# Supplementary Material (ESI) for Journal of Materials Chemistry
# This journal is (c) the Royal Society of Chemistry 2009

data_global
_journal_name_full               J.Mater.Chem.

_journal_coden_Cambridge         1145

_publ_contact_author_name        'Nicola Armaroli'
_publ_contact_author_email       ARMAROLI@ISOF.CNR.IT

_publ_section_title              
;
Photoinduced structural modifications in
supramolecular architectures containing azobenzene moieties as
photoswitchable cores
;
loop_
_publ_author_name
'Nicola Armaroli'
'Claudia Aurisicchio'
'Abdelhalim Belbakra'
'Davide Bonifazi'
'Massimo Bonini'
;
R.D.Zorzi
;
'Silvano Geremia'
'Andrea Listorti'
'Carlos-Andres Palma'
'Paolo Samori'
'Joceline Zeitouny'

# Attachment 'B821147G.cif'

#\#CIF_1.1

# CIF produced by WinGX routine CIF_UPDATE
# Created on 2008-10-17 at 11:03:12
# Using CIFtbx version 2.6.2 16 Jun 1998

# Dictionary name : cif_core.dic
# Dictionary vers : 2.3
# Request file : c:\programmi\wingx\files\archive.dat
# CIF files read : fc92_finale struct xabs2

#
# CCDC ELECTRONIC DATA DEPOSITION FORM (CIF)
#
# This electronic data deposition form can be used:
#
# (a) WHEN SUBMITTING A PAPER TO A JOURNAL FOR PUBLICATION or
# (b) WHEN SUBMITTING A PRIVATE COMMUNICATION TO THE CCDC
#
# A comprehensive archive of CIF resources is maintained by the IUCr
# at its Chester office. This can be accessed
# by anonymous ftp to ftp.iucr.org
# or via the WWW at http://www.iucr.org/cif/home.html
# If data items in this form are not available or not applicable
# then ignore these items
# A few items specific to CCDC input are indicated by _ccdc_
#
# Submission and help information is provided at the end of this form
#-------------------------------------------------------------------------
#1 Global data block identification for start of deposition

data_fc92_finale
_database_code_depnum_ccdc_archive 'CCDC 705740'

_audit_creation_date             2008-10-17T11:03:12-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_name_systematic        
;
?
;
_chemical_formula_moiety         'C52 H68 N4'
_chemical_formula_sum            'C52 H68 N4'
_chemical_formula_weight         749.1
_chemical_compound_source        'synthesis as described'

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.2511(7)
_cell_length_b                   12.4067(10)
_cell_length_c                   17.7933(12)
_cell_angle_alpha                96.813(4)
_cell_angle_beta                 91.644(5)
_cell_angle_gamma                116.369(6)
_cell_volume                     2200.3(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    0
_cell_measurement_theta_min      0
_cell_measurement_theta_max      0
_cell_measurement_wavelength     1.5418

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

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_crystal_density_diffrn    1.131
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             816
_exptl_special_details           
;
?
;

#----------------------------------------------------------------------------#
# ABSORPTION CORRECTION #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.492
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   
;
Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
Cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_absorpt_correction_T_min  0.534
_exptl_absorpt_correction_T_max  1.0549

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.5418
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_unetI/netI     0.1002
_diffrn_reflns_number            4871
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         5
_diffrn_reflns_theta_max         54.19
_diffrn_reflns_theta_full        54.19
_diffrn_measured_fraction_theta_full 0.911
_diffrn_measured_fraction_theta_max 0.911
_reflns_number_total             4871
_reflns_number_gt                3556
_reflns_threshold_expression     >2sigma(I)

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

_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'

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

_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^)+(0.0404P)^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_number_reflns         4871
_refine_ls_number_parameters     509
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0668
_refine_ls_R_factor_gt           0.0469
_refine_ls_wR_factor_ref         0.1105
_refine_ls_wR_factor_gt          0.1045
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_restrained_S_all      0.971
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.141
_refine_diff_density_min         -0.123
_refine_diff_density_rms         0.028

#----------------------------------------------------------------------------#
# 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 0.0181 0.0091 '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 0.0311 0.018 '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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
N1 N 0.38134(15) 2.31518(14) 0.73374(8) 0.0469(4) Uani 1 1 d . . .
N2 N 0.19254(17) 1.25586(14) 0.49694(8) 0.0469(4) Uani 1 1 d . . .
N3 N 0.29403(16) 1.23839(14) 0.48850(8) 0.0467(4) Uani 1 1 d . . .
N4 N 0.17313(16) 0.19504(14) 0.27728(8) 0.0460(4) Uani 1 1 d . . .
C1 C 0.3603(2) 2.19829(19) 0.70686(10) 0.0449(5) Uani 1 1 d . . .
C2 C 0.2451(2) 2.11428(19) 0.66040(10) 0.0473(5) Uani 1 1 d . . .
H2 H 0.1783 2.1378 0.6476 0.057 Uiso 1 1 calc R . .
C3 C 0.2269(2) 1.99887(18) 0.63309(10) 0.0461(5) Uani 1 1 d . . .
H3 H 0.1483 1.9451 0.6014 0.055 Uiso 1 1 calc R . .
C4 C 0.3212(2) 1.95869(18) 0.65072(10) 0.0451(5) Uani 1 1 d . . .
C5 C 0.4360(2) 2.04241(19) 0.69640(10) 0.0487(5) Uani 1 1 d . . .
H5 H 0.5027 2.0187 0.709 0.058 Uiso 1 1 calc R . .
C6 C 0.4553(2) 2.15727(18) 0.72352(10) 0.0483(5) Uani 1 1 d . . .
H6 H 0.5348 2.211 0.7544 0.058 Uiso 1 1 calc R . .
C7 C 0.30062(19) 1.8381(2) 0.62346(10) 0.0461(5) Uani 1 1 d . . .
C8 C 0.28396(18) 1.7364(2) 0.60099(10) 0.0456(5) Uani 1 1 d . . .
C9 C 0.2641(2) 1.61555(19) 0.57526(10) 0.0456(5) Uani 1 1 d . . .
C10 C 0.1357(2) 1.52121(19) 0.55470(10) 0.0475(5) Uani 1 1 d . . .
H10 H 0.0612 1.5377 0.5588 0.057 Uiso 1 1 calc R . .
C11 C 0.1157(2) 1.40505(18) 0.52862(10) 0.0469(5) Uani 1 1 d . . .
H11 H 0.0278 1.3426 0.514 0.056 Uiso 1 1 calc R . .
C12 C 0.2231(2) 1.37836(19) 0.52348(10) 0.0426(5) Uani 1 1 d . . .
C13 C 0.3516(2) 1.47107(19) 0.54565(10) 0.0465(5) Uani 1 1 d . . .
H13 H 0.4255 1.4534 0.5434 0.056 Uiso 1 1 calc R . .
C14 C 0.3721(2) 1.58770(18) 0.57067(9) 0.0455(5) Uani 1 1 d . . .
H14 H 0.4601 1.6501 0.585 0.055 Uiso 1 1 calc R . .
C21 C 0.4917(2) 2.39157(17) 0.79181(10) 0.0502(5) Uani 1 1 d . . .
H21A H 0.5055 2.4766 0.7952 0.06 Uiso 1 1 calc R . .
H21B H 0.574 2.3896 0.7752 0.06 Uiso 1 1 calc R . .
C22 C 0.4709(2) 2.35369(18) 0.87098(10) 0.0532(6) Uani 1 1 d . . .
H22A H 0.411 2.3834 0.8956 0.064 Uiso 1 1 calc R . .
H22B H 0.4263 2.2638 0.8658 0.064 Uiso 1 1 calc R . .
C23 C 0.5997(2) 2.40225(19) 0.92168(11) 0.0595(6) Uani 1 1 d . . .
H23A H 0.5789 2.3711 0.9708 0.071 Uiso 1 1 calc R . .
H23B H 0.6576 2.3696 0.8977 0.071 Uiso 1 1 calc R . .
C24 C 0.6764(2) 2.53920(18) 0.93722(10) 0.0558(6) Uani 1 1 d . . .
H24A H 0.6184 2.5724 0.9604 0.067 Uiso 1 1 calc R . .
H24B H 0.6997 2.5707 0.8883 0.067 Uiso 1 1 calc R . .
C25 C 0.8033(2) 2.58453(19) 0.98960(11) 0.0590(6) Uani 1 1 d . . .
H25A H 0.7806 2.5498 1.0375 0.071 Uiso 1 1 calc R . .
H25B H 0.8633 2.5547 0.9653 0.071 Uiso 1 1 calc R . .
C26 C 0.8764(2) 2.72154(19) 1.00803(11) 0.0644(6) Uani 1 1 d . . .
H26A H 0.8959 2.7568 0.9607 0.097 Uiso 1 1 calc R . .
H26B H 0.96 2.7453 1.039 0.097 Uiso 1 1 calc R . .
H26C H 0.8208 2.7513 1.0363 0.097 Uiso 1 1 calc R . .
C31 C 0.2779(2) 2.35359(18) 0.72199(10) 0.0503(5) Uani 1 1 d . . .
H31A H 0.2372 2.3227 0.669 0.06 Uiso 1 1 calc R . .
H31B H 0.3205 2.4435 0.7279 0.06 Uiso 1 1 calc R . .
C32 C 0.16753(19) 2.31200(18) 0.77491(10) 0.0498(5) Uani 1 1 d . . .
H32A H 0.2068 2.3431 0.8282 0.06 Uiso 1 1 calc R . .
H32B H 0.1231 2.222 0.769 0.06 Uiso 1 1 calc R . .
C33 C 0.06471(19) 2.35643(18) 0.75871(10) 0.0526(6) Uani 1 1 d . . .
H33A H 0.0255 2.324 0.7055 0.063 Uiso 1 1 calc R . .
H33B H 0.1108 2.4462 0.763 0.063 Uiso 1 1 calc R . .
C34 C -0.0480(2) 2.32091(18) 0.81061(11) 0.0542(6) Uani 1 1 d . . .
H34A H -0.0094 2.3568 0.8636 0.065 Uiso 1 1 calc R . .
H34B H -0.107 2.3567 0.7965 0.065 Uiso 1 1 calc R . .
C35 C -0.1317(2) 2.18458(18) 0.80766(11) 0.0557(6) Uani 1 1 d . . .
H35A H -0.1672 2.1479 0.7544 0.067 Uiso 1 1 calc R . .
H35B H -0.0737 2.1491 0.8241 0.067 Uiso 1 1 calc R . .
C36 C -0.2474(2) 2.15073(19) 0.85702(11) 0.0608(6) Uani 1 1 d . . .
H36A H -0.2131 2.1845 0.9102 0.091 Uiso 1 1 calc R . .
H36B H -0.297 2.062 0.8523 0.091 Uiso 1 1 calc R . .
H36C H -0.3066 2.1839 0.8404 0.091 Uiso 1 1 calc R . .
C41 C 0.1832(2) 0.30891(19) 0.29965(10) 0.0437(5) Uani 1 1 d . . .
C42 C 0.0718(2) 0.33264(18) 0.29247(10) 0.0487(5) Uani 1 1 d . . .
H42 H -0.0117 0.2688 0.2709 0.058 Uiso 1 1 calc R . .
C43 C 0.0819(2) 0.44587(19) 0.31601(10) 0.0491(5) Uani 1 1 d . . .
H43 H 0.0051 0.4585 0.3098 0.059 Uiso 1 1 calc R . .
C44 C 0.2020(2) 0.54384(19) 0.34896(10) 0.0456(5) Uani 1 1 d . . .
C45 C 0.3125(2) 0.52120(18) 0.35603(9) 0.0446(5) Uani 1 1 d . . .
H45 H 0.3954 0.5852 0.3782 0.053 Uiso 1 1 calc R . .
C46 C 0.3043(2) 0.40834(19) 0.33159(10) 0.0457(5) Uani 1 1 d . . .
H46 H 0.3822 0.397 0.3363 0.055 Uiso 1 1 calc R . .
C47 C 0.21109(19) 0.6614(2) 0.37352(10) 0.0459(5) Uani 1 1 d . . .
C48 C 0.21740(18) 0.7597(2) 0.39369(10) 0.0451(5) Uani 1 1 d . . .
C49 C 0.2322(2) 0.88006(18) 0.41694(10) 0.0452(5) Uani 1 1 d . . .
C50 C 0.1223(2) 0.90536(18) 0.41633(10) 0.0477(5) Uani 1 1 d . . .
H50 H 0.0357 0.8417 0.4002 0.057 Uiso 1 1 calc R . .
C51 C 0.1392(2) 1.02168(19) 0.43890(10) 0.0476(5) Uani 1 1 d . . .
H51 H 0.0642 1.0378 0.4378 0.057 Uiso 1 1 calc R . .
C52 C 0.2659(2) 1.11633(19) 0.46337(10) 0.0427(5) Uani 1 1 d . . .
C53 C 0.3744(2) 1.09158(18) 0.46376(10) 0.0471(5) Uani 1 1 d . . .
H53 H 0.4609 1.1554 0.4801 0.057 Uiso 1 1 calc R . .
C54 C 0.3586(2) 0.97579(19) 0.44083(10) 0.0469(5) Uani 1 1 d . . .
H54 H 0.4343 0.9606 0.4412 0.056 Uiso 1 1 calc R . .
C61 C 0.0460(2) 0.09438(18) 0.24594(10) 0.0475(5) Uani 1 1 d . . .
H61A H -0.0247 0.0984 0.2764 0.057 Uiso 1 1 calc R . .
H61B H 0.049 0.0172 0.2517 0.057 Uiso 1 1 calc R . .
C62 C 0.0071(2) 0.09104(18) 0.16253(10) 0.0507(5) Uani 1 1 d . . .
H62A H 0.0234 0.1738 0.1541 0.061 Uiso 1 1 calc R . .
H62B H 0.0651 0.0677 0.1308 0.061 Uiso 1 1 calc R . .
C63 C -0.13725(19) 0.00328(18) 0.13672(10) 0.0504(5) Uani 1 1 d . . .
H63A H -0.1952 0.0218 0.1713 0.06 Uiso 1 1 calc R . .
H63B H -0.1516 -0.0805 0.1405 0.06 Uiso 1 1 calc R . .
C64 C -0.1782(2) 0.00918(19) 0.05527(10) 0.0532(6) Uani 1 1 d . . .
H64A H -0.1638 0.0932 0.0522 0.064 Uiso 1 1 calc R . .
H64B H -0.1183 -0.0075 0.0213 0.064 Uiso 1 1 calc R . .
C65 C -0.3218(2) -0.07797(19) 0.02525(10) 0.0532(6) Uani 1 1 d . . .
H65A H -0.3349 -0.0705 -0.0288 0.064 Uiso 1 1 calc R . .
H65B H -0.3364 -0.1623 0.0275 0.064 Uiso 1 1 calc R . .
C66 C -0.4259(2) -0.05640(19) 0.06844(11) 0.0593(6) Uani 1 1 d . . .
H66A H -0.4166 -0.0672 0.1216 0.089 Uiso 1 1 calc R . .
H66B H -0.5152 -0.1147 0.0453 0.089 Uiso 1 1 calc R . .
H66C H -0.4131 0.0266 0.0662 0.089 Uiso 1 1 calc R . .
C71 C 0.29237(19) 0.17639(17) 0.27330(10) 0.0468(5) Uani 1 1 d . . .
H71A H 0.2649 0.088 0.2684 0.056 Uiso 1 1 calc R . .
H71B H 0.349 0.2149 0.3218 0.056 Uiso 1 1 calc R . .
C72 C 0.37571(19) 0.22629(18) 0.20855(10) 0.0484(5) Uani 1 1 d . . .
H72A H 0.3897 0.3106 0.2072 0.058 Uiso 1 1 calc R . .
H72B H 0.3266 0.1767 0.1598 0.058 Uiso 1 1 calc R . .
C73 C 0.51051(19) 0.22558(18) 0.21666(10) 0.0513(6) Uani 1 1 d . . .
H73A H 0.5557 0.2706 0.2672 0.062 Uiso 1 1 calc R . .
H73B H 0.4949 0.1404 0.2158 0.062 Uiso 1 1 calc R . .
C74 C 0.60390(19) 0.27955(18) 0.15713(10) 0.0508(5) Uani 1 1 d . . .
H74A H 0.6181 0.3641 0.1564 0.061 Uiso 1 1 calc R . .
H74B H 0.5615 0.2325 0.1066 0.061 Uiso 1 1 calc R . .
C75 C 0.73843(19) 0.28029(18) 0.17052(11) 0.0539(6) Uani 1 1 d . . .
H75A H 0.7812 0.3282 0.2208 0.065 Uiso 1 1 calc R . .
H75B H 0.724 0.1959 0.172 0.065 Uiso 1 1 calc R . .
C76 C 0.8326(2) 0.33278(19) 0.11046(11) 0.0641(6) Uani 1 1 d . . .
H76A H 0.7924 0.2843 0.0607 0.096 Uiso 1 1 calc R . .
H76B H 0.917 0.3309 0.1228 0.096 Uiso 1 1 calc R . .
H76C H 0.849 0.417 0.1092 0.096 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
N1 0.0527(12) 0.0453(11) 0.0451(9) 0.0037(8) 0.0004(8) 0.0251(10)
N2 0.0507(12) 0.0507(12) 0.0458(9) 0.0068(8) 0.0041(8) 0.0286(10)
N3 0.0513(12) 0.0491(12) 0.0461(9) 0.0078(8) 0.0044(8) 0.0281(10)
N4 0.0448(12) 0.0440(11) 0.0517(10) 0.0045(8) 0.0007(8) 0.0230(10)
C1 0.0503(15) 0.0485(14) 0.0397(11) 0.0088(10) 0.0072(10) 0.0248(12)
C2 0.0479(15) 0.0569(15) 0.0441(11) 0.0098(11) 0.0036(10) 0.0294(12)
C3 0.0499(14) 0.0472(14) 0.0427(11) 0.0055(10) 0.0022(9) 0.0237(11)
C4 0.0512(15) 0.0463(14) 0.0407(11) 0.0064(10) 0.0050(10) 0.0245(12)
C5 0.0523(15) 0.0532(14) 0.0470(12) 0.0054(11) 0.0005(11) 0.0302(13)
C6 0.0484(14) 0.0500(14) 0.0460(11) 0.0016(10) -0.0019(10) 0.0235(12)
C7 0.0473(15) 0.0513(15) 0.0419(12) 0.0075(11) 0.0019(9) 0.0241(12)
C8 0.0465(14) 0.0482(15) 0.0439(12) 0.0046(11) 0.0001(9) 0.0238(12)
C9 0.0537(16) 0.0503(15) 0.0389(11) 0.0068(10) 0.0013(10) 0.0289(14)
C10 0.0459(16) 0.0528(15) 0.0481(12) 0.0052(10) 0.0002(10) 0.0267(13)
C11 0.0461(15) 0.0465(14) 0.0483(12) 0.0051(10) -0.0010(9) 0.0218(12)
C12 0.0456(15) 0.0425(14) 0.0431(11) 0.0071(10) 0.0034(10) 0.0227(13)
C13 0.0482(16) 0.0548(15) 0.0437(11) 0.0089(10) 0.0056(10) 0.0293(13)
C14 0.0461(14) 0.0485(14) 0.0438(11) 0.0054(10) 0.0004(9) 0.0235(12)
C21 0.0555(15) 0.0476(13) 0.0464(12) 0.0033(10) 0.0038(11) 0.0233(12)
C22 0.0585(15) 0.0535(14) 0.0451(12) 0.0069(10) 0.0024(10) 0.0232(12)
C23 0.0732(17) 0.0588(16) 0.0507(12) 0.0082(11) 0.0042(12) 0.0335(13)
C24 0.0659(16) 0.0563(15) 0.0494(12) 0.0074(10) 0.0030(11) 0.0315(13)
C25 0.0602(15) 0.0612(16) 0.0559(12) 0.0082(11) -0.0019(11) 0.0281(13)
C26 0.0647(16) 0.0670(17) 0.0574(13) 0.0146(11) 0.0017(11) 0.0249(13)
C31 0.0605(15) 0.0474(13) 0.0474(11) 0.0058(10) 0.0029(11) 0.0286(12)
C32 0.0571(15) 0.0515(13) 0.0469(11) 0.0063(10) 0.0036(10) 0.0301(12)
C33 0.0624(15) 0.0534(14) 0.0487(12) 0.0056(10) 0.0022(11) 0.0327(12)
C34 0.0619(15) 0.0555(15) 0.0544(12) 0.0046(10) -0.0004(11) 0.0358(13)
C35 0.0648(16) 0.0557(15) 0.0514(12) 0.0040(10) 0.0009(11) 0.0325(13)
C36 0.0576(16) 0.0656(16) 0.0623(13) 0.0094(11) 0.0056(12) 0.0304(13)
C41 0.0485(15) 0.0479(14) 0.0404(11) 0.0084(10) 0.0038(10) 0.0263(13)
C42 0.0495(15) 0.0474(14) 0.0477(12) 0.0002(10) 0.0000(10) 0.0225(12)
C43 0.0463(15) 0.0549(15) 0.0493(12) 0.0036(11) 0.0008(10) 0.0269(13)
C44 0.0517(16) 0.0521(14) 0.0391(11) 0.0071(10) 0.0045(10) 0.0288(13)
C45 0.0483(14) 0.0460(14) 0.0407(11) 0.0052(9) 0.0002(9) 0.0229(11)
C46 0.0464(15) 0.0527(14) 0.0430(11) 0.0081(10) 0.0022(10) 0.0265(13)
C47 0.0477(15) 0.0499(15) 0.0441(12) 0.0056(11) 0.0027(9) 0.0260(12)
C48 0.0427(14) 0.0485(15) 0.0458(12) 0.0051(11) 0.0017(9) 0.0225(12)
C49 0.0513(16) 0.0501(15) 0.0411(11) 0.0083(10) 0.0031(10) 0.0285(14)
C50 0.0481(14) 0.0476(14) 0.0498(12) 0.0053(10) 0.0000(10) 0.0243(12)
C51 0.0488(16) 0.0533(15) 0.0481(12) 0.0083(10) 0.0031(10) 0.0295(13)
C52 0.0469(15) 0.0453(14) 0.0399(11) 0.0068(10) 0.0032(10) 0.0244(13)
C53 0.0480(15) 0.0469(14) 0.0491(12) 0.0066(10) 0.0021(10) 0.0240(12)
C54 0.0470(16) 0.0516(15) 0.0468(11) 0.0072(10) 0.0018(10) 0.0264(13)
C61 0.0516(15) 0.0451(13) 0.0487(12) 0.0064(10) 0.0048(10) 0.0244(12)
C62 0.0511(15) 0.0534(14) 0.0496(12) 0.0064(10) 0.0027(10) 0.0256(12)
C63 0.0511(15) 0.0515(13) 0.0497(12) 0.0067(10) 0.0025(10) 0.0244(12)
C64 0.0558(16) 0.0576(14) 0.0480(12) 0.0097(10) 0.0053(10) 0.0266(13)
C65 0.0537(16) 0.0559(14) 0.0473(12) 0.0078(10) -0.0027(11) 0.0227(12)
C66 0.0567(15) 0.0639(15) 0.0574(13) 0.0108(11) -0.0003(11) 0.0271(13)
C71 0.0526(14) 0.0473(13) 0.0469(12) 0.0049(10) 0.0002(10) 0.0288(11)
C72 0.0536(15) 0.0487(13) 0.0473(12) 0.0046(10) 0.0001(10) 0.0278(11)
C73 0.0528(15) 0.0536(14) 0.0517(12) 0.0067(10) 0.0002(11) 0.0282(12)
C74 0.0514(15) 0.0523(14) 0.0512(12) 0.0063(10) 0.0023(11) 0.0262(12)
C75 0.0497(15) 0.0509(14) 0.0594(13) 0.0039(10) 0.0023(11) 0.0224(11)
C76 0.0607(15) 0.0659(15) 0.0703(14) 0.0112(12) 0.0101(12) 0.0321(13)

#----------------------------------------------------------------------------#
# 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
N1 C1 1.383(2) . ?
N1 C31 1.459(2) . ?
N1 C21 1.468(2) . ?
N2 N3 1.263(2) . ?
N2 C12 1.417(2) . ?
N3 C52 1.414(2) . ?
N4 C41 1.374(2) . ?
N4 C61 1.456(2) . ?
N4 C71 1.461(2) . ?
C1 C2 1.409(3) . ?
C1 C6 1.410(3) . ?
C2 C3 1.378(2) . ?
C3 C4 1.399(3) . ?
C4 C5 1.398(3) . ?
C4 C7 1.429(3) . ?
C5 C6 1.366(2) . ?
C7 C8 1.206(3) . ?
C8 C9 1.429(3) . ?
C9 C10 1.399(3) . ?
C9 C14 1.405(3) . ?
C10 C11 1.375(2) . ?
C11 C12 1.390(3) . ?
C12 C13 1.397(3) . ?
C13 C14 1.375(2) . ?
C21 C22 1.529(2) . ?
C22 C23 1.516(3) . ?
C23 C24 1.510(3) . ?
C24 C25 1.520(3) . ?
C25 C26 1.511(3) . ?
C31 C32 1.519(2) . ?
C32 C33 1.520(2) . ?
C33 C34 1.524(2) . ?
C34 C35 1.520(3) . ?
C35 C36 1.519(3) . ?
C41 C46 1.413(3) . ?
C41 C42 1.415(3) . ?
C42 C43 1.370(2) . ?
C43 C44 1.405(3) . ?
C44 C45 1.397(3) . ?
C44 C47 1.430(3) . ?
C45 C46 1.377(2) . ?
C47 C48 1.199(3) . ?
C48 C49 1.434(3) . ?
C49 C54 1.399(3) . ?
C49 C50 1.404(3) . ?
C50 C51 1.377(2) . ?
C51 C52 1.399(3) . ?
C52 C53 1.386(3) . ?
C53 C54 1.375(2) . ?
C61 C62 1.526(2) . ?
C62 C63 1.517(3) . ?
C63 C64 1.528(2) . ?
C64 C65 1.525(3) . ?
C65 C66 1.522(3) . ?
C71 C72 1.518(2) . ?
C72 C73 1.523(3) . ?
C73 C74 1.510(3) . ?
C74 C75 1.521(3) . ?
C75 C76 1.518(3) . ?

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
C1 N1 C31 121.09(16) . . ?
C1 N1 C21 119.74(15) . . ?
C31 N1 C21 117.10(15) . . ?
N3 N2 C12 113.74(18) . . ?
N2 N3 C52 114.69(17) . . ?
C41 N4 C61 120.56(15) . . ?
C41 N4 C71 120.69(16) . . ?
C61 N4 C71 118.08(15) . . ?
N1 C1 C2 122.42(18) . . ?
N1 C1 C6 121.43(19) . . ?
C2 C1 C6 116.14(18) . . ?
C3 C2 C1 121.58(18) . . ?
C2 C3 C4 121.78(19) . . ?
C5 C4 C3 116.61(18) . . ?
C5 C4 C7 121.86(18) . . ?
C3 C4 C7 121.53(19) . . ?
C6 C5 C4 122.10(18) . . ?
C5 C6 C1 121.79(19) . . ?
C8 C7 C4 179.4(2) . . ?
C7 C8 C9 179.33(18) . . ?
C10 C9 C14 118.17(18) . . ?
C10 C9 C8 120.58(18) . . ?
C14 C9 C8 121.25(19) . . ?
C11 C10 C9 121.05(18) . . ?
C10 C11 C12 120.5(2) . . ?
C11 C12 C13 119.07(19) . . ?
C11 C12 N2 116.4(2) . . ?
C13 C12 N2 124.48(18) . . ?
C14 C13 C12 120.57(18) . . ?
C13 C14 C9 120.64(19) . . ?
N1 C21 C22 114.54(16) . . ?
C23 C22 C21 113.12(16) . . ?
C24 C23 C22 114.90(17) . . ?
C23 C24 C25 113.41(17) . . ?
C26 C25 C24 113.28(17) . . ?
N1 C31 C32 115.57(15) . . ?
C31 C32 C33 111.89(16) . . ?
C32 C33 C34 115.21(16) . . ?
C35 C34 C33 114.47(15) . . ?
C36 C35 C34 113.79(16) . . ?
N4 C41 C46 122.24(17) . . ?
N4 C41 C42 121.52(19) . . ?
C46 C41 C42 116.24(18) . . ?
C43 C42 C41 121.30(19) . . ?
C42 C43 C44 122.19(18) . . ?
C45 C44 C43 116.84(18) . . ?
C45 C44 C47 121.51(19) . . ?
C43 C44 C47 121.65(18) . . ?
C46 C45 C44 121.59(19) . . ?
C45 C46 C41 121.83(18) . . ?
C48 C47 C44 179.3(2) . . ?
C47 C48 C49 176.9(2) . . ?
C54 C49 C50 118.39(18) . . ?
C54 C49 C48 119.99(17) . . ?
C50 C49 C48 121.62(19) . . ?
C51 C50 C49 120.52(19) . . ?
C50 C51 C52 120.53(18) . . ?
C53 C52 C51 119.01(19) . . ?
C53 C52 N3 115.85(19) . . ?
C51 C52 N3 125.14(17) . . ?
C54 C53 C52 120.8(2) . . ?
C53 C54 C49 120.72(18) . . ?
N4 C61 C62 115.20(15) . . ?
C63 C62 C61 113.60(16) . . ?
C62 C63 C64 113.05(16) . . ?
C65 C64 C63 115.83(16) . . ?
C66 C65 C64 114.31(16) . . ?
N4 C71 C72 115.16(15) . . ?
C71 C72 C73 112.13(15) . . ?
C74 C73 C72 116.23(16) . . ?
C73 C74 C75 113.35(16) . . ?
C76 C75 C74 113.86(17) . . ?