#------------------------------------------------------------------------------
#$Date: 2016-03-25 10:14:47 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179745 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/41/7004147.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_7004147
loop_
_publ_author_name
'Lee, Way-Zen'
'Tseng, Huan-Sheng'
'Ku, Meng-Yu'
'Kuo, Ting-Shen'
_publ_section_title
;
 Dinickel complexes of disubstituted benzoate polydentate ligands:
 mimics for the active site of urease
;
_journal_issue                   19
_journal_name_full               'Dalton Transactions'
_journal_page_first              2538
_journal_page_last               2541
_journal_paper_doi               10.1039/b803094b
_journal_year                    2008
_chemical_formula_moiety         'C49 H59 Cl3 N18 Ni2 O18'
_chemical_formula_sum            'C49 H59 Cl3 N18 Ni2 O18'
_chemical_formula_weight         1411.91
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.4140(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   18.4897(4)
_cell_length_b                   15.2943(3)
_cell_length_c                   24.4927(6)
_cell_measurement_reflns_used    14793
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.037
_cell_volume                     6491.2(3)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius BV, 1997-2000)'
_computing_data_reduction        'HKL Denzo and Scalepack (O & M 1997)'
_computing_molecular_graphics    'SHELXTL, Bruker'
_computing_publication_material  'SHELXTL, Bruker'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'CCD rotation images, thick slices'
_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  0.0966
_diffrn_reflns_av_sigmaI/netI    0.0805
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            20967
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.783
_exptl_absorpt_correction_T_max  0.8722
_exptl_absorpt_correction_T_min  0.7348
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
?
;
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.445
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2920
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.12
_refine_diff_density_max         2.218
_refine_diff_density_min         -1.357
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     412
_refine_ls_number_reflns         5903
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.1078
_refine_ls_R_factor_gt           0.0778
_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)+(0.1610P)²+0.8501P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2235
_refine_ls_wR_factor_ref         0.2451
_reflns_number_gt                4156
_reflns_number_total             5903
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b803094b.txt
_cod_data_source_block           6393
_cod_original_cell_volume        6491.2(2)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7004147
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ni1 Ni 0.16764(3) 0.04309(4) 0.24944(3) 0.0245(3) Uani 1 1 d . . .
Cl1 Cl 0.48464(8) 0.11519(11) 0.11623(6) 0.0500(4) Uani 1 1 d . . .
Cl2 Cl 0.2485(2) 0.3338(3) 0.46350(14) 0.0601(9) Uani 0.50 1 d P . .
O1 O 0.06099(19) 0.0273(2) 0.25544(16) 0.0313(9) Uani 1 1 d . . .
O2 O 0.1477(2) -0.0599(2) 0.19016(16) 0.0366(9) Uani 1 1 d . . .
O3 O 0.28057(19) 0.0541(2) 0.24949(15) 0.0314(9) Uani 1 1 d . . .
O4 O 0.5436(4) 0.0557(5) 0.1201(3) 0.116(3) Uani 1 1 d . . .
O5 O 0.4794(5) 0.1753(6) 0.0719(3) 0.139(3) Uani 1 1 d . . .
O6 O 0.5049(4) 0.1652(4) 0.1695(2) 0.0838(17) Uani 1 1 d . . .
O7 O 0.4144(3) 0.0747(5) 0.1063(3) 0.092(2) Uani 1 1 d . . .
O8 O 0.1779(7) 0.3703(8) 0.4248(4) 0.0779(16) Uani 0.50 1 d P . .
O9 O 0.2805(7) 0.3712(8) 0.5197(4) 0.0779(16) Uani 0.50 1 d P . .
O10 O 0.2324(7) 0.2387(8) 0.4745(4) 0.0779(16) Uani 0.50 1 d P . .
O11 O 0.2797(7) 0.3314(8) 0.4262(4) 0.0779(16) Uani 0.50 1 d P . .
N1 N 0.2139(2) -0.0202(3) 0.32884(19) 0.0299(10) Uani 1 1 d . . .
N2 N 0.1969(2) 0.1526(3) 0.30766(18) 0.0281(10) Uani 1 1 d . . .
N3 N 0.1311(2) 0.1420(3) 0.18971(18) 0.0289(10) Uani 1 1 d . . .
N4 N 0.2990(3) -0.0087(3) 0.41931(18) 0.0381(11) Uani 1 1 d . . .
N5 N 0.1221(3) 0.2864(3) 0.1772(2) 0.0361(11) Uani 1 1 d . . .
N6 N 0.3854(3) 0.0689(4) 0.2246(2) 0.0527(14) Uani 1 1 d . . .
H6A' H 0.4106 0.0924 0.2577 0.063 Uiso 1 1 calc R . .
H6B' H 0.4074 0.0617 0.1991 0.063 Uiso 1 1 calc R . .
N7 N 0.2775(3) 0.0081(4) 0.1614(2) 0.0595(16) Uani 1 1 d . . .
H7A' H 0.2305 -0.0092 0.1519 0.071 Uiso 1 1 calc R . .
H7B' H 0.3016 0.0022 0.1373 0.071 Uiso 1 1 calc R . .
N8 N 0.1056(3) -0.1761(3) 0.1322(2) 0.0505(14) Uani 1 1 d . . .
H8A' H 0.1426 -0.1707 0.1188 0.061 Uiso 1 1 calc R . .
H8B' H 0.0725 -0.2176 0.1198 0.061 Uiso 1 1 calc R . .
N9 N 0.0418(3) -0.1298(3) 0.1913(2) 0.0505(13) Uani 1 1 d . . .
H9A' H 0.0367 -0.0940 0.2167 0.061 Uiso 1 1 calc R . .
H9B' H 0.0093 -0.1717 0.1784 0.061 Uiso 1 1 calc R . .
C1 C 0.2208(3) -0.1013(3) 0.3556(2) 0.0330(12) Uani 1 1 d . . .
C2 C 0.1861(4) -0.1816(4) 0.3338(3) 0.0420(14) Uani 1 1 d . . .
H2 H 0.1513 -0.1867 0.2959 0.050 Uiso 1 1 calc R . .
C3 C 0.2052(4) -0.2523(4) 0.3706(3) 0.0571(18) Uani 1 1 d . . .
H3 H 0.1817 -0.3060 0.3580 0.069 Uiso 1 1 calc R . .
C4 C 0.2597(5) -0.2445(5) 0.4268(3) 0.066(2) Uani 1 1 d . . .
H4 H 0.2715 -0.2937 0.4506 0.080 Uiso 1 1 calc R . .
C5 C 0.2967(4) -0.1668(4) 0.4485(3) 0.0548(17) Uani 1 1 d . . .
H5 H 0.3343 -0.1629 0.4854 0.066 Uiso 1 1 calc R . .
C6 C 0.2746(3) -0.0956(4) 0.4122(2) 0.0425(14) Uani 1 1 d . . .
C7 C 0.3584(5) 0.0263(5) 0.4712(3) 0.065(2) Uani 1 1 d . . .
H7A H 0.3750 -0.0186 0.5004 0.097 Uiso 1 1 calc R . .
H7B H 0.3377 0.0746 0.4861 0.097 Uiso 1 1 calc R . .
H7C H 0.4016 0.0459 0.4613 0.097 Uiso 1 1 calc R . .
C8 C 0.2608(3) 0.0317(3) 0.3687(2) 0.0296(12) Uani 1 1 d . . .
C9 C 0.2681(3) 0.1280(3) 0.3566(2) 0.0348(12) Uani 1 1 d . . .
H9A H 0.2730 0.1626 0.3909 0.042 Uiso 1 1 calc R . .
H9B H 0.3133 0.1379 0.3460 0.042 Uiso 1 1 calc R . .
C10 C 0.2116(3) 0.2273(3) 0.2742(2) 0.0295(11) Uani 1 1 d . . .
H10A H 0.2640 0.2250 0.2742 0.035 Uiso 1 1 calc R . .
H10B H 0.2045 0.2822 0.2915 0.035 Uiso 1 1 calc R . .
C11 C 0.1552(3) 0.2200(3) 0.2133(2) 0.0305(12) Uani 1 1 d . . .
C12 C 0.1326(4) 0.3800(4) 0.1881(3) 0.0473(15) Uani 1 1 d . . .
H12A H 0.1018 0.4115 0.1541 0.071 Uiso 1 1 calc R . .
H12B H 0.1860 0.3947 0.1973 0.071 Uiso 1 1 calc R . .
H12C H 0.1168 0.3954 0.2203 0.071 Uiso 1 1 calc R . .
C13 C 0.0699(3) 0.2487(4) 0.1264(3) 0.0413(14) Uani 1 1 d . . .
C14 C 0.0181(4) 0.2870(5) 0.0762(3) 0.0550(18) Uani 1 1 d . . .
H14 H 0.0145 0.3473 0.0710 0.066 Uiso 1 1 calc R . .
C15 C -0.0276(4) 0.2291(5) 0.0347(3) 0.066(2) Uani 1 1 d . . .
H15 H -0.0635 0.2509 0.0006 0.079 Uiso 1 1 calc R . .
C16 C -0.0204(4) 0.1389(5) 0.0434(3) 0.063(2) Uani 1 1 d . . .
H16 H -0.0518 0.1022 0.0145 0.076 Uiso 1 1 calc R . .
C17 C 0.0312(4) 0.1020(4) 0.0929(2) 0.0471(16) Uani 1 1 d . . .
H17 H 0.0353 0.0417 0.0979 0.057 Uiso 1 1 calc R . .
C18 C 0.0766(3) 0.1584(3) 0.1348(2) 0.0332(12) Uani 1 1 d . . .
C19 C 0.1343(3) 0.1711(4) 0.3319(2) 0.0342(12) Uani 1 1 d . . .
H19A H 0.1547 0.2095 0.3653 0.041 Uiso 1 1 calc R . .
H19B H 0.1197 0.1166 0.3456 0.041 Uiso 1 1 calc R . .
C20 C 0.0627(3) 0.2128(3) 0.2888(2) 0.0330(12) Uani 1 1 d . . .
C21 C 0.0601(3) 0.3049(4) 0.2901(3) 0.0445(15) Uani 1 1 d . . .
H21 H 0.0991 0.3356 0.3181 0.053 Uiso 1 1 calc R . .
C22 C 0.0000 0.3497(5) 0.2500 0.047(2) Uani 1 2 d S . .
H22 H 0.0000 0.4105 0.2500 0.057 Uiso 1 2 calc SR . .
C23 C 0.0000 0.1667(5) 0.2500 0.0295(16) Uani 1 2 d S . .
C24 C 0.0000 0.0691(5) 0.2500 0.0293(16) Uani 1 2 d S . .
C25 C 0.3125(3) 0.0437(3) 0.2126(2) 0.0326(12) Uani 1 1 d . . .
C26 C 0.0995(3) -0.1205(3) 0.1720(2) 0.0341(13) 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'
Cl Cl 0.1484 0.1585 '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'
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'
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
O1 Ni1 N3 92.99(15) . . ?
O1 Ni1 N1 88.31(15) . . ?
N3 Ni1 N1 160.21(17) . . ?
O1 Ni1 O2 91.18(15) . . ?
N3 Ni1 O2 97.24(16) . . ?
N1 Ni1 O2 102.47(16) . . ?
O1 Ni1 O3 175.54(14) . . ?
N3 Ni1 O3 91.23(15) . . ?
N1 Ni1 O3 87.23(15) . . ?
O2 Ni1 O3 89.73(14) . . ?
O1 Ni1 N2 94.04(15) . . ?
N3 Ni1 N2 80.90(16) . . ?
N1 Ni1 N2 79.31(16) . . ?
O2 Ni1 N2 174.54(16) . . ?
O3 Ni1 N2 85.20(15) . . ?
O7 Cl1 O4 112.5(5) . . ?
O7 Cl1 O5 110.5(5) . . ?
O4 Cl1 O5 108.7(6) . . ?
O7 Cl1 O6 109.2(4) . . ?
O4 Cl1 O6 109.5(4) . . ?
O5 Cl1 O6 106.2(5) . . ?
O11 Cl2 O9 125.8(7) . . ?
O11 Cl2 O8 94.3(7) . . ?
O9 Cl2 O8 117.4(7) . . ?
O11 Cl2 O10 105.8(7) . . ?
O9 Cl2 O10 104.7(6) . . ?
O8 Cl2 O10 107.5(7) . . ?
O11 Cl2 O10 126.5(7) . 7_556 ?
O9 Cl2 O10 62.6(6) . 7_556 ?
O8 Cl2 O10 131.2(6) . 7_556 ?
O10 Cl2 O10 42.5(6) . 7_556 ?
C24 O1 Ni1 141.5(4) . . ?
C26 O2 Ni1 137.3(4) . . ?
C25 O3 Ni1 135.3(3) . . ?
Cl2 O9 O10 70.1(6) . 7_556 ?
O10 O10 Cl2 81.1(11) 7_556 . ?
O10 O10 O9 103.4(13) 7_556 7_556 ?
Cl2 O10 O9 172.6(8) . 7_556 ?
O10 O10 Cl2 56.4(9) 7_556 7_556 ?
Cl2 O10 Cl2 137.5(6) . 7_556 ?
O9 O10 Cl2 47.3(5) 7_556 7_556 ?
C8 N1 C1 105.0(4) . . ?
C8 N1 Ni1 111.3(3) . . ?
C1 N1 Ni1 143.2(4) . . ?
C10 N2 C9 111.0(4) . . ?
C10 N2 C19 112.9(4) . . ?
C9 N2 C19 108.5(4) . . ?
C10 N2 Ni1 106.6(3) . . ?
C9 N2 Ni1 106.6(3) . . ?
C19 N2 Ni1 111.1(3) . . ?
C11 N3 C18 106.1(4) . . ?
C11 N3 Ni1 112.0(3) . . ?
C18 N3 Ni1 140.4(3) . . ?
C8 N4 C6 106.3(4) . . ?
C8 N4 C7 128.9(5) . . ?
C6 N4 C7 124.8(5) . . ?
C11 N5 C13 106.6(4) . . ?
C11 N5 C12 128.3(5) . . ?
C13 N5 C12 124.9(5) . . ?
C25 N6 H6A' 120.0 . . ?
C25 N6 H6B' 120.0 . . ?
H6A' N6 H6B' 120.0 . . ?
C25 N7 H7A' 120.0 . . ?
C25 N7 H7B' 120.0 . . ?
H7A' N7 H7B' 120.0 . . ?
C26 N8 H8A' 120.0 . . ?
C26 N8 H8B' 120.0 . . ?
H8A' N8 H8B' 120.0 . . ?
C26 N9 H9A' 120.0 . . ?
C26 N9 H9B' 120.0 . . ?
H9A' N9 H9B' 120.0 . . ?
N1 C1 C6 109.1(5) . . ?
N1 C1 C2 130.5(5) . . ?
C6 C1 C2 120.3(5) . . ?
C3 C2 C1 117.5(6) . . ?
C3 C2 H2 121.3 . . ?
C1 C2 H2 121.3 . . ?
C2 C3 C4 120.7(6) . . ?
C2 C3 H3 119.6 . . ?
C4 C3 H3 119.6 . . ?
C5 C4 C3 122.8(6) . . ?
C5 C4 H4 118.6 . . ?
C3 C4 H4 118.6 . . ?
C6 C5 C4 115.9(6) . . ?
C6 C5 H5 122.1 . . ?
C4 C5 H5 122.1 . . ?
C5 C6 N4 131.6(5) . . ?
C5 C6 C1 122.7(6) . . ?
N4 C6 C1 105.7(5) . . ?
N4 C7 H7A 109.5 . . ?
N4 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N4 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 N4 113.8(4) . . ?
N1 C8 C9 121.2(5) . . ?
N4 C8 C9 125.0(5) . . ?
N2 C9 C8 106.8(4) . . ?
N2 C9 H9A 110.4 . . ?
C8 C9 H9A 110.4 . . ?
N2 C9 H9B 110.4 . . ?
C8 C9 H9B 110.4 . . ?
H9A C9 H9B 108.6 . . ?
N2 C10 C11 107.1(4) . . ?
N2 C10 H10A 110.3 . . ?
C11 C10 H10A 110.3 . . ?
N2 C10 H10B 110.3 . . ?
C11 C10 H10B 110.3 . . ?
H10A C10 H10B 108.5 . . ?
N3 C11 N5 112.6(4) . . ?
N3 C11 C10 120.7(4) . . ?
N5 C11 C10 126.7(5) . . ?
N5 C12 H12A 109.5 . . ?
N5 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
N5 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 123.0(6) . . ?
C18 C13 N5 106.1(5) . . ?
C14 C13 N5 130.9(6) . . ?
C15 C14 C13 115.5(6) . . ?
C15 C14 H14 122.2 . . ?
C13 C14 H14 122.2 . . ?
C14 C15 C16 121.2(6) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 H15 119.4 . . ?
C17 C16 C15 122.6(6) . . ?
C17 C16 H16 118.7 . . ?
C15 C16 H16 118.7 . . ?
C16 C17 C18 117.0(6) . . ?
C16 C17 H17 121.5 . . ?
C18 C17 H17 121.5 . . ?
C17 C18 N3 130.7(5) . . ?
C17 C18 C13 120.7(5) . . ?
N3 C18 C13 108.6(5) . . ?
N2 C19 C20 114.2(4) . . ?
N2 C19 H19A 108.7 . . ?
C20 C19 H19A 108.7 . . ?
N2 C19 H19B 108.7 . . ?
C20 C19 H19B 108.7 . . ?
H19A C19 H19B 107.6 . . ?
C23 C20 C21 119.3(5) . . ?
C23 C20 C19 125.0(5) . . ?
C21 C20 C19 115.6(5) . . ?
C22 C21 C20 120.3(6) . . ?
C22 C21 H21 119.8 . . ?
C20 C21 H21 119.8 . . ?
C21 C22 C21 120.5(7) . 2 ?
C21 C22 H22 119.8 . . ?
C21 C22 H22 119.8 2 . ?
C20 C23 C20 119.8(7) . 2 ?
C20 C23 C24 120.1(3) . . ?
C20 C23 C24 120.1(3) 2 . ?
O1 C24 O1 119.1(7) 2 . ?
O1 C24 C23 120.4(3) 2 . ?
O1 C24 C23 120.4(3) . . ?
O3 C25 N7 123.0(5) . . ?
O3 C25 N6 120.1(5) . . ?
N7 C25 N6 117.0(5) . . ?
O2 C26 N9 121.2(5) . . ?
O2 C26 N8 120.1(6) . . ?
N9 C26 N8 118.7(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
Ni1 O1 2.042(3) . ?
Ni1 N3 2.048(4) . ?
Ni1 N1 2.071(4) . ?
Ni1 O2 2.085(4) . ?
Ni1 O3 2.094(3) . ?
Ni1 N2 2.144(4) . ?
Cl1 O7 1.381(5) . ?
Cl1 O4 1.398(6) . ?
Cl1 O5 1.400(6) . ?
Cl1 O6 1.444(5) . ?
Cl2 O11 1.238(10) . ?
Cl2 O9 1.417(10) . ?
Cl2 O8 1.433(12) . ?
Cl2 O10 1.528(13) . ?
Cl2 O10 1.811(11) 7_556 ?
O1 C24 1.262(5) . ?
O2 C26 1.256(6) . ?
O3 C25 1.250(6) . ?
O9 O10 1.710(16) 7_556 ?
O10 O10 1.238(18) 7_556 ?
O10 O9 1.710(16) 7_556 ?
O10 Cl2 1.811(11) 7_556 ?
N1 C8 1.321(7) . ?
N1 C1 1.389(7) . ?
N2 C10 1.485(6) . ?
N2 C9 1.487(6) . ?
N2 C19 1.502(7) . ?
N3 C11 1.333(7) . ?
N3 C18 1.394(6) . ?
N4 C8 1.343(7) . ?
N4 C6 1.395(8) . ?
N4 C7 1.461(7) . ?
N5 C11 1.346(7) . ?
N5 C13 1.407(7) . ?
N5 C12 1.456(7) . ?
N6 C25 1.334(7) . ?
N6 H6A' 0.8600 . ?
N6 H6B' 0.8600 . ?
N7 C25 1.312(7) . ?
N7 H7A' 0.8600 . ?
N7 H7B' 0.8600 . ?
N8 C26 1.329(7) . ?
N8 H8A' 0.8600 . ?
N8 H8B' 0.8600 . ?
N9 C26 1.315(8) . ?
N9 H9A' 0.8600 . ?
N9 H9B' 0.8600 . ?
C1 C6 1.399(8) . ?
C1 C2 1.401(8) . ?
C2 C3 1.373(9) . ?
C2 H2 0.9300 . ?
C3 C4 1.398(10) . ?
C3 H3 0.9300 . ?
C4 C5 1.382(10) . ?
C4 H4 0.9300 . ?
C5 C6 1.374(8) . ?
C5 H5 0.9300 . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 C9 1.517(7) . ?
C9 H9A 0.9700 . ?
C9 H9B 0.9700 . ?
C10 C11 1.496(7) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 C18 1.395(8) . ?
C13 C14 1.395(8) . ?
C14 C15 1.390(10) . ?
C14 H14 0.9300 . ?
C15 C16 1.395(10) . ?
C15 H15 0.9300 . ?
C16 C17 1.376(8) . ?
C16 H16 0.9300 . ?
C17 C18 1.378(8) . ?
C17 H17 0.9300 . ?
C19 C20 1.516(8) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C20 C23 1.405(6) . ?
C20 C21 1.410(7) . ?
C21 C22 1.381(7) . ?
C21 H21 0.9300 . ?
C22 C21 1.381(7) 2 ?
C22 H22 0.9300 . ?
C23 C20 1.405(6) 2 ?
C23 C24 1.492(10) . ?
C24 O1 1.262(5) 2 ?
