#------------------------------------------------------------------------------
#$Date: 2023-12-24 02:55:46 +0200 (Sun, 24 Dec 2023) $
#$Revision: 288539 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/10/4301002.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_4301002
loop_
_publ_author_name
'Zhong-Hai Ni'
'Hui-Zhong Kou'
'Yi-Hua Zhao'
'Lei Zheng'
'Ru-Ji Wang'
'Ai-Li Cui'
'Osamu Sato'
_publ_section_title
;
 [Fe(bpb)(CN)2]- as a Versatile Building Block for the Design of Novel
 Low-Dimensional Heterobimetallic Systems: Synthesis, Crystal Structures,
 and Magnetic Properties of Cyano-Bridged FeIII-NiII Complexes
 [(bpb)2- = 1,2-Bis(pyridine-2-carboxamido)benzenate]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2050
_journal_page_last               2059
_journal_paper_doi               10.1021/ic0489903
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C52 H66 Fe2 N18 Ni O10'
_chemical_formula_weight         1273.64
_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                114.37(3)
_cell_angle_beta                 93.67(3)
_cell_angle_gamma                105.56(3)
_cell_formula_units_Z            1
_cell_length_a                   9.0120(18)
_cell_length_b                   12.754(3)
_cell_length_c                   15.216(3)
_cell_measurement_reflns_used    1727
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      50
_cell_measurement_theta_min      5.45
_cell_volume                     1504.0(8)
_computing_cell_refinement       'SMART (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'PLATON (Spek, 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean '15\\times15 microns'
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0776
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8772
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.39
_exptl_absorpt_coefficient_mu    0.856
_exptl_absorpt_correction_T_max  0.934
_exptl_absorpt_correction_T_min  0.814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.406
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Platelet
_exptl_crystal_F_000             664
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.617
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     382
_refine_ls_number_reflns         5807
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0934
_refine_ls_R_factor_gt           0.0588
_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)+(0.0500P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1218
_refine_ls_wR_factor_ref         0.1303
_reflns_number_gt                3969
_reflns_number_total             5807
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0489903si20041029_042434_2.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1503.9(5)
_cod_database_code               4301002
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni Ni 0.0000 0.5000 0.5000 0.0386(2) Uani 1 2 d S . .
Fe Fe -0.04765(6) 0.63356(4) 0.85888(4) 0.03364(17) Uani 1 1 d . . .
N3 N 0.0315(4) 0.7969(2) 0.8824(2) 0.0365(7) Uani 1 1 d . . .
N4 N -0.2404(4) 0.6420(3) 0.8103(2) 0.0377(7) Uani 1 1 d . . .
N5 N 0.1746(4) 0.6657(3) 0.9167(2) 0.0377(7) Uani 1 1 d . . .
C2 C 0.0066(5) 0.5797(3) 0.7283(3) 0.0409(9) Uani 1 1 d . . .
N2 N 0.0256(4) 0.5536(3) 0.6507(3) 0.0508(9) Uani 1 1 d . . .
C1 C -0.0991(5) 0.6700(3) 0.9889(3) 0.0397(9) Uani 1 1 d . . .
N6 N -0.1758(4) 0.4608(3) 0.8136(2) 0.0402(8) Uani 1 1 d . . .
O1 O 0.2647(4) 0.9488(3) 0.9090(2) 0.0631(9) Uani 1 1 d . . .
N1 N -0.1318(5) 0.6904(4) 1.0633(3) 0.0626(11) Uani 1 1 d . . .
C16 C -0.3279(5) 0.4385(3) 0.7783(3) 0.0471(10) Uani 1 1 d . . .
C9 C -0.0808(5) 0.8432(3) 0.8574(3) 0.0392(9) Uani 1 1 d . . .
N7 N -0.0877(4) 0.6385(3) 0.5138(2) 0.0468(8) Uani 1 1 d . . .
H7A H -0.0955 0.6401 0.4545 0.056 Uiso 1 1 calc R . .
C22 C 0.2707(5) 0.7304(4) 0.5914(3) 0.0591(12) Uani 1 1 d . . .
H22A H 0.2646 0.7325 0.6555 0.071 Uiso 1 1 calc R . .
H22B H 0.3787 0.7729 0.5935 0.071 Uiso 1 1 calc R . .
C14 C -0.2317(5) 0.7577(3) 0.8180(3) 0.0389(9) Uani 1 1 d . . .
C8 C 0.1887(5) 0.8513(3) 0.9074(3) 0.0426(10) Uani 1 1 d . . .
N9 N 0.1713(5) 0.7946(3) 0.5733(3) 0.0552(10) Uani 1 1 d . . .
N8 N 0.2287(4) 0.6024(3) 0.5168(2) 0.0500(9) Uani 1 1 d . . .
H8A H 0.2429 0.6016 0.4579 0.060 Uiso 1 1 calc R . .
C10 C -0.0550(6) 0.9618(4) 0.8713(3) 0.0529(11) Uani 1 1 d . . .
H10A H 0.0450 1.0191 0.8975 0.064 Uiso 1 1 calc R . .
O2 O -0.5010(4) 0.5315(3) 0.7387(3) 0.0812(11) Uani 1 1 d . . .
O2W O -0.3086(5) -0.0186(3) 0.2457(3) 0.0810(11) Uani 1 1 d . . .
C7 C 0.2704(5) 0.7768(3) 0.9324(3) 0.0425(9) Uani 1 1 d . . .
C20 C -0.1341(6) 0.3681(3) 0.8137(3) 0.0547(12) Uani 1 1 d . . .
H20A H -0.0291 0.3823 0.8369 0.066 Uiso 1 1 calc R . .
C3 C 0.2400(5) 0.5967(4) 0.9405(3) 0.0529(11) Uani 1 1 d . . .
H3A H 0.1767 0.5203 0.9303 0.063 Uiso 1 1 calc R . .
C21 C 0.0140(5) 0.7608(4) 0.5880(3) 0.0564(12) Uani 1 1 d . . .
H21A H -0.0331 0.8205 0.5870 0.068 Uiso 1 1 calc R . .
H21B H 0.0171 0.7634 0.6527 0.068 Uiso 1 1 calc R . .
C13 C -0.3556(6) 0.7913(4) 0.7919(3) 0.0546(11) Uani 1 1 d . . .
H13A H -0.4561 0.7350 0.7653 0.066 Uiso 1 1 calc R . .
C15 C -0.3667(5) 0.5435(4) 0.7744(3) 0.0511(11) Uani 1 1 d . . .
C5 C 0.4934(6) 0.7459(4) 0.9949(3) 0.0640(13) Uani 1 1 d . . .
H5A H 0.6005 0.7729 1.0206 0.077 Uiso 1 1 calc R . .
C6 C 0.4261(5) 0.8168(4) 0.9710(3) 0.0542(11) Uani 1 1 d . . .
H6A H 0.4878 0.8936 0.9813 0.065 Uiso 1 1 calc R . .
C24 C -0.2474(5) 0.5997(4) 0.5292(4) 0.0670(14) Uani 1 1 d . . .
H24A H -0.3076 0.6455 0.5150 0.080 Uiso 1 1 calc R . .
H24B H -0.2451 0.6146 0.5973 0.080 Uiso 1 1 calc R . .
C19 C -0.2366(6) 0.2542(4) 0.7817(4) 0.0694(15) Uani 1 1 d . . .
H19A H -0.2016 0.1918 0.7813 0.083 Uiso 1 1 calc R . .
C11 C -0.1793(6) 0.9930(4) 0.8456(4) 0.0663(14) Uani 1 1 d . . .
H11A H -0.1629 1.0724 0.8553 0.080 Uiso 1 1 calc R . .
C17 C -0.4369(6) 0.3261(4) 0.7469(4) 0.0746(16) Uani 1 1 d . . .
H17A H -0.5415 0.3127 0.7235 0.089 Uiso 1 1 calc R . .
C4 C 0.3990(6) 0.6340(4) 0.9800(3) 0.0646(13) Uani 1 1 d . . .
H4A H 0.4407 0.5835 0.9962 0.077 Uiso 1 1 calc R . .
C23 C 0.3229(5) 0.5344(4) 0.5383(4) 0.0716(15) Uani 1 1 d . . .
H23A H 0.3287 0.5487 0.6063 0.086 Uiso 1 1 calc R . .
H23B H 0.4289 0.5621 0.5284 0.086 Uiso 1 1 calc R . .
C12 C -0.3270(6) 0.9099(4) 0.8061(3) 0.0664(14) Uani 1 1 d . . .
H12A H -0.4089 0.9333 0.7885 0.080 Uiso 1 1 calc R . .
C18 C -0.3911(7) 0.2328(4) 0.7503(4) 0.0833(18) Uani 1 1 d . . .
H18A H -0.4646 0.1566 0.7313 0.100 Uiso 1 1 calc R . .
O3W O -0.1545(6) 0.8184(4) 1.2607(3) 0.1041(14) Uani 1 1 d . . .
O1W O -0.8042(6) 0.3449(4) 0.6630(4) 0.1267(19) Uani 1 1 d . . .
C25 C 0.1900(7) 0.8149(4) 0.4859(4) 0.0723(15) Uani 1 1 d . . .
H25A H 0.2958 0.8189 0.4750 0.087 Uiso 1 1 calc R . .
H25B H 0.1177 0.7454 0.4292 0.087 Uiso 1 1 calc R . .
C26 C 0.1627(13) 0.9234(7) 0.4919(6) 0.228(6) Uani 1 1 d . . .
H26A H 0.1765 0.9297 0.4320 0.342 Uiso 1 1 calc R . .
H26B H 0.2361 0.9931 0.5464 0.342 Uiso 1 1 calc R . .
H26C H 0.0575 0.9198 0.5013 0.342 Uiso 1 1 calc R . .
H201 H -0.2556 0.0497 0.2921 0.091(19) Uiso 1 1 d R . .
H300 H -0.1624 0.7800 1.1974 0.12(2) Uiso 1 1 d R . .
H301 H -0.1787 0.8812 1.2643 0.072(16) Uiso 1 1 d R . .
H101 H -0.7434 0.4104 0.7098 0.070(17) Uiso 1 1 d R . .
H100 H -0.8274 0.2976 0.6919 0.13(3) Uiso 1 1 d R . .
H200 H -0.2963 -0.0027 0.1966 0.13(3) Uiso 1 1 d R . .
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'
Cl Cl 0.1484 0.1585 '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'
Ni Ni 0.3393 1.1124 '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
N8 Ni N8 180.0 . 2_566 ?
N8 Ni N7 86.16(13) . 2_566 ?
N8 Ni N7 93.84(13) 2_566 2_566 ?
N8 Ni N7 93.84(13) . . ?
N8 Ni N7 86.16(13) 2_566 . ?
N7 Ni N7 180.0(2) 2_566 . ?
N8 Ni N2 91.59(15) . . ?
N8 Ni N2 88.41(15) 2_566 . ?
N7 Ni N2 88.98(14) 2_566 . ?
N7 Ni N2 91.02(14) . . ?
N8 Ni N2 88.41(15) . 2_566 ?
N8 Ni N2 91.59(15) 2_566 2_566 ?
N7 Ni N2 91.02(14) 2_566 2_566 ?
N7 Ni N2 88.98(14) . 2_566 ?
N2 Ni N2 180.000(1) . 2_566 ?
N3 Fe N4 84.12(13) . . ?
N3 Fe C1 95.23(15) . . ?
N4 Fe C1 91.93(15) . . ?
N3 Fe C2 90.70(15) . . ?
N4 Fe C2 91.68(15) . . ?
C1 Fe C2 173.35(15) . . ?
N3 Fe N6 165.83(13) . . ?
N4 Fe N6 82.20(13) . . ?
C1 Fe N6 88.88(15) . . ?
C2 Fe N6 86.08(15) . . ?
N3 Fe N5 82.38(13) . . ?
N4 Fe N5 166.49(12) . . ?
C1 Fe N5 88.94(14) . . ?
C2 Fe N5 88.85(15) . . ?
N6 Fe N5 111.30(13) . . ?
C8 N3 C9 126.6(3) . . ?
C8 N3 Fe 118.0(2) . . ?
C9 N3 Fe 114.7(2) . . ?
C15 N4 C14 127.0(3) . . ?
C15 N4 Fe 119.1(3) . . ?
C14 N4 Fe 113.9(2) . . ?
C3 N5 C7 117.2(3) . . ?
C3 N5 Fe 130.5(3) . . ?
C7 N5 Fe 112.3(2) . . ?
N2 C2 Fe 172.4(4) . . ?
C2 N2 Ni 165.3(4) . . ?
N1 C1 Fe 178.7(4) . . ?
C20 N6 C16 117.7(3) . . ?
C20 N6 Fe 130.2(3) . . ?
C16 N6 Fe 112.2(2) . . ?
N6 C16 C17 121.3(4) . . ?
N6 C16 C15 115.6(3) . . ?
C17 C16 C15 123.1(4) . . ?
C10 C9 C14 120.2(4) . . ?
C10 C9 N3 126.3(4) . . ?
C14 C9 N3 113.5(3) . . ?
C24 N7 C21 115.6(4) . . ?
C24 N7 Ni 105.3(3) . . ?
C21 N7 Ni 114.2(2) . . ?
C24 N7 H7A 107.1 . . ?
C21 N7 H7A 107.1 . . ?
Ni N7 H7A 107.1 . . ?
N9 C22 N8 114.0(3) . . ?
N9 C22 H22A 108.8 . . ?
N8 C22 H22A 108.8 . . ?
N9 C22 H22B 108.8 . . ?
N8 C22 H22B 108.8 . . ?
H22A C22 H22B 107.7 . . ?
C13 C14 C9 119.9(3) . . ?
C13 C14 N4 126.4(4) . . ?
C9 C14 N4 113.7(3) . . ?
O1 C8 N3 127.8(4) . . ?
O1 C8 C7 120.7(4) . . ?
N3 C8 C7 111.6(3) . . ?
C21 N9 C22 116.7(4) . . ?
C21 N9 C25 115.8(4) . . ?
C22 N9 C25 113.8(4) . . ?
C23 N8 C22 114.2(3) . . ?
C23 N8 Ni 104.2(3) . . ?
C22 N8 Ni 113.8(3) . . ?
C23 N8 H8A 108.1 . . ?
C22 N8 H8A 108.1 . . ?
Ni1 N8 H8A 108.1 . . ?
C11 C10 C9 118.8(4) . . ?
C11 C10 H10A 120.6 . . ?
C9 C10 H10A 120.6 . . ?
H201 O2W H200 99.7 . . ?
C6 C7 N5 122.0(4) . . ?
C6 C7 C8 123.5(4) . . ?
N5 C7 C8 114.5(3) . . ?
N6 C20 C19 123.5(4) . . ?
N6 C20 H20A 118.2 . . ?
C19 C20 H20A 118.2 . . ?
N5 C3 C4 122.7(4) . . ?
N5 C3 H3A 118.6 . . ?
C4 C3 H3A 118.6 . . ?
N9 C21 N7 114.4(4) . . ?
N9 C21 H21A 108.7 . . ?
N7 C21 H21A 108.7 . . ?
N9 C21 H21B 108.7 . . ?
N7 C21 H21B 108.7 . . ?
H21A C21 H21B 107.6 . . ?
C12 C13 C14 118.9(4) . . ?
C12 C13 H13A 120.5 . . ?
C14 C13 H13A 120.5 . . ?
O2 C15 N4 128.2(4) . . ?
O2 C15 C16 120.9(4) . . ?
N4 C15 C16 110.9(3) . . ?
C6 C5 C4 118.1(4) . . ?
C6 C5 H5A 121.0 . . ?
C4 C5 H5A 121.0 . . ?
C7 C6 C5 120.9(4) . . ?
C7 C6 H6A 119.5 . . ?
C5 C6 H6A 119.5 . . ?
N7 C24 C23 108.7(4) . 2_566 ?
N7 C24 H24A 110.0 . . ?
C23 C24 H24A 110.0 2_566 . ?
N7 C24 H24B 110.0 . . ?
C23 C24 H24B 110.0 2_566 . ?
H24A C24 H24B 108.3 . . ?
C20 C19 C18 119.0(4) . . ?
C20 C19 H19A 120.5 . . ?
C18 C19 H19A 120.5 . . ?
C12 C11 C10 121.5(4) . . ?
C12 C11 H11A 119.2 . . ?
C10 C11 H11A 119.2 . . ?
C16 C17 C18 119.7(5) . . ?
C16 C17 H17A 120.1 . . ?
C18 C17 H17A 120.1 . . ?
C5 C4 C3 119.1(4) . . ?
C5 C4 H4A 120.4 . . ?
C3 C4 H4A 120.4 . . ?
N8 C23 C24 109.3(4) . 2_566 ?
N8 C23 H23A 109.8 . . ?
C24 C23 H23A 109.8 2_566 . ?
N8 C23 H23B 109.8 . . ?
C24 C23 H23B 109.8 2_566 . ?
H23A C23 H23B 108.3 . . ?
C11 C12 C13 120.6(4) . . ?
C11 C12 H12A 119.7 . . ?
C13 C12 H12A 119.7 . . ?
C19 C18 C17 118.7(4) . . ?
C19 C18 H18A 120.7 . . ?
C17 C18 H18A 120.7 . . ?
H300 O3W H301 99.7 . . ?
H101 O1W H100 101.8 . . ?
C26 C25 N9 114.6(5) . . ?
C26 C25 H25A 108.6 . . ?
N9 C25 H25A 108.6 . . ?
C26 C25 H25B 108.6 . . ?
N9 C25 H25B 108.6 . . ?
H25A C25 H25B 107.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
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
Ni N8 2.057(4) . ?
Ni N8 2.057(4) 2_566 ?
Ni N7 2.062(3) 2_566 ?
Ni N7 2.062(3) . ?
Ni N2 2.082(4) . ?
Ni N2 2.082(4) 2_566 ?
Fe N3 1.879(3) . ?
Fe N4 1.892(3) . ?
Fe C1 1.955(4) . ?
Fe C2 1.958(4) . ?
Fe N6 1.986(3) . ?
Fe N5 1.997(3) . ?
N3 C8 1.348(5) . ?
N3 C9 1.406(5) . ?
N4 C15 1.326(5) . ?
N4 C14 1.411(4) . ?
N5 C3 1.330(5) . ?
N5 C7 1.359(5) . ?
C2 N2 1.126(5) . ?
C1 N1 1.130(5) . ?
N6 C20 1.333(5) . ?
N6 C16 1.350(5) . ?
O1 C8 1.237(5) . ?
C16 C17 1.366(6) . ?
C16 C15 1.495(5) . ?
C9 C10 1.388(5) . ?
C9 C14 1.399(5) . ?
N7 C24 1.459(6) . ?
N7 C21 1.481(5) . ?
N7 H7A 0.9100 . ?
C22 N9 1.448(5) . ?
C22 N8 1.477(5) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C14 C13 1.388(5) . ?
C8 C7 1.493(5) . ?
N9 C21 1.427(6) . ?
N9 C25 1.467(6) . ?
N8 C23 1.473(5) . ?
N8 H8A 0.9100 . ?
C10 C11 1.370(6) . ?
C10 H10A 0.9300 . ?
O2 C15 1.237(5) . ?
O2W H201 0.8439 . ?
O2W H200 0.8583 . ?
C7 C6 1.355(5) . ?
C20 C19 1.356(6) . ?
C20 H20A 0.9300 . ?
C3 C4 1.389(6) . ?
C3 H3A 0.9300 . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C13 C12 1.383(6) . ?
C13 H13A 0.9300 . ?
C5 C6 1.362(6) . ?
C5 C4 1.368(7) . ?
C5 H5A 0.9300 . ?
C6 H6A 0.9300 . ?
C24 C23 1.510(6) 2_566 ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C19 C18 1.359(7) . ?
C19 H19A 0.9300 . ?
C11 C12 1.368(7) . ?
C11 H11A 0.9300 . ?
C17 C18 1.379(6) . ?
C17 H17A 0.9300 . ?
C4 H4A 0.9300 . ?
C23 C24 1.510(6) 2_566 ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C12 H12A 0.9300 . ?
C18 H18A 0.9300 . ?
O3W H300 0.8695 . ?
O3W H301 0.8664 . ?
O1W H101 0.8477 . ?
O1W H100 0.8730 . ?
C25 C26 1.437(9) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
