#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:59:39 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179357 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/54/4325479.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_4325479
loop_
_publ_author_name
'Liao-Yuan Yao'
'Lin Qin'
'Ting-Zheng Xie'
'Yi-Zhi Li'
'Shu-Yan Yu'
_publ_section_title
;
 Synthesis and Anion Sensing of Water-Soluble Metallomacrocycles
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6055
_journal_page_last               6062
_journal_paper_doi               10.1021/ic200047t
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C48 H68 Fe2 N12 Pd2, 4(N O3), 2(H2 O)'
_chemical_formula_sum            'C48 H72 Fe2 N16 O14 Pd2'
_chemical_formula_weight         1421.72
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.2950(10)
_cell_angle_beta                 105.099(2)
_cell_angle_gamma                98.7650(10)
_cell_formula_units_Z            1
_cell_length_a                   9.8461(6)
_cell_length_b                   11.0730(7)
_cell_length_c                   14.8140(9)
_cell_measurement_reflns_used    3713
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      23.82
_cell_measurement_theta_min      2.11
_cell_volume                     1533.13(16)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0286
_diffrn_reflns_av_sigmaI/netI    0.0766
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            9545
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    1.113
_exptl_absorpt_correction_T_max  0.7918
_exptl_absorpt_correction_T_min  0.7457
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_description       platelet
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         1.040
_refine_diff_density_min         -0.567
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     392
_refine_ls_number_reflns         5991
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0489
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.04P)²+0.99P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0988
_refine_ls_wR_factor_ref         0.1035
_reflns_number_gt                4171
_reflns_number_total             5991
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200047t_si_002_3.cif
_cod_data_source_block           4
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4325479
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
C1 C 0.7160(6) 1.0659(5) 0.2080(4) 0.0459(12) Uani 1 1 d .
H1 H 0.8110 1.1022 0.2177 0.055 Uiso 1 1 calc R
C2 C 0.5232(5) 0.9320(5) 0.1820(4) 0.0508(13) Uani 1 1 d .
H2 H 0.4609 0.8572 0.1702 0.061 Uiso 1 1 calc R
C3 C 0.4881(6) 1.0429(5) 0.1944(4) 0.0495(12) Uani 1 1 d .
H3 H 0.3976 1.0596 0.1922 0.059 Uiso 1 1 calc R
C4 C 0.6238(5) 1.2609(4) 0.2281(3) 0.0442(11) Uani 1 1 d .
H4A H 0.5287 1.2814 0.2149 0.053 Uiso 1 1 calc R
H4B H 0.6708 1.2997 0.1846 0.053 Uiso 1 1 calc R
C5 C 0.7052(5) 1.3129(4) 0.3261(3) 0.0420(11) Uani 1 1 d .
C6 C 0.6660(5) 1.4059(4) 0.3789(3) 0.0427(11) Uani 1 1 d .
H6 H 0.5798 1.4425 0.3588 0.051 Uiso 1 1 calc R
C7 C 0.7726(5) 1.4373(4) 0.4653(3) 0.0386(10) Uani 1 1 d .
H7 H 0.7727 1.4985 0.5158 0.046 Uiso 1 1 calc R
C8 C 0.8795(5) 1.3622(5) 0.4663(4) 0.0476(12) Uani 1 1 d .
H8 H 0.9655 1.3624 0.5177 0.057 Uiso 1 1 calc R
C9 C 0.8376(5) 1.2871(4) 0.3800(3) 0.0407(11) Uani 1 1 d .
H9 H 0.8896 1.2257 0.3613 0.049 Uiso 1 1 calc R
C10 C 0.4973(5) 1.1316(4) 0.4222(3) 0.0404(10) Uani 1 1 d .
H10 H 0.4213 1.1163 0.3630 0.048 Uiso 1 1 calc R
C11 C 0.6167(5) 1.0714(5) 0.4463(4) 0.0461(11) Uani 1 1 d .
H11 H 0.6379 1.0071 0.4064 0.055 Uiso 1 1 calc R
C12 C 0.7002(5) 1.1201(5) 0.5375(4) 0.0454(12) Uani 1 1 d .
H12 H 0.7894 1.0956 0.5720 0.054 Uiso 1 1 calc R
C13 C 0.6332(5) 1.2094(5) 0.5700(4) 0.0459(12) Uani 1 1 d .
H13 H 0.6673 1.2585 0.6312 0.055 Uiso 1 1 calc R
C14 C 0.5079(5) 1.2181(4) 0.4977(3) 0.0409(11) Uani 1 1 d .
C15 C 0.4056(6) 1.3022(5) 0.5035(4) 0.0511(13) Uani 1 1 d .
H15A H 0.4581 1.3814 0.5347 0.061 Uiso 1 1 calc R
H15B H 0.3530 1.3144 0.4405 0.061 Uiso 1 1 calc R
C16 C 0.6708(5) 0.7323(5) 0.3520(3) 0.0399(10) Uani 1 1 d .
H16 H 0.5907 0.6835 0.3111 0.048 Uiso 1 1 calc R
C17 C 0.8709(5) 0.8566(5) 0.4062(3) 0.0451(11) Uani 1 1 d .
H17 H 0.9554 0.9095 0.4094 0.054 Uiso 1 1 calc R
C18 C 0.8215(5) 0.8264(5) 0.4811(4) 0.0461(12) Uani 1 1 d .
H18 H 0.8645 0.8541 0.5441 0.055 Uiso 1 1 calc R
C19 C 0.9035(5) 0.6443(4) 0.0924(3) 0.0448(12) Uani 1 1 d .
H19A H 0.9871 0.6082 0.0919 0.054 Uiso 1 1 calc R
H19B H 0.8194 0.5859 0.0582 0.054 Uiso 1 1 calc R
C20 C 0.9090(5) 0.7590(5) 0.0459(4) 0.0462(12) Uani 1 1 d .
H20A H 0.9018 0.7400 -0.0201 0.055 Uiso 1 1 calc R
H20B H 0.9995 0.8127 0.0745 0.055 Uiso 1 1 calc R
C21 C 1.0459(5) 0.7086(5) 0.2524(4) 0.0489(12) Uani 1 1 d .
H21A H 1.0430 0.7282 0.3158 0.073 Uiso 1 1 calc R
H21B H 1.0917 0.7796 0.2307 0.073 Uiso 1 1 calc R
H21C H 1.0987 0.6429 0.2505 0.073 Uiso 1 1 calc R
C22 C 0.8312(5) 0.5589(4) 0.2238(3) 0.0397(10) Uani 1 1 d .
H22A H 0.8837 0.4937 0.2188 0.060 Uiso 1 1 calc R
H22B H 0.7345 0.5347 0.1857 0.060 Uiso 1 1 calc R
H22C H 0.8317 0.5759 0.2882 0.060 Uiso 1 1 calc R
C23 C 0.8239(5) 0.9477(4) 0.0294(4) 0.0426(11) Uani 1 1 d .
H23A H 0.8378 0.9436 -0.0324 0.064 Uiso 1 1 calc R
H23B H 0.9097 0.9905 0.0737 0.064 Uiso 1 1 calc R
H23C H 0.7466 0.9907 0.0300 0.064 Uiso 1 1 calc R
C24 C 0.6530(5) 0.7614(5) -0.0085(4) 0.0496(12) Uani 1 1 d .
H24A H 0.5777 0.8008 0.0026 0.074 Uiso 1 1 calc R
H24B H 0.6356 0.6766 0.0025 0.074 Uiso 1 1 calc R
H24C H 0.6561 0.7670 -0.0724 0.074 Uiso 1 1 calc R
Fe1 Fe 0.68255(7) 1.25563(6) 0.44930(5) 0.03675(16) Uani 1 1 d .
N1 n 0.6674(4) 0.9480(4) 0.1897(3) 0.0434(9) Uani 1 1 d .
N2 n 0.6108(5) 1.1263(4) 0.2107(3) 0.0450(10) Uani 1 1 d .
N3 n 0.7776(4) 0.7972(3) 0.3261(3) 0.0382(9) Uani 1 1 d .
N4 n 0.6957(4) 0.7473(3) 0.4445(2) 0.0315(8) Uani 1 1 d .
N5 n 0.8986(4) 0.6704(4) 0.1911(3) 0.0435(9) Uani 1 1 d .
N6 n 0.7898(4) 0.8222(4) 0.0552(3) 0.0396(9) Uani 1 1 d .
N7 n 0.3591(5) 0.5646(4) 0.1574(3) 0.0505(11) Uani 1 1 d .
N8 n 0.1231(4) 0.0836(4) 0.2516(3) 0.0385(9) Uani 1 1 d .
O1 O 0.1514(4) 0.0096(3) 0.2037(2) 0.0507(9) Uani 1 1 d .
O2 O 0.0510(4) 0.0674(3) 0.2929(2) 0.0457(8) Uani 1 1 d .
O3 O 0.2045(4) 0.1681(3) 0.2415(3) 0.0514(9) Uani 1 1 d .
O4 O 0.3761(4) 0.5337(3) 0.2398(3) 0.0573(10) Uani 1 1 d .
O5 O 0.2420(4) 0.5384(3) 0.1049(2) 0.0550(10) Uani 1 1 d .
O6 O 0.4563(4) 0.6157(3) 0.1401(3) 0.0539(9) Uani 1 1 d .
O1W O 0.0522(8) 0.3645(7) 0.1730(6) 0.0412(19) Uani 0.40 1 d P
H1X H 0.1132 0.4288 0.1763 0.049 Uiso 0.40 1 d PR
H1Y H -0.0175 0.3617 0.1245 0.049 Uiso 0.40 1 d PR
O2W O 0.2129(11) 0.4047(10) 0.3042(8) 0.042(3) Uani 0.30 1 d P
H2X H 0.2947 0.4051 0.2951 0.050 Uiso 0.30 1 d PR
H2Y H 0.2099 0.4747 0.3296 0.050 Uiso 0.30 1 d PR
O3W O 0.7723(11) 0.2657(10) 0.0423(8) 0.048(3) Uani 0.30 1 d P
H3X H 0.7493 0.1921 0.0166 0.057 Uiso 0.30 1 d PR
H3Y H 0.7745 0.3147 0.0004 0.057 Uiso 0.30 1 d PR
Pd1 Pd 0.78365(4) 0.81141(3) 0.19190(2) 0.03448(11) Uani 1 1 d .
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'
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'
Fe Fe 0.3463 0.8444 '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'
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
N1 C1 N2 110.3(5) . .
N1 C1 H1 124.9 . .
N2 C1 H1 124.9 . .
C3 C2 N1 108.1(5) . .
C3 C2 H2 125.9 . .
N1 C2 H2 125.9 . .
C2 C3 N2 106.6(4) . .
C2 C3 H3 126.7 . .
N2 C3 H3 126.7 . .
N2 C4 C5 114.2(4) . .
N2 C4 H4A 108.7 . .
C5 C4 H4A 108.7 . .
N2 C4 H4B 108.7 . .
C5 C4 H4B 108.7 . .
H4A C4 H4B 107.6 . .
C6 C5 C9 107.8(4) . .
C6 C5 C4 124.4(4) . .
C9 C5 C4 127.6(5) . .
C6 C5 Fe1 69.4(3) . .
C9 C5 Fe1 70.7(3) . .
C4 C5 Fe1 128.9(3) . .
C7 C6 C5 108.4(4) . .
C7 C6 Fe1 70.6(3) . .
C5 C6 Fe1 69.5(3) . .
C7 C6 H6 125.8 . .
C5 C6 H6 125.8 . .
Fe1 C6 H6 125.8 . .
C6 C7 C8 107.7(4) . .
C6 C7 Fe1 68.7(3) . .
C8 C7 Fe1 70.0(3) . .
C6 C7 H7 126.1 . .
C8 C7 H7 126.1 . .
Fe1 C7 H7 126.1 . .
C9 C8 C7 107.5(4) . .
C9 C8 Fe1 69.6(3) . .
C7 C8 Fe1 69.1(3) . .
C9 C8 H8 126.2 . .
C7 C8 H8 126.2 . .
Fe1 C8 H8 126.2 . .
C8 C9 C5 108.5(5) . .
C8 C9 Fe1 70.2(3) . .
C5 C9 Fe1 68.5(3) . .
C8 C9 H9 125.7 . .
C5 C9 H9 125.7 . .
Fe1 C9 H9 125.7 . .
C14 C10 C11 107.9(4) . .
C14 C10 Fe1 69.3(3) . .
C11 C10 Fe1 69.6(3) . .
C14 C10 H10 126.1 . .
C11 C10 H10 126.1 . .
Fe1 C10 H10 126.1 . .
C12 C11 C10 108.2(5) . .
C12 C11 Fe1 70.0(3) . .
C10 C11 Fe1 69.8(3) . .
C12 C11 H11 125.9 . .
C10 C11 H11 125.9 . .
Fe1 C11 H11 125.9 . .
C13 C12 C11 108.0(4) . .
C13 C12 Fe1 70.0(3) . .
C11 C12 Fe1 69.5(3) . .
C13 C12 H12 126.0 . .
C11 C12 H12 126.0 . .
Fe1 C12 H12 126.0 . .
C12 C13 C14 108.1(5) . .
C12 C13 Fe1 70.0(3) . .
C14 C13 Fe1 68.8(3) . .
C12 C13 H13 126.0 . .
C14 C13 H13 126.0 . .
Fe1 C13 H13 126.0 . .
C10 C14 C13 107.8(4) . .
C10 C14 C15 126.6(5) . .
C13 C14 C15 125.6(5) . .
C10 C14 Fe1 70.4(3) . .
C13 C14 Fe1 70.1(3) . .
C15 C14 Fe1 126.2(3) . .
N4 C15 C14 111.5(4) 2_676 .
N4 C15 H15A 109.3 2_676 .
C14 C15 H15A 109.3 . .
N4 C15 H15B 109.3 2_676 .
C14 C15 H15B 109.3 . .
H15A C15 H15B 108.0 . .
N4 C16 N3 110.1(4) . .
N4 C16 H16 125.0 . .
N3 C16 H16 125.0 . .
N3 C17 C18 109.3(4) . .
N3 C17 H17 125.3 . .
C18 C17 H17 125.3 . .
C17 C18 N4 105.6(4) . .
C17 C18 H18 127.2 . .
N4 C18 H18 127.2 . .
C20 C19 N5 110.2(4) . .
C20 C19 H19A 109.6 . .
N5 C19 H19A 109.6 . .
C20 C19 H19B 109.6 . .
N5 C19 H19B 109.6 . .
H19A C19 H19B 108.1 . .
C19 C20 N6 110.1(4) . .
C19 C20 H20A 109.6 . .
N6 C20 H20A 109.6 . .
C19 C20 H20B 109.6 . .
N6 C20 H20B 109.6 . .
H20A C20 H20B 108.1 . .
N5 C21 H21A 109.5 . .
N5 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
N5 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
N5 C22 H22A 109.5 . .
N5 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
N5 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
N6 C23 H23A 109.5 . .
N6 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
N6 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
N6 C24 H24A 109.5 . .
N6 C24 H24B 109.5 . .
H24A C24 H24B 109.5 . .
N6 C24 H24C 109.5 . .
H24A C24 H24C 109.5 . .
H24B C24 H24C 109.5 . .
C6 Fe1 C5 41.04(19) . .
C6 Fe1 C14 108.0(2) . .
C5 Fe1 C14 131.33(19) . .
C6 Fe1 C11 146.3(2) . .
C5 Fe1 C11 115.0(2) . .
C14 Fe1 C11 68.1(2) . .
C6 Fe1 C10 114.3(2) . .
C5 Fe1 C10 108.3(2) . .
C14 Fe1 C10 40.31(19) . .
C11 Fe1 C10 40.58(19) . .
C6 Fe1 C13 132.4(2) . .
C5 Fe1 C13 171.5(2) . .
C14 Fe1 C13 41.08(19) . .
C11 Fe1 C13 67.7(2) . .
C10 Fe1 C13 68.1(2) . .
C6 Fe1 C12 171.6(2) . .
C5 Fe1 C12 147.0(2) . .
C14 Fe1 C12 68.37(19) . .
C11 Fe1 C12 40.5(2) . .
C10 Fe1 C12 68.2(2) . .
C13 Fe1 C12 39.97(19) . .
C6 Fe1 C7 40.70(19) . .
C5 Fe1 C7 68.75(19) . .
C14 Fe1 C7 114.89(19) . .
C11 Fe1 C7 172.4(2) . .
C10 Fe1 C7 145.98(19) . .
C13 Fe1 C7 109.6(2) . .
C12 Fe1 C7 133.0(2) . .
C6 Fe1 C9 68.53(19) . .
C5 Fe1 C9 40.83(18) . .
C14 Fe1 C9 171.12(19) . .
C11 Fe1 C9 109.9(2) . .
C10 Fe1 C9 132.71(19) . .
C13 Fe1 C9 147.11(19) . .
C12 Fe1 C9 116.19(19) . .
C7 Fe1 C9 68.24(19) . .
C6 Fe1 C8 68.7(2) . .
C5 Fe1 C8 68.6(2) . .
C14 Fe1 C8 147.3(2) . .
C11 Fe1 C8 133.0(2) . .
C10 Fe1 C8 171.9(2) . .
C13 Fe1 C8 116.0(2) . .
C12 Fe1 C8 109.9(2) . .
C7 Fe1 C8 41.0(2) . .
C1 N1 C2 106.8(4) . .
C1 N1 Pd1 127.1(3) . .
C2 N1 Pd1 125.5(3) . .
C1 N2 C3 108.1(4) . .
C1 N2 C4 126.1(4) . .
C3 N2 C4 125.8(4) . .
C16 N3 C17 106.3(4) . .
C16 N3 Pd1 125.0(3) . .
C17 N3 Pd1 128.5(3) . .
C16 N4 C18 108.7(4) . .
C16 N4 C15 124.6(4) . 2_676
C18 N4 C15 126.3(4) . 2_676
C22 N5 C21 108.8(4) . .
C22 N5 C19 110.2(4) . .
C21 N5 C19 109.3(4) . .
C22 N5 Pd1 111.6(3) . .
C21 N5 Pd1 110.3(3) . .
C19 N5 Pd1 106.7(3) . .
C24 N6 C23 108.8(4) . .
C24 N6 C20 111.7(4) . .
C23 N6 C20 106.2(4) . .
C24 N6 Pd1 109.7(3) . .
C23 N6 Pd1 115.2(3) . .
C20 N6 Pd1 105.1(3) . .
O6 N7 O5 125.7(5) . .
O6 N7 O4 117.0(4) . .
O5 N7 O4 117.3(5) . .
O2 N8 O1 125.9(5) . .
O2 N8 O3 136.1(5) . .
O1 N8 O3 97.8(4) . .
H1X O1W H1Y 109.5 . .
H2X O2W H2Y 109.5 . .
H3X O3W H3Y 109.5 . .
N3 Pd1 N1 87.59(15) . .
N3 Pd1 N6 178.87(16) . .
N1 Pd1 N6 93.36(15) . .
N3 Pd1 N5 93.30(15) . .
N1 Pd1 N5 178.63(17) . .
N6 Pd1 N5 85.74(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.307(6) .
C1 N2 1.324(6) .
C1 H1 0.9300 .
C2 C3 1.341(7) .
C2 N1 1.378(6) .
C2 H2 0.9300 .
C3 N2 1.362(7) .
C3 H3 0.9300 .
C4 N2 1.478(6) .
C4 C5 1.497(7) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C5 C6 1.416(7) .
C5 C9 1.420(6) .
C5 Fe1 2.020(5) .
C6 C7 1.413(7) .
C6 Fe1 2.019(4) .
C6 H6 0.9800 .
C7 C8 1.435(7) .
C7 Fe1 2.045(4) .
C7 H7 0.9800 .
C8 C9 1.412(7) .
C8 Fe1 2.057(5) .
C8 H8 0.9800 .
C9 Fe1 2.049(5) .
C9 H9 0.9800 .
C10 C14 1.401(7) .
C10 C11 1.415(7) .
C10 Fe1 2.041(5) .
C10 H10 0.9800 .
C11 C12 1.413(7) .
C11 Fe1 2.038(5) .
C11 H11 0.9800 .
C12 C13 1.397(7) .
C12 Fe1 2.044(5) .
C12 H12 0.9800 .
C13 C14 1.428(7) .
C13 Fe1 2.043(5) .
C13 H13 0.9800 .
C14 C15 1.487(7) .
C14 Fe1 2.026(4) .
C15 N4 1.473(6) 2_676
C15 H15A 0.9700 .
C15 H15B 0.9700 .
C16 N4 1.323(6) .
C16 N3 1.334(6) .
C16 H16 0.9300 .
C17 N3 1.358(6) .
C17 C18 1.362(7) .
C17 H17 0.9300 .
C18 N4 1.364(6) .
C18 H18 0.9300 .
C19 C20 1.479(7) .
C19 N5 1.489(6) .
C19 H19A 0.9700 .
C19 H19B 0.9700 .
C20 N6 1.486(6) .
C20 H20A 0.9700 .
C20 H20B 0.9700 .
C21 N5 1.480(6) .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 N5 1.478(6) .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 N6 1.476(6) .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C24 N6 1.465(6) .
C24 H24A 0.9600 .
C24 H24B 0.9600 .
C24 H24C 0.9600 .
N1 Pd1 2.028(4) .
N3 Pd1 2.019(4) .
N4 C15 1.473(6) 2_676
N5 Pd1 2.065(4) .
N6 Pd1 2.051(3) .
N7 O6 1.132(5) .
N7 O5 1.193(5) .
N7 O4 1.263(6) .
N8 O2 1.054(5) .
N8 O1 1.166(5) .
N8 O3 1.180(5) .
O1 O3 1.767(5) .
O1W H1X 0.8499 .
O1W H1Y 0.8499 .
O2W H2X 0.8500 .
O2W H2Y 0.8500 .
O3W H3X 0.8500 .
O3W H3Y 0.8500 .
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_4
N1 C2 C3 N2 -0.7(6) .
N2 C4 C5 C6 -138.9(5) .
N2 C4 C5 C9 46.3(7) .
N2 C4 C5 Fe1 -48.6(6) .
C9 C5 C6 C7 -0.4(5) .
C4 C5 C6 C7 -176.1(4) .
Fe1 C5 C6 C7 60.1(3) .
C9 C5 C6 Fe1 -60.6(3) .
C4 C5 C6 Fe1 123.8(5) .
C5 C6 C7 C8 -0.2(5) .
Fe1 C6 C7 C8 59.3(3) .
C5 C6 C7 Fe1 -59.5(3) .
C6 C7 C8 C9 0.7(5) .
Fe1 C7 C8 C9 59.2(3) .
C6 C7 C8 Fe1 -58.5(3) .
C7 C8 C9 C5 -1.0(5) .
Fe1 C8 C9 C5 57.9(3) .
C7 C8 C9 Fe1 -58.9(3) .
C6 C5 C9 C8 0.9(5) .
C4 C5 C9 C8 176.4(4) .
Fe1 C5 C9 C8 -58.9(3) .
C6 C5 C9 Fe1 59.8(3) .
C4 C5 C9 Fe1 -124.7(5) .
C14 C10 C11 C12 0.7(5) .
Fe1 C10 C11 C12 59.6(3) .
C14 C10 C11 Fe1 -58.9(3) .
C10 C11 C12 C13 0.1(5) .
Fe1 C11 C12 C13 59.7(3) .
C10 C11 C12 Fe1 -59.6(3) .
C11 C12 C13 C14 -1.0(5) .
Fe1 C12 C13 C14 58.4(3) .
C11 C12 C13 Fe1 -59.4(3) .
C11 C10 C14 C13 -1.3(5) .
Fe1 C10 C14 C13 -60.4(3) .
C11 C10 C14 C15 -179.8(5) .
Fe1 C10 C14 C15 121.1(5) .
C11 C10 C14 Fe1 59.1(3) .
C12 C13 C14 C10 1.4(5) .
Fe1 C13 C14 C10 60.6(3) .
C12 C13 C14 C15 180.0(4) .
Fe1 C13 C14 C15 -120.9(5) .
C12 C13 C14 Fe1 -59.2(3) .
C10 C14 C15 N4 97.4(6) 2_676
C13 C14 C15 N4 -80.9(6) 2_676
Fe1 C14 C15 N4 -171.2(3) 2_676
N3 C17 C18 N4 0.0(5) .
N5 C19 C20 N6 -53.2(5) .
C7 C6 Fe1 C5 -119.3(4) .
C7 C6 Fe1 C14 107.5(3) .
C5 C6 Fe1 C14 -133.2(3) .
C7 C6 Fe1 C11 -175.1(3) .
C5 C6 Fe1 C11 -55.9(5) .
C7 C6 Fe1 C10 150.4(3) .
C5 C6 Fe1 C10 -90.3(3) .
C7 C6 Fe1 C13 68.5(4) .
C5 C6 Fe1 C13 -172.2(3) .
C5 C6 Fe1 C7 119.3(4) .
C7 C6 Fe1 C9 -81.2(3) .
C5 C6 Fe1 C9 38.1(3) .
C7 C6 Fe1 C8 -37.8(3) .
C5 C6 Fe1 C8 81.5(3) .
C9 C5 Fe1 C6 118.5(4) .
C4 C5 Fe1 C6 -118.3(5) .
C6 C5 Fe1 C14 67.4(4) .
C9 C5 Fe1 C14 -174.1(3) .
C4 C5 Fe1 C14 -50.8(5) .
C6 C5 Fe1 C11 149.6(3) .
C9 C5 Fe1 C11 -92.0(3) .
C4 C5 Fe1 C11 31.3(5) .
C6 C5 Fe1 C10 106.3(3) .
C9 C5 Fe1 C10 -135.2(3) .
C4 C5 Fe1 C10 -12.0(5) .
C6 C5 Fe1 C12 -175.7(4) .
C9 C5 Fe1 C12 -57.2(5) .
C4 C5 Fe1 C12 66.1(6) .
C6 C5 Fe1 C7 -37.6(3) .
C9 C5 Fe1 C7 80.9(3) .
C4 C5 Fe1 C7 -155.9(5) .
C6 C5 Fe1 C9 -118.5(4) .
C4 C5 Fe1 C9 123.3(6) .
C6 C5 Fe1 C8 -81.7(3) .
C9 C5 Fe1 C8 36.8(3) .
C4 C5 Fe1 C8 160.0(5) .
C10 C14 Fe1 C6 106.7(3) .
C13 C14 Fe1 C6 -135.0(3) .
C15 C14 Fe1 C6 -14.9(5) .
C10 C14 Fe1 C5 67.1(4) .
C13 C14 Fe1 C5 -174.6(3) .
C15 C14 Fe1 C5 -54.5(5) .
C10 C14 Fe1 C11 -37.7(3) .
C13 C14 Fe1 C11 80.7(3) .
C15 C14 Fe1 C11 -159.2(5) .
C13 C14 Fe1 C10 118.3(4) .
C15 C14 Fe1 C10 -121.6(6) .
C10 C14 Fe1 C13 -118.3(4) .
C15 C14 Fe1 C13 120.1(6) .
C10 C14 Fe1 C12 -81.4(3) .
C13 C14 Fe1 C12 36.9(3) .
C15 C14 Fe1 C12 157.0(5) .
C10 C14 Fe1 C7 149.9(3) .
C13 C14 Fe1 C7 -91.7(3) .
C15 C14 Fe1 C7 28.4(5) .
C10 C14 Fe1 C8 -174.9(4) .
C13 C14 Fe1 C8 -56.6(5) .
C15 C14 Fe1 C8 63.5(6) .
C12 C11 Fe1 C6 -171.7(3) .
C10 C11 Fe1 C6 -52.5(5) .
C12 C11 Fe1 C5 151.4(3) .
C10 C11 Fe1 C5 -89.3(3) .
C12 C11 Fe1 C14 -81.9(3) .
C10 C11 Fe1 C14 37.4(3) .
C12 C11 Fe1 C10 -119.3(4) .
C12 C11 Fe1 C13 -37.4(3) .
C10 C11 Fe1 C13 81.9(3) .
C10 C11 Fe1 C12 119.3(4) .
C12 C11 Fe1 C9 107.4(3) .
C10 C11 Fe1 C9 -133.3(3) .
C12 C11 Fe1 C8 68.0(4) .
C10 C11 Fe1 C8 -172.7(3) .
C14 C10 Fe1 C6 -89.5(3) .
C11 C10 Fe1 C6 151.1(3) .
C14 C10 Fe1 C5 -133.2(3) .
C11 C10 Fe1 C5 107.4(3) .
C11 C10 Fe1 C14 -119.4(4) .
C14 C10 Fe1 C11 119.4(4) .
C14 C10 Fe1 C13 38.6(3) .
C11 C10 Fe1 C13 -80.8(3) .
C14 C10 Fe1 C12 81.8(3) .
C11 C10 Fe1 C12 -37.6(3) .
C14 C10 Fe1 C7 -54.3(5) .
C11 C10 Fe1 C7 -173.7(3) .
C14 C10 Fe1 C9 -172.1(3) .
C11 C10 Fe1 C9 68.6(4) .
C12 C13 Fe1 C6 -174.6(3) .
C14 C13 Fe1 C6 65.7(4) .
C12 C13 Fe1 C14 119.7(4) .
C12 C13 Fe1 C11 37.9(3) .
C14 C13 Fe1 C11 -81.8(3) .
C12 C13 Fe1 C10 81.8(3) .
C14 C13 Fe1 C10 -37.9(3) .
C14 C13 Fe1 C12 -119.7(4) .
C12 C13 Fe1 C7 -134.5(3) .
C14 C13 Fe1 C7 105.8(3) .
C12 C13 Fe1 C9 -54.6(5) .
C14 C13 Fe1 C9 -174.3(3) .
C12 C13 Fe1 C8 -90.5(3) .
C14 C13 Fe1 C8 149.9(3) .
C13 C12 Fe1 C5 -171.8(4) .
C11 C12 Fe1 C5 -52.7(5) .
C13 C12 Fe1 C14 -37.9(3) .
C11 C12 Fe1 C14 81.2(3) .
C13 C12 Fe1 C11 -119.1(4) .
C13 C12 Fe1 C10 -81.4(3) .
C11 C12 Fe1 C10 37.7(3) .
C11 C12 Fe1 C13 119.1(4) .
C13 C12 Fe1 C7 66.6(4) .
C11 C12 Fe1 C7 -174.4(3) .
C13 C12 Fe1 C9 150.5(3) .
C11 C12 Fe1 C9 -90.5(3) .
C13 C12 Fe1 C8 107.1(3) .
C11 C12 Fe1 C8 -133.8(3) .
C8 C7 Fe1 C6 -119.4(4) .
C6 C7 Fe1 C5 37.9(3) .
C8 C7 Fe1 C5 -81.4(3) .
C6 C7 Fe1 C14 -89.0(3) .
C8 C7 Fe1 C14 151.6(3) .
C6 C7 Fe1 C10 -53.6(5) .
C8 C7 Fe1 C10 -173.0(3) .
C6 C7 Fe1 C13 -133.2(3) .
C8 C7 Fe1 C13 107.4(3) .
C6 C7 Fe1 C12 -171.9(3) .
C8 C7 Fe1 C12 68.7(4) .
C6 C7 Fe1 C9 81.9(3) .
C8 C7 Fe1 C9 -37.4(3) .
C6 C7 Fe1 C8 119.4(4) .
C8 C9 Fe1 C6 82.0(3) .
C5 C9 Fe1 C6 -38.3(3) .
C8 C9 Fe1 C5 120.3(4) .
C8 C9 Fe1 C11 -134.0(3) .
C5 C9 Fe1 C11 105.6(3) .
C8 C9 Fe1 C10 -174.1(3) .
C5 C9 Fe1 C10 65.5(4) .
C8 C9 Fe1 C13 -54.7(5) .
C5 C9 Fe1 C13 -175.0(4) .
C8 C9 Fe1 C12 -90.3(3) .
C5 C9 Fe1 C12 149.3(3) .
C8 C9 Fe1 C7 38.1(3) .
C5 C9 Fe1 C7 -82.3(3) .
C5 C9 Fe1 C8 -120.3(4) .
C9 C8 Fe1 C6 -81.5(3) .
C7 C8 Fe1 C6 37.6(3) .
C9 C8 Fe1 C5 -37.3(3) .
C7 C8 Fe1 C5 81.8(3) .
C9 C8 Fe1 C14 -171.9(3) .
C7 C8 Fe1 C14 -52.8(5) .
C9 C8 Fe1 C11 67.5(4) .
C7 C8 Fe1 C11 -173.4(3) .
C9 C8 Fe1 C13 150.5(3) .
C7 C8 Fe1 C13 -90.4(3) .
C9 C8 Fe1 C12 107.4(3) .
C7 C8 Fe1 C12 -133.5(3) .
C9 C8 Fe1 C7 -119.1(4) .
C7 C8 Fe1 C9 119.1(4) .
N2 C1 N1 C2 -1.1(6) .
N2 C1 N1 Pd1 -172.5(3) .
C3 C2 N1 C1 1.1(6) .
C3 C2 N1 Pd1 172.7(3) .
N1 C1 N2 C3 0.7(6) .
N1 C1 N2 C4 -179.0(4) .
C2 C3 N2 C1 0.1(6) .
C2 C3 N2 C4 179.8(4) .
C5 C4 N2 C1 -68.8(6) .
C5 C4 N2 C3 111.5(5) .
N4 C16 N3 C17 -1.1(5) .
N4 C16 N3 Pd1 -176.5(3) .
C18 C17 N3 C16 0.7(5) .
C18 C17 N3 Pd1 175.8(3) .
N3 C16 N4 C18 1.1(5) .
N3 C16 N4 C15 174.4(4) 2_676
C17 C18 N4 C16 -0.7(5) .
C17 C18 N4 C15 -173.8(4) 2_676
C20 C19 N5 C22 155.1(4) .
C20 C19 N5 C21 -85.4(5) .
C20 C19 N5 Pd1 33.8(5) .
C19 C20 N6 C24 -75.5(5) .
C19 C20 N6 C23 165.9(4) .
C19 C20 N6 Pd1 43.4(5) .
O2 N8 O1 O3 -175.5(7) .
O2 N8 O3 O1 174.7(8) .
C16 N3 Pd1 N1 84.2(4) .
C17 N3 Pd1 N1 -90.1(4) .
C16 N3 Pd1 N5 -94.8(4) .
C17 N3 Pd1 N5 90.9(4) .
C1 N1 Pd1 N3 93.5(4) .
C2 N1 Pd1 N3 -76.3(4) .
C1 N1 Pd1 N6 -87.1(4) .
C2 N1 Pd1 N6 103.1(4) .
C24 N6 Pd1 N1 -77.7(3) .
C23 N6 Pd1 N1 45.5(3) .
C20 N6 Pd1 N1 162.1(3) .
C24 N6 Pd1 N5 101.2(3) .
C23 N6 Pd1 N5 -135.5(3) .
C20 N6 Pd1 N5 -19.0(3) .
C22 N5 Pd1 N3 51.4(3) .
C21 N5 Pd1 N3 -69.7(3) .
C19 N5 Pd1 N3 171.7(3) .
C22 N5 Pd1 N6 -128.0(3) .
C21 N5 Pd1 N6 110.9(3) .
C19 N5 Pd1 N6 -7.7(3) .
