#------------------------------------------------------------------------------
#$Date: 2016-03-21 01:21:50 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178377 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/18/4001853.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4001853
loop_
_publ_author_name
'Zhao, Xiaotao'
'Huang, Cancan'
'Gulcur, Murat'
'Batsanov, Andrei S.'
'Baghernejad, Masoud'
'Hong, Wenjing'
'Bryce, Martin R.'
'Wandlowski, Thomas'
_publ_section_title
;
 Oligo(aryleneethynylene)s with Terminal Pyridyl Groups: Synthesis and
 Length Dependence of the Tunneling-to-Hopping Transition of
 Single-Molecule Conductances
;
_journal_issue                   21
_journal_name_full               'Chemistry of Materials'
_journal_page_first              4340
_journal_paper_doi               10.1021/cm4029484
_journal_volume                  25
_journal_year                    2013
_chemical_formula_moiety         'C84 H80 N2 O4,C4 H8 O2'
_chemical_formula_sum            'C88 H88 N2 O6'
_chemical_formula_weight         1269.60
_chemical_melting_point          473.2(6)
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2013-06-17
_audit_creation_method
;
  Olex2 1.2-alpha
  (compiled Apr 23 2013 17:54:37, GUI svn.r4466)
;
_cell_angle_alpha                90
_cell_angle_beta                 112.222(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   19.637(7)
_cell_length_b                   8.175(3)
_cell_length_c                   23.803(8)
_cell_measurement_reflns_used    8321
_cell_measurement_temperature    150
_cell_measurement_theta_max      24.026
_cell_measurement_theta_min      2.660
_cell_volume                     3537(2)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'CrystalClear-SM Expert2.0 (Rigaku, 2009)'
_computing_data_reduction
;
Rigaku CrystalClear (Rigaku Inc., 2008), then transformed to Bruker format 
using APEX2
;
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
SHELXL-2012, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
olex2.solve (L.J. Bourhis, O.V. Dolomanov, R.J. Gildea, J.A.K. Howard,
H. Puschmann, in preparation, 2011)
;
_diffrn_ambient_temperature      150
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 0.0350
_diffrn_detector_type            'Rigaku Saturn 724+ CCD area detector'
_diffrn_measured_fraction_theta_full 0.929
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measurement_device       'CrystalLogic Kappa (3-circle)'
_diffrn_measurement_method       'profile data from thick-slice ω-scans'
_diffrn_radiation_collimation    '0.3 x 1.5 Double Pinhole'
_diffrn_radiation_monochromator  'double crystal Si 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.6889
_diffrn_reflns_av_R_equivalents  0.0487
_diffrn_reflns_av_unetI/netI     0.0400
_diffrn_reflns_Laue_measured_fraction_full 0.929
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25970
_diffrn_reflns_point_group_measured_fraction_full 0.929
_diffrn_reflns_point_group_measured_fraction_max 0.968
_diffrn_reflns_theta_full        24.415
_diffrn_reflns_theta_max         24.053
_diffrn_reflns_theta_min         2.232
_diffrn_source
'undulator, beamline I19, Diamond Light Source, RAL'
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.1084 before and 0.0492 after correction.
The Ratio of minimum to maximum transmission is 0.8484.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.178
_exptl_crystal_description       plate
_exptl_crystal_F_000             1356
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.001
_refine_diff_density_max         0.184
_refine_diff_density_min         -0.165
_refine_diff_density_rms         0.034
_refine_ls_extinction_coef       0.066(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     463
_refine_ls_number_reflns         5950
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0751
_refine_ls_R_factor_gt           0.0519
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0716P)²+0.9445P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1337
_refine_ls_wR_factor_ref         0.1449
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4344
_reflns_number_total             5950
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            cm4029484_si_002.cif
_cod_data_source_block           OAE8
_cod_database_code               4001853
#BEGIN Tags that were not found in dictionaries:
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C40-C39B \\sim C39B-C38B \\sim C38B-C37
 with sigma of 0.02
3. Others
 Fixed Sof: C38A(0.92) H38A(0.92) H38B(0.92) C39A(0.92) H39A(0.92) H39B(0.92)
 C38B(0.08) H38C(0.08) H38D(0.08) C39B(0.08) H39C(0.08) H39D(0.08) O1S(0.35)
 O2S(0.35) C1S(0.33) C2S(0.33) C3S(0.15) C4S(0.15) C5S(0.25) C6S(0.5) C7S(0.29)
4.a Secondary CH2 refined with riding coordinates:
 C31(H31A,H31B), C32(H32A,H32B), C33(H33A,H33B), C34(H34A,H34B), C35(H35A,
 H35B), C37(H37A,H37B), C38A(H38A,H38B), C39A(H39A,H39B), C38B(H38C,H38D),
 C39B(H39C,H39D), C40(H40A,H40B), C41(H41A,H41B)
4.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C5(H5), C6(H6), C10(H10), C11(H11), C13(H13), C14(H14),
 C18(H18), C19(H19), C21(H21), C22(H22), C27(H27), C30(H30)
4.c Idealised Me refined as rotating group:
 C36(H36A,H36B,H36C), C42(H42A,H42B,H42C)
;
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelxl_version_number           2013-2
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.48217(8) 0.68080(17) 0.77548(6) 0.0525(4) Uani 1 1 d . . . . .
O2 O 0.43739(8) 0.19965(19) 0.92008(6) 0.0572(4) Uani 1 1 d . . . . .
N1 N 0.22631(10) 0.3885(2) -0.12870(7) 0.0543(5) Uani 1 1 d . . . . .
C1 C 0.49405(10) 0.4882(3) 0.97359(8) 0.0458(5) Uani 1 1 d . . . . .
C2 C 0.28779(12) 0.4574(3) -0.09016(9) 0.0502(5) Uani 1 1 d . . . . .
H2 H 0.3208 0.5038 -0.1064 0.060 Uiso 1 1 calc R U . . .
C3 C 0.30632(10) 0.4654(2) -0.02861(8) 0.0425(5) Uani 1 1 d . . . . .
H3 H 0.3511 0.5155 -0.0033 0.051 Uiso 1 1 calc R U . . .
C4 C 0.25881(10) 0.3995(2) -0.00379(8) 0.0374(4) Uani 1 1 d . . . . .
C5 C 0.19480(11) 0.3257(2) -0.04339(8) 0.0452(5) Uani 1 1 d . . . . .
H5 H 0.1608 0.2780 -0.0285 0.054 Uiso 1 1 calc R U . . .
C6 C 0.18148(12) 0.3227(3) -0.10433(9) 0.0526(6) Uani 1 1 d . . . . .
H6 H 0.1378 0.2709 -0.1307 0.063 Uiso 1 1 calc R U . . .
C7 C 0.27473(10) 0.4062(2) 0.06009(9) 0.0413(5) Uani 1 1 d . . . . .
C8 C 0.28769(10) 0.4096(2) 0.11360(9) 0.0413(5) Uani 1 1 d . . . . .
C9 C 0.30354(10) 0.4118(2) 0.17725(8) 0.0384(4) Uani 1 1 d . . . . .
C10 C 0.36206(10) 0.5040(2) 0.21657(8) 0.0387(4) Uani 1 1 d . . . . .
H10 H 0.3918 0.5658 0.2008 0.046 Uiso 1 1 calc R U . . .
C11 C 0.37695(10) 0.5061(2) 0.27793(8) 0.0379(4) Uani 1 1 d . . . . .
H11 H 0.4168 0.5696 0.3041 0.045 Uiso 1 1 calc R U . . .
C12 C 0.33410(10) 0.4157(2) 0.30214(8) 0.0370(4) Uani 1 1 d . . . . .
C13 C 0.27624(10) 0.3225(2) 0.26290(8) 0.0420(5) Uani 1 1 d . . . . .
H13 H 0.2470 0.2590 0.2787 0.050 Uiso 1 1 calc R U . . .
C14 C 0.26105(11) 0.3214(2) 0.20156(8) 0.0434(5) Uani 1 1 d . . . . .
H14 H 0.2210 0.2581 0.1754 0.052 Uiso 1 1 calc R U . . .
C15 C 0.35056(10) 0.4150(2) 0.36595(8) 0.0378(4) Uani 1 1 d . . . . .
C16 C 0.36436(10) 0.4100(2) 0.41966(8) 0.0375(4) Uani 1 1 d . . . . .
C17 C 0.37870(9) 0.4016(2) 0.48307(7) 0.0354(4) Uani 1 1 d . . . . .
C18 C 0.42691(9) 0.5116(2) 0.52374(8) 0.0357(4) Uani 1 1 d . . . . .
H18 H 0.4513 0.5917 0.5093 0.043 Uiso 1 1 calc R U . . .
C19 C 0.43932(9) 0.5052(2) 0.58442(8) 0.0368(4) Uani 1 1 d . . . . .
H19 H 0.4726 0.5805 0.6115 0.044 Uiso 1 1 calc R U . . .
C20 C 0.40377(10) 0.3897(2) 0.60709(7) 0.0368(4) Uani 1 1 d . . . . .
C21 C 0.35644(10) 0.2782(2) 0.56652(8) 0.0411(5) Uani 1 1 d . . . . .
H21 H 0.3322 0.1976 0.5810 0.049 Uiso 1 1 calc R U . . .
C22 C 0.34462(10) 0.2842(2) 0.50581(8) 0.0407(5) Uani 1 1 d . . . . .
H22 H 0.3126 0.2067 0.4789 0.049 Uiso 1 1 calc R U . . .
C23 C 0.41599(10) 0.3897(2) 0.67000(8) 0.0405(5) Uani 1 1 d . . . . .
C24 C 0.42826(10) 0.3977(2) 0.72344(8) 0.0423(5) Uani 1 1 d . . . . .
C25 C 0.44513(10) 0.4168(2) 0.78695(8) 0.0409(5) Uani 1 1 d . . . . .
C26 C 0.47491(11) 0.5660(2) 0.81433(8) 0.0437(5) Uani 1 1 d . . . . .
C27 C 0.49258(11) 0.5873(3) 0.87585(8) 0.0455(5) Uani 1 1 d . . . . .
H27 H 0.5141 0.6872 0.8947 0.055 Uiso 1 1 calc R U . . .
C28 C 0.47892(10) 0.4629(3) 0.91063(8) 0.0437(5) Uani 1 1 d . . . . .
C29 C 0.44853(11) 0.3150(3) 0.88298(8) 0.0445(5) Uani 1 1 d . . . . .
C30 C 0.43191(11) 0.2925(3) 0.82172(8) 0.0455(5) Uani 1 1 d . . . . .
H30 H 0.4114 0.1917 0.8031 0.055 Uiso 1 1 calc R U . . .
C31 C 0.50972(14) 0.8384(3) 0.79906(10) 0.0584(6) Uani 1 1 d . . . . .
H31A H 0.5628 0.8313 0.8247 0.070 Uiso 1 1 calc R U . . .
H31B H 0.4833 0.8804 0.8242 0.070 Uiso 1 1 calc R U . . .
C32 C 0.49805(13) 0.9516(3) 0.74616(9) 0.0561(6) Uani 1 1 d . . . . .
H32A H 0.4448 0.9550 0.7209 0.067 Uiso 1 1 calc R U . . .
H32B H 0.5131 1.0633 0.7621 0.067 Uiso 1 1 calc R U . . .
C33 C 0.53901(12) 0.9056(2) 0.70626(9) 0.0496(5) Uani 1 1 d . . . . .
H33A H 0.5208 0.7983 0.6872 0.059 Uiso 1 1 calc R U . . .
H33B H 0.5919 0.8934 0.7318 0.059 Uiso 1 1 calc R U . . .
C34 C 0.53080(12) 1.0294(2) 0.65700(9) 0.0526(5) Uani 1 1 d . . . . .
H34A H 0.5507 1.1353 0.6764 0.063 Uiso 1 1 calc R U . . .
H34B H 0.4777 1.0451 0.6329 0.063 Uiso 1 1 calc R U . . .
C35 C 0.56833(13) 0.9854(3) 0.61407(10) 0.0566(6) Uani 1 1 d . . . . .
H35A H 0.6209 0.9628 0.6381 0.068 Uiso 1 1 calc R U . . .
H35B H 0.5461 0.8836 0.5923 0.068 Uiso 1 1 calc R U . . .
C36 C 0.56301(13) 1.1169(3) 0.56803(10) 0.0622(6) Uani 1 1 d . . . . .
H36A H 0.5882 1.0803 0.5417 0.093 Uiso 1 1 calc R U . . .
H36B H 0.5863 1.2173 0.5891 0.093 Uiso 1 1 calc R U . . .
H36C H 0.5112 1.1384 0.5434 0.093 Uiso 1 1 calc R U . . .
C37 C 0.39451(16) 0.0592(3) 0.89204(11) 0.0705(7) Uani 1 1 d D . . . .
H37A H 0.4161 0.0040 0.8656 0.085 Uiso 1 1 calc R U . A 1
H37B H 0.3436 0.0924 0.8668 0.085 Uiso 1 1 calc R U . A 1
C38A C 0.39419(18) -0.0557(3) 0.94176(12) 0.0686(8) Uani 0.92 1 d . . P B 1
H38A H 0.3675 -0.1569 0.9231 0.082 Uiso 0.92 1 calc R U P B 1
H38B H 0.4455 -0.0862 0.9670 0.082 Uiso 0.92 1 calc R U P B 1
C39A C 0.35846(15) 0.0191(3) 0.98190(11) 0.0544(6) Uani 0.92 1 d . . P B 1
H39A H 0.3071 0.0487 0.9566 0.065 Uiso 0.92 1 calc R U P B 1
H39B H 0.3848 0.1211 1.0000 0.065 Uiso 0.92 1 calc R U P B 1
C38B C 0.3427(17) 0.016(4) 0.9296(12) 0.066(8) Uiso 0.08 1 d D . P B 2
H38C H 0.3163 0.1140 0.9354 0.079 Uiso 0.08 1 calc R U P B 2
H38D H 0.3069 -0.0713 0.9097 0.079 Uiso 0.08 1 calc R U P B 2
C39B C 0.404(2) -0.044(6) 0.9923(13) 0.096(12) Uiso 0.08 1 d D . P B 2
H39C H 0.4316 -0.1396 0.9858 0.115 Uiso 0.08 1 calc R U P B 2
H39D H 0.4398 0.0444 1.0119 0.115 Uiso 0.08 1 calc R U P B 2
C40 C 0.35824(13) -0.0934(3) 1.03256(10) 0.0595(6) Uani 1 1 d D . . . .
H40A H 0.3287 -0.1917 1.0144 0.071 Uiso 1 1 calc R U . B 1
H40B H 0.4093 -0.1297 1.0560 0.071 Uiso 1 1 calc R U . B 1
C41 C 0.32811(12) -0.0158(3) 1.07471(9) 0.0529(5) Uani 1 1 d . . . . .
H41A H 0.2756 0.0107 1.0519 0.064 Uiso 1 1 calc R U . . .
H41B H 0.3545 0.0884 1.0896 0.064 Uiso 1 1 calc R U . . .
C42 C 0.33430(13) -0.1211(3) 1.12863(10) 0.0639(6) Uani 1 1 d . . . . .
H42A H 0.3044 -0.2199 1.1145 0.096 Uiso 1 1 calc R U . . .
H42B H 0.3166 -0.0596 1.1558 0.096 Uiso 1 1 calc R U . . .
H42C H 0.3858 -0.1520 1.1505 0.096 Uiso 1 1 calc R U . . .
O1S O 0.1639(3) 0.3962(9) -0.2600(2) 0.0823(18) Uani 0.35 1 d . . P . .
O2S O 0.1966(4) 0.5100(9) -0.2475(2) 0.0874(18) Uani 0.35 1 d . . P . .
C1S C 0.2541(6) 0.2913(13) -0.2940(5) 0.091(3) Uiso 0.33 1 d . . P . .
C2S C 0.2494(7) 0.417(2) -0.2607(5) 0.089(3) Uiso 0.33 1 d . . P . .
C3S C 0.2631(19) 0.523(6) -0.2473(15) 0.131(10) Uiso 0.15 1 d . . P . .
C4S C 0.2821(15) 0.645(5) -0.2399(13) 0.102(8) Uiso 0.15 1 d . . P . .
C5S C 0.2732(9) 0.720(2) -0.2236(7) 0.089(4) Uiso 0.25 1 d . . P . .
C6S C 0.3091(4) 0.7580(11) -0.2249(3) 0.0849(18) Uiso 0.5 1 d . . P . .
C7S C 0.2777(9) 0.834(2) -0.2370(5) 0.086(3) Uiso 0.29 1 d . . P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0032 0.0015 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0108 0.0057 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C26 O1 C31 118.46(15) .
C29 O2 C37 117.56(16) .
C2 N1 C6 116.40(17) .
C1 C1 C28 178.9(3) 3_667
N1 C2 C3 124.11(19) .
C2 C3 C4 119.12(18) .
C3 C4 C5 117.41(17) .
C3 C4 C7 121.66(17) .
C5 C4 C7 120.93(17) .
C6 C5 C4 119.05(18) .
N1 C6 C5 123.90(19) .
C8 C7 C4 179.1(2) .
C7 C8 C9 179.3(2) .
C10 C9 C8 120.81(17) .
C14 C9 C8 120.64(17) .
C14 C9 C10 118.55(17) .
C11 C10 C9 120.54(17) .
C10 C11 C12 120.77(17) .
C11 C12 C15 120.76(16) .
C13 C12 C11 118.57(16) .
C13 C12 C15 120.65(17) .
C14 C13 C12 120.63(18) .
C13 C14 C9 120.92(17) .
C16 C15 C12 178.28(19) .
C15 C16 C17 178.3(2) .
C18 C17 C16 120.85(16) .
C22 C17 C16 120.82(16) .
C22 C17 C18 118.33(16) .
C19 C18 C17 120.62(17) .
C18 C19 C20 121.08(16) .
C19 C20 C23 119.69(16) .
C21 C20 C19 118.23(16) .
C21 C20 C23 122.07(17) .
C22 C21 C20 120.50(17) .
C21 C22 C17 121.23(17) .
C24 C23 C20 176.5(2) .
C23 C24 C25 176.4(2) .
C26 C25 C24 118.46(17) .
C30 C25 C24 121.80(18) .
C30 C25 C26 119.74(17) .
O1 C26 C25 114.58(16) .
O1 C26 C27 125.66(18) .
C27 C26 C25 119.74(18) .
C26 C27 C28 120.45(19) .
C27 C28 C1 120.29(19) .
C29 C28 C1 120.14(18) .
C29 C28 C27 119.55(17) .
O2 C29 C28 115.92(17) .
O2 C29 C30 124.00(19) .
C30 C29 C28 120.08(18) .
C29 C30 C25 120.41(19) .
O1 C31 C32 108.05(17) .
C33 C32 C31 115.13(19) .
C32 C33 C34 113.38(18) .
C33 C34 C35 115.41(18) .
C36 C35 C34 113.80(19) .
O2 C37 C38A 108.0(2) .
O2 C37 C38B 107.2(12) .
C39A C38A C37 112.6(2) .
C38A C39A C40 113.5(2) .
C39B C38B C37 100(2) .
C40 C39B C38B 104(3) .
C41 C40 C39A 113.51(19) .
C41 C40 C39B 139.3(18) .
C40 C41 C42 113.9(2) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O1 C26 1.363(2) .
O1 C31 1.428(3) .
O2 C29 1.365(2) .
O2 C37 1.431(3) .
N1 C2 1.334(3) .
N1 C6 1.337(3) .
C1 C1 1.204(4) 3_667
C1 C28 1.429(3) .
C2 C3 1.371(3) .
C3 C4 1.388(3) .
C4 C5 1.392(3) .
C4 C7 1.433(3) .
C5 C6 1.373(3) .
C7 C8 1.201(3) .
C8 C9 1.427(3) .
C9 C10 1.397(3) .
C9 C14 1.394(3) .
C10 C11 1.377(3) .
C11 C12 1.397(3) .
C12 C13 1.394(3) .
C12 C15 1.428(3) .
C13 C14 1.375(3) .
C15 C16 1.203(2) .
C16 C17 1.429(3) .
C17 C18 1.396(2) .
C17 C22 1.391(3) .
C18 C19 1.372(2) .
C19 C20 1.399(3) .
C20 C21 1.395(3) .
C20 C23 1.424(3) .
C21 C22 1.375(3) .
C23 C24 1.203(2) .
C24 C25 1.429(3) .
C25 C26 1.402(3) .
C25 C30 1.396(3) .
C26 C27 1.382(3) .
C27 C28 1.400(3) .
C28 C29 1.397(3) .
C29 C30 1.381(3) .
C31 C32 1.508(3) .
C32 C33 1.506(3) .
C33 C34 1.510(3) .
C34 C35 1.512(3) .
C35 C36 1.510(3) .
C37 C38A 1.513(3) .
C37 C38B 1.63(2) .
C38A C39A 1.512(3) .
C39A C40 1.518(3) .
C38B C39B 1.60(3) .
C39B C40 1.60(3) .
C40 C41 1.486(3) .
C41 C42 1.512(3) .
