#------------------------------------------------------------------------------
#$Date: 2016-11-08 21:29:57 +0200 (Tue, 08 Nov 2016) $
#$Revision: 188082 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/66/7226660.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_7226660
loop_
_publ_author_name
'Sousa-Pedrares, Antonio'
'Crespo, Augusto'
'Durán, María L.'
'García-Vázquez, José A.'
_publ_section_title
;
 Directing effects of aminosulfonyl groups on the crystal packing of tin
 and lead complexes
;
_journal_issue                   43
_journal_name_full               CrystEngComm
_journal_page_first              8419
_journal_paper_doi               10.1039/C6CE01567K
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C39 H37 N9 O6 S2 Sn'
_chemical_formula_weight         910.59
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-I 2ya'
_symmetry_space_group_name_H-M   'I 1 2/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2010-05-10 deposited with the CCDC.
2016-09-27 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 97.571(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.0349(3)
_cell_length_b                   15.1394(5)
_cell_length_c                   26.2883(9)
_cell_measurement_reflns_used    1957
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.485
_cell_measurement_theta_min      2.705
_cell_volume                     3959.0(2)
_computing_cell_refinement       'BRUKER APEX2'
_computing_data_collection       'BRUKER APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker X8 KappaAPEXII'
_diffrn_measurement_method       'omega and phi 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  0.0379
_diffrn_reflns_av_sigmaI/netI    0.0165
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            99635
_diffrn_reflns_theta_full        30.63
_diffrn_reflns_theta_max         30.63
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.810
_exptl_absorpt_correction_T_max  0.9307
_exptl_absorpt_correction_T_min  0.8050
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Sheldrick, G.M. SADABS: Program for absorption correction
using area detector data. University of G ttingen, Germany, 1996.
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.491
_refine_diff_density_min         -0.355
_refine_diff_density_rms         0.060
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     269
_refine_ls_number_reflns         6094
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0210
_refine_ls_R_factor_gt           0.0190
_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)+(0.0203P)²+4.3158P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0455
_refine_ls_wR_factor_ref         0.0464
_reflns_number_gt                5754
_reflns_number_total             6094
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ce01567k2.cif
_cod_data_source_block           ph2snl1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7226658--7226661.cif.
;
_cod_original_sg_symbol_H-M      'I 2/a'
_cod_database_code               7226660
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -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
Sn1 Sn 0.2500 0.226084(6) 0.5000 0.00695(3) Uani 1 2 d S
S1 S 0.56332(3) 0.303100(19) 0.698408(10) 0.01254(5) Uani 1 1 d .
O1 O 0.37353(7) 0.33283(5) 0.54336(3) 0.01018(14) Uani 1 1 d .
O3 O 0.41934(8) 0.30359(6) 0.68678(3) 0.01736(17) Uani 1 1 d .
O4 O 0.62281(9) 0.33186(6) 0.74858(3) 0.01910(17) Uani 1 1 d .
N1 N 0.61556(11) 0.20386(7) 0.69143(4) 0.01569(19) Uani 1 1 d .
N2 N 0.51036(9) 0.22375(6) 0.58544(4) 0.01005(16) Uani 1 1 d .
N3 N 0.42419(9) 0.16622(6) 0.55707(3) 0.00909(16) Uani 1 1 d .
N4 N 0.2500 0.07029(8) 0.5000 0.0091(2) Uani 1 2 d S
C1 C 0.62324(11) 0.37452(7) 0.65259(4) 0.01203(19) Uani 1 1 d .
C2 C 0.72044(12) 0.43650(8) 0.67089(5) 0.0184(2) Uani 1 1 d .
H2 H 0.7599 0.4348 0.7058 0.022 Uiso 1 1 calc R
C3 C 0.75981(13) 0.50085(9) 0.63816(5) 0.0230(3) Uani 1 1 d .
H3 H 0.8281 0.5420 0.6505 0.028 Uiso 1 1 calc R
C4 C 0.69969(13) 0.50511(8) 0.58766(5) 0.0211(2) Uani 1 1 d .
H4 H 0.7244 0.5503 0.5656 0.025 Uiso 1 1 calc R
C5 C 0.60296(12) 0.44294(8) 0.56936(5) 0.0154(2) Uani 1 1 d .
H5 H 0.5617 0.4464 0.5347 0.018 Uiso 1 1 calc R
C6 C 0.56531(10) 0.37558(7) 0.60083(4) 0.01047(18) Uani 1 1 d .
C7 C 0.47243(10) 0.30684(7) 0.57539(4) 0.00908(18) Uani 1 1 d .
C8 C 0.44640(10) 0.08214(7) 0.56182(4) 0.00949(18) Uani 1 1 d .
C9 C 0.56016(11) 0.04167(7) 0.59637(4) 0.0135(2) Uani 1 1 d .
H9A H 0.6347 0.0838 0.6021 0.020 Uiso 1 1 calc R
H9B H 0.5902 -0.0120 0.5804 0.020 Uiso 1 1 calc R
H9C H 0.5301 0.0266 0.6293 0.020 Uiso 1 1 calc R
C10 C 0.34633(10) 0.02636(7) 0.53032(4) 0.00999(18) Uani 1 1 d .
C11 C 0.34883(11) -0.06587(7) 0.53148(4) 0.0130(2) Uani 1 1 d .
H11 H 0.4165 -0.0966 0.5533 0.016 Uiso 1 1 calc R
C12 C 0.2500 -0.11163(10) 0.5000 0.0147(3) Uani 1 2 d S
H12 H 0.2500 -0.1744 0.5000 0.018 Uiso 1 2 calc SR
C13 C 0.11944(10) 0.23280(7) 0.55860(4) 0.01000(18) Uani 1 1 d .
C14 C 0.15449(12) 0.19216(8) 0.60609(4) 0.0153(2) Uani 1 1 d .
H14 H 0.2375 0.1614 0.6128 0.018 Uiso 1 1 calc R
C15 C 0.06917(13) 0.19606(9) 0.64396(5) 0.0206(2) Uani 1 1 d .
H15 H 0.0938 0.1671 0.6759 0.025 Uiso 1 1 calc R
C16 C -0.05145(13) 0.24206(9) 0.63513(5) 0.0199(2) Uani 1 1 d .
H16 H -0.1091 0.2450 0.6610 0.024 Uiso 1 1 calc R
C17 C -0.08714(12) 0.28358(8) 0.58832(5) 0.0181(2) Uani 1 1 d .
H17 H -0.1691 0.3155 0.5821 0.022 Uiso 1 1 calc R
C18 C -0.00274(11) 0.27844(8) 0.55036(4) 0.0144(2) Uani 1 1 d .
H18 H -0.0287 0.3065 0.5182 0.017 Uiso 1 1 calc R
H1A H 0.5959(18) 0.1881(13) 0.6605(7) 0.032(5) Uiso 1 1 d .
H1B H 0.6933(18) 0.1935(12) 0.7068(7) 0.027(4) Uiso 1 1 d .
N1S N 0.32077(16) 0.02044(11) 0.68103(6) 0.0434(4) Uani 1 1 d .
C1S C 0.33819(15) 0.06550(11) 0.71594(6) 0.0320(3) Uani 1 1 d .
C2S C 0.3594(2) 0.12441(12) 0.75999(7) 0.0437(4) Uani 1 1 d .
H2S1 H 0.3871 0.1826 0.7490 0.066 Uiso 1 1 calc R
H2S2 H 0.4297 0.1002 0.7856 0.066 Uiso 1 1 calc R
H2S3 H 0.2755 0.1301 0.7751 0.066 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'
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
C13 Sn1 C13 174.59(6) . 2_556
C13 Sn1 O1 87.15(3) . .
C13 Sn1 O1 88.97(3) 2_556 .
C13 Sn1 O1 88.97(3) . 2_556
C13 Sn1 O1 87.15(3) 2_556 2_556
O1 Sn1 O1 88.32(4) . 2_556
C13 Sn1 N3 90.20(4) . 2_556
C13 Sn1 N3 91.91(4) 2_556 2_556
O1 Sn1 N3 156.96(3) . 2_556
O1 Sn1 N3 68.74(3) 2_556 2_556
C13 Sn1 N3 91.91(4) . .
C13 Sn1 N3 90.20(4) 2_556 .
O1 Sn1 N3 68.74(3) . .
O1 Sn1 N3 156.96(3) 2_556 .
N3 Sn1 N3 134.26(4) 2_556 .
C13 Sn1 N4 92.71(3) . .
C13 Sn1 N4 92.71(3) 2_556 .
O1 Sn1 N4 135.838(19) . .
O1 Sn1 N4 135.84(2) 2_556 .
N3 Sn1 N4 67.13(2) 2_556 .
N3 Sn1 N4 67.13(2) . .
O3 S1 O4 118.46(5) . .
O3 S1 N1 108.30(6) . .
O4 S1 N1 106.53(5) . .
O3 S1 C1 105.82(5) . .
O4 S1 C1 107.42(5) . .
N1 S1 C1 110.22(5) . .
C7 O1 Sn1 116.16(7) . .
C7 N2 N3 110.36(9) . .
C8 N3 N2 118.81(9) . .
C8 N3 Sn1 123.29(7) . .
N2 N3 Sn1 117.85(6) . .
C10 N4 C10 120.73(13) 2_556 .
C10 N4 Sn1 119.63(7) 2_556 .
C10 N4 Sn1 119.63(7) . .
C2 C1 C6 120.49(10) . .
C2 C1 S1 117.33(9) . .
C6 C1 S1 121.83(8) . .
C3 C2 C1 120.10(11) . .
C4 C3 C2 120.13(11) . .
C3 C4 C5 119.71(11) . .
C4 C5 C6 121.33(11) . .
C5 C6 C1 118.14(10) . .
C5 C6 C7 116.41(10) . .
C1 C6 C7 125.33(10) . .
O1 C7 N2 126.85(10) . .
O1 C7 C6 117.74(9) . .
N2 C7 C6 115.09(9) . .
N3 C8 C10 114.30(9) . .
N3 C8 C9 124.74(10) . .
C10 C8 C9 120.95(9) . .
N4 C10 C11 121.11(10) . .
N4 C10 C8 115.55(9) . .
C11 C10 C8 123.33(10) . .
C12 C11 C10 118.41(11) . .
C11 C12 C11 120.21(14) . 2_556
C14 C13 C18 117.98(10) . .
C14 C13 Sn1 120.95(8) . .
C18 C13 Sn1 121.07(8) . .
C13 C14 C15 120.88(11) . .
C16 C15 C14 120.29(11) . .
C17 C16 C15 119.55(11) . .
C16 C17 C18 120.00(11) . .
C17 C18 C13 121.30(11) . .
N1S C1S C2S 178.96(18) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Sn1 C13 2.1523(10) .
Sn1 C13 2.1523(10) 2_556
Sn1 O1 2.2528(8) .
Sn1 O1 2.2528(8) 2_556
Sn1 N3 2.3316(9) 2_556
Sn1 N3 2.3316(9) .
Sn1 N4 2.3587(13) .
S1 O3 1.4369(9) .
S1 O4 1.4416(9) .
S1 N1 1.6096(11) .
S1 C1 1.7810(11) .
O1 C7 1.2762(13) .
N2 C7 1.3306(14) .
N2 N3 1.3757(12) .
N3 C8 1.2955(14) .
N4 C10 1.3450(12) 2_556
N4 C10 1.3450(12) .
C1 C2 1.3926(16) .
C1 C6 1.4076(15) .
C2 C3 1.3910(18) .
C3 C4 1.3854(19) .
C4 C5 1.3916(16) .
C5 C6 1.3962(15) .
C6 C7 1.4950(14) .
C8 C10 1.4793(15) .
C8 C9 1.4933(15) .
C10 C11 1.3968(15) .
C11 C12 1.3901(14) .
C12 C11 1.3901(13) 2_556
C13 C14 1.3946(15) .
C13 C18 1.3992(15) .
C14 C15 1.3971(16) .
C15 C16 1.3893(18) .
C16 C17 1.3862(18) .
C17 C18 1.3935(16) .
N1S C1S 1.138(2) .
C1S C2S 1.455(3) .
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
N1 H1A N2 0.846(19) 2.114(19) 2.8624(14) 147.1(17) .
N1 H1B O4 0.845(18) 2.088(19) 2.9294(14) 174.3(17) 7_656
