#------------------------------------------------------------------------------
#$Date: 2017-10-13 14:42:48 +0300 (Fri, 13 Oct 2017) $
#$Revision: 201982 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/48/4304817.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_4304817
loop_
_publ_author_name
'Jun-ichi Ito'
'Yasuhiro Ohki'
'Masatoshi Iwata'
'Kazuyuki Tatsumi'
_publ_section_title
;
Trithio-Chloro Molybdate [MoClS3]-: A Versatile Precursor for Molybdenum
Trisulfido Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3763
_journal_page_last               3771
_journal_paper_doi               10.1021/ic702397j
_journal_volume                  47
_journal_year                    2008
_chemical_formula_sum            'C36 H30 Mo N P S3'
_chemical_formula_weight         699.73
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90
_cell_angle_beta                 98.572(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.100(2)
_cell_length_b                   16.719(4)
_cell_length_c                   20.994(5)
_cell_measurement_reflns_used    5070
_cell_measurement_temperature    173.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     3158.4(13)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 2.0'
_computing_publication_material  'teXsan Ver. 2.0'
_computing_structure_refinement  'teXsan Ver. 2.0'
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 14.71
_diffrn_measured_fraction_theta_full 0.9887
_diffrn_measured_fraction_theta_max 0.9887
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.019
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12421
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.691
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.905
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1432.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.78
_refine_diff_density_min         -0.31
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  2096 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.01(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     378
_refine_ls_number_reflns         5659
_refine_ls_R_factor_gt           0.0243
_refine_ls_shift/su_max          0.0009
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fo) + 0.00022|Fo|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0293
_reflns_number_gt                5473
_reflns_number_total             5679
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ic702397j-file004_4.cif
_cod_data_source_block           '_MoS3(NPh2)'
_cod_original_sg_symbol_H-M      'C c '
_cod_original_formula_sum        'C36 H30 Mo N P S3 '
_cod_database_code               4304817
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
x,-y,1/2+z
1/2+x,1/2+y,z
1/2+x,1/2-y,1/2+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
Mo(1) Mo 0.4634 -0.28912(1) 1.0180 0.01956(5) Uani 1.00 1 d . . .
S(1) S 0.56709(9) -0.19597(4) 1.07970(4) 0.0309(2) Uani 1.00 1 d . . .
S(2) S 0.37729(9) -0.38145(5) 1.07427(4) 0.0364(2) Uani 1.00 1 d . . .
S(3) S 0.63219(9) -0.34032(5) 0.96946(4) 0.0358(2) Uani 1.00 1 d . . .
P(1) P 0.29407(7) 0.04244(4) 0.76758(3) 0.0172(2) Uani 1.00 1 d . . .
N(1) N 0.2966(2) -0.2414(1) 0.9566(1) 0.0204(5) Uani 1.00 1 d . . .
C(1) C 0.1940(3) -0.1965(2) 0.9895(1) 0.0217(6) Uani 1.00 1 d . . .
C(2) C 0.2222(3) -0.1167(2) 1.0063(1) 0.0255(7) Uani 1.00 1 d . . .
C(3) C 0.1182(3) -0.0729(2) 1.0346(1) 0.0308(7) Uani 1.00 1 d . . .
C(4) C -0.0114(3) -0.1083(2) 1.0465(2) 0.0333(7) Uani 1.00 1 d . . .
C(5) C -0.0402(4) -0.1881(2) 1.0300(2) 0.0335(8) Uani 1.00 1 d . . .
C(6) C 0.0631(3) -0.2320(2) 1.0018(2) 0.0288(7) Uani 1.00 1 d . . .
C(7) C 0.2537(3) -0.2475(2) 0.8888(1) 0.0218(6) Uani 1.00 1 d . . .
C(8) C 0.1274(3) -0.2076(2) 0.8575(1) 0.0245(7) Uani 1.00 1 d . . .
C(9) C 0.0869(3) -0.2136(2) 0.7909(2) 0.0317(7) Uani 1.00 1 d . . .
C(10) C 0.1687(4) -0.2580(2) 0.7546(1) 0.0349(8) Uani 1.00 1 d . . .
C(11) C 0.2953(4) -0.2977(2) 0.7846(2) 0.0360(8) Uani 1.00 1 d . . .
C(12) C 0.3358(3) -0.2926(2) 0.8508(1) 0.0285(7) Uani 1.00 1 d . . .
C(13) C 0.3519(3) -0.0049(1) 0.6988(1) 0.0190(6) Uani 1.00 1 d . . .
C(14) C 0.4654(3) 0.0310(2) 0.6703(1) 0.0244(7) Uani 1.00 1 d . . .
C(15) C 0.5157(3) -0.0074(2) 0.6187(1) 0.0298(7) Uani 1.00 1 d . . .
C(16) C 0.4573(3) -0.0806(2) 0.5975(1) 0.0315(8) Uani 1.00 1 d . . .
C(17) C 0.3479(3) -0.1165(2) 0.6266(2) 0.0307(7) Uani 1.00 1 d . . .
C(18) C 0.2943(3) -0.0790(2) 0.6775(1) 0.0260(7) Uani 1.00 1 d . . .
C(19) C 0.4265(3) 0.0202(1) 0.8374(1) 0.0186(6) Uani 1.00 1 d . . .
C(20) C 0.5216(3) 0.0782(2) 0.8685(1) 0.0236(7) Uani 1.00 1 d . . .
C(21) C 0.6218(3) 0.0567(2) 0.9224(1) 0.0292(7) Uani 1.00 1 d . . .
C(22) C 0.6282(3) -0.0215(2) 0.9443(1) 0.0280(7) Uani 1.00 1 d . . .
C(23) C 0.5365(3) -0.0796(2) 0.9123(1) 0.0266(7) Uani 1.00 1 d . . .
C(24) C 0.4359(3) -0.0592(2) 0.8585(1) 0.0228(7) Uani 1.00 1 d . . .
C(25) C 0.1161(3) 0.0065(2) 0.7811(1) 0.0197(6) Uani 1.00 1 d . . .
C(26) C 0.0028(3) -0.0019(2) 0.7286(1) 0.0277(7) Uani 1.00 1 d . . .
C(27) C -0.1408(3) -0.0175(2) 0.7402(2) 0.0333(7) Uani 1.00 1 d . . .
C(28) C -0.1709(3) -0.0237(2) 0.8026(2) 0.0316(7) Uani 1.00 1 d . . .
C(29) C -0.0600(3) -0.0150(2) 0.8540(2) 0.0280(7) Uani 1.00 1 d . . .
C(30) C 0.0852(3) -0.0001(2) 0.8440(1) 0.0237(6) Uani 1.00 1 d . . .
C(31) C 0.2663(3) 0.1478(1) 0.7556(1) 0.0182(6) Uani 1.00 1 d . . .
C(32) C 0.2445(3) 0.1808(2) 0.6937(1) 0.0264(7) Uani 1.00 1 d . . .
C(33) C 0.1904(3) 0.2585(2) 0.6854(2) 0.0319(7) Uani 1.00 1 d . . .
C(34) C 0.1592(4) 0.3024(2) 0.7371(2) 0.0315(8) Uani 1.00 1 d . . .
C(35) C 0.1845(3) 0.2704(2) 0.7992(2) 0.0322(8) Uani 1.00 1 d . . .
C(36) C 0.2372(4) 0.1930(2) 0.8078(1) 0.0261(8) Uani 1.00 1 d . . .
H(1) H 0.3139 -0.0916 0.9984 0.0305 Uiso 1.00 1 calc . . .
H(2) H 0.1375 -0.0172 1.0458 0.0369 Uiso 1.00 1 calc . . .
H(3) H -0.0829 -0.0777 1.0665 0.0400 Uiso 1.00 1 calc . . .
H(4) H -0.1320 -0.2129 1.0381 0.0402 Uiso 1.00 1 calc . . .
H(5) H 0.0435 -0.2878 0.9908 0.0346 Uiso 1.00 1 calc . . .
H(6) H 0.0677 -0.1755 0.8825 0.0294 Uiso 1.00 1 calc . . .
H(7) H -0.0008 -0.1857 0.7701 0.0380 Uiso 1.00 1 calc . . .
H(8) H 0.1393 -0.2621 0.7084 0.0418 Uiso 1.00 1 calc . . .
H(9) H 0.3551 -0.3288 0.7591 0.0432 Uiso 1.00 1 calc . . .
H(10) H 0.4232 -0.3212 0.8711 0.0342 Uiso 1.00 1 calc . . .
H(11) H 0.5081 0.0817 0.6862 0.0292 Uiso 1.00 1 calc . . .
H(12) H 0.5920 0.0174 0.5976 0.0357 Uiso 1.00 1 calc . . .
H(13) H 0.4937 -0.1071 0.5618 0.0379 Uiso 1.00 1 calc . . .
H(14) H 0.3084 -0.1681 0.6113 0.0368 Uiso 1.00 1 calc . . .
H(15) H 0.2174 -0.1042 0.6979 0.0313 Uiso 1.00 1 calc . . .
H(16) H 0.5178 0.1328 0.8527 0.0284 Uiso 1.00 1 calc . . .
H(17) H 0.6876 0.0966 0.9447 0.0350 Uiso 1.00 1 calc . . .
H(18) H 0.6973 -0.0358 0.9823 0.0336 Uiso 1.00 1 calc . . .
H(19) H 0.5428 -0.1345 0.9275 0.0320 Uiso 1.00 1 calc . . .
H(20) H 0.3725 -0.0998 0.8356 0.0274 Uiso 1.00 1 calc . . .
H(21) H 0.0241 0.0031 0.6849 0.0333 Uiso 1.00 1 calc . . .
H(22) H -0.2203 -0.0240 0.7043 0.0400 Uiso 1.00 1 calc . . .
H(23) H -0.2717 -0.0344 0.8102 0.0379 Uiso 1.00 1 calc . . .
H(24) H -0.0829 -0.0192 0.8976 0.0336 Uiso 1.00 1 calc . . .
H(25) H 0.1639 0.0056 0.8803 0.0285 Uiso 1.00 1 calc . . .
H(26) H 0.2667 0.1500 0.6572 0.0317 Uiso 1.00 1 calc . . .
H(27) H 0.1746 0.2819 0.6426 0.0383 Uiso 1.00 1 calc . . .
H(28) H 0.1192 0.3561 0.7304 0.0378 Uiso 1.00 1 calc . . .
H(29) H 0.1654 0.3021 0.8358 0.0387 Uiso 1.00 1 calc . . .
H(30) H 0.2540 0.1700 0.8507 0.0313 Uiso 1.00 1 calc . . .
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 6.1.1.1)
;
H H 0.000 0.000
;International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.2)
;
Mo Mo -1.683 0.686
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
N N 0.006 0.003
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
P P 0.102 0.094
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
S S 0.125 0.123
;International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.1)
;
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
S(1) Mo(1) S(2) 110.46(3) . . . yes
S(1) Mo(1) S(3) 107.13(4) . . . yes
S(1) Mo(1) N(1) 108.73(7) . . . yes
S(2) Mo(1) S(3) 108.57(4) . . . yes
S(2) Mo(1) N(1) 109.50(7) . . . yes
S(3) Mo(1) N(1) 112.43(7) . . . yes
C(13) P(1) C(19) 108.9(1) . . . yes
C(13) P(1) C(25) 111.1(1) . . . yes
C(13) P(1) C(31) 111.9(1) . . . yes
C(19) P(1) C(25) 108.4(1) . . . yes
C(19) P(1) C(31) 112.5(1) . . . yes
C(25) P(1) C(31) 103.9(1) . . . yes
Mo(1) N(1) C(1) 112.4(2) . . . yes
Mo(1) N(1) C(7) 133.1(2) . . . yes
C(1) N(1) C(7) 114.4(2) . . . yes
N(1) C(1) C(2) 120.5(3) . . . yes
N(1) C(1) C(6) 119.9(2) . . . yes
C(2) C(1) C(6) 119.5(3) . . . yes
C(1) C(2) C(3) 119.9(3) . . . yes
C(2) C(3) C(4) 120.3(3) . . . yes
C(3) C(4) C(5) 120.1(3) . . . yes
C(4) C(5) C(6) 119.8(3) . . . yes
C(1) C(6) C(5) 120.4(3) . . . yes
N(1) C(7) C(8) 121.2(3) . . . yes
N(1) C(7) C(12) 121.4(2) . . . yes
C(8) C(7) C(12) 117.4(3) . . . yes
C(7) C(8) C(9) 120.7(3) . . . yes
C(8) C(9) C(10) 120.9(3) . . . yes
C(9) C(10) C(11) 119.3(3) . . . yes
C(10) C(11) C(12) 120.2(3) . . . yes
C(7) C(12) C(11) 121.5(3) . . . yes
P(1) C(13) C(14) 118.5(2) . . . yes
P(1) C(13) C(18) 120.7(2) . . . yes
C(14) C(13) C(18) 120.6(3) . . . yes
C(13) C(14) C(15) 118.8(3) . . . yes
C(14) C(15) C(16) 120.2(3) . . . yes
C(15) C(16) C(17) 120.8(3) . . . yes
C(16) C(17) C(18) 120.2(3) . . . yes
C(13) C(18) C(17) 119.4(3) . . . yes
P(1) C(19) C(20) 122.2(2) . . . yes
P(1) C(19) C(24) 117.3(2) . . . yes
C(20) C(19) C(24) 120.5(2) . . . yes
C(19) C(20) C(21) 119.1(2) . . . yes
C(20) C(21) C(22) 120.3(3) . . . yes
C(21) C(22) C(23) 120.5(3) . . . yes
C(22) C(23) C(24) 119.9(3) . . . yes
C(19) C(24) C(23) 119.6(3) . . . yes
P(1) C(25) C(26) 119.2(2) . . . yes
P(1) C(25) C(30) 119.4(2) . . . yes
C(26) C(25) C(30) 120.5(3) . . . yes
C(25) C(26) C(27) 118.9(3) . . . yes
C(26) C(27) C(28) 120.3(3) . . . yes
C(27) C(28) C(29) 120.7(3) . . . yes
C(28) C(29) C(30) 120.3(3) . . . yes
C(25) C(30) C(29) 119.2(3) . . . yes
P(1) C(31) C(32) 121.1(2) . . . yes
P(1) C(31) C(36) 117.6(2) . . . yes
C(32) C(31) C(36) 120.1(2) . . . yes
C(31) C(32) C(33) 119.0(3) . . . yes
C(32) C(33) C(34) 120.7(3) . . . yes
C(33) C(34) C(35) 120.5(3) . . . yes
C(34) C(35) C(36) 119.1(3) . . . yes
C(31) C(36) C(35) 120.6(3) . . . yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo(1) S(1) 2.1518(7) . . yes
Mo(1) S(2) 2.1614(8) . . yes
Mo(1) S(3) 2.1433(8) . . yes
Mo(1) N(1) 2.004(2) . . yes
P(1) C(13) 1.793(3) . . yes
P(1) C(19) 1.792(3) . . yes
P(1) C(25) 1.789(3) . . yes
P(1) C(31) 1.792(3) . . yes
N(1) C(1) 1.450(4) . . yes
N(1) C(7) 1.423(3) . . yes
C(1) C(2) 1.395(4) . . yes
C(1) C(6) 1.390(4) . . yes
C(2) C(3) 1.398(4) . . yes
C(3) C(4) 1.376(5) . . yes
C(4) C(5) 1.392(4) . . yes
C(5) C(6) 1.392(4) . . yes
C(7) C(8) 1.404(4) . . yes
C(7) C(12) 1.394(4) . . yes
C(8) C(9) 1.396(4) . . yes
C(9) C(10) 1.363(5) . . yes
C(10) C(11) 1.395(5) . . yes
C(11) C(12) 1.385(4) . . yes
C(13) C(14) 1.404(4) . . yes
C(13) C(18) 1.393(4) . . yes
C(14) C(15) 1.394(4) . . yes
C(15) C(16) 1.381(4) . . yes
C(16) C(17) 1.380(5) . . yes
C(17) C(18) 1.389(4) . . yes
C(19) C(20) 1.396(3) . . yes
C(19) C(24) 1.398(4) . . yes
C(20) C(21) 1.390(4) . . yes
C(21) C(22) 1.384(4) . . yes
C(22) C(23) 1.387(4) . . yes
C(23) C(24) 1.386(4) . . yes
C(25) C(26) 1.399(4) . . yes
C(25) C(30) 1.395(4) . . yes
C(26) C(27) 1.388(4) . . yes
C(27) C(28) 1.382(5) . . yes
C(28) C(29) 1.370(4) . . yes
C(29) C(30) 1.391(4) . . yes
C(31) C(32) 1.397(4) . . yes
C(31) C(36) 1.389(4) . . yes
C(32) C(33) 1.390(4) . . yes
C(33) C(34) 1.375(5) . . yes
C(34) C(35) 1.396(5) . . yes
C(35) C(36) 1.383(4) . . yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
S(1) C(15) 3.545(3) . 2_555 ?
S(1) C(14) 3.550(3) . 2_555 ?
C(7) C(20) 3.586(4) . 3_445 ?
C(7) C(21) 3.592(4) . 3_445 ?
C(8) C(30) 3.497(4) . . ?
C(27) C(34) 3.515(4) . 3_445 ?
C(28) C(34) 3.479(4) . 3_445 ?
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
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mo(1) N(1) C(1) C(2) 85.1(3) . . . . yes
Mo(1) N(1) C(1) C(6) -97.8(2) . . . . yes
Mo(1) N(1) C(7) C(8) 179.0(2) . . . . yes
Mo(1) N(1) C(7) C(12) -1.6(4) . . . . yes
S(1) Mo(1) N(1) C(1) -53.0(2) . . . . yes
S(1) Mo(1) N(1) C(7) 132.3(2) . . . . yes
S(2) Mo(1) N(1) C(1) 67.8(2) . . . . yes
S(2) Mo(1) N(1) C(7) -106.9(2) . . . . yes
S(3) Mo(1) N(1) C(1) -171.4(2) . . . . yes
S(3) Mo(1) N(1) C(7) 13.9(3) . . . . yes
P(1) C(13) C(14) C(15) 177.1(2) . . . . yes
P(1) C(13) C(18) C(17) -176.1(2) . . . . yes
P(1) C(19) C(20) C(21) -179.9(2) . . . . yes
P(1) C(19) C(24) C(23) -179.9(2) . . . . yes
P(1) C(25) C(26) C(27) -169.8(2) . . . . yes
P(1) C(25) C(30) C(29) 169.2(2) . . . . yes
P(1) C(31) C(32) C(33) 165.6(2) . . . . yes
P(1) C(31) C(36) C(35) -166.5(2) . . . . yes
N(1) C(1) C(2) C(3) 176.3(2) . . . . yes
N(1) C(1) C(6) C(5) -176.3(3) . . . . yes
N(1) C(7) C(8) C(9) 179.6(2) . . . . yes
N(1) C(7) C(12) C(11) -179.0(3) . . . . yes
C(1) N(1) C(7) C(8) 4.4(4) . . . . yes
C(1) N(1) C(7) C(12) -176.2(2) . . . . yes
C(1) C(2) C(3) C(4) 0.6(4) . . . . yes
C(1) C(6) C(5) C(4) -0.7(5) . . . . yes
C(2) C(1) N(1) C(7) -99.2(3) . . . . yes
C(2) C(1) C(6) C(5) 0.9(4) . . . . yes
C(2) C(3) C(4) C(5) -0.5(5) . . . . yes
C(3) C(2) C(1) C(6) -0.8(4) . . . . yes
C(3) C(4) C(5) C(6) 0.5(5) . . . . yes
C(6) C(1) N(1) C(7) 78.0(3) . . . . yes
C(7) C(8) C(9) C(10) -0.1(4) . . . . yes
C(7) C(12) C(11) C(10) -0.9(5) . . . . yes
C(8) C(7) C(12) C(11) 0.4(4) . . . . yes
C(8) C(9) C(10) C(11) -0.4(5) . . . . yes
C(9) C(8) C(7) C(12) 0.1(4) . . . . yes
C(9) C(10) C(11) C(12) 0.9(5) . . . . yes
C(13) P(1) C(19) C(20) 110.1(2) . . . . yes
C(13) P(1) C(19) C(24) -67.3(2) . . . . yes
C(13) P(1) C(25) C(26) -44.3(3) . . . . yes
C(13) P(1) C(25) C(30) 146.2(2) . . . . yes
C(13) P(1) C(31) C(32) 19.7(3) . . . . yes
C(13) P(1) C(31) C(36) -173.1(2) . . . . yes
C(13) C(14) C(15) C(16) -1.8(4) . . . . yes
C(13) C(18) C(17) C(16) 0.0(4) . . . . yes
C(14) C(13) P(1) C(19) -78.6(2) . . . . yes
C(14) C(13) P(1) C(25) 162.1(2) . . . . yes
C(14) C(13) P(1) C(31) 46.5(2) . . . . yes
C(14) C(13) C(18) C(17) -1.4(4) . . . . yes
C(14) C(15) C(16) C(17) 0.5(4) . . . . yes
C(15) C(14) C(13) C(18) 2.3(4) . . . . yes
C(15) C(16) C(17) C(18) 0.4(4) . . . . yes
C(18) C(13) P(1) C(19) 96.2(2) . . . . yes
C(18) C(13) P(1) C(25) -23.1(2) . . . . yes
C(18) C(13) P(1) C(31) -138.7(2) . . . . yes
C(19) P(1) C(25) C(26) -163.9(2) . . . . yes
C(19) P(1) C(25) C(30) 26.6(3) . . . . yes
C(19) P(1) C(31) C(32) 142.6(2) . . . . yes
C(19) P(1) C(31) C(36) -50.1(3) . . . . yes
C(19) C(20) C(21) C(22) 0.8(5) . . . . yes
C(19) C(24) C(23) C(22) -0.8(4) . . . . yes
C(20) C(19) P(1) C(25) -128.9(2) . . . . yes
C(20) C(19) P(1) C(31) -14.5(3) . . . . yes
C(20) C(19) C(24) C(23) 2.6(4) . . . . yes
C(20) C(21) C(22) C(23) 1.0(5) . . . . yes
C(21) C(20) C(19) C(24) -2.6(4) . . . . yes
C(21) C(22) C(23) C(24) -1.0(5) . . . . yes
C(24) C(19) P(1) C(25) 53.7(2) . . . . yes
C(24) C(19) P(1) C(31) 168.0(2) . . . . yes
C(25) P(1) C(31) C(32) -100.3(2) . . . . yes
C(25) P(1) C(31) C(36) 66.9(2) . . . . yes
C(25) C(26) C(27) C(28) 0.7(5) . . . . yes
C(25) C(30) C(29) C(28) 0.6(4) . . . . yes
C(26) C(25) P(1) C(31) 76.2(2) . . . . yes
C(26) C(25) C(30) C(29) -0.1(4) . . . . yes
C(26) C(27) C(28) C(29) -0.2(5) . . . . yes
C(27) C(26) C(25) C(30) -0.5(4) . . . . yes
C(27) C(28) C(29) C(30) -0.4(5) . . . . yes
C(30) C(25) P(1) C(31) -93.3(2) . . . . yes
C(31) C(32) C(33) C(34) 0.2(5) . . . . yes
C(31) C(36) C(35) C(34) 0.8(5) . . . . yes
C(32) C(31) C(36) C(35) 0.9(4) . . . . yes
C(32) C(33) C(34) C(35) 1.5(5) . . . . yes
C(33) C(32) C(31) C(36) -1.4(4) . . . . yes
C(33) C(34) C(35) C(36) -2.0(5) . . . . yes
C(33) C(34) C(35) C(36) -2.0(5) . . . . yes
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 30660786
