#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/23/7052355.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_7052355
loop_
_publ_author_name
'Edwin C. Constable'
'H.-J. Güntherodt'
'Catherine E. Housecroft'
'Leo Merz'
'Markus Neuburger'
'Silvia Schaffner'
'Yaqiu Tao'
_publ_section_title
;
 An evaluation of the relationship between two- and three-dimensional
 packing in self-organised monolayers and bulk crystals of amphiphilic
 2,2′:6′,2″-terpyridines
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1470
_journal_paper_doi               10.1039/b608136c
_journal_volume                  30
_journal_year                    2006
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C33 H47 N3 O1 '
_chemical_formula_sum            'C33 H47 N3 O'
_chemical_formula_weight         501.76
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             04-09-29
_audit_creation_method           CRYSTALS_ver_12.20
_cell_angle_alpha                90
_cell_angle_beta                 95.9507(7)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   51.0346(8)
_cell_length_b                   5.47280(10)
_cell_length_c                   20.8564(3)
_cell_measurement_reflns_used    7599
_cell_measurement_temperature    173
_cell_measurement_theta_max      28
_cell_measurement_theta_min      3
_cell_volume                     5793.85(16)
_computing_cell_refinement
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_data_collection
;
COLLECT (Nonius BV, 1997)
;
_computing_data_reduction
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_computing_molecular_graphics
;
CAMERON (Watkin et al 1996)
;
_computing_publication_material
;
CRYSTALS (Watkin et al 2003)
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al 2003)
;
_computing_structure_solution
;
SIR97 (Altomare et al, 1999)
;
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
;
Nonius Kappa CCD
;
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.01
_diffrn_reflns_limit_h_max       66
_diffrn_reflns_limit_h_min       -65
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            13763
_diffrn_reflns_theta_full        27.868
_diffrn_reflns_theta_max         27.868
_diffrn_reflns_theta_min         2.945
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.99
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_exptl_crystal_colour            ' colorless '
_exptl_crystal_density_diffrn    1.150
_exptl_crystal_description       ' plate '
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.18
_refine_diff_density_min         -0.18
_refine_ls_extinction_coef       220(40)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   0.9880
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         3362
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0410
_refine_ls_R_factor_gt           0.0365
_refine_ls_shift/su_max          0.001028
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
p=P(6)*max(Fo²,0) + (1-P(6))Fc²
Method = SHELXL 97 (Sheldrick, 1997)
W = 1. / [Sigma²(F*)+(P(1)p)²+P(2)p+P(4)+P(5)Sin(theta) ]
P(i) are:
0.228E-01 0.300E-01 0.00 0.00 0.00 0.333
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0473
_refine_ls_wR_factor_gt          0.0459
_refine_ls_wR_factor_ref         0.0459
_reflns_limit_h_max              66
_reflns_limit_h_min              -66
_reflns_limit_k_max              7
_reflns_limit_k_min              0
_reflns_limit_l_max              27
_reflns_limit_l_min              0
_reflns_number_gt                3362
_reflns_number_total             6889
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            b608136c.txt
_cod_data_source_block           yTao_c18OTPY_173k
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C 1 2/c 1 '
_cod_original_formula_sum        ' C33 H47 N3 O1 '
_cod_database_code               7052355
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z
-x+1/2,-y+1/2,-z
-x,y,-z+1/2
x,-y,z+1/2
-x+1/2,y+1/2,-z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
O1 O 0.91160(2) 0.3883(2) 0.09545(5) 0.0330 1.0000 Uani . . . . . .
N1 N 0.92031(3) 0.5261(3) 0.33919(6) 0.0349 1.0000 Uani . . . . . .
N2 N 0.95129(3) 0.8777(2) 0.22231(6) 0.0269 1.0000 Uani . . . . . .
N3 N 0.97763(3) 1.0543(3) 0.07536(6) 0.0328 1.0000 Uani . . . . . .
C1 C 0.91863(3) 0.5247(3) 0.40284(8) 0.0378 1.0000 Uani . . . . . .
C2 C 0.92972(3) 0.6986(3) 0.44479(8) 0.0343 1.0000 Uani . . . . . .
C3 C 0.94310(3) 0.8908(3) 0.42002(8) 0.0335 1.0000 Uani . . . . . .
C4 C 0.94508(3) 0.8972(3) 0.35434(7) 0.0304 1.0000 Uani . . . . . .
C5 C 0.93365(3) 0.7127(3) 0.31562(7) 0.0268 1.0000 Uani . . . . . .
C6 C 0.93542(3) 0.7091(3) 0.24453(7) 0.0262 1.0000 Uani . . . . . .
C7 C 0.92124(3) 0.5386(3) 0.20498(7) 0.0280 1.0000 Uani . . . . . .
C8 C 0.92398(3) 0.5432(3) 0.13974(7) 0.0266 1.0000 Uani . . . . . .
C9 C 0.94053(3) 0.7154(3) 0.11589(7) 0.0275 1.0000 Uani . . . . . .
C10 C 0.95367(3) 0.8789(3) 0.15852(7) 0.0253 1.0000 Uani . . . . . .
C11 C 0.97175(3) 1.0683(3) 0.13666(7) 0.0257 1.0000 Uani . . . . . .
C12 C 0.98178(3) 1.2498(3) 0.17903(8) 0.0306 1.0000 Uani . . . . . .
C13 C 0.99891(3) 1.4219(3) 0.15793(8) 0.0332 1.0000 Uani . . . . . .
C14 C 1.00530(3) 1.4080(3) 0.09566(8) 0.0342 1.0000 Uani . . . . . .
C15 C 0.99416(3) 1.2246(3) 0.05642(8) 0.0367 1.0000 Uani . . . . . .
C16 C 0.89337(3) 0.2114(3) 0.11694(8) 0.0295 1.0000 Uani . . . . . .
C17 C 0.88344(3) 0.0630(3) 0.05814(8) 0.0298 1.0000 Uani . . . . . .
C18 C 0.86223(3) -0.1200(3) 0.07193(8) 0.0309 1.0000 Uani . . . . . .
C19 C 0.85280(3) -0.2720(3) 0.01277(8) 0.0320 1.0000 Uani . . . . . .
C20 C 0.83031(3) -0.4465(3) 0.02320(8) 0.0320 1.0000 Uani . . . . . .
C21 C 0.82098(3) -0.5957(3) -0.03652(8) 0.0320 1.0000 Uani . . . . . .
C22 C 0.79841(3) -0.7693(3) -0.02640(8) 0.0323 1.0000 Uani . . . . . .
C23 C 0.78910(3) -0.9206(3) -0.08570(8) 0.0322 1.0000 Uani . . . . . .
C24 C 0.76634(3) -1.0922(3) -0.07548(8) 0.0318 1.0000 Uani . . . . . .
C25 C 0.75725(3) -1.2456(3) -0.13465(8) 0.0328 1.0000 Uani . . . . . .
C26 C 0.73438(3) -1.4165(3) -0.12492(8) 0.0326 1.0000 Uani . . . . . .
C27 C 0.72539(3) -1.5704(3) -0.18391(8) 0.0324 1.0000 Uani . . . . . .
C28 C 0.70251(3) -1.7397(3) -0.17402(8) 0.0337 1.0000 Uani . . . . . .
C29 C 0.69326(3) -1.8946(3) -0.23285(8) 0.0335 1.0000 Uani . . . . . .
C30 C 0.67032(3) -2.0628(3) -0.22271(8) 0.0344 1.0000 Uani . . . . . .
C31 C 0.66109(3) -2.2179(3) -0.28136(8) 0.0353 1.0000 Uani . . . . . .
C32 C 0.63879(3) -2.3922(3) -0.27093(9) 0.0381 1.0000 Uani . . . . . .
C33 C 0.62972(4) -2.5431(4) -0.33040(9) 0.0477 1.0000 Uani . . . . . .
H11 H 0.90874(3) 0.3877(3) 0.42101(8) 0.0429 1.0000 Uiso R . . . . .
H21 H 0.92820(3) 0.6873(3) 0.49212(8) 0.0413 1.0000 Uiso R . . . . .
H31 H 0.95118(3) 1.0220(3) 0.44902(8) 0.0395 1.0000 Uiso R . . . . .
H41 H 0.95468(3) 1.0331(3) 0.33486(7) 0.0367 1.0000 Uiso R . . . . .
H71 H 0.90945(3) 0.4165(3) 0.22318(7) 0.0342 1.0000 Uiso R . . . . .
H91 H 0.94283(3) 0.7212(3) 0.06888(7) 0.0312 1.0000 Uiso R . . . . .
H121 H 0.97664(3) 1.2552(3) 0.22399(8) 0.0350 1.0000 Uiso R . . . . .
H131 H 1.00644(3) 1.5534(3) 0.18764(8) 0.0393 1.0000 Uiso R . . . . .
H141 H 1.01777(3) 1.5280(3) 0.07919(8) 0.0407 1.0000 Uiso R . . . . .
H151 H 0.99863(3) 1.2172(3) 0.01090(8) 0.0424 1.0000 Uiso R . . . . .
H161 H 0.90250(3) 0.1031(3) 0.15084(8) 0.0354 1.0000 Uiso R . . . . .
H162 H 0.87832(3) 0.2962(3) 0.13463(8) 0.0354 1.0000 Uiso R . . . . .
H171 H 0.89860(3) -0.0286(3) 0.04300(8) 0.0365 1.0000 Uiso R . . . . .
H172 H 0.87597(3) 0.1768(3) 0.02343(8) 0.0365 1.0000 Uiso R . . . . .
H181 H 0.86954(3) -0.2317(3) 0.10728(8) 0.0373 1.0000 Uiso R . . . . .
H182 H 0.84686(3) -0.0285(3) 0.08603(8) 0.0373 1.0000 Uiso R . . . . .
H191 H 0.86801(3) -0.3706(3) 0.00051(8) 0.0377 1.0000 Uiso R . . . . .
H192 H 0.84668(3) -0.1584(3) -0.02327(8) 0.0377 1.0000 Uiso R . . . . .
H201 H 0.83643(3) -0.5614(3) 0.05892(8) 0.0392 1.0000 Uiso R . . . . .
H202 H 0.81511(3) -0.3485(3) 0.03576(8) 0.0392 1.0000 Uiso R . . . . .
H211 H 0.83613(3) -0.6951(3) -0.04880(8) 0.0392 1.0000 Uiso R . . . . .
H212 H 0.81504(3) -0.4807(3) -0.07236(8) 0.0392 1.0000 Uiso R . . . . .
H221 H 0.80434(3) -0.8835(3) 0.00964(8) 0.0386 1.0000 Uiso R . . . . .
H222 H 0.78325(3) -0.6697(3) -0.01434(8) 0.0386 1.0000 Uiso R . . . . .
H231 H 0.80427(3) -1.0202(3) -0.09775(8) 0.0384 1.0000 Uiso R . . . . .
H232 H 0.78318(3) -0.8063(3) -0.12173(8) 0.0384 1.0000 Uiso R . . . . .
H241 H 0.77221(3) -1.2055(3) -0.03919(8) 0.0375 1.0000 Uiso R . . . . .
H242 H 0.75111(3) -0.9925(3) -0.06382(8) 0.0375 1.0000 Uiso R . . . . .
H251 H 0.77248(3) -1.3455(3) -0.14623(8) 0.0393 1.0000 Uiso R . . . . .
H252 H 0.75143(3) -1.1322(3) -0.17096(8) 0.0393 1.0000 Uiso R . . . . .
H261 H 0.74021(3) -1.5298(3) -0.08860(8) 0.0388 1.0000 Uiso R . . . . .
H262 H 0.71917(3) -1.3165(3) -0.11329(8) 0.0388 1.0000 Uiso R . . . . .
H271 H 0.74052(3) -1.6720(3) -0.19523(8) 0.0386 1.0000 Uiso R . . . . .
H272 H 0.71975(3) -1.4572(3) -0.22039(8) 0.0386 1.0000 Uiso R . . . . .
H281 H 0.70815(3) -1.8525(3) -0.13745(8) 0.0407 1.0000 Uiso R . . . . .
H282 H 0.68738(3) -1.6378(3) -0.16277(8) 0.0407 1.0000 Uiso R . . . . .
H291 H 0.70837(3) -1.9968(3) -0.24412(8) 0.0395 1.0000 Uiso R . . . . .
H292 H 0.68761(3) -1.7821(3) -0.26947(8) 0.0395 1.0000 Uiso R . . . . .
H301 H 0.67596(3) -2.1747(3) -0.18595(8) 0.0404 1.0000 Uiso R . . . . .
H302 H 0.65520(3) -1.9605(3) -0.21162(8) 0.0404 1.0000 Uiso R . . . . .
H311 H 0.67638(3) -2.3161(3) -0.29329(8) 0.0429 1.0000 Uiso R . . . . .
H312 H 0.65491(3) -2.1060(3) -0.31771(8) 0.0429 1.0000 Uiso R . . . . .
H321 H 0.64504(3) -2.5062(3) -0.23510(9) 0.0455 1.0000 Uiso R . . . . .
H322 H 0.62358(3) -2.2944(3) -0.25832(9) 0.0455 1.0000 Uiso R . . . . .
H331 H 0.61509(4) -2.6543(4) -0.32073(9) 0.0596 1.0000 Uiso R . . . . .
H332 H 0.64477(4) -2.6424(4) -0.34324(9) 0.0596 1.0000 Uiso R . . . . .
H333 H 0.62331(4) -2.4307(4) -0.36647(9) 0.0596 1.0000 Uiso R . . . . .
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
'C ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 International_Tables_Vol_IV_Table_2.2B
'H ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 International_Tables_Vol_IV_Table_2.2B
'N ' 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 International_Tables_Vol_IV_Table_2.2B
'O ' 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 International_Tables_Vol_IV_Table_2.2B
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C8 . O1 . C16 . 118.37(12) yes
C1 . N1 . C5 . 116.91(15) yes
C6 . N2 . C10 . 117.62(13) yes
C11 . N3 . C15 . 116.64(14) yes
N1 . C1 . C2 . 124.23(17) yes
N1 . C1 . H11 . 117.825 no
C2 . C1 . H11 . 117.947 no
C1 . C2 . C3 . 118.40(16) yes
C1 . C2 . H21 . 121.103 no
C3 . C2 . H21 . 120.500 no
C2 . C3 . C4 . 118.59(16) yes
C2 . C3 . H31 . 120.587 no
C4 . C3 . H31 . 120.823 no
C3 . C4 . C5 . 119.30(16) yes
C3 . C4 . H41 . 120.658 no
C5 . C4 . H41 . 120.040 no
C4 . C5 . N1 . 122.57(15) yes
C4 . C5 . C6 . 121.57(15) yes
N1 . C5 . C6 . 115.86(14) yes
C5 . C6 . N2 . 115.73(14) yes
C5 . C6 . C7 . 120.92(14) yes
N2 . C6 . C7 . 123.34(14) yes
C6 . C7 . C8 . 118.05(14) yes
C6 . C7 . H71 . 121.154 no
C8 . C7 . H71 . 120.799 no
C7 . C8 . O1 . 124.75(14) yes
C7 . C8 . C9 . 119.41(14) yes
O1 . C8 . C9 . 115.84(13) yes
C8 . C9 . C10 . 118.66(14) yes
C8 . C9 . H91 . 120.600 no
C10 . C9 . H91 . 120.736 no
C9 . C10 . N2 . 122.91(14) yes
C9 . C10 . C11 . 121.80(14) yes
N2 . C10 . C11 . 115.29(14) yes
C10 . C11 . N3 . 117.20(14) yes
C10 . C11 . C12 . 120.06(14) yes
N3 . C11 . C12 . 122.74(15) yes
C11 . C12 . C13 . 119.05(15) yes
C11 . C12 . H121 . 120.123 no
C13 . C12 . H121 . 120.827 no
C12 . C13 . C14 . 118.78(16) yes
C12 . C13 . H131 . 120.414 no
C14 . C13 . H131 . 120.805 no
C13 . C14 . C15 . 118.53(16) yes
C13 . C14 . H141 . 120.689 no
C15 . C14 . H141 . 120.784 no
C14 . C15 . N3 . 124.25(16) yes
C14 . C15 . H151 . 118.175 no
N3 . C15 . H151 . 117.575 no
O1 . C16 . C17 . 106.27(12) yes
O1 . C16 . H161 . 110.391 no
C17 . C16 . H161 . 110.318 no
O1 . C16 . H162 . 110.324 no
C17 . C16 . H162 . 110.033 no
H161 . C16 . H162 . 109.467 no
C16 . C17 . C18 . 112.60(13) yes
C16 . C17 . H171 . 108.654 no
C18 . C17 . H171 . 108.555 no
C16 . C17 . H172 . 108.835 no
C18 . C17 . H172 . 108.699 no
H171 . C17 . H172 . 109.466 no
C17 . C18 . C19 . 112.13(13) yes
C17 . C18 . H181 . 108.842 no
C19 . C18 . H181 . 108.985 no
C17 . C18 . H182 . 108.737 no
C19 . C18 . H182 . 108.654 no
H181 . C18 . H182 . 109.467 no
C18 . C19 . C20 . 113.89(13) yes
C18 . C19 . H191 . 108.250 no
C20 . C19 . H191 . 108.327 no
C18 . C19 . H192 . 108.479 no
C20 . C19 . H192 . 108.369 no
H191 . C19 . H192 . 109.467 no
C19 . C20 . C21 . 113.24(13) yes
C19 . C20 . H201 . 108.553 no
C21 . C20 . H201 . 108.580 no
C19 . C20 . H202 . 108.497 no
C21 . C20 . H202 . 108.455 no
H201 . C20 . H202 . 109.467 no
C20 . C21 . C22 . 113.41(13) yes
C20 . C21 . H211 . 108.449 no
C22 . C21 . H211 . 108.187 no
C20 . C21 . H212 . 108.555 no
C22 . C21 . H212 . 108.725 no
H211 . C21 . H212 . 109.467 no
C21 . C22 . C23 . 113.77(13) yes
C21 . C22 . H221 . 108.631 no
C23 . C22 . H221 . 108.380 no
C21 . C22 . H222 . 108.103 no
C23 . C22 . H222 . 108.435 no
H221 . C22 . H222 . 109.467 no
C22 . C23 . C24 . 113.54(13) yes
C22 . C23 . H231 . 108.412 no
C24 . C23 . H231 . 108.668 no
C22 . C23 . H232 . 108.357 no
C24 . C23 . H232 . 108.350 no
H231 . C23 . H232 . 109.466 no
C23 . C24 . C25 . 113.47(13) yes
C23 . C24 . H241 . 108.361 no
C25 . C24 . H241 . 108.254 no
C23 . C24 . H242 . 108.690 no
C25 . C24 . H242 . 108.547 no
H241 . C24 . H242 . 109.467 no
C24 . C25 . C26 . 113.76(13) yes
C24 . C25 . H251 . 108.508 no
C26 . C25 . H251 . 108.763 no
C24 . C25 . H252 . 108.212 no
C26 . C25 . H252 . 108.075 no
H251 . C25 . H252 . 109.467 no
C25 . C26 . C27 . 113.73(13) yes
C25 . C26 . H261 . 108.012 no
C27 . C26 . H261 . 108.073 no
C25 . C26 . H262 . 108.698 no
C27 . C26 . H262 . 108.801 no
H261 . C26 . H262 . 109.467 no
C26 . C27 . C28 . 113.51(14) yes
C26 . C27 . H271 . 108.863 no
C28 . C27 . H271 . 108.389 no
C26 . C27 . H272 . 108.120 no
C28 . C27 . H272 . 108.439 no
H271 . C27 . H272 . 109.467 no
C27 . C28 . C29 . 114.05(14) yes
C27 . C28 . H281 . 108.368 no
C29 . C28 . H281 . 108.125 no
C27 . C28 . H282 . 108.321 no
C29 . C28 . H282 . 108.452 no
H281 . C28 . H282 . 109.467 no
C28 . C29 . C30 . 113.77(13) yes
C28 . C29 . H291 . 108.550 no
C30 . C29 . H291 . 108.505 no
C28 . C29 . H292 . 108.222 no
C30 . C29 . H292 . 108.269 no
H291 . C29 . H292 . 109.467 no
C29 . C30 . C31 . 113.84(14) yes
C29 . C30 . H301 . 108.222 no
C31 . C30 . H301 . 108.358 no
C29 . C30 . H302 . 108.466 no
C31 . C30 . H302 . 108.428 no
H301 . C30 . H302 . 109.467 no
C30 . C31 . C32 . 114.17(14) yes
C30 . C31 . H311 . 108.345 no
C32 . C31 . H311 . 108.322 no
C30 . C31 . H312 . 108.325 no
C32 . C31 . H312 . 108.152 no
H311 . C31 . H312 . 109.467 no
C31 . C32 . C33 . 113.17(15) yes
C31 . C32 . H321 . 108.242 no
C33 . C32 . H321 . 108.508 no
C31 . C32 . H322 . 108.382 no
C33 . C32 . H322 . 109.021 no
H321 . C32 . H322 . 109.467 no
C32 . C33 . H331 . 109.654 no
C32 . C33 . H332 . 109.631 no
H331 . C33 . H332 . 109.474 no
C32 . C33 . H333 . 109.115 no
H331 . C33 . H333 . 109.476 no
H332 . C33 . H333 . 109.477 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
O1 . C8 . 1.3601(18) yes
O1 . C16 . 1.4458(18) yes
N1 . C1 . 1.339(2) yes
N1 . C5 . 1.348(2) yes
N2 . C6 . 1.3415(19) yes
N2 . C10 . 1.3484(19) yes
N3 . C11 . 1.3452(19) yes
N3 . C15 . 1.344(2) yes
C1 . C2 . 1.375(2) yes
C1 . H11 . 1.000 no
C2 . C3 . 1.383(2) yes
C2 . H21 . 1.000 no
C3 . C4 . 1.385(2) yes
C3 . H31 . 1.000 no
C4 . C5 . 1.383(2) yes
C4 . H41 . 1.000 no
C5 . C6 . 1.495(2) yes
C6 . C7 . 1.397(2) yes
C7 . C8 . 1.382(2) yes
C7 . H71 . 1.000 no
C8 . C9 . 1.392(2) yes
C9 . C10 . 1.384(2) yes
C9 . H91 . 1.000 no
C10 . C11 . 1.491(2) yes
C11 . C12 . 1.391(2) yes
C12 . C13 . 1.387(2) yes
C12 . H121 . 1.000 no
C13 . C14 . 1.373(2) yes
C13 . H131 . 1.000 no
C14 . C15 . 1.380(2) yes
C14 . H141 . 1.000 no
C15 . H151 . 1.000 no
C16 . C17 . 1.514(2) yes
C16 . H161 . 1.000 no
C16 . H162 . 1.000 no
C17 . C18 . 1.524(2) yes
C17 . H171 . 1.000 no
C17 . H172 . 1.000 no
C18 . C19 . 1.524(2) yes
C18 . H181 . 1.000 no
C18 . H182 . 1.000 no
C19 . C20 . 1.526(2) yes
C19 . H191 . 1.000 no
C19 . H192 . 1.000 no
C20 . C21 . 1.524(2) yes
C20 . H201 . 1.000 no
C20 . H202 . 1.000 no
C21 . C22 . 1.524(2) yes
C21 . H211 . 1.000 no
C21 . H212 . 1.000 no
C22 . C23 . 1.523(2) yes
C22 . H221 . 1.000 no
C22 . H222 . 1.000 no
C23 . C24 . 1.526(2) yes
C23 . H231 . 1.000 no
C23 . H232 . 1.000 no
C24 . C25 . 1.525(2) yes
C24 . H241 . 1.000 no
C24 . H242 . 1.000 no
C25 . C26 . 1.525(2) yes
C25 . H251 . 1.000 no
C25 . H252 . 1.000 no
C26 . C27 . 1.522(2) yes
C26 . H261 . 1.000 no
C26 . H262 . 1.000 no
C27 . C28 . 1.521(2) yes
C27 . H271 . 1.000 no
C27 . H272 . 1.000 no
C28 . C29 . 1.525(2) yes
C28 . H281 . 1.000 no
C28 . H282 . 1.000 no
C29 . C30 . 1.521(2) yes
C29 . H291 . 1.000 no
C29 . H292 . 1.000 no
C30 . C31 . 1.523(2) yes
C30 . H301 . 1.000 no
C30 . H302 . 1.000 no
C31 . C32 . 1.517(2) yes
C31 . H311 . 1.000 no
C31 . H312 . 1.000 no
C32 . C33 . 1.522(2) yes
C32 . H321 . 1.000 no
C32 . H322 . 1.000 no
C33 . H331 . 1.000 no
C33 . H332 . 1.000 no
C33 . H333 . 1.000 no
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 9180803
