#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:05:36 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179612 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/76/4507642.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_4507642
loop_
_publ_author_name
'Chandrasekhar, Vadapalli'
'Kundu, Subrata'
'Kumar, Jitendra'
'Verma, Sandeep'
'Gopal, Kandasamy'
'Chaturbedi, Amaresh'
'Subramaniam, Kuppuswamy'
_publ_section_title
;
 Supramolecular Signatures of Adenine-Containing Organostannoxane
 Assemblies
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1665
_journal_paper_doi               10.1021/cg3018776
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C64 H104 N20 O10 Sn4'
_chemical_formula_weight         1788.51
_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                73.159(5)
_cell_angle_beta                 69.017(5)
_cell_angle_gamma                78.508(5)
_cell_formula_units_Z            1
_cell_length_a                   11.648(5)
_cell_length_b                   12.780(5)
_cell_length_c                   14.126(5)
_cell_measurement_reflns_used    9890
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.32
_cell_measurement_theta_min      2.38
_cell_volume                     1868.4(13)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            12761
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    1.378
_exptl_absorpt_correction_T_max  0.836
_exptl_absorpt_correction_T_min  0.791
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             908.0
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.639
_refine_diff_density_min         -0.833
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     446
_refine_ls_number_reflns         6870
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0334
_refine_ls_R_factor_gt           0.0288
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0502P)²+1.2001P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0766
_refine_ls_wR_factor_ref         0.0801
_reflns_number_gt                6165
_reflns_number_total             6951
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg3018776_si_002.cif
_cod_data_source_block           complex4
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               4507642
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
Sn1 Sn 0.559370(17) 0.668483(15) 0.610273(15) 0.01188(7) Uani 1 1 d .
Sn2 Sn 0.519894(17) 0.591533(15) 0.386214(14) 0.01169(7) Uani 1 1 d .
O3 O 0.53463(18) 0.81641(16) 0.48590(16) 0.0165(4) Uani 1 1 d .
C25 C 0.3538(3) 0.6981(2) 0.3898(2) 0.0159(6) Uani 1 1 d .
H25A H 0.3455 0.7480 0.4328 0.019 Uiso 1 1 calc R
H25B H 0.3622 0.7421 0.3195 0.019 Uiso 1 1 calc R
O1 O 0.56129(19) 0.50456(16) 0.71495(16) 0.0158(4) Uani 1 1 d .
O2 O 0.60703(19) 0.56681(16) 0.82795(16) 0.0172(4) Uani 1 1 d .
O4 O 0.61273(19) 0.75331(16) 0.34138(16) 0.0169(4) Uani 1 1 d .
N9 N 0.7222(2) 0.37159(19) 0.97069(19) 0.0135(5) Uani 1 1 d .
N7A N 0.4450(2) 0.8738(2) 0.1173(2) 0.0163(5) Uani 1 1 d .
O5 O 0.53550(18) 0.56927(16) 0.53129(15) 0.0138(4) Uani 1 1 d .
C12A C 0.5866(3) 0.8296(2) 0.3876(2) 0.0123(6) Uani 1 1 d .
N1 N 1.0436(2) 0.1829(2) 0.9686(2) 0.0207(6) Uani 1 1 d .
C26 C 0.2349(3) 0.6436(3) 0.4306(3) 0.0216(7) Uani 1 1 d .
H26A H 0.2284 0.5955 0.4990 0.026 Uiso 1 1 calc R
H26B H 0.2394 0.5985 0.3845 0.026 Uiso 1 1 calc R
N9A N 0.5646(2) 0.9481(2) 0.17045(19) 0.0155(5) Uani 1 1 d .
C4 C 0.8268(3) 0.2979(2) 0.9643(2) 0.0146(6) Uani 1 1 d .
N6 N 1.1115(2) 0.3229(2) 1.0015(2) 0.0207(6) Uani 1 1 d .
H6A H 1.1784 0.2809 1.0046 0.025 Uiso 1 1 calc R
H6B H 1.1011 0.3882 1.0106 0.025 Uiso 1 1 calc R
N3A N 0.4601(2) 1.1343(2) 0.15898(19) 0.0156(5) Uani 1 1 d .
C12 C 0.5876(3) 0.4907(2) 0.8007(2) 0.0137(6) Uani 1 1 d .
C5 C 0.9117(3) 0.3487(2) 0.9778(2) 0.0138(6) Uani 1 1 d .
N3 N 0.8423(2) 0.1951(2) 0.9501(2) 0.0185(6) Uani 1 1 d .
N7 N 0.8620(2) 0.4535(2) 0.9922(2) 0.0172(5) Uani 1 1 d .
N1A N 0.2871(2) 1.1580(2) 0.09496(19) 0.0162(5) Uani 1 1 d .
N6A N 0.2235(2) 1.0161(2) 0.0605(2) 0.0183(5) Uani 1 1 d .
H6A1 H 0.1654 1.0615 0.0425 0.022 Uiso 1 1 calc R
H6A2 H 0.2312 0.9484 0.0581 0.022 Uiso 1 1 calc R
C22 C 0.8076(3) 0.5662(2) 0.2990(2) 0.0176(6) Uani 1 1 d .
H22A H 0.8251 0.6398 0.2576 0.021 Uiso 1 1 calc R
H22B H 0.7896 0.5658 0.3716 0.021 Uiso 1 1 calc R
C19 C 0.1687(3) 0.8076(3) 0.7536(3) 0.0239(7) Uani 1 1 d .
H19A H 0.1441 0.7382 0.8015 0.029 Uiso 1 1 calc R
H19B H 0.1819 0.8524 0.7930 0.029 Uiso 1 1 calc R
C5A C 0.3999(3) 0.9825(2) 0.1203(2) 0.0142(6) Uani 1 1 d .
C11 C 0.5939(3) 0.3721(2) 0.8615(2) 0.0160(6) Uani 1 1 d .
H11A H 0.6647 0.3316 0.8209 0.019 Uiso 1 1 calc R
H11B H 0.5206 0.3419 0.8681 0.019 Uiso 1 1 calc R
C4A C 0.4731(3) 1.0290(2) 0.1520(2) 0.0140(6) Uani 1 1 d .
C20 C 0.0639(3) 0.8655(3) 0.7106(3) 0.0353(9) Uani 1 1 d .
H20A H 0.0859 0.9358 0.6654 0.053 Uiso 1 1 calc R
H20B H -0.0100 0.8758 0.7673 0.053 Uiso 1 1 calc R
H20C H 0.0496 0.8215 0.6719 0.053 Uiso 1 1 calc R
C8A C 0.5434(3) 0.8583(2) 0.1472(2) 0.0161(6) Uani 1 1 d .
H8A H 0.5941 0.7922 0.1521 0.019 Uiso 1 1 calc R
C2A C 0.3653(3) 1.1916(2) 0.1282(2) 0.0159(6) Uani 1 1 d .
H2A H 0.3512 1.2653 0.1300 0.019 Uiso 1 1 calc R
C11A C 0.6196(3) 0.9434(2) 0.3252(2) 0.0172(6) Uani 1 1 d .
H11C H 0.6843 0.9610 0.3443 0.021 Uiso 1 1 calc R
H11D H 0.5477 0.9959 0.3439 0.021 Uiso 1 1 calc R
C17 C 0.3940(3) 0.7300(2) 0.7153(2) 0.0154(6) Uani 1 1 d .
H17A H 0.3628 0.6694 0.7738 0.019 Uiso 1 1 calc R
H17B H 0.4150 0.7826 0.7425 0.019 Uiso 1 1 calc R
C8 C 0.7504(3) 0.4623(2) 0.9868(2) 0.0158(6) Uani 1 1 d .
H8 H 0.6950 0.5252 0.9934 0.019 Uiso 1 1 calc R
C10A C 0.6632(3) 0.9566(2) 0.2077(2) 0.0173(6) Uani 1 1 d .
H10A H 0.6941 1.0278 0.1733 0.021 Uiso 1 1 calc R
H10B H 0.7308 0.9005 0.1891 0.021 Uiso 1 1 calc R
C18 C 0.2903(3) 0.7853(3) 0.6698(2) 0.0169(6) Uani 1 1 d .
H18A H 0.2783 0.7386 0.6316 0.020 Uiso 1 1 calc R
H18B H 0.3145 0.8543 0.6208 0.020 Uiso 1 1 calc R
C10 C 0.6036(3) 0.3511(2) 0.9700(2) 0.0149(6) Uani 1 1 d .
H10C H 0.5383 0.3975 1.0087 0.018 Uiso 1 1 calc R
H10D H 0.5901 0.2752 1.0060 0.018 Uiso 1 1 calc R
C14 C 0.7854(3) 0.7673(3) 0.6074(2) 0.0191(6) Uani 1 1 d .
H14A H 0.7484 0.7509 0.6828 0.023 Uiso 1 1 calc R
H14B H 0.8744 0.7589 0.5917 0.023 Uiso 1 1 calc R
C6A C 0.3013(3) 1.0503(2) 0.0919(2) 0.0156(6) Uani 1 1 d .
C24 C 1.0329(3) 0.5114(3) 0.2850(3) 0.0327(8) Uani 1 1 d .
H24A H 1.0510 0.5849 0.2469 0.049 Uiso 1 1 calc R
H24B H 1.1030 0.4604 0.2615 0.049 Uiso 1 1 calc R
H24C H 1.0149 0.5051 0.3582 0.049 Uiso 1 1 calc R
C2 C 0.9539(3) 0.1467(3) 0.9519(3) 0.0210(7) Uani 1 1 d .
H2 H 0.9726 0.0767 0.9396 0.025 Uiso 1 1 calc R
C13 C 0.7515(3) 0.6837(2) 0.5657(2) 0.0155(6) Uani 1 1 d .
H13A H 0.7929 0.6122 0.5891 0.019 Uiso 1 1 calc R
H13B H 0.7839 0.7037 0.4901 0.019 Uiso 1 1 calc R
C23 C 0.9216(3) 0.4859(3) 0.2667(3) 0.0244(7) Uani 1 1 d .
H23A H 0.9031 0.4119 0.3060 0.029 Uiso 1 1 calc R
H23B H 0.9418 0.4886 0.1932 0.029 Uiso 1 1 calc R
C15 C 0.7441(3) 0.8851(3) 0.5628(3) 0.0281(8) Uani 1 1 d .
H15A H 0.6544 0.8956 0.5850 0.034 Uiso 1 1 calc R
H15B H 0.7738 0.8994 0.4872 0.034 Uiso 1 1 calc R
C16 C 0.7905(3) 0.9684(3) 0.5962(3) 0.0300(8) Uani 1 1 d .
H16A H 0.7628 0.9540 0.6710 0.045 Uiso 1 1 calc R
H16B H 0.7585 1.0414 0.5679 0.045 Uiso 1 1 calc R
H16C H 0.8792 0.9619 0.5705 0.045 Uiso 1 1 calc R
C6 C 1.0247(3) 0.2868(2) 0.9827(2) 0.0173(6) Uani 1 1 d .
C27 C 0.1187(3) 0.7253(3) 0.4386(3) 0.0277(8) Uani 1 1 d .
H27A H 0.0470 0.6845 0.4711 0.033 Uiso 1 1 calc R
H27B H 0.1150 0.7707 0.4842 0.033 Uiso 1 1 calc R
C28 C 0.1108(3) 0.8001(3) 0.3347(3) 0.0352(9) Uani 1 1 d .
H28A H 0.1796 0.8432 0.3030 0.053 Uiso 1 1 calc R
H28B H 0.0349 0.8481 0.3465 0.053 Uiso 1 1 calc R
H28C H 0.1128 0.7561 0.2892 0.053 Uiso 1 1 calc R
C21 C 0.6941(3) 0.5381(2) 0.2851(2) 0.0176(6) Uani 1 1 d .
H21A H 0.7000 0.4590 0.2960 0.021 Uiso 1 1 calc R
H21B H 0.6961 0.5706 0.2134 0.021 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'
Sn Sn -0.6537 1.4246 '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 Sn1 C13 109.00(10) . .
O5 Sn1 C17 115.33(10) . .
C13 Sn1 C17 135.66(11) . .
O5 Sn1 O1 75.80(8) . .
C13 Sn1 O1 97.10(10) . .
C17 Sn1 O1 93.20(10) . .
O5 Sn1 O3 90.81(8) . .
C13 Sn1 O3 91.53(10) . .
C17 Sn1 O3 88.37(10) . .
O1 Sn1 O3 165.85(7) . .
O5 Sn2 C25 104.41(10) . .
O5 Sn2 C21 108.54(10) . .
C25 Sn2 C21 143.75(12) . .
O5 Sn2 O5 75.49(8) . 2_666
C25 Sn2 O5 106.10(10) . 2_666
C21 Sn2 O5 96.49(10) . 2_666
O5 Sn2 O4 85.76(7) . .
C25 Sn2 O4 85.07(10) . .
C21 Sn2 O4 82.73(10) . .
O5 Sn2 O4 159.99(7) 2_666 .
C12A O3 Sn1 127.23(18) . .
C26 C25 Sn2 116.6(2) . .
C12 O1 Sn1 119.33(17) . .
C12A O4 Sn2 130.01(19) . .
C8 N9 C4 105.4(2) . .
C8 N9 C10 128.1(2) . .
C4 N9 C10 126.3(2) . .
C8A N7A C5A 103.1(2) . .
Sn1 O5 Sn2 134.95(10) . .
Sn1 O5 Sn2 119.47(9) . 2_666
Sn2 O5 Sn2 104.51(8) . 2_666
O4 C12A O3 123.6(3) . .
O4 C12A C11A 119.1(3) . .
O3 C12A C11A 117.3(2) . .
C2 N1 C6 118.1(3) . .
C25 C26 C27 113.6(3) . .
C8A N9A C4A 105.7(2) . .
C8A N9A C10A 127.6(2) . .
C4A N9A C10A 126.7(2) . .
N3 C4 N9 127.0(3) . .
N3 C4 C5 126.8(3) . .
N9 C4 C5 106.2(2) . .
C2A N3A C4A 110.3(2) . .
O2 C12 O1 123.0(3) . .
O2 C12 C11 123.5(2) . .
O1 C12 C11 113.5(2) . .
C4 C5 N7 110.4(2) . .
C4 C5 C6 117.6(3) . .
N7 C5 C6 131.7(3) . .
C2 N3 C4 110.0(2) . .
C8 N7 C5 103.6(2) . .
C2A N1A C6A 118.5(2) . .
C23 C22 C21 112.6(3) . .
C20 C19 C18 113.8(3) . .
C4A C5A N7A 110.9(2) . .
C4A C5A C6A 117.6(3) . .
N7A C5A C6A 131.4(3) . .
C12 C11 C10 116.7(2) . .
N3A C4A N9A 127.0(3) . .
N3A C4A C5A 126.9(3) . .
N9A C4A C5A 106.0(2) . .
N7A C8A N9A 114.2(3) . .
N3A C2A N1A 129.3(3) . .
C12A C11A C10A 114.1(2) . .
C18 C17 Sn1 116.0(2) . .
N7 C8 N9 114.4(2) . .
N9A C10A C11A 112.2(2) . .
C17 C18 C19 112.4(2) . .
N9 C10 C11 114.1(2) . .
C15 C14 C13 113.9(2) . .
N6A C6A N1A 118.9(3) . .
N6A C6A C5A 123.8(3) . .
N1A C6A C5A 117.3(3) . .
N3 C2 N1 130.2(3) . .
C14 C13 Sn1 116.1(2) . .
C24 C23 C22 112.4(3) . .
C14 C15 C16 113.3(3) . .
N6 C6 N1 118.8(3) . .
N6 C6 C5 124.1(3) . .
N1 C6 C5 117.1(3) . .
C28 C27 C26 114.7(3) . .
C22 C21 Sn2 115.5(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 O5 2.0279(19) .
Sn1 C13 2.129(3) .
Sn1 C17 2.134(3) .
Sn1 O1 2.188(2) .
Sn1 O3 2.228(2) .
Sn2 O5 2.055(2) .
Sn2 C25 2.126(3) .
Sn2 C21 2.136(3) .
Sn2 O5 2.145(2) 2_666
Sn2 O4 2.342(2) .
O3 C12A 1.275(4) .
C25 C26 1.521(4) .
O1 C12 1.308(3) .
O2 C12 1.231(3) .
O4 C12A 1.257(3) .
N9 C8 1.365(4) .
N9 C4 1.376(4) .
N9 C10 1.460(4) .
N7A C8A 1.319(4) .
N7A C5A 1.392(4) .
O5 Sn2 2.145(2) 2_666
C12A C11A 1.509(4) .
N1 C2 1.339(4) .
N1 C6 1.363(4) .
C26 C27 1.526(4) .
N9A C8A 1.368(4) .
N9A C4A 1.370(4) .
N9A C10A 1.457(4) .
C4 N3 1.352(4) .
C4 C5 1.379(4) .
N6 C6 1.324(4) .
N3A C2A 1.335(4) .
N3A C4A 1.352(4) .
C12 C11 1.512(4) .
C5 N7 1.391(4) .
C5 C6 1.408(4) .
N3 C2 1.329(4) .
N7 C8 1.310(4) .
N1A C2A 1.347(4) .
N1A C6A 1.364(4) .
N6A C6A 1.330(4) .
C22 C23 1.523(4) .
C22 C21 1.526(4) .
C19 C20 1.523(4) .
C19 C18 1.524(4) .
C5A C4A 1.382(4) .
C5A C6A 1.401(4) .
C11 C10 1.518(4) .
C11A C10A 1.520(4) .
C17 C18 1.525(4) .
C14 C15 1.508(4) .
C14 C13 1.530(4) .
C24 C23 1.521(5) .
C15 C16 1.532(4) .
C27 C28 1.526(5) .
