854(4) 0.125(3) Uani 1 1 d . . . . .
H038 H 1.7771 0.0827 0.5005 0.149 Uiso 1 1 calc R . . . .
C039 C 1.3686(8) 0.9961(9) 0.2952(4) 0.121(4) Uani 1 1 d . . . . .
H039 H 1.3759 1.0352 0.2679 0.145 Uiso 1 1 calc R . . . .
C03A C 1.7359(8) 0.6127(7) 0.1503(3) 0.126(4) Uani 1 1 d . . . . .
H03D H 1.7481 0.5876 0.1185 0.152 Uiso 1 1 calc R . . . .


_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
Pd01 P003 2.3281(18) . ?
Pd01 P004 2.2502(16) . ?
Pd01 N00G 2.120(4) . ?
Pd01 C00Y 2.051(6) . ?
Pd02 P006 2.2461(16) . ?
Pd02 P007 2.3317(18) . ?
Pd02 N00K 2.105(5) . ?
Pd02 C00T 2.045(7) . ?
P003 C00O 1.820(6) . ?
P003 C00W 1.804(6) . ?
P003 C01H 1.835(6) . ?
P004 C00N 1.801(5) . ?
P004 C00P 1.800(6) . ?
P004 C016 1.821(6) . ?
S005 O00B 1.436(4) . ?
S005 O00D 1.445(4) . ?
S005 N00G 1.623(4) . ?
S005 C00S 1.774(7) . ?
P006 C00X 1.802(7) . ?
P006 C01E 1.800(8) . ?
P006 C01S 1.828(6) . ?
P007 C00V 1.779(7) . ?
P007 C011 1.803(7) . ?
P007 C01B 1.832(5) . ?
S008 O00C 1.439(4) . ?
S008 O00F 1.443(4) . ?
S008 N00K 1.614(5) . ?
S008 C00U 1.787(7) . ?
F009 C00Z 1.351(8) . ?
F00A C01V 1.345(8) . ?
F00E C013 1.355(9) . ?
N00G N00I 1.366(6) . ?
F00H C029 1.339(9) . ?
N00I C00L 1.290(6) . ?
N00J N00K 1.382(6) . ?
N00J C010 1.270(7) . ?
C00L H00L 0.9300 . ?
C00L C014 1.453(8) . ?
F00M C02Q 1.343(9) . ?
C00N C01R 1.392(8) . ?
C00N C01Z 1.381(8) . ?
C00O C018 1.357(8) . ?
C00O C02M 1.389(9) . ?
C00P C01I 1.381(8) . ?
C00P C01U 1.381(8) . ?
F00Q C02N 1.343(12) . ?
C00R H00R 0.9300 . ?
C00R C00S 1.371(8) . ?
C00R C01J 1.370(9) . ?
C00S C01M 1.383(8) . ?
C00T C013 1.362(10) . ?
C00T C029 1.359(10) . ?
C00U C01C 1.385(8) . ?
C00U C025 1.370(8) . ?
C00V C01L 1.396(8) . ?
C00V C023 1.401(8) . ?
C00W C01A 1.382(8) . ?
C00W C01D 1.377(9) . ?
C00X C019 1.378(8) . ?
C00X C01K 1.395(7) . ?
C00Y C00Z 1.368(9) . ?
C00Y C01V 1.367(9) . ?
C00Z C02W 1.379(11) . ?
C010 H010 0.9300 . ?
C010 C01Y 1.457(9) . ?
C011 C02E 1.369(9) . ?
C011 C02X 1.367(9) . ?
F012 C02U 1.357(11) . ?
C013 C02A 1.404(11) . ?
C014 C017 1.359(8) . ?
C014 C02P 1.360(8) . ?
F015 C02A 1.371(11) . ?
C016 H01A 0.9700 . ?
C016 H01B 0.9700 . ?
C016 C01H 1.540(8) . ?
C017 H017 0.9300 . ?
C017 C027 1.361(8) . ?
C018 H018 0.9300 . ?
C018 C01Q 1.373(8) . ?
C019 H019 0.9300 . ?
C019 C024 1.389(9) . ?
C01A H01C 0.9300 . ?
C01A C020 1.361(8) . ?
C01B H01H 0.9700 . ?
C01B H01K 0.9700 . ?
C01B C01S 1.514(8) . ?
C01C H01L 0.9300 . ?
C01C C02B 1.372(9) . ?
C01D H01D 0.9300 . ?
C01D C02R 1.354(9) . ?
C01E C026 1.373(9) . ?
C01E C028 1.391(9) . ?
F01F C02W 1.359(10) . ?
C01G H01G 0.9300 . ?
C01G C01Z 1.356(8) . ?
C01G C02F 1.353(10) . ?
C01H H01E 0.9700 . ?
C01H H01F 0.9700 . ?
C01I H01I 0.9300 . ?
C01I C02C 1.372(8) . ?
C01J H01J 0.9300 . ?
C01J C01O 1.388(9) . ?
C01K H01O 0.9300 . ?
C01K C02J 1.360(9) . ?
C01L H01P 0.9300 . ?
C01L C02H 1.384(10) . ?
C01M H01M 0.9300 . ?
C01M C01W 1.371(9) . ?
C01N H01N 0.9300 . ?
C01N C01R 1.398(8) . ?
C01N C02F 1.387(10) . ?
C01O C01W 1.359(10) . ?
C01O C02I 1.502(10) . ?
F01P C02Z 1.346(11) . ?
C01Q H01Q 0.9300 . ?
C01Q C01X 1.372(9) . ?
C01R H01R 0.9300 . ?
C01S H01S 0.9700 . ?
C01S H01T 0.9700 . ?
C01T H01V 0.9300 . ?
C01T C01Y 1.364(8) . ?
C01T C034 1.368(10) . ?
C01U H01U 0.9300 . ?
C01U C02T 1.389(9) . ?
C01V C02Q 1.399(12) . ?
C01W H01W 0.9300 . ?
C01X H01X 0.9300 . ?
C01X C032 1.354(10) . ?
C01Y C02O 1.361(9) . ?
C01Z H01Z 0.9300 . ?
C020 H020 0.9300 . ?
C020 C021 1.393(10) . ?
C021 H021 0.9300 . ?
C021 C02R 1.383(10) . ?
C022 C02B 1.365(9) . ?
C022 C02D 1.372(10) . ?
C022 C033 1.531(10) . ?
C023 H023 0.9300 . ?
C023 C030 1.361(10) . ?
C024 H024 0.9300 . ?
C024 C02G 1.373(9) . ?
C025 H025 0.9300 . ?
C025 C02D 1.407(10) . ?
C026 H026 0.9300 . ?
C026 C039 1.369(11) . ?
C027 H027 0.9300 . ?
C027 C02S 1.369(10) . ?
C028 H028 0.9300 . ?
C028 C02Y 1.377(10) . ?
C029 C02N 1.414(12) . ?
C02A C02Z 1.339(15) . ?
C02B H02E 0.9300 . ?
C02C H02C 0.9300 . ?
C02C C02K 1.360(9) . ?
C02D H02G 0.9300 . ?
C02E H02H 0.9300 . ?
C02E C02V 1.368(10) . ?
C02F H02F 0.9300 . ?
C02G H02I 0.9300 . ?
C02G C02J 1.361(9) . ?
C02H H02J 0.9300 . ?
C02H C02L 1.356(10) . ?
C02I H02A 0.9600 . ?
C02I H02B 0.9600 . ?
C02I H02D 0.9600 . ?
C02J H02L 0.9300 . ?
C02K H02K 0.9300 . ?
C02K C02T 1.357(10) . ?
C02L H02N 0.9300 . ?
C02L C030 1.369(10) . ?
C02M H02M 0.9300 . ?
C02M C032 1.388(9) . ?
C02N C02Z 1.338(15) . ?
C02O H02O 0.9300 . ?
C02O C036 1.385(10) . ?
C02P H02P 0.9300 . ?
C02P C037 1.395(10) . ?
C02Q C02U 1.360(13) . ?
C02R H02R 0.9300 . ?
C02S H02S 0.9300 . ?
C02S C037 1.339(11) . ?
C02T H02T 0.9300 . ?
C02U C02W 1.324(13) . ?
C02V H02V 0.9300 . ?
C02V C035 1.372(11) . ?
C02X H02X 0.9300 . ?
C02X C03A 1.365(10) . ?
C02Y H02Y 0.9300 . ?
C02Y C031 1.375(12) . ?
C030 H030 0.9300 . ?
C031 H031 0.9300 . ?
C031 C039 1.359(13) . ?
C032 H032 0.9300 . ?
C033 H03A 0.9600 . ?
C033 H03B 0.9600 . ?
C033 H03C 0.9600 . ?
C034 H034 0.9300 . ?
C034 C038 1.356(10) . ?
C035 H035 0.9300 . ?
C035 C03A 1.356(10) . ?
C036 H036 0.9300 . ?
C036 C038 1.350(10) . ?
C037 H037 0.9300 . ?
C038 H038 0.9300 . ?
C039 H039 0.9300 . ?
C03A H03D 0.9300 . ?

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
P004 Pd01 P003 84.49(6) . . ?
N00G Pd01 P003 96.85(13) . . ?
N00G Pd01 P004 174.16(12) . . ?
C00Y Pd01 P003 169.9(2) . . ?
C00Y Pd01 P004 90.12(16) . . ?
C00Y Pd01 N00G 89.4(2) . . ?
P006 Pd02 P007 84.56(6) . . ?
N00K Pd02 P006 174.50(15) . . ?
N00K Pd02 P007 96.71(14) . . ?
C00T Pd02 P006 90.74(18) . . ?
C00T Pd02 P007 169.7(2) . . ?
C00T Pd02 N00K 88.8(2) . . ?
C00O P003 Pd01 107.6(2) . . ?
C00O P003 C01H 103.4(3) . . ?
C00W P003 Pd01 124.6(2) . . ?
C00W P003 C00O 106.1(3) . . ?
C00W P003 C01H 105.8(3) . . ?
C01H P003 Pd01 107.4(2) . . ?
C00N P004 Pd01 112.6(2) . . ?
C00N P004 C016 105.7(3) . . ?
C00P P004 Pd01 120.0(2) . . ?
C00P P004 C00N 103.1(3) . . ?
C00P P004 C016 106.3(3) . . ?
C016 P004 Pd01 108.22(18) . . ?
O00B S005 O00D 118.5(2) . . ?
O00B S005 N00G 110.6(3) . . ?
O00B S005 C00S 106.6(3) . . ?
O00D S005 N00G 106.2(3) . . ?
O00D S005 C00S 106.9(3) . . ?
N00G S005 C00S 107.7(2) . . ?
C00X P006 Pd02 112.3(2) . . ?
C00X P006 C01S 104.8(3) . . ?
C01E P006 Pd02 119.95(19) . . ?
C01E P006 C00X 104.6(3) . . ?
C01E P006 C01S 105.3(3) . . ?
C01S P006 Pd02 108.9(2) . . ?
C00V P007 Pd02 125.2(2) . . ?
C00V P007 C011 106.4(3) . . ?
C00V P007 C01B 106.0(3) . . ?
C011 P007 Pd02 107.5(2) . . ?
C011 P007 C01B 102.9(3) . . ?
C01B P007 Pd02 106.8(2) . . ?
O00C S008 O00F 118.4(3) . . ?
O00C S008 N00K 111.3(3) . . ?
O00C S008 C00U 106.5(3) . . ?
O00F S008 N00K 105.6(3) . . ?
O00F S008 C00U 107.1(3) . . ?
N00K S008 C00U 107.4(3) . . ?
S005 N00G Pd01 122.8(3) . . ?
N00I N00G Pd01 124.6(3) . . ?
N00I N00G S005 110.9(4) . . ?
C00L N00I N00G 118.2(5) . . ?
C010 N00J N00K 117.6(5) . . ?
S008 N00K Pd02 123.0(3) . . ?
N00J N00K Pd02 125.5(4) . . ?
N00J N00K S008 110.8(4) . . ?
N00I C00L H00L 120.0 . . ?
N00I C00L C014 120.0(6) . . ?
C014 C00L H00L 120.0 . . ?
C01R C00N P004 121.0(5) . . ?
C01Z C00N P004 120.7(5) . . ?
C01Z C00N C01R 118.2(6) . . ?
C018 C00O P003 120.7(5) . . ?
C018 C00O C02M 118.7(6) . . ?
C02M C00O P003 120.6(6) . . ?
C01I C00P P004 119.2(5) . . ?
C01I C00P C01U 117.7(6) . . ?
C01U C00P P004 122.9(5) . . ?
C00S C00R H00R 119.8 . . ?
C01J C00R H00R 119.8 . . ?
C01J C00R C00S 120.4(7) . . ?
C00R C00S S005 120.8(6) . . ?
C00R C00S C01M 118.8(7) . . ?
C01M C00S S005 120.3(6) . . ?
C013 C00T Pd02 119.7(6) . . ?
C029 C00T Pd02 125.1(7) . . ?
C029 C00T C013 114.8(8) . . ?
C01C C00U S008 120.3(6) . . ?
C025 C00U S008 118.4(6) . . ?
C025 C00U C01C 121.4(7) . . ?
C01L C00V P007 119.6(6) . . ?
C01L C00V C023 117.3(7) . . ?
C023 C00V P007 123.1(6) . . ?
C01A C00W P003 118.7(5) . . ?
C01D C00W P003 122.1(6) . . ?
C01D C00W C01A 119.1(6) . . ?
C019 C00X P006 121.7(5) . . ?
C019 C00X C01K 118.1(7) . . ?
C01K C00X P006 120.2(6) . . ?
C00Z C00Y Pd01 120.2(6) . . ?
C01V C00Y Pd01 124.7(6) . . ?
C01V C00Y C00Z 115.1(7) . . ?
F009 C00Z C00Y 120.2(7) . . ?
F009 C00Z C02W 116.1(9) . . ?
C00Y C00Z C02W 123.7(8) . . ?
N00J C010 H010 118.8 . . ?
N00J C010 C01Y 122.4(6) . . ?
C01Y C010 H010 118.8 . . ?
C02E C011 P007 119.6(6) . . ?
C02X C011 P007 122.9(6) . . ?
C02X C011 C02E 117.4(7) . . ?
F00E C013 C00T 121.7(7) . . ?
F00E C013 C02A 114.2(10) . . ?
C00T C013 C02A 124.0(9) . . ?
C017 C014 C00L 123.2(6) . . ?
C017 C014 C02P 117.6(6) . . ?
C02P C014 C00L 119.2(6) . . ?
P004 C016 H01A 110.1 . . ?
P004 C016 H01B 110.1 . . ?
H01A C016 H01B 108.4 . . ?
C01H C016 P004 108.1(4) . . ?
C01H C016 H01A 110.1 . . ?
C01H C016 H01B 110.1 . . ?
C014 C017 H017 119.0 . . ?
C014 C017 C027 122.0(7) . . ?
C027 C017 H017 119.0 . . ?
C00O C018 H018 119.0 . . ?
C00O C018 C01Q 121.9(7) . . ?
C01Q C018 H018 119.0 . . ?
C00X C019 H019 119.7 . . ?
C00X C019 C024 120.6(7) . . ?
C024 C019 H019 119.7 . . ?
C00W C01A H01C 119.7 . . ?
C020 C01A C00W 120.7(7) . . ?
C020 C01A H01C 119.7 . . ?
P007 C01B H01H 110.1 . . ?
P007 C01B H01K 110.1 . . ?
H01H C01B H01K 108.4 . . ?
C01S C01B P007 108.1(4) . . ?
C01S C01B H01H 110.1 . . ?
C01S C01B H01K 110.1 . . ?
C00U C01C H01L 120.8 . . ?
C02B C01C C00U 118.5(7) . . ?
C02B C01C H01L 120.8 . . ?
C00W C01D H01D 119.5 . . ?
C02R C01D C00W 121.0(8) . . ?
C02R C01D H01D 119.5 . . ?
C026 C01E P006 122.6(7) . . ?
C026 C01E C028 118.3(8) . . ?
C028 C01E P006 118.9(7) . . ?
C01Z C01G H01G 120.0 . . ?
C02F C01G H01G 120.0 . . ?
C02F C01G C01Z 120.0(7) . . ?
P003 C01H H01E 110.3 . . ?
P003 C01H H01F 110.3 . . ?
C016 C01H P003 107.2(4) . . ?
C016 C01H H01E 110.3 . . ?
C016 C01H H01F 110.3 . . ?
H01E C01H H01F 108.5 . . ?
C00P C01I H01I 119.3 . . ?
C02C C01I C00P 121.4(6) . . ?
C02C C01I H01I 119.3 . . ?
C00R C01J H01J 119.1 . . ?
C00R C01J C01O 121.8(7) . . ?
C01O C01J H01J 119.1 . . ?
C00X C01K H01O 119.4 . . ?
C02J C01K C00X 121.2(7) . . ?
C02J C01K H01O 119.4 . . ?
C00V C01L H01P 119.4 . . ?
C02H C01L C00V 121.2(7) . . ?
C02H C01L H01P 119.4 . . ?
C00S C01M H01M 120.4 . . ?
C01W C01M C00S 119.1(7) . . ?
C01W C01M H01M 120.4 . . ?
C01R C01N H01N 120.9 . . ?
C02F C01N H01N 120.9 . . ?
C02F C01N C01R 118.2(7) . . ?
C01J C01O C02I 120.5(9) . . ?
C01W C01O C01J 116.3(8) . . ?
C01W C01O C02I 123.2(9) . . ?
C018 C01Q H01Q 120.2 . . ?
C01X C01Q C018 119.6(7) . . ?
C01X C01Q H01Q 120.2 . . ?
C00N C01R C01N 120.4(6) . . ?
C00N C01R H01R 119.8 . . ?
C01N C01R H01R 119.8 . . ?
P006 C01S H01S 109.9 . . ?
P006 C01S H01T 109.9 . . ?
C01B C01S P006 109.0(4) . . ?
C01B C01S H01S 109.9 . . ?
C01B C01S H01T 109.9 . . ?
H01S C01S H01T 108.3 . . ?
C01Y C01T H01V 119.1 . . ?
C01Y C01T C034 121.9(7) . . ?
C034 C01T H01V 119.1 . . ?
C00P C01U H01U 120.0 . . ?
C00P C01U C02T 119.9(7) . . ?
C02T C01U H01U 120.0 . . ?
F00A C01V C00Y 120.3(8) . . ?
F00A C01V C02Q 117.2(9) . . ?
C00Y C01V C02Q 122.4(9) . . ?
C01M C01W H01W 118.2 . . ?
C01O C01W C01M 123.6(8) . . ?
C01O C01W H01W 118.2 . . ?
C01Q C01X H01X 120.3 . . ?
C032 C01X C01Q 119.3(7) . . ?
C032 C01X H01X 120.3 . . ?
C01T C01Y C010 121.8(6) . . ?
C02O C01Y C010 121.1(7) . . ?
C02O C01Y C01T 117.1(7) . . ?
C00N C01Z H01Z 119.1 . . ?
C01G C01Z C00N 121.7(7) . . ?
C01G C01Z H01Z 119.1 . . ?
C01A C020 H020 120.2 . . ?
C01A C020 C021 119.6(7) . . ?
C021 C020 H020 120.2 . . ?
C020 C021 H021 120.3 . . ?
C02R C021 C020 119.5(7) . . ?
C02R C021 H021 120.3 . . ?
C02B C022 C02D 118.8(8) . . ?
C02B C022 C033 119.9(9) . . ?
C02D C022 C033 121.2(9) . . ?
C00V C023 H023 119.6 . . ?
C030 C023 C00V 120.8(8) . . ?
C030 C023 H023 119.6 . . ?
C019 C024 H024 120.3 . . ?
C02G C024 C019 119.5(7) . . ?
C02G C024 H024 120.3 . . ?
C00U C025 H025 120.9 . . ?
C00U C025 C02D 118.3(7) . . ?
C02D C025 H025 120.9 . . ?
C01E C026 H026 119.5 . . ?
C039 C026 C01E 121.0(9) . . ?
C039 C026 H026 119.5 . . ?
C017 C027 H027 119.9 . . ?
C017 C027 C02S 120.3(8) . . ?
C02S C027 H027 119.9 . . ?
C01E C028 H028 119.7 . . ?
C02Y C028 C01E 120.6(9) . . ?
C02Y C028 H028 119.7 . . ?
F00H C029 C00T 120.8(8) . . ?
F00H C029 C02N 116.8(10) . . ?
C00T C029 C02N 122.4(10) . . ?
F015 C02A C013 119.9(12) . . ?
C02Z C02A C013 118.7(11) . . ?
C02Z C02A F015 121.4(11) . . ?
C01C C02B H02E 118.9 . . ?
C022 C02B C01C 122.2(8) . . ?
C022 C02B H02E 118.9 . . ?
C01I C02C H02C 119.7 . . ?
C02K C02C C01I 120.6(7) . . ?
C02K C02C H02C 119.7 . . ?
C022 C02D C025 120.9(8) . . ?
C022 C02D H02G 119.6 . . ?
C025 C02D H02G 119.6 . . ?
C011 C02E H02H 119.1 . . ?
C02V C02E C011 121.8(8) . . ?
C02V C02E H02H 119.1 . . ?
C01G C02F C01N 121.4(7) . . ?
C01G C02F H02F 119.3 . . ?
C01N C02F H02F 119.3 . . ?
C024 C02G H02I 119.7 . . ?
C02J C02G C024 120.5(8) . . ?
C02J C02G H02I 119.7 . . ?
C01L C02H H02J 120.5 . . ?
C02L C02H C01L 119.0(9) . . ?
C02L C02H H02J 120.5 . . ?
C01O C02I H02A 109.5 . . ?
C01O C02I H02B 109.5 . . ?
C01O C02I H02D 109.5 . . ?
H02A C02I H02B 109.5 . . ?
H02A C02I H02D 109.5 . . ?
H02B C02I H02D 109.5 . . ?
C01K C02J C02G 120.1(7) . . ?
C01K C02J H02L 119.9 . . ?
C02G C02J H02L 119.9 . . ?
C02C C02K H02K 120.5 . . ?
C02T C02K C02C 119.0(8) . . ?
C02T C02K H02K 120.5 . . ?
C02H C02L H02N 119.3 . . ?
C02H C02L C030 121.4(10) . . ?
C030 C02L H02N 119.3 . . ?
C00O C02M H02M 120.5 . . ?
C032 C02M C00O 119.0(7) . . ?
C032 C02M H02M 120.5 . . ?
F00Q C02N C029 119.3(12) . . ?
C02Z C02N F00Q 120.8(12) . . ?
C02Z C02N C029 119.8(12) . . ?
C01Y C02O H02O 119.3 . . ?
C01Y C02O C036 121.4(8) . . ?
C036 C02O H02O 119.3 . . ?
C014 C02P H02P 119.7 . . ?
C014 C02P C037 120.6(8) . . ?
C037 C02P H02P 119.7 . . ?
F00M C02Q C01V 119.3(11) . . ?
F00M C02Q C02U 122.2(12) . . ?
C02U C02Q C01V 118.5(10) . . ?
C01D C02R C021 120.1(9) . . ?
C01D C02R H02R 120.0 . . ?
C021 C02R H02R 120.0 . . ?
C027 C02S H02S 120.6 . . ?
C037 C02S C027 118.7(8) . . ?
C037 C02S H02S 120.6 . . ?
C01U C02T H02T 119.4 . . ?
C02K C02T C01U 121.3(7) . . ?
C02K C02T H02T 119.4 . . ?
F012 C02U C02Q 118.2(13) . . ?
C02W C02U F012 120.6(14) . . ?
C02W C02U C02Q 121.2(11) . . ?
C02E C02V H02V 120.2 . . ?
C02E C02V C035 119.6(8) . . ?
C035 C02V H02V 120.2 . . ?
F01F C02W C00Z 120.3(10) . . ?
C02U C02W C00Z 119.0(10) . . ?
C02U C02W F01F 120.7(11) . . ?
C011 C02X H02X 119.3 . . ?
C03A C02X C011 121.5(8) . . ?
C03A C02X H02X 119.3 . . ?
C028 C02Y H02Y 120.2 . . ?
C031 C02Y C028 119.6(10) . . ?
C031 C02Y H02Y 120.2 . . ?
C02A C02Z F01P 119.2(16) . . ?
C02N C02Z F01P 120.4(15) . . ?
C02N C02Z C02A 120.2(12) . . ?
C023 C030 C02L 120.1(9) . . ?
C023 C030 H030 120.0 . . ?
C02L C030 H030 120.0 . . ?
C02Y C031 H031 119.9 . . ?
C039 C031 C02Y 120.1(11) . . ?
C039 C031 H031 119.9 . . ?
C01X C032 C02M 121.5(8) . . ?
C01X C032 H032 119.3 . . ?
C02M C032 H032 119.3 . . ?
C022 C033 H03A 109.5 . . ?
C022 C033 H03B 109.5 . . ?
C022 C033 H03C 109.5 . . ?
H03A C033 H03B 109.5 . . ?
H03A C033 H03C 109.5 . . ?
H03B C033 H03C 109.5 . . ?
C01T C034 H034 119.9 . . ?
C038 C034 C01T 120.2(8) . . ?
C038 C034 H034 119.9 . . ?
C02V C035 H035 120.4 . . ?
C03A C035 C02V 119.3(9) . . ?
C03A C035 H035 120.4 . . ?
C02O C036 H036 120.0 . . ?
C038 C036 C02O 120.0(9) . . ?
C038 C036 H036 120.0 . . ?
C02P C037 H037 119.6 . . ?
C02S C037 C02P 120.8(8) . . ?
C02S C037 H037 119.6 . . ?
C034 C038 H038 120.3 . . ?
C036 C038 C034 119.3(9) . . ?
C036 C038 H038 120.3 . . ?
C026 C039 H039 119.8 . . ?
C031 C039 C026 120.4(11) . . ?
C031 C039 H039 119.8 . . ?
C02X C03A H03D 119.8 . . ?
C035 C03A C02X 120.4(9) . . ?
C035 C03A H03D 119.8 . . ?

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
Pd01 P003 C00O C018 -2.8(6) . . . . ?
Pd01 P003 C00O C02M 179.7(5) . . . . ?
Pd01 P003 C00W C01A -42.6(5) . . . . ?
Pd01 P003 C00W C01D 133.8(5) . . . . ?
Pd01 P003 C01H C016 39.1(4) . . . . ?
Pd01 P004 C00N C01R 14.7(6) . . . . ?
Pd01 P004 C00N C01Z -169.3(5) . . . . ?
Pd01 P004 C00P C01I -84.3(5) . . . . ?
Pd01 P004 C00P C01U 90.9(6) . . . . ?
Pd01 P004 C016 C01H 45.5(4) . . . . ?
Pd01 N00G N00I C00L 8.6(7) . . . . ?
Pd01 C00Y C00Z F009 -1.3(8) . . . . ?
Pd01 C00Y C00Z C02W -179.1(5) . . . . ?
Pd01 C00Y C01V F00A -0.4(9) . . . . ?
Pd01 C00Y C01V C02Q 177.8(5) . . . . ?
Pd02 P006 C00X C019 11.2(6) . . . . ?
Pd02 P006 C00X C01K -169.9(5) . . . . ?
Pd02 P006 C01E C026 86.9(6) . . . . ?
Pd02 P006 C01E C028 -87.7(5) . . . . ?
Pd02 P006 C01S C01B 41.1(5) . . . . ?
Pd02 P007 C00V C01L -42.2(6) . . . . ?
Pd02 P007 C00V C023 138.1(6) . . . . ?
Pd02 P007 C011 C02E -3.8(6) . . . . ?
Pd02 P007 C011 C02X -179.5(6) . . . . ?
Pd02 P007 C01B C01S 40.8(5) . . . . ?
Pd02 C00T C013 F00E 3.8(9) . . . . ?
Pd02 C00T C013 C02A -174.4(6) . . . . ?
Pd02 C00T C029 F00H -5.7(10) . . . . ?
Pd02 C00T C029 C02N 172.2(6) . . . . ?
P003 C00O C018 C01Q -177.8(5) . . . . ?
P003 C00O C02M C032 177.4(6) . . . . ?
P003 C00W C01A C020 175.7(4) . . . . ?
P003 C00W C01D C02R -176.7(6) . . . . ?
P004 C00N C01R C01N 175.0(5) . . . . ?
P004 C00N C01Z C01G -175.0(5) . . . . ?
P004 C00P C01I C02C 175.2(6) . . . . ?
P004 C00P C01U C02T -175.4(6) . . . . ?
P004 C016 C01H P003 -53.6(4) . . . . ?
S005 N00G N00I C00L 174.1(4) . . . . ?
S005 C00S C01M C01W 178.7(5) . . . . ?
P006 C00X C019 C024 177.4(5) . . . . ?
P006 C00X C01K C02J -178.6(6) . . . . ?
P006 C01E C026 C039 -176.0(6) . . . . ?
P006 C01E C028 C02Y 175.9(6) . . . . ?
P007 C00V C01L C02H 176.3(6) . . . . ?
P007 C00V C023 C030 -178.6(7) . . . . ?
P007 C011 C02E C02V -176.3(7) . . . . ?
P007 C011 C02X C03A 177.7(7) . . . . ?
P007 C01B C01S P006 -52.1(5) . . . . ?
S008 C00U C01C C02B 179.0(5) . . . . ?
S008 C00U C025 C02D -179.3(5) . . . . ?
F009 C00Z C02W F01F 2.0(10) . . . . ?
F009 C00Z C02W C02U -178.0(7) . . . . ?
F00A C01V C02Q F00M 0.2(10) . . . . ?
F00A C01V C02Q C02U -179.2(8) . . . . ?
O00B S005 N00G Pd01 -150.2(3) . . . . ?
O00B S005 N00G N00I 43.9(4) . . . . ?
O00B S005 C00S C00R -60.4(5) . . . . ?
O00B S005 C00S C01M 120.6(5) . . . . ?
O00C S008 N00K Pd02 -146.8(3) . . . . ?
O00C S008 N00K N00J 42.1(5) . . . . ?
O00C S008 C00U C01C -62.8(6) . . . . ?
O00C S008 C00U C025 117.7(5) . . . . ?
O00D S005 N00G Pd01 -20.5(4) . . . . ?
O00D S005 N00G N00I 173.6(4) . . . . ?
O00D S005 C00S C00R 172.0(5) . . . . ?
O00D S005 C00S C01M -7.0(5) . . . . ?
F00E C013 C02A F015 0.4(11) . . . . ?
F00E C013 C02A C02Z -177.6(8) . . . . ?
O00F S008 N00K Pd02 -17.1(4) . . . . ?
O00F S008 N00K N00J 171.8(4) . . . . ?
O00F S008 C00U C01C 169.6(5) . . . . ?
O00F S008 C00U C025 -9.9(6) . . . . ?
N00G S005 C00S C00R 58.3(6) . . . . ?
N00G S005 C00S C01M -120.7(5) . . . . ?
N00G N00I C00L C014 177.2(5) . . . . ?
F00H C029 C02N F00Q -0.3(12) . . . . ?
F00H C029 C02N C02Z -179.1(9) . . . . ?
N00I C00L C014 C017 4.5(9) . . . . ?
N00I C00L C014 C02P -176.3(6) . . . . ?
N00J C010 C01Y C01T 7.7(11) . . . . ?
N00J C010 C01Y C02O -174.2(7) . . . . ?
N00K S008 C00U C01C 56.6(6) . . . . ?
N00K S008 C00U C025 -123.0(5) . . . . ?
N00K N00J C010 C01Y 175.2(6) . . . . ?
C00L C014 C017 C027 179.1(6) . . . . ?
C00L C014 C02P C037 -178.5(7) . . . . ?
F00M C02Q C02U F012 0.3(14) . . . . ?
F00M C02Q C02U C02W 177.6(8) . . . . ?
C00N P004 C00P C01I 41.8(6) . . . . ?
C00N P004 C00P C01U -143.0(6) . . . . ?
C00N P004 C016 C01H -75.3(4) . . . . ?
C00O P003 C00W C01A 83.0(5) . . . . ?
C00O P003 C00W C01D -100.6(6) . . . . ?
C00O P003 C01H C016 -74.5(4) . . . . ?
C00O C018 C01Q C01X 0.1(11) . . . . ?
C00O C02M C032 C01X 0.6(13) . . . . ?
C00P P004 C00N C01R -116.1(6) . . . . ?
C00P P004 C00N C01Z 60.0(6) . . . . ?
C00P P004 C016 C01H 175.6(4) . . . . ?
C00P C01I C02C C02K 1.1(13) . . . . ?
C00P C01U C02T C02K -0.3(13) . . . . ?
F00Q C02N C02Z F01P 3.0(17) . . . . ?
F00Q C02N C02Z C02A 178.0(8) . . . . ?
C00R C00S C01M C01W -0.3(9) . . . . ?
C00R C01J C01O C01W -1.9(11) . . . . ?
C00R C01J C01O C02I 178.6(6) . . . . ?
C00S S005 N00G Pd01 93.7(4) . . . . ?
C00S S005 N00G N00I -72.2(4) . . . . ?
C00S C00R C01J C01O 1.8(10) . . . . ?
C00S C01M C01W C01O 0.2(11) . . . . ?
C00T C013 C02A F015 178.8(7) . . . . ?
C00T C013 C02A C02Z 0.8(13) . . . . ?
C00T C029 C02N F00Q -178.3(7) . . . . ?
C00T C029 C02N C02Z 2.9(14) . . . . ?
C00U S008 N00K Pd02 97.0(4) . . . . ?
C00U S008 N00K N00J -74.1(5) . . . . ?
C00U C01C C02B C022 2.2(11) . . . . ?
C00U C025 C02D C022 -1.5(11) . . . . ?
C00V P007 C011 C02E -140.0(6) . . . . ?
C00V P007 C011 C02X 44.2(7) . . . . ?
C00V P007 C01B C01S 176.2(5) . . . . ?
C00V C01L C02H C02L 2.0(13) . . . . ?
C00V C023 C030 C02L 2.4(15) . . . . ?
C00W P003 C00O C018 -138.2(5) . . . . ?
C00W P003 C00O C02M 44.3(6) . . . . ?
C00W P003 C01H C016 174.1(4) . . . . ?
C00W C01A C020 C021 0.6(9) . . . . ?
C00W C01D C02R C021 1.6(12) . . . . ?
C00X P006 C01E C026 -146.1(6) . . . . ?
C00X P006 C01E C028 39.3(6) . . . . ?
C00X P006 C01S C01B -79.2(5) . . . . ?
C00X C019 C024 C02G 1.6(11) . . . . ?
C00X C01K C02J C02G 0.6(12) . . . . ?
C00Y C00Z C02W F01F 179.9(7) . . . . ?
C00Y C00Z C02W C02U -0.1(12) . . . . ?
C00Y C01V C02Q F00M -178.1(6) . . . . ?
C00Y C01V C02Q C02U 2.6(12) . . . . ?
C00Z C00Y C01V F00A -179.1(6) . . . . ?
C00Z C00Y C01V C02Q -0.9(10) . . . . ?
C010 N00J N00K Pd02 7.4(8) . . . . ?
C010 N00J N00K S008 178.3(5) . . . . ?
C010 C01Y C02O C036 178.2(8) . . . . ?
C011 P007 C00V C01L 84.1(6) . . . . ?
C011 P007 C00V C023 -95.6(7) . . . . ?
C011 P007 C01B C01S -72.3(5) . . . . ?
C011 C02E C02V C035 -0.8(14) . . . . ?
C011 C02X C03A C035 -2.4(15) . . . . ?
F012 C02U C02W C00Z 179.1(7) . . . . ?
F012 C02U C02W F01F -0.8(14) . . . . ?
C013 C00T C029 F00H -178.6(6) . . . . ?
C013 C00T C029 C02N -0.7(11) . . . . ?
C013 C02A C02Z F01P 176.6(7) . . . . ?
C013 C02A C02Z C02N 1.5(16) . . . . ?
C014 C017 C027 C02S -0.7(12) . . . . ?
C014 C02P C037 C02S -0.5(15) . . . . ?
F015 C02A C02Z F01P -1.4(15) . . . . ?
F015 C02A C02Z C02N -176.5(9) . . . . ?
C016 P004 C00N C01R 132.6(5) . . . . ?
C016 P004 C00N C01Z -51.4(6) . . . . ?
C016 P004 C00P C01I 152.8(5) . . . . ?
C016 P004 C00P C01U -32.1(6) . . . . ?
C017 C014 C02P C037 0.8(12) . . . . ?
C017 C027 C02S C037 0.9(14) . . . . ?
C018 C00O C02M C032 -0.1(11) . . . . ?
C018 C01Q C01X C032 0.3(12) . . . . ?
C019 C00X C01K C02J 0.4(10) . . . . ?
C019 C024 C02G C02J -0.5(12) . . . . ?
C01A C00W C01D C02R -0.3(10) . . . . ?
C01A C020 C021 C02R 0.7(11) . . . . ?
C01B P007 C00V C01L -166.9(5) . . . . ?
C01B P007 C00V C023 13.4(7) . . . . ?
C01B P007 C011 C02E 108.7(6) . . . . ?
C01B P007 C011 C02X -67.0(7) . . . . ?
C01C C00U C025 C02D 1.1(10) . . . . ?
C01D C00W C01A C020 -0.8(9) . . . . ?
C01E P006 C00X C019 -120.4(6) . . . . ?
C01E P006 C00X C01K 58.6(6) . . . . ?
C01E P006 C01S C01B 170.8(4) . . . . ?
C01E C026 C039 C031 1.7(13) . . . . ?
C01E C028 C02Y C031 -1.0(13) . . . . ?
C01H P003 C00O C018 110.6(6) . . . . ?
C01H P003 C00O C02M -66.9(6) . . . . ?
C01H P003 C00W C01A -167.5(4) . . . . ?
C01H P003 C00W C01D 8.8(6) . . . . ?
C01I C00P C01U C02T -0.2(10) . . . . ?
C01I C02C C02K C02T -1.6(14) . . . . ?
C01J C00R C00S S005 -179.7(5) . . . . ?
C01J C00R C00S C01M -0.7(9) . . . . ?
C01J C01O C01W C01M 0.9(11) . . . . ?
C01K C00X C019 C024 -1.5(10) . . . . ?
C01L C00V C023 C030 1.7(12) . . . . ?
C01L C02H C02L C030 2.4(14) . . . . ?
C01Q C01X C032 C02M -0.7(14) . . . . ?
C01R C00N C01Z C01G 1.2(10) . . . . ?
C01R C01N C02F C01G -0.4(12) . . . . ?
C01S P006 C00X C019 129.2(6) . . . . ?
C01S P006 C00X C01K -51.9(6) . . . . ?
C01S P006 C01E C026 -36.0(6) . . . . ?
C01S P006 C01E C028 149.4(5) . . . . ?
C01T C01Y C02O C036 -3.5(13) . . . . ?
C01T C034 C038 C036 -1.0(16) . . . . ?
C01U C00P C01I C02C -0.2(10) . . . . ?
C01V C00Y C00Z F009 177.5(6) . . . . ?
C01V C00Y C00Z C02W -0.4(10) . . . . ?
C01V C02Q C02U F012 179.6(6) . . . . ?
C01V C02Q C02U C02W -3.1(14) . . . . ?
C01Y C01T C034 C038 -0.3(15) . . . . ?
C01Y C02O C036 C038 2.4(16) . . . . ?
C01Z C00N C01R C01N -1.2(10) . . . . ?
C01Z C01G C02F C01N 0.4(13) . . . . ?
C020 C021 C02R C01D -1.8(12) . . . . ?
C023 C00V C01L C02H -3.9(11) . . . . ?
C024 C02G C02J C01K -0.5(12) . . . . ?
C025 C00U C01C C02B -1.4(10) . . . . ?
C026 C01E C028 C02Y 1.0(10) . . . . ?
C027 C02S C037 C02P -0.3(15) . . . . ?
C028 C01E C026 C039 -1.4(10) . . . . ?
C028 C02Y C031 C039 1.3(15) . . . . ?
C029 C00T C013 F00E 177.1(6) . . . . ?
C029 C00T C013 C02A -1.1(11) . . . . ?
C029 C02N C02Z F01P -178.2(7) . . . . ?
C029 C02N C02Z C02A -3.2(17) . . . . ?
C02B C022 C02D C025 2.3(11) . . . . ?
C02C C02K C02T C01U 1.2(15) . . . . ?
C02D C022 C02B C01C -2.6(11) . . . . ?
C02E C011 C02X C03A 1.9(13) . . . . ?
C02E C02V C035 C03A 0.4(15) . . . . ?
C02F C01G C01Z C00N -0.8(11) . . . . ?
C02F C01N C01R C00N 0.8(10) . . . . ?
C02H C02L C030 C023 -4.6(15) . . . . ?
C02I C01O C01W C01M -179.6(7) . . . . ?
C02M C00O C018 C01Q -0.2(10) . . . . ?
C02O C036 C038 C034 0.0(16) . . . . ?
C02P C014 C017 C027 -0.2(11) . . . . ?
C02Q C02U C02W C00Z 1.9(14) . . . . ?
C02Q C02U C02W F01F -178.1(8) . . . . ?
C02V C035 C03A C02X 1.1(15) . . . . ?
C02X C011 C02E C02V -0.4(12) . . . . ?
C02Y C031 C039 C026 -1.7(15) . . . . ?
C033 C022 C02B C01C 178.7(7) . . . . ?
C033 C022 C02D C025 -179.0(6) . . . . ?
C034 C01T C01Y C010 -179.2(8) . . . . ?
C034 C01T C01Y C02O 2.5(13) . . . . ?

_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 0.000 0.000 0.500 850.7 153.9 '1 CH2Cl2'

_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 1.116
_oxdiff_exptl_absorpt_empirical_full_min 0.931
