# Electronic Supplementary Material (ESI) for Dalton Transactions
# This journal is © The Royal Society of Chemistry 2011


data_global
_journal_name_full               'Dalton Trans.'

_journal_coden_Cambridge         0222
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Dr zhengzhi zeng'
_publ_contact_author_email       zengzhzh@yahoo.com.cn

_publ_section_title              
;
A turn-on chemsensor for Hg2+ in
aqueous media and its application in "MCT" imaging
in living cells
;
loop_
_publ_author_name
'Pinxian Xi'
'zhengzhi zeng'

# Attachment '- p21n.cif'

data_p21n
_database_code_depnum_ccdc_archive 'CCDC 802061'
#TrackingRef '- p21n.cif'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C34 H35 N5 O2'
_chemical_formula_weight         545.67

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'

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/n

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                   11.9605(13)
_cell_length_b                   16.5826(19)
_cell_length_c                   14.5928(16)
_cell_angle_alpha                90.00
_cell_angle_beta                 95.819(2)
_cell_angle_gamma                90.00
_cell_volume                     2879.4(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    3716
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      26.89

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1160
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9792
_exptl_absorpt_correction_T_max  0.9831
_exptl_absorpt_process_details   sadabs

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      296(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  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            14915
_diffrn_reflns_av_R_equivalents  0.0302
_diffrn_reflns_av_sigmaI/netI    0.0331
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.86
_diffrn_reflns_theta_max         25.50
_reflns_number_total             5361
_reflns_number_gt                3616
_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^)+(0.2000P)^2^+0.8821P] 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         5361
_refine_ls_number_parameters     382
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0753
_refine_ls_R_factor_gt           0.0482
_refine_ls_wR_factor_ref         0.2098
_refine_ls_wR_factor_gt          0.1577
_refine_ls_goodness_of_fit_ref   0.720
_refine_ls_restrained_S_all      0.720
_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
O1 O 0.88671(12) 0.03471(9) 0.58055(12) 0.0573(5) Uani 1 1 d . . .
C11 C 0.88205(15) 0.21198(12) 0.55847(13) 0.0370(5) Uani 1 1 d . . .
C17 C 1.06115(17) 0.20480(13) 0.66670(14) 0.0415(5) Uani 1 1 d . . .
H17 H 1.0634 0.2608 0.6633 0.050 Uiso 1 1 calc R . .
C14 C 1.05372(17) 0.04023(13) 0.67778(16) 0.0481(6) Uani 1 1 d . . .
H14 H 1.0505 -0.0157 0.6809 0.058 Uiso 1 1 calc R . .
C8 C 0.78871(16) 0.15559(12) 0.52179(14) 0.0386(5) Uani 1 1 d . . .
N1 N 0.93359(13) 0.25150(10) 0.48012(11) 0.0386(4) Uani 1 1 d . . .
C15 C 1.14311(17) 0.08123(13) 0.72510(14) 0.0433(5) Uani 1 1 d . . .
C12 C 0.96989(16) 0.16532(12) 0.61911(13) 0.0385(5) Uani 1 1 d . . .
N4 N 1.22592(17) 0.04115(12) 0.77907(15) 0.0556(6) Uani 1 1 d . . .
C16 C 1.14744(17) 0.16653(13) 0.71803(14) 0.0419(5) Uani 1 1 d . . .
C13 C 0.96885(17) 0.08252(13) 0.62575(15) 0.0435(5) Uani 1 1 d . . .
C9 C 0.79825(16) 0.07256(13) 0.52995(15) 0.0423(5) Uani 1 1 d . . .
C5 C 0.61200(16) 0.13584(13) 0.42501(14) 0.0413(5) Uani 1 1 d . . .
C10 C 0.71821(17) 0.02088(13) 0.48710(15) 0.0455(5) Uani 1 1 d . . .
H10 H 0.7265 -0.0345 0.4948 0.055 Uiso 1 1 calc R . .
C28 C 0.92549(17) 0.33333(13) 0.47906(14) 0.0424(5) Uani 1 1 d . . .
C7 C 0.69268(16) 0.18469(13) 0.46968(13) 0.0397(5) Uani 1 1 d . . .
H7 H 0.6829 0.2402 0.4650 0.048 Uiso 1 1 calc R . .
C22 C 0.84274(15) 0.28640(12) 0.60674(13) 0.0383(5) Uani 1 1 d . . .
N3 N 0.54771(16) 0.00153(12) 0.38570(14) 0.0505(5) Uani 1 1 d . . .
C4 C 0.62548(16) 0.05119(13) 0.43263(14) 0.0413(5) Uani 1 1 d . . .
O2 O 0.95388(16) 0.37821(10) 0.41927(12) 0.0648(5) Uani 1 1 d . . .
C18 C 1.24460(19) 0.21278(14) 0.76473(17) 0.0538(6) Uani 1 1 d . . .
H18A H 1.3115 0.2000 0.7365 0.081 Uiso 1 1 calc R . .
H18B H 1.2549 0.1985 0.8288 0.081 Uiso 1 1 calc R . .
H18C H 1.2297 0.2695 0.7589 0.081 Uiso 1 1 calc R . .
C6 C 0.51260(18) 0.17053(15) 0.36691(16) 0.0528(6) Uani 1 1 d . . .
H6A H 0.5191 0.2282 0.3654 0.079 Uiso 1 1 calc R . .
H6B H 0.4448 0.1559 0.3928 0.079 Uiso 1 1 calc R . .
H6C H 0.5105 0.1496 0.3054 0.079 Uiso 1 1 calc R . .
N2 N 1.17280(16) 0.23246(13) 0.41455(14) 0.0572(5) Uani 1 1 d . . .
C27 C 0.87170(17) 0.35553(12) 0.56241(14) 0.0424(5) Uani 1 1 d . . .
C2 C 0.55631(19) -0.08523(14) 0.38618(16) 0.0500(6) Uani 1 1 d . . .
H2A H 0.5514 -0.1052 0.4481 0.060 Uiso 1 1 calc R . .
H2B H 0.6287 -0.1011 0.3674 0.060 Uiso 1 1 calc R . .
C23 C 0.78955(17) 0.29116(14) 0.68623(15) 0.0482(5) Uani 1 1 d . . .
H23 H 0.7696 0.2448 0.7166 0.058 Uiso 1 1 calc R . .
C24 C 0.7669(2) 0.36686(17) 0.71931(17) 0.0586(7) Uani 1 1 d . . .
H24 H 0.7302 0.3712 0.7723 0.070 Uiso 1 1 calc R . .
C29 C 0.97093(18) 0.20557(14) 0.40461(15) 0.0492(6) Uani 1 1 d . . .
H29A H 0.9689 0.2403 0.3510 0.059 Uiso 1 1 calc R . .
H29B H 0.9182 0.1619 0.3898 0.059 Uiso 1 1 calc R . .
C26 C 0.8504(2) 0.43179(14) 0.59610(17) 0.0560(6) Uani 1 1 d . . .
H26 H 0.8712 0.4781 0.5662 0.067 Uiso 1 1 calc R . .
C32 C 1.3349(2) 0.30360(16) 0.4785(2) 0.0625(7) Uani 1 1 d . . .
C31 C 1.2427(2) 0.24534(16) 0.48220(18) 0.0595(6) Uani 1 1 d . . .
H31 H 1.2364 0.2173 0.5366 0.071 Uiso 1 1 calc R . .
C30 C 1.08833(19) 0.17007(15) 0.42291(18) 0.0574(6) Uani 1 1 d . . .
H30A H 1.0980 0.1472 0.4844 0.069 Uiso 1 1 calc R . .
H30B H 1.0978 0.1272 0.3791 0.069 Uiso 1 1 calc R . .
C20 C 1.2291(2) -0.04494(14) 0.79138(18) 0.0578(6) Uani 1 1 d . . .
H20A H 1.2372 -0.0709 0.7328 0.069 Uiso 1 1 calc R . .
H20B H 1.1591 -0.0630 0.8126 0.069 Uiso 1 1 calc R . .
C25 C 0.7972(2) 0.43634(16) 0.67569(18) 0.0615(7) Uani 1 1 d . . .
H25 H 0.7817 0.4865 0.7001 0.074 Uiso 1 1 calc R . .
C1 C 0.4635(2) -0.12199(17) 0.32141(19) 0.0652(7) Uani 1 1 d . . .
H1A H 0.3919 -0.1046 0.3386 0.098 Uiso 1 1 calc R . .
H1B H 0.4681 -0.1797 0.3250 0.098 Uiso 1 1 calc R . .
H1C H 0.4714 -0.1050 0.2595 0.098 Uiso 1 1 calc R . .
N5 N 1.4134(2) 0.30019(17) 0.55002(19) 0.0877(8) Uani 1 1 d . . .
C33 C 1.3406(2) 0.35555(17) 0.4040(2) 0.0741(8) Uani 1 1 d . . .
H33 H 1.2823 0.3581 0.3568 0.089 Uiso 1 1 calc R . .
C21 C 1.3247(3) -0.06870(17) 0.8596(2) 0.0829(10) Uani 1 1 d . . .
H21A H 1.3942 -0.0521 0.8377 0.124 Uiso 1 1 calc R . .
H21B H 1.3248 -0.1262 0.8674 0.124 Uiso 1 1 calc R . .
H21C H 1.3167 -0.0431 0.9175 0.124 Uiso 1 1 calc R . .
C36 C 1.5038(3) 0.3483(3) 0.5456(3) 0.1098(14) Uani 1 1 d . . .
H36 H 1.5601 0.3470 0.5944 0.132 Uiso 1 1 calc R . .
C34 C 1.4350(3) 0.4029(2) 0.4024(3) 0.0973(11) Uani 1 1 d . . .
H34 H 1.4420 0.4374 0.3530 0.117 Uiso 1 1 calc R . .
C35 C 1.5175(3) 0.3991(2) 0.4730(4) 0.1078(14) Uani 1 1 d . . .
H35 H 1.5821 0.4303 0.4725 0.129 Uiso 1 1 calc R . .
H4' H 1.277(2) 0.0695(18) 0.8034(19) 0.076(9) Uiso 1 1 d . . .
H3' H 0.495(2) 0.0237(19) 0.355(2) 0.080(10) Uiso 1 1 d . . .

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
O1 0.0442(9) 0.0333(9) 0.0876(12) 0.0005(8) -0.0258(8) -0.0007(6)
C11 0.0339(10) 0.0340(11) 0.0421(11) 0.0014(8) -0.0009(8) 0.0003(8)
C17 0.0414(11) 0.0325(11) 0.0490(12) -0.0015(9) -0.0036(9) 0.0011(8)
C14 0.0425(12) 0.0338(12) 0.0649(14) 0.0025(10) -0.0099(10) 0.0041(9)
C8 0.0325(10) 0.0364(11) 0.0460(11) -0.0005(9) -0.0001(8) 0.0002(8)
N1 0.0352(9) 0.0362(10) 0.0437(9) -0.0010(7) 0.0000(7) 0.0013(7)
C15 0.0400(11) 0.0392(12) 0.0488(12) 0.0006(9) -0.0047(9) 0.0073(9)
C12 0.0332(10) 0.0351(11) 0.0458(11) -0.0005(9) -0.0033(8) 0.0017(8)
N4 0.0481(11) 0.0392(11) 0.0739(14) 0.0021(9) -0.0213(10) 0.0050(9)
C16 0.0388(11) 0.0404(12) 0.0446(11) -0.0043(9) -0.0048(9) 0.0047(9)
C13 0.0362(11) 0.0356(12) 0.0563(13) -0.0010(9) -0.0072(9) -0.0017(8)
C9 0.0336(10) 0.0379(12) 0.0535(12) 0.0034(9) -0.0049(9) 0.0031(8)
C5 0.0332(10) 0.0469(13) 0.0431(11) 0.0016(9) 0.0007(8) 0.0006(8)
C10 0.0392(11) 0.0370(12) 0.0581(13) 0.0000(10) -0.0048(10) -0.0022(9)
C28 0.0439(11) 0.0365(12) 0.0450(11) 0.0018(9) -0.0040(9) -0.0033(9)
C7 0.0356(10) 0.0377(11) 0.0456(11) 0.0019(9) 0.0023(9) 0.0027(8)
C22 0.0295(9) 0.0389(11) 0.0447(11) -0.0010(8) -0.0044(8) 0.0024(8)
N3 0.0420(10) 0.0463(12) 0.0600(12) -0.0036(9) -0.0099(9) -0.0053(8)
C4 0.0333(10) 0.0447(12) 0.0454(11) -0.0021(9) 0.0018(8) -0.0041(8)
O2 0.0884(13) 0.0477(10) 0.0596(10) 0.0114(8) 0.0131(9) -0.0085(9)
C18 0.0496(13) 0.0441(14) 0.0634(14) -0.0078(11) -0.0156(11) 0.0032(10)
C6 0.0420(12) 0.0544(15) 0.0593(14) 0.0049(11) -0.0077(10) 0.0019(10)
N2 0.0433(11) 0.0581(13) 0.0710(13) -0.0052(10) 0.0098(10) 0.0007(9)
C27 0.0427(11) 0.0363(11) 0.0462(11) 0.0017(9) -0.0052(9) 0.0042(8)
C2 0.0476(12) 0.0481(14) 0.0542(13) -0.0048(10) 0.0044(10) -0.0083(10)
C23 0.0398(11) 0.0538(14) 0.0503(12) 0.0014(10) 0.0009(10) 0.0013(9)
C24 0.0487(13) 0.0752(19) 0.0515(13) -0.0112(12) 0.0029(10) 0.0139(12)
C29 0.0430(12) 0.0525(14) 0.0525(13) -0.0127(10) 0.0061(10) -0.0071(10)
C26 0.0639(15) 0.0370(13) 0.0645(15) -0.0015(11) -0.0058(12) 0.0079(10)
C32 0.0470(13) 0.0583(16) 0.0816(18) -0.0152(14) 0.0044(13) 0.0069(11)
C31 0.0503(14) 0.0620(16) 0.0664(15) -0.0019(13) 0.0078(12) 0.0083(11)
C30 0.0483(13) 0.0471(14) 0.0792(17) -0.0082(12) 0.0182(12) 0.0018(10)
C20 0.0563(14) 0.0424(14) 0.0713(16) 0.0032(11) -0.0108(12) 0.0082(10)
C25 0.0673(16) 0.0518(15) 0.0634(15) -0.0154(12) -0.0039(13) 0.0186(12)
C1 0.0612(15) 0.0601(17) 0.0722(17) -0.0162(13) -0.0036(13) -0.0142(12)
N5 0.0651(15) 0.091(2) 0.1013(19) -0.0156(15) -0.0181(14) 0.0058(14)
C33 0.0624(17) 0.0583(17) 0.101(2) -0.0106(16) 0.0033(15) -0.0019(13)
C21 0.088(2) 0.0526(17) 0.099(2) 0.0043(15) -0.0373(17) 0.0178(14)
C36 0.061(2) 0.096(3) 0.163(4) -0.040(3) -0.036(2) 0.0065(19)
C34 0.081(2) 0.061(2) 0.153(3) -0.001(2) 0.025(2) -0.0096(16)
C35 0.061(2) 0.066(2) 0.196(5) -0.021(3) 0.011(3) -0.0067(16)

_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
O1 C13 1.378(2) . ?
O1 C9 1.378(2) . ?
C11 N1 1.503(3) . ?
C11 C8 1.512(3) . ?
C11 C12 1.516(3) . ?
C11 C22 1.519(3) . ?
C17 C16 1.368(3) . ?
C17 C12 1.396(3) . ?
C17 H17 0.9300 . ?
C14 C15 1.390(3) . ?
C14 C13 1.394(3) . ?
C14 H14 0.9300 . ?
C8 C9 1.386(3) . ?
C8 C7 1.398(3) . ?
N1 C28 1.360(3) . ?
N1 C29 1.447(3) . ?
C15 N4 1.373(3) . ?
C15 C16 1.420(3) . ?
C12 C13 1.377(3) . ?
N4 C20 1.439(3) . ?
N4 H4' 0.83(3) . ?
C16 C18 1.497(3) . ?
C9 C10 1.386(3) . ?
C5 C7 1.373(3) . ?
C5 C4 1.416(3) . ?
C5 C6 1.503(3) . ?
C10 C4 1.391(3) . ?
C10 H10 0.9300 . ?
C28 O2 1.221(3) . ?
C28 C27 1.479(3) . ?
C7 H7 0.9300 . ?
C22 C27 1.378(3) . ?
C22 C23 1.381(3) . ?
N3 C4 1.372(3) . ?
N3 C2 1.442(3) . ?
N3 H3' 0.83(3) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C6 H6A 0.9600 . ?
C6 H6B 0.9600 . ?
C6 H6C 0.9600 . ?
N2 C31 1.246(3) . ?
N2 C30 1.460(3) . ?
C27 C26 1.390(3) . ?
C2 C1 1.512(3) . ?
C2 H2A 0.9700 . ?
C2 H2B 0.9700 . ?
C23 C24 1.382(3) . ?
C23 H23 0.9300 . ?
C24 C25 1.382(4) . ?
C24 H24 0.9300 . ?
C29 C30 1.521(3) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C26 C25 1.382(4) . ?
C26 H26 0.9300 . ?
C32 N5 1.332(4) . ?
C32 C33 1.394(4) . ?
C32 C31 1.471(4) . ?
C31 H31 0.9300 . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C20 C21 1.490(3) . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C25 H25 0.9300 . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
N5 C36 1.351(5) . ?
C33 C34 1.378(4) . ?
C33 H33 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C36 C35 1.376(6) . ?
C36 H36 0.9300 . ?
C34 C35 1.354(6) . ?
C34 H34 0.9300 . ?
C35 H35 0.9300 . ?

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
C13 O1 C9 117.76(17) . . ?
N1 C11 C8 110.19(15) . . ?
N1 C11 C12 110.68(15) . . ?
C8 C11 C12 109.52(16) . . ?
N1 C11 C22 99.71(15) . . ?
C8 C11 C22 114.48(16) . . ?
C12 C11 C22 111.90(16) . . ?
C16 C17 C12 124.3(2) . . ?
C16 C17 H17 117.9 . . ?
C12 C17 H17 117.9 . . ?
C15 C14 C13 120.4(2) . . ?
C15 C14 H14 119.8 . . ?
C13 C14 H14 119.8 . . ?
C9 C8 C7 116.48(18) . . ?
C9 C8 C11 122.19(17) . . ?
C7 C8 C11 121.04(18) . . ?
C28 N1 C29 122.93(17) . . ?
C28 N1 C11 114.15(16) . . ?
C29 N1 C11 122.13(17) . . ?
N4 C15 C14 121.5(2) . . ?
N4 C15 C16 119.63(18) . . ?
C14 C15 C16 118.89(18) . . ?
C13 C12 C17 116.42(18) . . ?
C13 C12 C11 122.66(17) . . ?
C17 C12 C11 120.78(18) . . ?
C15 N4 C20 124.1(2) . . ?
C15 N4 H4' 116(2) . . ?
C20 N4 H4' 120(2) . . ?
C17 C16 C15 118.09(18) . . ?
C17 C16 C18 121.27(19) . . ?
C15 C16 C18 120.64(18) . . ?
C12 C13 O1 123.47(18) . . ?
C12 C13 C14 121.94(18) . . ?
O1 C13 C14 114.58(19) . . ?
O1 C9 C8 123.41(18) . . ?
O1 C9 C10 114.69(18) . . ?
C8 C9 C10 121.91(18) . . ?
C7 C5 C4 118.60(18) . . ?
C7 C5 C6 121.3(2) . . ?
C4 C5 C6 120.07(18) . . ?
C9 C10 C4 120.6(2) . . ?
C9 C10 H10 119.7 . . ?
C4 C10 H10 119.7 . . ?
O2 C28 N1 126.3(2) . . ?
O2 C28 C27 127.7(2) . . ?
N1 C28 C27 105.98(17) . . ?
C5 C7 C8 123.6(2) . . ?
C5 C7 H7 118.2 . . ?
C8 C7 H7 118.2 . . ?
C27 C22 C23 120.41(19) . . ?
C27 C22 C11 110.72(17) . . ?
C23 C22 C11 128.81(19) . . ?
C4 N3 C2 123.48(19) . . ?
C4 N3 H3' 117(2) . . ?
C2 N3 H3' 120(2) . . ?
N3 C4 C10 121.9(2) . . ?
N3 C4 C5 119.31(18) . . ?
C10 C4 C5 118.74(18) . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C31 N2 C30 118.0(2) . . ?
C22 C27 C26 121.8(2) . . ?
C22 C27 C28 109.28(18) . . ?
C26 C27 C28 128.9(2) . . ?
N3 C2 C1 110.6(2) . . ?
N3 C2 H2A 109.5 . . ?
C1 C2 H2A 109.5 . . ?
N3 C2 H2B 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 108.1 . . ?
C22 C23 C24 118.0(2) . . ?
C22 C23 H23 121.0 . . ?
C24 C23 H23 121.0 . . ?
C25 C24 C23 121.8(2) . . ?
C25 C24 H24 119.1 . . ?
C23 C24 H24 119.1 . . ?
N1 C29 C30 114.88(18) . . ?
N1 C29 H29A 108.5 . . ?
C30 C29 H29A 108.5 . . ?
N1 C29 H29B 108.5 . . ?
C30 C29 H29B 108.5 . . ?
H29A C29 H29B 107.5 . . ?
C25 C26 C27 117.6(2) . . ?
C25 C26 H26 121.2 . . ?
C27 C26 H26 121.2 . . ?
N5 C32 C33 123.4(3) . . ?
N5 C32 C31 114.5(3) . . ?
C33 C32 C31 122.0(3) . . ?
N2 C31 C32 121.9(3) . . ?
N2 C31 H31 119.0 . . ?
C32 C31 H31 119.0 . . ?
N2 C30 C29 110.2(2) . . ?
N2 C30 H30A 109.6 . . ?
C29 C30 H30A 109.6 . . ?
N2 C30 H30B 109.6 . . ?
C29 C30 H30B 109.6 . . ?
H30A C30 H30B 108.1 . . ?
N4 C20 C21 110.8(2) . . ?
N4 C20 H20A 109.5 . . ?
C21 C20 H20A 109.5 . . ?
N4 C20 H20B 109.5 . . ?
C21 C20 H20B 109.5 . . ?
H20A C20 H20B 108.1 . . ?
C26 C25 C24 120.4(2) . . ?
C26 C25 H25 119.8 . . ?
C24 C25 H25 119.8 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
H1A C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C32 N5 C36 116.2(3) . . ?
C34 C33 C32 118.1(3) . . ?
C34 C33 H33 120.9 . . ?
C32 C33 H33 120.9 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N5 C36 C35 123.9(3) . . ?
N5 C36 H36 118.1 . . ?
C35 C36 H36 118.1 . . ?
C35 C34 C33 119.7(4) . . ?
C35 C34 H34 120.2 . . ?
C33 C34 H34 120.2 . . ?
C34 C35 C36 118.7(3) . . ?
C34 C35 H35 120.7 . . ?
C36 C35 H35 120.7 . . ?

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 C11 C8 C9 110.5(2) . . . . ?
C12 C11 C8 C9 -11.5(3) . . . . ?
C22 C11 C8 C9 -138.1(2) . . . . ?
N1 C11 C8 C7 -63.0(2) . . . . ?
C12 C11 C8 C7 174.98(17) . . . . ?
C22 C11 C8 C7 48.4(3) . . . . ?
C8 C11 N1 C28 119.56(17) . . . . ?
C12 C11 N1 C28 -119.14(18) . . . . ?
C22 C11 N1 C28 -1.17(19) . . . . ?
C8 C11 N1 C29 -50.6(2) . . . . ?
C12 C11 N1 C29 70.7(2) . . . . ?
C22 C11 N1 C29 -171.28(16) . . . . ?
C13 C14 C15 N4 178.0(2) . . . . ?
C13 C14 C15 C16 -1.2(3) . . . . ?
C16 C17 C12 C13 0.2(3) . . . . ?
C16 C17 C12 C11 -175.71(19) . . . . ?
N1 C11 C12 C13 -112.8(2) . . . . ?
C8 C11 C12 C13 8.9(3) . . . . ?
C22 C11 C12 C13 137.0(2) . . . . ?
N1 C11 C12 C17 62.8(2) . . . . ?
C8 C11 C12 C17 -175.47(18) . . . . ?
C22 C11 C12 C17 -47.4(2) . . . . ?
C14 C15 N4 C20 0.5(4) . . . . ?
C16 C15 N4 C20 179.6(2) . . . . ?
C12 C17 C16 C15 -1.4(3) . . . . ?
C12 C17 C16 C18 178.0(2) . . . . ?
N4 C15 C16 C17 -177.4(2) . . . . ?
C14 C15 C16 C17 1.8(3) . . . . ?
N4 C15 C16 C18 3.3(3) . . . . ?
C14 C15 C16 C18 -177.5(2) . . . . ?
C17 C12 C13 O1 -177.9(2) . . . . ?
C11 C12 C13 O1 -2.1(3) . . . . ?
C17 C12 C13 C14 0.5(3) . . . . ?
C11 C12 C13 C14 176.3(2) . . . . ?
C9 O1 C13 C12 -3.4(3) . . . . ?
C9 O1 C13 C14 178.09(19) . . . . ?
C15 C14 C13 C12 0.0(4) . . . . ?
C15 C14 C13 O1 178.5(2) . . . . ?
C13 O1 C9 C8 0.6(3) . . . . ?
C13 O1 C9 C10 -179.38(19) . . . . ?
C7 C8 C9 O1 -178.61(19) . . . . ?
C11 C8 C9 O1 7.6(3) . . . . ?
C7 C8 C9 C10 1.4(3) . . . . ?
C11 C8 C9 C10 -172.40(19) . . . . ?
O1 C9 C10 C4 -178.94(19) . . . . ?
C8 C9 C10 C4 1.0(3) . . . . ?
C29 N1 C28 O2 -4.6(3) . . . . ?
C11 N1 C28 O2 -174.7(2) . . . . ?
C29 N1 C28 C27 173.18(17) . . . . ?
C11 N1 C28 C27 3.2(2) . . . . ?
C4 C5 C7 C8 0.8(3) . . . . ?
C6 C5 C7 C8 -177.62(19) . . . . ?
C9 C8 C7 C5 -2.3(3) . . . . ?
C11 C8 C7 C5 171.56(18) . . . . ?
N1 C11 C22 C27 -1.50(19) . . . . ?
C8 C11 C22 C27 -119.06(19) . . . . ?
C12 C11 C22 C27 115.57(18) . . . . ?
N1 C11 C22 C23 -178.67(19) . . . . ?
C8 C11 C22 C23 63.8(3) . . . . ?
C12 C11 C22 C23 -61.6(3) . . . . ?
C2 N3 C4 C10 -1.9(3) . . . . ?
C2 N3 C4 C5 177.5(2) . . . . ?
C9 C10 C4 N3 176.8(2) . . . . ?
C9 C10 C4 C5 -2.6(3) . . . . ?
C7 C5 C4 N3 -177.65(19) . . . . ?
C6 C5 C4 N3 0.7(3) . . . . ?
C7 C5 C4 C10 1.8(3) . . . . ?
C6 C5 C4 C10 -179.85(19) . . . . ?
C23 C22 C27 C26 1.0(3) . . . . ?
C11 C22 C27 C26 -176.49(18) . . . . ?
C23 C22 C27 C28 -179.12(17) . . . . ?
C11 C22 C27 C28 3.4(2) . . . . ?
O2 C28 C27 C22 173.7(2) . . . . ?
N1 C28 C27 C22 -4.0(2) . . . . ?
O2 C28 C27 C26 -6.4(4) . . . . ?
N1 C28 C27 C26 175.9(2) . . . . ?
C4 N3 C2 C1 -175.0(2) . . . . ?
C27 C22 C23 C24 -0.1(3) . . . . ?
C11 C22 C23 C24 176.85(19) . . . . ?
C22 C23 C24 C25 -0.8(3) . . . . ?
C28 N1 C29 C30 107.0(2) . . . . ?
C11 N1 C29 C30 -83.8(2) . . . . ?
C22 C27 C26 C25 -0.9(3) . . . . ?
C28 C27 C26 C25 179.2(2) . . . . ?
C30 N2 C31 C32 176.4(2) . . . . ?
N5 C32 C31 N2 -168.6(2) . . . . ?
C33 C32 C31 N2 9.0(4) . . . . ?
C31 N2 C30 C29 122.4(2) . . . . ?
N1 C29 C30 N2 -77.4(3) . . . . ?
C15 N4 C20 C21 -175.6(2) . . . . ?
C27 C26 C25 C24 0.0(3) . . . . ?
C23 C24 C25 C26 0.9(4) . . . . ?
C33 C32 N5 C36 -2.7(4) . . . . ?
C31 C32 N5 C36 174.9(3) . . . . ?
N5 C32 C33 C34 3.3(4) . . . . ?
C31 C32 C33 C34 -174.2(3) . . . . ?
C32 N5 C36 C35 0.3(5) . . . . ?
C32 C33 C34 C35 -1.4(5) . . . . ?
C33 C34 C35 C36 -0.8(6) . . . . ?
N5 C36 C35 C34 1.4(6) . . . . ?

_diffrn_measured_fraction_theta_max 0.999
_diffrn_reflns_theta_full        25.50
_diffrn_measured_fraction_theta_full 0.999
_refine_diff_density_max         0.359
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.040