#------------------------------------------------------------------------------
#$Date: 2016-03-21 19:11:46 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178839 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/93/4109383.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_4109383
loop_
_publ_author_name
'Qiang Li'
'Yongge Wei'
'Jian Hao'
'Yulin Zhu'
'Longsheng Wang'
_publ_contact_author_address
;
Department of Chemistry
Tsinghua University
Beijing 100084
P. R. China
;
_publ_contact_author_email       ygwei@pku.edu.cn
_publ_contact_author_name        'Dr Yongge Wei'
_publ_section_title
;
 Unexpected CC Bond Formation via Doubly Dehydrogenative Coupling of Two
 Saturated sp3 C-H Bonds Activated with a Polymolybdate
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5810
_journal_page_last               5811
_journal_paper_doi               10.1021/ja070600z
_journal_volume                  129
_journal_year                    2007
_chemical_formula_sum            'C35 H77 Mo6 N3 O18'
_chemical_formula_weight         1403.64
_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                99.53(3)
_cell_angle_beta                 93.10(3)
_cell_angle_gamma                96.14(3)
_cell_formula_units_Z            2
_cell_length_a                   12.123(2)
_cell_length_b                   12.451(3)
_cell_length_c                   17.383(4)
_cell_measurement_reflns_used    20427
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.03
_cell_volume                     2565.9(10)
_computing_cell_refinement       'Rigaku RAPID AUTO Ver2.30'
_computing_data_collection       'Rigaku RAPID AUTO Ver2.30'
_computing_data_reduction        'Rigaku RAPID AUTO Ver2.30'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean '100x100 micron'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       Oscillation
_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  0.0274
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            25367
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    1.488
_exptl_absorpt_correction_T_max  0.8902
_exptl_absorpt_correction_T_min  0.7551
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            'red brown'
_exptl_crystal_density_diffrn    1.817
_exptl_crystal_description       plate
_exptl_crystal_F_000             1408
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.425
_refine_diff_density_min         -0.890
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     559
_refine_ls_number_reflns         11619
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0469
_refine_ls_R_factor_gt           0.0334
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0430P)²+1.2568P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0856
_refine_ls_wR_factor_ref         0.0936
_reflns_number_gt                8849
_reflns_number_total             11619
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja070600zsi20070131_093528.cif
_cod_data_source_block           Mo12-Pr-Compound-1
_cod_original_cell_volume        2565.8(9)
_cod_database_code               4109383
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 0.15286(3) 0.07291(3) 0.346721(18) 0.04018(8) Uani 1 1 d .
Mo2 Mo 0.36850(2) 0.25327(3) 0.353178(19) 0.03877(8) Uani 1 1 d .
Mo3 Mo 0.12699(2) 0.29163(2) 0.271197(19) 0.03748(8) Uani 1 1 d .
Mo4 Mo 0.35679(2) 0.01158(2) 0.239680(18) 0.03424(8) Uani 1 1 d .
Mo5 Mo 0.11521(2) 0.04911(2) 0.158491(17) 0.03533(8) Uani 1 1 d .
Mo6 Mo 0.33312(2) 0.23284(3) 0.161796(19) 0.03937(8) Uani 1 1 d .
O1 O 0.24050(15) 0.15032(16) 0.25710(11) 0.0264(4) Uani 1 1 d .
O2 O 0.4616(2) 0.3296(3) 0.42131(19) 0.0651(8) Uani 1 1 d .
O3 O 0.0468(2) 0.3945(2) 0.28040(19) 0.0598(8) Uani 1 1 d .
O4 O 0.4380(2) -0.0910(2) 0.22916(17) 0.0534(7) Uani 1 1 d .
O5 O 0.0238(2) -0.0208(3) 0.08698(17) 0.0566(7) Uani 1 1 d .
O6 O 0.4022(3) 0.2887(3) 0.09407(19) 0.0662(9) Uani 1 1 d .
O7 O 0.0626(2) 0.0074(2) 0.25177(16) 0.0462(6) Uani 1 1 d .
O8 O 0.2605(2) -0.0269(2) 0.31834(15) 0.0444(6) Uani 1 1 d .
O9 O 0.0777(2) 0.2059(2) 0.34435(15) 0.0473(6) Uani 1 1 d .
O10 O 0.2725(2) 0.1724(2) 0.41096(14) 0.0452(6) Uani 1 1 d .
O11 O 0.43620(19) 0.1205(2) 0.32132(15) 0.0434(6) Uani 1 1 d .
O12 O 0.41894(19) 0.2939(2) 0.25644(16) 0.0444(6) Uani 1 1 d .
O13 O 0.2554(2) 0.3486(2) 0.34412(15) 0.0427(6) Uani 1 1 d .
O14 O 0.04843(18) 0.1849(2) 0.18886(15) 0.0443(6) Uani 1 1 d .
O15 O 0.2262(2) 0.3289(2) 0.19181(16) 0.0480(6) Uani 1 1 d .
O16 O 0.40561(18) 0.1000(2) 0.16649(14) 0.0408(6) Uani 1 1 d .
O17 O 0.22959(19) -0.04592(19) 0.16456(14) 0.0394(5) Uani 1 1 d .
O18 O 0.2152(2) 0.1341(2) 0.10298(14) 0.0420(6) Uani 1 1 d .
N1 N 0.0797(3) 0.0166(3) 0.4156(2) 0.0658(11) Uani 1 1 d .
N2 N 0.3232(2) 0.6716(2) 0.38546(17) 0.0374(6) Uani 1 1 d .
N3 N 0.7470(2) 0.1913(2) 0.07408(17) 0.0365(6) Uani 1 1 d .
C1 C 0.0048(7) -0.0276(6) 0.4671(4) 0.132(3) Uani 1 1 d .
C2 C -0.0498(7) -0.1379(5) 0.4345(4) 0.112(3) Uani 1 1 d .
H2A H -0.0938 -0.1646 0.4739 0.134 Uiso 1 1 calc R
H2B H 0.0072 -0.1862 0.4235 0.134 Uiso 1 1 calc R
C3 C -0.1243(6) -0.1456(6) 0.3609(6) 0.134(3) Uani 1 1 d .
H3A H -0.1559 -0.2203 0.3436 0.200 Uiso 1 1 calc R
H3B H -0.0814 -0.1212 0.3208 0.200 Uiso 1 1 calc R
H3C H -0.1828 -0.1002 0.3713 0.200 Uiso 1 1 calc R
C4 C 0.3265(3) 0.5912(3) 0.4431(2) 0.0401(8) Uani 1 1 d .
H4A H 0.3491 0.5234 0.4162 0.048 Uiso 1 1 calc R
H4B H 0.3832 0.6216 0.4849 0.048 Uiso 1 1 calc R
C5 C 0.2188(3) 0.5644(3) 0.4794(2) 0.0493(9) Uani 1 1 d .
H5A H 0.1620 0.5301 0.4387 0.059 Uiso 1 1 calc R
H5B H 0.1941 0.6314 0.5060 0.059 Uiso 1 1 calc R
C6 C 0.2353(4) 0.4869(4) 0.5375(3) 0.0618(12) Uani 1 1 d .
H6A H 0.2647 0.4223 0.5112 0.074 Uiso 1 1 calc R
H6B H 0.2897 0.5232 0.5793 0.074 Uiso 1 1 calc R
C7 C 0.1276(5) 0.4517(5) 0.5728(4) 0.098(2) Uani 1 1 d .
H7A H 0.1422 0.4038 0.6092 0.148 Uiso 1 1 calc R
H7B H 0.0741 0.4139 0.5319 0.148 Uiso 1 1 calc R
H7C H 0.0988 0.5153 0.5997 0.148 Uiso 1 1 calc R
C8 C 0.4372(3) 0.6876(3) 0.3550(2) 0.0458(9) Uani 1 1 d .
H8A H 0.4908 0.7119 0.3996 0.055 Uiso 1 1 calc R
H8B H 0.4381 0.7467 0.3249 0.055 Uiso 1 1 calc R
C9 C 0.4773(4) 0.5899(4) 0.3045(3) 0.0598(11) Uani 1 1 d .
H9A H 0.4777 0.5295 0.3333 0.072 Uiso 1 1 calc R
H9B H 0.4270 0.5661 0.2580 0.072 Uiso 1 1 calc R
C10 C 0.5920(4) 0.6209(5) 0.2815(3) 0.0761(15) Uani 1 1 d .
H10A H 0.6417 0.6430 0.3284 0.091 Uiso 1 1 calc R
H10B H 0.5912 0.6834 0.2549 0.091 Uiso 1 1 calc R
C11 C 0.6366(5) 0.5296(5) 0.2291(4) 0.0929(19) Uani 1 1 d .
H11A H 0.7099 0.5544 0.2161 0.139 Uiso 1 1 calc R
H11B H 0.5885 0.5080 0.1821 0.139 Uiso 1 1 calc R
H11C H 0.6399 0.4682 0.2557 0.139 Uiso 1 1 calc R
C12 C 0.2358(3) 0.6243(3) 0.3196(2) 0.0435(8) Uani 1 1 d .
H12A H 0.1642 0.6173 0.3417 0.052 Uiso 1 1 calc R
H12B H 0.2513 0.5509 0.2981 0.052 Uiso 1 1 calc R
C13 C 0.2257(4) 0.6879(4) 0.2527(2) 0.0575(11) Uani 1 1 d .
H13A H 0.2138 0.7628 0.2732 0.069 Uiso 1 1 calc R
H13B H 0.2945 0.6900 0.2266 0.069 Uiso 1 1 calc R
C14 C 0.1303(4) 0.6354(5) 0.1945(3) 0.0705(14) Uani 1 1 d .
H14A H 0.1378 0.6657 0.1469 0.085 Uiso 1 1 calc R
H14B H 0.1363 0.5575 0.1817 0.085 Uiso 1 1 calc R
C15 C 0.0169(5) 0.6496(8) 0.2213(4) 0.123(3) Uani 1 1 d .
H15A H -0.0383 0.6123 0.1814 0.184 Uiso 1 1 calc R
H15B H 0.0081 0.7263 0.2315 0.184 Uiso 1 1 calc R
H15C H 0.0079 0.6195 0.2683 0.184 Uiso 1 1 calc R
C16 C 0.2938(3) 0.7825(3) 0.4258(2) 0.0432(8) Uani 1 1 d .
H16A H 0.2957 0.8315 0.3878 0.052 Uiso 1 1 calc R
H16B H 0.2178 0.7722 0.4404 0.052 Uiso 1 1 calc R
C17 C 0.3665(3) 0.8398(3) 0.4983(2) 0.0426(8) Uani 1 1 d .
H17A H 0.3550 0.7995 0.5410 0.051 Uiso 1 1 calc R
H17B H 0.4443 0.8424 0.4875 0.051 Uiso 1 1 calc R
C18 C 0.3361(4) 0.9555(3) 0.5210(3) 0.0520(10) Uani 1 1 d .
H18A H 0.3502 0.9951 0.4783 0.062 Uiso 1 1 calc R
H18B H 0.2571 0.9515 0.5282 0.062 Uiso 1 1 calc R
C19 C 0.3992(4) 1.0195(4) 0.5948(3) 0.0589(11) Uani 1 1 d .
H19A H 0.3759 1.0915 0.6054 0.088 Uiso 1 1 calc R
H19B H 0.4775 1.0256 0.5879 0.088 Uiso 1 1 calc R
H19C H 0.3841 0.9821 0.6378 0.088 Uiso 1 1 calc R
C20 C 0.8541(3) 0.1901(3) 0.0320(2) 0.0375(7) Uani 1 1 d .
H20A H 0.8982 0.1386 0.0517 0.045 Uiso 1 1 calc R
H20B H 0.8347 0.1625 -0.0232 0.045 Uiso 1 1 calc R
C21 C 0.9261(3) 0.2988(3) 0.0393(2) 0.0445(8) Uani 1 1 d .
H21A H 0.9457 0.3286 0.0941 0.053 Uiso 1 1 calc R
H21B H 0.8852 0.3504 0.0169 0.053 Uiso 1 1 calc R
C22 C 1.0320(3) 0.2824(3) -0.0035(2) 0.0483(9) Uani 1 1 d .
H22A H 1.0697 0.2271 0.0170 0.058 Uiso 1 1 calc R
H22B H 1.0117 0.2558 -0.0586 0.058 Uiso 1 1 calc R
C23 C 1.1106(4) 0.3867(4) 0.0054(3) 0.0751(15) Uani 1 1 d .
H23A H 1.1756 0.3726 -0.0220 0.113 Uiso 1 1 calc R
H23B H 1.1319 0.4129 0.0598 0.113 Uiso 1 1 calc R
H23C H 1.0744 0.4412 -0.0161 0.113 Uiso 1 1 calc R
C24 C 0.7772(3) 0.2340(3) 0.1612(2) 0.0412(8) Uani 1 1 d .
H24A H 0.8385 0.1972 0.1780 0.049 Uiso 1 1 calc R
H24B H 0.8034 0.3117 0.1678 0.049 Uiso 1 1 calc R
C25 C 0.6831(3) 0.2187(4) 0.2148(2) 0.0520(10) Uani 1 1 d .
H25A H 0.6235 0.2604 0.2021 0.062 Uiso 1 1 calc R
H25B H 0.6533 0.1419 0.2074 0.062 Uiso 1 1 calc R
C26 C 0.7278(4) 0.2580(5) 0.2997(3) 0.0658(13) Uani 1 1 d .
H26A H 0.7665 0.3314 0.3046 0.079 Uiso 1 1 calc R
H26B H 0.6656 0.2620 0.3325 0.079 Uiso 1 1 calc R
C27 C 0.8060(4) 0.1846(5) 0.3291(3) 0.0829(17) Uani 1 1 d .
H27A H 0.8319 0.2140 0.3824 0.124 Uiso 1 1 calc R
H27B H 0.8682 0.1807 0.2973 0.124 Uiso 1 1 calc R
H27C H 0.7674 0.1124 0.3264 0.124 Uiso 1 1 calc R
C28 C 0.6865(3) 0.0745(3) 0.0592(2) 0.0452(8) Uani 1 1 d .
H28A H 0.6137 0.0762 0.0796 0.054 Uiso 1 1 calc R
H28B H 0.6754 0.0489 0.0032 0.054 Uiso 1 1 calc R
C29 C 0.7473(3) -0.0062(3) 0.0957(3) 0.0521(10) Uani 1 1 d .
H29A H 0.7730 0.0261 0.1492 0.063 Uiso 1 1 calc R
H29B H 0.8121 -0.0213 0.0671 0.063 Uiso 1 1 calc R
C30 C 0.6739(4) -0.1126(4) 0.0952(3) 0.0692(13) Uani 1 1 d .
H30A H 0.6064 -0.0967 0.1202 0.083 Uiso 1 1 calc R
H30B H 0.6529 -0.1474 0.0415 0.083 Uiso 1 1 calc R
C31 C 0.7307(5) -0.1906(4) 0.1370(4) 0.0916(18) Uani 1 1 d .
H31A H 0.6813 -0.2567 0.1352 0.137 Uiso 1 1 calc R
H31B H 0.7503 -0.1570 0.1905 0.137 Uiso 1 1 calc R
H31C H 0.7968 -0.2077 0.1119 0.137 Uiso 1 1 calc R
C32 C 0.6717(3) 0.2675(3) 0.0435(2) 0.0477(9) Uani 1 1 d .
H32A H 0.6041 0.2643 0.0708 0.057 Uiso 1 1 calc R
H32B H 0.7085 0.3419 0.0569 0.057 Uiso 1 1 calc R
C33 C 0.6395(3) 0.2443(4) -0.0433(2) 0.0572(11) Uani 1 1 d .
H33A H 0.5996 0.1712 -0.0577 0.069 Uiso 1 1 calc R
H33B H 0.7061 0.2471 -0.0719 0.069 Uiso 1 1 calc R
C34 C 0.5657(3) 0.3290(4) -0.0657(3) 0.0581(11) Uani 1 1 d .
H34A H 0.5377 0.3060 -0.1199 0.070 Uiso 1 1 calc R
H34B H 0.5022 0.3288 -0.0341 0.070 Uiso 1 1 calc R
C35 C 0.6219(5) 0.4431(5) -0.0558(4) 0.0851(17) Uani 1 1 d .
H35A H 0.5700 0.4904 -0.0707 0.128 Uiso 1 1 calc R
H35B H 0.6834 0.4450 -0.0883 0.128 Uiso 1 1 calc R
H35C H 0.6486 0.4675 -0.0021 0.128 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
N1 Mo1 O8 104.23(16) .
N1 Mo1 O7 100.91(16) .
O8 Mo1 O7 89.24(12) .
N1 Mo1 O10 102.74(16) .
O8 Mo1 O10 88.29(12) .
O7 Mo1 O10 156.11(10) .
N1 Mo1 O9 99.95(16) .
O8 Mo1 O9 155.80(10) .
O7 Mo1 O9 87.13(12) .
O10 Mo1 O9 85.46(12) .
N1 Mo1 O1 177.24(16) .
O8 Mo1 O1 78.40(9) .
O7 Mo1 O1 78.15(9) .
O10 Mo1 O1 78.07(9) .
O9 Mo1 O1 77.44(9) .
O2 Mo2 O10 104.33(14) .
O2 Mo2 O13 102.87(13) .
O10 Mo2 O13 88.67(11) .
O2 Mo2 O11 104.06(13) .
O10 Mo2 O11 87.84(11) .
O13 Mo2 O11 152.88(10) .
O2 Mo2 O12 102.62(14) .
O10 Mo2 O12 153.04(11) .
O13 Mo2 O12 86.21(11) .
O11 Mo2 O12 84.82(11) .
O2 Mo2 O1 178.77(13) .
O10 Mo2 O1 76.81(9) .
O13 Mo2 O1 76.62(9) .
O11 Mo2 O1 76.39(9) .
O12 Mo2 O1 76.26(9) .
O3 Mo3 O9 104.36(14) .
O3 Mo3 O14 103.31(13) .
O9 Mo3 O14 89.67(12) .
O3 Mo3 O13 103.73(13) .
O9 Mo3 O13 87.53(12) .
O14 Mo3 O13 152.66(10) .
O3 Mo3 O15 102.55(13) .
O9 Mo3 O15 153.02(10) .
O14 Mo3 O15 86.04(12) .
O13 Mo3 O15 84.25(12) .
O3 Mo3 O1 179.00(12) .
O9 Mo3 O1 76.62(9) .
O14 Mo3 O1 76.85(9) .
O13 Mo3 O1 76.04(9) .
O15 Mo3 O1 76.47(9) .
O4 Mo4 O16 104.28(13) .
O4 Mo4 O11 103.89(12) .
O16 Mo4 O11 88.32(11) .
O4 Mo4 O8 102.52(13) .
O16 Mo4 O8 153.15(10) .
O11 Mo4 O8 86.77(11) .
O4 Mo4 O17 103.03(12) .
O16 Mo4 O17 86.75(11) .
O11 Mo4 O17 153.03(10) .
O8 Mo4 O17 85.78(11) .
O4 Mo4 O1 177.98(11) .
O16 Mo4 O1 77.71(8) .
O11 Mo4 O1 76.36(9) .
O8 Mo4 O1 75.48(9) .
O17 Mo4 O1 76.68(9) .
O5 Mo5 O7 104.44(13) .
O5 Mo5 O18 102.95(13) .
O7 Mo5 O18 152.53(11) .
O5 Mo5 O17 103.91(13) .
O7 Mo5 O17 88.34(11) .
O18 Mo5 O17 87.19(11) .
O5 Mo5 O14 102.37(13) .
O7 Mo5 O14 86.22(12) .
O18 Mo5 O14 85.89(11) .
O17 Mo5 O14 153.69(10) .
O5 Mo5 O1 178.53(12) .
O7 Mo5 O1 76.14(9) .
O18 Mo5 O1 76.43(9) .
O17 Mo5 O1 77.42(9) .
O14 Mo5 O1 76.28(9) .
O6 Mo6 O15 104.76(14) .
O6 Mo6 O12 103.28(14) .
O15 Mo6 O12 88.61(12) .
O6 Mo6 O18 104.40(14) .
O15 Mo6 O18 87.82(12) .
O12 Mo6 O18 152.09(10) .
O6 Mo6 O16 102.38(13) .
O15 Mo6 O16 152.85(10) .
O12 Mo6 O16 85.98(11) .
O18 Mo6 O16 84.69(11) .
O6 Mo6 O1 178.14(12) .
O15 Mo6 O1 77.07(9) .
O12 Mo6 O1 76.31(9) .
O18 Mo6 O1 75.91(9) .
O16 Mo6 O1 75.80(8) .
Mo1 O1 Mo2 90.84(7) .
Mo1 O1 Mo5 90.68(7) .
Mo2 O1 Mo5 178.48(9) .
Mo1 O1 Mo4 91.04(7) .
Mo2 O1 Mo4 89.99(7) .
Mo5 O1 Mo4 89.82(7) .
Mo1 O1 Mo3 90.87(7) .
Mo2 O1 Mo3 90.09(7) .
Mo5 O1 Mo3 90.04(7) .
Mo4 O1 Mo3 178.08(9) .
Mo1 O1 Mo6 179.82(11) .
Mo2 O1 Mo6 89.24(7) .
Mo5 O1 Mo6 89.25(7) .
Mo4 O1 Mo6 89.12(7) .
Mo3 O1 Mo6 88.97(7) .
Mo5 O7 Mo1 114.95(11) .
Mo1 O8 Mo4 115.08(11) .
Mo3 O9 Mo1 115.02(11) .
Mo2 O10 Mo1 114.28(12) .
Mo4 O11 Mo2 117.24(12) .
Mo6 O12 Mo2 118.09(11) .
Mo2 O13 Mo3 117.19(12) .
Mo3 O14 Mo5 116.81(12) .
Mo6 O15 Mo3 117.49(12) .
Mo4 O16 Mo6 117.34(11) .
Mo5 O17 Mo4 116.02(12) .
Mo6 O18 Mo5 118.41(12) .
C1 N1 Mo1 171.9(5) .
C8 N2 C12 111.1(3) .
C8 N2 C16 108.9(3) .
C12 N2 C16 109.1(3) .
C8 N2 C4 108.2(3) .
C12 N2 C4 108.7(2) .
C16 N2 C4 110.8(3) .
C32 N3 C20 110.9(3) .
C32 N3 C24 108.1(3) .
C20 N3 C24 108.5(2) .
C32 N3 C28 109.0(3) .
C20 N3 C28 108.2(3) .
C24 N3 C28 112.1(3) .
C1 C1 N1 119.0(7) 2_556
C1 C1 C2 127.7(7) 2_556
N1 C1 C2 113.2(4) .
C1 C2 C3 115.2(7) .
C5 C4 N2 115.8(3) .
C4 C5 C6 110.1(3) .
C7 C6 C5 112.5(4) .
N2 C8 C9 117.6(3) .
C10 C9 C8 109.8(4) .
C9 C10 C11 113.3(5) .
N2 C12 C13 116.9(3) .
C14 C13 C12 110.8(3) .
C15 C14 C13 115.3(5) .
C17 C16 N2 117.4(3) .
C18 C17 C16 109.0(3) .
C19 C18 C17 114.1(3) .
C21 C20 N3 116.3(3) .
C20 C21 C22 109.6(3) .
C23 C22 C21 112.4(4) .
C25 C24 N3 115.5(3) .
C26 C25 C24 109.3(3) .
C27 C26 C25 113.4(4) .
C29 C28 N3 113.9(3) .
C28 C29 C30 111.8(3) .
C31 C30 C29 112.3(4) .
C33 C32 N3 116.4(3) .
C32 C33 C34 110.5(4) .
C35 C34 C33 114.9(4) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 N1 1.724(3) .
Mo1 O8 1.925(3) .
Mo1 O7 1.938(3) .
Mo1 O10 1.966(3) .
Mo1 O9 1.979(3) .
Mo1 O1 2.2229(19) .
Mo2 O2 1.683(3) .
Mo2 O10 1.895(3) .
Mo2 O13 1.923(2) .
Mo2 O11 1.936(3) .
Mo2 O12 1.945(3) .
Mo2 O1 2.329(2) .
Mo3 O3 1.681(3) .
Mo3 O9 1.873(3) .
Mo3 O14 1.917(3) .
Mo3 O13 1.945(3) .
Mo3 O15 1.959(3) .
Mo3 O1 2.337(2) .
Mo4 O4 1.687(3) .
Mo4 O16 1.894(2) .
Mo4 O11 1.928(3) .
Mo4 O8 1.931(2) .
Mo4 O17 1.957(2) .
Mo4 O1 2.336(2) .
Mo5 O5 1.678(3) .
Mo5 O7 1.904(3) .
Mo5 O18 1.926(2) .
Mo5 O17 1.926(2) .
Mo5 O14 1.958(3) .
Mo5 O1 2.330(2) .
Mo6 O6 1.680(3) .
Mo6 O15 1.892(3) .
Mo6 O12 1.897(3) .
Mo6 O18 1.910(3) .
Mo6 O16 1.965(2) .
Mo6 O1 2.3619(19) .
N1 C1 1.440(6) .
N2 C8 1.512(5) .
N2 C12 1.513(4) .
N2 C16 1.529(4) .
N2 C4 1.531(4) .
N3 C32 1.522(4) .
N3 C20 1.525(4) .
N3 C24 1.530(4) .
N3 C28 1.532(5) .
C1 C1 1.250(11) 2_556
C1 C2 1.467(8) .
C2 C3 1.509(10) .
C4 C5 1.508(5) .
C5 C6 1.528(5) .
C6 C7 1.525(7) .
C8 C9 1.519(6) .
C9 C10 1.497(6) .
C10 C11 1.501(7) .
C12 C13 1.519(5) .
C13 C14 1.511(6) .
C14 C15 1.494(7) .
C16 C17 1.523(5) .
C17 C18 1.519(5) .
C18 C19 1.513(6) .
C20 C21 1.512(5) .
C21 C22 1.534(5) .
C22 C23 1.507(6) .
C24 C25 1.529(5) .
C25 C26 1.526(6) .
C26 C27 1.511(7) .
C28 C29 1.508(5) .
C29 C30 1.514(5) .
C30 C31 1.505(7) .
C32 C33 1.510(6) .
C33 C34 1.537(6) .
C34 C35 1.487(7) .
