#------------------------------------------------------------------------------
#$Date: 2016-02-20 22:30:07 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176789 $
#$URL: svn://www.crystallography.net/cod/cif/2/22/30/2223037.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2223037
loop_
_publ_author_name
'Lu, Zhi-Ke'
'Feng, Yan'
'Li, Shen'
'Diao, Hai-Lin'
_publ_section_title
;
 3-(3,4-Dichlorophenyl)-1-(2-naphthyl)prop-2-en-1-one
;
_journal_coeditor_code           CV2599
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2299
_journal_paper_doi               10.1107/S1600536809034084
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C19 H12 Cl2 O'
_chemical_formula_moiety         'C19 H12 Cl2 O'
_chemical_formula_sum            'C19 H12 Cl2 O'
_chemical_formula_weight         327.19
_chemical_melting_point          426.5(5)
_chemical_name_systematic
;
3-(3,4-Dichlorophenyl)-1-(2-naphthyl)prop-2-en-1-one
;
_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
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                92.338(7)
_cell_angle_beta                 96.469(7)
_cell_angle_gamma                90.125(6)
_cell_formula_units_Z            8
_cell_length_a                   7.5273(10)
_cell_length_b                   11.5212(14)
_cell_length_c                   33.301(4)
_cell_measurement_reflns_used    4591
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.2
_cell_measurement_theta_min      1.2
_cell_volume                     2867.1(6)
_computing_cell_refinement       'CrystalClear (Rigaku, 2005)'
_computing_data_collection       'CrystalClear (Rigaku, 2005)'
_computing_data_reduction        'CrystalClear (Rigaku, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure (Rigaku/MSC, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measurement_device_type  'Rigaku Saturn CCD area-detector'
_diffrn_measurement_method       'ω and φ'
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'Rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_number            26590
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         27.93
_diffrn_reflns_theta_min         1.85
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.450
_exptl_absorpt_correction_T_max  0.8842
_exptl_absorpt_correction_T_min  0.8546
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.516
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1344
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.28
_refine_diff_density_max         0.367
_refine_diff_density_min         -0.444
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     793
_refine_ls_number_reflns         13067
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0577P)²+0.5613P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1060
_reflns_number_gt                10135
_reflns_number_total             13067
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            cv2599.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '426-427 K' was changed to '426.5(5)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value '426-427 K' was changed to '426.5(5)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2223037
_cod_database_fobs_code          2223037
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl Cl1 -0.00530(6) 0.47380(4) -0.209773(11) 0.02137(10) Uani d . 1 . .
Cl Cl2 -0.18280(6) 0.22714(4) -0.206473(12) 0.02169(10) Uani d . 1 . .
Cl Cl3 0.48364(6) -0.02522(3) -0.207594(11) 0.02037(9) Uani d . 1 . .
Cl Cl4 0.32062(6) 0.22617(3) -0.204037(11) 0.02038(9) Uani d . 1 . .
Cl Cl5 0.80421(6) 0.47713(3) 0.292686(11) 0.02060(9) Uani d . 1 . .
Cl Cl6 0.97202(6) 0.22757(4) 0.295246(12) 0.02159(10) Uani d . 1 . .
Cl Cl7 0.29865(6) -0.02818(3) 0.291430(11) 0.02085(9) Uani d . 1 . .
Cl Cl8 0.47357(6) 0.22092(3) 0.293851(12) 0.02095(9) Uani d . 1 . .
O O1 0.27954(17) 0.60599(10) 0.01527(3) 0.0239(3) Uani d . 1 . .
O O2 0.78508(17) -0.10351(10) 0.01670(3) 0.0233(3) Uani d . 1 . .
O O3 0.73173(17) 0.60659(10) 0.51678(3) 0.0235(3) Uani d . 1 . .
O O4 0.23484(17) -0.10235(10) 0.51615(3) 0.0234(3) Uani d . 1 . .
C C1 0.2845(2) 0.50007(14) 0.01544(5) 0.0163(3) Uani d . 1 . .
C C2 0.2051(2) 0.42617(14) -0.01949(5) 0.0189(3) Uani d . 1 . .
H H2 0.1829 0.3461 -0.0161 0.023 Uiso calc R 1 . .
C C3 0.1646(2) 0.47136(14) -0.05569(5) 0.0165(3) Uani d . 1 . .
H H3 0.1938 0.5509 -0.0580 0.020 Uiso calc R 1 . .
C C4 0.0788(2) 0.40906(13) -0.09209(4) 0.0152(3) Uani d . 1 . .
C C5 0.0749(2) 0.46242(14) -0.12922(5) 0.0159(3) Uani d . 1 . .
H H5 0.1267 0.5374 -0.1303 0.019 Uiso calc R 1 . .
C C6 -0.0041(2) 0.40647(13) -0.16443(4) 0.0153(3) Uani d . 1 . .
C C7 -0.0807(2) 0.29715(13) -0.16304(4) 0.0156(3) Uani d . 1 . .
C C8 -0.0789(2) 0.24368(14) -0.12628(5) 0.0168(3) Uani d . 1 . .
H H8 -0.1328 0.1694 -0.1253 0.020 Uiso calc R 1 . .
C C9 0.0016(2) 0.29893(13) -0.09119(5) 0.0165(3) Uani d . 1 . .
H H9 0.0045 0.2616 -0.0662 0.020 Uiso calc R 1 . .
C C10 0.3765(2) 0.49862(13) 0.08884(5) 0.0147(3) Uani d . 1 . .
H H10 0.3281 0.5745 0.0907 0.018 Uiso calc R 1 . .
C C11 0.3692(2) 0.44034(13) 0.05170(4) 0.0153(3) Uani d . 1 . .
C C12 0.4422(2) 0.32751(14) 0.04866(5) 0.0181(3) Uani d . 1 . .
H H12 0.4337 0.2865 0.0232 0.022 Uiso calc R 1 . .
C C13 0.5251(2) 0.27731(14) 0.08231(5) 0.0177(3) Uani d . 1 . .
H H13 0.5781 0.2030 0.0797 0.021 Uiso calc R 1 . .
C C14 0.5329(2) 0.33478(13) 0.12094(5) 0.0150(3) Uani d . 1 . .
C C15 0.4553(2) 0.44688(13) 0.12426(5) 0.0148(3) Uani d . 1 . .
C C16 0.4588(2) 0.50344(14) 0.16303(5) 0.0174(3) Uani d . 1 . .
H H16 0.4064 0.5779 0.1656 0.021 Uiso calc R 1 . .
C C17 0.5371(2) 0.45125(15) 0.19667(5) 0.0204(3) Uani d . 1 . .
H H17 0.5388 0.4898 0.2225 0.024 Uiso calc R 1 . .
C C18 0.6154(2) 0.34067(15) 0.19333(5) 0.0214(4) Uani d . 1 . .
H H18 0.6694 0.3054 0.2169 0.026 Uiso calc R 1 . .
C C19 0.6144(2) 0.28379(14) 0.15648(5) 0.0187(3) Uani d . 1 . .
H H19 0.6685 0.2096 0.1546 0.022 Uiso calc R 1 . .
C C20 0.7887(2) 0.00248(14) 0.01717(5) 0.0171(3) Uani d . 1 . .
C C21 0.7086(2) 0.06819(14) -0.01763(5) 0.0189(3) Uani d . 1 . .
H H21 0.6868 0.1490 -0.0142 0.023 Uiso calc R 1 . .
C C22 0.6668(2) 0.01464(14) -0.05379(5) 0.0165(3) Uani d . 1 . .
H H22 0.6953 -0.0654 -0.0562 0.020 Uiso calc R 1 . .
C C23 0.5808(2) 0.06863(13) -0.09011(4) 0.0149(3) Uani d . 1 . .
C C24 0.5721(2) 0.00596(13) -0.12721(5) 0.0151(3) Uani d . 1 . .
H H24 0.6211 -0.0699 -0.1284 0.018 Uiso calc R 1 . .
C C25 0.4922(2) 0.05398(13) -0.16234(4) 0.0153(3) Uani d . 1 . .
C C26 0.4207(2) 0.16467(13) -0.16086(4) 0.0154(3) Uani d . 1 . .
C C27 0.4271(2) 0.22752(14) -0.12403(5) 0.0167(3) Uani d . 1 . .
H H27 0.3765 0.3029 -0.1230 0.020 Uiso calc R 1 . .
C C28 0.5071(2) 0.18000(14) -0.08905(5) 0.0167(3) Uani d . 1 . .
H H28 0.5120 0.2234 -0.0641 0.020 Uiso calc R 1 . .
C C29 0.8808(2) 0.02162(13) 0.09061(5) 0.0149(3) Uani d . 1 . .
H H29 0.8327 -0.0540 0.0925 0.018 Uiso calc R 1 . .
C C30 0.8731(2) 0.07115(13) 0.05331(4) 0.0154(3) Uani d . 1 . .
C C31 0.9453(2) 0.18380(14) 0.05041(5) 0.0180(3) Uani d . 1 . .
H H31 0.9365 0.2188 0.0249 0.022 Uiso calc R 1 . .
C C32 1.0276(2) 0.24257(14) 0.08396(5) 0.0172(3) Uani d . 1 . .
H H32 1.0799 0.3166 0.0814 0.021 Uiso calc R 1 . .
C C33 1.0355(2) 0.19405(13) 0.12265(5) 0.0155(3) Uani d . 1 . .
C C34 0.9595(2) 0.08219(13) 0.12592(4) 0.0149(3) Uani d . 1 . .
C C35 0.9641(2) 0.03472(14) 0.16475(5) 0.0174(3) Uani d . 1 . .
H H35 0.9130 -0.0397 0.1674 0.021 Uiso calc R 1 . .
C C36 1.0415(2) 0.09555(15) 0.19838(5) 0.0215(3) Uani d . 1 . .
H H36 1.0433 0.0632 0.2242 0.026 Uiso calc R 1 . .
C C37 1.1188(2) 0.20578(15) 0.19500(5) 0.0221(4) Uani d . 1 . .
H H37 1.1727 0.2470 0.2186 0.027 Uiso calc R 1 . .
C C38 1.1168(2) 0.25401(14) 0.15806(5) 0.0190(3) Uani d . 1 . .
H H38 1.1702 0.3281 0.1561 0.023 Uiso calc R 1 . .
C C39 0.7281(2) 0.50044(14) 0.51735(5) 0.0170(3) Uani d . 1 . .
C C40 0.7726(2) 0.42625(14) 0.48243(5) 0.0189(3) Uani d . 1 . .
H H40 0.7965 0.3461 0.4858 0.023 Uiso calc R 1 . .
C C41 0.7792(2) 0.47129(14) 0.44642(5) 0.0164(3) Uani d . 1 . .
H H41 0.7498 0.5511 0.4441 0.020 Uiso calc R 1 . .
C C42 0.8279(2) 0.40890(13) 0.40996(4) 0.0147(3) Uani d . 1 . .
C C43 0.7975(2) 0.46376(13) 0.37293(5) 0.0154(3) Uani d . 1 . .
H H43 0.7472 0.5393 0.3720 0.019 Uiso calc R 1 . .
C C44 0.8410(2) 0.40780(14) 0.33775(4) 0.0154(3) Uani d . 1 . .
C C45 0.9157(2) 0.29754(14) 0.33880(5) 0.0157(3) Uani d . 1 . .
C C46 0.9474(2) 0.24305(14) 0.37545(5) 0.0168(3) Uani d . 1 . .
H H46 0.9995 0.1680 0.3763 0.020 Uiso calc R 1 . .
C C47 0.9029(2) 0.29816(14) 0.41062(5) 0.0168(3) Uani d . 1 . .
H H47 0.9238 0.2602 0.4355 0.020 Uiso calc R 1 . .
C C48 0.7104(2) 0.49980(13) 0.59074(5) 0.0149(3) Uani d . 1 . .
H H48 0.7608 0.5758 0.5924 0.018 Uiso calc R 1 . .
C C49 0.6802(2) 0.44107(13) 0.55364(4) 0.0153(3) Uani d . 1 . .
C C50 0.6039(2) 0.32813(14) 0.55080(5) 0.0175(3) Uani d . 1 . .
H H50 0.5860 0.2869 0.5254 0.021 Uiso calc R 1 . .
C C51 0.5557(2) 0.27817(14) 0.58458(5) 0.0177(3) Uani d . 1 . .
H H51 0.5006 0.2036 0.5822 0.021 Uiso calc R 1 . .
C C52 0.5868(2) 0.33593(13) 0.62308(5) 0.0155(3) Uani d . 1 . .
C C53 0.6675(2) 0.44834(13) 0.62628(5) 0.0146(3) Uani d . 1 . .
C C54 0.7031(2) 0.50529(14) 0.66494(5) 0.0183(3) Uani d . 1 . .
H H54 0.7571 0.5802 0.6674 0.022 Uiso calc R 1 . .
C C55 0.6602(2) 0.45286(15) 0.69874(5) 0.0213(3) Uani d . 1 . .
H H55 0.6856 0.4914 0.7245 0.026 Uiso calc R 1 . .
C C56 0.5787(2) 0.34214(15) 0.69557(5) 0.0227(4) Uani d . 1 . .
H H56 0.5489 0.3068 0.7192 0.027 Uiso calc R 1 . .
C C57 0.5420(2) 0.28511(14) 0.65881(5) 0.0192(3) Uani d . 1 . .
H H57 0.4861 0.2108 0.6571 0.023 Uiso calc R 1 . .
C C58 0.2305(2) 0.00346(14) 0.51642(5) 0.0172(3) Uani d . 1 . .
C C59 0.2745(2) 0.06893(14) 0.48147(5) 0.0188(3) Uani d . 1 . .
H H59 0.2994 0.1498 0.4848 0.023 Uiso calc R 1 . .
C C60 0.2794(2) 0.01502(14) 0.44534(5) 0.0168(3) Uani d . 1 . .
H H60 0.2490 -0.0653 0.4431 0.020 Uiso calc R 1 . .
C C61 0.3273(2) 0.06839(13) 0.40872(4) 0.0154(3) Uani d . 1 . .
C C62 0.2955(2) 0.00500(14) 0.37185(5) 0.0158(3) Uani d . 1 . .
H H62 0.2441 -0.0706 0.3711 0.019 Uiso calc R 1 . .
C C63 0.3385(2) 0.05196(14) 0.33638(4) 0.0158(3) Uani d . 1 . .
C C64 0.4154(2) 0.16158(14) 0.33743(4) 0.0158(3) Uani d . 1 . .
C C65 0.4487(2) 0.22523(14) 0.37399(5) 0.0169(3) Uani d . 1 . .
H H65 0.5018 0.3003 0.3747 0.020 Uiso calc R 1 . .
C C66 0.4045(2) 0.17903(13) 0.40931(5) 0.0166(3) Uani d . 1 . .
H H66 0.4268 0.2229 0.4342 0.020 Uiso calc R 1 . .
C C67 0.2121(2) 0.02260(13) 0.58983(5) 0.0149(3) Uani d . 1 . .
H H67 0.2623 -0.0528 0.5917 0.018 Uiso calc R 1 . .
C C68 0.1818(2) 0.07219(13) 0.55265(4) 0.0155(3) Uani d . 1 . .
C C69 0.1058(2) 0.18394(14) 0.54959(5) 0.0177(3) Uani d . 1 . .
H H69 0.0885 0.2187 0.5241 0.021 Uiso calc R 1 . .
C C70 0.0567(2) 0.24240(14) 0.58322(5) 0.0172(3) Uani d . 1 . .
H H70 0.0012 0.3161 0.5806 0.021 Uiso calc R 1 . .
C C71 0.0880(2) 0.19411(13) 0.62188(5) 0.0154(3) Uani d . 1 . .
C C72 0.1689(2) 0.08319(13) 0.62524(4) 0.0142(3) Uani d . 1 . .
C C73 0.2038(2) 0.03555(14) 0.66403(5) 0.0176(3) Uani d . 1 . .
H H73 0.2579 -0.0386 0.6666 0.021 Uiso calc R 1 . .
C C74 0.1598(2) 0.09629(15) 0.69779(5) 0.0208(3) Uani d . 1 . .
H H74 0.1846 0.0642 0.7236 0.025 Uiso calc R 1 . .
C C75 0.0781(2) 0.20611(15) 0.69434(5) 0.0212(3) Uani d . 1 . .
H H75 0.0481 0.2473 0.7179 0.025 Uiso calc R 1 . .
C C76 0.0416(2) 0.25385(14) 0.65738(5) 0.0185(3) Uani d . 1 . .
H H76 -0.0151 0.3273 0.6554 0.022 Uiso calc R 1 . .
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 0.0016 '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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
O1 C1 C2 . . 121.90(14) ?
O1 C1 C11 . . 120.52(14) ?
C2 C1 C11 . . 117.57(13) ?
C3 C2 C1 . . 120.43(15) ?
C3 C2 H2 . . 119.8 ?
C1 C2 H2 . . 119.8 ?
C2 C3 C4 . . 125.77(15) ?
C2 C3 H3 . . 117.1 ?
C4 C3 H3 . . 117.1 ?
C9 C4 C5 . . 118.88(14) ?
C9 C4 C3 . . 122.70(14) ?
C5 C4 C3 . . 118.42(14) ?
C6 C5 C4 . . 120.36(14) ?
C6 C5 H5 . . 119.8 ?
C4 C5 H5 . . 119.8 ?
C5 C6 C7 . . 120.10(14) ?
C5 C6 Cl1 . . 119.34(12) ?
C7 C6 Cl1 . . 120.56(12) ?
C6 C7 C8 . . 120.04(14) ?
C6 C7 Cl2 . . 120.74(12) ?
C8 C7 Cl2 . . 119.21(12) ?
C9 C8 C7 . . 119.89(15) ?
C9 C8 H8 . . 120.1 ?
C7 C8 H8 . . 120.1 ?
C8 C9 C4 . . 120.72(14) ?
C8 C9 H9 . . 119.6 ?
C4 C9 H9 . . 119.6 ?
C11 C10 C15 . . 120.81(14) ?
C11 C10 H10 . . 119.6 ?
C15 C10 H10 . . 119.6 ?
C10 C11 C12 . . 119.97(14) ?
C10 C11 C1 . . 118.11(14) ?
C12 C11 C1 . . 121.91(14) ?
C13 C12 C11 . . 120.29(14) ?
C13 C12 H12 . . 119.9 ?
C11 C12 H12 . . 119.9 ?
C12 C13 C14 . . 120.88(15) ?
C12 C13 H13 . . 119.6 ?
C14 C13 H13 . . 119.6 ?
C13 C14 C19 . . 122.14(14) ?
C13 C14 C15 . . 118.93(14) ?
C19 C14 C15 . . 118.93(14) ?
C10 C15 C16 . . 121.85(14) ?
C10 C15 C14 . . 119.05(14) ?
C16 C15 C14 . . 119.10(14) ?
C17 C16 C15 . . 120.36(15) ?
C17 C16 H16 . . 119.8 ?
C15 C16 H16 . . 119.8 ?
C16 C17 C18 . . 120.52(15) ?
C16 C17 H17 . . 119.7 ?
C18 C17 H17 . . 119.7 ?
C19 C18 C17 . . 120.64(14) ?
C19 C18 H18 . . 119.7 ?
C17 C18 H18 . . 119.7 ?
C18 C19 C14 . . 120.44(15) ?
C18 C19 H19 . . 119.8 ?
C14 C19 H19 . . 119.8 ?
O2 C20 C21 . . 121.80(14) ?
O2 C20 C30 . . 120.90(14) ?
C21 C20 C30 . . 117.30(14) ?
C22 C21 C20 . . 120.46(15) ?
C22 C21 H21 . . 119.8 ?
C20 C21 H21 . . 119.8 ?
C21 C22 C23 . . 125.74(15) ?
C21 C22 H22 . . 117.1 ?
C23 C22 H22 . . 117.1 ?
C28 C23 C24 . . 118.84(13) ?
C28 C23 C22 . . 122.59(14) ?
C24 C23 C22 . . 118.57(14) ?
C25 C24 C23 . . 120.42(14) ?
C25 C24 H24 . . 119.8 ?
C23 C24 H24 . . 119.8 ?
C26 C25 C24 . . 120.08(14) ?
C26 C25 Cl3 . . 120.54(12) ?
C24 C25 Cl3 . . 119.38(12) ?
C25 C26 C27 . . 120.03(14) ?
C25 C26 Cl4 . . 120.98(12) ?
C27 C26 Cl4 . . 118.99(12) ?
C28 C27 C26 . . 119.96(14) ?
C28 C27 H27 . . 120.0 ?
C26 C27 H27 . . 120.0 ?
C27 C28 C23 . . 120.66(14) ?
C27 C28 H28 . . 119.7 ?
C23 C28 H28 . . 119.7 ?
C30 C29 C34 . . 120.75(14) ?
C30 C29 H29 . . 119.6 ?
C34 C29 H29 . . 119.6 ?
C29 C30 C31 . . 119.72(14) ?
C29 C30 C20 . . 118.11(14) ?
C31 C30 C20 . . 122.17(13) ?
C32 C31 C30 . . 120.61(14) ?
C32 C31 H31 . . 119.7 ?
C30 C31 H31 . . 119.7 ?
C31 C32 C33 . . 120.68(14) ?
C31 C32 H32 . . 119.7 ?
C33 C32 H32 . . 119.7 ?
C38 C33 C32 . . 121.89(15) ?
C38 C33 C34 . . 119.14(14) ?
C32 C33 C34 . . 118.96(14) ?
C29 C34 C35 . . 121.81(14) ?
C29 C34 C33 . . 119.22(14) ?
C35 C34 C33 . . 118.97(14) ?
C36 C35 C34 . . 120.39(15) ?
C36 C35 H35 . . 119.8 ?
C34 C35 H35 . . 119.8 ?
C35 C36 C37 . . 120.54(15) ?
C35 C36 H36 . . 119.7 ?
C37 C36 H36 . . 119.7 ?
C38 C37 C36 . . 120.57(15) ?
C38 C37 H37 . . 119.7 ?
C36 C37 H37 . . 119.7 ?
C37 C38 C33 . . 120.38(15) ?
C37 C38 H38 . . 119.8 ?
C33 C38 H38 . . 119.8 ?
O3 C39 C40 . . 121.64(14) ?
O3 C39 C49 . . 120.78(14) ?
C40 C39 C49 . . 117.58(13) ?
C41 C40 C39 . . 120.45(15) ?
C41 C40 H40 . . 119.8 ?
C39 C40 H40 . . 119.8 ?
C40 C41 C42 . . 125.94(15) ?
C40 C41 H41 . . 117.0 ?
C42 C41 H41 . . 117.0 ?
C47 C42 C43 . . 118.94(14) ?
C47 C42 C41 . . 122.89(13) ?
C43 C42 C41 . . 118.16(14) ?
C44 C43 C42 . . 120.05(14) ?
C44 C43 H43 . . 120.0 ?
C42 C43 H43 . . 120.0 ?
C43 C44 C45 . . 120.46(13) ?
C43 C44 Cl5 . . 119.29(12) ?
C45 C44 Cl5 . . 120.24(12) ?
C44 C45 C46 . . 119.78(14) ?
C44 C45 Cl6 . . 120.85(12) ?
C46 C45 Cl6 . . 119.37(12) ?
C47 C46 C45 . . 119.99(15) ?
C47 C46 H46 . . 120.0 ?
C45 C46 H46 . . 120.0 ?
C46 C47 C42 . . 120.77(14) ?
C46 C47 H47 . . 119.6 ?
C42 C47 H47 . . 119.6 ?
C49 C48 C53 . . 120.84(14) ?
C49 C48 H48 . . 119.6 ?
C53 C48 H48 . . 119.6 ?
C48 C49 C50 . . 119.95(14) ?
C48 C49 C39 . . 118.11(14) ?
C50 C49 C39 . . 121.93(14) ?
C51 C50 C49 . . 120.23(14) ?
C51 C50 H50 . . 119.9 ?
C49 C50 H50 . . 119.9 ?
C50 C51 C52 . . 121.00(15) ?
C50 C51 H51 . . 119.5 ?
C52 C51 H51 . . 119.5 ?
C51 C52 C57 . . 122.25(15) ?
C51 C52 C53 . . 119.02(14) ?
C57 C52 C53 . . 118.72(14) ?
C48 C53 C54 . . 121.89(14) ?
C48 C53 C52 . . 118.90(14) ?
C54 C53 C52 . . 119.21(14) ?
C55 C54 C53 . . 120.37(15) ?
C55 C54 H54 . . 119.8 ?
C53 C54 H54 . . 119.8 ?
C54 C55 C56 . . 120.47(15) ?
C54 C55 H55 . . 119.8 ?
C56 C55 H55 . . 119.8 ?
C57 C56 C55 . . 120.64(15) ?
C57 C56 H56 . . 119.7 ?
C55 C56 H56 . . 119.7 ?
C56 C57 C52 . . 120.57(15) ?
C56 C57 H57 . . 119.7 ?
C52 C57 H57 . . 119.7 ?
O4 C58 C59 . . 121.78(15) ?
O4 C58 C68 . . 120.78(14) ?
C59 C58 C68 . . 117.44(14) ?
C60 C59 C58 . . 120.44(15) ?
C60 C59 H59 . . 119.8 ?
C58 C59 H59 . . 119.8 ?
C59 C60 C61 . . 126.00(15) ?
C59 C60 H60 . . 117.0 ?
C61 C60 H60 . . 117.0 ?
C66 C61 C62 . . 118.95(14) ?
C66 C61 C60 . . 122.73(14) ?
C62 C61 C60 . . 118.31(14) ?
C63 C62 C61 . . 120.37(14) ?
C63 C62 H62 . . 119.8 ?
C61 C62 H62 . . 119.8 ?
C64 C63 C62 . . 120.05(14) ?
C64 C63 Cl7 . . 120.53(12) ?
C62 C63 Cl7 . . 119.41(12) ?
C63 C64 C65 . . 120.10(14) ?
C63 C64 Cl8 . . 120.92(12) ?
C65 C64 Cl8 . . 118.98(12) ?
C66 C65 C64 . . 119.95(15) ?
C66 C65 H65 . . 120.0 ?
C64 C65 H65 . . 120.0 ?
C65 C66 C61 . . 120.57(14) ?
C65 C66 H66 . . 119.7 ?
C61 C66 H66 . . 119.7 ?
C68 C67 C72 . . 120.57(14) ?
C68 C67 H67 . . 119.7 ?
C72 C67 H67 . . 119.7 ?
C67 C68 C69 . . 120.09(14) ?
C67 C68 C58 . . 117.86(14) ?
C69 C68 C58 . . 122.05(13) ?
C70 C69 C68 . . 120.37(14) ?
C70 C69 H69 . . 119.8 ?
C68 C69 H69 . . 119.8 ?
C69 C70 C71 . . 120.73(15) ?
C69 C70 H70 . . 119.6 ?
C71 C70 H70 . . 119.6 ?
C70 C71 C72 . . 119.03(14) ?
C70 C71 C76 . . 121.91(14) ?
C72 C71 C76 . . 119.06(14) ?
C67 C72 C71 . . 119.14(13) ?
C67 C72 C73 . . 121.65(14) ?
C71 C72 C73 . . 119.21(14) ?
C74 C73 C72 . . 120.26(15) ?
C74 C73 H73 . . 119.9 ?
C72 C73 H73 . . 119.9 ?
C73 C74 C75 . . 120.41(15) ?
C73 C74 H74 . . 119.8 ?
C75 C74 H74 . . 119.8 ?
C76 C75 C74 . . 120.67(15) ?
C76 C75 H75 . . 119.7 ?
C74 C75 H75 . . 119.7 ?
C75 C76 C71 . . 120.37(15) ?
C75 C76 H76 . . 119.8 ?
C71 C76 H76 . . 119.8 ?
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
Cl1 C6 . 1.7246(15) ?
Cl2 C7 . 1.7275(16) ?
Cl3 C25 . 1.7244(15) ?
Cl4 C26 . 1.7258(15) ?
Cl5 C44 . 1.7239(15) ?
Cl6 C45 . 1.7255(16) ?
Cl7 C63 . 1.7229(16) ?
Cl8 C64 . 1.7286(15) ?
O1 C1 . 1.2212(19) ?
O2 C20 . 1.2209(19) ?
O3 C39 . 1.2241(19) ?
O4 C58 . 1.2193(19) ?
C1 C2 . 1.482(2) ?
C1 C11 . 1.495(2) ?
C2 C3 . 1.337(2) ?
C2 H2 . 0.9500 ?
C3 C4 . 1.467(2) ?
C3 H3 . 0.9500 ?
C4 C9 . 1.397(2) ?
C4 C5 . 1.400(2) ?
C5 C6 . 1.387(2) ?
C5 H5 . 0.9500 ?
C6 C7 . 1.389(2) ?
C7 C8 . 1.391(2) ?
C8 C9 . 1.384(2) ?
C8 H8 . 0.9500 ?
C9 H9 . 0.9500 ?
C10 C11 . 1.379(2) ?
C10 C15 . 1.414(2) ?
C10 H10 . 0.9500 ?
C11 C12 . 1.417(2) ?
C12 C13 . 1.370(2) ?
C12 H12 . 0.9500 ?
C13 C14 . 1.418(2) ?
C13 H13 . 0.9500 ?
C14 C19 . 1.420(2) ?
C14 C15 . 1.424(2) ?
C15 C16 . 1.420(2) ?
C16 C17 . 1.368(2) ?
C16 H16 . 0.9500 ?
C17 C18 . 1.411(2) ?
C17 H17 . 0.9500 ?
C18 C19 . 1.366(2) ?
C18 H18 . 0.9500 ?
C19 H19 . 0.9500 ?
C20 C21 . 1.482(2) ?
C20 C30 . 1.492(2) ?
C21 C22 . 1.335(2) ?
C21 H21 . 0.9500 ?
C22 C23 . 1.468(2) ?
C22 H22 . 0.9500 ?
C23 C28 . 1.400(2) ?
C23 C24 . 1.400(2) ?
C24 C25 . 1.390(2) ?
C24 H24 . 0.9500 ?
C25 C26 . 1.386(2) ?
C26 C27 . 1.395(2) ?
C27 C28 . 1.384(2) ?
C27 H27 . 0.9500 ?
C28 H28 . 0.9500 ?
C29 C30 . 1.383(2) ?
C29 C34 . 1.413(2) ?
C29 H29 . 0.9500 ?
C30 C31 . 1.417(2) ?
C31 C32 . 1.368(2) ?
C31 H31 . 0.9500 ?
C32 C33 . 1.420(2) ?
C32 H32 . 0.9500 ?
C33 C38 . 1.418(2) ?
C33 C34 . 1.422(2) ?
C34 C35 . 1.421(2) ?
C35 C36 . 1.369(2) ?
C35 H35 . 0.9500 ?
C36 C37 . 1.409(2) ?
C36 H36 . 0.9500 ?
C37 C38 . 1.369(2) ?
C37 H37 . 0.9500 ?
C38 H38 . 0.9500 ?
C39 C40 . 1.484(2) ?
C39 C49 . 1.491(2) ?
C40 C41 . 1.332(2) ?
C40 H40 . 0.9500 ?
C41 C42 . 1.468(2) ?
C41 H41 . 0.9500 ?
C42 C47 . 1.396(2) ?
C42 C43 . 1.405(2) ?
C43 C44 . 1.386(2) ?
C43 H43 . 0.9500 ?
C44 C45 . 1.390(2) ?
C45 C46 . 1.392(2) ?
C46 C47 . 1.384(2) ?
C46 H46 . 0.9500 ?
C47 H47 . 0.9500 ?
C48 C49 . 1.380(2) ?
C48 C53 . 1.414(2) ?
C48 H48 . 0.9500 ?
C49 C50 . 1.417(2) ?
C50 C51 . 1.368(2) ?
C50 H50 . 0.9500 ?
C51 C52 . 1.415(2) ?
C51 H51 . 0.9500 ?
C52 C57 . 1.421(2) ?
C52 C53 . 1.424(2) ?
C53 C54 . 1.419(2) ?
C54 C55 . 1.369(2) ?
C54 H54 . 0.9500 ?
C55 C56 . 1.409(2) ?
C55 H55 . 0.9500 ?
C56 C57 . 1.365(2) ?
C56 H56 . 0.9500 ?
C57 H57 . 0.9500 ?
C58 C59 . 1.480(2) ?
C58 C68 . 1.497(2) ?
C59 C60 . 1.336(2) ?
C59 H59 . 0.9500 ?
C60 C61 . 1.468(2) ?
C60 H60 . 0.9500 ?
C61 C66 . 1.398(2) ?
C61 C62 . 1.399(2) ?
C62 C63 . 1.389(2) ?
C62 H62 . 0.9500 ?
C63 C64 . 1.386(2) ?
C64 C65 . 1.393(2) ?
C65 C66 . 1.384(2) ?
C65 H65 . 0.9500 ?
C66 H66 . 0.9500 ?
C67 C68 . 1.381(2) ?
C67 C72 . 1.415(2) ?
C67 H67 . 0.9500 ?
C68 C69 . 1.413(2) ?
C69 C70 . 1.370(2) ?
C69 H69 . 0.9500 ?
C70 C71 . 1.419(2) ?
C70 H70 . 0.9500 ?
C71 C72 . 1.420(2) ?
C71 C76 . 1.421(2) ?
C72 C73 . 1.422(2) ?
C73 C74 . 1.373(2) ?
C73 H73 . 0.9500 ?
C74 C75 . 1.411(2) ?
C74 H74 . 0.9500 ?
C75 C76 . 1.368(2) ?
C75 H75 . 0.9500 ?
C76 H76 . 0.9500 ?
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_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion
_geom_torsion_publ_flag
O1 C1 C2 C3 . . . . 16.4(3) ?
C11 C1 C2 C3 . . . . -164.66(15) ?
C1 C2 C3 C4 . . . . -177.23(15) ?
C2 C3 C4 C9 . . . . 11.3(3) ?
C2 C3 C4 C5 . . . . -168.55(16) ?
C9 C4 C5 C6 . . . . -0.1(2) ?
C3 C4 C5 C6 . . . . 179.73(14) ?
C4 C5 C6 C7 . . . . 0.3(2) ?
C4 C5 C6 Cl1 . . . . -179.48(12) ?
C5 C6 C7 C8 . . . . 0.2(2) ?
Cl1 C6 C7 C8 . . . . 179.99(12) ?
C5 C6 C7 Cl2 . . . . 178.97(12) ?
Cl1 C6 C7 Cl2 . . . . -1.26(19) ?
C6 C7 C8 C9 . . . . -0.9(2) ?
Cl2 C7 C8 C9 . . . . -179.68(12) ?
C7 C8 C9 C4 . . . . 1.1(2) ?
C5 C4 C9 C8 . . . . -0.6(2) ?
C3 C4 C9 C8 . . . . 179.58(15) ?
C15 C10 C11 C12 . . . . -0.5(2) ?
C15 C10 C11 C1 . . . . -179.89(14) ?
O1 C1 C11 C10 . . . . 25.3(2) ?
C2 C1 C11 C10 . . . . -153.71(15) ?
O1 C1 C11 C12 . . . . -154.15(16) ?
C2 C1 C11 C12 . . . . 26.9(2) ?
C10 C11 C12 C13 . . . . -2.0(2) ?
C1 C11 C12 C13 . . . . 177.42(15) ?
C11 C12 C13 C14 . . . . 2.7(2) ?
C12 C13 C14 C19 . . . . 178.56(15) ?
C12 C13 C14 C15 . . . . -0.9(2) ?
C11 C10 C15 C16 . . . . -177.72(15) ?
C11 C10 C15 C14 . . . . 2.2(2) ?
C13 C14 C15 C10 . . . . -1.5(2) ?
C19 C14 C15 C10 . . . . 179.02(14) ?
C13 C14 C15 C16 . . . . 178.41(14) ?
C19 C14 C15 C16 . . . . -1.1(2) ?
C10 C15 C16 C17 . . . . -179.55(15) ?
C14 C15 C16 C17 . . . . 0.6(2) ?
C15 C16 C17 C18 . . . . 0.0(3) ?
C16 C17 C18 C19 . . . . 0.0(3) ?
C17 C18 C19 C14 . . . . -0.6(3) ?
C13 C14 C19 C18 . . . . -178.40(15) ?
C15 C14 C19 C18 . . . . 1.1(2) ?
O2 C20 C21 C22 . . . . -15.5(3) ?
C30 C20 C21 C22 . . . . 165.11(15) ?
C20 C21 C22 C23 . . . . 177.45(15) ?
C21 C22 C23 C28 . . . . -10.3(3) ?
C21 C22 C23 C24 . . . . 169.81(16) ?
C28 C23 C24 C25 . . . . 0.3(2) ?
C22 C23 C24 C25 . . . . -179.82(14) ?
C23 C24 C25 C26 . . . . 0.1(2) ?
C23 C24 C25 Cl3 . . . . 179.94(12) ?
C24 C25 C26 C27 . . . . -0.7(2) ?
Cl3 C25 C26 C27 . . . . 179.46(12) ?
C24 C25 C26 Cl4 . . . . -179.92(12) ?
Cl3 C25 C26 Cl4 . . . . 0.3(2) ?
C25 C26 C27 C28 . . . . 0.9(2) ?
Cl4 C26 C27 C28 . . . . -179.85(12) ?
C26 C27 C28 C23 . . . . -0.5(2) ?
C24 C23 C28 C27 . . . . 0.0(2) ?
C22 C23 C28 C27 . . . . -179.97(15) ?
C34 C29 C30 C31 . . . . 0.2(2) ?
C34 C29 C30 C20 . . . . 179.82(14) ?
O2 C20 C30 C29 . . . . -25.9(2) ?
C21 C20 C30 C29 . . . . 153.50(15) ?
O2 C20 C30 C31 . . . . 153.74(16) ?
C21 C20 C30 C31 . . . . -26.9(2) ?
C29 C30 C31 C32 . . . . 2.0(2) ?
C20 C30 C31 C32 . . . . -177.58(15) ?
C30 C31 C32 C33 . . . . -2.7(2) ?
C31 C32 C33 C38 . . . . -178.73(15) ?
C31 C32 C33 C34 . . . . 1.2(2) ?
C30 C29 C34 C35 . . . . 177.97(15) ?
C30 C29 C34 C33 . . . . -1.7(2) ?
C38 C33 C34 C29 . . . . -179.09(14) ?
C32 C33 C34 C29 . . . . 1.0(2) ?
C38 C33 C34 C35 . . . . 1.3(2) ?
C32 C33 C34 C35 . . . . -178.64(14) ?
C29 C34 C35 C36 . . . . 179.91(15) ?
C33 C34 C35 C36 . . . . -0.4(2) ?
C34 C35 C36 C37 . . . . -0.3(3) ?
C35 C36 C37 C38 . . . . 0.3(3) ?
C36 C37 C38 C33 . . . . 0.5(3) ?
C32 C33 C38 C37 . . . . 178.59(16) ?
C34 C33 C38 C37 . . . . -1.3(2) ?
O3 C39 C40 C41 . . . . -14.9(3) ?
C49 C39 C40 C41 . . . . 165.71(15) ?
C39 C40 C41 C42 . . . . 177.56(15) ?
C40 C41 C42 C47 . . . . -11.3(3) ?
C40 C41 C42 C43 . . . . 168.90(16) ?
C47 C42 C43 C44 . . . . 0.4(2) ?
C41 C42 C43 C44 . . . . -179.80(14) ?
C42 C43 C44 C45 . . . . -0.3(2) ?
C42 C43 C44 Cl5 . . . . -179.52(12) ?
C43 C44 C45 C46 . . . . -0.1(2) ?
Cl5 C44 C45 C46 . . . . 179.02(12) ?
C43 C44 C45 Cl6 . . . . -179.46(12) ?
Cl5 C44 C45 Cl6 . . . . -0.3(2) ?
C44 C45 C46 C47 . . . . 0.6(2) ?
Cl6 C45 C46 C47 . . . . 179.97(12) ?
C45 C46 C47 C42 . . . . -0.6(2) ?
C43 C42 C47 C46 . . . . 0.1(2) ?
C41 C42 C47 C46 . . . . -179.70(15) ?
C53 C48 C49 C50 . . . . 0.5(2) ?
C53 C48 C49 C39 . . . . 179.83(14) ?
O3 C39 C49 C48 . . . . -25.8(2) ?
C40 C39 C49 C48 . . . . 153.58(15) ?
O3 C39 C49 C50 . . . . 153.49(16) ?
C40 C39 C49 C50 . . . . -27.1(2) ?
C48 C49 C50 C51 . . . . 1.7(2) ?
C39 C49 C50 C51 . . . . -177.61(15) ?
C49 C50 C51 C52 . . . . -2.3(2) ?
C50 C51 C52 C57 . . . . -178.52(15) ?
C50 C51 C52 C53 . . . . 0.8(2) ?
C49 C48 C53 C54 . . . . 177.73(14) ?
C49 C48 C53 C52 . . . . -2.0(2) ?
C51 C52 C53 C48 . . . . 1.4(2) ?
C57 C52 C53 C48 . . . . -179.30(14) ?
C51 C52 C53 C54 . . . . -178.39(14) ?
C57 C52 C53 C54 . . . . 0.9(2) ?
C48 C53 C54 C55 . . . . -179.85(15) ?
C52 C53 C54 C55 . . . . -0.1(2) ?
C53 C54 C55 C56 . . . . -0.6(2) ?
C54 C55 C56 C57 . . . . 0.4(3) ?
C55 C56 C57 C52 . . . . 0.5(3) ?
C51 C52 C57 C56 . . . . 178.14(15) ?
C53 C52 C57 C56 . . . . -1.2(2) ?
O4 C58 C59 C60 . . . . 15.8(3) ?
C68 C58 C59 C60 . . . . -164.81(15) ?
C58 C59 C60 C61 . . . . -177.62(15) ?
C59 C60 C61 C66 . . . . 11.6(3) ?
C59 C60 C61 C62 . . . . -168.95(16) ?
C66 C61 C62 C63 . . . . -0.6(2) ?
C60 C61 C62 C63 . . . . 179.96(14) ?
C61 C62 C63 C64 . . . . 0.8(2) ?
C61 C62 C63 Cl7 . . . . 179.76(12) ?
C62 C63 C64 C65 . . . . -0.4(2) ?
Cl7 C63 C64 C65 . . . . -179.36(12) ?
C62 C63 C64 Cl8 . . . . 178.92(12) ?
Cl7 C63 C64 Cl8 . . . . -0.02(19) ?
C63 C64 C65 C66 . . . . -0.2(2) ?
Cl8 C64 C65 C66 . . . . -179.51(12) ?
C64 C65 C66 C61 . . . . 0.4(2) ?
C62 C61 C66 C65 . . . . 0.0(2) ?
C60 C61 C66 C65 . . . . 179.44(15) ?
C72 C67 C68 C69 . . . . -0.5(2) ?
C72 C67 C68 C58 . . . . 179.99(14) ?
O4 C58 C68 C67 . . . . 25.6(2) ?
C59 C58 C68 C67 . . . . -153.76(15) ?
O4 C58 C68 C69 . . . . -153.83(16) ?
C59 C58 C68 C69 . . . . 26.8(2) ?
C67 C68 C69 C70 . . . . -1.9(2) ?
C58 C68 C69 C70 . . . . 177.53(15) ?
C68 C69 C70 C71 . . . . 2.6(2) ?
C69 C70 C71 C72 . . . . -0.9(2) ?
C69 C70 C71 C76 . . . . 178.78(15) ?
C68 C67 C72 C71 . . . . 2.3(2) ?
C68 C67 C72 C73 . . . . -178.02(15) ?
C70 C71 C72 C67 . . . . -1.6(2) ?
C76 C71 C72 C67 . . . . 178.80(14) ?
C70 C71 C72 C73 . . . . 178.71(14) ?
C76 C71 C72 C73 . . . . -0.9(2) ?
C67 C72 C73 C74 . . . . -179.76(15) ?
C71 C72 C73 C74 . . . . 0.0(2) ?
C72 C73 C74 C75 . . . . 0.6(3) ?
C73 C74 C75 C76 . . . . -0.1(3) ?
C74 C75 C76 C71 . . . . -0.9(3) ?
C70 C71 C76 C75 . . . . -178.21(15) ?
C72 C71 C76 C75 . . . . 1.4(2) ?
