#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:49:31 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178918 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/47/4114704.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_4114704
loop_
_publ_author_name
'F. Albert Cotton'
'Lee M. Daniels'
'Carlos A. Murillo'
'J. Garrett Slaton'
_publ_contact_author_address
;  Laboratory for Molecular Structure and Bonding
   Dept. of Chemistry
   Texas A&M University, P.O. Box 30012
   College Station, TX 77842-3012, USA
;
_publ_contact_author_email       cotton@tamu.edu
_publ_contact_author_fax         '(979) 845 9351'
_publ_contact_author_name        'F. A. Cotton'
_publ_contact_author_phone       '(979) 845 4432'
_publ_section_title
;
 A Pseudo-Jahn-Teller Distortion in an Mo2(μ2-O)2 Ring Having the
 Shortest MoIV-MoIV Double Bond
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2878
_journal_page_last               2879
_journal_paper_doi               10.1021/ja025713r
_journal_volume                  124
_journal_year                    2002
_chemical_formula_moiety         'C38 H44 Mo2 N4 O6'
_chemical_formula_sum            'C38 H45 Mo2 N4 O6'
_chemical_formula_weight         845.66
_chemical_name_common
;
bis-acetato-bis-xylylformamidinato-bis-oxodimolybdenum(IV)
;
_chemical_name_systematic
; 
 trans-di-η²-acetato-di-μ₂-oxobis
(μ₂-N,N'-di-(2,6-xylylformamidinato)
dimolybdenum(IV) 
;
_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                90.1590(10)
_cell_angle_beta                 109.1770(10)
_cell_angle_gamma                98.7450(10)
_cell_formula_units_Z            2
_cell_length_a                   10.9617(6)
_cell_length_b                   11.7084(7)
_cell_length_c                   15.7064(9)
_cell_measurement_reflns_used    7494
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.25
_cell_volume                     1878.82(19)
_computing_cell_refinement       'SAINT (Bruker AXS, 2001)'
_computing_data_collection       'SMART (Bruker AXS, 2001)'
_computing_data_reduction        'SAINT (Bruker AXS, 2001)'
_computing_molecular_graphics    'SHELXTL (Bruker AXS, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.940
_diffrn_measured_fraction_theta_max 0.940
_diffrn_measurement_device_type  'Bruker SMART'
_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  0.0122
_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            11648
_diffrn_reflns_theta_full        27.51
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         2.01
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.717
_exptl_absorpt_correction_T_max  0.8664
_exptl_absorpt_correction_T_min  0.7950
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.495
_exptl_crystal_description       block
_exptl_crystal_F_000             866
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.926
_refine_diff_density_rms         0.069
_refine_ls_extinction_coef       noref
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     488
_refine_ls_number_reflns         8147
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0342
_refine_ls_R_factor_gt           0.0279
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0360P)²+0.8506P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0681
_refine_ls_wR_factor_ref         0.0717
_reflns_number_gt                7061
_reflns_number_total             8147
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            ja025713r_s1_2.cif
_cod_data_source_block           1a
_cod_database_code               4114704
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.029906(17) 0.580567(15) 0.464935(12) 0.02091(6) Uani 1 1 d . . .
Mo2 Mo 0.492733(17) 0.091319(15) 0.023591(12) 0.02130(6) Uani 1 1 d . . .
O1 O 0.04200(16) 0.65868(14) 0.34169(11) 0.0307(4) Uani 1 1 d . . .
O2 O 0.11719(16) 0.76324(14) 0.46981(11) 0.0310(4) Uani 1 1 d . . .
O3 O -0.05147(15) 0.43152(13) 0.40669(10) 0.0246(3) Uani 1 1 d . . .
O4 O 0.44200(17) 0.26208(14) -0.00999(12) 0.0334(4) Uani 1 1 d . A .
O5 O 0.51712(16) 0.21924(14) 0.13147(11) 0.0322(4) Uani 1 1 d . A .
O6 O 0.55682(15) -0.03491(13) 0.09903(10) 0.0257(3) Uani 1 1 d . . .
N1 N 0.21824(17) 0.53499(15) 0.49285(12) 0.0231(4) Uani 1 1 d . . .
N2 N -0.15277(18) 0.63296(15) 0.44591(12) 0.0228(4) Uani 1 1 d . . .
N3 N 0.68785(17) 0.15166(15) 0.02811(12) 0.0226(4) Uani 1 1 d . . .
H3B H 0.6101 0.1300 0.0297 0.027 Uiso 1 1 calc R . .
N4 N 0.30475(18) 0.02756(17) 0.02936(13) 0.0275(4) Uani 1 1 d . . .
C1 C 0.0979(2) 0.7550(2) 0.38544(17) 0.0321(5) Uani 1 1 d . . .
C2 C 0.1414(4) 0.8558(3) 0.3383(2) 0.0617(9) Uani 1 1 d . . .
H2A H 0.2168 0.9033 0.3798 0.092 Uiso 1 1 calc R . .
H2B H 0.0720 0.9005 0.3165 0.092 Uiso 1 1 calc R . .
H2C H 0.1633 0.8283 0.2884 0.092 Uiso 1 1 calc R . .
C3 C 0.3229(2) 0.60654(19) 0.47221(15) 0.0254(5) Uani 1 1 d . . .
C4 C 0.4011(2) 0.6958(2) 0.53494(17) 0.0344(6) Uani 1 1 d . . .
C5 C 0.4906(3) 0.7725(2) 0.5089(2) 0.0437(7) Uani 1 1 d . . .
H5 H 0.5429 0.8331 0.5490 0.052 Uiso 1 1 calc R . .
C6 C 0.5038(3) 0.7611(2) 0.4254(2) 0.0434(7) Uani 1 1 d . . .
H6 H 0.5628 0.8146 0.4089 0.052 Uiso 1 1 calc R . .
C7 C 0.4292(3) 0.6701(2) 0.36607(18) 0.0399(6) Uani 1 1 d . . .
H7 H 0.4400 0.6619 0.3102 0.048 Uiso 1 1 calc R . .
C8 C 0.3382(2) 0.5903(2) 0.38817(16) 0.0312(5) Uani 1 1 d . . .
C9 C 0.2577(3) 0.4904(3) 0.32345(19) 0.0488(7) Uani 1 1 d . . .
H9A H 0.2743 0.4188 0.3512 0.073 Uiso 1 1 calc R . .
H9B H 0.2810 0.4932 0.2696 0.073 Uiso 1 1 calc R . .
H9C H 0.1665 0.4954 0.3083 0.073 Uiso 1 1 calc R . .
C10 C 0.3862(3) 0.7106(3) 0.62585(19) 0.0566(9) Uani 1 1 d . . .
H10A H 0.4073 0.6439 0.6596 0.085 Uiso 1 1 calc R . .
H10B H 0.2975 0.7191 0.6181 0.085 Uiso 1 1 calc R . .
H10C H 0.4442 0.7784 0.6579 0.085 Uiso 1 1 calc R . .
C11 C -0.1871(2) 0.74185(19) 0.41012(15) 0.0242(4) Uani 1 1 d . . .
C12 C -0.2515(2) 0.7469(2) 0.31764(16) 0.0316(5) Uani 1 1 d . . .
C13 C -0.2821(3) 0.8537(2) 0.28582(18) 0.0408(6) Uani 1 1 d . . .
H13 H -0.3259 0.8594 0.2247 0.049 Uiso 1 1 calc R . .
C14 C -0.2483(3) 0.9508(2) 0.3434(2) 0.0449(7) Uani 1 1 d . . .
H14 H -0.2688 1.0214 0.3208 0.054 Uiso 1 1 calc R . .
C15 C -0.1844(3) 0.9441(2) 0.43451(19) 0.0375(6) Uani 1 1 d . . .
H15 H -0.1618 1.0104 0.4727 0.045 Uiso 1 1 calc R . .
C16 C -0.1533(2) 0.8392(2) 0.47017(16) 0.0285(5) Uani 1 1 d . . .
C17 C -0.0891(3) 0.8301(2) 0.56964(17) 0.0400(6) Uani 1 1 d . . .
H17A H -0.0136 0.7931 0.5799 0.060 Uiso 1 1 calc R . .
H17B H -0.1498 0.7852 0.5937 0.060 Uiso 1 1 calc R . .
H17C H -0.0629 0.9062 0.5990 0.060 Uiso 1 1 calc R . .
C18 C -0.2900(3) 0.6411(3) 0.25469(17) 0.0443(7) Uani 1 1 d . . .
H18A H -0.3330 0.6615 0.1943 0.066 Uiso 1 1 calc R . .
H18B H -0.3484 0.5844 0.2727 0.066 Uiso 1 1 calc R . .
H18C H -0.2132 0.6096 0.2568 0.066 Uiso 1 1 calc R . .
C19 C -0.2418(2) 0.56429(19) 0.46966(14) 0.0245(4) Uani 1 1 d . . .
H19A H -0.3233 0.5861 0.4599 0.037 Uiso 1 1 calc R . .
C20 C 0.4759(2) 0.2926(2) 0.07371(18) 0.0337(5) Uani 1 1 d . . .
C21 C 0.4700(4) 0.4118(3) 0.1036(3) 0.0698(11) Uani 1 1 d . A .
H21A H 0.4161 0.4484 0.0538 0.105 Uiso 1 1 calc R . .
H21B H 0.5567 0.4558 0.1249 0.105 Uiso 1 1 calc R . .
H21C H 0.4334 0.4079 0.1515 0.105 Uiso 1 1 calc R . .
C22 C 0.7562(2) 0.26774(19) 0.05735(15) 0.0240(4) Uani 1 1 d . . .
C23 C 0.8162(2) 0.2957(2) 0.15012(15) 0.0282(5) Uani 1 1 d . . .
C24 C 0.8789(2) 0.4092(2) 0.17739(18) 0.0371(6) Uani 1 1 d . . .
H24 H 0.9170 0.4306 0.2386 0.044 Uiso 1 1 calc R . .
C25 C 0.8849(3) 0.4899(2) 0.1148(2) 0.0451(7) Uani 1 1 d . . .
H25 H 0.9281 0.5649 0.1340 0.054 Uiso 1 1 calc R . .
C26 C 0.8273(3) 0.4600(2) 0.0238(2) 0.0441(7) Uani 1 1 d . . .
H26 H 0.8335 0.5150 -0.0178 0.053 Uiso 1 1 calc R . .
C27 C 0.7600(2) 0.3487(2) -0.00691(16) 0.0318(5) Uani 1 1 d . . .
C28 C 0.6936(3) 0.3177(3) -0.10666(17) 0.0463(7) Uani 1 1 d . . .
H28A H 0.6885 0.3871 -0.1391 0.070 Uiso 1 1 calc R . .
H28B H 0.6070 0.2764 -0.1169 0.070 Uiso 1 1 calc R . .
H28C H 0.7432 0.2699 -0.1273 0.070 Uiso 1 1 calc R . .
C29 C 0.8185(3) 0.2070(2) 0.21884(16) 0.0378(6) Uani 1 1 d . . .
H29A H 0.8565 0.2440 0.2783 0.057 Uiso 1 1 calc R . .
H29B H 0.8698 0.1503 0.2118 0.057 Uiso 1 1 calc R . .
H29C H 0.7308 0.1697 0.2104 0.057 Uiso 1 1 calc R . .
C30A C 0.2414(16) 0.0886(14) 0.0753(11) 0.028(2) Uani 0.567(6) 1 d P A 1
C31A C 0.1526(13) 0.1592(12) 0.0232(5) 0.039(2) Uani 0.567(6) 1 d P A 1
C32A C 0.0963(9) 0.2287(8) 0.0692(6) 0.053(2) Uani 0.567(6) 1 d P A 1
H32A H 0.0371 0.2750 0.0367 0.064 Uiso 0.567(6) 1 calc PR A 1
C33A C 0.1283(9) 0.2284(9) 0.1612(7) 0.063(3) Uani 0.567(6) 1 d P A 1
H33A H 0.0914 0.2755 0.1903 0.075 Uiso 0.567(6) 1 calc PR A 1
C34A C 0.2141(8) 0.1599(8) 0.2115(6) 0.054(2) Uani 0.567(6) 1 d P A 1
H34A H 0.2324 0.1606 0.2737 0.065 Uiso 0.567(6) 1 calc PR A 1
C35A C 0.2738(9) 0.0896(9) 0.1714(6) 0.0358(18) Uani 0.567(6) 1 d P A 1
C36A C 0.3678(9) 0.0150(10) 0.2255(7) 0.045(2) Uani 0.567(6) 1 d P A 1
H36A H 0.3713 0.0193 0.2873 0.067 Uiso 0.567(6) 1 calc PR A 1
H36B H 0.4533 0.0416 0.2222 0.067 Uiso 0.567(6) 1 calc PR A 1
H36C H 0.3389 -0.0637 0.2016 0.067 Uiso 0.567(6) 1 calc PR A 1
C37A C 0.1104(19) 0.1551(19) -0.0792(12) 0.059(4) Uani 0.567(6) 1 d P A 1
H37A H 0.0540 0.2113 -0.1017 0.088 Uiso 0.567(6) 1 calc PR A 1
H37B H 0.0643 0.0793 -0.1032 0.088 Uiso 0.567(6) 1 calc PR A 1
H37C H 0.1862 0.1722 -0.0976 0.088 Uiso 0.567(6) 1 calc PR A 1
C30B C 0.221(2) 0.106(2) 0.0543(15) 0.028(2) Uani 0.433(6) 1 d P A 2
C31B C 0.1387(18) 0.1621(16) -0.0119(8) 0.039(2) Uani 0.433(6) 1 d P A 2
C32B C 0.0782(12) 0.2392(11) 0.0209(8) 0.053(2) Uani 0.433(6) 1 d P A 2
H32B H 0.0234 0.2825 -0.0196 0.064 Uiso 0.433(6) 1 calc PR A 2
C33B C 0.0970(13) 0.2535(13) 0.1124(10) 0.063(3) Uani 0.433(6) 1 d P A 2
H33B H 0.0566 0.3072 0.1325 0.075 Uiso 0.433(6) 1 calc PR A 2
C34B C 0.1747(12) 0.1891(12) 0.1732(9) 0.054(2) Uani 0.433(6) 1 d P A 2
H34B H 0.1849 0.1981 0.2341 0.065 Uiso 0.433(6) 1 calc PR A 2
C35B C 0.2394(12) 0.1095(14) 0.1450(9) 0.0358(18) Uani 0.433(6) 1 d P A 2
C36B C 0.3271(13) 0.0402(14) 0.2119(10) 0.045(2) Uani 0.433(6) 1 d P A 2
H36D H 0.4111 0.0496 0.2038 0.067 Uiso 0.433(6) 1 calc PR A 2
H36E H 0.2887 -0.0401 0.2024 0.067 Uiso 0.433(6) 1 calc PR A 2
H36F H 0.3376 0.0668 0.2721 0.067 Uiso 0.433(6) 1 calc PR A 2
C37B C 0.126(3) 0.147(3) -0.1059(19) 0.059(4) Uani 0.433(6) 1 d P A 2
H37D H 0.2109 0.1556 -0.1119 0.088 Uiso 0.433(6) 1 calc PR A 2
H37E H 0.0779 0.2032 -0.1397 0.088 Uiso 0.433(6) 1 calc PR A 2
H37F H 0.0793 0.0703 -0.1286 0.088 Uiso 0.433(6) 1 calc PR A 2
C38 C 0.2511(2) -0.0803(2) 0.00105(15) 0.0270(5) Uani 1 1 d . . .
H38A H 0.1671 -0.1068 0.0018 0.041 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
O3 Mo1 O3 106.96(5) . 2_566 y
O3 Mo1 N2 92.10(7) . . ?
O3 Mo1 N2 88.37(7) 2_566 . ?
O3 Mo1 N1 91.22(7) . . ?
O3 Mo1 N1 88.44(7) 2_566 . ?
N2 Mo1 N1 175.94(7) . . ?
O3 Mo1 O1 94.39(6) . . ?
O3 Mo1 O1 158.64(6) 2_566 . ?
N2 Mo1 O1 91.44(7) . . ?
N1 Mo1 O1 90.62(7) . . ?
O3 Mo1 O2 154.62(6) . . ?
O3 Mo1 O2 98.41(6) 2_566 . ?
N2 Mo1 O2 89.00(7) . . ?
N1 Mo1 O2 89.00(7) . . ?
O1 Mo1 O2 60.23(6) . . y
O3 Mo1 Mo1 54.42(4) . 2_566 ?
O3 Mo1 Mo1 52.55(4) 2_566 2_566 ?
N2 Mo1 Mo1 90.36(5) . 2_566 ?
N1 Mo1 Mo1 89.69(5) . 2_566 ?
O1 Mo1 Mo1 148.80(5) . 2_566 ?
O2 Mo1 Mo1 150.96(5) . 2_566 ?
O3 Mo1 C1 124.54(7) . . ?
O3 Mo1 C1 128.48(7) 2_566 . ?
N2 Mo1 C1 90.63(7) . . ?
N1 Mo1 C1 89.40(7) . . ?
O1 Mo1 C1 30.16(7) . . ?
O2 Mo1 C1 30.07(7) . . ?
Mo1 Mo1 C1 178.60(6) 2_566 . ?
O6 Mo2 O6 106.89(5) 2_655 . y
O6 Mo2 N4 91.74(7) 2_655 . ?
O6 Mo2 N4 87.74(7) . . ?
O6 Mo2 N3 91.73(7) 2_655 . ?
O6 Mo2 N3 88.67(7) . . ?
N4 Mo2 N3 175.61(7) . . ?
O6 Mo2 O4 94.56(7) 2_655 . ?
O6 Mo2 O4 158.55(6) . . ?
N4 Mo2 O4 92.16(7) . . ?
N3 Mo2 O4 90.26(7) . . ?
O6 Mo2 O5 154.89(7) 2_655 . ?
O6 Mo2 O5 98.21(7) . . ?
N4 Mo2 O5 88.43(7) . . ?
N3 Mo2 O5 89.58(6) . . ?
O4 Mo2 O5 60.36(7) . . y
O6 Mo2 Mo2 54.60(5) 2_655 2_655 ?
O6 Mo2 Mo2 52.29(4) . 2_655 ?
N4 Mo2 Mo2 89.51(5) . 2_655 ?
N3 Mo2 Mo2 90.30(5) . 2_655 ?
O4 Mo2 Mo2 149.15(5) . 2_655 ?
O5 Mo2 Mo2 150.49(5) . 2_655 ?
O6 Mo2 C20 124.80(8) 2_655 . ?
O6 Mo2 C20 128.31(8) . . ?
N4 Mo2 C20 90.54(8) . . ?
N3 Mo2 C20 89.69(7) . . ?
O4 Mo2 C20 30.24(7) . . ?
O5 Mo2 C20 30.12(7) . . ?
Mo2 Mo2 C20 179.39(6) 2_655 . ?
C1 O1 Mo1 90.80(14) . . ?
C1 O2 Mo1 90.04(14) . . ?
Mo1 O3 Mo1 73.03(5) . 2_566 y
C20 O4 Mo2 90.58(15) . . ?
C20 O5 Mo2 90.55(14) . . ?
Mo2 O6 Mo2 73.11(5) 2_655 . y
C19 N1 C3 117.91(19) 2_566 . ?
C19 N1 Mo1 119.06(14) 2_566 . ?
C3 N1 Mo1 123.02(14) . . ?
C19 N2 C11 116.77(19) . . ?
C19 N2 Mo1 118.87(15) . . ?
C11 N2 Mo1 124.34(14) . . ?
C38 N3 C22 117.45(18) 2_655 . ?
C38 N3 Mo2 118.12(14) 2_655 . ?
C22 N3 Mo2 124.36(14) . . ?
C38 N4 C30A 117.0(8) . . ?
C38 N4 C30B 117.9(10) . . ?
C30A N4 C30B 15.3(10) . . ?
C38 N4 Mo2 119.40(16) . . ?
C30A N4 Mo2 122.9(8) . . ?
C30B N4 Mo2 122.3(10) . . ?
O2 C1 O1 118.9(2) . . ?
O2 C1 C2 120.7(2) . . ?
O1 C1 C2 120.4(2) . . ?
O2 C1 Mo1 59.88(11) . . ?
O1 C1 Mo1 59.04(11) . . ?
C2 C1 Mo1 178.2(2) . . ?
C8 C3 C4 121.8(2) . . ?
C8 C3 N1 119.4(2) . . ?
C4 C3 N1 118.6(2) . . ?
C5 C4 C3 117.5(2) . . ?
C5 C4 C10 121.1(2) . . ?
C3 C4 C10 121.4(2) . . ?
C6 C5 C4 121.7(3) . . ?
C5 C6 C7 119.8(2) . . ?
C6 C7 C8 121.3(2) . . ?
C7 C8 C3 117.8(2) . . ?
C7 C8 C9 121.1(2) . . ?
C3 C8 C9 121.1(2) . . ?
C12 C11 C16 122.3(2) . . ?
C12 C11 N2 119.4(2) . . ?
C16 C11 N2 118.3(2) . . ?
C13 C12 C11 117.6(2) . . ?
C13 C12 C18 120.8(2) . . ?
C11 C12 C18 121.5(2) . . ?
C14 C13 C12 121.1(2) . . ?
C13 C14 C15 120.4(2) . . ?
C14 C15 C16 120.9(2) . . ?
C15 C16 C11 117.7(2) . . ?
C15 C16 C17 121.2(2) . . ?
C11 C16 C17 121.1(2) . . ?
N2 C19 N1 121.7(2) . 2_566 ?
O5 C20 O4 118.5(2) . . ?
O5 C20 C21 120.4(3) . . ?
O4 C20 C21 121.1(3) . . ?
O5 C20 Mo2 59.34(12) . . ?
O4 C20 Mo2 59.17(12) . . ?
C21 C20 Mo2 178.4(2) . . ?
C27 C22 C23 122.0(2) . . ?
C27 C22 N3 119.35(19) . . ?
C23 C22 N3 118.7(2) . . ?
C24 C23 C22 117.9(2) . . ?
C24 C23 C29 120.1(2) . . ?
C22 C23 C29 121.9(2) . . ?
C25 C24 C23 120.8(2) . . ?
C24 C25 C26 120.3(2) . . ?
C25 C26 C27 121.1(3) . . ?
C22 C27 C26 117.8(2) . . ?
C22 C27 C28 121.4(2) . . ?
C26 C27 C28 120.8(2) . . ?
N4 C30A C31A 117.1(12) . . ?
N4 C30A C35A 122.0(7) . . ?
C31A C30A C35A 120.7(14) . . ?
C32A C31A C30A 118.0(10) . . ?
C32A C31A C37A 119.9(11) . . ?
C30A C31A C37A 121.9(14) . . ?
C33A C32A C31A 120.5(8) . . ?
C32A C33A C34A 121.4(9) . . ?
C33A C34A C35A 121.5(8) . . ?
C34A C35A C30A 117.9(8) . . ?
C34A C35A C36A 122.0(8) . . ?
C30A C35A C36A 120.1(9) . . ?
C35B C30B C31B 128(2) . . ?
C35B C30B N4 112.2(10) . . ?
C31B C30B N4 120(2) . . ?
C30B C31B C32B 114.0(15) . . ?
C30B C31B C37B 122(2) . . ?
C32B C31B C37B 124.0(15) . . ?
C31B C32B C33B 121.9(12) . . ?
C34B C33B C32B 120.3(12) . . ?
C33B C34B C35B 121.1(11) . . ?
C30B C35B C34B 114.6(12) . . ?
C30B C35B C36B 124.1(13) . . ?
C34B C35B C36B 121.2(12) . . ?
N3 C38 N4 122.3(2) 2_655 . ?
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 O3 1.9130(15) . y
Mo1 O3 1.9596(15) 2_566 y
Mo1 N2 2.1111(19) . y
Mo1 N1 2.1167(19) . y
Mo1 O1 2.1777(16) . y
Mo1 O2 2.1965(16) . y
Mo1 Mo1 2.3048(4) 2_566 y
Mo1 C1 2.539(2) . ?
Mo2 O6 1.9070(15) 2_655 y
Mo2 O6 1.9648(15) . y
Mo2 N4 2.1135(19) . y
Mo2 N3 2.1259(18) . y
Mo2 O4 2.1763(16) . y
Mo2 O5 2.1800(16) . y
Mo2 Mo2 2.3064(4) 2_655 y
Mo2 C20 2.534(2) . ?
O1 C1 1.276(3) . ?
O2 C1 1.273(3) . ?
O3 Mo1 1.9597(15) 2_566 ?
O4 C20 1.276(3) . ?
O5 C20 1.272(3) . ?
O6 Mo2 1.9070(15) 2_655 ?
N1 C19 1.327(3) 2_566 ?
N1 C3 1.441(3) . ?
N2 C19 1.320(3) . ?
N2 C11 1.447(3) . ?
N3 C38 1.313(3) 2_655 ?
N3 C22 1.442(3) . ?
N4 C38 1.318(3) . ?
N4 C30A 1.41(2) . ?
N4 C30B 1.53(2) . ?
C1 C2 1.494(3) . ?
C3 C8 1.400(3) . ?
C3 C4 1.402(3) . ?
C4 C5 1.391(4) . ?
C4 C10 1.502(4) . ?
C5 C6 1.375(4) . ?
C6 C7 1.379(4) . ?
C7 C8 1.391(3) . ?
C8 C9 1.507(4) . ?
C11 C12 1.397(3) . ?
C11 C16 1.401(3) . ?
C12 C13 1.396(4) . ?
C12 C18 1.500(3) . ?
C13 C14 1.376(4) . ?
C14 C15 1.379(4) . ?
C15 C16 1.394(3) . ?
C16 C17 1.500(3) . ?
C19 N1 1.327(3) 2_566 ?
C20 C21 1.489(4) . ?
C22 C27 1.393(3) . ?
C22 C23 1.402(3) . ?
C23 C24 1.396(3) . ?
C23 C29 1.497(3) . ?
C24 C25 1.375(4) . ?
C25 C26 1.379(4) . ?
C26 C27 1.394(3) . ?
C27 C28 1.511(3) . ?
C30A C31A 1.422(13) . ?
C30A C35A 1.432(17) . ?
C31A C32A 1.417(17) . ?
C31A C37A 1.520(18) . ?
C32A C33A 1.371(13) . ?
C33A C34A 1.377(11) . ?
C34A C35A 1.391(13) . ?
C35A C36A 1.500(9) . ?
C30B C35B 1.37(3) . ?
C30B C31B 1.377(18) . ?
C31B C32B 1.39(2) . ?
C31B C37B 1.44(2) . ?
C32B C33B 1.390(16) . ?
C33B C34B 1.368(17) . ?
C34B C35B 1.40(2) . ?
C35B C36B 1.505(12) . ?
C38 N3 1.313(3) 2_655 ?
