# Supplementary Material (ESI) for Chemical Communications
# This journal is (c) The Royal Society of Chemistry 2008

data_global
_journal_name_full               Chem.Commun.

_journal_coden_Cambridge         0182
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Jingou Xu'
_publ_contact_author_email       JGXU@XMU.EDU.CN

_publ_section_title              
;
Rhodamine Thiospirolactone. Highly Selective and
Sensitive Reversible Sensing of Hg (II)
;
loop_
_publ_author_name
'Jin-Gou Xu.'
'Zhi Lan.'
'Zhenhua Qian.'
'Bing-Yuan Su.'
'Zhan XinQi.'
;
Hong Zheng
;

# Attachment 'chy.cif'

data_y
_database_code_depnum_ccdc_archive 'CCDC 671476'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C28 H30 N2 O2 S'
_chemical_formula_sum            'C28 H30 N2 O2 S'
_chemical_formula_weight         458.60

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'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P21/n
_symmetry_space_group_name_Hall  '-P 2yn'

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'

_cell_length_a                   10.9203(5)
_cell_length_b                   15.6081(7)
_cell_length_c                   14.5574(7)
_cell_angle_alpha                90.00
_cell_angle_beta                 97.6870(10)
_cell_angle_gamma                90.00
_cell_volume                     2458.9(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    297(2)
_cell_measurement_reflns_used    6020
_cell_measurement_theta_min      2.2900
_cell_measurement_theta_max      28.1862

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.35
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             976
_exptl_absorpt_coefficient_mu    0.159
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9248
_exptl_absorpt_correction_T_max  0.9465
_exptl_absorpt_process_details   'SADABS (Bruker, 2002)'

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      297(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  'Bruker APEX area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            28035
_diffrn_reflns_av_R_equivalents  0.0192
_diffrn_reflns_av_sigmaI/netI    0.0163
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.92
_diffrn_reflns_theta_max         28.77
_reflns_number_total             5934
_reflns_number_gt                4808
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'SMART (Bruker, 2002)'
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'ORTEP-II (Johnson, 1976)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'

_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.

The two ethyl groups of one -N(Et)2 are disordered each at two sites, and
the cofs are assigned as 0.65, 0.35 and 0.55 0.45 for the two parts for
each ethyl so that the two parts have approximately the same Ueq.
N-C distances are restrained to 1.45 %A.
;

_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^)+(0.0925P)^2^+0.4140P] 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    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5934
_refine_ls_number_parameters     334
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0630
_refine_ls_R_factor_gt           0.0528
_refine_ls_wR_factor_ref         0.1562
_refine_ls_wR_factor_gt          0.1463
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.032
_refine_ls_shift/su_max          0.000
_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
S1 S 0.51502(4) 0.20778(3) 0.61282(3) 0.06201(16) Uani 1 1 d . . .
O1 O 0.16432(13) 0.27218(7) 0.65798(9) 0.0679(4) Uani 1 1 d . . .
O2 O 0.68511(13) 0.14755(12) 0.51808(12) 0.0929(5) Uani 1 1 d . . .
N1 N 0.20835(14) 0.56945(8) 0.61718(10) 0.0561(3) Uani 1 1 d . . .
N2 N 0.0195(2) -0.01254(11) 0.66827(15) 0.0935(7) Uani 1 1 d D . .
C1 C 0.22519(14) 0.33505(9) 0.61686(10) 0.0473(3) Uani 1 1 d . . .
C2 C 0.18786(15) 0.41703(10) 0.63439(11) 0.0507(3) Uani 1 1 d . . .
H2A H 0.1258 0.4253 0.6715 0.061 Uiso 1 1 calc R . .
C3 C 0.24152(14) 0.48760(9) 0.59750(10) 0.0486(3) Uani 1 1 d . . .
C4 C 0.33237(16) 0.47036(10) 0.54005(12) 0.0588(4) Uani 1 1 d . . .
H4A H 0.3690 0.5155 0.5122 0.071 Uiso 1 1 calc R . .
C5 C 0.36747(15) 0.38856(11) 0.52469(12) 0.0579(4) Uani 1 1 d . . .
H5A H 0.4284 0.3797 0.4868 0.070 Uiso 1 1 calc R . .
C6 C 0.31663(13) 0.31770(9) 0.56297(10) 0.0460(3) Uani 1 1 d . . .
C7 C 0.35731(12) 0.22786(9) 0.54723(10) 0.0447(3) Uani 1 1 d . . .
C8 C 0.26844(13) 0.16455(9) 0.57870(10) 0.0454(3) Uani 1 1 d . . .
C9 C 0.17857(15) 0.18865(9) 0.63135(11) 0.0504(3) Uani 1 1 d . A .
C10 C 0.09682(17) 0.13169(10) 0.66187(13) 0.0617(4) Uani 1 1 d . . .
H10A H 0.0381 0.1513 0.6976 0.074 Uiso 1 1 calc R A .
C11 C 0.10083(17) 0.04542(11) 0.64009(13) 0.0615(4) Uani 1 1 d . A .
C12 C 0.19312(18) 0.01966(11) 0.58802(13) 0.0637(4) Uani 1 1 d . . .
H12A H 0.2001 -0.0379 0.5732 0.076 Uiso 1 1 calc R A .
C13 C 0.27293(16) 0.07736(10) 0.55866(12) 0.0565(4) Uani 1 1 d . A .
H13A H 0.3328 0.0579 0.5239 0.068 Uiso 1 1 calc R . .
C14 C 0.37712(13) 0.21265(9) 0.44770(10) 0.0445(3) Uani 1 1 d . . .
C15 C 0.28665(15) 0.22741(11) 0.37376(11) 0.0535(4) Uani 1 1 d . . .
H15A H 0.2096 0.2484 0.3833 0.064 Uiso 1 1 calc R . .
C16 C 0.31269(19) 0.21042(14) 0.28536(13) 0.0692(5) Uani 1 1 d . . .
H16A H 0.2525 0.2199 0.2349 0.083 Uiso 1 1 calc R . .
C17 C 0.4267(2) 0.17956(16) 0.27091(13) 0.0799(6) Uani 1 1 d . . .
H17A H 0.4424 0.1684 0.2108 0.096 Uiso 1 1 calc R . .
C18 C 0.51590(18) 0.16527(15) 0.34288(14) 0.0737(5) Uani 1 1 d . . .
H18A H 0.5929 0.1446 0.3329 0.088 Uiso 1 1 calc R . .
C19 C 0.49047(14) 0.18213(11) 0.43238(11) 0.0525(4) Uani 1 1 d . . .
C20 C 0.58055(15) 0.17244(12) 0.51497(13) 0.0619(4) Uani 1 1 d . . .
C21 C 0.11612(17) 0.58556(11) 0.67765(12) 0.0601(4) Uani 1 1 d . . .
H21A H 0.1289 0.6427 0.7033 0.072 Uiso 1 1 calc R . .
H21B H 0.1285 0.5453 0.7288 0.072 Uiso 1 1 calc R . .
C22 C -0.0150(2) 0.57848(16) 0.63212(19) 0.0893(7) Uani 1 1 d . . .
H22A H -0.0700 0.5906 0.6767 0.134 Uiso 1 1 calc R . .
H22B H -0.0299 0.5215 0.6085 0.134 Uiso 1 1 calc R . .
H22C H -0.0290 0.6188 0.5820 0.134 Uiso 1 1 calc R . .
C23 C 0.25299(19) 0.64208(11) 0.56907(13) 0.0669(5) Uani 1 1 d . . .
H23A H 0.3409 0.6350 0.5673 0.080 Uiso 1 1 calc R . .
H23B H 0.2417 0.6937 0.6040 0.080 Uiso 1 1 calc R . .
C24 C 0.1896(3) 0.65348(17) 0.47187(17) 0.1010(8) Uani 1 1 d . . .
H24A H 0.2239 0.7022 0.4442 0.152 Uiso 1 1 calc R . .
H24B H 0.1029 0.6624 0.4730 0.152 Uiso 1 1 calc R . .
H24C H 0.2015 0.6031 0.4363 0.152 Uiso 1 1 calc R . .
C25 C -0.0071(3) -0.0928(2) 0.6195(3) 0.0706(8) Uani 0.65 1 d P A 1
H25A H 0.0141 -0.0889 0.5570 0.085 Uiso 0.65 1 calc PR A 1
H25B H -0.0942 -0.1065 0.6159 0.085 Uiso 0.65 1 calc PR A 1
C26 C 0.0689(4) -0.1599(3) 0.6730(3) 0.0911(11) Uani 0.65 1 d P A 1
H26A H 0.0537 -0.2143 0.6429 0.137 Uiso 0.65 1 calc PR A 1
H26B H 0.0472 -0.1629 0.7347 0.137 Uiso 0.65 1 calc PR A 1
H26C H 0.1548 -0.1457 0.6758 0.137 Uiso 0.65 1 calc PR A 1
C27 C -0.0499(4) 0.0103(2) 0.7456(3) 0.0695(9) Uani 0.55 1 d PD A 1
H27A H -0.0043 0.0533 0.7844 0.083 Uiso 0.55 1 calc PR A 1
H27B H -0.0583 -0.0400 0.7835 0.083 Uiso 0.55 1 calc PR A 1
C28 C -0.1762(5) 0.0445(4) 0.7098(6) 0.1183(19) Uani 0.55 1 d P A 1
H28A H -0.2188 0.0596 0.7610 0.177 Uiso 0.55 1 calc PR A 1
H28B H -0.2223 0.0014 0.6729 0.177 Uiso 0.55 1 calc PR A 1
H28C H -0.1680 0.0944 0.6724 0.177 Uiso 0.55 1 calc PR A 1
C25' C 0.0571(6) -0.1045(3) 0.6740(5) 0.0705(15) Uani 0.35 1 d PD A 2
H25C H 0.0189 -0.1322 0.7226 0.085 Uiso 0.35 1 calc PR A 2
H25D H 0.1460 -0.1080 0.6906 0.085 Uiso 0.35 1 calc PR A 2
C26' C 0.0206(6) -0.1517(5) 0.5837(6) 0.0867(18) Uani 0.35 1 d P A 2
H26D H 0.0471 -0.2102 0.5904 0.130 Uiso 0.35 1 calc PR A 2
H26E H 0.0592 -0.1250 0.5355 0.130 Uiso 0.35 1 calc PR A 2
H26F H -0.0675 -0.1497 0.5677 0.130 Uiso 0.35 1 calc PR A 2
C27' C -0.1085(5) 0.0145(4) 0.6809(4) 0.0778(12) Uani 0.45 1 d P A 2
H27C H -0.1305 0.0684 0.6498 0.093 Uiso 0.45 1 calc PR A 2
H27D H -0.1688 -0.0287 0.6582 0.093 Uiso 0.45 1 calc PR A 2
C28' C -0.0987(8) 0.0237(5) 0.7825(5) 0.112(2) Uani 0.45 1 d P A 2
H28D H -0.1768 0.0417 0.7991 0.168 Uiso 0.45 1 calc PR A 2
H28E H -0.0368 0.0658 0.8030 0.168 Uiso 0.45 1 calc PR A 2
H28F H -0.0759 -0.0303 0.8113 0.168 Uiso 0.45 1 calc PR A 2

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
S1 0.0493(2) 0.0818(3) 0.0539(2) -0.00943(19) 0.00313(17) 0.00547(19)
O1 0.0892(9) 0.0423(6) 0.0852(8) 0.0005(5) 0.0593(7) 0.0010(5)
O2 0.0537(7) 0.1195(13) 0.1042(11) -0.0265(10) 0.0064(7) 0.0307(8)
N1 0.0702(8) 0.0429(6) 0.0580(8) -0.0039(5) 0.0192(6) -0.0029(6)
N2 0.1063(14) 0.0545(9) 0.1344(17) -0.0029(10) 0.0698(13) -0.0159(9)
C1 0.0536(8) 0.0442(7) 0.0482(7) -0.0008(6) 0.0215(6) -0.0012(6)
C2 0.0581(8) 0.0478(8) 0.0508(8) -0.0015(6) 0.0239(6) 0.0013(6)
C3 0.0543(8) 0.0460(7) 0.0467(7) -0.0054(6) 0.0107(6) -0.0040(6)
C4 0.0645(10) 0.0490(8) 0.0684(10) -0.0037(7) 0.0293(8) -0.0137(7)
C5 0.0564(9) 0.0561(9) 0.0677(10) -0.0098(7) 0.0317(8) -0.0107(7)
C6 0.0462(7) 0.0468(7) 0.0479(7) -0.0070(6) 0.0168(6) -0.0037(6)
C7 0.0396(7) 0.0511(8) 0.0451(7) -0.0045(6) 0.0125(5) 0.0010(5)
C8 0.0476(7) 0.0465(7) 0.0445(7) -0.0011(6) 0.0147(6) 0.0024(6)
C9 0.0573(8) 0.0437(7) 0.0549(8) 0.0014(6) 0.0243(7) 0.0043(6)
C10 0.0676(10) 0.0502(8) 0.0753(11) 0.0052(8) 0.0391(9) 0.0035(7)
C11 0.0692(10) 0.0487(8) 0.0716(10) 0.0029(7) 0.0273(8) -0.0044(7)
C12 0.0796(12) 0.0434(8) 0.0735(11) -0.0059(7) 0.0306(9) -0.0018(7)
C13 0.0637(9) 0.0487(8) 0.0622(9) -0.0066(7) 0.0267(8) 0.0023(7)
C14 0.0441(7) 0.0455(7) 0.0464(7) -0.0054(5) 0.0158(6) -0.0033(5)
C15 0.0473(8) 0.0662(9) 0.0486(8) -0.0033(7) 0.0123(6) 0.0004(7)
C16 0.0668(11) 0.0930(14) 0.0482(9) -0.0022(8) 0.0091(8) -0.0044(9)
C17 0.0742(12) 0.1192(17) 0.0512(9) -0.0190(10) 0.0269(9) -0.0067(11)
C18 0.0572(10) 0.1001(15) 0.0696(11) -0.0241(10) 0.0294(9) 0.0024(9)
C19 0.0458(7) 0.0590(9) 0.0555(8) -0.0113(7) 0.0174(6) 0.0000(6)
C20 0.0482(8) 0.0657(10) 0.0730(11) -0.0134(8) 0.0120(8) 0.0076(7)
C21 0.0759(11) 0.0476(8) 0.0592(9) -0.0090(7) 0.0183(8) 0.0035(7)
C22 0.0707(13) 0.0887(15) 0.1106(18) -0.0070(13) 0.0200(12) 0.0047(11)
C23 0.0818(12) 0.0462(8) 0.0749(11) -0.0037(8) 0.0188(9) -0.0121(8)
C24 0.136(2) 0.0877(16) 0.0780(14) 0.0241(12) 0.0103(14) -0.0234(15)
C25 0.0630(17) 0.0573(17) 0.088(2) 0.0137(16) -0.0030(16) -0.0090(13)
C26 0.093(3) 0.080(2) 0.100(3) 0.021(2) 0.011(2) 0.002(2)
C27 0.076(2) 0.063(2) 0.077(3) 0.0097(18) 0.036(2) -0.0094(17)
C28 0.082(3) 0.127(5) 0.149(6) 0.000(4) 0.028(4) 0.002(3)
C25' 0.079(4) 0.042(3) 0.094(4) 0.016(3) 0.025(4) -0.004(3)
C26' 0.066(3) 0.072(4) 0.121(6) -0.019(4) 0.007(4) -0.006(3)
C27' 0.072(3) 0.083(3) 0.082(3) 0.001(3) 0.021(3) -0.021(2)
C28' 0.126(6) 0.131(6) 0.086(4) 0.007(4) 0.038(4) 0.017(5)

_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
S1 C20 1.7658(18) . ?
S1 C7 1.8804(15) . ?
O1 C1 1.3672(17) . ?
O1 C9 1.3749(18) . ?
O2 C20 1.201(2) . ?
N1 C3 1.3687(19) . ?
N1 C21 1.446(2) . ?
N1 C23 1.451(2) . ?
N2 C11 1.368(2) . ?
N2 C25 1.450(4) . ?
N2 C27 1.483(3) . ?
N2 C25' 1.492(4) . ?
N2 C27' 1.496(6) . ?
C1 C6 1.3768(19) . ?
C1 C2 1.377(2) . ?
C2 C3 1.389(2) . ?
C2 H2A 0.9300 . ?
C3 C4 1.406(2) . ?
C4 C5 1.360(2) . ?
C4 H4A 0.9300 . ?
C5 C6 1.387(2) . ?
C5 H5A 0.9300 . ?
C6 C7 1.498(2) . ?
C7 C8 1.499(2) . ?
C7 C14 1.5121(19) . ?
C8 C9 1.3761(19) . ?
C8 C13 1.394(2) . ?
C9 C10 1.375(2) . ?
C10 C11 1.385(2) . ?
C10 H10A 0.9300 . ?
C11 C12 1.399(2) . ?
C12 C13 1.361(2) . ?
C12 H12A 0.9300 . ?
C13 H13A 0.9300 . ?
C14 C19 1.372(2) . ?
C14 C15 1.380(2) . ?
C15 C16 1.380(2) . ?
C15 H15A 0.9300 . ?
C16 C17 1.377(3) . ?
C16 H16A 0.9300 . ?
C17 C18 1.351(3) . ?
C17 H17A 0.9300 . ?
C18 C19 1.393(2) . ?
C18 H18A 0.9300 . ?
C19 C20 1.456(2) . ?
C21 C22 1.499(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 C24 1.500(3) . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C25 C26 1.489(5) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.505(7) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C25' C26' 1.513(10) . ?
C25' H25C 0.9700 . ?
C25' H25D 0.9700 . ?
C26' H26D 0.9600 . ?
C26' H26E 0.9600 . ?
C26' H26F 0.9600 . ?
C27' C28' 1.475(8) . ?
C27' H27C 0.9700 . ?
C27' H27D 0.9700 . ?
C28' H28D 0.9600 . ?
C28' H28E 0.9600 . ?
C28' H28F 0.9600 . ?

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
C20 S1 C7 94.87(7) . . ?
C1 O1 C9 118.50(11) . . ?
C3 N1 C21 121.02(13) . . ?
C3 N1 C23 120.86(14) . . ?
C21 N1 C23 117.68(14) . . ?
C11 N2 C25 121.3(2) . . ?
C11 N2 C27 119.1(2) . . ?
C25 N2 C27 119.4(2) . . ?
C11 N2 C25' 117.9(3) . . ?
C27 N2 C25' 110.7(3) . . ?
C11 N2 C27' 120.3(2) . . ?
C25 N2 C27' 100.1(3) . . ?
C25' N2 C27' 121.3(3) . . ?
O1 C1 C6 122.71(13) . . ?
O1 C1 C2 114.36(12) . . ?
C6 C1 C2 122.92(13) . . ?
C1 C2 C3 120.97(13) . . ?
C1 C2 H2A 119.5 . . ?
C3 C2 H2A 119.5 . . ?
N1 C3 C2 121.47(13) . . ?
N1 C3 C4 122.05(14) . . ?
C2 C3 C4 116.47(14) . . ?
C5 C4 C3 120.94(14) . . ?
C5 C4 H4A 119.5 . . ?
C3 C4 H4A 119.5 . . ?
C4 C5 C6 123.06(14) . . ?
C4 C5 H5A 118.5 . . ?
C6 C5 H5A 118.5 . . ?
C1 C6 C5 115.59(13) . . ?
C1 C6 C7 121.59(13) . . ?
C5 C6 C7 122.83(12) . . ?
C6 C7 C8 110.67(11) . . ?
C6 C7 C14 112.14(12) . . ?
C8 C7 C14 111.76(12) . . ?
C6 C7 S1 110.40(10) . . ?
C8 C7 S1 108.75(10) . . ?
C14 C7 S1 102.81(9) . . ?
C9 C8 C13 115.54(13) . . ?
C9 C8 C7 121.95(13) . . ?
C13 C8 C7 122.50(12) . . ?
O1 C9 C10 114.78(13) . . ?
O1 C9 C8 122.16(13) . . ?
C10 C9 C8 123.06(14) . . ?
C9 C10 C11 120.85(15) . . ?
C9 C10 H10A 119.6 . . ?
C11 C10 H10A 119.6 . . ?
N2 C11 C10 122.16(16) . . ?
N2 C11 C12 121.06(16) . . ?
C10 C11 C12 116.78(15) . . ?
C13 C12 C11 121.19(15) . . ?
C13 C12 H12A 119.4 . . ?
C11 C12 H12A 119.4 . . ?
C12 C13 C8 122.57(14) . . ?
C12 C13 H13A 118.7 . . ?
C8 C13 H13A 118.7 . . ?
C19 C14 C15 119.91(14) . . ?
C19 C14 C7 117.26(13) . . ?
C15 C14 C7 122.83(12) . . ?
C14 C15 C16 118.68(15) . . ?
C14 C15 H15A 120.7 . . ?
C16 C15 H15A 120.7 . . ?
C17 C16 C15 120.86(18) . . ?
C17 C16 H16A 119.6 . . ?
C15 C16 H16A 119.6 . . ?
C18 C17 C16 120.83(16) . . ?
C18 C17 H17A 119.6 . . ?
C16 C17 H17A 119.6 . . ?
C17 C18 C19 118.75(17) . . ?
C17 C18 H18A 120.6 . . ?
C19 C18 H18A 120.6 . . ?
C14 C19 C18 120.97(16) . . ?
C14 C19 C20 115.24(14) . . ?
C18 C19 C20 123.75(15) . . ?
O2 C20 C19 126.77(17) . . ?
O2 C20 S1 123.80(16) . . ?
C19 C20 S1 109.38(11) . . ?
N1 C21 C22 114.83(16) . . ?
N1 C21 H21A 108.6 . . ?
C22 C21 H21A 108.6 . . ?
N1 C21 H21B 108.6 . . ?
C22 C21 H21B 108.6 . . ?
H21A C21 H21B 107.5 . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N1 C23 C24 113.93(16) . . ?
N1 C23 H23A 108.8 . . ?
C24 C23 H23A 108.8 . . ?
N1 C23 H23B 108.8 . . ?
C24 C23 H23B 108.8 . . ?
H23A C23 H23B 107.7 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N2 C25 C26 106.9(3) . . ?
N2 C25 H25A 110.3 . . ?
C26 C25 H25A 110.3 . . ?
N2 C25 H25B 110.3 . . ?
C26 C25 H25B 110.3 . . ?
H25A C25 H25B 108.6 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N2 C27 C28 111.1(5) . . ?
N2 C27 H27A 109.4 . . ?
C28 C27 H27A 109.4 . . ?
N2 C27 H27B 109.4 . . ?
C28 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N2 C25' C26' 112.4(6) . . ?
N2 C25' H25C 109.1 . . ?
C26' C25' H25C 109.1 . . ?
N2 C25' H25D 109.1 . . ?
C26' C25' H25D 109.1 . . ?
H25C C25' H25D 107.9 . . ?
C25' C26' H26D 109.5 . . ?
C25' C26' H26E 109.5 . . ?
H26D C26' H26E 109.5 . . ?
C25' C26' H26F 109.5 . . ?
H26D C26' H26F 109.5 . . ?
H26E C26' H26F 109.5 . . ?
C28' C27' N2 101.9(6) . . ?
C28' C27' H27C 111.4 . . ?
N2 C27' H27C 111.4 . . ?
C28' C27' H27D 111.4 . . ?
N2 C27' H27D 111.4 . . ?
H27C C27' H27D 109.2 . . ?
C27' C28' H28D 109.5 . . ?
C27' C28' H28E 109.5 . . ?
H28D C28' H28E 109.5 . . ?
C27' C28' H28F 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?

_diffrn_measured_fraction_theta_max 0.927
_diffrn_reflns_theta_full        26.00
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.283
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.044