#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:12:49 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179317 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/14/4321432.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_4321432
loop_
_publ_author_name
'Núria Duran'
'William Clegg'
'Lourdes Cucurull-Sánchez'
'Robert A. Coxall'
'Hermas R. Jiménez'
'José-María Moratal'
'Francesc Lloret'
'Pilar González-Duarte'
_publ_section_title
;
 Unprecedented Stabilization of Cobalt(II) in a Tetrahedral S2O2
 Environment: The Use of a Redox-Noninnocent Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4821
_journal_page_last               4832
_journal_paper_doi               10.1021/ic000223q
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C74 H110 Co2 N4 Na2 O16 S6'
_chemical_formula_weight         1667.86
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 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                 92.659(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.1680(2)
_cell_length_b                   17.9288(2)
_cell_length_c                   19.1155(2)
_cell_measurement_reflns_used    16520
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      28.46
_cell_measurement_theta_min      2.03
_cell_volume                     4165.70(9)
_computing_cell_refinement       'local programs'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'SHELXTL and local programs'
_computing_structure_refinement  'Siemens SHELXTL'
_computing_structure_solution    'Siemens SHELXTL'
_diffrn_ambient_temperature      160(2)
_diffrn_measurement_device       'Siemens SMART CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_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  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0298
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            24942
_diffrn_reflns_theta_max         28.46
_diffrn_reflns_theta_min         1.56
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.622
_exptl_absorpt_correction_T_max  0.806
_exptl_absorpt_correction_T_min  0.650
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.330
_exptl_crystal_description       block
_exptl_crystal_F_000             1764
_exptl_crystal_size_max          0.76
_exptl_crystal_size_mid          0.62
_exptl_crystal_size_min          0.46
_refine_diff_density_max         0.888
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       0.0007(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.125
_refine_ls_goodness_of_fit_obs   1.123
_refine_ls_matrix_type           full
_refine_ls_number_parameters     602
_refine_ls_number_reflns         9396
_refine_ls_number_restraints     310
_refine_ls_restrained_S_all      1.254
_refine_ls_restrained_S_obs      1.256
_refine_ls_R_factor_all          0.0792
_refine_ls_R_factor_obs          0.0671
_refine_ls_shift/esd_max         -0.010
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0963P)²+7.2090P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2054
_refine_ls_wR_factor_obs         0.1850
_reflns_number_observed          7965
_reflns_number_total             9411
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000223q_2.cif
_cod_data_source_block           compound3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0963P)^2^+7.2090P] 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^)+(0.0963P)^2^+7.2090P] 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        4165.70(6)
_cod_database_code               4321432
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Co Co 0.61976(4) 0.29453(3) 0.38656(3) 0.0312(2) Uani 1 d . .
S1 S 0.47851(9) 0.23590(6) 0.33555(6) 0.0466(3) Uani 1 d DU .
X1 O 0.4827(11) 0.1904(7) 0.2848(6) 0.039(4) Uani 0.223(8) d PDU .
X2 O 0.3781(11) 0.2853(8) 0.3412(7) 0.044(4) Uani 0.223(8) d PDU .
C1 C 0.4246(4) 0.1800(3) 0.4008(3) 0.0514(12) Uani 1 d . .
C2 C 0.3777(6) 0.1122(4) 0.3795(4) 0.083(2) Uani 1 d . .
H2 H 0.3813(6) 0.0974(4) 0.3320(4) 0.100 Uiso 1 calc R .
C3 C 0.3262(7) 0.0660(4) 0.4257(5) 0.117(4) Uani 1 d . .
H3 H 0.2932(7) 0.0207(4) 0.4097(5) 0.140 Uiso 1 calc R .
C4 C 0.3232(7) 0.0862(4) 0.4947(5) 0.101(3) Uani 1 d . .
H4 H 0.2905(7) 0.0537(4) 0.5271(5) 0.121 Uiso 1 calc R .
C5 C 0.3674(5) 0.1534(3) 0.5175(4) 0.070(2) Uani 1 d . .
H5 H 0.3636(5) 0.1674(3) 0.5653(4) 0.084 Uiso 1 calc R .
C6 C 0.4175(4) 0.2008(3) 0.4710(3) 0.0500(11) Uani 1 d . .
C7 C 0.4577(3) 0.2744(2) 0.4997(2) 0.0394(9) Uani 1 d . .
O1 O 0.5361(2) 0.3079(2) 0.47221(14) 0.0357(6) Uani 1 d . .
O2 O 0.4123(3) 0.3000(2) 0.5522(2) 0.0545(9) Uani 1 d . .
S2 S 0.69477(9) 0.18719(6) 0.42083(6) 0.0398(2) Uani 1 d . .
C8 C 0.8381(3) 0.2010(2) 0.4205(2) 0.0367(8) Uani 1 d . .
C9 C 0.9016(4) 0.1368(3) 0.4089(2) 0.0444(10) Uani 1 d . .
H9 H 0.8660(4) 0.0901(3) 0.4021(2) 0.053 Uiso 1 calc R .
C10 C 1.0150(4) 0.1407(3) 0.4075(2) 0.0503(11) Uani 1 d . .
H10 H 1.0562(4) 0.0968(3) 0.3993(2) 0.060 Uiso 1 calc R .
C11 C 1.0691(4) 0.2081(3) 0.4178(2) 0.0494(11) Uani 1 d . .
H11 H 1.1469(4) 0.2109(3) 0.4157(2) 0.059 Uiso 1 calc R .
C12 C 1.0079(4) 0.2716(3) 0.4313(2) 0.0424(9) Uani 1 d . .
H12 H 1.0447(4) 0.3177(3) 0.4395(2) 0.051 Uiso 1 calc R .
C13 C 0.8923(3) 0.2688(2) 0.4331(2) 0.0373(8) Uani 1 d . .
C14 C 0.8368(3) 0.3398(2) 0.4538(2) 0.0392(9) Uani 1 d . .
O3 O 0.7341(2) 0.35034(15) 0.43913(15) 0.0356(6) Uani 1 d . .
O4 O 0.8924(3) 0.3872(2) 0.4873(2) 0.0539(9) Uani 1 d . .
S3 S 0.71081(8) 0.29311(6) 0.28990(5) 0.0400(3) Uani 1 d . .
C15 C 0.6333(3) 0.3424(2) 0.2262(2) 0.0360(8) Uani 1 d . .
C16 C 0.6587(4) 0.3267(3) 0.1564(2) 0.0445(10) Uani 1 d . .
H16 H 0.7133(4) 0.2903(3) 0.1479(2) 0.053 Uiso 1 calc R .
C17 C 0.6070(5) 0.3623(3) 0.1001(2) 0.0548(12) Uani 1 d . .
H17 H 0.6258(5) 0.3500(3) 0.0538(2) 0.066 Uiso 1 calc R .
C18 C 0.5268(5) 0.4166(3) 0.1111(2) 0.0565(12) Uani 1 d . .
H18 H 0.4901(5) 0.4411(3) 0.0726(2) 0.068 Uiso 1 calc R .
C19 C 0.5024(4) 0.4337(3) 0.1786(2) 0.0454(10) Uani 1 d . .
H19 H 0.4493(4) 0.4713(3) 0.1864(2) 0.054 Uiso 1 calc R .
C20 C 0.5534(3) 0.3974(2) 0.2366(2) 0.0340(8) Uani 1 d . .
C21 C 0.5239(3) 0.4254(2) 0.3073(2) 0.0329(8) Uani 1 d . .
O5 O 0.5586(2) 0.39325(15) 0.36324(13) 0.0336(6) Uani 1 d . .
O6 O 0.4677(3) 0.4837(2) 0.3098(2) 0.0489(8) Uani 1 d . .
Na Na 0.59925(13) 0.43548(9) 0.47966(8) 0.0361(3) Uani 1 d . .
O7 O 0.5339(3) 0.5515(2) 0.43464(15) 0.0415(7) Uani 1 d . .
O8 O 0.7433(4) 0.4664(3) 0.5564(3) 0.097(2) Uani 1 d . .
N1 N 0.8471(3) 0.5535(2) 0.3093(2) 0.0411(8) Uani 1 d D .
C22 C 0.8917(5) 0.4851(3) 0.3465(4) 0.066(2) Uani 0.885(7) d PD 1
C23 C 1.0183(5) 0.4834(4) 0.3536(5) 0.101(3) Uani 1 d D .
C24 C 0.8851(5) 0.6250(3) 0.3449(3) 0.0556(15) Uani 0.885(7) d PD 1
C25 C 0.8490(6) 0.6285(5) 0.4219(4) 0.087(2) Uani 1 d D .
C26 C 0.8867(5) 0.5612(4) 0.2329(3) 0.061(2) Uani 0.885(7) d PD 1
C27 C 0.8546(7) 0.4931(5) 0.1873(4) 0.092(2) Uani 1 d D .
C28 C 0.7223(4) 0.5460(3) 0.3055(3) 0.0457(12) Uani 0.885(7) d PD 1
C29 C 0.6627(4) 0.6153(3) 0.2772(3) 0.0612(14) Uani 1 d D .
C22X C 0.9739(15) 0.5551(13) 0.3185(16) 0.029(7) Uani 0.115(7) d PD 2
C24X C 0.8141(24) 0.5486(13) 0.3902(10) 0.034(8) Uani 0.115(7) d PD 2
C26X C 0.8135(30) 0.4858(16) 0.2644(13) 0.054(12) Uani 0.115(7) d PD 2
C28X C 0.7923(17) 0.6249(14) 0.2815(16) 0.038(9) Uani 0.115(7) d PD 2
N2 N 0.6819(3) 0.2334(3) 0.6793(2) 0.0626(12) Uani 1 d D .
C30 C 0.8030(6) 0.2284(5) 0.6799(5) 0.057(2) Uani 0.634(7) d PD 1
C31 C 0.8647(5) 0.2542(5) 0.6220(4) 0.085(2) Uani 1 d D .
C32 C 0.6285(7) 0.2015(4) 0.6081(4) 0.049(2) Uani 0.634(7) d PD 1
C33 C 0.6532(9) 0.1183(4) 0.6016(5) 0.067(3) Uani 0.634(7) d PD 1
C34 C 0.6331(7) 0.2030(5) 0.7397(4) 0.056(2) Uani 0.634(7) d PD 1
C35 C 0.5036(5) 0.2067(4) 0.7405(4) 0.078(2) Uani 1 d D .
C36 C 0.6488(7) 0.3220(4) 0.6679(4) 0.053(2) Uani 0.634(7) d PD 1
C37 C 0.6863(7) 0.3688(4) 0.7262(5) 0.095(2) Uani 1 d D .
C30X C 0.7480(12) 0.2222(16) 0.6191(8) 0.111(10) Uani 0.366(7) d PD 2
C32X C 0.7335(10) 0.1599(6) 0.7338(7) 0.045(3) Uani 0.366(7) d PD 2
C33X C 0.7232(14) 0.0859(8) 0.6977(17) 0.141(15) Uani 0.366(7) d PD 2
C34X C 0.5653(10) 0.2085(12) 0.6721(8) 0.076(6) Uani 0.366(7) d PD 2
C36X C 0.7070(11) 0.2888(6) 0.7385(9) 0.058(4) Uani 0.366(7) d PD 2
O9 O 0.7207(13) 0.6430(19) 0.6053(9) 0.120(9) Uani 0.49(4) d PU .
O10 O 0.7488(9) 0.5379(8) 0.7026(9) 0.114(7) Uani 0.45(2) d PU .
O11 O 0.7119(12) 0.5990(12) 0.6163(17) 0.147(9) Uani 0.53(4) d PU .
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'
Na Na 0.0362 0.0249 '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'
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
O3 Co O5 84.73(11) . . ?
O3 Co O1 83.89(11) . . ?
O5 Co O1 82.79(11) . . ?
O3 Co S3 93.66(9) . . ?
O5 Co S3 91.15(8) . . ?
O1 Co S3 173.63(9) . . ?
O3 Co S1 173.85(9) . . ?
O5 Co S1 92.87(9) . . ?
O1 Co S1 90.20(9) . . ?
S3 Co S1 92.05(5) . . ?
O3 Co S2 91.10(9) . . ?
O5 Co S2 175.32(8) . . ?
O1 Co S2 94.67(9) . . ?
S3 Co S2 91.24(4) . . ?
S1 Co S2 91.07(4) . . ?
X1 S1 X2 119.4(8) . . ?
X1 S1 C1 101.9(6) . . ?
X2 S1 C1 87.3(6) . . ?
X1 S1 Co 125.9(6) . . ?
X2 S1 Co 107.7(5) . . ?
C1 S1 Co 105.6(2) . . ?
C2 C1 C6 118.0(5) . . ?
C2 C1 S1 116.9(5) . . ?
C6 C1 S1 124.9(4) . . ?
C3 C2 C1 121.8(6) . . ?
C4 C3 C2 119.4(6) . . ?
C3 C4 C5 120.4(6) . . ?
C4 C5 C6 120.5(6) . . ?
C5 C6 C1 119.9(5) . . ?
C5 C6 C7 116.6(5) . . ?
C1 C6 C7 123.5(4) . . ?
O2 C7 O1 121.8(4) . . ?
O2 C7 C6 117.8(4) . . ?
O1 C7 C6 120.4(4) . . ?
C7 O1 Co 135.5(3) . . ?
C7 O1 Na 132.2(3) . . ?
Co O1 Na 89.40(11) . . ?
C8 S2 Co 105.70(14) . . ?
C13 C8 C9 118.6(4) . . ?
C13 C8 S2 125.5(3) . . ?
C9 C8 S2 115.8(3) . . ?
C10 C9 C8 121.1(5) . . ?
C9 C10 C11 120.6(4) . . ?
C10 C11 C12 119.0(4) . . ?
C11 C12 C13 121.2(4) . . ?
C8 C13 C12 119.4(4) . . ?
C8 C13 C14 124.6(4) . . ?
C12 C13 C14 115.9(4) . . ?
O4 C14 O3 120.9(4) . . ?
O4 C14 C13 118.2(4) . . ?
O3 C14 C13 120.9(4) . . ?
C14 O3 Co 134.5(3) . . ?
C14 O3 Na 134.3(2) . . ?
Co O3 Na 90.62(11) . . ?
C15 S3 Co 107.68(13) . . ?
C20 C15 C16 117.3(4) . . ?
C20 C15 S3 127.6(3) . . ?
C16 C15 S3 115.0(3) . . ?
C17 C16 C15 122.2(4) . . ?
C16 C17 C18 120.1(4) . . ?
C19 C18 C17 118.6(5) . . ?
C18 C19 C20 122.1(5) . . ?
C15 C20 C19 119.7(4) . . ?
C15 C20 C21 124.0(4) . . ?
C19 C20 C21 116.1(4) . . ?
O6 C21 O5 120.5(3) . . ?
O6 C21 C20 117.9(4) . . ?
O5 C21 C20 121.5(3) . . ?
C21 O5 Co 135.1(2) . . ?
C21 O5 Na 133.6(2) . . ?
Co O5 Na 90.83(11) . . ?
O8 Na O7 93.4(2) . 3_666 ?
O8 Na O7 104.6(2) . . ?
O7 Na O7 86.32(11) 3_666 . ?
O8 Na O5 142.4(2) . . ?
O7 Na O5 123.99(12) 3_666 . ?
O7 Na O5 83.58(11) . . ?
O8 Na O3 81.19(13) . . ?
O7 Na O3 141.93(12) 3_666 . ?
O7 Na O3 131.60(12) . . ?
O5 Na O3 67.08(10) . . ?
O8 Na O1 119.8(2) . . ?
O7 Na O1 84.74(11) 3_666 . ?
O7 Na O1 135.07(12) . . ?
O5 Na O1 65.92(10) . . ?
O3 Na O1 66.31(10) . . ?
Na O7 Na 93.68(11) 3_666 . ?
C22 N1 C24 112.5(4) . . ?
C22 N1 C28 106.7(4) . . ?
C24 N1 C28 112.3(4) . . ?
C28X N1 C26X 111.6(19) . . ?
C28X N1 C22X 116.2(12) . . ?
C26X N1 C22X 108.5(18) . . ?
C22 N1 C26 113.1(5) . . ?
C24 N1 C26 104.1(4) . . ?
C28 N1 C26 108.2(4) . . ?
C28X N1 C24X 104.8(15) . . ?
C26X N1 C24X 114.9(13) . . ?
C22X N1 C24X 100.6(16) . . ?
N1 C22 C23 113.2(5) . . ?
N1 C24 C25 111.4(5) . . ?
C27 C26 N1 112.2(5) . . ?
N1 C28 C29 113.7(4) . . ?
C23 C22X N1 111.3(13) . . ?
C25 C24X N1 103.8(13) . . ?
N1 C26X C27 111.6(16) . . ?
N1 C28X C29 110.1(14) . . ?
C34 N2 C30 114.9(6) . . ?
C30X N2 C34X 116.7(10) . . ?
C30X N2 C36X 125.4(11) . . ?
C34X N2 C36X 114.9(9) . . ?
C34 N2 C32 112.7(6) . . ?
C30 N2 C32 110.7(5) . . ?
C34 N2 C36 111.4(5) . . ?
C30 N2 C36 107.3(5) . . ?
C32 N2 C36 98.4(5) . . ?
C30X N2 C32X 99.7(11) . . ?
C34X N2 C32X 98.1(9) . . ?
C36X N2 C32X 89.7(7) . . ?
C31 C30 N2 121.9(6) . . ?
C33 C32 N2 110.4(6) . . ?
N2 C34 C35 116.4(6) . . ?
C37 C36 N2 112.9(5) . . ?
N2 C30X C31 118.0(14) . . ?
C33X C32X N2 111.6(13) . . ?
N2 C34X C35 115.4(10) . . ?
C37 C36X N2 119.3(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
Co O3 1.953(3) . ?
Co O5 1.963(3) . ?
Co O1 1.982(3) . ?
Co S3 2.1982(11) . ?
Co S1 2.2033(11) . ?
Co S2 2.2160(11) . ?
S1 X1 1.271(11) . ?
S1 X2 1.516(12) . ?
S1 C1 1.750(6) . ?
C1 C2 1.396(7) . ?
C1 C6 1.400(7) . ?
C2 C3 1.381(10) . ?
C3 C4 1.370(12) . ?
C4 C5 1.383(9) . ?
C5 C6 1.390(7) . ?
C6 C7 1.501(6) . ?
C7 O2 1.254(5) . ?
C7 O1 1.264(5) . ?
O1 Na 2.414(3) . ?
S2 C8 1.761(4) . ?
C8 C13 1.398(6) . ?
C8 C9 1.410(6) . ?
C9 C10 1.383(7) . ?
C10 C11 1.385(8) . ?
C11 C12 1.391(6) . ?
C12 C13 1.410(6) . ?
C13 C14 1.503(6) . ?
C14 O4 1.245(5) . ?
C14 O3 1.282(5) . ?
O3 Na 2.396(3) . ?
S3 C15 1.746(4) . ?
C15 C20 1.405(6) . ?
C15 C16 1.412(5) . ?
C16 C17 1.377(7) . ?
C17 C18 1.401(8) . ?
C18 C19 1.373(6) . ?
C19 C20 1.405(6) . ?
C20 C21 1.500(5) . ?
C21 O6 1.252(5) . ?
C21 O5 1.270(5) . ?
O5 Na 2.381(3) . ?
Na O8 2.300(4) . ?
Na O7 2.368(3) 3_666 ?
Na O7 2.374(3) . ?
O7 Na 2.368(3) 3_666 ?
N1 C22 1.507(7) . ?
N1 C24 1.513(6) . ?
N1 C28 1.524(6) . ?
N1 C28X 1.53(2) . ?
N1 C26X 1.53(2) . ?
N1 C22X 1.54(2) . ?
N1 C26 1.566(7) . ?
N1 C24X 1.62(2) . ?
C22 C23 1.541(8) . ?
C23 C22X 1.54(2) . ?
C24 C25 1.559(9) . ?
C25 C24X 1.61(2) . ?
C26 C27 1.540(9) . ?
C27 C26X 1.58(2) . ?
C28 C29 1.525(7) . ?
C29 C28X 1.58(2) . ?
N2 C34 1.430(9) . ?
N2 C30X 1.447(14) . ?
N2 C30 1.476(8) . ?
N2 C34X 1.487(12) . ?
N2 C36X 1.526(13) . ?
N2 C32 1.587(8) . ?
N2 C36 1.651(8) . ?
N2 C32X 1.776(12) . ?
C30 C31 1.442(11) . ?
C31 C30X 1.53(2) . ?
C32 C33 1.527(10) . ?
C34 C35 1.578(10) . ?
C35 C34X 1.538(15) . ?
C36 C37 1.453(11) . ?
C37 C36X 1.473(12) . ?
C32X C33X 1.50(2) . ?
