#------------------------------------------------------------------------------
#$Date: 2022-09-07 01:52:40 +0300 (Wed, 07 Sep 2022) $
#$Revision: 277697 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/11/7711187.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7711187
loop_
_publ_author_name
'Navratil, Michal'
'Cisarova, Ivana'
'Štěpnička, Petr'
_publ_section_title
;
 Synthesis and coordination of hybrid phosphinoferrocenes with extended
 donor pendants
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT02514K
_journal_year                    2022
_chemical_formula_moiety         'C36 H33 Fe N P2 Pd, 2(F6 Sb), C4 H8 O2'
_chemical_formula_sum            'C40 H41 F12 Fe N O2 P2 Pd Sb2'
_chemical_formula_weight         1263.43
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2022-07-23 deposited with the CCDC.	2022-09-06 downloaded from the CCDC.
;
_cell_angle_alpha                95.401(3)
_cell_angle_beta                 107.996(3)
_cell_angle_gamma                91.805(3)
_cell_formula_units_Z            2
_cell_length_a                   10.8320(8)
_cell_length_b                   13.5090(11)
_cell_length_c                   15.8980(13)
_cell_measurement_reflns_used    9910
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.56
_cell_measurement_theta_min      2.73
_cell_volume                     2198.2(3)
_computing_cell_refinement       'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_data_collection       'Bruker Instrument Service vV6.2.15'
_computing_data_reduction        'SAINT V8.40B (Bruker AXS LLC, 2019)'
_computing_molecular_graphics    'PLATON (Spek, 2017)'
_computing_publication_material  'PLATON (Spek, 2017)'
_computing_structure_refinement  'SHELXL-2017 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2018 (Sheldrick, 2018)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_radiation_source         'I\mS micro-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_av_unetI/netI     0.0200
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            89267
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.571
_diffrn_reflns_theta_min         1.981
_exptl_absorpt_coefficient_mu    2.102
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Krause, L., Herbst-Irmer, R., Sheldrick, G. M., Stalke, D. (2015).
J. Appl. Cryst. 48, 3-10.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.909
_exptl_crystal_description       prism
_exptl_crystal_F_000             1232
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.397
_refine_diff_density_min         -1.549
_refine_diff_density_rms         0.157
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.359
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     597
_refine_ls_number_reflns         10139
_refine_ls_number_restraints     76
_refine_ls_restrained_S_all      1.359
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0554
_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)+23.2030P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1321
_refine_ls_wR_factor_ref         0.1342
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9435
_reflns_number_total             10139
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt02514k3.cif
_cod_data_source_block           mn455
_cod_database_code               7711187
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.518
_shelx_estimated_absorpt_t_max   0.902
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pd1 Pd 0.69220(5) 0.31066(3) 0.26507(3) 0.01852(11) Uani 1 1 d . . . . .
Fe1 Fe 0.73158(9) 0.51599(6) 0.31253(6) 0.01959(18) Uani 1 1 d . . . . .
P1 P 0.60202(16) 0.35447(12) 0.13005(10) 0.0190(3) Uani 1 1 d . . . . .
P2 P 0.73503(17) 0.14851(12) 0.24886(11) 0.0211(3) Uani 1 1 d . . . . .
N1 N 0.7989(6) 0.3089(4) 0.3986(3) 0.0230(11) Uani 1 1 d . . . . .
H1N H 0.744259 0.292813 0.435563 0.028 Uiso 1 1 d R U . . .
C1 C 0.8188(7) 0.4142(5) 0.4085(4) 0.0261(14) Uani 1 1 d . . . . .
C2 C 0.7401(8) 0.4813(5) 0.4390(4) 0.0314(16) Uani 1 1 d . . . . .
H2 H 0.665308 0.463941 0.454999 0.038 Uiso 1 1 calc R U . . .
C3 C 0.7940(9) 0.5796(6) 0.4415(5) 0.0394(19) Uani 1 1 d . . . . .
H3 H 0.763820 0.639446 0.462252 0.047 Uiso 1 1 calc R U . . .
C4 C 0.8993(8) 0.5728(6) 0.4079(5) 0.0358(17) Uani 1 1 d . . . . .
H4 H 0.952118 0.627697 0.402270 0.043 Uiso 1 1 calc R U . . .
C5 C 0.9149(7) 0.4714(5) 0.3835(4) 0.0275(14) Uani 1 1 d . . . . .
H5 H 0.975874 0.446061 0.356387 0.033 Uiso 1 1 calc R U . . .
C6 C 0.6173(6) 0.4818(5) 0.1769(4) 0.0199(12) Uani 1 1 d . . . . .
C7 C 0.5428(6) 0.5259(5) 0.2299(4) 0.0230(13) Uani 1 1 d . . . . .
H7 H 0.467703 0.496145 0.238746 0.028 Uiso 1 1 calc R U . . .
C8 C 0.6020(7) 0.6214(5) 0.2663(5) 0.0264(14) Uani 1 1 d . . . . .
H8 H 0.571530 0.668011 0.302675 0.032 Uiso 1 1 calc R U . . .
C9 C 0.7143(6) 0.6368(5) 0.2401(4) 0.0245(13) Uani 1 1 d . . . . .
H9 H 0.771031 0.695256 0.255420 0.029 Uiso 1 1 calc R U . . .
C10 C 0.7271(6) 0.5502(4) 0.1872(4) 0.0193(12) Uani 1 1 d . . . . .
H10 H 0.795848 0.539035 0.162814 0.023 Uiso 1 1 calc R U . . .
C11 C 0.4354(6) 0.3193(5) 0.0688(4) 0.0204(12) Uani 1 1 d . . . . .
C12 C 0.3460(6) 0.3889(5) 0.0365(4) 0.0236(13) Uani 1 1 d . . . . .
H12 H 0.371999 0.457951 0.047848 0.028 Uiso 1 1 calc R U . . .
C13 C 0.2191(7) 0.3577(6) -0.0123(5) 0.0296(15) Uani 1 1 d . . . . .
H13 H 0.157369 0.405598 -0.032424 0.036 Uiso 1 1 calc R U . . .
C14 C 0.1815(7) 0.2579(6) -0.0320(5) 0.0327(16) Uani 1 1 d . . . . .
H14 H 0.094911 0.236967 -0.067182 0.039 Uiso 1 1 calc R U . . .
C15 C 0.2696(8) 0.1881(6) -0.0005(6) 0.0385(18) Uani 1 1 d . . . . .
H15 H 0.243191 0.119174 -0.014591 0.046 Uiso 1 1 calc R U . . .
C16 C 0.3974(8) 0.2172(5) 0.0518(5) 0.0343(16) Uani 1 1 d . . . . .
H16 H 0.457038 0.169088 0.075285 0.041 Uiso 1 1 calc R U . . .
C17 C 0.6969(6) 0.3479(4) 0.0542(4) 0.0206(12) Uani 1 1 d . . . . .
C18 C 0.8326(7) 0.3511(5) 0.0905(4) 0.0255(13) Uani 1 1 d . . . . .
H18 H 0.872235 0.351325 0.152844 0.031 Uiso 1 1 calc R U . . .
C19 C 0.9092(7) 0.3540(5) 0.0342(5) 0.0290(14) Uani 1 1 d . . . . .
H19 H 1.001340 0.358643 0.058158 0.035 Uiso 1 1 calc R U . . .
C20 C 0.8497(7) 0.3500(5) -0.0570(5) 0.0290(14) Uani 1 1 d . . . . .
H20 H 0.901664 0.350857 -0.095434 0.035 Uiso 1 1 calc R U . . .
C21 C 0.7158(7) 0.3448(5) -0.0926(4) 0.0278(14) Uani 1 1 d . . . . .
H21 H 0.676476 0.341781 -0.155157 0.033 Uiso 1 1 calc R U . . .
C22 C 0.6380(7) 0.3440(5) -0.0375(4) 0.0238(13) Uani 1 1 d . . . . .
H22 H 0.545955 0.340849 -0.062117 0.029 Uiso 1 1 calc R U . . .
C23 C 0.9087(7) 0.2440(5) 0.4040(4) 0.0240(13) Uani 1 1 d . . . . .
H23A H 0.960417 0.240972 0.466920 0.029 Uiso 1 1 calc R U . . .
H23B H 0.966415 0.271072 0.372845 0.029 Uiso 1 1 calc R U . . .
C24 C 0.8522(6) 0.1400(5) 0.3602(4) 0.0232(12) Uani 1 1 d . . . . .
H24A H 0.807914 0.108446 0.397738 0.028 Uiso 1 1 calc R U . . .
H24B H 0.923244 0.098121 0.354625 0.028 Uiso 1 1 calc R U . . .
C25 C 0.6074(6) 0.0528(5) 0.2336(4) 0.0233(13) Uani 1 1 d . . . . .
C26 C 0.6186(7) -0.0446(5) 0.1996(5) 0.0304(15) Uani 1 1 d . . . . .
H26 H 0.690227 -0.060325 0.179403 0.037 Uiso 1 1 calc R U . . .
C27 C 0.5244(8) -0.1175(6) 0.1957(6) 0.0393(18) Uani 1 1 d . . . . .
H27 H 0.532559 -0.184016 0.173730 0.047 Uiso 1 1 calc R U . . .
C28 C 0.4182(8) -0.0953(6) 0.2231(5) 0.0376(17) Uani 1 1 d . . . . .
H28 H 0.353193 -0.146126 0.218740 0.045 Uiso 1 1 calc R U . . .
C29 C 0.4067(8) 0.0011(6) 0.2571(5) 0.0327(15) Uani 1 1 d . . . . .
H29 H 0.334691 0.016374 0.277032 0.039 Uiso 1 1 calc R U . . .
C30 C 0.5014(7) 0.0753(5) 0.2617(5) 0.0285(14) Uani 1 1 d . . . . .
H30 H 0.493468 0.141666 0.284315 0.034 Uiso 1 1 calc R U . . .
C31 C 0.8124(7) 0.1185(5) 0.1651(4) 0.0261(14) Uani 1 1 d . . . . .
C32 C 0.9463(8) 0.1207(5) 0.1850(5) 0.0339(16) Uani 1 1 d . . . . .
H32 H 1.000206 0.130714 0.245275 0.041 Uiso 1 1 calc R U . . .
C33 C 1.0024(10) 0.1082(6) 0.1166(6) 0.044(2) Uani 1 1 d . . . . .
H33 H 1.094243 0.108503 0.130548 0.053 Uiso 1 1 calc R U . . .
C34 C 0.9244(11) 0.0955(6) 0.0293(6) 0.049(2) Uani 1 1 d . . . . .
H34 H 0.962580 0.089251 -0.017134 0.058 Uiso 1 1 calc R U . . .
C35 C 0.7904(11) 0.0919(6) 0.0091(5) 0.047(2) Uani 1 1 d . . . . .
H35 H 0.736569 0.082217 -0.051227 0.057 Uiso 1 1 calc R U . . .
C36 C 0.7350(9) 0.1024(5) 0.0767(5) 0.0346(17) Uani 1 1 d . . . . .
H36 H 0.642958 0.098474 0.062542 0.042 Uiso 1 1 calc R U . . .
O1S O 0.6188(5) 0.2351(4) 0.4788(3) 0.0309(11) Uani 1 1 d . . . . .
O2S O 0.4853(5) 0.2230(4) 0.5620(3) 0.0299(11) Uani 1 1 d . . . . .
C1S C 0.5801(7) 0.2675(5) 0.5390(5) 0.0303(15) Uani 1 1 d . . . . .
C2S C 0.6347(10) 0.3611(6) 0.5986(6) 0.047(2) Uani 1 1 d . . . . .
H2S1 H 0.719006 0.381171 0.592603 0.071 Uiso 1 1 calc R U . . .
H2S2 H 0.646077 0.349673 0.660468 0.071 Uiso 1 1 calc R U . . .
H2S3 H 0.574774 0.414032 0.581963 0.071 Uiso 1 1 calc R U . . .
C3S C 0.4344(9) 0.1262(6) 0.5152(6) 0.044(2) Uani 1 1 d . . . . .
H3S1 H 0.500419 0.076625 0.532562 0.053 Uiso 1 1 calc R U . . .
H3S2 H 0.411491 0.128906 0.450167 0.053 Uiso 1 1 calc R U . . .
C4S C 0.3169(11) 0.0974(9) 0.5388(7) 0.069(3) Uani 1 1 d . . . . .
H4S1 H 0.341307 0.091540 0.602737 0.104 Uiso 1 1 calc R U . . .
H4S2 H 0.278041 0.033342 0.505476 0.104 Uiso 1 1 calc R U . . .
H4S3 H 0.253676 0.148472 0.523738 0.104 Uiso 1 1 calc R U . . .
Sb1 Sb 0.73099(5) 0.66566(3) 0.70569(3) 0.02788(12) Uani 1 1 d . . . . .
F1 F 0.7305(5) 0.5357(4) 0.7380(4) 0.0494(13) Uani 1 1 d . . . . .
F2 F 0.6590(7) 0.6168(5) 0.5861(4) 0.0676(17) Uani 1 1 d . . . . .
F3 F 0.8999(5) 0.6550(5) 0.6991(5) 0.072(2) Uani 1 1 d . . . . .
F4 F 0.7988(6) 0.7117(5) 0.8252(4) 0.0672(17) Uani 1 1 d . . . . .
F5 F 0.5614(5) 0.6758(3) 0.7121(4) 0.0451(12) Uani 1 1 d . . . . .
F6 F 0.7342(6) 0.7955(4) 0.6754(4) 0.0543(14) Uani 1 1 d . . . . .
Sb1A Sb 0.94027(11) 0.15597(10) 0.70538(10) 0.0264(2) Uani 0.757(3) 1 d D . P A
1
F1A F 0.9257(8) 0.1156(6) 0.8114(4) 0.0502(17) Uani 0.757(3) 1 d D . P A 1
F2A F 0.9146(10) 0.0255(5) 0.6531(5) 0.068(3) Uani 0.757(3) 1 d D . P A 1
F3A F 1.1173(6) 0.1432(7) 0.7441(6) 0.068(2) Uani 0.757(3) 1 d D . P A 1
F4A F 0.9710(8) 0.2887(5) 0.7584(6) 0.0593(19) Uani 0.757(3) 1 d D . P A 1
F5A F 0.7620(7) 0.1672(7) 0.6660(6) 0.071(2) Uani 0.757(3) 1 d D U P A 1
F6A F 0.9477(9) 0.2045(6) 0.6008(4) 0.065(3) Uani 0.757(3) 1 d D . P A 1
Sb1B Sb 0.9214(5) 0.1826(4) 0.7055(4) 0.0264(2) Uani 0.173(3) 1 d D . P B 2
F1B F 0.930(3) 0.134(2) 0.8132(11) 0.0502(17) Uani 0.173(3) 1 d D . P B 2
F2B F 0.845(3) 0.0624(13) 0.6425(18) 0.068(3) Uani 0.173(3) 1 d D . P B 2
F3B F 1.0836(14) 0.1390(19) 0.713(2) 0.068(2) Uani 0.173(3) 1 d D . P B 2
F4B F 1.003(3) 0.3042(11) 0.7686(18) 0.0593(19) Uani 0.173(3) 1 d D . P B 2
F5B F 0.7579(14) 0.225(2) 0.698(2) 0.071(2) Uani 0.173(3) 1 d D U P B 2
F6B F 0.910(3) 0.240(2) 0.6014(13) 0.065(3) Uani 0.173(3) 1 d D . P B 2
Sb1C Sb 0.9284(9) 0.1382(8) 0.6735(7) 0.0264(2) Uani 0.070(2) 1 d D . P C 3
F1C F 0.899(5) 0.178(3) 0.7813(17) 0.0502(17) Uani 0.070(2) 1 d D . P C 3
F2C F 0.918(5) 0.0055(12) 0.692(3) 0.068(3) Uani 0.070(2) 1 d D . P C 3
F3C F 1.1054(13) 0.145(4) 0.730(3) 0.068(2) Uani 0.070(2) 1 d D . P C 3
F4C F 0.944(5) 0.2729(12) 0.655(3) 0.0593(19) Uani 0.070(2) 1 d D . P C 3
F5C F 0.7505(14) 0.130(4) 0.617(3) 0.071(2) Uani 0.070(2) 1 d D . P C 3
F6C F 0.950(5) 0.106(3) 0.5623(16) 0.065(3) Uani 0.070(2) 1 d D . P C 3
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pd Pd -0.9988 1.0072 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Pd1 P1 164.44(16) . . ?
N1 Pd1 P2 85.78(16) . . ?
P1 Pd1 P2 107.10(6) . . ?
N1 Pd1 C1 34.2(2) . . ?
P1 Pd1 C1 130.57(16) . . ?
P2 Pd1 C1 117.71(16) . . ?
N1 Pd1 Fe1 81.82(15) . . ?
P1 Pd1 Fe1 83.38(5) . . ?
P2 Pd1 Fe1 160.27(5) . . ?
C1 Pd1 Fe1 47.80(15) . . ?
C3 Fe1 C4 40.2(4) . . ?
C3 Fe1 C8 95.4(3) . . ?
C4 Fe1 C8 113.9(3) . . ?
C3 Fe1 C9 103.4(3) . . ?
C4 Fe1 C9 94.6(3) . . ?
C8 Fe1 C9 40.3(3) . . ?
C3 Fe1 C10 139.2(3) . . ?
C4 Fe1 C10 111.6(3) . . ?
C8 Fe1 C10 67.4(3) . . ?
C9 Fe1 C10 39.9(2) . . ?
C3 Fe1 C7 122.1(3) . . ?
C4 Fe1 C7 153.2(3) . . ?
C8 Fe1 C7 39.9(3) . . ?
C9 Fe1 C7 67.6(3) . . ?
C10 Fe1 C7 68.0(2) . . ?
C3 Fe1 C2 40.4(3) . . ?
C4 Fe1 C2 67.5(3) . . ?
C8 Fe1 C2 113.5(3) . . ?
C9 Fe1 C2 140.5(3) . . ?
C10 Fe1 C2 178.8(3) . . ?
C7 Fe1 C2 113.1(3) . . ?
C3 Fe1 C5 67.6(3) . . ?
C4 Fe1 C5 40.0(3) . . ?
C8 Fe1 C5 153.1(3) . . ?
C9 Fe1 C5 121.0(3) . . ?
C10 Fe1 C5 111.3(3) . . ?
C7 Fe1 C5 166.7(3) . . ?
C2 Fe1 C5 67.6(3) . . ?
C3 Fe1 C6 161.2(3) . . ?
C4 Fe1 C6 151.0(3) . . ?
C8 Fe1 C6 66.5(3) . . ?
C9 Fe1 C6 66.7(2) . . ?
C10 Fe1 C6 40.1(2) . . ?
C7 Fe1 C6 40.0(2) . . ?
C2 Fe1 C6 140.7(3) . . ?
C5 Fe1 C6 131.0(3) . . ?
C3 Fe1 C1 65.8(3) . . ?
C4 Fe1 C1 65.8(3) . . ?
C8 Fe1 C1 152.0(3) . . ?
C9 Fe1 C1 159.6(3) . . ?
C10 Fe1 C1 140.3(2) . . ?
C7 Fe1 C1 132.7(3) . . ?
C2 Fe1 C1 38.8(3) . . ?
C5 Fe1 C1 39.7(3) . . ?
C6 Fe1 C1 128.4(2) . . ?
C3 Fe1 Pd1 123.3(2) . . ?
C4 Fe1 Pd1 119.5(2) . . ?
C8 Fe1 Pd1 126.6(2) . . ?
C9 Fe1 Pd1 133.33(19) . . ?
C10 Fe1 Pd1 95.14(17) . . ?
C7 Fe1 Pd1 86.71(18) . . ?
C2 Fe1 Pd1 84.82(19) . . ?
C5 Fe1 Pd1 80.14(19) . . ?
C6 Fe1 Pd1 68.73(17) . . ?
C1 Fe1 Pd1 59.74(17) . . ?
C11 P1 C6 109.8(3) . . ?
C11 P1 C17 109.0(3) . . ?
C6 P1 C17 106.3(3) . . ?
C11 P1 Pd1 121.3(2) . . ?
C6 P1 Pd1 89.3(2) . . ?
C17 P1 Pd1 118.0(2) . . ?
C31 P2 C25 107.4(3) . . ?
C31 P2 C24 109.5(3) . . ?
C25 P2 C24 106.1(3) . . ?
C31 P2 Pd1 114.0(2) . . ?
C25 P2 Pd1 119.6(2) . . ?
C24 P2 Pd1 99.4(2) . . ?
C1 N1 C23 121.1(5) . . ?
C1 N1 Pd1 90.3(4) . . ?
C23 N1 Pd1 108.4(4) . . ?
C1 N1 H1N 106.7 . . ?
C23 N1 H1N 115.1 . . ?
Pd1 N1 H1N 112.9 . . ?
C2 C1 N1 124.7(6) . . ?
C2 C1 C5 108.5(6) . . ?
N1 C1 C5 126.6(6) . . ?
C2 C1 Fe1 67.4(4) . . ?
N1 C1 Fe1 127.6(5) . . ?
C5 C1 Fe1 67.6(4) . . ?
C2 C1 Pd1 112.0(5) . . ?
N1 C1 Pd1 55.5(3) . . ?
C5 C1 Pd1 103.4(4) . . ?
Fe1 C1 Pd1 72.46(19) . . ?
C1 C2 C3 107.3(7) . . ?
C1 C2 Fe1 73.8(4) . . ?
C3 C2 Fe1 68.3(4) . . ?
C1 C2 H2 126.3 . . ?
C3 C2 H2 126.3 . . ?
Fe1 C2 H2 123.3 . . ?
C4 C3 C2 108.2(7) . . ?
C4 C3 Fe1 70.0(4) . . ?
C2 C3 Fe1 71.3(4) . . ?
C4 C3 H3 125.9 . . ?
C2 C3 H3 125.9 . . ?
Fe1 C3 H3 124.5 . . ?
C3 C4 C5 109.6(7) . . ?
C3 C4 Fe1 69.9(4) . . ?
C5 C4 Fe1 72.0(4) . . ?
C3 C4 H4 125.2 . . ?
C5 C4 H4 125.2 . . ?
Fe1 C4 H4 124.5 . . ?
C4 C5 C1 106.0(7) . . ?
C4 C5 Fe1 68.0(4) . . ?
C1 C5 Fe1 72.7(4) . . ?
C4 C5 H5 127.0 . . ?
C1 C5 H5 127.0 . . ?
Fe1 C5 H5 123.9 . . ?
C7 C6 C10 107.5(5) . . ?
C7 C6 P1 126.2(5) . . ?
C10 C6 P1 124.6(5) . . ?
C7 C6 Fe1 68.1(3) . . ?
C10 C6 Fe1 68.0(3) . . ?
P1 C6 Fe1 117.5(3) . . ?
C8 C7 C6 107.2(5) . . ?
C8 C7 Fe1 69.2(4) . . ?
C6 C7 Fe1 71.8(4) . . ?
C8 C7 H7 126.4 . . ?
C6 C7 H7 126.4 . . ?
Fe1 C7 H7 124.2 . . ?
C7 C8 C9 109.2(6) . . ?
C7 C8 Fe1 70.9(4) . . ?
C9 C8 Fe1 70.3(4) . . ?
C7 C8 H8 125.4 . . ?
C9 C8 H8 125.4 . . ?
Fe1 C8 H8 125.0 . . ?
C10 C9 C8 108.2(5) . . ?
C10 C9 Fe1 70.4(4) . . ?
C8 C9 Fe1 69.5(4) . . ?
C10 C9 H9 125.9 . . ?
C8 C9 H9 125.9 . . ?
Fe1 C9 H9 125.8 . . ?
C9 C10 C6 107.8(5) . . ?
C9 C10 Fe1 69.7(4) . . ?
C6 C10 Fe1 71.9(3) . . ?
C9 C10 H10 126.1 . . ?
C6 C10 H10 126.1 . . ?
Fe1 C10 H10 123.8 . . ?
C12 C11 C16 120.1(6) . . ?
C12 C11 P1 122.2(5) . . ?
C16 C11 P1 117.6(5) . . ?
C13 C12 C11 120.0(6) . . ?
C13 C12 H12 120.0 . . ?
C11 C12 H12 120.0 . . ?
C14 C13 C12 120.5(7) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 120.0(7) . . ?
C13 C14 H14 120.0 . . ?
C15 C14 H14 120.0 . . ?
C14 C15 C16 120.9(7) . . ?
C14 C15 H15 119.5 . . ?
C16 C15 H15 119.5 . . ?
C15 C16 C11 118.4(7) . . ?
C15 C16 H16 120.8 . . ?
C11 C16 H16 120.8 . . ?
C22 C17 C18 120.5(6) . . ?
C22 C17 P1 121.5(5) . . ?
C18 C17 P1 118.0(5) . . ?
C19 C18 C17 119.4(6) . . ?
C19 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C20 C19 C18 119.6(7) . . ?
C20 C19 H19 120.2 . . ?
C18 C19 H19 120.2 . . ?
C21 C20 C19 120.7(6) . . ?
C21 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C20 C21 C22 120.6(6) . . ?
C20 C21 H21 119.7 . . ?
C22 C21 H21 119.7 . . ?
C21 C22 C17 119.2(6) . . ?
C21 C22 H22 120.4 . . ?
C17 C22 H22 120.4 . . ?
N1 C23 C24 108.1(5) . . ?
N1 C23 H23A 110.1 . . ?
C24 C23 H23A 110.1 . . ?
N1 C23 H23B 110.1 . . ?
C24 C23 H23B 110.1 . . ?
H23A C23 H23B 108.4 . . ?
C23 C24 P2 109.9(4) . . ?
C23 C24 H24A 109.7 . . ?
P2 C24 H24A 109.7 . . ?
C23 C24 H24B 109.7 . . ?
P2 C24 H24B 109.7 . . ?
H24A C24 H24B 108.2 . . ?
C30 C25 C26 119.9(6) . . ?
C30 C25 P2 119.1(5) . . ?
C26 C25 P2 120.9(5) . . ?
C27 C26 C25 119.3(7) . . ?
C27 C26 H26 120.4 . . ?
C25 C26 H26 120.4 . . ?
C26 C27 C28 121.0(7) . . ?
C26 C27 H27 119.5 . . ?
C28 C27 H27 119.5 . . ?
C27 C28 C29 120.0(7) . . ?
C27 C28 H28 120.0 . . ?
C29 C28 H28 120.0 . . ?
C28 C29 C30 119.5(7) . . ?
C28 C29 H29 120.2 . . ?
C30 C29 H29 120.2 . . ?
C25 C30 C29 120.3(7) . . ?
C25 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C32 C31 C36 119.1(7) . . ?
C32 C31 P2 122.2(5) . . ?
C36 C31 P2 118.4(6) . . ?
C31 C32 C33 120.2(8) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 H32 119.9 . . ?
C34 C33 C32 119.9(9) . . ?
C34 C33 H33 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C34 C35 120.1(7) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C36 C35 C34 120.0(8) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C31 120.7(8) . . ?
C35 C36 H36 119.7 . . ?
C31 C36 H36 119.7 . . ?
C1S O2S C3S 116.4(6) . . ?
O1S C1S O2S 124.4(7) . . ?
O1S C1S C2S 124.2(7) . . ?
O2S C1S C2S 111.4(6) . . ?
C1S C2S H2S1 109.5 . . ?
C1S C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C1S C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
O2S C3S C4S 108.0(8) . . ?
O2S C3S H3S1 110.1 . . ?
C4S C3S H3S1 110.1 . . ?
O2S C3S H3S2 110.1 . . ?
C4S C3S H3S2 110.1 . . ?
H3S1 C3S H3S2 108.4 . . ?
C3S C4S H4S1 109.5 . . ?
C3S C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
C3S C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?
F4 Sb1 F2 178.3(3) . . ?
F4 Sb1 F6 90.6(3) . . ?
F2 Sb1 F6 90.6(3) . . ?
F4 Sb1 F3 89.9(3) . . ?
F2 Sb1 F3 91.3(3) . . ?
F6 Sb1 F3 89.3(3) . . ?
F4 Sb1 F1 88.5(3) . . ?
F2 Sb1 F1 90.3(3) . . ?
F6 Sb1 F1 179.0(3) . . ?
F3 Sb1 F1 90.2(2) . . ?
F4 Sb1 F5 90.2(3) . . ?
F2 Sb1 F5 88.5(3) . . ?
F6 Sb1 F5 90.9(2) . . ?
F3 Sb1 F5 179.8(3) . . ?
F1 Sb1 F5 89.6(2) . . ?
F3A Sb1A F2A 90.0(4) . . ?
F3A Sb1A F5A 179.3(5) . . ?
F2A Sb1A F5A 89.3(4) . . ?
F3A Sb1A F6A 91.9(4) . . ?
F2A Sb1A F6A 92.2(3) . . ?
F5A Sb1A F6A 88.1(4) . . ?
F3A Sb1A F1A 90.8(3) . . ?
F2A Sb1A F1A 91.1(3) . . ?
F5A Sb1A F1A 89.2(3) . . ?
F6A Sb1A F1A 175.7(4) . . ?
F3A Sb1A F4A 88.6(4) . . ?
F2A Sb1A F4A 178.5(4) . . ?
F5A Sb1A F4A 92.1(4) . . ?
F6A Sb1A F4A 87.2(3) . . ?
F1A Sb1A F4A 89.5(3) . . ?
F3B Sb1B F2B 90.1(5) . . ?
F3B Sb1B F5B 179.4(6) . . ?
F2B Sb1B F5B 89.4(6) . . ?
F3B Sb1B F6B 91.9(5) . . ?
F2B Sb1B F6B 92.2(5) . . ?
F5B Sb1B F6B 88.3(5) . . ?
F3B Sb1B F1B 90.7(4) . . ?
F2B Sb1B F1B 91.1(4) . . ?
F5B Sb1B F1B 89.1(4) . . ?
F6B Sb1B F1B 175.8(5) . . ?
F3B Sb1B F4B 88.5(4) . . ?
F2B Sb1B F4B 178.5(5) . . ?
F5B Sb1B F4B 92.0(5) . . ?
F6B Sb1B F4B 87.3(4) . . ?
F1B Sb1B F4B 89.5(4) . . ?
F3C Sb1C F2C 90.0(5) . . ?
F3C Sb1C F5C 179.4(6) . . ?
F2C Sb1C F5C 89.4(5) . . ?
F3C Sb1C F6C 91.9(5) . . ?
F2C Sb1C F6C 92.2(5) . . ?
F5C Sb1C F6C 88.2(5) . . ?
F3C Sb1C F1C 90.8(5) . . ?
F2C Sb1C F1C 91.1(5) . . ?
F5C Sb1C F1C 89.1(5) . . ?
F6C Sb1C F1C 175.8(5) . . ?
F3C Sb1C F4C 88.5(5) . . ?
F2C Sb1C F4C 178.4(5) . . ?
F5C Sb1C F4C 92.1(5) . . ?
F6C Sb1C F4C 87.3(4) . . ?
F1C Sb1C F4C 89.5(4) . . ?
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 N1 2.082(5) . ?
Pd1 P1 2.2117(16) . ?
Pd1 P2 2.2610(17) . ?
Pd1 C1 2.526(7) . ?
Pd1 Fe1 2.7888(10) . ?
Fe1 C3 2.043(7) . ?
Fe1 C4 2.044(7) . ?
Fe1 C8 2.055(7) . ?
Fe1 C9 2.065(6) . ?
Fe1 C10 2.074(6) . ?
Fe1 C7 2.077(7) . ?
Fe1 C2 2.083(7) . ?
Fe1 C5 2.097(7) . ?
Fe1 C6 2.126(6) . ?
Fe1 C1 2.167(7) . ?
P1 C11 1.790(6) . ?
P1 C6 1.791(6) . ?
P1 C17 1.807(6) . ?
P2 C31 1.803(7) . ?
P2 C25 1.806(6) . ?
P2 C24 1.849(7) . ?
N1 C1 1.419(8) . ?
N1 C23 1.486(9) . ?
N1 H1N 0.9875 . ?
C1 C2 1.415(10) . ?
C1 C5 1.449(9) . ?
C2 C3 1.427(10) . ?
C2 H2 0.9500 . ?
C3 C4 1.403(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.417(10) . ?
C4 H4 0.9500 . ?
C5 H5 0.9500 . ?
C6 C7 1.440(8) . ?
C6 C10 1.441(8) . ?
C7 C8 1.410(9) . ?
C7 H7 0.9500 . ?
C8 C9 1.418(9) . ?
C8 H8 0.9500 . ?
C9 C10 1.410(9) . ?
C9 H9 0.9500 . ?
C10 H10 0.9500 . ?
C11 C12 1.389(9) . ?
C11 C16 1.403(9) . ?
C12 C13 1.383(9) . ?
C12 H12 0.9500 . ?
C13 C14 1.374(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(12) . ?
C14 H14 0.9500 . ?
C15 C16 1.398(11) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 C22 1.395(9) . ?
C17 C18 1.401(9) . ?
C18 C19 1.399(9) . ?
C18 H18 0.9500 . ?
C19 C20 1.388(10) . ?
C19 H19 0.9500 . ?
C20 C21 1.382(10) . ?
C20 H20 0.9500 . ?
C21 C22 1.389(9) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 C24 1.526(9) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C30 1.388(9) . ?
C25 C26 1.398(9) . ?
C26 C27 1.379(10) . ?
C26 H26 0.9500 . ?
C27 C28 1.381(12) . ?
C27 H27 0.9500 . ?
C28 C29 1.387(11) . ?
C28 H28 0.9500 . ?
C29 C30 1.392(10) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C32 1.384(11) . ?
C31 C36 1.388(10) . ?
C32 C33 1.400(10) . ?
C32 H32 0.9500 . ?
C33 C34 1.375(14) . ?
C33 H33 0.9500 . ?
C34 C35 1.385(14) . ?
C34 H34 0.9500 . ?
C35 C36 1.383(11) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
O1S C1S 1.211(9) . ?
O2S C1S 1.335(8) . ?
O2S C3S 1.444(9) . ?
C1S C2S 1.493(11) . ?
C2S H2S1 0.9800 . ?
C2S H2S2 0.9800 . ?
C2S H2S3 0.9800 . ?
C3S C4S 1.484(12) . ?
C3S H3S1 0.9900 . ?
C3S H3S2 0.9900 . ?
C4S H4S1 0.9800 . ?
C4S H4S2 0.9800 . ?
C4S H4S3 0.9800 . ?
Sb1 F4 1.850(6) . ?
Sb1 F2 1.864(6) . ?
Sb1 F6 1.864(5) . ?
Sb1 F3 1.874(5) . ?
Sb1 F1 1.876(5) . ?
Sb1 F5 1.879(5) . ?
Sb1A F3A 1.843(6) . ?
Sb1A F2A 1.850(7) . ?
Sb1A F5A 1.853(7) . ?
Sb1A F6A 1.867(6) . ?
Sb1A F1A 1.870(5) . ?
Sb1A F4A 1.882(6) . ?
Sb1B F3B 1.844(7) . ?
Sb1B F2B 1.850(8) . ?
Sb1B F5B 1.852(8) . ?
Sb1B F6B 1.866(6) . ?
Sb1B F1B 1.870(6) . ?
Sb1B F4B 1.882(7) . ?
Sb1C F3C 1.844(7) . ?
Sb1C F2C 1.850(8) . ?
Sb1C F5C 1.852(8) . ?
Sb1C F6C 1.866(7) . ?
Sb1C F1C 1.870(6) . ?
Sb1C F4C 1.882(7) . ?
