#------------------------------------------------------------------------------
#$Date: 2017-11-11 05:46:35 +0200 (Sat, 11 Nov 2017) $
#$Revision: 203095 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/95/7229545.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_7229545
loop_
_publ_author_name
'Singh, Neetu'
'Singh, Udai P.'
'Butcher, Ray J.'
_publ_section_title
;
 Luminescent sulfonate coordination polymers: synthesis, structural
 analysis and selective sensing of nitroaromatic compounds
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01453H
_journal_year                    2017
_chemical_formula_moiety         'C66 H64 Cd N14 O14 S4'
_chemical_formula_sum            'C66 H68 Cd N14 O16 S4'
_chemical_formula_weight         1553.98
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-03-23 deposited with the CCDC.
2017-10-30 downloaded from the CCDC.
;
_cell_angle_alpha                102.5170(10)
_cell_angle_beta                 99.5130(10)
_cell_angle_gamma                106.8440(10)
_cell_formula_units_Z            1
_cell_length_a                   11.3999(3)
_cell_length_b                   11.8133(3)
_cell_length_c                   13.5392(4)
_cell_measurement_reflns_used    5948
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.384
_cell_measurement_theta_min      2.242
_cell_volume                     1652.09(8)
_computing_cell_refinement       'Bruker Apex 2'
_computing_data_collection       'Bruker Apex 2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Shelxt (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker Apex 2 CCD diffractometer'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0372
_diffrn_reflns_av_unetI/netI     0.0437
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            27679
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.384
_diffrn_reflns_theta_min         1.589
_exptl_absorpt_coefficient_mu    0.535
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6351
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.526
_exptl_crystal_description       block
_exptl_crystal_F_000             782.0
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.526
_refine_diff_density_min         -0.825
_refine_diff_density_rms         0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     450
_refine_ls_number_reflns         8153
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0501
_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)+(0.1025P)²+1.0243P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1382
_refine_ls_wR_factor_ref         0.1726
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5948
_reflns_number_total             8153
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7ce01453h2.cif
_cod_data_source_block           platon
_cod_database_code               7229545
_shelx_shelxl_version_number     2014/7
_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.
;
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Cd1 Cd 0.5000 0.5000 0.0000 0.04054(14) Uani 1 2 d S . P
S1 S 0.16753(9) 1.00474(8) 0.40230(7) 0.0405(2) Uani 1 1 d . . .
S2 S 0.34982(10) 0.73198(9) -0.02340(6) 0.0461(2) Uani 1 1 d . . .
O1 O 0.1477(3) 1.1021(3) 0.3601(3) 0.0690(9) Uani 1 1 d . . .
O2 O 0.0514(3) 0.9049(3) 0.3877(2) 0.0554(7) Uani 1 1 d . . .
O3 O 0.2429(3) 1.0475(3) 0.5082(2) 0.0620(8) Uani 1 1 d . . .
O4 O 0.4016(4) 0.6518(3) 0.0243(2) 0.0702(9) Uani 1 1 d . . .
O5 O 0.4456(3) 0.8480(3) -0.0164(2) 0.0572(7) Uani 1 1 d . . .
O6 O 0.2729(3) 0.6706(3) -0.1282(2) 0.0575(7) Uani 1 1 d . . .
O7 O 0.3539(3) 0.3546(3) 0.0590(2) 0.0602(7) Uani 1 1 d . . .
N1 N 0.8135(3) 0.0796(3) 0.2788(2) 0.0425(7) Uani 1 1 d . . .
N2 N 0.6817(3) -0.0079(3) 0.1297(3) 0.0537(8) Uani 1 1 d . . .
H67 H 0.6262 -0.0218 0.0679 0.064 Uiso 1 1 d R U .
N3 N 0.6069(3) 0.5906(3) 0.1659(2) 0.0453(7) Uani 1 1 d . . .
N4 N 0.6447(5) 0.6866(4) 0.3337(3) 0.0751(12) Uani 1 1 d . . .
H58 H 0.6192 0.7273 0.3955 0.090 Uiso 1 1 d R U .
N8 N 0.7432(3) 0.6493(3) 0.3171(2) 0.0477(8) Uani 1 1 d . . .
N12 N 0.7257(4) -0.0959(4) 0.1583(4) 0.0789(12) Uani 1 1 d . . .
H29 H 0.6960 -0.1737 0.1109 0.095 Uiso 1 1 d R U .
C1 C 0.2949(3) 0.8379(3) 0.1623(2) 0.0358(7) Uani 1 1 d . . .
C2 C 0.4235(3) 0.8682(3) 0.2153(3) 0.0382(7) Uani 1 1 d . . .
H2 H 0.4791 0.8448 0.1790 0.046 Uiso 1 1 calc R U .
C3 C 0.3848(3) 0.9695(3) 0.3731(3) 0.0390(7) Uani 1 1 d . . .
H3 H 0.4158 1.0142 0.4430 0.047 Uiso 1 1 calc R U .
C4 C 0.4660(3) 0.9309(3) 0.3181(3) 0.0413(8) Uani 1 1 d . . .
H4 H 0.5497 0.9481 0.3520 0.050 Uiso 1 1 calc R U .
C5 C 0.2599(3) 0.9429(3) 0.3259(3) 0.0350(7) Uani 1 1 d . . .
C6 C 0.2109(3) 0.8737(3) 0.2184(3) 0.0379(7) Uani 1 1 d . . .
C7 C 0.0813(4) 0.8392(4) 0.1659(3) 0.0543(10) Uani 1 1 d . . .
H7 H 0.0254 0.8626 0.2017 0.065 Uiso 1 1 calc R U .
C8 C 0.0389(4) 0.7727(5) 0.0642(4) 0.0697(14) Uani 1 1 d . . .
H8 H -0.0465 0.7485 0.0319 0.084 Uiso 1 1 calc R U .
C9 C 0.1219(4) 0.7396(4) 0.0065(3) 0.0633(12) Uani 1 1 d . . .
H9 H 0.0918 0.6964 -0.0638 0.076 Uiso 1 1 calc R U .
C10 C 0.2468(4) 0.7711(3) 0.0542(3) 0.0447(8) Uani 1 1 d . . .
C21 C 0.7946(4) 0.3334(3) 0.4295(3) 0.0509(10) Uani 1 1 d . . .
C22 C 0.8833(4) 0.2978(3) 0.3822(3) 0.0507(10) Uani 1 1 d . . .
C23 C 0.9615(4) 0.3769(4) 0.3377(3) 0.0528(10) Uani 1 1 d . . .
C24 C 0.9520(4) 0.4988(4) 0.3437(3) 0.0555(11) Uani 1 1 d . . .
C25 C 0.8656(4) 0.5353(3) 0.3931(3) 0.0509(10) Uani 1 1 d . . .
C26 C 0.7858(4) 0.4545(4) 0.4361(3) 0.0536(10) Uani 1 1 d . . .
C27 C 0.8937(4) 0.1723(4) 0.3767(3) 0.0535(10) Uani 1 1 d . . .
H27A H 0.9831 0.1763 0.3821 0.064 Uiso 1 1 d R U .
H27B H 0.8706 0.1468 0.4364 0.064 Uiso 1 1 d R U .
C28 C 0.8082(4) -0.0410(4) 0.2515(3) 0.0522(9) Uani 1 1 d . . .
H28 H 0.8533 -0.0777 0.2903 0.063 Uiso 1 1 calc R U .
C30 C 0.7357(4) 0.0972(4) 0.2036(3) 0.0479(9) Uani 1 1 d . . .
H30 H 0.7218 0.1709 0.2033 0.057 Uiso 1 1 calc R U .
C31 C 0.5597(5) 0.6490(4) 0.2401(3) 0.0539(10) Uani 1 1 d . . .
H31 H 0.4821 0.6611 0.2283 0.065 Uiso 1 1 calc R U .
C32 C 0.7163(4) 0.5906(3) 0.2150(3) 0.0479(9) Uani 1 1 d . . .
H32 H 0.7683 0.5547 0.1834 0.057 Uiso 1 1 calc R U .
C34 C 0.6951(5) 0.4880(4) 0.4869(3) 0.0640(12) Uani 1 1 d . . .
H34 H 0.6887 0.5657 0.4917 0.077 Uiso 1 1 calc R U .
C36 C 0.6258(6) 0.2916(5) 0.5189(4) 0.0726(13) Uani 1 1 d . . .
H36 H 0.5715 0.2375 0.5455 0.087 Uiso 1 1 calc R U .
C37 C 0.7098(5) 0.2553(4) 0.4724(3) 0.0606(11) Uani 1 1 d . . .
H37 H 0.7125 0.1766 0.4683 0.073 Uiso 1 1 calc R U .
C38 C 0.8522(4) 0.6601(3) 0.3982(3) 0.0584(11) Uani 1 1 d . . .
H38A H 0.9336 0.7192 0.3957 0.070 Uiso 1 1 d R U .
H38B H 0.8429 0.6967 0.4707 0.070 Uiso 1 1 d R U .
C39 C 0.6193(6) 0.4113(5) 0.5277(4) 0.0743(14) Uani 1 1 d . . .
H39 H 0.5627 0.4364 0.5616 0.089 Uiso 1 1 calc R U .
N10 N 0.3509(4) 0.2344(4) 0.1695(3) 0.0617(9) Uani 1 1 d . . .
C42 C 0.4024(5) 0.3276(4) 0.1350(3) 0.0567(10) Uani 1 1 d . . .
H42 H 0.4838 0.3788 0.1716 0.068 Uiso 1 1 calc R U .
C45 C 0.4207(6) 0.2118(7) 0.2585(5) 0.105(2) Uani 1 1 d . . .
H45A H 0.4281 0.1316 0.2382 0.158 Uiso 1 1 calc R U .
H45B H 0.3768 0.2157 0.3132 0.158 Uiso 1 1 calc R U .
H45C H 0.5035 0.2731 0.2831 0.158 Uiso 1 1 calc R U .
C43 C 0.2284(6) 0.1446(5) 0.1168(5) 0.0875(17) Uani 1 1 d . . .
H43A H 0.1901 0.1707 0.0613 0.131 Uiso 1 1 calc R U .
H43B H 0.1760 0.1367 0.1654 0.131 Uiso 1 1 calc R U .
H43C H 0.2372 0.0665 0.0887 0.131 Uiso 1 1 calc R U .
C50 C 1.0314(5) 0.5744(5) 0.2958(4) 0.0709(14) Uani 1 1 d . . .
H50 H 1.0272 0.6524 0.2984 0.085 Uiso 1 1 calc R U .
C49 C 1.1122(5) 0.5369(5) 0.2469(5) 0.0825(16) Uani 1 1 d . . .
H49 H 1.1625 0.5891 0.2163 0.099 Uiso 1 1 calc R U .
C48 C 1.1222(5) 0.4181(6) 0.2410(5) 0.0809(15) Uani 1 1 d . . .
H48 H 1.1784 0.3931 0.2065 0.097 Uiso 1 1 calc R U .
C47 C 1.0497(4) 0.3423(5) 0.2858(4) 0.0666(12) Uani 1 1 d . . .
H47 H 1.0577 0.2655 0.2825 0.080 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'
Cd Cd -0.8075 1.2024 '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
N3 Cd1 N3 180.00(9) 2_665 .
N3 Cd1 O4 85.58(10) 2_665 2_665
N3 Cd1 O4 94.42(10) . 2_665
N3 Cd1 O4 94.41(10) 2_665 .
N3 Cd1 O4 85.58(10) . .
O4 Cd1 O4 180.0 2_665 .
N3 Cd1 O7 88.32(11) 2_665 2_665
N3 Cd1 O7 91.68(11) . 2_665
O4 Cd1 O7 95.97(12) 2_665 2_665
O4 Cd1 O7 84.03(12) . 2_665
N3 Cd1 O7 91.69(11) 2_665 .
N3 Cd1 O7 88.31(11) . .
O4 Cd1 O7 84.03(12) 2_665 .
O4 Cd1 O7 95.97(12) . .
O7 Cd1 O7 180.0 2_665 .
O3 S1 O1 113.9(2) . .
O3 S1 O2 112.55(18) . .
O1 S1 O2 112.8(2) . .
O3 S1 C5 105.38(16) . .
O1 S1 C5 104.70(17) . .
O2 S1 C5 106.59(16) . .
O6 S2 O5 112.45(18) . .
O6 S2 O4 112.98(17) . .
O5 S2 O4 112.9(2) . .
O6 S2 C10 106.66(18) . .
O5 S2 C10 106.07(17) . .
O4 S2 C10 105.07(18) . .
S2 O4 Cd1 145.83(18) . .
C42 O7 Cd1 114.4(3) . .
C30 N1 C28 108.9(3) . .
C30 N1 C27 126.8(3) . .
C28 N1 C27 124.3(3) . .
C30 N2 N12 109.0(3) . .
C30 N2 H67 126.9 . .
N12 N2 H67 124.1 . .
C32 N3 C31 106.2(3) . .
C32 N3 Cd1 129.8(3) . .
C31 N3 Cd1 123.7(3) . .
N8 N4 C31 106.7(3) . .
N8 N4 H58 136.5 . .
C31 N4 H58 116.6 . .
C32 N8 N4 107.2(3) . .
C32 N8 C38 126.8(4) . .
N4 N8 C38 125.7(3) . .
C28 N12 N2 107.1(4) . .
C28 N12 H29 136.2 . .
N2 N12 H29 116.7 . .
C6 C1 C2 119.2(3) . .
C6 C1 C10 118.6(3) . .
C2 C1 C10 122.3(3) . .
C4 C2 C1 120.8(3) . .
C4 C2 H2 119.6 . .
C1 C2 H2 119.6 . .
C5 C3 C4 121.2(3) . .
C5 C3 H3 119.4 . .
C4 C3 H3 119.4 . .
C2 C4 C3 120.4(3) . .
C2 C4 H4 119.8 . .
C3 C4 H4 119.8 . .
C3 C5 C6 119.9(3) . .
C3 C5 S1 117.1(2) . .
C6 C5 S1 122.9(3) . .
C1 C6 C7 118.9(3) . .
C1 C6 C5 118.4(3) . .
C7 C6 C5 122.7(3) . .
C8 C7 C6 120.6(4) . .
C8 C7 H7 119.7 . .
C6 C7 H7 119.7 . .
C7 C8 C9 121.2(4) . .
C7 C8 H8 119.4 . .
C9 C8 H8 119.4 . .
C10 C9 C8 119.8(4) . .
C10 C9 H9 120.1 . .
C8 C9 H9 120.1 . .
C9 C10 C1 120.9(4) . .
C9 C10 S2 118.2(3) . .
C1 C10 S2 120.9(3) . .
C22 C21 C37 123.1(4) . .
C22 C21 C26 119.9(4) . .
C37 C21 C26 117.0(4) . .
C21 C22 C23 120.6(4) . .
C21 C22 C27 119.9(4) . .
C23 C22 C27 119.4(4) . .
C22 C23 C47 122.2(4) . .
C22 C23 C24 119.4(4) . .
C47 C23 C24 118.3(4) . .
C25 C24 C50 122.9(4) . .
C25 C24 C23 119.9(4) . .
C50 C24 C23 117.2(5) . .
C24 C25 C26 120.4(4) . .
C24 C25 C38 120.8(4) . .
C26 C25 C38 118.7(4) . .
C25 C26 C34 122.2(4) . .
C25 C26 C21 119.7(4) . .
C34 C26 C21 118.1(4) . .
N1 C27 C22 111.9(3) . .
N1 C27 H27A 109.0 . .
C22 C27 H27A 110.2 . .
N1 C27 H27B 110.1 . .
C22 C27 H27B 109.5 . .
H27A C27 H27B 106.0 . .
N12 C28 N1 106.9(4) . .
N12 C28 H28 126.6 . .
N1 C28 H28 126.6 . .
N2 C30 N1 108.1(3) . .
N2 C30 H30 125.9 . .
N1 C30 H30 125.9 . .
N4 C31 N3 108.8(4) . .
N4 C31 H31 125.6 . .
N3 C31 H31 125.6 . .
N3 C32 N8 111.0(4) . .
N3 C32 H32 124.5 . .
N8 C32 H32 124.5 . .
C39 C34 C26 122.2(4) . .
C39 C34 H34 118.9 . .
C26 C34 H34 118.9 . .
C37 C36 C39 120.7(5) . .
C37 C36 H36 119.7 . .
C39 C36 H36 119.7 . .
C36 C37 C21 122.3(4) . .
C36 C37 H37 118.8 . .
C21 C37 H37 118.8 . .
N8 C38 C25 110.8(3) . .
N8 C38 H38A 113.8 . .
C25 C38 H38A 109.6 . .
N8 C38 H38B 111.0 . .
C25 C38 H38B 108.6 . .
H38A C38 H38B 102.6 . .
C34 C39 C36 119.7(5) . .
C34 C39 H39 120.2 . .
C36 C39 H39 120.2 . .
C42 N10 C43 122.2(4) . .
C42 N10 C45 120.7(4) . .
C43 N10 C45 116.9(4) . .
O7 C42 N10 126.7(4) . .
O7 C42 H42 116.7 . .
N10 C42 H42 116.7 . .
N10 C45 H45A 109.5 . .
N10 C45 H45B 109.5 . .
H45A C45 H45B 109.5 . .
N10 C45 H45C 109.5 . .
H45A C45 H45C 109.5 . .
H45B C45 H45C 109.5 . .
N10 C43 H43A 109.5 . .
N10 C43 H43B 109.5 . .
H43A C43 H43B 109.5 . .
N10 C43 H43C 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
C49 C50 C24 122.1(5) . .
C49 C50 H50 119.0 . .
C24 C50 H50 119.0 . .
C50 C49 C48 121.0(5) . .
C50 C49 H49 119.5 . .
C48 C49 H49 119.5 . .
C47 C48 C49 119.6(6) . .
C47 C48 H48 120.2 . .
C49 C48 H48 120.2 . .
C48 C47 C23 121.7(5) . .
C48 C47 H47 119.2 . .
C23 C47 H47 119.2 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cd1 N3 2.230(3) 2_665
Cd1 N3 2.230(3) .
Cd1 O4 2.369(3) 2_665
Cd1 O4 2.369(3) .
Cd1 O7 2.395(3) 2_665
Cd1 O7 2.395(3) .
S1 O3 1.441(3) .
S1 O1 1.447(3) .
S1 O2 1.446(3) .
S1 C5 1.787(3) .
S2 O6 1.443(3) .
S2 O5 1.457(3) .
S2 O4 1.458(3) .
S2 C10 1.792(4) .
O7 C42 1.234(5) .
N1 C30 1.328(5) .
N1 C28 1.373(5) .
N1 C27 1.478(5) .
N2 C30 1.318(5) .
N2 N12 1.376(6) .
N2 H67 0.9127 .
N3 C32 1.313(5) .
N3 C31 1.367(5) .
N4 N8 1.353(6) .
N4 C31 1.358(5) .
N4 H58 1.0004 .
N8 C32 1.344(5) .
N8 C38 1.470(5) .
N12 C28 1.340(6) .
N12 H29 0.9296 .
C1 C6 1.417(5) .
C1 C2 1.425(5) .
C1 C10 1.431(4) .
C2 C4 1.357(5) .
C2 H2 0.9300 .
C3 C5 1.374(5) .
C3 C4 1.394(5) .
C3 H3 0.9300 .
C4 H4 0.9300 .
C5 C6 1.432(4) .
C6 C7 1.425(5) .
C7 C8 1.356(6) .
C7 H7 0.9300 .
C8 C9 1.409(7) .
C8 H8 0.9300 .
C9 C10 1.366(6) .
C9 H9 0.9300 .
C21 C22 1.398(6) .
C21 C37 1.423(6) .
C21 C26 1.448(5) .
C22 C23 1.402(6) .
C22 C27 1.508(5) .
C23 C47 1.422(7) .
C23 C24 1.461(6) .
C24 C25 1.393(7) .
C24 C50 1.419(7) .
C25 C26 1.410(6) .
C25 C38 1.515(6) .
C26 C34 1.433(7) .
C27 H27A 0.9961 .
C27 H27B 0.9723 .
C28 H28 0.9300 .
C30 H30 0.9300 .
C31 H31 0.9300 .
C32 H32 0.9300 .
C34 C39 1.340(7) .
C34 H34 0.9300 .
C36 C37 1.348(7) .
C36 C39 1.418(7) .
C36 H36 0.9300 .
C37 H37 0.9300 .
C38 H38A 0.9980 .
C38 H38B 1.0190 .
C39 H39 0.9300 .
N10 C42 1.310(5) .
N10 C43 1.439(6) .
N10 C45 1.450(7) .
C42 H42 0.9300 .
C45 H45A 0.9600 .
C45 H45B 0.9600 .
C45 H45C 0.9600 .
C43 H43A 0.9600 .
C43 H43B 0.9600 .
C43 H43C 0.9600 .
C50 C49 1.338(8) .
C50 H50 0.9300 .
C49 C48 1.427(8) .
C49 H49 0.9300 .
C48 C47 1.351(7) .
C48 H48 0.9300 .
C47 H47 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
O6 S2 O4 Cd1 43.6(5)
O5 S2 O4 Cd1 -85.4(4)
C10 S2 O4 Cd1 159.5(4)
C31 N4 N8 C32 -0.1(4)
C31 N4 N8 C38 -174.1(3)
C30 N2 N12 C28 -0.2(5)
C6 C1 C2 C4 -0.2(5)
C10 C1 C2 C4 -179.5(3)
C1 C2 C4 C3 -1.7(5)
C5 C3 C4 C2 1.6(5)
C4 C3 C5 C6 0.4(5)
C4 C3 C5 S1 -176.6(3)
O3 S1 C5 C3 -13.1(3)
O1 S1 C5 C3 107.4(3)
O2 S1 C5 C3 -132.9(3)
O3 S1 C5 C6 170.0(3)
O1 S1 C5 C6 -69.5(3)
O2 S1 C5 C6 50.2(3)
C2 C1 C6 C7 -177.8(3)
C10 C1 C6 C7 1.5(5)
C2 C1 C6 C5 2.1(5)
C10 C1 C6 C5 -178.6(3)
C3 C5 C6 C1 -2.2(5)
S1 C5 C6 C1 174.6(2)
C3 C5 C6 C7 177.7(4)
S1 C5 C6 C7 -5.5(5)
C1 C6 C7 C8 0.4(6)
C5 C6 C7 C8 -179.5(4)
C6 C7 C8 C9 -2.3(8)
C7 C8 C9 C10 2.3(8)
C8 C9 C10 C1 -0.2(7)
C8 C9 C10 S2 -177.7(4)
C6 C1 C10 C9 -1.6(5)
C2 C1 C10 C9 177.7(4)
C6 C1 C10 S2 175.8(3)
C2 C1 C10 S2 -4.9(5)
O6 S2 C10 C9 0.0(4)
O5 S2 C10 C9 120.0(4)
O4 S2 C10 C9 -120.2(4)
O6 S2 C10 C1 -177.5(3)
O5 S2 C10 C1 -57.5(3)
O4 S2 C10 C1 62.3(3)
C37 C21 C22 C23 177.7(3)
C26 C21 C22 C23 -2.2(5)
C37 C21 C22 C27 -1.1(5)
C26 C21 C22 C27 179.1(3)
C21 C22 C23 C47 -177.7(4)
C27 C22 C23 C47 1.0(5)
C21 C22 C23 C24 1.7(5)
C27 C22 C23 C24 -179.6(3)
C22 C23 C24 C25 -0.2(5)
C47 C23 C24 C25 179.3(3)
C22 C23 C24 C50 -178.8(3)
C47 C23 C24 C50 0.7(5)
C50 C24 C25 C26 177.6(4)
C23 C24 C25 C26 -0.9(5)
C50 C24 C25 C38 -0.1(6)
C23 C24 C25 C38 -178.7(3)
C24 C25 C26 C34 -179.6(4)
C38 C25 C26 C34 -1.8(5)
C24 C25 C26 C21 0.5(5)
C38 C25 C26 C21 178.3(3)
C22 C21 C26 C25 1.1(5)
C37 C21 C26 C25 -178.8(3)
C22 C21 C26 C34 -178.9(3)
C37 C21 C26 C34 1.3(5)
C30 N1 C27 C22 -2.6(6)
C28 N1 C27 C22 177.5(4)
C21 C22 C27 N1 92.1(4)
C23 C22 C27 N1 -86.6(4)
N2 N12 C28 N1 0.1(5)
C30 N1 C28 N12 0.0(5)
C27 N1 C28 N12 180.0(4)
N12 N2 C30 N1 0.2(5)
C28 N1 C30 N2 -0.1(5)
C27 N1 C30 N2 179.9(4)
N8 N4 C31 N3 -0.9(5)
C32 N3 C31 N4 1.6(5)
Cd1 N3 C31 N4 175.9(3)
C31 N3 C32 N8 -1.7(4)
Cd1 N3 C32 N8 -175.5(2)
N4 N8 C32 N3 1.1(4)
C38 N8 C32 N3 175.1(3)
C25 C26 C34 C39 180.0(4)
C21 C26 C34 C39 -0.1(6)
C39 C36 C37 C21 -0.5(8)
C22 C21 C37 C36 179.2(4)
C26 C21 C37 C36 -1.0(6)
C32 N8 C38 C25 -49.8(5)
N4 N8 C38 C25 123.2(4)
C24 C25 C38 N8 99.1(4)
C26 C25 C38 N8 -78.7(4)
C26 C34 C39 C36 -1.5(8)
C37 C36 C39 C34 1.8(8)
Cd1 O7 C42 N10 -165.2(4)
C43 N10 C42 O7 3.5(8)
C45 N10 C42 O7 178.2(5)
C25 C24 C50 C49 -178.7(5)
C23 C24 C50 C49 -0.1(7)
C24 C50 C49 C48 -0.1(8)
C50 C49 C48 C47 -0.3(8)
C49 C48 C47 C23 1.0(7)
C22 C23 C47 C48 178.3(4)
C24 C23 C47 C48 -1.2(6)
