#------------------------------------------------------------------------------
#$Date: 2016-03-24 02:55:48 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179604 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/68/4506883.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_4506883
loop_
_publ_author_name
'Pinta, Noelia De la'
'Fidalgo, Luz'
'Madariaga, Gotzon'
'Lezama, Luis'
'Cortés, Roberto'
_publ_section_title
;
 Guest Driven Structural Correlations in DPDS
 [Di(4-pyridyl)disulfide]-Based Coordination Polymers
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5069
_journal_paper_doi               10.1021/cg3010135
_journal_volume                  12
_journal_year                    2012
_chemical_absolute_configuration unk
_chemical_formula_moiety         '2(C22 H16 Mn N6 S6), C10 H8 N2 O S2'
_chemical_formula_sum            'C54 H40 Mn2 N14 O S14'
_chemical_formula_weight         1459.72
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           4
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2012-02-22T12:55:10-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 118.486(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.8883(3)
_cell_length_b                   29.2108(7)
_cell_length_c                   11.3297(4)
_cell_measurement_reflns_used    7503
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.06
_cell_measurement_theta_min      2.03
_cell_volume                     3167.2(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.878
_diffrn_measured_fraction_theta_max 0.871
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_av_unetI/netI     0.0611
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            15736
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25.06
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    0.912
_exptl_absorpt_correction_T_max  0.9162
_exptl_absorpt_correction_T_min  0.762
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
        a grid of  8 x  8 x  8 =   512 sampling points was used
;
_exptl_crystal_density_diffrn    1.531
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1488
_exptl_crystal_size_max          0.363
_exptl_crystal_size_mid          0.216
_exptl_crystal_size_min          0.097
_refine_diff_density_max         0.565
_refine_diff_density_min         -0.406
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     902
_refine_ls_number_reflns         9213
_refine_ls_number_restraints     427
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0639
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0600P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1084
_reflns_number_gt                6840
_reflns_number_total             9213
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            cg3010135_si_001.cif
_cod_data_source_block           mnbpdsncs2-abs
_cod_original_cell_volume        3167.22(20)
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               4506883
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Mn1 0.83355(9) 0.34223(3) 0.83429(9) 0.0318(2) Uani d . 1 . . Mn
S11 0.62196(16) 0.37132(6) 1.31287(17) 0.0434(4) Uani d . 1 . . S
C111 0.6767(6) 0.3614(2) 1.1896(6) 0.0347(16) Uani d . 1 . . C
C112 0.6508(7) 0.3219(2) 1.1152(7) 0.0395(17) Uani d . 1 . . C
H112 0.6015 0.2979 1.1271 0.059 Uiso calc R 1 . . H
C113 0.6980(6) 0.3184(2) 1.0241(6) 0.0373(16) Uani d . 1 . . C
H113 0.6807 0.2913 0.9756 0.056 Uiso calc R 1 . . H
N11 0.7679(5) 0.35149(19) 0.9999(5) 0.0368(14) Uani d . 1 . . N
C114 0.7894(7) 0.3898(2) 1.0711(7) 0.0424(17) Uani d . 1 . . C
H114 0.8354 0.4138 1.0549 0.064 Uiso calc R 1 . . H
C115 0.7477(7) 0.3959(2) 1.1668(6) 0.0440(18) Uani d . 1 . . C
H115 0.7674 0.4231 1.2153 0.066 Uiso calc R 1 . . H
S12 1.51903(16) 0.31378(6) 1.31494(17) 0.0431(4) Uani d . 1 . . S
C121 1.3441(6) 0.3229(2) 1.1883(6) 0.0401(17) Uani d . 1 . . C
C122 1.2987(7) 0.3606(3) 1.1047(7) 0.0472(19) Uani d . 1 . . C
H122 1.3612 0.3833 1.1102 0.071 Uiso calc R 1 . . H
C123 1.1601(6) 0.3638(2) 1.0140(7) 0.0480(18) Uani d . 1 . . C
H123 1.1308 0.3895 0.9588 0.072 Uiso calc R 1 . . H
N12 1.0625(5) 0.33248(18) 0.9985(5) 0.0362(13) Uani d . 1 . . N
C124 1.1114(7) 0.2958(2) 1.0810(7) 0.0449(17) Uani d . 1 . . C
H124 1.048 0.2729 1.0711 0.067 Uiso calc R 1 . . H
C125 1.2461(6) 0.2901(2) 1.1770(7) 0.0423(17) Uani d . 1 . . C
H125 1.2724 0.2649 1.234 0.063 Uiso calc R 1 . . H
S13 1.03950(16) 0.31679(6) 0.35079(16) 0.0411(4) Uani d . 1 . . S
C131 0.9897(6) 0.3259(2) 0.4760(6) 0.0323(15) Uani d . 1 . . C
C132 1.0225(7) 0.3630(2) 0.5556(6) 0.0435(18) Uani d . 1 . . C
H132 1.0751 0.3866 0.5471 0.065 Uiso calc R 1 . . H
C133 0.9764(7) 0.3656(3) 0.6508(6) 0.0466(19) Uani d . 1 . . C
H133 1.0008 0.3913 0.7057 0.07 Uiso calc R 1 . . H
N13 0.8990(5) 0.33322(18) 0.6685(5) 0.0352(13) Uani d . 1 . . N
C134 0.8689(7) 0.2976(2) 0.5899(7) 0.0450(18) Uani d . 1 . . C
H134 0.8171 0.2743 0.6009 0.068 Uiso calc R 1 . . H
C135 0.9082(7) 0.2920(2) 0.4919(7) 0.0449(17) Uani d . 1 . . C
H135 0.8809 0.2662 0.4373 0.067 Uiso calc R 1 . . H
S14 0.14753(16) 0.37404(6) 0.35629(16) 0.0416(4) Uani d . 1 . . S
C141 0.3217(6) 0.3629(2) 0.4783(6) 0.0359(16) Uani d . 1 . . C
C142 0.3672(7) 0.3233(2) 0.5559(6) 0.0393(16) Uani d . 1 . . C
H142 0.3056 0.2997 0.5458 0.059 Uiso calc R 1 . . H
C143 0.5065(6) 0.3205(2) 0.6479(7) 0.0398(17) Uani d . 1 . . C
H143 0.5362 0.2943 0.7008 0.06 Uiso calc R 1 . . H
N14 0.6031(5) 0.35210(19) 0.6680(5) 0.0342(14) Uani d . 1 . . N
C144 0.5574(7) 0.3890(2) 0.5923(6) 0.0391(16) Uani d . 1 . . C
H144 0.6214 0.4119 0.6039 0.059 Uiso calc R 1 . . H
C145 0.4203(7) 0.3955(2) 0.4974(6) 0.0431(17) Uani d . 1 . . C
H145 0.3943 0.422 0.4458 0.065 Uiso calc R 1 . . H
N15 0.8698(6) 0.4146(2) 0.8360(6) 0.0469(15) Uani d . 1 . . N
C151 0.8258(6) 0.4510(2) 0.8343(5) 0.0346(14) Uani d . 1 . . C
S151 0.7615(2) 0.50076(7) 0.8324(2) 0.0584(5) Uani d . 1 . . S
N16 0.8021(6) 0.2692(2) 0.8326(5) 0.0410(14) Uani d . 1 . . N
C161 0.7980(8) 0.2306(3) 0.8238(7) 0.055(2) Uani d . 1 . . C
S161 0.7919(5) 0.17535(10) 0.8127(4) 0.1583(16) Uani d . 1 . . S
Mn2 0.21575(10) 0.54430(3) 0.83289(10) 0.0336(2) Uani d . 1 . . Mn
S21 0.00586(17) 0.51426(6) 1.31123(17) 0.0453(5) Uani d . 1 . . S
C211 0.0576(6) 0.5249(2) 1.1856(6) 0.0368(17) Uani d . 1 . . C
C212 0.1225(7) 0.4899(2) 1.1573(7) 0.0442(18) Uani d . 1 . . C
H212 0.1362 0.4619 1.201 0.066 Uiso calc R 1 . . H
C213 0.1679(7) 0.4963(2) 1.0631(6) 0.0418(17) Uani d . 1 . . C
H213 0.2112 0.472 1.0444 0.063 Uiso calc R 1 . . H
N21 0.1521(5) 0.53603(18) 0.9977(5) 0.0359(13) Uani d . 1 . . N
C214 0.0886(6) 0.5695(2) 1.0288(6) 0.0385(16) Uani d . 1 . . C
H214 0.0761 0.5974 0.9852 0.058 Uiso calc R 1 . . H
C215 0.0405(6) 0.5655(2) 1.1206(6) 0.0409(17) Uani d . 1 . . C
H215 -0.0029 0.5901 1.138 0.061 Uiso calc R 1 . . H
S22 -0.46945(16) 0.51203(6) 0.35424(17) 0.0432(5) Uani d . 1 . . S
C221 -0.2935(6) 0.5236(2) 0.4774(6) 0.0320(15) Uani d . 1 . . C
C222 -0.2469(6) 0.5640(2) 0.5456(7) 0.0441(18) Uani d . 1 . . C
H222 -0.3088 0.588 0.5301 0.066 Uiso calc R 1 . . H
C223 -0.1103(6) 0.5687(2) 0.6357(6) 0.0419(17) Uani d . 1 . . C
H223 -0.0812 0.5966 0.68 0.063 Uiso calc R 1 . . H
N22 -0.0131(5) 0.53562(18) 0.6657(5) 0.0364(13) Uani d . 1 . . N
C224 -0.0596(6) 0.4961(2) 0.5996(7) 0.0408(17) Uani d . 1 . . C
H224 0.0041 0.4725 0.6172 0.061 Uiso calc R 1 . . H
C225 -0.1978(7) 0.4886(2) 0.5064(7) 0.0421(17) Uani d . 1 . . C
H225 -0.2261 0.4604 0.4638 0.063 Uiso calc R 1 . . H
S23 0.42289(16) 0.56932(6) 0.34739(16) 0.0428(4) Uani d . 1 . . S
C231 0.3752(6) 0.5613(2) 0.4762(6) 0.0378(16) Uani d . 1 . . C
C232 0.2885(7) 0.5933(2) 0.4859(7) 0.0417(17) Uani d . 1 . . C
H232 0.2569 0.618 0.4268 0.062 Uiso calc R 1 . . H
C233 0.2486(6) 0.5888(2) 0.5840(6) 0.0400(17) Uani d . 1 . . C
H233 0.1948 0.6118 0.5931 0.06 Uiso calc R 1 . . H
N23 0.2844(5) 0.5520(2) 0.6685(5) 0.0407(15) Uani d . 1 . . N
C234 0.3682(8) 0.5218(3) 0.6546(7) 0.051(2) Uani d . 1 . . C
H234 0.3962 0.4965 0.7113 0.076 Uiso calc R 1 . . H
C235 0.4159(7) 0.5250(2) 0.5641(7) 0.0485(19) Uani d . 1 . . C
H235 0.4758 0.5028 0.5615 0.073 Uiso calc R 1 . . H
S24 0.90391(16) 0.57190(7) 1.31516(17) 0.0463(5) Uani d D 1 . . S
C241 0.7272(6) 0.5626(2) 1.1887(6) 0.0404(17) Uani d D 1 . . C
C242 0.6851(7) 0.5267(2) 1.1022(7) 0.0467(19) Uani d D 1 . . C
H242 0.7492 0.5052 1.1043 0.07 Uiso calc R 1 . . H
C243 0.5437(7) 0.5229(3) 1.0099(7) 0.0493(19) Uani d D 1 . . C
H243 0.5152 0.4977 0.9528 0.074 Uiso calc R 1 . . H
N24 0.4467(5) 0.55291(19) 0.9982(5) 0.0393(14) Uani d D 1 . . N
C244 0.4914(6) 0.5876(2) 1.0827(7) 0.0411(17) Uani d D 1 . . C
H244 0.4256 0.6089 1.0776 0.062 Uiso calc R 1 . . H
C245 0.6306(7) 0.5948(2) 1.1794(7) 0.0478(18) Uani d D 1 . . C
H245 0.6569 0.6203 1.2352 0.072 Uiso calc R 1 . . H
N25 0.2434(6) 0.4713(2) 0.8330(6) 0.0453(15) Uani d . 1 . . N
C251 0.3047(6) 0.4377(2) 0.8342(6) 0.0369(15) Uani d . 1 . . C
S251 0.3847(2) 0.39197(7) 0.8345(2) 0.0726(6) Uani d . 1 . . S
N26 0.1877(6) 0.6168(2) 0.8301(6) 0.0459(15) Uani d . 1 . . N
C261 0.1842(8) 0.6560(3) 0.8177(7) 0.060(2) Uani d . 1 . . C
S261 0.1824(6) 0.71111(11) 0.8058(4) 0.185(2) Uani d . 1 . . S
S1 0.1750(11) 0.1694(4) 0.0023(10) 0.227(6) Uani d PDU 0.5 A 1 S
C11 0.271(2) 0.2037(9) -0.054(3) 0.108(6) Uani d PDU 0.5 A 1 C
C12 0.186(2) 0.2326(8) -0.149(2) 0.118(6) Uani d PDU 0.5 A 1 C
H12 0.0893 0.2336 -0.1868 0.177 Uiso calc PR 0.5 A 1 H
C13 0.271(2) 0.2621(8) -0.183(2) 0.113(7) Uani d PDU 0.5 A 1 C
H13 0.2315 0.2895 -0.2261 0.17 Uiso calc PR 0.5 A 1 H
N1 0.404(2) 0.2529(9) -0.157(3) 0.176(9) Uani d PDU 0.5 A 1 N
C14 0.465(2) 0.2177(9) -0.094(3) 0.148(9) Uani d PDU 0.5 A 1 C
H14 0.5423 0.2061 -0.0994 0.222 Uiso calc PR 0.5 A 1 H
C15 0.410(2) 0.1947(12) -0.010(4) 0.145(8) Uani d PDU 0.5 A 1 C
H15 0.4643 0.1763 0.0637 0.217 Uiso calc PR 0.5 A 1 H
S2 0.3212(10) 0.1308(2) 0.1511(13) 0.189(6) Uani d PDU 0.5 A 1 S
C21 0.308(2) 0.1608(6) 0.2846(18) 0.130(5) Uani d PDU 0.5 A 1 C
C22 0.414(2) 0.1756(7) 0.400(2) 0.164(8) Uani d PDU 0.5 A 1 C
H22 0.5063 0.1709 0.421 0.247 Uiso calc PR 0.5 A 1 H
C23 0.378(3) 0.1994(13) 0.493(3) 0.187(11) Uani d PDU 0.5 A 1 C
H23 0.4465 0.2094 0.5768 0.28 Uiso calc PR 0.5 A 1 H
N2 0.236(3) 0.2068(9) 0.451(2) 0.179(9) Uani d PDU 0.5 A 1 N
C24 0.155(3) 0.1895(8) 0.344(3) 0.145(7) Uani d PDU 0.5 A 1 C
H24 0.0662 0.185 0.3338 0.218 Uiso calc PR 0.5 A 1 H
C25 0.170(2) 0.1738(8) 0.226(2) 0.123(6) Uani d PDU 0.5 A 1 C
H25 0.1025 0.173 0.1362 0.185 Uiso calc PR 0.5 A 1 H
S3 0.4547(12) 0.1629(4) 0.1448(11) 0.210(4) Uani d PDU 0.5 B 2 S
C31 0.344(3) 0.1915(14) -0.006(4) 0.170(12) Uani d PDU 0.5 B 2 C
C32 0.205(3) 0.1955(13) -0.070(3) 0.192(11) Uani d PDU 0.5 B 2 C
H32 0.1512 0.1893 -0.0289 0.287 Uiso calc PR 0.5 B 2 H
C33 0.144(3) 0.2102(11) -0.209(3) 0.222(14) Uani d PDU 0.5 B 2 C
H33 0.0541 0.2017 -0.2716 0.332 Uiso calc PR 0.5 B 2 H
N3 0.229(3) 0.2383(10) -0.243(2) 0.222(13) Uani d PDU 0.5 B 2 N
C34 0.326(3) 0.2534(9) -0.134(3) 0.136(8) Uani d PDU 0.5 B 2 C
H34 0.3331 0.2845 -0.1141 0.204 Uiso calc PR 0.5 B 2 H
C35 0.428(3) 0.2206(12) -0.038(3) 0.198(14) Uani d PDU 0.5 B 2 C
H35 0.5238 0.2193 -0.0068 0.297 Uiso calc PR 0.5 B 2 H
S4 0.290(2) 0.1373(9) 0.1615(17) 0.516(19) Uani d PDU 0.5 B 2 S
C41 0.343(4) 0.1787(15) 0.292(4) 0.326(14) Uani d PDU 0.5 B 2 C
C42 0.483(4) 0.1855(18) 0.363(4) 0.314(16) Uani d PDU 0.5 B 2 C
H42 0.5466 0.1818 0.3317 0.471 Uiso calc PR 0.5 B 2 H
C43 0.515(4) 0.199(2) 0.498(4) 0.316(17) Uani d PDU 0.5 B 2 C
H43 0.6076 0.2073 0.5553 0.474 Uiso calc PR 0.5 B 2 H
N4 0.424(4) 0.202(2) 0.549(4) 0.309(18) Uani d PDU 0.5 B 2 N
C44 0.304(5) 0.185(2) 0.481(4) 0.317(17) Uani d PDU 0.5 B 2 C
H44 0.2536 0.176 0.5234 0.475 Uiso calc PR 0.5 B 2 H
C45 0.243(4) 0.179(2) 0.335(4) 0.332(16) Uani d PDU 0.5 B 2 C
H45 0.148 0.1766 0.2771 0.498 Uiso calc PR 0.5 B 2 H
O1W 0.419(3) 0.2022(7) 0.683(3) 0.41(3) Uani d PDU 0.5 C 3 O
O2W 0.198(3) 0.1977(10) 0.553(3) 0.37(3) Uani d PDU 0.5 D 4 O
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 0 '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'
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'
O O 0.0106 0.006 '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_3
N15 Mn1 N16 178.5(2) .
N15 Mn1 N12 89.5(2) .
N16 Mn1 N12 89.5(2) .
N15 Mn1 N13 89.6(2) .
N16 Mn1 N13 89.40(19) .
N12 Mn1 N13 90.46(17) .
N15 Mn1 N11 90.3(2) .
N16 Mn1 N11 90.8(2) .
N12 Mn1 N11 89.63(18) .
N13 Mn1 N11 179.8(2) .
N15 Mn1 N14 90.5(2) .
N16 Mn1 N14 90.6(2) .
N12 Mn1 N14 179.7(2) .
N13 Mn1 N14 89.28(17) .
N11 Mn1 N14 90.63(17) .
C111 S11 S12 105.5(2) 1_455
C115 C111 C112 118.1(6) .
C115 C111 S11 117.2(5) .
C112 C111 S11 124.6(5) .
C113 C112 C111 119.1(6) .
C113 C112 H112 120.5 .
C111 C112 H112 120.5 .
N11 C113 C112 124.1(6) .
N11 C113 H113 118 .
C112 C113 H113 118 .
C114 N11 C113 115.9(5) .
C114 N11 Mn1 123.6(4) .
C113 N11 Mn1 120.4(4) .
N11 C114 C115 123.9(6) .
N11 C114 H114 118 .
C115 C114 H114 118 .
C111 C115 C114 118.9(6) .
C111 C115 H115 120.6 .
C114 C115 H115 120.6 .
C121 S12 S11 104.6(2) 1_655
C122 C121 C125 118.5(6) .
C122 C121 S12 124.7(5) .
C125 C121 S12 116.8(5) .
C123 C122 C121 118.5(6) .
C123 C122 H122 120.8 .
C121 C122 H122 120.8 .
N12 C123 C122 124.7(7) .
N12 C123 H123 117.6 .
C122 C123 H123 117.6 .
C123 N12 C124 115.0(5) .
C123 N12 Mn1 120.1(4) .
C124 N12 Mn1 124.9(4) .
N12 C124 C125 124.8(6) .
N12 C124 H124 117.6 .
C125 C124 H124 117.6 .
C124 C125 C121 118.4(6) .
C124 C125 H125 120.8 .
C121 C125 H125 120.8 .
C131 S13 S14 104.3(2) 1_655
C132 C131 C135 117.8(6) .
C132 C131 S13 125.1(5) .
C135 C131 S13 117.1(5) .
C131 C132 C133 118.9(6) .
C131 C132 H132 120.5 .
C133 C132 H132 120.5 .
N13 C133 C132 124.2(6) .
N13 C133 H133 117.9 .
C132 C133 H133 117.9 .
C134 N13 C133 115.5(5) .
C134 N13 Mn1 124.7(4) .
C133 N13 Mn1 119.9(4) .
N13 C134 C135 124.9(6) .
N13 C134 H134 117.6 .
C135 C134 H134 117.6 .
C134 C135 C131 118.8(6) .
C134 C135 H135 120.6 .
C131 C135 H135 120.6 .
C141 S14 S13 105.2(2) 1_455
C145 C141 C142 117.4(6) .
C145 C141 S14 117.6(5) .
C142 C141 S14 125.0(5) .
C143 C142 C141 117.4(6) .
C143 C142 H142 121.3 .
C141 C142 H142 121.3 .
N14 C143 C142 125.7(6) .
N14 C143 H143 117.2 .
C142 C143 H143 117.2 .
C144 N14 C143 115.6(5) .
C144 N14 Mn1 123.7(4) .
C143 N14 Mn1 120.6(4) .
N14 C144 C145 123.6(6) .
N14 C144 H144 118.2 .
C145 C144 H144 118.2 .
C141 C145 C144 120.2(6) .
C141 C145 H145 119.9 .
C144 C145 H145 119.9 .
C151 N15 Mn1 145.8(5) .
N15 C151 S151 178.4(6) .
C161 N16 Mn1 170.1(6) .
N16 C161 S161 179.3(7) .
N26 Mn2 N25 179.2(2) .
N26 Mn2 N21 91.1(2) .
N25 Mn2 N21 89.5(2) .
N26 Mn2 N22 90.4(2) .
N25 Mn2 N22 89.3(2) .
N21 Mn2 N22 91.67(18) .
N26 Mn2 N24 89.8(2) .
N25 Mn2 N24 90.5(2) .
N21 Mn2 N24 89.21(18) .
N22 Mn2 N24 179.11(18) .
N26 Mn2 N23 89.4(2) .
N25 Mn2 N23 89.9(2) .
N21 Mn2 N23 178.9(2) .
N22 Mn2 N23 89.25(18) .
N24 Mn2 N23 89.87(18) .
C211 S21 S24 104.9(2) 1_455
C215 C211 C212 118.5(6) .
C215 C211 S21 124.5(5) .
C212 C211 S21 116.9(5) .
C211 C212 C213 119.7(6) .
C211 C212 H212 120.2 .
C213 C212 H212 120.2 .
N21 C213 C212 122.9(6) .
N21 C213 H213 118.6 .
C212 C213 H213 118.6 .
C214 N21 C213 115.6(5) .
C214 N21 Mn2 122.2(4) .
C213 N21 Mn2 122.1(4) .
N21 C214 C215 124.8(7) .
N21 C214 H214 117.6 .
C215 C214 H214 117.6 .
C211 C215 C214 118.6(6) .
C211 C215 H215 120.7 .
C214 C215 H215 120.7 .
C221 S22 S23 105.1(2) 1_455
C222 C221 C225 118.0(6) .
C222 C221 S22 125.1(5) .
C225 C221 S22 116.9(5) .
C223 C222 C221 119.5(6) .
C223 C222 H222 120.3 .
C221 C222 H222 120.3 .
C222 C223 N22 124.4(7) .
C222 C223 H223 117.8 .
N22 C223 H223 117.8 .
C224 N22 C223 115.7(6) .
C224 N22 Mn2 121.7(4) .
C223 N22 Mn2 122.4(4) .
N22 C224 C225 123.3(6) .
N22 C224 H224 118.4 .
C225 C224 H224 118.4 .
C221 C225 C224 119.1(6) .
C221 C225 H225 120.5 .
C224 C225 H225 120.5 .
C231 S23 S22 104.4(2) 1_655
C232 C231 C235 117.7(6) .
C232 C231 S23 117.1(5) .
C235 C231 S23 125.1(5) .
C231 C232 C233 119.5(6) .
C231 C232 H232 120.3 .
C233 C232 H232 120.3 .
N23 C233 C232 123.1(6) .
N23 C233 H233 118.4 .
C232 C233 H233 118.4 .
C234 N23 C233 114.9(5) .
C234 N23 Mn2 122.0(5) .
C233 N23 Mn2 123.0(4) .
N23 C234 C235 125.1(7) .
N23 C234 H234 117.5 .
C235 C234 H234 117.5 .
C234 C235 C231 119.6(7) .
C234 C235 H235 120.2 .
C231 C235 H235 120.2 .
C241 S24 S21 104.3(2) 1_655
C242 C241 C245 119.4(6) .
C242 C241 S24 124.0(5) .
C245 C241 S24 116.6(5) .
C241 C242 C243 118.3(6) .
C241 C242 H242 120.8 .
C243 C242 H242 120.8 .
N24 C243 C242 124.3(6) .
N24 C243 H243 117.8 .
C242 C243 H243 117.8 .
C244 N24 C243 115.7(5) .
C244 N24 Mn2 123.5(4) .
C243 N24 Mn2 120.8(4) .
N24 C244 C245 124.8(6) .
N24 C244 H244 117.6 .
C245 C244 H244 117.6 .
C241 C245 C244 117.4(6) .
C241 C245 H245 121.3 .
C244 C245 H245 121.3 .
C251 N25 Mn2 154.1(5) .
N25 C251 S251 179.0(6) .
C261 N26 Mn2 169.3(6) .
N26 C261 S261 178.1(8) .
C11 S1 S2 104.5(10) .
C12 C11 C15 129.3(17) .
C12 C11 S1 110.3(15) .
C15 C11 S1 119.9(18) .
C11 C12 C13 107.9(17) .
C11 C12 H12 126 .
C13 C12 H12 126 .
N1 C13 C12 125.1(19) .
N1 C13 H13 117.4 .
C12 C13 H13 117.4 .
C14 N1 C13 121(2) .
N1 C14 C15 117.4(19) .
N1 C14 H14 121.3 .
C15 C14 H14 121.3 .
C11 C15 C14 112.9(17) .
C11 C15 H15 123.5 .
C14 C15 H15 123.5 .
C21 S2 S1 94.8(7) .
C22 C21 C25 127.8(18) .
C22 C21 S2 127.0(17) .
C25 C21 S2 103.7(14) .
C21 C22 C23 117.4(19) .
C21 C22 H22 121.3 .
C23 C22 H22 121.3 .
N2 C23 C22 117.4(19) .
N2 C23 H23 121.3 .
C22 C23 H23 121.3 .
C24 N2 C23 115(2) .
N2 C24 C25 134(2) .
N2 C24 H24 113.2 .
C25 C24 H24 113.2 .
C21 C25 C24 102.3(17) .
C21 C25 H25 128.9 .
C24 C25 H25 128.9 .
C31 S3 S4 92.4(12) .
C32 C31 C35 120.3(19) .
C32 C31 S3 130(2) .
C35 C31 S3 108.1(18) .
C31 C32 C33 116(2) .
C31 C32 H32 122 .
C33 C32 H32 122 .
N3 C33 C32 116(2) .
N3 C33 H33 121.8 .
C32 C33 H33 121.8 .
C34 N3 C33 106(2) .
N3 C34 C35 119(2) .
N3 C34 H34 120.7 .
C35 C34 H34 120.7 .
C31 C35 C34 103.3(19) .
C31 C35 H35 128.4 .
C34 C35 H35 128.4 .
C41 S4 S3 82.8(14) .
C42 C41 C45 129(2) .
C42 C41 S4 115(2) .
C45 C41 S4 108(2) .
C41 C42 C43 108(2) .
C41 C42 H42 125.9 .
C43 C42 H42 125.9 .
N4 C43 C42 127(2) .
N4 C43 H43 116.6 .
C42 C43 H43 116.6 .
C44 N4 C43 117(3) .
N4 C44 C45 121(3) .
N4 C44 H44 119.4 .
C45 C44 H44 119.4 .
C41 C45 C44 113(2) .
C41 C45 H45 123.6 .
C44 C45 H45 123.6 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Mn1 N15 . 2.148(6)
Mn1 N16 . 2.158(6)
Mn1 N12 . 2.310(5)
Mn1 N13 . 2.320(5)
Mn1 N11 . 2.321(5)
Mn1 N14 . 2.328(5)
S11 C111 . 1.784(6)
S11 S12 1_455 2.026(3)
C111 C115 . 1.369(9)
C111 C112 . 1.376(8)
C112 C113 . 1.360(8)
C112 H112 . 0.93
C113 N11 . 1.336(8)
C113 H113 . 0.93
N11 C114 . 1.333(8)
C114 C115 . 1.372(8)
C114 H114 . 0.93
C115 H115 . 0.93
S12 C121 . 1.775(7)
S12 S11 1_655 2.026(3)
C121 C122 . 1.382(9)
C121 C125 . 1.395(9)
C122 C123 . 1.365(9)
C122 H122 . 0.93
C123 N12 . 1.350(8)
C123 H123 . 0.93
N12 C124 . 1.352(8)
C124 C125 . 1.357(9)
C124 H124 . 0.93
C125 H125 . 0.93
S13 C131 . 1.763(6)
S13 S14 1_655 2.028(2)
C131 C132 . 1.346(8)
C131 C135 . 1.395(9)
C132 C133 . 1.392(8)
C132 H132 . 0.93
C133 N13 . 1.343(8)
C133 H133 . 0.93
N13 C134 . 1.305(8)
C134 C135 . 1.377(9)
C134 H134 . 0.93
C135 H135 . 0.93
S14 C141 . 1.765(6)
S14 S13 1_455 2.028(2)
C141 C145 . 1.373(8)
C141 C142 . 1.392(8)
C142 C143 . 1.374(9)
C142 H142 . 0.93
C143 N14 . 1.334(8)
C143 H143 . 0.93
N14 C144 . 1.317(8)
C144 C145 . 1.374(9)
C144 H144 . 0.93
C145 H145 . 0.93
N15 C151 . 1.162(8)
C151 S151 . 1.610(7)
N16 C161 . 1.132(8)
C161 S161 . 1.618(9)
Mn2 N26 . 2.139(7)
Mn2 N25 . 2.153(6)
Mn2 N21 . 2.293(5)
Mn2 N22 . 2.315(5)
Mn2 N24 . 2.324(5)
Mn2 N23 . 2.325(5)
S21 C211 . 1.790(6)
S21 S24 1_455 2.029(3)
C211 C215 . 1.363(9)
C211 C212 . 1.365(9)
C212 C213 . 1.386(8)
C212 H212 . 0.93
C213 N21 . 1.343(8)
C213 H213 . 0.93
N21 C214 . 1.338(8)
C214 C215 . 1.374(8)
C214 H214 . 0.93
C215 H215 . 0.93
S22 C221 . 1.784(6)
S22 S23 1_455 2.023(3)
C221 C222 . 1.370(9)
C221 C225 . 1.382(8)
C222 C223 . 1.350(9)
C222 H222 . 0.93
C223 N22 . 1.352(8)
C223 H223 . 0.93
N22 C224 . 1.337(8)
C224 C225 . 1.383(9)
C224 H224 . 0.93
C225 H225 . 0.93
S23 C231 . 1.783(6)
S23 S22 1_655 2.023(3)
C231 C232 . 1.370(9)
C231 C235 . 1.376(9)
C232 C233 . 1.380(8)
C232 H232 . 0.93
C233 N23 . 1.366(8)
C233 H233 . 0.93
N23 C234 . 1.333(8)
C234 C235 . 1.355(9)
C234 H234 . 0.93
C235 H235 . 0.93
S24 C241 . 1.789(6)
S24 S21 1_655 2.029(3)
C241 C242 . 1.357(9)
C241 C245 . 1.377(9)
C242 C243 . 1.393(9)
C242 H242 . 0.93
C243 N24 . 1.329(8)
C243 H243 . 0.93
N24 C244 . 1.318(8)
C244 C245 . 1.399(9)
C244 H244 . 0.93
C245 H245 . 0.93
N25 C251 . 1.184(8)
C251 S251 . 1.594(7)
N26 C261 . 1.151(9)
C261 S261 . 1.614(9)
S1 C11 . 1.772(16)
S1 S2 . 2.021(5)
C11 C12 . 1.333(18)
C11 C15 . 1.375(17)
C12 C13 . 1.443(19)
C12 H12 . 0.93
C13 N1 . 1.361(18)
C13 H13 . 0.93
N1 C14 . 1.246(18)
C14 C15 . 1.508(19)
C14 H14 . 0.93
C15 H15 . 0.93
S2 C21 . 1.810(16)
C21 C22 . 1.338(17)
C21 C25 . 1.379(16)
C22 C23 . 1.462(19)
C22 H22 . 0.93
C23 N2 . 1.403(19)
C23 H23 . 0.93
N2 C24 . 1.215(17)
C24 C25 . 1.489(18)
C24 H24 . 0.93
C25 H25 . 0.93
S3 C31 . 1.758(17)
S3 S4 . 2.030(5)
C31 C32 . 1.337(18)
C31 C35 . 1.415(18)
C32 C33 . 1.44(2)
C32 H32 . 0.93
C33 N3 . 1.422(19)
C33 H33 . 0.93
N3 C34 . 1.261(19)
C34 C35 . 1.475(19)
C34 H34 . 0.93
C35 H35 . 0.93
S4 C41 . 1.780(19)
C41 C42 . 1.350(19)
C41 C45 . 1.387(18)
C42 C43 . 1.45(2)
C42 H42 . 0.93
C43 N4 . 1.376(19)
C43 H43 . 0.93
N4 C44 . 1.26(2)
C44 C45 . 1.47(2)
C44 H44 . 0.93
C45 H45 . 0.93
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
_geom_torsion_site_symmetry_1
S12 S11 C111 C115 178.9(4) 1_455
S12 S11 C111 C112 0.0(6) 1_455
C115 C111 C112 C113 1.0(9) .
S11 C111 C112 C113 180.0(5) .
C111 C112 C113 N11 -0.9(10) .
C112 C113 N11 C114 -0.5(9) .
C112 C113 N11 Mn1 -177.1(5) .
N15 Mn1 N11 C114 -12.8(5) .
N16 Mn1 N11 C114 166.2(5) .
N12 Mn1 N11 C114 76.7(5) .
N14 Mn1 N11 C114 -103.2(5) .
N15 Mn1 N11 C113 163.7(5) .
N16 Mn1 N11 C113 -17.4(5) .
N12 Mn1 N11 C113 -106.9(5) .
N14 Mn1 N11 C113 73.2(5) .
C113 N11 C114 C115 1.7(9) .
Mn1 N11 C114 C115 178.3(5) .
C112 C111 C115 C114 0.1(9) .
S11 C111 C115 C114 -178.9(5) .
N11 C114 C115 C111 -1.6(10) .
S11 S12 C121 C122 3.8(6) 1_655
S11 S12 C121 C125 -173.7(5) 1_655
C125 C121 C122 C123 -0.6(10) .
S12 C121 C122 C123 -178.2(5) .
C121 C122 C123 N12 -0.5(11) .
C122 C123 N12 C124 -0.3(10) .
C122 C123 N12 Mn1 -177.8(5) .
N15 Mn1 N12 C123 -23.3(5) .
N16 Mn1 N12 C123 155.6(5) .
N13 Mn1 N12 C123 66.2(5) .
N11 Mn1 N12 C123 -113.6(5) .
N15 Mn1 N12 C124 159.5(5) .
N16 Mn1 N12 C124 -21.6(5) .
N13 Mn1 N12 C124 -111.0(5) .
N11 Mn1 N12 C124 69.2(5) .
C123 N12 C124 C125 2.4(10) .
Mn1 N12 C124 C125 179.7(5) .
N12 C124 C125 C121 -3.5(10) .
C122 C121 C125 C124 2.5(9) .
S12 C121 C125 C124 -179.8(5) .
S14 S13 C131 C132 -1.2(6) 1_655
S14 S13 C131 C135 177.8(4) 1_655
C135 C131 C132 C133 1.2(9) .
S13 C131 C132 C133 -179.8(5) .
C131 C132 C133 N13 -0.7(11) .
C132 C133 N13 C134 0.7(10) .
C132 C133 N13 Mn1 179.1(5) .
N15 Mn1 N13 C134 -161.4(5) .
N16 Mn1 N13 C134 19.7(5) .
N12 Mn1 N13 C134 109.2(5) .
N14 Mn1 N13 C134 -70.9(5) .
N15 Mn1 N13 C133 20.4(5) .
N16 Mn1 N13 C133 -158.5(5) .
N12 Mn1 N13 C133 -69.0(5) .
N14 Mn1 N13 C133 110.9(5) .
C133 N13 C134 C135 -1.4(10) .
Mn1 N13 C134 C135 -179.6(5) .
N13 C134 C135 C131 2.0(10) .
C132 C131 C135 C134 -1.8(9) .
S13 C131 C135 C134 179.1(5) .
S13 S14 C141 C145 176.4(4) 1_455
S13 S14 C141 C142 -2.9(6) 1_455
C145 C141 C142 C143 1.7(9) .
S14 C141 C142 C143 -179.0(5) .
C141 C142 C143 N14 -1.3(10) .
C142 C143 N14 C144 0.6(9) .
C142 C143 N14 Mn1 177.9(5) .
N15 Mn1 N14 C144 17.8(5) .
N16 Mn1 N14 C144 -161.2(5) .
N13 Mn1 N14 C144 -71.8(5) .
N11 Mn1 N14 C144 108.1(5) .
N15 Mn1 N14 C143 -159.2(5) .
N16 Mn1 N14 C143 21.8(5) .
N13 Mn1 N14 C143 111.2(5) .
N11 Mn1 N14 C143 -69.0(5) .
C143 N14 C144 C145 -0.5(9) .
Mn1 N14 C144 C145 -177.7(5) .
C142 C141 C145 C144 -1.6(9) .
S14 C141 C145 C144 179.1(5) .
N14 C144 C145 C141 1.0(10) .
N12 Mn1 N15 C151 -137.0(9) .
N13 Mn1 N15 C151 132.5(9) .
N11 Mn1 N15 C151 -47.4(9) .
N14 Mn1 N15 C151 43.2(9) .
S24 S21 C211 C215 5.7(6) 1_455
S24 S21 C211 C212 -176.5(5) 1_455
C215 C211 C212 C213 -0.6(10) .
S21 C211 C212 C213 -178.6(5) .
C211 C212 C213 N21 0.6(10) .
C212 C213 N21 C214 -0.3(9) .
C212 C213 N21 Mn2 -176.1(5) .
N26 Mn2 N21 C214 14.8(5) .
N25 Mn2 N21 C214 -164.9(5) .
N22 Mn2 N21 C214 -75.6(5) .
N24 Mn2 N21 C214 104.6(5) .
N26 Mn2 N21 C213 -169.7(5) .
N25 Mn2 N21 C213 10.6(5) .
N22 Mn2 N21 C213 99.9(5) .
N24 Mn2 N21 C213 -79.9(5) .
C213 N21 C214 C215 0.0(9) .
Mn2 N21 C214 C215 175.8(5) .
C212 C211 C215 C214 0.4(10) .
S21 C211 C215 C214 178.2(5) .
N21 C214 C215 C211 -0.1(10) .
S23 S22 C221 C222 -2.2(6) 1_455
S23 S22 C221 C225 177.1(4) 1_455
C225 C221 C222 C223 1.4(10) .
S22 C221 C222 C223 -179.2(5) .
C221 C222 C223 N22 -0.6(10) .
C222 C223 N22 C224 0.0(9) .
C222 C223 N22 Mn2 -175.2(5) .
N26 Mn2 N22 C224 167.4(5) .
N25 Mn2 N22 C224 -11.9(5) .
N21 Mn2 N22 C224 -101.5(5) .
N23 Mn2 N22 C224 77.9(5) .
N26 Mn2 N22 C223 -17.6(5) .
N25 Mn2 N22 C223 163.0(5) .
N21 Mn2 N22 C223 73.5(5) .
N23 Mn2 N22 C223 -107.1(5) .
C223 N22 C224 C225 -0.3(9) .
Mn2 N22 C224 C225 175.0(5) .
C222 C221 C225 C224 -1.6(9) .
S22 C221 C225 C224 179.0(5) .
N22 C224 C225 C221 1.1(10) .
S22 S23 C231 C232 -173.8(4) 1_655
S22 S23 C231 C235 4.6(6) 1_655
C235 C231 C232 C233 1.6(9) .
S23 C231 C232 C233 -179.9(5) .
C231 C232 C233 N23 -4.1(10) .
C232 C233 N23 C234 3.8(9) .
C232 C233 N23 Mn2 -179.7(5) .
N26 Mn2 N23 C234 153.9(5) .
N25 Mn2 N23 C234 -26.5(5) .
N22 Mn2 N23 C234 -115.8(5) .
N24 Mn2 N23 C234 64.1(5) .
N26 Mn2 N23 C233 -22.5(5) .
N25 Mn2 N23 C233 157.2(5) .
N22 Mn2 N23 C233 67.9(5) .
N24 Mn2 N23 C233 -112.3(5) .
C233 N23 C234 C235 -1.0(10) .
Mn2 N23 C234 C235 -177.7(5) .
N23 C234 C235 C231 -1.3(11) .
C232 C231 C235 C234 1.0(10) .
S23 C231 C235 C234 -177.4(5) .
S21 S24 C241 C242 -7.9(6) 1_655
S21 S24 C241 C245 173.3(5) 1_655
C245 C241 C242 C243 -2.5(10) .
S24 C241 C242 C243 178.8(5) .
C241 C242 C243 N24 2.0(11) .
C242 C243 N24 C244 -1.1(10) .
C242 C243 N24 Mn2 177.0(5) .
N26 Mn2 N24 C244 26.1(5) .
N25 Mn2 N24 C244 -154.6(5) .
N21 Mn2 N24 C244 -65.0(5) .
N23 Mn2 N24 C244 115.6(5) .
N26 Mn2 N24 C243 -151.8(5) .
N25 Mn2 N24 C243 27.5(5) .
N21 Mn2 N24 C243 117.0(5) .
N23 Mn2 N24 C243 -62.4(5) .
C243 N24 C244 C245 0.9(10) .
Mn2 N24 C244 C245 -177.1(5) .
C242 C241 C245 C244 2.3(10) .
S24 C241 C245 C244 -178.9(5) .
N24 C244 C245 C241 -1.6(10) .
N21 Mn2 N25 C251 -133.0(11) .
N22 Mn2 N25 C251 135.3(11) .
N24 Mn2 N25 C251 -43.8(11) .
N23 Mn2 N25 C251 46.1(11) .
N21 Mn2 N26 C261 165(3) .
N22 Mn2 N26 C261 -103(3) .
N24 Mn2 N26 C261 76(3) .
N23 Mn2 N26 C261 -14(3) .
S2 S1 C11 C12 -177.1(18) .
S2 S1 C11 C15 10(3) .
C15 C11 C12 C13 -13(4) .
S1 C11 C12 C13 175.4(18) .
C11 C12 C13 N1 19(4) .
C12 C13 N1 C14 -3(5) .
C13 N1 C14 C15 -20(5) .
C12 C11 C15 C14 -7(5) .
S1 C11 C15 C14 164(2) .
N1 C14 C15 C11 25(5) .
C11 S1 S2 C21 108.2(13) .
S1 S2 C21 C22 -134.1(19) .
S1 S2 C21 C25 32.3(15) .
C25 C21 C22 C23 16(4) .
S2 C21 C22 C23 179(2) .
C21 C22 C23 N2 -3(4) .
C22 C23 N2 C24 5(5) .
C23 N2 C24 C25 -22(5) .
C22 C21 C25 C24 -25(3) .
S2 C21 C25 C24 168.8(13) .
N2 C24 C25 C21 30(4) .
S4 S3 C31 C32 4(5) .
S4 S3 C31 C35 171(3) .
C35 C31 C32 C33 32(6) .
S3 C31 C32 C33 -163(4) .
C31 C32 C33 N3 -29(5) .
C32 C33 N3 C34 -17(4) .
C33 N3 C34 C35 65(4) .
C32 C31 C35 C34 7(5) .
S3 C31 C35 C34 -161(3) .
N3 C34 C35 C31 -62(4) .
C31 S3 S4 C41 -107(2) .
S3 S4 C41 C42 -35(4) .
S3 S4 C41 C45 173(4) .
C45 C41 C42 C43 -6(8) .
S4 C41 C42 C43 -151(4) .
C41 C42 C43 N4 4(10) .
C42 C43 N4 C44 11(11) .
C43 N4 C44 C45 -24(11) .
C42 C41 C45 C44 -5(9) .
S4 C41 C45 C44 142(5) .
N4 C44 C45 C41 22(10) .
