#------------------------------------------------------------------------------
#$Date: 2018-09-27 07:13:35 +0300 (Thu, 27 Sep 2018) $
#$Revision: 211196 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/01/4310148.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_4310148
loop_
_publ_author_name
'Benlai Wu'
'Daqiang Yuan'
'Benyong Lou'
'Lei Han'
'Caiping Liu'
'Chunxi Zhang'
'Maochun Hong'
_publ_section_title
;
Dynamic Formation of Coordination Polymers versus Tetragonal Prisms and
Unexpected Magnetic Superexchange Coupling Mediated by Encapsulated Anions
in the Cobalt(II) 1,3-Bis(pyrid-4-ylthio)propan-2-one Series
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9175
_journal_page_last               9184
_journal_paper_doi               10.1021/ic050455v
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C61 H81 Cl4 Co2 N9 O12 S8'
_chemical_formula_sum            'C61 H81 Cl4 Co2 N9 O12 S8'
_chemical_formula_weight         1648.50
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 113.520(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   21.668(3)
_cell_length_b                   15.8946(15)
_cell_length_c                   13.8390(15)
_cell_measurement_reflns_used    3686
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      22.49
_cell_measurement_theta_min      2.56
_cell_volume                     4370.2(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Smart CCD'
_diffrn_measurement_method       'ω scan'
_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  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0250
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10740
_diffrn_reflns_theta_full        22.49
_diffrn_reflns_theta_max         22.49
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    0.746
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9136
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1716
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.040
_refine_diff_density_min         -0.491
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     283
_refine_ls_number_reflns         2978
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.170
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0851
_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)+(0.1521P)²+17.5464P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2520
_refine_ls_wR_factor_ref         0.2588
_reflns_number_gt                2724
_reflns_number_total             2978
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic050455vsi20050327_010405_3.cif
_cod_data_source_block           3
_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.

'_exptl_absorpt_correction_type' value 'Multi-scan' changed
to 'multi-scan' 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        4370.3(9)
_cod_database_code               4310148
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, 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
Co1 Co 0.5000 0.17728(8) 0.5000 0.0438(5) Uani 1 2 d S . .
Cl1 Cl 0.5000 0.32978(16) 0.5000 0.0653(8) Uani 1 2 d S . .
Cl2 Cl 0.5000 0.0000 0.5000 0.0497(9) Uani 1 4 d S . .
Cl3 Cl 0.5000 0.0000 0.0000 0.0674(11) Uani 1 4 d S . .
S1 S 0.31405(15) 0.17547(19) -0.01840(16) 0.1079(12) Uani 1 1 d . . .
S2 S 0.76753(10) 0.17365(10) 0.37099(16) 0.0572(6) Uani 1 1 d . . .
O1 O 0.2803(5) 0.0000 0.0235(7) 0.119(4) Uani 1 2 d S . .
O2 O 0.7217(3) 0.0000 0.3117(5) 0.0475(15) Uani 1 2 d S . .
O3 O 0.8329(7) -0.0307(9) 0.6667(12) 0.045(4) Uani 0.25 1 d PDU . .
O4 O 0.9278(9) 0.0000 0.2303(14) 0.185(6) Uani 1 2 d SU . .
O5 O 0.4807(13) 0.2973(15) 0.003(2) 0.097(8) Uani 0.25 1 d PDU . .
O6 O 0.5725(5) 0.0000 0.2489(8) 0.133(5) Uani 1 2 d S . .
O7 O 0.8385(8) -0.0337(9) 0.2260(12) 0.128(6) Uani 0.50 1 d PU . .
N1 N 0.4400(2) 0.1697(3) 0.3344(4) 0.0441(13) Uani 1 1 d . . .
N2 N 0.5884(2) 0.1754(3) 0.4644(4) 0.0431(13) Uani 1 1 d . . .
N3 N 0.8012(8) -0.0218(9) 0.7860(12) 0.027(5) Uani 0.25 1 d PU . .
C1 C 0.3893(3) 0.2229(6) 0.2893(5) 0.067(2) Uani 1 1 d . . .
H1 H 0.3789 0.2605 0.3322 0.081 Uiso 1 1 calc R . .
C2 C 0.3514(4) 0.2253(6) 0.1830(6) 0.080(3) Uani 1 1 d . . .
H2 H 0.3166 0.2642 0.1552 0.096 Uiso 1 1 calc R . .
C3 C 0.4527(3) 0.1179(4) 0.2699(5) 0.0463(15) Uani 1 1 d . . .
H3 H 0.4879 0.0799 0.2996 0.056 Uiso 1 1 calc R . .
C4 C 0.4182(3) 0.1159(4) 0.1634(5) 0.0560(19) Uani 1 1 d . . .
H4 H 0.4305 0.0785 0.1225 0.067 Uiso 1 1 calc R . .
C5 C 0.3650(4) 0.1696(5) 0.1170(5) 0.064(2) Uani 1 1 d . . .
C6 C 0.3319(4) 0.0805(5) -0.0707(5) 0.070(2) Uani 1 1 d . . .
H6A H 0.3104 0.0831 -0.1470 0.084 Uiso 1 1 calc R . .
H6B H 0.3801 0.0772 -0.0513 0.084 Uiso 1 1 calc R . .
C7 C 0.3092(5) 0.0000 -0.0340(8) 0.074(3) Uani 1 2 d S . .
C8 C 0.5956(4) 0.2292(5) 0.3960(6) 0.0594(19) Uani 1 1 d . . .
H8 H 0.5622 0.2693 0.3655 0.071 Uiso 1 1 calc R . .
C9 C 0.6504(4) 0.2286(5) 0.3673(6) 0.0598(19) Uani 1 1 d . . .
H9 H 0.6530 0.2674 0.3188 0.072 Uiso 1 1 calc R . .
C10 C 0.6377(3) 0.1212(4) 0.5073(5) 0.0428(15) Uani 1 1 d . . .
H10 H 0.6341 0.0831 0.5558 0.051 Uiso 1 1 calc R . .
C11 C 0.6944(3) 0.1167(4) 0.4854(5) 0.0449(15) Uani 1 1 d . . .
H11 H 0.7282 0.0780 0.5201 0.054 Uiso 1 1 calc R . .
C12 C 0.7002(3) 0.1706(4) 0.4110(5) 0.0432(16) Uani 1 1 d . . .
C13 C 0.8145(3) 0.0791(4) 0.4280(5) 0.0519(17) Uani 1 1 d . . .
H13A H 0.8568 0.0803 0.4193 0.062 Uiso 1 1 calc R . .
H13B H 0.8249 0.0786 0.5030 0.062 Uiso 1 1 calc R . .
C14 C 0.7777(4) 0.0000 0.3800(7) 0.039(2) Uani 1 2 d S . .
C15 C 0.7493(16) -0.0327(17) 0.769(2) 0.061(7) Uani 0.25 1 d PU . .
C16 C 0.7926(17) -0.092(2) 0.828(3) 0.074(9) Uani 0.25 1 d PU . .
C17 C 0.8364(9) 0.0000 0.7362(14) 0.050(4) Uani 0.50 2 d SPDU . .
C18 C 0.9970(19) 0.0000 0.306(3) 0.237(14) Uani 1 2 d SU . .
C19 C 0.4653(17) 0.3206(17) -0.132(2) 0.155(11) Uani 0.50 1 d PDU . .
C20 C 0.4692(15) 0.2394(17) -0.077(2) 0.148(10) Uani 0.50 1 d PDU . .
H6C H 0.6156 0.0000 0.2773 0.177 Uiso 1 2 d SR . .
H6D H 0.5611 0.0000 0.1815 0.177 Uiso 1 2 d SR . .
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 '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 Co1 N1 173.6(3) 2_656 . ?
N1 Co1 N2 91.64(18) 2_656 . ?
N1 Co1 N2 88.27(18) . . ?
N1 Co1 N2 88.27(18) 2_656 2_656 ?
N1 Co1 N2 91.64(18) . 2_656 ?
N2 Co1 N2 178.4(3) . 2_656 ?
N1 Co1 Cl1 93.22(14) 2_656 . ?
N1 Co1 Cl1 93.22(14) . . ?
N2 Co1 Cl1 90.80(13) . . ?
N2 Co1 Cl1 90.80(13) 2_656 . ?
C5 S1 C6 104.0(3) . . ?
C12 S2 C13 103.5(3) . . ?
O3 O3 C17 62.4(9) 6 . ?
O5 O5 C20 79(3) 2_655 . ?
O5 O5 C20 66(3) 2_655 2_655 ?
C20 O5 C20 90(3) . 2_655 ?
O5 O5 C19 79(4) 2_655 2_655 ?
C20 O5 C19 143(3) . 2_655 ?
C20 O5 C19 54.0(13) 2_655 2_655 ?
O5 O5 C19 72(4) 2_655 . ?
C20 O5 C19 53.7(14) . . ?
C20 O5 C19 129(2) 2_655 . ?
C19 O5 C19 143(2) 2_655 . ?
C3 N1 C1 115.9(5) . . ?
C3 N1 Co1 123.9(4) . . ?
C1 N1 Co1 120.1(4) . . ?
C10 N2 C8 115.9(5) . . ?
C10 N2 Co1 122.8(4) . . ?
C8 N2 Co1 121.3(4) . . ?
N3 N3 C15 99.3(17) 6 . ?
N3 N3 C17 74.1(7) 6 . ?
C15 N3 C17 137(2) . . ?
N3 N3 C16 148.6(15) 6 . ?
C15 N3 C16 69(2) . . ?
C17 N3 C16 134.7(18) . . ?
N3 N3 C15 50.6(13) 6 6 ?
C15 N3 C15 49(3) . 6 ?
C17 N3 C15 111.5(16) . 6 ?
C16 N3 C15 111(2) . 6 ?
N3 N3 C16 20.6(10) 6 6 ?
C15 N3 C16 90(2) . 6 ?
C17 N3 C16 93.4(12) . 6 ?
C16 N3 C16 128(2) . 6 ?
C15 N3 C16 44.4(16) 6 6 ?
N1 C1 C2 123.4(6) . . ?
C1 C2 C5 119.8(7) . . ?
N1 C3 C4 125.0(6) . . ?
C3 C4 C5 119.2(6) . . ?
C4 C5 C2 116.8(6) . . ?
C4 C5 S1 125.8(5) . . ?
C2 C5 S1 117.4(5) . . ?
C7 C6 S1 115.0(6) . . ?
O1 C7 C6 123.1(5) . . ?
O1 C7 C6 123.1(5) . 6 ?
C6 C7 C6 113.6(9) . 6 ?
N2 C8 C9 123.6(6) . . ?
C12 C9 C8 119.4(6) . . ?
N2 C10 C11 124.7(6) . . ?
C10 C11 C12 119.0(6) . . ?
C9 C12 C11 117.3(6) . . ?
C9 C12 S2 116.8(5) . . ?
C11 C12 S2 125.8(5) . . ?
C14 C13 S2 113.4(5) . . ?
O2 C14 C13 122.7(4) . . ?
O2 C14 C13 122.7(4) . 6 ?
C13 C14 C13 114.5(8) . 6 ?
C15 C15 N3 80.7(17) 6 . ?
C15 C15 C16 134.1(19) 6 . ?
N3 C15 C16 64(2) . . ?
C15 C15 N3 50.6(13) 6 6 ?
N3 C15 N3 30.1(14) . 6 ?
C16 C15 N3 91(2) . 6 ?
N3 C16 C15 47.4(18) . . ?
N3 C16 N3 10.8(7) . 6 ?
C15 C16 N3 45.0(16) . 6 ?
O3 C17 O3 55.1(19) . 6 ?
O3 C17 N3 122.1(14) . . ?
O3 C17 N3 141.8(19) 6 . ?
O3 C17 N3 141.8(19) . 6 ?
O3 C17 N3 122.1(14) 6 6 ?
N3 C17 N3 31.9(14) . 6 ?
C20 C19 O5 53.8(15) . 2_655 ?
C20 C19 O5 48.6(12) . . ?
O5 C19 O5 28.3(16) 2_655 . ?
O5 C20 O5 35(2) . 2_655 ?
O5 C20 C19 78(2) . . ?
O5 C20 C19 72.2(18) 2_655 . ?
O5 C20 C20 47.2(17) . 2_655 ?
O5 C20 C20 43.2(14) 2_655 2_655 ?
C19 C20 C20 115.0(19) . 2_655 ?
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
Co1 N1 2.140(5) 2_656 ?
Co1 N1 2.140(5) . ?
Co1 N2 2.159(5) . ?
Co1 N2 2.159(5) 2_656 ?
Co1 Cl1 2.424(3) . ?
S1 C5 1.757(7) . ?
S1 C6 1.782(8) . ?
S2 C12 1.756(6) . ?
S2 C13 1.810(7) . ?
O1 C7 1.192(13) . ?
O2 C14 1.205(10) . ?
O3 O3 0.97(3) 6 ?
O3 C17 1.053(14) . ?
O4 C18 1.45(4) . ?
O5 O5 0.87(5) 2_655 ?
O5 C20 1.383(19) . ?
O5 C20 1.48(4) 2_655 ?
O5 C19 1.75(4) 2_655 ?
O5 C19 1.80(5) . ?
O7 O7 1.07(3) 6 ?
N1 C3 1.321(8) . ?
N1 C1 1.330(8) . ?
N2 C10 1.315(8) . ?
N2 C8 1.331(8) . ?
N3 N3 0.69(3) 6 ?
N3 C15 1.07(3) . ?
N3 C17 1.26(2) . ?
N3 C16 1.30(4) . ?
N3 C15 1.36(3) 6 ?
N3 C16 1.93(4) 6 ?
C1 C2 1.370(10) . ?
C2 C5 1.385(10) . ?
C3 C4 1.362(9) . ?
C4 C5 1.371(9) . ?
C6 C7 1.529(10) . ?
C7 C6 1.529(10) 6 ?
C8 C9 1.395(10) . ?
C9 C12 1.363(10) . ?
C10 C11 1.380(8) . ?
C11 C12 1.383(9) . ?
C13 C14 1.495(8) . ?
C14 C13 1.495(8) 6 ?
C15 C15 1.04(5) 6 ?
C15 C16 1.35(4) . ?
C15 N3 1.36(3) 6 ?
C16 N3 1.93(4) 6 ?
C17 O3 1.053(14) 6 ?
C17 N3 1.26(2) 6 ?
C19 C20 1.486(19) . ?
C19 O5 1.75(4) 2_655 ?
C20 O5 1.48(4) 2_655 ?
C20 C20 2.02(5) 2_655 ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Co1 N1 C3 -44.4(5) 2_656 . . . ?
N2 Co1 N1 C3 44.9(5) . . . . ?
N2 Co1 N1 C3 -133.5(5) 2_656 . . . ?
Cl1 Co1 N1 C3 135.6(5) . . . . ?
N1 Co1 N1 C1 140.3(6) 2_656 . . . ?
N2 Co1 N1 C1 -130.4(6) . . . . ?
N2 Co1 N1 C1 51.2(6) 2_656 . . . ?
Cl1 Co1 N1 C1 -39.7(6) . . . . ?
N1 Co1 N2 C10 47.1(5) 2_656 . . . ?
N1 Co1 N2 C10 -126.4(5) . . . . ?
N2 Co1 N2 C10 -39.6(5) 2_656 . . . ?
Cl1 Co1 N2 C10 140.4(5) . . . . ?
N1 Co1 N2 C8 -133.7(5) 2_656 . . . ?
N1 Co1 N2 C8 52.7(5) . . . . ?
N2 Co1 N2 C8 139.5(5) 2_656 . . . ?
Cl1 Co1 N2 C8 -40.5(5) . . . . ?
C3 N1 C1 C2 0.2(12) . . . . ?
Co1 N1 C1 C2 175.8(7) . . . . ?
N1 C1 C2 C5 0.7(15) . . . . ?
C1 N1 C3 C4 0.2(10) . . . . ?
Co1 N1 C3 C4 -175.2(5) . . . . ?
N1 C3 C4 C5 -1.4(12) . . . . ?
C3 C4 C5 C2 2.2(12) . . . . ?
C3 C4 C5 S1 -179.3(6) . . . . ?
C1 C2 C5 C4 -1.8(14) . . . . ?
C1 C2 C5 S1 179.5(7) . . . . ?
C6 S1 C5 C4 15.6(9) . . . . ?
C6 S1 C5 C2 -165.9(8) . . . . ?
C5 S1 C6 C7 66.4(7) . . . . ?
S1 C6 C7 O1 1.6(12) . . . . ?
S1 C6 C7 C6 -173.8(4) . . . 6 ?
C10 N2 C8 C9 1.6(10) . . . . ?
Co1 N2 C8 C9 -177.5(6) . . . . ?
N2 C8 C9 C12 -0.3(12) . . . . ?
C8 N2 C10 C11 -0.4(9) . . . . ?
Co1 N2 C10 C11 178.7(5) . . . . ?
N2 C10 C11 C12 -2.1(10) . . . . ?
C8 C9 C12 C11 -2.2(10) . . . . ?
C8 C9 C12 S2 179.9(6) . . . . ?
C10 C11 C12 C9 3.3(9) . . . . ?
C10 C11 C12 S2 -179.1(5) . . . . ?
C13 S2 C12 C9 -171.1(5) . . . . ?
C13 S2 C12 C11 11.3(6) . . . . ?
C12 S2 C13 C14 67.7(5) . . . . ?
S2 C13 C14 O2 -1.6(9) . . . . ?
S2 C13 C14 C13 -178.1(3) . . . 6 ?
N3 N3 C15 C15 0.000(3) 6 . . 6 ?
C17 N3 C15 C15 -77(2) . . . 6 ?
C16 N3 C15 C15 149.8(17) . . . 6 ?
C16 N3 C15 C15 18.4(11) 6 . . 6 ?
N3 N3 C15 C16 -149.8(17) 6 . . . ?
C17 N3 C15 C16 134(3) . . . . ?
C15 N3 C15 C16 -149.8(17) 6 . . . ?
C16 N3 C15 C16 -131(3) 6 . . . ?
C17 N3 C15 N3 -77(2) . . . 6 ?
C16 N3 C15 N3 149.8(17) . . . 6 ?
C15 N3 C15 N3 0.000(3) 6 . . 6 ?
C16 N3 C15 N3 18.4(11) 6 . . 6 ?
N3 N3 C16 C15 72(3) 6 . . . ?
C17 N3 C16 C15 -136(3) . . . . ?
C15 N3 C16 C15 23.9(19) 6 . . . ?
C16 N3 C16 C15 72(3) 6 . . . ?
C15 N3 C16 N3 -72(3) . . . 6 ?
C17 N3 C16 N3 152(5) . . . 6 ?
C15 N3 C16 N3 -48(3) 6 . . 6 ?
C16 N3 C16 N3 0.00(5) 6 . . 6 ?
C15 C15 C16 N3 -44(2) 6 . . . ?
N3 C15 C16 N3 -14.6(10) 6 . . . ?
C15 C15 C16 N3 -29.1(15) 6 . . 6 ?
N3 C15 C16 N3 14.6(10) . . . 6 ?
O3 O3 C17 N3 134(2) 6 . . . ?
O3 O3 C17 N3 99(2) 6 . . 6 ?
N3 N3 C17 O3 -138.4(19) 6 . . . ?
C15 N3 C17 O3 -52(3) . . . . ?
C16 N3 C17 O3 57(4) . . . . ?
C15 N3 C17 O3 -104(2) 6 . . . ?
C16 N3 C17 O3 -145.5(19) 6 . . . ?
N3 N3 C17 O3 -65.5(19) 6 . . 6 ?
C15 N3 C17 O3 21(4) . . . 6 ?
C16 N3 C17 O3 129(3) . . . 6 ?
C15 N3 C17 O3 -31(3) 6 . . 6 ?
C16 N3 C17 O3 -73(2) 6 . . 6 ?
C15 N3 C17 N3 86(3) . . . 6 ?
C16 N3 C17 N3 -165(3) . . . 6 ?
C15 N3 C17 N3 34.7(18) 6 . . 6 ?
C16 N3 C17 N3 -7.1(14) 6 . . 6 ?
O5 O5 C19 C20 89(2) 2_655 . . . ?
C20 O5 C19 C20 52(4) 2_655 . . . ?
C19 O5 C19 C20 132(4) 2_655 . . . ?
C20 O5 C19 O5 -89(2) . . . 2_655 ?
C20 O5 C19 O5 -36(3) 2_655 . . 2_655 ?
C19 O5 C19 O5 43(4) 2_655 . . 2_655 ?
C20 O5 C20 O5 -66(2) 2_655 . . 2_655 ?
C19 O5 C20 O5 -55(4) 2_655 . . 2_655 ?
C19 O5 C20 O5 76(3) . . . 2_655 ?
O5 O5 C20 C19 -76(3) 2_655 . . . ?
C20 O5 C20 C19 -142(3) 2_655 . . . ?
C19 O5 C20 C19 -131(3) 2_655 . . . ?
O5 O5 C20 C20 66(2) 2_655 . . 2_655 ?
C19 O5 C20 C20 11(3) 2_655 . . 2_655 ?
C19 O5 C20 C20 142(3) . . . 2_655 ?
O5 C19 C20 O5 36(2) 2_655 . . . ?
O5 C19 C20 O5 -36(2) . . . 2_655 ?
O5 C19 C20 C20 6(2) 2_655 . . 2_655 ?
O5 C19 C20 C20 -29.8(19) . . . 2_655 ?
