#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:03:25 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179949 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/44/7024478.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_7024478
loop_
_publ_author_name
'Ma, Jian-Gong'
'Aksu, Yilmaz'
'Gregoriades, Laurence J.'
'Sauer, Joachim'
'Driess, Matthias'
_publ_section_title
;
 Activation of C-H bonds mediated by Mo[triple bond]Mo moieties in
 heterobimetallic Zn/O/Mo clusters.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              103
_journal_page_last               106
_journal_paper_doi               10.1039/b917585g
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C47 H109 Mo2 O7 Zn6'
_chemical_formula_weight         1370.44
_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
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_cell_angle_alpha                110.492(4)
_cell_angle_beta                 99.111(4)
_cell_angle_gamma                90.256(3)
_cell_formula_units_Z            2
_cell_length_a                   11.6661(5)
_cell_length_b                   15.6084(5)
_cell_length_c                   18.5870(8)
_cell_measurement_reflns_used    6177
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      28.7965
_cell_measurement_theta_min      2.9465
_cell_volume                     3123.8(2)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur S Sapphire'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_av_sigmaI/netI    0.1520
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21766
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    2.689
_exptl_absorpt_correction_T_max  0.830
_exptl_absorpt_correction_T_min  0.447
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.5 (release 08-05-2007 CrysAlis171 .NET)
(compiled May 8 2007,13:10:02)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1422
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.020
_refine_diff_density_min         -0.765
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.881
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     599
_refine_ls_number_reflns         10982
_refine_ls_number_restraints     11
_refine_ls_restrained_S_all      0.882
_refine_ls_R_factor_all          0.0954
_refine_ls_R_factor_gt           0.0429
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0344P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0904
_reflns_number_gt                5617
_reflns_number_total             10982
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b917585g.txt
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7024478
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 0.80988(4) 0.32385(3) 0.19557(3) 0.02778(15) Uani 1 1 d .
Mo2 Mo 0.84873(4) 0.47793(3) 0.24490(3) 0.02666(15) Uani 1 1 d .
Zn1 Zn 0.57296(5) 0.28948(4) 0.15716(5) 0.0405(2) Uani 1 1 d .
Zn2 Zn 0.75095(6) 0.12559(4) 0.11394(5) 0.0459(2) Uani 1 1 d .
Zn3 Zn 0.96495(6) 0.25863(5) 0.09038(5) 0.0479(2) Uani 1 1 d .
Zn4 Zn 0.73743(6) 0.67077(4) 0.27660(5) 0.0361(2) Uani 1 1 d .
Zn5 Zn 0.95802(6) 0.66884(4) 0.38952(5) 0.0374(2) Uani 1 1 d .
Zn6 Zn 0.97637(6) 0.64693(5) 0.21985(5) 0.0435(2) Uani 1 1 d .
O1 O 0.6940(3) 0.2216(2) 0.2133(2) 0.0338(10) Uani 1 1 d .
O2 O 0.9129(3) 0.2018(2) 0.1672(2) 0.0334(10) Uani 1 1 d .
O3 O 0.7163(3) 0.2341(2) 0.0805(3) 0.0447(12) Uani 1 1 d .
O4 O 0.8128(3) 0.5774(2) 0.1863(2) 0.0314(10) Uani 1 1 d .
O5 O 0.8005(3) 0.5944(2) 0.3471(2) 0.0304(10) Uani 1 1 d .
O6 O 1.0127(3) 0.5723(2) 0.2932(2) 0.0281(10) Uani 1 1 d .
C1 C 0.8964(4) 0.3865(3) 0.3199(3) 0.0333(16) Uani 1 1 d .
H1A H 0.8679 0.4128 0.3695 0.040 Uiso 1 1 calc R
H1B H 0.9810 0.3838 0.3302 0.040 Uiso 1 1 calc R
H1C H 0.8601 0.3245 0.2917 0.040 Uiso 1 1 calc R
C2 C 0.9265(5) 0.3939(4) 0.1494(4) 0.0334(16) Uani 1 1 d D
H2A H 0.908(4) 0.401(3) 0.0986(14) 0.040 Uiso 1 1 d D
H2B H 1.0097(13) 0.411(3) 0.161(3) 0.040 Uiso 1 1 d D
C3 C 0.6719(5) 0.4196(4) 0.2047(4) 0.0281(15) Uani 1 1 d D
H3B H 0.632(4) 0.434(3) 0.2494(18) 0.034 Uiso 1 1 d D
H3A H 0.624(3) 0.426(3) 0.1589(17) 0.034 Uiso 1 1 d D
C4 C 0.4065(5) 0.2576(4) 0.1174(4) 0.053(2) Uani 1 1 d .
H4A H 0.3912 0.1912 0.1015 0.064 Uiso 1 1 calc R
H4B H 0.3833 0.2765 0.0724 0.064 Uiso 1 1 calc R
H4C H 0.3618 0.2891 0.1584 0.064 Uiso 1 1 calc R
C5 C 0.7342(6) -0.0067(4) 0.0745(5) 0.074(3) Uani 1 1 d .
H5A H 0.6713 -0.0278 0.0294 0.089 Uiso 1 1 calc R
H5B H 0.7157 -0.0279 0.1154 0.089 Uiso 1 1 calc R
H5C H 0.8071 -0.0314 0.0588 0.089 Uiso 1 1 calc R
C6 C 1.0372(5) 0.1918(4) 0.0012(4) 0.064(2) Uani 1 1 d .
H6A H 1.1220 0.2012 0.0160 0.077 Uiso 1 1 calc R
H6B H 1.0117 0.2143 -0.0415 0.077 Uiso 1 1 calc R
H6C H 1.0143 0.1263 -0.0160 0.077 Uiso 1 1 calc R
O7 O 0.8980(3) 0.7347(2) 0.3124(2) 0.0364(11) Uani 1 1 d .
C7 C 0.5719(5) 0.6932(4) 0.2652(4) 0.057(2) Uani 1 1 d .
H7A H 0.5487 0.7159 0.3167 0.068 Uiso 1 1 calc R
H7B H 0.5264 0.6360 0.2328 0.068 Uiso 1 1 calc R
H7C H 0.5576 0.7390 0.2403 0.068 Uiso 1 1 calc R
C8 C 1.0588(5) 0.7264(4) 0.4892(4) 0.062(2) Uani 1 1 d .
H8A H 1.0126 0.7620 0.5278 0.075 Uiso 1 1 calc R
H8B H 1.1184 0.7673 0.4839 0.075 Uiso 1 1 calc R
H8C H 1.0964 0.6791 0.5063 0.075 Uiso 1 1 calc R
C9 C 1.0771(5) 0.7076(4) 0.1734(4) 0.056(2) Uani 1 1 d .
H9A H 1.1459 0.7377 0.2121 0.068 Uiso 1 1 calc R
H9B H 1.0339 0.7533 0.1573 0.068 Uiso 1 1 calc R
H9C H 1.1013 0.6617 0.1280 0.068 Uiso 1 1 calc R
C10 C 0.9720(5) 0.1647(4) 0.2218(4) 0.054(2) Uani 1 1 d .
H10A H 0.9323 0.1046 0.2122 0.065 Uiso 1 1 calc R
H10B H 0.9631 0.2055 0.2747 0.065 Uiso 1 1 calc R
C11 C 1.1006(5) 0.1512(4) 0.2212(4) 0.0442(19) Uani 1 1 d .
C12 C 1.1671(5) 0.2449(4) 0.2421(4) 0.060(2) Uani 1 1 d .
H12A H 1.1453 0.2687 0.1999 0.072 Uiso 1 1 calc R
H12B H 1.2510 0.2373 0.2492 0.072 Uiso 1 1 calc R
H12C H 1.1472 0.2880 0.2905 0.072 Uiso 1 1 calc R
C13 C 1.1233(6) 0.0869(4) 0.1424(5) 0.073(3) Uani 1 1 d .
H13A H 1.0871 0.0258 0.1313 0.088 Uiso 1 1 calc R
H13B H 1.2073 0.0830 0.1435 0.088 Uiso 1 1 calc R
H13C H 1.0900 0.1104 0.1018 0.088 Uiso 1 1 calc R
C14 C 1.1440(6) 0.1117(5) 0.2835(5) 0.078(3) Uani 1 1 d .
H14A H 1.1290 0.1532 0.3341 0.093 Uiso 1 1 calc R
H14B H 1.2278 0.1044 0.2861 0.093 Uiso 1 1 calc R
H14C H 1.1033 0.0518 0.2708 0.093 Uiso 1 1 calc R
C15 C 0.7030(5) 0.1947(4) 0.2802(4) 0.0495(19) Uani 1 1 d .
H15A H 0.7580 0.2393 0.3233 0.059 Uiso 1 1 calc R
H15B H 0.7371 0.1343 0.2675 0.059 Uiso 1 1 calc R
C16 C 0.5902(5) 0.1881(4) 0.3089(4) 0.0406(17) Uani 1 1 d .
C17 C 0.5064(5) 0.1149(5) 0.2469(5) 0.072(2) Uani 1 1 d .
H17A H 0.4897 0.1307 0.1999 0.086 Uiso 1 1 calc R
H17B H 0.4339 0.1111 0.2663 0.086 Uiso 1 1 calc R
H17C H 0.5414 0.0556 0.2343 0.086 Uiso 1 1 calc R
C18 C 0.6216(5) 0.1624(5) 0.3807(4) 0.065(2) Uani 1 1 d .
H18A H 0.6566 0.1031 0.3665 0.078 Uiso 1 1 calc R
H18B H 0.5513 0.1583 0.4022 0.078 Uiso 1 1 calc R
H18C H 0.6774 0.2093 0.4197 0.078 Uiso 1 1 calc R
C19 C 0.5387(7) 0.2803(5) 0.3326(5) 0.085(3) Uani 1 1 d .
H19A H 0.5971 0.3267 0.3696 0.085 Uiso 1 1 calc R
H19B H 0.4712 0.2776 0.3573 0.085 Uiso 1 1 calc R
H19C H 0.5142 0.2966 0.2864 0.085 Uiso 1 1 calc R
C20 C 0.6913(6) 0.2602(5) 0.0137(4) 0.060(2) Uani 1 1 d .
H20A H 0.7639 0.2870 0.0065 0.072 Uiso 1 1 calc R
H20B H 0.6353 0.3087 0.0238 0.072 Uiso 1 1 calc R
C21 C 0.6413(6) 0.1823(4) -0.0625(4) 0.0464(18) Uani 1 1 d .
C22 C 0.6104(7) 0.2293(5) -0.1232(5) 0.092(3) Uani 1 1 d .
H22A H 0.6810 0.2594 -0.1283 0.092 Uiso 1 1 calc R
H22B H 0.5537 0.2750 -0.1061 0.092 Uiso 1 1 calc R
H22C H 0.5770 0.1831 -0.1738 0.092 Uiso 1 1 calc R
C23 C 0.7289(6) 0.1191(5) -0.0901(5) 0.092(3) Uani 1 1 d .
H23A H 0.7437 0.0812 -0.0577 0.092 Uiso 1 1 calc R
H23B H 0.8010 0.1537 -0.0869 0.092 Uiso 1 1 calc R
H23C H 0.7012 0.0797 -0.1444 0.092 Uiso 1 1 calc R
C24 C 0.5332(6) 0.1386(5) -0.0560(5) 0.096(3) Uani 1 1 d .
H24A H 0.4914 0.1029 -0.1082 0.096 Uiso 1 1 calc R
H24B H 0.4842 0.1858 -0.0289 0.096 Uiso 1 1 calc R
H24C H 0.5523 0.0978 -0.0265 0.115 Uiso 1 1 calc R
C25 C 0.7341(5) 0.5472(4) 0.1123(3) 0.0301(15) Uani 1 1 d .
H25A H 0.6540 0.5581 0.1234 0.036 Uiso 1 1 calc R
H25B H 0.7383 0.4801 0.0877 0.036 Uiso 1 1 calc R
C26 C 0.7519(5) 0.5898(4) 0.0533(4) 0.0344(16) Uani 1 1 d .
C27 C 0.6474(5) 0.5545(4) -0.0131(4) 0.0538(19) Uani 1 1 d .
H27A H 0.6460 0.4875 -0.0363 0.065 Uiso 1 1 calc R
H27B H 0.6542 0.5810 -0.0530 0.065 Uiso 1 1 calc R
H27C H 0.5754 0.5724 0.0075 0.065 Uiso 1 1 calc R
C28 C 0.8622(5) 0.5597(4) 0.0187(4) 0.053(2) Uani 1 1 d .
H28A H 0.9300 0.5771 0.0606 0.064 Uiso 1 1 calc R
H28B H 0.8711 0.5896 -0.0186 0.064 Uiso 1 1 calc R
H28C H 0.8561 0.4930 -0.0080 0.064 Uiso 1 1 calc R
C29 C 0.7544(5) 0.6941(4) 0.0885(4) 0.0485(19) Uani 1 1 d .
H29A H 0.6857 0.7122 0.1132 0.058 Uiso 1 1 calc R
H29B H 0.7540 0.7197 0.0472 0.058 Uiso 1 1 calc R
H29C H 0.8249 0.7174 0.1276 0.058 Uiso 1 1 calc R
C30 C 0.7124(4) 0.5675(4) 0.3839(4) 0.0349(16) Uani 1 1 d .
H30A H 0.7128 0.5004 0.3714 0.042 Uiso 1 1 calc R
H30B H 0.6353 0.5802 0.3600 0.042 Uiso 1 1 calc R
C31 C 0.7250(5) 0.6137(4) 0.4718(4) 0.0412(17) Uani 1 1 d .
C32 C 0.8303(5) 0.5832(4) 0.5127(4) 0.056(2) Uani 1 1 d .
H32A H 0.8208 0.5171 0.5013 0.067 Uiso 1 1 calc R
H32B H 0.8386 0.6159 0.5690 0.067 Uiso 1 1 calc R
H32C H 0.8999 0.5969 0.4942 0.067 Uiso 1 1 calc R
C33 C 0.6155(5) 0.5805(4) 0.4930(4) 0.057(2) Uani 1 1 d .
H33A H 0.5467 0.6032 0.4694 0.068 Uiso 1 1 calc R
H33B H 0.6208 0.6037 0.5498 0.068 Uiso 1 1 calc R
H33C H 0.6089 0.5133 0.4734 0.068 Uiso 1 1 calc R
C34 C 0.7258(6) 0.7198(4) 0.4969(4) 0.059(2) Uani 1 1 d .
H34A H 0.7986 0.7435 0.4887 0.071 Uiso 1 1 calc R
H34B H 0.7193 0.7464 0.5522 0.071 Uiso 1 1 calc R
H34C H 0.6599 0.7364 0.4657 0.071 Uiso 1 1 calc R
C35 C 1.1167(4) 0.5302(4) 0.3159(4) 0.0369(17) Uani 1 1 d .
H35A H 1.1040 0.4631 0.2887 0.044 Uiso 1 1 calc R
H35B H 1.1252 0.5423 0.3725 0.044 Uiso 1 1 calc R
C36 C 1.2311(5) 0.5607(4) 0.2999(4) 0.0395(17) Uani 1 1 d .
C37 C 1.2565(5) 0.6638(4) 0.3400(4) 0.052(2) Uani 1 1 d .
H37A H 1.1935 0.6957 0.3209 0.062 Uiso 1 1 calc R
H37B H 1.3301 0.6819 0.3286 0.062 Uiso 1 1 calc R
H37C H 1.2622 0.6801 0.3965 0.062 Uiso 1 1 calc R
C38 C 1.2333(5) 0.5290(4) 0.2127(4) 0.059(2) Uani 1 1 d .
H38A H 1.2257 0.4619 0.1905 0.071 Uiso 1 1 calc R
H38B H 1.3071 0.5509 0.2042 0.071 Uiso 1 1 calc R
H38C H 1.1686 0.5538 0.1873 0.071 Uiso 1 1 calc R
C39 C 1.3258(5) 0.5118(4) 0.3350(5) 0.070(2) Uani 1 1 d .
H39A H 1.3310 0.5340 0.3917 0.083 Uiso 1 1 calc R
H39B H 1.4008 0.5247 0.3221 0.083 Uiso 1 1 calc R
H39C H 1.3062 0.4456 0.3134 0.083 Uiso 1 1 calc R
C40 C 0.9428(6) 0.8302(4) 0.3381(5) 0.073(3) Uani 1 1 d .
H40A H 0.9902 0.8351 0.2999 0.088 Uiso 1 1 calc R
H40B H 0.9963 0.8437 0.3883 0.088 Uiso 1 1 calc R
C41 C 0.8609(7) 0.9027(4) 0.3489(5) 0.065(2) Uani 1 1 d .
C42 C 0.7797(8) 0.8940(5) 0.2745(5) 0.096(3) Uani 1 1 d .
H42A H 0.8252 0.8899 0.2336 0.096 Uiso 1 1 calc R
H42B H 0.7333 0.9478 0.2834 0.096 Uiso 1 1 calc R
H42C H 0.7278 0.8385 0.2583 0.096 Uiso 1 1 calc R
C43 C 0.9321(7) 0.9943(4) 0.3799(5) 0.086(3) Uani 1 1 d .
H43A H 0.9878 0.9979 0.4265 0.086 Uiso 1 1 calc R
H43B H 0.8800 1.0444 0.3934 0.086 Uiso 1 1 calc R
H43C H 0.9743 0.9993 0.3399 0.086 Uiso 1 1 calc R
C44 C 0.7858(7) 0.9000(5) 0.4094(5) 0.092(3) Uani 1 1 d .
H44A H 0.7328 0.8448 0.3875 0.092 Uiso 1 1 calc R
H44B H 0.7405 0.9545 0.4227 0.092 Uiso 1 1 calc R
H44C H 0.8364 0.8990 0.4565 0.092 Uiso 1 1 calc R
C45 C 0.6963(11) 1.0831(7) 0.6470(8) 0.178(6) Uani 1 1 d .
H45A H 0.7628 1.0919 0.6234 0.178 Uiso 1 1 calc R
H45B H 0.7206 1.0528 0.6845 0.178 Uiso 1 1 calc R
H45C H 0.6676 1.1428 0.6738 0.178 Uiso 1 1 calc R
C46 C 0.6136(11) 1.0323(13) 0.5925(10) 0.231(9) Uani 1 1 d DU
H46A H 0.5606 1.0200 0.6249 0.278 Uiso 1 1 calc R
H46B H 0.6531 0.9747 0.5734 0.278 Uiso 1 1 calc R
C47 C 0.5379(9) 1.0247(10) 0.5288(7) 0.144(5) Uani 1 1 d D
H47A H 0.4917 1.0778 0.5505 0.173 Uiso 1 1 calc R
H47B H 0.5894 1.0462 0.5002 0.173 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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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
C3 Mo1 C2 96.9(2) .
C3 Mo1 O2 165.39(18) .
C2 Mo1 O2 90.99(18) .
C3 Mo1 O3 90.20(19) .
C2 Mo1 O3 95.4(2) .
O2 Mo1 O3 76.79(14) .
C3 Mo1 O1 91.32(17) .
C2 Mo1 O1 164.68(19) .
O2 Mo1 O1 78.39(13) .
O3 Mo1 O1 71.57(15) .
C3 Mo1 Mo2 57.94(15) .
C2 Mo1 Mo2 57.39(16) .
O2 Mo1 Mo2 136.18(9) .
O3 Mo1 Mo2 130.42(10) .
O1 Mo1 Mo2 137.41(9) .
C3 Mo1 Zn1 50.24(15) .
C2 Mo1 Zn1 129.56(16) .
O2 Mo1 Zn1 115.56(9) .
O3 Mo1 Zn1 55.13(10) .
O1 Mo1 Zn1 49.32(9) .
Mo2 Mo1 Zn1 108.17(2) .
C3 Mo1 Zn3 133.82(17) .
C2 Mo1 Zn3 47.73(16) .
O2 Mo1 Zn3 47.35(10) .
O3 Mo1 Zn3 69.28(10) .
O1 Mo1 Zn3 118.08(9) .
Mo2 Mo1 Zn3 104.44(3) .
Zn1 Mo1 Zn3 124.29(3) .
C3 Mo1 Zn2 119.54(15) .
C2 Mo1 Zn2 118.74(16) .
O2 Mo1 Zn2 45.96(9) .
O3 Mo1 Zn2 43.16(10) .
O1 Mo1 Zn2 46.09(10) .
Mo2 Mo1 Zn2 173.45(3) .
Zn1 Mo1 Zn2 69.75(2) .
Zn3 Mo1 Zn2 72.74(2) .
C2 Mo2 C3 99.2(2) .
C2 Mo2 O4 89.86(19) .
C3 Mo2 O4 90.85(18) .
C2 Mo2 O6 90.59(19) .
C3 Mo2 O6 165.80(16) .
O4 Mo2 O6 78.88(13) .
C2 Mo2 Mo1 59.47(16) .
C3 Mo2 Mo1 59.16(14) .
O4 Mo2 Mo1 128.58(10) .
O6 Mo2 Mo1 135.04(8) .
C2 Mo2 O5 165.41(18) .
C3 Mo2 O5 93.06(18) .
O4 Mo2 O5 82.10(13) .
O6 Mo2 O5 75.96(12) .
Mo1 Mo2 O5 134.69(9) .
C2 Mo2 C1 94.4(2) .
C3 Mo2 C1 93.5(2) .
O4 Mo2 C1 173.38(17) .
O6 Mo2 C1 95.96(16) .
Mo1 Mo2 C1 58.04(13) .
O5 Mo2 C1 92.67(16) .
C2 Mo2 Zn4 131.34(17) .
C3 Mo2 Zn4 85.53(14) .
O4 Mo2 Zn4 41.50(9) .
O6 Mo2 Zn4 80.28(8) .
Mo1 Mo2 Zn4 144.58(3) .
O5 Mo2 Zn4 41.59(9) .
C1 Mo2 Zn4 133.91(13) .
C4 Zn1 O1 128.5(2) .
C4 Zn1 C3 131.5(2) .
O1 Zn1 C3 95.15(18) .
C4 Zn1 O3 122.8(2) .
O1 Zn1 O3 70.85(15) .
C3 Zn1 O3 87.60(17) .
C4 Zn1 Mo1 173.4(2) .
O1 Zn1 Mo1 52.67(9) .
C3 Zn1 Mo1 51.34(14) .
O3 Zn1 Mo1 50.71(10) .
C5 Zn2 O3 141.3(3) .
C5 Zn2 O2 123.4(2) .
O3 Zn2 O2 82.71(15) .
C5 Zn2 O1 129.5(2) .
O3 Zn2 O1 77.27(16) .
O2 Zn2 O1 82.29(14) .
C5 Zn2 Mo1 169.7(2) .
O3 Zn2 Mo1 48.39(12) .
O2 Zn2 Mo1 48.20(9) .
O1 Zn2 Mo1 48.85(9) .
C6 Zn3 O2 124.5(2) .
C6 Zn3 C2 138.3(3) .
O2 Zn3 C2 97.1(2) .
C6 Zn3 Mo1 164.9(2) .
O2 Zn3 Mo1 51.06(9) .
C2 Zn3 Mo1 50.56(17) .
C7 Zn4 O7 142.8(2) .
C7 Zn4 O5 118.1(2) .
O7 Zn4 O5 84.33(14) .
C7 Zn4 O4 123.0(2) .
O7 Zn4 O4 84.39(14) .
O5 Zn4 O4 87.76(14) .
C7 Zn4 Zn5 146.0(2) .
O7 Zn4 Zn5 42.43(11) .
O5 Zn4 Zn5 42.09(9) .
O4 Zn4 Zn5 87.83(10) .
C7 Zn4 Zn6 153.0(2) .
O7 Zn4 Zn6 42.71(10) .
O5 Zn4 Zn6 86.49(9) .
O4 Zn4 Zn6 41.74(10) .
Zn5 Zn4 Zn6 60.15(2) .
C7 Zn4 Mo2 127.08(19) .
O7 Zn4 Mo2 89.97(9) .
O5 Zn4 Mo2 45.45(10) .
O4 Zn4 Mo2 43.41(10) .
Zn5 Zn4 Mo2 64.16(2) .
Zn6 Zn4 Mo2 61.741(19) .
C8 Zn5 O5 138.1(2) .
C8 Zn5 O7 124.8(2) .
O5 Zn5 O7 84.31(14) .
C8 Zn5 O6 123.4(2) .
O5 Zn5 O6 84.69(13) .
O7 Zn5 O6 84.74(14) .
C8 Zn5 Zn4 149.12(19) .
O5 Zn5 Zn4 43.58(10) .
O7 Zn5 Zn4 40.92(10) .
O6 Zn5 Zn4 85.98(10) .
C8 Zn5 Zn6 133.9(2) .
O5 Zn5 Zn6 88.00(11) .
O7 Zn5 Zn6 43.29(10) .
O6 Zn5 Zn6 42.02(10) .
Zn4 Zn5 Zn6 60.77(2) .
C9 Zn6 O6 132.5(2) .
C9 Zn6 O4 136.4(2) .
O6 Zn6 O4 85.84(14) .
C9 Zn6 O7 116.3(2) .
O6 Zn6 O7 83.69(14) .
O4 Zn6 O7 82.57(14) .
C9 Zn6 Zn5 133.5(2) .
O6 Zn6 Zn5 42.20(10) .
O4 Zn6 Zn5 87.56(11) .
O7 Zn6 Zn5 42.05(10) .
C9 Zn6 Zn4 138.95(18) .
O6 Zn6 Zn4 84.74(9) .
O4 Zn6 Zn4 42.61(10) .
O7 Zn6 Zn4 40.02(10) .
Zn5 Zn6 Zn4 59.09(2) .
C15 O1 Zn1 136.5(3) .
C15 O1 Zn2 115.4(3) .
Zn1 O1 Zn2 99.85(18) .
C15 O1 Mo1 127.3(4) .
Zn1 O1 Mo1 78.01(12) .
Zn2 O1 Mo1 85.07(13) .
C10 O2 Zn3 134.6(3) .
C10 O2 Zn2 109.0(3) .
Zn3 O2 Zn2 108.34(19) .
C10 O2 Mo1 125.8(4) .
Zn3 O2 Mo1 81.59(13) .
Zn2 O2 Mo1 85.84(12) .
C20 O3 Zn2 142.9(4) .
C20 O3 Mo1 124.6(4) .
Zn2 O3 Mo1 88.45(17) .
C20 O3 Zn1 107.7(4) .
Zn2 O3 Zn1 96.55(17) .
Mo1 O3 Zn1 74.16(13) .
C25 O4 Zn6 131.1(3) .
C25 O4 Zn4 112.0(3) .
Zn6 O4 Zn4 95.65(15) .
C25 O4 Mo2 117.6(3) .
Zn6 O4 Mo2 98.04(15) .
Zn4 O4 Mo2 95.09(15) .
C30 O5 Zn5 133.5(3) .
C30 O5 Zn4 113.9(3) .
Zn5 O5 Zn4 94.33(14) .
C30 O5 Mo2 113.8(3) .
Zn5 O5 Mo2 99.95(14) .
Zn4 O5 Mo2 92.96(15) .
C35 O6 Zn6 132.7(3) .
C35 O6 Zn5 111.8(3) .
Zn6 O6 Zn5 95.78(13) .
C35 O6 Mo2 115.5(3) .
Zn6 O6 Mo2 95.89(14) .
Zn5 O6 Mo2 99.14(13) .
Zn3 C2 Mo2 143.3(3) .
Zn3 C2 Mo1 81.7(2) .
Mo2 C2 Mo1 63.14(18) .
Zn1 C3 Mo2 141.3(3) .
Zn1 C3 Mo1 78.42(18) .
Mo2 C3 Mo1 62.90(14) .
C40 O7 Zn4 134.2(3) .
C40 O7 Zn5 113.9(4) .
Zn4 O7 Zn5 96.65(15) .
C40 O7 Zn6 112.5(4) .
Zn4 O7 Zn6 97.27(16) .
Zn5 O7 Zn6 94.66(13) .
O2 C10 C11 117.1(6) .
C14 C11 C10 107.4(6) .
C14 C11 C13 109.8(5) .
C10 C11 C13 112.1(6) .
C14 C11 C12 108.5(6) .
C10 C11 C12 109.6(4) .
C13 C11 C12 109.4(6) .
O1 C15 C16 115.6(5) .
C19 C16 C15 109.9(5) .
C19 C16 C18 108.4(6) .
C15 C16 C18 106.2(5) .
C19 C16 C17 111.7(6) .
C15 C16 C17 110.3(6) .
C18 C16 C17 110.2(6) .
O3 C20 C21 115.1(6) .
C23 C21 C24 114.3(6) .
C23 C21 C20 111.3(6) .
C24 C21 C20 111.5(6) .
C23 C21 C22 106.1(6) .
C24 C21 C22 107.9(6) .
C20 C21 C22 105.1(6) .
O4 C25 C26 118.2(5) .
C25 C26 C29 111.0(5) .
C25 C26 C28 112.2(5) .
C29 C26 C28 110.4(5) .
C25 C26 C27 106.1(5) .
C29 C26 C27 109.2(5) .
C28 C26 C27 107.7(5) .
O5 C30 C31 116.4(5) .
C32 C31 C30 111.0(5) .
C32 C31 C33 108.8(5) .
C30 C31 C33 105.1(5) .
C32 C31 C34 112.2(5) .
C30 C31 C34 111.8(5) .
C33 C31 C34 107.7(5) .
O6 C35 C36 117.2(5) .
C35 C36 C37 110.9(5) .
C35 C36 C38 111.4(5) .
C37 C36 C38 112.3(6) .
C35 C36 C39 106.1(5) .
C37 C36 C39 108.7(5) .
C38 C36 C39 107.1(5) .
O7 C40 C41 119.3(5) .
C40 C41 C42 112.8(7) .
C40 C41 C43 107.5(6) .
C42 C41 C43 109.9(7) .
C40 C41 C44 110.1(7) .
C42 C41 C44 107.8(7) .
C43 C41 C44 108.7(7) .
C45 C46 C47 146.5(19) .
C47 C47 C46 149(2) 2_676
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 C3 2.188(5) .
Mo1 C2 2.190(6) .
Mo1 O2 2.206(3) .
Mo1 O3 2.208(4) .
Mo1 O1 2.231(4) .
Mo1 Mo2 2.2682(7) .
Mo1 Zn1 2.7442(8) .
Mo1 Zn3 2.8062(9) .
Mo1 Zn2 2.9520(8) .
Mo2 C2 2.142(6) .
Mo2 C3 2.159(5) .
Mo2 O4 2.196(4) .
Mo2 O6 2.267(3) .
Mo2 O5 2.271(3) .
Mo2 C1 2.334(5) .
Mo2 Zn4 3.1824(8) .
Zn1 C4 1.960(5) .
Zn1 O1 2.128(4) .
Zn1 C3 2.153(6) .
Zn1 O3 2.340(4) .
Zn2 C5 1.931(5) .
Zn2 O3 2.020(4) .
Zn2 O2 2.128(4) .
Zn2 O1 2.135(4) .
Zn3 C6 1.946(6) .
Zn3 O2 2.087(4) .
Zn3 C2 2.098(6) .
Zn4 C7 1.956(5) .
Zn4 O7 2.018(4) .
Zn4 O5 2.115(4) .
Zn4 O4 2.117(3) .
Zn4 Zn5 3.0599(10) .
Zn4 Zn6 3.1124(9) .
Zn5 C8 1.939(7) .
Zn5 O5 2.057(3) .
Zn5 O7 2.078(4) .
Zn5 O6 2.089(4) .
Zn5 Zn6 3.0932(11) .
Zn6 C9 1.975(6) .
Zn6 O6 2.081(4) .
Zn6 O4 2.082(3) .
Zn6 O7 2.128(4) .
O1 C15 1.434(7) .
O2 C10 1.426(7) .
O3 C20 1.427(7) .
O4 C25 1.448(6) .
O5 C30 1.456(6) .
O6 C35 1.457(6) .
O7 C40 1.462(6) .
C10 C11 1.517(7) .
C11 C14 1.516(9) .
C11 C13 1.522(9) .
C11 C12 1.545(8) .
C15 C16 1.512(8) .
C16 C19 1.509(7) .
C16 C18 1.514(9) .
C16 C17 1.517(8) .
C20 C21 1.532(9) .
C21 C23 1.450(8) .
C21 C24 1.473(8) .
C21 C22 1.547(9) .
C25 C26 1.507(8) .
C26 C29 1.525(7) .
C26 C28 1.532(7) .
C26 C27 1.535(8) .
C30 C31 1.520(8) .
C31 C32 1.508(8) .
C31 C33 1.534(8) .
C31 C34 1.556(7) .
C35 C36 1.522(7) .
C36 C37 1.523(7) .
C36 C38 1.525(9) .
C36 C39 1.534(8) .
C40 C41 1.465(8) .
C41 C42 1.510(10) .
C41 C43 1.526(9) .
C41 C44 1.542(9) .
C45 C46 1.306(15) .
C46 C47 1.329(13) .
C47 C47 1.28(2) 2_676
