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#$Date: 2022-08-18 01:00:01 +0300 (Thu, 18 Aug 2022) $
#$Revision: 277287 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/05/7130551.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_7130551
loop_
_publ_author_name
'Li, Zikang'
'Lau, Mei-Tung'
'Li, Jiahua'
'Qiu, Feng'
'Meng, Zhengong'
'Wong, Wai-Yeung'
_publ_section_title
;
 Seeded-growth self-assembled polymerization of a ferrocene-bearing
 palladium(II)-terpyridyl bimetallic complex.
;
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_paper_doi               10.1039/d2cc02375j
_journal_year                    2022
_chemical_formula_moiety         'C29 H25 B2 F8 Fe N5 Pd'
_chemical_formula_sum            'C29 H25 B2 F8 Fe N5 Pd'
_chemical_formula_weight         779.41
_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   geom
_audit_block_doi                 10.5517/ccdc.csd.cc1ncsg8
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-02-02 deposited with the CCDC.	2022-08-16 downloaded from the CCDC.
;
_cell_angle_alpha                90.56(2)
_cell_angle_beta                 112.57(2)
_cell_angle_gamma                109.78(2)
_cell_formula_units_Z            2
_cell_length_a                   11.2240(10)
_cell_length_b                   11.5166(10)
_cell_length_c                   13.5262(10)
_cell_measurement_reflns_used    9877
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      30.97
_cell_measurement_theta_min      2.71
_cell_volume                     1499.5(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.959
_diffrn_measured_fraction_theta_max 0.945
_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_reflns_av_R_equivalents  0.0176
_diffrn_reflns_av_unetI/netI     0.0292
_diffrn_reflns_Laue_measured_fraction_full 0.959
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            15868
_diffrn_reflns_point_group_measured_fraction_full 0.959
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.973
_diffrn_reflns_theta_min         2.714
_exptl_absorpt_coefficient_mu    1.163
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.6265
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.641
_refine_diff_density_min         -0.775
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     430
_refine_ls_number_reflns         9012
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0461
_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)+(0.0416P)²+3.6490P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1101
_refine_ls_wR_factor_ref         0.1211
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7663
_reflns_number_total             9012
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2cc02375j2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        1499.6(3)
_cod_database_code               7130551
_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.
;
_shelxl_version_number           2013-2
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 0.58599(2) 0.55208(2) 0.26413(2) 0.02361(7) Uani 1 1 d . . . . .
Fe2 Fe 1.30238(4) 0.94634(4) 0.64683(4) 0.02616(10) Uani 1 1 d . . . . .
N1 N 0.5960(2) 0.4703(2) 0.39783(19) 0.0225(4) Uani 1 1 d . . . . .
N2 N 0.7834(2) 0.6225(2) 0.34813(18) 0.0212(4) Uani 1 1 d . . . . .
N3 N 0.6432(3) 0.6520(2) 0.1561(2) 0.0267(5) Uani 1 1 d . . . . .
N4 N 0.3777(3) 0.4853(3) 0.1824(2) 0.0285(5) Uani 1 1 d . . . . .
N5 N 0.2169(9) -0.2707(6) 0.1840(5) 0.126(3) Uani 1 1 d . . . . .
C1 C 0.4908(3) 0.3845(3) 0.4114(2) 0.0266(6) Uani 1 1 d . . . . .
H1 H 0.3995 0.3593 0.3558 0.032 Uiso 1 1 calc R U . . .
C2 C 0.5127(4) 0.3315(3) 0.5057(3) 0.0320(6) Uani 1 1 d . . . . .
H2 H 0.4374 0.2692 0.5137 0.038 Uiso 1 1 calc R U . . .
C3 C 0.6446(4) 0.3702(3) 0.5873(3) 0.0326(6) Uani 1 1 d . . . . .
H3 H 0.6607 0.3354 0.6524 0.039 Uiso 1 1 calc R U . . .
C4 C 0.7539(3) 0.4606(3) 0.5737(2) 0.0278(6) Uani 1 1 d . . . . .
H4 H 0.8451 0.4892 0.6297 0.033 Uiso 1 1 calc R U . . .
C5 C 0.7277(3) 0.5080(3) 0.4775(2) 0.0231(5) Uani 1 1 d . . . . .
C6 C 0.8356(3) 0.5969(3) 0.4495(2) 0.0212(5) Uani 1 1 d . . . . .
C7 C 0.9760(3) 0.6508(3) 0.5126(2) 0.0238(5) Uani 1 1 d . . . . .
H7 H 1.0136 0.6335 0.5842 0.029 Uiso 1 1 calc R U . . .
C8 C 1.0636(3) 0.7317(3) 0.4703(2) 0.0234(5) Uani 1 1 d . . . . .
C9 C 1.0044(3) 0.7551(3) 0.3642(2) 0.0254(5) Uani 1 1 d . . . . .
H9 H 1.0614 0.8087 0.3337 0.030 Uiso 1 1 calc R U . . .
C10 C 0.8634(3) 0.6998(3) 0.3049(2) 0.0240(5) Uani 1 1 d . . . . .
C11 C 0.7821(3) 0.7146(3) 0.1937(2) 0.0265(6) Uani 1 1 d . . . . .
C12 C 0.8411(4) 0.7868(3) 0.1312(3) 0.0335(7) Uani 1 1 d . . . . .
H12 H 0.9387 0.8314 0.1593 0.040 Uiso 1 1 calc R U . . .
C13 C 0.7560(4) 0.7930(3) 0.0273(3) 0.0396(8) Uani 1 1 d . . . . .
H13 H 0.7945 0.8405 -0.0176 0.047 Uiso 1 1 calc R U . . .
C14 C 0.6147(4) 0.7294(4) -0.0103(3) 0.0403(8) Uani 1 1 d . . . . .
H14 H 0.5548 0.7333 -0.0814 0.048 Uiso 1 1 calc R U . . .
C15 C 0.5599(4) 0.6597(3) 0.0560(2) 0.0313(6) Uani 1 1 d . . . . .
H15 H 0.4623 0.6170 0.0301 0.038 Uiso 1 1 calc R U . . .
C16 C 1.2127(3) 0.7899(3) 0.5347(2) 0.0248(5) Uani 1 1 d . . . . .
C17 C 1.2873(3) 0.7647(3) 0.6400(3) 0.0300(6) Uani 1 1 d . . . . .
H17 H 1.2488 0.7050 0.6782 0.036 Uiso 1 1 calc R U . . .
C18 C 1.4280(3) 0.8445(3) 0.6764(3) 0.0335(7) Uani 1 1 d . . . . .
H18 H 1.5008 0.8472 0.7434 0.040 Uiso 1 1 calc R U . . .
C19 C 1.4426(3) 0.9199(4) 0.5964(3) 0.0368(7) Uani 1 1 d . . . . .
H19 H 1.5266 0.9819 0.6007 0.044 Uiso 1 1 calc R U . . .
C20 C 1.3101(3) 0.8867(3) 0.5086(3) 0.0317(6) Uani 1 1 d . . . . .
H20 H 1.2898 0.9225 0.4441 0.038 Uiso 1 1 calc R U . . .
C21 C 1.1490(4) 1.0041(4) 0.6478(4) 0.0461(9) Uani 1 1 d . . . . .
H21 H 1.0521 0.9648 0.6048 0.055 Uiso 1 1 calc R U . . .
C22 C 1.2211(5) 0.9791(5) 0.7516(4) 0.0513(10) Uani 1 1 d . . . . .
H22 H 1.1827 0.9200 0.7902 0.062 Uiso 1 1 calc R U . . .
C23 C 1.3638(5) 1.0607(5) 0.7870(4) 0.0540(11) Uani 1 1 d . . . . .
H23 H 1.4372 1.0661 0.8545 0.065 Uiso 1 1 calc R U . . .
C24 C 1.3768(5) 1.1315(4) 0.7048(4) 0.0526(11) Uani 1 1 d . . . . .
H24 H 1.4604 1.1921 0.7071 0.063 Uiso 1 1 calc R U . . .
C25 C 1.2439(4) 1.0969(4) 0.6183(4) 0.0481(9) Uani 1 1 d . . . . .
H25 H 1.2224 1.1299 0.5523 0.058 Uiso 1 1 calc R U . . .
C26 C 0.2610(3) 0.4502(3) 0.1469(2) 0.0314(6) Uani 1 1 d . . . . .
C27 C 0.1098(4) 0.4037(4) 0.1028(4) 0.0483(10) Uani 1 1 d . . . . .
H27A H 0.0751 0.3217 0.1235 0.072 Uiso 1 1 calc R U . . .
H27B H 0.0720 0.3958 0.0236 0.072 Uiso 1 1 calc R U . . .
H27C H 0.0805 0.4623 0.1319 0.072 Uiso 1 1 calc R U . . .
C28 C 0.2190(6) -0.1945(5) 0.1318(4) 0.0684(15) Uani 1 1 d . . . . .
C29 C 0.2223(6) -0.0964(5) 0.0659(4) 0.0645(14) Uani 1 1 d . . . . .
H29A H 0.1488 -0.1302 -0.0073 0.097 Uiso 1 1 calc R U . . .
H29B H 0.3128 -0.0635 0.0620 0.097 Uiso 1 1 calc R U . . .
H29C H 0.2074 -0.0290 0.0984 0.097 Uiso 1 1 calc R U . . .
B1 B 0.1583(4) 0.1181(4) 0.2462(3) 0.0366(8) Uani 1 1 d . . . . .
B2 B 0.8101(5) 0.4030(5) 0.1472(3) 0.0423(9) Uani 1 1 d . . . . .
F1 F 0.0337(3) 0.0857(3) 0.1578(3) 0.0753(10) Uani 1 1 d . . . . .
F2 F 0.1723(4) 0.0103(3) 0.2824(3) 0.0790(10) Uani 1 1 d . . . . .
F3 F 0.1679(4) 0.1979(4) 0.3265(3) 0.0945(14) Uani 1 1 d . . . . .
F4 F 0.2645(2) 0.1774(2) 0.21363(19) 0.0471(6) Uani 1 1 d . . . . .
F5 F 0.6974(3) 0.3986(3) 0.1657(2) 0.0657(8) Uani 1 1 d D . . . .
F6' F 0.910(2) 0.5522(18) 0.178(2) 0.183(19) Uiso 0.164(7) 1 d D . P . .
F6 F 0.8234(5) 0.4851(5) 0.0788(4) 0.0899(17) Uani 0.836(7) 1 d . . P . .
F7 F 0.9205(3) 0.4430(5) 0.2464(3) 0.0771(16) Uani 0.836(7) 1 d . . P . .
F7' F 0.9023(15) 0.3539(17) 0.2149(12) 0.050(4) Uiso 0.164(7) 1 d D . P . .
F8' F 0.7918(17) 0.3822(19) 0.0381(13) 0.065(6) Uiso 0.164(7) 1 d D . P . .
F8 F 0.7944(6) 0.2901(4) 0.1068(4) 0.1002(19) Uani 0.836(7) 1 d . . P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Pd Pd -0.9988 1.0072 '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'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 '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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1016/j.jorganchem.2017.06.006 2017
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
N2 Pd1 N4 176.43(11) . . ?
N2 Pd1 N1 80.77(10) . . ?
N4 Pd1 N1 98.15(10) . . ?
N2 Pd1 N3 80.89(10) . . ?
N4 Pd1 N3 100.29(11) . . ?
N1 Pd1 N3 161.53(10) . . ?
C16 Fe2 C20 41.27(12) . . ?
C16 Fe2 C24 157.57(18) . . ?
C20 Fe2 C24 120.83(18) . . ?
C16 Fe2 C23 160.54(18) . . ?
C20 Fe2 C23 157.05(18) . . ?
C24 Fe2 C23 40.6(2) . . ?
C16 Fe2 C17 41.47(12) . . ?
C20 Fe2 C17 69.32(14) . . ?
C24 Fe2 C17 158.97(17) . . ?
C23 Fe2 C17 123.62(18) . . ?
C16 Fe2 C25 122.08(16) . . ?
C20 Fe2 C25 106.23(18) . . ?
C24 Fe2 C25 40.65(18) . . ?
C23 Fe2 C25 68.3(2) . . ?
C17 Fe2 C25 159.43(15) . . ?
C16 Fe2 C19 68.92(13) . . ?
C20 Fe2 C19 40.84(13) . . ?
C24 Fe2 C19 106.20(18) . . ?
C23 Fe2 C19 121.77(18) . . ?
C17 Fe2 C19 68.49(15) . . ?
C25 Fe2 C19 122.05(18) . . ?
C16 Fe2 C22 123.48(17) . . ?
C20 Fe2 C22 159.64(17) . . ?
C24 Fe2 C22 69.0(2) . . ?
C23 Fe2 C22 41.19(19) . . ?
C17 Fe2 C22 108.14(17) . . ?
C25 Fe2 C22 68.7(2) . . ?
C19 Fe2 C22 158.61(18) . . ?
C16 Fe2 C21 108.17(15) . . ?
C20 Fe2 C21 123.18(16) . . ?
C24 Fe2 C21 68.06(18) . . ?
C23 Fe2 C21 67.97(19) . . ?
C17 Fe2 C21 124.09(16) . . ?
C25 Fe2 C21 40.45(18) . . ?
C19 Fe2 C21 158.86(18) . . ?
C22 Fe2 C21 40.40(19) . . ?
C16 Fe2 C18 68.71(13) . . ?
C20 Fe2 C18 68.58(14) . . ?
C24 Fe2 C18 122.63(17) . . ?
C23 Fe2 C18 107.90(18) . . ?
C17 Fe2 C18 40.34(13) . . ?
C25 Fe2 C18 158.41(16) . . ?
C19 Fe2 C18 40.48(15) . . ?
C22 Fe2 C18 123.37(18) . . ?
C21 Fe2 C18 159.72(17) . . ?
C1 N1 C5 120.1(2) . . ?
C1 N1 Pd1 126.7(2) . . ?
C5 N1 Pd1 113.16(18) . . ?
C10 N2 C6 122.7(2) . . ?
C10 N2 Pd1 118.46(19) . . ?
C6 N2 Pd1 118.81(18) . . ?
C15 N3 C11 119.6(3) . . ?
C15 N3 Pd1 127.3(2) . . ?
C11 N3 Pd1 113.07(19) . . ?
C26 N4 Pd1 172.9(3) . . ?
N1 C1 C2 121.1(3) . . ?
N1 C1 H1 119.5 . . ?
C2 C1 H1 119.5 . . ?
C3 C2 C1 119.4(3) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 119.5(3) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 119.0(3) . . ?
C5 C4 H4 120.5 . . ?
C3 C4 H4 120.5 . . ?
N1 C5 C4 120.9(3) . . ?
N1 C5 C6 114.6(2) . . ?
C4 C5 C6 124.4(3) . . ?
N2 C6 C7 119.7(2) . . ?
N2 C6 C5 112.5(2) . . ?
C7 C6 C5 127.8(3) . . ?
C6 C7 C8 119.5(3) . . ?
C6 C7 H7 120.2 . . ?
C8 C7 H7 120.2 . . ?
C9 C8 C7 118.6(3) . . ?
C9 C8 C16 120.4(3) . . ?
C7 C8 C16 121.0(3) . . ?
C10 C9 C8 119.6(3) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
N2 C10 C9 119.9(3) . . ?
N2 C10 C11 112.5(3) . . ?
C9 C10 C11 127.5(3) . . ?
N3 C11 C12 121.6(3) . . ?
N3 C11 C10 115.0(2) . . ?
C12 C11 C10 123.4(3) . . ?
C13 C12 C11 119.0(3) . . ?
C13 C12 H12 120.5 . . ?
C11 C12 H12 120.5 . . ?
C14 C13 C12 119.2(3) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C13 C14 C15 119.8(3) . . ?
C13 C14 H14 120.1 . . ?
C15 C14 H14 120.1 . . ?
N3 C15 C14 120.8(3) . . ?
N3 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C20 C16 C17 107.5(3) . . ?
C20 C16 C8 126.7(3) . . ?
C17 C16 C8 125.7(3) . . ?
C20 C16 Fe2 69.44(18) . . ?
C17 C16 Fe2 69.75(18) . . ?
C8 C16 Fe2 123.5(2) . . ?
C18 C17 C16 107.8(3) . . ?
C18 C17 Fe2 70.4(2) . . ?
C16 C17 Fe2 68.78(18) . . ?
C18 C17 H17 126.1 . . ?
C16 C17 H17 126.1 . . ?
Fe2 C17 H17 126.3 . . ?
C17 C18 C19 108.6(3) . . ?
C17 C18 Fe2 69.26(19) . . ?
C19 C18 Fe2 69.4(2) . . ?
C17 C18 H18 125.7 . . ?
C19 C18 H18 125.7 . . ?
Fe2 C18 H18 127.2 . . ?
C18 C19 C20 108.2(3) . . ?
C18 C19 Fe2 70.12(19) . . ?
C20 C19 Fe2 68.95(18) . . ?
C18 C19 H19 125.9 . . ?
C20 C19 H19 125.9 . . ?
Fe2 C19 H19 126.6 . . ?
C19 C20 C16 107.9(3) . . ?
C19 C20 Fe2 70.21(19) . . ?
C16 C20 Fe2 69.30(17) . . ?
C19 C20 H20 126.1 . . ?
C16 C20 H20 126.1 . . ?
Fe2 C20 H20 126.0 . . ?
C25 C21 C22 109.3(4) . . ?
C25 C21 Fe2 69.5(2) . . ?
C22 C21 Fe2 69.8(2) . . ?
C25 C21 H21 125.4 . . ?
C22 C21 H21 125.4 . . ?
Fe2 C21 H21 126.9 . . ?
C21 C22 C23 106.4(4) . . ?
C21 C22 Fe2 69.8(2) . . ?
C23 C22 Fe2 68.9(2) . . ?
C21 C22 H22 126.8 . . ?
C23 C22 H22 126.8 . . ?
Fe2 C22 H22 126.1 . . ?
C24 C23 C22 108.5(4) . . ?
C24 C23 Fe2 69.6(2) . . ?
C22 C23 Fe2 70.0(2) . . ?
C24 C23 H23 125.7 . . ?
C22 C23 H23 125.7 . . ?
Fe2 C23 H23 126.3 . . ?
C23 C24 C25 108.2(4) . . ?
C23 C24 Fe2 69.9(2) . . ?
C25 C24 Fe2 70.2(2) . . ?
C23 C24 H24 125.9 . . ?
C25 C24 H24 125.9 . . ?
Fe2 C24 H24 125.6 . . ?
C24 C25 C21 107.6(4) . . ?
C24 C25 Fe2 69.2(2) . . ?
C21 C25 Fe2 70.0(2) . . ?
C24 C25 H25 126.2 . . ?
C21 C25 H25 126.2 . . ?
Fe2 C25 H25 126.2 . . ?
N4 C26 C27 178.8(4) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N5 C28 C29 179.5(6) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
F3 B1 F1 111.9(4) . . ?
F3 B1 F2 111.0(4) . . ?
F1 B1 F2 108.2(3) . . ?
F3 B1 F4 108.4(3) . . ?
F1 B1 F4 108.5(3) . . ?
F2 B1 F4 108.8(4) . . ?
F8 B2 F6 111.8(5) . . ?
F8 B2 F5 111.0(5) . . ?
F6 B2 F5 106.7(4) . . ?
F8 B2 F7 109.5(5) . . ?
F6 B2 F7 111.9(5) . . ?
F5 B2 F7 105.7(4) . . ?
F8 B2 F7' 65.5(8) . . ?
F6 B2 F7' 131.5(8) . . ?
F5 B2 F7' 119.5(7) . . ?
F7 B2 F7' 44.0(7) . . ?
F8 B2 F8' 62.0(9) . . ?
F6 B2 F8' 50.5(8) . . ?
F5 B2 F8' 117.7(7) . . ?
F7 B2 F8' 136.1(8) . . ?
F7' B2 F8' 112.0(9) . . ?
F8 B2 F6' 144.2(9) . . ?
F6 B2 F6' 52.3(10) . . ?
F5 B2 F6' 104.6(9) . . ?
F7 B2 F6' 62.4(10) . . ?
F7' B2 F6' 99.8(9) . . ?
F8' B2 F6' 98.5(9) . . ?
F6 F6' F7 100.1(12) . . ?
F6 F6' B2 52.2(7) . . ?
F7 F6' B2 50.2(6) . . ?
F8' F6 B2 68.0(8) . . ?
F8' F6 F6' 134.3(14) . . ?
B2 F6 F6' 75.6(10) . . ?
F7' F7 B2 68.6(9) . . ?
F7' F7 F6' 124.3(13) . . ?
B2 F7 F6' 67.4(9) . . ?
F7 F7' B2 67.4(9) . . ?
F7 F7' F8 123.0(12) . . ?
B2 F7' F8 55.7(6) . . ?
F6 F8' B2 61.5(8) . . ?
F6 F8' F8 117.0(12) . . ?
B2 F8' F8 56.1(7) . . ?
B2 F8 F8' 61.9(8) . . ?
B2 F8 F7' 58.8(7) . . ?
F8' F8 F7' 106.8(10) . . ?
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 N2 1.922(2) . ?
Pd1 N4 2.015(3) . ?
Pd1 N1 2.030(2) . ?
Pd1 N3 2.031(2) . ?
Fe2 C16 2.026(3) . ?
Fe2 C20 2.028(3) . ?
Fe2 C24 2.030(4) . ?
Fe2 C23 2.034(4) . ?
Fe2 C17 2.039(3) . ?
Fe2 C25 2.043(4) . ?
Fe2 C19 2.045(3) . ?
Fe2 C22 2.049(4) . ?
Fe2 C21 2.049(4) . ?
Fe2 C18 2.054(3) . ?
N1 C1 1.337(4) . ?
N1 C5 1.367(4) . ?
N2 C10 1.347(3) . ?
N2 C6 1.348(3) . ?
N3 C15 1.343(4) . ?
N3 C11 1.353(4) . ?
N4 C26 1.125(4) . ?
N5 C28 1.132(8) . ?
C1 C2 1.391(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.378(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.392(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.477(4) . ?
C6 C7 1.375(4) . ?
C7 C8 1.409(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.404(4) . ?
C8 C16 1.456(4) . ?
C9 C10 1.373(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.477(4) . ?
C11 C12 1.384(4) . ?
C12 C13 1.382(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.378(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.389(5) . ?
C14 H14 0.9500 . ?
C15 H15 0.9500 . ?
C16 C20 1.429(4) . ?
C16 C17 1.439(4) . ?
C17 C18 1.411(4) . ?
C17 H17 0.9500 . ?
C18 C19 1.418(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.421(5) . ?
C19 H19 0.9500 . ?
C20 H20 0.9500 . ?
C21 C25 1.415(6) . ?
C21 C22 1.415(7) . ?
C21 H21 0.9500 . ?
C22 C23 1.436(7) . ?
C22 H22 0.9500 . ?
C23 C24 1.408(7) . ?
C23 H23 0.9500 . ?
C24 C25 1.415(6) . ?
C24 H24 0.9500 . ?
C25 H25 0.9500 . ?
C26 C27 1.458(5) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.444(7) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
B1 F3 1.364(5) . ?
B1 F1 1.371(5) . ?
B1 F2 1.375(5) . ?
B1 F4 1.393(4) . ?
B2 F8 1.333(6) . ?
B2 F6 1.342(6) . ?
B2 F5 1.365(5) . ?
B2 F7 1.369(5) . ?
B2 F7' 1.381(15) . ?
B2 F8' 1.416(16) . ?
B2 F6' 1.65(2) . ?
F6' F6 1.34(2) . ?
F6' F7 1.58(2) . ?
F6 F8' 1.177(19) . ?
F7 F7' 1.029(16) . ?
F7' F8 1.470(16) . ?
F8' F8 1.417(18) . ?
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
C5 N1 C1 C2 -0.4(4) . . . . ?
Pd1 N1 C1 C2 177.1(2) . . . . ?
N1 C1 C2 C3 1.4(5) . . . . ?
C1 C2 C3 C4 -0.7(5) . . . . ?
C2 C3 C4 C5 -1.1(5) . . . . ?
C1 N1 C5 C4 -1.4(4) . . . . ?
Pd1 N1 C5 C4 -179.2(2) . . . . ?
C1 N1 C5 C6 176.2(3) . . . . ?
Pd1 N1 C5 C6 -1.7(3) . . . . ?
C3 C4 C5 N1 2.1(5) . . . . ?
C3 C4 C5 C6 -175.2(3) . . . . ?
C10 N2 C6 C7 -0.1(4) . . . . ?
Pd1 N2 C6 C7 -177.2(2) . . . . ?
C10 N2 C6 C5 -179.0(3) . . . . ?
Pd1 N2 C6 C5 4.0(3) . . . . ?
N1 C5 C6 N2 -1.3(4) . . . . ?
C4 C5 C6 N2 176.2(3) . . . . ?
N1 C5 C6 C7 179.9(3) . . . . ?
C4 C5 C6 C7 -2.6(5) . . . . ?
N2 C6 C7 C8 -0.3(4) . . . . ?
C5 C6 C7 C8 178.4(3) . . . . ?
C6 C7 C8 C9 0.0(4) . . . . ?
C6 C7 C8 C16 -179.7(3) . . . . ?
C7 C8 C9 C10 0.6(4) . . . . ?
C16 C8 C9 C10 -179.6(3) . . . . ?
C6 N2 C10 C9 0.7(4) . . . . ?
Pd1 N2 C10 C9 177.8(2) . . . . ?
C6 N2 C10 C11 -179.0(3) . . . . ?
Pd1 N2 C10 C11 -1.9(3) . . . . ?
C8 C9 C10 N2 -0.9(5) . . . . ?
C8 C9 C10 C11 178.7(3) . . . . ?
C15 N3 C11 C12 -0.1(5) . . . . ?
Pd1 N3 C11 C12 179.2(3) . . . . ?
C15 N3 C11 C10 179.7(3) . . . . ?
Pd1 N3 C11 C10 -0.9(3) . . . . ?
N2 C10 C11 N3 1.8(4) . . . . ?
C9 C10 C11 N3 -177.9(3) . . . . ?
N2 C10 C11 C12 -178.3(3) . . . . ?
C9 C10 C11 C12 2.0(5) . . . . ?
N3 C11 C12 C13 -1.2(5) . . . . ?
C10 C11 C12 C13 179.0(3) . . . . ?
C11 C12 C13 C14 1.4(6) . . . . ?
C12 C13 C14 C15 -0.4(6) . . . . ?
C11 N3 C15 C14 1.1(5) . . . . ?
Pd1 N3 C15 C14 -178.1(3) . . . . ?
C13 C14 C15 N3 -0.9(6) . . . . ?
C9 C8 C16 C20 9.9(5) . . . . ?
C7 C8 C16 C20 -170.3(3) . . . . ?
C9 C8 C16 C17 -173.9(3) . . . . ?
C7 C8 C16 C17 5.9(5) . . . . ?
C9 C8 C16 Fe2 98.2(3) . . . . ?
C7 C8 C16 Fe2 -82.1(3) . . . . ?
C20 C16 C17 C18 -0.5(4) . . . . ?
C8 C16 C17 C18 -177.3(3) . . . . ?
Fe2 C16 C17 C18 -59.9(2) . . . . ?
C20 C16 C17 Fe2 59.4(2) . . . . ?
C8 C16 C17 Fe2 -117.4(3) . . . . ?
C16 C17 C18 C19 0.5(4) . . . . ?
Fe2 C17 C18 C19 -58.3(3) . . . . ?
C16 C17 C18 Fe2 58.8(2) . . . . ?
C17 C18 C19 C20 -0.3(4) . . . . ?
Fe2 C18 C19 C20 -58.6(3) . . . . ?
C17 C18 C19 Fe2 58.3(2) . . . . ?
C18 C19 C20 C16 0.0(4) . . . . ?
Fe2 C19 C20 C16 -59.3(2) . . . . ?
C18 C19 C20 Fe2 59.3(3) . . . . ?
C17 C16 C20 C19 0.3(4) . . . . ?
C8 C16 C20 C19 177.0(3) . . . . ?
Fe2 C16 C20 C19 59.9(2) . . . . ?
C17 C16 C20 Fe2 -59.6(2) . . . . ?
C8 C16 C20 Fe2 117.2(3) . . . . ?
C25 C21 C22 C23 1.0(5) . . . . ?
Fe2 C21 C22 C23 59.4(3) . . . . ?
C25 C21 C22 Fe2 -58.4(3) . . . . ?
C21 C22 C23 C24 -1.0(5) . . . . ?
Fe2 C22 C23 C24 59.0(3) . . . . ?
C21 C22 C23 Fe2 -60.1(3) . . . . ?
C22 C23 C24 C25 0.6(5) . . . . ?
Fe2 C23 C24 C25 59.9(3) . . . . ?
C22 C23 C24 Fe2 -59.3(3) . . . . ?
C23 C24 C25 C21 0.0(5) . . . . ?
Fe2 C24 C25 C21 59.7(3) . . . . ?
C23 C24 C25 Fe2 -59.8(3) . . . . ?
C22 C21 C25 C24 -0.6(5) . . . . ?
Fe2 C21 C25 C24 -59.2(3) . . . . ?
C22 C21 C25 Fe2 58.6(3) . . . . ?
F8 B2 F6' F6 74.4(18) . . . . ?
F5 B2 F6' F6 -100.1(7) . . . . ?
F7 B2 F6' F6 159.6(11) . . . . ?
F7' B2 F6' F6 135.7(9) . . . . ?
F8' B2 F6' F6 21.6(11) . . . . ?
F8 B2 F6' F7 -85.2(17) . . . . ?
F6 B2 F6' F7 -159.6(11) . . . . ?
F5 B2 F6' F7 100.3(6) . . . . ?
F7' B2 F6' F7 -23.9(9) . . . . ?
F8' B2 F6' F7 -138.0(8) . . . . ?
F8 B2 F6 F8' 9.2(10) . . . . ?
F5 B2 F6 F8' -112.4(9) . . . . ?
F7 B2 F6 F8' 132.4(9) . . . . ?
F7' B2 F6 F8' 85.2(13) . . . . ?
F6' B2 F6 F8' 151.9(14) . . . . ?
F8 B2 F6 F6' -142.7(11) . . . . ?
F5 B2 F6 F6' 95.7(11) . . . . ?
F7 B2 F6 F6' -19.5(11) . . . . ?
F7' B2 F6 F6' -66.6(12) . . . . ?
F8' B2 F6 F6' -151.9(14) . . . . ?
F7 F6' F6 F8' -22(2) . . . . ?
B2 F6' F6 F8' -37.7(17) . . . . ?
F7 F6' F6 B2 15.8(8) . . . . ?
F8 B2 F7 F7' -3.1(10) . . . . ?
F6 B2 F7 F7' -127.7(10) . . . . ?
F5 B2 F7 F7' 116.5(10) . . . . ?
F8' B2 F7 F7' -72.5(15) . . . . ?
F6' B2 F7 F7' -145.0(13) . . . . ?
F8 B2 F7 F6' 141.9(10) . . . . ?
F6 B2 F7 F6' 17.3(10) . . . . ?
F5 B2 F7 F6' -98.5(10) . . . . ?
F7' B2 F7 F6' 145.0(13) . . . . ?
F8' B2 F7 F6' 72.4(13) . . . . ?
F6 F6' F7 F7' 24(2) . . . . ?
B2 F6' F7 F7' 40.3(14) . . . . ?
F6 F6' F7 B2 -16.2(9) . . . . ?
F6' F7 F7' B2 -39.9(14) . . . . ?
B2 F7 F7' F8 3.2(10) . . . . ?
F6' F7 F7' F8 -37(2) . . . . ?
F8 B2 F7' F7 176.8(10) . . . . ?
F6 B2 F7' F7 78.5(11) . . . . ?
F5 B2 F7' F7 -82.0(10) . . . . ?
F8' B2 F7' F7 134.5(11) . . . . ?
F6' B2 F7' F7 31.1(12) . . . . ?
F6 B2 F7' F8 -98.2(9) . . . . ?
F5 B2 F7' F8 101.3(7) . . . . ?
F7 B2 F7' F8 -176.8(10) . . . . ?
F8' B2 F7' F8 -42.3(11) . . . . ?
F6' B2 F7' F8 -145.7(10) . . . . ?
F6' F6 F8' B2 39.7(18) . . . . ?
B2 F6 F8' F8 -9.0(9) . . . . ?
F6' F6 F8' F8 31(2) . . . . ?
F8 B2 F8' F6 -170.3(10) . . . . ?
F5 B2 F8' F6 89.3(9) . . . . ?
F7 B2 F8' F6 -80.8(12) . . . . ?
F7' B2 F8' F6 -126.4(10) . . . . ?
F6' B2 F8' F6 -22.2(12) . . . . ?
F6 B2 F8' F8 170.3(10) . . . . ?
F5 B2 F8' F8 -100.3(7) . . . . ?
F7 B2 F8' F8 89.5(12) . . . . ?
F7' B2 F8' F8 43.9(11) . . . . ?
F6' B2 F8' F8 148.2(10) . . . . ?
F6 B2 F8 F8' -8.0(8) . . . . ?
F5 B2 F8 F8' 111.1(8) . . . . ?
F7 B2 F8 F8' -132.6(9) . . . . ?
F7' B2 F8 F8' -135.0(10) . . . . ?
F6' B2 F8 F8' -63.2(17) . . . . ?
F6 B2 F8 F7' 127.0(8) . . . . ?
F5 B2 F8 F7' -113.9(8) . . . . ?
F7 B2 F8 F7' 2.4(7) . . . . ?
F8' B2 F8 F7' 135.0(10) . . . . ?
F6' B2 F8 F7' 71.9(17) . . . . ?
F6 F8' F8 B2 9.5(10) . . . . ?
F6 F8' F8 F7' -29.6(16) . . . . ?
B2 F8' F8 F7' -39.2(9) . . . . ?
F7 F7' F8 B2 -3.6(11) . . . . ?
F7 F7' F8 F8' 37.1(17) . . . . ?
B2 F7' F8 F8' 40.6(9) . . . . ?
