 
data_s92
 
_audit_creation_method            SHELXL-97
_chemical_name_systematic
;
 ?
;
_chemical_name_common             ?
_chemical_melting_point           ?
_chemical_formula_moiety          'C29 H46 B Mo N7 O3'
_chemical_formula_sum
 'C29 H46 B Mo N7 O3'
_chemical_formula_weight          647.48
 
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'
 'B'  'B'   0.0013   0.0007
 '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'
 
_symmetry_cell_setting            Monoclinic
_symmetry_space_group_name_H-M    P2(1)/c
_symmetry_space_group_name_hall   '-P 2ybc'
 
loop_
 _symmetry_equiv_pos_as_xyz
 'x, y, z'
 '-x, y+1/2, -z+1/2'
 '-x, -y, -z'
 'x, -y-1/2, z-1/2'
 
_cell_length_a                    20.314(7)
_cell_length_b                    17.215(7)
_cell_length_c                    20.601(7)
_cell_angle_alpha                 90.00
_cell_angle_beta                  116.05(3)
_cell_angle_gamma                 90.00
_cell_volume                      6472(4)
_cell_formula_units_Z             8
_cell_measurement_temperature     120(2)
_cell_measurement_reflns_used     ?
_cell_measurement_theta_min       ?
_cell_measurement_theta_max       ?
 
_exptl_crystal_description        unk
_exptl_crystal_colour             unk
_exptl_crystal_size_max           0.2
_exptl_crystal_size_mid           0.2
_exptl_crystal_size_min           0.2
_exptl_crystal_density_meas       ?
_exptl_crystal_density_diffrn     1.329
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000              2720
_exptl_absorpt_coefficient_mu     0.445
_exptl_absorpt_correction_type    none
_exptl_absorpt_correction_T_min   ?
_exptl_absorpt_correction_T_max   ?
_exptl_absorpt_process_details    ?
 
_exptl_special_details
;
 ?
;
 
_diffrn_ambient_temperature       120(2)
_diffrn_radiation_wavelength      0.71069
_diffrn_radiation_type            MoK\a
_diffrn_radiation_source         'rotating anode generator'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Delft instruments FAST area detector'
_diffrn_measurement_method
 'Intensity measurements as described by Darr, Drake, Hursthouse & Malik (1993)'
_diffrn_standards_number         'None'
_diffrn_standards_interval_count 'N/A'
_diffrn_standards_interval_time  'N/A'
_diffrn_standards_decay_%        'N/A'
_diffrn_reflns_number             9595
_diffrn_reflns_av_R_equivalents   0.7196
_diffrn_reflns_av_sigmaI/netI     0.2100
_diffrn_reflns_limit_h_min        -22
_diffrn_reflns_limit_h_max        20
_diffrn_reflns_limit_k_min        0
_diffrn_reflns_limit_k_max        19
_diffrn_reflns_limit_l_min        0
_diffrn_reflns_limit_l_max        23
_diffrn_reflns_theta_min          3.02
_diffrn_reflns_theta_max          25.02
_reflns_number_total              8887
_reflns_number_gt                 4244
_reflns_threshold_expression      >2σ(I)
 
_computing_data_collection        'MADNES (Pflugrath & Messerschmidt, 1989)'
_computing_cell_refinement        REFINE
_computing_data_reduction         'ABSURD (Karaulov, 1992)'
_computing_structure_solution     'SIR92 (Altomare, Cascarano, Giacovazzo & Guaglitardi, 1993)'
_computing_structure_refinement   'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material   SHELXL97
 
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
 
_refine_ls_structure_factor_coef  Fsqd
_refine_ls_matrix_type            full
_refine_ls_weighting_scheme       calc
_refine_ls_weighting_details
 'calc w=1/[σ²(Fo²)+(0.0385P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary      direct
_atom_sites_solution_secondary    difmap
_atom_sites_solution_hydrogens    geom
_refine_ls_hydrogen_treatment     constr
_refine_ls_extinction_method      none
_refine_ls_extinction_coef        ?
_refine_ls_number_reflns          8887
_refine_ls_number_parameters      718
_refine_ls_number_restraints      0
_refine_ls_R_factor_all           0.1204
_refine_ls_R_factor_gt            0.0520
_refine_ls_wR_factor_ref          0.1228
_refine_ls_wR_factor_gt           0.1087
_refine_ls_goodness_of_fit_ref    0.832
_refine_ls_restrained_S_all       0.832
_refine_ls_shift/su_max           0.001
_refine_ls_shift/su_mean          0.000
 
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 0.44219(3) 0.66233(4) 0.27496(3) 0.01786(18) Uani 1 1 d . . .
Mo2 Mo 0.92815(3) 0.84073(4) 0.75804(3) 0.02043(19) Uani 1 1 d . . .
B1 B 0.5501(4) 0.7426(5) 0.2120(4) 0.019(2) Uani 1 1 d . . .
H1 H 0.5829 0.7668 0.1930 0.022 Uiso 1 1 calc R . .
B2 B 1.0586(4) 0.7607(5) 0.7267(4) 0.0146(19) Uani 1 1 d . . .
H2 H 1.0982 0.7365 0.7171 0.017 Uiso 1 1 calc R . .
O1 O 0.3362(2) 0.7374(3) 0.3285(3) 0.0398(10) Uani 1 1 d . . .
O2 O 0.3192(2) 0.5486(3) 0.1858(3) 0.0348(14) Uani 1 1 d . . .
O3 O 0.4937(3) 0.5602(3) 0.4138(3) 0.0456(16) Uani 1 1 d . . .
O4 O 0.9440(2) 0.9426(3) 0.8897(3) 0.0358(14) Uani 1 1 d . . .
O5 O 0.8092(2) 0.9528(3) 0.6560(3) 0.0378(15) Uani 1 1 d . . .
O6 O 0.8039(3) 0.7609(3) 0.7798(3) 0.0398(10) Uani 1 1 d . . .
N2 N 0.4687(2) 0.7691(3) 0.1647(3) 0.0163(14) Uani 1 1 d . . .
N3 N 0.4145(3) 0.7377(3) 0.1795(3) 0.0180(14) Uani 1 1 d . . .
N4 N 0.5185(2) 0.6078(3) 0.2375(3) 0.0167(14) Uani 1 1 d . . .
N5 N 0.5539(2) 0.6550(3) 0.2084(3) 0.0145(13) Uani 1 1 d . . .
N6 N 0.5320(3) 0.7470(3) 0.3262(3) 0.0183(14) Uani 1 1 d . . .
N7 N 0.5727(2) 0.7699(3) 0.2900(3) 0.0175(14) Uani 1 1 d . . .
N9 N 0.9200(2) 0.7644(3) 0.6685(3) 0.0181(14) Uani 1 1 d . . .
N10 N 0.9827(2) 0.7359(3) 0.6669(3) 0.0156(14) Uani 1 1 d . . .
N11 N 1.0195(2) 0.8962(3) 0.7433(3) 0.0150(14) Uani 1 1 d . . .
N12 N 1.0644(2) 0.8499(3) 0.7250(2) 0.0129(13) Uani 1 1 d . . .
N13 N 1.0134(2) 0.7559(3) 0.8223(3) 0.0153(14) Uani 1 1 d . . .
N14 N 1.0660(3) 0.7340(3) 0.8004(3) 0.0162(14) Uani 1 1 d . . .
N15 N 0.3774(3) 0.7107(4) 0.3077(3) 0.0370(18) Uani 1 1 d . . .
N16 N 0.8521(3) 0.7907(4) 0.7716(3) 0.041(2) Uani 1 1 d . . .
C1 C 0.4399(3) 0.8190(4) 0.1089(3) 0.0230(19) Uani 1 1 d . . .
C2 C 0.3648(3) 0.8233(4) 0.0870(3) 0.0269(19) Uani 1 1 d . . .
C3 C 0.3526(3) 0.7698(4) 0.1317(4) 0.0250(19) Uani 1 1 d . . .
C4 C 0.2796(3) 0.7476(4) 0.1294(4) 0.034(2) Uani 1 1 d . . .
H4A H 0.2873 0.7092 0.1673 0.051 Uiso 1 1 calc R . .
H4B H 0.2481 0.7253 0.0821 0.051 Uiso 1 1 calc R . .
H4C H 0.2561 0.7939 0.1375 0.051 Uiso 1 1 calc R . .
C5 C 0.4868(3) 0.8592(4) 0.0796(3) 0.030(2) Uani 1 1 d . . .
H5A H 0.5378 0.8423 0.1066 0.046 Uiso 1 1 calc R . .
H5B H 0.4838 0.9155 0.0846 0.046 Uiso 1 1 calc R . .
H5C H 0.4695 0.8460 0.0284 0.046 Uiso 1 1 calc R . .
C6 C 0.3087(3) 0.8765(4) 0.0310(4) 0.040(2) Uani 1 1 d . . .
H6A H 0.2794 0.9019 0.0527 0.048 Uiso 1 1 calc R . .
H6B H 0.3349 0.9178 0.0182 0.048 Uiso 1 1 calc R . .
C7 C 0.2579(4) 0.8353(5) -0.0365(3) 0.043(2) Uani 1 1 d . . .
H7A H 0.2391 0.7874 -0.0239 0.052 Uiso 1 1 calc R . .
H7B H 0.2847 0.8203 -0.0648 0.052 Uiso 1 1 calc R . .
C8 C 0.1921(4) 0.8905(5) -0.0830(4) 0.057(3) Uani 1 1 d . . .
H8A H 0.2120 0.9415 -0.0878 0.068 Uiso 1 1 calc R . .
H8B H 0.1657 0.8682 -0.1320 0.068 Uiso 1 1 calc R . .
C9 C 0.1386(4) 0.9028(5) -0.0518(4) 0.046(2) Uani 1 1 d . . .
H9A H 0.0995 0.9378 -0.0832 0.069 Uiso 1 1 calc R . .
H9B H 0.1639 0.9257 -0.0036 0.069 Uiso 1 1 calc R . .
H9C H 0.1173 0.8527 -0.0484 0.069 Uiso 1 1 calc R . .
C10 C 0.5871(3) 0.6087(4) 0.1779(3) 0.0183(17) Uani 1 1 d . . .
C11 C 0.5730(3) 0.5313(4) 0.1882(3) 0.0214(18) Uani 1 1 d . . .
C12 C 0.5328(3) 0.5344(4) 0.2265(3) 0.0180(18) Uani 1 1 d . . .
C13 C 0.6311(3) 0.6419(4) 0.1417(3) 0.0234(18) Uani 1 1 d . . .
H13A H 0.6298 0.6988 0.1432 0.035 Uiso 1 1 calc R . .
H13B H 0.6103 0.6245 0.0914 0.035 Uiso 1 1 calc R . .
H13C H 0.6820 0.6241 0.1671 0.035 Uiso 1 1 calc R . .
C14 C 0.5069(3) 0.4659(4) 0.2559(3) 0.0213(18) Uani 1 1 d . . .
H14A H 0.4792 0.4850 0.2813 0.032 Uiso 1 1 calc R . .
H14B H 0.5495 0.4362 0.2894 0.032 Uiso 1 1 calc R . .
H14C H 0.4755 0.4323 0.2158 0.032 Uiso 1 1 calc R . .
C15 C 0.5976(3) 0.4616(4) 0.1609(4) 0.0244(18) Uani 1 1 d . . .
H15A H 0.5854 0.4697 0.1093 0.029 Uiso 1 1 calc R . .
H15B H 0.5699 0.4157 0.1641 0.029 Uiso 1 1 calc R . .
C16 C 0.6810(4) 0.4440(5) 0.2029(4) 0.041(2) Uani 1 1 d . . .
H16A H 0.6923 0.3968 0.1822 0.049 Uiso 1 1 calc R . .
H16B H 0.7088 0.4877 0.1955 0.049 Uiso 1 1 calc R . .
C17 C 0.7062(3) 0.4324(5) 0.2810(4) 0.043(2) Uani 1 1 d . . .
H17A H 0.6805 0.3870 0.2888 0.051 Uiso 1 1 calc R . .
H17B H 0.6933 0.4786 0.3016 0.051 Uiso 1 1 calc R . .
C18 C 0.7885(3) 0.4190(5) 0.3204(4) 0.047(3) Uani 1 1 d . . .
H18A H 0.8029 0.4110 0.3719 0.071 Uiso 1 1 calc R . .
H18B H 0.8142 0.4645 0.3141 0.071 Uiso 1 1 calc R . .
H18C H 0.8014 0.3730 0.3005 0.071 Uiso 1 1 calc R . .
C19 C 0.6247(3) 0.8211(4) 0.3321(3) 0.0181(18) Uani 1 1 d . . .
C20 C 0.6171(3) 0.8333(4) 0.3943(3) 0.0148(16) Uani 1 1 d . . .
C21 C 0.5610(3) 0.7882(4) 0.3889(3) 0.0189(18) Uani 1 1 d . . .
C22 C 0.5306(4) 0.7759(4) 0.4439(3) 0.030(2) Uani 1 1 d . . .
H22A H 0.4893 0.7395 0.4242 0.045 Uiso 1 1 calc R . .
H22B H 0.5138 0.8257 0.4543 0.045 Uiso 1 1 calc R . .
H22C H 0.5690 0.7545 0.4886 0.045 Uiso 1 1 calc R . .
C23 C 0.6789(3) 0.8552(4) 0.3082(4) 0.0232(18) Uani 1 1 d . . .
H23A H 0.6698 0.8339 0.2609 0.035 Uiso 1 1 calc R . .
H23B H 0.7288 0.8422 0.3435 0.035 Uiso 1 1 calc R . .
H23C H 0.6732 0.9118 0.3046 0.035 Uiso 1 1 calc R . .
C24 C 0.6575(3) 0.8925(4) 0.4526(3) 0.0258(19) Uani 1 1 d . . .
H24A H 0.6648 0.8708 0.4999 0.031 Uiso 1 1 calc R . .
H24B H 0.7065 0.9015 0.4546 0.031 Uiso 1 1 calc R . .
C25 C 0.6183(3) 0.9694(4) 0.4415(3) 0.0201(17) Uani 1 1 d . . .
H25A H 0.5706 0.9604 0.4424 0.024 Uiso 1 1 calc R . .
H25B H 0.6079 0.9890 0.3928 0.024 Uiso 1 1 calc R . .
C26 C 0.6591(3) 1.0322(4) 0.4964(3) 0.0254(18) Uani 1 1 d . . .
H26A H 0.6705 1.0127 0.5454 0.030 Uiso 1 1 calc R . .
H26B H 0.7061 1.0429 0.4946 0.030 Uiso 1 1 calc R . .
C27 C 0.6165(4) 1.1074(4) 0.4839(4) 0.034(2) Uani 1 1 d . . .
H27A H 0.6459 1.1456 0.5205 0.051 Uiso 1 1 calc R . .
H27B H 0.5707 1.0977 0.4876 0.051 Uiso 1 1 calc R . .
H27C H 0.6054 1.1274 0.4357 0.051 Uiso 1 1 calc R . .
C28 C 0.9649(3) 0.6875(4) 0.6096(3) 0.0194(18) Uani 1 1 d . . .
C29 C 0.8885(3) 0.6823(4) 0.5745(3) 0.0183(17) Uani 1 1 d . . .
C30 C 0.8643(3) 0.7309(4) 0.6124(4) 0.0228(18) Uani 1 1 d . . .
C31 C 1.0214(3) 0.6480(4) 0.5940(3) 0.0229(18) Uani 1 1 d . . .
H31A H 1.0702 0.6646 0.6292 0.034 Uiso 1 1 calc R . .
H31B H 1.0144 0.6617 0.5452 0.034 Uiso 1 1 calc R . .
H31C H 1.0168 0.5916 0.5972 0.034 Uiso 1 1 calc R . .
C32 C 0.7857(3) 0.7487(5) 0.5973(4) 0.034(2) Uani 1 1 d . . .
H32A H 0.7854 0.7845 0.6341 0.051 Uiso 1 1 calc R . .
H32B H 0.7607 0.7004 0.5985 0.051 Uiso 1 1 calc R . .
H32C H 0.7603 0.7727 0.5495 0.051 Uiso 1 1 calc R . .
C33 C 0.8425(3) 0.6327(4) 0.5099(3) 0.0235(18) Uani 1 1 d . . .
H33A H 0.8072 0.6024 0.5210 0.028 Uiso 1 1 calc R . .
H33B H 0.8747 0.5953 0.5011 0.028 Uiso 1 1 calc R . .
C34 C 0.7999(3) 0.6803(4) 0.4409(3) 0.030(2) Uani 1 1 d . . .
H34A H 0.8348 0.7026 0.4243 0.036 Uiso 1 1 calc R . .
H34B H 0.7745 0.7238 0.4518 0.036 Uiso 1 1 calc R . .
C35 C 0.7436(3) 0.6305(5) 0.3805(4) 0.037(2) Uani 1 1 d . . .
H35A H 0.7683 0.5841 0.3731 0.044 Uiso 1 1 calc R . .
H35B H 0.7231 0.6606 0.3350 0.044 Uiso 1 1 calc R . .
C36 C 0.6805(3) 0.6042(5) 0.3982(4) 0.038(2) Uani 1 1 d . . .
H36A H 0.6458 0.5723 0.3586 0.057 Uiso 1 1 calc R . .
H36B H 0.6551 0.6500 0.4044 0.057 Uiso 1 1 calc R . .
H36C H 0.7005 0.5737 0.4430 0.057 Uiso 1 1 calc R . .
C37 C 1.0418(4) 0.9703(4) 0.7406(3) 0.0198(18) Uani 1 1 d . . .
C38 C 1.0973(3) 0.9727(4) 0.7213(4) 0.0204(18) Uani 1 1 d . . .
C39 C 1.1116(3) 0.8966(4) 0.7120(4) 0.0190(17) Uani 1 1 d . . .
C40 C 1.1691(3) 0.8605(4) 0.6913(4) 0.0271(19) Uani 1 1 d . . .
H40A H 1.1643 0.8038 0.6897 0.041 Uiso 1 1 calc R . .
H40B H 1.2183 0.8751 0.7272 0.041 Uiso 1 1 calc R . .
H40C H 1.1613 0.8797 0.6436 0.041 Uiso 1 1 calc R . .
C41 C 1.0057(3) 1.0367(4) 0.7597(4) 0.027(2) Uani 1 1 d . . .
H41A H 0.9669 1.0166 0.7712 0.040 Uiso 1 1 calc R . .
H41B H 0.9845 1.0725 0.7187 0.040 Uiso 1 1 calc R . .
H41C H 1.0422 1.0642 0.8018 0.040 Uiso 1 1 calc R . .
C42 C 1.1395(3) 1.0440(4) 0.7169(4) 0.0289(19) Uani 1 1 d . . .
H42A H 1.1619 1.0322 0.6840 0.035 Uiso 1 1 calc R . .
H42B H 1.1042 1.0869 0.6949 0.035 Uiso 1 1 calc R . .
C43 C 1.1995(3) 1.0725(4) 0.7884(4) 0.034(2) Uani 1 1 d . . .
H43A H 1.2151 1.1250 0.7810 0.041 Uiso 1 1 calc R . .
H43B H 1.1788 1.0775 0.8237 0.041 Uiso 1 1 calc R . .
C44 C 1.2654(3) 1.0214(5) 0.8200(4) 0.038(2) Uani 1 1 d . . .
H44A H 1.2872 1.0172 0.7856 0.045 Uiso 1 1 calc R . .
H44B H 1.2503 0.9687 0.8273 0.045 Uiso 1 1 calc R . .
C45 C 1.3231(4) 1.0522(5) 0.8920(4) 0.055(3) Uani 1 1 d . . .
H45A H 1.3653 1.0171 0.9107 0.083 Uiso 1 1 calc R . .
H45B H 1.3021 1.0554 0.9267 0.083 Uiso 1 1 calc R . .
H45C H 1.3389 1.1040 0.8850 0.083 Uiso 1 1 calc R . .
C46 C 1.0306(3) 0.7199(4) 0.8859(3) 0.0198(17) Uani 1 1 d . . .
C47 C 1.0952(3) 0.6763(4) 0.9058(3) 0.0164(16) Uani 1 1 d . . .
C48 C 1.1143(3) 0.6876(4) 0.8504(3) 0.0172(17) Uani 1 1 d . . .
C49 C 0.9866(3) 0.7302(4) 0.9266(4) 0.032(2) Uani 1 1 d . . .
H49A H 0.9444 0.7635 0.8990 0.048 Uiso 1 1 calc R . .
H49B H 1.0170 0.7543 0.9734 0.048 Uiso 1 1 calc R . .
H49C H 0.9694 0.6794 0.9344 0.048 Uiso 1 1 calc R . .
C50 C 1.1804(3) 0.6565(4) 0.8432(3) 0.0216(17) Uani 1 1 d . . .
H50A H 1.1793 0.6746 0.7976 0.032 Uiso 1 1 calc R . .
H50B H 1.1796 0.5996 0.8437 0.032 Uiso 1 1 calc R . .
H50C H 1.2252 0.6752 0.8836 0.032 Uiso 1 1 calc R . .
C51 C 1.1305(4) 0.6232(5) 0.9700(4) 0.040(2) Uani 1 1 d . . .
H51A H 1.1223 0.6440 1.0106 0.048 Uiso 1 1 calc R . .
H51B H 1.1841 0.6218 0.9854 0.048 Uiso 1 1 calc R . .
C52 C 1.0993(5) 0.5391(6) 0.9524(5) 0.070(3) Uiso 1 1 d . . .
H52A H 1.0457 0.5410 0.9361 0.084 Uiso 1 1 calc R . .
H52B H 1.1080 0.5185 0.9120 0.084 Uiso 1 1 calc R . .
C53 C 1.1312(5) 0.4858(7) 1.0131(6) 0.100(4) Uiso 1 1 d . . .
H53A H 1.1191 0.5025 1.0526 0.120 Uiso 1 1 calc R . .
H53B H 1.1852 0.4848 1.0319 0.120 Uiso 1 1 calc R . .
C54 C 1.0980(6) 0.4021(9) 0.9849(8) 0.159(6) Uiso 1 1 d . . .
H54A H 1.1183 0.3648 1.0248 0.238 Uiso 1 1 calc R . .
H54B H 1.1107 0.3860 0.9462 0.238 Uiso 1 1 calc R . .
H54C H 1.0446 0.4039 0.9664 0.238 Uiso 1 1 calc R . .
C60 C 0.3665(3) 0.5919(4) 0.2215(3) 0.0174(16) Uani 1 1 d . . .
C61 C 0.4753(3) 0.5978(5) 0.3617(4) 0.0258(19) Uani 1 1 d . . .
C62 C 0.8556(3) 0.9120(4) 0.6962(4) 0.0164(16) Uani 1 1 d . . .
C63 C 0.9410(3) 0.9049(5) 0.8415(4) 0.0241(18) Uani 1 1 d . . .
 
 
_geom_special_details
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s involving l.s. planes.
;
 
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 C60 1.887(7) . ?
Mo1 N15 1.914(7) . ?
Mo1 C61 1.955(8) . ?
Mo1 N6 2.208(5) . ?
Mo1 N3 2.212(5) . ?
Mo1 N4 2.222(6) . ?
Mo2 N16 1.893(7) . ?
Mo2 C62 1.911(7) . ?
Mo2 C63 1.963(8) . ?
Mo2 N13 2.207(5) . ?
Mo2 N9 2.212(5) . ?
Mo2 N11 2.224(5) . ?
B1 N5 1.515(9) . ?
B1 N7 1.537(9) . ?
B1 N2 1.574(8) . ?
B1 H1 1.0000 . ?
B2 N14 1.530(9) . ?
B2 N12 1.543(9) . ?
B2 N10 1.551(7) . ?
B2 H2 1.0000 . ?
O1 N15 1.187(7) . ?
O2 C60 1.183(7) . ?
O3 C61 1.165(8) . ?
O4 C63 1.165(8) . ?
O5 C62 1.177(7) . ?
O6 N16 1.182(7) . ?
N2 C1 1.346(8) . ?
N2 N3 1.374(7) . ?
N3 C3 1.331(7) . ?
N4 C12 1.336(8) . ?
N4 N5 1.383(7) . ?
N5 C10 1.363(8) . ?
N6 C21 1.360(8) . ?
N6 N7 1.392(7) . ?
N7 C19 1.357(7) . ?
N9 C30 1.341(7) . ?
N9 N10 1.379(7) . ?
N10 C28 1.358(8) . ?
N11 C37 1.363(8) . ?
N11 N12 1.382(7) . ?
N12 C39 1.364(8) . ?
N13 C46 1.349(8) . ?
N13 N14 1.381(7) . ?
N14 C48 1.331(7) . ?
C1 C2 1.391(8) . ?
C1 C5 1.503(9) . ?
C2 C3 1.401(10) . ?
C2 C6 1.521(9) . ?
C3 C4 1.511(9) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.498(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.576(10) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.500(11) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.398(9) . ?
C10 C13 1.505(9) . ?
C11 C12 1.365(9) . ?
C11 C15 1.501(9) . ?
C12 C14 1.520(9) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C16 1.556(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 C17 1.474(10) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C18 1.521(8) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.371(9) . ?
C19 C23 1.509(9) . ?
C20 C21 1.343(9) . ?
C20 C24 1.514(9) . ?
C21 C22 1.526(9) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.509(9) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.521(8) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 C27 1.514(9) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.398(8) . ?
C28 C31 1.485(8) . ?
C29 C30 1.374(9) . ?
C29 C33 1.511(8) . ?
C30 C32 1.518(8) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.536(8) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.530(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.546(9) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.348(9) . ?
C37 C41 1.501(9) . ?
C38 C39 1.375(9) . ?
C38 C42 1.523(9) . ?
C39 C40 1.539(9) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.523(9) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 C44 1.491(9) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.526(9) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 C47 1.406(9) . ?
C46 C49 1.481(9) . ?
C47 C48 1.372(9) . ?
C47 C51 1.506(9) . ?
C48 C50 1.512(8) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52 1.559(11) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.454(12) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.589(15) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
 
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
C60 Mo1 N15 88.5(3) . . ?
C60 Mo1 C61 91.9(3) . . ?
N15 Mo1 C61 86.5(3) . . ?
C60 Mo1 N6 173.6(2) . . ?
N15 Mo1 N6 95.5(2) . . ?
C61 Mo1 N6 93.3(2) . . ?
C60 Mo1 N3 92.0(2) . . ?
N15 Mo1 N3 96.5(2) . . ?
C61 Mo1 N3 175.2(2) . . ?
N6 Mo1 N3 82.63(19) . . ?
C60 Mo1 N4 92.3(2) . . ?
N15 Mo1 N4 179.1(2) . . ?
C61 Mo1 N4 93.7(3) . . ?
N6 Mo1 N4 83.6(2) . . ?
N3 Mo1 N4 83.3(2) . . ?
N16 Mo2 C62 87.1(3) . . ?
N16 Mo2 C63 85.9(3) . . ?
C62 Mo2 C63 89.4(3) . . ?
N16 Mo2 N13 95.0(2) . . ?
C62 Mo2 N13 175.6(2) . . ?
C63 Mo2 N13 94.5(2) . . ?
N16 Mo2 N9 95.0(2) . . ?
C62 Mo2 N9 94.1(2) . . ?
C63 Mo2 N9 176.4(2) . . ?
N13 Mo2 N9 81.88(19) . . ?
N16 Mo2 N11 178.3(2) . . ?
C62 Mo2 N11 94.5(2) . . ?
C63 Mo2 N11 94.6(2) . . ?
N13 Mo2 N11 83.33(19) . . ?
N9 Mo2 N11 84.4(2) . . ?
N5 B1 N7 111.0(6) . . ?
N5 B1 N2 108.6(5) . . ?
N7 B1 N2 108.0(6) . . ?
N5 B1 H1 109.7 . . ?
N7 B1 H1 109.7 . . ?
N2 B1 H1 109.7 . . ?
N14 B2 N12 110.3(5) . . ?
N14 B2 N10 109.6(5) . . ?
N12 B2 N10 108.4(5) . . ?
N14 B2 H2 109.5 . . ?
N12 B2 H2 109.5 . . ?
N10 B2 H2 109.5 . . ?
C1 N2 N3 110.6(5) . . ?
C1 N2 B1 131.1(6) . . ?
N3 N2 B1 118.3(5) . . ?
C3 N3 N2 105.2(5) . . ?
C3 N3 Mo1 133.6(5) . . ?
N2 N3 Mo1 120.8(3) . . ?
C12 N4 N5 106.8(6) . . ?
C12 N4 Mo1 133.9(5) . . ?
N5 N4 Mo1 118.5(4) . . ?
C10 N5 N4 108.3(6) . . ?
C10 N5 B1 130.6(6) . . ?
N4 N5 B1 121.1(6) . . ?
C21 N6 N7 104.5(5) . . ?
C21 N6 Mo1 136.2(5) . . ?
N7 N6 Mo1 119.4(4) . . ?
C19 N7 N6 108.6(5) . . ?
C19 N7 B1 131.2(6) . . ?
N6 N7 B1 119.9(5) . . ?
C30 N9 N10 105.4(5) . . ?
C30 N9 Mo2 134.4(4) . . ?
N10 N9 Mo2 120.0(3) . . ?
C28 N10 N9 110.0(5) . . ?
C28 N10 B2 130.6(5) . . ?
N9 N10 B2 119.3(5) . . ?
C37 N11 N12 104.9(5) . . ?
C37 N11 Mo2 136.1(5) . . ?
N12 N11 Mo2 118.7(4) . . ?
C39 N12 N11 108.6(6) . . ?
C39 N12 B2 131.1(6) . . ?
N11 N12 B2 120.1(5) . . ?
C46 N13 N14 106.4(5) . . ?
C46 N13 Mo2 133.4(5) . . ?
N14 N13 Mo2 120.1(4) . . ?
C48 N14 N13 109.0(5) . . ?
C48 N14 B2 131.6(6) . . ?
N13 N14 B2 119.3(5) . . ?
O1 N15 Mo1 177.0(6) . . ?
O6 N16 Mo2 178.7(6) . . ?
N2 C1 C2 108.3(6) . . ?
N2 C1 C5 121.6(6) . . ?
C2 C1 C5 130.1(6) . . ?
C1 C2 C3 103.8(6) . . ?
C1 C2 C6 129.0(7) . . ?
C3 C2 C6 127.2(6) . . ?
N3 C3 C2 112.1(6) . . ?
N3 C3 C4 121.0(6) . . ?
C2 C3 C4 126.9(6) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C1 C5 H5A 109.5 . . ?
C1 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C1 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 C2 113.5(7) . . ?
C7 C6 H6A 108.9 . . ?
C2 C6 H6A 108.9 . . ?
C7 C6 H6B 108.9 . . ?
C2 C6 H6B 108.9 . . ?
H6A C6 H6B 107.7 . . ?
C6 C7 C8 109.4(7) . . ?
C6 C7 H7A 109.8 . . ?
C8 C7 H7A 109.8 . . ?
C6 C7 H7B 109.8 . . ?
C8 C7 H7B 109.8 . . ?
H7A C7 H7B 108.2 . . ?
C9 C8 C7 114.0(7) . . ?
C9 C8 H8A 108.8 . . ?
C7 C8 H8A 108.8 . . ?
C9 C8 H8B 108.8 . . ?
C7 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N5 C10 C11 108.1(6) . . ?
N5 C10 C13 121.9(7) . . ?
C11 C10 C13 129.9(7) . . ?
C12 C11 C10 105.4(6) . . ?
C12 C11 C15 129.0(7) . . ?
C10 C11 C15 125.6(7) . . ?
N4 C12 C11 111.3(6) . . ?
N4 C12 C14 121.9(7) . . ?
C11 C12 C14 126.8(7) . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 C16 114.1(5) . . ?
C11 C15 H15A 108.7 . . ?
C16 C15 H15A 108.7 . . ?
C11 C15 H15B 108.7 . . ?
C16 C15 H15B 108.7 . . ?
H15A C15 H15B 107.6 . . ?
C17 C16 C15 113.8(7) . . ?
C17 C16 H16A 108.8 . . ?
C15 C16 H16A 108.8 . . ?
C17 C16 H16B 108.8 . . ?
C15 C16 H16B 108.8 . . ?
H16A C16 H16B 107.7 . . ?
C16 C17 C18 112.1(7) . . ?
C16 C17 H17A 109.2 . . ?
C18 C17 H17A 109.2 . . ?
C16 C17 H17B 109.2 . . ?
C18 C17 H17B 109.2 . . ?
H17A C17 H17B 107.9 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N7 C19 C20 108.8(6) . . ?
N7 C19 C23 121.2(6) . . ?
C20 C19 C23 130.0(6) . . ?
C21 C20 C19 105.9(6) . . ?
C21 C20 C24 126.7(6) . . ?
C19 C20 C24 127.0(6) . . ?
C20 C21 N6 112.2(6) . . ?
C20 C21 C22 128.8(6) . . ?
N6 C21 C22 119.0(6) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C19 C23 H23A 109.5 . . ?
C19 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C19 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C20 113.8(5) . . ?
C25 C24 H24A 108.8 . . ?
C20 C24 H24A 108.8 . . ?
C25 C24 H24B 108.8 . . ?
C20 C24 H24B 108.8 . . ?
H24A C24 H24B 107.7 . . ?
C24 C25 C26 115.6(5) . . ?
C24 C25 H25A 108.4 . . ?
C26 C25 H25A 108.4 . . ?
C24 C25 H25B 108.4 . . ?
C26 C25 H25B 108.4 . . ?
H25A C25 H25B 107.5 . . ?
C27 C26 C25 113.4(5) . . ?
C27 C26 H26A 108.9 . . ?
C25 C26 H26A 108.9 . . ?
C27 C26 H26B 108.9 . . ?
C25 C26 H26B 108.9 . . ?
H26A C26 H26B 107.7 . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
N10 C28 C29 107.5(6) . . ?
N10 C28 C31 122.2(5) . . ?
C29 C28 C31 130.3(6) . . ?
C30 C29 C28 105.1(6) . . ?
C30 C29 C33 127.4(6) . . ?
C28 C29 C33 127.5(6) . . ?
N9 C30 C29 112.0(5) . . ?
N9 C30 C32 120.2(6) . . ?
C29 C30 C32 127.8(6) . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C29 C33 C34 113.1(6) . . ?
C29 C33 H33A 109.0 . . ?
C34 C33 H33A 109.0 . . ?
C29 C33 H33B 109.0 . . ?
C34 C33 H33B 109.0 . . ?
H33A C33 H33B 107.8 . . ?
C33 C34 C35 111.7(6) . . ?
C33 C34 H34A 109.3 . . ?
C35 C34 H34A 109.3 . . ?
C33 C34 H34B 109.3 . . ?
C35 C34 H34B 109.3 . . ?
H34A C34 H34B 107.9 . . ?
C34 C35 C36 111.9(6) . . ?
C34 C35 H35A 109.2 . . ?
C36 C35 H35A 109.2 . . ?
C34 C35 H35B 109.2 . . ?
C36 C35 H35B 109.2 . . ?
H35A C35 H35B 107.9 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 N11 112.1(6) . . ?
C38 C37 C41 128.4(7) . . ?
N11 C37 C41 119.5(7) . . ?
C37 C38 C39 105.5(6) . . ?
C37 C38 C42 127.4(7) . . ?
C39 C38 C42 126.9(7) . . ?
N12 C39 C38 108.9(6) . . ?
N12 C39 C40 120.1(6) . . ?
C38 C39 C40 131.0(7) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C38 115.8(6) . . ?
C43 C42 H42A 108.3 . . ?
C38 C42 H42A 108.3 . . ?
C43 C42 H42B 108.3 . . ?
C38 C42 H42B 108.3 . . ?
H42A C42 H42B 107.4 . . ?
C44 C43 C42 114.6(6) . . ?
C44 C43 H43A 108.6 . . ?
C42 C43 H43A 108.6 . . ?
C44 C43 H43B 108.6 . . ?
C42 C43 H43B 108.6 . . ?
H43A C43 H43B 107.6 . . ?
C43 C44 C45 112.2(7) . . ?
C43 C44 H44A 109.2 . . ?
C45 C44 H44A 109.2 . . ?
C43 C44 H44B 109.2 . . ?
C45 C44 H44B 109.2 . . ?
H44A C44 H44B 107.9 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N13 C46 C47 109.8(6) . . ?
N13 C46 C49 122.1(6) . . ?
C47 C46 C49 128.0(6) . . ?
C48 C47 C46 104.5(6) . . ?
C48 C47 C51 128.0(6) . . ?
C46 C47 C51 127.2(7) . . ?
N14 C48 C47 110.2(6) . . ?
N14 C48 C50 121.5(6) . . ?
C47 C48 C50 128.3(6) . . ?
C46 C49 H49A 109.5 . . ?
C46 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C46 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C48 C50 H50A 109.5 . . ?
C48 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C48 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C47 C51 C52 111.8(6) . . ?
C47 C51 H51A 109.2 . . ?
C52 C51 H51A 109.2 . . ?
C47 C51 H51B 109.2 . . ?
C52 C51 H51B 109.2 . . ?
H51A C51 H51B 107.9 . . ?
C53 C52 C51 113.8(8) . . ?
C53 C52 H52A 108.8 . . ?
C51 C52 H52A 108.8 . . ?
C53 C52 H52B 108.8 . . ?
C51 C52 H52B 108.8 . . ?
H52A C52 H52B 107.7 . . ?
C52 C53 C54 107.4(9) . . ?
C52 C53 H53A 110.2 . . ?
C54 C53 H53A 110.2 . . ?
C52 C53 H53B 110.2 . . ?
C54 C53 H53B 110.2 . . ?
H53A C53 H53B 108.5 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O2 C60 Mo1 177.6(6) . . ?
O3 C61 Mo1 178.3(7) . . ?
O5 C62 Mo2 176.7(6) . . ?
O4 C63 Mo2 175.8(6) . . ?
 
_diffrn_measured_fraction_theta_max    0.777
_diffrn_reflns_theta_full              25.02
_diffrn_measured_fraction_theta_full   0.777
_refine_diff_density_max    0.921
_refine_diff_density_min   -0.505
_refine_diff_density_rms    0.099
