#------------------------------------------------------------------------------
#$Date: 2016-03-23 01:38:59 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179149 $
#$URL: svn://www.crystallography.net/cod/cif/4/31/10/4311097.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_4311097
loop_
_publ_author_name
'Françoise Conan'
'Benoît Le Gall'
'Jean-Michel Kerbaol'
'Sylvie Le Stang'
'Jean Sala Pala'
'Yves Le Mest'
'John Bacsa'
'Xiang Ouyang'
'Kim R. Dunbar'
'Charles F. Campana'
_publ_contact_author_address
; 
Department of Chemistry
Texas A&M University
PO Box 30012 
College Station 
Texas 77842-3012 
USA
;
_publ_contact_author_email       dunbar@mail.chem.tamu.edu
_publ_contact_author_fax         (979)8457177
_publ_contact_author_name        'Kim R. Dunbar'
_publ_contact_author_phone       (979)8455235
_publ_section_title
;
 Electrochemical, Spectroscopic, and Structural Evidence for the Mild
 Hydrolysis of Tetracyanoethylene, TCNE, To Form the
 2,3,3-Tricyanoacrylamidate Ligand: Isolation of an Unexpected
 Quadruply-Bonded Polymeric Material
 [Mo2(O2CCMe3)3((NC)2CC(CN)CONH)]∞
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3673
_journal_page_last               3681
_journal_paper_doi               10.1021/ic0351186
_journal_volume                  43
_journal_year                    2004
_chemical_formula_sum            'C93 H144 Cl60 Mo6 N12 O21'
_chemical_formula_weight         4468.84
_chemical_name_common            MSU4S
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           165
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXTL (Bruker, 2001)'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            12
_cell_length_a                   46.976(2)
_cell_length_b                   46.976(2)
_cell_length_c                   22.8013(11)
_cell_measurement_temperature    133(2)
_cell_volume                     43575(3)
_computing_cell_refinement       'SAINT (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'X-Seed (Barbour, 2001)'
_computing_structure_refinement  'SHELXTL (Bruker, 2001)'
_computing_structure_solution    'SHELXTL (Bruker, 2001)'
_diffrn_ambient_temperature      133(2)
_diffrn_measured_fraction_theta_full 0.921
_diffrn_measured_fraction_theta_max 0.921
_diffrn_measurement_device_type  ' Bruker SMART CCD'
_diffrn_measurement_method       ' omega scan'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0665
_diffrn_reflns_av_sigmaI/netI    0.0612
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -54
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            113574
_diffrn_reflns_theta_full        26.01
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         0.87
_exptl_absorpt_coefficient_mu    1.673
_exptl_absorpt_correction_T_max  0.7308
_exptl_absorpt_correction_T_min  0.5133
_exptl_absorpt_process_details   'SADABS (Bruker, 2000)'
_exptl_crystal_colour            'green, red'
_exptl_crystal_density_diffrn    2.044
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       hexagonal
_exptl_crystal_F_000             26712
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         3.718
_refine_diff_density_min         -2.851
_refine_diff_density_rms         0.305
_refine_ls_extinction_coef       0.000625
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.0204
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1057
_refine_ls_number_reflns         26338
_refine_ls_number_restraints     3386
_refine_ls_restrained_S_all      3.185
_refine_ls_R_factor_all          0.1852
_refine_ls_R_factor_gt           0.1581
_refine_ls_shift/su_max          2.416
_refine_ls_shift/su_mean         0.037
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0400P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3054
_refine_ls_wR_factor_ref         0.3150
_reflns_number_gt                20729
_reflns_number_total             26338
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0351186si20040421_111949.cif
_cod_data_source_block           MSU4Z.CIF
_cod_original_cell_volume        43575(4)
_cod_database_code               4311097
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'y, x, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
'-y, -x, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 1.16634(4) 0.25996(4) -0.49491(8) 0.0212(5) Uani 1 1 d . . .
Mo2 Mo 1.19973(4) 0.24156(4) -0.49290(11) 0.0373(7) Uani 1 1 d . . .
Mo3 Mo 1.16520(4) 0.40375(4) -0.48598(7) 0.0133(3) Uani 1 1 d . . .
Mo4 Mo 1.13161(4) 0.42213(4) -0.48315(8) 0.0162(4) Uani 1 1 d . . .
Mo5 Mo 1.42737(4) 0.49948(4) -0.49237(8) 0.0171(4) Uani 1 1 d . . .
Mo6 Mo 1.37503(4) 0.46566(4) -0.49264(7) 0.0177(4) Uani 1 1 d . . .
O7 O 1.2026(3) 0.3080(3) -0.4922(6) 0.0186(9) Uani 1 1 d U . .
N2 N 1.3195(4) 0.3619(4) -0.4700(9) 0.038(2) Uani 1 1 d U . .
N3 N 1.3116(4) 0.4321(4) -0.4876(7) 0.0229(14) Uani 1 1 d U . .
N4 N 1.2029(4) 0.3794(4) -0.4958(7) 0.0213(13) Uani 1 1 d U . .
N5 N 1.0936(4) 0.3740(4) -0.4864(7) 0.0204(11) Uani 1 1 d U . .
H5A H 1.0731 0.3697 -0.4864 0.025 Uiso 1 1 calc R . .
N6 N 1.0173(4) 0.3058(4) -0.5216(9) 0.038(2) Uani 1 1 d U . .
N7 N 1.0237(4) 0.2325(4) -0.5018(7) 0.0229(14) Uani 1 1 d U . .
N8 N 1.1296(4) 0.2854(4) -0.4948(7) 0.0213(13) Uani 1 1 d U . .
N9 N 1.3842(4) 0.4275(4) -0.4975(6) 0.0204(11) Uani 1 1 d U . .
H9A H 1.3679 0.4071 -0.4969 0.025 Uiso 1 1 calc R . .
N10 N 1.3728(4) 0.3445(4) -0.5118(9) 0.038(2) Uani 1 1 d U . .
N11 N 1.4527(4) 0.3547(4) -0.5128(7) 0.0229(14) Uani 1 1 d U . .
N12 N 1.5080(4) 0.4613(4) -0.5062(7) 0.0213(13) Uani 1 1 d U . .
O1 O 1.1249(3) 0.2115(3) -0.5003(5) 0.0226(10) Uani 1 1 d U . .
O2 O 1.1610(3) 0.2547(3) -0.4041(6) 0.0248(11) Uani 1 1 d U . .
O4 O 1.1645(3) 0.2583(3) -0.5875(5) 0.0239(11) Uani 1 1 d U . .
O5 O 1.1595(3) 0.1917(3) -0.4976(5) 0.0197(10) Uani 1 1 d U . .
O6 O 1.1947(3) 0.2356(3) -0.4018(6) 0.0273(12) Uani 1 1 d U . .
N1 N 1.2387(4) 0.2877(3) -0.4848(7) 0.0204(11) Uani 1 1 d U . .
H1A H 1.2583 0.2902 -0.4787 0.025 Uiso 1 1 calc R . .
O8 O 1.1975(3) 0.2371(3) -0.5864(5) 0.0264(12) Uani 1 1 d U . .
O9 O 1.1678(3) 0.4031(3) -0.3965(5) 0.0248(11) Uani 1 1 d U . .
O10 O 1.2048(3) 0.4525(3) -0.4829(6) 0.0226(10) Uani 1 1 d U . .
O12 O 1.1681(3) 0.4071(3) -0.5759(5) 0.0239(11) Uani 1 1 d U . .
O13 O 1.1334(3) 0.4235(3) -0.3889(6) 0.0273(12) Uani 1 1 d U . .
O14 O 1.1708(3) 0.4711(3) -0.4774(5) 0.0197(10) Uani 1 1 d U . .
O15 O 1.1288(3) 0.3561(3) -0.4865(6) 0.0186(9) Uani 1 1 d U . .
O16 O 1.1336(3) 0.4276(3) -0.5725(5) 0.0264(12) Uani 1 1 d U . .
O17 O 1.4211(3) 0.5399(3) -0.4864(6) 0.0226(10) Uani 1 1 d U . .
O18 O 1.4279(3) 0.4999(3) -0.4013(6) 0.0248(11) Uani 1 1 d U . .
O19 O 1.4380(3) 0.4629(3) -0.5006(5) 0.0186(9) Uani 1 1 d U . .
O20 O 1.4271(3) 0.5048(3) -0.5828(6) 0.0239(11) Uani 1 1 d U . .
O21 O 1.3653(3) 0.5061(3) -0.4857(6) 0.0197(10) Uani 1 1 d U . .
O22 O 1.3744(3) 0.4652(3) -0.4010(6) 0.0273(12) Uani 1 1 d U . .
O24 O 1.3716(3) 0.4703(3) -0.5835(5) 0.0264(12) Uani 1 1 d U . .
C1 C 1.1320(5) 0.1894(5) -0.4961(8) 0.0270(14) Uani 1 1 d U A .
C2 C 1.1011(4) 0.1544(4) -0.4988(6) 0.026(3) Uani 1 1 d DU . .
C2A C 1.0822(8) 0.1514(8) -0.5544(9) 0.024(2) Uiso 0.50 1 d PDU A 1
H2A1 H 1.0679 0.1607 -0.5479 0.037 Uiso 0.50 1 calc PR A 1
H2A2 H 1.0688 0.1281 -0.5652 0.037 Uiso 0.50 1 calc PR A 1
H2A3 H 1.0977 0.1634 -0.5861 0.037 Uiso 0.50 1 calc PR A 1
C2B C 1.1086(8) 0.1267(7) -0.4963(13) 0.024(2) Uiso 0.50 1 d PDU A 1
H2B1 H 1.1207 0.1285 -0.4602 0.037 Uiso 0.50 1 calc PR A 1
H2B2 H 1.1220 0.1281 -0.5303 0.037 Uiso 0.50 1 calc PR A 1
H2B3 H 1.0880 0.1056 -0.4968 0.037 Uiso 0.50 1 calc PR A 1
C2C C 1.0798(7) 0.1518(8) -0.4469(10) 0.024(2) Uiso 0.50 1 d PDU A 1
H2C1 H 1.0845 0.1738 -0.4353 0.037 Uiso 0.50 1 calc PR A 1
H2C2 H 1.0844 0.1413 -0.4140 0.037 Uiso 0.50 1 calc PR A 1
H2C3 H 1.0566 0.1385 -0.4579 0.037 Uiso 0.50 1 calc PR A 1
C2E C 1.0735(7) 0.1543(9) -0.5337(12) 0.024(2) Uiso 0.50 1 d PDU A 2
H2E1 H 1.0540 0.1324 -0.5322 0.037 Uiso 0.50 1 calc PR A 2
H2E2 H 1.0805 0.1601 -0.5746 0.037 Uiso 0.50 1 calc PR A 2
H2E3 H 1.0683 0.1704 -0.5170 0.037 Uiso 0.50 1 calc PR A 2
C2D C 1.1087(8) 0.1295(8) -0.5258(12) 0.024(2) Uiso 0.50 1 d PDU A 2
H2D1 H 1.0889 0.1077 -0.5250 0.037 Uiso 0.50 1 calc PR A 2
H2D2 H 1.1262 0.1289 -0.5034 0.037 Uiso 0.50 1 calc PR A 2
H2D3 H 1.1158 0.1357 -0.5665 0.037 Uiso 0.50 1 calc PR A 2
C2F C 1.0889(8) 0.1436(8) -0.4366(8) 0.024(2) Uiso 0.50 1 d PDU A 2
H2F1 H 1.1018 0.1617 -0.4095 0.037 Uiso 0.50 1 calc PR A 2
H2F2 H 1.0914 0.1247 -0.4261 0.037 Uiso 0.50 1 calc PR A 2
H2F3 H 1.0657 0.1373 -0.4340 0.037 Uiso 0.50 1 calc PR A 2
C3 C 1.1800(5) 0.2464(5) -0.6158(9) 0.032(3) Uani 1 1 d U . .
C4 C 1.1767(4) 0.2407(4) -0.6742(8) 0.041(3) Uani 1 1 d DU . .
C4C C 1.1812(6) 0.2706(5) -0.7075(11) 0.061(5) Uani 1 1 d DU . .
H4CA H 1.1639 0.2637 -0.7374 0.092 Uiso 1 1 calc R . .
H4CB H 1.2028 0.2815 -0.7265 0.092 Uiso 1 1 calc R . .
H4CC H 1.1797 0.2859 -0.6802 0.092 Uiso 1 1 calc R . .
C4A C 1.1983(5) 0.2289(6) -0.7024(11) 0.066(5) Uani 1 1 d DU . .
H4AA H 1.1941 0.2263 -0.7447 0.098 Uiso 1 1 calc R . .
H4AB H 1.1932 0.2077 -0.6853 0.098 Uiso 1 1 calc R . .
H4AC H 1.2215 0.2450 -0.6954 0.098 Uiso 1 1 calc R . .
C4B C 1.1413(5) 0.2127(5) -0.6827(12) 0.067(6) Uani 1 1 d DU . .
H4BA H 1.1327 0.2157 -0.7200 0.101 Uiso 1 1 calc R . .
H4BB H 1.1276 0.2128 -0.6505 0.101 Uiso 1 1 calc R . .
H4BC H 1.1409 0.1916 -0.6832 0.101 Uiso 1 1 calc R . .
C5 C 1.1790(6) 0.2466(6) -0.3742(10) 0.036(3) Uani 1 1 d U . .
C6 C 1.1679(4) 0.2364(4) -0.3097(9) 0.037(3) Uani 1 1 d DU . .
C6B C 1.1358(5) 0.2042(5) -0.3043(12) 0.054(5) Uani 1 1 d DU . .
H6BA H 1.1320 0.1973 -0.2632 0.081 Uiso 1 1 calc R . .
H6BB H 1.1368 0.1874 -0.3281 0.081 Uiso 1 1 calc R . .
H6BC H 1.1177 0.2072 -0.3183 0.081 Uiso 1 1 calc R . .
C6A C 1.1942(6) 0.2303(7) -0.2826(11) 0.057(5) Uani 1 1 d DU . .
H6AA H 1.1949 0.2338 -0.2401 0.085 Uiso 1 1 calc R . .
H6AB H 1.2157 0.2456 -0.2997 0.085 Uiso 1 1 calc R . .
H6AC H 1.1889 0.2077 -0.2906 0.085 Uiso 1 1 calc R . .
C6C C 1.1610(6) 0.2626(6) -0.2846(11) 0.056(5) Uani 1 1 d DU . .
H6CA H 1.1457 0.2533 -0.2516 0.083 Uiso 1 1 calc R . .
H6CB H 1.1512 0.2697 -0.3151 0.083 Uiso 1 1 calc R . .
H6CC H 1.1816 0.2814 -0.2711 0.083 Uiso 1 1 calc R . .
C7 C 1.2355(4) 0.3174(4) -0.4888(9) 0.0219(12) Uani 1 1 d U . .
C8 C 1.2589(4) 0.3460(4) -0.4843(9) 0.0196(12) Uani 1 1 d U . .
C9 C 1.2914(5) 0.3526(4) -0.4765(9) 0.0223(13) Uani 1 1 d U . .
C10 C 1.2562(4) 0.3763(4) -0.4888(9) 0.0186(11) Uani 1 1 d U . .
C11 C 1.2861(4) 0.4074(4) -0.4877(8) 0.0199(12) Uani 1 1 d U . .
C12 C 1.2268(5) 0.3764(4) -0.4927(9) 0.0189(12) Uani 1 1 d U . .
C13 C 1.1991(5) 0.4747(5) -0.4842(9) 0.0270(14) Uani 1 1 d U . .
C14 C 1.2297(4) 0.5098(5) -0.4796(7) 0.033(3) Uani 1 1 d DU . .
C14A C 1.2574(5) 0.5135(6) -0.5197(9) 0.055(3) Uani 1 1 d DU . .
H14A H 1.2581 0.5259 -0.5548 0.082 Uiso 1 1 calc R . .
H14B H 1.2533 0.4917 -0.5313 0.082 Uiso 1 1 calc R . .
H14C H 1.2784 0.5253 -0.4989 0.082 Uiso 1 1 calc R . .
C14B C 1.2206(6) 0.5353(5) -0.4977(9) 0.055(3) Uani 1 1 d DU . .
H14D H 1.2197 0.5361 -0.5406 0.082 Uiso 1 1 calc R . .
H14E H 1.2372 0.5570 -0.4829 0.082 Uiso 1 1 calc R . .
H14F H 1.1991 0.5295 -0.4813 0.082 Uiso 1 1 calc R . .
C14C C 1.2434(5) 0.5176(6) -0.4169(8) 0.055(3) Uani 1 1 d DU . .
H14G H 1.2252 0.5075 -0.3889 0.082 Uiso 1 1 calc R . .
H14H H 1.2555 0.5415 -0.4111 0.082 Uiso 1 1 calc R . .
H14I H 1.2582 0.5088 -0.4107 0.082 Uiso 1 1 calc R . .
C15 C 1.1512(5) 0.4217(6) -0.6018(9) 0.032(3) Uani 1 1 d U . .
C16 C 1.1593(4) 0.4276(4) -0.6677(9) 0.035(3) Uani 1 1 d DU . .
C16A C 1.1311(5) 0.4323(6) -0.6903(9) 0.047(5) Uani 1 1 d DU . .
H16A H 1.1126 0.4110 -0.7022 0.070 Uiso 1 1 calc R . .
H16B H 1.1387 0.4472 -0.7241 0.070 Uiso 1 1 calc R . .
H16C H 1.1240 0.4418 -0.6591 0.070 Uiso 1 1 calc R . .
C16B C 1.1917(5) 0.4606(5) -0.6751(10) 0.051(5) Uani 1 1 d DU . .
H16D H 1.2046 0.4659 -0.6389 0.077 Uiso 1 1 calc R . .
H16E H 1.1867 0.4781 -0.6837 0.077 Uiso 1 1 calc R . .
H16F H 1.2044 0.4588 -0.7076 0.077 Uiso 1 1 calc R . .
C16C C 1.1576(6) 0.3978(5) -0.6983(9) 0.044(4) Uani 1 1 d DU . .
H16G H 1.1745 0.3935 -0.6820 0.065 Uiso 1 1 calc R . .
H16H H 1.1615 0.4022 -0.7405 0.065 Uiso 1 1 calc R . .
H16I H 1.1359 0.3785 -0.6922 0.065 Uiso 1 1 calc R . .
C17 C 1.1567(6) 0.4201(6) -0.3692(10) 0.033(3) Uani 1 1 d U . .
C18 C 1.1589(4) 0.4223(4) -0.2983(9) 0.036(3) Uani 1 1 d DU . .
C18A C 1.1583(7) 0.4539(5) -0.2860(11) 0.059(5) Uani 1 1 d DU . .
H18C H 1.1401 0.4492 -0.2592 0.088 Uiso 1 1 calc R . .
H18D H 1.1552 0.4627 -0.3229 0.088 Uiso 1 1 calc R . .
H18E H 1.1791 0.4700 -0.2680 0.088 Uiso 1 1 calc R . .
C18B C 1.1858(5) 0.4152(6) -0.2778(10) 0.053(5) Uani 1 1 d DU . .
H18F H 1.1778 0.3916 -0.2811 0.080 Uiso 1 1 calc R . .
H18G H 1.1914 0.4221 -0.2369 0.080 Uiso 1 1 calc R . .
H18H H 1.2054 0.4274 -0.3024 0.080 Uiso 1 1 calc R . .
C18C C 1.1251(5) 0.3973(6) -0.2729(11) 0.063(5) Uani 1 1 d DU . .
H18I H 1.1077 0.3964 -0.2980 0.095 Uiso 1 1 calc R . .
H18J H 1.1229 0.4041 -0.2333 0.095 Uiso 1 1 calc R . .
H18K H 1.1231 0.3756 -0.2713 0.095 Uiso 1 1 calc R . .
C19 C 1.0994(4) 0.3527(4) -0.4884(9) 0.0219(12) Uani 1 1 d U . .
C20 C 1.0729(4) 0.3155(4) -0.4860(9) 0.0196(12) Uani 1 1 d U . .
C21 C 1.0394(4) 0.3097(4) -0.4822(9) 0.0223(13) Uani 1 1 d U . .
C22 C 1.0768(4) 0.2882(4) -0.4941(8) 0.0186(11) Uani 1 1 d U . .
C23 C 1.0481(4) 0.2577(4) -0.5015(8) 0.0199(12) Uani 1 1 d U . .
C24 C 1.1060(4) 0.2880(4) -0.4948(8) 0.0189(12) Uani 1 1 d U . .
C25 C 1.3911(5) 0.5362(5) -0.4862(9) 0.0270(14) Uani 1 1 d U . .
C26 C 1.3848(4) 0.5635(4) -0.4750(8) 0.031(3) Uani 1 1 d DU . .
C26A C 1.3494(4) 0.5554(5) -0.4747(11) 0.043(4) Uani 1 1 d DU . .
H26A H 1.3485 0.5758 -0.4781 0.064 Uiso 1 1 calc R . .
H26B H 1.3390 0.5443 -0.4379 0.064 Uiso 1 1 calc R . .
H26C H 1.3378 0.5410 -0.5078 0.064 Uiso 1 1 calc R . .
C26B C 1.3890(7) 0.5701(7) -0.4083(9) 0.068(6) Uani 1 1 d DU . .
H26D H 1.3691 0.5539 -0.3879 0.102 Uiso 1 1 calc R . .
H26E H 1.3929 0.5923 -0.4003 0.102 Uiso 1 1 calc R . .
H26F H 1.4079 0.5684 -0.3944 0.102 Uiso 1 1 calc R . .
C26C C 1.4122(5) 0.5935(5) -0.5056(10) 0.048(4) Uani 1 1 d DU . .
H26G H 1.4152 0.6135 -0.4865 0.072 Uiso 1 1 calc R . .
H26H H 1.4063 0.5935 -0.5469 0.072 Uiso 1 1 calc R . .
H26I H 1.4326 0.5928 -0.5033 0.072 Uiso 1 1 calc R . .
C27 C 1.4007(5) 0.4926(4) -0.6111(8) 0.021(3) Uani 1 1 d U . .
C28 C 1.3996(4) 0.4991(4) -0.6722(8) 0.026(3) Uani 1 1 d DU . .
C28A C 1.4273(5) 0.4982(5) -0.7057(8) 0.036(4) Uani 1 1 d DU . .
H28A H 1.4231 0.4756 -0.7067 0.054 Uiso 1 1 calc R . .
H28B H 1.4483 0.5124 -0.6860 0.054 Uiso 1 1 calc R . .
H28C H 1.4282 0.5061 -0.7459 0.054 Uiso 1 1 calc R . .
C28B C 1.3667(4) 0.4749(4) -0.7015(7) 0.025(4) Uani 1 1 d DU . .
H28D H 1.3485 0.4718 -0.6764 0.038 Uiso 1 1 calc R . .
H28E H 1.3657 0.4537 -0.7072 0.038 Uiso 1 1 calc R . .
H28F H 1.3651 0.4836 -0.7396 0.038 Uiso 1 1 calc R . .
C28C C 1.4038(5) 0.5333(4) -0.6750(9) 0.036(4) Uani 1 1 d DU . .
H28G H 1.3929 0.5366 -0.6412 0.054 Uiso 1 1 calc R . .
H28H H 1.3939 0.5356 -0.7113 0.054 Uiso 1 1 calc R . .
H28I H 1.4272 0.5497 -0.6744 0.054 Uiso 1 1 calc R . .
C29 C 1.4005(5) 0.4836(5) -0.3720(9) 0.030(3) Uani 1 1 d U . .
C30 C 1.4011(4) 0.4915(4) -0.3075(8) 0.035(3) Uani 1 1 d DU . .
C30B C 1.4345(5) 0.5054(7) -0.2801(11) 0.060(5) Uani 1 1 d DU . .
H30A H 1.4498 0.5263 -0.2991 0.090 Uiso 1 1 calc R . .
H30B H 1.4424 0.4898 -0.2851 0.090 Uiso 1 1 calc R . .
H30C H 1.4330 0.5092 -0.2382 0.090 Uiso 1 1 calc R . .
C30A C 1.3729(5) 0.4640(6) -0.2742(10) 0.058(5) Uani 1 1 d DU . .
H30D H 1.3521 0.4614 -0.2884 0.087 Uiso 1 1 calc R . .
H30E H 1.3753 0.4692 -0.2323 0.087 Uiso 1 1 calc R . .
H30F H 1.3732 0.4435 -0.2805 0.087 Uiso 1 1 calc R . .
C30C C 1.3976(6) 0.5219(6) -0.2960(11) 0.065(6) Uani 1 1 d DU . .
H30G H 1.3764 0.5179 -0.3112 0.097 Uiso 1 1 calc R . .
H30H H 1.4155 0.5410 -0.3157 0.097 Uiso 1 1 calc R . .
H30I H 1.3987 0.5260 -0.2537 0.097 Uiso 1 1 calc R . .
C31 C 1.4153(5) 0.4340(4) -0.5017(8) 0.0219(12) Uani 1 1 d U . .
C32 C 1.4227(4) 0.4070(4) -0.5114(8) 0.0196(12) Uani 1 1 d U . .
C33 C 1.3948(4) 0.3741(4) -0.5138(9) 0.0223(13) Uani 1 1 d U . .
C34 C 1.4521(4) 0.4092(4) -0.5090(8) 0.0186(11) Uani 1 1 d U . .
C35 C 1.4536(4) 0.3789(5) -0.5104(9) 0.0199(12) Uani 1 1 d U . .
C36 C 1.4830(4) 0.4398(4) -0.5061(9) 0.0189(12) Uani 1 1 d U . .
C1S C 0.1383(3) 0.6325(4) -0.0908(8) 0.037(5) Uani 1 1 d DU . .
H1A H 0.1447 0.6293 -0.0510 0.044 Uiso 1 1 calc R . .
H1B H 0.1354 0.6520 -0.0896 0.044 Uiso 1 1 calc R . .
Cl1 Cl 0.16958(17) 0.63962(19) -0.1405(3) 0.058(2) Uani 1 1 d DU . .
Cl2 Cl 0.10129(19) 0.59811(18) -0.1104(4) 0.077(3) Uani 1 1 d DU . .
C2S C 0.1636(10) 0.1949(7) 0.111(2) 0.15(2) Uani 1 1 d DU . .
H2A H 0.1862 0.2032 0.1254 0.186 Uiso 1 1 calc R . .
H2B H 0.1623 0.1870 0.0703 0.186 Uiso 1 1 calc R . .
Cl3 Cl 0.1359(3) 0.1623(2) 0.1554(5) 0.089(3) Uani 1 1 d DU . .
Cl4 Cl 0.1547(3) 0.2268(2) 0.1112(4) 0.089(3) Uani 1 1 d DU . .
C3S C 0.1616(5) 0.1934(4) -0.1066(10) 0.045(6) Uani 1 1 d DU . .
H3A H 0.1847 0.2014 -0.1180 0.054 Uiso 1 1 calc R . .
H3B H 0.1588 0.1857 -0.0655 0.054 Uiso 1 1 calc R . .
Cl5 Cl 0.1355(2) 0.16033(19) -0.1520(5) 0.092(3) Uani 1 1 d DU . .
Cl6 Cl 0.15310(17) 0.22581(15) -0.1118(3) 0.0493(17) Uani 1 1 d DU . .
C4S C 0.4739(4) 0.3001(4) 0.0886(9) 0.046(6) Uani 1 1 d DU . .
H4A H 0.4819 0.3004 0.0483 0.055 Uiso 1 1 calc R . .
H4B H 0.4680 0.3175 0.0912 0.055 Uiso 1 1 calc R . .
Cl7 Cl 0.50547(17) 0.30867(18) 0.1385(3) 0.0552(19) Uani 1 1 d DU . .
Cl8 Cl 0.43863(18) 0.26163(18) 0.1019(3) 0.062(2) Uani 1 1 d DU . .
C5S C 0.8630(4) 0.4963(4) 0.3765(9) 0.031(5) Uani 1 1 d DU . .
H5A H 0.8553 0.4966 0.4169 0.038 Uiso 1 1 calc R . .
H5B H 0.8721 0.5186 0.3599 0.038 Uiso 1 1 calc R . .
Cl9 Cl 0.82952(17) 0.46839(17) 0.3339(3) 0.0500(17) Uani 1 1 d DU . .
Cl10 Cl 0.89460(15) 0.48587(16) 0.3794(3) 0.0431(16) Uani 1 1 d DU . .
C6S C 0.8269(4) 0.2988(3) -0.6147(6) 0.012(3) Uiso 1 1 d D . .
H6A H 0.8507 0.3140 -0.6202 0.014 Uiso 1 1 calc R . .
H6B H 0.8207 0.3030 -0.5756 0.014 Uiso 1 1 calc R . .
Cl11 Cl 0.8187(2) 0.25781(16) -0.6181(4) 0.064(2) Uani 1 1 d DU . .
Cl12 Cl 0.80465(18) 0.30642(18) -0.6696(3) 0.0531(18) Uani 1 1 d DU . .
C7S C 0.3360(6) 0.1671(3) 0.1057(7) 0.054(6) Uani 1 1 d DU . .
H7A H 0.3218 0.1686 0.0752 0.065 Uiso 1 1 calc R . .
H7B H 0.3538 0.1654 0.0855 0.065 Uiso 1 1 calc R . .
Cl13 Cl 0.3535(2) 0.2030(2) 0.1483(4) 0.086(3) Uani 1 1 d DU . .
Cl14 Cl 0.31258(18) 0.13133(18) 0.1470(3) 0.060(2) Uani 1 1 d DU . .
C8S C 1.3884(6) 0.4203(7) -0.8080(10) 0.080(9) Uiso 1 1 d D . .
H8A H 1.4068 0.4432 -0.8052 0.096 Uiso 1 1 calc R . .
H8B H 1.3810 0.4122 -0.7677 0.096 Uiso 1 1 calc R . .
Cl15 Cl 1.40259(19) 0.3962(2) -0.8410(3) 0.070(2) Uani 1 1 d DU . .
Cl16 Cl 1.35583(19) 0.41973(16) -0.8470(3) 0.064(2) Uani 1 1 d DU . .
C9S C -0.0026(5) 0.4969(3) 0.1125(7) 0.033(5) Uani 1 1 d DU . .
H9A H -0.0210 0.4977 0.0929 0.039 Uiso 1 1 calc R . .
H9B H 0.0135 0.4997 0.0818 0.039 Uiso 1 1 calc R . .
Cl17 Cl -0.0177(2) 0.45848(16) 0.1445(4) 0.072(2) Uani 1 1 d DU . .
Cl18 Cl 0.01621(19) 0.5298(2) 0.1611(4) 0.072(2) Uani 1 1 d DU . .
C10S C 0.0575(6) 0.2978(4) 0.3338(15) 0.058(13) Uani 0.50 1 d PDU . .
H10A H 0.0748 0.2935 0.3487 0.070 Uiso 0.50 1 calc PR . .
H10B H 0.0569 0.2958 0.2905 0.070 Uiso 0.50 1 calc PR . .
Cl19 Cl 0.0193(3) 0.2688(3) 0.3632(6) 0.064(4) Uiso 0.50 1 d PD . .
Cl20 Cl 0.0668(3) 0.3376(3) 0.3535(6) 0.060(4) Uiso 0.50 1 d PD . .
C11S C -0.1646(3) 0.1637(5) -0.1191(6) 0.038(5) Uiso 1 1 d D . .
H13A H -0.1663 0.1766 -0.0862 0.046 Uiso 1 1 calc R . .
H13B H -0.1620 0.1458 -0.1020 0.046 Uiso 1 1 calc R . .
Cl21 Cl -0.2014(2) 0.1463(3) -0.1588(5) 0.091(3) Uani 1 1 d DU . .
Cl22 Cl -0.1294(3) 0.1893(3) -0.1596(5) 0.115(4) Uani 1 1 d DU . .
C12S C 0.0192(4) 0.3752(5) 0.3692(16) 0.028(9) Uiso 0.50 1 d PD B -1
H12A H 0.0104 0.3596 0.4025 0.034 Uiso 0.50 1 calc PR B -1
H12B H 0.0177 0.3625 0.3335 0.034 Uiso 0.50 1 calc PR B -1
Cl23 Cl 0.0605(2) 0.4043(3) 0.3828(5) 0.053(3) Uani 0.50 1 d PDU B -1
Cl24 Cl -0.0050(3) 0.3938(3) 0.3595(5) 0.045(3) Uani 0.50 1 d PDU B -1
C13S C -0.008(2) 0.3105(10) 0.292(6) 0.30(9) Uiso 0.50 1 d PD C -2
H13C H 0.0108 0.3109 0.3133 0.361 Uiso 0.50 1 calc PR C -2
H13D H -0.0083 0.3025 0.2519 0.361 Uiso 0.50 1 calc PR C -2
Cl25 Cl -0.0018(4) 0.3504(4) 0.2894(6) 0.069(4) Uiso 0.50 1 d PD C -2
Cl26 Cl -0.0447(5) 0.2834(4) 0.3282(10) 0.113(7) Uiso 0.50 1 d PD C -2
C14S C 1.2866(5) 0.3601(3) -0.6574(8) 0.061(7) Uiso 1 1 d D . .
H14J H 1.2959 0.3584 -0.6953 0.074 Uiso 1 1 calc R . .
H14K H 1.2688 0.3649 -0.6660 0.074 Uiso 1 1 calc R . .
Cl27 Cl 1.2695(2) 0.3223(2) -0.6228(4) 0.086(3) Uiso 1 1 d D . .
Cl28 Cl 1.3167(2) 0.3926(2) -0.6197(4) 0.081(2) Uiso 1 1 d D . .
C15S C 1.2711(5) 0.2925(5) -0.818(2) 0.050 Uiso 0.484(14) 1 d PDU D 1
H15A H 1.2820 0.2843 -0.8446 0.060 Uiso 0.484(14) 1 calc PR D 1
H15B H 1.2723 0.2853 -0.7777 0.060 Uiso 0.484(14) 1 calc PR D 1
Cl29 Cl 1.2297(3) 0.2751(3) -0.8383(5) 0.047(4) Uiso 0.484(14) 1 d PD D 1
Cl30 Cl 1.2925(3) 0.3360(3) -0.8203(8) 0.066(5) Uiso 0.484(14) 1 d PD D 1
C16S C 1.2813(9) 0.3345(7) -0.820(2) 0.050 Uiso 0.516(14) 1 d PDU D 2
H16J H 1.2685 0.3377 -0.7894 0.060 Uiso 0.516(14) 1 calc PR D 2
H16K H 1.2892 0.3531 -0.8484 0.060 Uiso 0.516(14) 1 calc PR D 2
Cl31 Cl 1.2563(3) 0.2970(3) -0.8575(6) 0.062(4) Uiso 0.516(14) 1 d PD D 2
Cl32 Cl 1.3155(4) 0.3332(5) -0.7888(8) 0.109(7) Uiso 0.516(14) 1 d PD D 2
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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
O7 Mo1 O2 94.9(5) . . ?
O7 Mo1 O4 93.9(5) . . ?
O2 Mo1 O4 170.8(5) . . ?
O7 Mo1 O1 173.9(5) . . ?
O2 Mo1 O1 86.5(5) . . ?
O4 Mo1 O1 84.4(5) . . ?
O7 Mo1 Mo2 94.1(3) . . ?
O2 Mo1 Mo2 90.0(4) . . ?
O4 Mo1 Mo2 91.8(4) . . ?
O1 Mo1 Mo2 91.8(3) . . ?
O7 Mo1 N8 82.4(5) . . ?
O2 Mo1 N8 89.2(5) . . ?
O4 Mo1 N8 89.6(5) . . ?
O1 Mo1 N8 91.7(5) . . ?
Mo2 Mo1 N8 176.3(4) . . ?
N1 Mo2 O6 91.9(6) . . ?
N1 Mo2 Mo1 91.2(4) . . ?
O6 Mo2 Mo1 91.1(4) . . ?
N1 Mo2 O8 99.7(6) . . ?
O6 Mo2 O8 168.2(5) . . ?
Mo1 Mo2 O8 90.4(4) . . ?
N1 Mo2 O5 176.9(5) . . ?
O6 Mo2 O5 85.8(5) . . ?
Mo1 Mo2 O5 90.9(3) . . ?
O8 Mo2 O5 82.5(5) . . ?
N1 Mo2 N7 98.6(5) . 8_664 ?
O6 Mo2 N7 91.6(5) . 8_664 ?
Mo1 Mo2 N7 169.8(3) . 8_664 ?
O8 Mo2 N7 85.0(5) . 8_664 ?
O5 Mo2 N7 79.4(4) . 8_664 ?
O15 Mo3 O9 90.7(5) . . ?
O15 Mo3 O12 93.8(5) . . ?
O9 Mo3 O12 173.8(5) . . ?
O15 Mo3 O10 176.7(5) . . ?
O9 Mo3 O10 87.5(5) . . ?
O12 Mo3 O10 87.8(5) . . ?
O15 Mo3 Mo4 93.4(3) . . ?
O9 Mo3 Mo4 92.1(4) . . ?
O12 Mo3 Mo4 91.9(4) . . ?
O10 Mo3 Mo4 89.4(3) . . ?
O15 Mo3 N4 84.0(5) . . ?
O9 Mo3 N4 91.2(5) . . ?
O12 Mo3 N4 85.0(5) . . ?
O10 Mo3 N4 93.2(5) . . ?
Mo4 Mo3 N4 175.8(4) . . ?
O16 Mo4 N5 93.5(6) . . ?
O16 Mo4 O14 88.0(5) . . ?
N5 Mo4 O14 178.4(6) . . ?
O16 Mo4 Mo3 91.4(4) . . ?
N5 Mo4 Mo3 88.0(4) . . ?
O14 Mo4 Mo3 91.4(3) . . ?
O16 Mo4 O13 172.3(5) . . ?
N5 Mo4 O13 93.9(6) . . ?
O14 Mo4 O13 84.5(5) . . ?
Mo3 Mo4 O13 90.9(4) . . ?
O16 Mo4 N11 84.1(5) . 9_544 ?
N5 Mo4 N11 99.9(5) . 9_544 ?
O14 Mo4 N11 80.9(5) . 9_544 ?
Mo3 Mo4 N11 171.2(4) . 9_544 ?
O13 Mo4 N11 92.6(5) . 9_544 ?
O19 Mo5 O17 174.5(5) . . ?
O19 Mo5 O18 95.4(5) . . ?
O17 Mo5 O18 86.0(5) . . ?
O19 Mo5 O20 91.7(5) . . ?
O17 Mo5 O20 86.7(5) . . ?
O18 Mo5 O20 172.6(5) . . ?
O19 Mo5 Mo6 92.8(3) . . ?
O17 Mo5 Mo6 92.5(4) . . ?
O18 Mo5 Mo6 90.8(4) . . ?
O20 Mo5 Mo6 90.7(4) . . ?
O19 Mo5 N12 84.6(5) . 7_864 ?
O17 Mo5 N12 90.1(5) . 7_864 ?
O18 Mo5 N12 90.1(5) . 7_864 ?
O20 Mo5 N12 88.7(5) . 7_864 ?
Mo6 Mo5 N12 177.3(4) . 7_864 ?
N9 Mo6 O22 93.1(5) . . ?
N9 Mo6 O24 95.6(5) . . ?
O22 Mo6 O24 170.8(5) . . ?
N9 Mo6 Mo5 89.1(4) . . ?
O22 Mo6 Mo5 90.6(4) . . ?
O24 Mo6 Mo5 92.6(4) . . ?
N9 Mo6 O21 179.0(5) . . ?
O22 Mo6 O21 85.9(5) . . ?
O24 Mo6 O21 85.5(5) . . ?
Mo5 Mo6 O21 90.9(3) . . ?
N9 Mo6 N3 98.8(5) . . ?
O22 Mo6 N3 86.7(5) . . ?
O24 Mo6 N3 89.0(5) . . ?
Mo5 Mo6 N3 171.9(4) . . ?
O21 Mo6 N3 81.3(5) . . ?
C7 O7 Mo1 122.4(11) . . ?
C11 N3 Mo6 153.4(14) . . ?
C12 N4 Mo3 160.9(15) . . ?
C19 N5 Mo4 120.0(14) . . ?
C24 N8 Mo1 161.3(14) . . ?
C31 N9 Mo6 119.2(12) . . ?
C1 O1 Mo1 113.7(12) . . ?
C5 O2 Mo1 120.3(14) . . ?
C3 O4 Mo1 119.6(13) . . ?
C1 O5 Mo2 113.7(12) . . ?
C5 O6 Mo2 119.4(13) . . ?
C7 N1 Mo2 122.8(11) . . ?
C3 O8 Mo2 119.4(13) . . ?
C17 O9 Mo3 114.9(13) . . ?
C13 O10 Mo3 118.8(12) . . ?
C15 O12 Mo3 114.9(11) . . ?
C17 O13 Mo4 112.1(13) . . ?
C13 O14 Mo4 115.1(12) . . ?
C19 O15 Mo3 113.1(11) . . ?
C15 O16 Mo4 121.2(14) . . ?
C25 O17 Mo5 120.4(12) . . ?
C29 O18 Mo5 120.3(13) . . ?
C31 O19 Mo5 119.3(12) . . ?
C27 O20 Mo5 121.4(12) . . ?
C25 O21 Mo6 117.1(11) . . ?
C29 O22 Mo6 120.5(13) . . ?
C27 O24 Mo6 115.3(11) . . ?
O5 C1 O1 128.9(18) . . ?
O5 C1 C2 118.1(16) . . ?
O1 C1 C2 112.3(16) . . ?
C2B C2 C2D 26.2(13) . . ?
C2B C2 C2C 109.4(12) . . ?
C2D C2 C2C 131.1(19) . . ?
C2B C2 C2A 109.3(12) . . ?
C2D C2 C2A 86.6(15) . . ?
C2C C2 C2A 108.2(12) . . ?
C2B C2 C2F 83.7(15) . . ?
C2D C2 C2F 108.5(12) . . ?
C2C C2 C2F 28.4(13) . . ?
C2A C2 C2F 130.2(19) . . ?
C2B C2 C2E 126(2) . . ?
C2D C2 C2E 108.3(12) . . ?
C2C C2 C2E 83.1(15) . . ?
C2A C2 C2E 25.9(13) . . ?
C2F C2 C2E 108.1(12) . . ?
C2B C2 C1 114.4(18) . . ?
C2D C2 C1 112.2(18) . . ?
C2C C2 C1 106.5(17) . . ?
C2A C2 C1 108.9(17) . . ?
C2F C2 C1 108.2(17) . . ?
C2E C2 C1 111.5(18) . . ?
O4 C3 O8 118.6(18) . . ?
O4 C3 C4 123(2) . . ?
O8 C3 C4 118.2(18) . . ?
C3 C4 C4C 111.2(18) . . ?
C3 C4 C4A 117.2(19) . . ?
C4C C4 C4A 108.5(12) . . ?
C3 C4 C4B 105.3(18) . . ?
C4C C4 C4B 108.7(12) . . ?
C4A C4 C4B 105.5(12) . . ?
O6 C5 O2 118(2) . . ?
O6 C5 C6 121.5(18) . . ?
O2 C5 C6 115.0(19) . . ?
C6B C6 C6C 105.4(18) . . ?
C6B C6 C6A 106.0(18) . . ?
C6C C6 C6A 121(2) . . ?
C6B C6 C5 113.5(18) . . ?
C6C C6 C5 106.3(16) . . ?
C6A C6 C5 105.1(17) . . ?
C8 C7 O7 126.4(17) . . ?
C8 C7 N1 124.2(17) . . ?
O7 C7 N1 109.1(14) . . ?
C7 C8 C9 121.8(18) . . ?
C7 C8 C10 124.8(17) . . ?
C9 C8 C10 113.4(16) . . ?
N2 C9 C8 172(2) . . ?
C12 C10 C11 118.0(16) . . ?
C12 C10 C8 124.6(17) . . ?
C11 C10 C8 117.5(16) . . ?
N3 C11 C10 176.4(19) . . ?
N4 C12 C10 174(2) . . ?
O10 C13 O14 124.0(18) . . ?
O10 C13 C14 115.3(17) . . ?
O14 C13 C14 119.2(17) . . ?
C14B C14 C14A 107.9(12) . . ?
C14B C14 C14C 108.2(12) . . ?
C14A C14 C14C 107.6(12) . . ?
C14B C14 C13 109.9(16) . . ?
C14A C14 C13 111.4(16) . . ?
C14C C14 C13 111.7(16) . . ?
O16 C15 O12 120.0(17) . . ?
O16 C15 C16 129.8(19) . . ?
O12 C15 C16 110.1(17) . . ?
C16C C16 C16A 109.0(17) . . ?
C16C C16 C15 112.8(16) . . ?
C16A C16 C15 101.5(16) . . ?
C16C C16 C16B 116.2(18) . . ?
C16A C16 C16B 107.7(17) . . ?
C15 C16 C16B 108.5(16) . . ?
O13 C17 O9 123(2) . . ?
O13 C17 C18 112.2(17) . . ?
O9 C17 C18 118.9(18) . . ?
C18A C18 C18B 125(2) . . ?
C18A C18 C18C 99.2(18) . . ?
C18B C18 C18C 111.6(18) . . ?
C18A C18 C17 102.5(16) . . ?
C18B C18 C17 108.8(16) . . ?
C18C C18 C17 108.6(17) . . ?
N5 C19 O15 125.3(18) . . ?
N5 C19 C20 124.5(17) . . ?
O15 C19 C20 109.8(15) . . ?
C22 C20 C21 117.3(15) . . ?
C22 C20 C19 129.0(16) . . ?
C21 C20 C19 113.1(14) . . ?
N6 C21 C20 133.4(19) . . ?
C24 C22 C20 126.5(17) . . ?
C24 C22 C23 116.3(16) . . ?
C20 C22 C23 117.2(16) . . ?
N7 C23 C22 173(2) . . ?
N8 C24 C22 175(2) . . ?
O21 C25 O17 119.0(16) . . ?
O21 C25 C26 117.0(16) . . ?
O17 C25 C26 123.0(16) . . ?
C25 C26 C26A 117.2(16) . . ?
C25 C26 C26C 106.3(15) . . ?
C26A C26 C26C 123.4(17) . . ?
C25 C26 C26B 106.5(18) . . ?
C26A C26 C26B 93.5(17) . . ?
C26C C26 C26B 107.5(17) . . ?
O20 C27 O24 119.2(16) . . ?
O20 C27 C28 122.5(16) . . ?
O24 C27 C28 118.2(16) . . ?
C27 C28 C28C 105.7(14) . . ?
C27 C28 C28A 110.8(15) . . ?
C28C C28 C28A 110.3(16) . . ?
C27 C28 C28B 113.3(14) . . ?
C28C C28 C28B 108.5(15) . . ?
C28A C28 C28B 108.2(15) . . ?
O22 C29 O18 117.5(18) . . ?
O22 C29 C30 124.4(18) . . ?
O18 C29 C30 117.4(17) . . ?
C30B C30 C30A 116.1(19) . . ?
C30B C30 C29 113.6(17) . . ?
C30A C30 C29 112.0(17) . . ?
C30B C30 C30C 95.7(19) . . ?
C30A C30 C30C 104.7(19) . . ?
C29 C30 C30C 113.3(17) . . ?
O19 C31 N9 119.5(17) . . ?
O19 C31 C32 119.8(17) . . ?
N9 C31 C32 120.5(16) . . ?
C34 C32 C33 115.8(16) . . ?
C34 C32 C31 126.9(17) . . ?
C33 C32 C31 116.4(15) . . ?
N10 C33 C32 172(2) . . ?
C32 C34 C36 124.4(17) . . ?
C32 C34 C35 118.5(17) . . ?
C36 C34 C35 117.1(16) . . ?
N11 C35 C34 175(2) . . ?
N12 C36 C34 173(2) . . ?
Cl2 C1S Cl1 111.4(9) . . ?
Cl4 C2S Cl3 110.9(11) . . ?
Cl5 C3S Cl6 111.4(9) . . ?
Cl7 C4S Cl8 112.2(9) . . ?
Cl9 C5S Cl10 112.0(8) . . ?
Cl11 C6S Cl12 111.0(7) . . ?
Cl14 C7S Cl13 113.0(9) . . ?
Cl15 C8S Cl16 112.6(10) . . ?
Cl17 C9S Cl18 114.7(9) . . ?
Cl20 C10S Cl19 110.0(11) . . ?
Cl22 C11S Cl21 115.0(9) . . ?
Cl23 C12S Cl24 111.9(11) . . ?
Cl25 C13S Cl26 111.5(13) . . ?
Cl28 C14S Cl27 116.2(10) . . ?
Cl29 C15S Cl30 112.9(12) . . ?
Cl31 C16S Cl32 108.4(11) . . ?
C16S Cl32 Cl32 145(2) . 6_643 ?
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 O7 2.039(13) . ?
Mo1 O2 2.086(13) . ?
Mo1 O4 2.113(13) . ?
Mo1 O1 2.136(13) . ?
Mo1 Mo2 2.136(2) . ?
Mo1 N8 2.543(15) . ?
Mo2 N1 2.029(14) . ?
Mo2 O6 2.093(13) . ?
Mo2 O8 2.140(13) . ?
Mo2 O5 2.153(12) . ?
Mo2 N7 2.667(15) 8_664 ?
Mo3 O15 2.026(12) . ?
Mo3 O9 2.045(13) . ?
Mo3 O12 2.056(12) . ?
Mo3 O10 2.111(13) . ?
Mo3 Mo4 2.146(2) . ?
Mo3 N4 2.551(16) . ?
Mo4 O16 2.049(12) . ?
Mo4 N5 2.066(15) . ?
Mo4 O14 2.115(12) . ?
Mo4 O13 2.151(13) . ?
Mo4 N11 2.615(15) 9_544 ?
Mo5 O19 2.025(13) . ?
Mo5 O17 2.067(12) . ?
Mo5 O18 2.076(13) . ?
Mo5 O20 2.078(13) . ?
Mo5 Mo6 2.159(2) . ?
Mo5 N12 2.650(15) 7_864 ?
Mo6 N9 2.046(14) . ?
Mo6 O22 2.090(13) . ?
Mo6 O24 2.098(13) . ?
Mo6 O21 2.169(12) . ?
Mo6 N3 2.584(16) . ?
O7 C7 1.38(2) . ?
N2 C9 1.18(2) . ?
N3 C11 1.18(2) . ?
N4 C12 1.20(2) . ?
N5 C19 1.16(2) . ?
N6 C21 1.31(2) . ?
N7 C23 1.17(2) . ?
N8 C24 1.17(2) . ?
N9 C31 1.34(2) . ?
N10 C33 1.25(2) . ?
N11 C35 1.12(2) . ?
N12 C36 1.10(2) . ?
O1 C1 1.24(2) . ?
O2 C5 1.28(2) . ?
O4 C3 1.29(2) . ?
O5 C1 1.24(2) . ?
O6 C5 1.26(3) . ?
N1 C7 1.47(2) . ?
O8 C3 1.29(2) . ?
O9 C17 1.31(2) . ?
O10 C13 1.20(2) . ?
O12 C15 1.41(3) . ?
O13 C17 1.26(3) . ?
O14 C13 1.26(2) . ?
O15 C19 1.31(2) . ?
O16 C15 1.20(3) . ?
O17 C25 1.33(2) . ?
O18 C29 1.31(2) . ?
O19 C31 1.24(2) . ?
O20 C27 1.25(2) . ?
O21 C25 1.32(2) . ?
O22 C29 1.28(2) . ?
O24 C27 1.39(2) . ?
C1 C2 1.56(2) . ?
C2 C2B 1.508(13) . ?
C2 C2D 1.513(13) . ?
C2 C2C 1.515(13) . ?
C2 C2A 1.515(13) . ?
C2 C2F 1.518(13) . ?
C2 C2E 1.521(13) . ?
C3 C4 1.35(3) . ?
C4 C4C 1.514(13) . ?
C4 C4A 1.522(13) . ?
C4 C4B 1.533(13) . ?
C5 C6 1.55(3) . ?
C6 C6B 1.515(13) . ?
C6 C6C 1.530(13) . ?
C6 C6A 1.532(13) . ?
C7 C8 1.24(3) . ?
C8 C9 1.41(2) . ?
C8 C10 1.50(2) . ?
C10 C12 1.39(3) . ?
C10 C11 1.43(2) . ?
C13 C14 1.56(3) . ?
C14 C14B 1.520(13) . ?
C14 C14A 1.525(13) . ?
C14 C14C 1.534(13) . ?
C15 C16 1.54(3) . ?
C16 C16C 1.531(13) . ?
C16 C16A 1.540(13) . ?
C16 C16B 1.547(13) . ?
C17 C18 1.62(3) . ?
C18 C18A 1.522(13) . ?
C18 C18B 1.533(13) . ?
C18 C18C 1.540(13) . ?
C19 C20 1.56(2) . ?
C20 C22 1.40(2) . ?
C20 C21 1.46(2) . ?
C22 C24 1.38(2) . ?
C22 C23 1.40(2) . ?
C25 C26 1.48(3) . ?
C26 C26A 1.508(13) . ?
C26 C26C 1.521(13) . ?
C26 C26B 1.545(13) . ?
C27 C28 1.43(2) . ?
C28 C28C 1.516(13) . ?
C28 C28A 1.530(13) . ?
C28 C28B 1.539(13) . ?
C29 C30 1.51(3) . ?
C30 C30B 1.500(13) . ?
C30 C30A 1.513(13) . ?
C30 C30C 1.537(14) . ?
C31 C32 1.49(2) . ?
C32 C34 1.34(2) . ?
C32 C33 1.44(2) . ?
C34 C36 1.44(3) . ?
C34 C35 1.46(2) . ?
C1S Cl2 1.740(12) . ?
C1S Cl1 1.750(12) . ?
C2S Cl4 1.746(14) . ?
C2S Cl3 1.754(14) . ?
C3S Cl5 1.754(12) . ?
C3S Cl6 1.763(12) . ?
C4S Cl7 1.748(12) . ?
C4S Cl8 1.764(12) . ?
C5S Cl9 1.753(12) . ?
C5S Cl10 1.782(11) . ?
C6S Cl11 1.765(11) . ?
C6S Cl12 1.778(11) . ?
C7S Cl14 1.752(12) . ?
C7S Cl13 1.754(13) . ?
C8S Cl15 1.742(13) . ?
C8S Cl16 1.759(13) . ?
C9S Cl17 1.737(11) . ?
C9S Cl18 1.741(12) . ?
C10S Cl20 1.755(14) . ?
C10S Cl19 1.757(14) . ?
C11S Cl22 1.744(12) . ?
C11S Cl21 1.749(12) . ?
C12S Cl23 1.756(14) . ?
C12S Cl24 1.761(14) . ?
C13S Cl25 1.750(15) . ?
C13S Cl26 1.757(15) . ?
C14S Cl28 1.705(13) . ?
C14S Cl27 1.728(13) . ?
C15S Cl29 1.752(14) . ?
C15S Cl30 1.770(14) . ?
C16S Cl31 1.770(14) . ?
C16S Cl32 1.791(14) . ?
Cl32 Cl32 2.28(4) 6_643 ?
