#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:49:47 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179492 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/89/4338943.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_4338943
loop_
_publ_author_name
'Cotton, F. Albert'
'Li, Zhong'
'Liu, Chun Y.'
'Murillo, Carlos A.'
_publ_section_title
;
 Enhancement in electronic communication upon replacement of Mo-O by Mo-S
 bonds in tetranuclear clusters of the type [Mo2]2(mu-E-E)2 (E = O or S).
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9294
_journal_page_last               9302
_journal_paper_doi               10.1021/ic701303k
_journal_volume                  46
_journal_year                    2007
_chemical_formula_moiety         '[Mo2(C15H15N2O2)2]2(OH)4,(C4H8O)2'
_chemical_formula_sum            'C136 H160 Mo8 N16 O28'
_chemical_formula_weight         3234.32
_chemical_name_common            '[Mo2(DAniF)2]2(OH)4,(C4H8O)2'
_chemical_name_systematic
; 
 ? 
;
_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                94.484(5)
_cell_angle_beta                 91.957(6)
_cell_angle_gamma                95.536(5)
_cell_formula_units_Z            1
_cell_length_a                   12.740(4)
_cell_length_b                   12.859(4)
_cell_length_c                   20.917(6)
_cell_measurement_reflns_used    2965
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      23.08
_cell_measurement_theta_min      2.34
_cell_volume                     3397.3(18)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    XP
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'None (area detector data)'
_diffrn_measurement_method       'ω scans'
_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  0.0548
_diffrn_reflns_av_sigmaI/netI    0.0996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16818
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.61
_exptl_absorpt_coefficient_mu    0.791
_exptl_absorpt_correction_T_max  0.9540
_exptl_absorpt_correction_T_min  0.8772
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            niddle
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       orange
_exptl_crystal_F_000             1648
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.823
_refine_diff_density_min         -0.849
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         8853
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.1044
_refine_ls_R_factor_gt           0.0515
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0331P)²+4.4943P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.1124
_reflns_number_gt                5352
_reflns_number_total             8853
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701303k.cif
_cod_data_source_block           xl
_cod_original_cell_volume        3397.2(16)
_cod_database_code               4338943
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
Mo1 Mo 1.04009(6) 1.06484(5) -0.07650(3) 0.0246(2) Uani 1 1 d .
Mo2 Mo 0.89075(6) 1.07454(5) -0.03692(3) 0.0244(2) Uani 1 1 d .
Mo3 Mo 0.96810(6) 1.14127(6) -0.47149(4) 0.0273(2) Uani 1 1 d .
Mo4 Mo 1.11893(6) 1.10697(6) -0.50081(4) 0.0278(2) Uani 1 1 d .
N1 N 0.9721(6) 1.0235(5) -0.1701(3) 0.0278(18) Uani 1 1 d .
N2 N 0.8111(6) 1.0299(5) -0.1280(3) 0.0277(18) Uani 1 1 d .
N3 N 1.0589(5) 1.2268(5) -0.0871(3) 0.0260(17) Uani 1 1 d .
N4 N 0.8970(5) 1.2378(5) -0.0471(3) 0.0259(17) Uani 1 1 d .
N5 N 0.9675(6) 1.2712(5) -0.5278(3) 0.0327(19) Uani 1 1 d .
N6 N 1.1319(6) 1.2343(5) -0.5584(3) 0.0317(18) Uani 1 1 d .
N7 N 1.0307(6) 1.2283(5) -0.3883(3) 0.0296(18) Uani 1 1 d .
N8 N 1.1954(6) 1.1866(5) -0.4156(3) 0.0320(19) Uani 1 1 d .
O01 O 1.1464(4) 1.0767(4) 0.0049(2) 0.0266(14) Uani 1 1 d .
H01 H 1.1948 1.1317 0.0216 0.032 Uiso 1 1 calc R
O1 O 1.2365(5) 0.8856(5) -0.3580(3) 0.0439(17) Uani 1 1 d .
O02 O 1.0718(4) 0.9083(4) -0.0635(2) 0.0267(14) Uani 1 1 d .
H02 H 1.0698 0.8499 -0.0928 0.032 Uiso 1 1 calc R
O2 O 0.3722(5) 0.9775(5) -0.1558(3) 0.0488(18) Uani 1 1 d .
O03 O 0.8586(4) 1.0406(4) -0.5307(2) 0.0296(14) Uani 1 1 d .
H03 H 0.8121 1.0574 -0.5627 0.035 Uiso 1 1 calc R
O3 O 1.4348(5) 1.3784(5) -0.1915(3) 0.0542(19) Uani 1 1 d .
O04 O 0.9204(4) 1.0079(4) -0.4200(3) 0.0325(15) Uani 1 1 d .
H04 H 0.9176 1.0017 -0.3761 0.039 Uiso 1 1 calc R
O4 O 0.5808(6) 1.4570(5) 0.0622(3) 0.068(2) Uani 1 1 d .
O5 O 0.6031(7) 1.4846(6) -0.5401(4) 0.091(3) Uani 1 1 d .
O6 O 1.4551(6) 1.3214(5) -0.7259(3) 0.059(2) Uani 1 1 d .
O7 O 0.7259(5) 1.3817(5) -0.2321(3) 0.0530(19) Uani 1 1 d .
O8 O 1.6179(6) 1.1538(5) -0.3457(4) 0.061(2) Uani 1 1 d .
C10 C 0.8686(7) 1.0126(6) -0.1784(4) 0.026(2) Uani 1 1 d .
H10A H 0.8367 0.9932 -0.2188 0.031 Uiso 1 1 calc R
C11 C 1.0356(7) 0.9932(6) -0.2224(4) 0.024(2) Uani 1 1 d .
C12 C 1.0018(7) 0.9138(7) -0.2699(4) 0.033(2) Uani 1 1 d .
H12A H 0.9328 0.8822 -0.2711 0.039 Uiso 1 1 calc R
C13 C 1.0706(8) 0.8827(7) -0.3147(4) 0.042(3) Uani 1 1 d .
H13A H 1.0470 0.8319 -0.3475 0.051 Uiso 1 1 calc R
C14 C 1.1741(7) 0.9251(7) -0.3121(4) 0.032(2) Uani 1 1 d .
C15 C 1.2083(8) 1.0042(7) -0.2660(4) 0.038(2) Uani 1 1 d .
H15A H 1.2773 1.0357 -0.2648 0.045 Uiso 1 1 calc R
C16 C 1.1378(7) 1.0360(6) -0.2214(4) 0.030(2) Uani 1 1 d .
H16A H 1.1611 1.0884 -0.1895 0.036 Uiso 1 1 calc R
C17 C 1.3463(7) 0.9079(8) -0.3505(5) 0.049(3) Uani 1 1 d .
H17A H 1.3792 0.8756 -0.3865 0.074 Uiso 1 1 calc R
H17B H 1.3708 0.8810 -0.3117 0.074 Uiso 1 1 calc R
H17C H 1.3641 0.9824 -0.3481 0.074 Uiso 1 1 calc R
C21 C 0.6991(7) 1.0161(6) -0.1360(4) 0.026(2) Uani 1 1 d .
C22 C 0.6412(8) 0.9716(6) -0.0887(4) 0.036(2) Uani 1 1 d .
H22A H 0.6765 0.9495 -0.0534 0.043 Uiso 1 1 calc R
C23 C 0.5312(7) 0.9590(7) -0.0924(4) 0.036(2) Uani 1 1 d .
H23A H 0.4938 0.9314 -0.0592 0.044 Uiso 1 1 calc R
C24 C 0.4793(7) 0.9876(7) -0.1452(4) 0.034(2) Uani 1 1 d .
C25 C 0.5363(7) 1.0325(7) -0.1946(4) 0.039(3) Uani 1 1 d .
H25A H 0.5009 1.0527 -0.2305 0.047 Uiso 1 1 calc R
C26 C 0.6439(7) 1.0460(6) -0.1892(4) 0.027(2) Uani 1 1 d .
H26A H 0.6813 1.0759 -0.2217 0.032 Uiso 1 1 calc R
C27 C 0.3118(7) 0.9311(8) -0.1089(5) 0.059(3) Uani 1 1 d .
H27A H 0.2382 0.9284 -0.1212 0.088 Uiso 1 1 calc R
H27B H 0.3252 0.9719 -0.0685 0.088 Uiso 1 1 calc R
H27C H 0.3305 0.8613 -0.1049 0.088 Uiso 1 1 calc R
C30 C 0.9826(7) 1.2843(6) -0.0702(4) 0.027(2) Uani 1 1 d .
H30A H 0.9890 1.3561 -0.0745 0.032 Uiso 1 1 calc R
C31 C 1.1510(7) 1.2728(6) -0.1152(4) 0.027(2) Uani 1 1 d .
C32 C 1.1502(7) 1.3451(6) -0.1607(4) 0.036(2) Uani 1 1 d .
H32A H 1.0869 1.3689 -0.1738 0.043 Uiso 1 1 calc R
C33 C 1.2444(8) 1.3824(6) -0.1872(4) 0.040(3) Uani 1 1 d .
H33A H 1.2430 1.4310 -0.2178 0.049 Uiso 1 1 calc R
C34 C 1.3393(8) 1.3485(7) -0.1687(4) 0.036(2) Uani 1 1 d .
C35 C 1.3393(7) 1.2767(6) -0.1227(4) 0.038(2) Uani 1 1 d .
H35A H 1.4025 1.2522 -0.1098 0.045 Uiso 1 1 calc R
C36 C 1.2480(7) 1.2415(6) -0.0962(4) 0.034(2) Uani 1 1 d .
H36A H 1.2505 1.1950 -0.0644 0.040 Uiso 1 1 calc R
C37 C 1.4406(9) 1.4608(7) -0.2322(5) 0.070(4) Uani 1 1 d .
H37A H 1.5117 1.4741 -0.2454 0.104 Uiso 1 1 calc R
H37B H 1.4196 1.5228 -0.2097 0.104 Uiso 1 1 calc R
H37C H 1.3943 1.4415 -0.2693 0.104 Uiso 1 1 calc R
C41 C 0.8167(7) 1.2971(7) -0.0215(4) 0.028(2) Uani 1 1 d .
C42 C 0.7147(8) 1.2516(7) -0.0247(4) 0.040(3) Uani 1 1 d .
H42A H 0.6998 1.1850 -0.0455 0.048 Uiso 1 1 calc R
C43 C 0.6328(8) 1.3013(7) 0.0021(5) 0.045(3) Uani 1 1 d .
H43A H 0.5644 1.2684 -0.0008 0.054 Uiso 1 1 calc R
C44 C 0.6541(8) 1.4002(7) 0.0330(4) 0.040(3) Uani 1 1 d .
C45 C 0.7544(9) 1.4478(7) 0.0353(4) 0.045(3) Uani 1 1 d .
H45A H 0.7688 1.5154 0.0548 0.053 Uiso 1 1 calc R
C46 C 0.8353(8) 1.3968(7) 0.0089(4) 0.043(3) Uani 1 1 d .
H46A H 0.9035 1.4302 0.0117 0.051 Uiso 1 1 calc R
C47 C 0.4762(9) 1.4085(8) 0.0623(6) 0.072(4) Uani 1 1 d .
H47A H 0.4325 1.4554 0.0842 0.109 Uiso 1 1 calc R
H47B H 0.4757 1.3453 0.0839 0.109 Uiso 1 1 calc R
H47C H 0.4493 1.3919 0.0189 0.109 Uiso 1 1 calc R
C50 C 1.0529(7) 1.2929(7) -0.5614(4) 0.032(2) Uani 1 1 d .
H50A H 1.0567 1.3492 -0.5868 0.039 Uiso 1 1 calc R
C51 C 0.8816(8) 1.3328(7) -0.5339(4) 0.038(2) Uani 1 1 d .
C52 C 0.8894(9) 1.4366(7) -0.5469(4) 0.048(3) Uani 1 1 d .
H52A H 0.9548 1.4719 -0.5535 0.057 Uiso 1 1 calc R
C53 C 0.7951(11) 1.4898(7) -0.5502(5) 0.058(3) Uani 1 1 d .
H53A H 0.7990 1.5594 -0.5599 0.069 Uiso 1 1 calc R
C54 C 0.7016(10) 1.4383(9) -0.5392(6) 0.063(3) Uani 1 1 d .
C55 C 0.6919(9) 1.3377(8) -0.5267(5) 0.063(3) Uani 1 1 d .
H55A H 0.6259 1.3036 -0.5201 0.076 Uiso 1 1 calc R
C56 C 0.7809(8) 1.2853(8) -0.5238(5) 0.048(3) Uani 1 1 d .
H56A H 0.7737 1.2154 -0.5148 0.058 Uiso 1 1 calc R
C57 C 0.6063(11) 1.5830(9) -0.5584(6) 0.099(5) Uani 1 1 d .
H57A H 0.5368 1.6060 -0.5573 0.148 Uiso 1 1 calc R
H57B H 0.6310 1.5842 -0.6012 0.148 Uiso 1 1 calc R
H57C H 0.6534 1.6289 -0.5296 0.148 Uiso 1 1 calc R
C61 C 1.2167(7) 1.2568(6) -0.6000(4) 0.030(2) Uani 1 1 d .
C62 C 1.2633(7) 1.3571(6) -0.6050(4) 0.038(2) Uani 1 1 d .
H62A H 1.2411 1.4127 -0.5795 0.046 Uiso 1 1 calc R
C63 C 1.3416(8) 1.3759(7) -0.6469(5) 0.052(3) Uani 1 1 d .
H63A H 1.3707 1.4442 -0.6505 0.063 Uiso 1 1 calc R
C64 C 1.3780(8) 1.2934(7) -0.6840(4) 0.039(2) Uani 1 1 d .
C65 C 1.3363(7) 1.1934(6) -0.6777(4) 0.034(2) Uani 1 1 d .
H65A H 1.3616 1.1375 -0.7014 0.041 Uiso 1 1 calc R
C66 C 1.2559(7) 1.1757(6) -0.6358(4) 0.033(2) Uani 1 1 d .
H66A H 1.2275 1.1073 -0.6317 0.040 Uiso 1 1 calc R
C67 C 1.4823(8) 1.2420(8) -0.7706(5) 0.057(3) Uani 1 1 d .
H67A H 1.5362 1.2704 -0.7972 0.086 Uiso 1 1 calc R
H67B H 1.4212 1.2147 -0.7970 0.086 Uiso 1 1 calc R
H67C H 1.5083 1.1867 -0.7482 0.086 Uiso 1 1 calc R
C70 C 1.1321(8) 1.2308(6) -0.3729(4) 0.034(2) Uani 1 1 d .
H70A H 1.1596 1.2624 -0.3336 0.041 Uiso 1 1 calc R
C71 C 0.9615(7) 1.2710(6) -0.3427(4) 0.031(2) Uani 1 1 d .
C72 C 0.8978(7) 1.3456(7) -0.3624(4) 0.043(3) Uani 1 1 d .
H72A H 0.9067 1.3720 -0.4022 0.052 Uiso 1 1 calc R
C73 C 0.8218(8) 1.3803(7) -0.3234(5) 0.052(3) Uani 1 1 d .
H73A H 0.7799 1.4302 -0.3372 0.062 Uiso 1 1 calc R
C74 C 0.8068(8) 1.3430(7) -0.2652(5) 0.041(2) Uani 1 1 d .
C75 C 0.8712(7) 1.2716(7) -0.2446(4) 0.037(2) Uani 1 1 d .
H75A H 0.8630 1.2472 -0.2041 0.045 Uiso 1 1 calc R
C76 C 0.9478(7) 1.2357(7) -0.2829(4) 0.038(2) Uani 1 1 d .
H76A H 0.9906 1.1871 -0.2683 0.046 Uiso 1 1 calc R
C77 C 0.6992(9) 1.3375(7) -0.1766(5) 0.062(3) Uani 1 1 d .
H77A H 0.6418 1.3709 -0.1581 0.094 Uiso 1 1 calc R
H77B H 0.7590 1.3466 -0.1468 0.094 Uiso 1 1 calc R
H77C H 0.6782 1.2640 -0.1860 0.094 Uiso 1 1 calc R
C81 C 1.3026(7) 1.1832(6) -0.3975(5) 0.032(2) Uani 1 1 d .
C82 C 1.3701(8) 1.1482(7) -0.4419(5) 0.044(3) Uani 1 1 d .
H82A H 1.3438 1.1313 -0.4838 0.053 Uiso 1 1 calc R
C83 C 1.4765(8) 1.1359(7) -0.4280(5) 0.046(3) Uani 1 1 d .
H83A H 1.5191 1.1098 -0.4595 0.055 Uiso 1 1 calc R
C84 C 1.5160(8) 1.1638(7) -0.3665(5) 0.046(3) Uani 1 1 d .
C85 C 1.4522(8) 1.2042(7) -0.3216(5) 0.050(3) Uani 1 1 d .
H85A H 1.4802 1.2268 -0.2807 0.060 Uiso 1 1 calc R
C86 C 1.3464(7) 1.2120(7) -0.3362(5) 0.040(2) Uani 1 1 d .
H86A H 1.3039 1.2370 -0.3043 0.048 Uiso 1 1 calc R
C87 C 1.6847(9) 1.1128(9) -0.3891(5) 0.073(4) Uani 1 1 d .
H87A H 1.7529 1.1107 -0.3685 0.110 Uiso 1 1 calc R
H87B H 1.6912 1.1560 -0.4244 0.110 Uiso 1 1 calc R
H87C H 1.6567 1.0431 -0.4046 0.110 Uiso 1 1 calc R
O1S O 1.9259(11) 1.4080(12) -0.7907(10) 0.171(6) Uani 1 1 d .
C1S C 1.861(2) 1.3200(14) -0.8129(9) 0.151(8) Uani 1 1 d .
H1S1 H 1.8975 1.2579 -0.8086 0.182 Uiso 1 1 calc R
H1S2 H 1.8420 1.3233 -0.8579 0.182 Uiso 1 1 calc R
C2S C 1.7718(12) 1.3149(12) -0.7776(8) 0.098(5) Uani 1 1 d .
H2SA H 1.7455 1.2425 -0.7734 0.118 Uiso 1 1 calc R
H2SB H 1.7168 1.3494 -0.7981 0.118 Uiso 1 1 calc R
C3S C 1.8033(15) 1.3678(12) -0.7157(7) 0.112(6) Uani 1 1 d .
H3SA H 1.8080 1.3175 -0.6837 0.134 Uiso 1 1 calc R
H3SB H 1.7528 1.4161 -0.7024 0.134 Uiso 1 1 calc R
C4S C 1.905(2) 1.4239(15) -0.7230(8) 0.206(14) Uani 1 1 d .
H4SA H 1.9593 1.3963 -0.6971 0.247 Uiso 1 1 calc R
H4SB H 1.9045 1.4979 -0.7102 0.247 Uiso 1 1 calc R
O2S O 1.1179(5) 1.2418(5) 0.1009(3) 0.0544(19) Uani 1 1 d .
C5S C 1.1787(11) 1.2545(8) 0.1583(6) 0.086(4) Uani 1 1 d .
H5SA H 1.2384 1.2133 0.1544 0.103 Uiso 1 1 calc R
H5SB H 1.1366 1.2293 0.1928 0.103 Uiso 1 1 calc R
C6S C 1.2157(12) 1.3616(9) 0.1735(6) 0.113(6) Uani 1 1 d .
H6SA H 1.2920 1.3715 0.1727 0.136 Uiso 1 1 calc R
H6SB H 1.1945 1.3853 0.2158 0.136 Uiso 1 1 calc R
C7S C 1.1678(11) 1.4202(8) 0.1243(6) 0.095(5) Uani 1 1 d .
H7SA H 1.1145 1.4614 0.1425 0.114 Uiso 1 1 calc R
H7SB H 1.2210 1.4668 0.1059 0.114 Uiso 1 1 calc R
C8S C 1.1206(11) 1.3400(8) 0.0759(5) 0.081(4) Uani 1 1 d .
H8SA H 1.0496 1.3547 0.0641 0.097 Uiso 1 1 calc R
H8SB H 1.1619 1.3401 0.0378 0.097 Uiso 1 1 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'
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'
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
N3 Mo1 Mo2 91.99(19) . . ?
N3 Mo1 N1 94.8(2) . . y
Mo2 Mo1 N1 92.2(2) . . ?
N3 Mo1 O01 93.7(2) . . y
Mo2 Mo1 O01 104.06(15) . . ?
N1 Mo1 O01 161.3(2) . . y
N3 Mo1 O02 162.6(2) . . y
Mo2 Mo1 O02 103.31(14) . . ?
N1 Mo1 O02 92.8(2) . . y
O01 Mo1 O02 74.74(19) . . y
Mo1 Mo2 N4 92.17(19) . . ?
Mo1 Mo2 O01 103.40(15) . 2_775 ?
N4 Mo2 O01 162.8(2) . 2_775 y
Mo1 Mo2 O02 102.61(14) . 2_775 ?
N4 Mo2 O02 94.9(2) . 2_775 y
O01 Mo2 O02 74.83(19) 2_775 2_775 y
Mo1 Mo2 N2 91.9(2) . . ?
N4 Mo2 N2 94.7(2) . . y
O01 Mo2 N2 92.0(2) 2_775 . y
O02 Mo2 N2 162.3(2) 2_775 . y
N7 Mo3 O03 157.8(2) . . y
N7 Mo3 Mo4 92.4(2) . . ?
O03 Mo3 Mo4 105.92(14) . . ?
N7 Mo3 N5 95.2(3) . . y
O03 Mo3 N5 96.2(2) . . y
Mo4 Mo3 N5 92.8(2) . . ?
N7 Mo3 O04 92.4(2) . . y
O03 Mo3 O04 72.0(2) . . y
Mo4 Mo3 O04 101.55(15) . . ?
N5 Mo3 O04 163.4(2) . . y
O03 Mo4 N6 159.0(2) 2_774 . y
O03 Mo4 Mo3 106.24(15) 2_774 . ?
N6 Mo4 Mo3 92.0(2) . . ?
O03 Mo4 N8 92.1(2) 2_774 . y
N6 Mo4 N8 97.4(3) . . y
Mo3 Mo4 N8 92.4(2) . . ?
O03 Mo4 O04 72.2(2) 2_774 2_774 y
N6 Mo4 O04 94.3(2) . 2_774 y
Mo3 Mo4 O04 101.81(15) . 2_774 ?
N8 Mo4 O04 161.2(2) . 2_774 y
C10 N1 C11 119.2(7) . . ?
C10 N1 Mo1 119.0(6) . . ?
C11 N1 Mo1 121.2(6) . . ?
C10 N2 C21 119.1(7) . . ?
C10 N2 Mo2 118.4(6) . . ?
C21 N2 Mo2 122.5(5) . . ?
C30 N3 C31 120.5(7) . . ?
C30 N3 Mo1 119.2(6) . . ?
C31 N3 Mo1 120.2(5) . . ?
C30 N4 C41 121.1(7) . . ?
C30 N4 Mo2 118.1(6) . . ?
C41 N4 Mo2 120.2(5) . . ?
C50 N5 C51 118.8(7) . . ?
C50 N5 Mo3 116.7(6) . . ?
C51 N5 Mo3 124.5(6) . . ?
C50 N6 C61 116.5(7) . . ?
C50 N6 Mo4 118.6(6) . . ?
C61 N6 Mo4 124.6(5) . . ?
C70 N7 C71 119.5(8) . . ?
C70 N7 Mo3 119.8(6) . . ?
C71 N7 Mo3 119.9(6) . . ?
C70 N8 C81 118.6(8) . . ?
C70 N8 Mo4 116.3(6) . . ?
C81 N8 Mo4 124.5(6) . . ?
Mo2 O01 Mo1 99.1(2) 2_775 . y
C14 O1 C17 119.1(7) . . ?
Mo1 O02 Mo2 98.9(2) . 2_775 y
C24 O2 C27 116.7(7) . . ?
Mo4 O03 Mo3 102.4(2) 2_774 . y
C34 O3 C37 117.4(8) . . ?
Mo4 O04 Mo3 99.6(2) 2_774 . y
C44 O4 C47 117.2(8) . . ?
C57 O5 C54 116.4(11) . . ?
C64 O6 C67 116.8(7) . . ?
C74 O7 C77 117.4(7) . . ?
C84 O8 C87 118.2(9) . . ?
N1 C10 N2 118.4(8) . . ?
C16 C11 C12 118.5(8) . . ?
C16 C11 N1 118.0(8) . . ?
C12 C11 N1 123.1(8) . . ?
C13 C12 C11 119.5(9) . . ?
C12 C13 C14 121.1(9) . . ?
O1 C14 C15 124.0(9) . . ?
O1 C14 C13 116.1(9) . . ?
C15 C14 C13 119.9(9) . . ?
C14 C15 C16 118.4(9) . . ?
C11 C16 C15 122.4(8) . . ?
C22 C21 C26 117.7(8) . . ?
C22 C21 N2 118.9(8) . . ?
C26 C21 N2 123.4(8) . . ?
C21 C22 C23 121.9(8) . . ?
C24 C23 C22 119.2(8) . . ?
C23 C24 O2 125.4(9) . . ?
C23 C24 C25 120.2(8) . . ?
O2 C24 C25 114.3(8) . . ?
C26 C25 C24 119.4(8) . . ?
C25 C26 C21 121.6(8) . . ?
N4 C30 N3 118.5(7) . . ?
C32 C31 C36 117.7(8) . . ?
C32 C31 N3 124.5(8) . . ?
C36 C31 N3 117.8(7) . . ?
C31 C32 C33 120.2(9) . . ?
C34 C33 C32 121.1(8) . . ?
O3 C34 C33 126.1(8) . . ?
O3 C34 C35 115.6(9) . . ?
C33 C34 C35 118.3(9) . . ?
C36 C35 C34 120.7(9) . . ?
C35 C36 C31 122.0(8) . . ?
C42 C41 C46 117.1(9) . . ?
C42 C41 N4 118.5(8) . . ?
C46 C41 N4 124.3(9) . . ?
C41 C42 C43 122.3(9) . . ?
C44 C43 C42 119.2(10) . . ?
C45 C44 O4 115.8(9) . . ?
C45 C44 C43 119.3(9) . . ?
O4 C44 C43 124.9(10) . . ?
C44 C45 C46 120.8(9) . . ?
C41 C46 C45 121.3(10) . . ?
N6 C50 N5 119.8(8) . . ?
C52 C51 C56 117.1(9) . . ?
C52 C51 N5 125.5(10) . . ?
C56 C51 N5 117.4(8) . . ?
C51 C52 C53 119.3(10) . . ?
C54 C53 C52 119.6(9) . . ?
C55 C54 C53 122.3(11) . . ?
C55 C54 O5 113.6(12) . . ?
C53 C54 O5 124.1(11) . . ?
C54 C55 C56 119.0(12) . . ?
C55 C56 C51 122.7(10) . . ?
C62 C61 C66 117.8(8) . . ?
C62 C61 N6 122.6(8) . . ?
C66 C61 N6 119.5(7) . . ?
C63 C62 C61 120.9(9) . . ?
C62 C63 C64 120.4(9) . . ?
C65 C64 O6 124.8(8) . . ?
C65 C64 C63 119.6(9) . . ?
O6 C64 C63 115.6(8) . . ?
C64 C65 C66 119.4(8) . . ?
C61 C66 C65 121.8(8) . . ?
N7 C70 N8 118.6(9) . . ?
C76 C71 C72 118.2(8) . . ?
C76 C71 N7 123.7(7) . . ?
C72 C71 N7 117.9(8) . . ?
C73 C72 C71 120.4(9) . . ?
C74 C73 C72 121.1(9) . . ?
C73 C74 O7 115.1(8) . . ?
C73 C74 C75 119.0(9) . . ?
O7 C74 C75 125.9(9) . . ?
C76 C75 C74 120.8(8) . . ?
C71 C76 C75 120.5(8) . . ?
C82 C81 C86 116.0(9) . . ?
C82 C81 N8 119.5(9) . . ?
C86 C81 N8 124.5(8) . . ?
C81 C82 C83 124.1(9) . . ?
C84 C83 C82 117.9(9) . . ?
C85 C84 C83 119.7(10) . . ?
C85 C84 O8 116.1(10) . . ?
C83 C84 O8 124.2(10) . . ?
C84 C85 C86 121.1(10) . . ?
C85 C86 C81 121.2(9) . . ?
C1S O1S C4S 105.0(15) . . ?
O1S C1S C2S 108.8(18) . . ?
C1S C2S C3S 105.8(15) . . ?
C2S C3S C4S 106.2(14) . . ?
C3S C4S O1S 105.4(14) . . ?
C5S O2S C8S 107.5(8) . . ?
O2S C5S C6S 110.7(9) . . ?
C5S C6S C7S 106.4(10) . . ?
C8S C7S C6S 104.8(9) . . ?
O2S C8S C7S 109.1(9) . . ?
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 N3 2.104(6) . y
Mo1 Mo2 2.1114(12) . y
Mo1 N1 2.120(7) . y
Mo1 O01 2.127(5) . y
Mo1 O02 2.127(5) . y
Mo2 N4 2.121(6) . y
Mo2 O01 2.121(5) 2_775 y
Mo2 O02 2.127(5) 2_775 y
Mo2 N2 2.139(7) . y
Mo3 N7 2.084(7) . y
Mo3 O03 2.107(6) . y
Mo3 Mo4 2.1130(12) . y
Mo3 N5 2.119(7) . y
Mo3 O04 2.146(5) . y
Mo4 O03 2.100(5) 2_774 y
Mo4 N6 2.105(7) . y
Mo4 N8 2.141(7) . y
Mo4 O04 2.143(5) 2_774 y
N1 C10 1.317(10) . ?
N1 C11 1.436(10) . ?
N2 C10 1.319(10) . ?
N2 C21 1.424(10) . ?
N3 C30 1.319(10) . ?
N3 C31 1.427(10) . ?
N4 C30 1.317(10) . ?
N4 C41 1.427(10) . ?
N5 C50 1.334(10) . ?
N5 C51 1.420(11) . ?
N6 C50 1.316(10) . ?
N6 C61 1.433(10) . ?
N7 C70 1.317(10) . ?
N7 C71 1.434(10) . ?
N8 C70 1.352(10) . ?
N8 C81 1.410(11) . ?
O01 Mo2 2.121(5) 2_775 y
O1 C14 1.367(10) . ?
O1 C17 1.401(10) . ?
O02 Mo2 2.127(5) 2_775 y
O2 C24 1.366(10) . ?
O2 C27 1.402(10) . ?
O03 Mo4 2.100(5) 2_774 y
O3 C34 1.355(10) . ?
O3 C37 1.408(10) . ?
O04 Mo4 2.143(5) 2_774 y
O4 C44 1.370(11) . ?
O4 C47 1.417(12) . ?
O5 C57 1.347(11) . ?
O5 C54 1.441(12) . ?
O6 C64 1.379(10) . ?
O6 C67 1.406(10) . ?
O7 C74 1.373(10) . ?
O7 C77 1.371(10) . ?
O8 C84 1.375(11) . ?
O8 C87 1.375(11) . ?
C11 C16 1.362(11) . ?
C11 C12 1.393(11) . ?
C12 C13 1.369(12) . ?
C13 C14 1.374(12) . ?
C14 C15 1.373(12) . ?
C15 C16 1.383(11) . ?
C21 C22 1.381(11) . ?
C21 C26 1.396(10) . ?
C22 C23 1.393(11) . ?
C23 C24 1.361(11) . ?
C24 C25 1.412(12) . ?
C25 C26 1.364(11) . ?
C31 C32 1.382(11) . ?
C31 C36 1.391(11) . ?
C32 C33 1.397(11) . ?
C33 C34 1.378(12) . ?
C34 C35 1.385(11) . ?
C35 C36 1.359(11) . ?
C41 C42 1.371(11) . ?
C41 C46 1.380(11) . ?
C42 C43 1.387(12) . ?
C43 C44 1.380(12) . ?
C44 C45 1.360(12) . ?
C45 C46 1.381(12) . ?
C51 C52 1.377(12) . ?
C51 C56 1.396(12) . ?
C52 C53 1.441(14) . ?
C53 C54 1.342(14) . ?
C54 C55 1.334(14) . ?
C55 C56 1.376(12) . ?
C61 C62 1.380(11) . ?
C61 C66 1.379(11) . ?
C62 C63 1.365(12) . ?
C63 C64 1.392(12) . ?
C64 C65 1.361(11) . ?
C65 C66 1.385(11) . ?
C71 C76 1.375(11) . ?
C71 C72 1.392(11) . ?
C72 C73 1.372(12) . ?
C73 C74 1.356(12) . ?
C74 C75 1.374(12) . ?
C75 C76 1.375(11) . ?
C81 C82 1.365(12) . ?
C81 C86 1.390(12) . ?
C82 C83 1.404(12) . ?
C83 C84 1.374(13) . ?
C84 C85 1.366(13) . ?
C85 C86 1.387(12) . ?
O1S C1S 1.374(19) . ?
O1S C4S 1.45(2) . ?
C1S C2S 1.38(2) . ?
C2S C3S 1.441(17) . ?
C3S C4S 1.44(2) . ?
O2S C5S 1.396(12) . ?
O2S C8S 1.403(11) . ?
C5S C6S 1.419(13) . ?
C6S C7S 1.471(14) . ?
C7S C8S 1.458(14) . ?
