#------------------------------------------------------------------------------
#$Date: 2023-12-24 02:55:46 +0200 (Sun, 24 Dec 2023) $
#$Revision: 288539 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/10/4301003.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_4301003
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 H68 Fe2 N18 Ni O13'
_chemical_formula_weight         1323.65
_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                113.48(3)
_cell_angle_beta                 93.39(3)
_cell_angle_gamma                106.71(3)
_cell_formula_units_Z            1
_cell_length_a                   9.0907(18)
_cell_length_b                   12.861(3)
_cell_length_c                   15.096(3)
_cell_measurement_reflns_used    2544
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.25
_cell_measurement_theta_min      2.47
_cell_volume                     1519.8(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 0.904
_diffrn_measured_fraction_theta_max 0.904
_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  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0774
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            14772
_diffrn_reflns_theta_full        33.49
_diffrn_reflns_theta_max         33.49
_diffrn_reflns_theta_min         2.56
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.853
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             690
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.633
_refine_diff_density_min         -0.444
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         10759
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.0600
_refine_ls_shift/su_max          0.001
_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+0.5000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1346
_refine_ls_wR_factor_ref         0.1509
_reflns_number_gt                6454
_reflns_number_total             10759
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0489903si20041029_042434_3.cif
_cod_data_source_block           3
_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        1519.8(5)
_cod_database_code               4301003
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 0.03078(12) Uani 1 2 d S . .
Fe Fe -0.04870(4) 0.63364(3) 0.86106(3) 0.03074(10) Uani 1 1 d . . .
N6 N -0.1805(3) 0.46252(19) 0.81989(17) 0.0369(5) Uani 1 1 d . . .
N3 N -0.2400(3) 0.64073(19) 0.81172(17) 0.0354(5) Uani 1 1 d . . .
N4 N 0.0331(3) 0.79586(19) 0.88241(16) 0.0354(5) Uani 1 1 d . . .
N5 N 0.1733(3) 0.6664(2) 0.91768(16) 0.0367(5) Uani 1 1 d . . .
C2 C 0.0039(3) 0.5775(2) 0.7300(2) 0.0352(6) Uani 1 1 d . . .
N7 N -0.0920(3) 0.6336(2) 0.51480(19) 0.0398(5) Uani 1 1 d . . .
H7B H -0.1034 0.6360 0.4554 0.048 Uiso 1 1 calc R . .
C1 C -0.0980(3) 0.6724(2) 0.9928(2) 0.0371(6) Uani 1 1 d . . .
N2 N 0.0261(3) 0.5500(2) 0.65137(18) 0.0432(6) Uani 1 1 d . . .
N1 N -0.1292(4) 0.6953(3) 1.0685(2) 0.0564(7) Uani 1 1 d . . .
N8 N 0.2259(3) 0.6075(2) 0.51521(19) 0.0414(5) Uani 1 1 d . . .
H8B H 0.2379 0.6089 0.4562 0.050 Uiso 1 1 calc R . .
N9 N 0.1642(3) 0.7951(2) 0.57308(19) 0.0446(6) Uani 1 1 d . . .
O1 O 0.2648(3) 0.9484(2) 0.90789(19) 0.0607(6) Uani 1 1 d . . .
C15 C -0.3302(4) 0.4389(3) 0.7837(2) 0.0452(7) Uani 1 1 d . . .
C24 C 0.2656(4) 0.7341(3) 0.5912(2) 0.0475(7) Uani 1 1 d . . .
H24A H 0.2595 0.7339 0.6551 0.057 Uiso 1 1 calc R . .
H24B H 0.3729 0.7792 0.5938 0.057 Uiso 1 1 calc R . .
C3 C -0.2306(3) 0.7552(2) 0.8177(2) 0.0379(6) Uani 1 1 d . . .
C4 C -0.0785(3) 0.8411(2) 0.8576(2) 0.0370(6) Uani 1 1 d . . .
C5 C 0.1887(3) 0.8508(3) 0.9067(2) 0.0412(6) Uani 1 1 d . . .
O2 O -0.5004(3) 0.5300(2) 0.7407(2) 0.0796(9) Uani 1 1 d . . .
O1W O 0.2876(3) 1.0207(2) 0.7507(2) 0.0729(8) Uani 1 1 d . . .
C6 C 0.2679(3) 0.7769(3) 0.9328(2) 0.0411(6) Uani 1 1 d . . .
C17 C -0.0517(4) 0.9591(3) 0.8709(2) 0.0500(8) Uani 1 1 d . . .
H17A H 0.0481 1.0166 0.8970 0.060 Uiso 1 1 calc R . .
C23 C 0.0056(4) 0.7556(3) 0.5889(2) 0.0469(7) Uani 1 1 d . . .
H23A H -0.0445 0.8125 0.5881 0.056 Uiso 1 1 calc R . .
H23B H 0.0105 0.7569 0.6537 0.056 Uiso 1 1 calc R . .
C10 C 0.2391(4) 0.5980(3) 0.9408(2) 0.0503(8) Uani 1 1 d . . .
H10A H 0.1756 0.5219 0.9313 0.060 Uiso 1 1 calc R . .
O2W O -0.1277(4) 0.8302(2) 1.26745(19) 0.0766(8) Uani 1 1 d . . .
C11 C -0.1389(4) 0.3715(3) 0.8219(3) 0.0520(8) Uani 1 1 d . . .
H11A H -0.0345 0.3865 0.8457 0.062 Uiso 1 1 calc R . .
C16 C -0.3681(4) 0.5419(3) 0.7765(2) 0.0479(7) Uani 1 1 d . . .
C20 C -0.3537(4) 0.7872(3) 0.7902(3) 0.0525(8) Uani 1 1 d . . .
H20A H -0.4540 0.7307 0.7631 0.063 Uiso 1 1 calc R . .
C22 C -0.2496(4) 0.5911(3) 0.5340(3) 0.0578(9) Uani 1 1 d . . .
H22A H -0.3125 0.6356 0.5223 0.069 Uiso 1 1 calc R . .
H22B H -0.2430 0.6034 0.6020 0.069 Uiso 1 1 calc R . .
C9 C 0.3959(4) 0.6344(3) 0.9779(3) 0.0616(9) Uani 1 1 d . . .
H9A H 0.4372 0.5836 0.9926 0.074 Uiso 1 1 calc R . .
C21 C 0.3244(4) 0.5432(3) 0.5355(3) 0.0628(10) Uani 1 1 d . . .
H21A H 0.3319 0.5551 0.6034 0.075 Uiso 1 1 calc R . .
H21B H 0.4292 0.5741 0.5250 0.075 Uiso 1 1 calc R . .
C8 C 0.4913(4) 0.7465(4) 0.9931(3) 0.0634(10) Uani 1 1 d . . .
H8A H 0.5979 0.7734 1.0186 0.076 Uiso 1 1 calc R . .
C7 C 0.4249(4) 0.8180(3) 0.9696(3) 0.0564(8) Uani 1 1 d . . .
H7A H 0.4869 0.8943 0.9788 0.068 Uiso 1 1 calc R . .
C25 C 0.1768(4) 0.8142(3) 0.4833(3) 0.0537(8) Uani 1 1 d . . .
H25A H 0.1095 0.7423 0.4268 0.064 Uiso 1 1 calc R . .
H25B H 0.2838 0.8278 0.4732 0.064 Uiso 1 1 calc R . .
C18 C -0.1761(5) 0.9890(3) 0.8446(3) 0.0649(10) Uani 1 1 d . . .
H18A H -0.1600 1.0679 0.8545 0.078 Uiso 1 1 calc R . .
C12 C -0.2438(5) 0.2572(3) 0.7904(3) 0.0636(10) Uani 1 1 d . . .
H12A H -0.2104 0.1961 0.7925 0.076 Uiso 1 1 calc R . .
C14 C -0.4396(4) 0.3263(3) 0.7516(4) 0.0802(13) Uani 1 1 d . . .
H14A H -0.5431 0.3121 0.7266 0.096 Uiso 1 1 calc R . .
O3 O 0.1606(4) 0.9479(3) 0.4080(3) 0.1025(11) Uani 1 1 d . . .
H3A H 0.0802 0.9156 0.3658 0.154 Uiso 1 1 calc R . .
C19 C -0.3230(5) 0.9045(3) 0.8041(3) 0.0673(10) Uani 1 1 d . . .
H19A H -0.4040 0.9269 0.7855 0.081 Uiso 1 1 calc R . .
O3W O -0.7876(4) 0.3389(4) 0.6548(3) 0.1412(18) Uani 1 1 d . . .
C13 C -0.3962(5) 0.2340(3) 0.7562(4) 0.0814(13) Uani 1 1 d . . .
H13A H -0.4699 0.1577 0.7363 0.098 Uiso 1 1 calc R . .
C26 C 0.1307(7) 0.9202(4) 0.4904(4) 0.0947(16) Uani 1 1 d . . .
H26A H 0.0201 0.9025 0.4924 0.114 Uiso 1 1 calc R . .
H26B H 0.1891 0.9899 0.5512 0.114 Uiso 1 1 calc R . .
O4W O -0.6042(7) 0.1864(5) 0.4969(5) 0.0907(19) Uani 0.50 1 d P . .
H100 H 0.2588 0.9506 0.6995 0.109 Uiso 1 1 d R . .
H400 H -0.6336 0.1551 0.4326 0.109 Uiso 0.50 1 d PR . .
H401 H -0.6699 0.2181 0.5269 0.109 Uiso 0.50 1 d PR . .
H200 H -0.1261 0.7891 1.2069 0.109 Uiso 1 1 d R . .
H101 H 0.2834 0.9939 0.7944 0.109 Uiso 1 1 d R . .
H201 H -0.1674 0.8829 1.2655 0.109 Uiso 1 1 d R . .
H301 H -0.7997 0.2957 0.6854 0.109 Uiso 1 1 d R . .
H300 H -0.6904 0.3827 0.6773 0.109 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'
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
N7 Ni N7 180.00(16) . 2_566 ?
N7 Ni N8 93.65(9) . . ?
N7 Ni N8 86.35(9) 2_566 . ?
N7 Ni N8 86.35(9) . 2_566 ?
N7 Ni N8 93.65(9) 2_566 2_566 ?
N8 Ni N8 180.0 . 2_566 ?
N7 Ni N2 89.23(10) . 2_566 ?
N7 Ni N2 90.77(10) 2_566 2_566 ?
N8 Ni N2 87.71(11) . 2_566 ?
N8 Ni N2 92.29(11) 2_566 2_566 ?
N7 Ni N2 90.77(10) . . ?
N7 Ni N2 89.23(10) 2_566 . ?
N8 Ni N2 92.29(11) . . ?
N8 Ni N2 87.71(11) 2_566 . ?
N2 Ni N2 180.000(1) 2_566 . ?
N4 Fe N3 84.30(10) . . ?
N4 Fe C2 91.64(11) . . ?
N3 Fe C2 91.90(11) . . ?
N4 Fe C1 94.45(11) . . ?
N3 Fe C1 92.10(11) . . ?
C2 Fe C1 173.02(11) . . ?
N4 Fe N6 165.96(10) . . ?
N3 Fe N6 81.92(10) . . ?
C2 Fe N6 86.15(11) . . ?
C1 Fe N6 88.75(11) . . ?
N4 Fe N5 82.17(10) . . ?
N3 Fe N5 166.46(9) . . ?
C2 Fe N5 88.22(11) . . ?
C1 Fe N5 89.23(11) . . ?
N6 Fe N5 111.59(10) . . ?
C15 N6 C11 117.9(3) . . ?
C15 N6 Fe 112.72(18) . . ?
C11 N6 Fe 129.3(2) . . ?
C16 N3 C3 126.5(3) . . ?
C16 N3 Fe 119.21(19) . . ?
C3 N3 Fe 114.25(18) . . ?
C5 N4 C4 126.4(2) . . ?
C5 N4 Fe 118.56(19) . . ?
C4 N4 Fe 114.45(18) . . ?
C10 N5 C6 117.3(3) . . ?
C10 N5 Fe 130.8(2) . . ?
C6 N5 Fe 111.89(19) . . ?
N2 C2 Fe 173.6(3) . . ?
C22 N7 C23 113.8(2) . . ?
C22 N7 Ni 105.05(18) . . ?
C23 N7 Ni 114.90(18) . . ?
C22 N7 H7B 107.6 . . ?
C23 N7 H7B 107.6 . . ?
Ni N7 H7B 107.6 . . ?
N1 C1 Fe 178.5(3) . . ?
C2 N2 Ni 163.2(2) . . ?
C21 N8 C24 114.0(3) . . ?
C21 N8 Ni 104.41(18) . . ?
C24 N8 Ni 113.51(18) . . ?
C21 N8 H8B 108.2 . . ?
C24 N8 H8B 108.2 . . ?
Ni1 N8 H8B 108.2 . . ?
C24 N9 C23 115.8(2) . . ?
C24 N9 C25 114.2(3) . . ?
C23 N9 C25 115.1(3) . . ?
N6 C15 C14 121.5(3) . . ?
N6 C15 C16 115.7(3) . . ?
C14 C15 C16 122.7(3) . . ?
N9 C24 N8 113.8(2) . . ?
N9 C24 H24A 108.8 . . ?
N8 C24 H24A 108.8 . . ?
N9 C24 H24B 108.8 . . ?
N8 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C20 C3 C4 120.3(3) . . ?
C20 C3 N3 126.5(3) . . ?
C4 C3 N3 113.1(2) . . ?
C17 C4 N4 126.3(3) . . ?
C17 C4 C3 119.8(3) . . ?
N4 C4 C3 113.8(2) . . ?
O1 C5 N4 127.8(3) . . ?
O1 C5 C6 121.4(3) . . ?
N4 C5 C6 110.8(2) . . ?
H100 O1W H101 96.5 . . ?
N5 C6 C7 122.1(3) . . ?
N5 C6 C5 115.4(2) . . ?
C7 C6 C5 122.4(3) . . ?
C18 C17 C4 118.7(3) . . ?
C18 C17 H17A 120.6 . . ?
C4 C17 H17A 120.6 . . ?
N9 C23 N7 113.9(2) . . ?
N9 C23 H23A 108.8 . . ?
N7 C23 H23A 108.8 . . ?
N9 C23 H23B 108.8 . . ?
N7 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
N5 C10 C9 123.1(3) . . ?
N5 C10 H10A 118.4 . . ?
C9 C10 H10A 118.4 . . ?
H200 O2W H201 103.5 . . ?
N6 C11 C12 122.7(3) . . ?
N6 C11 H11A 118.6 . . ?
C12 C11 H11A 118.6 . . ?
O2 C16 N3 127.8(3) . . ?
O2 C16 C15 121.8(3) . . ?
N3 C16 C15 110.4(3) . . ?
C19 C20 C3 118.4(3) . . ?
C19 C20 H20A 120.8 . . ?
C3 C20 H20A 120.8 . . ?
N7 C22 C21 107.8(3) . 2_566 ?
N7 C22 H22A 110.1 . . ?
C21 C22 H22A 110.1 2_566 . ?
N7 C22 H22B 110.1 . . ?
C21 C22 H22B 110.1 2_566 . ?
H22A C22 H22B 108.5 . . ?
C8 C9 C10 119.3(3) . . ?
C8 C9 H9A 120.3 . . ?
C10 C9 H9A 120.3 . . ?
N8 C21 C22 108.5(3) . 2_566 ?
N8 C21 H21A 110.0 . . ?
C22 C21 H21A 110.0 2_566 . ?
N8 C21 H21B 110.0 . . ?
C22 C21 H21B 110.0 2_566 . ?
H21A C21 H21B 108.4 . . ?
C9 C8 C7 118.1(3) . . ?
C9 C8 H8A 120.9 . . ?
C7 C8 H8A 120.9 . . ?
C6 C7 C8 120.0(3) . . ?
C6 C7 H7A 120.0 . . ?
C8 C7 H7A 120.0 . . ?
N9 C25 C26 111.6(3) . . ?
N9 C25 H25A 109.3 . . ?
C26 C25 H25A 109.3 . . ?
N9 C25 H25B 109.3 . . ?
C26 C25 H25B 109.3 . . ?
H25A C25 H25B 108.0 . . ?
C19 C18 C17 121.2(3) . . ?
C19 C18 H18A 119.4 . . ?
C17 C18 H18A 119.4 . . ?
C13 C12 C11 119.4(3) . . ?
C13 C12 H12A 120.3 . . ?
C11 C12 H12A 120.3 . . ?
C15 C14 C13 120.1(4) . . ?
C15 C14 H14A 120.0 . . ?
C13 C14 H14A 120.0 . . ?
C26 O3 H3A 109.5 . . ?
C18 C19 C20 121.6(3) . . ?
C18 C19 H19A 119.2 . . ?
C20 C19 H19A 119.2 . . ?
H301 O3W H300 101.5 . . ?
C12 C13 C14 118.3(3) . . ?
C12 C13 H13A 120.8 . . ?
C14 C13 H13A 120.8 . . ?
O3 C26 C25 111.7(4) . . ?
O3 C26 H26A 109.3 . . ?
C25 C26 H26A 109.3 . . ?
O3 C26 H26B 109.3 . . ?
C25 C26 H26B 109.3 . . ?
H26A C26 H26B 107.9 . . ?
H400 O4W H401 111.5 . . ?
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 N7 2.060(2) . ?
Ni N7 2.060(2) 2_566 ?
Ni N8 2.059(2) . ?
Ni N8 2.059(2) 2_566 ?
Ni N2 2.090(3) 2_566 ?
Ni N2 2.090(3) . ?
Fe N4 1.885(2) . ?
Fe N3 1.892(2) . ?
Fe C2 1.959(3) . ?
Fe C1 1.962(3) . ?
Fe N6 1.993(2) . ?
Fe N5 2.000(2) . ?
N6 C15 1.336(4) . ?
N6 C11 1.341(4) . ?
N3 C16 1.339(4) . ?
N3 C3 1.415(3) . ?
N4 C5 1.339(4) . ?
N4 C4 1.406(3) . ?
N5 C10 1.333(4) . ?
N5 C6 1.351(3) . ?
C2 N2 1.144(3) . ?
N7 C22 1.470(4) . ?
N7 C23 1.478(4) . ?
N7 H7B 0.9100 . ?
C1 N1 1.136(4) . ?
N8 C21 1.474(4) . ?
N8 C24 1.491(4) . ?
N8 H8B 0.9100 . ?
N9 C24 1.448(4) . ?
N9 C23 1.452(4) . ?
N9 C25 1.476(4) . ?
O1 C5 1.239(3) . ?
C15 C14 1.370(4) . ?
C15 C16 1.501(4) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C3 C20 1.392(4) . ?
C3 C4 1.410(4) . ?
C4 C17 1.393(4) . ?
C5 C6 1.496(4) . ?
O2 C16 1.231(4) . ?
O1W H100 0.8747 . ?
O1W H101 0.8557 . ?
C6 C7 1.365(4) . ?
C17 C18 1.380(5) . ?
C17 H17A 0.9300 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C10 C9 1.370(5) . ?
C10 H10A 0.9300 . ?
O2W H200 0.8576 . ?
O2W H201 0.8637 . ?
C11 C12 1.371(5) . ?
C11 H11A 0.9300 . ?
C20 C19 1.377(5) . ?
C20 H20A 0.9300 . ?
C22 C21 1.531(5) 2_566 ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C9 C8 1.369(5) . ?
C9 H9A 0.9300 . ?
C21 C22 1.531(5) 2_566 ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C8 C7 1.375(5) . ?
C8 H8A 0.9300 . ?
C7 H7A 0.9300 . ?
C25 C26 1.503(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C18 C19 1.370(5) . ?
C18 H18A 0.9300 . ?
C12 C13 1.353(5) . ?
C12 H12A 0.9300 . ?
C14 C13 1.379(5) . ?
C14 H14A 0.9300 . ?
O3 C26 1.443(5) . ?
O3 H3A 0.8200 . ?
C19 H19A 0.9300 . ?
O3W H301 0.8428 . ?
O3W H300 0.8598 . ?
C13 H13A 0.9300 . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
O4W H400 0.8795 . ?
O4W H401 0.8679 . ?
