#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/70/7017013.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_7017013
loop_
_publ_author_name
'Tong, Lok H.'
'Pengo, Paolo'
'Clegg, William'
'Lowe, John P.'
'Raithby, Paul R.'
'Sanders, Jeremy K. M.'
'Pascu, Sofia I.'
_publ_section_title
;
 Complexes of aryl-substituted porphyrins and naphthalenediimide (NDI):
 investigations by synchrotron X-ray diffraction and NMR spectroscopy.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10833
_journal_page_last               10842
_journal_paper_doi               10.1039/c1dt10880h
_journal_volume                  40
_journal_year                    2011
_chemical_compound_source
;
?
;
_chemical_formula_moiety         ' C60 H66 F10 N4 Zn1 '
_chemical_formula_sum            'C60 H66 F10 N4 Zn'
_chemical_formula_weight         1098.57
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             04-10-14
_audit_creation_method           CRYSTALS_ver_12.20
_cell_angle_alpha                106.0538(10)
_cell_angle_beta                 95.4992(10)
_cell_angle_gamma                105.8473(15)
_cell_formula_units_Z            1
_cell_length_a                   8.1034(2)
_cell_length_b                   13.3167(3)
_cell_length_c                   13.5586(4)
_cell_measurement_reflns_used    8366
_cell_measurement_temperature    180
_cell_measurement_theta_max      25
_cell_measurement_theta_min      5
_cell_volume                     1329.18(6)
_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      180
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type
;
Nonius Kappa CCD
;
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.04
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10193
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.363
_diffrn_reflns_theta_min         4.638
_diffrn_standards_decay_%        0.00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.541
_exptl_absorpt_correction_T_max  0.96
_exptl_absorpt_correction_T_min  0.88
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Denzo/Scalepack (Otwinowski & Minor, 1996)
;
_exptl_crystal_colour            ' red '
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_description       ' plate '
_exptl_crystal_F_000             574
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.61
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   1.2213
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     340
_refine_ls_number_reflns         3977
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0563
_refine_ls_R_factor_gt           0.0445
_refine_ls_shift/su_max          0.014812
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
1.37 0.707 0.981
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0596
_refine_ls_wR_factor_gt          0.0544
_refine_ls_wR_factor_ref         0.0544
_reflns_limit_h_max              9
_reflns_limit_h_min              -9
_reflns_limit_k_max              15
_reflns_limit_k_min              -16
_reflns_limit_l_max              16
_reflns_limit_l_min              0
_reflns_number_gt                3977
_reflns_number_total             4812
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            c1dt10880h.txt
_cod_data_source_block           js0413
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        ' C60 H66 F10 N4 Zn1 '
_cod_database_code               7017013
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
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
Zn1 Zn 0.0000 0.5000 0.5000 0.0218 1.0000 Uani S
N1 N -0.1749(3) 0.49011(16) 0.37565(15) 0.0231 1.0000 Uani .
N2 N -0.1055(3) 0.59409(16) 0.60606(15) 0.0231 1.0000 Uani .
F1 F 0.0844(2) 0.45844(12) 0.07706(12) 0.0348 1.0000 Uani .
F2 F 0.0098(2) 0.34682(14) -0.12862(12) 0.0415 1.0000 Uani .
F3 F -0.2328(2) 0.14464(15) -0.20248(12) 0.0473 1.0000 Uani .
F4 F -0.4048(2) 0.05556(14) -0.06980(14) 0.0485 1.0000 Uani .
F5 F -0.3399(2) 0.16972(13) 0.13544(13) 0.0398 1.0000 Uani .
C1 C 0.2870(3) 0.3063(2) 0.33019(19) 0.0263 1.0000 Uani .
C2 C 0.1707(3) 0.29649(19) 0.24631(19) 0.0247 1.0000 Uani .
C3 C 0.0551(3) 0.36068(19) 0.28687(18) 0.0223 1.0000 Uani .
C4 C -0.0835(3) 0.37677(19) 0.22921(19) 0.0237 1.0000 Uani .
C5 C -0.1904(3) 0.43897(19) 0.26998(18) 0.0230 1.0000 Uani .
C6 C -0.3342(3) 0.4588(2) 0.21196(19) 0.0257 1.0000 Uani .
C7 C -0.4043(3) 0.51946(19) 0.28442(19) 0.0253 1.0000 Uani .
C8 C -0.3047(3) 0.53879(19) 0.38538(18) 0.0240 1.0000 Uani .
C9 C -0.3369(3) 0.5988(2) 0.47836(19) 0.0265 1.0000 Uani .
C10 C -0.2454(3) 0.62624(19) 0.57882(19) 0.0246 1.0000 Uani .
C11 C 0.1754(4) 0.2359(2) 0.1361(2) 0.0338 1.0000 Uani .
C12 C -0.3963(3) 0.4249(2) 0.0963(2) 0.0326 1.0000 Uani .
C13 C -0.1250(3) 0.3185(2) 0.11369(19) 0.0249 1.0000 Uani .
C14 C -0.0411(3) 0.3602(2) 0.04300(19) 0.0259 1.0000 Uani .
C15 C -0.0766(3) 0.3042(2) -0.0630(2) 0.0304 1.0000 Uani .
C16 C -0.1997(4) 0.2015(2) -0.1004(2) 0.0330 1.0000 Uani .
C17 C -0.2861(3) 0.1564(2) -0.0328(2) 0.0327 1.0000 Uani .
C18 C -0.2503(3) 0.2148(2) 0.0721(2) 0.0293 1.0000 Uani .
C19 C -0.5539(3) 0.5640(2) 0.2690(2) 0.0297 1.0000 Uani .
C20 C -0.4962(4) 0.6872(2) 0.2817(2) 0.0360 1.0000 Uani .
C21 C -0.3983(4) 0.7150(3) 0.1986(2) 0.0434 1.0000 Uani .
C22 C -0.3186(4) 0.8371(2) 0.2156(2) 0.0407 1.0000 Uani .
C23 C -0.2309(6) 0.8602(3) 0.1277(3) 0.0604 1.0000 Uani .
C24 C -0.1299(6) 0.9777(3) 0.1463(4) 0.0692 1.0000 Uani .
C25 C 0.4336(3) 0.2575(2) 0.3332(2) 0.0308 1.0000 Uani .
C26 C 0.3847(4) 0.1505(2) 0.3613(2) 0.0401 1.0000 Uani .
C27 C 0.5356(5) 0.1035(3) 0.3694(3) 0.0500 1.0000 Uani .
C28 C 0.6798(5) 0.1708(4) 0.4612(3) 0.0618 1.0000 Uani .
C29 C 0.8279(8) 0.1238(6) 0.4712(4) 0.0992 1.0000 Uani .
C30 C 0.9608(7) 0.1831(7) 0.5672(5) 0.1091 1.0000 Uani .
H91 H -0.4393 0.6263 0.4723 0.0329 1.0000 Uiso .
H111 H 0.0775 0.2392 0.0877 0.0417 1.0000 Uiso .
H112 H 0.2892 0.2701 0.1178 0.0417 1.0000 Uiso .
H113 H 0.1621 0.1571 0.1294 0.0417 1.0000 Uiso .
H121 H -0.3251 0.3812 0.0591 0.0394 1.0000 Uiso .
H122 H -0.3827 0.4921 0.0741 0.0394 1.0000 Uiso .
H123 H -0.5218 0.3792 0.0782 0.0394 1.0000 Uiso .
H191 H -0.6292 0.5511 0.3215 0.0363 1.0000 Uiso .
H192 H -0.6236 0.5228 0.1970 0.0363 1.0000 Uiso .
H201 H -0.6021 0.7117 0.2785 0.0460 1.0000 Uiso .
H202 H -0.4183 0.7279 0.3514 0.0460 1.0000 Uiso .
H211 H -0.4816 0.6819 0.1302 0.0530 1.0000 Uiso .
H212 H -0.3021 0.6812 0.1956 0.0530 1.0000 Uiso .
H221 H -0.4134 0.8721 0.2219 0.0509 1.0000 Uiso .
H222 H -0.2302 0.8700 0.2818 0.0509 1.0000 Uiso .
H231 H -0.3228 0.8354 0.0638 0.0771 1.0000 Uiso .
H232 H -0.1480 0.8162 0.1154 0.0771 1.0000 Uiso .
H241 H -0.0771 0.9847 0.0836 0.0871 1.0000 Uiso .
H242 H -0.2109 1.0233 0.1573 0.0871 1.0000 Uiso .
H243 H -0.0361 1.0042 0.2089 0.0871 1.0000 Uiso .
H251 H 0.5353 0.3122 0.3864 0.0390 1.0000 Uiso .
H252 H 0.4674 0.2416 0.2628 0.0390 1.0000 Uiso .
H261 H 0.3451 0.1654 0.4299 0.0485 1.0000 Uiso .
H262 H 0.2869 0.0944 0.3059 0.0485 1.0000 Uiso .
H271 H 0.4888 0.0282 0.3755 0.0644 1.0000 Uiso .
H272 H 0.5858 0.0985 0.3043 0.0644 1.0000 Uiso .
H281 H 0.6293 0.1779 0.5263 0.0775 1.0000 Uiso .
H282 H 0.7290 0.2458 0.4543 0.0775 1.0000 Uiso .
H291 H 0.7759 0.0458 0.4702 0.1286 1.0000 Uiso .
H292 H 0.8858 0.1244 0.4098 0.1286 1.0000 Uiso .
H301 H 1.0528 0.1459 0.5674 0.1322 1.0000 Uiso .
H302 H 0.9048 0.1820 0.6297 0.1322 1.0000 Uiso .
H303 H 1.0147 0.2606 0.5692 0.1322 1.0000 Uiso .
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
'F ' 0.0171 0.0103 3.5392 10.2825 2.6412 4.2944 1.5170 0.2615 1.0243 26.1476
0.2776 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
'Zn ' 0.2839 1.4301 14.0743 3.2655 7.0318 0.2333 5.1652 10.3163 2.4100 58.7097
1.3041 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_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 2_566 Zn1 N1 2_566 93.13(8) yes
N2 2_566 Zn1 N1 . 86.87(8) yes
N1 2_566 Zn1 N1 . 179.994 yes
N2 2_566 Zn1 N2 . 179.994 yes
N1 2_566 Zn1 N2 . 86.87(8) yes
N1 . Zn1 N2 . 93.13(8) yes
Zn1 . N1 C5 . 130.32(15) yes
Zn1 . N1 C8 . 123.42(15) yes
C5 . N1 C8 . 106.26(19) yes
C3 2_566 N2 Zn1 . 129.90(15) yes
C3 2_566 N2 C10 . 106.63(19) yes
Zn1 . N2 C10 . 123.44(15) yes
C10 2_566 C1 C2 . 107.3(2) yes
C10 2_566 C1 C25 . 124.1(2) yes
C2 . C1 C25 . 128.6(2) yes
C1 . C2 C3 . 106.4(2) yes
C1 . C2 C11 . 123.5(2) yes
C3 . C2 C11 . 129.9(2) yes
C2 . C3 N2 2_566 108.9(2) yes
C2 . C3 C4 . 127.4(2) yes
N2 2_566 C3 C4 . 123.6(2) yes
C3 . C4 C5 . 126.1(2) yes
C3 . C4 C13 . 116.8(2) yes
C5 . C4 C13 . 117.1(2) yes
C4 . C5 N1 . 123.1(2) yes
C4 . C5 C6 . 127.5(2) yes
N1 . C5 C6 . 109.4(2) yes
C5 . C6 C7 . 106.6(2) yes
C5 . C6 C12 . 129.4(2) yes
C7 . C6 C12 . 124.0(2) yes
C6 . C7 C8 . 107.2(2) yes
C6 . C7 C19 . 129.5(2) yes
C8 . C7 C19 . 123.3(2) yes
C7 . C8 N1 . 110.6(2) yes
C7 . C8 C9 . 123.8(2) yes
N1 . C8 C9 . 125.6(2) yes
C8 . C9 C10 . 128.6(2) yes
C8 . C9 H91 . 115.760 no
C10 . C9 H91 . 115.666 no
C1 2_566 C10 C9 . 123.6(2) yes
C1 2_566 C10 N2 . 110.7(2) yes
C9 . C10 N2 . 125.8(2) yes
C2 . C11 H111 . 109.512 no
C2 . C11 H112 . 109.595 no
H111 . C11 H112 . 109.695 no
C2 . C11 H113 . 109.278 no
H111 . C11 H113 . 109.306 no
H112 . C11 H113 . 109.441 no
C6 . C12 H121 . 109.462 no
C6 . C12 H122 . 109.460 no
H121 . C12 H122 . 109.290 no
C6 . C12 H123 . 109.620 no
H121 . C12 H123 . 109.507 no
H122 . C12 H123 . 109.487 no
C4 . C13 C14 . 123.5(2) yes
C4 . C13 C18 . 120.6(2) yes
C14 . C13 C18 . 116.0(2) yes
F1 . C14 C13 . 119.7(2) yes
F1 . C14 C15 . 117.3(2) yes
C13 . C14 C15 . 123.0(2) yes
C14 . C15 F2 . 121.1(2) yes
C14 . C15 C16 . 119.1(2) yes
F2 . C15 C16 . 119.8(2) yes
F3 . C16 C15 . 120.0(3) yes
F3 . C16 C17 . 120.0(2) yes
C15 . C16 C17 . 120.0(2) yes
F4 . C17 C16 . 119.6(2) yes
F4 . C17 C18 . 120.7(3) yes
C16 . C17 C18 . 119.7(2) yes
C13 . C18 F5 . 119.5(2) yes
C13 . C18 C17 . 122.3(2) yes
F5 . C18 C17 . 118.2(2) yes
C7 . C19 C20 . 113.8(2) yes
C7 . C19 H191 . 108.309 no
C20 . C19 H191 . 108.423 no
C7 . C19 H192 . 108.438 no
C20 . C19 H192 . 108.496 no
H191 . C19 H192 . 109.264 no
C19 . C20 C21 . 113.2(2) yes
C19 . C20 H201 . 108.650 no
C21 . C20 H201 . 108.533 no
C19 . C20 H202 . 108.493 no
C21 . C20 H202 . 108.378 no
H201 . C20 H202 . 109.547 no
C20 . C21 C22 . 115.1(3) yes
C20 . C21 H211 . 107.935 no
C22 . C21 H211 . 108.086 no
C20 . C21 H212 . 108.080 no
C22 . C21 H212 . 108.139 no
H211 . C21 H212 . 109.375 no
C21 . C22 C23 . 112.9(3) yes
C21 . C22 H221 . 108.590 no
C23 . C22 H221 . 108.527 no
C21 . C22 H222 . 108.580 no
C23 . C22 H222 . 108.688 no
H221 . C22 H222 . 109.492 no
C22 . C23 C24 . 115.3(3) yes
C22 . C23 H231 . 108.055 no
C24 . C23 H231 . 108.338 no
C22 . C23 H232 . 107.853 no
C24 . C23 H232 . 107.725 no
H231 . C23 H232 . 109.431 no
C23 . C24 H241 . 109.394 no
C23 . C24 H242 . 109.226 no
H241 . C24 H242 . 108.857 no
C23 . C24 H243 . 110.011 no
H241 . C24 H243 . 109.732 no
H242 . C24 H243 . 109.600 no
C1 . C25 C26 . 113.1(2) yes
C1 . C25 H251 . 108.647 no
C26 . C25 H251 . 108.458 no
C1 . C25 H252 . 108.585 no
C26 . C25 H252 . 108.525 no
H251 . C25 H252 . 109.466 no
C25 . C26 C27 . 113.3(3) yes
C25 . C26 H261 . 108.600 no
C27 . C26 H261 . 108.568 no
C25 . C26 H262 . 108.487 no
C27 . C26 H262 . 108.357 no
H261 . C26 H262 . 109.478 no
C26 . C27 C28 . 114.1(3) yes
C26 . C27 H271 . 108.407 no
C28 . C27 H271 . 108.092 no
C26 . C27 H272 . 108.425 no
C28 . C27 H272 . 108.231 no
H271 . C27 H272 . 109.526 no
C27 . C28 C29 . 114.5(4) yes
C27 . C28 H281 . 108.424 no
C29 . C28 H281 . 108.501 no
C27 . C28 H282 . 108.229 no
C29 . C28 H282 . 107.909 no
H281 . C28 H282 . 109.216 no
C28 . C29 C30 . 114.7(5) yes
C28 . C29 H291 . 107.441 no
C30 . C29 H291 . 108.224 no
C28 . C29 H292 . 108.195 no
C30 . C29 H292 . 108.674 no
H291 . C29 H292 . 109.541 no
C29 . C30 H301 . 109.122 no
C29 . C30 H302 . 109.577 no
H301 . C30 H302 . 109.312 no
C29 . C30 H303 . 109.412 no
H301 . C30 H303 . 109.660 no
H302 . C30 H303 . 109.742 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Zn1 N2 2_566 2.0479(19) yes
Zn1 N1 2_566 2.0461(19) yes
Zn1 N1 . 2.0461(19) yes
Zn1 N2 . 2.0479(19) yes
N1 C5 . 1.383(3) yes
N1 C8 . 1.377(3) yes
N2 C3 2_566 1.380(3) yes
N2 C10 . 1.370(3) yes
F1 C14 . 1.344(3) yes
F2 C15 . 1.336(3) yes
F3 C16 . 1.341(3) yes
F4 C17 . 1.345(3) yes
F5 C18 . 1.338(3) yes
C1 C10 2_566 1.440(3) yes
C1 C2 . 1.358(4) yes
C1 C25 . 1.504(3) yes
C2 C3 . 1.479(3) yes
C2 C11 . 1.499(3) yes
C3 C4 . 1.405(3) yes
C4 C5 . 1.405(3) yes
C4 C13 . 1.501(3) yes
C5 C6 . 1.468(3) yes
C6 C7 . 1.363(3) yes
C6 C12 . 1.500(3) yes
C7 C8 . 1.439(3) yes
C7 C19 . 1.509(3) yes
C8 C9 . 1.384(3) yes
C9 C10 . 1.386(3) yes
C9 H91 . 0.999 no
C11 H111 . 0.999 no
C11 H112 . 0.998 no
C11 H113 . 1.003 no
C12 H121 . 1.001 no
C12 H122 . 1.001 no
C12 H123 . 0.999 no
C13 C14 . 1.380(4) yes
C13 C18 . 1.396(4) yes
C14 C15 . 1.384(4) yes
C15 C16 . 1.378(4) yes
C16 C17 . 1.375(4) yes
C17 C18 . 1.377(4) yes
C19 C20 . 1.534(4) yes
C19 H191 . 1.002 no
C19 H192 . 1.001 no
C20 C21 . 1.509(4) yes
C20 H201 . 0.999 no
C20 H202 . 1.000 no
C21 C22 . 1.517(4) yes
C21 H211 . 1.001 no
C21 H212 . 1.000 no
C22 C23 . 1.505(5) yes
C22 H221 . 1.000 no
C22 H222 . 0.999 no
C23 C24 . 1.492(5) yes
C23 H231 . 0.999 no
C23 H232 . 1.002 no
C24 H241 . 1.003 no
C24 H242 . 1.005 no
C24 H243 . 0.994 no
C25 C26 . 1.533(4) yes
C25 H251 . 1.000 no
C25 H252 . 1.000 no
C26 C27 . 1.526(4) yes
C26 H261 . 0.999 no
C26 H262 . 1.001 no
C27 C28 . 1.500(5) yes
C27 H271 . 1.000 no
C27 H272 . 1.000 no
C28 C29 . 1.510(5) yes
C28 H281 . 1.000 no
C28 H282 . 1.003 no
C29 C30 . 1.475(8) yes
C29 H291 . 1.005 no
C29 H292 . 0.994 no
C30 H301 . 1.002 no
C30 H302 . 1.001 no
C30 H303 . 0.996 no
