# Supplementary Material (ESI) for Organic & Biomolecular Chemistry
# This journal is (c) The Royal Society of Chemistry 2010

data_global
_journal_name_full               Org.Biomol.Chem.

_journal_coden_Cambridge         0177
_journal_volume                  ?
_journal_page_first              ?
_journal_year                    ?

_publ_contact_author_name        'Wei Guo'
_publ_contact_author_email       guow@sxu.edu.cn

_publ_section_title              
;
Rhodamine-based Chemosensor for Hg2+
in Aqueous Solution with a Broad pH Range and Its Application
in Live Cell Imaging
;
loop_
_publ_author_name
'Yun Zhao.'
'Chan Zhang'
'Yue Sun'
'Xin Lv'
'Yunlong Liu'
'Maliang Cheng'
'Wei Guo.'

# Attachment '- Rho-1(cif).txt'

data_shelx
_database_code_depnum_ccdc_archive 'CCDC 773181'
#TrackingRef '- Rho-1(cif).txt'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C41 H44 N4 O4'
_chemical_formula_weight         656.80

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           Triclinic
_symmetry_space_group_name_H-M   P-1

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   12.014(7)
_cell_length_b                   12.413(5)
_cell_length_c                   13.062(7)
_cell_angle_alpha                70.46(3)
_cell_angle_beta                 85.28(3)
_cell_angle_gamma                73.53(2)
_cell_volume                     1760.3(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    113(2)
_cell_measurement_reflns_used    6386
_cell_measurement_theta_min      1.7
_cell_measurement_theta_max      28.0

_exptl_crystal_description       Prism
_exptl_crystal_colour            Colorless
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_exptl_crystal_density_meas      0
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             700
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   MULTI-SCAN
_exptl_absorpt_correction_T_min  0.9794
_exptl_absorpt_correction_T_max  0.9857
_exptl_absorpt_process_details   CrystalClear

_exptl_special_details           
;
?
;

_diffrn_ambient_temperature      113(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_monochromator  multilayer
_diffrn_measurement_device_type  'Rigaku Saturn CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_detector_area_resol_mean 14.63
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        0
_diffrn_reflns_number            13376
_diffrn_reflns_av_R_equivalents  0.0527
_diffrn_reflns_av_sigmaI/netI    0.0862
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.65
_diffrn_reflns_theta_max         25.02
_reflns_number_total             6196
_reflns_number_gt                3497
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       CrystalClear
_computing_cell_refinement       CrystalClear
_computing_data_reduction        CrystalClear
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'CrystalStructure 3.8'

_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^)+(0.0500P)^2^+0.0000P] 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         6196
_refine_ls_number_parameters     487
_refine_ls_number_restraints     111
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0516
_refine_ls_wR_factor_ref         0.1324
_refine_ls_wR_factor_gt          0.1237
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_restrained_S_all      1.117
_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
O1 O 0.07902(13) 0.23693(12) 0.95061(12) 0.0262(4) Uani 1 1 d . . .
O2 O -0.01351(12) 0.53249(12) 0.63474(13) 0.0264(4) Uani 1 1 d . . .
O3 O 0.44586(12) 0.11953(11) 0.72498(12) 0.0250(4) Uani 1 1 d . . .
N1 N 0.00881(15) 0.06190(15) 1.08899(15) 0.0241(4) Uani 1 1 d . . .
N2 N 0.15970(14) 0.38610(14) 0.67673(15) 0.0207(4) Uani 1 1 d . . .
N3 N 0.6226(2) 0.24604(18) 0.95769(19) 0.0620(8) Uani 1 1 d D . .
N4 N 0.30711(15) -0.05171(15) 0.50315(15) 0.0274(5) Uani 1 1 d . . .
C1 C -0.02988(19) -0.0241(2) 1.1571(2) 0.0294(6) Uani 1 1 d . . .
H1A H -0.0297 -0.0895 1.1346 0.035 Uiso 1 1 calc R . .
C2 C -0.0713(2) -0.0255(2) 1.2607(2) 0.0321(6) Uani 1 1 d . . .
H2A H -0.1000 -0.0892 1.3060 0.039 Uiso 1 1 calc R . .
C3 C -0.06991(19) 0.0657(2) 1.29559(19) 0.0303(6) Uani 1 1 d . . .
H3A H -0.0980 0.0664 1.3656 0.036 Uiso 1 1 calc R . .
C4 C -0.02677(18) 0.15881(18) 1.22785(19) 0.0254(5) Uani 1 1 d . . .
C5 C -0.0146(2) 0.2531(2) 1.2603(2) 0.0348(6) Uani 1 1 d . . .
H5A H -0.0401 0.2583 1.3297 0.042 Uiso 1 1 calc R . .
C6 C 0.0335(2) 0.3355(2) 1.1917(2) 0.0391(7) Uani 1 1 d . . .
H6A H 0.0454 0.3960 1.2153 0.047 Uiso 1 1 calc R . .
C7 C 0.0667(2) 0.33445(19) 1.0856(2) 0.0341(6) Uani 1 1 d . . .
H7A H 0.0981 0.3950 1.0383 0.041 Uiso 1 1 calc R . .
C8 C 0.05354(18) 0.24624(18) 1.05141(19) 0.0243(5) Uani 1 1 d . . .
C9 C 0.00989(17) 0.15367(18) 1.12366(18) 0.0216(5) Uani 1 1 d . . .
C10 C 0.12086(19) 0.32670(18) 0.87179(18) 0.0276(6) Uani 1 1 d . . .
H10A H 0.2011 0.3211 0.8900 0.033 Uiso 1 1 calc R . .
H10B H 0.0707 0.4066 0.8674 0.033 Uiso 1 1 calc R . .
C11 C 0.11736(18) 0.30365(17) 0.76636(18) 0.0221(5) Uani 1 1 d . . .
H11A H 0.1649 0.2218 0.7741 0.027 Uiso 1 1 calc R . .
H11B H 0.0364 0.3092 0.7504 0.027 Uiso 1 1 calc R . .
C12 C 0.08939(18) 0.49225(17) 0.61625(18) 0.0206(5) Uani 1 1 d . . .
C13 C 0.16253(18) 0.54561(17) 0.52887(18) 0.0211(5) Uani 1 1 d . . .
C14 C 0.1337(2) 0.65408(18) 0.44672(19) 0.0264(5) Uani 1 1 d . . .
H14A H 0.0579 0.7068 0.4408 0.032 Uiso 1 1 calc R . .
C15 C 0.2189(2) 0.68307(19) 0.37362(19) 0.0321(6) Uani 1 1 d . . .
H15A H 0.2018 0.7568 0.3162 0.039 Uiso 1 1 calc R . .
C16 C 0.3301(2) 0.6049(2) 0.3833(2) 0.0341(6) Uani 1 1 d . . .
H16A H 0.3878 0.6270 0.3328 0.041 Uiso 1 1 calc R . .
C17 C 0.35785(19) 0.49613(19) 0.46493(19) 0.0277(6) Uani 1 1 d . . .
H17A H 0.4333 0.4428 0.4709 0.033 Uiso 1 1 calc R . .
C18 C 0.27208(18) 0.46755(17) 0.53761(18) 0.0203(5) Uani 1 1 d . . .
C19 C 0.27801(17) 0.35374(17) 0.63186(18) 0.0200(5) Uani 1 1 d . . .
C20 C 0.37017(18) 0.32603(17) 0.71628(18) 0.0201(5) Uani 1 1 d . . .
C21 C 0.37969(19) 0.41043(18) 0.76127(19) 0.0271(6) Uani 1 1 d . A .
H21A H 0.3290 0.4884 0.7353 0.033 Uiso 1 1 calc R . .
C22 C 0.4588(2) 0.38583(19) 0.8411(2) 0.0379(7) Uani 1 1 d . . .
H22A H 0.4601 0.4459 0.8705 0.045 Uiso 1 1 calc R A .
C23 C 0.5388(2) 0.2720(2) 0.8808(2) 0.0383(7) Uani 1 1 d . A .
C24 C 0.52845(19) 0.18624(18) 0.83763(19) 0.0282(6) Uani 1 1 d . . .
H24A H 0.5784 0.1079 0.8633 0.034 Uiso 1 1 calc R A .
C25 C 0.44565(18) 0.21448(18) 0.75753(18) 0.0218(5) Uani 1 1 d . A .
C26 C 0.36954(17) 0.13873(17) 0.64259(17) 0.0199(5) Uani 1 1 d . . .
C27 C 0.37714(18) 0.03857(18) 0.61427(18) 0.0223(5) Uani 1 1 d . . .
H27A H 0.4312 -0.0348 0.6506 0.027 Uiso 1 1 calc R . .
C28 C 0.30455(18) 0.04608(17) 0.53163(18) 0.0216(5) Uani 1 1 d . . .
C29 C 0.22717(18) 0.15770(18) 0.48018(19) 0.0244(5) Uani 1 1 d . . .
H29A H 0.1777 0.1661 0.4233 0.029 Uiso 1 1 calc R . .
C30 C 0.22215(18) 0.25469(18) 0.51099(18) 0.0240(5) Uani 1 1 d . . .
H30A H 0.1691 0.3287 0.4745 0.029 Uiso 1 1 calc R . .
C31 C 0.29245(17) 0.24775(17) 0.59402(18) 0.0191(5) Uani 1 1 d . . .
C32 C 0.5740(5) 0.3058(5) 1.0474(4) 0.0507(15) Uani 0.50 1 d PDU A 1
H32A H 0.6394 0.2846 1.0984 0.061 Uiso 0.50 1 calc PR A 1
H32B H 0.5562 0.3927 1.0104 0.061 Uiso 0.50 1 calc PR A 1
C33 C 0.4700(6) 0.2840(6) 1.1168(5) 0.072(2) Uani 0.50 1 d PDU A 1
H33A H 0.4560 0.3298 1.1671 0.108 Uiso 0.50 1 calc PR A 1
H33B H 0.4853 0.1992 1.1583 0.108 Uiso 0.50 1 calc PR A 1
H33C H 0.4015 0.3088 1.0700 0.108 Uiso 0.50 1 calc PR A 1
C32' C 0.6636(5) 0.3305(4) 0.9898(5) 0.0448(14) Uani 0.50 1 d PDU A 2
H32C H 0.7056 0.2857 1.0599 0.054 Uiso 0.50 1 calc PR A 2
H32D H 0.5939 0.3884 1.0045 0.054 Uiso 0.50 1 calc PR A 2
C33' C 0.7406(6) 0.4017(6) 0.9170(7) 0.073(2) Uani 0.50 1 d PDU A 2
H33D H 0.7590 0.4526 0.9528 0.109 Uiso 0.50 1 calc PR A 2
H33E H 0.7001 0.4511 0.8480 0.109 Uiso 0.50 1 calc PR A 2
H33F H 0.8127 0.3473 0.9033 0.109 Uiso 0.50 1 calc PR A 2
O4 O 0.5744(6) 0.7625(5) 0.7555(6) 0.132(2) Uani 0.50 1 d PU B 3
O5 O 0.6969(4) 0.6250(4) 0.8697(4) 0.0785(14) Uani 0.50 1 d PU B 3
C40 C 0.7939(5) 0.4313(6) 0.8703(6) 0.0582(18) Uani 0.50 1 d PU B 3
H40A H 0.8021 0.3744 0.8314 0.087 Uiso 0.50 1 calc PR B 3
H40B H 0.7683 0.3981 0.9446 0.087 Uiso 0.50 1 calc PR B 3
H40C H 0.8688 0.4473 0.8727 0.087 Uiso 0.50 1 calc PR B 3
C41 C 0.7075(6) 0.5427(5) 0.8138(6) 0.077(2) Uani 0.50 1 d PU B 3
H41A H 0.7321 0.5759 0.7382 0.092 Uiso 0.50 1 calc PR B 3
H41B H 0.6315 0.5272 0.8113 0.092 Uiso 0.50 1 calc PR B 3
C42 C 0.6245(6) 0.7323(6) 0.8390(7) 0.0704(19) Uani 0.50 1 d PU B 3
C43 C 0.6241(5) 0.8051(5) 0.8983(5) 0.0627(17) Uani 0.50 1 d PU B 3
H43A H 0.5683 0.8825 0.8658 0.094 Uiso 0.50 1 calc PR B 3
H43B H 0.7018 0.8158 0.8983 0.094 Uiso 0.50 1 calc PR B 3
H43C H 0.6018 0.7690 0.9732 0.094 Uiso 0.50 1 calc PR B 3
C34 C 0.7198(2) 0.1326(2) 0.9788(2) 0.0568(9) Uani 1 1 d . A .
H34A H 0.7378 0.1135 0.9106 0.068 Uiso 1 1 calc R . .
H34B H 0.7903 0.1447 1.0025 0.068 Uiso 1 1 calc R . .
C35 C 0.6889(3) 0.0316(2) 1.0634(2) 0.0558(8) Uani 1 1 d . . .
H35A H 0.7538 -0.0402 1.0749 0.084 Uiso 1 1 calc R A .
H35B H 0.6200 0.0185 1.0396 0.084 Uiso 1 1 calc R . .
H35C H 0.6724 0.0497 1.1315 0.084 Uiso 1 1 calc R . .
C36 C 0.2229(2) -0.0461(2) 0.4262(2) 0.0315(6) Uani 1 1 d . . .
H36A H 0.1478 0.0086 0.4356 0.038 Uiso 1 1 calc R . .
H36B H 0.2109 -0.1259 0.4435 0.038 Uiso 1 1 calc R . .
C37 C 0.2579(2) -0.0050(2) 0.3096(2) 0.0445(7) Uani 1 1 d . . .
H37A H 0.1972 -0.0029 0.2626 0.067 Uiso 1 1 calc R . .
H37B H 0.3309 -0.0601 0.2988 0.067 Uiso 1 1 calc R . .
H37C H 0.2686 0.0747 0.2912 0.067 Uiso 1 1 calc R . .
C38 C 0.39595(19) -0.16416(18) 0.54325(19) 0.0272(6) Uani 1 1 d . . .
H38A H 0.4667 -0.1489 0.5624 0.033 Uiso 1 1 calc R . .
H38B H 0.4161 -0.1999 0.4845 0.033 Uiso 1 1 calc R . .
C39 C 0.3580(2) -0.2516(2) 0.6415(2) 0.0422(7) Uani 1 1 d . . .
H39A H 0.4209 -0.3253 0.6653 0.063 Uiso 1 1 calc R . .
H39B H 0.2892 -0.2689 0.6226 0.063 Uiso 1 1 calc R . .
H39C H 0.3393 -0.2173 0.7005 0.063 Uiso 1 1 calc R . .

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 0.0397(9) 0.0211(8) 0.0196(9) -0.0048(7) 0.0062(8) -0.0149(7)
O2 0.0198(8) 0.0277(8) 0.0295(10) -0.0117(8) -0.0001(7) -0.0003(7)
O3 0.0275(8) 0.0175(8) 0.0290(10) -0.0085(7) -0.0097(8) -0.0008(6)
N1 0.0272(10) 0.0247(10) 0.0215(11) -0.0053(9) 0.0001(9) -0.0111(8)
N2 0.0188(9) 0.0152(9) 0.0231(11) -0.0017(8) 0.0024(8) -0.0030(7)
N3 0.100(2) 0.0260(12) 0.0574(17) -0.0089(12) -0.0556(16) -0.0034(12)
N4 0.0313(11) 0.0210(10) 0.0290(12) -0.0093(9) -0.0089(10) -0.0019(8)
C1 0.0352(14) 0.0306(13) 0.0249(15) -0.0056(12) 0.0027(12) -0.0174(11)
C2 0.0330(14) 0.0367(14) 0.0263(15) -0.0038(12) 0.0045(12) -0.0178(11)
C3 0.0264(13) 0.0399(14) 0.0197(14) -0.0069(12) 0.0069(11) -0.0067(11)
C4 0.0241(12) 0.0253(12) 0.0224(14) -0.0062(11) -0.0018(11) -0.0013(10)
C5 0.0450(15) 0.0291(14) 0.0257(15) -0.0124(12) -0.0015(13) 0.0019(11)
C6 0.0642(18) 0.0249(13) 0.0298(16) -0.0125(13) -0.0055(15) -0.0086(13)
C7 0.0521(16) 0.0220(12) 0.0264(15) -0.0033(12) -0.0043(13) -0.0115(11)
C8 0.0289(13) 0.0209(12) 0.0207(14) -0.0042(11) -0.0020(11) -0.0054(10)
C9 0.0190(11) 0.0230(12) 0.0205(13) -0.0060(11) -0.0026(10) -0.0028(9)
C10 0.0351(13) 0.0209(12) 0.0258(15) -0.0022(11) 0.0018(12) -0.0131(10)
C11 0.0223(12) 0.0175(11) 0.0232(14) -0.0020(10) 0.0031(10) -0.0068(9)
C12 0.0234(12) 0.0166(11) 0.0230(14) -0.0086(10) -0.0036(11) -0.0036(9)
C13 0.0280(12) 0.0163(11) 0.0205(13) -0.0056(10) -0.0026(11) -0.0081(9)
C14 0.0342(13) 0.0179(12) 0.0250(14) -0.0044(11) -0.0064(12) -0.0051(10)
C15 0.0530(16) 0.0213(12) 0.0226(14) -0.0005(11) -0.0041(13) -0.0179(12)
C16 0.0437(15) 0.0345(14) 0.0272(15) -0.0048(12) 0.0057(13) -0.0235(12)
C17 0.0283(13) 0.0260(12) 0.0276(15) -0.0049(11) 0.0036(11) -0.0110(10)
C18 0.0242(12) 0.0164(11) 0.0208(13) -0.0051(10) -0.0010(10) -0.0076(9)
C19 0.0168(11) 0.0175(11) 0.0234(14) -0.0043(10) 0.0020(10) -0.0044(9)
C20 0.0218(12) 0.0182(11) 0.0184(13) -0.0032(10) 0.0046(10) -0.0073(9)
C21 0.0340(13) 0.0168(12) 0.0266(14) -0.0048(11) 0.0017(12) -0.0039(10)
C22 0.0616(18) 0.0217(13) 0.0286(16) -0.0075(12) -0.0142(14) -0.0055(12)
C23 0.0611(18) 0.0257(13) 0.0278(15) -0.0064(12) -0.0155(14) -0.0096(12)
C24 0.0350(14) 0.0191(12) 0.0243(14) -0.0013(11) -0.0070(12) -0.0025(10)
C25 0.0246(12) 0.0190(11) 0.0224(13) -0.0072(10) 0.0013(11) -0.0066(9)
C26 0.0194(11) 0.0214(12) 0.0181(13) -0.0037(10) 0.0007(10) -0.0075(9)
C27 0.0224(12) 0.0181(11) 0.0225(14) -0.0038(10) -0.0008(11) -0.0023(9)
C28 0.0235(12) 0.0214(12) 0.0194(13) -0.0057(10) 0.0038(10) -0.0075(9)
C29 0.0244(12) 0.0256(12) 0.0229(14) -0.0061(11) -0.0033(11) -0.0075(10)
C30 0.0222(12) 0.0183(11) 0.0255(14) -0.0016(11) -0.0009(11) -0.0028(9)
C31 0.0181(11) 0.0168(11) 0.0201(13) -0.0032(10) 0.0029(10) -0.0053(9)
C32 0.062(4) 0.055(3) 0.042(3) -0.021(3) -0.019(3) -0.014(3)
C33 0.063(4) 0.106(5) 0.045(4) -0.024(4) -0.016(4) -0.015(4)
C32' 0.051(3) 0.039(3) 0.052(4) -0.019(3) -0.019(3) -0.013(2)
C33' 0.068(5) 0.050(4) 0.100(6) -0.007(4) -0.027(4) -0.027(3)
O4 0.131(5) 0.103(4) 0.140(5) -0.023(4) -0.042(5) -0.009(4)
O5 0.056(3) 0.053(3) 0.119(4) -0.021(3) -0.020(3) -0.007(2)
C40 0.048(4) 0.058(4) 0.077(5) -0.032(4) 0.012(4) -0.020(3)
C41 0.072(4) 0.061(4) 0.098(5) -0.012(4) -0.033(4) -0.026(3)
C42 0.049(4) 0.070(4) 0.079(5) -0.002(4) -0.025(4) -0.016(3)
C43 0.050(4) 0.057(4) 0.058(4) -0.005(3) 0.021(3) -0.002(3)
C34 0.066(2) 0.0482(17) 0.053(2) 0.0059(15) -0.0386(17) -0.0262(15)
C35 0.069(2) 0.0475(17) 0.045(2) -0.0043(15) -0.0203(17) -0.0133(15)
C36 0.0323(14) 0.0307(13) 0.0331(16) -0.0153(12) -0.0054(12) -0.0038(11)
C37 0.0371(15) 0.0552(17) 0.0342(17) -0.0196(15) -0.0040(14) 0.0057(13)
C38 0.0297(13) 0.0214(12) 0.0298(15) -0.0103(11) -0.0016(11) -0.0028(10)
C39 0.0422(16) 0.0281(14) 0.0481(19) -0.0012(13) -0.0033(14) -0.0091(12)

_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 C8 1.362(3) . ?
O1 C10 1.421(2) . ?
O2 C12 1.232(2) . ?
O3 C25 1.380(2) . ?
O3 C26 1.386(2) . ?
N1 C1 1.314(3) . ?
N1 C9 1.363(2) . ?
N2 C12 1.362(3) . ?
N2 C11 1.440(3) . ?
N2 C19 1.491(3) . ?
N3 C23 1.375(3) . ?
N3 C32' 1.462(5) . ?
N3 C34 1.511(3) . ?
N3 C32 1.578(5) . ?
N4 C28 1.375(2) . ?
N4 C36 1.455(3) . ?
N4 C38 1.456(3) . ?
C1 C2 1.400(3) . ?
C1 H1A 0.9500 . ?
C2 C3 1.359(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.402(3) . ?
C3 H3A 0.9500 . ?
C4 C9 1.412(3) . ?
C4 C5 1.418(3) . ?
C5 C6 1.349(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.412(3) . ?
C6 H6A 0.9500 . ?
C7 C8 1.364(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.422(3) . ?
C10 C11 1.503(3) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 C13 1.474(3) . ?
C13 C18 1.383(3) . ?
C13 C14 1.384(3) . ?
C14 C15 1.381(3) . ?
C14 H14A 0.9500 . ?
C15 C16 1.397(3) . ?
C15 H15A 0.9500 . ?
C16 C17 1.383(3) . ?
C16 H16A 0.9500 . ?
C17 C18 1.382(3) . ?
C17 H17A 0.9500 . ?
C18 C19 1.520(3) . ?
C19 C20 1.514(3) . ?
C19 C31 1.516(3) . ?
C20 C25 1.378(3) . ?
C20 C21 1.395(3) . ?
C21 C22 1.367(3) . ?
C21 H21A 0.9500 . ?
C22 C23 1.418(3) . ?
C22 H22A 0.9500 . ?
C23 C24 1.398(3) . ?
C24 C25 1.391(3) . ?
C24 H24A 0.9500 . ?
C26 C31 1.380(3) . ?
C26 C27 1.389(3) . ?
C27 C28 1.406(3) . ?
C27 H27A 0.9500 . ?
C28 C29 1.409(3) . ?
C29 C30 1.376(3) . ?
C29 H29A 0.9500 . ?
C30 C31 1.394(3) . ?
C30 H30A 0.9500 . ?
C32 C33 1.516(7) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C32' C33' 1.516(7) . ?
C32' H32C 0.9900 . ?
C32' H32D 0.9900 . ?
C33' H33D 0.9800 . ?
C33' H33E 0.9800 . ?
C33' H33F 0.9800 . ?
O4 C42 1.182(8) . ?
O5 C42 1.317(7) . ?
O5 C41 1.416(7) . ?
C40 C41 1.471(8) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.372(8) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C34 C35 1.484(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.502(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C39 1.512(3) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?

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
C8 O1 C10 118.70(15) . . ?
C25 O3 C26 118.17(15) . . ?
C1 N1 C9 117.0(2) . . ?
C12 N2 C11 122.38(18) . . ?
C12 N2 C19 114.55(18) . . ?
C11 N2 C19 122.34(16) . . ?
C23 N3 C32' 127.2(3) . . ?
C23 N3 C34 119.24(19) . . ?
C32' N3 C34 108.0(3) . . ?
C23 N3 C32 111.3(3) . . ?
C32' N3 C32 50.9(3) . . ?
C34 N3 C32 123.3(3) . . ?
C28 N4 C36 121.10(17) . . ?
C28 N4 C38 122.73(17) . . ?
C36 N4 C38 116.11(15) . . ?
N1 C1 C2 124.0(2) . . ?
N1 C1 H1A 118.0 . . ?
C2 C1 H1A 118.0 . . ?
C3 C2 C1 119.0(2) . . ?
C3 C2 H2A 120.5 . . ?
C1 C2 H2A 120.5 . . ?
C2 C3 C4 119.7(2) . . ?
C2 C3 H3A 120.1 . . ?
C4 C3 H3A 120.1 . . ?
C3 C4 C9 116.91(19) . . ?
C3 C4 C5 123.5(2) . . ?
C9 C4 C5 119.5(2) . . ?
C6 C5 C4 119.4(2) . . ?
C6 C5 H5A 120.3 . . ?
C4 C5 H5A 120.3 . . ?
C5 C6 C7 121.9(2) . . ?
C5 C6 H6A 119.0 . . ?
C7 C6 H6A 119.0 . . ?
C8 C7 C6 119.9(2) . . ?
C8 C7 H7A 120.1 . . ?
C6 C7 H7A 120.1 . . ?
O1 C8 C7 125.6(2) . . ?
O1 C8 C9 114.49(17) . . ?
C7 C8 C9 119.9(2) . . ?
N1 C9 C4 123.2(2) . . ?
N1 C9 C8 117.5(2) . . ?
C4 C9 C8 119.23(18) . . ?
O1 C10 C11 105.08(15) . . ?
O1 C10 H10A 110.7 . . ?
C11 C10 H10A 110.7 . . ?
O1 C10 H10B 110.7 . . ?
C11 C10 H10B 110.7 . . ?
H10A C10 H10B 108.8 . . ?
N2 C11 C10 112.59(16) . . ?
N2 C11 H11A 109.1 . . ?
C10 C11 H11A 109.1 . . ?
N2 C11 H11B 109.1 . . ?
C10 C11 H11B 109.1 . . ?
H11A C11 H11B 107.8 . . ?
O2 C12 N2 125.2(2) . . ?
O2 C12 C13 129.0(2) . . ?
N2 C12 C13 105.77(18) . . ?
C18 C13 C14 121.7(2) . . ?
C18 C13 C12 109.20(19) . . ?
C14 C13 C12 129.1(2) . . ?
C15 C14 C13 117.7(2) . . ?
C15 C14 H14A 121.2 . . ?
C13 C14 H14A 121.2 . . ?
C14 C15 C16 120.6(2) . . ?
C14 C15 H15A 119.7 . . ?
C16 C15 H15A 119.7 . . ?
C17 C16 C15 121.3(2) . . ?
C17 C16 H16A 119.3 . . ?
C15 C16 H16A 119.3 . . ?
C18 C17 C16 117.7(2) . . ?
C18 C17 H17A 121.1 . . ?
C16 C17 H17A 121.1 . . ?
C17 C18 C13 120.9(2) . . ?
C17 C18 C19 128.53(19) . . ?
C13 C18 C19 110.54(19) . . ?
N2 C19 C20 110.66(17) . . ?
N2 C19 C31 110.01(15) . . ?
C20 C19 C31 110.09(16) . . ?
N2 C19 C18 99.61(16) . . ?
C20 C19 C18 113.79(16) . . ?
C31 C19 C18 112.26(18) . . ?
C25 C20 C21 115.91(19) . . ?
C25 C20 C19 122.15(16) . . ?
C21 C20 C19 121.85(18) . . ?
C22 C21 C20 122.9(2) . . ?
C22 C21 H21A 118.6 . . ?
C20 C21 H21A 118.6 . . ?
C21 C22 C23 121.00(19) . . ?
C21 C22 H22A 119.5 . . ?
C23 C22 H22A 119.5 . . ?
N3 C23 C24 121.2(2) . . ?
N3 C23 C22 122.37(19) . . ?
C24 C23 C22 116.5(2) . . ?
C25 C24 C23 120.7(2) . . ?
C25 C24 H24A 119.7 . . ?
C23 C24 H24A 119.7 . . ?
C20 C25 O3 123.67(18) . . ?
C20 C25 C24 123.03(18) . . ?
O3 C25 C24 113.29(17) . . ?
C31 C26 O3 122.66(16) . . ?
C31 C26 C27 123.27(19) . . ?
O3 C26 C27 114.06(17) . . ?
C26 C27 C28 119.77(19) . . ?
C26 C27 H27A 120.1 . . ?
C28 C27 H27A 120.1 . . ?
N4 C28 C27 121.60(18) . . ?
N4 C28 C29 121.11(18) . . ?
C27 C28 C29 117.28(17) . . ?
C30 C29 C28 121.09(19) . . ?
C30 C29 H29A 119.5 . . ?
C28 C29 H29A 119.5 . . ?
C29 C30 C31 122.08(19) . . ?
C29 C30 H30A 119.0 . . ?
C31 C30 H30A 119.0 . . ?
C26 C31 C30 116.49(17) . . ?
C26 C31 C19 122.76(18) . . ?
C30 C31 C19 120.65(18) . . ?
C33 C32 N3 123.7(4) . . ?
C33 C32 H32A 106.4 . . ?
N3 C32 H32A 106.4 . . ?
C33 C32 H32B 106.4 . . ?
N3 C32 H32B 106.4 . . ?
H32A C32 H32B 106.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N3 C32' C33' 121.8(5) . . ?
N3 C32' H32C 106.9 . . ?
C33' C32' H32C 106.9 . . ?
N3 C32' H32D 106.9 . . ?
C33' C32' H32D 106.9 . . ?
H32C C32' H32D 106.7 . . ?
C32' C33' H33D 109.5 . . ?
C32' C33' H33E 109.5 . . ?
H33D C33' H33E 109.5 . . ?
C32' C33' H33F 109.5 . . ?
H33D C33' H33F 109.5 . . ?
H33E C33' H33F 109.5 . . ?
C42 O5 C41 123.0(5) . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C41 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O5 C41 C40 109.2(5) . . ?
O5 C41 H41A 109.8 . . ?
C40 C41 H41A 109.8 . . ?
O5 C41 H41B 109.8 . . ?
C40 C41 H41B 109.8 . . ?
H41A C41 H41B 108.3 . . ?
O4 C42 O5 116.9(8) . . ?
O4 C42 C43 124.9(7) . . ?
O5 C42 C43 117.7(6) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C35 C34 N3 111.8(3) . . ?
C35 C34 H34A 109.3 . . ?
N3 C34 H34A 109.3 . . ?
C35 C34 H34B 109.3 . . ?
N3 C34 H34B 109.3 . . ?
H34A C34 H34B 107.9 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N4 C36 C37 114.0(2) . . ?
N4 C36 H36A 108.8 . . ?
C37 C36 H36A 108.8 . . ?
N4 C36 H36B 108.8 . . ?
C37 C36 H36B 108.8 . . ?
H36A C36 H36B 107.7 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N4 C38 C39 112.88(19) . . ?
N4 C38 H38A 109.0 . . ?
C39 C38 H38A 109.0 . . ?
N4 C38 H38B 109.0 . . ?
C39 C38 H38B 109.0 . . ?
H38A C38 H38B 107.8 . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?

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
C9 N1 C1 C2 1.2(3) . . . . ?
N1 C1 C2 C3 -1.5(3) . . . . ?
C1 C2 C3 C4 -0.3(3) . . . . ?
C2 C3 C4 C9 2.1(3) . . . . ?
C2 C3 C4 C5 -175.5(2) . . . . ?
C3 C4 C5 C6 176.5(2) . . . . ?
C9 C4 C5 C6 -1.0(3) . . . . ?
C4 C5 C6 C7 3.5(4) . . . . ?
C5 C6 C7 C8 -2.0(4) . . . . ?
C10 O1 C8 C7 -1.4(3) . . . . ?
C10 O1 C8 C9 178.66(17) . . . . ?
C6 C7 C8 O1 178.1(2) . . . . ?
C6 C7 C8 C9 -2.0(3) . . . . ?
C1 N1 C9 C4 0.8(3) . . . . ?
C1 N1 C9 C8 178.89(19) . . . . ?
C3 C4 C9 N1 -2.4(3) . . . . ?
C5 C4 C9 N1 175.26(19) . . . . ?
C3 C4 C9 C8 179.53(19) . . . . ?
C5 C4 C9 C8 -2.8(3) . . . . ?
O1 C8 C9 N1 6.1(3) . . . . ?
C7 C8 C9 N1 -173.89(19) . . . . ?
O1 C8 C9 C4 -175.74(17) . . . . ?
C7 C8 C9 C4 4.3(3) . . . . ?
C8 O1 C10 C11 -169.07(17) . . . . ?
C12 N2 C11 C10 -88.0(2) . . . . ?
C19 N2 C11 C10 102.3(2) . . . . ?
O1 C10 C11 N2 -178.79(16) . . . . ?
C11 N2 C12 O2 4.9(3) . . . . ?
C19 N2 C12 O2 175.31(17) . . . . ?
C11 N2 C12 C13 -175.91(16) . . . . ?
C19 N2 C12 C13 -5.5(2) . . . . ?
O2 C12 C13 C18 -178.40(18) . . . . ?
N2 C12 C13 C18 2.5(2) . . . . ?
O2 C12 C13 C14 0.4(3) . . . . ?
N2 C12 C13 C14 -178.75(18) . . . . ?
C18 C13 C14 C15 -0.8(3) . . . . ?
C12 C13 C14 C15 -179.42(18) . . . . ?
C13 C14 C15 C16 -0.1(3) . . . . ?
C14 C15 C16 C17 0.9(3) . . . . ?
C15 C16 C17 C18 -0.7(3) . . . . ?
C16 C17 C18 C13 -0.2(3) . . . . ?
C16 C17 C18 C19 178.05(18) . . . . ?
C14 C13 C18 C17 1.0(3) . . . . ?
C12 C13 C18 C17 179.87(17) . . . . ?
C14 C13 C18 C19 -177.59(17) . . . . ?
C12 C13 C18 C19 1.3(2) . . . . ?
C12 N2 C19 C20 126.06(17) . . . . ?
C11 N2 C19 C20 -63.5(2) . . . . ?
C12 N2 C19 C31 -112.08(19) . . . . ?
C11 N2 C19 C31 58.3(2) . . . . ?
C12 N2 C19 C18 6.0(2) . . . . ?
C11 N2 C19 C18 176.39(16) . . . . ?
C17 C18 C19 N2 177.45(19) . . . . ?
C13 C18 C19 N2 -4.12(19) . . . . ?
C17 C18 C19 C20 59.7(3) . . . . ?
C13 C18 C19 C20 -121.87(18) . . . . ?
C17 C18 C19 C31 -66.2(3) . . . . ?
C13 C18 C19 C31 112.25(19) . . . . ?
N2 C19 C20 C25 115.5(2) . . . . ?
C31 C19 C20 C25 -6.3(3) . . . . ?
C18 C19 C20 C25 -133.3(2) . . . . ?
N2 C19 C20 C21 -61.0(3) . . . . ?
C31 C19 C20 C21 177.20(19) . . . . ?
C18 C19 C20 C21 50.2(3) . . . . ?
C25 C20 C21 C22 0.3(3) . . . . ?
C19 C20 C21 C22 177.0(2) . . . . ?
C20 C21 C22 C23 1.8(4) . . . . ?
C32' N3 C23 C24 163.2(4) . . . . ?
C34 N3 C23 C24 12.8(4) . . . . ?
C32 N3 C23 C24 -140.4(3) . . . . ?
C32' N3 C23 C22 -16.9(5) . . . . ?
C34 N3 C23 C22 -167.3(3) . . . . ?
C32 N3 C23 C22 39.5(4) . . . . ?
C21 C22 C23 N3 177.2(3) . . . . ?
C21 C22 C23 C24 -2.9(4) . . . . ?
N3 C23 C24 C25 -178.1(2) . . . . ?
C22 C23 C24 C25 2.0(4) . . . . ?
C21 C20 C25 O3 177.9(2) . . . . ?
C19 C20 C25 O3 1.2(3) . . . . ?
C21 C20 C25 C24 -1.2(3) . . . . ?
C19 C20 C25 C24 -177.9(2) . . . . ?
C26 O3 C25 C20 3.1(3) . . . . ?
C26 O3 C25 C24 -177.71(18) . . . . ?
C23 C24 C25 C20 0.0(4) . . . . ?
C23 C24 C25 O3 -179.1(2) . . . . ?
C25 O3 C26 C31 -1.4(3) . . . . ?
C25 O3 C26 C27 179.12(18) . . . . ?
C31 C26 C27 C28 0.6(3) . . . . ?
O3 C26 C27 C28 -179.90(18) . . . . ?
C36 N4 C28 C27 173.0(2) . . . . ?
C38 N4 C28 C27 -9.9(3) . . . . ?
C36 N4 C28 C29 -5.8(3) . . . . ?
C38 N4 C28 C29 171.3(2) . . . . ?
C26 C27 C28 N4 -178.2(2) . . . . ?
C26 C27 C28 C29 0.7(3) . . . . ?
N4 C28 C29 C30 178.0(2) . . . . ?
C27 C28 C29 C30 -0.9(3) . . . . ?
C28 C29 C30 C31 -0.1(3) . . . . ?
O3 C26 C31 C30 178.98(19) . . . . ?
C27 C26 C31 C30 -1.6(3) . . . . ?
O3 C26 C31 C19 -4.7(3) . . . . ?
C27 C26 C31 C19 174.8(2) . . . . ?
C29 C30 C31 C26 1.3(3) . . . . ?
C29 C30 C31 C19 -175.1(2) . . . . ?
N2 C19 C31 C26 -114.2(2) . . . . ?
C20 C19 C31 C26 8.0(3) . . . . ?
C18 C19 C31 C26 135.9(2) . . . . ?
N2 C19 C31 C30 62.0(3) . . . . ?
C20 C19 C31 C30 -175.79(19) . . . . ?
C18 C19 C31 C30 -47.9(3) . . . . ?
C23 N3 C32 C33 57.8(6) . . . . ?
C32' N3 C32 C33 179.1(7) . . . . ?
C34 N3 C32 C33 -94.1(5) . . . . ?
C23 N3 C32' C33' -73.3(6) . . . . ?
C34 N3 C32' C33' 79.7(6) . . . . ?
C32 N3 C32' C33' -161.6(7) . . . . ?
C42 O5 C41 C40 -178.9(6) . . . . ?
C41 O5 C42 O4 -6.7(11) . . . . ?
C41 O5 C42 C43 -178.5(6) . . . . ?
C23 N3 C34 C35 -88.8(3) . . . . ?
C32' N3 C34 C35 115.6(3) . . . . ?
C32 N3 C34 C35 61.1(4) . . . . ?
C28 N4 C36 C37 87.4(3) . . . . ?
C38 N4 C36 C37 -89.9(2) . . . . ?
C28 N4 C38 C39 96.0(2) . . . . ?
C36 N4 C38 C39 -86.8(2) . . . . ?

_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_theta_full        25.02
_diffrn_measured_fraction_theta_full 0.995
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.056