#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/09/4070928.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_4070928
loop_
_publ_author_name
'Martin, Eddy'
'Spendley, Claire'
'Mountford, Andrew J.'
'Coles, Simon J.'
'Horton, Peter N.'
'Hughes, David L.'
'Hursthouse, Michael B.'
'Lancaster, Simon J.'
_publ_section_title
;
 Synthesis, Structure, and Supramolecular Architecture of Benzonitrile and
 Pyridine Adducts of Bis(pentafluorophenyl)zinc: Pentafluorophenyl--Aryl
 Interactions versus Homoaromatic Pairing
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              1436
_journal_paper_doi               10.1021/om701127p
_journal_volume                  27
_journal_year                    2008
_chemical_formula_sum            'C41.5 H22 F10 N2 Zn'
_chemical_formula_weight         803.98
_chemical_name_common            'Compound 2.tol'
_chemical_name_systematic
;
 Bis(4-phenylbenzonitrile)bis(pentafluorophenyl) zinc.toluene
;
_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
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 98.45(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.480(3)
_cell_length_b                   30.713(6)
_cell_length_c                   16.796(3)
_cell_measurement_reflns_used    7727
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     6878(2)
_computing_cell_refinement       'DENZO, COLLECT'
_computing_data_reduction        'DENZO, COLLECT'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker-Nonius KappaCCD Area Detector'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0501
_diffrn_reflns_av_sigmaI/netI    0.0395
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            47440
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.06
_diffrn_standards_decay_%        negligible
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    0.803
_exptl_absorpt_correction_T_max  0.9609
_exptl_absorpt_correction_T_min  0.7663
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, G.M., 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       slab
_exptl_crystal_F_000             3240
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.389
_refine_diff_density_min         -0.471
_refine_diff_density_rms         0.063
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         7850
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0575P)²+4.3914P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1101
_reflns_number_gt                5730
_reflns_number_total             7850
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om701127p-file002.cif
_cod_data_source_block           2.tol
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C41.50 H22 F10 N2 Zn'
_cod_database_code               4070928
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Zn Zn 0.721057(18) 0.014570(8) 0.216648(15) 0.02804(9) Uani 1 1 d .
F12 F 0.55707(12) 0.07736(4) 0.12800(10) 0.0515(4) Uani 1 1 d .
F13 F 0.37909(11) 0.06255(5) 0.03771(9) 0.0531(4) Uani 1 1 d .
F14 F 0.30529(11) -0.02016(6) 0.01953(9) 0.0546(4) Uani 1 1 d .
F15 F 0.41412(12) -0.08742(5) 0.09158(10) 0.0568(4) Uani 1 1 d .
F16 F 0.59351(11) -0.07351(4) 0.17816(10) 0.0483(4) Uani 1 1 d .
F22 F 0.87598(12) -0.05050(5) 0.16298(10) 0.0531(4) Uani 1 1 d .
F23 F 1.03764(13) -0.04017(6) 0.09028(10) 0.0681(5) Uani 1 1 d .
F24 F 1.10385(12) 0.04151(8) 0.06105(10) 0.0744(6) Uani 1 1 d .
F25 F 0.99831(14) 0.11237(6) 0.09937(12) 0.0736(6) Uani 1 1 d .
F26 F 0.83369(13) 0.10218(5) 0.16938(11) 0.0559(4) Uani 1 1 d .
N4 N 0.70747(15) 0.06612(6) 0.29554(12) 0.0369(5) Uani 1 1 d .
N3 N 0.75489(15) -0.03547(6) 0.30089(12) 0.0377(5) Uani 1 1 d .
C4 C 0.70474(17) 0.10152(8) 0.31669(13) 0.0322(5) Uani 1 1 d .
C41 C 0.70382(17) 0.14628(7) 0.33957(13) 0.0297(5) Uani 1 1 d .
C46 C 0.6161(2) 0.16739(10) 0.3473(3) 0.0738(11) Uani 1 1 d .
H46 H 0.5543 0.1520 0.3387 0.089 Uiso 1 1 calc R
C45 C 0.6176(2) 0.21097(10) 0.3673(3) 0.0734(11) Uani 1 1 d .
H45 H 0.5562 0.2251 0.3725 0.088 Uiso 1 1 calc R
C44 C 0.70543(16) 0.23470(7) 0.38018(12) 0.0269(4) Uani 1 1 d .
C43 C 0.79193(18) 0.21264(8) 0.37103(18) 0.0443(6) Uani 1 1 d .
H43 H 0.8538 0.2279 0.3784 0.053 Uiso 1 1 calc R
C42 C 0.79165(18) 0.16926(8) 0.35158(18) 0.0445(6) Uani 1 1 d .
H42 H 0.8530 0.1551 0.3464 0.053 Uiso 1 1 calc R
C441 C 0.70645(16) 0.28156(7) 0.40124(12) 0.0277(5) Uani 1 1 d .
C446 C 0.6208(2) 0.30379(8) 0.40954(19) 0.0514(7) Uani 1 1 d .
H446 H 0.5584 0.2889 0.4008 0.062 Uiso 1 1 calc R
C445 C 0.6223(2) 0.34754(9) 0.4303(2) 0.0583(8) Uani 1 1 d .
H445 H 0.5612 0.3620 0.4354 0.070 Uiso 1 1 calc R
C444 C 0.7103(2) 0.36988(8) 0.44355(14) 0.0391(6) Uani 1 1 d .
H444 H 0.7116 0.3997 0.4584 0.047 Uiso 1 1 calc R
C443 C 0.7955(2) 0.34863(10) 0.4350(3) 0.0766(12) Uani 1 1 d .
H443 H 0.8577 0.3637 0.4438 0.092 Uiso 1 1 calc R
C442 C 0.7937(2) 0.30504(10) 0.4135(3) 0.0792(12) Uani 1 1 d .
H442 H 0.8549 0.2910 0.4071 0.095 Uiso 1 1 calc R
C3 C 0.77578(17) -0.06974(8) 0.32365(13) 0.0336(5) Uani 1 1 d .
C31 C 0.80156(17) -0.11363(7) 0.34913(13) 0.0316(5) Uani 1 1 d .
C32 C 0.80105(17) -0.12654(7) 0.42850(13) 0.0317(5) Uani 1 1 d .
H32 H 0.7865 -0.1061 0.4677 0.038 Uiso 1 1 calc R
C33 C 0.82191(16) -0.16923(7) 0.44965(13) 0.0289(5) Uani 1 1 d .
H33 H 0.8215 -0.1781 0.5038 0.035 Uiso 1 1 calc R
C34 C 0.84361(15) -0.19978(7) 0.39293(12) 0.0261(4) Uani 1 1 d .
C35 C 0.84574(19) -0.18583(8) 0.31440(14) 0.0374(5) Uani 1 1 d .
H35 H 0.8621 -0.2060 0.2755 0.045 Uiso 1 1 calc R
C36 C 0.8245(2) -0.14327(8) 0.29204(14) 0.0391(6) Uani 1 1 d .
H36 H 0.8255 -0.1343 0.2380 0.047 Uiso 1 1 calc R
C341 C 0.86338(15) -0.24614(7) 0.41572(13) 0.0264(4) Uani 1 1 d .
C342 C 0.90948(16) -0.25746(7) 0.49273(13) 0.0298(5) Uani 1 1 d .
H342 H 0.9281 -0.2353 0.5316 0.036 Uiso 1 1 calc R
C343 C 0.92832(17) -0.30079(8) 0.51300(14) 0.0350(5) Uani 1 1 d .
H343 H 0.9601 -0.3081 0.5656 0.042 Uiso 1 1 calc R
C344 C 0.90137(17) -0.33344(8) 0.45742(15) 0.0373(5) Uani 1 1 d .
H344 H 0.9141 -0.3631 0.4717 0.045 Uiso 1 1 calc R
C345 C 0.85570(17) -0.32262(7) 0.38098(15) 0.0352(5) Uani 1 1 d .
H345 H 0.8370 -0.3449 0.3425 0.042 Uiso 1 1 calc R
C346 C 0.83706(16) -0.27955(7) 0.36005(14) 0.0315(5) Uani 1 1 d .
H346 H 0.8059 -0.2725 0.3071 0.038 Uiso 1 1 calc R
C11 C 0.58359(16) 0.00253(7) 0.15731(13) 0.0289(5) Uani 1 1 d .
C12 C 0.52405(18) 0.03526(7) 0.12012(14) 0.0326(5) Uani 1 1 d .
C13 C 0.43206(18) 0.02879(8) 0.07378(14) 0.0352(5) Uani 1 1 d .
C14 C 0.39473(17) -0.01261(9) 0.06397(14) 0.0378(6) Uani 1 1 d .
C15 C 0.45055(18) -0.04648(8) 0.10045(15) 0.0372(5) Uani 1 1 d .
C16 C 0.54246(17) -0.03815(7) 0.14517(14) 0.0323(5) Uani 1 1 d .
C21 C 0.84819(16) 0.02524(7) 0.17071(13) 0.0300(5) Uani 1 1 d .
C22 C 0.90463(18) -0.00913(8) 0.14877(14) 0.0357(5) Uani 1 1 d .
C23 C 0.98850(19) -0.00474(10) 0.11216(15) 0.0452(7) Uani 1 1 d .
C24 C 1.02132(18) 0.03609(11) 0.09678(15) 0.0491(7) Uani 1 1 d .
C25 C 0.9684(2) 0.07166(9) 0.11659(16) 0.0463(7) Uani 1 1 d .
C26 C 0.88414(18) 0.06536(8) 0.15243(14) 0.0366(5) Uani 1 1 d .
C54 C 0.0000 0.18952(11) 0.2500 0.0370(8) Uani 1 2 d S
H54 H 0.0000 0.1586 0.2500 0.044 Uiso 1 2 calc SR
C53 C -0.07577(18) 0.21228(8) 0.20408(15) 0.0402(6) Uani 1 1 d .
H53 H -0.1280 0.1969 0.1716 0.048 Uiso 1 1 calc R
C52 C -0.07635(18) 0.25721(8) 0.20491(14) 0.0394(6) Uani 1 1 d .
H52 H -0.1302 0.2723 0.1739 0.047 Uiso 1 1 calc R
C51 C 0.0000 0.28086(11) 0.2500 0.0359(7) Uani 1 2 d S
C5 C 0.0000 0.32991(12) 0.2500 0.0539(10) Uani 1 2 d S
H5C H -0.0113 0.3406 0.1944 0.065 Uiso 0.50 1 d PR
H5A H 0.0648 0.3406 0.2770 0.065 Uiso 0.50 1 d PR
H5B H -0.0536 0.3406 0.2786 0.065 Uiso 0.50 1 d PR
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0030 0.0020 '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'
F F 0.0170 0.0100 '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'
Zn Zn 0.2840 1.4300 '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
_geom_angle_site_symmetry_3
C11 Zn C21 128.17(9) . .
C11 Zn N4 107.10(9) . .
C21 Zn N4 106.22(8) . .
C11 Zn N3 107.11(9) . .
C21 Zn N3 105.44(9) . .
N4 Zn N3 99.11(8) . .
C4 N4 Zn 157.67(19) . .
C3 N3 Zn 157.3(2) . .
N4 C4 C41 177.0(2) . .
C42 C41 C46 118.8(2) . .
C42 C41 C4 119.7(2) . .
C46 C41 C4 121.5(2) . .
C41 C46 C45 120.0(2) . .
C41 C46 H46 120.0 . .
C45 C46 H46 120.0 . .
C46 C45 C44 122.2(2) . .
C46 C45 H45 118.9 . .
C44 C45 H45 118.9 . .
C43 C44 C45 116.3(2) . .
C43 C44 C441 121.78(19) . .
C45 C44 C441 121.9(2) . .
C42 C43 C44 122.1(2) . .
C42 C43 H43 118.9 . .
C44 C43 H43 118.9 . .
C41 C42 C43 120.6(2) . .
C41 C42 H42 119.7 . .
C43 C42 H42 119.7 . .
C446 C441 C442 116.2(2) . .
C446 C441 C44 122.1(2) . .
C442 C441 C44 121.7(2) . .
C441 C446 C445 121.9(2) . .
C441 C446 H446 119.1 . .
C445 C446 H446 119.1 . .
C444 C445 C446 120.6(3) . .
C444 C445 H445 119.7 . .
C446 C445 H445 119.7 . .
C443 C444 C445 118.4(2) . .
C443 C444 H444 120.8 . .
C445 C444 H444 120.8 . .
C444 C443 C442 120.9(3) . .
C444 C443 H443 119.6 . .
C442 C443 H443 119.6 . .
C441 C442 C443 122.0(3) . .
C441 C442 H442 119.0 . .
C443 C442 H442 119.0 . .
N3 C3 C31 177.7(3) . .
C36 C31 C32 120.5(2) . .
C36 C31 C3 118.4(2) . .
C32 C31 C3 121.1(2) . .
C33 C32 C31 119.3(2) . .
C33 C32 H32 120.4 . .
C31 C32 H32 120.4 . .
C32 C33 C34 121.2(2) . .
C32 C33 H33 119.4 . .
C34 C33 H33 119.4 . .
C35 C34 C33 118.3(2) . .
C35 C34 C341 120.7(2) . .
C33 C34 C341 120.94(19) . .
C36 C35 C34 121.2(2) . .
C36 C35 H35 119.4 . .
C34 C35 H35 119.4 . .
C35 C36 C31 119.4(2) . .
C35 C36 H36 120.3 . .
C31 C36 H36 120.3 . .
C342 C341 C346 118.2(2) . .
C342 C341 C34 121.05(19) . .
C346 C341 C34 120.78(18) . .
C343 C342 C341 120.5(2) . .
C343 C342 H342 119.8 . .
C341 C342 H342 119.8 . .
C344 C343 C342 120.6(2) . .
C344 C343 H343 119.7 . .
C342 C343 H343 119.7 . .
C345 C344 C343 119.4(2) . .
C345 C344 H344 120.3 . .
C343 C344 H344 120.3 . .
C344 C345 C346 120.4(2) . .
C344 C345 H345 119.8 . .
C346 C345 H345 119.8 . .
C345 C346 C341 120.9(2) . .
C345 C346 H346 119.6 . .
C341 C346 H346 119.6 . .
C16 C11 C12 113.7(2) . .
C16 C11 Zn 124.50(17) . .
C12 C11 Zn 121.68(17) . .
F12 C12 C13 116.3(2) . .
F12 C12 C11 119.1(2) . .
C13 C12 C11 124.5(2) . .
F13 C13 C14 119.9(2) . .
F13 C13 C12 121.0(2) . .
C14 C13 C12 119.1(2) . .
F14 C14 C13 120.8(2) . .
F14 C14 C15 120.4(2) . .
C13 C14 C15 118.8(2) . .
F15 C15 C16 121.2(2) . .
F15 C15 C14 119.3(2) . .
C16 C15 C14 119.5(2) . .
F16 C16 C11 119.9(2) . .
F16 C16 C15 115.81(19) . .
C11 C16 C15 124.3(2) . .
C26 C21 C22 113.5(2) . .
C26 C21 Zn 125.52(17) . .
C22 C21 Zn 120.81(17) . .
F22 C22 C23 116.4(2) . .
F22 C22 C21 119.0(2) . .
C23 C22 C21 124.5(2) . .
F23 C23 C24 120.1(3) . .
F23 C23 C22 120.8(3) . .
C24 C23 C22 119.1(2) . .
F24 C24 C23 120.5(3) . .
F24 C24 C25 120.1(3) . .
C23 C24 C25 119.4(2) . .
F25 C25 C24 120.0(2) . .
F25 C25 C26 120.8(3) . .
C24 C25 C26 119.1(3) . .
F26 C26 C21 119.4(2) . .
F26 C26 C25 116.2(2) . .
C21 C26 C25 124.4(2) . .
C53 C54 C53 119.0(3) . 2
C53 C54 H54 120.5 . .
C53 C54 H54 120.5 2 .
C54 C53 C52 120.5(2) . .
C54 C53 H53 119.8 . .
C52 C53 H53 119.8 . .
C53 C52 C51 121.5(2) . .
C53 C52 H52 119.2 . .
C51 C52 H52 119.2 . .
C52 C51 C52 117.0(3) 2 .
C52 C51 C5 121.51(16) 2 .
C52 C51 C5 121.51(16) . .
C51 C5 H5C 109.5 . .
C51 C5 H5A 109.5 . .
H5C C5 H5A 109.4 . .
C51 C5 H5B 109.5 . .
H5C C5 H5B 109.4 . .
H5A C5 H5B 109.4 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn C11 2.005(2) .
Zn C21 2.007(2) .
Zn N4 2.090(2) .
Zn N3 2.093(2) .
F12 C12 1.368(3) .
F13 C13 1.351(3) .
F14 C14 1.342(3) .
F15 C15 1.350(3) .
F16 C16 1.360(3) .
F22 C22 1.359(3) .
F23 C23 1.353(3) .
F24 C24 1.350(3) .
F25 C25 1.358(3) .
F26 C26 1.371(3) .
N4 C4 1.146(3) .
N3 C3 1.141(3) .
C4 C41 1.428(3) .
C41 C42 1.368(3) .
C41 C46 1.371(4) .
C46 C45 1.380(4) .
C46 H46 0.9500 .
C45 C44 1.380(3) .
C45 H45 0.9500 .
C44 C43 1.377(3) .
C44 C441 1.482(3) .
C43 C42 1.372(3) .
C43 H43 0.9500 .
C42 H42 0.9500 .
C441 C446 1.366(3) .
C441 C442 1.369(3) .
C446 C445 1.388(4) .
C446 H446 0.9500 .
C445 C444 1.360(4) .
C445 H445 0.9500 .
C444 C443 1.348(4) .
C444 H444 0.9500 .
C443 C442 1.386(4) .
C443 H443 0.9500 .
C442 H442 0.9500 .
C3 C31 1.441(3) .
C31 C36 1.390(3) .
C31 C32 1.392(3) .
C32 C33 1.376(3) .
C32 H32 0.9500 .
C33 C34 1.398(3) .
C33 H33 0.9500 .
C34 C35 1.391(3) .
C34 C341 1.488(3) .
C35 C36 1.378(3) .
C35 H35 0.9500 .
C36 H36 0.9500 .
C341 C342 1.394(3) .
C341 C346 1.398(3) .
C342 C343 1.388(3) .
C342 H342 0.9500 .
C343 C344 1.382(3) .
C343 H343 0.9500 .
C344 C345 1.380(3) .
C344 H344 0.9500 .
C345 C346 1.382(3) .
C345 H345 0.9500 .
C346 H346 0.9500 .
C11 C16 1.370(3) .
C11 C12 1.377(3) .
C12 C13 1.378(3) .
C13 C14 1.369(4) .
C14 C15 1.374(3) .
C15 C16 1.375(3) .
C21 C26 1.375(3) .
C21 C22 1.383(3) .
C22 C23 1.371(4) .
C23 C24 1.367(4) .
C24 C25 1.372(4) .
C25 C26 1.375(4) .
C54 C53 1.377(3) .
C54 C53 1.377(3) 2
C54 H54 0.9500 .
C53 C52 1.380(4) .
C53 H53 0.9500 .
C52 C51 1.390(3) .
C52 H52 0.9500 .
C51 C52 1.390(3) 2
C51 C5 1.507(5) .
C5 H5C 0.9802 .
C5 H5A 0.9796 .
C5 H5B 0.9809 .
