#------------------------------------------------------------------------------
#$Date: 2016-03-22 12:10:19 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178938 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/67/4116715.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_4116715
loop_
_publ_author_name
'F. Albert Cotton'
'Lee M. Daniels'
'Glenn T. Jordan'
'Chun Lin'
'Carlos A. Murillo'
_publ_section_title
;
 Tetranuclear Complexes Containing Quadruply Bonded Dimolybdenum Units
 Joined by μ-Hydride Ions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3398
_journal_page_last               3401
_journal_paper_doi               10.1021/ja973947i
_journal_volume                  120
_journal_year                    1998
_chemical_compound_source        synthesis
_chemical_formula_sum            'C96 H106 Mo4 N12 O12'
_chemical_formula_weight         2003.69
_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
_cell_angle_alpha                110.28(1)
_cell_angle_beta                 94.90(1)
_cell_angle_gamma                108.55(1)
_cell_formula_units_Z            1
_cell_length_a                   13.487(2)
_cell_length_b                   13.665(2)
_cell_length_c                   14.354(2)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      20.8
_cell_measurement_theta_min      9.1
_cell_volume                     2294.9(6)
_computing_cell_refinement       MADNES
_computing_data_collection       MADNES
_computing_data_reduction        PROCOR
_computing_molecular_graphics    'SHELXTL V5 (Sheldrick, 1990)'
_computing_publication_material  'SHELXTL V5 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measurement_device       'Nonius FAST area detector'
_diffrn_measurement_method       'Ellipsoid-mask fitting'
_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  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0354
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14679
_diffrn_reflns_theta_max         25.12
_diffrn_reflns_theta_min         2.22
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    0.601
_exptl_absorpt_correction_T_max  0.916
_exptl_absorpt_correction_T_min  0.737
_exptl_absorpt_correction_type   'empirical (Blessing, 1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_description       prism
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.090
_refine_diff_density_min         -0.437
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.118
_refine_ls_goodness_of_fit_obs   1.112
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     550
_refine_ls_number_reflns         7603
_refine_ls_number_restraints     35
_refine_ls_restrained_S_all      1.127
_refine_ls_restrained_S_obs      1.113
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_obs          0.0451
_refine_ls_shift/esd_max         0.006
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0360P)²+6.6000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1141
_refine_ls_wR_factor_obs         0.1061
_reflns_number_observed          6806
_reflns_number_total             7613
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja973947i_2.cif
_cod_data_source_block           cmpd_2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0360P)^2^+6.6000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0360P)^2^+6.6000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4116715
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Mo1 Mo 0.09075(3) 0.55141(3) -0.09287(2) 0.02324(10) Uani 1 d . .
Mo2 Mo 0.16581(3) 0.56868(3) 0.04921(2) 0.02286(10) Uani 1 d . .
HY H- 0.0579(34) 0.5154(35) 0.1114(32) 0.001 Uiso 1 d . .
N1 N 0.1613(3) 0.7324(3) 0.1239(2) 0.0268(7) Uani 1 d . .
N2 N 0.0799(3) 0.7137(3) -0.0318(3) 0.0288(7) Uani 1 d . .
N3 N 0.3252(3) 0.6425(3) 0.0280(3) 0.0304(7) Uani 1 d . .
N4 N 0.2427(3) 0.6203(3) -0.1281(3) 0.0301(7) Uani 1 d . .
N5 N 0.1761(3) 0.4045(3) -0.0140(2) 0.0263(7) Uani 1 d . .
N6 N 0.0919(3) 0.3859(3) -0.1695(2) 0.0252(7) Uani 1 d . .
C1 C 0.2114(3) 0.8029(3) 0.2274(3) 0.0269(8) Uani 1 d . .
C2 C 0.2634(4) 0.9196(4) 0.2615(3) 0.0362(10) Uani 1 d . .
H2 H 0.2616(4) 0.9541(4) 0.2161(3) 0.043 Uiso 1 calc R .
C3 C 0.3173(4) 0.9842(4) 0.3618(3) 0.0396(10) Uani 1 d . .
H3 H 0.3498(4) 1.0618(4) 0.3837(3) 0.048 Uiso 1 calc R .
C4 C 0.3233(3) 0.9338(3) 0.4299(3) 0.0360(10) Uani 1 d . .
C5 C 0.4006(5) 0.9548(5) 0.5942(4) 0.0561(14) Uani 1 d . .
H5A H 0.3343(6) 0.9164(28) 0.6083(24) 0.084 Uiso 1 calc R .
H5B H 0.4483(26) 1.0118(6) 0.6566(12) 0.084 Uiso 1 calc R .
H5C H 0.4329(29) 0.9020(25) 0.5630(13) 0.084 Uiso 1 calc R .
C6 C 0.2726(3) 0.8185(4) 0.3978(3) 0.0328(9) Uani 1 d . .
H6 H 0.2754(3) 0.7840(4) 0.4431(3) 0.039 Uiso 1 calc R .
C7 C 0.2175(3) 0.7550(3) 0.2971(3) 0.0289(9) Uani 1 d . .
H7 H 0.1835(3) 0.6777(3) 0.2758(3) 0.035 Uiso 1 calc R .
O1 O 0.3804(3) 1.0055(3) 0.5272(2) 0.0506(9) Uani 1 d . .
C8 C 0.0496(8) 0.7672(7) -0.0941(7) 0.0259(12) Uiso 0.527(15) d PD 1
C9 C 0.0938(9) 0.8806(7) -0.0724(7) 0.0362(15) Uiso 0.527(15) d PD 1
H9 H 0.1514(9) 0.9263(7) -0.0171(7) 0.043 Uiso 0.527(15) calc PR 1
C10 C 0.0555(10) 0.9278(8) -0.1296(7) 0.043(2) Uiso 0.527(15) d PD 1
H10 H 0.0853(10) 1.0051(8) -0.1111(7) 0.052 Uiso 0.527(15) calc PR 1
C11 C -0.0254(9) 0.8632(8) -0.2131(7) 0.040(2) Uiso 0.527(15) d PD 1
C12 C -0.1409(11) 0.8564(12) -0.3520(9) 0.052(3) Uiso 0.527(15) d PD 1
H12A H -0.1557(47) 0.9050(12) -0.3813(34) 0.079 Uiso 0.527(15) calc PR 1
H12B H -0.2050(23) 0.8152(54) -0.3366(13) 0.079 Uiso 0.527(15) calc PR 1
H12C H -0.1167(28) 0.8047(47) -0.3994(25) 0.079 Uiso 0.527(15) calc PR 1
C13 C -0.0638(9) 0.7479(8) -0.2439(8) 0.039(2) Uiso 0.527(15) d PD 1
H13 H -0.1148(9) 0.7022(8) -0.3044(8) 0.046 Uiso 0.527(15) calc PR 1
C14 C -0.0260(9) 0.6996(8) -0.1842(8) 0.0327(14) Uiso 0.527(15) d PD 1
H14 H -0.0518(9) 0.6219(8) -0.2051(8) 0.039 Uiso 0.527(15) calc PR 1
O2 O -0.0609(14) 0.9213(13) -0.2619(15) 0.060(4) Uani 0.527(15) d PD 1
C8' C 0.0287(9) 0.7576(8) -0.0871(8) 0.0259(12) Uiso 0.473(15) d PD 2
C9' C 0.0600(10) 0.8750(8) -0.0582(8) 0.0362(15) Uiso 0.473(15) d PD 2
H9' H 0.1104(10) 0.9240(8) 0.0019(8) 0.043 Uiso 0.473(15) calc PR 2
C10' C 0.0163(12) 0.9175(9) -0.1188(8) 0.043(2) Uiso 0.473(15) d PD 2
H10' H 0.0356(12) 0.9948(9) -0.0978(8) 0.052 Uiso 0.473(15) calc PR 2
C11' C -0.0571(10) 0.8448(9) -0.2118(8) 0.040(2) Uiso 0.473(15) d PD 2
C12' C -0.1722(12) 0.8222(14) -0.3600(9) 0.055(4) Uiso 0.473(15) d PD 2
H12D H -0.1982(58) 0.8662(16) -0.3881(36) 0.083 Uiso 0.473(15) calc PR 2
H12E H -0.2312(38) 0.7693(53) -0.3487(15) 0.083 Uiso 0.473(15) calc PR 2
H12F H -0.1378(23) 0.7826(58) -0.4068(25) 0.083 Uiso 0.473(15) calc PR 2
C13' C -0.0882(10) 0.7305(9) -0.2391(8) 0.039(2) Uiso 0.473(15) d PD 2
H13' H -0.1381(10) 0.6811(9) -0.2995(8) 0.046 Uiso 0.473(15) calc PR 2
C14' C -0.0460(9) 0.6893(9) -0.1777(8) 0.0327(14) Uiso 0.473(15) d PD 2
H14' H -0.0686(9) 0.6119(9) -0.1979(8) 0.039 Uiso 0.473(15) calc PR 2
O2' O -0.0961(18) 0.8956(13) -0.2645(13) 0.063(6) Uani 0.473(15) d PD 2
C15 C 0.1170(3) 0.7728(3) 0.0672(3) 0.0301(9) Uani 1 d . .
H15 H 0.1121(3) 0.8428(3) 0.0973(3) 0.036 Uiso 1 calc R .
C16 C 0.4234(3) 0.6686(3) 0.0940(3) 0.0288(9) Uani 1 d . .
C17 C 0.4392(3) 0.7226(4) 0.1982(3) 0.0350(10) Uani 1 d . .
H17 H 0.3872(3) 0.7482(4) 0.2246(3) 0.042 Uiso 1 calc R .
C18 C 0.5297(4) 0.7400(4) 0.2647(3) 0.0384(10) Uani 1 d . .
H18 H 0.5373(4) 0.7754(4) 0.3346(3) 0.046 Uiso 1 calc R .
C19 C 0.6084(4) 0.7046(4) 0.2272(4) 0.0420(11) Uani 1 d . .
C20 C 0.7117(5) 0.7502(5) 0.3894(4) 0.0593(14) Uani 1 d . .
H20A H 0.7781(16) 0.7504(34) 0.4196(6) 0.089 Uiso 1 calc R .
H20B H 0.6530(19) 0.6989(20) 0.4028(4) 0.089 Uiso 1 calc R .
H20C H 0.7104(34) 0.8244(15) 0.4180(6) 0.089 Uiso 1 calc R .
C21 C 0.5941(4) 0.6508(5) 0.1227(4) 0.0511(13) Uani 1 d . .
H21 H 0.6467(4) 0.6264(5) 0.0965(4) 0.061 Uiso 1 calc R .
C22 C 0.5036(4) 0.6329(4) 0.0572(3) 0.0437(11) Uani 1 d . .
H22 H 0.4958(4) 0.5964(4) -0.0125(3) 0.052 Uiso 1 calc R .
O3 O 0.7023(3) 0.7165(4) 0.2844(3) 0.0638(11) Uani 1 d . .
C23 C 0.2555(3) 0.6217(4) -0.2258(3) 0.0336(9) Uani 1 d . .
C24 C 0.2138(4) 0.6844(4) -0.2642(4) 0.0448(11) Uani 1 d . .
H24 H 0.1787(4) 0.7270(4) -0.2257(4) 0.054 Uiso 1 calc R .
C25 C 0.2241(5) 0.6837(5) -0.3592(4) 0.0549(14) Uani 1 d . .
H25 H 0.1961(5) 0.7260(5) -0.3842(4) 0.066 Uiso 1 calc R .
C26 C 0.2750(5) 0.6218(5) -0.4164(4) 0.0604(15) Uani 1 d . .
C27 C 0.3344(10) 0.5678(10) -0.5727(6) 0.138(4) Uani 1 d . .
H27A H 0.4102(10) 0.6052(41) -0.5451(38) 0.207 Uiso 1 calc R .
H27B H 0.3184(59) 0.5650(67) -0.6402(19) 0.207 Uiso 1 calc R .
H27C H 0.3117(52) 0.4927(23) -0.5751(55) 0.207 Uiso 1 calc R .
C28 C 0.3146(5) 0.5563(5) -0.3815(4) 0.065(2) Uani 1 d . .
H28 H 0.3476(5) 0.5123(5) -0.4215(4) 0.078 Uiso 1 calc R .
C29 C 0.3044(5) 0.5571(5) -0.2858(4) 0.0517(13) Uani 1 d . .
H29 H 0.3310(5) 0.5132(5) -0.2618(4) 0.062 Uiso 1 calc R .
O4 O 0.2803(5) 0.6266(5) -0.5111(4) 0.098(2) Uani 1 d . .
C30 C 0.3303(3) 0.6494(3) -0.0616(3) 0.0319(9) Uani 1 d . .
H30 H 0.3967(3) 0.6750(3) -0.0773(3) 0.038 Uiso 1 calc R .
C31 C 0.2157(5) 0.3475(5) 0.0399(5) 0.0232(11) Uiso 0.643(4) d PD 1
C32 C 0.3055(6) 0.4134(6) 0.1217(5) 0.0346(14) Uiso 0.643(4) d PD 1
H32 H 0.3356(6) 0.4906(6) 0.1401(5) 0.042 Uiso 0.643(4) calc PR 1
C33 C 0.3498(6) 0.3638(8) 0.1756(6) 0.040(2) Uiso 0.643(4) d PD 1
H33 H 0.4098(6) 0.4076(8) 0.2288(6) 0.048 Uiso 0.643(4) calc PR 1
C34 C 0.3045(6) 0.2510(7) 0.1494(5) 0.0359(14) Uiso 0.643(4) d PD 1
C35 C 0.4373(8) 0.2503(9) 0.2699(8) 0.072(3) Uiso 0.643(4) d PD 1
H35A H 0.4579(31) 0.1996(14) 0.2923(43) 0.109 Uiso 0.643(4) calc PR 1
H35B H 0.4293(18) 0.3075(42) 0.3270(27) 0.109 Uiso 0.643(4) calc PR 1
H35C H 0.4917(16) 0.2845(53) 0.2396(18) 0.109 Uiso 0.643(4) calc PR 1
C36 C 0.2160(6) 0.1850(6) 0.0684(5) 0.0403(15) Uiso 0.643(4) d PD 1
H36 H 0.1857(6) 0.1078(6) 0.0501(5) 0.048 Uiso 0.643(4) calc PR 1
C37 C 0.1739(6) 0.2346(6) 0.0158(5) 0.0344(14) Uiso 0.643(4) d PD 1
H37 H 0.1149(6) 0.1897(6) -0.0381(5) 0.041 Uiso 0.643(4) calc PR 1
O5 O 0.3393(5) 0.1904(5) 0.1975(4) 0.0553(13) Uani 0.643(4) d PD 1
C31' C 0.2358(10) 0.3701(10) 0.0431(9) 0.0232(11) Uiso 0.357(4) d PD 2
C32' C 0.3016(10) 0.4464(11) 0.1383(9) 0.0346(14) Uiso 0.357(4) d PD 2
H32' H 0.3074(10) 0.5210(11) 0.1610(9) 0.042 Uiso 0.357(4) calc PR 2
C33' C 0.3576(10) 0.4152(12) 0.1990(10) 0.040(2) Uiso 0.357(4) d PD 2
H33' H 0.4020(10) 0.4682(12) 0.2612(10) 0.048 Uiso 0.357(4) calc PR 2
C34' C 0.3480(11) 0.3052(12) 0.1677(9) 0.0359(14) Uiso 0.357(4) d PD 2
C35' C 0.4185(14) 0.1801(13) 0.2058(13) 0.059(4) Uiso 0.357(4) d PD 2
H35D H 0.4678(75) 0.1815(39) 0.2590(37) 0.088 Uiso 0.357(4) calc PR 2
H35E H 0.4469(90) 0.1689(49) 0.1455(53) 0.088 Uiso 0.357(4) calc PR 2
H35F H 0.3510(21) 0.1199(16) 0.1915(88) 0.088 Uiso 0.357(4) calc PR 2
C36' C 0.2776(11) 0.2238(11) 0.0781(9) 0.0403(15) Uiso 0.357(4) d PD 2
H36' H 0.2674(11) 0.1484(11) 0.0598(9) 0.048 Uiso 0.357(4) calc PR 2
C37' C 0.2215(11) 0.2579(10) 0.0148(9) 0.0344(14) Uiso 0.357(4) d PD 2
H37' H 0.1748(11) 0.2045(10) -0.0462(9) 0.041 Uiso 0.357(4) calc PR 2
O5' O 0.4035(8) 0.2813(9) 0.2367(8) 0.0553(13) Uani 0.357(4) d PD 2
C38 C 0.0483(3) 0.3188(3) -0.2751(3) 0.0264(8) Uani 1 d . .
C39 C 0.0386(4) 0.3735(4) -0.3399(3) 0.0345(9) Uani 1 d . .
H39 H 0.0634(4) 0.4516(4) -0.3132(3) 0.041 Uiso 1 calc R .
C40 C -0.0071(4) 0.3139(4) -0.4427(3) 0.0391(10) Uani 1 d . .
H40 H -0.0121(4) 0.3521(4) -0.4843(3) 0.047 Uiso 1 calc R .
C41 C -0.0452(4) 0.1979(4) -0.4839(3) 0.0350(10) Uani 1 d . .
C42 C -0.1336(5) 0.0278(4) -0.6316(4) 0.059(2) Uani 1 d . .
H42A H -0.1646(31) 0.0027(4) -0.7024(8) 0.089 Uiso 1 calc R .
H42B H -0.1876(24) -0.0011(4) -0.5983(22) 0.089 Uiso 1 calc R .
H42C H -0.0767(8) 0.0011(4) -0.6247(29) 0.089 Uiso 1 calc R .
C43 C -0.0358(3) 0.1422(3) -0.4214(3) 0.0322(9) Uani 1 d . .
H43 H -0.0601(3) 0.0641(3) -0.4488(3) 0.039 Uiso 1 calc R .
C44 C 0.0096(3) 0.2024(3) -0.3178(3) 0.0297(9) Uani 1 d . .
H44 H 0.0141(3) 0.1637(3) -0.2766(3) 0.036 Uiso 1 calc R .
O6 O -0.0921(3) 0.1470(3) -0.5861(2) 0.0498(9) Uani 1 d . .
C45 C 0.1376(3) 0.3459(3) -0.1136(3) 0.0267(8) Uani 1 d . .
H45 H 0.1427(3) 0.2760(3) -0.1443(3) 0.032 Uiso 1 calc R .
C46 C 0.6594(10) 0.9842(10) 0.1398(9) 0.136(4) Uiso 1 d . .
C47 C 0.5653(20) 0.9778(18) 0.0699(15) 0.226(10) Uiso 0.95(3) d P .
C48 C 0.4668(15) 0.9442(14) 0.0851(13) 0.130(8) Uiso 0.67(3) d P .
C49 C 0.3976(16) 0.9451(16) -0.0131(15) 0.081(8) Uiso 0.39(2) d P .
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'
H H- 0.0000 0.0000 '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
HY Mo1 Mo2 109.4(13) 2_565 . y
HY Mo1 N2 89.5(13) 2_565 . y
Mo2 Mo1 N2 92.96(9) . . y
HY Mo1 N4 158.9(13) 2_565 . y
Mo2 Mo1 N4 91.65(9) . . y
N2 Mo1 N4 91.41(13) . . y
HY Mo1 N6 88.0(13) 2_565 . y
Mo2 Mo1 N6 93.21(9) . . y
N2 Mo1 N6 173.81(12) . . y
N4 Mo1 N6 88.95(12) . . y
HY Mo2 Mo1 107.0(13) . . y
HY Mo2 N1 87.8(13) . . y
Mo1 Mo2 N1 92.37(9) . . y
HY Mo2 N3 159.6(13) . . y
Mo1 Mo2 N3 93.42(9) . . y
N1 Mo2 N3 90.59(13) . . y
HY Mo2 N5 90.6(13) . . y
Mo1 Mo2 N5 92.36(9) . . y
N1 Mo2 N5 175.27(12) . . y
N3 Mo2 N5 89.35(12) . . y
Mo2 HY Mo1 143.6(25) . 2_565 y
C15 N1 C1 118.7(3) . . ?
C15 N1 Mo2 117.4(3) . . ?
C1 N1 Mo2 123.6(3) . . ?
C15 N2 C8' 117.8(5) . . ?
C15 N2 C8 118.8(5) . . ?
C15 N2 Mo1 117.0(3) . . ?
C8' N2 Mo1 125.0(4) . . ?
C8 N2 Mo1 123.5(4) . . ?
C30 N3 C16 117.5(3) . . ?
C30 N3 Mo2 115.7(3) . . ?
C16 N3 Mo2 126.1(3) . . ?
C30 N4 C23 116.7(4) . . ?
C30 N4 Mo1 118.5(3) . . ?
C23 N4 Mo1 124.2(3) . . ?
C45 N5 C31' 121.1(6) . . ?
C45 N5 C31 115.3(4) . . ?
C45 N5 Mo2 116.9(3) . . ?
C31' N5 Mo2 121.2(5) . . ?
C31 N5 Mo2 127.8(3) . . ?
C45 N6 C38 118.9(3) . . ?
C45 N6 Mo1 116.8(2) . . ?
C38 N6 Mo1 124.2(2) . . ?
C7 C1 C2 117.6(4) . . ?
C7 C1 N1 119.3(3) . . ?
C2 C1 N1 122.8(4) . . ?
C3 C2 C1 120.9(4) . . ?
C2 C3 C4 120.3(4) . . ?
O1 C4 C6 124.6(4) . . ?
O1 C4 C3 115.5(4) . . ?
C6 C4 C3 119.8(4) . . ?
C4 C6 C7 119.1(4) . . ?
C1 C7 C6 122.3(4) . . ?
C4 O1 C5 116.5(4) . . ?
C9 C8 C14 117.4(8) . . ?
C9 C8 N2 124.6(7) . . ?
C14 C8 N2 117.9(7) . . ?
C10 C9 C8 121.9(8) . . ?
C11 C10 C9 120.7(8) . . ?
C10 C11 C13 119.1(8) . . ?
C10 C11 O2 115.3(9) . . ?
C13 C11 O2 125.6(9) . . ?
C11 C13 C14 120.0(8) . . ?
C8 C14 C13 120.2(8) . . ?
C11 O2 C12 116.8(12) . . ?
C14' C8' N2 121.9(8) . . ?
C14' C8' C9' 116.8(8) . . ?
N2 C8' C9' 121.0(8) . . ?
C10' C9' C8' 120.5(9) . . ?
C9' C10' C11' 120.6(9) . . ?
O2' C11' C13' 125.7(10) . . ?
O2' C11' C10' 115.6(10) . . ?
C13' C11' C10' 118.6(9) . . ?
C14' C13' C11' 120.3(9) . . ?
C13' C14' C8' 123.1(9) . . ?
C11' O2' C12' 116.4(12) . . ?
N2 C15 N1 120.2(3) . . ?
C17 C16 C22 117.2(4) . . ?
C17 C16 N3 121.0(4) . . ?
C22 C16 N3 121.6(4) . . ?
C16 C17 C18 122.2(4) . . ?
C19 C18 C17 119.8(4) . . ?
C18 C19 O3 125.9(4) . . ?
C18 C19 C21 118.7(4) . . ?
O3 C19 C21 115.4(4) . . ?
C22 C21 C19 121.2(4) . . ?
C21 C22 C16 120.9(4) . . ?
C19 O3 C20 117.6(4) . . ?
C29 C23 C24 118.5(4) . . ?
C29 C23 N4 121.0(4) . . ?
C24 C23 N4 120.4(4) . . ?
C25 C24 C23 120.3(5) . . ?
C26 C25 C24 120.5(5) . . ?
C25 C26 C28 120.5(5) . . ?
C25 C26 O4 115.8(5) . . ?
C28 C26 O4 123.7(5) . . ?
C26 C28 C29 119.1(5) . . ?
C23 C29 C28 121.1(5) . . ?
C26 O4 C27 118.9(5) . . ?
N4 C30 N3 120.6(4) . . ?
C37 C31 C32 117.6(6) . . ?
C37 C31 N5 124.9(6) . . ?
C32 C31 N5 117.5(5) . . ?
C33 C32 C31 120.7(7) . . ?
C34 C33 C32 119.4(7) . . ?
C33 C34 C36 120.3(6) . . ?
C33 C34 O5 125.6(7) . . ?
C36 C34 O5 114.0(7) . . ?
C37 C36 C34 119.6(7) . . ?
C31 C37 C36 122.3(7) . . ?
C34 O5 C35 116.1(7) . . ?
C37' C31' N5 121.5(10) . . ?
C37' C31' C32' 117.7(10) . . ?
N5 C31' C32' 120.2(10) . . ?
C33' C32' C31' 122.2(12) . . ?
C32' C33' C34' 119.6(12) . . ?
C33' C34' O5' 115.0(11) . . ?
C33' C34' C36' 121.0(10) . . ?
O5' C34' C36' 123.6(12) . . ?
C34' C36' C37' 118.7(11) . . ?
C31' C37' C36' 120.5(11) . . ?
C34' O5' C35' 119.8(12) . . ?
C44 C38 C39 117.4(4) . . ?
C44 C38 N6 124.5(4) . . ?
C39 C38 N6 118.0(3) . . ?
C40 C39 C38 121.4(4) . . ?
C41 C40 C39 120.3(4) . . ?
O6 C41 C40 115.5(4) . . ?
O6 C41 C43 125.2(4) . . ?
C40 C41 C43 119.3(4) . . ?
C41 C43 C44 120.4(4) . . ?
C38 C44 C43 121.2(4) . . ?
C41 O6 C42 117.5(4) . . ?
N6 C45 N5 120.7(3) . . ?
C48 C47 C46 121.4(19) . . ?
C48 C47 C49 123.4(20) . 2_675 ?
C46 C47 C49 110.9(19) . 2_675 ?
C47 C48 C49 101.5(16) . . ?
C47 C49 C48 127.4(16) 2_675 . ?
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 HY 1.87(4) 2_565 y
Mo1 Mo2 2.0980(5) . y
Mo1 Mo2 3.5397(7) 2_565 y
Mo1 N2 2.143(3) . y
Mo1 N4 2.150(3) . y
Mo1 N6 2.151(3) . y
Mo2 HY 1.86(4) . y
Mo2 N1 2.143(3) . y
Mo2 N3 2.163(3) . y
Mo2 N5 2.164(3) . y
HY Mo1 1.87(4) 2_565 ?
N1 C15 1.327(5) . ?
N1 C1 1.419(5) . ?
N2 C15 1.323(5) . ?
N2 C8' 1.402(10) . ?
N2 C8 1.442(9) . ?
N3 C30 1.328(5) . ?
N3 C16 1.424(5) . ?
N4 C30 1.308(5) . ?
N4 C23 1.433(5) . ?
N5 C45 1.330(5) . ?
N5 C31' 1.392(12) . ?
N5 C31 1.449(7) . ?
N6 C45 1.326(5) . ?
N6 C38 1.423(5) . ?
C1 C7 1.382(6) . ?
C1 C2 1.401(6) . ?
C2 C3 1.383(6) . ?
C3 C4 1.387(7) . ?
C4 O1 1.375(5) . ?
C4 C6 1.386(6) . ?
C5 O1 1.420(6) . ?
C6 C7 1.391(6) . ?
C8 C9 1.378(11) . ?
C8 C14 1.382(11) . ?
C9 C10 1.365(11) . ?
C10 C11 1.356(11) . ?
C11 C13 1.380(11) . ?
C11 O2 1.385(12) . ?
C12 O2 1.408(15) . ?
C13 C14 1.400(11) . ?
C8' C14' 1.383(12) . ?
C8' C9' 1.414(12) . ?
C9' C10' 1.387(12) . ?
C10' C11' 1.406(13) . ?
C11' O2' 1.363(12) . ?
C11' C13' 1.378(12) . ?
C12' O2' 1.45(2) . ?
C13' C14' 1.371(12) . ?
C16 C17 1.381(6) . ?
C16 C22 1.394(6) . ?
C17 C18 1.386(6) . ?
C18 C19 1.376(6) . ?
C19 O3 1.380(6) . ?
C19 C21 1.386(6) . ?
C20 O3 1.396(6) . ?
C21 C22 1.374(7) . ?
C23 C29 1.376(7) . ?
C23 C24 1.392(6) . ?
C24 C25 1.379(7) . ?
C25 C26 1.358(8) . ?
C26 C28 1.381(8) . ?
C26 O4 1.389(6) . ?
C27 O4 1.396(9) . ?
C28 C29 1.390(7) . ?
C31 C37 1.365(9) . ?
C31 C32 1.410(9) . ?
C32 C33 1.399(10) . ?
C33 C34 1.360(10) . ?
C34 C36 1.394(11) . ?
C34 O5 1.403(8) . ?
C35 O5 1.409(11) . ?
C36 C37 1.370(9) . ?
C31' C37' 1.386(14) . ?
C31' C32' 1.399(15) . ?
C32' C33' 1.364(15) . ?
C33' C34' 1.37(2) . ?
C34' O5' 1.378(13) . ?
C34' C36' 1.39(2) . ?
C35' O5' 1.38(2) . ?
C36' C37' 1.420(15) . ?
C38 C44 1.386(5) . ?
C38 C39 1.402(6) . ?
C39 C40 1.383(6) . ?
C40 C41 1.381(6) . ?
C41 O6 1.376(5) . ?
C41 C43 1.383(6) . ?
C42 O6 1.419(6) . ?
C43 C44 1.392(6) . ?
C46 C47 1.51(2) . ?
C47 C48 1.32(2) . ?
C47 C49 1.53(3) 2_675 ?
C48 C49 1.63(2) . ?
C49 C47 1.53(3) 2_675 ?
