#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:53:07 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179133 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/95/4309557.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_4309557
loop_
_publ_author_name
'Chien-Ming Lee'
'Chien-Hong Chen'
'Hao-Wen Chen'
'Jo-Lu Hsu'
'Gene-Hsiang Lee'
'Wen-Feng Liaw'
_publ_section_title
;
Nitrosylated Iron-Thiolate-Sulfinate Complexes with
{Fe(NO)}6/7 Electronic Cores: Relevance to the Transformation between the
Active and Inactive NO-Bound Forms of Iron-Containing Nitrile Hydratases
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6670
_journal_page_last               6679
_journal_paper_doi               10.1021/ic050108l
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C50 H42 Fe N2 O3 P2 S4'
_chemical_formula_weight         964.89
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.6787(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.7350(3)
_cell_length_b                   11.9001(2)
_cell_length_c                   26.7468(5)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.00
_cell_volume                     4575.64(15)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(1)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω 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  0.0716
_diffrn_reflns_av_sigmaI/netI    0.0896
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            43009
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.46
_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.848
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.401
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2000
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.324
_refine_diff_density_min         -0.665
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       0.0018(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     560
_refine_ls_number_reflns         10496
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.1440
_refine_ls_R_factor_gt           0.0810
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0946P)²+10.9594P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2041
_refine_ls_wR_factor_ref         0.2330
_reflns_number_gt                6254
_reflns_number_total             10496
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050108lsi20050124_032138.cif
_cod_data_source_block           ic10506
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4309557
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe Fe 0.50599(6) 0.38958(7) 0.22476(3) 0.0434(3) Uani 1 1 d . . .
S1 S 0.46412(11) 0.22371(13) 0.24841(6) 0.0516(4) Uani 1 1 d . . .
S2 S 0.64960(11) 0.35009(13) 0.26179(6) 0.0505(4) Uani 1 1 d . . .
S3 S 0.54662(13) 0.57243(14) 0.24312(8) 0.0644(5) Uani 1 1 d . . .
S4 S 0.36179(12) 0.44454(15) 0.22669(6) 0.0545(4) Uani 1 1 d . . .
O1 O 0.5083(4) 0.3800(4) 0.12130(16) 0.0686(13) Uani 1 1 d . . .
O2 O 0.3513(4) 0.4505(5) 0.2783(2) 0.0829(15) Uani 1 1 d . . .
O3 O 0.2943(4) 0.3942(5) 0.1891(2) 0.0919(18) Uani 1 1 d . . .
N1 N 0.5019(4) 0.3886(4) 0.16365(19) 0.0487(12) Uani 1 1 d . . .
C1 C 0.5670(4) 0.1531(5) 0.2731(2) 0.0447(14) Uani 1 1 d . . .
C2 C 0.5674(5) 0.0372(5) 0.2863(2) 0.0542(16) Uani 1 1 d . . .
H2A H 0.5107 -0.0035 0.2817 0.065 Uiso 1 1 calc R . .
C3 C 0.6524(5) -0.0163(5) 0.3064(2) 0.0538(16) Uani 1 1 d . . .
C4 C 0.7353(5) 0.0443(6) 0.3132(2) 0.0599(17) Uani 1 1 d . . .
H4A H 0.7926 0.0078 0.3272 0.072 Uiso 1 1 calc R . .
C5 C 0.7355(5) 0.1544(5) 0.3002(2) 0.0538(16) Uani 1 1 d . . .
H5A H 0.7928 0.1939 0.3050 0.065 Uiso 1 1 calc R . .
C6 C 0.6511(4) 0.2109(5) 0.2795(2) 0.0465(14) Uani 1 1 d . . .
C7 C 0.6551(5) -0.1414(6) 0.3167(3) 0.0674(19) Uani 1 1 d . . .
H7A H 0.7195 -0.1649 0.3305 0.101 Uiso 1 1 calc R . .
H7B H 0.6303 -0.1818 0.2846 0.101 Uiso 1 1 calc R . .
H7C H 0.6172 -0.1586 0.3416 0.101 Uiso 1 1 calc R . .
C8 C 0.4413(6) 0.6442(6) 0.2189(2) 0.0610(19) Uani 1 1 d . . .
C9 C 0.4396(6) 0.7617(6) 0.2095(2) 0.0643(19) Uani 1 1 d . . .
H9A H 0.4962 0.8025 0.2136 0.077 Uiso 1 1 calc R . .
C10 C 0.3540(6) 0.8170(5) 0.1940(2) 0.0606(19) Uani 1 1 d . . .
C11 C 0.2722(6) 0.7580(6) 0.1872(3) 0.074(2) Uani 1 1 d . . .
H11A H 0.2147 0.7967 0.1771 0.089 Uiso 1 1 calc R . .
C12 C 0.2723(6) 0.6434(6) 0.1948(3) 0.073(2) Uani 1 1 d . . .
H12A H 0.2156 0.6027 0.1895 0.087 Uiso 1 1 calc R . .
C13 C 0.3578(5) 0.5882(6) 0.2103(2) 0.063(2) Uani 1 1 d . . .
C14 C 0.3494(7) 0.9416(6) 0.1858(3) 0.084(3) Uani 1 1 d . . .
H14A H 0.2842 0.9650 0.1752 0.126 Uiso 1 1 calc R . .
H14B H 0.3825 0.9616 0.1591 0.126 Uiso 1 1 calc R . .
H14C H 0.3784 0.9798 0.2178 0.126 Uiso 1 1 calc R . .
P1 P 0.72280(8) 0.09440(10) 0.01030(5) 0.0298(3) Uani 1 1 d . . .
P2 P 0.88890(8) 0.24438(11) 0.01369(5) 0.0306(3) Uani 1 1 d . . .
N2 N 0.8254(3) 0.1393(3) 0.01677(17) 0.0368(10) Uani 1 1 d . . .
C15 C 0.7037(3) -0.0189(4) -0.03519(19) 0.0328(11) Uani 1 1 d . . .
C16 C 0.7787(4) -0.0837(4) -0.0422(2) 0.0392(12) Uani 1 1 d . . .
H16A H 0.8394 -0.0692 -0.0224 0.047 Uiso 1 1 calc R . .
C17 C 0.7644(4) -0.1693(5) -0.0780(2) 0.0458(14) Uani 1 1 d . . .
H17A H 0.8156 -0.2134 -0.0828 0.055 Uiso 1 1 calc R . .
C18 C 0.6776(4) -0.1908(5) -0.1065(2) 0.0469(14) Uani 1 1 d . . .
H18A H 0.6690 -0.2478 -0.1320 0.056 Uiso 1 1 calc R . .
C19 C 0.6024(4) -0.1307(5) -0.0987(2) 0.0449(14) Uani 1 1 d . . .
H19A H 0.5417 -0.1485 -0.1176 0.054 Uiso 1 1 calc R . .
C20 C 0.6150(4) -0.0440(4) -0.0631(2) 0.0386(12) Uani 1 1 d . . .
H20A H 0.5631 -0.0019 -0.0579 0.046 Uiso 1 1 calc R . .
C21 C 0.7028(3) 0.0429(4) 0.07007(19) 0.0344(11) Uani 1 1 d . . .
C22 C 0.6414(4) -0.0459(5) 0.0720(2) 0.0427(13) Uani 1 1 d . . .
H22A H 0.6153 -0.0867 0.0417 0.051 Uiso 1 1 calc R . .
C23 C 0.6187(4) -0.0743(6) 0.1176(2) 0.0521(15) Uani 1 1 d . . .
H23A H 0.5771 -0.1347 0.1189 0.063 Uiso 1 1 calc R . .
C24 C 0.6561(4) -0.0155(6) 0.1613(2) 0.0545(16) Uani 1 1 d . . .
H24A H 0.6390 -0.0343 0.1925 0.065 Uiso 1 1 calc R . .
C25 C 0.7175(4) 0.0698(6) 0.1606(2) 0.0553(16) Uani 1 1 d . . .
H25A H 0.7444 0.1087 0.1912 0.066 Uiso 1 1 calc R . .
C26 C 0.7404(4) 0.0995(5) 0.1146(2) 0.0458(14) Uani 1 1 d . . .
H26A H 0.7825 0.1595 0.1139 0.055 Uiso 1 1 calc R . .
C27 C 0.6344(3) 0.1980(4) -0.01285(19) 0.0309(11) Uani 1 1 d . . .
C28 C 0.5756(3) 0.2384(4) 0.0175(2) 0.0365(12) Uani 1 1 d . . .
H28A H 0.5794 0.2087 0.0509 0.044 Uiso 1 1 calc R . .
C29 C 0.5114(4) 0.3223(5) -0.0012(2) 0.0458(14) Uani 1 1 d . . .
H29A H 0.4709 0.3494 0.0193 0.055 Uiso 1 1 calc R . .
C30 C 0.5063(4) 0.3665(5) -0.0498(2) 0.0428(13) Uani 1 1 d . . .
H30A H 0.4634 0.4248 -0.0623 0.051 Uiso 1 1 calc R . .
C31 C 0.5637(4) 0.3256(4) -0.0797(2) 0.0406(13) Uani 1 1 d . . .
H31A H 0.5596 0.3554 -0.1130 0.049 Uiso 1 1 calc R . .
C32 C 0.6270(4) 0.2416(4) -0.06175(19) 0.0356(11) Uani 1 1 d . . .
H32A H 0.6658 0.2135 -0.0830 0.043 Uiso 1 1 calc R . .
C33 C 0.8265(3) 0.3748(4) -0.0022(2) 0.0349(12) Uani 1 1 d . . .
C34 C 0.7840(4) 0.4234(5) 0.0337(2) 0.0488(14) Uani 1 1 d . . .
H34A H 0.7920 0.3916 0.0669 0.059 Uiso 1 1 calc R . .
C35 C 0.7301(5) 0.5181(5) 0.0211(3) 0.0604(18) Uani 1 1 d . . .
H35A H 0.7003 0.5513 0.0455 0.073 Uiso 1 1 calc R . .
C36 C 0.7195(4) 0.5648(5) -0.0269(3) 0.0569(17) Uani 1 1 d . . .
H36A H 0.6831 0.6309 -0.0351 0.068 Uiso 1 1 calc R . .
C37 C 0.7602(4) 0.5179(5) -0.0630(3) 0.0520(16) Uani 1 1 d . . .
H37A H 0.7520 0.5507 -0.0961 0.062 Uiso 1 1 calc R . .
C38 C 0.8138(4) 0.4220(4) -0.0510(2) 0.0404(13) Uani 1 1 d . . .
H38A H 0.8419 0.3883 -0.0760 0.049 Uiso 1 1 calc R . .
C39 C 0.9572(3) 0.2211(4) -0.03355(19) 0.0349(12) Uani 1 1 d . . .
C40 C 1.0410(4) 0.2769(6) -0.0312(2) 0.0534(16) Uani 1 1 d . . .
H40A H 1.0640 0.3266 -0.0035 0.064 Uiso 1 1 calc R . .
C41 C 1.0907(5) 0.2611(7) -0.0684(3) 0.067(2) Uani 1 1 d . . .
H41A H 1.1480 0.2994 -0.0662 0.080 Uiso 1 1 calc R . .
C42 C 1.0577(5) 0.1897(6) -0.1088(2) 0.0615(18) Uani 1 1 d . . .
H42A H 1.0928 0.1781 -0.1342 0.074 Uiso 1 1 calc R . .
C43 C 0.9744(5) 0.1354(5) -0.1126(2) 0.0525(15) Uani 1 1 d . . .
H43A H 0.9508 0.0879 -0.1410 0.063 Uiso 1 1 calc R . .
C44 C 0.9243(4) 0.1505(5) -0.0743(2) 0.0448(13) Uani 1 1 d . . .
H44A H 0.8672 0.1117 -0.0764 0.054 Uiso 1 1 calc R . .
C45 C 0.9679(3) 0.2652(5) 0.07419(19) 0.0352(12) Uani 1 1 d . . .
C46 C 0.9926(4) 0.1721(5) 0.1060(2) 0.0447(14) Uani 1 1 d . . .
H46A H 0.9646 0.1011 0.0963 0.054 Uiso 1 1 calc R . .
C47 C 1.0577(4) 0.1831(6) 0.1515(2) 0.0541(16) Uani 1 1 d . . .
H47A H 1.0742 0.1198 0.1732 0.065 Uiso 1 1 calc R . .
C48 C 1.0984(4) 0.2844(7) 0.1652(2) 0.0549(17) Uani 1 1 d . . .
H48A H 1.1437 0.2909 0.1964 0.066 Uiso 1 1 calc R . .
C49 C 1.0752(4) 0.3772(6) 0.1349(2) 0.0555(17) Uani 1 1 d . . .
H49A H 1.1042 0.4473 0.1452 0.067 Uiso 1 1 calc R . .
C50 C 1.0085(4) 0.3690(5) 0.0884(2) 0.0461(14) Uani 1 1 d . . .
H50A H 0.9916 0.4332 0.0673 0.055 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'
P P 0.1023 0.0942 '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'
Fe Fe 0.3463 0.8444 '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
_geom_angle_publ_flag
N1 Fe S2 105.9(2) . . ?
N1 Fe S1 109.39(18) . . ?
S2 Fe S1 88.94(6) . . ?
N1 Fe S4 101.53(19) . . ?
S2 Fe S4 152.25(7) . . ?
S1 Fe S4 85.87(7) . . ?
N1 Fe S3 100.02(18) . . ?
S2 Fe S3 85.71(7) . . ?
S1 Fe S3 150.45(8) . . ?
S4 Fe S3 85.51(7) . . ?
C1 S1 Fe 105.5(2) . . ?
C6 S2 Fe 106.5(2) . . ?
C8 S3 Fe 102.4(3) . . ?
O3 S4 O2 120.7(4) . . ?
O3 S4 C13 105.1(3) . . ?
O2 S4 C13 100.8(3) . . ?
O3 S4 Fe 113.1(3) . . ?
O2 S4 Fe 110.1(2) . . ?
C13 S4 Fe 105.0(3) . . ?
O1 N1 Fe 171.9(5) . . ?
C6 C1 C2 119.5(6) . . ?
C6 C1 S1 119.1(4) . . ?
C2 C1 S1 121.4(5) . . ?
C3 C2 C1 119.3(6) . . ?
C4 C3 C2 119.9(6) . . ?
C4 C3 C7 119.9(6) . . ?
C2 C3 C7 120.1(7) . . ?
C5 C4 C3 121.2(6) . . ?
C4 C5 C6 120.5(7) . . ?
C1 C6 C5 119.7(6) . . ?
C1 C6 S2 118.9(4) . . ?
C5 C6 S2 121.4(5) . . ?
C13 C8 C9 118.0(7) . . ?
C13 C8 S3 120.6(5) . . ?
C9 C8 S3 121.4(7) . . ?
C10 C9 C8 119.6(8) . . ?
C11 C10 C9 120.5(6) . . ?
C11 C10 C14 118.4(7) . . ?
C9 C10 C14 121.1(8) . . ?
C10 C11 C12 120.9(7) . . ?
C11 C12 C13 118.7(8) . . ?
C8 C13 C12 122.4(7) . . ?
C8 C13 S4 116.7(5) . . ?
C12 C13 S4 120.5(7) . . ?
N2 P1 C21 111.0(2) . . ?
N2 P1 C15 109.4(2) . . ?
C21 P1 C15 108.3(2) . . ?
N2 P1 C27 114.2(2) . . ?
C21 P1 C27 107.0(2) . . ?
C15 P1 C27 106.7(2) . . ?
N2 P2 C45 109.8(2) . . ?
N2 P2 C39 110.1(2) . . ?
C45 P2 C39 107.6(2) . . ?
N2 P2 C33 114.7(2) . . ?
C45 P2 C33 106.8(2) . . ?
C39 P2 C33 107.6(2) . . ?
P2 N2 P1 146.0(3) . . ?
C20 C15 C16 119.3(5) . . ?
C20 C15 P1 121.0(4) . . ?
C16 C15 P1 119.7(4) . . ?
C17 C16 C15 119.7(5) . . ?
C18 C17 C16 120.5(5) . . ?
C17 C18 C19 120.5(5) . . ?
C18 C19 C20 120.0(5) . . ?
C15 C20 C19 119.9(5) . . ?
C26 C21 C22 118.6(5) . . ?
C26 C21 P1 119.4(4) . . ?
C22 C21 P1 121.6(4) . . ?
C23 C22 C21 120.2(5) . . ?
C24 C23 C22 120.0(6) . . ?
C25 C24 C23 120.9(6) . . ?
C24 C25 C26 119.5(6) . . ?
C21 C26 C25 120.8(5) . . ?
C32 C27 C28 119.2(5) . . ?
C32 C27 P1 118.7(4) . . ?
C28 C27 P1 122.0(4) . . ?
C29 C28 C27 119.8(5) . . ?
C30 C29 C28 120.1(5) . . ?
C31 C30 C29 119.8(5) . . ?
C30 C31 C32 120.7(5) . . ?
C31 C32 C27 120.3(5) . . ?
C34 C33 C38 119.5(5) . . ?
C34 C33 P2 118.8(4) . . ?
C38 C33 P2 121.5(4) . . ?
C35 C34 C33 119.9(6) . . ?
C36 C35 C34 120.0(6) . . ?
C37 C36 C35 121.2(6) . . ?
C36 C37 C38 119.3(6) . . ?
C37 C38 C33 120.1(6) . . ?
C44 C39 C40 118.9(5) . . ?
C44 C39 P2 119.6(4) . . ?
C40 C39 P2 121.4(4) . . ?
C41 C40 C39 120.7(6) . . ?
C40 C41 C42 120.1(6) . . ?
C43 C42 C41 120.3(6) . . ?
C42 C43 C44 119.6(6) . . ?
C39 C44 C43 120.4(6) . . ?
C50 C45 C46 120.0(5) . . ?
C50 C45 P2 121.8(4) . . ?
C46 C45 P2 118.1(4) . . ?
C47 C46 C45 119.9(6) . . ?
C48 C47 C46 120.1(6) . . ?
C47 C48 C49 121.1(6) . . ?
C48 C49 C50 120.2(6) . . ?
C45 C50 C49 118.6(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe N1 1.622(5) . ?
Fe S2 2.1817(18) . ?
Fe S1 2.2019(18) . ?
Fe S4 2.2345(18) . ?
Fe S3 2.282(2) . ?
S1 C1 1.732(6) . ?
S2 C6 1.721(6) . ?
S3 C8 1.766(7) . ?
S4 O3 1.385(6) . ?
S4 O2 1.425(5) . ?
S4 C13 1.762(8) . ?
O1 N1 1.162(6) . ?
C1 C6 1.395(9) . ?
C1 C2 1.423(8) . ?
C2 C3 1.402(9) . ?
C3 C4 1.395(10) . ?
C3 C7 1.514(9) . ?
C4 C5 1.356(9) . ?
C5 C6 1.416(8) . ?
C8 C13 1.374(11) . ?
C8 C9 1.419(9) . ?
C9 C10 1.402(10) . ?
C10 C11 1.372(11) . ?
C10 C14 1.499(9) . ?
C11 C12 1.379(10) . ?
C12 C13 1.400(9) . ?
P1 N2 1.577(4) . ?
P1 C21 1.796(5) . ?
P1 C15 1.797(5) . ?
P1 C27 1.801(5) . ?
P2 N2 1.575(4) . ?
P2 C45 1.791(5) . ?
P2 C39 1.801(5) . ?
P2 C33 1.806(5) . ?
C15 C20 1.387(7) . ?
C15 C16 1.394(7) . ?
C16 C17 1.383(8) . ?
C17 C18 1.362(8) . ?
C18 C19 1.373(8) . ?
C19 C20 1.387(7) . ?
C21 C26 1.374(7) . ?
C21 C22 1.400(7) . ?
C22 C23 1.377(8) . ?
C23 C24 1.369(9) . ?
C24 C25 1.362(9) . ?
C25 C26 1.390(8) . ?
C27 C32 1.389(7) . ?
C27 C28 1.398(7) . ?
C28 C29 1.391(7) . ?
C29 C30 1.388(8) . ?
C30 C31 1.373(8) . ?
C31 C32 1.380(7) . ?
C33 C34 1.381(8) . ?
C33 C38 1.396(7) . ?
C34 C35 1.378(8) . ?
C35 C36 1.376(9) . ?
C36 C37 1.363(9) . ?
C37 C38 1.385(8) . ?
C39 C44 1.377(7) . ?
C39 C40 1.391(7) . ?
C40 C41 1.373(9) . ?
C41 C42 1.377(10) . ?
C42 C43 1.372(9) . ?
C43 C44 1.400(8) . ?
C45 C50 1.388(8) . ?
C45 C46 1.396(8) . ?
C46 C47 1.381(8) . ?
C47 C48 1.361(10) . ?
C48 C49 1.368(10) . ?
C49 C50 1.409(8) . ?
