#------------------------------------------------------------------------------
#$Date: 2019-11-28 20:51:19 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244586 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/91/7239176.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_7239176
loop_
_publ_author_name
'Zou, Yang'
'Li, Yuanyuan'
'Yu, Chaoyong'
'Yin, Fei'
'Lah, Myoung Soo'
_publ_section_title
;
 A supramoleculear self-assembled flexible open framework based on the
 coordination of honeycomb layers possessing octahedral and tetrahedral
 CoII geometries
;
_journal_issue                   43
_journal_name_full               'RSC Advances'
_journal_page_first              19889
_journal_paper_doi               10.1039/c3ra43290d
_journal_volume                  3
_journal_year                    2013
_chemical_formula_moiety         'C36 H20 Cl Co2 N5 O12, C3 N O, 6(O)'
_chemical_formula_sum            'C39 H20 Cl Co2 N6 O19'
_chemical_formula_weight         1029.92
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 93.990(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.015(6)
_cell_length_b                   17.421(9)
_cell_length_c                   29.938(17)
_cell_measurement_reflns_used    4132
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.00
_cell_measurement_theta_min      2.33
_cell_volume                     5731(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker CCD'
_diffrn_measurement_method       '2θ/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  0.1750
_diffrn_reflns_av_sigmaI/netI    0.1944
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            28467
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_T_max  0.9342
_exptl_absorpt_correction_T_min  0.8463
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.194
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2076
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.144
_refine_diff_density_min         -0.684
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.953
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     574
_refine_ls_number_reflns         10082
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.953
_refine_ls_R_factor_all          0.2272
_refine_ls_R_factor_gt           0.1078
_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)+(0.1676P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2810
_refine_ls_wR_factor_ref         0.3267
_reflns_number_gt                4132
_reflns_number_total             10082
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3ra43290d.txt
_cod_data_source_block           111211ap21c
_cod_original_sg_symbol_H-M      ' P 21/c'
_cod_database_code               7239176
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Co1 Co 0.60061(9) 0.49916(6) 0.21927(4) 0.0519(4) Uani 1 1 d .
Co2 Co 0.87974(10) 0.48606(7) 0.28661(4) 0.0601(4) Uani 1 1 d .
Cl1 Cl 0.4188(2) 0.50113(16) 0.18028(9) 0.0758(7) Uani 1 1 d .
N1 N 0.4997(7) 0.8525(4) 0.3899(3) 0.078(3) Uani 1 1 d .
H1A H 0.4831 0.8938 0.3749 0.094 Uiso 1 1 calc R
N2 N 0.1534(6) 1.0339(4) 0.5493(2) 0.059(2) Uani 1 1 d .
H2A H 0.1409 1.0694 0.5295 0.071 Uiso 1 1 calc R
N3 N 0.4975(6) 1.1462(4) 0.3970(3) 0.077(3) Uani 1 1 d .
H3A H 0.5524 1.1118 0.4025 0.092 Uiso 1 1 calc R
O1 O 0.5048(8) 0.8028(4) 0.4588(2) 0.098(3) Uani 1 1 d .
O2 O 0.2787(5) 0.9352(4) 0.5715(2) 0.0681(18) Uani 1 1 d .
O3 O 0.3079(6) 1.1835(4) 0.4150(2) 0.091(2) Uani 1 1 d .
O4 O 0.6192(5) 0.5949(3) 0.2523(2) 0.0616(16) Uani 1 1 d .
O5 O 0.7565(5) 0.5632(4) 0.3072(2) 0.0670(17) Uani 1 1 d .
O6 O 0.8484(6) 0.5121(4) 0.2201(3) 0.082(2) Uani 1 1 d .
O7 O 0.7082(6) 0.4654(4) 0.1731(2) 0.079(2) Uani 1 1 d .
O8 O 0.7660(6) 0.3932(4) 0.2848(2) 0.080(2) Uani 1 1 d .
O9 O 0.5751(6) 0.4219(4) 0.2648(2) 0.0709(18) Uani 1 1 d .
C1 C 0.4276(6) 0.9296(5) 0.4483(3) 0.049(2) Uani 1 1 d .
C2 C 0.3645(7) 0.9267(5) 0.4875(3) 0.048(2) Uani 1 1 d .
H2 H 0.3607 0.8813 0.5037 0.058 Uiso 1 1 calc R
C3 C 0.3088(6) 0.9919(5) 0.5014(3) 0.046(2) Uani 1 1 d .
C4 C 0.3160(7) 1.0608(5) 0.4782(3) 0.049(2) Uani 1 1 d .
H4 H 0.2773 1.1047 0.4878 0.059 Uiso 1 1 calc R
C5 C 0.3817(6) 1.0630(5) 0.4405(2) 0.045(2) Uani 1 1 d .
C6 C 0.4367(7) 0.9972(5) 0.4255(3) 0.051(2) Uani 1 1 d .
H6 H 0.4799 0.9990 0.3999 0.062 Uiso 1 1 calc R
C7 C 0.4809(8) 0.8550(6) 0.4331(3) 0.061(2) Uani 1 1 d .
C8 C 0.5443(9) 0.7896(5) 0.3652(3) 0.063(3) Uani 1 1 d .
C9 C 0.5078(9) 0.7823(5) 0.3213(3) 0.066(3) Uani 1 1 d .
H9 H 0.4547 0.8183 0.3079 0.079 Uiso 1 1 calc R
C10 C 0.5476(8) 0.7231(5) 0.2965(3) 0.060(2) Uani 1 1 d .
H10 H 0.5218 0.7188 0.2664 0.072 Uiso 1 1 calc R
C11 C 0.6278(8) 0.6684(5) 0.3167(3) 0.059(2) Uani 1 1 d .
C12 C 0.6682(10) 0.6790(6) 0.3602(4) 0.085(3) Uani 1 1 d .
H12 H 0.7267 0.6461 0.3734 0.102 Uiso 1 1 calc R
C13 C 0.6242(10) 0.7369(7) 0.3847(4) 0.092(4) Uani 1 1 d .
H13 H 0.6483 0.7410 0.4150 0.110 Uiso 1 1 calc R
C14 C 0.6736(8) 0.6035(5) 0.2899(3) 0.047(2) Uani 1 1 d .
C15 C 0.2456(7) 0.9852(5) 0.5445(3) 0.052(2) Uani 1 1 d .
C16 C 0.0752(8) 1.0309(5) 0.5847(3) 0.060(2) Uani 1 1 d .
C17 C 0.1118(8) 1.0063(6) 0.6264(3) 0.075(3) Uani 1 1 d .
H17 H 0.1918 0.9909 0.6333 0.090 Uiso 1 1 calc R
C18 C 0.0269(8) 1.0048(6) 0.6588(3) 0.075(3) Uani 1 1 d .
H18 H 0.0521 0.9886 0.6876 0.090 Uiso 1 1 calc R
C19 C -0.0901(7) 1.0257(6) 0.6502(3) 0.058(2) Uani 1 1 d .
C20 C -0.1257(8) 1.0515(6) 0.6076(3) 0.080(3) Uani 1 1 d .
H20 H -0.2059 1.0664 0.6008 0.096 Uiso 1 1 calc R
C21 C -0.0426(7) 1.0553(6) 0.5747(3) 0.066(3) Uani 1 1 d .
H21 H -0.0663 1.0740 0.5463 0.079 Uiso 1 1 calc R
C22 C 0.8165(9) 0.4850(6) 0.1838(4) 0.065(3) Uani 1 1 d .
C23 C 0.3901(8) 1.1368(5) 0.4171(3) 0.063(3) Uani 1 1 d .
C24 C 0.5271(8) 1.2062(5) 0.3683(3) 0.061(2) Uani 1 1 d .
C25 C 0.4509(8) 1.2587(6) 0.3500(4) 0.078(3) Uani 1 1 d .
H25 H 0.3692 1.2569 0.3559 0.093 Uiso 1 1 calc R
C26 C 0.4903(8) 1.3155(6) 0.3226(4) 0.076(3) Uani 1 1 d .
H26 H 0.4344 1.3501 0.3094 0.091 Uiso 1 1 calc R
C27 C 0.6103(7) 1.3219(5) 0.3146(3) 0.056(2) Uani 1 1 d .
C28 C 0.6866(8) 1.2692(6) 0.3330(4) 0.089(4) Uani 1 1 d .
H28 H 0.7693 1.2731 0.3289 0.107 Uiso 1 1 calc R
C29 C 0.6454(9) 1.2086(6) 0.3583(4) 0.093(4) Uani 1 1 d .
H29 H 0.6987 1.1699 0.3684 0.112 Uiso 1 1 calc R
C30 C 0.6538(9) 0.3836(5) 0.2857(3) 0.061(2) Uani 1 1 d .
N1S N 1.1206(12) 0.3028(8) 0.2543(6) 0.171(6) Uani 1 1 d .
N2S N 1.2278(11) 0.5781(10) 0.2895(6) 0.173(6) Uani 1 1 d .
N3S N 0.9876(15) 0.1947(9) 0.4239(6) 0.171(6) Uani 1 1 d .
O1S O 1.0174(7) 0.4115(5) 0.2685(3) 0.111(3) Uani 1 1 d .
O2S O 1.0180(7) 0.5701(5) 0.2865(3) 0.110(3) Uani 1 1 d .
O3S O 0.9246(7) 0.4640(5) 0.3546(3) 0.107(3) Uani 1 1 d .
O4S O 1.0434(9) 0.1370(7) 0.4869(4) 0.154(5) Uani 1 1 d .
O5S O 0.144(2) 0.3933(15) 0.3905(8) 0.357(11) Uiso 1 1 d .
O6S O 0.855(3) 0.2871(19) 0.6000(12) 0.454(17) Uiso 1 1 d .
O7S O 0.578(3) 0.3922(19) 0.4448(11) 0.445(16) Uiso 1 1 d .
O8S O 0.169(3) 0.373(2) 0.4725(11) 0.461(17) Uiso 1 1 d .
O9S O 0.958(4) 0.374(3) 0.5967(13) 0.51(2) Uiso 1 1 d .
C1S C 1.0268(13) 0.3479(10) 0.2685(7) 0.162(8) Uani 1 1 d .
H1S H 0.9625 0.3211 0.2797 0.194 Uiso 1 1 calc R
C2S C 1.2162(18) 0.3480(12) 0.2285(8) 0.215(10) Uani 1 1 d .
C3S C 1.138(2) 0.2177(12) 0.2632(9) 0.227(11) Uani 1 1 d .
C4S C 1.1194(13) 0.5498(9) 0.3005(6) 0.130(5) Uani 1 1 d .
H4S H 1.1228 0.5101 0.3213 0.156 Uiso 1 1 calc R
C5S C 1.2280(18) 0.6387(12) 0.2538(6) 0.186(9) Uani 1 1 d .
C6S C 1.3435(13) 0.5479(13) 0.3090(8) 0.187(9) Uani 1 1 d .
C7S C 1.0525(13) 0.1431(10) 0.4456(6) 0.140(6) Uani 1 1 d .
C8S C 1.012(2) 0.1985(13) 0.3736(7) 0.203(9) Uani 1 1 d .
C9S C 0.899(2) 0.2465(14) 0.4478(11) 0.252(13) Uani 1 1 d .
O10S O 0.719(3) 0.4434(17) 0.4179(11) 0.404(14) Uiso 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'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 '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_3
O4 Co1 O9 104.6(3) .
O4 Co1 O7 124.4(3) .
O9 Co1 O7 114.0(3) .
O4 Co1 Cl1 108.0(2) .
O9 Co1 Cl1 101.9(2) .
O7 Co1 Cl1 101.4(2) .
O5 Co2 O8 96.3(2) .
O5 Co2 O6 94.4(3) .
O8 Co2 O6 95.0(3) .
O5 Co2 O1S 175.4(3) .
O8 Co2 O1S 87.4(3) .
O6 Co2 O1S 87.8(3) .
O5 Co2 O3S 86.8(3) .
O8 Co2 O3S 89.1(3) .
O6 Co2 O3S 175.6(3) .
O1S Co2 O3S 90.7(3) .
O5 Co2 O2S 92.2(3) .
O8 Co2 O2S 171.4(3) .
O6 Co2 O2S 85.3(3) .
O1S Co2 O2S 84.0(3) .
O3S Co2 O2S 90.4(4) .
C7 N1 C8 127.8(8) .
C7 N1 H1A 116.1 .
C8 N1 H1A 116.1 .
C15 N2 C16 124.3(7) .
C15 N2 H2A 117.9 .
C16 N2 H2A 117.9 .
C23 N3 C24 126.9(8) .
C23 N3 H3A 116.5 .
C24 N3 H3A 116.5 .
C14 O4 Co1 126.2(6) .
C14 O5 Co2 137.4(6) .
C22 O6 Co2 143.4(7) .
C22 O7 Co1 110.2(6) .
C30 O8 Co2 135.3(6) .
C30 O9 Co1 126.8(6) .
C6 C1 C2 120.3(7) .
C6 C1 C7 123.3(7) .
C2 C1 C7 116.4(8) .
C3 C2 C1 118.9(7) .
C3 C2 H2 120.6 .
C1 C2 H2 120.6 .
C2 C3 C4 121.3(7) .
C2 C3 C15 116.0(7) .
C4 C3 C15 122.6(7) .
C5 C4 C3 118.8(7) .
C5 C4 H4 120.6 .
C3 C4 H4 120.6 .
C4 C5 C6 120.5(7) .
C4 C5 C23 117.7(7) .
C6 C5 C23 121.7(7) .
C1 C6 C5 120.1(7) .
C1 C6 H6 119.9 .
C5 C6 H6 119.9 .
O1 C7 N1 123.7(8) .
O1 C7 C1 122.1(8) .
N1 C7 C1 114.3(9) .
C9 C8 C13 119.3(8) .
C9 C8 N1 119.0(9) .
C13 C8 N1 121.7(9) .
C8 C9 C10 121.0(9) .
C8 C9 H9 119.5 .
C10 C9 H9 119.5 .
C9 C10 C11 119.8(9) .
C9 C10 H10 120.1 .
C11 C10 H10 120.1 .
C12 C11 C10 118.2(8) .
C12 C11 C14 121.1(9) .
C10 C11 C14 120.6(9) .
C13 C12 C11 120.9(10) .
C13 C12 H12 119.5 .
C11 C12 H12 119.5 .
C12 C13 C8 120.6(10) .
C12 C13 H13 119.7 .
C8 C13 H13 119.7 .
O5 C14 O4 127.1(8) .
O5 C14 C11 118.2(8) .
O4 C14 C11 114.6(8) .
O2 C15 N2 125.0(7) .
O2 C15 C3 118.9(7) .
N2 C15 C3 116.0(8) .
C17 C16 C21 120.9(8) .
C17 C16 N2 123.0(8) .
C21 C16 N2 116.1(8) .
C16 C17 C18 118.5(8) .
C16 C17 H17 120.8 .
C18 C17 H17 120.8 .
C19 C18 C17 122.7(9) .
C19 C18 H18 118.6 .
C17 C18 H18 118.6 .
C18 C19 C20 118.0(8) .
C18 C19 C22 122.0(9) 4_476
C20 C19 C22 119.7(8) 4_476
C19 C20 C21 120.7(8) .
C19 C20 H20 119.7 .
C21 C20 H20 119.7 .
C16 C21 C20 119.2(9) .
C16 C21 H21 120.4 .
C20 C21 H21 120.4 .
O6 C22 O7 122.8(8) .
O6 C22 C19 118.7(9) 4_675
O7 C22 C19 118.5(10) 4_675
O3 C23 N3 124.0(8) .
O3 C23 C5 122.6(7) .
N3 C23 C5 113.4(8) .
C25 C24 C29 118.4(8) .
C25 C24 N3 126.5(8) .
C29 C24 N3 115.1(8) .
C24 C25 C26 121.5(8) .
C24 C25 H25 119.2 .
C26 C25 H25 119.2 .
C27 C26 C25 121.0(9) .
C27 C26 H26 119.5 .
C25 C26 H26 119.5 .
C28 C27 C26 117.3(8) .
C28 C27 C30 121.4(8) 1_565
C26 C27 C30 121.3(9) 1_565
C27 C28 C29 121.7(8) .
C27 C28 H28 119.1 .
C29 C28 H28 119.1 .
C24 C29 C28 119.8(9) .
C24 C29 H29 120.1 .
C28 C29 H29 120.1 .
O9 C30 O8 125.5(8) .
O9 C30 C27 116.5(8) 1_545
O8 C30 C27 118.1(9) 1_545
C1S N1S C3S 125.9(15) .
C1S N1S C2S 114.1(14) .
C3S N1S C2S 120.0(13) .
C4S N2S C6S 122.1(18) .
C4S N2S C5S 118.3(17) .
C6S N2S C5S 119.5(13) .
C7S N3S C9S 121.3(19) .
C7S N3S C8S 113.0(18) .
C9S N3S C8S 125.7(18) .
C1S O1S Co2 133.3(10) .
C4S O2S Co2 116.3(9) .
O1S C1S N1S 129.4(15) .
O1S C1S H1S 115.3 .
N1S C1S H1S 115.3 .
O2S C4S N2S 127.9(17) .
O2S C4S H4S 116.1 .
N2S C4S H4S 116.1 .
O4S C7S N3S 118.4(18) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O4 1.942(6) .
Co1 O9 1.949(6) .
Co1 O7 1.971(6) .
Co1 Cl1 2.247(3) .
Co2 O5 2.037(6) .
Co2 O8 2.045(6) .
Co2 O6 2.048(8) .
Co2 O1S 2.097(7) .
Co2 O3S 2.098(8) .
Co2 O2S 2.113(8) .
N1 C7 1.327(11) .
N1 C8 1.429(10) .
N1 H1A 0.8600 .
N2 C15 1.339(10) .
N2 C16 1.412(10) .
N2 H2A 0.8600 .
N3 C23 1.374(10) .
N3 C24 1.405(10) .
N3 H3A 0.8600 .
O1 C7 1.207(11) .
O2 C15 1.224(10) .
O3 C23 1.215(10) .
O4 C14 1.249(10) .
O5 C14 1.236(10) .
O6 C22 1.214(11) .
O7 C22 1.261(11) .
O8 C30 1.249(10) .
O9 C30 1.231(10) .
C1 C6 1.368(11) .
C1 C2 1.406(10) .
C1 C7 1.508(11) .
C2 C3 1.371(10) .
C2 H2 0.9300 .
C3 C4 1.393(11) .
C3 C15 1.512(10) .
C4 C5 1.383(10) .
C4 H4 0.9300 .
C5 C6 1.386(10) .
C5 C23 1.471(11) .
C6 H6 0.9300 .
C8 C9 1.351(12) .
C8 C13 1.374(13) .
C9 C10 1.361(12) .
C9 H9 0.9300 .
C10 C11 1.406(12) .
C10 H10 0.9300 .
C11 C12 1.361(13) .
C11 C14 1.493(11) .
C12 C13 1.356(13) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C16 C17 1.355(13) .
C16 C21 1.378(12) .
C17 C18 1.394(12) .
C17 H17 0.9300 .
C18 C19 1.347(12) .
C18 H18 0.9300 .
C19 C20 1.385(12) .
C19 C22 1.499(11) 4_476
C20 C21 1.391(11) .
C20 H20 0.9300 .
C21 H21 0.9300 .
C22 C19 1.499(11) 4_675
C24 C25 1.334(12) .
C24 C29 1.356(12) .
C25 C26 1.374(12) .
C25 H25 0.9300 .
C26 C27 1.365(11) .
C26 H26 0.9300 .
C27 C28 1.338(12) .
C27 C30 1.480(11) 1_565
C28 C29 1.395(12) .
C28 H28 0.9300 .
C29 H29 0.9300 .
C30 C27 1.480(11) 1_545
N1S C1S 1.388(16) .
N1S C3S 1.52(2) .
N1S C2S 1.56(2) .
N2S C4S 1.354(15) .
N2S C6S 1.46(2) .
N2S C5S 1.50(2) .
N3S C7S 1.295(17) .
N3S C9S 1.54(2) .
N3S C8S 1.55(2) .
O1S C1S 1.111(15) .
O2S C4S 1.218(16) .
O4S C7S 1.252(17) .
C1S H1S 0.9300 .
C4S H4S 0.9300 .
