#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/42/4114288.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_4114288
loop_
_publ_author_name
'Jian-Ping Lang'
'Qing-Feng Xu'
'Zhong-Ning Chen'
'Brendan F. Abrahams'
_publ_contact_author_email       jplang@suda.edu.cn
_publ_contact_author_fax         86-512-65224783
_publ_contact_author_phone       86-512-65213506
_publ_section_title
;
 Assembly of a Supramolecular Cube, [(Cp*WS3Cu3)8Cl8(CN)12Li4] from a
 Preformed Incomplete Cubane-like Compound [PPh4][Cp*WS3(CuCN)3]
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12682
_journal_page_last               12683
_journal_paper_doi               10.1021/ja036995d
_journal_volume                  125
_journal_year                    2003
_chemical_formula_moiety         'C124 H193 Cl8 Cu24 Li6 N18 O8.50 S24 W8 '
_chemical_formula_sum            'C124 H193 Cl8 Cu24 Li6 N18 O8.5 S24 W8'
_chemical_formula_weight         6162.62
_space_group_IT_number           87
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      87
_symmetry_space_group_name_Hall  '-I 4'
_symmetry_space_group_name_H-M   'I 4/m'
_audit_creation_date             2003-08-25
_audit_creation_method           'by CrystalStructure v3.16'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.131(3)
_cell_length_b                   17.131(3)
_cell_length_c                   33.136(9)
_cell_measurement_reflns_used    4050
_cell_measurement_temperature    193.1
_cell_measurement_theta_max      22.5
_cell_measurement_theta_min      3.2
_cell_volume                     9724(4)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.16'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    'DIRDIF99 (PATTY)'
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.9954
_diffrn_measured_fraction_theta_max 0.9954
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.138
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21522
_diffrn_reflns_theta_full        22.46
_diffrn_reflns_theta_max         22.46
_exptl_absorpt_coefficient_mu    7.688
_exptl_absorpt_correction_T_max  0.464
_exptl_absorpt_correction_T_min  0.200
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.105
_exptl_crystal_description       prism
_exptl_crystal_F_000             5914.00
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.47
_refine_diff_density_min         -1.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     146
_refine_ls_number_reflns         1316
_refine_ls_R_factor_gt           0.0630
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 1/[0.0001Fo² + 1.0000σ²(Fo) + 0.5000]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0720
_reflns_number_gt                1316
_reflns_number_total             3222
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ja036995dsi20030901_092445.cif
_cod_data_source_block           '__L021112a'
_cod_original_cell_volume        9723.8(36)
_cod_original_sg_symbol_H-M      'I 4/m '
_cod_original_formula_sum        'C124 H193 Cl8 Cu24 Li6 N18 O8.50 S24 W8 '
_cod_database_code               4114288
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
x+1/2,y+1/2,z+1/2
-x+1/2,-y+1/2,-z+1/2
-y,x,z
y,-x,-z
-y+1/2,x+1/2,z+1/2
y+1/2,-x+1/2,-z+1/2
-x,-y,z
x,y,-z
-x+1/2,-y+1/2,z+1/2
x+1/2,y+1/2,-z+1/2
y,-x,z
-y,x,-z
y+1/2,-x+1/2,z+1/2
-y+1/2,x+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
W(1) W 0.31550(8) 0.12617(8) 0.14542(4) 0.0407(5) Uani 1.00 1 d .
Cu(1) Cu 0.4526(3) 0.1965(3) 0.1521(2) 0.057(2) Uani 1.00 1 d .
Cu(2) Cu 0.2927(3) 0.2792(3) 0.1515(2) 0.060(2) Uani 1.00 1 d .
Cu(3) Cu 0.3532(3) 0.1883(3) 0.0740(1) 0.067(2) Uani 1.00 1 d .
Cl(1) Cl 0.4196(11) 0.3370(10) 0.0962(5) 0.031(5) Uiso 0.60 1 d P
Cl(2) Cl 0.466(3) 0.339(3) 0.093(1) 0.036(12) Uiso 0.20 1 d P
Cl(3) Cl 0.414(2) 0.306(2) 0.1028(12) 0.016(12) Uiso 0.20 1 d P
S(1) S 0.4236(6) 0.1005(6) 0.1091(3) 0.053(3) Uani 1.00 1 d .
S(2) S 0.2390(6) 0.2008(6) 0.1054(3) 0.054(3) Uani 1.00 1 d .
S(3) S 0.3551(6) 0.2066(7) 0.1971(3) 0.053(3) Uani 1.00 1 d .
N(1) N 0.5586(8) 0.2298(8) 0.1589(8) 0.048(10) Uiso 0.50 1 d P
N(2) N 0.2547(8) 0.3801(8) 0.1596(8) 0.054(10) Uiso 0.50 1 d P
N(3) N 0.3603(8) 0.1989(8) 0.0165(8) 0.073(12) Uiso 0.50 1 d P
N(4) N 0.0000 0.0000 0.2792 0.08(3) Uiso 0.50 1 d P
N(4') N 0.0000 0.0000 0.2435 0.09(3) Uiso 0.50 1 d P
C(1) C 0.5585(8) 0.2298(8) 0.1589(8) 0.048(10) Uiso 0.50 1 d P
C(2) C 0.2548(8) 0.3802(8) 0.1596(8) 0.054(10) Uiso 0.50 1 d P
C(3) C 0.3603(8) 0.1988(8) 0.0164(8) 0.073(12) Uiso 0.50 1 d P
C(4) C 0.295(2) -0.011(2) 0.1377(12) 0.052(11) Uiso 1.00 1 d .
C(5) C 0.320(2) 0.006(2) 0.1785(13) 0.061(12) Uiso 1.00 1 d .
C(6) C 0.260(2) 0.048(2) 0.1983(12) 0.049(11) Uiso 1.00 1 d .
C(7) C 0.200(2) 0.063(2) 0.1691(13) 0.061(12) Uiso 1.00 1 d .
C(8) C 0.222(2) 0.023(2) 0.1333(12) 0.046(10) Uiso 1.00 1 d .
C(9) C 0.336(3) -0.066(3) 0.115(2) 0.09(2) Uiso 1.00 1 d .
C(10) C 0.388(3) -0.025(3) 0.2026(13) 0.09(2) Uiso 1.00 1 d .
C(11) C 0.255(3) 0.067(3) 0.240(1) 0.09(2) Uiso 1.00 1 d .
C(12) C 0.124(3) 0.103(3) 0.176(2) 0.11(2) Uiso 1.00 1 d .
C(13) C 0.177(3) 0.018(3) 0.096(2) 0.12(2) Uiso 1.00 1 d .
C(14) C 0.0000 0.0000 0.2435 0.09(3) Uiso 0.50 1 d P
C(14') C 0.0000 0.0000 0.2792 0.08(3) Uiso 0.50 1 d P
Li(1) Li 0.0000 0.0000 0.053(5) 0.07(4) Uiso 1.00 1 d .
Li(2) Li 0.447(5) 0.387(5) 0.0000 0.05(3) Uiso 1.00 1 d .
H(1) H 0.337(3) -0.117(3) 0.126(2) 0.11(2) Uiso 1.00 1 c .
H(2) H 0.307(3) -0.068(3) 0.090(2) 0.11(2) Uiso 1.00 1 c .
H(3) H 0.387(3) -0.048(3) 0.110(2) 0.11(2) Uiso 1.00 1 c .
H(4) H 0.371(3) -0.061(3) 0.2228(13) 0.10(2) Uiso 1.00 1 c .
H(5) H 0.421(3) -0.051(3) 0.1840(13) 0.10(2) Uiso 1.00 1 c .
H(6) H 0.416(3) 0.017(3) 0.2150(13) 0.10(2) Uiso 1.00 1 c .
H(7) H 0.302(3) 0.051(3) 0.253(1) 0.11(2) Uiso 1.00 1 c .
H(8) H 0.248(3) 0.121(3) 0.243(1) 0.11(2) Uiso 1.00 1 c .
H(9) H 0.213(3) 0.040(3) 0.252(1) 0.11(2) Uiso 1.00 1 c .
H(10) H 0.136(3) 0.155(3) 0.183(2) 0.13(2) Uiso 1.00 1 c .
H(11) H 0.095(3) 0.104(3) 0.151(2) 0.13(2) Uiso 1.00 1 c .
H(12) H 0.095(3) 0.078(3) 0.196(2) 0.13(2) Uiso 1.00 1 c .
H(13) H 0.130(3) 0.046(3) 0.099(2) 0.14(2) Uiso 1.00 1 c .
H(14) H 0.205(3) 0.039(3) 0.074(2) 0.14(2) Uiso 1.00 1 c .
H(15) H 0.165(3) -0.035(3) 0.090(2) 0.14(2) Uiso 1.00 1 c .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Cl Cl 0.148 0.159
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cu Cu 0.320 1.265
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Li Li 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
S S 0.125 0.123
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
W W -0.849 6.872
;
International Tables for Crystallography
(1992, 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_publ_flag
Cu(1) W(1) Cu(2) 71.1(2) yes
Cu(1) W(1) Cu(3) 71.3(2) yes
Cu(1) W(1) S(1) 53.4(3) yes
Cu(1) W(1) S(2) 107.8(3) yes
Cu(1) W(1) S(3) 53.4(3) yes
Cu(1) W(1) C(4) 125.7(9) yes
Cu(1) W(1) C(5) 109.6(10) yes
Cu(1) W(1) C(6) 122.9(10) yes
Cu(1) W(1) C(7) 156.0(10) yes
Cu(1) W(1) C(8) 159.2(9) yes
Cu(2) W(1) Cu(3) 73.1(2) yes
Cu(2) W(1) S(1) 110.7(3) yes
Cu(2) W(1) S(2) 53.2(3) yes
Cu(2) W(1) S(3) 52.9(3) yes
Cu(2) W(1) C(4) 163.2(9) yes
Cu(2) W(1) C(5) 147.0(10) yes
Cu(2) W(1) C(6) 115.7(9) yes
Cu(2) W(1) C(7) 107.4(10) yes
Cu(2) W(1) C(8) 129.3(9) yes
Cu(3) W(1) S(1) 53.6(3) yes
Cu(3) W(1) S(2) 52.8(3) yes
Cu(3) W(1) S(3) 110.5(3) yes
Cu(3) W(1) C(4) 109.3(10) yes
Cu(3) W(1) C(5) 139.5(10) yes
Cu(3) W(1) C(6) 164.5(9) yes
Cu(3) W(1) C(7) 132.1(10) yes
Cu(3) W(1) C(8) 107.7(9) yes
S(1) W(1) S(2) 105.9(4) yes
S(1) W(1) S(3) 105.8(4) yes
S(1) W(1) C(4) 82.5(9) yes
S(1) W(1) C(5) 93.1(10) yes
S(1) W(1) C(6) 127.5(10) yes
S(1) W(1) C(7) 140.3(10) yes
S(1) W(1) C(8) 108.5(9) yes
S(2) W(1) S(3) 105.6(4) yes
S(2) W(1) C(4) 114.2(10) yes
S(2) W(1) C(5) 142.4(10) yes
S(2) W(1) C(6) 120.8(10) yes
S(2) W(1) C(7) 88.1(10) yes
S(2) W(1) C(8) 85.9(9) yes
S(3) W(1) C(4) 135.4(10) yes
S(3) W(1) C(5) 99.8(11) yes
S(3) W(1) C(6) 84.6(10) yes
S(3) W(1) C(7) 105.7(10) yes
S(3) W(1) C(8) 139.1(9) yes
C(4) W(1) C(5) 35.6(14) yes
C(4) W(1) C(6) 58.4(13) yes
C(4) W(1) C(7) 58.1(13) yes
C(4) W(1) C(8) 33.9(12) yes
C(5) W(1) C(6) 34.7(14) yes
C(5) W(1) C(7) 58.1(14) yes
C(5) W(1) C(8) 57.0(13) yes
C(6) W(1) C(7) 34.9(14) yes
C(6) W(1) C(8) 56.8(13) yes
C(7) W(1) C(8) 34.3(13) yes
Cl(3) Cu(1) S(1) 94.2(10) yes
Cl(3) Cu(1) S(3) 100.1(10) yes
Cl(3) Cu(1) N(1) 95.7(11) yes
Cl(3) Cu(1) C(1) 95.7(11) yes
Cl(3) Cu(1) W(1) 92.9(9) yes
S(1) Cu(1) S(3) 108.4(4) yes
S(1) Cu(1) N(1) 120.3(7) yes
S(1) Cu(1) C(1) 120.3(7) yes
S(1) Cu(1) W(1) 54.2(3) yes
S(3) Cu(1) N(1) 127.1(8) yes
S(3) Cu(1) C(1) 127.1(8) yes
S(3) Cu(1) W(1) 55.3(3) yes
N(1) Cu(1) C(1) 0.0(12) yes
N(1) Cu(1) W(1) 170.2(5) yes
C(1) Cu(1) W(1) 170.2(5) yes
S(2) Cu(2) S(3) 109.0(4) yes
S(2) Cu(2) N(2) 120.8(8) yes
S(2) Cu(2) C(2) 120.8(8) yes
S(2) Cu(2) W(1) 54.2(3) yes
S(3) Cu(2) N(2) 125.9(9) yes
S(3) Cu(2) C(2) 125.9(9) yes
S(3) Cu(2) W(1) 55.3(3) yes
N(2) Cu(2) C(2) 0.0(12) yes
N(2) Cu(2) W(1) 167.3(6) yes
C(2) Cu(2) W(1) 167.4(6) yes
Cl(3) Cu(3) S(1) 96.7(10) yes
Cl(3) Cu(3) S(2) 96.5(10) yes
Cl(3) Cu(3) N(3) 106.4(11) yes
Cl(3) Cu(3) C(3) 106.4(11) yes
Cl(3) Cu(3) W(1) 94.8(10) yes
S(1) Cu(3) S(2) 107.1(4) yes
S(1) Cu(3) N(3) 122.9(6) yes
S(1) Cu(3) C(3) 122.8(6) yes
S(1) Cu(3) W(1) 53.6(3) yes
S(2) Cu(3) N(3) 120.8(6) yes
S(2) Cu(3) C(3) 120.8(6) yes
S(2) Cu(3) W(1) 54.0(3) yes
N(3) Cu(3) C(3) 0.0(8) yes
N(3) Cu(3) W(1) 158.8(5) yes
C(3) Cu(3) W(1) 158.8(5) yes
Cl(2) Cl(1) Cl(3) 103.7(56) yes
Cl(3) Cl(2) Cl(1) 31.1(31) yes
Cu(1) Cl(3) Cu(3) 76.2(12) yes
Cu(1) Cl(3) Cl(1) 149.6(48) yes
Cu(1) Cl(3) Cl(2) 110.7(36) yes
Cu(3) Cl(3) Cl(1) 132.0(49) yes
Cu(3) Cl(3) Cl(2) 130.4(37) yes
Cl(2) Cl(3) Cl(1) 45.1(41) yes
Cu(1) S(1) W(1) 72.4(3) yes
Cu(1) S(1) Cu(3) 87.6(4) yes
Cu(3) S(1) W(1) 72.8(3) yes
Cu(2) S(2) W(1) 72.5(3) yes
Cu(2) S(2) Cu(3) 90.9(4) yes
Cu(3) S(2) W(1) 73.2(3) yes
Cu(1) S(3) W(1) 71.3(3) yes
Cu(1) S(3) Cu(2) 87.1(4) yes
Cu(2) S(3) W(1) 71.8(3) yes
Cu(1) N(1) C(1) 29.5(18) yes
Cu(2) N(2) C(2) 110.5(11) yes
Cu(3) N(3) C(3) 138.8(16) yes
Cu(1) C(1) N(1) 150.5(18) yes
Cu(2) C(2) N(2) 69.4(11) yes
Cu(3) C(3) N(3) 41.1(16) yes
C(5) C(4) C(8) 105.7(33) yes
C(5) C(4) C(9) 120.3(36) yes
C(5) C(4) W(1) 70.3(21) yes
C(8) C(4) C(9) 132.2(38) yes
C(8) C(4) W(1) 74.4(21) yes
C(9) C(4) W(1) 130.9(29) yes
C(6) C(5) C(10) 119.7(38) yes
C(6) C(5) W(1) 75.1(23) yes
C(10) C(5) W(1) 125.4(28) yes
C(10) C(5) C(4) 130.2(36) yes
C(4) C(5) C(6) 109.3(34) yes
C(4) C(5) W(1) 74.1(22) yes
C(7) C(6) C(11) 125.4(36) yes
C(7) C(6) W(1) 72.3(23) yes
C(11) C(6) W(1) 127.8(28) yes
C(11) C(6) C(5) 127.0(38) yes
C(5) C(6) C(7) 107.2(35) yes
C(5) C(6) W(1) 70.1(23) yes
C(8) C(7) C(12) 125.1(39) yes
C(8) C(7) W(1) 73.9(22) yes
C(12) C(7) W(1) 124.3(29) yes
C(12) C(7) C(6) 127.7(40) yes
C(6) C(7) C(8) 106.9(34) yes
C(6) C(7) W(1) 72.8(23) yes
C(13) C(8) W(1) 122.4(29) yes
C(13) C(8) C(4) 122.3(37) yes
C(13) C(8) C(7) 127.0(36) yes
C(4) C(8) W(1) 71.7(21) yes
C(4) C(8) C(7) 110.7(34) yes
C(7) C(8) W(1) 71.8(22) yes
H(1) C(9) H(2) 109.5(61) no
H(1) C(9) H(3) 109.5(59) no
H(1) C(9) C(4) 114.9(53) no
H(2) C(9) H(3) 109.5(61) no
H(2) C(9) C(4) 103.6(48) no
H(3) C(9) C(4) 109.8(50) no
H(4) C(10) H(5) 109.5(56) no
H(4) C(10) H(6) 109.5(58) no
H(4) C(10) C(5) 111.3(47) no
H(5) C(10) H(6) 109.5(57) no
H(5) C(10) C(5) 106.4(47) no
H(6) C(10) C(5) 110.7(47) no
H(7) C(11) H(8) 109.5(57) no
H(7) C(11) H(9) 109.5(58) no
H(7) C(11) C(6) 109.6(48) no
H(8) C(11) H(9) 109.5(57) no
H(8) C(11) C(6) 109.1(48) no
H(9) C(11) C(6) 109.8(49) no
H(10) C(12) H(11) 109.5(66) no
H(10) C(12) H(12) 109.5(70) no
H(10) C(12) C(7) 106.5(49) no
H(11) C(12) H(12) 109.5(63) no
H(11) C(12) C(7) 110.1(55) no
H(12) C(12) C(7) 111.7(52) no
H(13) C(13) H(14) 109.5(69) no
H(13) C(13) H(15) 109.5(66) no
H(13) C(13) C(8) 107.8(56) no
H(14) C(13) H(15) 109.5(70) no
H(14) C(13) C(8) 111.4(54) no
H(15) C(13) C(8) 109.3(55) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
W(1) Cu(1) 2.648(5) yes
W(1) Cu(2) 2.658(5) yes
W(1) Cu(3) 2.675(5) yes
W(1) S(1) 2.252(10) yes
W(1) S(2) 2.261(10) yes
W(1) S(3) 2.301(10) yes
W(1) C(4) 2.38(4) yes
W(1) C(5) 2.33(4) yes
W(1) C(6) 2.40(4) yes
W(1) C(7) 2.39(4) yes
W(1) C(8) 2.42(4) yes
Cu(1) Cl(3) 2.57(4) yes
Cu(1) S(1) 2.231(11) yes
Cu(1) S(3) 2.245(11) yes
Cu(1) N(1) 1.92(2) yes
Cu(1) C(1) 1.92(2) yes
Cu(2) S(2) 2.232(11) yes
Cu(2) S(3) 2.231(11) yes
Cu(2) N(2) 1.87(2) yes
Cu(2) C(2) 1.87(2) yes
Cu(3) Cl(3) 2.46(4) yes
Cu(3) S(1) 2.253(11) yes
Cu(3) S(2) 2.226(12) yes
Cu(3) N(3) 1.92(3) yes
Cu(3) C(3) 1.92(3) yes
Cl(1) Cl(2) 0.80(5) yes
Cl(1) Cl(3) 0.59(5) yes
Cl(2) Cl(3) 1.10(6) yes
N(1) C(1) 0.00(4) yes
N(2) C(2) 0.00(5) yes
N(3) C(3) 0.00(4) yes
N(4) N(4') 1.2(4) yes
N(4) C(14) 1.2(4) yes
N(4') C(14') 1.2(4) yes
C(4) C(5) 1.44(6) yes
C(4) C(8) 1.40(5) yes
C(4) C(9) 1.40(6) yes
C(5) C(6) 1.41(6) yes
C(5) C(10) 1.52(6) yes
C(6) C(7) 1.44(6) yes
C(6) C(11) 1.43(6) yes
C(7) C(8) 1.42(6) yes
C(7) C(12) 1.48(6) yes
C(8) C(13) 1.47(7) yes
C(9) H(1) 0.95(7) no
C(9) H(2) 0.95(7) no
C(9) H(3) 0.95(6) no
C(10) H(4) 0.95(6) no
C(10) H(5) 0.95(6) no
C(10) H(6) 0.95(6) no
C(11) H(7) 0.95(6) no
C(11) H(8) 0.95(6) no
C(11) H(9) 0.95(6) no
C(12) H(10) 0.95(7) no
C(12) H(11) 0.95(8) no
C(12) H(12) 0.95(7) no
C(13) H(13) 0.95(7) no
C(13) H(14) 0.95(8) no
C(13) H(15) 0.95(7) no
C(14) C(14') 1.2(4) yes
