#------------------------------------------------------------------------------
#$Date: 2019-11-08 02:11:11 +0200 (Fri, 08 Nov 2019) $
#$Revision: 224686 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/84/7058401.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_7058401
loop_
_publ_author_name
'Chen, Shuai'
'Nie, Jia-Jia'
'Wang, Shuo'
'Li, Qian-Li'
'Zhang, Ru-Fen'
'Li, Yong-Xin'
'Ma, Chun-Lin'
_publ_section_title
;
 Syntheses, characterization, DNA/BSA binding, and in vitro cytostatic
 activity of fluorobenzenetelluronic triorganotin(iv) esters
;
_journal_issue                   24
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              9516
_journal_paper_doi               10.1039/C9NJ00487D
_journal_volume                  43
_journal_year                    2019
_chemical_formula_sum            'C84 H70 F2 O8 Sn4 Te2'
_chemical_formula_weight         1975.36
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/6
_audit_update_record
;
2019-01-27 deposited with the CCDC.    2019-05-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.7550(15)
_cell_length_b                   20.4506(19)
_cell_length_c                   23.043(2)
_cell_measurement_reflns_used    9540
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.925
_cell_measurement_theta_min      2.365
_cell_volume                     7895.7(12)
_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  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0532
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            38074
_diffrn_reflns_point_group_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.019
_diffrn_reflns_theta_min         2.365
_exptl_absorpt_coefficient_mu    2.033
_exptl_absorpt_correction_T_max  0.610
_exptl_absorpt_correction_T_min  0.430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.662
_exptl_crystal_description       block
_exptl_crystal_F_000             3840
_exptl_crystal_size_max          0.410
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.270
_refine_diff_density_max         1.461
_refine_diff_density_min         -0.795
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         6967
_refine_ls_number_restraints     714
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.1058
_refine_ls_R_factor_gt           0.0566
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+85.5773P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0974
_refine_ls_wR_factor_ref         0.1172
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4652
_reflns_number_total             6967
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9nj00487d2.cif
_cod_data_source_block           complex2
_cod_depositor_comments
'Adding full bibliography for 7058398--7058403.cif.'
_cod_original_cell_volume        7895.7(13)
_cod_database_code               7058401
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.489
_shelx_estimated_absorpt_t_max   0.610
_shelxl_version_number           2014/6
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn2 Sn 0.19397(4) 0.13110(3) 0.54906(3) 0.04953(18) Uani 1 1 d . . . . .
Sn3 Sn -0.10332(4) 0.14082(3) 0.60462(3) 0.0546(2) Uani 1 1 d . . . . .
Te1 Te 0.03758(3) 0.02280(3) 0.55612(2) 0.04066(15) Uani 1 1 d . . . . .
F1 F 0.2053(7) -0.0481(7) 0.7425(4) 0.138(5) Uani 0.741(11) 1 d . . P A 1
F1' F -0.051(2) -0.1144(19) 0.7433(13) 0.138(5) Uani 0.259(11) 1 d . . P A 2
O1 O 0.1424(3) -0.0044(3) 0.5274(3) 0.0495(16) Uani 1 1 d . . . . .
H1 H 0.1457 -0.0444 0.5285 0.074 Uiso 1 1 calc R U . . .
O2 O 0.0146(3) 0.0544(3) 0.4776(2) 0.0414(14) Uani 1 1 d . . . . .
O3 O -0.0644(3) 0.0539(3) 0.5801(3) 0.0498(16) Uani 1 1 d . . . . .
O4 O 0.0858(3) 0.1025(3) 0.5783(2) 0.0460(15) Uani 1 1 d . . . . .
C1 C 0.0563(6) -0.0268(5) 0.6352(4) 0.053(2) Uani 1 1 d . U . . .
C2 C -0.0053(8) -0.0623(6) 0.6584(5) 0.082(3) Uani 1 1 d . U . . .
H2 H -0.0543 -0.0658 0.6397 0.099 Uiso 1 1 calc R U . . .
C3 C 0.0093(9) -0.0928(7) 0.7111(6) 0.098(3) Uani 1 1 d . U . . .
H3 H -0.0311 -0.1182 0.7271 0.118 Uiso 0.741(11) 1 calc R U P A 1
C4 C 0.0786(9) -0.0876(6) 0.7407(5) 0.090(3) Uani 1 1 d . U . . .
H4 H 0.0859 -0.1077 0.7765 0.108 Uiso 1 1 calc R U . . .
C5 C 0.1361(8) -0.0521(6) 0.7157(5) 0.077(3) Uani 1 1 d . U . . .
H5 H 0.1846 -0.0479 0.7350 0.093 Uiso 0.259(11) 1 calc R U P A 2
C6 C 0.1275(6) -0.0219(5) 0.6636(4) 0.065(2) Uani 1 1 d . U . . .
H6 H 0.1695 0.0018 0.6475 0.078 Uiso 1 1 calc R U . . .
C7 C 0.2869(6) 0.0763(5) 0.5901(5) 0.063(2) Uani 1 1 d . U . . .
C8 C 0.3106(7) 0.0929(6) 0.6453(6) 0.086(3) Uani 1 1 d . U . . .
H8 H 0.2845 0.1267 0.6645 0.103 Uiso 1 1 calc R U . . .
C9 C 0.3717(8) 0.0608(7) 0.6728(6) 0.097(3) Uani 1 1 d . U . . .
H9 H 0.3860 0.0721 0.7105 0.116 Uiso 1 1 calc R U . . .
C10 C 0.4114(7) 0.0123(7) 0.6446(6) 0.088(3) Uani 1 1 d . U . . .
H10 H 0.4527 -0.0096 0.6631 0.105 Uiso 1 1 calc R U . . .
C11 C 0.3911(7) -0.0045(6) 0.5893(6) 0.090(3) Uani 1 1 d . U . . .
H11 H 0.4195 -0.0369 0.5699 0.107 Uiso 1 1 calc R U . . .
C12 C 0.3281(6) 0.0269(6) 0.5620(5) 0.076(3) Uani 1 1 d . U . . .
H12 H 0.3134 0.0147 0.5247 0.092 Uiso 1 1 calc R U . . .
C13 C 0.1962(6) 0.1392(5) 0.4570(4) 0.058(2) Uani 1 1 d . U . . .
C14 C 0.2185(7) 0.0882(6) 0.4202(5) 0.073(3) Uani 1 1 d . U . . .
H14 H 0.2295 0.0470 0.4352 0.088 Uiso 1 1 calc R U . . .
C15 C 0.2239(7) 0.0999(7) 0.3610(5) 0.084(3) Uani 1 1 d . U . . .
H15 H 0.2396 0.0663 0.3363 0.101 Uiso 1 1 calc R U . . .
C16 C 0.2066(7) 0.1598(7) 0.3386(5) 0.083(3) Uani 1 1 d . U . . .
H16 H 0.2098 0.1664 0.2988 0.100 Uiso 1 1 calc R U . . .
C17 C 0.1851(7) 0.2094(7) 0.3729(5) 0.082(3) Uani 1 1 d . U . . .
H17 H 0.1735 0.2501 0.3571 0.099 Uiso 1 1 calc R U . . .
C18 C 0.1800(6) 0.1996(6) 0.4326(5) 0.071(3) Uani 1 1 d . U . . .
H18 H 0.1655 0.2342 0.4565 0.085 Uiso 1 1 calc R U . . .
C19 C 0.1942(7) 0.2264(5) 0.5869(5) 0.065(2) Uani 1 1 d . U . . .
C20 C 0.2625(8) 0.2625(6) 0.5856(6) 0.093(3) Uani 1 1 d . U . . .
H20 H 0.3073 0.2455 0.5671 0.111 Uiso 1 1 calc R U . . .
C21 C 0.2672(8) 0.3236(6) 0.6109(6) 0.098(3) Uani 1 1 d . U . . .
H21 H 0.3144 0.3475 0.6092 0.118 Uiso 1 1 calc R U . . .
C22 C 0.2016(9) 0.3484(7) 0.6384(6) 0.104(4) Uani 1 1 d . U . . .
H22 H 0.2045 0.3884 0.6574 0.125 Uiso 1 1 calc R U . . .
C23 C 0.1329(9) 0.3147(7) 0.6377(7) 0.109(4) Uani 1 1 d . U . . .
H23 H 0.0878 0.3322 0.6554 0.130 Uiso 1 1 calc R U . . .
C24 C 0.1286(8) 0.2538(6) 0.6110(6) 0.099(3) Uani 1 1 d . U . . .
H24 H 0.0801 0.2317 0.6096 0.119 Uiso 1 1 calc R U . . .
C25 C -0.0763(6) 0.2175(5) 0.5455(5) 0.067(2) Uani 1 1 d . U . . .
C26 C -0.0368(7) 0.2087(6) 0.4934(5) 0.084(3) Uani 1 1 d . U . . .
H26 H -0.0199 0.1674 0.4819 0.101 Uiso 1 1 calc R U . . .
C27 C -0.0230(7) 0.2625(6) 0.4588(6) 0.091(3) Uani 1 1 d . U . . .
H27 H 0.0038 0.2574 0.4237 0.109 Uiso 1 1 calc R U . . .
C28 C -0.0481(7) 0.3229(7) 0.4753(6) 0.092(3) Uani 1 1 d . U . . .
H28 H -0.0395 0.3584 0.4508 0.110 Uiso 1 1 calc R U . . .
C29 C -0.0847(7) 0.3323(6) 0.5256(6) 0.089(3) Uani 1 1 d . U . . .
H29 H -0.0998 0.3742 0.5367 0.106 Uiso 1 1 calc R U . . .
C30 C -0.1003(7) 0.2802(6) 0.5614(6) 0.081(3) Uani 1 1 d . U . . .
H30 H -0.1269 0.2868 0.5964 0.097 Uiso 1 1 calc R U . . .
C31 C -0.2267(7) 0.1155(6) 0.6027(7) 0.088(3) Uani 1 1 d . U . . .
C32 C -0.2702(8) 0.1267(7) 0.5528(7) 0.104(3) Uani 1 1 d . U . . .
H32 H -0.2451 0.1465 0.5214 0.125 Uiso 1 1 calc R U . . .
C33 C -0.3500(8) 0.1094(7) 0.5479(8) 0.116(4) Uani 1 1 d . U . . .
H33 H -0.3795 0.1199 0.5150 0.139 Uiso 1 1 calc R U . . .
C34 C -0.3823(10) 0.0778(8) 0.5913(9) 0.127(4) Uani 1 1 d . U . . .
H34 H -0.4333 0.0607 0.5864 0.152 Uiso 1 1 calc R U . . .
C35 C -0.3449(9) 0.0685(8) 0.6440(8) 0.129(4) Uani 1 1 d . U . . .
H35 H -0.3725 0.0507 0.6753 0.155 Uiso 1 1 calc R U . . .
C36 C -0.2633(8) 0.0865(7) 0.6494(7) 0.117(4) Uani 1 1 d . U . . .
H36 H -0.2354 0.0789 0.6837 0.141 Uiso 1 1 calc R U . . .
C37 C -0.0647(10) 0.1673(7) 0.6889(6) 0.103(3) Uani 1 1 d . U . . .
C38 C -0.1164(12) 0.2053(8) 0.7217(7) 0.132(4) Uani 1 1 d . U . . .
H38 H -0.1675 0.2154 0.7088 0.158 Uiso 1 1 calc R U . . .
C39 C -0.0862(13) 0.2289(9) 0.7783(8) 0.147(5) Uani 1 1 d . U . . .
H39 H -0.1171 0.2527 0.8044 0.177 Uiso 1 1 calc R U . . .
C40 C -0.0126(14) 0.2131(10) 0.7878(8) 0.146(5) Uani 1 1 d . U . . .
H40 H 0.0092 0.2358 0.8190 0.175 Uiso 1 1 calc R U . . .
C41 C 0.0385(13) 0.1731(10) 0.7641(8) 0.155(5) Uani 1 1 d . U . . .
H41 H 0.0871 0.1609 0.7803 0.186 Uiso 1 1 calc R U . . .
C42 C 0.0078(11) 0.1504(8) 0.7084(7) 0.128(4) Uani 1 1 d . U . . .
H42 H 0.0396 0.1233 0.6856 0.154 Uiso 1 1 calc R U . . .
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'
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'
Te Te -0.5308 1.6751 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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
O4 Sn2 C13 111.8(3) . .
O4 Sn2 C19 97.5(3) . .
C13 Sn2 C19 109.7(4) . .
O4 Sn2 C7 110.7(3) . .
C13 Sn2 C7 118.0(4) . .
C19 Sn2 C7 107.2(4) . .
O3 Sn3 C37 113.0(5) . .
O3 Sn3 C25 114.3(4) . .
C37 Sn3 C25 109.5(5) . .
O3 Sn3 C31 95.5(4) . .
C37 Sn3 C31 112.2(6) . .
C25 Sn3 C31 111.8(5) . .
O4 Te1 O3 91.0(3) . .
O4 Te1 O1 87.3(2) . .
O3 Te1 O1 176.1(3) . .
O4 Te1 O2 92.8(2) . .
O3 Te1 O2 88.9(2) . .
O1 Te1 O2 87.6(3) . .
O4 Te1 O2 172.0(2) . 5_556
O3 Te1 O2 89.1(2) . 5_556
O1 Te1 O2 92.1(2) . 5_556
O2 Te1 O2 79.2(2) . 5_556
O4 Te1 C1 96.8(3) . .
O3 Te1 C1 92.5(3) . .
O1 Te1 C1 91.3(3) . .
O2 Te1 C1 170.3(3) . .
O2 Te1 C1 91.2(3) 5_556 .
O4 Te1 Te1 132.47(18) . 5_556
O3 Te1 Te1 88.73(18) . 5_556
O1 Te1 Te1 89.81(19) . 5_556
O2 Te1 Te1 39.67(16) . 5_556
O2 Te1 Te1 39.53(16) 5_556 5_556
C1 Te1 Te1 130.7(3) . 5_556
Te1 O2 Te1 100.8(2) . 5_556
Te1 O3 Sn3 132.8(3) . .
Te1 O4 Sn2 123.0(3) . .
C6 C1 C2 120.7(10) . .
C6 C1 Te1 120.6(8) . .
C2 C1 Te1 118.7(8) . .
C1 C2 C3 116.6(12) . .
F1' C3 C4 113.3(17) . .
F1' C3 C2 120.5(18) . .
C4 C3 C2 123.9(13) . .
C5 C4 C3 116.4(12) . .
F1 C5 C4 117.8(12) . .
F1 C5 C6 118.7(13) . .
C4 C5 C6 123.5(12) . .
C5 C6 C1 118.9(11) . .
C8 C7 C12 117.9(11) . .
C8 C7 Sn2 119.3(9) . .
C12 C7 Sn2 122.6(8) . .
C9 C8 C7 121.7(13) . .
C10 C9 C8 119.5(13) . .
C9 C10 C11 120.7(12) . .
C10 C11 C12 119.8(13) . .
C7 C12 C11 120.4(12) . .
C18 C13 C14 118.2(10) . .
C18 C13 Sn2 118.1(8) . .
C14 C13 Sn2 123.6(8) . .
C15 C14 C13 119.1(11) . .
C16 C15 C14 120.8(12) . .
C17 C16 C15 121.2(12) . .
C16 C17 C18 119.4(13) . .
C13 C18 C17 121.2(11) . .
C24 C19 C20 117.9(11) . .
C24 C19 Sn2 122.9(8) . .
C20 C19 Sn2 119.2(9) . .
C19 C20 C21 122.0(13) . .
C22 C21 C20 119.0(13) . .
C23 C22 C21 119.7(13) . .
C22 C23 C24 120.6(14) . .
C19 C24 C23 120.7(12) . .
C26 C25 C30 119.1(10) . .
C26 C25 Sn3 124.2(9) . .
C30 C25 Sn3 116.7(8) . .
C27 C26 C25 118.6(12) . .
C28 C27 C26 120.8(13) . .
C29 C28 C27 121.2(12) . .
C28 C29 C30 120.2(13) . .
C29 C30 C25 120.1(12) . .
C32 C31 C36 119.3(13) . .
C32 C31 Sn3 119.3(9) . .
C36 C31 Sn3 121.4(12) . .
C31 C32 C33 122.3(15) . .
C34 C33 C32 117.5(17) . .
C33 C34 C35 123.6(17) . .
C34 C35 C36 118.5(15) . .
C31 C36 C35 118.2(16) . .
C42 C37 C38 121.8(17) . .
C42 C37 Sn3 121.2(12) . .
C38 C37 Sn3 116.9(13) . .
C37 C38 C39 116.7(18) . .
C40 C39 C38 113(2) . .
C39 C40 C41 135(2) . .
C40 C41 C42 110(2) . .
C37 C42 C41 122.2(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn2 O4 2.019(6) .
Sn2 C13 2.128(10) .
Sn2 C19 2.136(10) .
Sn2 C7 2.139(10) .
Sn3 O3 1.977(6) .
Sn3 C37 2.117(15) .
Sn3 C25 2.126(10) .
Sn3 C31 2.132(13) .
Te1 O4 1.889(5) .
Te1 O3 1.905(6) .
Te1 O1 1.957(5) .
Te1 O2 1.960(5) .
Te1 O2 1.965(5) 5_556
Te1 C1 2.108(9) .
Te1 Te1 3.0242(11) 5_556
F1 C5 1.316(14) .
F1' C3 1.33(4) .
O2 Te1 1.965(5) 5_556
C1 C6 1.365(13) .
C1 C2 1.370(14) .
C2 C3 1.387(15) .
C3 C4 1.350(17) .
C4 C5 1.338(16) .
C5 C6 1.359(14) .
C7 C8 1.374(15) .
C7 C12 1.384(15) .
C8 C9 1.372(16) .
C9 C10 1.360(17) .
C10 C11 1.362(16) .
C11 C12 1.387(15) .
C13 C18 1.384(14) .
C13 C14 1.394(14) .
C14 C15 1.389(14) .
C15 C16 1.361(16) .
C16 C17 1.334(16) .
C17 C18 1.393(15) .
C19 C24 1.353(15) .
C19 C20 1.362(15) .
C20 C21 1.380(16) .
C21 C22 1.367(17) .
C22 C23 1.340(17) .
C23 C24 1.392(16) .
C25 C26 1.383(15) .
C25 C30 1.393(14) .
C26 C27 1.377(15) .
C27 C28 1.360(17) .
C28 C29 1.326(16) .
C29 C30 1.371(15) .
C31 C32 1.379(18) .
C31 C36 1.375(17) .
C32 C33 1.388(18) .
C33 C34 1.307(19) .
C34 C35 1.38(2) .
C35 C36 1.422(19) .
C37 C42 1.34(2) .
C37 C38 1.39(2) .
C38 C39 1.48(2) .
C39 C40 1.29(2) .
C40 C41 1.30(2) .
C41 C42 1.46(2) .
