#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:55:33 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179135 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/97/4309745.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_4309745
loop_
_publ_author_name
'Hongshan He'
'David T. Puerta'
'Seth M. Cohen'
'Kenton R. Rodgers'
_publ_section_title
;
Structural and Spectroscopic Study of Reactions between Chelating
Zinc-Binding Groups and Mimics of the Matrix Metalloproteinase and
Disintegrin Metalloprotease Catalytic Sites: The Coordination Chemistry
of Metalloprotease Inhibition
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7431
_journal_page_last               7442
_journal_paper_doi               10.1021/ic050723p
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C44 H40 B N9 Zn'
_chemical_formula_weight         771.03
_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                102.369(2)
_cell_angle_beta                 96.125(2)
_cell_angle_gamma                115.455(2)
_cell_formula_units_Z            2
_cell_length_a                   12.8473(15)
_cell_length_b                   13.3709(16)
_cell_length_c                   13.3952(16)
_cell_measurement_temperature    100(2)
_cell_volume                     1977.2(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_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  0.0196
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12579
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.60
_exptl_absorpt_coefficient_mu    0.665
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             804
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.074
_refine_diff_density_min         -0.620
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     491
_refine_ls_number_reflns         8731
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.043
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0741P)²+1.3225P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1328
_reflns_number_gt                7595
_reflns_number_total             8731
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050723psi20050815_034514_1.cif
_cod_data_source_block           compd1
_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_database_code               4309745
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
B1 B 0.7418(2) 0.9012(2) 0.56731(19) 0.0204(5) Uani 1 1 d . . .
C1 C 1.0144(2) 0.9949(2) 0.6541(2) 0.0319(5) Uani 1 1 d . . .
H1A H 0.9991 0.9480 0.5819 0.048 Uiso 1 1 calc R . .
H1B H 1.0920 1.0116 0.6928 0.048 Uiso 1 1 calc R . .
H1C H 1.0136 1.0677 0.6533 0.048 Uiso 1 1 calc R . .
C2 C 0.9211(2) 0.93028(19) 0.70613(18) 0.0230(4) Uani 1 1 d . . .
C3 C 0.93210(19) 0.89585(19) 0.79499(18) 0.0229(4) Uani 1 1 d . . .
H3 H 1.0033 0.9104 0.8388 0.028 Uiso 1 1 calc R . .
C4 C 0.81690(19) 0.83507(18) 0.80728(17) 0.0206(4) Uani 1 1 d . . .
C5 C 0.7807(2) 0.77739(19) 0.88850(18) 0.0214(4) Uani 1 1 d . . .
C6 C 0.6734(2) 0.6773(2) 0.86801(19) 0.0248(5) Uani 1 1 d . . .
H6 H 0.6207 0.6474 0.8012 0.030 Uiso 1 1 calc R . .
C7 C 0.6427(2) 0.6210(2) 0.9443(2) 0.0291(5) Uani 1 1 d . . .
H7 H 0.5687 0.5536 0.9297 0.035 Uiso 1 1 calc R . .
C8 C 0.7192(2) 0.6624(2) 1.0414(2) 0.0307(5) Uani 1 1 d . . .
H8 H 0.6987 0.6228 1.0929 0.037 Uiso 1 1 calc R . .
C9 C 0.8261(2) 0.7623(2) 1.0629(2) 0.0308(5) Uani 1 1 d . . .
H9 H 0.8785 0.7916 1.1297 0.037 Uiso 1 1 calc R . .
C10 C 0.8566(2) 0.8193(2) 0.98761(19) 0.0269(5) Uani 1 1 d . . .
H10 H 0.9299 0.8877 1.0032 0.032 Uiso 1 1 calc R . .
C11 C 0.7307(2) 0.7417(2) 0.35157(19) 0.0281(5) Uani 1 1 d . . .
H11A H 0.7468 0.8129 0.3325 0.042 Uiso 1 1 calc R . .
H11B H 0.7079 0.6779 0.2879 0.042 Uiso 1 1 calc R . .
H11C H 0.8020 0.7527 0.3972 0.042 Uiso 1 1 calc R . .
C12 C 0.6326(2) 0.71365(19) 0.40799(17) 0.0215(4) Uani 1 1 d . . .
C13 C 0.5214(2) 0.61992(19) 0.37905(17) 0.0223(4) Uani 1 1 d . . .
H13 H 0.4884 0.5585 0.3155 0.027 Uiso 1 1 calc R . .
C14 C 0.46731(19) 0.63362(18) 0.46204(17) 0.0206(4) Uani 1 1 d . . .
C15 C 0.34643(19) 0.56006(19) 0.47058(17) 0.0212(4) Uani 1 1 d . . .
C16 C 0.2974(2) 0.43963(19) 0.43511(19) 0.0249(5) Uani 1 1 d . . .
H16 H 0.3417 0.4049 0.4046 0.030 Uiso 1 1 calc R . .
C17 C 0.1841(2) 0.3710(2) 0.4445(2) 0.0319(5) Uani 1 1 d . . .
H17 H 0.1506 0.2892 0.4199 0.038 Uiso 1 1 calc R . .
C18 C 0.1195(2) 0.4210(2) 0.4897(2) 0.0337(6) Uani 1 1 d . . .
H18 H 0.0427 0.3734 0.4976 0.040 Uiso 1 1 calc R . .
C19 C 0.1665(2) 0.5398(2) 0.5232(2) 0.0309(5) Uani 1 1 d . . .
H19 H 0.1217 0.5740 0.5535 0.037 Uiso 1 1 calc R . .
C20 C 0.2793(2) 0.6092(2) 0.51274(19) 0.0250(5) Uani 1 1 d . . .
H20 H 0.3109 0.6910 0.5346 0.030 Uiso 1 1 calc R . .
C21 C 0.8023(2) 1.1378(2) 0.5188(2) 0.0334(6) Uani 1 1 d . . .
H21A H 0.8787 1.1534 0.5593 0.050 Uiso 1 1 calc R . .
H21B H 0.8053 1.2107 0.5128 0.050 Uiso 1 1 calc R . .
H21C H 0.7857 1.0860 0.4486 0.050 Uiso 1 1 calc R . .
C22 C 0.7073(2) 1.0820(2) 0.57305(19) 0.0257(5) Uani 1 1 d . . .
C23 C 0.6293(2) 1.1173(2) 0.6104(2) 0.0297(5) Uani 1 1 d . . .
H23 H 0.6223 1.1839 0.6047 0.036 Uiso 1 1 calc R . .
C24 C 0.5625(2) 1.03581(19) 0.65811(18) 0.0236(5) Uani 1 1 d . . .
C25 C 0.4677(2) 1.0327(2) 0.71174(18) 0.0258(5) Uani 1 1 d . . .
C26 C 0.4631(3) 1.1354(2) 0.7551(2) 0.0347(6) Uani 1 1 d . . .
H26 H 0.5186 1.2060 0.7462 0.042 Uiso 1 1 calc R . .
C27 C 0.3785(3) 1.1349(3) 0.8109(2) 0.0427(7) Uani 1 1 d . . .
H27 H 0.3773 1.2053 0.8410 0.051 Uiso 1 1 calc R . .
C28 C 0.2959(3) 1.0330(3) 0.8231(2) 0.0393(7) Uani 1 1 d . . .
H28 H 0.2383 1.0334 0.8619 0.047 Uiso 1 1 calc R . .
C29 C 0.2970(2) 0.9304(3) 0.7789(2) 0.0356(6) Uani 1 1 d . . .
H29 H 0.2393 0.8598 0.7862 0.043 Uiso 1 1 calc R . .
C30 C 0.3825(2) 0.9304(2) 0.72361(19) 0.0292(5) Uani 1 1 d . . .
H30 H 0.3829 0.8595 0.6935 0.035 Uiso 1 1 calc R . .
C31 C 0.3801(2) 0.57881(19) 0.73098(18) 0.0230(4) Uani 1 1 d . . .
H31 H 0.3661 0.5282 0.6637 0.028 Uiso 1 1 calc R . .
C32 C 0.3743(2) 0.6394(2) 0.89054(19) 0.0262(5) Uani 1 1 d . . .
C33 C 0.3439(3) 0.6373(2) 0.9945(2) 0.0383(6) Uani 1 1 d . . .
H33A H 0.2591 0.5864 0.9843 0.058 Uiso 1 1 calc R . .
H33B H 0.3634 0.7158 1.0352 0.058 Uiso 1 1 calc R . .
H33C H 0.3891 0.6084 1.0325 0.058 Uiso 1 1 calc R . .
C34 C 0.4442(2) 0.7336(2) 0.85885(18) 0.0224(4) Uani 1 1 d . . .
C35 C 0.5183(2) 0.8530(2) 0.91348(18) 0.0231(4) Uani 1 1 d . . .
H35 H 0.5148 0.8837 0.9832 0.028 Uiso 1 1 calc R . .
C36 C 0.6624(2) 1.04086(19) 0.92272(18) 0.0239(5) Uani 1 1 d . . .
H36A H 0.6493 1.0562 0.9947 0.029 Uiso 1 1 calc R . .
H36B H 0.6373 1.0866 0.8862 0.029 Uiso 1 1 calc R . .
C37 C 0.7927(2) 1.0804(2) 0.9288(2) 0.0344(6) Uani 1 1 d . . .
H37A H 0.8071 1.0685 0.8571 0.041 Uiso 1 1 calc R . .
H37B H 0.8181 1.0337 0.9636 0.041 Uiso 1 1 calc R . .
C38 C 0.8648(3) 1.2080(3) 0.9902(3) 0.0525(9) Uani 1 1 d . . .
H38A H 0.8451 1.2547 0.9521 0.079 Uiso 1 1 calc R . .
H38B H 0.9493 1.2307 0.9985 0.079 Uiso 1 1 calc R . .
H38C H 0.8463 1.2205 1.0595 0.079 Uiso 1 1 calc R . .
C39 C 1.0328(4) 0.4352(4) 0.7705(4) 0.0804(13) Uiso 1 1 d . . .
C40 C 1.0475(6) 0.5408(6) 0.7709(6) 0.0758(17) Uiso 0.70 1 d P . .
C41 C 0.8571(7) 0.4932(7) 0.7856(6) 0.126(2) Uiso 1 1 d . . .
C42 C 0.9243(6) 0.3506(6) 0.7761(6) 0.0808(18) Uiso 0.70 1 d P . .
C43 C 0.8323(7) 0.3813(7) 0.7883(6) 0.089(2) Uiso 0.70 1 d P . .
C44 C 0.9518(7) 0.5671(7) 0.7769(6) 0.093(2) Uiso 0.70 1 d P . .
C48 C 1.0366(12) 0.4539(12) 0.8906(11) 0.063(3) Uiso 0.30 1 d P . .
C49 C 0.9589(10) 0.4869(10) 0.9328(9) 0.051(3) Uiso 0.30 1 d P . .
C50 C 0.8872(10) 0.5173(10) 0.8750(9) 0.049(2) Uiso 0.30 1 d P . .
C51 C 0.9692(17) 0.4714(17) 0.7319(15) 0.091(5) Uiso 0.30 1 d P . .
H39 H 0.808(2) 0.9387(19) 0.5234(18) 0.011(5) Uiso 1 1 d . . .
N1 N 0.59793(16) 0.95438(16) 0.65028(14) 0.0210(4) Uani 1 1 d . . .
N2 N 0.73952(16) 0.83361(15) 0.73023(14) 0.0190(4) Uani 1 1 d . . .
N3 N 0.80481(16) 0.89213(15) 0.66820(14) 0.0193(4) Uani 1 1 d . . .
N4 N 0.54104(16) 0.73013(16) 0.53882(15) 0.0204(4) Uani 1 1 d . . .
N5 N 0.64243(16) 0.77992(15) 0.50377(14) 0.0195(4) Uani 1 1 d . . .
N6 N 0.44718(16) 0.69425(16) 0.75536(15) 0.0214(4) Uani 1 1 d . . .
N7 N 0.68646(16) 0.98256(16) 0.59723(14) 0.0211(4) Uani 1 1 d . . .
N8 N 0.33466(18) 0.54096(17) 0.80924(17) 0.0273(4) Uani 1 1 d . . .
N9 N 0.58946(16) 0.91830(16) 0.86781(15) 0.0214(4) Uani 1 1 d . . .
Zn1 Zn 0.56927(2) 0.81451(2) 0.707387(19) 0.01931(9) 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'
B B 0.0013 0.0007 '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'
Zn Zn 0.2839 1.4301 '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
N5 B1 N7 108.76(18) . . ?
N5 B1 N3 109.11(18) . . ?
N7 B1 N3 109.89(18) . . ?
N3 C2 C3 107.8(2) . . ?
N3 C2 C1 122.8(2) . . ?
C3 C2 C1 129.4(2) . . ?
C2 C3 C4 105.8(2) . . ?
N2 C4 C3 109.7(2) . . ?
N2 C4 C5 123.2(2) . . ?
C3 C4 C5 127.1(2) . . ?
C6 C5 C10 118.4(2) . . ?
C6 C5 C4 121.3(2) . . ?
C10 C5 C4 120.3(2) . . ?
C7 C6 C5 120.6(2) . . ?
C8 C7 C6 120.4(2) . . ?
C7 C8 C9 119.5(2) . . ?
C10 C9 C8 120.3(2) . . ?
C9 C10 C5 120.8(2) . . ?
N5 C12 C13 107.4(2) . . ?
N5 C12 C11 123.1(2) . . ?
C13 C12 C11 129.4(2) . . ?
C12 C13 C14 105.87(19) . . ?
N4 C14 C13 110.35(19) . . ?
N4 C14 C15 121.1(2) . . ?
C13 C14 C15 128.6(2) . . ?
C20 C15 C16 119.2(2) . . ?
C20 C15 C14 120.5(2) . . ?
C16 C15 C14 120.2(2) . . ?
C17 C16 C15 119.9(2) . . ?
C18 C17 C16 120.4(2) . . ?
C19 C18 C17 120.1(2) . . ?
C18 C19 C20 119.9(2) . . ?
C19 C20 C15 120.5(2) . . ?
N7 C22 C23 107.4(2) . . ?
N7 C22 C21 122.8(2) . . ?
C23 C22 C21 129.8(2) . . ?
C22 C23 C24 106.2(2) . . ?
N1 C24 C23 109.6(2) . . ?
N1 C24 C25 121.5(2) . . ?
C23 C24 C25 128.9(2) . . ?
C30 C25 C26 118.1(2) . . ?
C30 C25 C24 122.0(2) . . ?
C26 C25 C24 119.9(2) . . ?
C27 C26 C25 120.5(3) . . ?
C28 C27 C26 120.6(3) . . ?
C27 C28 C29 119.8(3) . . ?
C28 C29 C30 119.9(3) . . ?
C29 C30 C25 121.0(2) . . ?
N8 C31 N6 114.7(2) . . ?
N8 C32 C34 109.0(2) . . ?
N8 C32 C33 122.4(2) . . ?
C34 C32 C33 128.6(2) . . ?
C32 C34 N6 108.3(2) . . ?
C32 C34 C35 133.0(2) . . ?
N6 C34 C35 118.3(2) . . ?
N9 C35 C34 119.4(2) . . ?
N9 C36 C37 112.80(19) . . ?
C36 C37 C38 110.5(2) . . ?
C51 C39 C40 46.0(9) . . ?
C51 C39 C42 81.9(10) . . ?
C40 C39 C42 120.5(6) . . ?
C51 C39 C48 110.3(11) . . ?
C40 C39 C48 95.4(7) . . ?
C42 C39 C48 74.9(6) . . ?
C39 C40 C44 120.1(7) . . ?
C50 C41 C44 93.3(9) . . ?
C50 C41 C43 84.6(8) . . ?
C44 C41 C43 125.8(8) . . ?
C50 C41 C51 106.5(10) . . ?
C44 C41 C51 52.1(8) . . ?
C43 C41 C51 76.6(8) . . ?
C39 C42 C43 118.2(6) . . ?
C41 C43 C42 116.1(7) . . ?
C41 C44 C40 119.1(8) . . ?
C49 C48 C39 119.2(11) . . ?
C48 C49 C50 121.8(12) . . ?
C48 C49 C49 89.6(11) . 2_767 ?
C50 C49 C49 144.5(13) . 2_767 ?
C41 C50 C49 128.7(12) . . ?
C39 C51 C41 125.8(14) . . ?
C24 N1 N7 106.91(18) . . ?
C24 N1 Zn1 138.47(16) . . ?
N7 N1 Zn1 114.22(13) . . ?
C4 N2 N3 106.54(17) . . ?
C4 N2 Zn1 136.99(15) . . ?
N3 N2 Zn1 113.16(13) . . ?
C2 N3 N2 110.17(18) . . ?
C2 N3 B1 129.69(19) . . ?
N2 N3 B1 120.06(17) . . ?
C14 N4 N5 105.94(17) . . ?
C14 N4 Zn1 141.64(15) . . ?
N5 N4 Zn1 110.81(13) . . ?
C12 N5 N4 110.38(17) . . ?
C12 N5 B1 129.32(19) . . ?
N4 N5 B1 119.99(17) . . ?
C31 N6 C34 103.71(19) . . ?
C31 N6 Zn1 141.45(16) . . ?
C34 N6 Zn1 112.94(14) . . ?
C22 N7 N1 109.94(19) . . ?
C22 N7 B1 129.4(2) . . ?
N1 N7 B1 120.51(18) . . ?
C31 N8 C32 104.29(19) . . ?
C35 N9 C36 119.22(19) . . ?
C35 N9 Zn1 108.98(15) . . ?
C36 N9 Zn1 131.75(15) . . ?
N6 Zn1 N2 118.92(7) . . ?
N6 Zn1 N1 141.74(8) . . ?
N2 Zn1 N1 98.90(7) . . ?
N6 Zn1 N4 103.89(7) . . ?
N2 Zn1 N4 89.19(7) . . ?
N1 Zn1 N4 80.80(7) . . ?
N6 Zn1 N9 80.21(7) . . ?
N2 Zn1 N9 95.91(7) . . ?
N1 Zn1 N9 90.97(7) . . ?
N4 Zn1 N9 170.92(7) . . ?
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
B1 N5 1.543(3) . ?
B1 N7 1.546(3) . ?
B1 N3 1.554(3) . ?
C1 C2 1.489(3) . ?
C2 N3 1.350(3) . ?
C2 C3 1.380(3) . ?
C3 C4 1.398(3) . ?
C4 N2 1.345(3) . ?
C4 C5 1.467(3) . ?
C5 C6 1.394(3) . ?
C5 C10 1.401(3) . ?
C6 C7 1.388(3) . ?
C7 C8 1.384(4) . ?
C8 C9 1.388(4) . ?
C9 C10 1.381(3) . ?
C11 C12 1.490(3) . ?
C12 N5 1.352(3) . ?
C12 C13 1.377(3) . ?
C13 C14 1.393(3) . ?
C14 N4 1.339(3) . ?
C14 C15 1.472(3) . ?
C15 C20 1.388(3) . ?
C15 C16 1.397(3) . ?
C16 C17 1.384(3) . ?
C17 C18 1.382(4) . ?
C18 C19 1.379(4) . ?
C19 C20 1.387(3) . ?
C21 C22 1.488(3) . ?
C22 N7 1.356(3) . ?
C22 C23 1.376(3) . ?
C23 C24 1.394(3) . ?
C24 N1 1.338(3) . ?
C24 C25 1.469(3) . ?
C25 C30 1.392(4) . ?
C25 C26 1.401(3) . ?
C26 C27 1.381(4) . ?
C27 C28 1.378(5) . ?
C28 C29 1.380(4) . ?
C29 C30 1.389(4) . ?
C31 N8 1.342(3) . ?
C31 N6 1.346(3) . ?
C32 N8 1.367(3) . ?
C32 C34 1.383(3) . ?
C32 C33 1.489(3) . ?
C34 N6 1.385(3) . ?
C34 C35 1.426(3) . ?
C35 N9 1.279(3) . ?
C36 N9 1.456(3) . ?
C36 C37 1.510(3) . ?
C37 C38 1.524(4) . ?
C39 C51 1.236(19) . ?
C39 C40 1.340(8) . ?
C39 C42 1.389(8) . ?
C39 C48 1.565(14) . ?
C40 C44 1.422(10) . ?
C41 C50 1.147(13) . ?
C41 C44 1.232(10) . ?
C41 C43 1.398(10) . ?
C41 C51 1.78(2) . ?
C42 C43 1.423(10) . ?
C48 C49 1.380(18) . ?
C49 C50 1.384(16) . ?
C49 C49 1.87(2) 2_767 ?
N1 N7 1.364(3) . ?
N1 Zn1 2.0735(19) . ?
N2 N3 1.367(2) . ?
N2 Zn1 2.0703(18) . ?
N4 N5 1.371(3) . ?
N4 Zn1 2.2102(19) . ?
N6 Zn1 1.9871(19) . ?
N9 Zn1 2.2147(19) . ?
