#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:01:45 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179089 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/51/4305130.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_4305130
loop_
_publ_author_name
'Amit Majumdar'
'Joyee Mitra'
'Kuntal Pal'
'Sabyasachi Sarkar'
_publ_contact_author_address
;Department of Chemistry
IIT Kanpur
Kanpur -  208016
India 
;
_publ_contact_author_email       abya@iitk.ac.in
_publ_contact_author_fax         91-512-2597265
_publ_contact_author_name        'Sabyasachi Sarkar'
_publ_contact_author_phone       91-512-2597386
_publ_section_title
;
Mono-oxo Bis(dithiolene) Mo(IV)/W(IV) Complexes as Building Blocks for
Sulfide Bridged Bi- and Tri-Nuclear Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5360
_journal_page_last               5364
_journal_paper_doi               10.1021/ic800466x
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C24 Mo3 N12 S14, 4(C8 H20 N), C2 H3 N'
_chemical_formula_sum            'C58 H83 Mo3 N17 S14'
_chemical_formula_weight         1755.07
_chemical_name_systematic        '[Et4N]4[Mo3S2(mnt)6]'
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.393(5)
_cell_angle_beta                 95.131(5)
_cell_angle_gamma                98.312(5)
_cell_formula_units_Z            2
_cell_length_a                   12.493(5)
_cell_length_b                   13.593(5)
_cell_length_c                   23.749(5)
_cell_measurement_temperature    100(2)
_cell_volume                     3883(2)
_computing_cell_refinement       'SAINT 6.45(Bruker, 2003)'
_computing_data_collection       'SMART 5.628(Bruker, 2003)'
_computing_data_reduction        'SAINT 6.45(Bruker, 2003)'
_computing_molecular_graphics    'Diamond 2.1e, ORTEP'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SIR-97
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       w-scans
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0601
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            25771
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         2.07
_exptl_absorpt_coefficient_mu    0.901
_exptl_absorpt_correction_T_max  0.942
_exptl_absorpt_correction_T_min  0.915
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.501
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1800
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.07
_refine_diff_density_max         3.074
_refine_diff_density_min         -2.894
_refine_diff_density_rms         0.287
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     834
_refine_ls_number_reflns         18410
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.172
_refine_ls_R_factor_all          0.1066
_refine_ls_R_factor_gt           0.0731
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1716P)²+19.8060P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1980
_refine_ls_wR_factor_ref         0.2472
_reflns_number_gt                13853
_reflns_number_total             18410
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic800466x-file003_1.cif
_cod_data_source_block           18janbm
_cod_database_code               4305130
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-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
Mo1 Mo 0.40207(5) 0.26455(5) 0.20646(3) 0.02359(17) Uani 1 1 d . . .
Mo2 Mo 0.54075(5) 0.26484(5) 0.30754(3) 0.02364(17) Uani 1 1 d . . .
Mo3 Mo 0.35963(5) 0.10595(5) 0.26697(3) 0.02257(16) Uani 1 1 d . . .
S1 S 0.51446(15) 0.14303(14) 0.21902(8) 0.0256(4) Uani 1 1 d . . .
S2 S 0.34876(14) 0.28370(13) 0.30480(8) 0.0235(4) Uani 1 1 d . . .
S3 S 0.21461(15) 0.18402(14) 0.21230(8) 0.0248(4) Uani 1 1 d . . .
S4 S 0.35387(15) 0.15575(15) 0.10398(8) 0.0272(4) Uani 1 1 d . . .
S5 S 0.30073(16) 0.38332(15) 0.16395(8) 0.0284(4) Uani 1 1 d . . .
S6 S 0.54637(15) 0.31724(14) 0.14995(8) 0.0270(4) Uani 1 1 d . . .
S7 S 0.49764(15) 0.42378(14) 0.28232(8) 0.0265(4) Uani 1 1 d . . .
S8 S 0.72070(16) 0.33488(15) 0.27631(9) 0.0291(4) Uani 1 1 d . . .
S9 S 0.61793(16) 0.38489(15) 0.40068(8) 0.0296(4) Uani 1 1 d . . .
S10 S 0.67383(16) 0.16013(14) 0.33283(8) 0.0275(4) Uani 1 1 d . . .
S11 S 0.42721(15) 0.16745(14) 0.37094(8) 0.0262(4) Uani 1 1 d . . .
S12 S 0.44883(16) -0.04116(14) 0.28657(8) 0.0283(4) Uani 1 1 d . . .
S13 S 0.20419(16) 0.02515(15) 0.30942(8) 0.0276(4) Uani 1 1 d . . .
S14 S 0.30341(15) -0.03636(14) 0.18240(8) 0.0261(4) Uani 1 1 d . . .
N1 N 0.1358(6) -0.0048(6) -0.0029(3) 0.0388(17) Uani 1 1 d . . .
N2 N -0.0387(5) 0.0215(5) 0.1406(3) 0.0327(15) Uani 1 1 d . . .
N3 N 0.3296(8) 0.5734(7) 0.0748(4) 0.053(2) Uani 1 1 d . . .
N4 N 0.6410(7) 0.5002(6) 0.0664(3) 0.0409(17) Uani 1 1 d . . .
N5 N 0.5865(7) 0.6605(6) 0.2346(4) 0.0450(19) Uani 1 1 d . . .
N6 N 0.8793(6) 0.5517(6) 0.2331(4) 0.0460(19) Uani 1 1 d . . .
N7 N 0.8382(6) 0.4234(6) 0.5199(3) 0.0415(18) Uani 1 1 d . . .
N8 N 0.8777(6) 0.1393(6) 0.4485(3) 0.0392(17) Uani 1 1 d . . .
N9 N 0.5749(7) 0.1213(6) 0.5031(3) 0.0438(18) Uani 1 1 d . . .
N10 N 0.5832(7) -0.1586(6) 0.3898(4) 0.048(2) Uani 1 1 d . . .
N11 N -0.0339(7) -0.1752(7) 0.2750(4) 0.059(3) Uani 1 1 d . . .
N12 N 0.0746(7) -0.2406(6) 0.1188(3) 0.0422(18) Uani 1 1 d . . .
N13 N 0.6663(6) -0.1609(5) 0.1171(3) 0.0295(14) Uani 1 1 d . . .
N14 N -0.1019(6) 0.3179(6) 0.0643(3) 0.0337(15) Uani 1 1 d . . .
N15 N -0.1804(6) 0.7436(6) 0.4688(3) 0.0367(16) Uani 1 1 d . . .
N16 N 0.2576(6) 0.6428(6) 0.3226(3) 0.0377(16) Uani 1 1 d . . .
N17 N -0.0933(12) 0.6810(11) 0.6311(5) 0.089(4) Uani 1 1 d . . .
C1 C 0.2198(6) 0.1002(6) 0.0990(3) 0.0275(15) Uani 1 1 d . . .
C2 C 0.1717(7) 0.0417(6) 0.0426(4) 0.0335(17) Uani 1 1 d . . .
C3 C 0.1587(6) 0.1095(6) 0.1434(3) 0.0254(14) Uani 1 1 d . . .
C4 C 0.0491(7) 0.0595(6) 0.1405(3) 0.0275(15) Uani 1 1 d . . .
C5 C 0.3962(7) 0.4378(6) 0.1251(3) 0.0310(16) Uani 1 1 d . . .
C6 C 0.3616(8) 0.5137(7) 0.0966(4) 0.0370(18) Uani 1 1 d . . .
C7 C 0.4970(7) 0.4114(6) 0.1213(3) 0.0274(15) Uani 1 1 d . . .
C8 C 0.5745(7) 0.4639(7) 0.0895(4) 0.0367(18) Uani 1 1 d . . .
C9 C 0.6152(6) 0.4922(6) 0.2625(3) 0.0258(14) Uani 1 1 d . . .
C10 C 0.6025(7) 0.5858(6) 0.2472(4) 0.0344(17) Uani 1 1 d . . .
C11 C 0.7097(6) 0.4523(6) 0.2615(4) 0.0289(16) Uani 1 1 d . . .
C12 C 0.8038(7) 0.5083(7) 0.2448(4) 0.0383(19) Uani 1 1 d . . .
C13 C 0.7161(6) 0.3232(6) 0.4266(3) 0.0275(11) Uani 1 1 d . . .
C14 C 0.7844(7) 0.3765(6) 0.4794(3) 0.0308(16) Uani 1 1 d . . .
C15 C 0.7367(6) 0.2295(6) 0.4005(3) 0.0275(11) Uani 1 1 d . . .
C16 C 0.8166(7) 0.1815(7) 0.4275(3) 0.0334(17) Uani 1 1 d . . .
C17 C 0.4891(6) 0.0724(6) 0.3962(3) 0.0280(11) Uani 1 1 d . . .
C18 C 0.5368(7) 0.0994(6) 0.4554(3) 0.0323(17) Uani 1 1 d . . .
C19 C 0.4970(6) -0.0138(6) 0.3597(3) 0.0280(11) Uani 1 1 d . . .
C20 C 0.5474(7) -0.0933(7) 0.3781(4) 0.0383(19) Uani 1 1 d . . .
C21 C 0.1822(6) -0.0962(6) 0.2005(3) 0.0237(14) Uani 1 1 d . . .
C22 C 0.1217(7) -0.1780(6) 0.1551(3) 0.0288(15) Uani 1 1 d . . .
C23 C 0.1421(6) -0.0722(6) 0.2517(3) 0.0287(16) Uani 1 1 d . . .
C24 C 0.0438(8) -0.1313(7) 0.2628(4) 0.0393(19) Uani 1 1 d . . .
C25 C 0.6746(7) -0.0809(6) 0.0812(4) 0.0349(18) Uani 1 1 d . . .
H25A H 0.6889 -0.1119 0.0428 0.042 Uiso 1 1 calc R . .
H25B H 0.7367 -0.0287 0.0983 0.042 Uiso 1 1 calc R . .
C26 C 0.5741(8) -0.0296(7) 0.0752(4) 0.045(2) Uani 1 1 d . . .
H26A H 0.5113 -0.0805 0.0595 0.067 Uiso 1 1 calc R . .
H26B H 0.5850 0.0166 0.0496 0.067 Uiso 1 1 calc R . .
H26C H 0.5630 0.0072 0.1125 0.067 Uiso 1 1 calc R . .
C27 C 0.5708(7) -0.2460(7) 0.0924(4) 0.0358(18) Uani 1 1 d . . .
H27A H 0.5725 -0.2988 0.1145 0.043 Uiso 1 1 calc R . .
H27B H 0.5036 -0.2193 0.0976 0.043 Uiso 1 1 calc R . .
C28 C 0.5690(8) -0.2934(7) 0.0294(4) 0.042(2) Uani 1 1 d . . .
H28A H 0.5634 -0.2426 0.0068 0.063 Uiso 1 1 calc R . .
H28B H 0.5075 -0.3471 0.0175 0.063 Uiso 1 1 calc R . .
H28C H 0.6349 -0.3205 0.0237 0.063 Uiso 1 1 calc R . .
C29 C 0.7738(7) -0.1996(7) 0.1164(4) 0.0364(18) Uani 1 1 d . . .
H29A H 0.8321 -0.1419 0.1299 0.044 Uiso 1 1 calc R . .
H29B H 0.7819 -0.2291 0.0766 0.044 Uiso 1 1 calc R . .
C30 C 0.7881(8) -0.2786(7) 0.1530(4) 0.042(2) Uani 1 1 d . . .
H30A H 0.7836 -0.2494 0.1928 0.063 Uiso 1 1 calc R . .
H30B H 0.8579 -0.2992 0.1494 0.063 Uiso 1 1 calc R . .
H30C H 0.7317 -0.3367 0.1397 0.063 Uiso 1 1 calc R . .
C31 C 0.6457(7) -0.1175(7) 0.1784(3) 0.0348(18) Uani 1 1 d . . .
H31A H 0.5784 -0.0898 0.1767 0.042 Uiso 1 1 calc R . .
H31B H 0.6354 -0.1726 0.1989 0.042 Uiso 1 1 calc R . .
C32 C 0.7352(7) -0.0354(7) 0.2129(4) 0.039(2) Uani 1 1 d . . .
H32A H 0.8012 -0.0630 0.2173 0.059 Uiso 1 1 calc R . .
H32B H 0.7145 -0.0103 0.2503 0.059 Uiso 1 1 calc R . .
H32C H 0.7468 0.0194 0.1929 0.059 Uiso 1 1 calc R . .
C33 C -0.1647(9) 0.2406(8) 0.0139(4) 0.047(2) Uani 1 1 d . . .
H33A H -0.1582 0.1734 0.0204 0.056 Uiso 1 1 calc R . .
H33B H -0.1307 0.2482 -0.0205 0.056 Uiso 1 1 calc R . .
C34 C -0.2852(9) 0.2461(9) 0.0019(5) 0.060(3) Uani 1 1 d . . .
H34A H -0.3222 0.2295 0.0334 0.090 Uiso 1 1 calc R . .
H34B H -0.3161 0.1984 -0.0333 0.090 Uiso 1 1 calc R . .
H34C H -0.2934 0.3136 -0.0020 0.090 Uiso 1 1 calc R . .
C35 C -0.0957(10) 0.4223(8) 0.0492(5) 0.054(3) Uani 1 1 d . . .
H35A H -0.0702 0.4185 0.0116 0.065 Uiso 1 1 calc R . .
H35B H -0.1686 0.4391 0.0461 0.065 Uiso 1 1 calc R . .
C36 C -0.0218(12) 0.5080(9) 0.0924(6) 0.082(5) Uani 1 1 d . . .
H36A H -0.0425 0.5091 0.1304 0.123 Uiso 1 1 calc R . .
H36B H -0.0286 0.5717 0.0820 0.123 Uiso 1 1 calc R . .
H36C H 0.0524 0.4971 0.0920 0.123 Uiso 1 1 calc R . .
C37 C 0.0086(9) 0.2898(9) 0.0762(4) 0.049(2) Uani 1 1 d . . .
H37A H -0.0009 0.2209 0.0824 0.059 Uiso 1 1 calc R . .
H37B H 0.0456 0.3344 0.1118 0.059 Uiso 1 1 calc R . .
C38 C 0.0810(9) 0.2962(10) 0.0288(4) 0.057(3) Uani 1 1 d . . .
H38A H 0.0485 0.2478 -0.0058 0.086 Uiso 1 1 calc R . .
H38B H 0.1513 0.2814 0.0408 0.086 Uiso 1 1 calc R . .
H38C H 0.0892 0.3636 0.0212 0.086 Uiso 1 1 calc R . .
C39 C -0.1602(8) 0.3194(7) 0.1186(4) 0.041(2) Uani 1 1 d . . .
H39A H -0.1150 0.3669 0.1508 0.049 Uiso 1 1 calc R . .
H39B H -0.2278 0.3453 0.1124 0.049 Uiso 1 1 calc R . .
C40 C -0.1864(11) 0.2176(9) 0.1358(5) 0.059(3) Uani 1 1 d . . .
H40A H -0.2243 0.1677 0.1031 0.088 Uiso 1 1 calc R . .
H40B H -0.2315 0.2241 0.1666 0.088 Uiso 1 1 calc R . .
H40C H -0.1199 0.1966 0.1486 0.088 Uiso 1 1 calc R . .
C41 C -0.2954(7) 0.6821(7) 0.4583(4) 0.040(2) Uani 1 1 d . . .
H41A H -0.3016 0.6310 0.4228 0.048 Uiso 1 1 calc R . .
H41B H -0.3467 0.7273 0.4523 0.048 Uiso 1 1 calc R . .
C42 C -0.3291(8) 0.6286(7) 0.5068(4) 0.046(2) Uani 1 1 d . . .
H42A H -0.2784 0.5842 0.5137 0.068 Uiso 1 1 calc R . .
H42B H -0.4009 0.5895 0.4955 0.068 Uiso 1 1 calc R . .
H42C H -0.3290 0.6787 0.5415 0.068 Uiso 1 1 calc R . .
C43 C -0.0966(8) 0.6755(8) 0.4750(4) 0.044(2) Uani 1 1 d . . .
H43A H -0.1089 0.6452 0.5081 0.053 Uiso 1 1 calc R . .
H43B H -0.0250 0.7174 0.4834 0.053 Uiso 1 1 calc R . .
C44 C -0.0963(8) 0.5900(7) 0.4223(4) 0.045(2) Uani 1 1 d . . .
H44A H -0.1656 0.5459 0.4145 0.067 Uiso 1 1 calc R . .
H44B H -0.0399 0.5517 0.4299 0.067 Uiso 1 1 calc R . .
H44C H -0.0832 0.6189 0.3892 0.067 Uiso 1 1 calc R . .
C45 C -0.1668(8) 0.7930(8) 0.4166(4) 0.045(2) Uani 1 1 d . . .
H45A H -0.1665 0.7401 0.3826 0.054 Uiso 1 1 calc R . .
H45B H -0.2290 0.8262 0.4098 0.054 Uiso 1 1 calc R . .
C46 C -0.0633(9) 0.8704(10) 0.4241(5) 0.058(3) Uani 1 1 d . . .
H46A H -0.0680 0.9283 0.4538 0.088 Uiso 1 1 calc R . .
H46B H -0.0547 0.8917 0.3883 0.088 Uiso 1 1 calc R . .
H46C H -0.0019 0.8402 0.4349 0.088 Uiso 1 1 calc R . .
C47 C -0.1647(8) 0.8240(8) 0.5237(4) 0.042(2) Uani 1 1 d . . .
H47A H -0.0894 0.8577 0.5304 0.050 Uiso 1 1 calc R . .
H47B H -0.1779 0.7911 0.5558 0.050 Uiso 1 1 calc R . .
C48 C -0.2377(9) 0.9037(7) 0.5236(4) 0.044(2) Uani 1 1 d . . .
H48A H -0.2181 0.9434 0.4957 0.066 Uiso 1 1 calc R . .
H48B H -0.2291 0.9473 0.5613 0.066 Uiso 1 1 calc R . .
H48C H -0.3123 0.8708 0.5136 0.066 Uiso 1 1 calc R . .
C49 C 0.2658(9) 0.7516(8) 0.3526(5) 0.049(2) Uani 1 1 d . . .
H49A H 0.3411 0.7767 0.3689 0.059 Uiso 1 1 calc R . .
H49B H 0.2487 0.7900 0.3236 0.059 Uiso 1 1 calc R . .
C50 C 0.1961(10) 0.7749(9) 0.3994(5) 0.058(3) Uani 1 1 d . . .
H50A H 0.1208 0.7580 0.3833 0.087 Uiso 1 1 calc R . .
H50B H 0.2130 0.8461 0.4171 0.087 Uiso 1 1 calc R . .
H50C H 0.2096 0.7357 0.4280 0.087 Uiso 1 1 calc R . .
C51 C 0.2937(9) 0.5781(8) 0.3653(5) 0.051(2) Uani 1 1 d . . .
H51A H 0.2387 0.5712 0.3913 0.061 Uiso 1 1 calc R . .
H51B H 0.2971 0.5105 0.3435 0.061 Uiso 1 1 calc R . .
C52 C 0.4033(9) 0.6215(8) 0.4013(5) 0.054(3) Uani 1 1 d . . .
H52A H 0.4584 0.6295 0.3760 0.080 Uiso 1 1 calc R . .
H52B H 0.4213 0.5759 0.4254 0.080 Uiso 1 1 calc R . .
H52C H 0.3995 0.6865 0.4250 0.080 Uiso 1 1 calc R . .
C53 C 0.3337(9) 0.6361(8) 0.2766(4) 0.048(2) Uani 1 1 d . . .
H53A H 0.3399 0.5653 0.2632 0.058 Uiso 1 1 calc R . .
H53B H 0.4054 0.6722 0.2941 0.058 Uiso 1 1 calc R . .
C54 C 0.2989(10) 0.6795(8) 0.2240(5) 0.052(3) Uani 1 1 d . . .
H54A H 0.2307 0.6409 0.2044 0.079 Uiso 1 1 calc R . .
H54B H 0.3534 0.6753 0.1979 0.079 Uiso 1 1 calc R . .
H54C H 0.2910 0.7493 0.2367 0.079 Uiso 1 1 calc R . .
C55 C 0.1413(8) 0.5975(9) 0.2982(5) 0.055(3) Uani 1 1 d . . .
H55A H 0.0974 0.6011 0.3300 0.066 Uiso 1 1 calc R . .
H55B H 0.1151 0.6397 0.2732 0.066 Uiso 1 1 calc R . .
C56 C 0.1220(8) 0.4894(8) 0.2645(5) 0.054(3) Uani 1 1 d . . .
H56A H 0.1658 0.4840 0.2332 0.081 Uiso 1 1 calc R . .
H56B H 0.0464 0.4696 0.2493 0.081 Uiso 1 1 calc R . .
H56C H 0.1414 0.4456 0.2895 0.081 Uiso 1 1 calc R . .
C57 C 0.0338(9) 0.8291(10) 0.7008(5) 0.061(3) Uani 1 1 d . . .
H57A H 0.1060 0.8129 0.7051 0.091 Uiso 1 1 calc R . .
H57B H 0.0075 0.8410 0.7379 0.091 Uiso 1 1 calc R . .
H57C H 0.0355 0.8891 0.6852 0.091 Uiso 1 1 calc R . .
C58 C -0.0376(10) 0.7454(10) 0.6622(5) 0.059(3) Uani 1 1 d . . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 '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
_geom_angle_publ_flag
S1 Mo1 S6 81.32(7) . . ?
S1 Mo1 S2 94.03(6) . . ?
S6 Mo1 S2 143.81(7) . . ?
S1 Mo1 S3 106.16(7) . . ?
S6 Mo1 S3 150.88(7) . . ?
S2 Mo1 S3 64.86(6) . . ?
S1 Mo1 S5 162.98(7) . . ?
S6 Mo1 S5 85.12(7) . . ?
S2 Mo1 S5 102.98(7) . . ?
S3 Mo1 S5 81.16(7) . . ?
S1 Mo1 S4 83.89(7) . . ?
S6 Mo1 S4 72.90(6) . . ?
S2 Mo1 S4 142.66(7) . . ?
S3 Mo1 S4 79.88(6) . . ?
S5 Mo1 S4 82.32(7) . . ?
S1 Mo1 S7 102.42(7) . . ?
S6 Mo1 S7 83.03(7) . . ?
S2 Mo1 S7 62.82(6) . . ?
S3 Mo1 S7 121.19(6) . . ?
S5 Mo1 S7 86.00(7) . . ?
S4 Mo1 S7 153.98(7) . . ?
S1 Mo1 Mo2 53.36(5) . . ?
S6 Mo1 Mo2 96.57(6) . . ?
S2 Mo1 Mo2 54.50(5) . . ?
S3 Mo1 Mo2 110.58(5) . . ?
S5 Mo1 Mo2 139.19(5) . . ?
S4 Mo1 Mo2 137.23(5) . . ?
S7 Mo1 Mo2 54.06(5) . . ?
S1 Mo1 Mo3 53.43(5) . . ?
S6 Mo1 Mo3 134.70(5) . . ?
S2 Mo1 Mo3 54.19(5) . . ?
S3 Mo1 Mo3 58.35(5) . . ?
S5 Mo1 Mo3 138.58(6) . . ?
S4 Mo1 Mo3 97.51(5) . . ?
S7 Mo1 Mo3 106.56(5) . . ?
Mo2 Mo1 Mo3 60.28(2) . . ?
S1 Mo2 S2 94.25(6) . . ?
S1 Mo2 S10 81.93(7) . . ?
S2 Mo2 S10 144.22(7) . . ?
S1 Mo2 S7 105.71(7) . . ?
S2 Mo2 S7 64.72(6) . . ?
S10 Mo2 S7 150.53(7) . . ?
S1 Mo2 S9 165.17(7) . . ?
S2 Mo2 S9 100.57(7) . . ?
S10 Mo2 S9 85.65(7) . . ?
S7 Mo2 S9 81.47(7) . . ?
S1 Mo2 S8 86.37(7) . . ?
S2 Mo2 S8 142.73(7) . . ?
S10 Mo2 S8 72.82(7) . . ?
S7 Mo2 S8 79.22(7) . . ?
S9 Mo2 S8 82.21(7) . . ?
S1 Mo2 S11 101.22(7) . . ?
S2 Mo2 S11 63.86(6) . . ?
S10 Mo2 S11 81.91(7) . . ?
S7 Mo2 S11 122.87(7) . . ?
S9 Mo2 S11 84.96(7) . . ?
S8 Mo2 S11 152.37(7) . . ?
S1 Mo2 Mo1 53.13(5) . . ?
S2 Mo2 Mo1 55.01(5) . . ?
S10 Mo2 Mo1 134.95(5) . . ?
S7 Mo2 Mo1 57.89(5) . . ?
S9 Mo2 Mo1 138.05(5) . . ?
S8 Mo2 Mo1 98.46(6) . . ?
S11 Mo2 Mo1 107.38(5) . . ?
S1 Mo2 Mo3 53.21(5) . . ?
S2 Mo2 Mo3 54.15(5) . . ?
S10 Mo2 Mo3 97.95(6) . . ?
S7 Mo2 Mo3 109.48(5) . . ?
S9 Mo2 Mo3 137.34(6) . . ?
S8 Mo2 Mo3 139.58(5) . . ?
S11 Mo2 Mo3 53.98(5) . . ?
Mo1 Mo2 Mo3 59.89(3) . . ?
S1 Mo3 S2 94.46(7) . . ?
S1 Mo3 S14 84.25(7) . . ?
S2 Mo3 S14 143.73(7) . . ?
S1 Mo3 S11 104.32(7) . . ?
S2 Mo3 S11 65.66(6) . . ?
S14 Mo3 S11 149.66(7) . . ?
S1 Mo3 S13 166.49(7) . . ?
S2 Mo3 S13 99.01(7) . . ?
S14 Mo3 S13 85.57(7) . . ?
S11 Mo3 S13 80.42(7) . . ?
S1 Mo3 S12 83.94(7) . . ?
S2 Mo3 S12 143.57(7) . . ?
S14 Mo3 S12 72.51(6) . . ?
S11 Mo3 S12 79.44(6) . . ?
S13 Mo3 S12 84.54(7) . . ?
S1 Mo3 S3 101.65(7) . . ?
S2 Mo3 S3 63.17(6) . . ?
S14 Mo3 S3 81.53(6) . . ?
S11 Mo3 S3 123.62(6) . . ?
S13 Mo3 S3 85.57(7) . . ?
S12 Mo3 S3 152.81(6) . . ?
S1 Mo3 Mo1 53.08(5) . . ?
S2 Mo3 Mo1 55.08(5) . . ?
S14 Mo3 Mo1 98.04(6) . . ?
S11 Mo3 Mo1 110.46(5) . . ?
S13 Mo3 Mo1 137.62(5) . . ?
S12 Mo3 Mo1 136.96(6) . . ?
S3 Mo3 Mo1 53.75(5) . . ?
S1 Mo3 Mo2 53.09(5) . . ?
S2 Mo3 Mo2 54.54(5) . . ?
S14 Mo3 Mo2 137.31(5) . . ?
S11 Mo3 Mo2 57.56(5) . . ?
S13 Mo3 Mo2 136.09(5) . . ?
S12 Mo3 Mo2 98.42(6) . . ?
S3 Mo3 Mo2 106.23(5) . . ?
Mo1 Mo3 Mo2 59.83(3) . . ?
Mo1 S1 Mo2 73.51(6) . . ?
Mo1 S1 Mo3 73.49(6) . . ?
Mo2 S1 Mo3 73.70(6) . . ?
Mo3 S2 Mo2 71.31(5) . . ?
Mo3 S2 Mo1 70.73(5) . . ?
Mo2 S2 Mo1 70.49(5) . . ?
C3 S3 Mo1 108.8(3) . . ?
C3 S3 Mo3 114.3(3) . . ?
Mo1 S3 Mo3 67.90(6) . . ?
C1 S4 Mo1 106.1(3) . . ?
C5 S5 Mo1 102.2(3) . . ?
C7 S6 Mo1 102.6(3) . . ?
C9 S7 Mo2 109.8(3) . . ?
C9 S7 Mo1 115.6(2) . . ?
Mo2 S7 Mo1 68.06(5) . . ?
C11 S8 Mo2 107.7(3) . . ?
C13 S9 Mo2 101.8(3) . . ?
C15 S10 Mo2 102.4(3) . . ?
C17 S11 Mo3 109.1(3) . . ?
C17 S11 Mo2 114.7(3) . . ?
Mo3 S11 Mo2 68.46(5) . . ?
C19 S12 Mo3 107.3(3) . . ?
C23 S13 Mo3 101.8(3) . . ?
C21 S14 Mo3 101.6(2) . . ?
C25 N13 C29 105.4(6) . . ?
C25 N13 C31 111.5(6) . . ?
C29 N13 C31 111.4(6) . . ?
C25 N13 C27 111.3(6) . . ?
C29 N13 C27 111.6(6) . . ?
C31 N13 C27 105.8(6) . . ?
C33 N14 C37 108.5(7) . . ?
C33 N14 C35 108.0(8) . . ?
C37 N14 C35 112.5(8) . . ?
C33 N14 C39 110.8(7) . . ?
C37 N14 C39 108.7(7) . . ?
C35 N14 C39 108.3(7) . . ?
C47 N15 C43 107.2(7) . . ?
C47 N15 C41 111.2(7) . . ?
C43 N15 C41 110.6(7) . . ?
C47 N15 C45 110.3(7) . . ?
C43 N15 C45 111.1(7) . . ?
C41 N15 C45 106.4(7) . . ?
C49 N16 C55 110.7(7) . . ?
C49 N16 C53 109.0(8) . . ?
C55 N16 C53 112.3(8) . . ?
C49 N16 C51 111.0(7) . . ?
C55 N16 C51 106.7(9) . . ?
C53 N16 C51 107.1(7) . . ?
C3 C1 C2 119.6(7) . . ?
C3 C1 S4 124.5(6) . . ?
C2 C1 S4 115.8(6) . . ?
N1 C2 C1 178.3(9) . . ?
C1 C3 C4 124.9(7) . . ?
C1 C3 S3 120.5(6) . . ?
C4 C3 S3 114.6(5) . . ?
N2 C4 C3 177.0(8) . . ?
C7 C5 C6 121.4(8) . . ?
C7 C5 S5 123.4(6) . . ?
C6 C5 S5 115.2(6) . . ?
N3 C6 C5 176.8(10) . . ?
C5 C7 C8 120.0(7) . . ?
C5 C7 S6 126.3(6) . . ?
C8 C7 S6 113.7(6) . . ?
N4 C8 C7 174.3(10) . . ?
C11 C9 C10 124.3(7) . . ?
C11 C9 S7 119.7(6) . . ?
C10 C9 S7 116.0(6) . . ?
N5 C10 C9 176.5(9) . . ?
C9 C11 C12 119.0(7) . . ?
C9 C11 S8 123.4(6) . . ?
C12 C11 S8 117.6(6) . . ?
N6 C12 C11 177.9(10) . . ?
C15 C13 C14 117.8(7) . . ?
C15 C13 S9 125.4(6) . . ?
C14 C13 S9 116.8(6) . . ?
N7 C14 C13 176.1(9) . . ?
C13 C15 C16 121.1(7) . . ?
C13 C15 S10 124.6(6) . . ?
C16 C15 S10 114.3(6) . . ?
N8 C16 C15 177.2(9) . . ?
C19 C17 C18 124.1(7) . . ?
C19 C17 S11 120.3(6) . . ?
C18 C17 S11 115.4(6) . . ?
N9 C18 C17 179.8(11) . . ?
C17 C19 C20 122.4(7) . . ?
C17 C19 S12 123.7(6) . . ?
C20 C19 S12 113.9(6) . . ?
N10 C20 C19 176.1(10) . . ?
C23 C21 C22 119.6(7) . . ?
C23 C21 S14 125.8(5) . . ?
C22 C21 S14 114.6(5) . . ?
N12 C22 C21 178.6(8) . . ?
C21 C23 C24 120.6(7) . . ?
C21 C23 S13 124.6(6) . . ?
C24 C23 S13 114.7(6) . . ?
N11 C24 C23 176.0(9) . . ?
N13 C25 C26 115.5(7) . . ?
N13 C25 H25A 108.4 . . ?
C26 C25 H25A 108.4 . . ?
N13 C25 H25B 108.4 . . ?
C26 C25 H25B 108.4 . . ?
H25A C25 H25B 107.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 N13 114.7(7) . . ?
C28 C27 H27A 108.6 . . ?
N13 C27 H27A 108.6 . . ?
C28 C27 H27B 108.6 . . ?
N13 C27 H27B 108.6 . . ?
H27A C27 H27B 107.6 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N13 C29 C30 115.4(7) . . ?
N13 C29 H29A 108.4 . . ?
C30 C29 H29A 108.4 . . ?
N13 C29 H29B 108.4 . . ?
C30 C29 H29B 108.4 . . ?
H29A C29 H29B 107.5 . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 N13 114.9(7) . . ?
C32 C31 H31A 108.6 . . ?
N13 C31 H31A 108.6 . . ?
C32 C31 H31B 108.6 . . ?
N13 C31 H31B 108.6 . . ?
H31A C31 H31B 107.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N14 C33 C34 116.0(9) . . ?
N14 C33 H33A 108.3 . . ?
C34 C33 H33A 108.3 . . ?
N14 C33 H33B 108.3 . . ?
C34 C33 H33B 108.3 . . ?
H33A C33 H33B 107.4 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 N14 114.8(10) . . ?
C36 C35 H35A 108.6 . . ?
N14 C35 H35A 108.6 . . ?
C36 C35 H35B 108.6 . . ?
N14 C35 H35B 108.6 . . ?
H35A C35 H35B 107.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N14 C37 C38 114.9(8) . . ?
N14 C37 H37A 108.5 . . ?
C38 C37 H37A 108.5 . . ?
N14 C37 H37B 108.5 . . ?
C38 C37 H37B 108.5 . . ?
H37A C37 H37B 107.5 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C40 C39 N14 115.6(8) . . ?
C40 C39 H39A 108.4 . . ?
N14 C39 H39A 108.4 . . ?
C40 C39 H39B 108.4 . . ?
N14 C39 H39B 108.4 . . ?
H39A C39 H39B 107.4 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N15 C41 C42 115.6(7) . . ?
N15 C41 H41A 108.4 . . ?
C42 C41 H41A 108.4 . . ?
N15 C41 H41B 108.4 . . ?
C42 C41 H41B 108.4 . . ?
H41A C41 H41B 107.4 . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N15 C43 C44 115.5(7) . . ?
N15 C43 H43A 108.4 . . ?
C44 C43 H43A 108.4 . . ?
N15 C43 H43B 108.4 . . ?
C44 C43 H43B 108.4 . . ?
H43A C43 H43B 107.5 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 N15 113.5(8) . . ?
C46 C45 H45A 108.9 . . ?
N15 C45 H45A 108.9 . . ?
C46 C45 H45B 108.9 . . ?
N15 C45 H45B 108.9 . . ?
H45A C45 H45B 107.7 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
N15 C47 C48 114.4(7) . . ?
N15 C47 H47A 108.7 . . ?
C48 C47 H47A 108.7 . . ?
N15 C47 H47B 108.7 . . ?
C48 C47 H47B 108.7 . . ?
H47A C47 H47B 107.6 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 N16 117.6(10) . . ?
C50 C49 H49A 107.9 . . ?
N16 C49 H49A 107.9 . . ?
C50 C49 H49B 107.9 . . ?
N16 C49 H49B 107.9 . . ?
H49A C49 H49B 107.2 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 N16 114.4(9) . . ?
C52 C51 H51A 108.6 . . ?
N16 C51 H51A 108.6 . . ?
C52 C51 H51B 108.6 . . ?
N16 C51 H51B 108.6 . . ?
H51A C51 H51B 107.6 . . ?
C51 C52 H52A 109.5 . . ?
C51 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C51 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N16 C53 C54 115.0(8) . . ?
N16 C53 H53A 108.5 . . ?
C54 C53 H53A 108.5 . . ?
N16 C53 H53B 108.5 . . ?
C54 C53 H53B 108.5 . . ?
H53A C53 H53B 107.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56 C55 N16 116.3(8) . . ?
C56 C55 H55A 108.2 . . ?
N16 C55 H55A 108.2 . . ?
C56 C55 H55B 108.2 . . ?
N16 C55 H55B 108.2 . . ?
H55A C55 H55B 107.4 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
N17 C58 C57 178.5(14) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 S1 2.362(2) . ?
Mo1 S6 2.450(2) . ?
Mo1 S2 2.460(2) . ?
Mo1 S3 2.466(2) . ?
Mo1 S5 2.497(2) . ?
Mo1 S4 2.556(2) . ?
Mo1 S7 2.585(2) . ?
Mo1 Mo2 2.8310(10) . ?
Mo1 Mo3 2.8327(11) . ?
Mo2 S1 2.369(2) . ?
Mo2 S2 2.445(2) . ?
Mo2 S10 2.448(2) . ?
Mo2 S7 2.471(2) . ?
Mo2 S9 2.495(2) . ?
Mo2 S8 2.543(2) . ?
Mo2 S11 2.580(2) . ?
Mo2 Mo3 2.8440(12) . ?
Mo3 S1 2.373(2) . ?
Mo3 S2 2.434(2) . ?
Mo3 S14 2.468(2) . ?
Mo3 S11 2.4729(19) . ?
Mo3 S13 2.483(2) . ?
Mo3 S12 2.525(2) . ?
Mo3 S3 2.603(2) . ?
S3 C3 1.769(8) . ?
S4 C1 1.718(8) . ?
S5 C5 1.742(9) . ?
S6 C7 1.726(8) . ?
S7 C9 1.773(8) . ?
S8 C11 1.723(8) . ?
S9 C13 1.718(8) . ?
S10 C15 1.746(8) . ?
S11 C17 1.771(8) . ?
S12 C19 1.736(8) . ?
S13 C23 1.740(8) . ?
S14 C21 1.743(8) . ?
N1 C2 1.154(11) . ?
N2 C4 1.144(10) . ?
N3 C6 1.143(12) . ?
N4 C8 1.142(11) . ?
N5 C10 1.153(11) . ?
N6 C12 1.125(12) . ?
N7 C14 1.140(10) . ?
N8 C16 1.154(11) . ?
N9 C18 1.153(11) . ?
N10 C20 1.120(11) . ?
N11 C24 1.154(12) . ?
N12 C22 1.135(10) . ?
N13 C25 1.507(10) . ?
N13 C29 1.512(11) . ?
N13 C31 1.519(10) . ?
N13 C27 1.521(10) . ?
N14 C33 1.500(12) . ?
N14 C37 1.503(11) . ?
N14 C35 1.524(12) . ?
N14 C39 1.535(11) . ?
N15 C47 1.504(11) . ?
N15 C43 1.510(11) . ?
N15 C41 1.526(12) . ?
N15 C45 1.535(12) . ?
N16 C49 1.494(11) . ?
N16 C55 1.509(12) . ?
N16 C53 1.509(12) . ?
N16 C51 1.545(12) . ?
N17 C58 1.128(16) . ?
C1 C3 1.352(11) . ?
C1 C2 1.444(11) . ?
C3 C4 1.427(11) . ?
C5 C7 1.364(11) . ?
C5 C6 1.436(12) . ?
C7 C8 1.470(12) . ?
C9 C11 1.369(11) . ?
C9 C10 1.416(11) . ?
C11 C12 1.437(12) . ?
C13 C15 1.372(11) . ?
C13 C14 1.448(11) . ?
C15 C16 1.440(11) . ?
C17 C19 1.335(11) . ?
C17 C18 1.432(10) . ?
C19 C20 1.445(12) . ?
C21 C23 1.354(11) . ?
C21 C22 1.453(10) . ?
C23 C24 1.443(12) . ?
C25 C26 1.530(13) . ?
C25 H25A 0.9700 . ?
C25 H25B 0.9700 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 C28 1.504(12) . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.529(13) . ?
C29 H29A 0.9700 . ?
C29 H29B 0.9700 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C32 1.510(12) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 C34 1.523(15) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 C36 1.518(17) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.514(14) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 C40 1.518(14) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 C42 1.537(14) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C44 1.533(13) . ?
C43 H43A 0.9700 . ?
C43 H43B 0.9700 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 C46 1.517(16) . ?
C45 H45A 0.9700 . ?
C45 H45B 0.9700 . ?
C46 H46A 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 C48 1.514(13) . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C49 C50 1.485(14) . ?
C49 H49A 0.9700 . ?
C49 H49B 0.9700 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 C52 1.520(15) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 C54 1.539(14) . ?
C53 H53A 0.9700 . ?
C53 H53B 0.9700 . ?
C54 H54A 0.9600 . ?
C54 H54B 0.9600 . ?
C54 H54C 0.9600 . ?
C55 C56 1.502(14) . ?
C55 H55A 0.9700 . ?
C55 H55B 0.9700 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 C58 1.442(16) . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
