# Supplementary Material (ESI) for New Journal of Chemistry
# This journal is (c) The Royal Society of Chemistry and 
# The Centre National de la Recherche Scientifique, 2007

data_global

#------------------ AUDIT DETAILS -------------------------------------------#
_journal_coden_Cambridge         440

_audit_creation_date             2006-10-06
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_update_record             ?

#------------------ SUBMISSION DETAILS --------------------------------------#

# Name and address of author for correspondence

_publ_contact_author_name        'Stephanie Leroy-Lhez'
_publ_contact_author_address     
;
Laboratoire CIMMA UMR CNRS 6200
2, bd Lavoisier
49045 Angers cedex
France
;
_publ_contact_author_email       stephanie.lhez@univ-angers.fr
_publ_contact_author_fax         33(0)241735405
_publ_contact_author_phone       33(0)241735098

_publ_requested_journal          'New Journal of Chemistry'
_publ_requested_category         ?
_publ_section_title              
;
Synthesis and zinc(II) complexation modulated
fluorescence emission properties of two pyrene-oligo
(phenylene vinylene)-2,2'-bipyridine conjugated molecular rods
;

loop_
_publ_author_name
'Stephanie Leroy-Lhez'
'Magali Allain'
'Frederic Fages'
'Jean Oberle'

_publ_section_references         
;
Allen, F.H., Kennard, O. & Taylor, R. (1983).
Acc. Chem. Res. 16, 146-153.

Altomare, A., Cascarano, G., Giacovazzo, C. & Guagliardi, A.
(1993) J. Appl. Cryst. 26, 343-350.

Altomare, A. Burla, M. C., Camalli, M., Cascarano, G. L.,
Giacovazzo, C., Guagliardi, A., Moliterni, A. G. G., Polidori, G.
& Spagna, R. (1999) J. Appl. Cryst. 32, 115-119.

Blessing, R. H. (1995) Acta Cryst., A51, 33-38.

Blessing, R. H. (1987) Cryst. Rev. 1, 3-58.

Blessing, R. H. (1989) J. Appl. Cryst. 22, 396-397.

Beurskens, P.T., Beurskens, G., de Gelder, R.,
Garci\'ia-Granda, S., Gould, R.O., Israel, R. & Smits, J.M.M.
(1999) The DIRDIF-99 program system,
Technical Report of the Crystallography Laboratory,
University of Nijmegen, The Netherlands.

Cremer, D. & Pople, J.A. (1975). J. Am. Chem. Soc. 97, 1354-1358.

Enraf-Nonius (1994). CAD4Express Software. Enraf-Nonius, Delft,
The Netherlands.

Farrugia, L. J. (1997) ORTEP-3 for Windows, J. Appl. Cryst. 30, 565.

Farrugia, L. J. (1999) WinGX, J. Appl. Cryst. 32, 837-838.

Flack, H.D. (1983). Acta Cryst. A39, 876-881.

Harms, K. & Wocadlo, S. (1995) XCAD-4. Program for Processing CAD-4
Diffractometer Data. University of Marburg, Germany.

Johnson, C.K. (1965). ORTEP. Report ORNL-3794. Oak Ridge National
Laboratory, Tennessee, USA.

Lehman, M. S. and Larsen, F. K. (1974) Acta. Cryst. A30, 580

LePage, Y. (1987). J. Appl. Cryst. 20, 264-269.

North, A. C. T., Phillips, D. C. & Mathews, F. S. (1968) Acta Cryst,
A24, 351-359

Orpen, A. G., Brammer, L., Allen, F. H., Kennard, O., Watson, D. G.,
& Taylor, R. (1992). International Tables for Crystallography,
Volume C.

Sheldrick, G.M. (1993) SHELXL93. Program for crystal structure
refinement. University of G\"ottingen, Germany.

Sheldrick, G.M. (1997) SHELXL97. Program for crystal structure
refinement. University of G\"ottingen, Germany.

Sheldrick, G.M. (1985). SHELXS86. In Crystallographic Computing 3,
edited by G. M. Sheldrick, C. Kruger & R. Goddard, pp. 175-189.
Oxford University Press.

Sheldrick, G.M. (1997) SHELXS97. Program for Crystal Structure solution.
University of G\"ottingen, Germany.

Spek, A.L. (1990). Acta Cryst. A46, C34

Streltsov, V. A. & Zavodnik, V. E. (1989) Sov. Phys. Crystallogr.
34, 824-828

Streltsov, V. A. & Zavodnik, V. E. (1990) Sov. Phys. Crystallogr.
35, 281.

Walker, N. & Stuart, D. (1983). Acta Cryst., A39, 158 - 166.

Wilson, A.J.C. (1992) Ed. International Tables for Crystallography,
Volume C, Kluwer Academic Publishers, Dordrecht, The Netherlands.
;
_publ_section_figure_captions    
;
Figure 1. View of (I) (50% probability displacement ellipsoids)
;

_publ_section_table_legends      
;
Table 1. Fractional atomic coordinates and equivalent
isotropic displacement parameters (\%A^2^)

Table 2. Selected geometric parameters (\%A ,\% )
;

#------------------ SECTION 2. COMPOUND(S) DETAILS -------------------------#

data_lhezpdb11
_database_code_depnum_ccdc_archive 'CCDC 641181'

_audit_creation_date             2006-10-06T18:11:22-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#------------------ CHEMICAL INFORMATION ------------------------------------#

_chemical_formula_moiety         'C52 H56 N2 O2'
_chemical_formula_sum            'C52 H56 N2 O2'
_chemical_formula_weight         740.99

#------------------ UNIT CELL INFORMATION -----------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.0140(8)
_cell_length_b                   14.873(2)
_cell_length_c                   16.749(2)
_cell_angle_alpha                77.96(1)
_cell_angle_beta                 83.05(1)
_cell_angle_gamma                77.57(1)
_cell_volume                     2137.8(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    7599
_cell_measurement_theta_min      2.05
_cell_measurement_theta_max      25.7

#------------------ CRYSTAL INFORMATION -------------------------------------#

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.12
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             796
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_correction_T_min  0.9685
_exptl_absorpt_correction_T_max  0.9924
_exptl_absorpt_process_details   
;
PLATON-ABSGAUSS : Spek, A.L. (2003), J.Appl.Cryst. 36, 7-13
;

#------------------ DATA COLLECTION INFORMATION -----------------------------#

_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device_type  'STOE IPDS'
_diffrn_measurement_method       'Oscillation Phi Incr 1.4 deg'
_diffrn_detector_area_resol_mean 6.66
_diffrn_reflns_number            20865
_diffrn_reflns_av_R_equivalents  0.0545
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.07
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_full        25.98
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measured_fraction_theta_full 0.919
_reflns_number_total             7724
_reflns_number_gt                3089
_reflns_threshold_expression     >2sigma(I)

#------------------ COMPUTER PROGRAMS USED ----------------------------------#

_computing_data_collection       'EXPOSE, STOE IPDS'
_computing_cell_refinement       'SELECT,CELL, STOE IPDS'
_computing_data_reduction        'INTEGRATE, STOE IPDS'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'DIAMOND 3.1 (Crystal Impact GbR 2005)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

#------------------ REFINEMENT INFORMATION ----------------------------------#

_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^)+(0.0741P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7724
_refine_ls_number_parameters     507
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0471
_refine_ls_wR_factor_ref         0.1413
_refine_ls_goodness_of_fit_ref   0.794
_refine_ls_restrained_S_all      0.794
_refine_ls_shift/su_max          0
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.135

#------------------ ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS --------#

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 0 '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 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
_atom_site_disorder_assembly
C1 C 0.9672(3) 0.37747(15) 0.28814(13) 0.0583(6) Uani 1 d . . .
C2 C 1.0497(3) 0.41251(16) 0.33587(12) 0.0570(6) Uani 1 d . . .
C3 C 1.0825(3) 0.50117(16) 0.30602(13) 0.0632(6) Uani 1 d . . .
H3 H 1.1375 0.5258 0.3368 0.076 Uiso 1 calc R . .
C4 C 1.0359(3) 0.55328(16) 0.23237(13) 0.0609(6) Uani 1 d . . .
C5 C 0.9545(3) 0.51805(16) 0.18412(13) 0.0593(6) Uani 1 d . . .
C6 C 0.9217(3) 0.42940(16) 0.21386(13) 0.0633(6) Uani 1 d . . .
H6 H 0.8676 0.4045 0.1828 0.076 Uiso 1 calc R . .
C7 C 1.1030(3) 0.35582(16) 0.41269(13) 0.0620(6) Uani 1 d . . .
H7 H 1.099 0.2925 0.422 0.074 Uiso 1 calc R . .
C8 C 1.1567(3) 0.38546(17) 0.47073(13) 0.0672(7) Uani 1 d . . .
H8 H 1.1538 0.4496 0.4631 0.081 Uiso 1 calc R . .
C9 C 1.2197(3) 0.32828(17) 0.54504(13) 0.0612(6) Uani 1 d . . .
C10 C 1.2466(3) 0.37037(18) 0.60688(14) 0.0737(7) Uani 1 d . . .
H10 H 1.2219 0.4354 0.5993 0.088 Uiso 1 calc R . .
C11 C 1.2616(3) 0.23139(18) 0.55814(14) 0.0707(7) Uani 1 d . . .
H11 H 1.2481 0.1994 0.5183 0.085 Uiso 1 calc R . .
C12 C 1.3225(3) 0.18246(17) 0.62898(13) 0.0665(7) Uani 1 d . . .
H12 H 1.3491 0.1174 0.6374 0.08 Uiso 1 calc R . .
C13 C 1.3443(3) 0.22871(18) 0.68714(13) 0.0630(6) Uani 1 d . . .
C14 C 1.4094(3) 0.17928(19) 0.76423(14) 0.0663(7) Uani 1 d . . .
C15 C 1.4007(3) 0.2232(2) 0.82885(15) 0.0806(8) Uani 1 d . . .
H15 H 1.3521 0.2857 0.8246 0.097 Uiso 1 calc R . .
C16 C 1.4626(4) 0.1762(3) 0.89947(17) 0.0965(10) Uani 1 d . . .
H16 H 1.4561 0.2056 0.944 0.116 Uiso 1 calc R . .
C17 C 1.5349(4) 0.0843(3) 0.90373(19) 0.1002(10) Uani 1 d . . .
H17 H 1.58 0.0506 0.9509 0.12 Uiso 1 calc R . .
C18 C 1.5393(4) 0.0435(2) 0.8383(2) 0.1022(10) Uani 1 d . . .
H18 H 1.5866 -0.0191 0.8421 0.123 Uiso 1 calc R . .
C19 C 0.9084(3) 0.57510(17) 0.10591(13) 0.0681(7) Uani 1 d . . .
H19 H 0.9419 0.6317 0.0912 0.082 Uiso 1 calc R . .
C20 C 0.8266(3) 0.55802(17) 0.05359(14) 0.0703(7) Uani 1 d . . .
H20 H 0.7929 0.5015 0.0674 0.084 Uiso 1 calc R . .
C21 C 0.7817(3) 0.61769(17) -0.02445(13) 0.0633(6) Uani 1 d . . .
C22 C 0.8125(3) 0.70765(17) -0.04669(14) 0.0703(7) Uani 1 d . . .
H22 H 0.8621 0.7292 -0.0111 0.084 Uiso 1 calc R . .
C23 C 0.7727(3) 0.76594(18) -0.11914(14) 0.0720(7) Uani 1 d . . .
H23 H 0.7951 0.8257 -0.1311 0.086 Uiso 1 calc R . .
C24 C 0.6995(3) 0.73708(17) -0.17496(14) 0.0664(7) Uani 1 d . . .
C25 C 0.6665(3) 0.64620(17) -0.15523(13) 0.0608(6) Uani 1 d . . .
C26 C 0.7059(3) 0.58620(16) -0.07971(13) 0.0608(6) Uani 1 d . . .
C27 C 0.6657(3) 0.49631(18) -0.06366(15) 0.0743(7) Uani 1 d . . .
H27 H 0.6886 0.4562 -0.0143 0.089 Uiso 1 calc R . .
C28 C 0.5956(3) 0.4673(2) -0.11744(15) 0.0808(8) Uani 1 d . . .
H28 H 0.5725 0.4077 -0.1042 0.097 Uiso 1 calc R . .
C29 C 0.5558(3) 0.5247(2) -0.19358(14) 0.0732(7) Uani 1 d . . .
C30 C 0.4878(3) 0.4947(2) -0.25077(17) 0.0877(9) Uani 1 d . . .
H30 H 0.4618 0.4358 -0.2382 0.105 Uiso 1 calc R . .
C31 C 0.4585(4) 0.5507(3) -0.32529(19) 0.0982(10) Uani 1 d . . .
H31 H 0.4153 0.529 -0.3635 0.118 Uiso 1 calc R . .
C32 C 0.4926(3) 0.6391(3) -0.34404(16) 0.0901(9) Uani 1 d . . .
H32 H 0.4714 0.6763 -0.3949 0.108 Uiso 1 calc R . .
C33 C 0.5580(3) 0.6743(2) -0.28870(14) 0.0742(7) Uani 1 d . . .
C34 C 0.5927(3) 0.61539(18) -0.21250(13) 0.0650(6) Uani 1 d . . .
C35 C 0.5925(3) 0.7650(2) -0.30514(16) 0.0847(8) Uani 1 d . . .
H35 H 0.5692 0.8043 -0.3549 0.102 Uiso 1 calc R . .
C36 C 0.6574(3) 0.7960(2) -0.25136(14) 0.0771(8) Uani 1 d . . .
H36 H 0.6757 0.8568 -0.2637 0.093 Uiso 1 calc R . .
C37 C 0.8677(3) 0.24493(17) 0.27225(14) 0.0682(7) Uani 1 d . . .
H37A H 0.9309 0.2385 0.2218 0.082 Uiso 1 calc R . .
H37B H 0.7681 0.2814 0.2585 0.082 Uiso 1 calc R . .
C38 C 0.8529(3) 0.14986(17) 0.32150(15) 0.0732(7) Uani 1 d . . .
H38A H 0.7945 0.1212 0.2925 0.088 Uiso 1 calc R . .
H38B H 0.7962 0.1578 0.3734 0.088 Uiso 1 calc R . .
C39 C 1.0035(3) 0.08447(17) 0.33794(15) 0.0744(7) Uani 1 d . . .
H39A H 1.0581 0.1111 0.3708 0.089 Uiso 1 calc R . .
H39B H 1.0635 0.0811 0.2861 0.089 Uiso 1 calc R . .
C40 C 0.9921(3) -0.01459(18) 0.38157(15) 0.0759(7) Uani 1 d . . .
H40A H 0.9376 -0.012 0.4349 0.091 Uiso 1 calc R . .
H40B H 0.9332 -0.0404 0.3504 0.091 Uiso 1 calc R . .
C41 C 1.1454(3) -0.07947(18) 0.39278(15) 0.0797(8) Uani 1 d . . .
H41A H 1.2017 -0.0552 0.4265 0.096 Uiso 1 calc R . .
H41B H 1.2021 -0.0788 0.3397 0.096 Uiso 1 calc R . .
C42 C 1.1374(3) -0.18022(18) 0.43174(15) 0.0759(7) Uani 1 d . . .
H42A H 1.0902 -0.1817 0.4871 0.091 Uiso 1 calc R . .
H42B H 1.0723 -0.2024 0.4012 0.091 Uiso 1 calc R . .
C43 C 1.2890(4) -0.2464(2) 0.43503(17) 0.0899(9) Uani 1 d . . .
H43A H 1.3527 -0.2255 0.4673 0.108 Uiso 1 calc R . .
H43B H 1.3379 -0.243 0.3799 0.108 Uiso 1 calc R . .
C44 C 1.2810(4) -0.3470(2) 0.47077(17) 0.0985(10) Uani 1 d . . .
H44A H 1.2342 -0.3514 0.5257 0.148 Uiso 1 calc R . .
H44B H 1.3821 -0.3845 0.4714 0.148 Uiso 1 calc R . .
H44C H 1.2216 -0.3694 0.438 0.148 Uiso 1 calc R . .
C45 C 1.1384(3) 0.68343(17) 0.25026(14) 0.0726(7) Uani 1 d . . .
H45A H 1.2377 0.6455 0.2628 0.087 Uiso 1 calc R . .
H45B H 1.077 0.6892 0.3013 0.087 Uiso 1 calc R . .
C46 C 1.1548(3) 0.77810(17) 0.20256(15) 0.0735(7) Uani 1 d . . .
H46A H 1.2144 0.7705 0.1513 0.088 Uiso 1 calc R . .
H46B H 1.2111 0.8064 0.2331 0.088 Uiso 1 calc R . .
C47 C 1.0060(3) 0.84380(17) 0.18410(16) 0.0768(7) Uani 1 d . . .
H47A H 0.9418 0.8456 0.2348 0.092 Uiso 1 calc R . .
H47B H 0.955 0.8188 0.1484 0.092 Uiso 1 calc R . .
C48 C 1.0202(3) 0.94282(17) 0.14424(15) 0.0734(7) Uani 1 d . . .
H48A H 1.0718 0.968 0.1796 0.088 Uiso 1 calc R . .
H48B H 1.0828 0.9415 0.093 0.088 Uiso 1 calc R . .
C49 C 0.8696(4) 1.00662(19) 0.12763(18) 0.0915(9) Uani 1 d . . .
H49A H 0.8209 0.9827 0.0901 0.11 Uiso 1 calc R . .
H49B H 0.8053 1.0045 0.1785 0.11 Uiso 1 calc R . .
C50 C 0.8774(4) 1.10673(19) 0.09230(17) 0.0911(9) Uani 1 d . . .
H50A H 0.9314 1.1104 0.0383 0.109 Uiso 1 calc R . .
H50B H 0.9345 1.1296 0.1267 0.109 Uiso 1 calc R . .
C51 C 0.7169(4) 1.1701(2) 0.0854(2) 0.1177(12) Uani 1 d . . .
H51A H 0.6601 1.1469 0.0512 0.141 Uiso 1 calc R . .
H51B H 0.6631 1.1659 0.1395 0.141 Uiso 1 calc R . .
C52 C 0.7210(5) 1.2678(2) 0.0514(2) 0.1249(13) Uani 1 d . . .
H52A H 0.7671 1.2933 0.0881 0.187 Uiso 1 calc R . .
H52B H 0.6191 1.3025 0.0442 0.187 Uiso 1 calc R . .
H52C H 0.7796 1.2722 -0.0006 0.187 Uiso 1 calc R . .
N1 N 1.4790(3) 0.08891(18) 0.76794(13) 0.0932(7) Uani 1 d . . .
N2 N 1.3061(3) 0.32335(16) 0.67704(12) 0.0794(6) Uani 1 d . . .
O1 O 0.9357(2) 0.29025(11) 0.32110(9) 0.0716(5) Uani 1 d . . .
O2 O 1.0662(2) 0.64108(11) 0.20085(9) 0.0746(5) Uani 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
C1 0.0648(18) 0.0489(14) 0.0626(13) -0.0129(11) -0.0057(11) -0.0114(11)
C2 0.0572(17) 0.0557(14) 0.0590(13) -0.0123(11) -0.0075(10) -0.0099(11)
C3 0.0711(19) 0.0581(15) 0.0641(14) -0.0125(11) -0.0145(12) -0.0148(12)
C4 0.0696(19) 0.0527(14) 0.0634(13) -0.0124(11) -0.0086(11) -0.0154(12)
C5 0.0634(18) 0.0546(14) 0.0611(13) -0.0152(11) -0.0104(11) -0.0066(12)
C6 0.0697(19) 0.0570(15) 0.0681(14) -0.0183(12) -0.0137(12) -0.0120(12)
C7 0.0646(18) 0.0585(15) 0.0648(14) -0.0133(11) -0.0069(11) -0.0134(12)
C8 0.077(2) 0.0592(15) 0.0678(14) -0.0112(12) -0.0106(12) -0.0166(13)
C9 0.0622(18) 0.0611(15) 0.0633(14) -0.0126(11) -0.0091(11) -0.0158(12)
C10 0.092(2) 0.0638(16) 0.0699(15) -0.0141(13) -0.0175(14) -0.0175(14)
C11 0.079(2) 0.0663(17) 0.0711(15) -0.0162(13) -0.0152(13) -0.0152(14)
C12 0.077(2) 0.0557(14) 0.0693(14) -0.0111(12) -0.0145(12) -0.0155(13)
C13 0.0585(18) 0.0669(17) 0.0646(14) -0.0096(12) -0.0055(11) -0.0169(12)
C14 0.0526(18) 0.0769(18) 0.0671(15) -0.0052(13) -0.0036(11) -0.0166(13)
C15 0.078(2) 0.095(2) 0.0666(15) -0.0120(15) -0.0143(13) -0.0115(16)
C16 0.084(3) 0.131(3) 0.0761(18) -0.0158(18) -0.0123(15) -0.025(2)
C17 0.091(3) 0.123(3) 0.080(2) 0.0139(19) -0.0179(16) -0.032(2)
C18 0.110(3) 0.091(2) 0.097(2) 0.0094(18) -0.0321(19) -0.0150(19)
C19 0.080(2) 0.0570(15) 0.0691(15) -0.0068(12) -0.0172(13) -0.0157(13)
C20 0.082(2) 0.0622(15) 0.0707(15) -0.0116(12) -0.0184(13) -0.0164(13)
C21 0.0634(18) 0.0634(16) 0.0646(14) -0.0157(12) -0.0090(11) -0.0097(12)
C22 0.078(2) 0.0630(16) 0.0746(15) -0.0157(13) -0.0199(13) -0.0146(14)
C23 0.079(2) 0.0631(16) 0.0762(16) -0.0093(13) -0.0171(13) -0.0157(13)
C24 0.0594(19) 0.0696(17) 0.0682(14) -0.0110(12) -0.0091(12) -0.0083(13)
C25 0.0497(17) 0.0714(17) 0.0606(13) -0.0146(12) -0.0066(11) -0.0072(12)
C26 0.0554(17) 0.0615(15) 0.0662(14) -0.0171(12) -0.0035(11) -0.0086(12)
C27 0.083(2) 0.0703(17) 0.0729(15) -0.0117(13) -0.0111(13) -0.0206(15)
C28 0.086(2) 0.0771(18) 0.0872(18) -0.0173(15) -0.0143(15) -0.0261(16)
C29 0.067(2) 0.088(2) 0.0702(16) -0.0219(14) -0.0101(13) -0.0181(15)
C30 0.081(2) 0.098(2) 0.094(2) -0.0289(18) -0.0181(16) -0.0217(17)
C31 0.089(3) 0.124(3) 0.093(2) -0.038(2) -0.0237(17) -0.021(2)
C32 0.077(2) 0.121(3) 0.0732(16) -0.0215(17) -0.0207(14) -0.0110(19)
C33 0.061(2) 0.094(2) 0.0657(15) -0.0158(14) -0.0117(12) -0.0055(15)
C34 0.0530(18) 0.0779(18) 0.0638(14) -0.0157(12) -0.0055(11) -0.0097(13)
C35 0.075(2) 0.096(2) 0.0753(17) -0.0002(15) -0.0150(14) -0.0095(17)
C36 0.072(2) 0.0833(19) 0.0727(16) -0.0026(14) -0.0135(13) -0.0160(15)
C37 0.075(2) 0.0663(16) 0.0739(15) -0.0233(12) -0.0115(12) -0.0241(13)
C38 0.085(2) 0.0658(17) 0.0785(15) -0.0170(13) -0.0087(13) -0.0308(15)
C39 0.088(2) 0.0635(16) 0.0780(15) -0.0165(13) -0.0048(14) -0.0269(15)
C40 0.091(2) 0.0671(17) 0.0755(15) -0.0142(13) -0.0050(13) -0.0286(16)
C41 0.088(2) 0.0761(19) 0.0791(16) -0.0124(13) -0.0063(14) -0.0270(16)
C42 0.081(2) 0.0749(18) 0.0736(15) -0.0104(13) -0.0071(13) -0.0225(15)
C43 0.080(2) 0.097(2) 0.0868(18) -0.0028(16) -0.0098(15) -0.0182(18)
C44 0.106(3) 0.085(2) 0.098(2) -0.0080(16) -0.0208(17) -0.0066(18)
C45 0.089(2) 0.0599(15) 0.0770(15) -0.0121(12) -0.0219(13) -0.0249(14)
C46 0.081(2) 0.0612(16) 0.0837(16) -0.0123(13) -0.0146(13) -0.0231(14)
C47 0.076(2) 0.0644(16) 0.0926(17) -0.0132(13) -0.0086(14) -0.0207(14)
C48 0.081(2) 0.0567(15) 0.0859(16) -0.0129(12) -0.0161(13) -0.0155(14)
C49 0.092(3) 0.0677(19) 0.120(2) -0.0213(16) -0.0345(17) -0.0085(16)
C50 0.110(3) 0.0653(18) 0.1016(19) -0.0200(15) -0.0385(17) -0.0049(17)
C51 0.124(3) 0.089(2) 0.137(3) -0.005(2) -0.049(2) -0.011(2)
C52 0.143(4) 0.085(2) 0.137(3) -0.012(2) -0.043(2) 0.008(2)
N1 0.100(2) 0.0850(18) 0.0882(15) 0.0000(13) -0.0207(13) -0.0137(15)
N2 0.0896(19) 0.0757(16) 0.0756(13) -0.0153(11) -0.0177(12) -0.0152(13)
O1 0.0956(14) 0.0596(10) 0.0681(9) -0.0108(8) -0.0180(8) -0.0289(9)
O2 0.1057(15) 0.0565(10) 0.0703(9) -0.0068(8) -0.0254(9) -0.0294(10)

#------------------ MOLECULAR GEOMETRY --------------------------------------#

_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
C1 O1 1.375(3) . ?
C1 C6 1.378(3) . ?
C1 C2 1.396(3) . ?
C2 C3 1.391(3) . ?
C2 C7 1.456(3) . ?
C3 C4 1.373(3) . ?
C4 O2 1.375(3) . ?
C4 C5 1.397(3) . ?
C5 C6 1.390(3) . ?
C5 C19 1.458(3) . ?
C7 C8 1.326(3) . ?
C8 C9 1.455(3) . ?
C9 C10 1.386(3) . ?
C9 C11 1.386(3) . ?
C10 N2 1.344(3) . ?
C11 C12 1.365(3) . ?
C12 C13 1.358(3) . ?
C13 N2 1.354(3) . ?
C13 C14 1.468(3) . ?
C14 N1 1.347(3) . ?
C14 C15 1.362(3) . ?
C15 C16 1.359(4) . ?
C16 C17 1.372(4) . ?
C17 C18 1.352(4) . ?
C18 N1 1.343(3) . ?
C19 C20 1.306(3) . ?
C20 C21 1.466(3) . ?
C21 C22 1.390(3) . ?
C21 C26 1.419(3) . ?
C22 C23 1.373(3) . ?
C23 C24 1.390(3) . ?
C24 C25 1.410(3) . ?
C24 C36 1.434(3) . ?
C25 C26 1.423(3) . ?
C25 C34 1.429(3) . ?
C26 C27 1.423(3) . ?
C27 C28 1.347(3) . ?
C28 C29 1.417(3) . ?
C29 C30 1.390(3) . ?
C29 C34 1.421(3) . ?
C30 C31 1.369(4) . ?
C31 C32 1.379(4) . ?
C32 C33 1.396(4) . ?
C33 C35 1.413(4) . ?
C33 C34 1.416(3) . ?
C35 C36 1.335(4) . ?
C37 O1 1.425(2) . ?
C37 C38 1.505(3) . ?
C38 C39 1.508(4) . ?
C39 C40 1.521(3) . ?
C40 C41 1.513(4) . ?
C41 C42 1.518(3) . ?
C42 C43 1.501(4) . ?
C43 C44 1.506(4) . ?
C45 O2 1.424(3) . ?
C45 C46 1.495(3) . ?
C46 C47 1.503(4) . ?
C47 C48 1.510(3) . ?
C48 C49 1.499(4) . ?
C49 C50 1.497(4) . ?
C50 C51 1.550(4) . ?
C51 C52 1.453(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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 C1 C6 124.2(2) . . ?
O1 C1 C2 115.28(19) . . ?
C6 C1 C2 120.6(2) . . ?
C3 C2 C1 117.7(2) . . ?
C3 C2 C7 121.9(2) . . ?
C1 C2 C7 120.4(2) . . ?
C4 C3 C2 121.8(2) . . ?
C3 C4 O2 123.5(2) . . ?
C3 C4 C5 120.7(2) . . ?
O2 C4 C5 115.85(19) . . ?
C6 C5 C4 117.6(2) . . ?
C6 C5 C19 123.4(2) . . ?
C4 C5 C19 119.1(2) . . ?
C1 C6 C5 121.7(2) . . ?
C8 C7 C2 126.5(2) . . ?
C7 C8 C9 126.9(2) . . ?
C10 C9 C11 115.8(2) . . ?
C10 C9 C8 120.2(2) . . ?
C11 C9 C8 124.0(2) . . ?
N2 C10 C9 124.3(2) . . ?
C12 C11 C9 120.7(2) . . ?
C13 C12 C11 120.1(2) . . ?
N2 C13 C12 121.5(2) . . ?
N2 C13 C14 116.4(2) . . ?
C12 C13 C14 122.1(2) . . ?
N1 C14 C15 121.6(2) . . ?
N1 C14 C13 117.0(2) . . ?
C15 C14 C13 121.4(3) . . ?
C16 C15 C14 120.3(3) . . ?
C15 C16 C17 118.6(3) . . ?
C18 C17 C16 118.9(3) . . ?
N1 C18 C17 123.4(3) . . ?
C20 C19 C5 129.2(2) . . ?
C19 C20 C21 127.5(2) . . ?
C22 C21 C26 117.7(2) . . ?
C22 C21 C20 120.7(2) . . ?
C26 C21 C20 121.6(2) . . ?
C23 C22 C21 122.7(2) . . ?
C22 C23 C24 121.1(2) . . ?
C23 C24 C25 118.3(2) . . ?
C23 C24 C36 122.5(2) . . ?
C25 C24 C36 119.3(2) . . ?
C24 C25 C26 120.7(2) . . ?
C24 C25 C34 118.8(2) . . ?
C26 C25 C34 120.6(2) . . ?
C21 C26 C25 119.5(2) . . ?
C21 C26 C27 123.3(2) . . ?
C25 C26 C27 117.2(2) . . ?
C28 C27 C26 122.3(2) . . ?
C27 C28 C29 122.1(3) . . ?
C30 C29 C28 122.7(3) . . ?
C30 C29 C34 119.4(2) . . ?
C28 C29 C34 117.9(2) . . ?
C31 C30 C29 120.8(3) . . ?
C30 C31 C32 120.4(3) . . ?
C31 C32 C33 121.7(3) . . ?
C32 C33 C35 123.4(3) . . ?
C32 C33 C34 118.1(3) . . ?
C35 C33 C34 118.6(2) . . ?
C33 C34 C29 119.7(2) . . ?
C33 C34 C25 120.3(2) . . ?
C29 C34 C25 120.0(2) . . ?
C36 C35 C33 121.9(3) . . ?
C35 C36 C24 121.1(3) . . ?
O1 C37 C38 107.45(18) . . ?
C37 C38 C39 113.9(2) . . ?
C38 C39 C40 115.0(2) . . ?
C41 C40 C39 113.4(2) . . ?
C40 C41 C42 114.6(2) . . ?
C43 C42 C41 114.4(2) . . ?
C42 C43 C44 114.6(3) . . ?
O2 C45 C46 107.19(18) . . ?
C45 C46 C47 114.2(2) . . ?
C46 C47 C48 114.7(2) . . ?
C49 C48 C47 113.2(2) . . ?
C50 C49 C48 115.1(3) . . ?
C49 C50 C51 112.1(3) . . ?
C52 C51 C50 113.2(3) . . ?
C18 N1 C14 117.2(3) . . ?
C10 N2 C13 117.6(2) . . ?
C1 O1 C37 118.70(17) . . ?
C4 O2 C45 118.19(17) . . ?