# Supplementary Material (ESI) for Journal of Materials Chemistry
# This journal is © The Royal Society of Chemistry 2005
data_global

_journal_coden_Cambridge         1145

_publ_requested_journal          'Journal of Materials Chemistry'

loop_
_publ_author_name
'Bhanuprakash Kotamarthi'
'V. Jayathirtha Rao'
'K. Ravikumar'
'Sanyasi Sitha'
'K. Srinivas'

_publ_contact_author_name        'Bhanuprakash Kotamarthi'
_publ_contact_author_address     
;
Inorganic & Physical Chemistry Division
Indian Institute of Chemical Technology
Tarnaka
Hyderabad
Andhra Pradesh
500007
INDIA
;

_publ_contact_author_email       BHANU2505@YAHOO.CO.IN

_publ_section_title              
;
NLO Activity in Some Nonconjugated 3D Triazine
derivatives: Noncentrosymmetric Crystal through Conformational
Flexibility
;

data_pu30
_database_code_depnum_ccdc_archive 'CCDC 282826'

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
2,4,6-Tris(benzyloxy)-1,3,5-triazine
;
_chemical_name_common            ?
_chemical_melting_point          369
_chemical_formula_moiety         'C24 H21 N3 O3'
_chemical_formula_sum            'C24 H21 N3 O3'
_chemical_formula_weight         399.44

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 0.0000 '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 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   'P ca21'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y, z'
'-x+1/2, y, z+1/2'

_cell_length_a                   23.4804(13)
_cell_length_b                   11.7367(7)
_cell_length_c                   7.3650(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     2029.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    273(2)
_cell_measurement_reflns_used    5872
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      25.35

_exptl_crystal_description       needle
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.307
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             840
_exptl_absorpt_coefficient_mu    0.088
_exptl_absorpt_correction_type   none

_exptl_special_details           
;
All H atoms were positioned using SHELXL97 HFIX instructions
(Sheldrick, 1997) and treated as riding atoms with C-H distances
in the range 0.93-0.98\%A and N-H distance 0.86\%A. The absolute
structure could not be refined because of the absence of significant
anomalous effects; Friedel pairs were mereged before the final cycles of
the refinement.
;

_diffrn_ambient_temperature      273(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_device       'Bruker SMART APEX CCD area-detector'
_diffrn_measurement_method       '\w scan'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            11286
_diffrn_reflns_av_R_equivalents  0.0306
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_theta_min         1.73
_diffrn_reflns_theta_max         28.02
_reflns_number_total             2591
_reflns_number_gt                2382
_reflns_threshold_expression     I>2\s(I)

_computing_data_collection       'SMART (Bruker, 2001a)'
_computing_cell_refinement       'SAINT (Bruker, 2001b)'
_computing_data_reduction        SAINT
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    'Ortep-3 (Farrugia, 1997)'
_computing_publication_material  SHELXL97

_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^)+(0.0584P)^2^+0.3163P] 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         2591
_refine_ls_number_parameters     271
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0483
_refine_ls_wR_factor_ref         0.1177
_refine_ls_wR_factor_gt          0.1150
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_restrained_S_all      1.139
_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 0.33855(7) 0.86554(13) 0.1806(3) 0.0432(4) Uani 1 1 d . . .
O2 O 0.25924(7) 1.19660(13) 0.3645(3) 0.0430(5) Uani 1 1 d . . .
N1 N 0.30191(9) 1.03095(16) 0.2732(3) 0.0376(5) Uani 1 1 d . . .
O3 O 0.14810(7) 0.90898(14) 0.1571(3) 0.0424(4) Uani 1 1 d . . .
N2 N 0.20141(9) 1.05883(17) 0.2632(3) 0.0382(5) Uani 1 1 d . . .
N3 N 0.24156(8) 0.88224(15) 0.1681(3) 0.0380(5) Uani 1 1 d . . .
C3 C 0.19853(10) 0.9543(2) 0.1987(4) 0.0343(5) Uani 1 1 d . . .
C4 C 0.25509(11) 1.09132(18) 0.2981(4) 0.0350(5) Uani 1 1 d . . .
C1 C 0.29164(10) 0.92684(19) 0.2071(4) 0.0350(5) Uani 1 1 d . . .
C6 C 0.31352(10) 1.3590(2) 0.4626(4) 0.0370(5) Uani 1 1 d . . .
C21 C 0.04940(11) 0.8173(2) 0.0078(4) 0.0419(6) Uani 1 1 d . . .
H21 H 0.0844 0.7891 -0.0309 0.050 Uiso 1 1 calc R . .
C20 C 0.04739(10) 0.9153(2) 0.1109(4) 0.0361(5) Uani 1 1 d . . .
C14 C 0.39118(12) 0.5819(2) 0.1332(4) 0.0456(6) Uani 1 1 d . . .
H14 H 0.3608 0.5451 0.1889 0.055 Uiso 1 1 calc R . .
C25 C -0.00518(10) 0.9566(2) 0.1659(5) 0.0430(6) Uani 1 1 d . . .
H25 H -0.0072 1.0228 0.2351 0.052 Uiso 1 1 calc R . .
C19 C 0.09942(10) 0.9830(2) 0.1590(5) 0.0461(7) Uani 1 1 d . . .
H19A H 0.1047 1.0442 0.0721 0.055 Uiso 1 1 calc R . .
H19B H 0.0949 1.0164 0.2787 0.055 Uiso 1 1 calc R . .
C13 C 0.38599(11) 0.69478(19) 0.0826(4) 0.0359(5) Uani 1 1 d . . .
C5 C 0.31603(11) 1.2399(2) 0.3913(5) 0.0482(7) Uani 1 1 d . . .
H5A H 0.3366 1.2388 0.2770 0.058 Uiso 1 1 calc R . .
H5B H 0.3363 1.1917 0.4767 0.058 Uiso 1 1 calc R . .
C23 C -0.05215(12) 0.8028(3) 0.0162(5) 0.0539(8) Uani 1 1 d . . .
H23 H -0.0855 0.7653 -0.0165 0.065 Uiso 1 1 calc R . .
C15 C 0.44147(14) 0.5234(2) 0.1016(5) 0.0547(8) Uani 1 1 d . . .
H15 H 0.4448 0.4476 0.1369 0.066 Uiso 1 1 calc R . .
C7 C 0.27108(11) 1.4344(2) 0.4113(4) 0.0422(6) Uani 1 1 d . . .
H7 H 0.2414 1.4098 0.3373 0.051 Uiso 1 1 calc R . .
C12 C 0.32972(11) 0.7529(2) 0.1052(5) 0.0430(6) Uani 1 1 d . . .
H12A H 0.3108 0.7589 -0.0116 0.052 Uiso 1 1 calc R . .
H12B H 0.3056 0.7086 0.1855 0.052 Uiso 1 1 calc R . .
C24 C -0.05460(11) 0.9002(3) 0.1187(5) 0.0512(7) Uani 1 1 d . . .
H24 H -0.0897 0.9284 0.1566 0.061 Uiso 1 1 calc R . .
C22 C 0.00006(12) 0.7607(2) -0.0384(4) 0.0497(7) Uani 1 1 d . . .
H22 H 0.0019 0.6940 -0.1064 0.060 Uiso 1 1 calc R . .
C16 C 0.48611(13) 0.5764(3) 0.0189(5) 0.0581(8) Uani 1 1 d . . .
H16 H 0.5196 0.5367 -0.0040 0.070 Uiso 1 1 calc R . .
C11 C 0.35644(12) 1.3974(3) 0.5748(5) 0.0524(7) Uani 1 1 d . . .
H11 H 0.3847 1.3473 0.6131 0.063 Uiso 1 1 calc R . .
C10 C 0.35779(14) 1.5107(3) 0.6312(5) 0.0611(9) Uani 1 1 d . . .
H10 H 0.3872 1.5363 0.7052 0.073 Uiso 1 1 calc R . .
C17 C 0.48133(14) 0.6887(3) -0.0304(5) 0.0623(9) Uani 1 1 d . . .
H17 H 0.5119 0.7254 -0.0854 0.075 Uiso 1 1 calc R . .
C9 C 0.31589(15) 1.5842(3) 0.5778(5) 0.0583(9) Uani 1 1 d . . .
H9 H 0.3167 1.6600 0.6147 0.070 Uiso 1 1 calc R . .
C8 C 0.27284(13) 1.5456(2) 0.4701(4) 0.0510(7) Uani 1 1 d . . .
H8 H 0.2440 1.5955 0.4356 0.061 Uiso 1 1 calc R . .
C18 C 0.43156(13) 0.7476(2) 0.0008(4) 0.0496(7) Uani 1 1 d . . .
H18 H 0.4287 0.8236 -0.0336 0.060 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 0.0306(8) 0.0323(8) 0.0667(12) -0.0100(9) -0.0049(9) 0.0035(7)
O2 0.0325(10) 0.0308(8) 0.0658(13) -0.0096(9) -0.0003(9) 0.0002(7)
N1 0.0296(10) 0.0319(10) 0.0513(13) -0.0036(10) -0.0007(9) 0.0004(8)
O3 0.0272(8) 0.0363(9) 0.0638(12) -0.0076(9) -0.0010(8) -0.0009(7)
N2 0.0302(10) 0.0333(10) 0.0510(13) -0.0040(10) 0.0011(9) 0.0006(8)
N3 0.0312(10) 0.0308(9) 0.0518(13) -0.0037(10) -0.0034(10) -0.0006(8)
C3 0.0302(11) 0.0334(11) 0.0392(12) 0.0011(10) 0.0015(10) -0.0030(9)
C4 0.0345(12) 0.0294(10) 0.0410(13) 0.0000(10) 0.0002(10) 0.0002(10)
C1 0.0348(12) 0.0305(11) 0.0396(13) -0.0019(10) -0.0011(10) 0.0020(9)
C6 0.0341(12) 0.0295(12) 0.0473(14) -0.0014(11) 0.0050(11) -0.0025(10)
C21 0.0364(13) 0.0413(14) 0.0480(14) -0.0005(12) 0.0065(11) 0.0018(11)
C20 0.0318(12) 0.0353(11) 0.0412(13) 0.0035(10) 0.0014(10) 0.0003(10)
C14 0.0470(15) 0.0355(12) 0.0544(16) 0.0000(12) 0.0071(13) 0.0027(11)
C25 0.0367(13) 0.0398(13) 0.0526(15) -0.0012(12) 0.0048(12) 0.0047(11)
C19 0.0300(12) 0.0369(12) 0.0714(19) -0.0066(14) 0.0015(13) 0.0023(10)
C13 0.0371(13) 0.0326(11) 0.0381(12) -0.0053(10) -0.0033(11) 0.0024(10)
C5 0.0321(13) 0.0325(13) 0.080(2) -0.0079(14) -0.0005(14) 0.0008(10)
C23 0.0387(15) 0.0578(18) 0.0651(19) 0.0101(15) -0.0100(14) -0.0165(13)
C15 0.0632(19) 0.0385(13) 0.0623(18) 0.0007(14) -0.0011(16) 0.0160(13)
C7 0.0438(14) 0.0381(13) 0.0448(15) -0.0047(11) -0.0019(12) 0.0031(11)
C12 0.0371(13) 0.0293(11) 0.0626(16) -0.0055(12) -0.0038(12) 0.0012(10)
C24 0.0290(13) 0.0582(16) 0.0664(19) 0.0077(16) 0.0052(13) 0.0050(12)
C22 0.0556(17) 0.0415(15) 0.0520(16) -0.0061(13) -0.0011(14) -0.0093(13)
C16 0.0438(16) 0.068(2) 0.0626(19) -0.0107(17) 0.0020(15) 0.0226(14)
C11 0.0399(15) 0.0551(16) 0.0621(18) -0.0070(15) -0.0049(13) 0.0000(13)
C10 0.0576(18) 0.0644(19) 0.061(2) -0.0236(17) 0.0021(15) -0.0223(16)
C17 0.0487(17) 0.071(2) 0.067(2) 0.0044(18) 0.0178(16) 0.0024(15)
C9 0.073(2) 0.0377(14) 0.0639(19) -0.0183(14) 0.0221(17) -0.0079(14)
C8 0.0628(18) 0.0395(14) 0.0505(17) -0.0014(13) 0.0094(15) 0.0101(13)
C18 0.0516(16) 0.0400(14) 0.0573(18) 0.0090(13) 0.0048(14) 0.0029(13)

_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 C1 1.330(3) . ?
O1 C12 1.449(3) . ?
O2 C4 1.333(3) . ?
O2 C5 1.440(3) . ?
N1 C4 1.321(3) . ?
N1 C1 1.337(3) . ?
O3 C3 1.334(3) . ?
O3 C19 1.436(3) . ?
N2 C3 1.317(3) . ?
N2 C4 1.342(3) . ?
N3 C1 1.319(3) . ?
N3 C3 1.337(3) . ?
C6 C11 1.379(4) . ?
C6 C7 1.385(3) . ?
C6 C5 1.494(3) . ?
C21 C22 1.378(4) . ?
C21 C20 1.379(4) . ?
C21 H21 0.9300 . ?
C20 C25 1.387(3) . ?
C20 C19 1.500(3) . ?
C14 C13 1.381(3) . ?
C14 C15 1.386(4) . ?
C14 H14 0.9300 . ?
C25 C24 1.380(4) . ?
C25 H25 0.9300 . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
C13 C18 1.376(4) . ?
C13 C12 1.496(3) . ?
C5 H5A 0.9700 . ?
C5 H5B 0.9700 . ?
C23 C24 1.372(4) . ?
C23 C22 1.382(4) . ?
C23 H23 0.9300 . ?
C15 C16 1.363(5) . ?
C15 H15 0.9300 . ?
C7 C8 1.376(4) . ?
C7 H7 0.9300 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C24 H24 0.9300 . ?
C22 H22 0.9300 . ?
C16 C17 1.372(5) . ?
C16 H16 0.9300 . ?
C11 C10 1.394(4) . ?
C11 H11 0.9300 . ?
C10 C9 1.367(5) . ?
C10 H10 0.9300 . ?
C17 C18 1.377(4) . ?
C17 H17 0.9300 . ?
C9 C8 1.362(5) . ?
C9 H9 0.9300 . ?
C8 H8 0.9300 . ?
C18 H18 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
C1 O1 C12 115.55(18) . . ?
C4 O2 C5 116.43(19) . . ?
C4 N1 C1 113.0(2) . . ?
C3 O3 C19 117.57(18) . . ?
C3 N2 C4 112.5(2) . . ?
C1 N3 C3 112.70(19) . . ?
N2 C3 O3 120.0(2) . . ?
N2 C3 N3 127.7(2) . . ?
O3 C3 N3 112.3(2) . . ?
N1 C4 O2 119.2(2) . . ?
N1 C4 N2 127.1(2) . . ?
O2 C4 N2 113.7(2) . . ?
N3 C1 O1 119.4(2) . . ?
N3 C1 N1 127.1(2) . . ?
O1 C1 N1 113.5(2) . . ?
C11 C6 C7 118.7(2) . . ?
C11 C6 C5 119.2(2) . . ?
C7 C6 C5 122.0(2) . . ?
C22 C21 C20 120.6(2) . . ?
C22 C21 H21 119.7 . . ?
C20 C21 H21 119.7 . . ?
C21 C20 C25 118.9(2) . . ?
C21 C20 C19 123.0(2) . . ?
C25 C20 C19 118.1(2) . . ?
C13 C14 C15 120.3(3) . . ?
C13 C14 H14 119.8 . . ?
C15 C14 H14 119.8 . . ?
C24 C25 C20 120.5(3) . . ?
C24 C25 H25 119.8 . . ?
C20 C25 H25 119.8 . . ?
O3 C19 C20 108.96(19) . . ?
O3 C19 H19A 109.9 . . ?
C20 C19 H19A 109.9 . . ?
O3 C19 H19B 109.9 . . ?
C20 C19 H19B 109.9 . . ?
H19A C19 H19B 108.3 . . ?
C18 C13 C14 118.8(2) . . ?
C18 C13 C12 122.0(2) . . ?
C14 C13 C12 119.0(2) . . ?
O2 C5 C6 110.0(2) . . ?
O2 C5 H5A 109.7 . . ?
C6 C5 H5A 109.7 . . ?
O2 C5 H5B 109.7 . . ?
C6 C5 H5B 109.7 . . ?
H5A C5 H5B 108.2 . . ?
C24 C23 C22 119.7(3) . . ?
C24 C23 H23 120.1 . . ?
C22 C23 H23 120.1 . . ?
C16 C15 C14 120.2(3) . . ?
C16 C15 H15 119.9 . . ?
C14 C15 H15 119.9 . . ?
C8 C7 C6 119.9(3) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
O1 C12 C13 109.41(19) . . ?
O1 C12 H12A 109.8 . . ?
C13 C12 H12A 109.8 . . ?
O1 C12 H12B 109.8 . . ?
C13 C12 H12B 109.8 . . ?
H12A C12 H12B 108.2 . . ?
C23 C24 C25 120.2(3) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C21 C22 C23 120.1(3) . . ?
C21 C22 H22 119.9 . . ?
C23 C22 H22 119.9 . . ?
C15 C16 C17 119.6(3) . . ?
C15 C16 H16 120.2 . . ?
C17 C16 H16 120.2 . . ?
C6 C11 C10 120.5(3) . . ?
C6 C11 H11 119.8 . . ?
C10 C11 H11 119.8 . . ?
C9 C10 C11 120.0(3) . . ?
C9 C10 H10 120.0 . . ?
C11 C10 H10 120.0 . . ?
C16 C17 C18 120.5(3) . . ?
C16 C17 H17 119.8 . . ?
C18 C17 H17 119.8 . . ?
C8 C9 C10 119.5(3) . . ?
C8 C9 H9 120.3 . . ?
C10 C9 H9 120.3 . . ?
C9 C8 C7 121.4(3) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C13 C18 C17 120.5(3) . . ?
C13 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?

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
C4 N2 C3 O3 179.9(2) . . . . ?
C4 N2 C3 N3 0.4(4) . . . . ?
C19 O3 C3 N2 9.2(4) . . . . ?
C19 O3 C3 N3 -171.2(2) . . . . ?
C1 N3 C3 N2 -1.1(4) . . . . ?
C1 N3 C3 O3 179.3(2) . . . . ?
C1 N1 C4 O2 179.6(2) . . . . ?
C1 N1 C4 N2 -0.5(4) . . . . ?
C5 O2 C4 N1 4.6(3) . . . . ?
C5 O2 C4 N2 -175.2(2) . . . . ?
C3 N2 C4 N1 0.5(4) . . . . ?
C3 N2 C4 O2 -179.6(2) . . . . ?
C3 N3 C1 O1 -178.9(2) . . . . ?
C3 N3 C1 N1 1.1(4) . . . . ?
C12 O1 C1 N3 1.3(4) . . . . ?
C12 O1 C1 N1 -178.7(2) . . . . ?
C4 N1 C1 N3 -0.3(4) . . . . ?
C4 N1 C1 O1 179.7(2) . . . . ?
C22 C21 C20 C25 -0.6(4) . . . . ?
C22 C21 C20 C19 -177.5(3) . . . . ?
C21 C20 C25 C24 0.3(4) . . . . ?
C19 C20 C25 C24 177.3(3) . . . . ?
C3 O3 C19 C20 -179.3(2) . . . . ?
C21 C20 C19 O3 -25.8(4) . . . . ?
C25 C20 C19 O3 157.4(3) . . . . ?
C15 C14 C13 C18 -0.1(4) . . . . ?
C15 C14 C13 C12 175.2(3) . . . . ?
C4 O2 C5 C6 178.9(2) . . . . ?
C11 C6 C5 O2 149.5(3) . . . . ?
C7 C6 C5 O2 -34.2(4) . . . . ?
C13 C14 C15 C16 -0.5(5) . . . . ?
C11 C6 C7 C8 1.0(4) . . . . ?
C5 C6 C7 C8 -175.3(3) . . . . ?
C1 O1 C12 C13 179.8(2) . . . . ?
C18 C13 C12 O1 -48.4(4) . . . . ?
C14 C13 C12 O1 136.4(3) . . . . ?
C22 C23 C24 C25 0.6(5) . . . . ?
C20 C25 C24 C23 -0.2(5) . . . . ?
C20 C21 C22 C23 1.0(5) . . . . ?
C24 C23 C22 C21 -1.0(5) . . . . ?
C14 C15 C16 C17 1.0(5) . . . . ?
C7 C6 C11 C10 -1.7(4) . . . . ?
C5 C6 C11 C10 174.7(3) . . . . ?
C6 C11 C10 C9 1.1(5) . . . . ?
C15 C16 C17 C18 -0.9(6) . . . . ?
C11 C10 C9 C8 0.3(5) . . . . ?
C10 C9 C8 C7 -1.0(5) . . . . ?
C6 C7 C8 C9 0.4(4) . . . . ?
C14 C13 C18 C17 0.2(5) . . . . ?
C12 C13 C18 C17 -174.9(3) . . . . ?
C16 C17 C18 C13 0.3(5) . . . . ?

_diffrn_measured_fraction_theta_max 0.980
_diffrn_reflns_theta_full        28.02
_diffrn_measured_fraction_theta_full 0.980
_refine_diff_density_max         0.189
_refine_diff_density_min         -0.217
_refine_diff_density_rms         0.036