#------------------------------------------------------------------------------
#$Date: 2017-11-11 06:07:17 +0200 (Sat, 11 Nov 2017) $
#$Revision: 203097 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/47/7044736.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_7044736
loop_
_publ_author_name
'Zhang, Wen-Wei'
'Zhai, Lu'
'Ren, Xiaoming'
'Zuo, Jing-Lin'
'Yang, Zhu Xi'
_publ_section_title
;
 Surprisingly high quantum yield of emission in a fluorescent coordination
 polymer with paramagnetic Mn(II) ions
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/C7DT03909C
_journal_year                    2017
_chemical_formula_moiety         'C44 H38 Mn3 O20 S4, 2(C2 H6 O S)'
_chemical_formula_sum            'C48 H50 Mn3 N0 O22 S6'
_chemical_formula_weight         1336.06
_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   geom
_audit_block_doi                 10.5517/ccdc.csd.cc1q5fkw
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-11-05 deposited with the CCDC.
2017-11-10 downloaded from the CCDC.
;
_cell_angle_alpha                90.806(4)
_cell_angle_beta                 107.260(3)
_cell_angle_gamma                110.609(3)
_cell_formula_units_Z            1
_cell_length_a                   9.728(3)
_cell_length_b                   12.452(3)
_cell_length_c                   12.917(3)
_cell_measurement_reflns_used    3614
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.36
_cell_volume                     1386.2(6)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  bruker-CCD
_diffrn_measurement_method       'phi and omega 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  0.0516
_diffrn_reflns_av_unetI/netI     0.0721
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10058
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         1.665
_exptl_absorpt_coefficient_mu    0.977
_exptl_absorpt_correction_T_max  0.8361
_exptl_absorpt_correction_T_min  0.8211
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.600
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             685
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.190
_refine_diff_density_max         0.954
_refine_diff_density_min         -0.938
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     452
_refine_ls_number_reflns         4817
_refine_ls_number_restraints     36
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0612
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0936P)²+2.2141P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1621
_refine_ls_wR_factor_ref         0.1773
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3711
_reflns_number_total             4817
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt03909c2.cif
_cod_data_source_block           Mn
_cod_original_cell_volume        1386.3(6)
_cod_database_code               7044736
_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.
;
_shelx_estimated_absorpt_t_min   0.821
_shelx_estimated_absorpt_t_max   0.836
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mn1 Mn 0.0000 0.0000 0.5000 0.0192(2) Uani 1 2 d S . P . .
Mn2 Mn 0.10504(7) 0.25662(6) 0.37864(5) 0.0235(2) Uani 1 1 d . . . . .
O1 O 0.2360(4) 0.1041(3) 0.5254(3) 0.0361(8) Uani 1 1 d . . . . .
O2 O 0.3121(4) 0.2188(3) 0.4067(3) 0.0364(8) Uani 1 1 d . . . . .
O3 O 0.8574(4) 0.2760(3) 0.3865(3) 0.0345(8) Uani 1 1 d . . . . .
O4 O 0.9649(3) 0.1641(2) 0.4792(2) 0.0243(7) Uani 1 1 d . . . . .
O5 O 0.6644(6) -0.4238(4) 0.9260(4) 0.0665(12) Uani 1 1 d . . . . .
H5 H 0.6544 -0.4914 0.9319 0.100 Uiso 1 1 calc R U . . .
O6 O 0.8123(8) -0.4012(4) 1.0979(4) 0.099(2) Uani 1 1 d . . . . .
O7 O 0.9764(4) 0.1276(3) 1.2431(2) 0.0326(7) Uani 1 1 d . . . . .
O8 O 0.9461(4) -0.0333(3) 1.3238(2) 0.0302(7) Uani 1 1 d . . . . .
O9 O 0.2304(4) 0.3942(3) 0.5152(3) 0.0449(9) Uani 1 1 d . . . . .
O10 O 0.1348(5) 0.3895(3) 0.2774(3) 0.0502(10) Uani 1 1 d . . . . .
O11 O 0.3911(10) 0.6443(6) 0.0548(7) 0.068(3) Uani 0.576(9) 1 d D . P A 1
O11A O 0.3889(18) 0.6395(8) -0.0397(18) 0.285(19) Uani 0.424(9) 1 d D U P A 2
C1 C 0.3339(5) 0.1578(4) 0.4806(4) 0.0262(10) Uani 1 1 d . . . . .
C2 C 0.4911(5) 0.1490(4) 0.5250(3) 0.0218(9) Uani 1 1 d . . . . .
C3 C 0.5239(5) 0.0996(4) 0.6210(4) 0.0253(9) Uani 1 1 d . . . . .
H3A H 0.4504 0.0744 0.6567 0.030 Uiso 1 1 calc R U . . .
C4 C 0.6656(5) 0.0881(4) 0.6633(3) 0.0247(9) Uani 1 1 d . . . . .
C5 C 0.7744(5) 0.1248(4) 0.6089(3) 0.0221(9) Uani 1 1 d . . . . .
H5A H 0.8700 0.1175 0.6374 0.026 Uiso 1 1 calc R U . . .
C6 C 0.7411(5) 0.1720(3) 0.5126(3) 0.0205(9) Uani 1 1 d . . . . .
C7 C 0.6017(5) 0.1872(4) 0.4713(3) 0.0223(9) Uani 1 1 d . . . . .
H7A H 0.5817 0.2224 0.4085 0.027 Uiso 1 1 calc R U . . .
C8 C 0.7009(6) 0.0331(4) 0.7605(4) 0.0309(10) Uani 1 1 d . . . . .
C9 C 0.8597(5) 0.2067(4) 0.4538(3) 0.0229(9) Uani 1 1 d . . . . .
C10 C 0.7370(5) -0.0133(4) 0.8384(4) 0.0334(11) Uani 1 1 d . . . . .
C11 C 0.7769(5) -0.0671(4) 0.9342(4) 0.0310(10) Uani 1 1 d . . . . .
C12 C 0.7508(6) -0.1840(5) 0.9263(4) 0.0381(12) Uani 1 1 d . . . . .
H12A H 0.7088 -0.2285 0.8580 0.046 Uiso 1 1 calc R U . . .
C13 C 0.7874(6) -0.2350(5) 1.0204(4) 0.0392(12) Uani 1 1 d . . . . .
C14 C 0.8495(6) -0.1685(4) 1.1218(4) 0.0361(11) Uani 1 1 d . . . . .
H14A H 0.8742 -0.2031 1.1844 0.043 Uiso 1 1 calc R U . . .
C15 C 0.8758(5) -0.0511(4) 1.1321(4) 0.0300(10) Uani 1 1 d . . . . .
C16 C 0.8408(5) -0.0002(4) 1.0369(3) 0.0289(10) Uani 1 1 d . . . . .
H16A H 0.8602 0.0786 1.0419 0.035 Uiso 1 1 calc R U . . .
C17 C 0.9383(5) 0.0206(4) 1.2418(4) 0.0281(10) Uani 1 1 d . . . . .
C18 C 0.7545(9) -0.3607(6) 1.0153(6) 0.0640(18) Uani 1 1 d . . . . .
C19 C 0.4474(13) 0.5559(9) 0.6623(10) 0.053(3) Uani 0.694(4) 1 d . . P B 1
H19A H 0.5436 0.5726 0.7201 0.079 Uiso 0.694(4) 1 calc R U P B 1
H19B H 0.4639 0.6064 0.6080 0.079 Uiso 0.694(4) 1 calc R U P B 1
H19C H 0.3730 0.5676 0.6914 0.079 Uiso 0.694(4) 1 calc R U P B 1
C19A C 0.373(3) 0.5517(17) 0.6804(19) 0.051(6) Uani 0.306(4) 1 d . . P B 2
H19D H 0.4148 0.5645 0.7588 0.076 Uiso 0.306(4) 1 calc R U P B 2
H19E H 0.3117 0.5977 0.6560 0.076 Uiso 0.306(4) 1 calc R U P B 2
H19F H 0.4570 0.5734 0.6503 0.076 Uiso 0.306(4) 1 calc R U P B 2
C20 C 0.3214(15) 0.3431(10) 0.7081(9) 0.055(3) Uani 0.694(4) 1 d . . P B 1
H20A H 0.4120 0.3510 0.7683 0.083 Uiso 0.694(4) 1 calc R U P B 1
H20B H 0.2603 0.3781 0.7316 0.083 Uiso 0.694(4) 1 calc R U P B 1
H20C H 0.2611 0.2625 0.6826 0.083 Uiso 0.694(4) 1 calc R U P B 1
C20A C 0.392(4) 0.338(3) 0.702(2) 0.066(9) Uani 0.306(4) 1 d . . P B 2
H20D H 0.4061 0.3433 0.7785 0.098 Uiso 0.306(4) 1 calc R U P B 2
H20E H 0.3534 0.2582 0.6713 0.098 Uiso 0.306(4) 1 calc R U P B 2
H20F H 0.4891 0.3787 0.6902 0.098 Uiso 0.306(4) 1 calc R U P B 2
C21 C 0.028(3) 0.5295(17) 0.3402(19) 0.079(8) Uani 0.698(5) 1 d . . P C 1
H21A H 0.0509 0.6075 0.3691 0.119 Uiso 0.698(5) 1 calc R U P C 1
H21B H -0.0526 0.5091 0.2708 0.119 Uiso 0.698(5) 1 calc R U P C 1
H21C H -0.0055 0.4778 0.3900 0.119 Uiso 0.698(5) 1 calc R U P C 1
C21A C 0.031(4) 0.539(3) 0.365(4) 0.042(9) Uani 0.302(5) 1 d . . P C 2
H21D H -0.0211 0.5909 0.3416 0.063 Uiso 0.302(5) 1 calc R U P C 2
H21E H -0.0283 0.4791 0.3977 0.063 Uiso 0.302(5) 1 calc R U P C 2
H21F H 0.1318 0.5802 0.4167 0.063 Uiso 0.302(5) 1 calc R U P C 2
C22 C 0.1956(16) 0.6012(10) 0.2240(12) 0.086(4) Uani 0.698(5) 1 d . U P C 1
H22A H 0.2293 0.6807 0.2537 0.129 Uiso 0.698(5) 1 calc R U P C 1
H22B H 0.2671 0.5925 0.1900 0.129 Uiso 0.698(5) 1 calc R U P C 1
H22C H 0.0942 0.5778 0.1707 0.129 Uiso 0.698(5) 1 calc R U P C 1
C22A C 0.121(3) 0.550(2) 0.157(2) 0.064(6) Uani 0.302(5) 1 d . U P C 2
H22D H 0.0644 0.5993 0.1346 0.096 Uiso 0.302(5) 1 calc R U P C 2
H22E H 0.2288 0.5959 0.1923 0.096 Uiso 0.302(5) 1 calc R U P C 2
H22F H 0.1107 0.5022 0.0934 0.096 Uiso 0.302(5) 1 calc R U P C 2
C23 C 0.392(2) 0.8285(13) -0.044(2) 0.176(10) Uani 0.576(9) 1 d D U P A 1
H23A H 0.3488 0.8541 -0.1115 0.265 Uiso 0.576(9) 1 calc R U P A 1
H23B H 0.3677 0.8596 0.0135 0.265 Uiso 0.576(9) 1 calc R U P A 1
H23C H 0.5028 0.8550 -0.0267 0.265 Uiso 0.576(9) 1 calc R U P A 1
C23A C 0.4498(16) 0.8384(13) 0.0698(10) 0.077(6) Uani 0.424(9) 1 d D . P A 2
H23D H 0.4098 0.8960 0.0821 0.116 Uiso 0.424(9) 1 calc R U P A 2
H23E H 0.4814 0.8079 0.1369 0.116 Uiso 0.424(9) 1 calc R U P A 2
H23F H 0.5373 0.8726 0.0449 0.116 Uiso 0.424(9) 1 calc R U P A 2
C24 C 0.1367(14) 0.6875(14) -0.0365(16) 0.130(7) Uani 0.576(9) 1 d D . P A 1
H24A H 0.0775 0.7085 -0.1010 0.195 Uiso 0.576(9) 1 calc R U P A 1
H24B H 0.0750 0.6135 -0.0224 0.195 Uiso 0.576(9) 1 calc R U P A 1
H24C H 0.1662 0.7448 0.0247 0.195 Uiso 0.576(9) 1 calc R U P A 1
C24A C 0.3466(16) 0.8142(13) -0.1370(9) 0.057(4) Uani 0.424(9) 1 d D . P A 2
H24D H 0.3029 0.8727 -0.1403 0.086 Uiso 0.424(9) 1 calc R U P A 2
H24E H 0.4567 0.8503 -0.1218 0.086 Uiso 0.424(9) 1 calc R U P A 2
H24F H 0.3012 0.7651 -0.2058 0.086 Uiso 0.424(9) 1 calc R U P A 2
S1 S 0.3773(2) 0.41160(16) 0.60247(15) 0.0371(6) Uani 0.694(4) 1 d . . P B 1
S1A S 0.2548(6) 0.4014(4) 0.6355(4) 0.0473(16) Uani 0.306(4) 1 d . . P B 2
S2 S 0.1892(3) 0.5188(2) 0.3241(3) 0.0756(12) Uani 0.698(5) 1 d . . P C 1
S2A S 0.0542(9) 0.4690(5) 0.2392(4) 0.073(3) Uani 0.302(5) 1 d . . P C 2
S3 S 0.3151(12) 0.6788(7) -0.0577(6) 0.180(4) Uani 0.576(9) 1 d D . P A 1
S3A S 0.3067(8) 0.7273(6) -0.0283(6) 0.103(3) Uani 0.424(9) 1 d D . P A 2
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'
Mn Mn 0.3368 0.7283 '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
O1 Mn1 O1 180.0 . 2_556
O1 Mn1 O8 86.68(13) . 2_657
O1 Mn1 O8 93.32(13) 2_556 2_657
O1 Mn1 O8 93.32(13) . 1_454
O1 Mn1 O8 86.68(13) 2_556 1_454
O8 Mn1 O8 180.0 2_657 1_454
O1 Mn1 O4 83.92(11) . 1_455
O1 Mn1 O4 96.08(11) 2_556 1_455
O8 Mn1 O4 90.75(11) 2_657 1_455
O8 Mn1 O4 89.25(11) 1_454 1_455
O1 Mn1 O4 96.08(11) . 2_656
O1 Mn1 O4 83.92(11) 2_556 2_656
O8 Mn1 O4 89.25(11) 2_657 2_656
O8 Mn1 O4 90.75(11) 1_454 2_656
O4 Mn1 O4 180.0 1_455 2_656
O7 Mn2 O10 92.09(15) 1_454 .
O7 Mn2 O2 93.66(13) 1_454 .
O10 Mn2 O2 103.44(13) . .
O7 Mn2 O9 177.22(12) 1_454 .
O10 Mn2 O9 86.15(16) . .
O2 Mn2 O9 88.85(14) . .
O7 Mn2 O4 92.73(12) 1_454 1_455
O10 Mn2 O4 144.11(12) . 1_455
O2 Mn2 O4 111.70(11) . 1_455
O9 Mn2 O4 87.45(13) . 1_455
C1 O1 Mn1 145.5(3) . .
C1 O2 Mn2 114.7(3) . .
C9 O4 Mn1 142.5(3) . 1_655
C9 O4 Mn2 99.1(2) . 1_655
Mn1 O4 Mn2 107.02(11) 1_655 1_655
C17 O7 Mn2 127.7(3) . 1_656
C17 O8 Mn1 139.5(3) . 1_656
S1 O9 Mn2 127.7(2) . .
S1A O9 Mn2 134.5(3) . .
S2A O10 Mn2 134.4(4) . .
S2 O10 Mn2 121.6(2) . .
O2 C1 O1 125.3(4) . .
O2 C1 C2 119.0(4) . .
O1 C1 C2 115.7(4) . .
C3 C2 C7 120.0(4) . .
C3 C2 C1 118.4(4) . .
C7 C2 C1 121.6(4) . .
C4 C3 C2 120.2(4) . .
C3 C4 C5 119.7(4) . .
C3 C4 C8 121.5(4) . .
C5 C4 C8 118.8(4) . .
C6 C5 C4 120.3(4) . .
C7 C6 C5 120.5(4) . .
C7 C6 C9 120.7(3) . .
C5 C6 C9 118.7(3) . .
C6 C7 C2 119.3(4) . .
C10 C8 C4 175.9(5) . .
O3 C9 O4 121.7(4) . .
O3 C9 C6 121.3(3) . .
O4 C9 C6 117.0(3) . .
C8 C10 C11 177.6(5) . .
C12 C11 C16 120.0(4) . .
C12 C11 C10 120.9(4) . .
C16 C11 C10 119.1(4) . .
C11 C12 C13 119.9(5) . .
C14 C13 C12 119.8(5) . .
C14 C13 C18 118.7(5) . .
C12 C13 C18 121.4(5) . .
C13 C14 C15 121.3(4) . .
C14 C15 C16 118.5(4) . .
C14 C15 C17 121.6(4) . .
C16 C15 C17 119.9(4) . .
C15 C16 C11 120.4(4) . .
O7 C17 O8 126.4(4) . .
O7 C17 C15 117.0(4) . .
O8 C17 C15 116.6(4) . .
O6 C18 O5 122.6(6) . .
O6 C18 C13 120.0(6) . .
O5 C18 C13 117.4(6) . .
O9 S1 C20 104.8(5) . .
O9 S1 C19 105.5(4) . .
C20 S1 C19 99.0(5) . .
O9 S1A C20A 110.4(10) . .
O9 S1A C19A 101.5(8) . .
C20A S1A C19A 99.7(13) . .
O10 S2 C22 110.1(5) . .
O10 S2 C21 103.5(7) . .
C22 S2 C21 95.6(8) . .
O10 S2A C22A 113.3(10) . .
O10 S2A C21A 107.9(13) . .
C22A S2A C21A 119.4(15) . .
O11 S3 C23 106.4(9) . .
O11 S3 C24 100.5(6) . .
C23 S3 C24 88.6(6) . .
O11A S3A C23A 103.8(7) . .
O11A S3A C24A 99.7(7) . .
C23A S3A C24A 90.4(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mn1 O1 2.123(3) .
Mn1 O1 2.123(3) 2_556
Mn1 O8 2.177(3) 2_657
Mn1 O8 2.177(3) 1_454
Mn1 O4 2.194(3) 1_455
Mn1 O4 2.194(3) 2_656
Mn2 O7 2.102(3) 1_454
Mn2 O10 2.116(3) .
Mn2 O2 2.157(3) .
Mn2 O9 2.169(4) .
Mn2 O4 2.204(3) 1_455
O1 C1 1.256(5) .
O2 C1 1.244(5) .
O3 C9 1.233(5) .
O4 C9 1.275(5) .
O4 Mn1 2.194(3) 1_655
O4 Mn2 2.205(3) 1_655
O5 C18 1.267(8) .
O6 C18 1.252(8) .
O7 C17 1.249(6) .
O7 Mn2 2.102(3) 1_656
O8 C17 1.259(5) .
O8 Mn1 2.177(3) 1_656
O9 S1 1.476(4) .
O9 S1A 1.497(6) .
O10 S2A 1.472(6) .
O10 S2 1.556(5) .
O11 S3 1.564(10) .
O11A S3A 1.592(10) .
C1 C2 1.509(5) .
C2 C3 1.393(6) .
C2 C7 1.399(6) .
C3 C4 1.384(6) .
C4 C5 1.389(6) .
C4 C8 1.448(6) .
C5 C6 1.384(5) .
C6 C7 1.383(6) .
C6 C9 1.509(5) .
C8 C10 1.191(6) .
C10 C11 1.433(6) .
C11 C12 1.383(7) .
C11 C16 1.398(7) .
C12 C13 1.390(7) .
C13 C14 1.383(7) .
C13 C18 1.480(8) .
C14 C15 1.390(7) .
C15 C16 1.398(6) .
C15 C17 1.500(7) .
C19 S1 1.754(11) .
C19A S1A 1.80(2) .
C20 S1 1.741(10) .
C20A S1A 1.79(2) .
C21 S2 1.69(2) .
C21A S2A 1.93(5) .
C22 S2 1.663(12) .
C22A S2A 1.60(2) .
C23 S3 1.731(15) .
C23A S3A 1.734(12) .
C24 S3 1.874(13) .
C24A S3A 1.834(12) .
