#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:50:43 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179131 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/93/4309346.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_4309346
loop_
_publ_author_name
'Fu-Te Tsai'
'Show-Jen Chiou'
'Ming-Che Tsai'
'Ming-Li Tsai'
'Hsiao-Wen Huang'
'Ming-Hsi Chiang'
'Wen-Feng Liaw'
_publ_section_title
;
Dinitrosyl Iron Complexes (DNICs) [L2Fe(NO)2]- (L = Thiolate):
Interconversion among {Fe(NO)2}9 DNICs, {Fe(NO)2}10 DNICs, and [2Fe-2S]
Clusters, and the Critical Role of the Thiolate Ligands in Regulating NO
Release of DNICs
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5872
_journal_page_last               5881
_journal_paper_doi               10.1021/ic0505044
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C100 H86 Fe2 N4 P4 S6'
_chemical_formula_weight         1771.67
_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                101.842(2)
_cell_angle_beta                 107.539(2)
_cell_angle_gamma                96.447(2)
_cell_formula_units_Z            1
_cell_length_a                   11.3264(10)
_cell_length_b                   14.1687(13)
_cell_length_c                   14.7006(13)
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.29
_cell_measurement_theta_min      1.87
_cell_volume                     2162.9(3)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker P4'
_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  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            25475
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.49
_exptl_absorpt_coefficient_mu    0.605
_exptl_absorpt_correction_T_max  0.9637
_exptl_absorpt_correction_T_min  0.8911
_exptl_absorpt_correction_type   'Empirical Used SADABS'
_exptl_crystal_colour            dark-purple
_exptl_crystal_density_diffrn    1.360
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             922
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.4
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.072
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         10676
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0540P)²+0.0129P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0924
_refine_ls_wR_factor_ref         0.0958
_reflns_number_gt                8956
_reflns_number_total             10676
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0505044si20050405_050844.cif
_cod_data_source_block           nv19m
_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_database_code               4309346
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 0.42332(2) 0.470464(16) 0.046337(17) 0.01662(7) Uani 1 1 d . . .
S1 S 0.61663(4) 0.44694(3) 0.06781(3) 0.02033(9) Uani 1 1 d . . .
S2 S 0.26700(4) 0.33152(3) -0.01675(3) 0.02050(9) Uani 1 1 d . . .
S3 S 0.42552(3) 0.55713(3) 0.19828(3) 0.01914(9) Uani 1 1 d . . .
C1 C 0.29317(15) 0.24439(12) 0.05403(12) 0.0189(3) Uani 1 1 d . . .
C2 C 0.18925(16) 0.17412(13) 0.04341(13) 0.0241(4) Uani 1 1 d . . .
H2 H 0.1082 0.1767 0.0012 0.029 Uiso 1 1 calc R . .
C3 C 0.20271(18) 0.10122(13) 0.09332(15) 0.0299(4) Uani 1 1 d . . .
H3 H 0.1316 0.0529 0.0833 0.036 Uiso 1 1 calc R . .
C4 C 0.31920(19) 0.09796(14) 0.15791(16) 0.0334(4) Uani 1 1 d . . .
H4 H 0.3283 0.0485 0.1932 0.040 Uiso 1 1 calc R . .
C5 C 0.42158(18) 0.16784(15) 0.17002(16) 0.0350(4) Uani 1 1 d . . .
H5 H 0.5015 0.1670 0.2151 0.042 Uiso 1 1 calc R . .
C6 C 0.41021(16) 0.23965(13) 0.11743(14) 0.0262(4) Uani 1 1 d . . .
H6 H 0.4826 0.2855 0.1249 0.031 Uiso 1 1 calc R . .
C7 C 0.28070(14) 0.59885(11) 0.18281(12) 0.0158(3) Uani 1 1 d . . .
C8 C 0.18542(14) 0.58255(11) 0.09216(12) 0.0184(3) Uani 1 1 d . . .
H8 H 0.1965 0.5472 0.0339 0.022 Uiso 1 1 calc R . .
C9 C 0.07404(14) 0.61786(11) 0.08648(12) 0.0191(3) Uani 1 1 d . . .
H9 H 0.0096 0.6063 0.0244 0.023 Uiso 1 1 calc R . .
C10 C 0.05662(15) 0.66980(12) 0.17093(13) 0.0217(3) Uani 1 1 d . . .
H10 H -0.0194 0.6937 0.1669 0.026 Uiso 1 1 calc R . .
C11 C 0.15070(15) 0.68643(12) 0.26081(13) 0.0225(3) Uani 1 1 d . . .
H11 H 0.1394 0.7223 0.3187 0.027 Uiso 1 1 calc R . .
C12 C 0.26185(15) 0.65113(12) 0.26728(12) 0.0192(3) Uani 1 1 d . . .
H12 H 0.3256 0.6626 0.3297 0.023 Uiso 1 1 calc R . .
C13 C 0.80288(14) 0.34745(11) 0.41620(12) 0.0160(3) Uani 1 1 d . . .
C14 C 0.70372(15) 0.34609(12) 0.33158(13) 0.0220(3) Uani 1 1 d . . .
H14 H 0.7018 0.3101 0.2689 0.026 Uiso 1 1 calc R . .
C15 C 0.60843(16) 0.39709(13) 0.33896(14) 0.0263(4) Uani 1 1 d . . .
H15 H 0.5422 0.3975 0.2812 0.032 Uiso 1 1 calc R . .
C16 C 0.60974(16) 0.44772(13) 0.43089(14) 0.0260(4) Uani 1 1 d . . .
H16 H 0.5441 0.4826 0.4357 0.031 Uiso 1 1 calc R . .
C17 C 0.70579(16) 0.44780(12) 0.51540(13) 0.0234(4) Uani 1 1 d . . .
H17 H 0.7052 0.4816 0.5781 0.028 Uiso 1 1 calc R . .
C18 C 0.80359(15) 0.39816(11) 0.50843(12) 0.0190(3) Uani 1 1 d . . .
H18 H 0.8704 0.3989 0.5663 0.023 Uiso 1 1 calc R . .
C19 C 1.01229(14) 0.32781(11) 0.33714(11) 0.0162(3) Uani 1 1 d . . .
C20 C 0.97534(16) 0.39596(12) 0.28350(12) 0.0202(3) Uani 1 1 d . . .
H20 H 0.9037 0.4238 0.2863 0.024 Uiso 1 1 calc R . .
C21 C 1.04386(17) 0.42330(12) 0.22548(13) 0.0255(4) Uani 1 1 d . . .
H21 H 1.0183 0.4696 0.1885 0.031 Uiso 1 1 calc R . .
C22 C 1.14912(17) 0.38334(12) 0.22145(13) 0.0253(4) Uani 1 1 d . . .
H22 H 1.1948 0.4017 0.1812 0.030 Uiso 1 1 calc R . .
C23 C 1.18776(15) 0.31667(12) 0.27614(13) 0.0230(3) Uani 1 1 d . . .
H23 H 1.2604 0.2899 0.2740 0.028 Uiso 1 1 calc R . .
C24 C 1.12010(14) 0.28913(12) 0.33406(12) 0.0186(3) Uani 1 1 d . . .
H24 H 1.1470 0.2438 0.3719 0.022 Uiso 1 1 calc R . .
C25 C 1.03080(14) 0.29032(11) 0.52600(11) 0.0149(3) Uani 1 1 d . . .
C26 C 1.12443(14) 0.37427(12) 0.57355(12) 0.0194(3) Uani 1 1 d . . .
H26 H 1.1331 0.4246 0.5408 0.023 Uiso 1 1 calc R . .
C27 C 1.20455(15) 0.38391(12) 0.66848(12) 0.0216(3) Uani 1 1 d . . .
H27 H 1.2677 0.4412 0.7010 0.026 Uiso 1 1 calc R . .
C28 C 1.19301(15) 0.31057(12) 0.71613(12) 0.0211(3) Uani 1 1 d . . .
H28 H 1.2484 0.3175 0.7811 0.025 Uiso 1 1 calc R . .
C29 C 1.10090(15) 0.22703(12) 0.66926(12) 0.0211(3) Uani 1 1 d . . .
H29 H 1.0939 0.1765 0.7021 0.025 Uiso 1 1 calc R . .
C30 C 1.01855(14) 0.21665(12) 0.57436(12) 0.0177(3) Uani 1 1 d . . .
H30 H 0.9545 0.1598 0.5428 0.021 Uiso 1 1 calc R . .
C31 C 0.98231(13) 0.02483(11) 0.28170(12) 0.0155(3) Uani 1 1 d . . .
C32 C 1.00438(15) -0.03235(12) 0.20150(13) 0.0204(3) Uani 1 1 d . . .
H32 H 0.9476 -0.0410 0.1366 0.024 Uiso 1 1 calc R . .
C33 C 1.10975(17) -0.07675(13) 0.21663(14) 0.0271(4) Uani 1 1 d . . .
H33 H 1.1244 -0.1164 0.1621 0.033 Uiso 1 1 calc R . .
C34 C 1.19344(16) -0.06333(13) 0.31109(15) 0.0271(4) Uani 1 1 d . . .
H34 H 1.2656 -0.0934 0.3210 0.033 Uiso 1 1 calc R . .
C35 C 1.17242(15) -0.00661(13) 0.39069(14) 0.0250(4) Uani 1 1 d . . .
H35 H 1.2302 0.0026 0.4553 0.030 Uiso 1 1 calc R . .
C36 C 1.06629(14) 0.03735(12) 0.37653(12) 0.0196(3) Uani 1 1 d . . .
H36 H 1.0513 0.0758 0.4315 0.024 Uiso 1 1 calc R . .
C37 C 0.79990(14) 0.10844(11) 0.14947(11) 0.0163(3) Uani 1 1 d . . .
C38 C 0.89056(15) 0.15669(12) 0.11976(12) 0.0192(3) Uani 1 1 d . . .
H38 H 0.9775 0.1630 0.1554 0.023 Uiso 1 1 calc R . .
C39 C 0.85453(16) 0.19544(12) 0.03876(12) 0.0226(3) Uani 1 1 d . . .
H39 H 0.9167 0.2287 0.0193 0.027 Uiso 1 1 calc R . .
C40 C 0.72755(18) 0.18582(15) -0.01429(14) 0.0317(4) Uani 1 1 d . . .
H40 H 0.7028 0.2138 -0.0690 0.038 Uiso 1 1 calc R . .
C41 C 0.63745(18) 0.13538(18) 0.01274(15) 0.0395(5) Uani 1 1 d . . .
H41 H 0.5508 0.1270 -0.0247 0.047 Uiso 1 1 calc R . .
C42 C 0.67278(16) 0.09700(15) 0.09401(14) 0.0294(4) Uani 1 1 d . . .
H42 H 0.6102 0.0626 0.1123 0.035 Uiso 1 1 calc R . .
C43 C 0.71611(13) -0.01457(11) 0.26156(11) 0.0152(3) Uani 1 1 d . . .
C44 C 0.64895(14) 0.00731(12) 0.32618(12) 0.0201(3) Uani 1 1 d . . .
H44 H 0.6701 0.0696 0.3722 0.024 Uiso 1 1 calc R . .
C45 C 0.55016(16) -0.06350(14) 0.32239(14) 0.0267(4) Uani 1 1 d . . .
H45 H 0.5034 -0.0491 0.3657 0.032 Uiso 1 1 calc R . .
C46 C 0.52006(15) -0.15405(13) 0.25637(13) 0.0253(4) Uani 1 1 d . . .
H46 H 0.4534 -0.2019 0.2552 0.030 Uiso 1 1 calc R . .
C47 C 0.58619(14) -0.17616(12) 0.19133(13) 0.0220(3) Uani 1 1 d . . .
H47 H 0.5646 -0.2386 0.1456 0.026 Uiso 1 1 calc R . .
C48 C 0.68454(14) -0.10577(12) 0.19397(12) 0.0187(3) Uani 1 1 d . . .
H48 H 0.7300 -0.1200 0.1496 0.022 Uiso 1 1 calc R . .
C49 C 0.5121(2) 0.79914(17) 0.48777(16) 0.0456(5) Uani 1 1 d . . .
C50 C 0.6002(2) 0.73834(18) 0.46391(19) 0.0512(6) Uani 1 1 d . . .
H50A H 0.5601 0.6944 0.3978 0.077 Uiso 1 1 calc R . .
H50B H 0.6235 0.6993 0.5122 0.077 Uiso 1 1 calc R . .
H50C H 0.6760 0.7806 0.4657 0.077 Uiso 1 1 calc R . .
N1 N 0.85902(12) 0.16586(9) 0.35688(10) 0.0162(3) Uani 1 1 d . . .
N2 N 0.4421(3) 0.84605(17) 0.50329(17) 0.0653(7) Uani 1 1 d . . .
P1 P 0.84200(3) 0.07756(3) 0.26612(3) 0.01304(8) Uani 1 1 d . . .
P2 P 0.92307(3) 0.27731(3) 0.40456(3) 0.01328(9) Uani 1 1 d . . .
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'
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
S1 Fe1 S1 105.078(15) . 2_665 ?
S1 Fe1 S3 105.527(17) . . ?
S1 Fe1 S3 113.875(18) 2_665 . ?
S1 Fe1 S2 116.390(18) . . ?
S1 Fe1 S2 104.671(18) 2_665 . ?
S3 Fe1 S2 111.400(17) . . ?
S1 Fe1 Fe1 52.779(13) . 2_665 ?
S1 Fe1 Fe1 52.299(13) 2_665 2_665 ?
S3 Fe1 Fe1 123.583(17) . 2_665 ?
S2 Fe1 Fe1 124.966(18) . 2_665 ?
Fe1 S1 Fe1 74.922(15) . 2_665 ?
C1 S2 Fe1 112.83(6) . . ?
C7 S3 Fe1 108.44(5) . . ?
C6 C1 C2 118.14(16) . . ?
C6 C1 S2 124.30(13) . . ?
C2 C1 S2 117.54(13) . . ?
C3 C2 C1 121.09(16) . . ?
C2 C3 C4 120.52(16) . . ?
C5 C4 C3 118.73(17) . . ?
C4 C5 C6 121.33(18) . . ?
C1 C6 C5 120.14(16) . . ?
C8 C7 C12 118.56(13) . . ?
C8 C7 S3 124.05(12) . . ?
C12 C7 S3 117.39(12) . . ?
C9 C8 C7 120.40(14) . . ?
C10 C9 C8 120.45(15) . . ?
C11 C10 C9 119.42(14) . . ?
C10 C11 C12 120.56(15) . . ?
C11 C12 C7 120.61(15) . . ?
C18 C13 C14 119.77(14) . . ?
C18 C13 P2 121.10(12) . . ?
C14 C13 P2 119.03(12) . . ?
C15 C14 C13 120.10(16) . . ?
C14 C15 C16 119.90(16) . . ?
C17 C16 C15 120.56(15) . . ?
C16 C17 C18 119.89(15) . . ?
C17 C18 C13 119.74(15) . . ?
C20 C19 C24 119.42(14) . . ?
C20 C19 P2 123.98(12) . . ?
C24 C19 P2 116.42(12) . . ?
C19 C20 C21 119.80(15) . . ?
C22 C21 C20 120.40(16) . . ?
C23 C22 C21 120.07(15) . . ?
C22 C23 C24 119.86(15) . . ?
C23 C24 C19 120.42(15) . . ?
C30 C25 C26 119.83(14) . . ?
C30 C25 P2 119.27(12) . . ?
C26 C25 P2 120.88(12) . . ?
C27 C26 C25 119.87(15) . . ?
C28 C27 C26 120.29(15) . . ?
C27 C28 C29 120.12(15) . . ?
C28 C29 C30 120.37(15) . . ?
C29 C30 C25 119.50(15) . . ?
C32 C31 C36 119.66(14) . . ?
C32 C31 P1 121.24(12) . . ?
C36 C31 P1 119.00(11) . . ?
C33 C32 C31 119.84(16) . . ?
C34 C33 C32 120.19(16) . . ?
C35 C34 C33 120.27(15) . . ?
C34 C35 C36 120.04(17) . . ?
C31 C36 C35 119.99(15) . . ?
C38 C37 C42 118.88(15) . . ?
C38 C37 P1 121.06(12) . . ?
C42 C37 P1 119.41(12) . . ?
C39 C38 C37 120.36(15) . . ?
C38 C39 C40 120.17(16) . . ?
C41 C40 C39 119.78(17) . . ?
C40 C41 C42 120.33(17) . . ?
C41 C42 C37 120.42(16) . . ?
C48 C43 C44 120.33(14) . . ?
C48 C43 P1 120.91(12) . . ?
C44 C43 P1 118.76(12) . . ?
C43 C44 C45 119.10(15) . . ?
C46 C45 C44 120.51(16) . . ?
C45 C46 C47 120.68(15) . . ?
C46 C47 C48 119.33(16) . . ?
C43 C48 C47 120.04(15) . . ?
N2 C49 C50 177.9(3) . . ?
P1 N1 P2 142.27(9) . . ?
N1 P1 C37 114.26(7) . . ?
N1 P1 C43 106.75(7) . . ?
C37 P1 C43 107.61(7) . . ?
N1 P1 C31 111.36(7) . . ?
C37 P1 C31 108.45(7) . . ?
C43 P1 C31 108.17(7) . . ?
N1 P2 C25 109.47(7) . . ?
N1 P2 C13 108.74(7) . . ?
C25 P2 C13 107.71(7) . . ?
N1 P2 C19 113.88(7) . . ?
C25 P2 C19 106.68(7) . . ?
C13 P2 C19 110.17(7) . . ?
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 S1 2.1898(5) . ?
Fe1 S1 2.2039(5) 2_665 ?
Fe1 S3 2.3090(5) . ?
Fe1 S2 2.3128(5) . ?
Fe1 Fe1 2.6724(5) 2_665 ?
S1 Fe1 2.2039(5) 2_665 ?
S2 C1 1.7657(17) . ?
S3 C7 1.7720(15) . ?
C1 C6 1.390(2) . ?
C1 C2 1.401(2) . ?
C2 C3 1.381(3) . ?
C3 C4 1.386(3) . ?
C4 C5 1.379(3) . ?
C5 C6 1.393(3) . ?
C7 C8 1.395(2) . ?
C7 C12 1.398(2) . ?
C8 C9 1.394(2) . ?
C9 C10 1.388(2) . ?
C10 C11 1.380(2) . ?
C11 C12 1.390(2) . ?
C13 C18 1.395(2) . ?
C13 C14 1.397(2) . ?
C13 P2 1.8012(15) . ?
C14 C15 1.383(2) . ?
C15 C16 1.389(3) . ?
C16 C17 1.383(2) . ?
C17 C18 1.395(2) . ?
C19 C20 1.391(2) . ?
C19 C24 1.402(2) . ?
C19 P2 1.8022(15) . ?
C20 C21 1.395(2) . ?
C21 C22 1.388(3) . ?
C22 C23 1.387(2) . ?
C23 C24 1.388(2) . ?
C25 C30 1.395(2) . ?
C25 C26 1.399(2) . ?
C25 P2 1.7920(16) . ?
C26 C27 1.386(2) . ?
C27 C28 1.382(2) . ?
C28 C29 1.385(2) . ?
C29 C30 1.392(2) . ?
C31 C32 1.393(2) . ?
C31 C36 1.393(2) . ?
C31 P1 1.8038(15) . ?
C32 C33 1.391(2) . ?
C33 C34 1.386(3) . ?
C34 C35 1.377(3) . ?
C35 C36 1.395(2) . ?
C37 C38 1.396(2) . ?
C37 C42 1.396(2) . ?
C37 P1 1.7948(16) . ?
C38 C39 1.383(2) . ?
C39 C40 1.390(2) . ?
C40 C41 1.381(3) . ?
C41 C42 1.382(3) . ?
C43 C48 1.393(2) . ?
C43 C44 1.395(2) . ?
C43 P1 1.7973(15) . ?
C44 C45 1.396(2) . ?
C45 C46 1.377(3) . ?
C46 C47 1.391(2) . ?
C47 C48 1.395(2) . ?
C49 N2 1.136(3) . ?
C49 C50 1.463(3) . ?
N1 P1 1.5774(13) . ?
N1 P2 1.5790(13) . ?
