#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/69/7006927.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_7006927
loop_
_publ_author_name
'Chow, Hoi Shan'
'Constable, Edwin C.'
'Housecroft, Catherine E.'
'Neuburger, Markus'
'Schaffner, Silvia'
_publ_section_title
;
 Ligands and complexes with supramolecular aromatic-aromatic
 interactions: iron(II) and ruthenium(II) complexes of
 2,2':6',2''-terpyridines with pendant naphthalene groups.
;
_journal_issue                   23
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2881
_journal_page_last               2890
_journal_paper_doi               10.1039/b515610f
_journal_year                    2006
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C25 H18 N3 S, H2 O, Cl'
_chemical_formula_sum            'C25 H20 Cl N3 O S'
_chemical_formula_weight         445.97
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             05-10-28
_audit_creation_method           CRYSTALS_ver_12.24
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   41.930(7)
_cell_length_b                   5.1238(11)
_cell_length_c                   9.745(4)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    173
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2093.6(10)
_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 (Betteridge et al 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al 2003)'
_computing_structure_solution    'SIR92 (Altomare et al, 1994)'
_diffrn_ambient_temperature      173
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.111
_diffrn_reflns_limit_h_max       61
_diffrn_reflns_limit_h_min       -61
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            42258
_diffrn_reflns_theta_full        32.014
_diffrn_reflns_theta_max         32.014
_diffrn_reflns_theta_min         3.588
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.306
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Denzo/Scalepack (Otwinowski & Minor, 1996)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.415
_exptl_crystal_description       needle
_exptl_crystal_F_000             928
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.34
_refine_ls_abs_structure_details 'Flack, 3231 Friedel-pairs'
_refine_ls_abs_structure_Flack   -0.02(6)
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.9126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         3947
_refine_ls_number_restraints     665
_refine_ls_R_factor_all          0.1012
_refine_ls_R_factor_gt           0.0465
_refine_ls_shift/su_max          0.007648
_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:
0.250E-01 0.00 0.00 0.00 0.00 0.333
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0621
_refine_ls_wR_factor_gt          0.0449
_refine_ls_wR_factor_ref         0.0449
_reflns_limit_h_max              61
_reflns_limit_h_min              0
_reflns_limit_k_max              7
_reflns_limit_k_min              0
_reflns_limit_l_max              14
_reflns_limit_l_min              -14
_reflns_number_gt                3947
_reflns_number_total             7178
_reflns_threshold_expression     I>2.00u(I)
_oxford_diffrn_Wilson_B_factor   0.00
_oxford_diffrn_Wilson_scale      0.00
_oxford_refine_ls_scale          1.0759(16)
_oxford_structure_analysis_title '10281153 hsc92_173k'
_cod_data_source_file            b515610f.txt
_cod_data_source_block           hsc92_173k
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_cell_volume        2093.7(10)
_cod_original_sg_symbol_H-M      'P c a 21 '
_cod_original_formula_sum        'C25 H20 Cl1 N3 O1 S1'
_cod_database_code               7006927
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x+1/2,y,z+1/2
x+1/2,-y,z
-x,-y,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
Cl1 Cl 0.452550(17) -0.21248(13) 0.32437(10) 0.0329 1.0000 Uani . . . . . .
S1 S 0.371390(19) 0.36473(19) 1.26491(11) 0.0464 1.0000 Uani . . . . . .
O1 O 0.43961(5) 0.2868(4) 0.50139(19) 0.0344 1.0000 Uani D . . . . .
N1 N 0.45411(5) 0.0434(5) 0.7437(2) 0.0228 1.0000 Uani D . . . . .
N2 N 0.41321(4) 0.3958(4) 0.8357(2) 0.0207 1.0000 Uani . . . . . .
N3 N 0.35781(5) 0.9294(4) 0.8169(2) 0.0241 1.0000 Uani . . . . . .
C1 C 0.33037(7) 0.3969(6) 1.2220(3) 0.0381 1.0000 Uani D U . . . .
C6 C 0.21371(8) 0.6218(7) 1.2033(4) 0.0475 1.0000 Uani D U . . . .
C11 C 0.47416(7) -0.1222(6) 0.6827(3) 0.0275 1.0000 Uani . . . . . .
C12 C 0.49018(6) -0.3034(6) 0.7588(3) 0.0283 1.0000 Uani . . . . . .
C13 C 0.48496(6) -0.3115(6) 0.8988(3) 0.0269 1.0000 Uani . . . . . .
C14 C 0.46394(6) -0.1395(6) 0.9594(3) 0.0237 1.0000 Uani . . . . . .
C15 C 0.44826(6) 0.0406(5) 0.8797(3) 0.0206 1.0000 Uani . . . . . .
C16 C 0.42396(6) 0.2291(5) 0.9301(3) 0.0214 1.0000 Uani . . . . . .
C17 C 0.41271(6) 0.2147(6) 1.0641(3) 0.0251 1.0000 Uani . . . . . .
C18 C 0.38854(7) 0.3837(6) 1.0996(3) 0.0284 1.0000 Uani . . . . . .
C19 C 0.37747(6) 0.5620(6) 1.0054(3) 0.0260 1.0000 Uani . . . . . .
C20 C 0.39030(6) 0.5614(5) 0.8744(3) 0.0217 1.0000 Uani . . . . . .
C21 C 0.37796(5) 0.7474(5) 0.7706(3) 0.0209 1.0000 Uani . . . . . .
C22 C 0.38688(7) 0.7294(6) 0.6339(3) 0.0253 1.0000 Uani . . . . . .
C23 C 0.37465(7) 0.9069(6) 0.5421(3) 0.0314 1.0000 Uani . . . . . .
C24 C 0.35371(7) 1.0950(6) 0.5897(3) 0.0315 1.0000 Uani . . . . . .
C25 C 0.34622(6) 1.0983(6) 0.7280(3) 0.0275 1.0000 Uani . . . . . .
C2 C 0.31674(14) 0.2740(12) 1.0981(6) 0.0340 0.5000 Uani D U . . . .
C3 C 0.28488(14) 0.2993(12) 1.0593(6) 0.0347 0.5000 Uani D U . . . .
C4 C 0.26409(17) 0.4422(15) 1.1433(6) 0.0304 0.5000 Uani D U . . . .
C5 C 0.23143(16) 0.4784(13) 1.1082(7) 0.0375 0.5000 Uani D U . . . .
C7 C 0.22330(14) 0.7291(13) 1.3192(7) 0.0427 0.5000 Uani D U . . . .
C8 C 0.25484(12) 0.6974(12) 1.3494(5) 0.0317 0.5000 Uani D U . . . .
C9 C 0.27577(15) 0.5594(14) 1.2635(8) 0.0257 0.5000 Uani D U . . . .
C10 C 0.30855(14) 0.5329(12) 1.2982(7) 0.0265 0.5000 Uani D U . . . .
C52 C 0.31687(16) 0.1934(13) 1.1594(7) 0.0454 0.5000 Uani D U . . . .
C53 C 0.28456(15) 0.2084(13) 1.1401(7) 0.0457 0.5000 Uani D U . . . .
C54 C 0.26674(17) 0.4183(15) 1.1890(7) 0.0329 0.5000 Uani D U . . . .
C55 C 0.23329(16) 0.4210(13) 1.1664(8) 0.0428 0.5000 Uani D U . . . .
C57 C 0.23037(14) 0.8274(14) 1.2807(7) 0.0464 0.5000 Uani D U . . . .
C58 C 0.26323(14) 0.8325(13) 1.3068(6) 0.0404 0.5000 Uani D U . . . .
C59 C 0.28209(17) 0.6247(14) 1.2586(9) 0.0333 0.5000 Uani D U . . . .
C60 C 0.31561(15) 0.6154(13) 1.2794(7) 0.0282 0.5000 Uani D U . . . .
H1 H 0.4385 0.4391 0.4575 0.0400 1.0000 Uiso DR . . . . .
H2 H 0.4413 0.1600 0.4395 0.0400 1.0000 Uiso DR . . . . .
H3 H 0.4440 0.1619 0.6912 0.0266 1.0000 Uiso DR . . . . .
H21 H 0.3306 0.1711 1.0413 0.0394 0.5000 Uiso R . . . . .
H31 H 0.2773 0.2204 0.9760 0.0399 0.5000 Uiso R . . . . .
H51 H 0.2223 0.4085 1.0258 0.0409 0.5000 Uiso R . . . . .
H61 H 0.1916 0.6474 1.1801 0.0572 1.0000 Uiso R . . . . .
H71 H 0.2091 0.8216 1.3788 0.0520 0.5000 Uiso R . . . . .
H81 H 0.2632 0.7729 1.4321 0.0375 0.5000 Uiso R . . . . .
H101 H 0.3158 0.6154 1.3813 0.0329 0.5000 Uiso R . . . . .
H521 H 0.3291 0.0453 1.1295 0.0536 0.5000 Uiso R . . . . .
H531 H 0.2739 0.0706 1.0916 0.0534 0.5000 Uiso R . . . . .
H551 H 0.2239 0.2697 1.1243 0.0514 0.5000 Uiso R . . . . .
H571 H 0.2177 0.9677 1.3168 0.0549 0.5000 Uiso R . . . . .
H581 H 0.2726 0.9754 1.3566 0.0494 0.5000 Uiso R . . . . .
H601 H 0.3270 0.7461 1.3298 0.0333 0.5000 Uiso R . . . . .
H111 H 0.4773 -0.1141 0.5852 0.0330 1.0000 Uiso R . . . . .
H121 H 0.5048 -0.4230 0.7162 0.0349 1.0000 Uiso R . . . . .
H131 H 0.4961 -0.4373 0.9542 0.0320 1.0000 Uiso R . . . . .
H141 H 0.4603 -0.1459 1.0565 0.0290 1.0000 Uiso R . . . . .
H171 H 0.4214 0.0927 1.1290 0.0298 1.0000 Uiso R . . . . .
H191 H 0.3611 0.6847 1.0298 0.0315 1.0000 Uiso R . . . . .
H221 H 0.4013 0.5955 0.6041 0.0300 1.0000 Uiso R . . . . .
H231 H 0.3805 0.9003 0.4469 0.0370 1.0000 Uiso R . . . . .
H241 H 0.3446 1.2208 0.5279 0.0376 1.0000 Uiso R . . . . .
H251 H 0.3318 1.2301 0.7608 0.0329 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 C 4.2.6.8 and 6.1.1.4'
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 C 4.2.6.8 and 6.1.1.4'
S 0.1246 0.1234 6.9053 1.4679 5.2034 22.2151 1.4379 0.2536 1.5863 56.1720
0.8669 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
Cl 0.1484 0.1585 11.4604 0.0104 7.1964 1.1662 6.2556 18.5194 1.6455 47.7784
-9.5574 'International Tables Vol C 4.2.6.8 and 6.1.1.4'
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 C 4.2.6.8 and 6.1.1.4'
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 C 4.2.6.8 and 6.1.1.4'
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
C1 . S1 . C18 . 100.02(13) yes
H1 . O1 . H2 . 108.597 no
C11 . N1 . C15 . 123.1(2) yes
C11 . N1 . H3 . 118.133 no
C15 . N1 . H3 . 118.772 no
C16 . N2 . C20 . 117.1(2) yes
C21 . N3 . C25 . 118.0(2) yes
S1 . C1 . C2 . 121.8(3) yes
S1 . C1 . C10 . 124.5(4) yes
C2 . C1 . C10 . 113.7(4) yes
S1 . C1 . C52 . 116.5(4) yes
S1 . C1 . C60 . 114.1(4) yes
C52 . C1 . C60 . 128.4(5) yes
C5 . C6 . C7 . 128.7(5) yes
C55 . C6 . C57 . 112.9(5) yes
C5 . C6 . H61 . 115.311 no
C7 . C6 . H61 . 115.988 no
C55 . C6 . H61 . 128.318 no
C57 . C6 . H61 . 118.659 no
N1 . C11 . C12 . 120.0(2) yes
N1 . C11 . H111 . 120.032 no
C12 . C11 . H111 . 119.946 no
C11 . C12 . C13 . 118.6(3) yes
C11 . C12 . H121 . 120.831 no
C13 . C12 . H121 . 120.546 no
C12 . C13 . C14 . 120.3(3) yes
C12 . C13 . H131 . 119.835 no
C14 . C13 . H131 . 119.894 no
C13 . C14 . C15 . 119.6(2) yes
C13 . C14 . H141 . 120.200 no
C15 . C14 . H141 . 120.229 no
C14 . C15 . N1 . 118.4(2) yes
C14 . C15 . C16 . 125.3(2) yes
N1 . C15 . C16 . 116.3(2) yes
C15 . C16 . N2 . 114.8(2) yes
C15 . C16 . C17 . 120.5(2) yes
N2 . C16 . C17 . 124.5(2) yes
C16 . C17 . C18 . 116.9(3) yes
C16 . C17 . H171 . 121.602 no
C18 . C17 . H171 . 121.492 no
S1 . C18 . C17 . 119.6(2) yes
S1 . C18 . C19 . 120.5(2) yes
C17 . C18 . C19 . 119.8(2) yes
C18 . C19 . C20 . 118.9(2) yes
C18 . C19 . H191 . 120.657 no
C20 . C19 . H191 . 120.476 no
C19 . C20 . N2 . 122.7(2) yes
C19 . C20 . C21 . 119.5(2) yes
N2 . C20 . C21 . 117.8(2) yes
C20 . C21 . N3 . 116.0(2) yes
C20 . C21 . C22 . 121.2(2) yes
N3 . C21 . C22 . 122.7(2) yes
C21 . C22 . C23 . 118.7(3) yes
C21 . C22 . H221 . 120.543 no
C23 . C22 . H221 . 120.750 no
C22 . C23 . C24 . 118.6(3) yes
C22 . C23 . H231 . 120.674 no
C24 . C23 . H231 . 120.680 no
C23 . C24 . C25 . 118.6(3) yes
C23 . C24 . H241 . 120.627 no
C25 . C24 . H241 . 120.759 no
C24 . C25 . N3 . 123.3(3) yes
C24 . C25 . H251 . 118.398 no
N3 . C25 . H251 . 118.332 no
C1 . C2 . C3 . 123.5(5) yes
C1 . C2 . H21 . 118.174 no
C3 . C2 . H21 . 118.277 no
C2 . C3 . C4 . 119.1(6) yes
C2 . C3 . H31 . 120.338 no
C4 . C3 . H31 . 120.568 no
C3 . C4 . C5 . 121.7(6) yes
C3 . C4 . C9 . 119.6(6) yes
C5 . C4 . C9 . 118.7(6) yes
C4 . C5 . C6 . 114.9(6) yes
C4 . C5 . H51 . 122.606 no
C6 . C5 . H51 . 122.536 no
C6 . C7 . C8 . 115.5(6) yes
C6 . C7 . H71 . 122.338 no
C8 . C7 . H71 . 122.145 no
C7 . C8 . C9 . 122.5(6) yes
C7 . C8 . H81 . 119.139 no
C9 . C8 . H81 . 118.365 no
C4 . C9 . C8 . 119.6(6) yes
C4 . C9 . C10 . 119.6(6) yes
C8 . C9 . C10 . 120.7(6) yes
C9 . C10 . C1 . 124.4(6) yes
C9 . C10 . H101 . 117.545 no
C1 . C10 . H101 . 118.009 no
C1 . C52 . C53 . 116.0(6) yes
C1 . C52 . H521 . 122.013 no
C53 . C52 . H521 . 121.955 no
C52 . C53 . C54 . 121.8(7) yes
C52 . C53 . H531 . 119.230 no
C54 . C53 . H531 . 119.008 no
C53 . C54 . C55 . 118.9(7) yes
C53 . C54 . C59 . 119.9(6) yes
C55 . C54 . C59 . 121.2(7) yes
C54 . C55 . C6 . 124.1(7) yes
C54 . C55 . H551 . 117.595 no
C6 . C55 . H551 . 118.280 no
C6 . C57 . C58 . 125.0(6) yes
C6 . C57 . H571 . 117.461 no
C58 . C57 . H571 . 117.559 no
C57 . C58 . C59 . 118.5(6) yes
C57 . C58 . H581 . 120.443 no
C59 . C58 . H581 . 121.007 no
C54 . C59 . C58 . 118.1(6) yes
C54 . C59 . C60 . 119.6(6) yes
C58 . C59 . C60 . 122.3(6) yes
C59 . C60 . C1 . 114.1(6) yes
C59 . C60 . H601 . 122.921 no
C1 . C60 . H601 . 122.990 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
S1 . C1 . 1.778(3) yes
S1 . C18 . 1.767(3) yes
O1 . H1 . 0.891 no
O1 . H2 . 0.889 no
N1 . C11 . 1.334(3) yes
N1 . C15 . 1.348(3) yes
N1 . H3 . 0.899 no
N2 . C16 . 1.334(3) yes
N2 . C20 . 1.336(3) yes
N3 . C21 . 1.337(3) yes
N3 . C25 . 1.317(3) yes
C1 . C2 . 1.477(6) yes
C1 . C10 . 1.369(6) yes
C1 . C52 . 1.334(6) yes
C1 . C60 . 1.397(6) yes
C6 . C5 . 1.397(6) yes
C6 . C7 . 1.319(6) yes
C6 . C55 . 1.365(6) yes
C6 . C57 . 1.472(7) yes
C6 . H61 . 0.961 no
C11 . C12 . 1.365(4) yes
C11 . H111 . 0.960 no
C12 . C13 . 1.383(4) yes
C12 . H121 . 0.960 no
C13 . C14 . 1.379(4) yes
C13 . H131 . 0.961 no
C14 . C15 . 1.374(4) yes
C14 . H141 . 0.960 no
C15 . C16 . 1.487(4) yes
C16 . C17 . 1.390(3) yes
C17 . C18 . 1.377(4) yes
C17 . H171 . 0.961 no
C18 . C19 . 1.376(4) yes
C19 . C20 . 1.385(4) yes
C19 . H191 . 0.960 no
C20 . C21 . 1.483(4) yes
C21 . C22 . 1.387(4) yes
C22 . C23 . 1.375(4) yes
C22 . H221 . 0.960 no
C23 . C24 . 1.384(4) yes
C23 . H231 . 0.960 no
C24 . C25 . 1.384(4) yes
C24 . H241 . 0.961 no
C25 . H251 . 0.961 no
C2 . C3 . 1.394(7) yes
C2 . H21 . 0.960 no
C3 . C4 . 1.402(7) yes
C3 . H31 . 0.961 no
C4 . C5 . 1.424(7) yes
C4 . C9 . 1.404(7) yes
C5 . H51 . 0.959 no
C7 . C8 . 1.364(7) yes
C7 . H71 . 0.959 no
C8 . C9 . 1.404(7) yes
C8 . H81 . 0.961 no
C9 . C10 . 1.422(7) yes
C10 . H101 . 0.962 no
C52 . C53 . 1.370(7) yes
C52 . H521 . 0.960 no
C53 . C54 . 1.394(7) yes
C53 . H531 . 0.960 no
C54 . C55 . 1.420(7) yes
C54 . C59 . 1.412(7) yes
C55 . H551 . 0.962 no
C57 . C58 . 1.401(7) yes
C57 . H571 . 0.961 no
C58 . C59 . 1.407(7) yes
C58 . H581 . 0.962 no
C59 . C60 . 1.421(7) yes
C60 . H601 . 0.958 no
