# Electronic Supplementary Material (ESI) for Inorganic Chemistry Frontiers.
# This journal is © the Partner Organisations 2021

####################################################################### 
# 
# 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_sd65
_database_code_depnum_ccdc_archive 'CCDC 2031170'
loop_
_audit_author_name
_audit_author_address
'Nattamai Bhuvanesh'
;Department of Chemistry, Texas A and M University
United States of America
;
_audit_update_record             
;
2020-09-09 deposited with the CCDC.	2021-04-12 downloaded from the CCDC.
;
_audit_creation_date             2018-09-24
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C98 H80 N4 O2 P4 Pd3 Se4, 2(C F3 O3 S)'
_chemical_formula_sum            'C100 H80 F6 N4 O8 P4 Pd3 S2 Se4'
_chemical_formula_weight         2402.72
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 '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                   12.1772(4)
_cell_length_b                   14.4575(5)
_cell_length_c                   16.4829(5)
_cell_angle_alpha                107.299(2)
_cell_angle_beta                 96.961(2)
_cell_angle_gamma                113.037(2)
_cell_volume                     2454.67(15)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9804
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      70.267
_cell_measurement_theta_min      2.917
_shelx_estimated_absorpt_T_max   0.900
_shelx_estimated_absorpt_T_min   0.856
_exptl_absorpt_coefficient_mu    7.668
_exptl_absorpt_correction_T_max  0.3810
_exptl_absorpt_correction_T_min  0.2728
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0899 before and 0.0708 after correction. The Ratio of minimum to maximum transmission is 0.7160. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            brown
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.625
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1192
_exptl_crystal_size_max          0.021
_exptl_crystal_size_mid          0.018
_exptl_crystal_size_min          0.014
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0819
_diffrn_reflns_av_unetI/netI     0.0579
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            43686
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        62.500
_diffrn_reflns_theta_max         62.499
_diffrn_reflns_theta_min         2.916
_diffrn_ambient_temperature      100.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5802
_reflns_number_total             7754
_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       'SAINT V8.38A (Bruker AXS, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker AXS, 2016)'
_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         1.514
_refine_diff_density_min         -0.930
_refine_diff_density_rms         0.172
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         7754
_refine_ls_number_restraints     220
_refine_ls_R_factor_all          0.1039
_refine_ls_R_factor_gt           0.0796
_refine_ls_restrained_S_all      1.133
_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)+(0.0138P)²+40.7366P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1417
_refine_ls_wR_factor_ref         0.1565
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C8S-F7S \\sim C8S-F6S \\sim C8S-F5S
 with sigma of 0.02
 F7S-F6S \\sim F6S-F5S \\sim F5S-F7S
 with sigma of 0.04
 O3S-O2S \\sim O2S-O4S \\sim O3S-O4S
 with sigma of 0.04
 C8S-O3S \\sim C8S-O2S \\sim C8S-O4S
 with sigma of 0.04
 C8T-F6T \\sim C8T-F7T \\sim C8T-F5T
 with sigma of 0.02
 F6T-F7T \\sim F7T-F5T \\sim F5T-F6T
 with sigma of 0.04
 S1T-F6T \\sim S1T-F7T \\sim S1T-F5T
 with sigma of 0.04
 S1T-O4T \\sim S1T-O2T \\sim S1T-O3T
 with sigma of 0.02
 O4T-O2T \\sim O2T-O3T \\sim O4T-O3T
 with sigma of 0.04
 C8T-O4T \\sim C8T-O2T \\sim C8T-O3T
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
F5S \\sim F6S \\sim F7S \\sim C8S: within 2A with sigma of 0.04 and sigma for
terminal atoms of 0.08
S1S \\sim O2S \\sim O3S \\sim O4S \\sim F5S \\sim F6S \\sim F7S \\sim C8S:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
C8T \\sim F6T \\sim F7T \\sim F5T \\sim S1T \\sim O4T \\sim O2T \\sim O3T:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C8S) = Uanis(C8T)
Uanis(F5T) = Uanis(F5S)
Uanis(F6S) = Uanis(F6T)
Uanis(F7S) = Uanis(F7T)
Uanis(O3S) = Uanis(O3T)
Uanis(O2T) = Uanis(O2S)
Uanis(O4T) = Uanis(O4S)
4. Rigid body (RIGU) restrains
 F5S, F6S, F7S, C8S
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 S1S, O2S, O3S, O4S, F5S, F6S, F7S, C8S
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C8T, F6T, F7T, F5T, S1T, O4T, O2T, O3T
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Sof(C8T)=Sof(F6T)=Sof(F7T)=Sof(F5T)=Sof(S1T)=Sof(O4T)=Sof(O2T)=Sof(O3T)=1-
 FVAR(1)
 Sof(S1S)=Sof(O2S)=Sof(O3S)=Sof(O4S)=Sof(F5S)=Sof(F6S)=Sof(F7S)=Sof(C8S)=FVAR(1)
6.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C9(H9), C10(H10), C11(H11), C17(H17), C18(H18),
 C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26), C28(H28),
  C29(H29), C30(H30), C31(H31), C32(H32), C34(H34), C35(H35), C36(H36),
 C37(H37), C38(H38), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44), C46(H46),
  C47(H47), C48(H48), C49(H49)
6.b Idealised Me refined as rotating group:
 C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_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 0.49341(6) 0.39422(5) 0.65350(5) 0.02489(19) Uani 1 1 d . . . . .
Pd2 Pd 0.500000 0.500000 0.500000 0.0254(2) Uani 1 2 d S T P . .
Se1 Se 0.37935(9) 0.31687(8) 0.49265(7) 0.0297(3) Uani 1 1 d . . . . .
Se2 Se 0.45779(9) 0.54796(8) 0.64336(7) 0.0275(2) Uani 1 1 d . . . . .
P1 P 0.5308(2) 0.24210(19) 0.61392(17) 0.0271(5) Uani 1 1 d . . . . .
P2 P 0.5200(2) 0.44206(19) 0.80621(16) 0.0261(5) Uani 1 1 d . . . . .
O1 O 0.3849(5) 0.2076(5) 0.7284(4) 0.0255(14) Uani 1 1 d . . . . .
N1 N 0.0069(9) 0.3139(9) 0.5475(8) 0.059(3) Uani 1 1 d . . . . .
N2 N 0.8114(10) 0.8793(8) 0.8053(7) 0.055(3) Uani 1 1 d . . . . .
C1 C 0.3783(9) 0.1256(8) 0.5813(6) 0.031(2) Uani 1 1 d . . . . .
C2 C 0.3125(10) 0.0448(9) 0.4975(7) 0.039(3) Uani 1 1 d . . . . .
H2 H 0.349683 0.043418 0.449995 0.046 Uiso 1 1 calc R . . . .
C3 C 0.1943(10) -0.0327(8) 0.4837(7) 0.041(3) Uani 1 1 d . . . . .
H3 H 0.150260 -0.087537 0.426648 0.049 Uiso 1 1 calc R . . . .
C4 C 0.1382(10) -0.0318(8) 0.5526(8) 0.044(3) Uani 1 1 d . . . . .
H4 H 0.057222 -0.087177 0.542124 0.053 Uiso 1 1 calc R . . . .
C5 C 0.1986(9) 0.0487(8) 0.6364(7) 0.031(2) Uani 1 1 d . . . . .
C6 C 0.3193(8) 0.1227(7) 0.6471(6) 0.026(2) Uani 1 1 d . . . . .
C7 C 0.1489(9) 0.0567(8) 0.7184(7) 0.035(2) Uani 1 1 d . . . . .
C8 C 0.1941(9) 0.1770(8) 0.7696(7) 0.028(2) Uani 1 1 d . . . . .
C9 C 0.1330(10) 0.2221(9) 0.8195(7) 0.035(2) Uani 1 1 d . . . . .
H9 H 0.052399 0.176567 0.820502 0.042 Uiso 1 1 calc R . . . .
C10 C 0.1858(9) 0.3333(8) 0.8690(7) 0.032(2) Uani 1 1 d . . . . .
H10 H 0.139870 0.362585 0.901518 0.039 Uiso 1 1 calc R . . . .
C11 C 0.3043(8) 0.4009(8) 0.8709(6) 0.027(2) Uani 1 1 d . . . . .
H11 H 0.341491 0.475786 0.907465 0.032 Uiso 1 1 calc R . . . .
C12 C 0.3697(8) 0.3595(7) 0.8191(6) 0.024(2) Uani 1 1 d . . . . .
C13 C 0.3165(8) 0.2490(7) 0.7754(6) 0.023(2) Uani 1 1 d . . . . .
C14 C 0.0080(10) -0.0046(9) 0.6916(7) 0.048(3) Uani 1 1 d . . . . .
H14A H -0.026473 0.025915 0.655664 0.072 Uiso 1 1 calc GR . . . .
H14B H -0.021963 0.002284 0.744588 0.072 Uiso 1 1 calc GR . . . .
H14C H -0.018389 -0.081428 0.657201 0.072 Uiso 1 1 calc GR . . . .
C15 C 0.2032(11) 0.0091(9) 0.7749(8) 0.048(3) Uani 1 1 d . . . . .
H15A H 0.176518 -0.067891 0.740731 0.072 Uiso 1 1 calc GR . . . .
H15B H 0.173686 0.016428 0.828072 0.072 Uiso 1 1 calc GR . . . .
H15C H 0.293877 0.048297 0.791764 0.072 Uiso 1 1 calc GR . . . .
C16 C 0.2285(9) 0.3181(8) 0.5151(6) 0.034(2) Uani 1 1 d . . . . .
C17 C 0.1526(10) 0.3413(9) 0.4628(7) 0.039(3) Uani 1 1 d . . . . .
H17 H 0.174983 0.359445 0.414362 0.046 Uiso 1 1 calc R . . . .
C18 C 0.0460(11) 0.3378(10) 0.4820(9) 0.054(3) Uani 1 1 d . . . . .
H18 H -0.004324 0.353886 0.445201 0.065 Uiso 1 1 calc R . . . .
C19 C 0.0801(11) 0.2922(10) 0.5967(8) 0.052(3) Uani 1 1 d . . . . .
H19 H 0.055001 0.274906 0.644846 0.062 Uiso 1 1 calc R . . . .
C20 C 0.1886(10) 0.2926(10) 0.5838(7) 0.046(3) Uani 1 1 d . . . . .
H20 H 0.236170 0.275548 0.621691 0.055 Uiso 1 1 calc R . . . .
C21 C 0.5949(9) 0.2380(8) 0.5195(7) 0.029(2) Uani 1 1 d . . . . .
C22 C 0.6655(9) 0.3354(8) 0.5112(6) 0.032(2) Uani 1 1 d . . . . .
H22 H 0.671430 0.401378 0.550655 0.038 Uiso 1 1 calc R . . . .
C23 C 0.7260(9) 0.3370(9) 0.4472(7) 0.033(2) Uani 1 1 d . . . . .
H23 H 0.775059 0.404512 0.443361 0.039 Uiso 1 1 calc R . . . .
C24 C 0.7177(10) 0.2421(9) 0.3872(7) 0.038(3) Uani 1 1 d . . . . .
H24 H 0.757540 0.243090 0.341121 0.046 Uiso 1 1 calc R . . . .
C25 C 0.6496(10) 0.1468(9) 0.3973(7) 0.040(3) Uani 1 1 d . . . . .
H25 H 0.643207 0.080917 0.357476 0.047 Uiso 1 1 calc R . . . .
C26 C 0.5908(10) 0.1438(9) 0.4626(7) 0.036(2) Uani 1 1 d . . . . .
H26 H 0.546930 0.076896 0.469009 0.044 Uiso 1 1 calc R . . . .
C27 C 0.6349(9) 0.2145(8) 0.6829(7) 0.032(2) Uani 1 1 d . . . . .
C28 C 0.7610(10) 0.2588(9) 0.6857(7) 0.037(3) Uani 1 1 d . . . . .
H28 H 0.791532 0.302176 0.652473 0.045 Uiso 1 1 calc R . . . .
C29 C 0.8403(10) 0.2388(9) 0.7374(7) 0.042(3) Uani 1 1 d . . . . .
H29 H 0.926098 0.269921 0.740514 0.050 Uiso 1 1 calc R . . . .
C30 C 0.7966(11) 0.1747(10) 0.7841(7) 0.045(3) Uani 1 1 d . . . . .
H30 H 0.852176 0.160303 0.818061 0.054 Uiso 1 1 calc R . . . .
C31 C 0.6743(10) 0.1311(10) 0.7824(9) 0.048(3) Uani 1 1 d . . . . .
H31 H 0.645392 0.088866 0.816760 0.057 Uiso 1 1 calc R . . . .
C32 C 0.5935(10) 0.1488(9) 0.7309(8) 0.043(3) Uani 1 1 d . . . . .
H32 H 0.507819 0.115768 0.727809 0.052 Uiso 1 1 calc R . . . .
C33 C 0.6323(9) 0.4160(8) 0.8658(6) 0.032(2) Uani 1 1 d . . . . .
C34 C 0.6061(10) 0.3629(8) 0.9232(6) 0.033(2) Uani 1 1 d . . . . .
H34 H 0.525100 0.335300 0.931028 0.040 Uiso 1 1 calc R . . . .
C35 C 0.6977(11) 0.3502(8) 0.9689(7) 0.040(3) Uani 1 1 d . . . . .
H35 H 0.678820 0.312281 1.007543 0.049 Uiso 1 1 calc R . . . .
C36 C 0.8141(11) 0.3904(9) 0.9602(7) 0.044(3) Uani 1 1 d . . . . .
H36 H 0.876029 0.380979 0.992782 0.053 Uiso 1 1 calc R . . . .
C37 C 0.8433(9) 0.4446(10) 0.9047(8) 0.047(3) Uani 1 1 d . . . . .
H37 H 0.925473 0.473177 0.899030 0.056 Uiso 1 1 calc R . . . .
C38 C 0.7526(10) 0.4577(9) 0.8567(7) 0.041(3) Uani 1 1 d . . . . .
H38 H 0.772238 0.494958 0.817737 0.049 Uiso 1 1 calc R . . . .
C39 C 0.5533(9) 0.5818(8) 0.8696(6) 0.030(2) Uani 1 1 d . . . . .
C40 C 0.6671(10) 0.6530(8) 0.9314(6) 0.035(2) Uani 1 1 d . . . . .
H40 H 0.727153 0.628612 0.943039 0.042 Uiso 1 1 calc R . . . .
C41 C 0.6921(13) 0.7606(10) 0.9760(8) 0.054(3) Uani 1 1 d . . . . .
H41 H 0.768380 0.808822 1.019877 0.064 Uiso 1 1 calc R . . . .
C42 C 0.6081(14) 0.7975(10) 0.9572(8) 0.058(4) Uani 1 1 d . . . . .
H42 H 0.627536 0.871701 0.986042 0.070 Uiso 1 1 calc R . . . .
C43 C 0.4937(13) 0.7258(10) 0.8954(8) 0.054(3) Uani 1 1 d . . . . .
H43 H 0.434276 0.750690 0.883716 0.065 Uiso 1 1 calc R . . . .
C44 C 0.4666(10) 0.6185(8) 0.8513(6) 0.034(2) Uani 1 1 d . . . . .
H44 H 0.389211 0.570094 0.808620 0.041 Uiso 1 1 calc R . . . .
C45 C 0.6063(9) 0.6805(8) 0.7113(7) 0.033(2) Uani 1 1 d . . . . .
C46 C 0.7209(9) 0.6841(8) 0.7403(6) 0.033(2) Uani 1 1 d . . . . .
H46 H 0.731829 0.620263 0.728517 0.039 Uiso 1 1 calc R . . . .
C47 C 0.8171(10) 0.7861(10) 0.7871(8) 0.048(3) Uani 1 1 d . . . . .
H47 H 0.895383 0.789867 0.808499 0.057 Uiso 1 1 calc R . . . .
C48 C 0.7030(12) 0.8726(9) 0.7749(9) 0.057(4) Uani 1 1 d . . . . .
H48 H 0.696325 0.938194 0.785622 0.068 Uiso 1 1 calc R . . . .
C49 C 0.5986(11) 0.7767(10) 0.7286(8) 0.051(3) Uani 1 1 d . . . . .
H49 H 0.521967 0.776573 0.708668 0.061 Uiso 1 1 calc R . . . .
S1S S 0.0120(9) 0.6374(7) 0.7653(6) 0.066(2) Uani 0.523(8) 1 d . U . A 1
O2S O 0.087(3) 0.734(2) 0.750(2) 0.078(4) Uani 0.523(8) 1 d D U . A 1
O3S O -0.007(3) 0.651(3) 0.851(2) 0.100(5) Uani 0.523(8) 1 d D U . A 1
O4S O -0.1032(18) 0.5557(18) 0.6913(15) 0.105(5) Uani 0.523(8) 1 d D U . A 1
F5S F 0.0429(19) 0.4683(15) 0.7583(14) 0.089(4) Uani 0.523(8) 1 d D U . A 1
F6S F 0.133(3) 0.549(3) 0.6777(18) 0.096(4) Uani 0.523(8) 1 d D U . A 1
F7S F 0.2075(19) 0.6321(17) 0.8227(15) 0.133(5) Uani 0.523(8) 1 d D U . A 1
C8S C 0.104(3) 0.568(2) 0.7553(14) 0.077(3) Uani 0.523(8) 1 d D U . A 1
C8T C 0.0791(18) 0.558(4) 0.741(2) 0.077(3) Uani 0.477(8) 1 d D U . A 2
F6T F 0.161(3) 0.561(3) 0.6947(19) 0.096(4) Uani 0.477(8) 1 d D U . A 2
F7T F -0.033(2) 0.4919(17) 0.6879(16) 0.133(5) Uani 0.477(8) 1 d D U . A 2
F5T F 0.108(2) 0.5148(17) 0.7964(15) 0.089(4) Uani 0.477(8) 1 d D U . A 2
S1T S 0.0920(8) 0.6901(7) 0.7999(5) 0.056(2) Uani 0.477(8) 1 d D U . A 2
O4T O 0.2098(19) 0.7503(19) 0.8475(16) 0.105(5) Uani 0.477(8) 1 d D U . A 2
O2T O 0.056(3) 0.721(3) 0.737(2) 0.078(4) Uani 0.477(8) 1 d D U . A 2
O3T O 0.018(3) 0.678(3) 0.854(2) 0.100(5) Uani 0.477(8) 1 d D U . A 2


_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 Se1 2.5174(12) . ?
Pd1 Se2 2.4728(12) . ?
Pd1 P1 2.339(3) . ?
Pd1 P2 2.347(3) . ?
Pd2 Se1 2.4300(10) . ?
Pd2 Se1 2.4300(10) 2_666 ?
Pd2 Se2 2.4346(10) 2_666 ?
Pd2 Se2 2.4346(10) . ?
Se1 C16 1.923(11) . ?
Se2 C45 1.928(10) . ?
P1 C1 1.829(10) . ?
P1 C21 1.819(10) . ?
P1 C27 1.837(11) . ?
P2 C12 1.832(9) . ?
P2 C33 1.810(10) . ?
P2 C39 1.827(10) . ?
O1 C6 1.391(11) . ?
O1 C13 1.388(11) . ?
N1 C18 1.315(15) . ?
N1 C19 1.321(16) . ?
N2 C47 1.323(16) . ?
N2 C48 1.309(16) . ?
C1 C2 1.398(14) . ?
C1 C6 1.373(14) . ?
C2 H2 0.9500 . ?
C2 C3 1.374(15) . ?
C3 H3 0.9500 . ?
C3 C4 1.393(15) . ?
C4 H4 0.9500 . ?
C4 C5 1.389(14) . ?
C5 C6 1.390(13) . ?
C5 C7 1.537(14) . ?
C7 C8 1.518(14) . ?
C7 C14 1.523(14) . ?
C7 C15 1.538(15) . ?
C8 C9 1.366(14) . ?
C8 C13 1.416(13) . ?
C9 H9 0.9500 . ?
C9 C10 1.395(14) . ?
C10 H10 0.9500 . ?
C10 C11 1.381(13) . ?
C11 H11 0.9500 . ?
C11 C12 1.398(13) . ?
C12 C13 1.372(13) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.390(15) . ?
C16 C20 1.377(15) . ?
C17 H17 0.9500 . ?
C17 C18 1.359(16) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C19 C20 1.362(16) . ?
C20 H20 0.9500 . ?
C21 C22 1.391(13) . ?
C21 C26 1.383(14) . ?
C22 H22 0.9500 . ?
C22 C23 1.359(14) . ?
C23 H23 0.9500 . ?
C23 C24 1.390(14) . ?
C24 H24 0.9500 . ?
C24 C25 1.374(15) . ?
C25 H25 0.9500 . ?
C25 C26 1.366(15) . ?
C26 H26 0.9500 . ?
C27 C28 1.402(14) . ?
C27 C32 1.397(14) . ?
C28 H28 0.9500 . ?
C28 C29 1.381(14) . ?
C29 H29 0.9500 . ?
C29 C30 1.369(16) . ?
C30 H30 0.9500 . ?
C30 C31 1.364(16) . ?
C31 H31 0.9500 . ?
C31 C32 1.370(15) . ?
C32 H32 0.9500 . ?
C33 C34 1.377(14) . ?
C33 C38 1.395(14) . ?
C34 H34 0.9500 . ?
C34 C35 1.374(14) . ?
C35 H35 0.9500 . ?
C35 C36 1.350(16) . ?
C36 H36 0.9500 . ?
C36 C37 1.364(17) . ?
C37 H37 0.9500 . ?
C37 C38 1.388(15) . ?
C38 H38 0.9500 . ?
C39 C40 1.391(14) . ?
C39 C44 1.395(14) . ?
C40 H40 0.9500 . ?
C40 C41 1.396(15) . ?
C41 H41 0.9500 . ?
C41 C42 1.371(18) . ?
C42 H42 0.9500 . ?
C42 C43 1.396(18) . ?
C43 H43 0.9500 . ?
C43 C44 1.383(15) . ?
C44 H44 0.9500 . ?
C45 C46 1.395(14) . ?
C45 C49 1.378(15) . ?
C46 H46 0.9500 . ?
C46 C47 1.376(15) . ?
C47 H47 0.9500 . ?
C48 H48 0.9500 . ?
C48 C49 1.370(16) . ?
C49 H49 0.9500 . ?
S1S O2S 1.46(3) . ?
S1S O3S 1.43(3) . ?
S1S O4S 1.51(2) . ?
S1S C8S 1.77(5) . ?
F5S C8S 1.35(2) . ?
F6S C8S 1.35(2) . ?
F7S C8S 1.35(2) . ?
C8T F6T 1.32(3) . ?
C8T F7T 1.32(2) . ?
C8T F5T 1.33(3) . ?
C8T S1T 1.80(5) . ?
S1T O4T 1.33(2) . ?
S1T O2T 1.34(2) . ?
S1T O3T 1.34(2) . ?

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
Se2 Pd1 Se1 79.75(4) . . ?
P1 Pd1 Se1 83.70(7) . . ?
P1 Pd1 Se2 160.40(7) . . ?
P1 Pd1 P2 102.55(9) . . ?
P2 Pd1 Se1 157.74(7) . . ?
P2 Pd1 Se2 96.72(7) . . ?
Se1 Pd2 Se1 180.0 2_666 . ?
Se1 Pd2 Se2 97.75(3) . 2_666 ?
Se1 Pd2 Se2 82.25(3) . . ?
Se1 Pd2 Se2 82.25(3) 2_666 2_666 ?
Se1 Pd2 Se2 97.75(3) 2_666 . ?
Se2 Pd2 Se2 180.00(5) 2_666 . ?
Pd2 Se1 Pd1 84.18(3) . . ?
C16 Se1 Pd1 94.3(3) . . ?
C16 Se1 Pd2 102.9(3) . . ?
Pd2 Se2 Pd1 85.04(4) . . ?
C45 Se2 Pd1 108.2(3) . . ?
C45 Se2 Pd2 101.2(3) . . ?
C1 P1 Pd1 105.1(3) . . ?
C1 P1 C27 105.6(5) . . ?
C21 P1 Pd1 107.8(3) . . ?
C21 P1 C1 109.9(5) . . ?
C21 P1 C27 101.0(4) . . ?
C27 P1 Pd1 126.9(3) . . ?
C12 P2 Pd1 105.7(3) . . ?
C33 P2 Pd1 117.4(3) . . ?
C33 P2 C12 106.1(5) . . ?
C33 P2 C39 105.7(5) . . ?
C39 P2 Pd1 116.3(3) . . ?
C39 P2 C12 104.3(4) . . ?
C13 O1 C6 116.5(7) . . ?
C18 N1 C19 115.1(11) . . ?
C48 N2 C47 115.9(10) . . ?
C2 C1 P1 128.2(8) . . ?
C6 C1 P1 114.7(7) . . ?
C6 C1 C2 116.9(9) . . ?
C1 C2 H2 119.9 . . ?
C3 C2 C1 120.2(10) . . ?
C3 C2 H2 119.9 . . ?
C2 C3 H3 119.7 . . ?
C2 C3 C4 120.7(10) . . ?
C4 C3 H3 119.7 . . ?
C3 C4 H4 119.4 . . ?
C5 C4 C3 121.2(10) . . ?
C5 C4 H4 119.4 . . ?
C4 C5 C6 115.4(9) . . ?
C4 C5 C7 126.3(9) . . ?
C6 C5 C7 118.1(9) . . ?
C1 C6 O1 115.4(8) . . ?
C1 C6 C5 125.4(9) . . ?
C5 C6 O1 119.0(9) . . ?
C5 C7 C15 109.5(9) . . ?
C8 C7 C5 105.9(8) . . ?
C8 C7 C14 111.4(9) . . ?
C8 C7 C15 109.7(9) . . ?
C14 C7 C5 110.7(9) . . ?
C14 C7 C15 109.6(9) . . ?
C9 C8 C7 126.0(9) . . ?
C9 C8 C13 115.7(9) . . ?
C13 C8 C7 117.9(8) . . ?
C8 C9 H9 119.1 . . ?
C8 C9 C10 121.8(9) . . ?
C10 C9 H9 119.1 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.3(9) . . ?
C11 C10 H10 119.8 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(9) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 P2 124.7(7) . . ?
C13 C12 P2 118.4(7) . . ?
C13 C12 C11 116.9(8) . . ?
O1 C13 C8 118.6(8) . . ?
C12 C13 O1 116.8(8) . . ?
C12 C13 C8 124.4(9) . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C7 C15 H15A 109.5 . . ?
C7 C15 H15B 109.5 . . ?
C7 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 Se1 122.9(8) . . ?
C20 C16 Se1 120.7(8) . . ?
C20 C16 C17 116.4(10) . . ?
C16 C17 H17 120.5 . . ?
C18 C17 C16 119.1(11) . . ?
C18 C17 H17 120.5 . . ?
N1 C18 C17 125.1(12) . . ?
N1 C18 H18 117.4 . . ?
C17 C18 H18 117.4 . . ?
N1 C19 H19 117.4 . . ?
N1 C19 C20 125.1(11) . . ?
C20 C19 H19 117.4 . . ?
C16 C20 H20 120.4 . . ?
C19 C20 C16 119.1(11) . . ?
C19 C20 H20 120.4 . . ?
C22 C21 P1 118.7(8) . . ?
C26 C21 P1 122.4(8) . . ?
C26 C21 C22 118.3(9) . . ?
C21 C22 H22 119.7 . . ?
C23 C22 C21 120.6(10) . . ?
C23 C22 H22 119.7 . . ?
C22 C23 H23 119.3 . . ?
C22 C23 C24 121.5(10) . . ?
C24 C23 H23 119.3 . . ?
C23 C24 H24 121.4 . . ?
C25 C24 C23 117.3(10) . . ?
C25 C24 H24 121.4 . . ?
C24 C25 H25 118.9 . . ?
C26 C25 C24 122.1(10) . . ?
C26 C25 H25 118.9 . . ?
C21 C26 H26 119.9 . . ?
C25 C26 C21 120.1(10) . . ?
C25 C26 H26 119.9 . . ?
C28 C27 P1 118.6(8) . . ?
C32 C27 P1 123.0(8) . . ?
C32 C27 C28 118.4(10) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 C27 119.3(10) . . ?
C29 C28 H28 120.4 . . ?
C28 C29 H29 119.6 . . ?
C30 C29 C28 120.8(11) . . ?
C30 C29 H29 119.6 . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.9(11) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 120.3 . . ?
C30 C31 C32 119.5(11) . . ?
C32 C31 H31 120.3 . . ?
C27 C32 H32 119.4 . . ?
C31 C32 C27 121.2(10) . . ?
C31 C32 H32 119.4 . . ?
C34 C33 P2 123.0(8) . . ?
C34 C33 C38 119.1(10) . . ?
C38 C33 P2 117.8(9) . . ?
C33 C34 H34 120.2 . . ?
C35 C34 C33 119.6(10) . . ?
C35 C34 H34 120.2 . . ?
C34 C35 H35 119.3 . . ?
C36 C35 C34 121.3(11) . . ?
C36 C35 H35 119.3 . . ?
C35 C36 H36 119.8 . . ?
C35 C36 C37 120.4(10) . . ?
C37 C36 H36 119.8 . . ?
C36 C37 H37 120.1 . . ?
C36 C37 C38 119.7(11) . . ?
C38 C37 H37 120.1 . . ?
C33 C38 H38 120.1 . . ?
C37 C38 C33 119.8(11) . . ?
C37 C38 H38 120.1 . . ?
C40 C39 P2 120.4(8) . . ?
C40 C39 C44 120.2(10) . . ?
C44 C39 P2 119.2(8) . . ?
C39 C40 H40 120.4 . . ?
C39 C40 C41 119.2(11) . . ?
C41 C40 H40 120.4 . . ?
C40 C41 H41 119.6 . . ?
C42 C41 C40 120.8(12) . . ?
C42 C41 H41 119.6 . . ?
C41 C42 H42 120.1 . . ?
C41 C42 C43 119.7(12) . . ?
C43 C42 H42 120.1 . . ?
C42 C43 H43 119.9 . . ?
C44 C43 C42 120.3(13) . . ?
C44 C43 H43 119.9 . . ?
C39 C44 H44 120.1 . . ?
C43 C44 C39 119.7(11) . . ?
C43 C44 H44 120.1 . . ?
C46 C45 Se2 123.7(8) . . ?
C49 C45 Se2 117.5(9) . . ?
C49 C45 C46 118.8(10) . . ?
C45 C46 H46 122.2 . . ?
C47 C46 C45 115.7(10) . . ?
C47 C46 H46 122.2 . . ?
N2 C47 C46 126.5(11) . . ?
N2 C47 H47 116.7 . . ?
C46 C47 H47 116.7 . . ?
N2 C48 H48 118.0 . . ?
N2 C48 C49 124.0(12) . . ?
C49 C48 H48 118.0 . . ?
C45 C49 H49 120.5 . . ?
C48 C49 C45 119.1(12) . . ?
C48 C49 H49 120.5 . . ?
O2S S1S O4S 114.8(14) . . ?
O2S S1S C8S 102.3(15) . . ?
O3S S1S O2S 118.0(19) . . ?
O3S S1S O4S 113.3(15) . . ?
O3S S1S C8S 104.8(16) . . ?
O4S S1S C8S 100.8(11) . . ?
F5S C8S S1S 111(2) . . ?
F6S C8S S1S 113(3) . . ?
F6S C8S F5S 105(3) . . ?
F6S C8S F7S 110(3) . . ?
F7S C8S S1S 106(2) . . ?
F7S C8S F5S 112(3) . . ?
F6T C8T F7T 109(3) . . ?
F6T C8T F5T 103(3) . . ?
F6T C8T S1T 112(3) . . ?
F7T C8T F5T 110(3) . . ?
F7T C8T S1T 111(3) . . ?
F5T C8T S1T 112(3) . . ?
O4T S1T C8T 105.5(12) . . ?
O4T S1T O2T 115.7(17) . . ?
O4T S1T O3T 109.5(17) . . ?
O2T S1T C8T 104.7(17) . . ?
O2T S1T O3T 114(2) . . ?
O3T S1T C8T 106.5(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 P1 C1 C2 113.3(10) . . . . ?
Pd1 P1 C1 C6 -62.1(8) . . . . ?
Pd1 P1 C21 C22 30.4(9) . . . . ?
Pd1 P1 C21 C26 -158.8(8) . . . . ?
Pd1 P1 C27 C28 -84.9(9) . . . . ?
Pd1 P1 C27 C32 96.9(9) . . . . ?
Pd1 P2 C12 C11 -125.9(8) . . . . ?
Pd1 P2 C12 C13 54.3(8) . . . . ?
Pd1 P2 C33 C34 -130.3(8) . . . . ?
Pd1 P2 C33 C38 53.6(9) . . . . ?
Pd1 P2 C39 C40 -114.3(8) . . . . ?
Pd1 P2 C39 C44 61.3(9) . . . . ?
Se1 C16 C17 C18 178.4(9) . . . . ?
Se1 C16 C20 C19 -178.7(9) . . . . ?
Se2 C45 C46 C47 179.2(8) . . . . ?
Se2 C45 C49 C48 -178.5(9) . . . . ?
P1 C1 C2 C3 -175.1(9) . . . . ?
P1 C1 C6 O1 -0.8(11) . . . . ?
P1 C1 C6 C5 173.5(8) . . . . ?
P1 C21 C22 C23 172.9(8) . . . . ?
P1 C21 C26 C25 -174.3(8) . . . . ?
P1 C27 C28 C29 180.0(8) . . . . ?
P1 C27 C32 C31 -179.3(9) . . . . ?
P2 C12 C13 O1 3.6(11) . . . . ?
P2 C12 C13 C8 -171.0(7) . . . . ?
P2 C33 C34 C35 -177.2(8) . . . . ?
P2 C33 C38 C37 176.7(8) . . . . ?
P2 C39 C40 C41 177.1(8) . . . . ?
P2 C39 C44 C43 -176.4(8) . . . . ?
N1 C19 C20 C16 0.5(19) . . . . ?
N2 C48 C49 C45 -1(2) . . . . ?
C1 P1 C21 C22 144.4(8) . . . . ?
C1 P1 C21 C26 -44.8(10) . . . . ?
C1 P1 C27 C28 151.8(8) . . . . ?
C1 P1 C27 C32 -26.3(10) . . . . ?
C1 C2 C3 C4 0.2(18) . . . . ?
C2 C1 C6 O1 -176.7(9) . . . . ?
C2 C1 C6 C5 -2.5(15) . . . . ?
C2 C3 C4 C5 1.6(18) . . . . ?
C3 C4 C5 C6 -3.6(16) . . . . ?
C3 C4 C5 C7 -177.8(10) . . . . ?
C4 C5 C6 O1 178.2(9) . . . . ?
C4 C5 C6 C1 4.1(15) . . . . ?
C4 C5 C7 C8 -144.3(11) . . . . ?
C4 C5 C7 C14 -23.4(15) . . . . ?
C4 C5 C7 C15 97.5(12) . . . . ?
C5 C7 C8 C9 147.5(10) . . . . ?
C5 C7 C8 C13 -40.4(12) . . . . ?
C6 O1 C13 C8 34.6(11) . . . . ?
C6 O1 C13 C12 -140.4(8) . . . . ?
C6 C1 C2 C3 0.2(16) . . . . ?
C6 C5 C7 C8 41.6(12) . . . . ?
C6 C5 C7 C14 162.5(9) . . . . ?
C6 C5 C7 C15 -76.6(11) . . . . ?
C7 C5 C6 O1 -7.0(13) . . . . ?
C7 C5 C6 C1 178.9(9) . . . . ?
C7 C8 C9 C10 175.7(10) . . . . ?
C7 C8 C13 O1 5.2(13) . . . . ?
C7 C8 C13 C12 179.7(9) . . . . ?
C8 C9 C10 C11 -2.0(16) . . . . ?
C9 C8 C13 O1 178.1(8) . . . . ?
C9 C8 C13 C12 -7.3(14) . . . . ?
C9 C10 C11 C12 3.8(15) . . . . ?
C10 C11 C12 P2 173.1(7) . . . . ?
C10 C11 C12 C13 -7.0(13) . . . . ?
C11 C12 C13 O1 -176.3(8) . . . . ?
C11 C12 C13 C8 9.1(14) . . . . ?
C12 P2 C33 C34 -12.5(10) . . . . ?
C12 P2 C33 C38 171.5(8) . . . . ?
C12 P2 C39 C40 129.7(8) . . . . ?
C12 P2 C39 C44 -54.6(9) . . . . ?
C13 O1 C6 C1 141.1(8) . . . . ?
C13 O1 C6 C5 -33.6(12) . . . . ?
C13 C8 C9 C10 3.5(15) . . . . ?
C14 C7 C8 C9 27.0(15) . . . . ?
C14 C7 C8 C13 -160.8(9) . . . . ?
C15 C7 C8 C9 -94.4(12) . . . . ?
C15 C7 C8 C13 77.7(11) . . . . ?
C16 C17 C18 N1 0(2) . . . . ?
C17 C16 C20 C19 -0.3(16) . . . . ?
C18 N1 C19 C20 -0.3(19) . . . . ?
C19 N1 C18 C17 0(2) . . . . ?
C20 C16 C17 C18 0.0(16) . . . . ?
C21 P1 C1 C2 -2.4(11) . . . . ?
C21 P1 C1 C6 -177.8(7) . . . . ?
C21 P1 C27 C28 37.4(9) . . . . ?
C21 P1 C27 C32 -140.8(9) . . . . ?
C21 C22 C23 C24 1.2(15) . . . . ?
C22 C21 C26 C25 -3.4(15) . . . . ?
C22 C23 C24 C25 -2.4(15) . . . . ?
C23 C24 C25 C26 0.6(16) . . . . ?
C24 C25 C26 C21 2.3(17) . . . . ?
C26 C21 C22 C23 1.7(15) . . . . ?
C27 P1 C1 C2 -110.6(10) . . . . ?
C27 P1 C1 C6 74.0(8) . . . . ?
C27 P1 C21 C22 -104.4(8) . . . . ?
C27 P1 C21 C26 66.5(9) . . . . ?
C27 C28 C29 C30 1.3(17) . . . . ?
C28 C27 C32 C31 2.5(17) . . . . ?
C28 C29 C30 C31 -1.6(18) . . . . ?
C29 C30 C31 C32 2.3(19) . . . . ?
C30 C31 C32 C27 -2.8(19) . . . . ?
C32 C27 C28 C29 -1.8(16) . . . . ?
C33 P2 C12 C11 108.7(8) . . . . ?
C33 P2 C12 C13 -71.2(8) . . . . ?
C33 P2 C39 C40 18.0(10) . . . . ?
C33 P2 C39 C44 -166.3(8) . . . . ?
C33 C34 C35 C36 1.2(16) . . . . ?
C34 C33 C38 C37 0.5(15) . . . . ?
C34 C35 C36 C37 -0.4(17) . . . . ?
C35 C36 C37 C38 -0.4(18) . . . . ?
C36 C37 C38 C33 0.4(17) . . . . ?
C38 C33 C34 C35 -1.2(15) . . . . ?
C39 P2 C12 C11 -2.7(9) . . . . ?
C39 P2 C12 C13 177.4(7) . . . . ?
C39 P2 C33 C34 97.9(9) . . . . ?
C39 P2 C33 C38 -78.1(9) . . . . ?
C39 C40 C41 C42 -2.5(18) . . . . ?
C40 C39 C44 C43 -0.7(15) . . . . ?
C40 C41 C42 C43 2.8(19) . . . . ?
C41 C42 C43 C44 -2.0(19) . . . . ?
C42 C43 C44 C39 1.0(17) . . . . ?
C44 C39 C40 C41 1.5(16) . . . . ?
C45 C46 C47 N2 -1.3(17) . . . . ?
C46 C45 C49 C48 -1.1(17) . . . . ?
C47 N2 C48 C49 1.5(19) . . . . ?
C48 N2 C47 C46 -0.4(18) . . . . ?
C49 C45 C46 C47 2.0(15) . . . . ?
O2S S1S C8S F5S -173.3(18) . . . . ?
O2S S1S C8S F6S -55(2) . . . . ?
O2S S1S C8S F7S 65.0(19) . . . . ?
O3S S1S C8S F5S 63(2) . . . . ?
O3S S1S C8S F6S -179.1(19) . . . . ?
O3S S1S C8S F7S -58.6(19) . . . . ?
O4S S1S C8S F5S -54.8(18) . . . . ?
O4S S1S C8S F6S 63.1(19) . . . . ?
O4S S1S C8S F7S -176.5(16) . . . . ?
F6T C8T S1T O4T -55(2) . . . . ?
F6T C8T S1T O2T 68(2) . . . . ?
F6T C8T S1T O3T -171(2) . . . . ?
F7T C8T S1T O4T -176.8(19) . . . . ?
F7T C8T S1T O2T -54(2) . . . . ?
F7T C8T S1T O3T 67(2) . . . . ?
F5T C8T S1T O4T 59.8(19) . . . . ?
F5T C8T S1T O2T -178(2) . . . . ?
F5T C8T S1T O3T -57(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 0.177 0.000 0.000 287.4 71.5 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_sd70
_database_code_depnum_ccdc_archive 'CCDC 2031171'
loop_
_audit_author_name
_audit_author_address
'Nattamai Bhuvanesh'
;Department of Chemistry, Texas A and M University
United States of America
;
_audit_update_record             
;
2020-09-09 deposited with the CCDC.	2021-04-12 downloaded from the CCDC.
;
_audit_creation_date             2019-02-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C62 H56 N2 P4 Pd2 Se2, 2(C F3 O3 S)'
_chemical_formula_sum            'C64 H56 F6 N2 O6 P4 Pd2 S2 Se2'
_chemical_formula_weight         1621.82
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Se Se -0.0929 2.2259 '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                   16.6522(5)
_cell_length_b                   10.2800(3)
_cell_length_c                   17.9838(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.5510(10)
_cell_angle_gamma                90
_cell_volume                     3051.85(15)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7745
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      27.523
_cell_measurement_theta_min      2.334
_shelx_estimated_absorpt_T_max   0.861
_shelx_estimated_absorpt_T_min   0.575
_exptl_absorpt_coefficient_mu    2.029
_exptl_absorpt_correction_T_max  0.4305
_exptl_absorpt_correction_T_min  0.3378
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1005 before and 0.0503 after correction. The Ratio of minimum to maximum transmission is 0.7847. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.765
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1616
_exptl_crystal_size_max          0.307
_exptl_crystal_size_mid          0.081
_exptl_crystal_size_min          0.076
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0476
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            22708
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.534
_diffrn_reflns_theta_min         2.334
_diffrn_ambient_temperature      110.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5416
_reflns_number_total             6966
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.519
_refine_diff_density_min         -0.453
_refine_diff_density_rms         0.104
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         6966
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0327
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0237P)²+0.6071P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0638
_refine_ls_wR_factor_ref         0.0697
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C18(H18A,H18B), C19(H19A,H19B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C21(H21), C22(H22), C23(H23),
  C24(H24), C25(H25), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31)
;
_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 0.50681(2) 0.34927(2) 0.31253(2) 0.01144(6) Uani 1 1 d . . . . .
Se1 Se 0.50473(2) 0.41048(3) 0.68752(2) 0.01681(8) Uani 1 1 d . . . . .
P1 P 0.50452(5) 0.12986(6) 0.29669(4) 0.01267(16) Uani 1 1 d . . . . .
P2 P 0.53933(4) 0.35092(7) 0.19489(4) 0.01171(16) Uani 1 1 d . . . . .
N1 N 0.49502(14) 0.33022(19) 0.42806(13) 0.0122(5) Uani 1 1 d . . . . .
C1 C 0.56182(18) 0.2992(3) 0.47678(16) 0.0146(6) Uani 1 1 d . . . . .
H1 H 0.607863 0.264601 0.457611 0.018 Uiso 1 1 calc R . . . .
C2 C 0.56476(18) 0.3164(2) 0.55297(16) 0.0147(6) Uani 1 1 d . . . . .
H2 H 0.612150 0.292538 0.585429 0.018 Uiso 1 1 calc R . . . .
C3 C 0.49848(18) 0.3686(2) 0.58290(16) 0.0151(6) Uani 1 1 d . . . . .
C4 C 0.42875(18) 0.3924(3) 0.53311(17) 0.0161(6) Uani 1 1 d . . . . .
H4 H 0.380617 0.421285 0.551030 0.019 Uiso 1 1 calc R . . . .
C5 C 0.43044(18) 0.3734(2) 0.45714(17) 0.0146(6) Uani 1 1 d . . . . .
H5 H 0.382749 0.392159 0.423791 0.018 Uiso 1 1 calc R . . . .
C6 C 0.57932(18) 0.0536(3) 0.36473(16) 0.0140(6) Uani 1 1 d . . . . .
C7 C 0.66016(18) 0.0911(3) 0.36505(17) 0.0172(6) Uani 1 1 d . . . . .
H7 H 0.675132 0.140585 0.324421 0.021 Uiso 1 1 calc R . . . .
C8 C 0.71826(19) 0.0573(3) 0.42353(17) 0.0199(7) Uani 1 1 d . . . . .
H8 H 0.772980 0.083308 0.423428 0.024 Uiso 1 1 calc R . . . .
C9 C 0.6960(2) -0.0154(3) 0.48265(17) 0.0217(7) Uani 1 1 d . . . . .
H9 H 0.735708 -0.037382 0.523614 0.026 Uiso 1 1 calc R . . . .
C10 C 0.61712(19) -0.0559(3) 0.48268(17) 0.0206(7) Uani 1 1 d . . . . .
H10 H 0.602966 -0.107521 0.522811 0.025 Uiso 1 1 calc R . . . .
C11 C 0.55814(19) -0.0211(3) 0.42372(17) 0.0172(6) Uani 1 1 d . . . . .
H11 H 0.503627 -0.048330 0.423788 0.021 Uiso 1 1 calc R . . . .
C12 C 0.40587(18) 0.0593(3) 0.30294(16) 0.0152(6) Uani 1 1 d . . . . .
C13 C 0.34001(18) 0.1391(3) 0.31212(17) 0.0187(7) Uani 1 1 d . . . . .
H13 H 0.347519 0.230494 0.316712 0.022 Uiso 1 1 calc R . . . .
C14 C 0.26380(19) 0.0863(3) 0.31461(18) 0.0242(7) Uani 1 1 d . . . . .
H14 H 0.219247 0.141185 0.320726 0.029 Uiso 1 1 calc R . . . .
C15 C 0.2530(2) -0.0469(3) 0.30813(18) 0.0276(8) Uani 1 1 d . . . . .
H15 H 0.200922 -0.083332 0.310005 0.033 Uiso 1 1 calc R . . . .
C16 C 0.3176(2) -0.1273(3) 0.29896(18) 0.0239(7) Uani 1 1 d . . . . .
H16 H 0.309619 -0.218654 0.294667 0.029 Uiso 1 1 calc R . . . .
C17 C 0.39373(19) -0.0751(3) 0.29601(16) 0.0183(7) Uani 1 1 d . . . . .
H17 H 0.437820 -0.130608 0.289273 0.022 Uiso 1 1 calc R . . . .
C18 C 0.52929(18) 0.0888(3) 0.20298(16) 0.0156(6) Uani 1 1 d . . . . .
H18A H 0.588489 0.076539 0.204838 0.019 Uiso 1 1 calc R . . . .
H18B H 0.502072 0.006674 0.185374 0.019 Uiso 1 1 calc R . . . .
C19 C 0.50072(18) 0.1996(3) 0.14910(16) 0.0158(6) Uani 1 1 d . . . . .
H19A H 0.440825 0.201471 0.139314 0.019 Uiso 1 1 calc R . . . .
H19B H 0.522277 0.188159 0.100769 0.019 Uiso 1 1 calc R . . . .
C20 C 0.64892(17) 0.3384(3) 0.20368(16) 0.0136(6) Uani 1 1 d . . . . .
C21 C 0.68731(18) 0.2648(3) 0.15270(17) 0.0167(6) Uani 1 1 d . . . . .
H21 H 0.655994 0.226137 0.110458 0.020 Uiso 1 1 calc R . . . .
C22 C 0.77012(19) 0.2483(3) 0.16370(18) 0.0232(7) Uani 1 1 d . . . . .
H22 H 0.795662 0.197390 0.129470 0.028 Uiso 1 1 calc R . . . .
C23 C 0.81631(19) 0.3060(3) 0.22478(18) 0.0213(7) Uani 1 1 d . . . . .
H23 H 0.873472 0.295286 0.231955 0.026 Uiso 1 1 calc R . . . .
C24 C 0.77960(18) 0.3786(3) 0.27482(18) 0.0198(7) Uani 1 1 d . . . . .
H24 H 0.811559 0.417602 0.316568 0.024 Uiso 1 1 calc R . . . .
C25 C 0.69648(18) 0.3954(3) 0.26498(17) 0.0174(6) Uani 1 1 d . . . . .
H25 H 0.671633 0.445788 0.299923 0.021 Uiso 1 1 calc R . . . .
C26 C 0.50914(17) 0.4863(3) 0.13354(16) 0.0139(6) Uani 1 1 d . . . . .
C27 C 0.43858(18) 0.4844(3) 0.08296(17) 0.0181(7) Uani 1 1 d . . . . .
H27 H 0.406243 0.408084 0.077007 0.022 Uiso 1 1 calc R . . . .
C28 C 0.41556(19) 0.5953(3) 0.04099(17) 0.0214(7) Uani 1 1 d . . . . .
H28 H 0.367539 0.594173 0.006044 0.026 Uiso 1 1 calc R . . . .
C29 C 0.46195(19) 0.7070(3) 0.04977(17) 0.0209(7) Uani 1 1 d . . . . .
H29 H 0.444804 0.782682 0.021823 0.025 Uiso 1 1 calc R . . . .
C30 C 0.53304(19) 0.7094(3) 0.09884(17) 0.0192(7) Uani 1 1 d . . . . .
H30 H 0.565494 0.785726 0.103765 0.023 Uiso 1 1 calc R . . . .
C31 C 0.55684(18) 0.5987(3) 0.14120(16) 0.0167(6) Uani 1 1 d . . . . .
H31 H 0.605535 0.599766 0.175266 0.020 Uiso 1 1 calc R . . . .
S1T S 0.31094(5) 0.07119(7) -0.00745(5) 0.02191(18) Uani 1 1 d . . . . .
O2T O 0.23129(13) 0.0690(2) -0.05004(12) 0.0288(6) Uani 1 1 d . . . . .
O3T O 0.37295(14) 0.0044(2) -0.04180(13) 0.0303(6) Uani 1 1 d . . . . .
O4T O 0.33487(14) 0.1940(2) 0.02667(13) 0.0343(6) Uani 1 1 d . . . . .
C5T C 0.2990(2) -0.0319(3) 0.07301(19) 0.0242(7) Uani 1 1 d . . . . .
F6T F 0.36903(11) -0.04706(18) 0.11804(11) 0.0337(5) Uani 1 1 d . . . . .
F7T F 0.24538(12) 0.0181(2) 0.11474(11) 0.0385(5) Uani 1 1 d . . . . .
F8T F 0.27221(12) -0.15108(17) 0.05197(11) 0.0352(5) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pd1 Se1 2.4773(3) 3_666 ?
Pd1 P1 2.2731(7) . ?
Pd1 P2 2.2518(8) . ?
Pd1 N1 2.121(2) . ?
Se1 C3 1.919(3) . ?
P1 C6 1.806(3) . ?
P1 C12 1.813(3) . ?
P1 C18 1.836(3) . ?
P2 C19 1.836(3) . ?
P2 C20 1.815(3) . ?
P2 C26 1.806(3) . ?
N1 C1 1.360(4) . ?
N1 C5 1.332(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.376(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.397(4) . ?
C3 C4 1.391(4) . ?
C4 H4 0.9500 . ?
C4 C5 1.384(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.400(4) . ?
C6 C11 1.392(4) . ?
C7 H7 0.9500 . ?
C7 C8 1.377(4) . ?
C8 H8 0.9500 . ?
C8 C9 1.389(4) . ?
C9 H9 0.9500 . ?
C9 C10 1.379(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.394(4) . ?
C11 H11 0.9500 . ?
C12 C13 1.397(4) . ?
C12 C17 1.399(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.383(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.383(4) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(4) . ?
C17 H17 0.9500 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.531(4) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C21 1.406(4) . ?
C20 C25 1.399(4) . ?
C21 H21 0.9500 . ?
C21 C22 1.378(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.389(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.373(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.388(4) . ?
C26 C31 1.398(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.393(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.381(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.381(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.398(4) . ?
C31 H31 0.9500 . ?
S1T O2T 1.442(2) . ?
S1T O3T 1.445(2) . ?
S1T O4T 1.437(2) . ?
S1T C5T 1.826(3) . ?
C5T F6T 1.339(4) . ?
C5T F7T 1.342(4) . ?
C5T F8T 1.341(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P1 Pd1 Se1 171.57(2) . 3_666 ?
P2 Pd1 Se1 91.17(2) . 3_666 ?
P2 Pd1 P1 83.80(3) . . ?
N1 Pd1 Se1 94.31(6) . 3_666 ?
N1 Pd1 P1 91.66(6) . . ?
N1 Pd1 P2 170.21(7) . . ?
C3 Se1 Pd1 103.23(8) . 3_666 ?
C6 P1 Pd1 110.31(9) . . ?
C6 P1 C12 109.52(13) . . ?
C6 P1 C18 107.68(13) . . ?
C12 P1 Pd1 112.95(10) . . ?
C12 P1 C18 106.23(13) . . ?
C18 P1 Pd1 109.95(9) . . ?
C19 P2 Pd1 107.56(10) . . ?
C20 P2 Pd1 106.31(9) . . ?
C20 P2 C19 105.53(13) . . ?
C26 P2 Pd1 119.85(10) . . ?
C26 P2 C19 109.02(13) . . ?
C26 P2 C20 107.68(13) . . ?
C1 N1 Pd1 118.64(19) . . ?
C5 N1 Pd1 122.49(19) . . ?
C5 N1 C1 117.3(2) . . ?
N1 C1 H1 119.0 . . ?
N1 C1 C2 122.0(3) . . ?
C2 C1 H1 119.0 . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.4(3) . . ?
C3 C2 H2 119.8 . . ?
C2 C3 Se1 121.3(2) . . ?
C4 C3 Se1 121.6(2) . . ?
C4 C3 C2 117.0(3) . . ?
C3 C4 H4 120.4 . . ?
C5 C4 C3 119.1(3) . . ?
C5 C4 H4 120.4 . . ?
N1 C5 C4 123.8(3) . . ?
N1 C5 H5 118.1 . . ?
C4 C5 H5 118.1 . . ?
C7 C6 P1 117.4(2) . . ?
C11 C6 P1 122.3(2) . . ?
C11 C6 C7 119.3(3) . . ?
C6 C7 H7 119.6 . . ?
C8 C7 C6 120.8(3) . . ?
C8 C7 H7 119.6 . . ?
C7 C8 H8 120.3 . . ?
C7 C8 C9 119.3(3) . . ?
C9 C8 H8 120.3 . . ?
C8 C9 H9 119.6 . . ?
C10 C9 C8 120.9(3) . . ?
C10 C9 H9 119.6 . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.9(3) . . ?
C11 C10 H10 120.1 . . ?
C6 C11 C10 119.8(3) . . ?
C6 C11 H11 120.1 . . ?
C10 C11 H11 120.1 . . ?
C13 C12 P1 120.3(2) . . ?
C13 C12 C17 119.0(3) . . ?
C17 C12 P1 120.7(2) . . ?
C12 C13 H13 119.7 . . ?
C14 C13 C12 120.7(3) . . ?
C14 C13 H13 119.7 . . ?
C13 C14 H14 120.2 . . ?
C15 C14 C13 119.6(3) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 119.7 . . ?
C16 C15 C14 120.5(3) . . ?
C16 C15 H15 119.7 . . ?
C15 C16 H16 119.9 . . ?
C15 C16 C17 120.2(3) . . ?
C17 C16 H16 119.9 . . ?
C12 C17 H17 119.9 . . ?
C16 C17 C12 120.1(3) . . ?
C16 C17 H17 119.9 . . ?
P1 C18 H18A 109.9 . . ?
P1 C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
C19 C18 P1 108.73(19) . . ?
C19 C18 H18A 109.9 . . ?
C19 C18 H18B 109.9 . . ?
P2 C19 H19A 110.4 . . ?
P2 C19 H19B 110.4 . . ?
C18 C19 P2 106.58(19) . . ?
C18 C19 H19A 110.4 . . ?
C18 C19 H19B 110.4 . . ?
H19A C19 H19B 108.6 . . ?
C21 C20 P2 121.3(2) . . ?
C25 C20 P2 119.8(2) . . ?
C25 C20 C21 118.7(3) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 C20 120.3(3) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 120.0 . . ?
C21 C22 C23 120.1(3) . . ?
C23 C22 H22 120.0 . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.2(3) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 119.7 . . ?
C23 C24 C25 120.6(3) . . ?
C25 C24 H24 119.7 . . ?
C20 C25 H25 119.9 . . ?
C24 C25 C20 120.1(3) . . ?
C24 C25 H25 119.9 . . ?
C27 C26 P2 122.2(2) . . ?
C27 C26 C31 119.8(3) . . ?
C31 C26 P2 117.9(2) . . ?
C26 C27 H27 120.2 . . ?
C26 C27 C28 119.5(3) . . ?
C28 C27 H27 120.2 . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.5(3) . . ?
C29 C28 H28 119.7 . . ?
C28 C29 H29 119.7 . . ?
C28 C29 C30 120.6(3) . . ?
C30 C29 H29 119.7 . . ?
C29 C30 H30 120.3 . . ?
C29 C30 C31 119.4(3) . . ?
C31 C30 H30 120.3 . . ?
C26 C31 H31 119.9 . . ?
C30 C31 C26 120.2(3) . . ?
C30 C31 H31 119.9 . . ?
O2T S1T O3T 115.12(14) . . ?
O2T S1T C5T 102.90(14) . . ?
O3T S1T C5T 102.80(14) . . ?
O4T S1T O2T 115.14(14) . . ?
O4T S1T O3T 115.24(14) . . ?
O4T S1T C5T 103.00(15) . . ?
F6T C5T S1T 111.7(2) . . ?
F6T C5T F7T 107.3(3) . . ?
F6T C5T F8T 107.2(3) . . ?
F7T C5T S1T 111.7(2) . . ?
F8T C5T S1T 111.9(2) . . ?
F8T C5T F7T 106.7(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 P1 C6 C7 -58.6(2) . . . . ?
Pd1 P1 C6 C11 109.8(2) . . . . ?
Pd1 P1 C12 C13 3.5(3) . . . . ?
Pd1 P1 C12 C17 -178.7(2) . . . . ?
Pd1 P1 C18 C19 -30.1(2) . . . . ?
Pd1 P2 C19 C18 -49.5(2) . . . . ?
Pd1 P2 C20 C21 142.3(2) . . . . ?
Pd1 P2 C20 C25 -33.3(2) . . . . ?
Pd1 P2 C26 C27 -94.9(2) . . . . ?
Pd1 P2 C26 C31 81.3(2) . . . . ?
Pd1 N1 C1 C2 163.5(2) . . . . ?
Pd1 N1 C5 C4 -163.3(2) . . . . ?
Se1 C3 C4 C5 173.13(19) . . . . ?
P1 C6 C7 C8 167.4(2) . . . . ?
P1 C6 C11 C10 -167.2(2) . . . . ?
P1 C12 C13 C14 178.0(2) . . . . ?
P1 C12 C17 C16 -178.3(2) . . . . ?
P1 C18 C19 P2 49.4(2) . . . . ?
P2 C20 C21 C22 -175.0(2) . . . . ?
P2 C20 C25 C24 175.5(2) . . . . ?
P2 C26 C27 C28 175.4(2) . . . . ?
P2 C26 C31 C30 -175.5(2) . . . . ?
N1 C1 C2 C3 -0.9(4) . . . . ?
C1 N1 C5 C4 2.4(4) . . . . ?
C1 C2 C3 Se1 -173.5(2) . . . . ?
C1 C2 C3 C4 4.7(4) . . . . ?
C2 C3 C4 C5 -5.0(4) . . . . ?
C3 C4 C5 N1 1.6(4) . . . . ?
C5 N1 C1 C2 -2.7(4) . . . . ?
C6 P1 C12 C13 126.9(2) . . . . ?
C6 P1 C12 C17 -55.4(3) . . . . ?
C6 P1 C18 C19 -150.29(19) . . . . ?
C6 C7 C8 C9 0.2(4) . . . . ?
C7 C6 C11 C10 0.9(4) . . . . ?
C7 C8 C9 C10 1.3(4) . . . . ?
C8 C9 C10 C11 -1.7(4) . . . . ?
C9 C10 C11 C6 0.5(4) . . . . ?
C11 C6 C7 C8 -1.3(4) . . . . ?
C12 P1 C6 C7 176.5(2) . . . . ?
C12 P1 C6 C11 -15.1(3) . . . . ?
C12 P1 C18 C19 92.4(2) . . . . ?
C12 C13 C14 C15 0.2(5) . . . . ?
C13 C12 C17 C16 -0.6(4) . . . . ?
C13 C14 C15 C16 -0.2(5) . . . . ?
C14 C15 C16 C17 -0.1(5) . . . . ?
C15 C16 C17 C12 0.5(5) . . . . ?
C17 C12 C13 C14 0.2(4) . . . . ?
C18 P1 C6 C7 61.4(2) . . . . ?
C18 P1 C6 C11 -130.2(2) . . . . ?
C18 P1 C12 C13 -117.1(2) . . . . ?
C18 P1 C12 C17 60.7(3) . . . . ?
C19 P2 C20 C21 28.2(3) . . . . ?
C19 P2 C20 C25 -147.4(2) . . . . ?
C19 P2 C26 C27 29.6(3) . . . . ?
C19 P2 C26 C31 -154.2(2) . . . . ?
C20 P2 C19 C18 63.7(2) . . . . ?
C20 P2 C26 C27 143.6(2) . . . . ?
C20 P2 C26 C31 -40.2(3) . . . . ?
C20 C21 C22 C23 -0.9(4) . . . . ?
C21 C20 C25 C24 -0.2(4) . . . . ?
C21 C22 C23 C24 0.7(4) . . . . ?
C22 C23 C24 C25 -0.2(4) . . . . ?
C23 C24 C25 C20 0.0(4) . . . . ?
C25 C20 C21 C22 0.7(4) . . . . ?
C26 P2 C19 C18 179.10(18) . . . . ?
C26 P2 C20 C21 -88.1(2) . . . . ?
C26 P2 C20 C25 96.3(2) . . . . ?
C26 C27 C28 C29 -0.5(5) . . . . ?
C27 C26 C31 C30 0.9(4) . . . . ?
C27 C28 C29 C30 1.7(5) . . . . ?
C28 C29 C30 C31 -1.6(5) . . . . ?
C29 C30 C31 C26 0.3(4) . . . . ?
C31 C26 C27 C28 -0.8(4) . . . . ?
O2T S1T C5T F6T 176.9(2) . . . . ?
O2T S1T C5T F7T -62.9(2) . . . . ?
O2T S1T C5T F8T 56.7(3) . . . . ?
O3T S1T C5T F6T 57.0(2) . . . . ?
O3T S1T C5T F7T 177.2(2) . . . . ?
O3T S1T C5T F8T -63.2(3) . . . . ?
O4T S1T C5T F6T -63.1(2) . . . . ?
O4T S1T C5T F7T 57.1(2) . . . . ?
O4T S1T C5T F8T 176.7(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_sd72
_database_code_depnum_ccdc_archive 'CCDC 2031174'
loop_
_audit_author_name
_audit_author_address
'Nattamai Bhuvanesh'
;Department of Chemistry, Texas A and M University
United States of America
;
_audit_update_record             
;
2020-09-09 deposited with the CCDC.	2021-04-12 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_THETM01_sd72                
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.575
RESPONSE: There was significant disorder in the structure and no
significant reflections were observed above 120 degrees to which
the final refinement was restrained.
;
_vrf_PLAT214_sd72                
;
PROBLEM: Atom S1V       (Anion/Solvent) ADP max/min Ratio        5.8 prolat
RESPONSE: The crystal used was very air sensitive and also had 
significant disorder along with a solvent which could not be
modeled successfully and was MASKed using OlEX2. Several 
restraints were used to keep the bond distances, angles,
and thermal ellipsoids meaningful. In spite, atoms S1V showed
abnormal ellipsoid. No effort like ISOR were used to make them
better.
;
# end Validation Reply Form








_audit_creation_date             2019-06-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C44 H36 N O P2 Pd S, 1.47(C1 F3 O3 S1), C3 H6 O'
_chemical_formula_sum            'C48.47 H42 F4.41 N O6.41 P2 Pd S2.47'
_chemical_formula_weight         1072.35
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 '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      trigonal
_space_group_IT_number           147
_space_group_name_H-M_alt        'P -3'
_space_group_name_Hall           '-P 3'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'

_cell_length_a                   23.6600(11)
_cell_length_b                   23.6600(11)
_cell_length_c                   15.0947(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     7317.9(8)
_cell_formula_units_Z            6
_cell_measurement_reflns_used    9215
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      69.864
_cell_measurement_theta_min      3.637
_shelx_estimated_absorpt_T_max   0.912
_shelx_estimated_absorpt_T_min   0.617
_exptl_absorpt_coefficient_mu    5.242
_exptl_absorpt_correction_T_max  0.3779
_exptl_absorpt_correction_T_min  0.2001
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1272 before and 0.0839 after correction. The Ratio of minimum to maximum transmission is 0.5295. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.460
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             3278
_exptl_crystal_size_max          0.102
_exptl_crystal_size_mid          0.029
_exptl_crystal_size_min          0.018
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_unetI/netI     0.0348
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            43366
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        59.974
_diffrn_reflns_theta_max         59.974
_diffrn_reflns_theta_min         2.156
_diffrn_ambient_temperature      110.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6359
_reflns_number_total             7145
_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       'SAINT V8.38A (Bruker AXS, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker AXS, 2016)'
_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         2.750
_refine_diff_density_min         -1.044
_refine_diff_density_rms         0.161
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.135
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     636
_refine_ls_number_reflns         7145
_refine_ls_number_restraints     143
_refine_ls_R_factor_all          0.1110
_refine_ls_R_factor_gt           0.0981
_refine_ls_restrained_S_all      1.133
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0521P)²+134.4968P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2288
_refine_ls_wR_factor_ref         0.2357
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O2V-F6V
 2.98 with sigma of 0.01
 O2V-F7V
 3.73 with sigma of 0.01
 O2V-F8V
 2.95 with sigma of 0.01
 S1V-O2V = S1V-O3V = S1V-O4V
 1.44 with sigma of 0.01
 O3V-F6V
 2.92 with sigma of 0.01
 O3V-F7V
 2.95 with sigma of 0.01
 O3V-F8V
 3.72 with sigma of 0.01
 S1V-C5V
 1.82 with sigma of 0.01
 O4V-F6V
 3.73 with sigma of 0.01
 C5V-F6V \\sim C5V-F7V \\sim C5V-F8V
 with sigma of 0.02
 F6V-F7V \\sim F7V-F8V \\sim F8V-F6V
 with sigma of 0.02
 O2V-O3V \\sim O3V-O4V \\sim O2V-O4V
 with sigma of 0.02
 C5V-O2V \\sim C5V-O3V \\sim C5V-O4V
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
S5S \\sim F8S \\sim O6S \\sim C7S: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01
S1V \\sim O2V \\sim O3V \\sim O4V \\sim C5V \\sim F6V \\sim F7V \\sim F8V:
within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(O2V) = Uanis(O3V) = Uanis(O4V)
Uanis(F6V) = Uanis(F8V) = Uanis(F7V)
4. Rigid body (RIGU) restrains
 S5S, F8S, O6S, C7S
 with sigma for 1-2 distances of 0.005 and sigma for 1-3 distances of 0.005
 S1V, O2V, O3V, O4V, C5V, F6V, F7V, F8V
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Sof(S5S)=Sof(C7S)=0.33333*FVAR(2)
 Sof(F8S)=Sof(O6S)=FVAR(1)
 Sof(S1V)=Sof(O2V)=Sof(O3V)=Sof(O4V)=Sof(C5V)=Sof(F6V)=Sof(F7V)=Sof(F8V)=
 0.33333*FVAR(3)
 Sof(S1T)=Sof(F6T)=Sof(F7T)=Sof(F8T)=Sof(O2T)=Sof(O3T)=Sof(O4T)=Sof(C5T)=FVAR(3)
6.a Me refined with riding coordinates:
 C0AA(H0AA,H0AB,H0AC), C4S(H4SA,H4SB,H4SC)
6.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C20(H20), C21(H21),
  C28(H28), C29(H29), C30(H30), C34(H34), C35(H35), C36(H36), C37(H37),
 C38(H38), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44)
6.c Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C)
;
_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 0.00807(4) 0.30096(4) 0.74580(5) 0.0325(3) Uani 1 1 d . . . . .
S1 S 0.09772(14) 0.28984(15) 0.74460(19) 0.0438(7) Uani 1 1 d . . . . .
P1 P 0.00701(13) 0.30970(14) 0.89561(17) 0.0353(6) Uani 1 1 d . . . . .
P2 P -0.00196(12) 0.30111(12) 0.59580(16) 0.0289(6) Uani 1 1 d . . . . .
O1 O -0.0763(3) 0.3105(3) 0.7497(4) 0.0296(14) Uani 1 1 d . . . . .
N1 N 0.2757(5) 0.4910(6) 0.7256(9) 0.071(3) Uani 1 1 d . . . . .
C1 C 0.2806(6) 0.4393(8) 0.7360(10) 0.068(4) Uani 1 1 d . . . . .
H1 H 0.323009 0.444297 0.739222 0.082 Uiso 1 1 calc R . . . .
C2 C 0.2264(6) 0.3761(7) 0.7429(8) 0.057(3) Uani 1 1 d . . . . .
H2 H 0.231925 0.339284 0.750258 0.068 Uiso 1 1 calc R . . . .
C3 C 0.1644(5) 0.3689(6) 0.7387(8) 0.048(3) Uani 1 1 d . . . . .
C4 C 0.1591(6) 0.4238(6) 0.7290(9) 0.054(3) Uani 1 1 d . . . . .
H4 H 0.117328 0.420188 0.727526 0.065 Uiso 1 1 calc R . . . .
C5 C 0.2152(7) 0.4846(7) 0.7213(10) 0.064(4) Uani 1 1 d . . . . .
H5 H 0.211208 0.522243 0.712921 0.077 Uiso 1 1 calc R . . . .
C1AA C 0.0821(5) 0.3691(6) 0.9451(7) 0.044(3) Uani 1 1 d . . . . .
C7 C 0.0996(7) 0.4350(6) 0.9434(8) 0.055(3) Uani 1 1 d . . . . .
H7 H 0.068801 0.447897 0.927687 0.066 Uiso 1 1 calc R . . . .
C8 C 0.1654(6) 0.4823(6) 0.9661(9) 0.060(3) Uani 1 1 d . . . . .
H8 H 0.178768 0.527420 0.965246 0.072 Uiso 1 1 calc R . . . .
C9 C 0.2093(6) 0.4629(6) 0.9890(9) 0.057(3) Uani 1 1 d . . . . .
H9 H 0.253217 0.494689 1.001776 0.068 Uiso 1 1 calc R . . . .
C10 C 0.1898(6) 0.3974(6) 0.9937(8) 0.053(3) Uani 1 1 d . . . . .
H10 H 0.219698 0.384268 1.013283 0.064 Uiso 1 1 calc R . . . .
C11 C 0.1272(5) 0.3508(6) 0.9701(7) 0.041(3) Uani 1 1 d . . . . .
H11 H 0.114825 0.305969 0.970949 0.049 Uiso 1 1 calc R . . . .
C12 C -0.0218(5) 0.2354(6) 0.9569(7) 0.039(2) Uani 1 1 d . . . . .
C13 C -0.0257(6) 0.2338(7) 1.0488(8) 0.052(3) Uani 1 1 d . . . . .
H13 H -0.014487 0.272749 1.080296 0.062 Uiso 1 1 calc R . . . .
C14 C -0.0451(6) 0.1778(7) 1.0941(9) 0.058(3) Uani 1 1 d . . . . .
H14 H -0.047238 0.177545 1.156969 0.069 Uiso 1 1 calc R . . . .
C15 C -0.0619(6) 0.1202(7) 1.0479(10) 0.065(4) Uani 1 1 d . . . . .
H15 H -0.075092 0.080986 1.080020 0.079 Uiso 1 1 calc R . . . .
C16 C -0.0597(6) 0.1192(6) 0.9553(10) 0.060(3) Uani 1 1 d . . . . .
H16 H -0.072208 0.079703 0.924386 0.072 Uiso 1 1 calc R . . . .
C17 C -0.0388(6) 0.1776(6) 0.9095(8) 0.049(3) Uani 1 1 d . . . . .
H17 H -0.035963 0.178471 0.846706 0.059 Uiso 1 1 calc R . . . .
C18 C -0.0512(5) 0.3368(6) 0.9034(7) 0.040(3) Uani 1 1 d . . . . .
C19 C -0.0606(6) 0.3643(7) 0.9801(8) 0.055(3) Uani 1 1 d . . . . .
H19 H -0.035072 0.368962 1.031080 0.067 Uiso 1 1 calc R . . . .
C20 C -0.1058(7) 0.3848(7) 0.9842(8) 0.062(4) Uani 1 1 d . . . . .
H20 H -0.110666 0.404124 1.036726 0.074 Uiso 1 1 calc R . . . .
C21 C -0.1439(6) 0.3769(7) 0.9103(8) 0.054(3) Uani 1 1 d . . . . .
H21 H -0.175982 0.389768 0.913647 0.065 Uiso 1 1 calc R . . . .
C22 C -0.1369(5) 0.3509(5) 0.8326(7) 0.035(2) Uani 1 1 d . . . . .
C23 C -0.0882(5) 0.3337(5) 0.8293(7) 0.037(2) Uani 1 1 d . . . . .
C24 C -0.1805(5) 0.3382(5) 0.7532(7) 0.035(2) Uani 1 1 d . . . . .
C25 C -0.2373(5) 0.2656(6) 0.7629(8) 0.051(3) Uani 1 1 d . . . . .
H25A H -0.265182 0.253092 0.710227 0.076 Uiso 1 1 calc GR . . . .
H25B H -0.263350 0.261678 0.815533 0.076 Uiso 1 1 calc GR . . . .
H25C H -0.218836 0.236887 0.769157 0.076 Uiso 1 1 calc GR . . . .
C26 C -0.2123(6) 0.3798(6) 0.7522(8) 0.050(3) Uani 1 1 d . . . . .
H26A H -0.238945 0.371108 0.805573 0.075 Uiso 1 1 calc GR . . . .
H26B H -0.240056 0.369303 0.699583 0.075 Uiso 1 1 calc GR . . . .
H26C H -0.178500 0.425983 0.750669 0.075 Uiso 1 1 calc GR . . . .
C27 C -0.1454(4) 0.3413(4) 0.6691(6) 0.026(2) Uani 1 1 d . . . . .
C28 C -0.1615(5) 0.3560(5) 0.5871(7) 0.037(2) Uani 1 1 d . . . . .
H28 H -0.195100 0.366819 0.584645 0.044 Uiso 1 1 calc R . . . .
C29 C -0.1313(5) 0.3557(5) 0.5094(7) 0.040(3) Uani 1 1 d . . . . .
H29 H -0.143167 0.367122 0.454968 0.048 Uiso 1 1 calc R . . . .
C30 C -0.0840(5) 0.3386(5) 0.5120(7) 0.037(2) Uani 1 1 d . . . . .
H30 H -0.063848 0.336892 0.458381 0.045 Uiso 1 1 calc R . . . .
C31 C -0.0646(5) 0.3238(5) 0.5919(7) 0.033(2) Uani 1 1 d . . . . .
C32 C -0.0962(5) 0.3256(5) 0.6678(6) 0.030(2) Uani 1 1 d . . . . .
C33 C -0.0305(5) 0.2253(5) 0.5381(7) 0.035(2) Uani 1 1 d . . . . .
C34 C -0.0509(5) 0.1685(5) 0.5894(8) 0.044(3) Uani 1 1 d . . . . .
H34 H -0.050042 0.170472 0.652265 0.053 Uiso 1 1 calc R . . . .
C35 C -0.0723(6) 0.1098(5) 0.5456(11) 0.057(4) Uani 1 1 d . . . . .
H35 H -0.086951 0.070986 0.579221 0.069 Uiso 1 1 calc R . . . .
C36 C -0.0729(5) 0.1064(6) 0.4551(10) 0.056(3) Uani 1 1 d . . . . .
H36 H -0.087811 0.065568 0.426667 0.067 Uiso 1 1 calc R . . . .
C37 C -0.0520(5) 0.1623(6) 0.4049(9) 0.054(3) Uani 1 1 d . . . . .
H37 H -0.051529 0.159918 0.342070 0.064 Uiso 1 1 calc R . . . .
C38 C -0.0317(5) 0.2217(6) 0.4462(7) 0.042(3) Uani 1 1 d . . . . .
H38 H -0.018553 0.259845 0.411769 0.051 Uiso 1 1 calc R . . . .
C39 C 0.0673(5) 0.3620(5) 0.5366(7) 0.034(2) Uani 1 1 d . . . . .
C40 C 0.1144(5) 0.3476(5) 0.5069(7) 0.037(2) Uani 1 1 d . . . . .
H40 H 0.106883 0.304278 0.511249 0.044 Uiso 1 1 calc R . . . .
C41 C 0.1719(5) 0.3961(6) 0.4710(8) 0.050(3) Uani 1 1 d . . . . .
H41 H 0.203740 0.386074 0.449964 0.060 Uiso 1 1 calc R . . . .
C42 C 0.1833(5) 0.4590(6) 0.4657(9) 0.055(3) Uani 1 1 d . . . . .
H42 H 0.223287 0.492049 0.441361 0.066 Uiso 1 1 calc R . . . .
C43 C 0.1378(5) 0.4750(5) 0.4951(8) 0.046(3) Uani 1 1 d . . . . .
H43 H 0.146406 0.518666 0.491771 0.056 Uiso 1 1 calc R . . . .
C44 C 0.0798(5) 0.4264(5) 0.5292(8) 0.043(3) Uani 1 1 d . . . . .
H44 H 0.047721 0.436691 0.548178 0.052 Uiso 1 1 calc R . . . .
S1V S -0.3330(12) 0.3297(11) 0.9826(6) 0.054(3) Uani 0.304(5) 1 d D U . A -1
O2V O -0.2748(14) 0.3914(13) 0.9680(14) 0.078(5) Uani 0.304(5) 1 d D U . A -1
O3V O -0.3237(14) 0.2774(14) 0.9493(16) 0.078(5) Uani 0.304(5) 1 d D U . A -1
O4V O -0.3894(15) 0.3269(16) 0.9420(15) 0.078(5) Uani 0.304(5) 1 d D U . A -1
C5V C -0.3473(10) 0.3177(9) 1.1013(10) 0.068(6) Uani 0.304(5) 1 d D U . A -1
F6V F -0.2973(12) 0.3162(11) 1.1355(13) 0.084(5) Uani 0.304(5) 1 d D U . A -1
F7V F -0.4015(11) 0.2606(10) 1.1101(14) 0.084(5) Uani 0.304(5) 1 d D U . A -1
F8V F -0.3552(12) 0.3656(11) 1.1291(15) 0.084(5) Uani 0.304(5) 1 d D U . A -1
S1T S -0.05659(15) 0.48265(16) 1.2576(2) 0.0446(10) Uani 0.895(8) 1 d . . . . .
F6T F 0.0619(4) 0.5094(4) 1.2926(6) 0.064(2) Uani 0.895(8) 1 d . . . . .
F7T F -0.0118(4) 0.4125(3) 1.3303(5) 0.056(2) Uani 0.895(8) 1 d . . . . .
F8T F 0.0052(4) 0.4952(4) 1.4068(5) 0.065(2) Uani 0.895(8) 1 d . . . . .
O2T O -0.1167(5) 0.4410(6) 1.3043(8) 0.074(3) Uani 0.895(8) 1 d . . . . .
O3T O -0.0340(4) 0.5507(5) 1.2598(5) 0.048(2) Uani 0.895(8) 1 d . . . . .
O4T O -0.0495(6) 0.4589(6) 1.1739(7) 0.081(4) Uani 0.895(8) 1 d . . . . .
C5T C 0.0025(7) 0.4748(6) 1.3259(8) 0.045(3) Uani 0.895(8) 1 d . . . . .
S5S S -0.333333 0.333333 1.3652(5) 0.059(2) Uani 0.814(14) 3 d S TU P . .
F8S F -0.2870(4) 0.3902(4) 1.5204(7) 0.068(3) Uani 0.814(14) 1 d . U . . .
O6S O -0.2670(6) 0.3557(6) 1.3491(9) 0.073(3) Uani 0.814(14) 1 d . U . . .
C7S C -0.333333 0.333333 1.4986(15) 0.025(3) Uani 0.814(14) 3 d S TU P . .
O1S O 0.2950(5) 0.2871(5) 0.7468(6) 0.064(2) Uani 1 1 d . . . . .
C0AA C 0.3977(7) 0.3088(7) 0.8005(10) 0.069(4) Uani 1 1 d . . . . .
H0AA H 0.419100 0.283072 0.811302 0.103 Uiso 1 1 calc R . . . .
H0AB H 0.423133 0.343223 0.757387 0.103 Uiso 1 1 calc R . . . .
H0AC H 0.394837 0.328499 0.856200 0.103 Uiso 1 1 calc R . . . .
C2S C 0.3308(7) 0.2654(7) 0.7651(9) 0.057(3) Uani 1 1 d . . . . .
C4S C 0.3086(8) 0.1954(7) 0.7548(10) 0.071(4) Uani 1 1 d . . . . .
H4SA H 0.343653 0.187181 0.772584 0.107 Uiso 1 1 calc R . . . .
H4SB H 0.270233 0.169820 0.792272 0.107 Uiso 1 1 calc R . . . .
H4SC H 0.297103 0.182728 0.692727 0.107 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 S1 2.264(3) . ?
Pd1 P1 2.272(3) . ?
Pd1 P2 2.277(3) . ?
Pd1 O1 2.118(6) . ?
S1 C3 1.746(13) . ?
P1 C1AA 1.787(11) . ?
P1 C12 1.792(11) . ?
P1 C18 1.790(10) . ?
P2 C31 1.813(10) . ?
P2 C33 1.795(9) . ?
P2 C39 1.787(10) . ?
O1 C23 1.406(12) . ?
O1 C32 1.431(11) . ?
N1 C1 1.297(19) . ?
N1 C5 1.364(17) . ?
C1 H1 0.9500 . ?
C1 C2 1.404(19) . ?
C2 H2 0.9500 . ?
C2 C3 1.391(16) . ?
C3 C4 1.372(17) . ?
C4 H4 0.9500 . ?
C4 C5 1.391(18) . ?
C5 H5 0.9500 . ?
C1AA C7 1.399(16) . ?
C1AA C11 1.388(15) . ?
C7 H7 0.9500 . ?
C7 C8 1.433(18) . ?
C8 H8 0.9500 . ?
C8 C9 1.373(17) . ?
C9 H9 0.9500 . ?
C9 C10 1.381(17) . ?
C10 H10 0.9500 . ?
C10 C11 1.379(16) . ?
C11 H11 0.9500 . ?
C12 C13 1.388(16) . ?
C12 C17 1.413(16) . ?
C13 H13 0.9500 . ?
C13 C14 1.351(18) . ?
C14 H14 0.9500 . ?
C14 C15 1.40(2) . ?
C15 H15 0.9500 . ?
C15 C16 1.40(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.396(17) . ?
C17 H17 0.9500 . ?
C18 C19 1.400(15) . ?
C18 C23 1.400(15) . ?
C19 H19 0.9500 . ?
C19 C20 1.378(17) . ?
C20 H20 0.9500 . ?
C20 C21 1.387(17) . ?
C21 H21 0.9500 . ?
C21 C22 1.372(16) . ?
C22 C23 1.403(14) . ?
C22 C24 1.510(14) . ?
C24 C25 1.571(14) . ?
C24 C26 1.507(15) . ?
C24 C27 1.499(14) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C28 1.390(14) . ?
C27 C32 1.387(13) . ?
C28 H28 0.9500 . ?
C28 C29 1.375(15) . ?
C29 H29 0.9500 . ?
C29 C30 1.369(15) . ?
C30 H30 0.9500 . ?
C30 C31 1.395(14) . ?
C31 C32 1.381(14) . ?
C33 C34 1.409(15) . ?
C33 C38 1.390(15) . ?
C34 H34 0.9500 . ?
C34 C35 1.385(17) . ?
C35 H35 0.9500 . ?
C35 C36 1.368(19) . ?
C36 H36 0.9500 . ?
C36 C37 1.382(19) . ?
C37 H37 0.9500 . ?
C37 C38 1.385(16) . ?
C38 H38 0.9500 . ?
C39 C40 1.393(14) . ?
C39 C44 1.405(14) . ?
C40 H40 0.9500 . ?
C40 C41 1.379(15) . ?
C41 H41 0.9500 . ?
C41 C42 1.375(17) . ?
C42 H42 0.9500 . ?
C42 C43 1.381(16) . ?
C43 H43 0.9500 . ?
C43 C44 1.375(15) . ?
C44 H44 0.9500 . ?
S1V O2V 1.438(10) . ?
S1V O3V 1.451(10) . ?
S1V O4V 1.441(10) . ?
S1V C5V 1.819(10) . ?
C5V F6V 1.306(14) . ?
C5V F7V 1.326(15) . ?
C5V F8V 1.307(15) . ?
S1T O2T 1.445(10) . ?
S1T O3T 1.420(10) . ?
S1T O4T 1.428(11) . ?
S1T C5T 1.820(14) . ?
F6T C5T 1.322(15) . ?
F7T C5T 1.337(14) . ?
F8T C5T 1.303(14) . ?
S5S O6S 1.405(12) 2_565 ?
S5S O6S 1.405(12) . ?
S5S O6S 1.405(12) 3_455 ?
S5S C7S 2.01(2) . ?
F8S C7S 1.282(10) . ?
O1S C2S 1.220(15) . ?
C0AA H0AA 0.9800 . ?
C0AA H0AB 0.9800 . ?
C0AA H0AC 0.9800 . ?
C0AA C2S 1.49(2) . ?
C2S C4S 1.474(18) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?

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
S1 Pd1 P1 94.14(10) . . ?
S1 Pd1 P2 95.54(10) . . ?
P1 Pd1 P2 169.66(10) . . ?
O1 Pd1 S1 178.8(2) . . ?
O1 Pd1 P1 84.76(18) . . ?
O1 Pd1 P2 85.60(18) . . ?
C3 S1 Pd1 105.9(4) . . ?
C1AA P1 Pd1 115.8(4) . . ?
C1AA P1 C12 107.2(5) . . ?
C1AA P1 C18 109.4(5) . . ?
C12 P1 Pd1 116.2(4) . . ?
C18 P1 Pd1 98.3(3) . . ?
C18 P1 C12 109.5(5) . . ?
C31 P2 Pd1 97.7(3) . . ?
C33 P2 Pd1 117.9(4) . . ?
C33 P2 C31 109.0(5) . . ?
C39 P2 Pd1 116.4(3) . . ?
C39 P2 C31 107.5(5) . . ?
C39 P2 C33 107.3(5) . . ?
C23 O1 Pd1 116.6(6) . . ?
C23 O1 C32 119.0(7) . . ?
C32 O1 Pd1 116.6(5) . . ?
C1 N1 C5 119.0(12) . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.3(12) . . ?
C2 C1 H1 118.4 . . ?
C1 C2 H2 120.9 . . ?
C3 C2 C1 118.2(13) . . ?
C3 C2 H2 120.9 . . ?
C2 C3 S1 117.5(10) . . ?
C4 C3 S1 123.9(9) . . ?
C4 C3 C2 118.6(12) . . ?
C3 C4 H4 120.1 . . ?
C3 C4 C5 119.8(11) . . ?
C5 C4 H4 120.1 . . ?
N1 C5 C4 121.1(13) . . ?
N1 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
C7 C1AA P1 119.5(9) . . ?
C11 C1AA P1 119.1(9) . . ?
C11 C1AA C7 120.5(11) . . ?
C1AA C7 H7 121.1 . . ?
C1AA C7 C8 117.8(11) . . ?
C8 C7 H7 121.1 . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.5(12) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 119.8 . . ?
C8 C9 C10 120.3(12) . . ?
C10 C9 H9 119.8 . . ?
C9 C10 H10 119.8 . . ?
C11 C10 C9 120.3(11) . . ?
C11 C10 H10 119.8 . . ?
C1AA C11 H11 119.7 . . ?
C10 C11 C1AA 120.5(11) . . ?
C10 C11 H11 119.7 . . ?
C13 C12 P1 122.0(9) . . ?
C13 C12 C17 119.7(11) . . ?
C17 C12 P1 118.2(8) . . ?
C12 C13 H13 119.4 . . ?
C14 C13 C12 121.2(13) . . ?
C14 C13 H13 119.4 . . ?
C13 C14 H14 120.2 . . ?
C13 C14 C15 119.6(13) . . ?
C15 C14 H14 120.2 . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.2(12) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 H16 120.8 . . ?
C17 C16 C15 118.4(13) . . ?
C17 C16 H16 120.8 . . ?
C12 C17 H17 120.1 . . ?
C16 C17 C12 119.7(12) . . ?
C16 C17 H17 120.1 . . ?
C19 C18 P1 123.4(8) . . ?
C19 C18 C23 116.4(10) . . ?
C23 C18 P1 120.0(8) . . ?
C18 C19 H19 118.9 . . ?
C20 C19 C18 122.2(11) . . ?
C20 C19 H19 118.9 . . ?
C19 C20 H20 120.6 . . ?
C19 C20 C21 118.8(11) . . ?
C21 C20 H20 120.6 . . ?
C20 C21 H21 118.9 . . ?
C22 C21 C20 122.2(11) . . ?
C22 C21 H21 118.9 . . ?
C21 C22 C23 117.5(10) . . ?
C21 C22 C24 122.9(10) . . ?
C23 C22 C24 119.6(9) . . ?
C18 C23 O1 117.5(9) . . ?
C18 C23 C22 122.6(9) . . ?
C22 C23 O1 119.8(9) . . ?
C22 C24 C25 105.6(9) . . ?
C26 C24 C22 113.1(9) . . ?
C26 C24 C25 106.3(9) . . ?
C27 C24 C22 110.8(8) . . ?
C27 C24 C25 106.4(8) . . ?
C27 C24 C26 113.9(9) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C24 123.5(9) . . ?
C32 C27 C24 121.2(8) . . ?
C32 C27 C28 115.2(9) . . ?
C27 C28 H28 118.3 . . ?
C29 C28 C27 123.4(10) . . ?
C29 C28 H28 118.3 . . ?
C28 C29 H29 120.6 . . ?
C30 C29 C28 118.8(10) . . ?
C30 C29 H29 120.6 . . ?
C29 C30 H30 119.4 . . ?
C29 C30 C31 121.2(10) . . ?
C31 C30 H30 119.4 . . ?
C30 C31 P2 121.5(8) . . ?
C32 C31 P2 121.1(8) . . ?
C32 C31 C30 117.4(9) . . ?
C27 C32 O1 118.7(8) . . ?
C31 C32 O1 117.3(8) . . ?
C31 C32 C27 124.0(9) . . ?
C34 C33 P2 117.7(8) . . ?
C38 C33 P2 122.1(8) . . ?
C38 C33 C34 120.2(10) . . ?
C33 C34 H34 120.9 . . ?
C35 C34 C33 118.2(12) . . ?
C35 C34 H34 120.9 . . ?
C34 C35 H35 119.3 . . ?
C36 C35 C34 121.5(12) . . ?
C36 C35 H35 119.3 . . ?
C35 C36 H36 119.9 . . ?
C35 C36 C37 120.2(11) . . ?
C37 C36 H36 119.9 . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 119.9(12) . . ?
C38 C37 H37 120.0 . . ?
C33 C38 H38 120.1 . . ?
C37 C38 C33 119.9(11) . . ?
C37 C38 H38 120.1 . . ?
C40 C39 P2 119.2(8) . . ?
C40 C39 C44 118.6(9) . . ?
C44 C39 P2 121.7(8) . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.0(10) . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 119.9 . . ?
C42 C41 C40 120.1(10) . . ?
C42 C41 H41 119.9 . . ?
C41 C42 H42 119.3 . . ?
C41 C42 C43 121.3(10) . . ?
C43 C42 H42 119.3 . . ?
C42 C43 H43 120.6 . . ?
C44 C43 C42 118.7(10) . . ?
C44 C43 H43 120.6 . . ?
C39 C44 H44 119.4 . . ?
C43 C44 C39 121.2(10) . . ?
C43 C44 H44 119.4 . . ?
O2V S1V O3V 109.7(10) . . ?
O2V S1V O4V 112.1(12) . . ?
O2V S1V C5V 108.5(8) . . ?
O3V S1V C5V 107.7(9) . . ?
O4V S1V O3V 110.3(10) . . ?
O4V S1V C5V 108.5(9) . . ?
F6V C5V S1V 107.1(10) . . ?
F6V C5V F7V 111.2(13) . . ?
F6V C5V F8V 114.9(13) . . ?
F7V C5V S1V 105.4(11) . . ?
F8V C5V S1V 106.1(11) . . ?
F8V C5V F7V 111.5(12) . . ?
O2T S1T C5T 101.5(6) . . ?
O3T S1T O2T 116.5(6) . . ?
O3T S1T O4T 114.5(6) . . ?
O3T S1T C5T 103.3(5) . . ?
O4T S1T O2T 115.6(8) . . ?
O4T S1T C5T 102.3(7) . . ?
F6T C5T S1T 110.8(9) . . ?
F6T C5T F7T 107.9(10) . . ?
F7T C5T S1T 110.9(9) . . ?
F8T C5T S1T 112.9(9) . . ?
F8T C5T F6T 106.6(11) . . ?
F8T C5T F7T 107.5(10) . . ?
O6S S5S O6S 117.1(4) 3_455 2_565 ?
O6S S5S O6S 117.1(4) . 3_455 ?
O6S S5S O6S 117.1(4) . 2_565 ?
O6S S5S C7S 99.9(6) 3_455 . ?
O6S S5S C7S 99.9(6) . . ?
O6S S5S C7S 99.9(6) 2_565 . ?
F8S C7S S5S 104.9(11) 2_565 . ?
F8S C7S S5S 104.9(11) 3_455 . ?
F8S C7S S5S 104.9(11) . . ?
F8S C7S F8S 113.7(9) 3_455 . ?
F8S C7S F8S 113.7(9) . 2_565 ?
F8S C7S F8S 113.7(9) 3_455 2_565 ?
H0AA C0AA H0AB 109.5 . . ?
H0AA C0AA H0AC 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
C2S C0AA H0AA 109.5 . . ?
C2S C0AA H0AB 109.5 . . ?
C2S C0AA H0AC 109.5 . . ?
O1S C2S C0AA 120.8(12) . . ?
O1S C2S C4S 121.1(14) . . ?
C4S C2S C0AA 118.0(12) . . ?
C2S C4S H4SA 109.5 . . ?
C2S C4S H4SB 109.5 . . ?
C2S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 S1 C3 C2 175.8(9) . . . . ?
Pd1 S1 C3 C4 -5.0(12) . . . . ?
Pd1 P1 C1AA C7 79.6(11) . . . . ?
Pd1 P1 C1AA C11 -88.9(10) . . . . ?
Pd1 P1 C12 C13 -179.2(8) . . . . ?
Pd1 P1 C12 C17 3.0(10) . . . . ?
Pd1 P1 C18 C19 -165.1(11) . . . . ?
Pd1 P1 C18 C23 12.0(10) . . . . ?
Pd1 P2 C31 C30 172.2(8) . . . . ?
Pd1 P2 C31 C32 -9.3(9) . . . . ?
Pd1 P2 C33 C34 5.8(9) . . . . ?
Pd1 P2 C33 C38 -173.1(7) . . . . ?
Pd1 P2 C39 C40 90.5(8) . . . . ?
Pd1 P2 C39 C44 -81.1(10) . . . . ?
Pd1 O1 C23 C18 -11.7(12) . . . . ?
Pd1 O1 C23 C22 170.1(7) . . . . ?
Pd1 O1 C32 C27 -171.1(6) . . . . ?
Pd1 O1 C32 C31 8.7(11) . . . . ?
S1 C3 C4 C5 -177.4(10) . . . . ?
P1 C1AA C7 C8 -166.9(10) . . . . ?
P1 C1AA C11 C10 168.5(10) . . . . ?
P1 C12 C13 C14 -177.3(9) . . . . ?
P1 C12 C17 C16 178.3(9) . . . . ?
P1 C18 C19 C20 179.9(12) . . . . ?
P1 C18 C23 O1 -1.6(14) . . . . ?
P1 C18 C23 C22 176.5(8) . . . . ?
P2 C31 C32 O1 1.5(12) . . . . ?
P2 C31 C32 C27 -178.7(7) . . . . ?
P2 C33 C34 C35 -179.3(8) . . . . ?
P2 C33 C38 C37 177.8(8) . . . . ?
P2 C39 C40 C41 -171.9(9) . . . . ?
P2 C39 C44 C43 170.4(9) . . . . ?
N1 C1 C2 C3 0(2) . . . . ?
C1 N1 C5 C4 1(2) . . . . ?
C1 C2 C3 S1 178.5(10) . . . . ?
C1 C2 C3 C4 -0.7(18) . . . . ?
C2 C3 C4 C5 1.7(19) . . . . ?
C3 C4 C5 N1 -2(2) . . . . ?
C5 N1 C1 C2 0(2) . . . . ?
C1AA P1 C12 C13 49.4(10) . . . . ?
C1AA P1 C12 C17 -128.4(9) . . . . ?
C1AA P1 C18 C19 -43.9(13) . . . . ?
C1AA P1 C18 C23 133.2(10) . . . . ?
C1AA C7 C8 C9 0(2) . . . . ?
C7 C1AA C11 C10 0.1(18) . . . . ?
C7 C8 C9 C10 -2(2) . . . . ?
C8 C9 C10 C11 4(2) . . . . ?
C9 C10 C11 C1AA -2.9(19) . . . . ?
C11 C1AA C7 C8 1.4(19) . . . . ?
C12 P1 C1AA C7 -148.9(10) . . . . ?
C12 P1 C1AA C11 42.6(11) . . . . ?
C12 P1 C18 C19 73.3(12) . . . . ?
C12 P1 C18 C23 -109.6(10) . . . . ?
C12 C13 C14 C15 -0.3(19) . . . . ?
C13 C12 C17 C16 0.4(17) . . . . ?
C13 C14 C15 C16 -1(2) . . . . ?
C14 C15 C16 C17 1.5(19) . . . . ?
C15 C16 C17 C12 -1.3(18) . . . . ?
C17 C12 C13 C14 0.4(17) . . . . ?
C18 P1 C1AA C7 -30.3(12) . . . . ?
C18 P1 C1AA C11 161.2(9) . . . . ?
C18 P1 C12 C13 -69.1(10) . . . . ?
C18 P1 C12 C17 113.1(9) . . . . ?
C18 C19 C20 C21 1(2) . . . . ?
C19 C18 C23 O1 175.7(10) . . . . ?
C19 C18 C23 C22 -6.2(17) . . . . ?
C19 C20 C21 C22 -2(2) . . . . ?
C20 C21 C22 C23 -1.4(19) . . . . ?
C20 C21 C22 C24 176.4(12) . . . . ?
C21 C22 C23 O1 -176.3(10) . . . . ?
C21 C22 C23 C18 5.6(17) . . . . ?
C21 C22 C24 C25 -92.4(13) . . . . ?
C21 C22 C24 C26 23.5(15) . . . . ?
C21 C22 C24 C27 152.8(11) . . . . ?
C22 C24 C27 C28 -155.0(9) . . . . ?
C22 C24 C27 C32 28.7(13) . . . . ?
C23 O1 C32 C27 -22.8(12) . . . . ?
C23 O1 C32 C31 157.1(9) . . . . ?
C23 C18 C19 C20 3(2) . . . . ?
C23 C22 C24 C25 85.3(12) . . . . ?
C23 C22 C24 C26 -158.8(10) . . . . ?
C23 C22 C24 C27 -29.5(13) . . . . ?
C24 C22 C23 O1 5.9(15) . . . . ?
C24 C22 C23 C18 -172.2(10) . . . . ?
C24 C27 C28 C29 -176.8(10) . . . . ?
C24 C27 C32 O1 -4.1(13) . . . . ?
C24 C27 C32 C31 176.1(9) . . . . ?
C25 C24 C27 C28 90.7(11) . . . . ?
C25 C24 C27 C32 -85.5(11) . . . . ?
C26 C24 C27 C28 -26.1(14) . . . . ?
C26 C24 C27 C32 157.6(10) . . . . ?
C27 C28 C29 C30 1.5(17) . . . . ?
C28 C27 C32 O1 179.4(8) . . . . ?
C28 C27 C32 C31 -0.4(14) . . . . ?
C28 C29 C30 C31 -2.1(16) . . . . ?
C29 C30 C31 P2 180.0(8) . . . . ?
C29 C30 C31 C32 1.4(16) . . . . ?
C30 C31 C32 O1 -179.9(8) . . . . ?
C30 C31 C32 C27 -0.1(15) . . . . ?
C31 P2 C33 C34 -104.3(8) . . . . ?
C31 P2 C33 C38 76.8(9) . . . . ?
C31 P2 C39 C40 -161.2(8) . . . . ?
C31 P2 C39 C44 27.2(10) . . . . ?
C32 O1 C23 C18 -160.1(9) . . . . ?
C32 O1 C23 C22 21.7(13) . . . . ?
C32 C27 C28 C29 -0.3(15) . . . . ?
C33 P2 C31 C30 -64.7(10) . . . . ?
C33 P2 C31 C32 113.8(9) . . . . ?
C33 P2 C39 C40 -44.0(10) . . . . ?
C33 P2 C39 C44 144.4(9) . . . . ?
C33 C34 C35 C36 1.0(17) . . . . ?
C34 C33 C38 C37 -1.1(15) . . . . ?
C34 C35 C36 C37 -0.1(18) . . . . ?
C35 C36 C37 C38 -1.4(17) . . . . ?
C36 C37 C38 C33 2.0(16) . . . . ?
C38 C33 C34 C35 -0.4(15) . . . . ?
C39 P2 C31 C30 51.3(10) . . . . ?
C39 P2 C31 C32 -130.2(8) . . . . ?
C39 P2 C33 C34 139.6(8) . . . . ?
C39 P2 C33 C38 -39.3(10) . . . . ?
C39 C40 C41 C42 0.9(18) . . . . ?
C40 C39 C44 C43 -1.3(17) . . . . ?
C40 C41 C42 C43 -1(2) . . . . ?
C41 C42 C43 C44 -1(2) . . . . ?
C42 C43 C44 C39 1.7(19) . . . . ?
C44 C39 C40 C41 0.0(16) . . . . ?
O2V S1V C5V F6V -62.0(12) . . . . ?
O2V S1V C5V F7V 179.5(11) . . . . ?
O2V S1V C5V F8V 61.1(13) . . . . ?
O3V S1V C5V F6V 56.6(12) . . . . ?
O3V S1V C5V F7V -61.8(12) . . . . ?
O3V S1V C5V F8V 179.8(12) . . . . ?
O4V S1V C5V F6V 176.0(12) . . . . ?
O4V S1V C5V F7V 57.5(14) . . . . ?
O4V S1V C5V F8V -60.9(14) . . . . ?
O2T S1T C5T F6T 179.0(9) . . . . ?
O2T S1T C5T F7T 59.3(10) . . . . ?
O2T S1T C5T F8T -61.4(11) . . . . ?
O3T S1T C5T F6T -59.9(10) . . . . ?
O3T S1T C5T F7T -179.6(8) . . . . ?
O3T S1T C5T F8T 59.7(10) . . . . ?
O4T S1T C5T F6T 59.3(10) . . . . ?
O4T S1T C5T F7T -60.4(10) . . . . ?
O4T S1T C5T F8T 178.9(10) . . . . ?

_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 -0.806 469.8 172.9 ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_sd71a
_database_code_depnum_ccdc_archive 'CCDC 2031172'
loop_
_audit_author_name
_audit_author_address
'Nattamai Bhuvanesh'
;Department of Chemistry, Texas A and M University
United States of America
;
_audit_update_record             
;
2020-09-09 deposited with the CCDC.	2021-04-12 downloaded from the CCDC.
;
_audit_creation_date             2019-03-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C78 H64 Fe2 N2 P4 Pd2 Se2, C H2 Cl2, 2(C F3 O3 S)'
_chemical_formula_sum            'C81 H66 Cl2 F6 Fe2 N2 O6 P4 Pd2 S2 Se2'
_chemical_formula_weight         2018.67
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
Se Se -0.0929 2.2259 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   12.6538(10)
_cell_length_b                   16.2974(13)
_cell_length_c                   37.773(3)
_cell_angle_alpha                90
_cell_angle_beta                 97.989(2)
_cell_angle_gamma                90
_cell_volume                     7714.1(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9980
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      27.562
_cell_measurement_theta_min      2.178
_shelx_estimated_absorpt_T_max   0.867
_shelx_estimated_absorpt_T_min   0.680
_exptl_absorpt_coefficient_mu    2.048
_exptl_absorpt_correction_T_max  0.3334
_exptl_absorpt_correction_T_min  0.2623
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.2178 before and 0.0729 after correction. The Ratio of minimum to maximum transmission is 0.7867. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4024
_exptl_crystal_size_max          0.204
_exptl_crystal_size_mid          0.165
_exptl_crystal_size_min          0.072
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0578
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -49
_diffrn_reflns_number            241617
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.538
_diffrn_reflns_theta_min         2.078
_diffrn_ambient_temperature      110.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker PHOTON-II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14991
_reflns_number_total             17750
_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       'SAINT V8.38A (Bruker AXS, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (Bruker AXS, 2016)'
_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         0.888
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.110
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.203
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1043
_refine_ls_number_reflns         17750
_refine_ls_number_restraints     385
_refine_ls_R_factor_all          0.0514
_refine_ls_R_factor_gt           0.0371
_refine_ls_restrained_S_all      1.198
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0117P)²+23.8390P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0804
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Uiso/Uaniso restraints and constraints
S9T \\sim O10T \\sim O11T \\sim O12T \\sim C13T \\sim F14T \\sim F15T \\sim
F16T \\sim S9U \\sim O10U \\sim O11U \\sim O12U \\sim C13U \\sim F14U \\sim
F15U \\sim F16U: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.02
Uanis(S9T) = Uanis(S9U)
Uanis(O10T) = Uanis(O10U)
3. Rigid body (RIGU) restrains
 S9T, O10T, O11T, O12T, C13T, F14T, F15T, F16T, S9U, O10U, O11U, O12U, C13U,
 F14U, F15U, F16U
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
4. Same fragment restrains
{S1T, O2T, O3T, O4T, C5T, F6T, F7T, F8T} sigma for 1-2: 0.02, 1-3: 0.04
as
{S9T, O10T, O11T, O12T, C13T, F14T, F15T, F16T}
{S1T, O2T, O3T, O4T, C5T, F6T, F7T, F8T} sigma for 1-2: 0.02, 1-3: 0.04
as
{S9U, O10U, O11U, O12U, C13U, F14U, F15U, F16U}
5. Others
 Sof(S9U)=Sof(O10U)=Sof(O11U)=Sof(O12U)=Sof(C13U)=Sof(F14U)=Sof(F15U)=
 Sof(F16U)=1-FVAR(1)
 Sof(S9T)=Sof(O10T)=Sof(O11T)=Sof(O12T)=Sof(C13T)=Sof(F14T)=Sof(F15T)=
 Sof(F16T)=FVAR(1)
6.a Ternary CH refined with riding coordinates:
 C63(H63), C64(H64), C65(H65), C66(H66)
6.b Secondary CH2 refined with riding coordinates:
 C1S(H1SA,H1SB)
6.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11),
 C13(H13), C14(H14), C15(H15), C16(H16), C17(H17), C19(H19), C20(H20), C21(H21),
  C22(H22), C24(H24), C25(H25), C26(H26), C27(H27), C29(H29), C30(H30),
 C31(H31), C32(H32), C33(H33), C35(H35), C36(H36), C37(H37), C38(H38), C39(H39),
  C41(H41), C42(H42), C43(H43), C44(H44), C46(H46), C47(H47), C48(H48),
 C49(H49), C50(H50), C52(H52), C53(H53), C54(H54), C55(H55), C56(H56), C58(H58),
  C59(H59), C60(H60), C61(H61), C68(H68), C69(H69), C70(H70), C71(H71),
 C72(H72), C74(H74), C75(H75), C76(H76), C77(H77), C78(H78)
;
_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 0.26152(2) 0.51283(2) 0.61536(2) 0.01548(5) Uani 1 1 d . . . . .
Pd2 Pd 0.64460(2) 0.85260(2) 0.66074(2) 0.01553(5) Uani 1 1 d . . . . .
Se1 Se 0.23645(3) 0.59638(2) 0.66755(2) 0.01949(7) Uani 1 1 d . . . . .
Se2 Se 0.72616(2) 0.71724(2) 0.64981(2) 0.01936(7) Uani 1 1 d . . . . .
Fe1 Fe 0.05488(4) 0.32211(3) 0.56717(2) 0.02130(10) Uani 1 1 d . . . . .
Fe2 Fe 0.79384(4) 1.08654(3) 0.68750(2) 0.01881(10) Uani 1 1 d . . . . .
P1 P 0.30019(7) 0.40504(5) 0.57969(2) 0.01771(16) Uani 1 1 d . . . . .
P2 P 0.08072(6) 0.51091(5) 0.60717(2) 0.01633(16) Uani 1 1 d . . . . .
P3 P 0.57073(6) 0.97291(5) 0.67772(2) 0.01744(16) Uani 1 1 d . . . . .
P4 P 0.79183(6) 0.90566(5) 0.64132(2) 0.01655(16) Uani 1 1 d . . . . .
N1 N 0.4240(2) 0.54934(16) 0.62075(7) 0.0179(5) Uani 1 1 d . . . . .
N2 N 0.5045(2) 0.79441(16) 0.66910(7) 0.0168(5) Uani 1 1 d . . . . .
C1 C 0.4905(3) 0.5387(2) 0.65142(9) 0.0207(7) Uani 1 1 d . . . . .
H1 H 0.473243 0.498203 0.667793 0.025 Uiso 1 1 calc R . . . .
C2 C 0.5826(3) 0.5837(2) 0.66018(9) 0.0212(7) Uani 1 1 d . . . . .
H2 H 0.628217 0.573327 0.681882 0.025 Uiso 1 1 calc R . . . .
C3 C 0.6082(2) 0.6447(2) 0.63690(9) 0.0187(6) Uani 1 1 d . . . . .
C4 C 0.5432(3) 0.6510(2) 0.60414(9) 0.0199(7) Uani 1 1 d . . . . .
H4 H 0.560640 0.688839 0.586722 0.024 Uiso 1 1 calc R . . . .
C5 C 0.4534(3) 0.6025(2) 0.59684(9) 0.0208(7) Uani 1 1 d . . . . .
H5 H 0.410905 0.606958 0.574119 0.025 Uiso 1 1 calc R . . . .
C6 C 0.4294(3) 0.3681(2) 0.60127(9) 0.0202(7) Uani 1 1 d . . . . .
C7 C 0.4331(3) 0.3347(2) 0.63551(10) 0.0242(7) Uani 1 1 d . . . . .
H7 H 0.369050 0.327261 0.645607 0.029 Uiso 1 1 calc R . . . .
C8 C 0.5299(3) 0.3125(2) 0.65462(11) 0.0313(8) Uani 1 1 d . . . . .
H8 H 0.532119 0.289286 0.677785 0.038 Uiso 1 1 calc R . . . .
C9 C 0.6228(3) 0.3237(3) 0.64038(11) 0.0382(10) Uani 1 1 d . . . . .
H9 H 0.689081 0.308156 0.653700 0.046 Uiso 1 1 calc R . . . .
C10 C 0.6204(3) 0.3575(3) 0.60675(12) 0.0404(10) Uani 1 1 d . . . . .
H10 H 0.684965 0.365618 0.597023 0.048 Uiso 1 1 calc R . . . .
C11 C 0.5237(3) 0.3797(2) 0.58719(11) 0.0301(8) Uani 1 1 d . . . . .
H11 H 0.522065 0.402863 0.564051 0.036 Uiso 1 1 calc R . . . .
C12 C 0.3183(3) 0.4275(2) 0.53413(9) 0.0216(7) Uani 1 1 d . . . . .
C13 C 0.3681(3) 0.3703(2) 0.51447(10) 0.0256(7) Uani 1 1 d . . . . .
H13 H 0.390134 0.318886 0.524794 0.031 Uiso 1 1 calc R . . . .
C14 C 0.3854(3) 0.3884(2) 0.47995(10) 0.0296(8) Uani 1 1 d . . . . .
H14 H 0.419571 0.349732 0.466525 0.035 Uiso 1 1 calc R . . . .
C15 C 0.3526(3) 0.4632(2) 0.46523(10) 0.0314(8) Uani 1 1 d . . . . .
H15 H 0.363255 0.475245 0.441367 0.038 Uiso 1 1 calc R . . . .
C16 C 0.3049(3) 0.5206(2) 0.48440(10) 0.0292(8) Uani 1 1 d . . . . .
H16 H 0.283652 0.572086 0.473945 0.035 Uiso 1 1 calc R . . . .
C17 C 0.2879(3) 0.5031(2) 0.51907(9) 0.0229(7) Uani 1 1 d . . . . .
H17 H 0.255502 0.542841 0.532514 0.028 Uiso 1 1 calc R . . . .
C18 C 0.2157(3) 0.3163(2) 0.57667(9) 0.0207(7) Uani 1 1 d . . . . .
C19 C 0.1693(3) 0.2799(2) 0.60562(10) 0.0258(7) Uani 1 1 d . . . . .
H19 H 0.180417 0.297330 0.629856 0.031 Uiso 1 1 calc R . . . .
C20 C 0.1044(3) 0.2137(2) 0.59164(13) 0.0353(9) Uani 1 1 d . . . . .
H20 H 0.064764 0.178890 0.605068 0.042 Uiso 1 1 calc R . . . .
C21 C 0.1080(3) 0.2076(2) 0.55454(12) 0.0348(9) Uani 1 1 d . . . . .
H21 H 0.070899 0.168532 0.538788 0.042 Uiso 1 1 calc R . . . .
C22 C 0.1764(3) 0.2701(2) 0.54494(10) 0.0271(8) Uani 1 1 d . . . . .
H22 H 0.193615 0.279847 0.521615 0.033 Uiso 1 1 calc R . . . .
C23 C 0.0065(3) 0.4350(2) 0.57909(9) 0.0201(7) Uani 1 1 d . . . . .
C24 C -0.0664(3) 0.3751(2) 0.58921(10) 0.0238(7) Uani 1 1 d . . . . .
H24 H -0.083397 0.366423 0.612648 0.029 Uiso 1 1 calc R . . . .
C25 C -0.1087(3) 0.3312(2) 0.55821(11) 0.0306(8) Uani 1 1 d . . . . .
H25 H -0.158612 0.287376 0.557215 0.037 Uiso 1 1 calc R . . . .
C26 C -0.0642(3) 0.3635(2) 0.52906(10) 0.0312(9) Uani 1 1 d . . . . .
H26 H -0.079507 0.345235 0.505011 0.037 Uiso 1 1 calc R . . . .
C27 C 0.0072(3) 0.4277(2) 0.54129(9) 0.0241(7) Uani 1 1 d . . . . .
H27 H 0.047785 0.459890 0.527108 0.029 Uiso 1 1 calc R . . . .
C28 C 0.0245(2) 0.5034(2) 0.64873(9) 0.0196(7) Uani 1 1 d . . . . .
C29 C -0.0463(3) 0.5601(3) 0.65923(10) 0.0285(8) Uani 1 1 d . . . . .
H29 H -0.069350 0.605228 0.644173 0.034 Uiso 1 1 calc R . . . .
C30 C -0.0838(3) 0.5508(3) 0.69191(10) 0.0375(10) Uani 1 1 d . . . . .
H30 H -0.132725 0.589632 0.699029 0.045 Uiso 1 1 calc R . . . .
C31 C -0.0504(3) 0.4854(3) 0.71422(10) 0.0384(10) Uani 1 1 d . . . . .
H31 H -0.076882 0.479077 0.736400 0.046 Uiso 1 1 calc R . . . .
C32 C 0.0212(4) 0.4300(3) 0.70392(10) 0.0387(10) Uani 1 1 d . . . . .
H32 H 0.044790 0.385442 0.719201 0.046 Uiso 1 1 calc R . . . .
C33 C 0.0595(3) 0.4385(2) 0.67133(10) 0.0284(8) Uani 1 1 d . . . . .
H33 H 0.109390 0.400059 0.664512 0.034 Uiso 1 1 calc R . . . .
C34 C 0.0314(3) 0.6043(2) 0.58463(8) 0.0184(6) Uani 1 1 d . . . . .
C35 C 0.1012(3) 0.6639(2) 0.57523(8) 0.0200(7) Uani 1 1 d . . . . .
H35 H 0.176001 0.655854 0.580833 0.024 Uiso 1 1 calc R . . . .
C36 C 0.0626(3) 0.7349(2) 0.55778(9) 0.0245(7) Uani 1 1 d . . . . .
H36 H 0.110861 0.775358 0.551571 0.029 Uiso 1 1 calc R . . . .
C37 C -0.0463(3) 0.7466(2) 0.54944(9) 0.0251(7) Uani 1 1 d . . . . .
H37 H -0.072980 0.795571 0.537835 0.030 Uiso 1 1 calc R . . . .
C38 C -0.1164(3) 0.6868(2) 0.55804(10) 0.0276(8) Uani 1 1 d . . . . .
H38 H -0.191134 0.694990 0.552187 0.033 Uiso 1 1 calc R . . . .
C39 C -0.0787(3) 0.6155(2) 0.57502(9) 0.0235(7) Uani 1 1 d . . . . .
H39 H -0.127258 0.574177 0.580190 0.028 Uiso 1 1 calc R . . . .
C40 C 0.3385(2) 0.6822(2) 0.66889(9) 0.0187(6) Uani 1 1 d . . . . .
C41 C 0.4113(3) 0.6963(2) 0.69947(9) 0.0203(7) Uani 1 1 d . . . . .
H41 H 0.404821 0.667358 0.720900 0.024 Uiso 1 1 calc R . . . .
C42 C 0.4926(3) 0.7519(2) 0.69870(9) 0.0197(7) Uani 1 1 d . . . . .
H42 H 0.541810 0.760444 0.719756 0.024 Uiso 1 1 calc R . . . .
C43 C 0.4283(2) 0.7875(2) 0.64049(8) 0.0182(6) Uani 1 1 d . . . . .
H43 H 0.432471 0.821248 0.620222 0.022 Uiso 1 1 calc R . . . .
C44 C 0.3448(3) 0.7331(2) 0.63971(9) 0.0192(6) Uani 1 1 d . . . . .
H44 H 0.291690 0.730387 0.619325 0.023 Uiso 1 1 calc R . . . .
C45 C 0.4687(3) 0.9539(2) 0.70626(9) 0.0210(7) Uani 1 1 d . . . . .
C46 C 0.3626(3) 0.9431(2) 0.69189(10) 0.0265(8) Uani 1 1 d . . . . .
H46 H 0.341836 0.949397 0.666881 0.032 Uiso 1 1 calc R . . . .
C47 C 0.2867(3) 0.9234(2) 0.71349(11) 0.0339(9) Uani 1 1 d . . . . .
H47 H 0.214194 0.916964 0.703350 0.041 Uiso 1 1 calc R . . . .
C48 C 0.3159(3) 0.9133(2) 0.74941(11) 0.0354(9) Uani 1 1 d . . . . .
H48 H 0.263951 0.898956 0.764229 0.043 Uiso 1 1 calc R . . . .
C49 C 0.4213(4) 0.9238(3) 0.76413(11) 0.0374(10) Uani 1 1 d . . . . .
H49 H 0.441061 0.917561 0.789179 0.045 Uiso 1 1 calc R . . . .
C50 C 0.4986(3) 0.9435(2) 0.74278(10) 0.0279(8) Uani 1 1 d . . . . .
H50 H 0.571022 0.949874 0.753040 0.033 Uiso 1 1 calc R . . . .
C51 C 0.5017(3) 1.0292(2) 0.63992(9) 0.0222(7) Uani 1 1 d . . . . .
C52 C 0.5145(3) 1.0059(2) 0.60539(10) 0.0276(8) Uani 1 1 d . . . . .
H52 H 0.558631 0.960351 0.601760 0.033 Uiso 1 1 calc R . . . .
C53 C 0.4634(3) 1.0484(3) 0.57631(11) 0.0379(10) Uani 1 1 d . . . . .
H53 H 0.473317 1.032479 0.552805 0.045 Uiso 1 1 calc R . . . .
C54 C 0.3985(4) 1.1134(3) 0.58121(13) 0.0457(12) Uani 1 1 d . . . . .
H54 H 0.364097 1.142929 0.561181 0.055 Uiso 1 1 calc R . . . .
C55 C 0.3833(3) 1.1360(2) 0.61550(13) 0.0414(11) Uani 1 1 d . . . . .
H55 H 0.337152 1.180477 0.618833 0.050 Uiso 1 1 calc R . . . .
C56 C 0.4348(3) 1.0944(2) 0.64504(11) 0.0301(8) Uani 1 1 d . . . . .
H56 H 0.424338 1.110307 0.668496 0.036 Uiso 1 1 calc R . . . .
C57 C 0.6595(3) 1.0440(2) 0.70338(9) 0.0188(6) Uani 1 1 d . . . . .
C58 C 0.7497(3) 1.0207(2) 0.72862(9) 0.0209(7) Uani 1 1 d . . . . .
H58 H 0.771050 0.966309 0.735146 0.025 Uiso 1 1 calc R . . . .
C59 C 0.8011(3) 1.0938(2) 0.74206(9) 0.0233(7) Uani 1 1 d . . . . .
H59 H 0.863473 1.096623 0.759207 0.028 Uiso 1 1 calc R . . . .
C60 C 0.7443(3) 1.1618(2) 0.72576(10) 0.0252(7) Uani 1 1 d . . . . .
H60 H 0.762146 1.217948 0.729885 0.030 Uiso 1 1 calc R . . . .
C61 C 0.6558(3) 1.1313(2) 0.70209(9) 0.0218(7) Uani 1 1 d . . . . .
H61 H 0.603395 1.163484 0.687912 0.026 Uiso 1 1 calc R . . . .
C62 C 0.8344(3) 1.0102(2) 0.64959(9) 0.0188(6) Uani 1 1 d . . . . .
C63 C 0.9283(3) 1.0376(2) 0.67235(9) 0.0220(7) Uani 1 1 d . . . . .
H63 H 0.980477 1.001503 0.687399 0.026 Uiso 1 1 calc R . . . .
C64 C 0.9339(3) 1.1241(2) 0.67034(10) 0.0267(8) Uani 1 1 d . . . . .
H64 H 0.989770 1.159642 0.683977 0.032 Uiso 1 1 calc R . . . .
C65 C 0.8453(3) 1.1517(2) 0.64631(10) 0.0270(8) Uani 1 1 d . . . . .
H65 H 0.827702 1.210216 0.640138 0.032 Uiso 1 1 calc R . . . .
C66 C 0.7838(3) 1.0827(2) 0.63335(9) 0.0237(7) Uani 1 1 d . . . . .
H66 H 0.716416 1.084086 0.616033 0.028 Uiso 1 1 calc R . . . .
C67 C 0.7814(3) 0.9036(2) 0.59271(8) 0.0182(6) Uani 1 1 d . . . . .
C68 C 0.7005(3) 0.8592(2) 0.57201(9) 0.0208(7) Uani 1 1 d . . . . .
H68 H 0.654139 0.825308 0.583363 0.025 Uiso 1 1 calc R . . . .
C69 C 0.6877(3) 0.8645(2) 0.53508(9) 0.0251(7) Uani 1 1 d . . . . .
H69 H 0.632104 0.834754 0.521175 0.030 Uiso 1 1 calc R . . . .
C70 C 0.7557(3) 0.9128(2) 0.51839(9) 0.0270(8) Uani 1 1 d . . . . .
H70 H 0.746737 0.916541 0.493053 0.032 Uiso 1 1 calc R . . . .
C71 C 0.8371(3) 0.9560(2) 0.53868(9) 0.0241(7) Uani 1 1 d . . . . .
H71 H 0.884351 0.988597 0.527148 0.029 Uiso 1 1 calc R . . . .
C72 C 0.8499(3) 0.9519(2) 0.57549(9) 0.0211(7) Uani 1 1 d . . . . .
H72 H 0.905471 0.982012 0.589181 0.025 Uiso 1 1 calc R . . . .
C73 C 0.9090(2) 0.8487(2) 0.66052(8) 0.0174(6) Uani 1 1 d . . . . .
C74 C 0.9188(3) 0.8300(2) 0.69684(9) 0.0220(7) Uani 1 1 d . . . . .
H74 H 0.863612 0.844244 0.710392 0.026 Uiso 1 1 calc R . . . .
C75 C 1.0104(3) 0.7902(2) 0.71306(9) 0.0240(7) Uani 1 1 d . . . . .
H75 H 1.018539 0.778433 0.737923 0.029 Uiso 1 1 calc R . . . .
C76 C 1.0886(3) 0.7679(2) 0.69328(9) 0.0234(7) Uani 1 1 d . . . . .
H76 H 1.150926 0.740914 0.704490 0.028 Uiso 1 1 calc R . . . .
C77 C 1.0771(3) 0.7847(2) 0.65701(9) 0.0247(7) Uani 1 1 d . . . . .
H77 H 1.130854 0.767936 0.643295 0.030 Uiso 1 1 calc R . . . .
C78 C 0.9880(3) 0.8256(2) 0.64075(9) 0.0216(7) Uani 1 1 d . . . . .
H78 H 0.980863 0.837798 0.615940 0.026 Uiso 1 1 calc R . . . .
C1S C 0.1938(3) 0.9545(3) 0.59324(11) 0.0377(10) Uani 1 1 d . . . . .
H1SA H 0.193530 0.894814 0.598161 0.045 Uiso 1 1 calc R . . . .
H1SB H 0.268864 0.972093 0.593793 0.045 Uiso 1 1 calc R . . . .
Cl2S Cl 0.13694(8) 1.00688(6) 0.62649(3) 0.0329(2) Uani 1 1 d . . . . .
Cl3S Cl 0.12298(9) 0.97367(7) 0.55048(3) 0.0432(2) Uani 1 1 d . . . . .
S1T S 0.35477(7) 0.77661(6) 0.53389(2) 0.02530(18) Uani 1 1 d D . . . .
O2T O 0.3005(2) 0.70037(17) 0.52562(8) 0.0388(7) Uani 1 1 d D . . . .
O3T O 0.4686(2) 0.77198(19) 0.53839(9) 0.0459(8) Uani 1 1 d D . . . .
O4T O 0.3124(2) 0.82492(19) 0.56017(7) 0.0407(7) Uani 1 1 d D . . . .
C5T C 0.3236(3) 0.8358(2) 0.49298(10) 0.0359(9) Uani 1 1 d D . . . .
F6T F 0.2181(2) 0.84587(17) 0.48464(7) 0.0520(7) Uani 1 1 d D . . . .
F7T F 0.3683(3) 0.90927(16) 0.49599(8) 0.0604(8) Uani 1 1 d D . . . .
F8T F 0.3573(3) 0.7981(2) 0.46546(7) 0.0679(9) Uani 1 1 d D . . . .
S9T S 0.29037(13) 0.26493(8) 0.71972(3) 0.0303(3) Uani 0.771(2) 1 d D U P A 1
O10T O 0.2825(8) 0.3136(5) 0.75104(14) 0.0301(13) Uani 0.771(2) 1 d D U P A 1
O11T O 0.3968(3) 0.2407(3) 0.71507(10) 0.0422(10) Uani 0.771(2) 1 d D U P A 1
O12T O 0.2257(5) 0.2925(4) 0.68823(14) 0.0615(16) Uani 0.771(2) 1 d D U P A 1
C13T C 0.2292(4) 0.1675(3) 0.72889(13) 0.0340(11) Uani 0.771(2) 1 d D U P A 1
F14T F 0.2209(5) 0.1180(3) 0.70067(13) 0.0485(13) Uani 0.771(2) 1 d D U P A 1
F15T F 0.1312(3) 0.1784(3) 0.73740(10) 0.0600(11) Uani 0.771(2) 1 d D U P A 1
F16T F 0.2864(4) 0.1289(3) 0.75570(13) 0.0494(12) Uani 0.771(2) 1 d D U P A 1
S9U S 0.2351(5) 0.2732(3) 0.72096(12) 0.0303(3) Uani 0.229(2) 1 d D U P A 2
O10U O 0.275(3) 0.306(2) 0.7556(5) 0.0301(13) Uani 0.229(2) 1 d D U P A 2
O11U O 0.2765(16) 0.3122(13) 0.6921(4) 0.061(4) Uani 0.229(2) 1 d D U P A 2
O12U O 0.1225(8) 0.2631(9) 0.7145(4) 0.057(4) Uani 0.229(2) 1 d D U P A 2
C13U C 0.2826(12) 0.1689(8) 0.7224(4) 0.043(2) Uani 0.229(2) 1 d D U P A 2
F14U F 0.2437(18) 0.1332(13) 0.6915(4) 0.060(5) Uani 0.229(2) 1 d D U P A 2
F15U F 0.2480(15) 0.1276(13) 0.7486(5) 0.063(4) Uani 0.229(2) 1 d D U P A 2
F16U F 0.3889(9) 0.1672(9) 0.7264(4) 0.070(3) Uani 0.229(2) 1 d D U P A 2


_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 Se1 2.4525(4) . ?
Pd1 P1 2.3073(9) . ?
Pd1 P2 2.2659(8) . ?
Pd1 N1 2.123(3) . ?
Pd2 Se2 2.4941(4) . ?
Pd2 P3 2.3015(9) . ?
Pd2 P4 2.2662(9) . ?
Pd2 N2 2.073(3) . ?
Se1 C40 1.899(3) . ?
Se2 C3 1.913(3) . ?
Fe1 C18 2.019(3) . ?
Fe1 C19 2.024(4) . ?
Fe1 C20 2.051(4) . ?
Fe1 C21 2.061(4) . ?
Fe1 C22 2.037(4) . ?
Fe1 C23 2.010(3) . ?
Fe1 C24 2.037(3) . ?
Fe1 C25 2.056(4) . ?
Fe1 C26 2.048(4) . ?
Fe1 C27 2.029(3) . ?
Fe2 C57 2.004(3) . ?
Fe2 C58 2.029(3) . ?
Fe2 C59 2.054(3) . ?
Fe2 C60 2.059(3) . ?
Fe2 C61 2.039(3) . ?
Fe2 C62 2.017(3) . ?
Fe2 C63 2.033(3) . ?
Fe2 C64 2.062(3) . ?
Fe2 C65 2.062(4) . ?
Fe2 C66 2.033(3) . ?
P1 C6 1.825(3) . ?
P1 C12 1.805(3) . ?
P1 C18 1.792(3) . ?
P2 C23 1.805(3) . ?
P2 C28 1.815(3) . ?
P2 C34 1.811(3) . ?
P3 C45 1.819(3) . ?
P3 C51 1.816(3) . ?
P3 C57 1.800(3) . ?
P4 C62 1.801(3) . ?
P4 C67 1.823(3) . ?
P4 C73 1.813(3) . ?
N1 C1 1.345(4) . ?
N1 C5 1.341(4) . ?
N2 C42 1.342(4) . ?
N2 C43 1.349(4) . ?
C1 H1 0.9500 . ?
C1 C2 1.378(5) . ?
C2 H2 0.9500 . ?
C2 C3 1.395(5) . ?
C3 C4 1.392(5) . ?
C4 H4 0.9500 . ?
C4 C5 1.380(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.398(5) . ?
C6 C11 1.384(5) . ?
C7 H7 0.9500 . ?
C7 C8 1.381(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.372(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.381(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.387(5) . ?
C11 H11 0.9500 . ?
C12 C13 1.396(5) . ?
C12 C17 1.389(5) . ?
C13 H13 0.9500 . ?
C13 C14 1.384(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.380(5) . ?
C15 H15 0.9500 . ?
C15 C16 1.373(5) . ?
C16 H16 0.9500 . ?
C16 C17 1.386(5) . ?
C17 H17 0.9500 . ?
C18 C19 1.439(5) . ?
C18 C22 1.444(5) . ?
C19 H19 0.9500 . ?
C19 C20 1.413(5) . ?
C20 H20 0.9500 . ?
C20 C21 1.412(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.416(5) . ?
C22 H22 0.9500 . ?
C23 C24 1.432(5) . ?
C23 C27 1.434(5) . ?
C24 H24 0.9500 . ?
C24 C25 1.413(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.408(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.417(5) . ?
C27 H27 0.9500 . ?
C28 C29 1.384(5) . ?
C28 C33 1.393(5) . ?
C29 H29 0.9500 . ?
C29 C30 1.391(5) . ?
C30 H30 0.9500 . ?
C30 C31 1.387(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.374(6) . ?
C32 H32 0.9500 . ?
C32 C33 1.391(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.391(5) . ?
C34 C39 1.403(5) . ?
C35 H35 0.9500 . ?
C35 C36 1.386(5) . ?
C36 H36 0.9500 . ?
C36 C37 1.384(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.387(5) . ?
C38 H38 0.9500 . ?
C38 C39 1.379(5) . ?
C39 H39 0.9500 . ?
C40 C41 1.393(4) . ?
C40 C44 1.391(5) . ?
C41 H41 0.9500 . ?
C41 C42 1.374(5) . ?
C42 H42 0.9500 . ?
C43 H43 0.9500 . ?
C43 C44 1.376(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.389(5) . ?
C45 C50 1.389(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.381(5) . ?
C47 H47 0.9500 . ?
C47 C48 1.366(6) . ?
C48 H48 0.9500 . ?
C48 C49 1.382(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.389(5) . ?
C50 H50 0.9500 . ?
C51 C52 1.389(5) . ?
C51 C56 1.389(5) . ?
C52 H52 0.9500 . ?
C52 C53 1.381(5) . ?
C53 H53 0.9500 . ?
C53 C54 1.368(6) . ?
C54 H54 0.9500 . ?
C54 C55 1.386(7) . ?
C55 H55 0.9500 . ?
C55 C56 1.388(6) . ?
C56 H56 0.9500 . ?
C57 C58 1.433(5) . ?
C57 C61 1.424(5) . ?
C58 H58 0.9500 . ?
C58 C59 1.417(5) . ?
C59 H59 0.9500 . ?
C59 C60 1.415(5) . ?
C60 H60 0.9500 . ?
C60 C61 1.422(5) . ?
C61 H61 0.9500 . ?
C62 C63 1.437(5) . ?
C62 C66 1.440(5) . ?
C63 H63 1.0000 . ?
C63 C64 1.414(5) . ?
C64 H64 1.0000 . ?
C64 C65 1.414(5) . ?
C65 H65 1.0000 . ?
C65 C66 1.415(5) . ?
C66 H66 1.0000 . ?
C67 C68 1.401(5) . ?
C67 C72 1.396(5) . ?
C68 H68 0.9500 . ?
C68 C69 1.385(5) . ?
C69 H69 0.9500 . ?
C69 C70 1.382(5) . ?
C70 H70 0.9500 . ?
C70 C71 1.386(5) . ?
C71 H71 0.9500 . ?
C71 C72 1.379(5) . ?
C72 H72 0.9500 . ?
C73 C74 1.394(4) . ?
C73 C78 1.380(4) . ?
C74 H74 0.9500 . ?
C74 C75 1.393(5) . ?
C75 H75 0.9500 . ?
C75 C76 1.369(5) . ?
C76 H76 0.9500 . ?
C76 C77 1.385(5) . ?
C77 H77 0.9500 . ?
C77 C78 1.379(5) . ?
C78 H78 0.9500 . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C1S Cl2S 1.754(4) . ?
C1S Cl3S 1.763(4) . ?
S1T O2T 1.433(3) . ?
S1T O3T 1.429(3) . ?
S1T O4T 1.428(3) . ?
S1T C5T 1.817(4) . ?
C5T F6T 1.339(5) . ?
C5T F7T 1.323(5) . ?
C5T F8T 1.327(5) . ?
S9T O10T 1.439(6) . ?
S9T O11T 1.438(4) . ?
S9T O12T 1.420(5) . ?
S9T C13T 1.821(6) . ?
C13T F14T 1.329(6) . ?
C13T F15T 1.335(6) . ?
C13T F16T 1.320(6) . ?
S9U O10U 1.439(14) . ?
S9U O11U 1.424(13) . ?
S9U O12U 1.422(11) . ?
S9U C13U 1.802(12) . ?
C13U F14U 1.335(14) . ?
C13U F15U 1.319(15) . ?
C13U F16U 1.333(14) . ?

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 Se1 162.49(3) . . ?
P2 Pd1 Se1 82.90(2) . . ?
P2 Pd1 P1 101.64(3) . . ?
N1 Pd1 Se1 89.95(7) . . ?
N1 Pd1 P1 89.32(7) . . ?
N1 Pd1 P2 164.38(8) . . ?
P3 Pd2 Se2 173.28(3) . . ?
P4 Pd2 Se2 84.62(2) . . ?
P4 Pd2 P3 98.58(3) . . ?
N2 Pd2 Se2 90.17(7) . . ?
N2 Pd2 P3 87.60(8) . . ?
N2 Pd2 P4 169.33(8) . . ?
C40 Se1 Pd1 105.48(10) . . ?
C3 Se2 Pd2 105.23(9) . . ?
C18 Fe1 C19 41.70(14) . . ?
C18 Fe1 C20 69.03(14) . . ?
C18 Fe1 C21 69.27(14) . . ?
C18 Fe1 C22 41.71(14) . . ?
C18 Fe1 C24 138.18(14) . . ?
C18 Fe1 C25 178.38(15) . . ?
C18 Fe1 C26 139.91(16) . . ?
C18 Fe1 C27 110.50(14) . . ?
C19 Fe1 C20 40.57(15) . . ?
C19 Fe1 C21 68.58(16) . . ?
C19 Fe1 C22 69.40(15) . . ?
C19 Fe1 C24 110.82(15) . . ?
C19 Fe1 C25 138.28(16) . . ?
C19 Fe1 C26 178.38(16) . . ?
C19 Fe1 C27 140.28(15) . . ?
C20 Fe1 C21 40.16(17) . . ?
C20 Fe1 C25 111.95(16) . . ?
C22 Fe1 C20 68.04(16) . . ?
C22 Fe1 C21 40.42(15) . . ?
C22 Fe1 C24 179.51(16) . . ?
C22 Fe1 C25 139.71(15) . . ?
C22 Fe1 C26 111.80(16) . . ?
C23 Fe1 C18 109.49(13) . . ?
C23 Fe1 C19 111.10(14) . . ?
C23 Fe1 C20 140.44(16) . . ?
C23 Fe1 C21 178.52(15) . . ?
C23 Fe1 C22 138.11(15) . . ?
C23 Fe1 C24 41.43(14) . . ?
C23 Fe1 C25 68.91(14) . . ?
C23 Fe1 C26 68.82(14) . . ?
C23 Fe1 C27 41.59(13) . . ?
C24 Fe1 C20 112.42(16) . . ?
C24 Fe1 C21 140.05(15) . . ?
C24 Fe1 C25 40.38(14) . . ?
C24 Fe1 C26 67.99(15) . . ?
C25 Fe1 C21 112.33(15) . . ?
C26 Fe1 C20 138.56(16) . . ?
C26 Fe1 C21 111.54(16) . . ?
C26 Fe1 C25 40.11(16) . . ?
C27 Fe1 C20 177.96(16) . . ?
C27 Fe1 C21 137.81(16) . . ?
C27 Fe1 C22 110.23(15) . . ?
C27 Fe1 C24 69.32(15) . . ?
C27 Fe1 C25 68.56(16) . . ?
C27 Fe1 C26 40.66(15) . . ?
C57 Fe2 C58 41.61(13) . . ?
C57 Fe2 C59 68.96(13) . . ?
C57 Fe2 C60 69.04(14) . . ?
C57 Fe2 C61 41.25(13) . . ?
C57 Fe2 C62 108.03(13) . . ?
C57 Fe2 C63 136.63(14) . . ?
C57 Fe2 C64 176.95(14) . . ?
C57 Fe2 C65 140.71(14) . . ?
C57 Fe2 C66 110.70(14) . . ?
C58 Fe2 C59 40.60(13) . . ?
C58 Fe2 C60 68.56(14) . . ?
C58 Fe2 C61 69.17(14) . . ?
C58 Fe2 C63 109.80(14) . . ?
C58 Fe2 C64 137.52(15) . . ?
C58 Fe2 C65 177.57(15) . . ?
C58 Fe2 C66 140.23(14) . . ?
C59 Fe2 C60 40.25(14) . . ?
C59 Fe2 C64 112.20(14) . . ?
C59 Fe2 C65 138.84(15) . . ?
C60 Fe2 C64 113.74(14) . . ?
C60 Fe2 C65 112.45(15) . . ?
C61 Fe2 C59 68.20(14) . . ?
C61 Fe2 C60 40.62(13) . . ?
C61 Fe2 C64 141.71(15) . . ?
C61 Fe2 C65 113.08(15) . . ?
C62 Fe2 C58 110.00(14) . . ?
C62 Fe2 C59 140.16(14) . . ?
C62 Fe2 C60 176.93(14) . . ?
C62 Fe2 C61 136.48(14) . . ?
C62 Fe2 C63 41.58(13) . . ?
C62 Fe2 C64 69.21(14) . . ?
C62 Fe2 C65 69.11(14) . . ?
C62 Fe2 C66 41.66(13) . . ?
C63 Fe2 C59 112.51(14) . . ?
C63 Fe2 C60 141.28(14) . . ?
C63 Fe2 C61 177.66(14) . . ?
C63 Fe2 C64 40.39(14) . . ?
C63 Fe2 C65 67.98(15) . . ?
C63 Fe2 C66 69.04(14) . . ?
C65 Fe2 C64 40.11(15) . . ?
C66 Fe2 C59 178.17(14) . . ?
C66 Fe2 C60 137.92(15) . . ?
C66 Fe2 C61 110.30(14) . . ?
C66 Fe2 C64 68.24(15) . . ?
C66 Fe2 C65 40.43(14) . . ?
C6 P1 Pd1 103.88(11) . . ?
C12 P1 Pd1 117.87(12) . . ?
C12 P1 C6 105.55(16) . . ?
C18 P1 Pd1 118.58(11) . . ?
C18 P1 C6 104.61(15) . . ?
C18 P1 C12 104.86(16) . . ?
C23 P2 Pd1 121.49(11) . . ?
C23 P2 C28 103.18(15) . . ?
C23 P2 C34 100.51(15) . . ?
C28 P2 Pd1 113.09(11) . . ?
C34 P2 Pd1 109.12(11) . . ?
C34 P2 C28 108.20(15) . . ?
C45 P3 Pd2 111.65(11) . . ?
C51 P3 Pd2 112.38(12) . . ?
C51 P3 C45 104.40(16) . . ?
C57 P3 Pd2 116.83(11) . . ?
C57 P3 C45 103.38(15) . . ?
C57 P3 C51 107.13(16) . . ?
C62 P4 Pd2 122.99(11) . . ?
C62 P4 C67 99.77(15) . . ?
C62 P4 C73 101.91(15) . . ?
C67 P4 Pd2 111.80(11) . . ?
C73 P4 Pd2 109.80(11) . . ?
C73 P4 C67 109.54(15) . . ?
C1 N1 Pd1 121.9(2) . . ?
C5 N1 Pd1 118.1(2) . . ?
C5 N1 C1 117.7(3) . . ?
C42 N2 Pd2 124.1(2) . . ?
C42 N2 C43 118.3(3) . . ?
C43 N2 Pd2 116.5(2) . . ?
N1 C1 H1 118.5 . . ?
N1 C1 C2 123.0(3) . . ?
C2 C1 H1 118.5 . . ?
C1 C2 H2 120.3 . . ?
C1 C2 C3 119.4(3) . . ?
C3 C2 H2 120.3 . . ?
C2 C3 Se2 121.4(2) . . ?
C4 C3 Se2 121.7(3) . . ?
C4 C3 C2 116.9(3) . . ?
C3 C4 H4 119.9 . . ?
C5 C4 C3 120.3(3) . . ?
C5 C4 H4 119.9 . . ?
N1 C5 C4 122.2(3) . . ?
N1 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C7 C6 P1 117.0(3) . . ?
C11 C6 P1 123.4(3) . . ?
C11 C6 C7 119.3(3) . . ?
C6 C7 H7 120.1 . . ?
C8 C7 C6 119.9(3) . . ?
C8 C7 H7 120.1 . . ?
C7 C8 H8 119.8 . . ?
C9 C8 C7 120.5(4) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 119.9 . . ?
C8 C9 C10 120.2(4) . . ?
C10 C9 H9 119.9 . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 119.9(4) . . ?
C11 C10 H10 120.0 . . ?
C6 C11 C10 120.3(4) . . ?
C6 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C13 C12 P1 119.9(3) . . ?
C17 C12 P1 120.4(3) . . ?
C17 C12 C13 119.6(3) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 C12 120.1(3) . . ?
C14 C13 H13 119.9 . . ?
C13 C14 H14 120.3 . . ?
C15 C14 C13 119.3(3) . . ?
C15 C14 H14 120.3 . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.3(4) . . ?
C16 C15 H15 119.4 . . ?
C15 C16 H16 120.1 . . ?
C15 C16 C17 119.7(4) . . ?
C17 C16 H16 120.1 . . ?
C12 C17 H17 120.0 . . ?
C16 C17 C12 119.9(3) . . ?
C16 C17 H17 120.0 . . ?
P1 C18 Fe1 123.45(17) . . ?
C19 C18 Fe1 69.33(19) . . ?
C19 C18 P1 125.9(3) . . ?
C19 C18 C22 106.6(3) . . ?
C22 C18 Fe1 69.81(19) . . ?
C22 C18 P1 127.4(3) . . ?
Fe1 C19 H19 125.8 . . ?
C18 C19 Fe1 68.97(19) . . ?
C18 C19 H19 126.0 . . ?
C20 C19 Fe1 70.7(2) . . ?
C20 C19 C18 107.9(3) . . ?
C20 C19 H19 126.0 . . ?
Fe1 C20 H20 127.2 . . ?
C19 C20 Fe1 68.7(2) . . ?
C19 C20 H20 125.4 . . ?
C21 C20 Fe1 70.3(2) . . ?
C21 C20 C19 109.1(3) . . ?
C21 C20 H20 125.4 . . ?
Fe1 C21 H21 127.1 . . ?
C20 C21 Fe1 69.5(2) . . ?
C20 C21 H21 126.0 . . ?
C20 C21 C22 108.0(3) . . ?
C22 C21 Fe1 68.9(2) . . ?
C22 C21 H21 126.0 . . ?
Fe1 C22 H22 126.6 . . ?
C18 C22 Fe1 68.48(19) . . ?
C18 C22 H22 125.8 . . ?
C21 C22 Fe1 70.7(2) . . ?
C21 C22 C18 108.4(3) . . ?
C21 C22 H22 125.8 . . ?
P2 C23 Fe1 127.53(17) . . ?
C24 C23 Fe1 70.32(19) . . ?
C24 C23 P2 127.7(3) . . ?
C24 C23 C27 107.6(3) . . ?
C27 C23 Fe1 69.94(19) . . ?
C27 C23 P2 124.6(3) . . ?
Fe1 C24 H24 126.8 . . ?
C23 C24 Fe1 68.25(19) . . ?
C23 C24 H24 126.0 . . ?
C25 C24 Fe1 70.5(2) . . ?
C25 C24 C23 108.0(3) . . ?
C25 C24 H24 126.0 . . ?
Fe1 C25 H25 126.9 . . ?
C24 C25 Fe1 69.1(2) . . ?
C24 C25 H25 125.9 . . ?
C26 C25 Fe1 69.6(2) . . ?
C26 C25 C24 108.2(3) . . ?
C26 C25 H25 125.9 . . ?
Fe1 C26 H26 126.9 . . ?
C25 C26 Fe1 70.2(2) . . ?
C25 C26 H26 125.4 . . ?
C25 C26 C27 109.1(3) . . ?
C27 C26 Fe1 69.0(2) . . ?
C27 C26 H26 125.4 . . ?
Fe1 C27 H27 126.3 . . ?
C23 C27 Fe1 68.47(19) . . ?
C23 C27 H27 126.4 . . ?
C26 C27 Fe1 70.4(2) . . ?
C26 C27 C23 107.1(3) . . ?
C26 C27 H27 126.4 . . ?
C29 C28 P2 123.4(3) . . ?
C29 C28 C33 119.7(3) . . ?
C33 C28 P2 116.9(3) . . ?
C28 C29 H29 120.1 . . ?
C28 C29 C30 119.7(4) . . ?
C30 C29 H29 120.1 . . ?
C29 C30 H30 119.6 . . ?
C31 C30 C29 120.7(4) . . ?
C31 C30 H30 119.6 . . ?
C30 C31 H31 120.3 . . ?
C32 C31 C30 119.3(4) . . ?
C32 C31 H31 120.3 . . ?
C31 C32 H32 119.7 . . ?
C31 C32 C33 120.7(4) . . ?
C33 C32 H32 119.7 . . ?
C28 C33 H33 120.1 . . ?
C32 C33 C28 119.9(4) . . ?
C32 C33 H33 120.1 . . ?
C35 C34 P2 121.2(2) . . ?
C35 C34 C39 119.0(3) . . ?
C39 C34 P2 119.7(3) . . ?
C34 C35 H35 119.7 . . ?
C36 C35 C34 120.7(3) . . ?
C36 C35 H35 119.7 . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.8(3) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 120.0(3) . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 119.7 . . ?
C39 C38 C37 120.6(3) . . ?
C39 C38 H38 119.7 . . ?
C34 C39 H39 120.1 . . ?
C38 C39 C34 119.8(3) . . ?
C38 C39 H39 120.1 . . ?
C41 C40 Se1 120.8(3) . . ?
C44 C40 Se1 122.1(2) . . ?
C44 C40 C41 117.0(3) . . ?
C40 C41 H41 119.9 . . ?
C42 C41 C40 120.1(3) . . ?
C42 C41 H41 119.9 . . ?
N2 C42 C41 122.0(3) . . ?
N2 C42 H42 119.0 . . ?
C41 C42 H42 119.0 . . ?
N2 C43 H43 118.9 . . ?
N2 C43 C44 122.1(3) . . ?
C44 C43 H43 118.9 . . ?
C40 C44 H44 120.1 . . ?
C43 C44 C40 119.7(3) . . ?
C43 C44 H44 120.1 . . ?
C46 C45 P3 121.1(3) . . ?
C46 C45 C50 119.2(3) . . ?
C50 C45 P3 119.5(3) . . ?
C45 C46 H46 119.6 . . ?
C47 C46 C45 120.8(4) . . ?
C47 C46 H46 119.6 . . ?
C46 C47 H47 120.0 . . ?
C48 C47 C46 120.1(4) . . ?
C48 C47 H47 120.0 . . ?
C47 C48 H48 120.1 . . ?
C47 C48 C49 119.8(4) . . ?
C49 C48 H48 120.1 . . ?
C48 C49 H49 119.6 . . ?
C48 C49 C50 120.9(4) . . ?
C50 C49 H49 119.6 . . ?
C45 C50 C49 119.2(4) . . ?
C45 C50 H50 120.4 . . ?
C49 C50 H50 120.4 . . ?
C52 C51 P3 119.6(3) . . ?
C56 C51 P3 120.9(3) . . ?
C56 C51 C52 119.5(3) . . ?
C51 C52 H52 119.8 . . ?
C53 C52 C51 120.4(4) . . ?
C53 C52 H52 119.8 . . ?
C52 C53 H53 119.9 . . ?
C54 C53 C52 120.3(4) . . ?
C54 C53 H53 119.9 . . ?
C53 C54 H54 120.1 . . ?
C53 C54 C55 119.8(4) . . ?
C55 C54 H54 120.1 . . ?
C54 C55 H55 119.7 . . ?
C54 C55 C56 120.7(4) . . ?
C56 C55 H55 119.7 . . ?
C51 C56 H56 120.4 . . ?
C55 C56 C51 119.3(4) . . ?
C55 C56 H56 120.4 . . ?
P3 C57 Fe2 123.60(17) . . ?
C58 C57 Fe2 70.13(19) . . ?
C58 C57 P3 124.6(3) . . ?
C61 C57 Fe2 70.68(19) . . ?
C61 C57 P3 127.5(3) . . ?
C61 C57 C58 107.8(3) . . ?
Fe2 C58 H58 126.4 . . ?
C57 C58 Fe2 68.26(19) . . ?
C57 C58 H58 126.3 . . ?
C59 C58 Fe2 70.6(2) . . ?
C59 C58 C57 107.5(3) . . ?
C59 C58 H58 126.3 . . ?
Fe2 C59 H59 127.2 . . ?
C58 C59 Fe2 68.76(19) . . ?
C58 C59 H59 125.6 . . ?
C60 C59 Fe2 70.1(2) . . ?
C60 C59 C58 108.8(3) . . ?
C60 C59 H59 125.6 . . ?
Fe2 C60 H60 126.9 . . ?
C59 C60 Fe2 69.69(19) . . ?
C59 C60 H60 126.0 . . ?
C59 C60 C61 107.9(3) . . ?
C61 C60 Fe2 68.93(19) . . ?
C61 C60 H60 126.0 . . ?
Fe2 C61 H61 127.0 . . ?
C57 C61 Fe2 68.07(19) . . ?
C57 C61 H61 126.0 . . ?
C60 C61 Fe2 70.44(19) . . ?
C60 C61 C57 108.0(3) . . ?
C60 C61 H61 126.0 . . ?
P4 C62 Fe2 127.38(17) . . ?
C63 C62 Fe2 69.80(19) . . ?
C63 C62 P4 126.9(3) . . ?
C63 C62 C66 106.4(3) . . ?
C66 C62 Fe2 69.76(19) . . ?
C66 C62 P4 126.7(3) . . ?
Fe2 C63 H63 125.6 . . ?
C62 C63 Fe2 68.62(18) . . ?
C62 C63 H63 125.6 . . ?
C64 C63 Fe2 70.9(2) . . ?
C64 C63 C62 108.7(3) . . ?
C64 C63 H63 125.6 . . ?
Fe2 C64 H64 126.0 . . ?
C63 C64 Fe2 68.7(2) . . ?
C63 C64 H64 126.0 . . ?
C63 C64 C65 108.1(3) . . ?
C65 C64 Fe2 69.9(2) . . ?
C65 C64 H64 126.0 . . ?
Fe2 C65 H65 125.7 . . ?
C64 C65 Fe2 70.0(2) . . ?
C64 C65 H65 125.7 . . ?
C64 C65 C66 108.6(3) . . ?
C66 C65 Fe2 68.7(2) . . ?
C66 C65 H65 125.7 . . ?
Fe2 C66 H66 125.9 . . ?
C62 C66 Fe2 68.58(19) . . ?
C62 C66 H66 125.9 . . ?
C65 C66 Fe2 70.9(2) . . ?
C65 C66 C62 108.3(3) . . ?
C65 C66 H66 125.9 . . ?
C68 C67 P4 121.1(3) . . ?
C72 C67 P4 119.8(2) . . ?
C72 C67 C68 119.0(3) . . ?
C67 C68 H68 119.9 . . ?
C69 C68 C67 120.3(3) . . ?
C69 C68 H68 119.9 . . ?
C68 C69 H69 119.9 . . ?
C70 C69 C68 120.1(3) . . ?
C70 C69 H69 119.9 . . ?
C69 C70 H70 120.0 . . ?
C69 C70 C71 119.9(3) . . ?
C71 C70 H70 120.0 . . ?
C70 C71 H71 119.8 . . ?
C72 C71 C70 120.5(3) . . ?
C72 C71 H71 119.8 . . ?
C67 C72 H72 119.9 . . ?
C71 C72 C67 120.2(3) . . ?
C71 C72 H72 119.9 . . ?
C74 C73 P4 117.5(2) . . ?
C78 C73 P4 122.4(2) . . ?
C78 C73 C74 120.1(3) . . ?
C73 C74 H74 120.4 . . ?
C75 C74 C73 119.3(3) . . ?
C75 C74 H74 120.4 . . ?
C74 C75 H75 119.9 . . ?
C76 C75 C74 120.2(3) . . ?
C76 C75 H75 119.9 . . ?
C75 C76 H76 119.9 . . ?
C75 C76 C77 120.2(3) . . ?
C77 C76 H76 119.9 . . ?
C76 C77 H77 119.9 . . ?
C78 C77 C76 120.2(3) . . ?
C78 C77 H77 119.9 . . ?
C73 C78 H78 120.0 . . ?
C77 C78 C73 120.0(3) . . ?
C77 C78 H78 120.0 . . ?
H1SA C1S H1SB 108.0 . . ?
Cl2S C1S H1SA 109.4 . . ?
Cl2S C1S H1SB 109.4 . . ?
Cl2S C1S Cl3S 111.3(2) . . ?
Cl3S C1S H1SA 109.4 . . ?
Cl3S C1S H1SB 109.4 . . ?
O2T S1T C5T 103.52(18) . . ?
O3T S1T O2T 115.15(19) . . ?
O3T S1T C5T 103.0(2) . . ?
O4T S1T O2T 114.49(19) . . ?
O4T S1T O3T 114.6(2) . . ?
O4T S1T C5T 103.91(19) . . ?
F6T C5T S1T 110.9(3) . . ?
F7T C5T S1T 111.6(3) . . ?
F7T C5T F6T 108.0(3) . . ?
F7T C5T F8T 107.8(4) . . ?
F8T C5T S1T 111.5(3) . . ?
F8T C5T F6T 106.9(3) . . ?
O10T S9T C13T 104.1(4) . . ?
O11T S9T O10T 115.2(5) . . ?
O11T S9T C13T 102.4(3) . . ?
O12T S9T O10T 114.6(5) . . ?
O12T S9T O11T 115.2(3) . . ?
O12T S9T C13T 103.0(3) . . ?
F14T C13T S9T 111.4(4) . . ?
F14T C13T F15T 107.5(5) . . ?
F15T C13T S9T 111.3(4) . . ?
F16T C13T S9T 111.1(4) . . ?
F16T C13T F14T 107.4(5) . . ?
F16T C13T F15T 107.9(5) . . ?
O10U S9U C13U 104.1(15) . . ?
O11U S9U O10U 114.3(16) . . ?
O11U S9U C13U 106.7(11) . . ?
O12U S9U O10U 114.9(16) . . ?
O12U S9U O11U 112.7(11) . . ?
O12U S9U C13U 102.6(8) . . ?
F14U C13U S9U 107.6(13) . . ?
F15U C13U S9U 111.1(14) . . ?
F15U C13U F14U 108.2(15) . . ?
F15U C13U F16U 109.8(14) . . ?
F16U C13U S9U 110.5(11) . . ?
F16U C13U F14U 109.5(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 Se1 C40 C41 -125.2(2) . . . . ?
Pd1 Se1 C40 C44 54.3(3) . . . . ?
Pd1 P1 C6 C7 64.7(3) . . . . ?
Pd1 P1 C6 C11 -108.2(3) . . . . ?
Pd1 P1 C12 C13 163.4(2) . . . . ?
Pd1 P1 C12 C17 -13.3(3) . . . . ?
Pd1 P1 C18 Fe1 48.5(2) . . . . ?
Pd1 P1 C18 C19 -39.0(3) . . . . ?
Pd1 P1 C18 C22 137.6(3) . . . . ?
Pd1 P2 C23 Fe1 25.9(3) . . . . ?
Pd1 P2 C23 C24 119.2(3) . . . . ?
Pd1 P2 C23 C27 -64.3(3) . . . . ?
Pd1 P2 C28 C29 123.0(3) . . . . ?
Pd1 P2 C28 C33 -54.3(3) . . . . ?
Pd1 P2 C34 C35 -0.3(3) . . . . ?
Pd1 P2 C34 C39 176.9(2) . . . . ?
Pd1 N1 C1 C2 -157.9(3) . . . . ?
Pd1 N1 C5 C4 157.2(3) . . . . ?
Pd2 P3 C45 C46 -90.1(3) . . . . ?
Pd2 P3 C45 C50 84.8(3) . . . . ?
Pd2 P3 C51 C52 -11.6(3) . . . . ?
Pd2 P3 C51 C56 167.3(3) . . . . ?
Pd2 P3 C57 Fe2 54.4(2) . . . . ?
Pd2 P3 C57 C58 -33.5(3) . . . . ?
Pd2 P3 C57 C61 145.0(3) . . . . ?
Pd2 P4 C62 Fe2 19.9(3) . . . . ?
Pd2 P4 C62 C63 111.6(3) . . . . ?
Pd2 P4 C62 C66 -71.7(3) . . . . ?
Pd2 P4 C67 C68 -11.7(3) . . . . ?
Pd2 P4 C67 C72 163.5(2) . . . . ?
Pd2 P4 C73 C74 -44.7(3) . . . . ?
Pd2 P4 C73 C78 136.8(3) . . . . ?
Pd2 N2 C42 C41 -161.6(2) . . . . ?
Pd2 N2 C43 C44 162.9(2) . . . . ?
Se1 C40 C41 C42 172.2(2) . . . . ?
Se1 C40 C44 C43 -171.9(2) . . . . ?
Se2 C3 C4 C5 -174.4(2) . . . . ?
Fe1 C18 C19 C20 60.3(2) . . . . ?
Fe1 C18 C22 C21 -59.7(3) . . . . ?
Fe1 C19 C20 C21 58.8(3) . . . . ?
Fe1 C20 C21 C22 58.3(3) . . . . ?
Fe1 C21 C22 C18 58.3(2) . . . . ?
Fe1 C23 C24 C25 -59.6(2) . . . . ?
Fe1 C23 C27 C26 60.1(2) . . . . ?
Fe1 C24 C25 C26 -58.8(3) . . . . ?
Fe1 C25 C26 C27 -58.1(2) . . . . ?
Fe1 C26 C27 C23 -58.8(2) . . . . ?
Fe2 C57 C58 C59 60.0(2) . . . . ?
Fe2 C57 C61 C60 -59.3(2) . . . . ?
Fe2 C58 C59 C60 58.8(2) . . . . ?
Fe2 C59 C60 C61 58.5(2) . . . . ?
Fe2 C60 C61 C57 57.9(2) . . . . ?
Fe2 C62 C63 C64 -59.8(2) . . . . ?
Fe2 C62 C66 C65 60.0(2) . . . . ?
Fe2 C63 C64 C65 -59.0(2) . . . . ?
Fe2 C64 C65 C66 -57.9(2) . . . . ?
Fe2 C65 C66 C62 -58.6(2) . . . . ?
P1 C6 C7 C8 -174.1(3) . . . . ?
P1 C6 C11 C10 173.3(3) . . . . ?
P1 C12 C13 C14 -177.8(3) . . . . ?
P1 C12 C17 C16 178.2(3) . . . . ?
P1 C18 C19 Fe1 117.0(3) . . . . ?
P1 C18 C19 C20 177.3(3) . . . . ?
P1 C18 C22 Fe1 -117.3(3) . . . . ?
P1 C18 C22 C21 -176.9(3) . . . . ?
P2 C23 C24 Fe1 -122.8(3) . . . . ?
P2 C23 C24 C25 177.7(3) . . . . ?
P2 C23 C27 Fe1 122.4(3) . . . . ?
P2 C23 C27 C26 -177.5(2) . . . . ?
P2 C28 C29 C30 -178.6(3) . . . . ?
P2 C28 C33 C32 178.8(3) . . . . ?
P2 C34 C35 C36 179.6(3) . . . . ?
P2 C34 C39 C38 179.6(3) . . . . ?
P3 C45 C46 C47 175.8(3) . . . . ?
P3 C45 C50 C49 -175.9(3) . . . . ?
P3 C51 C52 C53 -179.4(3) . . . . ?
P3 C51 C56 C55 180.0(3) . . . . ?
P3 C57 C58 Fe2 117.7(3) . . . . ?
P3 C57 C58 C59 177.8(2) . . . . ?
P3 C57 C61 Fe2 -118.0(3) . . . . ?
P3 C57 C61 C60 -177.4(2) . . . . ?
P4 C62 C63 Fe2 -122.2(3) . . . . ?
P4 C62 C63 C64 178.0(2) . . . . ?
P4 C62 C66 Fe2 122.2(3) . . . . ?
P4 C62 C66 C65 -177.8(3) . . . . ?
P4 C67 C68 C69 174.0(3) . . . . ?
P4 C67 C72 C71 -174.7(3) . . . . ?
P4 C73 C74 C75 -176.6(3) . . . . ?
P4 C73 C78 C77 177.8(3) . . . . ?
N1 C1 C2 C3 1.5(5) . . . . ?
N2 C43 C44 C40 -1.1(5) . . . . ?
C1 N1 C5 C4 -6.0(5) . . . . ?
C1 C2 C3 Se2 173.1(2) . . . . ?
C1 C2 C3 C4 -6.0(5) . . . . ?
C2 C3 C4 C5 4.7(5) . . . . ?
C3 C4 C5 N1 1.3(5) . . . . ?
C5 N1 C1 C2 4.6(5) . . . . ?
C6 P1 C12 C13 48.0(3) . . . . ?
C6 P1 C12 C17 -128.7(3) . . . . ?
C6 P1 C18 Fe1 163.6(2) . . . . ?
C6 P1 C18 C19 76.1(3) . . . . ?
C6 P1 C18 C22 -107.3(3) . . . . ?
C6 C7 C8 C9 0.6(6) . . . . ?
C7 C6 C11 C10 0.6(6) . . . . ?
C7 C8 C9 C10 0.1(6) . . . . ?
C8 C9 C10 C11 -0.5(7) . . . . ?
C9 C10 C11 C6 0.1(7) . . . . ?
C11 C6 C7 C8 -1.0(5) . . . . ?
C12 P1 C6 C7 -170.7(3) . . . . ?
C12 P1 C6 C11 16.5(3) . . . . ?
C12 P1 C18 Fe1 -85.6(2) . . . . ?
C12 P1 C18 C19 -173.1(3) . . . . ?
C12 P1 C18 C22 3.5(3) . . . . ?
C12 C13 C14 C15 -0.3(6) . . . . ?
C13 C12 C17 C16 1.5(5) . . . . ?
C13 C14 C15 C16 1.2(6) . . . . ?
C14 C15 C16 C17 -0.8(6) . . . . ?
C15 C16 C17 C12 -0.6(5) . . . . ?
C17 C12 C13 C14 -1.1(5) . . . . ?
C18 P1 C6 C7 -60.3(3) . . . . ?
C18 P1 C6 C11 126.8(3) . . . . ?
C18 P1 C12 C13 -62.2(3) . . . . ?
C18 P1 C12 C17 121.1(3) . . . . ?
C18 C19 C20 Fe1 -59.2(2) . . . . ?
C18 C19 C20 C21 -0.4(4) . . . . ?
C19 C18 C22 Fe1 59.9(2) . . . . ?
C19 C18 C22 C21 0.2(4) . . . . ?
C19 C20 C21 Fe1 -57.8(3) . . . . ?
C19 C20 C21 C22 0.5(4) . . . . ?
C20 C21 C22 Fe1 -58.7(3) . . . . ?
C20 C21 C22 C18 -0.4(4) . . . . ?
C22 C18 C19 Fe1 -60.2(2) . . . . ?
C22 C18 C19 C20 0.1(4) . . . . ?
C23 P2 C28 C29 -103.9(3) . . . . ?
C23 P2 C28 C33 78.8(3) . . . . ?
C23 P2 C34 C35 -129.1(3) . . . . ?
C23 P2 C34 C39 48.1(3) . . . . ?
C23 C24 C25 Fe1 58.2(2) . . . . ?
C23 C24 C25 C26 -0.7(4) . . . . ?
C24 C23 C27 Fe1 -60.5(2) . . . . ?
C24 C23 C27 C26 -0.5(4) . . . . ?
C24 C25 C26 Fe1 58.5(2) . . . . ?
C24 C25 C26 C27 0.4(4) . . . . ?
C25 C26 C27 Fe1 58.9(3) . . . . ?
C25 C26 C27 C23 0.0(4) . . . . ?
C27 C23 C24 Fe1 60.3(2) . . . . ?
C27 C23 C24 C25 0.7(4) . . . . ?
C28 P2 C23 Fe1 -102.1(2) . . . . ?
C28 P2 C23 C24 -8.8(3) . . . . ?
C28 P2 C23 C27 167.7(3) . . . . ?
C28 P2 C34 C35 123.1(3) . . . . ?
C28 P2 C34 C39 -59.6(3) . . . . ?
C28 C29 C30 C31 0.3(6) . . . . ?
C29 C28 C33 C32 1.4(5) . . . . ?
C29 C30 C31 C32 0.7(6) . . . . ?
C30 C31 C32 C33 -0.6(6) . . . . ?
C31 C32 C33 C28 -0.4(6) . . . . ?
C33 C28 C29 C30 -1.3(5) . . . . ?
C34 P2 C23 Fe1 146.2(2) . . . . ?
C34 P2 C23 C24 -120.5(3) . . . . ?
C34 P2 C23 C27 56.0(3) . . . . ?
C34 P2 C28 C29 2.0(3) . . . . ?
C34 P2 C28 C33 -175.3(3) . . . . ?
C34 C35 C36 C37 -0.3(5) . . . . ?
C35 C34 C39 C38 -3.1(5) . . . . ?
C35 C36 C37 C38 -1.0(5) . . . . ?
C36 C37 C38 C39 0.2(5) . . . . ?
C37 C38 C39 C34 1.8(5) . . . . ?
C39 C34 C35 C36 2.3(5) . . . . ?
C40 C41 C42 N2 0.4(5) . . . . ?
C41 C40 C44 C43 7.6(5) . . . . ?
C42 N2 C43 C44 -5.9(5) . . . . ?
C43 N2 C42 C41 6.3(5) . . . . ?
C44 C40 C41 C42 -7.3(5) . . . . ?
C45 P3 C51 C52 -132.7(3) . . . . ?
C45 P3 C51 C56 46.1(3) . . . . ?
C45 P3 C57 Fe2 177.44(19) . . . . ?
C45 P3 C57 C58 89.6(3) . . . . ?
C45 P3 C57 C61 -92.0(3) . . . . ?
C45 C46 C47 C48 -0.8(6) . . . . ?
C46 C45 C50 C49 -0.9(5) . . . . ?
C46 C47 C48 C49 0.9(6) . . . . ?
C47 C48 C49 C50 -1.0(6) . . . . ?
C48 C49 C50 C45 1.0(6) . . . . ?
C50 C45 C46 C47 0.8(5) . . . . ?
C51 P3 C45 C46 31.6(3) . . . . ?
C51 P3 C45 C50 -153.5(3) . . . . ?
C51 P3 C57 Fe2 -72.6(2) . . . . ?
C51 P3 C57 C58 -160.5(3) . . . . ?
C51 P3 C57 C61 17.9(3) . . . . ?
C51 C52 C53 C54 -0.8(6) . . . . ?
C52 C51 C56 C55 -1.1(5) . . . . ?
C52 C53 C54 C55 -0.7(7) . . . . ?
C53 C54 C55 C56 1.2(7) . . . . ?
C54 C55 C56 C51 -0.3(6) . . . . ?
C56 C51 C52 C53 1.7(5) . . . . ?
C57 P3 C45 C46 143.5(3) . . . . ?
C57 P3 C45 C50 -41.6(3) . . . . ?
C57 P3 C51 C52 118.1(3) . . . . ?
C57 P3 C51 C56 -63.1(3) . . . . ?
C57 C58 C59 Fe2 -58.5(2) . . . . ?
C57 C58 C59 C60 0.2(4) . . . . ?
C58 C57 C61 Fe2 60.6(2) . . . . ?
C58 C57 C61 C60 1.2(4) . . . . ?
C58 C59 C60 Fe2 -58.0(2) . . . . ?
C58 C59 C60 C61 0.5(4) . . . . ?
C59 C60 C61 Fe2 -59.0(2) . . . . ?
C59 C60 C61 C57 -1.1(4) . . . . ?
C61 C57 C58 Fe2 -60.9(2) . . . . ?
C61 C57 C58 C59 -0.9(4) . . . . ?
C62 P4 C67 C68 -143.3(3) . . . . ?
C62 P4 C67 C72 31.9(3) . . . . ?
C62 P4 C73 C74 87.2(3) . . . . ?
C62 P4 C73 C78 -91.4(3) . . . . ?
C62 C63 C64 Fe2 58.4(2) . . . . ?
C62 C63 C64 C65 -0.6(4) . . . . ?
C63 C62 C66 Fe2 -60.5(2) . . . . ?
C63 C62 C66 C65 -0.5(4) . . . . ?
C63 C64 C65 Fe2 58.2(2) . . . . ?
C63 C64 C65 C66 0.3(4) . . . . ?
C64 C65 C66 Fe2 58.7(2) . . . . ?
C64 C65 C66 C62 0.1(4) . . . . ?
C66 C62 C63 Fe2 60.5(2) . . . . ?
C66 C62 C63 C64 0.7(4) . . . . ?
C67 P4 C62 Fe2 144.0(2) . . . . ?
C67 P4 C62 C63 -124.3(3) . . . . ?
C67 P4 C62 C66 52.5(3) . . . . ?
C67 P4 C73 C74 -167.8(3) . . . . ?
C67 P4 C73 C78 13.6(3) . . . . ?
C67 C68 C69 C70 0.8(5) . . . . ?
C68 C67 C72 C71 0.5(5) . . . . ?
C68 C69 C70 C71 0.2(5) . . . . ?
C69 C70 C71 C72 -0.9(5) . . . . ?
C70 C71 C72 C67 0.5(5) . . . . ?
C72 C67 C68 C69 -1.2(5) . . . . ?
C73 P4 C62 Fe2 -103.5(2) . . . . ?
C73 P4 C62 C63 -11.8(3) . . . . ?
C73 P4 C62 C66 165.0(3) . . . . ?
C73 P4 C67 C68 110.3(3) . . . . ?
C73 P4 C67 C72 -74.6(3) . . . . ?
C73 C74 C75 C76 -1.6(5) . . . . ?
C74 C73 C78 C77 -0.7(5) . . . . ?
C74 C75 C76 C77 -0.2(5) . . . . ?
C75 C76 C77 C78 1.5(6) . . . . ?
C76 C77 C78 C73 -1.1(5) . . . . ?
C78 C73 C74 C75 2.0(5) . . . . ?
O2T S1T C5T F6T 59.6(3) . . . . ?
O2T S1T C5T F7T 180.0(3) . . . . ?
O2T S1T C5T F8T -59.4(3) . . . . ?
O3T S1T C5T F6T 179.8(3) . . . . ?
O3T S1T C5T F7T -59.7(4) . . . . ?
O3T S1T C5T F8T 60.8(4) . . . . ?
O4T S1T C5T F6T -60.3(3) . . . . ?
O4T S1T C5T F7T 60.1(4) . . . . ?
O4T S1T C5T F8T -179.3(3) . . . . ?
O10T S9T C13T F14T 173.9(6) . . . . ?
O10T S9T C13T F15T 53.8(6) . . . . ?
O10T S9T C13T F16T -66.4(6) . . . . ?
O11T S9T C13T F14T -65.8(5) . . . . ?
O11T S9T C13T F15T 174.1(4) . . . . ?
O11T S9T C13T F16T 53.9(5) . . . . ?
O12T S9T C13T F14T 54.0(5) . . . . ?
O12T S9T C13T F15T -66.1(4) . . . . ?
O12T S9T C13T F16T 173.7(5) . . . . ?
O10U S9U C13U F14U 177.1(19) . . . . ?
O10U S9U C13U F15U 59(2) . . . . ?
O10U S9U C13U F16U -63.4(19) . . . . ?
O11U S9U C13U F14U -61.7(16) . . . . ?
O11U S9U C13U F15U -180.0(14) . . . . ?
O11U S9U C13U F16U 57.8(14) . . . . ?
O12U S9U C13U F14U 57.0(15) . . . . ?
O12U S9U C13U F15U -61.3(15) . . . . ?
O12U S9U C13U F16U 176.5(12) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_sdb71ba
_database_code_depnum_ccdc_archive 'CCDC 2031173'
loop_
_audit_author_name
_audit_author_address
'Nattamai Bhuvanesh'
;Department of Chemistry, Texas A and M University
United States of America
;
_audit_update_record             
;
2020-09-09 deposited with the CCDC.	2021-04-12 downloaded from the CCDC.
;
_audit_creation_date             2019-10-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C156 H128 Fe4 N4 P8 Pd4 Se4, 4(C F3 O3 S)'
_chemical_formula_sum            'C160 H128 F12 Fe4 N4 O12 P8 Pd4 S4 Se4'
_chemical_formula_weight         3867.50
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd 0.1215 3.9337 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 '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      tetragonal
_space_group_IT_number           130
_space_group_name_H-M_alt        'P 4/n c c'
_space_group_name_Hall           '-P 4a 2ac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y, -x, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
'-y-1/2, -x-1/2, z-1/2'
'y, x, z-1/2'

_cell_length_a                   28.0952(5)
_cell_length_b                   28.0952(5)
_cell_length_c                   22.2553(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     17567.0(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9983
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      65.020
_cell_measurement_theta_min      3.146
_shelx_estimated_absorpt_T_max   0.823
_shelx_estimated_absorpt_T_min   0.414
_exptl_absorpt_coefficient_mu    8.436
_exptl_absorpt_correction_T_max  0.3456
_exptl_absorpt_correction_T_min  0.1938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1032 before and 0.0643 after correction. The Ratio of minimum to maximum transmission is 0.5608. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             7712
_exptl_crystal_size_max          0.127
_exptl_crystal_size_mid          0.032
_exptl_crystal_size_min          0.024
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_unetI/netI     0.0106
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            474756
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        65.117
_diffrn_reflns_theta_max         65.117
_diffrn_reflns_theta_min         3.146
_diffrn_ambient_temperature      110.0
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker PHOTON-II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6308
_reflns_number_total             7494
_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       
'SAINT V8.38 Bruker AXS Inc., Madison, WI, USA.'
_computing_data_collection       ?
_computing_data_reduction        
'SAINT V8.38 Bruker AXS Inc., Madison, WI, USA.'
_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    ?
_refine_diff_density_max         0.944
_refine_diff_density_min         -0.850
_refine_diff_density_rms         0.099
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     562
_refine_ls_number_reflns         7494
_refine_ls_number_restraints     495
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0466
_refine_ls_restrained_S_all      1.095
_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)+(0.0342P)²+95.2107P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1036
_refine_ls_wR_factor_ref         0.1149
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C5C-F8C \\sim C5C-F7C \\sim C5C-F6C
 with sigma of 0.02
 F8C-F7C \\sim F7C-F6C \\sim F6C-F8C
 with sigma of 0.04
 O4C-O3C \\sim O3C-O2C \\sim O4C-O2C
 with sigma of 0.04
 C5C-O4C \\sim C5C-O3C \\sim C5C-O2C
 with sigma of 0.04
 C5D-F8D \\sim C5D-F7D \\sim C5D-F6D
 with sigma of 0.02
 F8D-F7D \\sim F7D-F6D \\sim F6D-F8D
 with sigma of 0.04
 S1D-F8D \\sim S1D-F7D \\sim S1D-F6D
 with sigma of 0.04
 S1D-O4D \\sim S1D-O3D \\sim S1D-O2D
 with sigma of 0.02
 O4D-O3D \\sim O3D-O2D \\sim O4D-O2D
 with sigma of 0.04
 C5D-O4D \\sim C5D-O3D \\sim C5D-O2D
 with sigma of 0.04
 C1B-F1 \\sim C1B-F2 \\sim C1B-F6
 with sigma of 0.02
 F1-F2 \\sim F2-F6 \\sim F6-F1
 with sigma of 0.04
 S6-F1 \\sim S6-F2 \\sim S6-F6
 with sigma of 0.04
 S6-O1 \\sim S6-O3 \\sim S6-O4
 with sigma of 0.02
 O1-O3 \\sim O3-O4 \\sim O1-O4
 with sigma of 0.04
 C1B-O1 \\sim C1B-O3 \\sim C1B-O4
 with sigma of 0.04
3. Uiso/Uaniso restraints and constraints
C5D \\sim F8D \\sim F7D \\sim F6D \\sim S1D \\sim O4D \\sim O3D \\sim O2D:
within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C1B \\sim F1 \\sim F2 \\sim F6 \\sim S6 \\sim O1 \\sim O3 \\sim O4: within 2A
with sigma of 0.04 and sigma for terminal atoms of 0.08
O2C \\sim S1C \\sim O3C \\sim O4C \\sim C5C \\sim F6C \\sim F7C \\sim F8C \\sim
O2D \\sim C5D \\sim F8D \\sim F7D \\sim F6D \\sim S1D \\sim O4D \\sim O3D \\sim
F1 \\sim C1B \\sim F2 \\sim F6 \\sim S6 \\sim O1 \\sim O3 \\sim O4: within 2A
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(S1D) = Uanis(S1C)
Uanis(C5C) = Uanis(C5D)
Uanis(O2D) = Uanis(O2C)
Uanis(O4C) = Uanis(O3D)
Uanis(F6D) = Uanis(F7C)
Uanis(F8D) = Uanis(F8C)
Uanis(O4) = Uanis(O1) = Uanis(O3)
Uanis(F2) = Uanis(F6) = Uanis(F1)
4. Rigid body (RIGU) restrains
 C5D, F8D, F7D, F6D, S1D, O4D, O3D, O2D
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C1B, F1, F2, F6, S6, O1, O3, O4
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O2C, S1C, O3C, O4C, C5C, F6C, F7C, F8C, O2D, C5D, F8D, F7D, F6D, S1D, O4D, O3D
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 F1, C1B, F2, F6, S6, O1, O3, O4
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
5. Others
 Fixed Sof: S1C(0.5) O2C(0.5) O3C(0.5) O4C(0.5) C5C(0.5) F6C(0.5) F7C(0.5)
 F8C(0.5) C5D(0.25) F8D(0.25) F7D(0.25) F6D(0.25) S1D(0.25) O4D(0.25) O3D(0.25)
 O2D(0.25) C1B(0.25) F1(0.25) F2(0.25) F6(0.25) S6(0.25) O1(0.25) O3(0.25)
 O4(0.25)
6.a Aromatic/amide H refined with riding coordinates:
 C2AA(H2AA), C3(H3), C4(H4), C5(H5), C7(H7), C8(H8), C9(H9), C10(H10),
 C12(H12), C13(H13), C14(H14), C15(H15), C17(H17), C18(H18), C19(H19), C20(H20),
  C21(H21), C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C29(H29),
 C30(H30), C31(H31), C32(H32), C33(H33), C35(H35), C36(H36), C37(H37), C38(H38),
  C39(H39)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.75198(2) 0.43945(2) -0.02500(2) 0.02859(11) Uani 1 1 d . . . . .
Se1 Se 0.73220(2) 0.38410(2) -0.10802(2) 0.03387(14) Uani 1 1 d . . . . .
Fe1 Fe 0.71344(3) 0.58358(3) 0.02536(3) 0.0353(2) Uani 1 1 d . . . . .
P2 P 0.71885(4) 0.49673(4) -0.08400(5) 0.0318(3) Uani 1 1 d . . . . .
P1 P 0.77908(4) 0.48622(4) 0.05471(5) 0.0315(3) Uani 1 1 d . . . . .
N1 N 0.61890(14) 0.28668(14) -0.01521(16) 0.0317(9) Uani 1 1 d . . . . .
C1 C 0.68897(17) 0.34366(17) -0.06694(19) 0.0314(10) Uani 1 1 d . . . . .
C2AA C 0.68203(17) 0.29703(17) -0.0856(2) 0.0333(10) Uani 1 1 d . . . . .
H2AA H 0.701333 0.283823 -0.116406 0.040 Uiso 1 1 calc R . . . .
C3 C 0.64704(17) 0.27015(18) -0.0591(2) 0.0347(11) Uani 1 1 d . . . . .
H3 H 0.642588 0.238354 -0.072465 0.042 Uiso 1 1 calc R . . . .
C4 C 0.62682(18) 0.33095(18) 0.0051(2) 0.0351(11) Uani 1 1 d . . . . .
H4 H 0.608077 0.342556 0.037445 0.042 Uiso 1 1 calc R . . . .
C5 C 0.66082(17) 0.35992(18) -0.0191(2) 0.0335(11) Uani 1 1 d . . . . .
H5 H 0.665426 0.391060 -0.003466 0.040 Uiso 1 1 calc R . . . .
C6 C 0.71253(18) 0.55824(17) -0.0595(2) 0.0327(10) Uani 1 1 d . . . . .
C7 C 0.7512(2) 0.59119(17) -0.0522(2) 0.0365(11) Uani 1 1 d . . . . .
H7 H 0.784069 0.584404 -0.057596 0.044 Uiso 1 1 calc R . . . .
C8 C 0.7315(2) 0.63556(19) -0.0354(2) 0.0443(13) Uani 1 1 d . . . . .
H8 H 0.748973 0.663839 -0.027714 0.053 Uiso 1 1 calc R . . . .
C9 C 0.6815(2) 0.63094(19) -0.0321(2) 0.0422(13) Uani 1 1 d . . . . .
H9 H 0.659825 0.655486 -0.021349 0.051 Uiso 1 1 calc R . . . .
C10 C 0.66890(19) 0.58329(18) -0.0474(2) 0.0380(11) Uani 1 1 d . . . . .
H10 H 0.637636 0.570506 -0.049336 0.046 Uiso 1 1 calc R . . . .
C11 C 0.74303(18) 0.53505(17) 0.0806(2) 0.0329(11) Uani 1 1 d . . . . .
C12 C 0.7580(2) 0.58181(19) 0.0977(2) 0.0434(13) Uani 1 1 d . . . . .
H12 H 0.789889 0.592921 0.098907 0.052 Uiso 1 1 calc R . . . .
C13 C 0.7170(2) 0.6086(2) 0.1124(2) 0.0501(15) Uani 1 1 d . . . . .
H13 H 0.716848 0.640961 0.124828 0.060 Uiso 1 1 calc R . . . .
C14 C 0.6766(2) 0.5796(2) 0.1057(2) 0.0465(13) Uani 1 1 d . . . . .
H14 H 0.644643 0.588804 0.113250 0.056 Uiso 1 1 calc R . . . .
C15 C 0.69193(18) 0.53390(19) 0.0856(2) 0.0381(12) Uani 1 1 d . . . . .
H15 H 0.672007 0.507428 0.077117 0.046 Uiso 1 1 calc R . . . .
C16 C 0.75388(18) 0.50597(18) -0.1516(2) 0.0349(11) Uani 1 1 d . . . . .
C17 C 0.7419(2) 0.5432(2) -0.1903(2) 0.0454(13) Uani 1 1 d . . . . .
H17 H 0.714978 0.562666 -0.182177 0.054 Uiso 1 1 calc R . . . .
C18 C 0.7696(2) 0.5515(2) -0.2408(2) 0.0512(15) Uani 1 1 d . . . . .
H18 H 0.760955 0.576280 -0.267717 0.061 Uiso 1 1 calc R . . . .
C19 C 0.8094(2) 0.5247(2) -0.2525(2) 0.0514(15) Uani 1 1 d . . . . .
H19 H 0.828317 0.531137 -0.286919 0.062 Uiso 1 1 calc R . . . .
C20 C 0.8217(2) 0.4882(2) -0.2138(2) 0.0449(13) Uani 1 1 d . . . . .
H20 H 0.849218 0.469579 -0.221505 0.054 Uiso 1 1 calc R . . . .
C21 C 0.79366(19) 0.47878(18) -0.1638(2) 0.0388(12) Uani 1 1 d . . . . .
H21 H 0.801974 0.453366 -0.137631 0.047 Uiso 1 1 calc R . . . .
C22 C 0.65852(17) 0.48203(17) -0.1080(2) 0.0355(11) Uani 1 1 d . . . . .
C23 C 0.6452(2) 0.47977(19) -0.1683(3) 0.0447(13) Uani 1 1 d . . . . .
H23 H 0.668199 0.484753 -0.198953 0.054 Uiso 1 1 calc R . . . .
C24 C 0.5986(2) 0.4703(2) -0.1833(3) 0.0542(15) Uani 1 1 d . . . . .
H24 H 0.589669 0.469437 -0.224481 0.065 Uiso 1 1 calc R . . . .
C25 C 0.5649(2) 0.4622(2) -0.1401(3) 0.0553(16) Uani 1 1 d . . . . .
H25 H 0.532952 0.455390 -0.151239 0.066 Uiso 1 1 calc R . . . .
C26 C 0.5775(2) 0.46381(19) -0.0803(3) 0.0489(14) Uani 1 1 d . . . . .
H26 H 0.554237 0.458207 -0.050046 0.059 Uiso 1 1 calc R . . . .
C27 C 0.62431(18) 0.47371(19) -0.0643(2) 0.0414(12) Uani 1 1 d . . . . .
H27 H 0.632955 0.474795 -0.023060 0.050 Uiso 1 1 calc R . . . .
C28 C 0.83712(18) 0.51183(18) 0.0386(2) 0.0375(11) Uani 1 1 d . . . . .
C29 C 0.8646(2) 0.53113(19) 0.0852(3) 0.0436(13) Uani 1 1 d . . . . .
H29 H 0.852314 0.532465 0.124958 0.052 Uiso 1 1 calc R . . . .
C30 C 0.9098(2) 0.5482(2) 0.0729(3) 0.0557(16) Uani 1 1 d . . . . .
H30 H 0.928626 0.561473 0.104234 0.067 Uiso 1 1 calc R . . . .
C31 C 0.9276(2) 0.5460(2) 0.0150(3) 0.0566(16) Uani 1 1 d . . . . .
H31 H 0.958661 0.557709 0.006987 0.068 Uiso 1 1 calc R . . . .
C32 C 0.9010(2) 0.5273(2) -0.0313(3) 0.0527(15) Uani 1 1 d . . . . .
H32 H 0.913450 0.526343 -0.070911 0.063 Uiso 1 1 calc R . . . .
C33 C 0.85538(19) 0.5095(2) -0.0194(2) 0.0436(13) Uani 1 1 d . . . . .
H33 H 0.836982 0.495941 -0.050849 0.052 Uiso 1 1 calc R . . . .
C34 C 0.78912(17) 0.45115(17) 0.1225(2) 0.0324(10) Uani 1 1 d . . . . .
C35 C 0.75083(19) 0.44169(17) 0.1608(2) 0.0362(11) Uani 1 1 d . . . . .
H35 H 0.720435 0.455197 0.153158 0.043 Uiso 1 1 calc R . . . .
C36 C 0.7578(2) 0.4123(2) 0.2103(2) 0.0455(13) Uani 1 1 d . . . . .
H36 H 0.732032 0.406238 0.236925 0.055 Uiso 1 1 calc R . . . .
C37 C 0.8014(2) 0.3917(2) 0.2214(2) 0.0434(13) Uani 1 1 d . . . . .
H37 H 0.805669 0.371515 0.255261 0.052 Uiso 1 1 calc R . . . .
C38 C 0.83884(19) 0.40074(19) 0.1830(2) 0.0411(12) Uani 1 1 d . . . . .
H38 H 0.868960 0.386569 0.190455 0.049 Uiso 1 1 calc R . . . .
C39 C 0.83314(18) 0.42995(17) 0.1339(2) 0.0342(11) Uani 1 1 d . . . . .
H39 H 0.859225 0.435723 0.107781 0.041 Uiso 1 1 calc R . . . .
S1C S 0.91896(12) 0.39467(13) -0.13412(16) 0.0599(7) Uani 0.5 1 d . U P A -1
O2C O 0.8799(3) 0.4273(5) -0.1175(6) 0.063(2) Uani 0.5 1 d D U P A -1
O3C O 0.9113(3) 0.3702(4) -0.1869(4) 0.077(3) Uani 0.5 1 d D U P A -1
O4C O 0.9355(5) 0.3665(4) -0.0836(4) 0.071(2) Uani 0.5 1 d D U P A -1
C5C C 0.9648(5) 0.4341(5) -0.1453(5) 0.0671(17) Uani 0.5 1 d D U P A -1
F6C F 0.9774(3) 0.4533(4) -0.0896(5) 0.103(3) Uani 0.5 1 d D U P A -1
F7C F 0.9551(3) 0.4710(4) -0.1821(5) 0.084(2) Uani 0.5 1 d D U P A -1
F8C F 1.0047(5) 0.4169(5) -0.1726(8) 0.080(2) Uani 0.5 1 d D U P A -1
C5D C 0.9641(8) 0.4299(7) -0.1736(13) 0.0671(17) Uani 0.25 1 d D U P B -2
F8D F 1.0057(10) 0.4065(11) -0.1752(17) 0.080(2) Uani 0.25 1 d D U P B -2
F7D F 0.9358(6) 0.4137(6) -0.2173(7) 0.080(3) Uani 0.25 1 d D U P B -2
F6D F 0.9716(7) 0.4761(7) -0.1651(11) 0.084(2) Uani 0.25 1 d D U P B -2
S1D S 0.9365(2) 0.4113(3) -0.1027(3) 0.0599(7) Uani 0.25 1 d D U P B -2
O4D O 0.9674(6) 0.4224(8) -0.0616(8) 0.076(4) Uani 0.25 1 d D U P B -2
O3D O 0.9336(10) 0.3629(7) -0.1072(9) 0.071(2) Uani 0.25 1 d D U P B -2
O2D O 0.8928(7) 0.4314(11) -0.1059(13) 0.063(2) Uani 0.25 1 d D U P B -2
C1B C 0.7381(6) 0.7495(7) 0.0908(8) 0.062(3) Uani 0.25 1 d D U P C -1
F1 F 0.7000(6) 0.7205(6) 0.0800(8) 0.066(2) Uani 0.25 1 d D U P C -1
F2 F 0.7701(7) 0.7279(6) 0.0569(6) 0.066(2) Uani 0.25 1 d D U P C -1
F6 F 0.7268(10) 0.7917(5) 0.0658(7) 0.066(2) Uani 0.25 1 d D U P C -1
S6 S 0.7536(6) 0.7523(6) 0.1688(2) 0.0662(19) Uani 0.25 1 d D U P C -1
O1 O 0.7091(7) 0.7714(11) 0.1924(7) 0.063(3) Uani 0.25 1 d D U P C -1
O3 O 0.7597(11) 0.7019(6) 0.1855(8) 0.063(3) Uani 0.25 1 d D U P C -1
O4 O 0.7970(7) 0.7804(7) 0.1695(8) 0.063(3) Uani 0.25 1 d D U P C -1


_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 Se1 2.4780(6) . ?
Pd1 P2 2.2761(13) . ?
Pd1 P1 2.3352(12) . ?
Pd1 N1 2.107(4) 11_665 ?
Se1 C1 1.898(5) . ?
Fe1 C6 2.019(5) . ?
Fe1 C7 2.037(5) . ?
Fe1 C8 2.054(5) . ?
Fe1 C9 2.052(5) . ?
Fe1 C10 2.047(5) . ?
Fe1 C11 2.015(5) . ?
Fe1 C12 2.039(5) . ?
Fe1 C13 2.064(5) . ?
Fe1 C14 2.069(5) . ?
Fe1 C15 2.028(5) . ?
P2 C6 1.821(5) . ?
P2 C16 1.816(5) . ?
P2 C22 1.825(5) . ?
P1 C11 1.800(5) . ?
P1 C28 1.818(5) . ?
P1 C34 1.824(5) . ?
N1 C3 1.339(6) . ?
N1 C4 1.342(6) . ?
C1 C2AA 1.388(7) . ?
C1 C5 1.403(7) . ?
C2AA H2AA 0.9500 . ?
C2AA C3 1.373(7) . ?
C3 H3 0.9500 . ?
C4 H4 0.9500 . ?
C4 C5 1.365(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.437(7) . ?
C6 C10 1.439(7) . ?
C7 H7 0.9500 . ?
C7 C8 1.414(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.413(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.426(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.430(7) . ?
C11 C15 1.440(7) . ?
C12 H12 0.9500 . ?
C12 C13 1.413(8) . ?
C13 H13 0.9500 . ?
C13 C14 1.406(9) . ?
C14 H14 0.9500 . ?
C14 C15 1.425(8) . ?
C15 H15 0.9500 . ?
C16 C17 1.397(7) . ?
C16 C21 1.381(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(8) . ?
C18 H18 0.9500 . ?
C18 C19 1.373(9) . ?
C19 H19 0.9500 . ?
C19 C20 1.382(8) . ?
C20 H20 0.9500 . ?
C20 C21 1.390(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.394(7) . ?
C22 C27 1.388(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.377(8) . ?
C24 H24 0.9500 . ?
C24 C25 1.371(9) . ?
C25 H25 0.9500 . ?
C25 C26 1.378(9) . ?
C26 H26 0.9500 . ?
C26 C27 1.391(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.402(7) . ?
C28 C33 1.391(7) . ?
C29 H29 0.9500 . ?
C29 C30 1.386(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.383(9) . ?
C31 H31 0.9500 . ?
C31 C32 1.378(9) . ?
C32 H32 0.9500 . ?
C32 C33 1.399(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.398(7) . ?
C34 C39 1.396(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.392(7) . ?
C36 H36 0.9500 . ?
C36 C37 1.377(8) . ?
C37 H37 0.9500 . ?
C37 C38 1.380(8) . ?
C38 H38 0.9500 . ?
C38 C39 1.374(7) . ?
C39 H39 0.9500 . ?
S1C O2C 1.477(12) . ?
S1C O3C 1.377(9) . ?
S1C O4C 1.452(10) . ?
S1C C5C 1.716(16) . ?
C5C F6C 1.399(13) . ?
C5C F7C 1.350(13) . ?
C5C F8C 1.363(13) . ?
C5D F8D 1.34(2) . ?
C5D F7D 1.336(18) . ?
C5D F6D 1.33(2) . ?
C5D S1D 1.83(3) . ?
S1D O4D 1.298(17) . ?
S1D O3D 1.366(19) . ?
S1D O2D 1.352(19) . ?
C1B F1 1.365(15) . ?
C1B F2 1.320(14) . ?
C1B F6 1.348(14) . ?
C1B S6 1.79(2) . ?
S6 O1 1.458(14) . ?
S6 O3 1.474(14) . ?
S6 O4 1.454(15) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
P2 Pd1 Se1 85.52(3) . . ?
P2 Pd1 P1 100.01(4) . . ?
P1 Pd1 Se1 173.04(4) . . ?
N1 Pd1 Se1 86.12(10) 11_665 . ?
N1 Pd1 P2 169.89(11) 11_665 . ?
N1 Pd1 P1 87.95(11) 11_665 . ?
C1 Se1 Pd1 99.22(14) . . ?
C6 Fe1 C7 41.5(2) . . ?
C6 Fe1 C8 68.7(2) . . ?
C6 Fe1 C9 68.9(2) . . ?
C6 Fe1 C10 41.4(2) . . ?
C6 Fe1 C12 137.5(2) . . ?
C6 Fe1 C13 177.8(2) . . ?
C6 Fe1 C14 141.6(2) . . ?
C6 Fe1 C15 111.9(2) . . ?
C7 Fe1 C8 40.4(2) . . ?
C7 Fe1 C9 68.4(2) . . ?
C7 Fe1 C10 69.4(2) . . ?
C7 Fe1 C12 110.6(2) . . ?
C7 Fe1 C13 137.2(2) . . ?
C7 Fe1 C14 176.7(2) . . ?
C8 Fe1 C13 111.3(2) . . ?
C8 Fe1 C14 137.0(2) . . ?
C9 Fe1 C8 40.2(2) . . ?
C9 Fe1 C13 112.7(2) . . ?
C9 Fe1 C14 110.8(2) . . ?
C10 Fe1 C8 68.4(2) . . ?
C10 Fe1 C9 40.7(2) . . ?
C10 Fe1 C13 140.7(2) . . ?
C10 Fe1 C14 112.2(2) . . ?
C11 Fe1 C6 109.73(19) . . ?
C11 Fe1 C7 111.9(2) . . ?
C11 Fe1 C8 141.3(2) . . ?
C11 Fe1 C9 177.7(2) . . ?
C11 Fe1 C10 137.1(2) . . ?
C11 Fe1 C12 41.3(2) . . ?
C11 Fe1 C13 68.8(2) . . ?
C11 Fe1 C14 69.0(2) . . ?
C11 Fe1 C15 41.7(2) . . ?
C12 Fe1 C8 112.7(2) . . ?
C12 Fe1 C9 140.9(2) . . ?
C12 Fe1 C10 178.4(2) . . ?
C12 Fe1 C13 40.3(2) . . ?
C12 Fe1 C14 67.9(2) . . ?
C13 Fe1 C14 39.8(2) . . ?
C15 Fe1 C7 142.0(2) . . ?
C15 Fe1 C8 176.8(2) . . ?
C15 Fe1 C9 136.7(2) . . ?
C15 Fe1 C10 109.8(2) . . ?
C15 Fe1 C12 69.1(2) . . ?
C15 Fe1 C13 68.2(2) . . ?
C15 Fe1 C14 40.7(2) . . ?
C6 P2 Pd1 122.58(15) . . ?
C6 P2 C22 102.2(2) . . ?
C16 P2 Pd1 110.93(17) . . ?
C16 P2 C6 99.5(2) . . ?
C16 P2 C22 107.0(2) . . ?
C22 P2 Pd1 112.89(17) . . ?
C11 P1 Pd1 119.25(16) . . ?
C11 P1 C28 105.4(2) . . ?
C11 P1 C34 103.5(2) . . ?
C28 P1 Pd1 111.44(18) . . ?
C28 P1 C34 103.8(2) . . ?
C34 P1 Pd1 112.03(16) . . ?
C3 N1 Pd1 127.5(3) . 12_655 ?
C3 N1 C4 118.0(4) . . ?
C4 N1 Pd1 114.5(3) . 12_655 ?
C2AA C1 Se1 120.7(4) . . ?
C2AA C1 C5 117.1(4) . . ?
C5 C1 Se1 122.1(4) . . ?
C1 C2AA H2AA 120.3 . . ?
C3 C2AA C1 119.4(4) . . ?
C3 C2AA H2AA 120.3 . . ?
N1 C3 C2AA 123.0(5) . . ?
N1 C3 H3 118.5 . . ?
C2AA C3 H3 118.5 . . ?
N1 C4 H4 118.8 . . ?
N1 C4 C5 122.4(4) . . ?
C5 C4 H4 118.8 . . ?
C1 C5 H5 120.0 . . ?
C4 C5 C1 119.9(5) . . ?
C4 C5 H5 120.0 . . ?
P2 C6 Fe1 127.8(2) . . ?
C7 C6 Fe1 69.9(3) . . ?
C7 C6 P2 124.9(4) . . ?
C7 C6 C10 107.9(4) . . ?
C10 C6 Fe1 70.3(3) . . ?
C10 C6 P2 127.1(4) . . ?
Fe1 C7 H7 126.3 . . ?
C6 C7 Fe1 68.6(3) . . ?
C6 C7 H7 126.2 . . ?
C8 C7 Fe1 70.4(3) . . ?
C8 C7 C6 107.5(5) . . ?
C8 C7 H7 126.2 . . ?
Fe1 C8 H8 127.1 . . ?
C7 C8 Fe1 69.1(3) . . ?
C7 C8 H8 125.6 . . ?
C9 C8 Fe1 69.8(3) . . ?
C9 C8 C7 108.8(5) . . ?
C9 C8 H8 125.6 . . ?
Fe1 C9 H9 126.5 . . ?
C8 C9 Fe1 70.0(3) . . ?
C8 C9 H9 125.7 . . ?
C8 C9 C10 108.6(5) . . ?
C10 C9 Fe1 69.5(3) . . ?
C10 C9 H9 125.7 . . ?
Fe1 C10 H10 127.0 . . ?
C6 C10 Fe1 68.2(3) . . ?
C6 C10 H10 126.5 . . ?
C9 C10 Fe1 69.8(3) . . ?
C9 C10 C6 107.0(5) . . ?
C9 C10 H10 126.5 . . ?
P1 C11 Fe1 123.5(2) . . ?
C12 C11 Fe1 70.2(3) . . ?
C12 C11 P1 128.3(4) . . ?
C12 C11 C15 107.0(5) . . ?
C15 C11 Fe1 69.6(3) . . ?
C15 C11 P1 124.6(4) . . ?
Fe1 C12 H12 126.4 . . ?
C11 C12 Fe1 68.4(3) . . ?
C11 C12 H12 125.9 . . ?
C13 C12 Fe1 70.8(3) . . ?
C13 C12 C11 108.2(5) . . ?
C13 C12 H12 125.9 . . ?
Fe1 C13 H13 126.8 . . ?
C12 C13 Fe1 68.9(3) . . ?
C12 C13 H13 125.6 . . ?
C14 C13 Fe1 70.3(3) . . ?
C14 C13 C12 108.9(5) . . ?
C14 C13 H13 125.6 . . ?
Fe1 C14 H14 127.6 . . ?
C13 C14 Fe1 69.9(3) . . ?
C13 C14 H14 125.9 . . ?
C13 C14 C15 108.2(5) . . ?
C15 C14 Fe1 68.1(3) . . ?
C15 C14 H14 125.9 . . ?
Fe1 C15 H15 125.6 . . ?
C11 C15 Fe1 68.7(3) . . ?
C11 C15 H15 126.1 . . ?
C14 C15 Fe1 71.2(3) . . ?
C14 C15 C11 107.8(5) . . ?
C14 C15 H15 126.1 . . ?
C17 C16 P2 119.2(4) . . ?
C21 C16 P2 121.5(4) . . ?
C21 C16 C17 119.3(5) . . ?
C16 C17 H17 120.3 . . ?
C18 C17 C16 119.3(6) . . ?
C18 C17 H17 120.3 . . ?
C17 C18 H18 119.4 . . ?
C19 C18 C17 121.3(5) . . ?
C19 C18 H18 119.4 . . ?
C18 C19 H19 120.3 . . ?
C18 C19 C20 119.5(5) . . ?
C20 C19 H19 120.3 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.0(6) . . ?
C21 C20 H20 120.0 . . ?
C16 C21 C20 120.7(5) . . ?
C16 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C23 C22 P2 122.8(4) . . ?
C27 C22 P2 118.4(4) . . ?
C27 C22 C23 118.8(5) . . ?
C22 C23 H23 120.1 . . ?
C24 C23 C22 119.8(6) . . ?
C24 C23 H23 120.1 . . ?
C23 C24 H24 119.4 . . ?
C25 C24 C23 121.3(6) . . ?
C25 C24 H24 119.4 . . ?
C24 C25 H25 120.1 . . ?
C24 C25 C26 119.7(6) . . ?
C26 C25 H25 120.1 . . ?
C25 C26 H26 120.1 . . ?
C25 C26 C27 119.7(6) . . ?
C27 C26 H26 120.1 . . ?
C22 C27 C26 120.7(5) . . ?
C22 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C29 C28 P1 120.1(4) . . ?
C33 C28 P1 119.7(4) . . ?
C33 C28 C29 120.1(5) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 C28 119.5(6) . . ?
C30 C29 H29 120.2 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 119.9(6) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 119.4 . . ?
C32 C31 C30 121.2(6) . . ?
C32 C31 H31 119.4 . . ?
C31 C32 H32 120.3 . . ?
C31 C32 C33 119.5(6) . . ?
C33 C32 H32 120.3 . . ?
C28 C33 C32 119.7(5) . . ?
C28 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C35 C34 P1 119.2(4) . . ?
C39 C34 P1 121.2(4) . . ?
C39 C34 C35 119.3(4) . . ?
C34 C35 H35 120.4 . . ?
C36 C35 C34 119.2(5) . . ?
C36 C35 H35 120.4 . . ?
C35 C36 H36 119.5 . . ?
C37 C36 C35 121.1(5) . . ?
C37 C36 H36 119.5 . . ?
C36 C37 H37 120.3 . . ?
C36 C37 C38 119.3(5) . . ?
C38 C37 H37 120.3 . . ?
C37 C38 H38 119.5 . . ?
C39 C38 C37 120.9(5) . . ?
C39 C38 H38 119.5 . . ?
C34 C39 H39 119.9 . . ?
C38 C39 C34 120.2(5) . . ?
C38 C39 H39 119.9 . . ?
O2C S1C C5C 101.1(7) . . ?
O3C S1C O2C 114.1(7) . . ?
O3C S1C O4C 116.0(7) . . ?
O3C S1C C5C 108.3(6) . . ?
O4C S1C O2C 112.5(7) . . ?
O4C S1C C5C 102.9(7) . . ?
F6C C5C S1C 108.1(9) . . ?
F7C C5C S1C 115.7(10) . . ?
F7C C5C F6C 107.0(12) . . ?
F7C C5C F8C 99.6(12) . . ?
F8C C5C S1C 117.0(12) . . ?
F8C C5C F6C 108.8(12) . . ?
F8D C5D S1D 105(2) . . ?
F7D C5D F8D 109(2) . . ?
F7D C5D S1D 106.2(17) . . ?
F6D C5D F8D 110(2) . . ?
F6D C5D F7D 122(2) . . ?
F6D C5D S1D 102.9(18) . . ?
O4D S1D C5D 104.8(10) . . ?
O4D S1D O3D 109.3(13) . . ?
O4D S1D O2D 123.0(15) . . ?
O3D S1D C5D 104.2(11) . . ?
O2D S1D C5D 102.6(13) . . ?
O2D S1D O3D 110.9(16) . . ?
F1 C1B S6 112.7(14) . . ?
F2 C1B F1 99.2(17) . . ?
F2 C1B F6 109.2(16) . . ?
F2 C1B S6 114.1(12) . . ?
F6 C1B F1 105.6(18) . . ?
F6 C1B S6 114.7(15) . . ?
O1 S6 C1B 99.1(10) . . ?
O1 S6 O3 111.3(11) . . ?
O3 S6 C1B 103.4(11) . . ?
O4 S6 C1B 103.8(10) . . ?
O4 S6 O1 121.0(14) . . ?
O4 S6 O3 114.9(14) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Pd1 Se1 C1 C2AA -154.3(4) . . . . ?
Pd1 Se1 C1 C5 29.3(4) . . . . ?
Pd1 P2 C6 Fe1 -19.9(4) . . . . ?
Pd1 P2 C6 C7 70.8(4) . . . . ?
Pd1 P2 C6 C10 -112.9(4) . . . . ?
Pd1 P2 C16 C17 -173.4(4) . . . . ?
Pd1 P2 C16 C21 2.9(5) . . . . ?
Pd1 P2 C22 C23 -123.0(4) . . . . ?
Pd1 P2 C22 C27 58.3(4) . . . . ?
Pd1 P1 C11 Fe1 -47.9(3) . . . . ?
Pd1 P1 C11 C12 -138.3(4) . . . . ?
Pd1 P1 C11 C15 39.2(4) . . . . ?
Pd1 P1 C28 C29 -164.4(4) . . . . ?
Pd1 P1 C28 C33 11.6(5) . . . . ?
Pd1 P1 C34 C35 -84.5(4) . . . . ?
Pd1 P1 C34 C39 89.5(4) . . . . ?
Pd1 N1 C3 C2AA 174.8(4) 12_655 . . . ?
Pd1 N1 C4 C5 -175.0(4) 12_655 . . . ?
Se1 C1 C2AA C3 -173.3(4) . . . . ?
Se1 C1 C5 C4 173.3(4) . . . . ?
Fe1 C6 C7 C8 -59.9(3) . . . . ?
Fe1 C6 C10 C9 59.3(3) . . . . ?
Fe1 C7 C8 C9 -58.6(4) . . . . ?
Fe1 C8 C9 C10 -58.9(3) . . . . ?
Fe1 C9 C10 C6 -58.3(3) . . . . ?
Fe1 C11 C12 C13 59.8(4) . . . . ?
Fe1 C11 C15 C14 -60.7(3) . . . . ?
Fe1 C12 C13 C14 59.1(4) . . . . ?
Fe1 C13 C14 C15 57.5(4) . . . . ?
Fe1 C14 C15 C11 59.1(3) . . . . ?
P2 C6 C7 Fe1 -122.8(4) . . . . ?
P2 C6 C7 C8 177.3(3) . . . . ?
P2 C6 C10 Fe1 123.1(4) . . . . ?
P2 C6 C10 C9 -177.6(3) . . . . ?
P2 C16 C17 C18 177.5(4) . . . . ?
P2 C16 C21 C20 -176.1(4) . . . . ?
P2 C22 C23 C24 -177.4(4) . . . . ?
P2 C22 C27 C26 178.0(4) . . . . ?
P1 C11 C12 Fe1 117.7(4) . . . . ?
P1 C11 C12 C13 177.5(4) . . . . ?
P1 C11 C15 Fe1 -117.4(4) . . . . ?
P1 C11 C15 C14 -178.1(3) . . . . ?
P1 C28 C29 C30 176.6(4) . . . . ?
P1 C28 C33 C32 -177.1(4) . . . . ?
P1 C34 C35 C36 175.6(4) . . . . ?
P1 C34 C39 C38 -175.1(4) . . . . ?
N1 C4 C5 C1 0.1(7) . . . . ?
C1 C2AA C3 N1 -0.4(7) . . . . ?
C2AA C1 C5 C4 -3.1(7) . . . . ?
C3 N1 C4 C5 2.9(7) . . . . ?
C4 N1 C3 C2AA -2.7(7) . . . . ?
C5 C1 C2AA C3 3.3(7) . . . . ?
C6 P2 C16 C17 -43.0(5) . . . . ?
C6 P2 C16 C21 133.3(4) . . . . ?
C6 P2 C22 C23 103.4(4) . . . . ?
C6 P2 C22 C27 -75.3(4) . . . . ?
C6 C7 C8 Fe1 58.7(3) . . . . ?
C6 C7 C8 C9 0.1(5) . . . . ?
C7 C6 C10 Fe1 -60.1(3) . . . . ?
C7 C6 C10 C9 -0.8(5) . . . . ?
C7 C8 C9 Fe1 58.2(3) . . . . ?
C7 C8 C9 C10 -0.6(6) . . . . ?
C8 C9 C10 Fe1 59.2(4) . . . . ?
C8 C9 C10 C6 0.9(6) . . . . ?
C10 C6 C7 Fe1 60.3(3) . . . . ?
C10 C6 C7 C8 0.4(5) . . . . ?
C11 P1 C28 C29 64.8(5) . . . . ?
C11 P1 C28 C33 -119.2(4) . . . . ?
C11 P1 C34 C35 45.3(4) . . . . ?
C11 P1 C34 C39 -140.8(4) . . . . ?
C11 C12 C13 Fe1 -58.4(3) . . . . ?
C11 C12 C13 C14 0.7(6) . . . . ?
C12 C11 C15 Fe1 60.6(3) . . . . ?
C12 C11 C15 C14 -0.1(5) . . . . ?
C12 C13 C14 Fe1 -58.3(4) . . . . ?
C12 C13 C14 C15 -0.8(6) . . . . ?
C13 C14 C15 Fe1 -58.6(4) . . . . ?
C13 C14 C15 C11 0.6(6) . . . . ?
C15 C11 C12 Fe1 -60.2(3) . . . . ?
C15 C11 C12 C13 -0.4(5) . . . . ?
C16 P2 C6 Fe1 -142.3(3) . . . . ?
C16 P2 C6 C7 -51.7(4) . . . . ?
C16 P2 C6 C10 124.6(4) . . . . ?
C16 P2 C22 C23 -0.7(5) . . . . ?
C16 P2 C22 C27 -179.3(4) . . . . ?
C16 C17 C18 C19 -1.8(9) . . . . ?
C17 C16 C21 C20 0.1(8) . . . . ?
C17 C18 C19 C20 1.0(9) . . . . ?
C18 C19 C20 C21 0.4(8) . . . . ?
C19 C20 C21 C16 -0.9(8) . . . . ?
C21 C16 C17 C18 1.2(8) . . . . ?
C22 P2 C6 Fe1 107.8(3) . . . . ?
C22 P2 C6 C7 -161.5(4) . . . . ?
C22 P2 C6 C10 14.8(5) . . . . ?
C22 P2 C16 C17 63.1(5) . . . . ?
C22 P2 C16 C21 -120.7(4) . . . . ?
C22 C23 C24 C25 -1.2(9) . . . . ?
C23 C22 C27 C26 -0.7(8) . . . . ?
C23 C24 C25 C26 0.6(9) . . . . ?
C24 C25 C26 C27 0.0(9) . . . . ?
C25 C26 C27 C22 0.1(8) . . . . ?
C27 C22 C23 C24 1.2(8) . . . . ?
C28 P1 C11 Fe1 78.2(3) . . . . ?
C28 P1 C11 C12 -12.2(5) . . . . ?
C28 P1 C11 C15 165.3(4) . . . . ?
C28 P1 C34 C35 155.2(4) . . . . ?
C28 P1 C34 C39 -30.9(5) . . . . ?
C28 C29 C30 C31 -0.2(9) . . . . ?
C29 C28 C33 C32 -1.1(8) . . . . ?
C29 C30 C31 C32 0.3(9) . . . . ?
C30 C31 C32 C33 -0.8(9) . . . . ?
C31 C32 C33 C28 1.2(9) . . . . ?
C33 C28 C29 C30 0.6(8) . . . . ?
C34 P1 C11 Fe1 -173.2(3) . . . . ?
C34 P1 C11 C12 96.4(4) . . . . ?
C34 P1 C11 C15 -86.0(4) . . . . ?
C34 P1 C28 C29 -43.7(5) . . . . ?
C34 P1 C28 C33 132.3(4) . . . . ?
C34 C35 C36 C37 -1.2(8) . . . . ?
C35 C34 C39 C38 -1.1(7) . . . . ?
C35 C36 C37 C38 0.4(8) . . . . ?
C36 C37 C38 C39 0.1(8) . . . . ?
C37 C38 C39 C34 0.2(8) . . . . ?
C39 C34 C35 C36 1.6(7) . . . . ?
O2C S1C C5C F6C 69.0(9) . . . . ?
O2C S1C C5C F7C -50.8(11) . . . . ?
O2C S1C C5C F8C -167.8(12) . . . . ?
O3C S1C C5C F6C -170.8(8) . . . . ?
O3C S1C C5C F7C 69.4(11) . . . . ?
O3C S1C C5C F8C -47.6(13) . . . . ?
O4C S1C C5C F6C -47.4(9) . . . . ?
O4C S1C C5C F7C -167.2(9) . . . . ?
O4C S1C C5C F8C 75.8(12) . . . . ?
F8D C5D S1D O4D 56.9(18) . . . . ?
F8D C5D S1D O3D -57.9(19) . . . . ?
F8D C5D S1D O2D -174(2) . . . . ?
F7D C5D S1D O4D 172.6(15) . . . . ?
F7D C5D S1D O3D 57.8(17) . . . . ?
F7D C5D S1D O2D -57.9(18) . . . . ?
F6D C5D S1D O4D -58.1(16) . . . . ?
F6D C5D S1D O3D -172.9(16) . . . . ?
F6D C5D S1D O2D 71.4(18) . . . . ?
F1 C1B S6 O1 -60.5(18) . . . . ?
F1 C1B S6 O3 54.1(19) . . . . ?
F1 C1B S6 O4 174.3(16) . . . . ?
F2 C1B S6 O1 -172.6(19) . . . . ?
F2 C1B S6 O3 -58(2) . . . . ?
F2 C1B S6 O4 62.2(19) . . . . ?
F6 C1B S6 O1 60(2) . . . . ?
F6 C1B S6 O3 175(2) . . . . ?
F6 C1B S6 O4 -65(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 0.250 0.250 0.709 623.4 146.3 ?
2 0.250 0.250 0.209 623.4 144.5 ?
3 -0.250 0.750 0.791 623.4 146.6 ?
4 -0.250 0.750 0.291 623.4 144.8 ?
5 0.250 0.750 0.250 189.9 40.6 ?
6 0.250 0.750 0.750 189.9 41.1 ?
7 0.250 0.750 0.000 7.1 0.0 ?
8 0.250 0.750 0.500 7.1 0.0 ?
9 0.750 0.250 0.750 189.9 40.7 ?
10 0.750 0.250 0.250 189.9 40.2 ?
11 0.750 0.250 0.000 7.1 0.0 ?
12 0.750 0.250 0.500 7.1 0.0 ?

