#------------------------------------------------------------------------------
#$Date: 2021-04-16 11:46:56 +0300 (Fri, 16 Apr 2021) $
#$Revision: 264242 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/10/4311004.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_4311004
loop_
_publ_author_name
'Faith E. Jacobsen'
'Seth M. Cohen'
_publ_section_title
;
 Using Model Complexes To Augment and Advance Metalloproteinase Inhibitor
 Design
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3038
_journal_page_last               3047
_journal_paper_doi               10.1021/ic035388o
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C40 H36 B N6 O2 S Zn'
_chemical_formula_weight         740.99
_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                102.317(2)
_cell_angle_beta                 94.080(2)
_cell_angle_gamma                93.098(2)
_cell_formula_units_Z            2
_cell_length_a                   10.2483(10)
_cell_length_b                   10.4116(10)
_cell_length_c                   17.3045(17)
_cell_measurement_reflns_used    5029
_cell_measurement_temperature    218(2)
_cell_measurement_theta_max      27.35
_cell_measurement_theta_min      2.42
_cell_volume                     1794.8(3)
_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      218(2)
_diffrn_measured_fraction_theta_full 0.968
_diffrn_measured_fraction_theta_max 0.968
_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  0.0220
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13000
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.787
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             770
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.728
_refine_diff_density_min         -0.345
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     471
_refine_ls_number_reflns         8023
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0523
_refine_ls_R_factor_gt           0.0437
_refine_ls_shift/su_max          0.013
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0632P)²+0.3528P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1087
_refine_ls_wR_factor_ref         0.1137
_reflns_number_gt                6839
_reflns_number_total             8023
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic035388osi20031202_080157_5.cif
_cod_data_source_block
'[Zn(hydrotris(5,3-Methylphenylpyrazolyl)borate)(thiosalicylic_acid)]'
_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 

2021-04-13
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C80 H72 B2 N12 O4 S2 Zn2'
_cod_original_formula_weight         1481.98
_cod_original_formula_units_Z            1
_cod_database_code               4311004
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 0.9511(2) 0.7537(2) 0.63439(15) 0.0350(5) Uani 1 1 d . . .
C1 C 0.9603(3) 0.7007(3) 0.44920(15) 0.0513(6) Uani 1 1 d . . .
H1A H 0.9294 0.7885 0.4554 0.077 Uiso 1 1 calc R . .
H1B H 0.9559 0.6592 0.3932 0.077 Uiso 1 1 calc R . .
H1C H 1.0503 0.7067 0.4719 0.077 Uiso 1 1 calc R . .
C2 C 0.8767(2) 0.6210(2) 0.49050(12) 0.0365(5) Uani 1 1 d . . .
C3 C 0.7890(2) 0.5162(2) 0.45930(12) 0.0393(5) Uani 1 1 d . . .
H3 H 0.7669 0.4791 0.4052 0.047 Uiso 1 1 calc R . .
C4 C 0.7390(2) 0.4750(2) 0.52294(12) 0.0331(4) Uani 1 1 d . . .
C5 C 0.6424(2) 0.3658(2) 0.52151(12) 0.0349(5) Uani 1 1 d . . .
C6 C 0.5384(2) 0.3385(2) 0.46340(14) 0.0428(5) Uani 1 1 d . . .
H6 H 0.5305 0.3900 0.4250 0.051 Uiso 1 1 calc R . .
C7 C 0.4471(3) 0.2366(3) 0.46182(16) 0.0527(7) Uani 1 1 d . . .
H7 H 0.3769 0.2187 0.4222 0.063 Uiso 1 1 calc R . .
C8 C 0.4565(3) 0.1604(2) 0.51712(18) 0.0557(7) Uani 1 1 d . . .
H8 H 0.3925 0.0918 0.5161 0.067 Uiso 1 1 calc R . .
C9 C 0.5606(3) 0.1852(2) 0.57409(16) 0.0505(6) Uani 1 1 d . . .
H9 H 0.5686 0.1324 0.6117 0.061 Uiso 1 1 calc R . .
C10 C 0.6531(2) 0.2869(2) 0.57630(13) 0.0399(5) Uani 1 1 d . . .
H10 H 0.7241 0.3029 0.6154 0.048 Uiso 1 1 calc R . .
C11 C 0.8951(3) 1.0524(2) 0.64531(17) 0.0521(6) Uani 1 1 d . . .
H11A H 0.9886 1.0565 0.6599 0.078 Uiso 1 1 calc R . .
H11B H 0.8640 1.1400 0.6594 0.078 Uiso 1 1 calc R . .
H11C H 0.8780 1.0184 0.5886 0.078 Uiso 1 1 calc R . .
C12 C 0.8254(2) 0.9638(2) 0.68846(13) 0.0369(5) Uani 1 1 d . . .
C13 C 0.7309(2) 0.9914(2) 0.74072(13) 0.0376(5) Uani 1 1 d . . .
H13 H 0.6945 1.0728 0.7571 0.045 Uiso 1 1 calc R . .
C14 C 0.6998(2) 0.8755(2) 0.76451(12) 0.0323(4) Uani 1 1 d . . .
C15 C 0.6098(2) 0.8531(2) 0.82312(12) 0.0331(4) Uani 1 1 d . . .
C16 C 0.5101(2) 0.9365(2) 0.84024(13) 0.0398(5) Uani 1 1 d . . .
H16 H 0.4992 1.0045 0.8128 0.048 Uiso 1 1 calc R . .
C17 C 0.4269(2) 0.9211(2) 0.89694(15) 0.0473(6) Uani 1 1 d . . .
H17 H 0.3606 0.9794 0.9086 0.057 Uiso 1 1 calc R . .
C18 C 0.4400(3) 0.8210(2) 0.93668(14) 0.0464(6) Uani 1 1 d . . .
H18 H 0.3818 0.8097 0.9747 0.056 Uiso 1 1 calc R . .
C19 C 0.5385(3) 0.7375(2) 0.92050(13) 0.0443(5) Uani 1 1 d . . .
H19 H 0.5478 0.6686 0.9474 0.053 Uiso 1 1 calc R . .
C20 C 0.6239(2) 0.7546(2) 0.86475(12) 0.0384(5) Uani 1 1 d . . .
H20 H 0.6925 0.6986 0.8550 0.046 Uiso 1 1 calc R . .
C21 C 1.2508(2) 0.8134(3) 0.68331(15) 0.0487(6) Uani 1 1 d . . .
H21A H 1.2397 0.7910 0.6258 0.073 Uiso 1 1 calc R . .
H21B H 1.3416 0.8062 0.7009 0.073 Uiso 1 1 calc R . .
H21C H 1.2273 0.9029 0.7023 0.073 Uiso 1 1 calc R . .
C22 C 1.1649(2) 0.7213(2) 0.71541(13) 0.0374(5) Uani 1 1 d . . .
C23 C 1.1966(2) 0.6481(2) 0.77017(13) 0.0409(5) Uani 1 1 d . . .
H23 H 1.2798 0.6457 0.7963 0.049 Uiso 1 1 calc R . .
C24 C 1.0815(2) 0.5780(2) 0.77943(12) 0.0360(5) Uani 1 1 d . . .
C25 C 1.0642(2) 0.4869(2) 0.83188(13) 0.0382(5) Uani 1 1 d . . .
C26 C 1.1439(3) 0.5046(3) 0.90200(15) 0.0516(6) Uani 1 1 d . . .
H26 H 1.2064 0.5769 0.9162 0.062 Uiso 1 1 calc R . .
C27 C 1.1324(3) 0.4174(3) 0.95090(16) 0.0614(8) Uani 1 1 d . . .
H27 H 1.1874 0.4305 0.9982 0.074 Uiso 1 1 calc R . .
C28 C 1.0420(3) 0.3118(3) 0.93167(17) 0.0580(7) Uani 1 1 d . . .
H28 H 1.0345 0.2527 0.9656 0.070 Uiso 1 1 calc R . .
C29 C 0.9623(3) 0.2926(3) 0.86261(17) 0.0532(6) Uani 1 1 d . . .
H29 H 0.8998 0.2203 0.8491 0.064 Uiso 1 1 calc R . .
C30 C 0.9736(2) 0.3791(2) 0.81275(15) 0.0447(5) Uani 1 1 d . . .
H30 H 0.9191 0.3646 0.7652 0.054 Uiso 1 1 calc R . .
C31 C 0.5722(2) 0.4654(2) 0.73873(12) 0.0359(5) Uani 1 1 d . . .
C32 C 0.4743(2) 0.3745(2) 0.76407(13) 0.0351(5) Uani 1 1 d . . .
C33 C 0.4887(2) 0.3258(2) 0.83313(13) 0.0372(5) Uani 1 1 d . . .
C34 C 0.3882(2) 0.2450(2) 0.85014(15) 0.0450(6) Uani 1 1 d . . .
H34 H 0.3957 0.2155 0.8979 0.054 Uiso 1 1 calc R . .
C35 C 0.2786(3) 0.2070(3) 0.79928(18) 0.0527(6) Uani 1 1 d . . .
H35 H 0.2124 0.1503 0.8114 0.063 Uiso 1 1 calc R . .
C36 C 0.2652(3) 0.2516(3) 0.73062(17) 0.0555(7) Uani 1 1 d . . .
H36 H 0.1903 0.2247 0.6950 0.067 Uiso 1 1 calc R . .
C37 C 0.3616(2) 0.3358(2) 0.71386(15) 0.0457(5) Uani 1 1 d . . .
H37 H 0.3506 0.3678 0.6671 0.055 Uiso 1 1 calc R . .
C38 C 0.9196(3) 0.0709(3) 1.05037(17) 0.0599(7) Uani 1 1 d . . .
H38 H 0.8645 0.1196 1.0849 0.072 Uiso 1 1 calc R . .
C39 C 0.8728(3) 0.0097(3) 0.97467(18) 0.0656(8) Uani 1 1 d . . .
H39 H 0.7850 0.0161 0.9571 0.079 Uiso 1 1 calc R . .
C40 C 0.9532(3) -0.0604(3) 0.92474(17) 0.0598(7) Uani 1 1 d . . .
H40 H 0.9206 -0.1018 0.8727 0.072 Uiso 1 1 calc R . .
H1 H 0.697(3) 0.404(3) 0.8652(17) 0.069(9) Uiso 1 1 d . . .
H2 H 1.009(2) 0.820(2) 0.6055(12) 0.032(6) Uiso 1 1 d . . .
N1 N 0.87856(17) 0.64295(17) 0.57010(10) 0.0326(4) Uani 1 1 d . . .
N2 N 0.79394(17) 0.55204(16) 0.59043(10) 0.0322(4) Uani 1 1 d . . .
N3 N 0.84976(17) 0.83658(16) 0.68151(10) 0.0325(4) Uani 1 1 d . . .
N4 N 0.77146(17) 0.78091(16) 0.72799(9) 0.0311(4) Uani 1 1 d . . .
N5 N 1.03659(17) 0.69485(17) 0.69248(10) 0.0340(4) Uani 1 1 d . . .
N6 N 0.98385(17) 0.60652(17) 0.73173(10) 0.0340(4) Uani 1 1 d . . .
O1 O 0.53675(17) 0.53958(16) 0.69626(10) 0.0464(4) Uani 1 1 d . . .
O2 O 0.69448(15) 0.46114(15) 0.76084(9) 0.0373(3) Uani 1 1 d . . .
S1 S 0.62334(8) 0.36135(9) 0.90452(4) 0.0626(2) Uani 1 1 d . . .
Zn1 Zn 0.78168(2) 0.58345(2) 0.708473(13) 0.03036(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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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 N1 110.06(18) . . ?
N5 B1 N3 108.38(17) . . ?
N1 B1 N3 109.46(18) . . ?
N1 C2 C3 107.8(2) . . ?
N1 C2 C1 122.8(2) . . ?
C3 C2 C1 129.3(2) . . ?
C2 C3 C4 106.62(19) . . ?
N2 C4 C3 109.1(2) . . ?
N2 C4 C5 122.55(19) . . ?
C3 C4 C5 128.30(19) . . ?
C10 C5 C6 118.7(2) . . ?
C10 C5 C4 121.6(2) . . ?
C6 C5 C4 119.7(2) . . ?
C7 C6 C5 120.1(2) . . ?
C8 C7 C6 121.0(2) . . ?
C7 C8 C9 119.3(3) . . ?
C8 C9 C10 120.3(3) . . ?
C9 C10 C5 120.5(2) . . ?
N3 C12 C13 107.89(19) . . ?
N3 C12 C11 122.8(2) . . ?
C13 C12 C11 129.3(2) . . ?
C12 C13 C14 106.26(19) . . ?
N4 C14 C13 109.35(19) . . ?
N4 C14 C15 122.14(19) . . ?
C13 C14 C15 128.43(19) . . ?
C20 C15 C16 118.4(2) . . ?
C20 C15 C14 122.3(2) . . ?
C16 C15 C14 119.2(2) . . ?
C17 C16 C15 120.7(2) . . ?
C16 C17 C18 120.5(2) . . ?
C19 C18 C17 119.6(2) . . ?
C18 C19 C20 120.0(2) . . ?
C15 C20 C19 120.9(2) . . ?
N5 C22 C23 107.5(2) . . ?
N5 C22 C21 123.5(2) . . ?
C23 C22 C21 129.0(2) . . ?
C22 C23 C24 106.4(2) . . ?
N6 C24 C23 109.3(2) . . ?
N6 C24 C25 123.3(2) . . ?
C23 C24 C25 127.4(2) . . ?
C26 C25 C30 118.2(2) . . ?
C26 C25 C24 119.6(2) . . ?
C30 C25 C24 122.2(2) . . ?
C27 C26 C25 120.5(3) . . ?
C28 C27 C26 120.8(3) . . ?
C27 C28 C29 119.5(3) . . ?
C28 C29 C30 120.2(3) . . ?
C29 C30 C25 120.8(2) . . ?
O1 C31 O2 121.2(2) . . ?
O1 C31 C32 120.4(2) . . ?
O2 C31 C32 118.40(19) . . ?
C37 C32 C33 118.4(2) . . ?
C37 C32 C31 116.3(2) . . ?
C33 C32 C31 125.3(2) . . ?
C34 C33 C32 119.0(2) . . ?
C34 C33 S1 115.02(18) . . ?
C32 C33 S1 125.91(17) . . ?
C35 C34 C33 121.5(2) . . ?
C34 C35 C36 119.8(2) . . ?
C35 C36 C37 119.7(2) . . ?
C36 C37 C32 121.5(2) . . ?
C40 C38 C39 119.4(3) 2_757 . ?
C40 C39 C38 120.2(3) . . ?
C38 C40 C39 120.4(3) 2_757 . ?
C2 N1 N2 109.33(17) . . ?
C2 N1 B1 130.09(19) . . ?
N2 N1 B1 120.44(16) . . ?
C4 N2 N1 107.09(16) . . ?
C4 N2 Zn1 140.41(15) . . ?
N1 N2 Zn1 112.30(12) . . ?
C12 N3 N4 109.49(17) . . ?
C12 N3 B1 130.65(18) . . ?
N4 N3 B1 119.79(16) . . ?
C14 N4 N3 107.00(16) . . ?
C14 N4 Zn1 140.22(15) . . ?
N3 N4 Zn1 112.03(12) . . ?
C22 N5 N6 110.17(18) . . ?
C22 N5 B1 128.68(19) . . ?
N6 N5 B1 121.10(17) . . ?
C24 N6 N5 106.59(18) . . ?
C24 N6 Zn1 142.07(16) . . ?
N5 N6 Zn1 110.64(12) . . ?
C31 O2 Zn1 103.39(13) . . ?
O2 Zn1 N2 124.20(7) . . ?
O2 Zn1 N4 128.04(7) . . ?
N2 Zn1 N4 96.92(7) . . ?
O2 Zn1 N6 114.88(7) . . ?
N2 Zn1 N6 92.40(7) . . ?
N4 Zn1 N6 90.77(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 1.533(3) . ?
B1 N1 1.537(3) . ?
B1 N3 1.551(3) . ?
C1 C2 1.482(3) . ?
C2 N1 1.346(3) . ?
C2 C3 1.365(3) . ?
C3 C4 1.385(3) . ?
C4 N2 1.335(3) . ?
C4 C5 1.461(3) . ?
C5 C10 1.384(3) . ?
C5 C6 1.386(3) . ?
C6 C7 1.372(4) . ?
C7 C8 1.368(4) . ?
C8 C9 1.374(4) . ?
C9 C10 1.374(3) . ?
C11 C12 1.489(3) . ?
C12 N3 1.343(3) . ?
C12 C13 1.372(3) . ?
C13 C14 1.385(3) . ?
C14 N4 1.337(3) . ?
C14 C15 1.465(3) . ?
C15 C20 1.381(3) . ?
C15 C16 1.384(3) . ?
C16 C17 1.374(3) . ?
C17 C18 1.372(4) . ?
C18 C19 1.373(3) . ?
C19 C20 1.380(3) . ?
C21 C22 1.486(3) . ?
C22 N5 1.342(3) . ?
C22 C23 1.370(3) . ?
C23 C24 1.390(3) . ?
C24 N6 1.338(3) . ?
C24 C25 1.459(3) . ?
C25 C26 1.386(3) . ?
C25 C30 1.385(3) . ?
C26 C27 1.373(4) . ?
C27 C28 1.367(4) . ?
C28 C29 1.370(4) . ?
C29 C30 1.379(4) . ?
C31 O1 1.226(3) . ?
C31 O2 1.290(3) . ?
C31 C32 1.493(3) . ?
C32 C37 1.382(3) . ?
C32 C33 1.396(3) . ?
C33 C34 1.382(3) . ?
C33 S1 1.754(2) . ?
C34 C35 1.362(4) . ?
C35 C36 1.366(4) . ?
C36 C37 1.372(4) . ?
C38 C40 1.361(4) 2_757 ?
C38 C39 1.369(4) . ?
C39 C40 1.362(4) . ?
C40 C38 1.361(4) 2_757 ?
N1 N2 1.367(2) . ?
N2 Zn1 2.0127(16) . ?
N3 N4 1.367(2) . ?
N4 Zn1 2.0209(16) . ?
N5 N6 1.365(2) . ?
N6 Zn1 2.0733(18) . ?
O2 Zn1 1.9302(15) . ?
