#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:01:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179089 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/51/4305131.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_4305131
loop_
_publ_author_name
'Amit Majumdar'
'Joyee Mitra'
'Kuntal Pal'
'Sabyasachi Sarkar'
_publ_contact_author_address
;Department of Chemistry
IIT Kanpur
Kanpur -  208016
India 
;
_publ_contact_author_email       abya@iitk.ac.in
_publ_contact_author_fax         91-512-2597265
_publ_contact_author_name        'Sabyasachi Sarkar'
_publ_contact_author_phone       91-512-2597386
_publ_section_title
;
Mono-oxo Bis(dithiolene) Mo(IV)/W(IV) Complexes as Building Blocks for
Sulfide Bridged Bi- and Tri-Nuclear Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5360
_journal_page_last               5364
_journal_paper_doi               10.1021/ic800466x
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C36 H30 N P2, 0.5(C16 N8 S10 W2)'
_chemical_formula_sum            'C44 H30 N5 P2 S5 W'
_chemical_formula_weight         1034.86
_chemical_name_systematic        '[PNP]2[W2(S)2(mnt)4]'
_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                96.992(5)
_cell_angle_beta                 101.490(5)
_cell_angle_gamma                101.887(5)
_cell_formula_units_Z            2
_cell_length_a                   9.596(5)
_cell_length_b                   14.382(5)
_cell_length_c                   16.810(5)
_cell_measurement_temperature    100(2)
_cell_volume                     2192.4(15)
_computing_cell_refinement       'SAINT 6.45(Bruker, 2003)'
_computing_data_collection       'SMART 5.628(Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45(Bruker, 2003)'
_computing_molecular_graphics    'Diamond 2.1e, ORTEP'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0461
_diffrn_reflns_av_sigmaI/netI    0.1127
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            14489
_diffrn_reflns_theta_full        28.30
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         2.23
_exptl_absorpt_coefficient_mu    2.983
_exptl_absorpt_correction_T_max  0.838
_exptl_absorpt_correction_T_min  0.776
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.568
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1026
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.761
_refine_diff_density_min         -0.887
_refine_diff_density_rms         0.187
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     514
_refine_ls_number_reflns         10387
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.1152
_refine_ls_R_factor_gt           0.0680
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1079P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1592
_refine_ls_wR_factor_ref         0.2224
_reflns_number_gt                6532
_reflns_number_total             10387
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800466x-file003_2.cif
_cod_data_source_block           21febdm
_cod_database_code               4305131
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
W1 W 0.46651(4) 0.47243(3) 0.41022(2) 0.04525(16) Uani 1 1 d . . .
S1 S 0.4662(3) 0.30591(18) 0.40459(16) 0.0497(6) Uani 1 1 d . . .
S2 S 0.6185(4) 0.4569(2) 0.31013(19) 0.0673(8) Uani 1 1 d . . .
S3 S 0.2311(3) 0.4252(2) 0.31049(19) 0.0672(8) Uani 1 1 d . . .
S4 S 0.4618(3) 0.62395(18) 0.36735(16) 0.0497(6) Uani 1 1 d . . .
S5 S 0.3263(3) 0.4254(2) 0.50309(16) 0.0501(6) Uani 1 1 d . . .
P1 P 0.7005(3) 0.77823(18) 0.13032(14) 0.0433(6) Uani 1 1 d . . .
P2 P 0.8653(3) 0.83653(18) 0.30557(14) 0.0419(5) Uani 1 1 d . . .
N1 N 0.5932(15) 0.0996(8) 0.3172(8) 0.091(4) Uani 1 1 d . . .
N2 N 0.7817(17) 0.2949(9) 0.1931(10) 0.116(5) Uani 1 1 d . . .
N3 N -0.0213(14) 0.5075(9) 0.1532(9) 0.111(5) Uani 1 1 d . . .
N4 N 0.2708(11) 0.7583(7) 0.2249(7) 0.071(3) Uani 1 1 d . . .
N5 N 0.7709(9) 0.7734(6) 0.2218(5) 0.049(2) Uani 1 1 d . . .
C1 C 0.6286(13) 0.3403(8) 0.2936(7) 0.059(3) Uani 1 1 d . . .
C2 C 0.7212(18) 0.3146(8) 0.2388(9) 0.084(4) Uani 1 1 d . . .
C3 C 0.5676(11) 0.2741(6) 0.3350(6) 0.044(2) Uani 1 1 d . . .
C4 C 0.5829(15) 0.1750(9) 0.3244(8) 0.068(3) Uani 1 1 d . . .
C5 C 0.2088(12) 0.5207(7) 0.2638(6) 0.053(2) Uani 1 1 d . . .
C6 C 0.0767(14) 0.5157(8) 0.2041(8) 0.069(3) Uani 1 1 d . . .
C7 C 0.3093(11) 0.6095(7) 0.2891(6) 0.052(2) Uani 1 1 d . . .
C8 C 0.2860(12) 0.6925(8) 0.2533(7) 0.059(3) Uani 1 1 d . . .
C9 C 0.5458(10) 0.6768(7) 0.0941(5) 0.044(2) Uani 1 1 d . . .
C10 C 0.5256(11) 0.6058(8) 0.1372(7) 0.057(3) Uani 1 1 d . . .
H10 H 0.5878 0.6108 0.1884 0.068 Uiso 1 1 calc R . .
C11 C 0.4125(16) 0.5242(9) 0.1068(10) 0.083(4) Uani 1 1 d . . .
H11 H 0.4024 0.4736 0.1364 0.100 Uiso 1 1 calc R . .
C12 C 0.3176(16) 0.5180(11) 0.0347(10) 0.091(5) Uani 1 1 d . . .
H12 H 0.2394 0.4646 0.0151 0.110 Uiso 1 1 calc R . .
C13 C 0.3387(16) 0.5929(13) -0.0099(9) 0.097(5) Uani 1 1 d . . .
H13 H 0.2736 0.5893 -0.0598 0.117 Uiso 1 1 calc R . .
C14 C 0.4521(13) 0.6709(10) 0.0179(7) 0.076(4) Uani 1 1 d . . .
H14 H 0.4673 0.7197 -0.0133 0.091 Uiso 1 1 calc R . .
C15 C 0.8262(12) 0.7643(8) 0.0635(6) 0.056(3) Uani 1 1 d . . .
C16 C 0.801(2) 0.7852(14) -0.0156(9) 0.118(6) Uani 1 1 d . . .
H16 H 0.7253 0.8144 -0.0341 0.141 Uiso 1 1 calc R . .
C17 C 0.893(3) 0.761(2) -0.0686(12) 0.156(11) Uani 1 1 d . . .
H17 H 0.8747 0.7702 -0.1231 0.187 Uiso 1 1 calc R . .
C18 C 0.995(2) 0.7289(13) -0.0411(12) 0.111(6) Uani 1 1 d . . .
H18 H 1.0560 0.7166 -0.0755 0.133 Uiso 1 1 calc R . .
C19 C 1.0268(17) 0.7093(10) 0.0354(9) 0.087(4) Uani 1 1 d . . .
H19 H 1.1048 0.6813 0.0514 0.104 Uiso 1 1 calc R . .
C20 C 0.9465(13) 0.7300(9) 0.0886(7) 0.063(3) Uani 1 1 d . . .
H20 H 0.9731 0.7210 0.1429 0.075 Uiso 1 1 calc R . .
C21 C 0.6388(13) 0.8859(8) 0.1165(6) 0.058(3) Uani 1 1 d . . .
C22 C 0.4959(15) 0.8913(9) 0.1173(7) 0.068(3) Uani 1 1 d . . .
H22 H 0.4271 0.8377 0.1221 0.082 Uiso 1 1 calc R . .
C23 C 0.4591(19) 0.9780(13) 0.1108(8) 0.086(5) Uani 1 1 d . . .
H23 H 0.3621 0.9802 0.1082 0.103 Uiso 1 1 calc R . .
C24 C 0.553(2) 1.0587(12) 0.1081(9) 0.095(5) Uani 1 1 d . . .
H24 H 0.5240 1.1166 0.1070 0.114 Uiso 1 1 calc R . .
C25 C 0.687(2) 1.0539(10) 0.1069(9) 0.101(6) Uani 1 1 d . . .
H25 H 0.7518 1.1100 0.1032 0.121 Uiso 1 1 calc R . .
C26 C 0.7404(16) 0.9689(9) 0.1109(7) 0.079(4) Uani 1 1 d . . .
H26 H 0.8368 0.9684 0.1099 0.094 Uiso 1 1 calc R . .
C27 C 0.9810(12) 0.9497(8) 0.2952(5) 0.056(3) Uani 1 1 d . . .
C28 C 1.0969(11) 0.9535(8) 0.2626(6) 0.055(3) Uani 1 1 d . . .
H28 H 1.1270 0.8975 0.2485 0.066 Uiso 1 1 calc R . .
C29 C 1.1720(16) 1.0404(11) 0.2499(8) 0.079(4) Uani 1 1 d . . .
H29 H 1.2532 1.0412 0.2274 0.095 Uiso 1 1 calc R . .
C30 C 1.1373(19) 1.1194(11) 0.2669(8) 0.092(5) Uani 1 1 d . . .
H30 H 1.1943 1.1765 0.2588 0.111 Uiso 1 1 calc R . .
C31 C 1.0118(15) 1.1206(9) 0.2983(8) 0.077(4) Uani 1 1 d . . .
H31 H 0.9842 1.1783 0.3092 0.092 Uiso 1 1 calc R . .
C32 C 0.9301(12) 1.0365(8) 0.3127(7) 0.060(3) Uani 1 1 d . . .
H32 H 0.8463 1.0353 0.3328 0.072 Uiso 1 1 calc R . .
C33 C 0.7522(11) 0.8637(7) 0.3746(6) 0.050(2) Uani 1 1 d . . .
C34 C 0.8043(14) 0.8755(9) 0.4588(6) 0.070(3) Uani 1 1 d . . .
H34 H 0.8994 0.8704 0.4791 0.084 Uiso 1 1 calc R . .
C35 C 0.7208(14) 0.8947(9) 0.5141(8) 0.066(3) Uani 1 1 d . . .
H35 H 0.7564 0.9013 0.5707 0.079 Uiso 1 1 calc R . .
C36 C 0.5841(18) 0.9035(8) 0.4814(8) 0.078(4) Uani 1 1 d . . .
H36 H 0.5263 0.9183 0.5171 0.093 Uiso 1 1 calc R . .
C37 C 0.5251(13) 0.8914(7) 0.3964(7) 0.062(3) Uani 1 1 d . . .
H37 H 0.4305 0.8973 0.3759 0.074 Uiso 1 1 calc R . .
C38 C 0.6158(12) 0.8698(8) 0.3434(7) 0.058(3) Uani 1 1 d . . .
H38 H 0.5803 0.8598 0.2867 0.069 Uiso 1 1 calc R . .
C39 C 0.9810(10) 0.7692(7) 0.3584(6) 0.046(2) Uani 1 1 d . . .
C40 C 1.1089(13) 0.8137(9) 0.4147(7) 0.063(3) Uani 1 1 d . . .
H40 H 1.1402 0.8806 0.4247 0.075 Uiso 1 1 calc R . .
C41 C 1.1937(13) 0.7572(12) 0.4577(9) 0.083(4) Uani 1 1 d . . .
H41 H 1.2852 0.7863 0.4918 0.099 Uiso 1 1 calc R . .
C42 C 1.1399(14) 0.6608(11) 0.4484(9) 0.081(4) Uani 1 1 d . . .
H42 H 1.1904 0.6251 0.4812 0.097 Uiso 1 1 calc R . .
C43 C 1.0149(15) 0.6151(10) 0.3929(9) 0.082(4) Uani 1 1 d . . .
H43 H 0.9847 0.5482 0.3847 0.098 Uiso 1 1 calc R . .
C44 C 0.9277(14) 0.6697(8) 0.3462(7) 0.066(3) Uani 1 1 d . . .
H44 H 0.8394 0.6394 0.3094 0.079 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'
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'
W W -0.8490 6.8722 '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
S5 W1 S5 101.75(9) 2_666 . ?
S5 W1 S4 77.17(9) 2_666 . ?
S5 W1 S4 117.86(9) . . ?
S5 W1 S1 113.51(10) 2_666 . ?
S5 W1 S1 77.14(9) . . ?
S4 W1 S1 160.52(9) . . ?
S5 W1 S3 157.79(10) 2_666 . ?
S5 W1 S3 83.70(11) . . ?
S4 W1 S3 81.26(9) . . ?
S1 W1 S3 88.66(10) . . ?
S5 W1 S2 86.44(11) 2_666 . ?
S5 W1 S2 157.86(10) . . ?
S4 W1 S2 83.89(10) . . ?
S1 W1 S2 80.72(9) . . ?
S3 W1 S2 96.48(13) . . ?
S5 W1 W1 51.09(7) 2_666 2_666 ?
S5 W1 W1 50.66(7) . 2_666 ?
S4 W1 W1 101.30(7) . 2_666 ?
S1 W1 W1 97.95(6) . 2_666 ?
S3 W1 W1 130.10(9) . 2_666 ?
S2 W1 W1 133.41(9) . 2_666 ?
C3 S1 W1 109.0(3) . . ?
C1 S2 W1 107.6(4) . . ?
C5 S3 W1 107.9(4) . . ?
C7 S4 W1 108.9(4) . . ?
W1 S5 W1 78.25(9) 2_666 . ?
N5 P1 C21 114.6(4) . . ?
N5 P1 C9 107.6(5) . . ?
C21 P1 C9 108.3(5) . . ?
N5 P1 C15 111.4(5) . . ?
C21 P1 C15 108.6(5) . . ?
C9 P1 C15 106.1(5) . . ?
N5 P2 C39 109.6(5) . . ?
N5 P2 C33 111.4(5) . . ?
C39 P2 C33 104.9(5) . . ?
N5 P2 C27 114.6(4) . . ?
C39 P2 C27 107.9(5) . . ?
C33 P2 C27 108.0(5) . . ?
P1 N5 P2 143.3(5) . . ?
C3 C1 C2 119.8(10) . . ?
C3 C1 S2 122.5(8) . . ?
C2 C1 S2 117.4(8) . . ?
N2 C2 C1 174.7(19) . . ?
C1 C3 C4 122.7(9) . . ?
C1 C3 S1 120.1(7) . . ?
C4 C3 S1 117.1(7) . . ?
N1 C4 C3 179.0(14) . . ?
C7 C5 C6 117.8(10) . . ?
C7 C5 S3 121.2(8) . . ?
C6 C5 S3 120.6(8) . . ?
N3 C6 C5 174.1(17) . . ?
C5 C7 C8 121.4(9) . . ?
C5 C7 S4 120.5(8) . . ?
C8 C7 S4 118.1(8) . . ?
N4 C8 C7 178.4(13) . . ?
C10 C9 C14 120.3(10) . . ?
C10 C9 P1 120.5(8) . . ?
C14 C9 P1 119.1(9) . . ?
C9 C10 C11 120.7(12) . . ?
C9 C10 H10 119.6 . . ?
C11 C10 H10 119.6 . . ?
C12 C11 C10 120.2(14) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 H11 119.9 . . ?
C11 C12 C13 118.7(13) . . ?
C11 C12 H12 120.6 . . ?
C13 C12 H12 120.6 . . ?
C14 C13 C12 121.3(14) . . ?
C14 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C13 C14 C9 118.6(14) . . ?
C13 C14 H14 120.7 . . ?
C9 C14 H14 120.7 . . ?
C20 C15 C16 117.1(11) . . ?
C20 C15 P1 121.3(8) . . ?
C16 C15 P1 121.6(10) . . ?
C15 C16 C17 118.8(14) . . ?
C15 C16 H16 120.6 . . ?
C17 C16 H16 120.6 . . ?
C18 C17 C16 118.8(17) . . ?
C18 C17 H17 120.6 . . ?
C16 C17 H17 120.6 . . ?
C17 C18 C19 125.0(17) . . ?
C17 C18 H18 117.5 . . ?
C19 C18 H18 117.5 . . ?
C20 C19 C18 119.9(16) . . ?
C20 C19 H19 120.1 . . ?
C18 C19 H19 120.1 . . ?
C19 C20 C15 120.1(13) . . ?
C19 C20 H20 119.9 . . ?
C15 C20 H20 119.9 . . ?
C22 C21 C26 119.2(12) . . ?
C22 C21 P1 121.8(9) . . ?
C26 C21 P1 118.8(10) . . ?
C23 C22 C21 118.3(13) . . ?
C23 C22 H22 120.8 . . ?
C21 C22 H22 120.8 . . ?
C24 C23 C22 124.3(15) . . ?
C24 C23 H23 117.8 . . ?
C22 C23 H23 117.8 . . ?
C25 C24 C23 117.5(14) . . ?
C25 C24 H24 121.2 . . ?
C23 C24 H24 121.2 . . ?
C24 C25 C26 124.7(16) . . ?
C24 C25 H25 117.7 . . ?
C26 C25 H25 117.7 . . ?
C21 C26 C25 115.9(15) . . ?
C21 C26 H26 122.1 . . ?
C25 C26 H26 122.1 . . ?
C28 C27 C32 119.7(10) . . ?
C28 C27 P2 122.6(9) . . ?
C32 C27 P2 117.1(9) . . ?
C27 C28 C29 119.7(12) . . ?
C27 C28 H28 120.2 . . ?
C29 C28 H28 120.2 . . ?
C30 C29 C28 123.8(14) . . ?
C30 C29 H29 118.1 . . ?
C28 C29 H29 118.1 . . ?
C29 C30 C31 119.8(12) . . ?
C29 C30 H30 120.1 . . ?
C31 C30 H30 120.1 . . ?
C32 C31 C30 120.0(13) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 H31 120.0 . . ?
C31 C32 C27 116.8(11) . . ?
C31 C32 H32 121.6 . . ?
C27 C32 H32 121.6 . . ?
C38 C33 C34 120.2(11) . . ?
C38 C33 P2 119.2(8) . . ?
C34 C33 P2 120.6(9) . . ?
C33 C34 C35 122.7(12) . . ?
C33 C34 H34 118.7 . . ?
C35 C34 H34 118.7 . . ?
C36 C35 C34 116.3(12) . . ?
C36 C35 H35 121.9 . . ?
C34 C35 H35 121.9 . . ?
C35 C36 C37 123.5(12) . . ?
C35 C36 H36 118.3 . . ?
C37 C36 H36 118.3 . . ?
C36 C37 C38 117.1(12) . . ?
C36 C37 H37 121.5 . . ?
C38 C37 H37 121.5 . . ?
C33 C38 C37 120.2(11) . . ?
C33 C38 H38 119.9 . . ?
C37 C38 H38 119.9 . . ?
C40 C39 C44 120.9(10) . . ?
C40 C39 P2 121.8(8) . . ?
C44 C39 P2 116.9(8) . . ?
C39 C40 C41 119.8(12) . . ?
C39 C40 H40 120.1 . . ?
C41 C40 H40 120.1 . . ?
C42 C41 C40 119.4(12) . . ?
C42 C41 H41 120.3 . . ?
C40 C41 H41 120.3 . . ?
C43 C42 C41 121.7(11) . . ?
C43 C42 H42 119.2 . . ?
C41 C42 H42 119.2 . . ?
C42 C43 C44 120.3(12) . . ?
C42 C43 H43 119.9 . . ?
C44 C43 H43 119.9 . . ?
C39 C44 C43 117.5(11) . . ?
C39 C44 H44 121.2 . . ?
C43 C44 H44 121.2 . . ?
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
W1 S5 2.315(3) 2_666 ?
W1 S5 2.329(3) . ?
W1 S4 2.383(3) . ?
W1 S1 2.385(3) . ?
W1 S3 2.441(3) . ?
W1 S2 2.455(3) . ?
W1 W1 2.9304(11) 2_666 ?
S1 C3 1.741(10) . ?
S2 C1 1.691(12) . ?
S3 C5 1.691(11) . ?
S4 C7 1.720(11) . ?
S5 W1 2.315(3) 2_666 ?
P1 N5 1.568(8) . ?
P1 C21 1.792(11) . ?
P1 C9 1.799(10) . ?
P1 C15 1.828(10) . ?
P2 N5 1.571(8) . ?
P2 C39 1.794(9) . ?
P2 C33 1.801(11) . ?
P2 C27 1.821(10) . ?
N1 C4 1.104(14) . ?
N2 C2 1.096(15) . ?
N3 C6 1.114(15) . ?
N4 C8 1.132(13) . ?
C1 C3 1.351(14) . ?
C1 C2 1.468(17) . ?
C3 C4 1.456(15) . ?
C5 C7 1.393(14) . ?
C5 C6 1.434(15) . ?
C7 C8 1.438(15) . ?
C9 C10 1.327(14) . ?
C9 C14 1.393(14) . ?
C10 C11 1.387(16) . ?
C10 H10 0.9300 . ?
C11 C12 1.34(2) . ?
C11 H11 0.9300 . ?
C12 C13 1.39(2) . ?
C12 H12 0.9300 . ?
C13 C14 1.353(19) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
C15 C20 1.359(15) . ?
C15 C16 1.384(16) . ?
C16 C17 1.44(2) . ?
C16 H16 0.9300 . ?
C17 C18 1.20(2) . ?
C17 H17 0.9300 . ?
C18 C19 1.34(2) . ?
C18 H18 0.9300 . ?
C19 C20 1.337(16) . ?
C19 H19 0.9300 . ?
C20 H20 0.9300 . ?
C21 C22 1.392(17) . ?
C21 C26 1.403(16) . ?
C22 C23 1.375(18) . ?
C22 H22 0.9300 . ?
C23 C24 1.32(2) . ?
C23 H23 0.9300 . ?
C24 C25 1.31(2) . ?
C24 H24 0.9300 . ?
C25 C26 1.425(19) . ?
C25 H25 0.9300 . ?
C26 H26 0.9300 . ?
C27 C28 1.328(15) . ?
C27 C32 1.449(15) . ?
C28 C29 1.372(17) . ?
C28 H28 0.9300 . ?
C29 C30 1.26(2) . ?
C29 H29 0.9300 . ?
C30 C31 1.41(2) . ?
C30 H30 0.9300 . ?
C31 C32 1.377(16) . ?
C31 H31 0.9300 . ?
C32 H32 0.9300 . ?
C33 C38 1.334(14) . ?
C33 C34 1.380(14) . ?
C34 C35 1.382(16) . ?
C34 H34 0.9300 . ?
C35 C36 1.355(19) . ?
C35 H35 0.9300 . ?
C36 C37 1.402(17) . ?
C36 H36 0.9300 . ?
C37 C38 1.414(15) . ?
C37 H37 0.9300 . ?
C38 H38 0.9300 . ?
C39 C40 1.370(14) . ?
C39 C44 1.392(14) . ?
C40 C41 1.423(16) . ?
C40 H40 0.9300 . ?
C41 C42 1.355(19) . ?
C41 H41 0.9300 . ?
C42 C43 1.349(19) . ?
C42 H42 0.9300 . ?
C43 C44 1.447(15) . ?
C43 H43 0.9300 . ?
C44 H44 0.9300 . ?
