#------------------------------------------------------------------------------
#$Date: 2016-03-05 12:06:04 +0200 (Sat, 05 Mar 2016) $
#$Revision: 177837 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/78/7037885.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_7037885
loop_
_publ_author_name
'Qu, Jian'
'Song, Yinglin'
'Ji, Wei'
'Jing, Su'
'Zhu, Dunru'
'Huang, Wei'
'Zheng, Mengxi'
'Li, Yanle'
'Ma, Jing'
_publ_section_title
;
 Macrocyclic Se4N2[7,7]ferrocenophane and Se2N[10]ferrocenophane
 containing benzyl unit: synthesis, complexation, crystal structures,
 electrochemical and optical properties.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3417
_journal_page_last               3428
_journal_paper_doi               10.1039/c5dt04763c
_journal_volume                  45
_journal_year                    2016
_chemical_formula_sum            'C44 H54 Cl2 F12 Fe2 N2 O2 P2 Pd2 Se4'
_chemical_formula_weight         1644.07
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-11-30 deposited with the CCDC.
2016-01-04 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.069(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.594(3)
_cell_length_b                   15.155(3)
_cell_length_c                   13.682(3)
_cell_measurement_reflns_used    4965
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.31
_cell_measurement_theta_min      2.28
_cell_volume                     2679.7(10)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Bruker Apex2 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0355
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_laue_measured_fraction_full 0.989
_diffrn_reflns_laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            18346
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.002
_diffrn_reflns_theta_max         25.002
_diffrn_reflns_theta_min         2.063
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.148
_exptl_absorpt_correction_T_max  0.6360
_exptl_absorpt_correction_T_min  0.5752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.038
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1600
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.120
_refine_diff_density_max         2.457
_refine_diff_density_min         -0.548
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     326
_refine_ls_number_reflns         4673
_refine_ls_number_restraints     26
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0658
_refine_ls_R_factor_gt           0.0460
_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)+(0.0826P)²+1.1176P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1286
_refine_ls_wR_factor_ref         0.1369
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3477
_reflns_number_total             4673
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt04763c2.cif
_cod_data_source_block           qjc10
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'multi-scan ' changed to
'multi-scan' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7037881--7037887.cif.
;
_cod_database_code               7037885
_shelx_shelxl_version_number     2014/7
_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   0.575
_shelx_estimated_absorpt_t_max   0.636
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'
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
C1 C 0.5268(5) 0.2205(4) 0.4199(4) 0.0482(14) Uani 1 1 d . .
C2 C 0.6140(5) 0.2804(5) 0.4366(5) 0.0574(17) Uani 1 1 d . .
H2A H 0.6136 0.3440 0.4494 0.069 Uiso 1 1 d R U
C3 C 0.6969(6) 0.2326(6) 0.4295(5) 0.070(2) Uani 1 1 d . .
H3A H 0.7665 0.2557 0.4382 0.084 Uiso 1 1 d R U
C4 C 0.6666(5) 0.1409(5) 0.4101(4) 0.0601(17) Uani 1 1 d . .
H4A H 0.7109 0.0920 0.4027 0.072 Uiso 1 1 d R U
C5 C 0.5624(5) 0.1345(4) 0.4041(4) 0.0520(15) Uani 1 1 d . .
H5A H 0.5209 0.0804 0.3917 0.062 Uiso 1 1 d R U
C6 C 0.2721(5) -0.1041(4) 0.3401(4) 0.0564(17) Uani 1 1 d . .
C7 C 0.3785(5) -0.1077(5) 0.3432(5) 0.0600(18) Uani 1 1 d . .
H7A H 0.4259 -0.0573 0.3534 0.072 Uiso 1 1 d R U
C8 C 0.4039(6) -0.1972(5) 0.3293(5) 0.069(2) Uani 1 1 d . .
H8A H 0.4721 -0.2189 0.3301 0.082 Uiso 1 1 d R U
C9 C 0.3164(7) -0.2495(5) 0.3186(5) 0.072(2) Uani 1 1 d . .
H9A H 0.3127 -0.3137 0.3097 0.087 Uiso 1 1 d R U
C10 C 0.2335(6) -0.1936(5) 0.3246(5) 0.066(2) Uani 1 1 d . .
H10A H 0.1631 -0.2127 0.3192 0.079 Uiso 1 1 d R U
C11 C 0.1509(6) 0.0161(5) 0.1868(5) 0.068(2) Uani 1 1 d . .
H11A H 0.1544 -0.0385 0.1512 0.081 Uiso 1 1 calc R U
H11B H 0.0806 0.0384 0.1609 0.081 Uiso 1 1 calc R U
C12 C 0.2242(5) 0.0823(4) 0.1657(5) 0.0555(16) Uani 1 1 d . .
H12A H 0.2914 0.0549 0.1779 0.067 Uiso 1 1 calc R U
H12B H 0.1991 0.0993 0.0939 0.067 Uiso 1 1 calc R U
C13 C 0.3136(5) 0.2234(4) 0.2052(4) 0.0495(15) Uani 1 1 d . .
H13A H 0.3748 0.1894 0.2075 0.059 Uiso 1 1 calc R U
H13B H 0.2838 0.2451 0.1356 0.059 Uiso 1 1 calc R U
C14 C 0.3452(5) 0.3003(4) 0.2765(4) 0.0536(16) Uani 1 1 d . .
H14A H 0.2867 0.3397 0.2672 0.064 Uiso 1 1 calc R U
H14B H 0.4000 0.3328 0.2610 0.064 Uiso 1 1 calc R U
C15 C 0.1334(5) 0.2131(5) 0.2150(5) 0.0629(18) Uani 1 1 d . .
H15A H 0.0844 0.1734 0.2307 0.075 Uiso 1 1 calc R U
H15B H 0.1455 0.2617 0.2635 0.075 Uiso 1 1 calc R U
C16 C 0.0854(5) 0.2491(5) 0.1082(5) 0.0580(17) Uani 1 1 d . .
C17 C 0.0285(5) 0.1988(5) 0.0257(6) 0.077(2) Uani 1 1 d . .
H17A H 0.0210 0.1386 0.0345 0.092 Uiso 1 1 calc R U
C18 C -0.0162(6) 0.2354(6) -0.0674(6) 0.087(3) Uani 1 1 d . .
H18A H -0.0526 0.1998 -0.1219 0.104 Uiso 1 1 calc R U
C19 C 0.0939(6) 0.3395(5) 0.0905(6) 0.078(2) Uani 1 1 d . .
H19A H 0.1328 0.3756 0.1434 0.094 Uiso 1 1 calc R U
C20 C 0.0460(7) 0.3740(6) -0.0026(7) 0.095(3) Uani 1 1 d . .
H20A H 0.0505 0.4344 -0.0125 0.113 Uiso 1 1 calc R U
C21 C -0.0091(7) 0.3228(7) -0.0829(7) 0.091(3) Uani 1 1 d . .
H21A H -0.0411 0.3477 -0.1470 0.110 Uiso 1 1 calc R U
C22 C 0.4928(12) 0.0403(11) 0.1387(13) 0.175(6) Uani 1 1 d D U
H22A H 0.4191 0.0388 0.1073 0.263 Uiso 1 1 calc R U
H22B H 0.5184 0.0978 0.1300 0.263 Uiso 1 1 calc R U
H22C H 0.5093 0.0274 0.2107 0.263 Uiso 1 1 calc R U
Se1 Se 0.39426(5) 0.25825(4) 0.42099(5) 0.0527(2) Uani 1 1 d . .
Se2 Se 0.18595(5) -0.00706(5) 0.33641(5) 0.0595(2) Uani 1 1 d . .
Fe1 Fe 0.64614(7) 0.18334(6) 0.54420(6) 0.0475(2) Uani 1 1 d . .
Pd1 Pd 0.29274(3) 0.12417(3) 0.38461(3) 0.04730(18) Uani 1 1 d . .
N1 N 0.2363(3) 0.1634(3) 0.2311(3) 0.0452(11) Uani 1 1 d . .
Cl1 Cl 0.35001(13) 0.08526(12) 0.55339(11) 0.0615(4) Uani 1 1 d . .
P1 P 0.16658(15) 0.50816(14) 0.36927(15) 0.0666(5) Uani 1 1 d . .
F1 F 0.0983(4) 0.5002(3) 0.4443(3) 0.0890(14) Uani 1 1 d . .
F2 F 0.2309(5) 0.5129(5) 0.2922(5) 0.136(2) Uani 1 1 d . .
F3 F 0.2097(6) 0.4131(4) 0.4021(6) 0.140(2) Uani 1 1 d . .
F4 F 0.0730(5) 0.4708(6) 0.2821(5) 0.159(3) Uani 1 1 d . U
F5 F 0.2565(5) 0.5443(5) 0.4579(5) 0.150(3) Uani 1 1 d . .
F6 F 0.1198(6) 0.6010(5) 0.3364(5) 0.146(2) Uani 1 1 d . U
O1 O 0.541(2) -0.0259(16) 0.0900(6) 0.52(2) Uani 1 1 d D U
H1B H 0.5881 -0.0027 0.0730 0.620 Uiso 1 1 calc R U
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'
Se Se -0.0929 2.2259 '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
C5 C1 C2 107.1(6) . .
C5 C1 Se1 130.0(5) . .
C2 C1 Se1 122.8(5) . .
C5 C1 Fe1 69.8(3) . .
C2 C1 Fe1 68.9(3) . .
Se1 C1 Fe1 126.3(3) . .
C3 C2 C1 108.0(6) . .
C3 C2 Fe1 70.9(4) . .
C1 C2 Fe1 69.1(3) . .
C3 C2 H2A 125.7 . .
C1 C2 H2A 126.3 . .
Fe1 C2 H2A 126.5 . .
C2 C3 C4 109.1(6) . .
C2 C3 Fe1 69.9(4) . .
C4 C3 Fe1 69.2(4) . .
C2 C3 H3A 126.0 . .
C4 C3 H3A 125.0 . .
Fe1 C3 H3A 125.5 . .
C5 C4 C3 107.6(6) . .
C5 C4 Fe1 69.9(4) . .
C3 C4 Fe1 69.2(4) . .
C5 C4 H4A 125.9 . .
C3 C4 H4A 126.5 . .
Fe1 C4 H4A 126.2 . .
C4 C5 C1 108.2(6) . .
C4 C5 Fe1 70.1(3) . .
C1 C5 Fe1 69.1(3) . .
C4 C5 H5A 125.9 . .
C1 C5 H5A 125.9 . .
Fe1 C5 H5A 126.1 . .
C7 C6 C10 106.6(6) . .
C7 C6 Se2 130.4(5) . .
C10 C6 Se2 122.5(5) . .
C7 C6 Fe1 69.5(3) . 3_656
C10 C6 Fe1 69.1(3) . 3_656
Se2 C6 Fe1 132.5(4) . 3_656
C8 C7 C6 108.4(6) . .
C8 C7 Fe1 70.6(4) . 3_656
C6 C7 Fe1 69.0(4) . 3_656
C8 C7 H7A 125.8 . .
C6 C7 H7A 125.8 . .
Fe1 C7 H7A 126.0 3_656 .
C9 C8 C7 108.6(7) . .
C9 C8 Fe1 69.7(4) . 3_656
C7 C8 Fe1 68.5(4) . 3_656
C9 C8 H8A 125.6 . .
C7 C8 H8A 125.7 . .
Fe1 C8 H8A 125.7 3_656 .
C8 C9 C10 108.6(7) . .
C8 C9 Fe1 70.4(4) . 3_656
C10 C9 Fe1 68.5(4) . 3_656
C8 C9 H9A 125.9 . .
C10 C9 H9A 125.5 . .
Fe1 C9 H9A 126.0 3_656 .
C9 C10 C6 107.8(7) . .
C9 C10 Fe1 70.3(4) . 3_656
C6 C10 Fe1 69.0(3) . 3_656
C9 C10 H10A 126.1 . .
C6 C10 H10A 126.1 . .
Fe1 C10 H10A 126.2 3_656 .
C12 C11 Se2 110.8(4) . .
C12 C11 H11A 109.5 . .
Se2 C11 H11A 109.5 . .
C12 C11 H11B 109.5 . .
Se2 C11 H11B 109.5 . .
H11A C11 H11B 108.1 . .
N1 C12 C11 112.8(6) . .
N1 C12 H12A 109.0 . .
C11 C12 H12A 109.0 . .
N1 C12 H12B 109.0 . .
C11 C12 H12B 109.0 . .
H12A C12 H12B 107.8 . .
C14 C13 N1 113.3(5) . .
C14 C13 H13A 108.9 . .
N1 C13 H13A 108.9 . .
C14 C13 H13B 108.9 . .
N1 C13 H13B 108.9 . .
H13A C13 H13B 107.7 . .
C13 C14 Se1 109.8(4) . .
C13 C14 H14A 109.7 . .
Se1 C14 H14A 109.7 . .
C13 C14 H14B 109.7 . .
Se1 C14 H14B 109.7 . .
H14A C14 H14B 108.2 . .
C16 C15 N1 114.6(5) . .
C16 C15 H15A 108.6 . .
N1 C15 H15A 108.6 . .
C16 C15 H15B 108.6 . .
N1 C15 H15B 108.6 . .
H15A C15 H15B 107.6 . .
C17 C16 C19 117.0(6) . .
C17 C16 C15 123.8(7) . .
C19 C16 C15 119.2(7) . .
C18 C17 C16 121.2(8) . .
C18 C17 H17A 119.4 . .
C16 C17 H17A 119.4 . .
C17 C18 C21 121.3(8) . .
C17 C18 H18A 119.4 . .
C21 C18 H18A 119.4 . .
C20 C19 C16 120.1(8) . .
C20 C19 H19A 119.9 . .
C16 C19 H19A 119.9 . .
C19 C20 C21 121.7(8) . .
C19 C20 H20A 119.1 . .
C21 C20 H20A 119.1 . .
C18 C21 C20 118.7(7) . .
C18 C21 H21A 120.7 . .
C20 C21 H21A 120.7 . .
O1 C22 H22A 109.5 . .
O1 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
O1 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C1 Se1 C14 96.7(3) . .
C1 Se1 Pd1 103.18(18) . .
C14 Se1 Pd1 94.06(18) . .
C6 Se2 C11 96.6(3) . .
C6 Se2 Pd1 108.65(19) . .
C11 Se2 Pd1 93.85(19) . .
C6 Fe1 C10 41.9(3) 3_656 3_656
C6 Fe1 C2 160.0(3) 3_656 .
C10 Fe1 C2 121.3(3) 3_656 .
C6 Fe1 C7 41.5(3) 3_656 3_656
C10 Fe1 C7 69.5(3) 3_656 3_656
C2 Fe1 C7 155.6(3) . 3_656
C6 Fe1 C1 157.2(3) 3_656 .
C10 Fe1 C1 159.4(3) 3_656 .
C2 Fe1 C1 41.9(2) . .
C7 Fe1 C1 121.0(3) 3_656 .
C6 Fe1 C5 122.1(3) 3_656 .
C10 Fe1 C5 157.3(3) 3_656 .
C2 Fe1 C5 69.5(3) . .
C7 Fe1 C5 109.4(3) 3_656 .
C1 Fe1 C5 41.1(2) . .
C6 Fe1 C3 125.7(3) 3_656 .
C10 Fe1 C3 106.3(3) 3_656 .
C2 Fe1 C3 39.3(3) . .
C7 Fe1 C3 164.7(3) 3_656 .
C1 Fe1 C3 68.2(3) . .
C5 Fe1 C3 68.5(3) . .
C6 Fe1 C4 108.7(3) 3_656 .
C10 Fe1 C4 121.5(3) 3_656 .
C2 Fe1 C4 68.6(3) . .
C7 Fe1 C4 127.2(3) 3_656 .
C1 Fe1 C4 68.4(3) . .
C5 Fe1 C4 40.0(3) . .
C3 Fe1 C4 41.6(3) . .
C6 Fe1 C9 69.7(3) 3_656 3_656
C10 Fe1 C9 41.2(3) 3_656 3_656
C2 Fe1 C9 104.3(3) . 3_656
C7 Fe1 C9 68.5(3) 3_656 3_656
C1 Fe1 C9 122.6(3) . 3_656
C5 Fe1 C9 161.1(3) . 3_656
C3 Fe1 C9 118.6(3) . 3_656
C4 Fe1 C9 155.9(3) . 3_656
C6 Fe1 C8 69.3(3) 3_656 3_656
C10 Fe1 C8 68.5(3) 3_656 3_656
C2 Fe1 C8 118.9(3) . 3_656
C7 Fe1 C8 40.9(3) 3_656 3_656
C1 Fe1 C8 106.8(3) . 3_656
C5 Fe1 C8 126.4(3) . 3_656
C3 Fe1 C8 152.6(3) . 3_656
C4 Fe1 C8 163.8(3) . 3_656
C9 Fe1 C8 39.8(3) 3_656 3_656
N1 Pd1 Cl1 177.76(14) . .
N1 Pd1 Se1 88.64(13) . .
Cl1 Pd1 Se1 90.86(5) . .
N1 Pd1 Se2 87.57(13) . .
Cl1 Pd1 Se2 92.92(5) . .
Se1 Pd1 Se2 176.20(3) . .
C12 N1 C13 108.0(4) . .
C12 N1 C15 112.9(5) . .
C13 N1 C15 109.8(5) . .
C12 N1 Pd1 107.8(3) . .
C13 N1 Pd1 109.9(3) . .
C15 N1 Pd1 108.5(3) . .
F5 P1 F6 93.4(5) . .
F5 P1 F4 177.9(4) . .
F6 P1 F4 86.7(5) . .
F5 P1 F2 92.4(4) . .
F6 P1 F2 91.5(4) . .
F4 P1 F2 89.7(4) . .
F5 P1 F3 88.1(4) . .
F6 P1 F3 177.9(4) . .
F4 P1 F3 91.7(5) . .
F2 P1 F3 89.9(3) . .
F5 P1 F1 89.9(4) . .
F6 P1 F1 89.3(3) . .
F4 P1 F1 88.0(3) . .
F2 P1 F1 177.5(4) . .
F3 P1 F1 89.2(3) . .
C22 O1 H1B 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C5 1.429(9) .
C1 C2 1.453(9) .
C1 Se1 1.895(6) .
C1 Fe1 2.032(6) .
C2 C3 1.368(10) .
C2 Fe1 2.030(6) .
C2 H2A 0.9801 .
C3 C4 1.450(11) .
C3 Fe1 2.042(7) .
C3 H3A 0.9800 .
C4 C5 1.398(9) .
C4 Fe1 2.043(6) .
C4 H4A 0.9799 .
C5 Fe1 2.041(6) .
C5 H5A 0.9800 .
C6 C7 1.435(9) .
C6 C10 1.447(9) .
C6 Se2 1.871(7) .
C6 Fe1 2.023(6) 3_656
C7 C8 1.427(10) .
C7 Fe1 2.030(6) 3_656
C7 H7A 0.9801 .
C8 C9 1.398(10) .
C8 Fe1 2.057(7) 3_656
C8 H8A 0.9801 .
C9 C10 1.433(11) .
C9 Fe1 2.048(7) 3_656
C9 H9A 0.9799 .
C10 Fe1 2.025(6) 3_656
C10 H10A 0.9801 .
C11 C12 1.504(9) .
C11 Se2 1.983(6) .
C11 H11A 0.9700 .
C11 H11B 0.9700 .
C12 N1 1.498(8) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.495(8) .
C13 N1 1.513(7) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 Se1 1.986(6) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 C16 1.506(8) .
C15 N1 1.543(8) .
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 C17 1.383(10) .
C16 C19 1.401(10) .
C17 C18 1.349(10) .
C17 H17A 0.9300 .
C18 C21 1.350(12) .
C18 H18A 0.9300 .
C19 C20 1.344(11) .
C19 H19A 0.9300 .
C20 C21 1.363(13) .
C20 H20A 0.9300 .
C21 H21A 0.9300 .
C22 O1 1.468(10) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
Se1 Pd1 2.4198(9) .
Se2 Pd1 2.4297(9) .
Fe1 C6 2.023(6) 3_656
Fe1 C10 2.025(6) 3_656
Fe1 C7 2.030(6) 3_656
Fe1 C9 2.048(7) 3_656
Fe1 C8 2.057(7) 3_656
Pd1 N1 2.087(4) .
Pd1 Cl1 2.2741(16) .
P1 F5 1.531(6) .
P1 F6 1.551(6) .
P1 F4 1.555(6) .
P1 F2 1.566(6) .
P1 F3 1.568(6) .
P1 F1 1.588(5) .
O1 H1B 0.8200 .
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_4
C5 C1 C2 C3 0.9(7) . .
Se1 C1 C2 C3 -179.1(4) . .
Fe1 C1 C2 C3 60.5(4) . .
C5 C1 C2 Fe1 -59.6(4) . .
Se1 C1 C2 Fe1 120.4(4) . .
C1 C2 C3 C4 -1.1(7) . .
Fe1 C2 C3 C4 58.3(4) . .
C1 C2 C3 Fe1 -59.4(4) . .
C2 C3 C4 C5 0.9(7) . .
Fe1 C3 C4 C5 59.6(4) . .
C2 C3 C4 Fe1 -58.6(5) . .
C3 C4 C5 C1 -0.3(7) . .
Fe1 C4 C5 C1 58.8(4) . .
C3 C4 C5 Fe1 -59.1(4) . .
C2 C1 C5 C4 -0.3(6) . .
Se1 C1 C5 C4 179.7(4) . .
Fe1 C1 C5 C4 -59.4(4) . .
C2 C1 C5 Fe1 59.0(4) . .
Se1 C1 C5 Fe1 -120.9(5) . .
C10 C6 C7 C8 0.4(7) . .
Se2 C6 C7 C8 -171.2(5) . .
Fe1 C6 C7 C8 59.8(4) 3_656 .
C10 C6 C7 Fe1 -59.5(4) . 3_656
Se2 C6 C7 Fe1 128.9(5) . 3_656
C6 C7 C8 C9 -0.5(7) . .
Fe1 C7 C8 C9 58.3(4) 3_656 .
C6 C7 C8 Fe1 -58.8(4) . 3_656
C7 C8 C9 C10 0.5(7) . .
Fe1 C8 C9 C10 58.1(4) 3_656 .
C7 C8 C9 Fe1 -57.6(4) . 3_656
C8 C9 C10 C6 -0.2(7) . .
Fe1 C9 C10 C6 59.0(4) 3_656 .
C8 C9 C10 Fe1 -59.2(5) . 3_656
C7 C6 C10 C9 -0.1(7) . .
Se2 C6 C10 C9 172.4(4) . .
Fe1 C6 C10 C9 -59.8(4) 3_656 .
C7 C6 C10 Fe1 59.7(4) . 3_656
Se2 C6 C10 Fe1 -127.9(5) . 3_656
Se2 C11 C12 N1 -49.9(7) . .
N1 C13 C14 Se1 53.3(6) . .
N1 C15 C16 C17 79.9(9) . .
N1 C15 C16 C19 -103.0(8) . .
C19 C16 C17 C18 0.2(12) . .
C15 C16 C17 C18 177.3(7) . .
C16 C17 C18 C21 -1.5(14) . .
C17 C16 C19 C20 1.6(12) . .
C15 C16 C19 C20 -175.7(8) . .
C16 C19 C20 C21 -2.1(14) . .
C17 C18 C21 C20 1.0(14) . .
C19 C20 C21 C18 0.7(15) . .
C5 C1 Se1 C14 -97.0(6) . .
C2 C1 Se1 C14 83.1(5) . .
Fe1 C1 Se1 C14 169.8(4) . .
C5 C1 Se1 Pd1 -1.2(6) . .
C2 C1 Se1 Pd1 178.8(4) . .
Fe1 C1 Se1 Pd1 -94.4(3) . .
C7 C6 Se2 C11 80.9(6) . .
C10 C6 Se2 C11 -89.5(5) . .
Fe1 C6 Se2 C11 179.8(4) 3_656 .
C7 C6 Se2 Pd1 -15.4(6) . .
C10 C6 Se2 Pd1 174.1(4) . .
Fe1 C6 Se2 Pd1 83.5(4) 3_656 .
C11 C12 N1 C13 178.4(5) . .
C11 C12 N1 C15 -60.1(6) . .
C11 C12 N1 Pd1 59.7(5) . .
C14 C13 N1 C12 -171.1(5) . .
C14 C13 N1 C15 65.5(6) . .
C14 C13 N1 Pd1 -53.7(5) . .
C16 C15 N1 C12 -63.2(7) . .
C16 C15 N1 C13 57.3(7) . .
C16 C15 N1 Pd1 177.5(5) . .
