# Supplementary Material (ESI) for CrystEngComm
# This journal is (c) The Royal Society of Chemistry 2011


data_global
_journal_name_full               CrystEngComm
_journal_coden_cambridge         1350

_publ_contact_author             'Zou Hua-Hong'
_publ_contact_author_email       gxnuchem@foxmail.com
_publ_contact_author_address     
'School of Chemistry and Chemical Engineering, Guangxi Normal University, Guilin 541004, China'
loop_
_publ_author_name
'Hua-Hong Zou'
'Yan-Ping He'
'Liu-Cheng Gui'
'Fu-Pei Liang'

data_1
_database_code_depnum_ccdc_archive 'CCDC 805455'
#TrackingRef '1.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H48 Co3 N6 O14 S3'
_chemical_formula_weight         1229.91

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pcca

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z'
'-x, y, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z'
'x, -y, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   16.744(6)
_cell_length_b                   15.092(6)
_cell_length_c                   22.518(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     5690(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    5591
_cell_measurement_theta_min      0.997
_cell_measurement_theta_max      25.00

_exptl_crystal_description       Prism
_exptl_crystal_colour            Red
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.22
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2524
_exptl_absorpt_coefficient_mu    1.041
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7454
_exptl_absorpt_correction_T_max  0.8034
_exptl_absorpt_process_details   ?

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            25484
_diffrn_reflns_av_R_equivalents  0.0716
_diffrn_reflns_av_sigmaI/netI    0.0603
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.03
_diffrn_reflns_theta_max         25.00
_reflns_number_total             4999
_reflns_number_gt                4095
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'

_refine_special_details          
;
Refinement of F^2^ against ALL reflections. The weighted R-factor wR and
goodness of fit S are based on F^2^, conventional R-factors R are based
on F, with F set to zero for negative F^2^. The threshold expression of
F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is
not relevant to the choice of reflections for refinement. R-factors based
on F^2^ are statistically about twice as large as those based on F, and R-
factors based on ALL data will be even larger.
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[\s^2^(Fo^2^)+(0.1176P)^2^+17.8955P] where P=(Fo^2^+2Fc^2^)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         4999
_refine_ls_number_parameters     346
_refine_ls_number_restraints     678
_refine_ls_R_factor_all          0.1027
_refine_ls_R_factor_gt           0.0825
_refine_ls_wR_factor_ref         0.2415
_refine_ls_wR_factor_gt          0.2235
_refine_ls_goodness_of_fit_ref   1.121
_refine_ls_restrained_S_all      1.120
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.7500 0.5000 0.59732(5) 0.0340(3) Uani 1 2 d S . .
Co2 Co 0.72604(5) 0.73388(6) 0.61805(4) 0.0415(3) Uani 1 1 d . . .
N1 N 0.6624(4) 0.8544(4) 0.6120(3) 0.0599(15) Uani 1 1 d U . .
N2 N 0.2955(4) 1.2283(4) 0.8050(3) 0.0609(16) Uani 1 1 d U . .
O1 O 0.6715(3) 0.5377(3) 0.6636(2) 0.0556(12) Uani 1 1 d U . .
O2 O 0.6458(3) 0.6814(3) 0.6769(3) 0.0634(13) Uani 1 1 d U . .
O3 O 0.6774(3) 0.5492(3) 0.5316(2) 0.0511(11) Uani 1 1 d U . .
O4 O 0.6560(3) 0.6948(3) 0.5478(3) 0.0616(13) Uani 1 1 d U . .
O5 O 0.3094(2) 0.6267(3) 0.3960(2) 0.0444(10) Uani 1 1 d U . .
O6 O 0.3357(3) 0.7568(3) 0.4364(2) 0.0496(11) Uani 1 1 d U . .
S1 S 0.5000 0.65537(16) 0.7500 0.0564(7) Uani 1 2 d S . .
S2 S 0.49601(9) 0.69852(11) 0.49221(8) 0.0480(4) Uani 1 1 d . . .
C1 C 0.6322(4) 0.6000(4) 0.6842(3) 0.0442(14) Uani 1 1 d U . .
C2 C 0.5611(4) 0.5758(4) 0.7189(3) 0.0469(15) Uani 1 1 d U . .
C3 C 0.5359(4) 0.4931(4) 0.7329(3) 0.0574(18) Uani 1 1 d U . .
H3 H 0.5626 0.4418 0.7214 0.069 Uiso 1 1 calc R . .
C4 C 0.6402(4) 0.6212(4) 0.5254(3) 0.0453(14) Uani 1 1 d U . .
C5 C 0.5687(4) 0.6180(4) 0.4862(3) 0.0442(14) Uani 1 1 d U . .
C6 C 0.5467(4) 0.5540(5) 0.4475(3) 0.0503(15) Uani 1 1 d U . .
H6 H 0.5786 0.5053 0.4386 0.060 Uiso 1 1 calc R . .
C7 C 0.4705(4) 0.5681(5) 0.4219(3) 0.0481(15) Uani 1 1 d U . .
H7 H 0.4470 0.5300 0.3945 0.058 Uiso 1 1 calc R . .
C8 C 0.4353(3) 0.6442(4) 0.4420(3) 0.0426(14) Uani 1 1 d U . .
C9 C 0.3558(3) 0.6783(4) 0.4251(3) 0.0422(14) Uani 1 1 d U . .
C10 C 0.6730(7) 0.9149(7) 0.5733(5) 0.101(3) Uani 1 1 d U . .
H10 H 0.7161 0.9077 0.5477 0.121 Uiso 1 1 calc R . .
C11 C 0.6279(7) 0.9886(7) 0.5655(6) 0.108(3) Uani 1 1 d U . .
H11 H 0.6442 1.0309 0.5380 0.130 Uiso 1 1 calc R . .
C12 C 0.5649(6) 1.0015(6) 0.5942(5) 0.092(3) Uani 1 1 d U . .
C13 C 0.5588(8) 0.9464(8) 0.6433(7) 0.134(3) Uani 1 1 d U . .
H13 H 0.5214 0.9590 0.6726 0.161 Uiso 1 1 calc R . .
C14 C 0.6076(7) 0.8730(7) 0.6491(6) 0.115(3) Uani 1 1 d U . .
H14 H 0.6000 0.8356 0.6815 0.138 Uiso 1 1 calc R . .
C15 C 0.5106(8) 1.0793(7) 0.5844(6) 0.117(3) Uani 1 1 d U . .
H15A H 0.5432 1.1299 0.5737 0.140 Uiso 1 1 calc R . .
H15B H 0.4765 1.0662 0.5507 0.140 Uiso 1 1 calc R . .
C16 C 0.4594(8) 1.1050(7) 0.6345(6) 0.125(3) Uani 1 1 d U . .
H16A H 0.4278 1.0528 0.6433 0.149 Uiso 1 1 calc R . .
H16B H 0.4955 1.1124 0.6678 0.149 Uiso 1 1 calc R . .
C17 C 0.4061(8) 1.1761(8) 0.6382(6) 0.119(3) Uani 1 1 d U . .
H17A H 0.3630 1.1655 0.6103 0.142 Uiso 1 1 calc R . .
H17B H 0.4338 1.2291 0.6253 0.142 Uiso 1 1 calc R . .
C18 C 0.3705(7) 1.1942(7) 0.6967(5) 0.099(3) Uani 1 1 d U . .
C19 C 0.3650(7) 1.2768(7) 0.7182(5) 0.102(3) Uani 1 1 d U . .
H19 H 0.3872 1.3241 0.6976 0.122 Uiso 1 1 calc R . .
C20 C 0.3264(7) 1.2905(6) 0.7707(4) 0.089(3) Uani 1 1 d U . .
H20 H 0.3214 1.3488 0.7835 0.106 Uiso 1 1 calc R . .
C21 C 0.3070(7) 1.1463(7) 0.7856(4) 0.093(3) Uani 1 1 d U . .
H21 H 0.2888 1.0998 0.8091 0.112 Uiso 1 1 calc R . .
C22 C 0.3437(8) 1.1262(7) 0.7334(5) 0.111(3) Uani 1 1 d U . .
H22 H 0.3508 1.0674 0.7222 0.133 Uiso 1 1 calc R . .
N3 N 0.1747(8) 0.2173(17) 0.6127(11) 0.274(8) Uani 1 1 d DU A 1
C23 C 0.1504(9) 0.1825(18) 0.6713(13) 0.289(9) Uani 1 1 d DU A 1
H23 H 0.1464 0.2281 0.6990 0.346 Uiso 1 1 calc R A 1
C25 C 0.1885(15) 0.3130(18) 0.6061(12) 0.291(10) Uani 1 1 d DU A 1
H25A H 0.1457 0.3387 0.5836 0.436 Uiso 1 1 calc R A 1
H25B H 0.2381 0.3226 0.5857 0.436 Uiso 1 1 calc R A 1
H25C H 0.1908 0.3401 0.6446 0.436 Uiso 1 1 calc R A 1
C24 C 0.1796(16) 0.1405(17) 0.5718(12) 0.276(10) Uani 1 1 d DU A 1
H24A H 0.1393 0.0979 0.5821 0.414 Uiso 1 1 calc R A 1
H24B H 0.2313 0.1136 0.5750 0.414 Uiso 1 1 calc R A 1
H24C H 0.1712 0.1602 0.5317 0.414 Uiso 1 1 calc R A 1
O7 O 0.1337(11) 0.1091(15) 0.6945(11) 0.322(9) Uani 1 1 d DU A 1

loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.0232(5) 0.0383(6) 0.0404(6) 0.000 0.000 0.0055(4)
Co2 0.0287(5) 0.0390(5) 0.0568(6) -0.0015(4) 0.0059(4) 0.0026(3)
N1 0.051(3) 0.049(3) 0.080(4) 0.008(3) 0.019(3) 0.009(3)
N2 0.070(4) 0.056(3) 0.056(3) -0.006(3) 0.000(3) -0.009(3)
O1 0.051(3) 0.050(2) 0.066(3) 0.000(2) 0.023(2) 0.011(2)
O2 0.054(3) 0.048(3) 0.088(3) 0.001(2) 0.035(2) 0.000(2)
O3 0.040(2) 0.051(3) 0.063(3) 0.005(2) -0.013(2) 0.008(2)
O4 0.047(3) 0.053(3) 0.085(3) -0.007(2) -0.017(2) 0.008(2)
O5 0.028(2) 0.045(2) 0.060(3) 0.004(2) -0.0098(19) -0.0006(18)
O6 0.039(2) 0.048(3) 0.062(3) -0.002(2) -0.012(2) 0.006(2)
S1 0.0464(13) 0.0383(12) 0.0846(19) 0.000 0.0333(13) 0.000
S2 0.0353(8) 0.0481(9) 0.0606(11) 0.0005(8) -0.0118(7) 0.0050(7)
C1 0.035(3) 0.044(3) 0.054(3) 0.004(3) 0.007(3) 0.000(3)
C2 0.041(3) 0.039(3) 0.060(4) -0.003(3) 0.017(3) 0.006(3)
C3 0.062(4) 0.040(3) 0.070(4) 0.000(3) 0.031(3) 0.007(3)
C4 0.031(3) 0.048(3) 0.058(4) 0.009(3) 0.000(3) 0.000(3)
C5 0.030(3) 0.047(3) 0.055(4) 0.005(3) -0.006(3) 0.004(3)
C6 0.036(3) 0.051(3) 0.064(4) 0.000(3) -0.010(3) 0.011(3)
C7 0.034(3) 0.055(4) 0.056(4) -0.005(3) -0.006(3) 0.000(3)
C8 0.029(3) 0.047(3) 0.052(3) 0.007(3) -0.006(2) 0.001(3)
C9 0.030(3) 0.049(3) 0.048(3) 0.010(3) -0.002(3) 0.001(3)
C10 0.090(5) 0.082(5) 0.130(6) 0.042(5) 0.041(5) 0.032(5)
C11 0.101(6) 0.085(5) 0.138(6) 0.051(5) 0.044(5) 0.036(5)
C12 0.083(5) 0.061(4) 0.132(6) 0.030(4) 0.032(5) 0.021(4)
C13 0.121(6) 0.105(6) 0.176(7) 0.036(6) 0.071(6) 0.041(5)
C14 0.108(6) 0.086(5) 0.150(6) 0.040(5) 0.051(5) 0.039(5)
C15 0.112(6) 0.081(5) 0.157(7) 0.025(6) 0.041(6) 0.037(5)
C16 0.124(6) 0.090(5) 0.159(6) 0.019(5) 0.066(6) 0.038(5)
C17 0.133(6) 0.099(6) 0.123(6) -0.001(5) 0.047(6) 0.020(6)
C18 0.125(6) 0.081(5) 0.089(5) 0.003(5) 0.046(5) 0.000(5)
C19 0.128(6) 0.083(5) 0.094(5) -0.003(5) 0.044(5) -0.019(5)
C20 0.111(6) 0.072(5) 0.083(5) -0.009(4) 0.028(5) -0.027(5)
C21 0.130(6) 0.071(5) 0.078(5) -0.001(4) 0.032(5) -0.007(5)
C22 0.143(6) 0.084(5) 0.107(6) -0.018(5) 0.044(5) -0.003(5)
N3 0.267(11) 0.275(11) 0.280(11) 0.009(8) -0.026(8) 0.007(8)
C23 0.278(11) 0.295(12) 0.293(12) -0.004(8) -0.005(8) -0.002(8)
C25 0.282(12) 0.289(13) 0.301(12) 0.006(9) -0.024(9) 0.007(9)
C24 0.274(12) 0.286(12) 0.268(12) -0.006(9) -0.009(9) -0.003(9)
O7 0.319(11) 0.324(11) 0.325(11) -0.002(8) -0.029(9) -0.007(9)

_geom_special_details            
;
All esds (except the esd in the dihedral angle between two l.s. planes)
are estimated using the full covariance matrix. The cell esds are taken
into account individually in the estimation of esds in distances, angles
and torsion angles; correlations between esds in cell parameters are only
used when they are defined by crystal symmetry. An approximate (isotropic)
treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O3 2.055(4) . ?
Co1 O3 2.055(4) 2_665 ?
Co1 O1 2.069(4) 2_665 ?
Co1 O1 2.069(4) . ?
Co1 O5 2.161(4) 6_656 ?
Co1 O5 2.161(4) 5_666 ?
Co2 O2 2.046(5) . ?
Co2 O4 2.056(5) . ?
Co2 N1 2.112(6) . ?
Co2 O5 2.160(4) 6_656 ?
Co2 N2 2.164(7) 4_576 ?
Co2 O6 2.236(5) 6_656 ?
N1 C14 1.272(12) . ?
N1 C10 1.275(11) . ?
N2 C20 1.321(11) . ?
N2 C21 1.327(11) . ?
N2 Co2 2.164(7) 4_476 ?
O1 C1 1.237(7) . ?
O2 C1 1.261(8) . ?
O3 C4 1.259(7) . ?
O4 C4 1.248(8) . ?
O5 C9 1.281(8) . ?
O5 Co2 2.160(4) 6_556 ?
O5 Co1 2.161(4) 5_666 ?
O6 C9 1.257(8) . ?
O6 Co2 2.236(5) 6_556 ?
S1 C2 1.726(6) 3_656 ?
S1 C2 1.726(6) . ?
S2 C5 1.726(6) . ?
S2 C8 1.726(7) . ?
C1 C2 1.471(8) . ?
C2 C3 1.354(9) . ?
C3 C3 1.430(13) 3_656 ?
C4 C5 1.488(9) . ?
C5 C6 1.352(9) . ?
C6 C7 1.417(9) . ?
C7 C8 1.369(9) . ?
C8 C9 1.478(8) . ?
C10 C11 1.356(12) . ?
C11 C12 1.251(13) . ?
C12 C13 1.387(15) . ?
C12 C15 1.501(13) . ?
C13 C14 1.384(14) . ?
C15 C16 1.468(15) . ?
C16 C17 1.398(14) . ?
C17 C18 1.470(14) . ?
C18 C19 1.340(13) . ?
C18 C22 1.393(14) . ?
C19 C20 1.362(13) . ?
C21 C22 1.362(14) . ?
N3 C25 1.470(10) . ?
N3 C23 1.478(10) . ?
N3 C24 1.484(10) . ?
C23 O7 1.258(10) . ?

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 Co1 O3 87.8(3) . 2_665 ?
O3 Co1 O1 174.46(19) . 2_665 ?
O3 Co1 O1 92.5(2) 2_665 2_665 ?
O3 Co1 O1 92.5(2) . . ?
O3 Co1 O1 174.46(18) 2_665 . ?
O1 Co1 O1 87.6(3) 2_665 . ?
O3 Co1 O5 90.16(18) . 6_656 ?
O3 Co1 O5 95.62(17) 2_665 6_656 ?
O1 Co1 O5 84.30(18) 2_665 6_656 ?
O1 Co1 O5 89.92(18) . 6_656 ?
O3 Co1 O5 95.62(17) . 5_666 ?
O3 Co1 O5 90.16(18) 2_665 5_666 ?
O1 Co1 O5 89.92(18) 2_665 5_666 ?
O1 Co1 O5 84.30(18) . 5_666 ?
O5 Co1 O5 172.0(2) 6_656 5_666 ?
O2 Co2 O4 90.7(2) . . ?
O2 Co2 N1 92.5(2) . . ?
O4 Co2 N1 84.8(2) . . ?
O2 Co2 O5 103.25(18) . 6_656 ?
O4 Co2 O5 92.34(18) . 6_656 ?
N1 Co2 O5 164.0(2) . 6_656 ?
O2 Co2 N2 86.3(3) . 4_576 ?
O4 Co2 N2 177.1(2) . 4_576 ?
N1 Co2 N2 95.5(3) . 4_576 ?
O5 Co2 N2 88.1(2) 6_656 4_576 ?
O2 Co2 O6 162.64(19) . 6_656 ?
O4 Co2 O6 95.2(2) . 6_656 ?
N1 Co2 O6 104.3(2) . 6_656 ?
O5 Co2 O6 60.29(16) 6_656 6_656 ?
N2 Co2 O6 87.5(2) 4_576 6_656 ?
C14 N1 C10 113.0(8) . . ?
C14 N1 Co2 120.7(6) . . ?
C10 N1 Co2 126.2(6) . . ?
C20 N2 C21 114.5(8) . . ?
C20 N2 Co2 119.4(6) . 4_476 ?
C21 N2 Co2 125.9(6) . 4_476 ?
C1 O1 Co1 144.8(4) . . ?
C1 O2 Co2 125.4(4) . . ?
C4 O3 Co1 133.1(5) . . ?
C4 O4 Co2 133.4(4) . . ?
C9 O5 Co2 90.7(4) . 6_556 ?
C9 O5 Co1 141.5(4) . 5_666 ?
Co2 O5 Co1 112.06(18) 6_556 5_666 ?
C9 O6 Co2 87.9(4) . 6_556 ?
C2 S1 C2 91.8(4) 3_656 . ?
C5 S2 C8 91.7(3) . . ?
O1 C1 O2 126.6(6) . . ?
O1 C1 C2 116.2(6) . . ?
O2 C1 C2 117.2(6) . . ?
C3 C2 C1 127.2(6) . . ?
C3 C2 S1 111.3(5) . . ?
C1 C2 S1 121.5(5) . . ?
C2 C3 C3 112.8(4) . 3_656 ?
O4 C4 O3 128.2(6) . . ?
O4 C4 C5 116.1(6) . . ?
O3 C4 C5 115.8(6) . . ?
C6 C5 C4 128.7(6) . . ?
C6 C5 S2 111.2(5) . . ?
C4 C5 S2 119.9(5) . . ?
C5 C6 C7 113.7(6) . . ?
C8 C7 C6 112.2(6) . . ?
C7 C8 C9 126.4(6) . . ?
C7 C8 S2 111.3(5) . . ?
C9 C8 S2 122.3(5) . . ?
O6 C9 O5 121.0(5) . . ?
O6 C9 C8 121.1(6) . . ?
O5 C9 C8 117.9(6) . . ?
N1 C10 C11 126.8(10) . . ?
C12 C11 C10 122.0(10) . . ?
C11 C12 C13 112.4(10) . . ?
C11 C12 C15 123.8(10) . . ?
C13 C12 C15 122.7(10) . . ?
C14 C13 C12 120.8(11) . . ?
N1 C14 C13 122.7(11) . . ?
C16 C15 C12 116.6(10) . . ?
C17 C16 C15 128.4(12) . . ?
C16 C17 C18 117.1(12) . . ?
C19 C18 C22 116.7(10) . . ?
C19 C18 C17 121.7(10) . . ?
C22 C18 C17 121.6(10) . . ?
C18 C19 C20 119.2(10) . . ?
N2 C20 C19 125.8(9) . . ?
N2 C21 C22 123.8(10) . . ?
C21 C22 C18 119.6(10) . . ?
C25 N3 C23 119(2) . . ?
C25 N3 C24 134(3) . . ?
C23 N3 C24 107(3) . . ?
O7 C23 N3 138(3) . . ?

_diffrn_measured_fraction_theta_max 0.997
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.997
_refine_diff_density_max         1.038
_refine_diff_density_min         -0.873
_refine_diff_density_rms         0.165