#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:24:39 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179326 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/23/4322383.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_4322383
loop_
_publ_author_name
'Christine A. Goddard'
'R. H. Holm'
_publ_section_title
;
 Synthesis and Reactivity Aspects of the Bis(dithiolene) Chalcogenide
 Series [WIVQ(S2C2R2)2]2- (Q = O, S, Se)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5389
_journal_page_last               5398
_journal_paper_doi               10.1021/ic9903329
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C47 H67 N O3 S4 W'
_chemical_formula_weight         1006.11
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 102.155(15)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.591(4)
_cell_length_b                   22.396(5)
_cell_length_c                   10.5719(15)
_cell_measurement_temperature    213(2)
_cell_volume                     4766.0(16)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_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  0.0632
_diffrn_reflns_av_sigmaI/netI    0.0715
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            25299
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    2.638
_exptl_crystal_density_diffrn    1.402
_exptl_crystal_F_000             2072
_refine_diff_density_max         2.173
_refine_diff_density_min         -1.527
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.042
_refine_ls_goodness_of_fit_obs   1.166
_refine_ls_matrix_type           full
_refine_ls_number_parameters     505
_refine_ls_number_reflns         8379
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_restrained_S_obs      1.166
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_obs          0.0446
_refine_ls_shift/esd_max         -0.012
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0500P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1059
_refine_ls_wR_factor_obs         0.0979
_reflns_number_observed          5897
_reflns_number_total             8391
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9903329_5.cif
_cod_data_source_block           cag31sa
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0500P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4765.9(16)
_cod_database_code               4322383
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
W1 W 0.621861(12) 0.405492(11) 1.49855(2) 0.03053(9) Uani 1 d . .
O1 O 0.6200(2) 0.4194(2) 1.6574(4) 0.0391(11) Uani 1 d . .
S1 S 0.51236(8) 0.43395(7) 1.3995(2) 0.0328(4) Uani 1 d . .
S2 S 0.58017(8) 0.31071(7) 1.4204(2) 0.0359(4) Uani 1 d . .
S3 S 0.66409(8) 0.48463(7) 1.3956(2) 0.0357(4) Uani 1 d . .
S4 S 0.72781(8) 0.36440(7) 1.5046(2) 0.0407(4) Uani 1 d . .
C1A C 0.4960(3) 0.4906(3) 1.2750(7) 0.044(2) Uani 1 d . .
H1AA H 0.5201(3) 0.5267(3) 1.3063(7) 0.065 Uiso 1 calc R .
H1AB H 0.4488(3) 0.4991(3) 1.2533(7) 0.065 Uiso 1 calc R .
H1AC H 0.5103(3) 0.4764(3) 1.1986(7) 0.065 Uiso 1 calc R .
C1 C 0.4638(3) 0.3707(3) 1.3246(6) 0.0317(14) Uani 1 d . .
C2 C 0.3946(3) 0.3840(3) 1.2644(6) 0.0311(14) Uani 1 d . .
C3 C 0.3570(3) 0.4219(3) 1.3227(7) 0.040(2) Uani 1 d . .
H3A H 0.3760(3) 0.4389(3) 1.4032(7) 0.048 Uiso 1 calc R .
C4 C 0.2925(4) 0.4352(3) 1.2660(7) 0.053(2) Uani 1 d . .
H4A H 0.2683(4) 0.4620(3) 1.3068(7) 0.063 Uiso 1 calc R .
C5 C 0.2625(4) 0.4093(3) 1.1477(7) 0.053(2) Uani 1 d . .
H5A H 0.2178(4) 0.4170(3) 1.1099(7) 0.064 Uiso 1 calc R .
C6 C 0.3000(4) 0.3722(4) 1.0881(7) 0.054(2) Uani 1 d . .
H6A H 0.2809(4) 0.3555(4) 1.0073(7) 0.064 Uiso 1 calc R .
C7 C 0.3649(3) 0.3590(3) 1.1448(6) 0.044(2) Uani 1 d . .
H7A H 0.3894(3) 0.3331(3) 1.1028(6) 0.053 Uiso 1 calc R .
C8 C 0.4950(3) 0.3182(3) 1.3427(6) 0.0305(14) Uani 1 d . .
C9 C 0.4620(3) 0.2603(3) 1.2992(6) 0.0308(14) Uani 1 d . .
C10 C 0.4879(3) 0.2236(3) 1.2164(6) 0.039(2) Uani 1 d . .
H10A H 0.5259(3) 0.2357(3) 1.1871(6) 0.047 Uiso 1 calc R .
C11 C 0.4581(4) 0.1692(3) 1.1763(7) 0.045(2) Uani 1 d . .
H11A H 0.4758(4) 0.1448(3) 1.1197(7) 0.054 Uiso 1 calc R .
C12 C 0.4031(4) 0.1511(3) 1.2194(7) 0.055(2) Uani 1 d . .
H12A H 0.3831(4) 0.1142(3) 1.1927(7) 0.066 Uiso 1 calc R .
C13 C 0.3769(4) 0.1874(3) 1.3024(8) 0.053(2) Uani 1 d . .
H13A H 0.3388(4) 0.1752(3) 1.3312(8) 0.064 Uiso 1 calc R .
C14 C 0.4065(3) 0.2412(3) 1.3429(7) 0.046(2) Uani 1 d . .
H14A H 0.3890(3) 0.2651(3) 1.4007(7) 0.056 Uiso 1 calc R .
C15 C 0.7509(3) 0.4723(3) 1.4083(6) 0.040(2) Uani 1 d . .
C16 C 0.7840(3) 0.5189(3) 1.3429(7) 0.046(2) Uani 1 d . .
C17 C 0.8260(4) 0.5026(4) 1.2614(7) 0.058(2) Uani 1 d . .
H17A H 0.8348(4) 0.4619(4) 1.2513(7) 0.070 Uiso 1 calc R .
C18 C 0.8550(4) 0.5446(5) 1.1949(9) 0.084(3) Uani 1 d . .
H18A H 0.8842(4) 0.5328(5) 1.1422(9) 0.100 Uiso 1 calc R .
C19 C 0.8402(5) 0.6044(6) 1.2077(11) 0.096(4) Uani 1 d . .
H19A H 0.8592(5) 0.6333(6) 1.1621(11) 0.115 Uiso 1 calc R .
C20 C 0.7987(5) 0.6219(4) 1.2850(11) 0.081(3) Uani 1 d . .
H20A H 0.7894(5) 0.6626(4) 1.2936(11) 0.097 Uiso 1 calc R .
C21 C 0.7703(4) 0.5788(4) 1.3511(8) 0.063(2) Uani 1 d . .
H21A H 0.7408(4) 0.5910(4) 1.4030(8) 0.076 Uiso 1 calc R .
C22 C 0.7789(3) 0.4223(3) 1.4637(6) 0.039(2) Uani 1 d . .
C23 C 0.8509(4) 0.4108(3) 1.4958(7) 0.048(2) Uani 1 d . .
C24 C 0.8964(4) 0.4552(4) 1.5480(8) 0.065(2) Uani 1 d . .
H24A H 0.8806(4) 0.4938(4) 1.5596(8) 0.079 Uiso 1 calc R .
C25 C 0.9634(5) 0.4442(6) 1.5829(10) 0.085(3) Uani 1 d . .
H25A H 0.9926(5) 0.4747(6) 1.6197(10) 0.102 Uiso 1 calc R .
C26 C 0.9876(5) 0.3883(6) 1.5638(10) 0.092(4) Uani 1 d . .
H26A H 1.0336(5) 0.3812(6) 1.5846(10) 0.111 Uiso 1 calc R .
C27 C 0.9444(5) 0.3427(5) 1.5143(10) 0.088(3) Uani 1 d . .
H27A H 0.9607(5) 0.3043(5) 1.5034(10) 0.105 Uiso 1 calc R .
C28 C 0.8769(4) 0.3543(4) 1.4808(8) 0.063(2) Uani 1 d . .
H28A H 0.8478(4) 0.3232(4) 1.4470(8) 0.076 Uiso 1 calc R .
N1 N 0.6662(3) 0.3678(3) 2.0167(5) 0.048(2) Uani 1 d . .
C29 C 0.6802(5) 0.4249(4) 2.0923(8) 0.073(3) Uani 1 d . .
H29A H 0.7284(5) 0.4294(4) 2.1207(8) 0.087 Uiso 1 calc R .
H29B H 0.6615(5) 0.4218(4) 2.1699(8) 0.087 Uiso 1 calc R .
C30 C 0.6523(5) 0.4811(4) 2.0175(9) 0.086(3) Uani 1 d . .
H30A H 0.6635(5) 0.5158(4) 2.0726(9) 0.130 Uiso 1 calc R .
H30B H 0.6044(5) 0.4777(4) 1.9909(9) 0.130 Uiso 1 calc R .
H30C H 0.6715(5) 0.4853(4) 1.9416(9) 0.130 Uiso 1 calc R .
C31 C 0.7069(4) 0.3672(4) 1.9118(7) 0.058(2) Uani 1 d . .
H31A H 0.6917(4) 0.4000(4) 1.8514(7) 0.069 Uiso 1 calc R .
H31B H 0.7535(4) 0.3749(4) 1.9522(7) 0.069 Uiso 1 calc R .
C32 C 0.7030(5) 0.3098(4) 1.8359(8) 0.073(3) Uani 1 d . .
H32A H 0.7302(5) 0.3132(4) 1.7716(8) 0.109 Uiso 1 calc R .
H32B H 0.6573(5) 0.3023(4) 1.7932(8) 0.109 Uiso 1 calc R .
H32C H 0.7191(5) 0.2771(4) 1.8942(8) 0.109 Uiso 1 calc R .
C33 C 0.5948(4) 0.3598(3) 1.9551(7) 0.052(2) Uani 1 d . .
H33A H 0.5890(4) 0.3196(3) 1.9176(7) 0.062 Uiso 1 calc R .
H33B H 0.5834(4) 0.3884(3) 1.8837(7) 0.062 Uiso 1 calc R .
C34 C 0.5457(5) 0.3676(4) 2.0431(9) 0.083(3) Uani 1 d . .
H34A H 0.5009(5) 0.3615(4) 1.9936(9) 0.125 Uiso 1 calc R .
H34B H 0.5496(5) 0.4076(4) 2.0789(9) 0.125 Uiso 1 calc R .
H34C H 0.5553(5) 0.3387(4) 2.1128(9) 0.125 Uiso 1 calc R .
C35 C 0.6886(4) 0.3162(4) 2.1122(7) 0.062(2) Uani 1 d . .
H35A H 0.6653(4) 0.3199(4) 2.1837(7) 0.075 Uiso 1 calc R .
H35B H 0.6746(4) 0.2785(4) 2.0677(7) 0.075 Uiso 1 calc R .
C36 C 0.7612(5) 0.3129(4) 2.1673(9) 0.084(3) Uani 1 d . .
H36A H 0.7704(5) 0.2792(4) 2.2259(9) 0.126 Uiso 1 calc R .
H36B H 0.7756(5) 0.3495(4) 2.2141(9) 0.126 Uiso 1 calc R .
H36C H 0.7849(5) 0.3080(4) 2.0978(9) 0.126 Uiso 1 calc R .
O2 O 0.8245(6) 0.7358(5) 0.6051(10) 0.152(4) Uani 1 d . .
C37 C 0.8662(7) 0.7118(7) 0.8315(14) 0.155(6) Uani 1 d . .
H37A H 0.8630(7) 0.7537(7) 0.8526(14) 0.233 Uiso 1 calc R .
H37B H 0.9047(7) 0.6943(7) 0.8883(14) 0.233 Uiso 1 calc R .
H37C H 0.8264(7) 0.6912(7) 0.8427(14) 0.233 Uiso 1 calc R .
C38 C 0.9359(8) 0.7412(7) 0.6740(18) 0.185(8) Uani 1 d . .
H38A H 0.9301(8) 0.7828(7) 0.6949(18) 0.277 Uiso 1 calc R .
H38B H 0.9428(8) 0.7382(7) 0.5862(18) 0.277 Uiso 1 calc R .
H38C H 0.9743(8) 0.7250(7) 0.7336(18) 0.277 Uiso 1 calc R .
C39 C 0.7595(6) 0.7149(5) 0.5964(14) 0.127(5) Uani 1 d . .
H39A H 0.7288(6) 0.7398(5) 0.5365(14) 0.191 Uiso 1 calc R .
H39B H 0.7484(6) 0.7166(5) 0.6811(14) 0.191 Uiso 1 calc R .
H39C H 0.7562(6) 0.6740(5) 0.5655(14) 0.191 Uiso 1 calc R .
C40 C 0.8736(7) 0.7056(7) 0.6855(13) 0.116(4) Uani 1 d . .
C41 C 0.8785(6) 0.6391(6) 0.6541(13) 0.126(5) Uani 1 d . .
H41A H 0.8380(6) 0.6190(6) 0.6630(13) 0.189 Uiso 1 calc R .
H41B H 0.9160(6) 0.6215(6) 0.7135(13) 0.189 Uiso 1 calc R .
H41C H 0.8846(6) 0.6347(6) 0.5661(13) 0.189 Uiso 1 calc R .
O3 O 0.8701(6) 0.4119(5) 0.9823(13) 0.169(4) Uani 1 d . .
C42 C 0.9348(8) 0.3612(12) 1.1184(18) 0.281(14) Uani 1 d . .
H42A H 0.9454(8) 0.3976(12) 1.1683(18) 0.422 Uiso 1 calc R .
H42B H 0.9727(8) 0.3345(12) 1.1363(18) 0.422 Uiso 1 calc R .
H42C H 0.8968(8) 0.3420(12) 1.1420(18) 0.422 Uiso 1 calc R .
C43 C 0.8991(8) 0.3325(6) 0.8625(19) 0.166(7) Uani 1 d . .
H43A H 0.8908(8) 0.3526(6) 0.7794(19) 0.249 Uiso 1 calc R .
H43B H 0.8593(8) 0.3115(6) 0.8727(19) 0.249 Uiso 1 calc R .
H43C H 0.9351(8) 0.3042(6) 0.8669(19) 0.249 Uiso 1 calc R .
C44 C 0.9840(6) 0.4101(7) 0.9517(16) 0.156(6) Uani 1 d . .
H44A H 0.9964(6) 0.4393(7) 1.0203(16) 0.233 Uiso 1 calc R .
H44B H 0.9766(6) 0.4301(7) 0.8685(16) 0.233 Uiso 1 calc R .
H44C H 1.0193(6) 0.3810(7) 0.9569(16) 0.233 Uiso 1 calc R .
C45 C 0.9175(8) 0.3771(10) 0.9673(15) 0.167(8) Uani 1 d . .
C46 C 0.8507(8) 0.4504(6) 0.8599(16) 0.167(7) Uani 1 d . .
H46A H 0.8149(8) 0.4772(6) 0.8689(16) 0.250 Uiso 1 calc R .
H46B H 0.8360(8) 0.4247(6) 0.7854(16) 0.250 Uiso 1 calc R .
H46C H 0.8888(8) 0.4735(6) 0.8480(16) 0.250 Uiso 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'
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
O1 W1 S3 113.8(2) . . ?
O1 W1 S4 104.8(2) . . ?
S3 W1 S4 82.86(6) . . ?
O1 W1 S1 99.74(15) . . ?
S3 W1 S1 90.17(6) . . ?
S4 W1 S1 155.26(6) . . ?
O1 W1 S2 115.0(2) . . ?
S3 W1 S2 131.17(6) . . ?
S4 W1 S2 85.70(6) . . ?
S1 W1 S2 81.11(6) . . ?
C1A S1 C1 103.2(3) . . ?
C1A S1 W1 121.7(2) . . ?
C1 S1 W1 111.6(2) . . ?
C8 S2 W1 109.0(2) . . ?
C15 S3 W1 108.2(2) . . ?
C22 S4 W1 107.5(2) . . ?
C8 C1 C2 129.5(6) . . ?
C8 C1 S1 114.9(5) . . ?
C2 C1 S1 115.3(4) . . ?
C3 C2 C7 117.9(6) . . ?
C3 C2 C1 121.2(6) . . ?
C7 C2 C1 120.9(6) . . ?
C4 C3 C2 121.6(6) . . ?
C3 C4 C5 120.3(7) . . ?
C6 C5 C4 118.4(7) . . ?
C5 C6 C7 121.2(7) . . ?
C6 C7 C2 120.5(6) . . ?
C1 C8 C9 123.2(5) . . ?
C1 C8 S2 123.2(5) . . ?
C9 C8 S2 113.6(4) . . ?
C10 C9 C14 118.7(6) . . ?
C10 C9 C8 119.9(5) . . ?
C14 C9 C8 121.4(6) . . ?
C9 C10 C11 120.6(6) . . ?
C12 C11 C10 120.1(7) . . ?
C11 C12 C13 119.8(7) . . ?
C14 C13 C12 120.3(7) . . ?
C13 C14 C9 120.6(7) . . ?
C22 C15 C16 126.3(6) . . ?
C22 C15 S3 119.6(5) . . ?
C16 C15 S3 113.8(5) . . ?
C21 C16 C17 117.3(7) . . ?
C21 C16 C15 122.1(7) . . ?
C17 C16 C15 120.4(7) . . ?
C18 C17 C16 121.8(9) . . ?
C17 C18 C19 118.7(10) . . ?
C20 C19 C18 121.0(9) . . ?
C19 C20 C21 119.2(10) . . ?
C16 C21 C20 121.9(10) . . ?
C15 C22 C23 124.6(6) . . ?
C15 C22 S4 119.6(5) . . ?
C23 C22 S4 115.8(5) . . ?
C28 C23 C24 116.7(7) . . ?
C28 C23 C22 121.6(7) . . ?
C24 C23 C22 121.6(7) . . ?
C25 C24 C23 122.0(9) . . ?
C24 C25 C26 119.9(10) . . ?
C25 C26 C27 120.1(9) . . ?
C26 C27 C28 119.3(10) . . ?
C27 C28 C23 121.9(8) . . ?
C33 N1 C29 113.4(6) . . ?
C33 N1 C31 108.9(5) . . ?
C29 N1 C31 108.7(6) . . ?
C33 N1 C35 109.2(6) . . ?
C29 N1 C35 107.0(6) . . ?
C31 N1 C35 109.6(6) . . ?
N1 C29 C30 114.5(7) . . ?
C32 C31 N1 114.8(6) . . ?
N1 C33 C34 116.2(6) . . ?
C36 C35 N1 115.5(6) . . ?
C40 O2 C39 116.8(12) . . ?
O2 C40 C41 115.0(12) . . ?
O2 C40 C38 102.5(13) . . ?
C41 C40 C38 113.1(11) . . ?
O2 C40 C37 110.8(10) . . ?
C41 C40 C37 108.6(11) . . ?
C38 C40 C37 106.5(13) . . ?
C45 O3 C46 107.8(12) . . ?
O3 C45 C43 114.9(16) . . ?
O3 C45 C42 91.5(13) . . ?
C43 C45 C42 124.4(20) . . ?
O3 C45 C44 114.9(19) . . ?
C43 C45 C44 109.0(12) . . ?
C42 C45 C44 101.0(14) . . ?
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 O1 1.716(4) . ?
W1 S3 2.341(2) . ?
W1 S4 2.356(2) . ?
W1 S1 2.365(2) . ?
W1 S2 2.372(2) . ?
S1 C1A 1.808(6) . ?
S1 C1 1.815(6) . ?
S2 C8 1.781(6) . ?
S3 C15 1.786(7) . ?
S4 C22 1.779(7) . ?
C1 C8 1.334(8) . ?
C1 C2 1.463(8) . ?
C2 C3 1.380(9) . ?
C2 C7 1.400(9) . ?
C3 C4 1.370(9) . ?
C4 C5 1.400(10) . ?
C5 C6 1.373(10) . ?
C6 C7 1.377(9) . ?
C8 C9 1.491(8) . ?
C9 C10 1.387(8) . ?
C9 C14 1.388(9) . ?
C10 C11 1.390(9) . ?
C11 C12 1.369(10) . ?
C12 C13 1.386(10) . ?
C13 C14 1.377(9) . ?
C15 C22 1.337(9) . ?
C15 C16 1.494(9) . ?
C16 C21 1.378(10) . ?
C16 C17 1.391(10) . ?
C17 C18 1.383(11) . ?
C18 C19 1.387(15) . ?
C19 C20 1.358(15) . ?
C20 C21 1.391(12) . ?
C22 C23 1.473(10) . ?
C23 C28 1.396(11) . ?
C23 C24 1.398(10) . ?
C24 C25 1.373(12) . ?
C25 C26 1.378(14) . ?
C26 C27 1.383(14) . ?
C27 C28 1.384(11) . ?
N1 C33 1.487(9) . ?
N1 C29 1.503(10) . ?
N1 C31 1.525(9) . ?
N1 C35 1.540(9) . ?
C29 C30 1.531(11) . ?
C31 C32 1.508(11) . ?
C33 C34 1.521(10) . ?
C35 C36 1.487(11) . ?
O2 C40 1.356(13) . ?
O2 C39 1.404(12) . ?
C37 C40 1.59(2) . ?
C38 C40 1.54(2) . ?
C40 C41 1.53(2) . ?
O3 C45 1.284(14) . ?
O3 C46 1.54(2) . ?
C42 C45 1.60(2) . ?
C43 C45 1.48(2) . ?
C44 C45 1.59(2) . ?
