#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:53:07 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179133 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/95/4309562.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_4309562
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            'C86 H71 Fe N4 O P4 S4'
_chemical_formula_weight         1484.44
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                93.0356(5)
_cell_angle_beta                 91.4618(5)
_cell_angle_gamma                115.2832(5)
_cell_formula_units_Z            1
_cell_length_a                   12.1268(1)
_cell_length_b                   12.3848(1)
_cell_length_c                   13.4054(2)
_cell_measurement_reflns_used    all
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.52
_cell_volume                     1815.33(4)
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0476
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            33135
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.52
_exptl_absorpt_coefficient_mu    0.463
_exptl_absorpt_correction_T_max  0.881
_exptl_absorpt_correction_T_min  0.818
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'drak green'
_exptl_crystal_density_diffrn    1.358
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             773
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.133
_refine_diff_density_min         -0.591
_refine_diff_density_rms         0.127
_refine_ls_extinction_coef       0.045(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         8314
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.121
_refine_ls_R_factor_all          0.0856
_refine_ls_R_factor_gt           0.0580
_refine_ls_shift/su_max          0.026
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0780P)²+1.9152P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1578
_refine_ls_wR_factor_ref         0.1768
_reflns_number_gt                6241
_reflns_number_total             8314
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050108lsi20050124_032308.cif
_cod_data_source_block           ic9482
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_original_cell_volume        1815.33(3)
_cod_database_code               4309562
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.02466(8) -0.00973(9) 0.04374(7) 0.0376(2) Uani 0.50 1 d P . .
S1 S 0.17168(9) 0.13975(10) -0.04789(8) 0.0586(3) Uani 1 1 d . . .
S2 S -0.04885(8) 0.13856(10) 0.06978(7) 0.0541(3) Uani 1 1 d . . .
N1 N 0.0971(5) -0.0060(6) 0.1560(4) 0.0398(12) Uani 0.50 1 d P A 1
O1 O 0.1263(8) 0.0141(7) 0.2343(7) 0.082(2) Uiso 0.50 1 d P A 1
C1 C 0.1623(3) 0.2752(4) -0.0199(2) 0.0487(9) Uani 1 1 d . . .
C2 C 0.2492(3) 0.3835(4) -0.0510(3) 0.0536(10) Uani 1 1 d . A .
H2A H 0.3150 0.3836 -0.0880 0.064 Uiso 1 1 calc R . .
C3 C 0.2416(4) 0.4899(4) -0.0293(3) 0.0592(10) Uani 1 1 d . . .
H3A H 0.3007 0.5622 -0.0522 0.071 Uiso 1 1 calc R A .
C4 C 0.1466(4) 0.4910(4) 0.0267(3) 0.0607(11) Uani 1 1 d . A .
H4A H 0.1409 0.5641 0.0427 0.073 Uiso 1 1 calc R . .
C5 C 0.0602(4) 0.3840(4) 0.0588(3) 0.0550(10) Uani 1 1 d . . .
H5A H -0.0040 0.3852 0.0973 0.066 Uiso 1 1 calc R A .
C6 C 0.0654(3) 0.2750(4) 0.0358(2) 0.0483(9) Uani 1 1 d . A .
P1 P 0.26064(6) -0.33898(7) 0.42412(6) 0.0284(2) Uani 1 1 d . . .
P2 P 0.48168(7) -0.24385(7) 0.30304(6) 0.0324(2) Uani 1 1 d . . .
N2 N 0.3889(2) -0.2515(2) 0.3861(2) 0.0371(6) Uani 1 1 d . . .
C7 C 0.2293(3) -0.4942(3) 0.4055(2) 0.0308(6) Uani 1 1 d . . .
C8 C 0.3115(3) -0.5321(3) 0.4497(2) 0.0359(7) Uani 1 1 d . . .
H8A H 0.3794 -0.4771 0.4907 0.043 Uiso 1 1 calc R . .
C9 C 0.2937(3) -0.6492(3) 0.4334(2) 0.0415(8) Uani 1 1 d . . .
H9A H 0.3496 -0.6748 0.4631 0.050 Uiso 1 1 calc R . .
C10 C 0.1943(4) -0.7302(3) 0.3737(3) 0.0470(8) Uani 1 1 d . . .
H10A H 0.1824 -0.8110 0.3632 0.056 Uiso 1 1 calc R . .
C11 C 0.1127(3) -0.6941(3) 0.3297(3) 0.0437(8) Uani 1 1 d . . .
H11A H 0.0452 -0.7496 0.2887 0.052 Uiso 1 1 calc R . .
C12 C 0.1299(3) -0.5762(3) 0.3457(2) 0.0374(7) Uani 1 1 d . . .
H12A H 0.0736 -0.5512 0.3158 0.045 Uiso 1 1 calc R . .
C13 C 0.2606(3) -0.3076(3) 0.5565(2) 0.0295(6) Uani 1 1 d . . .
C14 C 0.3351(3) -0.1946(3) 0.6009(2) 0.0394(7) Uani 1 1 d . . .
H14A H 0.3896 -0.1344 0.5620 0.047 Uiso 1 1 calc R . .
C15 C 0.3292(3) -0.1705(3) 0.7030(3) 0.0487(9) Uani 1 1 d . . .
H15A H 0.3805 -0.0937 0.7339 0.058 Uiso 1 1 calc R . .
C16 C 0.2497(3) -0.2571(3) 0.7590(2) 0.0464(8) Uani 1 1 d . . .
H16A H 0.2448 -0.2391 0.8280 0.056 Uiso 1 1 calc R . .
C17 C 0.1770(3) -0.3699(3) 0.7161(2) 0.0387(7) Uani 1 1 d . . .
H17A H 0.1240 -0.4302 0.7558 0.046 Uiso 1 1 calc R . .
C18 C 0.1816(3) -0.3952(3) 0.6140(2) 0.0333(6) Uani 1 1 d . . .
H18A H 0.1306 -0.4724 0.5838 0.040 Uiso 1 1 calc R . .
C19 C 0.1357(2) -0.3180(2) 0.3669(2) 0.0285(6) Uani 1 1 d . . .
C20 C 0.0585(3) -0.2856(3) 0.4239(2) 0.0314(6) Uani 1 1 d . . .
H20A H 0.0686 -0.2776 0.4948 0.038 Uiso 1 1 calc R . .
C21 C -0.0331(3) -0.2649(3) 0.3766(2) 0.0376(7) Uani 1 1 d . . .
H21A H -0.0859 -0.2433 0.4155 0.045 Uiso 1 1 calc R . .
C22 C -0.0482(3) -0.2755(3) 0.2732(2) 0.0402(7) Uani 1 1 d . . .
H22A H -0.1104 -0.2601 0.2415 0.048 Uiso 1 1 calc R . .
C23 C 0.0271(3) -0.3084(3) 0.2163(2) 0.0397(7) Uani 1 1 d . . .
H23A H 0.0158 -0.3167 0.1454 0.048 Uiso 1 1 calc R . .
C24 C 0.1192(3) -0.3295(3) 0.2623(2) 0.0356(7) Uani 1 1 d . . .
H24A H 0.1712 -0.3517 0.2229 0.043 Uiso 1 1 calc R . .
C25 C 0.6305(3) -0.1378(3) 0.3520(2) 0.0356(7) Uani 1 1 d . . .
C26 C 0.6528(3) -0.1034(3) 0.4534(2) 0.0387(7) Uani 1 1 d . . .
H26A H 0.5883 -0.1326 0.4978 0.046 Uiso 1 1 calc R . .
C27 C 0.7710(3) -0.0256(3) 0.4899(3) 0.0468(8) Uani 1 1 d . . .
H27A H 0.7869 -0.0017 0.5592 0.056 Uiso 1 1 calc R . .
C28 C 0.8644(3) 0.0163(3) 0.4251(3) 0.0511(9) Uani 1 1 d . . .
H28A H 0.9446 0.0690 0.4502 0.061 Uiso 1 1 calc R . .
C29 C 0.8427(3) -0.0176(3) 0.3247(3) 0.0550(10) Uani 1 1 d . . .
H29A H 0.9077 0.0114 0.2808 0.066 Uiso 1 1 calc R . .
C30 C 0.7254(3) -0.0945(3) 0.2872(3) 0.0476(8) Uani 1 1 d . . .
H30A H 0.7101 -0.1174 0.2177 0.057 Uiso 1 1 calc R . .
C31 C 0.4921(3) -0.3818(3) 0.2697(2) 0.0339(7) Uani 1 1 d . . .
C32 C 0.5896(3) -0.4024(3) 0.3070(2) 0.0401(7) Uani 1 1 d . . .
H32A H 0.6542 -0.3415 0.3471 0.048 Uiso 1 1 calc R . .
C33 C 0.5917(4) -0.5118(4) 0.2851(3) 0.0511(9) Uani 1 1 d . . .
H33A H 0.6577 -0.5259 0.3108 0.061 Uiso 1 1 calc R . .
C34 C 0.4990(4) -0.6005(4) 0.2266(3) 0.0495(9) Uani 1 1 d . . .
H34A H 0.5015 -0.6753 0.2120 0.059 Uiso 1 1 calc R . .
C35 C 0.4020(3) -0.5810(3) 0.1888(2) 0.0455(8) Uani 1 1 d . . .
H35A H 0.3381 -0.6423 0.1484 0.055 Uiso 1 1 calc R . .
C36 C 0.3987(3) -0.4720(3) 0.2102(2) 0.0381(7) Uani 1 1 d . . .
H36A H 0.3324 -0.4585 0.1842 0.046 Uiso 1 1 calc R . .
C37 C 0.4458(3) -0.1938(3) 0.1884(3) 0.0451(8) Uani 1 1 d . C .
C38 C 0.4871(4) -0.2182(4) 0.0977(3) 0.0621(11) Uani 1 1 d . . .
H38A H 0.5313 -0.2655 0.1024 0.074 Uiso 0.50 1 calc PR B 1
H38B H 0.5386 -0.2576 0.0881 0.074 Uiso 0.50 1 d PR B 2
C39 C 0.4758(19) -0.1865(18) 0.0027(14) 0.060(5) Uani 0.50 1 d P C 1
H39A H 0.5137 -0.2024 -0.0537 0.072 Uiso 0.50 1 calc PR C 1
C40 C 0.4019(15) -0.1287(14) 0.0015(17) 0.054(4) Uani 0.50 1 d P C 1
H40A H 0.3836 -0.1043 -0.0604 0.065 Uiso 0.50 1 calc PR C 1
C41 C 0.3538(16) -0.105(2) 0.0850(14) 0.057(5) Uani 0.50 1 d P C 1
H41A H 0.3002 -0.0678 0.0763 0.069 Uiso 0.50 1 calc PR C 1
C39' C 0.4381(17) -0.1731(19) 0.0184(16) 0.054(4) Uani 0.50 1 d P C 2
H39B H 0.4572 -0.1887 -0.0475 0.065 Uiso 0.50 1 calc PR C 2
C40' C 0.3661(15) -0.1094(17) 0.0259(18) 0.059(5) Uani 0.50 1 d P C 2
H40B H 0.3387 -0.0848 -0.0319 0.070 Uiso 0.50 1 calc PR C 2
C41' C 0.3367(18) -0.084(2) 0.1202(14) 0.062(5) Uani 0.50 1 d P C 2
H41B H 0.2927 -0.0375 0.1330 0.074 Uiso 0.50 1 calc PR C 2
C42 C 0.3758(4) -0.1303(4) 0.1900(4) 0.0689(13) Uani 1 1 d . . .
H42A H 0.3464 -0.1065 0.2482 0.083 Uiso 0.50 1 calc PR C 1
H42B H 0.3514 -0.1180 0.2547 0.083 Uiso 0.50 1 d PR C 2
N3 N 0.1597(9) 0.0410(10) 0.1957(9) 0.083(3) Uiso 0.50 1 d PD D 2
C43 C 0.2524(7) 0.0650(7) 0.2357(6) 0.0573(19) Uiso 0.50 1 d PD D 2
C44 C 0.3641(7) 0.1030(8) 0.2909(6) 0.063(2) Uiso 0.50 1 d PD D 2
H44A H 0.4295 0.1154 0.2450 0.095 Uiso 0.50 1 calc PR D 2
H44B H 0.3593 0.0419 0.3363 0.095 Uiso 0.50 1 calc PR D 2
H44C H 0.3816 0.1783 0.3298 0.095 Uiso 0.50 1 calc PR D 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'
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
Fe1 Fe1 N1 169.5(2) 2 . ?
Fe1 Fe1 S1 78.17(8) 2 2 ?
N1 Fe1 S1 108.4(2) . 2 ?
Fe1 Fe1 S2 77.19(8) 2 2 ?
N1 Fe1 S2 110.57(19) . 2 ?
S1 Fe1 S2 88.33(5) 2 2 ?
Fe1 Fe1 S2 68.24(8) 2 . ?
N1 Fe1 S2 103.74(19) . . ?
S1 Fe1 S2 84.75(5) 2 . ?
S2 Fe1 S2 145.43(4) 2 . ?
Fe1 Fe1 S1 67.15(8) 2 . ?
N1 Fe1 S1 105.9(2) . . ?
S1 Fe1 S1 145.32(5) 2 . ?
S2 Fe1 S1 84.18(5) 2 . ?
S2 Fe1 S1 82.57(5) . . ?
C1 S1 Fe1 100.78(13) . 2 ?
C1 S1 Fe1 108.30(13) . . ?
Fe1 S1 Fe1 34.68(5) 2 . ?
C6 S2 Fe1 100.28(12) . 2 ?
C6 S2 Fe1 107.50(13) . . ?
Fe1 S2 Fe1 34.57(4) 2 . ?
O1 N1 Fe1 160.5(6) . . ?
C2 C1 C6 119.3(4) . . ?
C2 C1 S1 121.6(3) . . ?
C6 C1 S1 119.1(3) . . ?
C3 C2 C1 121.6(4) . . ?
C2 C3 C4 119.6(4) . . ?
C5 C4 C3 119.3(4) . . ?
C4 C5 C6 121.8(4) . . ?
C5 C6 C1 118.3(4) . . ?
C5 C6 S2 121.8(3) . . ?
C1 C6 S2 119.8(3) . . ?
N2 P1 C7 113.35(13) . . ?
N2 P1 C13 108.50(14) . . ?
C7 P1 C13 106.63(14) . . ?
N2 P1 C19 112.50(14) . . ?
C7 P1 C19 108.47(14) . . ?
C13 P1 C19 107.05(13) . . ?
N2 P2 C37 112.23(16) . . ?
N2 P2 C25 106.88(15) . . ?
C37 P2 C25 108.96(15) . . ?
N2 P2 C31 115.23(14) . . ?
C37 P2 C31 106.16(16) . . ?
C25 P2 C31 107.16(14) . . ?
P2 N2 P1 141.51(19) . . ?
C12 C7 C8 119.4(3) . . ?
C12 C7 P1 122.5(2) . . ?
C8 C7 P1 118.1(2) . . ?
C9 C8 C7 119.8(3) . . ?
C8 C9 C10 120.3(3) . . ?
C11 C10 C9 120.4(3) . . ?
C10 C11 C12 119.6(3) . . ?
C11 C12 C7 120.4(3) . . ?
C18 C13 C14 119.8(3) . . ?
C18 C13 P1 119.7(2) . . ?
C14 C13 P1 120.4(2) . . ?
C13 C14 C15 119.5(3) . . ?
C16 C15 C14 120.3(3) . . ?
C15 C16 C17 120.7(3) . . ?
C16 C17 C18 119.6(3) . . ?
C13 C18 C17 120.1(3) . . ?
C20 C19 C24 119.3(3) . . ?
C20 C19 P1 121.6(2) . . ?
C24 C19 P1 119.1(2) . . ?
C21 C20 C19 119.8(3) . . ?
C22 C21 C20 120.6(3) . . ?
C23 C22 C21 120.0(3) . . ?
C22 C23 C24 120.1(3) . . ?
C23 C24 C19 120.2(3) . . ?
C26 C25 C30 120.0(3) . . ?
C26 C25 P2 121.0(2) . . ?
C30 C25 P2 119.0(3) . . ?
C25 C26 C27 119.6(3) . . ?
C28 C27 C26 120.0(3) . . ?
C29 C28 C27 120.6(3) . . ?
C28 C29 C30 120.1(3) . . ?
C25 C30 C29 119.8(3) . . ?
C36 C31 C32 119.3(3) . . ?
C36 C31 P2 119.8(2) . . ?
C32 C31 P2 120.8(2) . . ?
C33 C32 C31 119.7(3) . . ?
C34 C33 C32 120.7(3) . . ?
C33 C34 C35 120.2(3) . . ?
C36 C35 C34 119.7(3) . . ?
C35 C36 C31 120.4(3) . . ?
C42 C37 C38 119.3(4) . . ?
C42 C37 P2 119.6(3) . . ?
C38 C37 P2 121.2(3) . . ?
C39 C38 C37 131.9(8) . . ?
C39 C38 C39' 23.9(7) . . ?
C37 C38 C39' 108.5(7) . . ?
C40 C39 C38 109.8(14) . . ?
C41 C40 C39 122.5(16) . . ?
C40 C41 C42 127.1(14) . . ?
C40' C39' C38 128.8(15) . . ?
C41' C40' C39' 117.6(18) . . ?
C42 C41' C40' 112.9(15) . . ?
C41' C42 C37 132.7(8) . . ?
C41' C42 C41 23.7(9) . . ?
C37 C42 C41 109.1(8) . . ?
N3 C43 C44 174.2(11) . . ?
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
Fe1 Fe1 1.3815(18) 2 ?
Fe1 N1 1.712(6) . ?
Fe1 S1 2.2376(13) 2 ?
Fe1 S2 2.2611(13) 2 ?
Fe1 S2 2.3741(14) . ?
Fe1 S1 2.3766(14) . ?
S1 C1 1.751(4) . ?
S1 Fe1 2.2376(13) 2 ?
S2 C6 1.759(4) . ?
S2 Fe1 2.2611(13) 2 ?
N1 O1 1.080(10) . ?
C1 C2 1.399(6) . ?
C1 C6 1.408(5) . ?
C2 C3 1.377(6) . ?
C3 C4 1.396(6) . ?
C4 C5 1.391(6) . ?
C5 C6 1.397(6) . ?
P1 N2 1.585(3) . ?
P1 C7 1.795(3) . ?
P1 C13 1.796(3) . ?
P1 C19 1.802(3) . ?
P2 N2 1.581(3) . ?
P2 C37 1.798(3) . ?
P2 C25 1.799(3) . ?
P2 C31 1.800(3) . ?
C7 C12 1.395(4) . ?
C7 C8 1.402(4) . ?
C8 C9 1.376(5) . ?
C9 C10 1.390(5) . ?
C10 C11 1.379(5) . ?
C11 C12 1.388(5) . ?
C13 C18 1.388(4) . ?
C13 C14 1.391(4) . ?
C14 C15 1.396(5) . ?
C15 C16 1.372(5) . ?
C16 C17 1.377(5) . ?
C17 C18 1.396(4) . ?
C19 C20 1.395(4) . ?
C19 C24 1.402(4) . ?
C20 C21 1.387(4) . ?
C21 C22 1.385(5) . ?
C22 C23 1.379(5) . ?
C23 C24 1.389(4) . ?
C25 C26 1.387(5) . ?
C25 C30 1.392(5) . ?
C26 C27 1.398(5) . ?
C27 C28 1.379(5) . ?
C28 C29 1.373(6) . ?
C29 C30 1.392(5) . ?
C31 C36 1.394(4) . ?
C31 C32 1.399(4) . ?
C32 C33 1.381(5) . ?
C33 C34 1.377(6) . ?
C34 C35 1.387(5) . ?
C35 C36 1.383(5) . ?
C37 C42 1.382(6) . ?
C37 C38 1.395(6) . ?
C38 C39 1.37(2) . ?
C38 C39' 1.45(3) . ?
C39 C40 1.37(2) . ?
C40 C41 1.35(2) . ?
C41 C42 1.50(2) . ?
C39' C40' 1.41(2) . ?
C40' C41' 1.38(2) . ?
C41' C42 1.30(2) . ?
N3 C43 1.143(8) . ?
C43 C44 1.404(8) . ?
