#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:09:54 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180126 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/24/7102473.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_7102473
loop_
_publ_author_name
'Rivas, Juan C Mareque'
'Salvagni, Emiliano'
'Parsons, Simon'
_publ_section_title
;
 Structures and reactivity of synthetic zinc(II) complexes resembling
 the active sites and reaction intermediates of aminopeptidases.
;
_journal_issue                   4
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              460
_journal_page_last               461
_journal_paper_doi               10.1039/b314089j
_journal_year                    2004
_chemical_formula_moiety         '(C30 H52 N12 O6 Zn2)(ClO4)4(H2O)4'
_chemical_formula_sum            'C30 H60 Cl4 N12 O26 Zn2'
_chemical_formula_weight         1277.44
_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                104.467(2)
_cell_angle_beta                 101.407(2)
_cell_angle_gamma                98.007(2)
_cell_formula_units_Z            1
_cell_length_a                   9.0776(10)
_cell_length_b                   10.2002(11)
_cell_length_c                   14.5845(16)
_cell_measurement_reflns_used    4981
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      29
_cell_measurement_theta_min      2
_cell_volume                     1256.2(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.893
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_device_type  'Bruker Smart Apex CCD'
_diffrn_measurement_method       Omega
_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  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11411
_diffrn_reflns_theta_full        28.88
_diffrn_reflns_theta_max         28.88
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    1.265
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.815
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.317
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     373
_refine_ls_number_reflns         5900
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0657
_refine_ls_R_factor_gt           0.0543
_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)+(0.0707P)²+1.5339P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1348
_refine_ls_wR_factor_ref         0.1438
_reflns_number_gt                4979
_reflns_number_total             5900
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b314089j.txt
_cod_data_source_block           r71143b
_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.

'_exptl_absorpt_correction_type' value 'Multiscan' changed to
'multi-scan' 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_original_sg_symbol_H-M      P-1
_cod_database_code               7102473
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
Zn1 Zn 0.18940(4) 0.09907(4) 0.21145(3) 0.02095(12) Uani 1 1 d . . .
N1 N 0.1460(3) -0.0742(3) 0.2718(2) 0.0221(6) Uani 1 1 d . . .
N2 N 0.2732(3) 0.1961(3) 0.3605(2) 0.0223(6) Uani 1 1 d . . .
N7 N 0.2566(4) 0.4190(3) 0.3551(2) 0.0295(6) Uani 1 1 d . . .
H7NA H 0.2167 0.3873 0.2918 0.035 Uiso 1 1 calc R . .
H7NB H 0.2708 0.5079 0.3846 0.035 Uiso 1 1 calc R . .
N13 N -0.0603(4) -0.3207(3) 0.2760(2) 0.0287(6) Uani 1 1 d . . .
H13N H -0.1350 -0.3293 0.2200 0.048(13) Uiso 1 1 calc R . .
C1 C 0.2799(4) -0.0422(3) 0.3556(3) 0.0255(7) Uani 1 1 d . . .
H1A H 0.3711 -0.0636 0.3317 0.031 Uiso 1 1 calc R . .
H1B H 0.2604 -0.1005 0.3986 0.031 Uiso 1 1 calc R . .
C2 C 0.3109(4) 0.1080(3) 0.4128(2) 0.0235(6) Uani 1 1 d . . .
C3 C 0.3755(4) 0.1503(4) 0.5111(3) 0.0312(8) Uani 1 1 d . . .
H3A H 0.3991 0.0856 0.5459 0.037 Uiso 1 1 calc R . .
C4 C 0.4056(4) 0.2924(4) 0.5587(3) 0.0340(8) Uani 1 1 d . . .
H4A H 0.4548 0.3257 0.6263 0.041 Uiso 1 1 calc R . .
C5 C 0.3643(4) 0.3828(4) 0.5081(3) 0.0312(8) Uani 1 1 d . . .
H5A H 0.3814 0.4788 0.5404 0.037 Uiso 1 1 calc R . .
C6 C 0.2957(4) 0.3318(3) 0.4068(2) 0.0234(6) Uani 1 1 d . . .
C11 C 0.0001(4) -0.0676(3) 0.3026(3) 0.0244(7) Uani 1 1 d . . .
H11A H -0.0818 -0.0722 0.2452 0.029 Uiso 1 1 calc R . .
H11B H 0.0117 0.0227 0.3513 0.029 Uiso 1 1 calc R . .
C12 C -0.0499(4) -0.1823(3) 0.3464(3) 0.0277(7) Uani 1 1 d . . .
H12A H 0.0250 -0.1723 0.4083 0.033 Uiso 1 1 calc R . .
H12B H -0.1511 -0.1753 0.3609 0.033 Uiso 1 1 calc R . .
C13 C -0.1082(5) -0.4353(4) 0.3172(3) 0.0352(8) Uani 1 1 d . . .
H13A H -0.1140 -0.5242 0.2700 0.053 Uiso 1 1 calc R . .
H13B H -0.2090 -0.4302 0.3309 0.053 Uiso 1 1 calc R . .
H13C H -0.0331 -0.4267 0.3778 0.053 Uiso 1 1 calc R . .
C14 C 0.0885(5) -0.3286(3) 0.2477(3) 0.0308(8) Uani 1 1 d . . .
H14A H 0.0794 -0.4190 0.1997 0.037 Uiso 1 1 calc R . .
H14B H 0.1701 -0.3213 0.3060 0.037 Uiso 1 1 calc R . .
C15 C 0.1314(5) -0.2132(3) 0.2038(3) 0.0305(8) Uani 1 1 d . . .
H15A H 0.2299 -0.2204 0.1856 0.037 Uiso 1 1 calc R . .
H15B H 0.0521 -0.2244 0.1436 0.037 Uiso 1 1 calc R . .
O1W O -0.4526(3) -0.0104(3) 0.1873(2) 0.0444(7) Uani 1 1 d . . .
N3G N -0.3030(3) 0.0685(3) 0.0477(2) 0.0268(6) Uani 1 1 d . . .
H3GA H -0.3708 0.0335 0.0752 0.032 Uiso 1 1 calc R . .
O1G O -0.0227(3) 0.1124(2) 0.16264(18) 0.0276(5) Uani 1 1 d . . .
C1G C -0.0540(4) 0.2191(3) 0.1422(2) 0.0257(7) Uani 1 1 d . . .
O2G O 0.0369(3) 0.3308(3) 0.1619(2) 0.0431(7) Uani 1 1 d . . .
C2G C -0.2203(4) 0.2100(4) 0.0909(3) 0.0288(7) Uani 1 1 d . . .
H2GC H -0.2726 0.2588 0.1386 0.035 Uiso 1 1 calc R . .
H2GD H -0.2225 0.2573 0.0392 0.035 Uiso 1 1 calc R . .
C3G C -0.2768(4) -0.0081(3) -0.0328(2) 0.0233(7) Uani 1 1 d . . .
O3G O -0.1990(3) 0.0408(2) -0.08146(17) 0.0268(5) Uani 1 1 d . . .
C4G C -0.3413(4) -0.1619(4) -0.0632(2) 0.0286(7) Uani 1 1 d . . .
H4GA H -0.2724 -0.2081 -0.0261 0.034 Uiso 1 1 calc R . .
H4GB H -0.4431 -0.1788 -0.0486 0.034 Uiso 1 1 calc R . .
N4G N -0.3556(4) -0.2187(3) -0.1684(2) 0.0295(7) Uani 1 1 d . . .
H4GC H -0.358(5) -0.307(5) -0.181(3) 0.038(12) Uiso 1 1 d . . .
H4GD H -0.439(6) -0.214(5) -0.196(4) 0.042(14) Uiso 1 1 d . . .
Cl1 Cl 0.5215(4) 0.3958(3) -0.15431(16) 0.0367(6) Uani 0.613(6) 1 d P A 1
O11 O 0.4708(9) 0.5152(6) -0.1097(5) 0.072(2) Uani 0.613(6) 1 d P A 1
O21 O 0.6236(7) 0.4392(6) -0.2068(5) 0.0588(17) Uani 0.613(6) 1 d P A 1
O31 O 0.5949(13) 0.3426(12) -0.0801(7) 0.074(3) Uani 0.613(6) 1 d P A 1
O41 O 0.3904(7) 0.2880(7) -0.2220(4) 0.0469(15) Uani 0.613(6) 1 d P A 1
O2W O 0.1806(8) 0.3952(7) -0.0679(6) 0.084(3) Uani 0.613(6) 1 d P A 1
Cl1' Cl 0.4655(6) 0.3633(5) -0.1434(3) 0.0410(9) Uani 0.387(6) 1 d P A 2
O51 O 0.3283(16) 0.3842(14) -0.1134(10) 0.094(4) Uiso 0.387(6) 1 d P A 2
O61 O 0.542(2) 0.481(2) -0.1600(13) 0.108(5) Uiso 0.387(6) 1 d P A 2
O71 O 0.4413(16) 0.2591(15) -0.2309(11) 0.066(4) Uiso 0.387(6) 1 d P A 2
O81 O 0.558(2) 0.313(2) -0.0779(16) 0.073(6) Uiso 0.387(6) 1 d P A 2
O3W O 0.0612(10) 0.4609(10) 0.0094(7) 0.056(3) Uiso 0.387(6) 1 d P . 2
Cl2 Cl 0.77434(10) 0.24194(9) 0.40931(6) 0.0301(2) Uani 1 1 d . . .
O12 O 0.9297(4) 0.2847(4) 0.4080(3) 0.0658(10) Uani 1 1 d . . .
O22 O 0.7538(4) 0.2962(3) 0.5056(2) 0.0435(7) Uani 1 1 d . . .
O32 O 0.6750(4) 0.2902(3) 0.3415(2) 0.0540(9) Uani 1 1 d . . .
O42 O 0.7355(4) 0.0922(3) 0.3822(2) 0.0432(7) 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'
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'
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
O1G Zn1 N2 112.98(11) . .
O1G Zn1 O3G 94.14(10) . 2
N2 Zn1 O3G 151.52(11) . 2
O1G Zn1 N4G 115.76(13) . 2
N2 Zn1 N4G 95.38(11) . 2
O3G Zn1 N4G 79.54(11) 2 2
O1G Zn1 N1 98.61(10) . .
N2 Zn1 N1 78.78(10) . .
O3G Zn1 N1 89.08(10) 2 .
N4G Zn1 N1 144.29(13) 2 .
C1 N1 C11 112.5(3) . .
C1 N1 C15 111.6(3) . .
C11 N1 C15 108.4(3) . .
C1 N1 Zn1 102.31(19) . .
C11 N1 Zn1 106.54(19) . .
C15 N1 Zn1 115.5(2) . .
C6 N2 C2 119.2(3) . .
C6 N2 Zn1 127.5(2) . .
C2 N2 Zn1 113.3(2) . .
C6 N7 H7NA 120.0 . .
C6 N7 H7NB 120.0 . .
H7NA N7 H7NB 120.0 . .
C13 N13 C14 111.9(3) . .
C13 N13 C12 111.1(3) . .
C14 N13 C12 110.2(3) . .
C13 N13 H13N 107.8 . .
C14 N13 H13N 107.8 . .
C12 N13 H13N 107.8 . .
N1 C1 C2 110.7(3) . .
N1 C1 H1A 109.5 . .
C2 C1 H1A 109.5 . .
N1 C1 H1B 109.5 . .
C2 C1 H1B 109.5 . .
H1A C1 H1B 108.1 . .
N2 C2 C3 123.1(3) . .
N2 C2 C1 115.7(3) . .
C3 C2 C1 121.1(3) . .
C2 C3 C4 117.8(3) . .
C2 C3 H3A 121.1 . .
C4 C3 H3A 121.1 . .
C5 C4 C3 120.1(3) . .
C5 C4 H4A 120.0 . .
C3 C4 H4A 120.0 . .
C4 C5 C6 119.1(3) . .
C4 C5 H5A 120.4 . .
C6 C5 H5A 120.4 . .
N7 C6 N2 119.2(3) . .
N7 C6 C5 120.2(3) . .
N2 C6 C5 120.6(3) . .
N1 C11 C12 114.1(3) . .
N1 C11 H11A 108.7 . .
C12 C11 H11A 108.7 . .
N1 C11 H11B 108.7 . .
C12 C11 H11B 108.7 . .
H11A C11 H11B 107.6 . .
N13 C12 C11 109.9(3) . .
N13 C12 H12A 109.7 . .
C11 C12 H12A 109.7 . .
N13 C12 H12B 109.7 . .
C11 C12 H12B 109.7 . .
H12A C12 H12B 108.2 . .
N13 C13 H13A 109.5 . .
N13 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
N13 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
N13 C14 C15 110.4(3) . .
N13 C14 H14A 109.6 . .
C15 C14 H14A 109.6 . .
N13 C14 H14B 109.6 . .
C15 C14 H14B 109.6 . .
H14A C14 H14B 108.1 . .
N1 C15 C14 112.6(3) . .
N1 C15 H15A 109.1 . .
C14 C15 H15A 109.1 . .
N1 C15 H15B 109.1 . .
C14 C15 H15B 109.1 . .
H15A C15 H15B 107.8 . .
C3G N3G C2G 120.2(3) . .
C3G N3G H3GA 119.9 . .
C2G N3G H3GA 119.9 . .
C1G O1G Zn1 120.9(2) . .
O2G C1G O1G 125.9(3) . .
O2G C1G C2G 118.0(3) . .
O1G C1G C2G 116.1(3) . .
N3G C2G C1G 112.4(3) . .
N3G C2G H2GC 109.1 . .
C1G C2G H2GC 109.1 . .
N3G C2G H2GD 109.1 . .
C1G C2G H2GD 109.1 . .
H2GC C2G H2GD 107.9 . .
O3G C3G N3G 122.5(3) . .
O3G C3G C4G 119.7(3) . .
N3G C3G C4G 117.8(3) . .
C3G O3G Zn1 114.9(2) . 2
N4G C4G C3G 109.2(3) . .
N4G C4G H4GA 109.8 . .
C3G C4G H4GA 109.8 . .
N4G C4G H4GB 109.8 . .
C3G C4G H4GB 109.8 . .
H4GA C4G H4GB 108.3 . .
C4G N4G Zn1 109.4(2) . 2
C4G N4G H4GC 108(3) . .
Zn1 N4G H4GC 118(3) 2 .
C4G N4G H4GD 107(3) . .
Zn1 N4G H4GD 109(3) 2 .
H4GC N4G H4GD 104(4) . .
O21 Cl1 O11 105.8(4) . .
O21 Cl1 O31 111.8(6) . .
O11 Cl1 O31 108.6(6) . .
O21 Cl1 O41 110.0(4) . .
O11 Cl1 O41 111.2(5) . .
O31 Cl1 O41 109.4(5) . .
O81 Cl1' O71 102.2(11) . .
O81 Cl1' O61 113.1(11) . .
O71 Cl1' O61 104.8(11) . .
O81 Cl1' O51 110.1(11) . .
O71 Cl1' O51 113.7(9) . .
O61 Cl1' O51 112.5(10) . .
O12 Cl2 O32 110.1(2) . .
O12 Cl2 O22 109.7(2) . .
O32 Cl2 O22 109.6(2) . .
O12 Cl2 O42 109.5(2) . .
O32 Cl2 O42 109.05(19) . .
O22 Cl2 O42 108.86(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O1G 1.952(2) .
Zn1 N2 2.085(3) .
Zn1 O3G 2.094(2) 2
Zn1 N4G 2.099(3) 2
Zn1 N1 2.185(3) .
N1 C1 1.476(4) .
N1 C11 1.484(4) .
N1 C15 1.485(4) .
N2 C6 1.346(4) .
N2 C2 1.354(4) .
N7 C6 1.343(4) .
N7 H7NA 0.8800 .
N7 H7NB 0.8800 .
N13 C13 1.493(4) .
N13 C14 1.495(5) .
N13 C12 1.502(4) .
N13 H13N 0.9300 .
C1 C2 1.507(5) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C3 1.368(5) .
C3 C4 1.404(5) .
C3 H3A 0.9500 .
C4 C5 1.366(5) .
C4 H4A 0.9500 .
C5 C6 1.415(5) .
C5 H5A 0.9500 .
C11 C12 1.525(5) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 C15 1.515(5) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
N3G C3G 1.323(4) .
N3G C2G 1.449(4) .
N3G H3GA 0.8800 .
O1G C1G 1.253(4) .
C1G O2G 1.242(4) .
C1G C2G 1.525(5) .
C2G H2GC 0.9900 .
C2G H2GD 0.9900 .
C3G O3G 1.236(4) .
C3G C4G 1.515(5) .
O3G Zn1 2.094(2) 2
C4G N4G 1.471(4) .
C4G H4GA 0.9900 .
C4G H4GB 0.9900 .
N4G Zn1 2.099(3) 2
N4G H4GC 0.87(5) .
N4G H4GD 0.80(5) .
Cl1 O21 1.407(7) .
Cl1 O11 1.413(7) .
Cl1 O31 1.421(8) .
Cl1 O41 1.493(6) .
Cl1' O81 1.38(2) .
Cl1' O71 1.397(15) .
Cl1' O61 1.399(18) .
Cl1' O51 1.425(15) .
O3W O3W 1.478(18) 2_565
Cl2 O12 1.423(3) .
Cl2 O32 1.431(3) .
Cl2 O22 1.435(3) .
Cl2 O42 1.452(3) .
