#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/38/7003828.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_7003828
loop_
_publ_author_name
'Karasawa, Satoru'
'Yoshihara, Daisuke'
'Watanabe, Natsuki'
'Nakano, Motohiro'
'Koga, Noboru'
_publ_section_title
;
 Formation of monometallic single-molecule magnets with an Stotal value
 of 3/2 in diluted frozen solution
;
_journal_issue                   11
_journal_name_full               'Dalton Transactions'
_journal_page_first              1418
_journal_page_last               1420
_journal_paper_doi               10.1039/b800087p
_journal_year                    2008
_chemical_formula_moiety         'C27 H32 Co N8 O S2 '
_chemical_formula_sum            'C27 H32 Co N8 O S2'
_chemical_formula_weight         607.66
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                115.1366(17)
_cell_angle_beta                 90.7389(17)
_cell_angle_gamma                113.5048(18)
_cell_formula_units_Z            2
_cell_length_a                   11.8634(7)
_cell_length_b                   12.1032(9)
_cell_length_c                   12.5051(8)
_cell_measurement_reflns_used    8341
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.1
_cell_volume                     1454.24(17)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.815
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.062
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9059
_diffrn_reflns_theta_full        27.70
_diffrn_reflns_theta_max         27.70
_exptl_absorpt_coefficient_mu    0.770
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.388
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             634.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.99
_refine_diff_density_min         -1.22
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.139
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     353
_refine_ls_number_reflns         5388
_refine_ls_R_factor_gt           0.0660
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0613P)²+7.3420P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2128
_reflns_number_gt                3724
_reflns_number_total             5388
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            b800087p.txt
_cod_data_source_block           '_[CoBAMP(NCS)2D1py]'
_cod_original_formula_sum        'C27 H32 Co N8 O S2 '
_cod_database_code               7003828
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 -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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Co(1) Co 0.39611(7) 0.07032(8) 0.78003(7) 0.0293(2) Uani 1.00 1 d . . .
S(1) S 0.59627(18) 0.43056(18) 0.67824(17) 0.0491(4) Uani 1.00 1 d . . .
S(2) S 0.12189(16) -0.26922(17) 0.88902(15) 0.0445(4) Uani 1.00 1 d . . .
O(1) O 0.0505(4) 0.3560(4) 0.8771(3) 0.0404(10) Uani 1.00 1 d . . .
N(1) N 0.2748(4) 0.1593(4) 0.8090(4) 0.0293(10) Uani 1.00 1 d . . .
N(2) N 0.4590(4) 0.2241(4) 0.9861(4) 0.0290(10) Uani 1.00 1 d . . .
N(3) N 0.2636(4) -0.0349(4) 0.5904(4) 0.0267(9) Uani 1.00 1 d . . .
N(4) N 0.5167(4) 0.2143(5) 0.7339(4) 0.0349(11) Uani 1.00 1 d . . .
N(5) N 0.2843(4) -0.0781(5) 0.8234(4) 0.0329(10) Uani 1.00 1 d . . .
N(6) N 0.5254(4) -0.0163(4) 0.7469(4) 0.0303(10) Uani 1.00 1 d . . .
N(7) N 0.9053(4) -0.0905(5) 0.7913(5) 0.0375(11) Uani 1.00 1 d . . .
N(8) N 0.9923(5) -0.0273(6) 0.8626(5) 0.0535(15) Uani 1.00 1 d . . .
C(1) C 0.2100(5) 0.1527(5) 0.7158(5) 0.0300(12) Uani 1.00 1 d . . .
C(2) C 0.1321(5) 0.2149(6) 0.7311(5) 0.0340(12) Uani 1.00 1 d . . .
C(3) C 0.1238(5) 0.2910(6) 0.8492(5) 0.0344(13) Uani 1.00 1 d . . .
C(4) C 0.1936(5) 0.3009(6) 0.9466(5) 0.0353(13) Uani 1.00 1 d . . .
C(5) C 0.2668(5) 0.2324(5) 0.9220(5) 0.0316(12) Uani 1.00 1 d . . .
C(6) C 0.3402(5) 0.2271(6) 1.0179(5) 0.0323(12) Uani 1.00 1 d . . .
C(7) C 0.5494(6) 0.3636(6) 1.0120(5) 0.0376(13) Uani 1.00 1 d . . .
C(8) C 0.5113(6) 0.1838(6) 1.0630(5) 0.0386(14) Uani 1.00 1 d . . .
C(9) C 0.2338(5) 0.0741(6) 0.5938(5) 0.0344(13) Uani 1.00 1 d . . .
C(10) C 0.3237(5) -0.0774(6) 0.4863(5) 0.0349(13) Uani 1.00 1 d . . .
C(11) C 0.1471(5) -0.1515(6) 0.5761(5) 0.0382(14) Uani 1.00 1 d . . .
C(12) C -0.0277(5) 0.3444(6) 0.7797(5) 0.0379(13) Uani 1.00 1 d . . .
C(13) C -0.1124(5) 0.4066(6) 0.8332(6) 0.0410(14) Uani 1.00 1 d . . .
C(14) C 0.6476(5) 0.0650(5) 0.8074(5) 0.0309(12) Uani 1.00 1 d . . .
C(15) C 0.7375(5) 0.0188(5) 0.7942(5) 0.0333(12) Uani 1.00 1 d . . .
C(16) C 0.7073(5) -0.1175(5) 0.7161(5) 0.0307(12) Uani 1.00 1 d . . .
C(17) C 0.5810(5) -0.2019(6) 0.6530(5) 0.0335(12) Uani 1.00 1 d . . .
C(18) C 0.4965(5) -0.1480(5) 0.6711(5) 0.0308(12) Uani 1.00 1 d . . .
C(19) C 0.8014(5) -0.1694(6) 0.7042(5) 0.0336(12) Uani 1.00 1 d . . .
C(20) C 0.7984(5) -0.2965(5) 0.6061(5) 0.0319(12) Uani 1.00 1 d . . .
C(21) C 0.8670(5) -0.3554(6) 0.6344(5) 0.0344(13) Uani 1.00 1 d . . .
C(22) C 0.8706(6) -0.4685(6) 0.5430(6) 0.0447(16) Uani 1.00 1 d . . .
C(23) C 0.8073(6) -0.5253(6) 0.4250(6) 0.0475(16) Uani 1.00 1 d . . .
C(24) C 0.7378(6) -0.4687(6) 0.3987(6) 0.0436(15) Uani 1.00 1 d . . .
C(25) C 0.7336(6) -0.3535(6) 0.4889(5) 0.0408(14) Uani 1.00 1 d . . .
C(26) C 0.5500(5) 0.3043(6) 0.7109(5) 0.0310(12) Uani 1.00 1 d . . .
C(27) C 0.2174(5) -0.1578(6) 0.8511(5) 0.0320(12) Uani 1.00 1 d . . .
H(1) H 0.0863 0.2067 0.6649 0.041 Uiso 1.00 1 c R . .
H(2) H 0.1908 0.3523 1.0258 0.042 Uiso 1.00 1 c R . .
H(3) H 0.3591 0.3064 1.0953 0.039 Uiso 1.00 1 c R . .
H(4) H 0.2894 0.1463 1.0257 0.039 Uiso 1.00 1 c R . .
H(5) H 0.5326 0.4289 1.0781 0.045 Uiso 1.00 1 c R . .
H(6) H 0.5404 0.3750 0.9415 0.045 Uiso 1.00 1 c R . .
H(7) H 0.6337 0.3773 1.0332 0.045 Uiso 1.00 1 c R . .
H(8) H 0.4437 0.1222 1.0812 0.046 Uiso 1.00 1 c R . .
H(9) H 0.5639 0.2634 1.1369 0.046 Uiso 1.00 1 c R . .
H(10) H 0.5604 0.1394 1.0209 0.046 Uiso 1.00 1 c R . .
H(11) H 0.1596 0.0338 0.5311 0.041 Uiso 1.00 1 c R . .
H(12) H 0.3034 0.1367 0.5769 0.041 Uiso 1.00 1 c R . .
H(13) H 0.2599 -0.1508 0.4157 0.042 Uiso 1.00 1 c R . .
H(14) H 0.3815 -0.1073 0.5049 0.042 Uiso 1.00 1 c R . .
H(15) H 0.3684 -0.0016 0.4712 0.042 Uiso 1.00 1 c R . .
H(16) H -0.0771 0.2492 0.7210 0.045 Uiso 1.00 1 c R . .
H(17) H 0.0243 0.3916 0.7390 0.045 Uiso 1.00 1 c R . .
H(18) H -0.1309 0.4449 0.7860 0.049 Uiso 1.00 1 c R . .
H(19) H -0.0717 0.4772 0.9148 0.049 Uiso 1.00 1 c R . .
H(20) H -0.1894 0.3378 0.8333 0.049 Uiso 1.00 1 c R . .
H(21) H 0.6714 0.1564 0.8603 0.037 Uiso 1.00 1 c R . .
H(22) H 0.8198 0.0791 0.8379 0.040 Uiso 1.00 1 c R . .
H(23) H 0.5548 -0.2936 0.5994 0.040 Uiso 1.00 1 c R . .
H(24) H 0.4136 -0.2061 0.6283 0.037 Uiso 1.00 1 c R . .
H(25) H 0.9093 -0.3188 0.7135 0.041 Uiso 1.00 1 c R . .
H(26) H 0.9166 -0.5075 0.5612 0.054 Uiso 1.00 1 c R . .
H(27) H 0.8117 -0.6009 0.3642 0.057 Uiso 1.00 1 c R . .
H(28) H 0.6933 -0.5078 0.3199 0.052 Uiso 1.00 1 c R . .
H(29) H 0.6873 -0.3151 0.4701 0.049 Uiso 1.00 1 c R . .
H(30) H 0.1317 -0.1400 0.6545 0.046 Uiso 1.00 1 c R . .
H(31) H 0.1555 -0.2341 0.5339 0.046 Uiso 1.00 1 c R . .
H(32) H 0.0778 -0.1565 0.5306 0.046 Uiso 1.00 1 c R . .
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)
;
O O 0.011 0.006
;
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)
;
Co Co 0.349 0.972
;
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)
;
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
N(1) Co(1) N(2) 75.73(19) yes . . .
N(1) Co(1) N(3) 75.36(18) yes . . .
N(1) Co(1) N(4) 90.4(2) yes . . .
N(1) Co(1) N(5) 93.3(2) yes . . .
N(1) Co(1) N(6) 177.6(2) yes . . .
N(2) Co(1) N(3) 151.1(2) yes . . .
N(2) Co(1) N(4) 92.98(18) yes . . .
N(2) Co(1) N(5) 88.08(18) yes . . .
N(2) Co(1) N(6) 104.82(19) yes . . .
N(3) Co(1) N(4) 87.70(19) yes . . .
N(3) Co(1) N(5) 93.08(18) yes . . .
N(3) Co(1) N(6) 104.09(18) yes . . .
N(4) Co(1) N(5) 176.3(2) yes . . .
N(4) Co(1) N(6) 87.3(2) yes . . .
N(5) Co(1) N(6) 89.0(2) yes . . .
C(3) O(1) C(12) 118.7(4) yes . . .
Co(1) N(1) C(1) 120.5(3) yes . . .
Co(1) N(1) C(5) 120.2(4) yes . . .
C(1) N(1) C(5) 119.2(6) yes . . .
Co(1) N(2) C(6) 102.8(2) yes . . .
Co(1) N(2) C(7) 112.8(3) yes . . .
Co(1) N(2) C(8) 115.2(3) yes . . .
C(6) N(2) C(7) 108.0(5) yes . . .
C(6) N(2) C(8) 109.1(5) yes . . .
C(7) N(2) C(8) 108.6(4) yes . . .
Co(1) N(3) C(9) 102.8(2) yes . . .
Co(1) N(3) C(10) 114.3(3) yes . . .
Co(1) N(3) C(11) 111.2(4) yes . . .
C(9) N(3) C(10) 108.6(5) yes . . .
C(9) N(3) C(11) 109.5(5) yes . . .
C(10) N(3) C(11) 110.1(4) yes . . .
Co(1) N(4) C(26) 157.1(5) yes . . .
Co(1) N(5) C(27) 176.1(5) yes . . .
Co(1) N(6) C(14) 118.6(4) yes . . .
Co(1) N(6) C(18) 125.7(3) yes . . .
C(14) N(6) C(18) 115.7(6) yes . . .
N(8) N(7) C(19) 178.4(8) yes . . .
N(1) C(1) C(2) 122.6(5) yes . . .
N(1) C(1) C(9) 113.7(6) yes . . .
C(2) C(1) C(9) 123.6(6) yes . . .
C(1) C(2) C(3) 118.0(6) yes . . .
O(1) C(3) C(2) 124.2(6) yes . . .
O(1) C(3) C(4) 116.3(5) yes . . .
C(2) C(3) C(4) 119.5(7) yes . . .
C(3) C(4) C(5) 118.3(5) yes . . .
N(1) C(5) C(4) 122.4(6) yes . . .
N(1) C(5) C(6) 113.8(6) yes . . .
C(4) C(5) C(6) 123.7(5) yes . . .
N(2) C(6) C(5) 110.8(5) yes . . .
N(3) C(9) C(1) 111.8(6) yes . . .
O(1) C(12) C(13) 107.8(5) yes . . .
N(6) C(14) C(15) 123.1(5) yes . . .
C(14) C(15) C(16) 121.0(4) yes . . .
C(15) C(16) C(17) 116.0(6) yes . . .
C(15) C(16) C(19) 121.7(4) yes . . .
C(17) C(16) C(19) 122.3(5) yes . . .
C(16) C(17) C(18) 119.4(5) yes . . .
N(6) C(18) C(17) 124.7(4) yes . . .
N(7) C(19) C(16) 115.5(5) yes . . .
N(7) C(19) C(20) 115.4(6) yes . . .
C(16) C(19) C(20) 129.1(4) yes . . .
C(19) C(20) C(21) 118.4(5) yes . . .
C(19) C(20) C(25) 121.5(7) yes . . .
C(21) C(20) C(25) 120.0(6) yes . . .
C(20) C(21) C(22) 118.9(6) yes . . .
C(21) C(22) C(23) 121.5(8) yes . . .
C(22) C(23) C(24) 119.1(6) yes . . .
C(23) C(24) C(25) 120.6(6) yes . . .
C(20) C(25) C(24) 119.7(8) yes . . .
S(1) C(26) N(4) 179.8(6) yes . . .
S(2) C(27) N(5) 179.1(7) yes . . .
C(1) C(2) H(1) 121.0 no . . .
C(3) C(2) H(1) 121.0 no . . .
C(3) C(4) H(2) 120.9 no . . .
C(5) C(4) H(2) 120.9 no . . .
N(2) C(6) H(3) 109.5 no . . .
N(2) C(6) H(4) 109.5 no . . .
C(5) C(6) H(3) 109.5 no . . .
C(5) C(6) H(4) 109.5 no . . .
H(3) C(6) H(4) 108.1 no . . .
N(2) C(7) H(5) 109.5 no . . .
N(2) C(7) H(6) 109.5 no . . .
N(2) C(7) H(7) 109.5 no . . .
H(5) C(7) H(6) 109.5 no . . .
H(5) C(7) H(7) 109.5 no . . .
H(6) C(7) H(7) 109.5 no . . .
N(2) C(8) H(8) 109.5 no . . .
N(2) C(8) H(9) 109.5 no . . .
N(2) C(8) H(10) 109.5 no . . .
H(8) C(8) H(9) 109.5 no . . .
H(8) C(8) H(10) 109.5 no . . .
H(9) C(8) H(10) 109.5 no . . .
N(3) C(9) H(11) 109.3 no . . .
N(3) C(9) H(12) 109.2 no . . .
C(1) C(9) H(11) 109.3 no . . .
C(1) C(9) H(12) 109.2 no . . .
H(11) C(9) H(12) 107.9 no . . .
N(3) C(10) H(13) 109.5 no . . .
N(3) C(10) H(14) 109.5 no . . .
N(3) C(10) H(15) 109.5 no . . .
H(13) C(10) H(14) 109.5 no . . .
H(13) C(10) H(15) 109.5 no . . .
H(14) C(10) H(15) 109.5 no . . .
N(3) C(11) H(30) 109.5 no . . .
N(3) C(11) H(31) 109.5 no . . .
N(3) C(11) H(32) 109.5 no . . .
H(30) C(11) H(31) 109.5 no . . .
H(30) C(11) H(32) 109.5 no . . .
H(31) C(11) H(32) 109.5 no . . .
O(1) C(12) H(16) 110.2 no . . .
O(1) C(12) H(17) 110.1 no . . .
C(13) C(12) H(16) 110.2 no . . .
C(13) C(12) H(17) 110.2 no . . .
H(16) C(12) H(17) 108.5 no . . .
C(12) C(13) H(18) 109.5 no . . .
C(12) C(13) H(19) 109.5 no . . .
C(12) C(13) H(20) 109.5 no . . .
H(18) C(13) H(19) 109.5 no . . .
H(18) C(13) H(20) 109.5 no . . .
H(19) C(13) H(20) 109.5 no . . .
N(6) C(14) H(21) 118.4 no . . .
C(15) C(14) H(21) 118.4 no . . .
C(14) C(15) H(22) 119.5 no . . .
C(16) C(15) H(22) 119.5 no . . .
C(16) C(17) H(23) 120.3 no . . .
C(18) C(17) H(23) 120.3 no . . .
N(6) C(18) H(24) 117.7 no . . .
C(17) C(18) H(24) 117.7 no . . .
C(20) C(21) H(25) 120.5 no . . .
C(22) C(21) H(25) 120.6 no . . .
C(21) C(22) H(26) 119.2 no . . .
C(23) C(22) H(26) 119.3 no . . .
C(22) C(23) H(27) 120.4 no . . .
C(24) C(23) H(27) 120.4 no . . .
C(23) C(24) H(28) 119.7 no . . .
C(25) C(24) H(28) 119.7 no . . .
C(20) C(25) H(29) 120.1 no . . .
C(24) C(25) H(29) 120.1 no . . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Co(1) N(1) 2.069(6) yes . .
Co(1) N(2) 2.331(4) yes . .
Co(1) N(3) 2.336(4) yes . .
Co(1) N(4) 2.075(6) yes . .
Co(1) N(5) 2.055(6) yes . .
Co(1) N(6) 2.134(6) yes . .
S(1) C(26) 1.634(8) yes . .
S(2) C(27) 1.632(7) yes . .
O(1) C(3) 1.349(9) yes . .
O(1) C(12) 1.444(9) yes . .
N(1) C(1) 1.343(9) yes . .
N(1) C(5) 1.341(7) yes . .
N(2) C(6) 1.480(8) yes . .
N(2) C(7) 1.479(7) yes . .
N(2) C(8) 1.473(11) yes . .
N(3) C(9) 1.481(10) yes . .
N(3) C(10) 1.489(8) yes . .
N(3) C(11) 1.469(7) yes . .
N(4) C(26) 1.162(10) yes . .
N(5) C(27) 1.167(8) yes . .
N(6) C(14) 1.358(6) yes . .
N(6) C(18) 1.352(7) yes . .
N(7) N(8) 1.101(7) yes . .
N(7) C(19) 1.327(7) yes . .
C(1) C(2) 1.377(11) yes . .
C(1) C(9) 1.518(8) yes . .
C(2) C(3) 1.400(8) yes . .
C(3) C(4) 1.397(10) yes . .
C(4) C(5) 1.378(11) yes . .
C(5) C(6) 1.511(11) yes . .
C(12) C(13) 1.489(11) yes . .
C(14) C(15) 1.370(10) yes . .
C(15) C(16) 1.398(8) yes . .
C(16) C(17) 1.406(7) yes . .
C(16) C(19) 1.465(10) yes . .
C(17) C(18) 1.372(11) yes . .
C(19) C(20) 1.492(8) yes . .
C(20) C(21) 1.402(12) yes . .
C(20) C(25) 1.380(9) yes . .
C(21) C(22) 1.378(9) yes . .
C(22) C(23) 1.383(10) yes . .
C(23) C(24) 1.376(13) yes . .
C(24) C(25) 1.393(9) yes . .
C(2) H(1) 0.930 no . .
C(4) H(2) 0.930 no . .
C(6) H(3) 0.970 no . .
C(6) H(4) 0.970 no . .
C(7) H(5) 0.960 no . .
C(7) H(6) 0.960 no . .
C(7) H(7) 0.960 no . .
C(8) H(8) 0.960 no . .
C(8) H(9) 0.960 no . .
C(8) H(10) 0.960 no . .
C(9) H(11) 0.970 no . .
C(9) H(12) 0.970 no . .
C(10) H(13) 0.960 no . .
C(10) H(14) 0.960 no . .
C(10) H(15) 0.960 no . .
C(11) H(30) 0.960 no . .
C(11) H(31) 0.960 no . .
C(11) H(32) 0.960 no . .
C(12) H(16) 0.970 no . .
C(12) H(17) 0.970 no . .
C(13) H(18) 0.960 no . .
C(13) H(19) 0.960 no . .
C(13) H(20) 0.960 no . .
C(14) H(21) 0.930 no . .
C(15) H(22) 0.930 no . .
C(17) H(23) 0.930 no . .
C(18) H(24) 0.930 no . .
C(21) H(25) 0.930 no . .
C(22) H(26) 0.930 no . .
C(23) H(27) 0.930 no . .
C(24) H(28) 0.930 no . .
C(25) H(29) 0.930 no . .
