#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/41/7004145.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_7004145
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         'C57 H62 Cl3 N16 Ni2 O14.50'
_chemical_formula_sum            'C57 H62 Cl3 N16 Ni2 O14.5'
_chemical_formula_weight         1427.00
_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                 119.740(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   21.9140(7)
_cell_length_b                   26.5340(11)
_cell_length_c                   13.9360(5)
_cell_measurement_reflns_used    20740
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      25.35
_cell_measurement_theta_min      2.037
_cell_volume                     7036.0(5)
_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  0.0896
_diffrn_reflns_av_sigmaI/netI    0.0872
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            24273
_diffrn_reflns_theta_full        25.38
_diffrn_reflns_theta_max         25.38
_diffrn_reflns_theta_min         2.14
_exptl_absorpt_coefficient_mu    0.719
_exptl_absorpt_correction_T_max  0.9467
_exptl_absorpt_correction_T_min  0.8227
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
?
;
_exptl_crystal_colour            'light blue'
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2956
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.872
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     419
_refine_ls_number_reflns         6434
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.1276
_refine_ls_R_factor_gt           0.0760
_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)+(0.1382P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1999
_refine_ls_wR_factor_ref         0.2356
_reflns_number_gt                3975
_reflns_number_total             6434
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b803094b.txt
_cod_data_source_block           6281
_cod_original_cell_volume        7036.0(4)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C57 H62 Cl3 N16 Ni2 O14.50'
_cod_database_code               7004145
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 0.14915(3) 0.11930(3) 0.77974(5) 0.0369(3) Uani 1 1 d . . .
C1 C 0.0000 0.2802(3) 0.7500 0.054(2) Uani 1 2 d S . .
H1 H 0.0000 0.3152 0.7500 0.065 Uiso 1 2 calc SR . .
C2 C 0.0088(3) 0.2542(2) 0.6725(5) 0.0484(14) Uani 1 1 d . . .
H2 H 0.0138 0.2719 0.6193 0.058 Uiso 1 1 calc R . .
C3 C 0.0105(3) 0.2018(2) 0.6725(4) 0.0380(12) Uani 1 1 d . . .
C4 C 0.0000 0.1755(3) 0.7500 0.0336(16) Uani 1 2 d S . .
C5 C 0.0000 0.1195(3) 0.7500 0.0374(17) Uani 1 2 d S . .
C6 C 0.0212(3) 0.1748(2) 0.5875(4) 0.0413(13) Uani 1 1 d . . .
H6A H -0.0069 0.1443 0.5659 0.050 Uiso 1 1 calc R . .
H6B H 0.0039 0.1961 0.5225 0.050 Uiso 1 1 calc R . .
C7 C 0.1385(3) 0.2065(2) 0.6381(4) 0.0466(14) Uani 1 1 d . . .
H7A H 0.1279 0.2327 0.6763 0.056 Uiso 1 1 calc R . .
H7B H 0.1284 0.2195 0.5666 0.056 Uiso 1 1 calc R . .
C8 C 0.2141(3) 0.1915(2) 0.7043(4) 0.0478(14) Uani 1 1 d . . .
C9 C 0.2673(4) 0.2622(3) 0.6499(6) 0.073(2) Uani 1 1 d . . .
H9A H 0.2193 0.2721 0.6024 0.110 Uiso 1 1 calc R . .
H9B H 0.2896 0.2566 0.6064 0.110 Uiso 1 1 calc R . .
H9C H 0.2917 0.2884 0.7028 0.110 Uiso 1 1 calc R . .
C10 C 0.3287(3) 0.1906(3) 0.7818(5) 0.0560(16) Uani 1 1 d . . .
C11 C 0.3999(4) 0.2002(3) 0.8207(6) 0.075(2) Uani 1 1 d . . .
H11 H 0.4145 0.2274 0.7951 0.090 Uiso 1 1 calc R . .
C12 C 0.4463(4) 0.1680(4) 0.8973(7) 0.089(3) Uani 1 1 d . . .
H12 H 0.4940 0.1728 0.9235 0.107 Uiso 1 1 calc R . .
C13 C 0.4254(4) 0.1280(4) 0.9382(7) 0.088(3) Uani 1 1 d . . .
H13 H 0.4594 0.1071 0.9916 0.106 Uiso 1 1 calc R . .
C14 C 0.3545(3) 0.1182(3) 0.9010(6) 0.0685(19) Uani 1 1 d . . .
H14 H 0.3404 0.0914 0.9288 0.082 Uiso 1 1 calc R . .
C15 C 0.3060(3) 0.1502(3) 0.8207(5) 0.0536(16) Uani 1 1 d . . .
C16 C 0.0959(3) 0.1280(2) 0.5364(4) 0.0422(13) Uani 1 1 d . . .
H16A H 0.0528 0.1328 0.4667 0.051 Uiso 1 1 calc R . .
H16B H 0.1350 0.1373 0.5260 0.051 Uiso 1 1 calc R . .
C17 C 0.1023(3) 0.0751(2) 0.5698(4) 0.0402(13) Uani 1 1 d . . .
C18 C 0.0448(3) 0.0357(2) 0.3798(4) 0.0493(15) Uani 1 1 d . . .
H18A H 0.0387 0.0700 0.3549 0.074 Uiso 1 1 calc R . .
H18B H -0.0003 0.0201 0.3521 0.074 Uiso 1 1 calc R . .
H18C H 0.0714 0.0177 0.3529 0.074 Uiso 1 1 calc R . .
C19 C 0.1007(3) -0.0083(2) 0.5644(4) 0.0386(13) Uani 1 1 d . . .
C20 C 0.0933(3) -0.0587(2) 0.5376(5) 0.0481(14) Uani 1 1 d . . .
H20 H 0.0715 -0.0692 0.4643 0.058 Uiso 1 1 calc R . .
C21 C 0.1189(3) -0.0929(2) 0.6221(5) 0.0535(15) Uani 1 1 d . . .
H21 H 0.1150 -0.1271 0.6060 0.064 Uiso 1 1 calc R . .
C22 C 0.1515(3) -0.0770(2) 0.7345(5) 0.0507(15) Uani 1 1 d . . .
H22 H 0.1679 -0.1009 0.7907 0.061 Uiso 1 1 calc R . .
C23 C 0.1587(3) -0.0272(2) 0.7600(4) 0.0394(13) Uani 1 1 d . . .
H23 H 0.1806 -0.0169 0.8334 0.047 Uiso 1 1 calc R . .
C24 C 0.1329(3) 0.0085(2) 0.6748(4) 0.0378(12) Uani 1 1 d . . .
C25 C 0.2333(4) 0.0558(3) 1.0002(6) 0.0664(19) Uani 1 1 d . . .
C26 C 0.2711(4) 0.0238(3) 1.1050(6) 0.088(2) Uani 1 1 d . . .
H26A H 0.2667 0.0395 1.1634 0.132 Uiso 1 1 calc R . .
H26B H 0.3200 0.0210 1.1266 0.132 Uiso 1 1 calc R . .
H26C H 0.2504 -0.0092 1.0909 0.132 Uiso 1 1 calc R . .
C27 C 0.1632(3) 0.2117(3) 0.9377(5) 0.0548(16) Uani 1 1 d . . .
C28 C 0.1696(4) 0.2528(3) 1.0111(6) 0.086(3) Uani 1 1 d . . .
H28A H 0.2097 0.2471 1.0828 0.129 Uiso 1 1 calc R . .
H28B H 0.1280 0.2544 1.0174 0.129 Uiso 1 1 calc R . .
H28C H 0.1754 0.2840 0.9816 0.129 Uiso 1 1 calc R . .
C29 C 0.3033(6) 0.1208(4) 0.5463(8) 0.099(3) Uani 1 1 d . . .
C30 C 0.3754(6) 0.1252(5) 0.5750(11) 0.147(5) Uani 1 1 d . . .
H30A H 0.3972 0.1518 0.6281 0.220 Uiso 1 1 calc R . .
H30B H 0.3783 0.1328 0.5100 0.220 Uiso 1 1 calc R . .
H30C H 0.3993 0.0940 0.6062 0.220 Uiso 1 1 calc R . .
N1 N 0.1337(2) 0.06061(17) 0.6753(3) 0.0392(10) Uani 1 1 d . . .
N2 N 0.0952(2) 0.16097(17) 0.6238(3) 0.0384(10) Uani 1 1 d . . .
N3 N 0.2330(2) 0.15142(19) 0.7692(4) 0.0465(12) Uani 1 1 d . . .
N4 N 0.0826(2) 0.03454(17) 0.5009(3) 0.0402(11) Uani 1 1 d . . .
N5 N 0.2692(3) 0.2160(2) 0.7075(4) 0.0535(13) Uani 1 1 d . . .
N6 N 0.2062(2) 0.07842(18) 0.9222(4) 0.0442(12) Uani 1 1 d . . .
N7 N 0.1575(2) 0.17993(19) 0.8802(4) 0.0456(11) Uani 1 1 d . . .
N8 N 0.2474(5) 0.1170(5) 0.5234(7) 0.146(4) Uani 1 1 d . . .
O1 O 0.05530(17) 0.09607(13) 0.7679(3) 0.0376(8) Uani 1 1 d . . .
Cl1 Cl 0.16167(13) 0.34840(9) 0.7548(3) 0.1087(9) Uani 1 1 d . . .
O2 O 0.1860(4) 0.3003(3) 0.8029(6) 0.142(3) Uani 1 1 d . . .
O3 O 0.1374(6) 0.3742(3) 0.8169(11) 0.190(5) Uani 1 1 d . . .
O4 O 0.2143(5) 0.3753(4) 0.7510(11) 0.221(6) Uani 1 1 d . . .
O5 O 0.1067(5) 0.3398(4) 0.6439(8) 0.209(6) Uani 1 1 d . . .
Cl2 Cl 0.0000 0.19884(9) 0.2500 0.0620(6) Uani 1 2 d S . .
O6 O -0.0420(3) 0.2290(2) 0.1574(4) 0.0895(16) Uani 1 1 d . . .
O7 O -0.0425(4) 0.1695(3) 0.2745(6) 0.154(3) Uani 1 1 d . . .
O8 O 0.0000 0.4647(19) 0.7500 0.31(2) Uiso 0.50 2 d SP . .
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'
Cl Cl 0.1484 0.1585 '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'
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
N1 Ni1 N6 95.30(17) . . ?
N1 Ni1 O1 84.81(15) . . ?
N6 Ni1 O1 91.39(16) . . ?
N1 Ni1 N7 176.11(17) . . ?
N6 Ni1 N7 87.12(18) . . ?
O1 Ni1 N7 92.08(16) . . ?
N1 Ni1 N3 95.81(17) . . ?
N6 Ni1 N3 98.50(19) . . ?
O1 Ni1 N3 169.99(17) . . ?
N7 Ni1 N3 86.83(18) . . ?
N1 Ni1 N2 81.99(16) . . ?
N6 Ni1 N2 174.93(17) . . ?
O1 Ni1 N2 92.62(14) . . ?
N7 Ni1 N2 95.83(17) . . ?
N3 Ni1 N2 77.60(17) . . ?
C2 C1 C2 119.7(8) . 2_556 ?
C2 C1 H1 120.1 . . ?
C2 C1 H1 120.1 2_556 . ?
C1 C2 C3 121.1(6) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 H2 119.5 . . ?
C2 C3 C4 119.0(5) . . ?
C2 C3 C6 119.4(5) . . ?
C4 C3 C6 121.5(5) . . ?
C3 C4 C3 120.1(7) 2_556 . ?
C3 C4 C5 120.0(3) 2_556 . ?
C3 C4 C5 120.0(3) . . ?
O1 C5 O1 121.4(7) . 2_556 ?
O1 C5 C4 119.3(3) . . ?
O1 C5 C4 119.3(3) 2_556 . ?
N2 C6 C3 115.0(4) . . ?
N2 C6 H6A 108.5 . . ?
C3 C6 H6A 108.5 . . ?
N2 C6 H6B 108.5 . . ?
C3 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
N2 C7 C8 107.7(5) . . ?
N2 C7 H7A 110.2 . . ?
C8 C7 H7A 110.2 . . ?
N2 C7 H7B 110.2 . . ?
C8 C7 H7B 110.2 . . ?
H7A C7 H7B 108.5 . . ?
N3 C8 N5 113.1(5) . . ?
N3 C8 C7 120.6(5) . . ?
N5 C8 C7 126.2(6) . . ?
N5 C9 H9A 109.5 . . ?
N5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N5 C10 C11 131.5(7) . . ?
N5 C10 C15 106.4(5) . . ?
C11 C10 C15 122.1(7) . . ?
C12 C11 C10 116.7(7) . . ?
C12 C11 H11 121.7 . . ?
C10 C11 H11 121.7 . . ?
C11 C12 C13 122.4(7) . . ?
C11 C12 H12 118.8 . . ?
C13 C12 H12 118.8 . . ?
C12 C13 C14 121.6(8) . . ?
C12 C13 H13 119.2 . . ?
C14 C13 H13 119.2 . . ?
C15 C14 C13 116.8(7) . . ?
C15 C14 H14 121.6 . . ?
C13 C14 H14 121.6 . . ?
C14 C15 N3 130.9(6) . . ?
C14 C15 C10 120.4(6) . . ?
N3 C15 C10 108.7(6) . . ?
C17 C16 N2 109.8(4) . . ?
C17 C16 H16A 109.7 . . ?
N2 C16 H16A 109.7 . . ?
C17 C16 H16B 109.7 . . ?
N2 C16 H16B 109.7 . . ?
H16A C16 H16B 108.2 . . ?
N1 C17 N4 111.1(5) . . ?
N1 C17 C16 122.8(5) . . ?
N4 C17 C16 125.9(4) . . ?
N4 C18 H18A 109.5 . . ?
N4 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N4 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N4 C19 C20 132.2(5) . . ?
N4 C19 C24 105.7(4) . . ?
C20 C19 C24 122.1(5) . . ?
C21 C20 C19 117.9(5) . . ?
C21 C20 H20 121.1 . . ?
C19 C20 H20 121.1 . . ?
C20 C21 C22 121.2(6) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C23 C22 C21 120.4(6) . . ?
C23 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
C22 C23 C24 119.4(5) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
N1 C24 C23 132.3(4) . . ?
N1 C24 C19 108.7(4) . . ?
C23 C24 C19 119.0(5) . . ?
N6 C25 C26 178.2(7) . . ?
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 . . ?
N7 C27 C28 179.3(7) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N8 C29 C30 179.3(14) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C17 N1 C24 106.4(4) . . ?
C17 N1 Ni1 112.3(4) . . ?
C24 N1 Ni1 139.8(3) . . ?
C6 N2 C7 111.1(4) . . ?
C6 N2 C16 108.4(4) . . ?
C7 N2 C16 108.7(4) . . ?
C6 N2 Ni1 115.0(3) . . ?
C7 N2 Ni1 106.5(3) . . ?
C16 N2 Ni1 107.0(3) . . ?
C8 N3 C15 105.1(5) . . ?
C8 N3 Ni1 112.8(4) . . ?
C15 N3 Ni1 141.1(4) . . ?
C17 N4 C19 108.0(4) . . ?
C17 N4 C18 126.6(5) . . ?
C19 N4 C18 125.3(4) . . ?
C8 N5 C10 106.7(5) . . ?
C8 N5 C9 127.3(6) . . ?
C10 N5 C9 125.9(5) . . ?
C25 N6 Ni1 175.4(5) . . ?
C27 N7 Ni1 177.6(5) . . ?
C5 O1 Ni1 132.9(4) . . ?
O4 Cl1 O3 110.6(5) . . ?
O4 Cl1 O2 111.0(7) . . ?
O3 Cl1 O2 108.5(6) . . ?
O4 Cl1 O5 108.3(7) . . ?
O3 Cl1 O5 111.8(8) . . ?
O2 Cl1 O5 106.5(5) . . ?
O7 Cl2 O7 111.3(9) . 2 ?
O7 Cl2 O6 108.0(4) . 2 ?
O7 Cl2 O6 109.5(4) 2 2 ?
O7 Cl2 O6 109.5(4) . . ?
O7 Cl2 O6 108.0(4) 2 . ?
O6 Cl2 O6 110.5(5) 2 . ?
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 N1 2.042(4) . ?
Ni1 N6 2.054(5) . ?
Ni1 O1 2.074(3) . ?
Ni1 N7 2.080(5) . ?
Ni1 N3 2.095(5) . ?
Ni1 N2 2.190(4) . ?
C1 C2 1.373(7) . ?
C1 C2 1.373(7) 2_556 ?
C1 H1 0.9300 . ?
C2 C3 1.392(8) . ?
C2 H2 0.9300 . ?
C3 C4 1.397(6) . ?
C3 C6 1.499(7) . ?
C4 C3 1.397(6) 2_556 ?
C4 C5 1.484(10) . ?
C5 O1 1.272(5) . ?
C5 O1 1.272(5) 2_556 ?
C6 N2 1.486(7) . ?
C6 H6A 0.9700 . ?
C6 H6B 0.9700 . ?
C7 N2 1.487(7) . ?
C7 C8 1.497(8) . ?
C7 H7A 0.9700 . ?
C7 H7B 0.9700 . ?
C8 N3 1.324(7) . ?
C8 N5 1.352(7) . ?
C9 N5 1.455(8) . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 N5 1.374(8) . ?
C10 C11 1.397(9) . ?
C10 C15 1.399(9) . ?
C11 C12 1.352(11) . ?
C11 H11 0.9300 . ?
C12 C13 1.385(12) . ?
C12 H12 0.9300 . ?
C13 C14 1.398(10) . ?
C13 H13 0.9300 . ?
C14 C15 1.386(9) . ?
C14 H14 0.9300 . ?
C15 N3 1.392(7) . ?
C16 C17 1.464(8) . ?
C16 N2 1.505(7) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C17 N1 1.334(6) . ?
C17 N4 1.362(7) . ?
C18 N4 1.466(6) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 N4 1.373(7) . ?
C19 C20 1.377(8) . ?
C19 C24 1.409(7) . ?
C20 C21 1.368(8) . ?
C20 H20 0.9300 . ?
C21 C22 1.425(8) . ?
C21 H21 0.9300 . ?
C22 C23 1.357(8) . ?
C22 H22 0.9300 . ?
C23 C24 1.400(7) . ?
C23 H23 0.9300 . ?
C24 N1 1.383(7) . ?
C25 N6 1.119(8) . ?
C25 C26 1.530(11) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 N7 1.127(7) . ?
C27 C28 1.453(9) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 N8 1.107(12) . ?
C29 C30 1.430(14) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
Cl1 O4 1.380(8) . ?
Cl1 O3 1.400(9) . ?
Cl1 O2 1.416(7) . ?
Cl1 O5 1.430(9) . ?
Cl2 O7 1.380(6) . ?
Cl2 O7 1.380(6) 2 ?
Cl2 O6 1.406(5) 2 ?
Cl2 O6 1.406(5) . ?
