#------------------------------------------------------------------------------
#$Date: 2016-02-18 14:25:00 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176728 $
#$URL: svn://www.crystallography.net/cod/cif/8/10/18/8101892.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_8101892
loop_
_publ_author_name
'Liu-González, M.'
'Sanz-Ruíz, F.'
'Palanca, P.'
'Sanz, V.'
'Pérez-Priede, M.'
'García-Granda, S.'
'García-Rodríguez, E.'
_publ_section_title
;
Crystal structure of bis(tetra-n-butylammonium) bis(2-sulfidopropionato)
disulfidodioxodimolybdate(V), [(NC₄H₉)₄]₂Mo₂O₂S₂(C₂H₄SCOO)
₂
;
_journal_issue                   4
_journal_name_full
'Zeitschrift für Kristallographie - New Crystal Structures'
_journal_page_first              641
_journal_page_last               644
_journal_volume                  220
_journal_year                    2005
_chemical_formula_moiety         '2(C16 H36 N), C6 H8 Mo2 O6 S4'
_chemical_formula_sum            'C38 H80 Mo2 N2 O6 S4'
_chemical_formula_weight         981.16
_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     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_date             2005-05-06
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                96.42(4)
_cell_angle_beta                 99.88(5)
_cell_angle_gamma                101.56(10)
_cell_formula_units_Z            2
_cell_length_a                   11.366(9)
_cell_length_b                   11.429(8)
_cell_length_c                   20.450(12)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14
_cell_measurement_theta_min      6
_cell_volume                     2534(3)
_computing_cell_refinement       'CRYSDA (Beurskens et al., 1999)'
_computing_data_collection       'Nonius CAD-4, 1994'
_computing_data_reduction
;              
REFLEX (García-Granda et al., 1999; Grant & Gabe, 1978; Lehman & Larsen, 
1974)
;
_computing_molecular_graphics    'PLATON (Spek, 2000)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF (Beurskens et al., 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'Nonius CAD4'
_diffrn_measurement_method       omega/2Theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            10209
_diffrn_reflns_theta_full        25.98
_diffrn_reflns_theta_max         25.98
_diffrn_reflns_theta_min         1.02
_diffrn_standards_decay_%        4.24
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.698
_exptl_absorpt_correction_T_max  0.8909
_exptl_absorpt_correction_T_min  0.7976
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   '(Parkin et al.,1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.286
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.801
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     472
_refine_ls_number_reflns         9916
_refine_ls_number_restraints     49
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.2327
_refine_ls_R_factor_gt           0.0941
_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)+(0.1365P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2278
_refine_ls_wR_factor_ref         0.3097
_reflns_number_gt                3653
_reflns_number_total             9916
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-1682.cff
_cod_data_source_block           II
_cod_original_cell_volume        2535(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8101892
#BEGIN Tags that were not found in dictionaries:
_diffrn_reflns_av_sigmai/net     'I 0.1431'
#END Tags that were not found in dictionaries
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_Wyckoff_symbol
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
S1 S -0.1718(4) 0.1269(4) 0.7432(2) 0.0984(12) Uani 1 2 i d . . .
S2 S 0.0394(3) -0.0640(3) 0.73300(17) 0.0800(10) Uani 1 2 i d . . .
O1 O -0.1147(8) -0.0027(9) 0.6013(4) 0.094(3) Uani 1 2 i d . . .
O2 O 0.1093(9) 0.2188(8) 0.7220(5) 0.104(3) Uani 1 2 i d . . .
Mo1 Mo -0.14474(11) -0.03717(11) 0.67417(6) 0.0772(4) Uani 1 2 i d D . .
O3B O -0.3350(7) -0.0703(8) 0.6442(5) 0.105(3) Uani 1 2 i d D . .
C1B C -0.4024(13) -0.1761(14) 0.6209(7) 0.108(5) Uani 1 2 i d D . .
C2B C -0.3555(11) -0.2842(13) 0.6431(8) 0.121(6) Uani 1 2 i d D . .
H2L H -0.3663 -0.3421 0.6022 0.145 Uiso 1 2 i calc R . .
S2B S -0.1969(4) -0.2482(3) 0.6787(2) 0.0984(12) Uani 1 2 i d D . .
O4B O -0.5031(9) -0.1952(10) 0.5830(6) 0.134(4) Uani 1 2 i d D . .
C3B C -0.4335(14) -0.346(2) 0.6863(12) 0.223(14) Uani 1 2 i d D . .
H3M H -0.4055 -0.4160 0.6978 0.335 Uiso 1 2 i calc R . .
H3L H -0.5170 -0.3693 0.6625 0.335 Uiso 1 2 i calc R . .
H3N H -0.4282 -0.2913 0.7266 0.335 Uiso 1 2 i calc R . .
Mo2 Mo 0.03703(11) 0.13398(11) 0.76931(6) 0.0771(4) Uani 1 2 i d D . .
O3C O 0.0221(9) 0.2612(8) 0.8482(4) 0.096(3) Uani 1 2 i d D . .
C1C C 0.1061(14) 0.2990(12) 0.9014(7) 0.112(6) Uani 1 2 i d D . .
C2C C 0.2178(13) 0.2423(12) 0.9100(7) 0.130(6) Uani 1 2 i d D . .
H2O H 0.2341 0.2279 0.9567 0.156 Uiso 1 2 i calc R . .
S2C S 0.1857(4) 0.0990(4) 0.85863(19) 0.1019(13) Uani 1 2 i d D . .
O4C O 0.1032(11) 0.3766(9) 0.9479(5) 0.129(4) Uani 1 2 i d D . .
C3C C 0.3272(15) 0.3290(15) 0.9006(15) 0.260(17) Uani 1 2 i d D . .
H3P H 0.3969 0.2930 0.9067 0.390 Uiso 1 2 i calc R . .
H3Q H 0.3426 0.4009 0.9328 0.390 Uiso 1 2 i calc R . .
H3O H 0.3130 0.3494 0.8560 0.390 Uiso 1 2 i calc R . .
N1 N 0.9917(10) 0.3393(9) 0.1289(5) 0.092(4) Uani 1 2 i d D . .
C19 C 0.8424(10) 0.0231(14) 0.4272(7) 0.097(5) Uani 1 2 i d D . .
H19A H 0.8418 0.0176 0.3795 0.116 Uiso 1 2 i calc R . .
H19B H 0.8867 -0.0347 0.4447 0.116 Uiso 1 2 i calc R . .
N2 N 0.6332(8) -0.1205(9) 0.3934(4) 0.086(3) Uani 1 2 i d D . .
C35 C 1.0971(19) 0.1906(16) 0.0724(8) 0.145(7) Uani 1 2 i d D . .
H35A H 1.1707 0.2514 0.0734 0.174 Uiso 1 2 i calc R . .
H35B H 1.0410 0.1867 0.0303 0.174 Uiso 1 2 i calc R . .
C10 C 0.5105(10) -0.1361(12) 0.4149(6) 0.087(4) Uani 1 2 i d D . .
H10A H 0.5234 -0.1395 0.4627 0.104 Uiso 1 2 i calc R . .
H10B H 0.4777 -0.0655 0.4074 0.104 Uiso 1 2 i calc R . .
C18 C 0.7142(9) -0.0083(11) 0.4377(6) 0.077(4) Uani 1 2 i d D . .
H18A H 0.6768 0.0595 0.4302 0.092 Uiso 1 2 i calc R . .
H18B H 0.7163 -0.0192 0.4842 0.092 Uiso 1 2 i calc R . .
C38 C 1.0885(15) 0.4461(12) 0.1211(8) 0.112(6) Uani 1 2 i d D . .
H38A H 1.1086 0.4306 0.0772 0.134 Uiso 1 2 i calc R . .
H38B H 1.0528 0.5165 0.1217 0.134 Uiso 1 2 i calc R . .
C22 C 0.6192(14) -0.1132(15) 0.3191(5) 0.112(5) Uani 1 2 i d D . .
H22A H 0.6984 -0.1095 0.3067 0.134 Uiso 1 2 i calc R . .
H22B H 0.5642 -0.1868 0.2943 0.134 Uiso 1 2 i calc R . .
C14 C 0.6897(14) -0.2286(12) 0.4009(7) 0.104(5) Uani 1 2 i d D . .
H14A H 0.6361 -0.2982 0.3714 0.124 Uiso 1 2 i calc R . .
H14B H 0.7670 -0.2134 0.3859 0.124 Uiso 1 2 i calc R . .
C13 C 0.1983(14) -0.3632(14) 0.3781(9) 0.139(7) Uani 1 2 i d D . .
H13A H 0.1305 -0.3634 0.4003 0.208 Uiso 1 2 i calc R . .
H13B H 0.2259 -0.4367 0.3818 0.208 Uiso 1 2 i calc R . .
H13C H 0.1728 -0.3573 0.3315 0.208 Uiso 1 2 i calc R . .
C12 C 0.3007(11) -0.2573(12) 0.4101(8) 0.106(5) Uani 1 2 i d D . .
H12A H 0.3233 -0.2630 0.4574 0.128 Uiso 1 2 i calc R . .
H12B H 0.2708 -0.1840 0.4070 0.128 Uiso 1 2 i calc R . .
C30 C 0.8849(14) 0.3222(15) 0.0707(7) 0.120(6) Uani 1 2 i d D . .
H30A H 0.8599 0.3984 0.0702 0.144 Uiso 1 2 i calc R . .
H30B H 0.9148 0.3062 0.0296 0.144 Uiso 1 2 i calc R . .
C34 C 1.0393(15) 0.2246(11) 0.1296(7) 0.103(5) Uani 1 2 i d D . .
H34A H 1.0989 0.2333 0.1710 0.123 Uiso 1 2 i calc R . .
H34B H 0.9715 0.1584 0.1307 0.123 Uiso 1 2 i calc R . .
C24 C 0.547(2) -0.027(2) 0.2193(7) 0.189(12) Uani 1 2 i d D . .
H24A H 0.6152 -0.0521 0.2031 0.227 Uiso 1 2 i calc R . .
H24B H 0.4730 -0.0880 0.2007 0.227 Uiso 1 2 i calc R . .
C26 C 0.9518(15) 0.3575(13) 0.1954(6) 0.106(5) Uani 1 2 i d D . .
H26A H 0.8908 0.2863 0.1977 0.127 Uiso 1 2 i calc R . .
H26B H 1.0220 0.3621 0.2308 0.127 Uiso 1 2 i calc R . .
C15 C 0.7122(14) -0.2594(13) 0.4701(7) 0.111(5) Uani 1 2 i d D . .
H15A H 0.6349 -0.2814 0.4847 0.134 Uiso 1 2 i calc R . .
H15B H 0.7628 -0.1896 0.5009 0.134 Uiso 1 2 i calc R . .
C21 C 0.8647(16) 0.2504(14) 0.4290(10) 0.143(7) Uani 1 2 i d D . .
H21A H 0.9076 0.3282 0.4534 0.215 Uiso 1 2 i calc R . .
H21B H 0.7785 0.2408 0.4279 0.215 Uiso 1 2 i calc R . .
H21C H 0.8791 0.2442 0.3839 0.215 Uiso 1 2 i calc R . .
C20 C 0.9100(14) 0.1535(12) 0.4629(7) 0.116(6) Uani 1 2 i d D . .
H20A H 0.8988 0.1627 0.5090 0.139 Uiso 1 2 i calc R . .
H20B H 0.9971 0.1637 0.4637 0.139 Uiso 1 2 i calc R . .
C11 C 0.4183(11) -0.2458(13) 0.3791(7) 0.106(5) Uani 1 2 i d D . .
H11A H 0.4518 -0.3168 0.3835 0.127 Uiso 1 2 i calc R . .
H11B H 0.3978 -0.2398 0.3318 0.127 Uiso 1 2 i calc R . .
C31 C 0.7735(17) 0.2263(18) 0.0679(10) 0.160(8) Uani 1 2 i d D . .
H31A H 0.7472 0.2310 0.1106 0.192 Uiso 1 2 i calc R . .
H31B H 0.7889 0.1467 0.0567 0.192 Uiso 1 2 i calc R . .
C28 C 0.864(2) 0.4692(19) 0.2806(10) 0.180(11) Uani 1 2 i d D . .
H28A H 0.9209 0.4384 0.3113 0.216 Uiso 1 2 i calc R . .
H28B H 0.8654 0.5515 0.2990 0.216 Uiso 1 2 i calc R . .
C23 C 0.5718(15) -0.0083(15) 0.2980(7) 0.121(6) Uani 1 2 i d D . .
H23A H 0.6314 0.0665 0.3164 0.145 Uiso 1 2 i calc R . .
H23B H 0.4965 -0.0051 0.3138 0.145 Uiso 1 2 i calc R . .
C16 C 0.7781(19) -0.3674(16) 0.4714(15) 0.197(12) Uani 1 2 i d D . .
H16A H 0.8186 -0.3725 0.4334 0.236 Uiso 1 2 i calc R . .
H16B H 0.8399 -0.3539 0.5122 0.236 Uiso 1 2 i calc R . .
C32 C 0.675(3) 0.253(3) 0.011(2) 0.40(4) Uani 1 2 i d D . .
H32A H 0.6437 0.3230 0.0251 0.482 Uiso 1 2 i calc R . .
H32B H 0.7031 0.2604 -0.0305 0.482 Uiso 1 2 i calc R . .
C25 C 0.535(4) 0.093(2) 0.1993(14) 0.306(19) Uani 1 2 i d D . .
H25A H 0.5187 0.0859 0.1512 0.460 Uiso 1 2 i calc R . .
H25B H 0.6091 0.1520 0.2178 0.460 Uiso 1 2 i calc R . .
H25C H 0.4679 0.1168 0.2161 0.460 Uiso 1 2 i calc R . .
C27 C 0.900(2) 0.4652(15) 0.2099(9) 0.156(8) Uani 1 2 i d D . .
H27A H 0.8288 0.4618 0.1756 0.187 Uiso 1 2 i calc R . .
H27B H 0.9608 0.5380 0.2091 0.187 Uiso 1 2 i calc R . .
C29 C 0.738(2) 0.392(4) 0.2708(16) 0.35(3) Uani 1 2 i d D . .
H29A H 0.7120 0.3928 0.3132 0.532 Uiso 1 2 i calc R . .
H29B H 0.7374 0.3109 0.2528 0.532 Uiso 1 2 i calc R . .
H29C H 0.6822 0.4235 0.2402 0.532 Uiso 1 2 i calc R . .
C39 C 1.2047(17) 0.4768(18) 0.1721(10) 0.160(8) Uani 1 2 i d D . .
H39A H 1.2437 0.4087 0.1723 0.192 Uiso 1 2 i calc R . .
H39B H 1.1884 0.4970 0.2166 0.192 Uiso 1 2 i calc R . .
C17 C 0.687(3) -0.483(2) 0.468(2) 0.36(3) Uani 1 2 i d D . .
H17A H 0.7285 -0.5483 0.4699 0.547 Uiso 1 2 i calc R . .
H17B H 0.6276 -0.4975 0.4271 0.547 Uiso 1 2 i calc R . .
H17C H 0.6467 -0.4774 0.5056 0.547 Uiso 1 2 i calc R . .
C36 C 1.130(2) 0.0647(17) 0.0773(13) 0.201(11) Uani 1 2 i d D . .
H36A H 1.0761 0.0163 0.1008 0.241 Uiso 1 2 i calc R . .
H36B H 1.1241 0.0209 0.0329 0.241 Uiso 1 2 i calc R . .
C33 C 0.585(3) 0.136(3) 0.0084(19) 0.35(3) Uani 1 2 i d D . .
H33A H 0.5174 0.1275 -0.0285 0.532 Uiso 1 2 i calc R . .
H33B H 0.5551 0.1359 0.0496 0.532 Uiso 1 2 i calc R . .
H33C H 0.6245 0.0702 0.0024 0.532 Uiso 1 2 i calc R . .
C40 C 1.290(2) 0.588(2) 0.1528(17) 0.233(14) Uani 1 2 i d D . .
H40A H 1.2656 0.5939 0.1056 0.280 Uiso 1 2 i calc R . .
H40B H 1.2870 0.6623 0.1796 0.280 Uiso 1 2 i calc R . .
C37 C 1.259(2) 0.094(3) 0.116(2) 0.38(3) Uani 1 2 i d D . .
H37A H 1.2872 0.0207 0.1192 0.563 Uiso 1 2 i calc R . .
H37B H 1.2629 0.1352 0.1597 0.563 Uiso 1 2 i calc R . .
H37C H 1.3105 0.1450 0.0926 0.563 Uiso 1 2 i calc R . .
C41 C 1.415(3) 0.563(4) 0.167(3) 0.47(4) Uani 1 2 i d D . .
H41A H 1.4740 0.6305 0.1599 0.699 Uiso 1 2 i calc R . .
H41B H 1.4174 0.4919 0.1379 0.699 Uiso 1 2 i calc R . .
H41C H 1.4342 0.5499 0.2130 0.699 Uiso 1 2 i calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Mo Mo -1.6832 0.6857 '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'
O O 0.0106 0.0060 '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'
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
Mo1 S1 Mo2 75.16(14) . . ?
Mo2 S2 Mo1 75.43(14) . . ?
O1 Mo1 O3B 95.5(4) . . yes
O1 Mo1 S1 112.7(4) . . yes
O3B Mo1 S1 83.4(3) . . yes
O1 Mo1 S2 104.8(3) . . yes
O3B Mo1 S2 155.8(3) . . yes
S1 Mo1 S2 100.40(16) . . yes
O1 Mo1 S2B 114.6(4) . . yes
O3B Mo1 S2B 80.1(3) . . yes
S1 Mo1 S2B 130.97(16) . . yes
S2 Mo1 S2B 79.55(16) . . yes
O1 Mo1 Mo2 103.2(4) . . ?
O3B Mo1 Mo2 135.8(3) . . ?
S1 Mo1 Mo2 52.46(12) . . ?
S2 Mo1 Mo2 52.05(11) . . ?
S2B Mo1 Mo2 124.90(12) . . ?
C1B O3B Mo1 123.1(8) . . ?
O4B C1B O3B 124.1(13) . . ?
O4B C1B C2B 118.3(14) . . ?
O3B C1B C2B 117.6(11) . . ?
C3B C2B C1B 110.6(12) . . ?
C3B C2B S2B 113.7(10) . . ?
C1B C2B S2B 113.1(10) . . ?
C3B C2B H2L 106.2 . . ?
C1B C2B H2L 106.2 . . ?
S2B C2B H2L 106.2 . . ?
C2B S2B Mo1 101.4(5) . . ?
C2B C3B H3M 109.5 . . ?
C2B C3B H3L 109.5 . . ?
H3M C3B H3L 109.5 . . ?
C2B C3B H3N 109.5 . . ?
H3M C3B H3N 109.5 . . ?
H3L C3B H3N 109.5 . . ?
O2 Mo2 O3C 102.9(4) . . yes
O2 Mo2 S2 107.4(4) . . yes
O3C Mo2 S2 147.2(3) . . yes
O2 Mo2 S1 109.9(4) . . yes
O3C Mo2 S1 79.9(3) . . yes
S2 Mo2 S1 100.77(18) . . yes
O2 Mo2 S2C 108.5(4) . . yes
O3C Mo2 S2C 79.3(2) . . yes
S2 Mo2 S2C 79.59(15) . . yes
S1 Mo2 S2C 139.42(16) . . yes
O2 Mo2 Mo1 103.1(4) . . ?
O3C Mo2 Mo1 131.1(3) . . ?
S2 Mo2 Mo1 52.53(11) . . ?
S1 Mo2 Mo1 52.37(13) . . ?
S2C Mo2 Mo1 128.73(12) . . ?
C1C O3C Mo2 123.0(8) . . ?
O4C C1C O3C 125.2(13) . . ?
O4C C1C C2C 116.2(14) . . ?
O3C C1C C2C 118.6(11) . . ?
C3C C2C C1C 110.2(12) . . ?
C3C C2C S2C 114.7(11) . . ?
C1C C2C S2C 111.0(10) . . ?
C3C C2C H2O 106.8 . . ?
C1C C2C H2O 106.8 . . ?
S2C C2C H2O 106.8 . . ?
C2C S2C Mo2 98.8(5) . . ?
C2C C3C H3P 109.5 . . ?
C2C C3C H3Q 109.5 . . ?
H3P C3C H3Q 109.5 . . ?
C2C C3C H3O 109.5 . . ?
H3P C3C H3O 109.5 . . ?
H3Q C3C H3O 109.5 . . ?
C26 N1 C30 111.3(11) . . ?
C26 N1 C38 111.7(10) . . ?
C30 N1 C38 107.6(11) . . ?
C26 N1 C34 104.3(9) . . ?
C30 N1 C34 109.8(11) . . ?
C38 N1 C34 112.2(11) . . ?
C18 C19 C20 111.7(11) . . ?
C18 C19 H19A 109.3 . . ?
C20 C19 H19A 109.3 . . ?
C18 C19 H19B 109.3 . . ?
C20 C19 H19B 109.3 . . ?
H19A C19 H19B 107.9 . . ?
C14 N2 C22 103.4(9) . . ?
C14 N2 C18 110.8(10) . . ?
C22 N2 C18 113.6(10) . . ?
C14 N2 C10 112.5(10) . . ?
C22 N2 C10 111.2(10) . . ?
C18 N2 C10 105.6(8) . . ?
C34 C35 C36 109.8(13) . . ?
C34 C35 H35A 109.7 . . ?
C36 C35 H35A 109.7 . . ?
C34 C35 H35B 109.7 . . ?
C36 C35 H35B 109.7 . . ?
H35A C35 H35B 108.2 . . ?
C11 C10 N2 114.2(10) . . ?
C11 C10 H10A 108.7 . . ?
N2 C10 H10A 108.7 . . ?
C11 C10 H10B 108.7 . . ?
N2 C10 H10B 108.7 . . ?
H10A C10 H10B 107.6 . . ?
C19 C18 N2 115.4(10) . . ?
C19 C18 H18A 108.4 . . ?
N2 C18 H18A 108.4 . . ?
C19 C18 H18B 108.4 . . ?
N2 C18 H18B 108.4 . . ?
H18A C18 H18B 107.5 . . ?
C39 C38 N1 116.8(12) . . ?
C39 C38 H38A 108.1 . . ?
N1 C38 H38A 108.1 . . ?
C39 C38 H38B 108.1 . . ?
N1 C38 H38B 108.1 . . ?
H38A C38 H38B 107.3 . . ?
C23 C22 N2 114.8(11) . . ?
C23 C22 H22A 108.6 . . ?
N2 C22 H22A 108.6 . . ?
C23 C22 H22B 108.6 . . ?
N2 C22 H22B 108.6 . . ?
H22A C22 H22B 107.5 . . ?
C15 C14 N2 115.3(10) . . ?
C15 C14 H14A 108.4 . . ?
N2 C14 H14A 108.4 . . ?
C15 C14 H14B 108.4 . . ?
N2 C14 H14B 108.4 . . ?
H14A C14 H14B 107.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C13 C12 C11 115.2(12) . . ?
C13 C12 H12A 108.5 . . ?
C11 C12 H12A 108.5 . . ?
C13 C12 H12B 108.5 . . ?
C11 C12 H12B 108.5 . . ?
H12A C12 H12B 107.5 . . ?
C31 C30 N1 118.8(14) . . ?
C31 C30 H30A 107.6 . . ?
N1 C30 H30A 107.6 . . ?
C31 C30 H30B 107.6 . . ?
N1 C30 H30B 107.6 . . ?
H30A C30 H30B 107.0 . . ?
C35 C34 N1 116.2(11) . . ?
C35 C34 H34A 108.2 . . ?
N1 C34 H34A 108.2 . . ?
C35 C34 H34B 108.2 . . ?
N1 C34 H34B 108.2 . . ?
H34A C34 H34B 107.4 . . ?
C25 C24 C23 106.2(19) . . ?
C25 C24 H24A 110.5 . . ?
C23 C24 H24A 110.5 . . ?
C25 C24 H24B 110.5 . . ?
C23 C24 H24B 110.5 . . ?
H24A C24 H24B 108.7 . . ?
C27 C26 N1 117.2(11) . . ?
C27 C26 H26A 108.0 . . ?
N1 C26 H26A 108.0 . . ?
C27 C26 H26B 108.0 . . ?
N1 C26 H26B 108.0 . . ?
H26A C26 H26B 107.2 . . ?
C14 C15 C16 109.8(15) . . ?
C14 C15 H15A 109.7 . . ?
C16 C15 H15A 109.7 . . ?
C14 C15 H15B 109.7 . . ?
C16 C15 H15B 109.7 . . ?
H15A C15 H15B 108.2 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C21 C20 C19 112.9(14) . . ?
C21 C20 H20A 109.0 . . ?
C19 C20 H20A 109.0 . . ?
C21 C20 H20B 109.0 . . ?
C19 C20 H20B 109.0 . . ?
H20A C20 H20B 107.8 . . ?
C10 C11 C12 109.2(10) . . ?
C10 C11 H11A 109.8 . . ?
C12 C11 H11A 109.8 . . ?
C10 C11 H11B 109.8 . . ?
C12 C11 H11B 109.8 . . ?
H11A C11 H11B 108.3 . . ?
C30 C31 C32 104.5(16) . . ?
C30 C31 H31A 110.9 . . ?
C32 C31 H31A 110.9 . . ?
C30 C31 H31B 110.9 . . ?
C32 C31 H31B 110.9 . . ?
H31A C31 H31B 108.9 . . ?
C29 C28 C27 107(2) . . ?
C29 C28 H28A 110.3 . . ?
C27 C28 H28A 110.3 . . ?
C29 C28 H28B 110.3 . . ?
C27 C28 H28B 110.3 . . ?
H28A C28 H28B 108.5 . . ?
C22 C23 C24 106.7(13) . . ?
C22 C23 H23A 110.4 . . ?
C24 C23 H23A 110.4 . . ?
C22 C23 H23B 110.4 . . ?
C24 C23 H23B 110.4 . . ?
H23A C23 H23B 108.6 . . ?
C17 C16 C15 110.1(18) . . ?
C17 C16 H16A 109.6 . . ?
C15 C16 H16A 109.6 . . ?
C17 C16 H16B 109.6 . . ?
C15 C16 H16B 109.6 . . ?
H16A C16 H16B 108.2 . . ?
C33 C32 C31 94.5(18) . . ?
C33 C32 H32A 112.8 . . ?
C31 C32 H32A 112.8 . . ?
C33 C32 H32B 112.8 . . ?
C31 C32 H32B 112.8 . . ?
H32A C32 H32B 110.3 . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 C27 C28 110.0(13) . . ?
C26 C27 H27A 109.7 . . ?
C28 C27 H27A 109.7 . . ?
C26 C27 H27B 109.7 . . ?
C28 C27 H27B 109.7 . . ?
H27A C27 H27B 108.2 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C38 C39 C40 107.2(16) . . ?
C38 C39 H39A 110.3 . . ?
C40 C39 H39A 110.3 . . ?
C38 C39 H39B 110.3 . . ?
C40 C39 H39B 110.3 . . ?
H39A C39 H39B 108.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C37 C36 C35 105(2) . . ?
C37 C36 H36A 110.8 . . ?
C35 C36 H36A 110.8 . . ?
C37 C36 H36B 110.8 . . ?
C35 C36 H36B 110.8 . . ?
H36A C36 H36B 108.9 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C41 C40 C39 104(2) . . ?
C41 C40 H40A 110.9 . . ?
C39 C40 H40A 110.9 . . ?
C41 C40 H40B 110.9 . . ?
C39 C40 H40B 110.9 . . ?
H40A C40 H40B 108.9 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C40 C41 H41A 109.5 . . ?
C40 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C40 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
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
S1 Mo1 2.322(4) . yes
S1 Mo2 2.325(4) . yes
S2 Mo2 2.309(4) . yes
S2 Mo1 2.324(4) . yes
O1 Mo1 1.657(8) . yes
O2 Mo2 1.647(8) . yes
Mo1 O3B 2.088(8) . yes
Mo1 S2B 2.382(4) . yes
Mo1 Mo2 2.834(4) . yes
O3B C1B 1.286(14) . ?
C1B O4B 1.231(13) . ?
C1B C2B 1.523(16) . ?
C2B C3B 1.49(3) . ?
C2B S2B 1.771(12) . ?
C2B H2L 0.9800 . ?
C3B H3M 0.9600 . ?
C3B H3L 0.9600 . ?
C3B H3N 0.9600 . ?
Mo2 O3C 2.100(7) . yes
Mo2 S2C 2.393(4) . yes
O3C C1C 1.287(14) . ?
C1C O4C 1.234(13) . ?
C1C C2C 1.531(16) . ?
C2C C3C 1.48(2) . ?
C2C S2C 1.778(12) . ?
C2C H2O 0.9800 . ?
C3C H3P 0.9600 . ?
C3C H3Q 0.9600 . ?
C3C H3O 0.9600 . ?
N1 C26 1.512(17) . ?
N1 C30 1.512(18) . ?
N1 C38 1.514(19) . ?
N1 C34 1.516(18) . ?
C19 C18 1.488(17) . ?
C19 C20 1.57(2) . ?
C19 H19A 0.9700 . ?
C19 H19B 0.9700 . ?
N2 C14 1.513(18) . ?
N2 C22 1.514(7) . ?
N2 C18 1.514(15) . ?
N2 C10 1.516(15) . ?
C35 C34 1.49(2) . ?
C35 C36 1.57(3) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C10 C11 1.487(19) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C18 H18A 0.9700 . ?
C18 H18B 0.9700 . ?
C38 C39 1.49(3) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C22 C23 1.49(2) . ?
C22 H22A 0.9700 . ?
C22 H22B 0.9700 . ?
C14 C15 1.49(2) . ?
C14 H14A 0.9700 . ?
C14 H14B 0.9700 . ?
C13 C12 1.50(2) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C12 C11 1.564(19) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C30 C31 1.49(3) . ?
C30 H30A 0.9700 . ?
C30 H30B 0.9700 . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C24 C25 1.50(3) . ?
C24 C23 1.57(2) . ?
C24 H24A 0.9700 . ?
C24 H24B 0.9700 . ?
C26 C27 1.49(2) . ?
C26 H26A 0.9700 . ?
C26 H26B 0.9700 . ?
C15 C16 1.57(3) . ?
C15 H15A 0.9700 . ?
C15 H15B 0.9700 . ?
C21 C20 1.50(2) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C20 H20A 0.9700 . ?
C20 H20B 0.9700 . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C31 C32 1.57(4) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C28 C29 1.49(4) . ?
C28 C27 1.57(3) . ?
C28 H28A 0.9700 . ?
C28 H28B 0.9700 . ?
C23 H23A 0.9700 . ?
C23 H23B 0.9700 . ?
C16 C17 1.49(3) . ?
C16 H16A 0.9700 . ?
C16 H16B 0.9700 . ?
C32 C33 1.50(5) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C27 H27A 0.9700 . ?
C27 H27B 0.9700 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C39 C40 1.57(3) . ?
C39 H39A 0.9700 . ?
C39 H39B 0.9700 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C36 C37 1.50(4) . ?
C36 H36A 0.9700 . ?
C36 H36B 0.9700 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C40 C41 1.49(5) . ?
C40 H40A 0.9700 . ?
C40 H40B 0.9700 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
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
Mo2 S1 Mo1 O1 -89.4(4) . . . . ?
Mo2 S1 Mo1 O3B 177.4(3) . . . . ?
Mo2 S1 Mo1 S2 21.63(14) . . . . ?
Mo2 S1 Mo1 S2B 106.76(19) . . . . ?
Mo2 S2 Mo1 O1 95.3(4) . . . . ?
Mo2 S2 Mo1 O3B -118.8(7) . . . . ?
Mo2 S2 Mo1 S1 -21.76(14) . . . . ?
Mo2 S2 Mo1 S2B -151.85(14) . . . . ?
O1 Mo1 O3B C1B 93.9(11) . . . . ?
S1 Mo1 O3B C1B -153.8(11) . . . . ?
S2 Mo1 O3B C1B -53.2(15) . . . . ?
S2B Mo1 O3B C1B -20.1(11) . . . . ?
Mo2 Mo1 O3B C1B -150.9(10) . . . . ?
Mo1 O3B C1B O4B -154.4(12) . . . . ?
Mo1 O3B C1B C2B 27.1(17) . . . . ?
O4B C1B C2B C3B -66.4(19) . . . . ?
O3B C1B C2B C3B 112.1(17) . . . . ?
O4B C1B C2B S2B 164.7(13) . . . . ?
O3B C1B C2B S2B -16.8(17) . . . . ?
C3B C2B S2B Mo1 -125.7(13) . . . . ?
C1B C2B S2B Mo1 1.6(11) . . . . ?
O1 Mo1 S2B C2B -84.2(6) . . . . ?
O3B Mo1 S2B C2B 7.3(6) . . . . ?
S1 Mo1 S2B C2B 79.4(6) . . . . ?
S2 Mo1 S2B C2B 174.2(5) . . . . ?
Mo2 Mo1 S2B C2B 147.2(5) . . . . ?
Mo1 S2 Mo2 O2 -93.3(4) . . . . ?
Mo1 S2 Mo2 O3C 109.8(5) . . . . ?
Mo1 S2 Mo2 S1 21.75(13) . . . . ?
Mo1 S2 Mo2 S2C 160.44(14) . . . . ?
Mo1 S1 Mo2 O2 91.4(4) . . . . ?
Mo1 S1 Mo2 O3C -168.5(3) . . . . ?
Mo1 S1 Mo2 S2 -21.80(13) . . . . ?
Mo1 S1 Mo2 S2C -108.3(2) . . . . ?
O1 Mo1 Mo2 O2 3.4(5) . . . . ?
O3B Mo1 Mo2 O2 -108.9(5) . . . . ?
S1 Mo1 Mo2 O2 -105.3(4) . . . . ?
S2 Mo1 Mo2 O2 102.1(4) . . . . ?
S2B Mo1 Mo2 O2 136.6(4) . . . . ?
O1 Mo1 Mo2 O3C 123.8(5) . . . . ?
O3B Mo1 Mo2 O3C 11.5(5) . . . . ?
S1 Mo1 Mo2 O3C 15.1(3) . . . . ?
S2 Mo1 Mo2 O3C -137.5(3) . . . . ?
S2B Mo1 Mo2 O3C -103.1(4) . . . . ?
O1 Mo1 Mo2 S2 -98.7(3) . . . . ?
O3B Mo1 Mo2 S2 149.0(4) . . . . ?
S1 Mo1 Mo2 S2 152.63(17) . . . . ?
S2B Mo1 Mo2 S2 34.45(17) . . . . ?
O1 Mo1 Mo2 S1 108.7(3) . . . . ?
O3B Mo1 Mo2 S1 -3.6(4) . . . . ?
S2 Mo1 Mo2 S1 -152.63(17) . . . . ?
S2B Mo1 Mo2 S1 -118.2(2) . . . . ?
O1 Mo1 Mo2 S2C -123.6(3) . . . . ?
O3B Mo1 Mo2 S2C 124.0(4) . . . . ?
S1 Mo1 Mo2 S2C 127.7(2) . . . . ?
S2 Mo1 Mo2 S2C -24.97(17) . . . . ?
S2B Mo1 Mo2 S2C 9.5(2) . . . . ?
O2 Mo2 O3C C1C -87.2(12) . . . . ?
S2 Mo2 O3C C1C 70.2(13) . . . . ?
S1 Mo2 O3C C1C 164.4(11) . . . . ?
S2C Mo2 O3C C1C 19.5(11) . . . . ?
Mo1 Mo2 O3C C1C 152.3(10) . . . . ?
Mo2 O3C C1C O4C 177.3(11) . . . . ?
Mo2 O3C C1C C2C -4.5(18) . . . . ?
O4C C1C C2C C3C -73.9(18) . . . . ?
O3C C1C C2C C3C 107.8(18) . . . . ?
O4C C1C C2C S2C 158.0(12) . . . . ?
O3C C1C C2C S2C -20.3(16) . . . . ?
C3C C2C S2C Mo2 -96.2(14) . . . . ?
C1C C2C S2C Mo2 29.5(10) . . . . ?
O2 Mo2 S2C C2C 76.4(6) . . . . ?
O3C Mo2 S2C C2C -23.8(6) . . . . ?
S2 Mo2 S2C C2C -178.6(5) . . . . ?
S1 Mo2 S2C C2C -84.1(6) . . . . ?
Mo1 Mo2 S2C C2C -158.7(5) . . . . ?
C14 N2 C10 C11 -56.4(15) . . . . ?
C22 N2 C10 C11 59.0(15) . . . . ?
C18 N2 C10 C11 -177.4(11) . . . . ?
C20 C19 C18 N2 167.4(10) . . . . ?
C14 N2 C18 C19 55.9(13) . . . . ?
C22 N2 C18 C19 -59.9(14) . . . . ?
C10 N2 C18 C19 178.0(11) . . . . ?
C26 N1 C38 C39 59.7(18) . . . . ?
C30 N1 C38 C39 -177.9(16) . . . . ?
C34 N1 C38 C39 -57.0(18) . . . . ?
C14 N2 C22 C23 -176.4(14) . . . . ?
C18 N2 C22 C23 -56.4(16) . . . . ?
C10 N2 C22 C23 62.6(17) . . . . ?
C22 N2 C14 C15 -178.9(14) . . . . ?
C18 N2 C14 C15 59.1(16) . . . . ?
C10 N2 C14 C15 -58.9(16) . . . . ?
C26 N1 C30 C31 -54.2(19) . . . . ?
C38 N1 C30 C31 -176.9(16) . . . . ?
C34 N1 C30 C31 60.7(19) . . . . ?
C36 C35 C34 N1 -174.9(16) . . . . ?
C26 N1 C34 C35 -174.0(15) . . . . ?
C30 N1 C34 C35 66.7(18) . . . . ?
C38 N1 C34 C35 -53.0(18) . . . . ?
C30 N1 C26 C27 -61.9(19) . . . . ?
C38 N1 C26 C27 58.4(19) . . . . ?
C34 N1 C26 C27 179.8(16) . . . . ?
N2 C14 C15 C16 -176.5(14) . . . . ?
C18 C19 C20 C21 -71.6(16) . . . . ?
N2 C10 C11 C12 175.0(11) . . . . ?
C13 C12 C11 C10 178.9(13) . . . . ?
N1 C30 C31 C32 168(2) . . . . ?
N2 C22 C23 C24 -172.5(14) . . . . ?
C25 C24 C23 C22 -164(2) . . . . ?
C14 C15 C16 C17 -99(3) . . . . ?
C30 C31 C32 C33 169(3) . . . . ?
N1 C26 C27 C28 179.8(16) . . . . ?
C29 C28 C27 C26 -85(3) . . . . ?
N1 C38 C39 C40 179.1(17) . . . . ?
C34 C35 C36 C37 -92(3) . . . . ?
C38 C39 C40 C41 -141(3) . . . . ?
