#------------------------------------------------------------------------------
#$Date: 2016-03-24 17:31:00 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179688 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/10/7001025.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_7001025
loop_
_publ_author_name
'Shuvaev, Konstantin V.'
'Abedin, Tareque S. M.'
'McClary, Corey A.'
'Dawe, Louise N.'
'Collins, Julie L.'
'Thompson, Laurence K.'
_publ_section_title
;
 Ligand directed self-assembly vs. metal ion coordination
 algorithm---when does the ligand or the metal take control?
;
_journal_issue                   16
_journal_name_full               'Dalton Transactions'
_journal_page_first              2926
_journal_page_last               2939
_journal_paper_doi               10.1039/b818939k
_journal_year                    2009
_chemical_formula_sum            'C48 H52 Cu6 N32 O24 S4'
_chemical_formula_weight         1970.65
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                110.687(5)
_cell_angle_beta                 90.754(4)
_cell_angle_gamma                91.055(4)
_cell_formula_units_Z            1
_cell_length_a                   9.8087(17)
_cell_length_b                   12.416(3)
_cell_length_c                   15.647(3)
_cell_measurement_reflns_used    7340
_cell_measurement_temperature    138(2)
_cell_measurement_theta_max      30.6378
_cell_measurement_theta_min      2.6855
_cell_volume                     1782.0(6)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    'CrystalStructure3.7.0(Rigaku/MSC Inc.,2005)'
_computing_publication_material  'CrystalStructure3.7.0(Rigaku/MSC Inc.,2005)'
_computing_structure_refinement  'SHELXL-97 (Beurskens, 1997)'
_computing_structure_solution    'ORIENT (Altomare et al., 1992)'
_diffrn_ambient_temperature      138(2)
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_sigmaI/netI    0.0442
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            17058
_diffrn_reflns_theta_full        26.50
_diffrn_reflns_theta_max         26.50
_diffrn_reflns_theta_min         2.60
_exptl_absorpt_coefficient_mu    1.975
_exptl_absorpt_correction_T_max  0.9010
_exptl_absorpt_correction_T_min  0.7059
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   '(T. Higashi, 2000)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    1.836
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Chip
_exptl_crystal_F_000             994
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.398
_refine_diff_density_min         -0.778
_refine_diff_density_rms         0.130
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     515
_refine_ls_number_reflns         7317
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0532
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0711P)²+3.1917P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1356
_refine_ls_wR_factor_ref         0.1423
_reflns_number_gt                6507
_reflns_number_total             7317
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b818939k.txt
_cod_data_source_block           Compound3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_exptl_absorpt_correction_type' value 'Numerical' changed to 'numerical'
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               7001025
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
Cu1 Cu 0.21215(5) 0.20977(4) -0.03569(3) 0.01974(13) Uani 1 1 d . . .
Cu2 Cu 0.24506(4) 0.47029(4) 0.20047(3) 0.01839(13) Uani 1 1 d . . .
Cu3 Cu 0.11717(4) 0.78286(4) 0.35085(3) 0.01941(13) Uani 1 1 d . . .
S1 S -0.04116(11) 0.21384(11) -0.05020(7) 0.0332(3) Uani 1 1 d . . .
S2 S 0.53526(11) 0.31812(10) 0.36446(8) 0.0337(2) Uani 1 1 d . . .
O1 O -0.0421(3) 0.2171(2) 0.16510(19) 0.0255(6) Uani 1 1 d . . .
O2 O -0.0537(3) 0.8255(2) 0.41598(18) 0.0211(5) Uani 1 1 d . . .
O3 O -0.2370(3) 0.7620(2) 0.46916(17) 0.0221(5) Uani 1 1 d . . .
O4 O 0.3903(3) 0.7584(2) 0.15967(18) 0.0252(6) Uani 1 1 d . . .
O5 O 0.2512(3) 0.1928(2) -0.16065(17) 0.0225(6) Uani 1 1 d . . .
O6 O 0.2846(3) 0.2956(2) -0.25118(17) 0.0259(6) Uani 1 1 d . . .
O7 O 0.3631(3) 0.9739(2) 0.26999(19) 0.0273(6) Uani 1 1 d . . .
O8 O 0.0925(3) 0.8937(3) 0.7104(2) 0.0380(7) Uani 1 1 d . . .
O9 O 0.0621(3) 0.6972(3) 0.5561(2) 0.0399(8) Uani 1 1 d . . .
O10 O 0.2595(3) 0.5609(3) 0.4498(2) 0.0389(7) Uani 1 1 d . . .
O11 O 0.1852(3) 0.3275(3) 0.3769(2) 0.0321(7) Uani 1 1 d . . .
O12 O 0.1294(3) 0.0368(3) 0.3737(2) 0.0336(7) Uani 1 1 d . . .
N1 N 0.2817(3) 0.0530(3) -0.0468(2) 0.0201(6) Uani 1 1 d . . .
N2 N 0.3854(4) -0.1494(3) -0.0376(2) 0.0265(7) Uani 1 1 d . . .
N3 N 0.2566(3) 0.1357(3) 0.1976(2) 0.0233(7) Uani 1 1 d . . .
H4 H 0.2293 0.1952 0.2438 0.028 Uiso 1 1 calc R . .
H5 H 0.2877 0.0749 0.2073 0.028 Uiso 1 1 calc R . .
N4 N 0.2064(3) 0.2230(3) 0.0911(2) 0.0198(6) Uani 1 1 d . . .
N5 N 0.1551(3) 0.3192(3) 0.1596(2) 0.0188(6) Uani 1 1 d . . .
N6 N 0.0607(3) 0.5095(2) 0.2686(2) 0.0185(6) Uani 1 1 d . . .
N7 N 0.0211(3) 0.6129(3) 0.3235(2) 0.0193(6) Uani 1 1 d . . .
N8 N 0.2289(3) 0.8623(3) 0.4661(2) 0.0191(6) Uani 1 1 d . . .
N9 N 0.4153(3) 0.9664(3) 0.6071(2) 0.0238(7) Uani 1 1 d . . .
N10 N 0.5111(3) 0.6865(3) 0.3628(2) 0.0260(7) Uani 1 1 d . . .
H11 H 0.5304 0.6319 0.3109 0.031 Uiso 1 1 calc R . .
H12 H 0.5703 0.7062 0.4088 0.031 Uiso 1 1 calc R . .
N11 N 0.2960(3) 0.7193(3) 0.3101(2) 0.0186(6) Uani 1 1 d . . .
N12 N 0.3111(3) 0.6297(2) 0.22545(19) 0.0183(6) Uani 1 1 d . . .
N13 N 0.2900(3) 0.4657(3) 0.0655(2) 0.0186(6) Uani 1 1 d . . .
N14 N 0.2746(3) 0.3779(2) -0.0136(2) 0.0189(6) Uani 1 1 d . . .
N15 N -0.0624(3) 0.2079(3) -0.2307(2) 0.0249(7) Uani 1 1 d . . .
N16 N 0.4225(3) 0.4148(3) 0.2433(2) 0.0259(7) Uani 1 1 d . . .
C1 C 0.3175(4) -0.0324(3) -0.1228(3) 0.0232(8) Uani 1 1 d . . .
H1 H 0.3070 -0.0247 -0.1808 0.028 Uiso 1 1 calc R . .
C2 C 0.3702(4) -0.1327(3) -0.1162(3) 0.0263(8) Uani 1 1 d . . .
H2 H 0.3964 -0.1918 -0.1706 0.032 Uiso 1 1 calc R . .
C3 C 0.3465(4) -0.0635(3) 0.0376(3) 0.0228(8) Uani 1 1 d . . .
H3 H 0.3542 -0.0728 0.0952 0.027 Uiso 1 1 calc R . .
C4 C 0.2955(4) 0.0379(3) 0.0338(2) 0.0198(7) Uani 1 1 d . . .
C5 C 0.2507(4) 0.1376(3) 0.1135(2) 0.0187(7) Uani 1 1 d . . .
C6 C 0.0304(4) 0.3049(3) 0.1873(2) 0.0189(7) Uani 1 1 d . . .
C7 C -0.0204(4) 0.4169(3) 0.2536(2) 0.0189(7) Uani 1 1 d . . .
C8 C -0.1460(4) 0.4228(3) 0.2964(3) 0.0232(8) Uani 1 1 d . . .
H6 H -0.2016 0.3558 0.2862 0.028 Uiso 1 1 calc R . .
C9 C -0.1860(4) 0.5291(3) 0.3538(3) 0.0228(8) Uani 1 1 d . . .
H7 H -0.2696 0.5381 0.3852 0.027 Uiso 1 1 calc R . .
C10 C -0.0990(4) 0.6228(3) 0.3639(2) 0.0202(7) Uani 1 1 d . . .
C11 C -0.1336(4) 0.7471(3) 0.4213(2) 0.0193(7) Uani 1 1 d . . .
C12 C 0.1917(4) 0.9458(3) 0.5414(2) 0.0225(8) Uani 1 1 d . . .
H8 H 0.1000 0.9702 0.5472 0.027 Uiso 1 1 calc R . .
C13 C 0.2857(4) 0.9981(3) 0.6120(3) 0.0259(8) Uani 1 1 d . . .
H9 H 0.2566 1.0579 0.6652 0.031 Uiso 1 1 calc R . .
C14 C 0.4520(4) 0.8813(3) 0.5306(2) 0.0219(7) Uani 1 1 d . . .
H10 H 0.5433 0.8559 0.5253 0.026 Uiso 1 1 calc R . .
C15 C 0.3600(4) 0.8299(3) 0.4597(2) 0.0183(7) Uani 1 1 d . . .
C16 C 0.3930(4) 0.7390(3) 0.3717(2) 0.0176(7) Uani 1 1 d . . .
C17 C 0.3475(4) 0.6628(3) 0.1574(2) 0.0199(7) Uani 1 1 d . . .
C18 C 0.3325(4) 0.5685(3) 0.0650(2) 0.0196(7) Uani 1 1 d . . .
C19 C 0.3590(4) 0.5897(3) -0.0150(3) 0.0240(8) Uani 1 1 d . . .
H13 H 0.3881 0.6638 -0.0135 0.029 Uiso 1 1 calc R . .
C20 C 0.3414(4) 0.4991(3) -0.0960(3) 0.0236(8) Uani 1 1 d . . .
H14 H 0.3574 0.5084 -0.1528 0.028 Uiso 1 1 calc R . .
C21 C 0.2988(4) 0.3924(3) -0.0923(2) 0.0199(7) Uani 1 1 d . . .
C22 C 0.2768(4) 0.2853(3) -0.1765(2) 0.0204(7) Uani 1 1 d . . .
C23 C -0.0521(4) 0.2104(4) -0.1561(3) 0.0259(8) Uani 1 1 d . . .
C24 C 0.4683(4) 0.3758(3) 0.2952(3) 0.0248(8) 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'
Cu Cu 0.3201 1.2651 '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'
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
N4 Cu1 O5 170.12(12) . . ?
N4 Cu1 N1 80.46(12) . . ?
O5 Cu1 N1 94.55(11) . . ?
N4 Cu1 N14 97.24(12) . . ?
O5 Cu1 N14 81.55(11) . . ?
N1 Cu1 N14 142.93(13) . . ?
N4 Cu1 S1 93.01(10) . . ?
O5 Cu1 S1 96.81(8) . . ?
N1 Cu1 S1 113.32(9) . . ?
N14 Cu1 S1 103.74(9) . . ?
N5 Cu2 N12 168.86(13) . . ?
N5 Cu2 N16 94.44(13) . . ?
N12 Cu2 N16 95.87(13) . . ?
N5 Cu2 N6 79.23(12) . . ?
N12 Cu2 N6 97.58(12) . . ?
N16 Cu2 N6 128.12(13) . . ?
N5 Cu2 N13 94.80(12) . . ?
N12 Cu2 N13 78.66(12) . . ?
N16 Cu2 N13 103.79(12) . . ?
N6 Cu2 N13 127.95(12) . . ?
O2 Cu3 N11 164.17(12) . . ?
O2 Cu3 N15 99.92(12) . 2_565 ?
N11 Cu3 N15 94.51(13) . 2_565 ?
O2 Cu3 N8 91.81(12) . . ?
N11 Cu3 N8 80.21(12) . . ?
N15 Cu3 N8 143.62(13) 2_565 . ?
O2 Cu3 N7 79.05(11) . . ?
N11 Cu3 N7 93.38(12) . . ?
N15 Cu3 N7 94.74(13) 2_565 . ?
N8 Cu3 N7 121.38(12) . . ?
C23 S1 Cu1 98.54(14) . . ?
C11 O2 Cu3 119.2(2) . . ?
C22 O5 Cu1 116.8(2) . . ?
C1 N1 C4 118.5(3) . . ?
C1 N1 Cu1 127.9(3) . . ?
C4 N1 Cu1 113.6(2) . . ?
C2 N2 C3 116.4(3) . . ?
C5 N4 N5 118.7(3) . . ?
C5 N4 Cu1 118.5(2) . . ?
N5 N4 Cu1 122.8(2) . . ?
C6 N5 N4 115.3(3) . . ?
C6 N5 Cu2 120.9(2) . . ?
N4 N5 Cu2 123.2(2) . . ?
C7 N6 N7 120.1(3) . . ?
C7 N6 Cu2 112.7(2) . . ?
N7 N6 Cu2 127.2(2) . . ?
C10 N7 N6 119.6(3) . . ?
C10 N7 Cu3 110.7(2) . . ?
N6 N7 Cu3 129.4(2) . . ?
C12 N8 C15 118.3(3) . . ?
C12 N8 Cu3 128.1(3) . . ?
C15 N8 Cu3 113.3(2) . . ?
C13 N9 C14 117.1(3) . . ?
C16 N11 N12 118.7(3) . . ?
C16 N11 Cu3 117.5(2) . . ?
N12 N11 Cu3 121.3(2) . . ?
C17 N12 N11 115.3(3) . . ?
C17 N12 Cu2 120.1(2) . . ?
N11 N12 Cu2 123.3(2) . . ?
N14 N13 C18 119.2(3) . . ?
N14 N13 Cu2 128.6(2) . . ?
C18 N13 Cu2 112.1(2) . . ?
C21 N14 N13 120.6(3) . . ?
C21 N14 Cu1 110.9(2) . . ?
N13 N14 Cu1 128.5(2) . . ?
C23 N15 Cu3 168.4(3) . 2_565 ?
C24 N16 Cu2 144.3(3) . . ?
N1 C1 C2 119.5(4) . . ?
N2 C2 C1 123.2(4) . . ?
N2 C3 C4 122.0(3) . . ?
N1 C4 C3 120.4(3) . . ?
N1 C4 C5 113.9(3) . . ?
C3 C4 C5 125.7(3) . . ?
N4 C5 N3 125.3(3) . . ?
N4 C5 C4 113.4(3) . . ?
N3 C5 C4 121.3(3) . . ?
O1 C6 N5 128.9(3) . . ?
O1 C6 C7 120.3(3) . . ?
N5 C6 C7 110.8(3) . . ?
N6 C7 C8 122.1(3) . . ?
N6 C7 C6 116.2(3) . . ?
C8 C7 C6 121.6(3) . . ?
C9 C8 C7 117.7(4) . . ?
C8 C9 C10 117.3(3) . . ?
N7 C10 C9 123.0(3) . . ?
N7 C10 C11 113.8(3) . . ?
C9 C10 C11 123.2(3) . . ?
O3 C11 O2 125.8(3) . . ?
O3 C11 C10 117.4(3) . . ?
O2 C11 C10 116.7(3) . . ?
N8 C12 C13 120.7(4) . . ?
N9 C13 C12 121.8(3) . . ?
N9 C14 C15 121.6(3) . . ?
N8 C15 C14 120.5(3) . . ?
N8 C15 C16 114.4(3) . . ?
C14 C15 C16 125.1(3) . . ?
N11 C16 N10 126.9(3) . . ?
N11 C16 C15 113.2(3) . . ?
N10 C16 C15 119.9(3) . . ?
O4 C17 N12 129.2(3) . . ?
O4 C17 C18 117.4(3) . . ?
N12 C17 C18 113.3(3) . . ?
N13 C18 C19 123.0(3) . . ?
N13 C18 C17 115.7(3) . . ?
C19 C18 C17 121.2(3) . . ?
C20 C19 C18 117.2(3) . . ?
C19 C20 C21 117.9(3) . . ?
N14 C21 C20 122.1(3) . . ?
N14 C21 C22 114.7(3) . . ?
C20 C21 C22 123.2(3) . . ?
O6 C22 O5 127.1(3) . . ?
O6 C22 C21 117.8(3) . . ?
O5 C22 C21 115.1(3) . . ?
N15 C23 S1 178.7(4) . . ?
N16 C24 S2 177.9(4) . . ?
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
Cu1 N4 1.933(3) . ?
Cu1 O5 1.935(3) . ?
Cu1 N1 2.024(3) . ?
Cu1 N14 2.071(3) . ?
Cu1 S1 2.4951(12) . ?
Cu2 N5 1.945(3) . ?
Cu2 N12 1.972(3) . ?
Cu2 N16 2.072(3) . ?
Cu2 N6 2.088(3) . ?
Cu2 N13 2.144(3) . ?
Cu3 O2 1.955(3) . ?
Cu3 N11 1.957(3) . ?
Cu3 N15 1.991(3) 2_565 ?
Cu3 N8 2.020(3) . ?
Cu3 N7 2.191(3) . ?
S1 C23 1.645(4) . ?
S2 C24 1.632(4) . ?
O1 C6 1.229(4) . ?
O2 C11 1.264(5) . ?
O3 C11 1.246(4) . ?
O4 C17 1.241(4) . ?
O5 C22 1.278(5) . ?
O6 C22 1.223(4) . ?
N1 C1 1.339(4) . ?
N1 C4 1.344(5) . ?
N2 C2 1.324(5) . ?
N2 C3 1.345(5) . ?
N3 C5 1.326(5) . ?
N4 C5 1.308(5) . ?
N4 N5 1.401(4) . ?
N5 C6 1.333(5) . ?
N6 C7 1.335(5) . ?
N6 N7 1.336(4) . ?
N7 C10 1.331(5) . ?
N8 C12 1.326(5) . ?
N8 C15 1.349(5) . ?
N9 C13 1.333(5) . ?
N9 C14 1.346(5) . ?
N10 C16 1.325(5) . ?
N11 C16 1.302(5) . ?
N11 N12 1.409(4) . ?
N12 C17 1.320(5) . ?
N13 N14 1.333(4) . ?
N13 C18 1.338(5) . ?
N14 C21 1.329(5) . ?
N15 C23 1.160(5) . ?
N15 Cu3 1.991(3) 2_565 ?
N16 C24 1.171(5) . ?
C1 C2 1.393(5) . ?
C3 C4 1.384(5) . ?
C4 C5 1.492(5) . ?
C6 C7 1.509(5) . ?
C7 C8 1.401(5) . ?
C8 C9 1.375(5) . ?
C9 C10 1.391(5) . ?
C10 C11 1.534(5) . ?
C12 C13 1.391(5) . ?
C14 C15 1.380(5) . ?
C15 C16 1.483(5) . ?
C17 C18 1.508(5) . ?
C18 C19 1.395(5) . ?
C19 C20 1.371(5) . ?
C20 C21 1.403(5) . ?
C21 C22 1.516(5) . ?
