#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:24:27 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179894 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/90/7019097.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_7019097
loop_
_publ_author_name
'Tanakit, Alisa'
'Rouffet, Matthieu'
'Martin, David P.'
'Cohen, Seth M.'
_publ_section_title
;
 Investigating chelating sulfonamides and their use in metalloproteinase
 inhibitors.
;
_journal_issue                   21
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6507
_journal_page_last               6515
_journal_paper_doi               10.1039/c2dt12373h
_journal_volume                  41
_journal_year                    2012
_chemical_formula_sum            'C38 H38 Co N4 O10 S2'
_chemical_formula_weight         833.77
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 103.642(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.764(2)
_cell_length_b                   11.592(2)
_cell_length_c                   15.174(3)
_cell_measurement_reflns_used    23543
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.73
_cell_measurement_theta_min      2.10
_cell_volume                     1839.9(6)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 512X512
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       'φ and ω 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  0.0432
_diffrn_reflns_av_sigmaI/netI    0.0310
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            23543
_diffrn_reflns_theta_full        27.73
_diffrn_reflns_theta_max         27.73
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    0.646
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6179
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.505
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             866
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.168
_refine_diff_density_min         -0.428
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         4218
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0436
_refine_ls_R_factor_gt           0.0359
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0445P)²+1.3132P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.0948
_reflns_number_gt                3609
_reflns_number_total             4218
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt12373h.txt
_cod_data_source_block           co(acac)2(zbg-1)2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1839.8(6)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7019097
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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
Co1 Co 0.0000 0.5000 0.0000 0.01494(10) Uani 1 2 d S
S2 S 0.23230(5) 0.14344(4) -0.08012(3) 0.02336(12) Uani 1 1 d .
O1 O 0.37991(13) 0.59872(12) 0.13278(9) 0.0264(3) Uani 1 1 d .
O2 O 0.34417(15) 0.12226(13) -0.11368(10) 0.0317(3) Uani 1 1 d .
O3 O 0.10878(15) 0.13033(12) -0.13923(9) 0.0310(3) Uani 1 1 d .
O4 O -0.01702(12) 0.34269(11) 0.05651(8) 0.0183(3) Uani 1 1 d .
O5 O -0.01312(12) 0.58022(11) 0.11606(8) 0.0188(3) Uani 1 1 d .
N1 N 0.21178(14) 0.50611(13) 0.04651(10) 0.0184(3) Uani 1 1 d .
N2 N 0.23490(16) 0.27618(14) -0.04389(11) 0.0220(3) Uani 1 1 d .
H2N H 0.160(2) 0.306(2) -0.0553(15) 0.026 Uiso 1 1 d .
C1 C 0.25322(18) 0.59650(17) 0.09383(13) 0.0237(4) Uani 1 1 d .
H1 H 0.1980 0.6580 0.1009 0.028 Uiso 1 1 calc R
C2 C 0.42515(19) 0.49589(17) 0.10631(13) 0.0229(4) Uani 1 1 d .
C3 C 0.54864(19) 0.45568(19) 0.12798(14) 0.0282(4) Uani 1 1 d .
H3 H 0.6173 0.4973 0.1653 0.034 Uiso 1 1 calc R
C4 C 0.56457(19) 0.34948(19) 0.09083(15) 0.0301(5) Uani 1 1 d .
H4 H 0.6476 0.3163 0.1039 0.036 Uiso 1 1 calc R
C5 C 0.46400(19) 0.28848(18) 0.03488(14) 0.0267(4) Uani 1 1 d .
H5 H 0.4809 0.2162 0.0106 0.032 Uiso 1 1 calc R
C6 C 0.33976(18) 0.33139(16) 0.01406(12) 0.0205(4) Uani 1 1 d .
C7 C 0.32172(17) 0.43807(16) 0.05224(12) 0.0187(4) Uani 1 1 d .
C8 C 0.24303(19) 0.05564(16) 0.01602(12) 0.0217(4) Uani 1 1 d .
C9 C 0.33595(18) -0.02882(17) 0.03711(13) 0.0220(4) Uani 1 1 d .
H9 H 0.3975 -0.0371 0.0018 0.026 Uiso 1 1 calc R
C10 C 0.33863(18) -0.10172(17) 0.11051(13) 0.0233(4) Uani 1 1 d .
H10 H 0.4024 -0.1599 0.1251 0.028 Uiso 1 1 calc R
C11 C 0.24892(18) -0.09030(16) 0.16277(12) 0.0219(4) Uani 1 1 d .
C12 C 0.1563(2) -0.00423(19) 0.13968(15) 0.0312(5) Uani 1 1 d .
H12 H 0.0942 0.0041 0.1746 0.037 Uiso 1 1 calc R
C13 C 0.1524(2) 0.06920(19) 0.06740(15) 0.0323(5) Uani 1 1 d .
H13 H 0.0892 0.1278 0.0530 0.039 Uiso 1 1 calc R
C14 C 0.2504(2) -0.16727(18) 0.24307(13) 0.0268(4) Uani 1 1 d .
H14A H 0.3056 -0.2340 0.2411 0.040 Uiso 1 1 calc R
H14B H 0.1634 -0.1938 0.2411 0.040 Uiso 1 1 calc R
H14C H 0.2833 -0.1241 0.2992 0.040 Uiso 1 1 calc R
C15 C -0.09937(19) 0.20698(16) 0.14526(14) 0.0242(4) Uani 1 1 d .
H15A H -0.1346 0.1661 0.0883 0.036 Uiso 1 1 calc R
H15B H -0.1630 0.2085 0.1820 0.036 Uiso 1 1 calc R
H15C H -0.0223 0.1672 0.1788 0.036 Uiso 1 1 calc R
C16 C -0.06574(16) 0.32935(16) 0.12469(12) 0.0181(4) Uani 1 1 d .
C17 C -0.08606(18) 0.41614(16) 0.18362(12) 0.0204(4) Uani 1 1 d .
H17 H -0.1259 0.3939 0.2306 0.024 Uiso 1 1 calc R
C18 C -0.05349(17) 0.53250(16) 0.18015(12) 0.0187(4) Uani 1 1 d .
C19 C -0.0623(2) 0.60968(18) 0.25845(13) 0.0290(5) Uani 1 1 d .
H19A H 0.0239 0.6299 0.2928 0.044 Uiso 1 1 calc R
H19B H -0.1077 0.5692 0.2982 0.044 Uiso 1 1 calc R
H19C H -0.1090 0.6801 0.2352 0.044 Uiso 1 1 calc 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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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
O5 Co1 O5 180.00(7) 3_565 .
O5 Co1 O4 89.24(5) 3_565 .
O5 Co1 O4 90.76(5) . .
O5 Co1 O4 90.76(5) 3_565 3_565
O5 Co1 O4 89.24(5) . 3_565
O4 Co1 O4 180.0 . 3_565
O5 Co1 N1 90.81(5) 3_565 .
O5 Co1 N1 89.19(5) . .
O4 Co1 N1 94.70(5) . .
O4 Co1 N1 85.30(5) 3_565 .
O5 Co1 N1 89.19(5) 3_565 3_565
O5 Co1 N1 90.81(5) . 3_565
O4 Co1 N1 85.30(5) . 3_565
O4 Co1 N1 94.70(5) 3_565 3_565
N1 Co1 N1 180.0 . 3_565
O3 S2 O2 119.64(9) . .
O3 S2 N2 104.58(9) . .
O2 S2 N2 109.38(9) . .
O3 S2 C8 109.20(9) . .
O2 S2 C8 107.38(9) . .
N2 S2 C8 105.86(9) . .
C1 O1 C2 104.15(15) . .
C16 O4 Co1 122.96(11) . .
C18 O5 Co1 124.59(12) . .
C1 N1 C7 104.23(15) . .
C1 N1 Co1 113.39(12) . .
C7 N1 Co1 141.81(12) . .
C6 N2 S2 125.84(14) . .
C6 N2 H2N 121.3(16) . .
S2 N2 H2N 111.8(16) . .
N1 C1 O1 116.08(17) . .
N1 C1 H1 122.0 . .
O1 C1 H1 122.0 . .
C3 C2 O1 127.62(18) . .
C3 C2 C7 124.97(19) . .
O1 C2 C7 107.42(16) . .
C2 C3 C4 114.27(19) . .
C2 C3 H3 122.9 . .
C4 C3 H3 122.9 . .
C3 C4 C5 123.03(19) . .
C3 C4 H4 118.5 . .
C5 C4 H4 118.5 . .
C6 C5 C4 121.43(19) . .
C6 C5 H5 119.3 . .
C4 C5 H5 119.3 . .
C5 C6 C7 116.23(18) . .
C5 C6 N2 124.36(18) . .
C7 C6 N2 119.39(17) . .
C2 C7 C6 120.06(17) . .
C2 C7 N1 108.12(16) . .
C6 C7 N1 131.82(17) . .
C9 C8 C13 120.93(18) . .
C9 C8 S2 120.26(15) . .
C13 C8 S2 118.73(15) . .
C8 C9 C10 119.49(18) . .
C8 C9 H9 120.3 . .
C10 C9 H9 120.3 . .
C9 C10 C11 120.74(18) . .
C9 C10 H10 119.6 . .
C11 C10 H10 119.6 . .
C10 C11 C12 118.38(18) . .
C10 C11 C14 121.81(18) . .
C12 C11 C14 119.80(18) . .
C13 C12 C11 121.7(2) . .
C13 C12 H12 119.1 . .
C11 C12 H12 119.1 . .
C12 C13 C8 118.75(19) . .
C12 C13 H13 120.6 . .
C8 C13 H13 120.6 . .
C11 C14 H14A 109.5 . .
C11 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C11 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C16 C15 H15A 109.5 . .
C16 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C16 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
O4 C16 C17 126.05(17) . .
O4 C16 C15 116.42(16) . .
C17 C16 C15 117.48(16) . .
C16 C17 C18 126.32(17) . .
C16 C17 H17 116.8 . .
C18 C17 H17 116.8 . .
O5 C18 C17 125.34(17) . .
O5 C18 C19 115.96(17) . .
C17 C18 C19 118.67(17) . .
C18 C19 H19A 109.5 . .
C18 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C18 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O5 2.0257(12) 3_565
Co1 O5 2.0257(12) .
Co1 O4 2.0416(13) .
Co1 O4 2.0416(13) 3_565
Co1 N1 2.2228(16) .
Co1 N1 2.2228(16) 3_565
S2 O3 1.4257(16) .
S2 O2 1.4348(15) .
S2 N2 1.6320(17) .
S2 C8 1.7602(19) .
O1 C1 1.353(2) .
O1 C2 1.383(2) .
O4 C16 1.275(2) .
O5 C18 1.281(2) .
N1 C1 1.289(2) .
N1 C7 1.408(2) .
N2 C6 1.410(2) .
N2 H2N 0.85(2) .
C1 H1 0.9500 .
C2 C3 1.373(3) .
C2 C7 1.390(3) .
C3 C4 1.381(3) .
C3 H3 0.9500 .
C4 C5 1.400(3) .
C4 H4 0.9500 .
C5 C6 1.392(3) .
C5 H5 0.9500 .
C6 C7 1.398(3) .
C8 C9 1.382(3) .
C8 C13 1.394(3) .
C9 C10 1.393(3) .
C9 H9 0.9500 .
C10 C11 1.393(3) .
C10 H10 0.9500 .
C11 C12 1.396(3) .
C11 C14 1.507(3) .
C12 C13 1.381(3) .
C12 H12 0.9500 .
C13 H13 0.9500 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 C16 1.515(3) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C17 1.397(3) .
C17 C18 1.398(3) .
C17 H17 0.9500 .
C18 C19 1.508(3) .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N2 H2N O5 0.85(2) 2.10(2) 2.904(2) 157(2) 3_565
