#------------------------------------------------------------------------------
#$Date: 2019-11-21 12:28:31 +0200 (Thu, 21 Nov 2019) $
#$Revision: 231124 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/34/60/4346011.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_4346011
loop_
_publ_author_name
'F. Albert Cotton'
'Zhong Li'
'Chun Y. Liu'
'Carlos A. Murillo'
'Qinliang Zhao'
_publ_section_title
;
 Transition from a Nonbonding to a Bonding Interaction in a Tetranuclear
 [Mo2]2(mu-OR)4 Cluster
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6387
_journal_page_last               6395
_journal_paper_doi               10.1021/ic060604p
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety         'C68 H80 Mo4 N8 O12, 2(C H2 Cl2)'
_chemical_formula_sum            'C70 H84 Cl4 Mo4 N8 O12'
_chemical_formula_weight         1755.01
_chemical_name_common            '[Mo2(C15H15N2O2)2]2(OCH2CH3)4, 2CH2Cl2)'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                104.812(2)
_cell_angle_beta                 106.064(2)
_cell_angle_gamma                108.693(2)
_cell_formula_units_Z            1
_cell_length_a                   10.4659(12)
_cell_length_b                   14.7445(17)
_cell_length_c                   14.9192(17)
_cell_measurement_temperature    213(2)
_cell_volume                     1939.9(4)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_computing_molecular_graphics    XP
_computing_publication_material  XCIF
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measured_fraction_theta_full 0.953
_diffrn_measured_fraction_theta_max 0.953
_diffrn_measurement_device_type  'BRUKER SMART 1000'
_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  0.0137
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13216
_diffrn_reflns_theta_full        27.54
_diffrn_reflns_theta_max         27.54
_diffrn_reflns_theta_min         2.12
_diffrn_standards_number         'none, area detector'
_exptl_absorpt_coefficient_mu    0.831
_exptl_absorpt_correction_T_max  0.9365
_exptl_absorpt_correction_T_min  0.8515
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             892
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.215
_refine_diff_density_min         -0.851
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         8543
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.164
_refine_ls_R_factor_all          0.0426
_refine_ls_R_factor_gt           0.0361
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0646P)²+2.1256P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1052
_refine_ls_wR_factor_ref         0.1120
_reflns_number_gt                7381
_reflns_number_total             8543
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060604psi20060411_123409.cif
_cod_data_source_block           xl-4
_cod_database_code               4346011
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 2.09968(3) 0.986152(19) 0.62290(2) 0.02500(9) Uani 1 1 d . C .
Mo2 Mo 2.02957(3) 1.106652(19) 0.62122(2) 0.02500(9) Uani 1 1 d . . .
N1 N 2.3071(3) 1.0919(2) 0.7373(2) 0.0292(6) Uani 1 1 d . . .
N2 N 2.2345(3) 1.2222(2) 0.7336(2) 0.0303(6) Uani 1 1 d . . .
N3 N 2.0101(3) 0.9537(2) 0.7289(2) 0.0300(6) Uani 1 1 d . . .
N4 N 1.9410(3) 1.0859(2) 0.7293(2) 0.0286(5) Uani 1 1 d . . .
O11 O 2.7198(3) 0.9498(2) 0.8958(2) 0.0415(6) Uani 1 1 d . . .
O14 O 1.7057(3) 1.3492(2) 0.8847(2) 0.0424(6) Uani 1 1 d . . .
O1 O 1.9337(3) 0.85202(17) 0.49875(18) 0.0317(5) Uani 1 1 d D . .
O2 O 2.1794(2) 0.97153(17) 0.50416(17) 0.0298(5) Uani 1 1 d D . .
C10 C 2.3373(4) 1.1920(3) 0.7721(3) 0.0321(7) Uani 1 1 d . . .
H10A H 2.4288 1.2404 0.8227 0.039 Uiso 1 1 calc R . .
C11 C 2.4142(3) 1.0595(2) 0.7830(3) 0.0282(6) Uani 1 1 d . . .
C12 C 2.4371(4) 0.9827(3) 0.7208(3) 0.0351(7) Uani 1 1 d . . .
H12A H 2.3828 0.9542 0.6508 0.042 Uiso 1 1 calc R . .
C13 C 2.5391(4) 0.9485(3) 0.7619(3) 0.0380(8) Uani 1 1 d . . .
H13A H 2.5537 0.8970 0.7194 0.046 Uiso 1 1 calc R . .
C14 C 2.6197(4) 0.9889(3) 0.8642(3) 0.0324(7) Uani 1 1 d . . .
C15 C 2.5958(4) 1.0631(3) 0.9272(3) 0.0374(7) Uani 1 1 d . . .
H15A H 2.6488 1.0901 0.9973 0.045 Uiso 1 1 calc R . .
C16 C 2.4927(4) 1.0973(3) 0.8859(3) 0.0346(7) Uani 1 1 d . . .
H16A H 2.4761 1.1471 0.9289 0.042 Uiso 1 1 calc R . .
C17 C 2.8065(5) 0.9909(4) 1.0009(3) 0.0527(10) Uani 1 1 d . . .
H17A H 2.8723 0.9578 1.0140 0.079 Uiso 1 1 calc R . .
H17B H 2.7430 0.9782 1.0372 0.079 Uiso 1 1 calc R . .
H17C H 2.8633 1.0648 1.0233 0.079 Uiso 1 1 calc R . .
C21 C 2.2740(4) 1.3304(2) 0.7601(3) 0.0302(7) Uani 1 1 d . A .
C22 C 2.1654(4) 1.3663(3) 0.7583(3) 0.0367(8) Uani 1 1 d . . .
H22A H 2.0701 1.3196 0.7445 0.044 Uiso 1 1 calc R . .
C23 C 2.1956(4) 1.4692(3) 0.7767(3) 0.0408(8) Uani 1 1 d . A .
H23A H 2.1203 1.4914 0.7736 0.049 Uiso 1 1 calc R . .
C24 C 2.3352(4) 1.5396(3) 0.7995(3) 0.0397(8) Uani 1 1 d D . .
C25 C 2.4455(4) 1.5066(3) 0.8036(4) 0.0471(10) Uani 1 1 d . A .
H25A H 2.5416 1.5544 0.8210 0.057 Uiso 1 1 calc R . .
C26 C 2.4134(4) 1.4018(3) 0.7819(3) 0.0426(9) Uani 1 1 d . . .
H26A H 2.4880 1.3794 0.7822 0.051 Uiso 1 1 calc R A .
O12A O 2.342(6) 1.635(3) 0.804(8) 0.063(16) Uani 0.28(12) 1 d PD A 1
C27A C 2.487(5) 1.708(3) 0.831(6) 0.068(13) Uani 0.28(12) 1 d PD A 1
H27A H 2.4859 1.7726 0.8269 0.103 Uiso 0.28(12) 1 calc PR A 1
H27B H 2.5277 1.6810 0.7846 0.103 Uiso 0.28(12) 1 calc PR A 1
H27C H 2.5471 1.7205 0.8988 0.103 Uiso 0.28(12) 1 calc PR A 1
O12B O 2.358(2) 1.6420(10) 0.822(3) 0.049(3) Uani 0.72(12) 1 d PD A 2
C27B C 2.500(2) 1.7209(16) 0.852(2) 0.074(5) Uani 0.72(12) 1 d PD A 2
H27D H 2.4974 1.7880 0.8703 0.110 Uiso 0.72(12) 1 calc PR A 2
H27E H 2.5316 1.7102 0.7958 0.110 Uiso 0.72(12) 1 calc PR A 2
H27F H 2.5690 1.7181 0.9087 0.110 Uiso 0.72(12) 1 calc PR A 2
C30 C 1.9471(4) 1.0124(3) 0.7635(3) 0.0311(7) Uani 1 1 d . C .
H30A H 1.9078 1.0018 0.8114 0.037 Uiso 1 1 calc R . .
C31 C 1.9963(4) 0.8651(2) 0.7541(2) 0.0297(6) Uani 1 1 d . B .
C32 C 2.1096(4) 0.8325(3) 0.7638(3) 0.0355(7) Uani 1 1 d . . .
H32A H 2.1947 0.8712 0.7570 0.043 Uiso 1 1 calc R . .
C33 C 2.0981(4) 0.7438(3) 0.7834(3) 0.0398(8) Uani 1 1 d . B .
H33A H 2.1747 0.7226 0.7890 0.048 Uiso 1 1 calc R . .
C34 C 1.9748(4) 0.6866(3) 0.7948(3) 0.0392(8) Uani 1 1 d . . .
C35 C 1.8622(4) 0.7183(3) 0.7870(3) 0.0438(9) Uani 1 1 d . B .
H35 H 1.7788 0.6803 0.7960 0.053 Uiso 1 1 calc R . .
C36 C 1.8731(4) 0.8068(3) 0.7657(3) 0.0378(8) Uani 1 1 d . . .
H36A H 1.7956 0.8271 0.7591 0.045 Uiso 1 1 calc R B .
O13 O 1.9732(3) 0.5995(2) 0.8135(3) 0.0540(8) Uani 1 1 d . B 1
C37 C 1.8439(6) 0.5336(4) 0.8175(5) 0.0745(16) Uani 1 1 d . B 1
H37A H 1.8596 0.4779 0.8349 0.112 Uiso 1 1 calc R B 1
H37B H 1.7636 0.5049 0.7523 0.112 Uiso 1 1 calc R B 1
H37C H 1.8201 0.5730 0.8681 0.112 Uiso 1 1 calc R B 1
C41 C 1.8853(4) 1.1541(2) 0.7736(3) 0.0285(6) Uani 1 1 d . C 1
C42 C 1.9284(4) 1.1996(3) 0.8766(3) 0.0360(7) Uani 1 1 d . C 1
H42A H 1.9969 1.1855 0.9199 0.043 Uiso 1 1 calc R C 1
C43 C 1.8722(4) 1.2659(3) 0.9174(3) 0.0394(8) Uani 1 1 d . C 1
H43A H 1.9026 1.2963 0.9876 0.047 Uiso 1 1 calc R C 1
C44 C 1.7710(4) 1.2870(3) 0.8535(3) 0.0337(7) Uani 1 1 d . C 1
C45 C 1.7294(4) 1.2437(3) 0.7509(3) 0.0392(8) Uani 1 1 d . C 1
H45A H 1.6622 1.2588 0.7076 0.047 Uiso 1 1 calc R C 1
C46 C 1.7863(4) 1.1777(3) 0.7110(3) 0.0369(7) Uani 1 1 d . C 1
H46A H 1.7576 1.1488 0.6409 0.044 Uiso 1 1 calc R C 1
C47 C 1.7513(6) 1.4015(4) 0.9895(4) 0.0608(12) Uani 1 1 d . C 1
H47A H 1.6970 1.4426 1.0009 0.091 Uiso 1 1 calc R C 1
H47B H 1.8553 1.4464 1.0185 0.091 Uiso 1 1 calc R C 1
H47C H 1.7329 1.3514 1.0210 0.091 Uiso 1 1 calc R C 1
C1A C 1.8182(17) 0.7674(13) 0.500(3) 0.0407(14) Uiso 0.30 1 d PD D 1
H1A1 H 1.8517 0.7571 0.5630 0.049 Uiso 0.30 1 calc PR D 1
H1A2 H 1.7922 0.7036 0.4440 0.049 Uiso 0.30 1 calc PR D 1
C2A C 1.6839(12) 0.7908(14) 0.4893(15) 0.075(3) Uiso 0.30 1 d PD D 1
H2A1 H 1.6067 0.7341 0.4909 0.113 Uiso 0.30 1 calc PR D 1
H2A2 H 1.6497 0.7992 0.4259 0.113 Uiso 0.30 1 calc PR D 1
H2A3 H 1.7101 0.8540 0.5445 0.113 Uiso 0.30 1 calc PR D 1
C1B C 1.7998(12) 0.7746(9) 0.4930(15) 0.0407(14) Uiso 0.40 1 d PD D 2
H1B1 H 1.7184 0.7561 0.4299 0.049 Uiso 0.40 1 calc PR D 2
H1B2 H 1.7746 0.8027 0.5492 0.049 Uiso 0.40 1 calc PR D 2
C2B C 1.8244(16) 0.6780(8) 0.4974(12) 0.075(3) Uiso 0.40 1 d PD D 2
H2B1 H 1.7350 0.6255 0.4916 0.113 Uiso 0.40 1 calc PR D 2
H2B2 H 1.9027 0.6964 0.5610 0.113 Uiso 0.40 1 calc PR D 2
H2B3 H 1.8512 0.6514 0.4423 0.113 Uiso 0.40 1 calc PR D 2
C1C C 1.8369(15) 0.7573(9) 0.4953(16) 0.0407(14) Uiso 0.30 1 d PD D 3
H1C1 H 1.7502 0.7274 0.4323 0.049 Uiso 0.30 1 calc PR D 3
H1C2 H 1.8043 0.7735 0.5505 0.049 Uiso 0.30 1 calc PR D 3
C2C C 1.889(2) 0.6749(14) 0.5015(16) 0.075(3) Uiso 0.30 1 d PD D 3
H2C1 H 1.8099 0.6142 0.4955 0.113 Uiso 0.30 1 calc PR D 3
H2C2 H 1.9703 0.7004 0.5658 0.113 Uiso 0.30 1 calc PR D 3
H2C3 H 1.9218 0.6568 0.4473 0.113 Uiso 0.30 1 calc PR D 3
C3A C 2.2959(11) 1.0591(7) 0.5060(8) 0.0520(15) Uiso 0.56(2) 1 d PD D 1
H3A1 H 2.3225 1.1199 0.5652 0.062 Uiso 0.56(2) 1 calc PR D 1
H3A2 H 2.2591 1.0738 0.4460 0.062 Uiso 0.56(2) 1 calc PR D 1
C4A C 2.430(2) 1.042(2) 0.509(4) 0.54(4) Uiso 0.56(2) 1 d PD D 1
H4A1 H 2.5038 1.1037 0.5110 0.804 Uiso 0.56(2) 1 calc PR D 1
H4A2 H 2.4058 0.9837 0.4497 0.804 Uiso 0.56(2) 1 calc PR D 1
H4A3 H 2.4686 1.0288 0.5690 0.804 Uiso 0.56(2) 1 calc PR D 1
C3B C 2.3178(12) 1.0415(10) 0.5100(10) 0.0520(15) Uiso 0.44(2) 1 d PD D 2
H3B1 H 2.3044 1.0973 0.4901 0.062 Uiso 0.44(2) 1 calc PR D 2
H3B2 H 2.3494 1.0040 0.4627 0.062 Uiso 0.44(2) 1 calc PR D 2
C4B C 2.436(3) 1.088(4) 0.615(2) 0.54(4) Uiso 0.44(2) 1 d PD D 2
H4B1 H 2.5271 1.1330 0.6160 0.804 Uiso 0.44(2) 1 calc PR D 2
H4B2 H 2.4490 1.0328 0.6354 0.804 Uiso 0.44(2) 1 calc PR D 2
H4B3 H 2.4065 1.1273 0.6620 0.804 Uiso 0.44(2) 1 calc PR D 2
Cl1 Cl 2.743(4) 1.280(3) 0.512(3) 0.336(8) Uiso 0.25 1 d PD E 1
C1S C 2.821(7) 1.418(3) 0.544(3) 0.164(10) Uiso 0.25 1 d PD E 1
H1S1 H 2.9079 1.4547 0.6074 0.197 Uiso 0.25 1 calc PR E 1
H1S2 H 2.7489 1.4470 0.5489 0.197 Uiso 0.25 1 calc PR E 1
Cl2 Cl 2.865(2) 1.4209(15) 0.4361(14) 0.220(4) Uiso 0.25 1 d PD E 1
Cl1B Cl 2.890(3) 1.448(2) 0.557(2) 0.336(8) Uiso 0.30 1 d PD F 2
C1SB C 2.803(3) 1.309(2) 0.522(5) 0.164(10) Uiso 0.30 1 d PD F 2
H1S3 H 2.8176 1.2766 0.4618 0.197 Uiso 0.30 1 calc PR F 2
H1S4 H 2.8561 1.2928 0.5762 0.197 Uiso 0.30 1 calc PR F 2
Cl2B Cl 2.6109(18) 1.2471(13) 0.4960(12) 0.220(4) Uiso 0.30 1 d PD F 2
Cl1C Cl 2.529(3) 1.461(2) 0.448(2) 0.336(8) Uiso 0.25 1 d PD . 3
C1SC C 2.574(4) 1.354(3) 0.432(4) 0.164(10) Uiso 0.25 1 d PD G 3
H1S5 H 2.4925 1.2973 0.3716 0.197 Uiso 0.25 1 calc PR G 3
H1S6 H 2.5693 1.3334 0.4887 0.197 Uiso 0.25 1 calc PR G 3
Cl2C Cl 2.740(2) 1.3494(15) 0.4185(15) 0.220(4) Uiso 0.25 1 d PD G 3
Cl1D Cl 2.615(4) 1.335(3) 0.492(3) 0.336(8) Uiso 0.20 1 d PD H 4
C1SD C 2.796(5) 1.373(5) 0.582(3) 0.164(10) Uiso 0.20 1 d PD H 4
H1S7 H 2.8621 1.4459 0.6022 0.197 Uiso 0.20 1 calc PR H 4
H1S8 H 2.7977 1.3544 0.6404 0.197 Uiso 0.20 1 calc PR H 4
Cl2D Cl 2.816(3) 1.284(2) 0.485(2) 0.220(4) Uiso 0.20 1 d PD H 4
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'
Cl Cl 0.1484 0.1585 '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
N1 Mo1 O1 160.68(10) . . y
N1 Mo1 N3 92.69(11) . . y
O1 Mo1 N3 94.60(10) . . y
N1 Mo1 Mo2 91.77(7) . . y
O1 Mo1 Mo2 105.76(7) . . y
N3 Mo1 Mo2 92.36(7) . . y
N1 Mo1 O2 94.33(10) . . y
O1 Mo1 O2 74.15(9) . . y
N3 Mo1 O2 162.91(10) . . y
Mo2 Mo1 O2 102.96(6) . . y
N4 Mo2 O1 160.82(10) . 2_976 y
N4 Mo2 N2 92.38(11) . . y
O1 Mo2 N2 94.64(10) 2_976 . y
N4 Mo2 Mo1 91.77(7) . . y
O1 Mo2 Mo1 105.72(6) 2_976 . y
N2 Mo2 Mo1 92.45(7) . . y
N4 Mo2 O2 94.66(10) . 2_976 y
O1 Mo2 O2 74.07(9) 2_976 2_976 y
N2 Mo2 O2 162.85(10) . 2_976 y
Mo1 Mo2 O2 102.92(6) . 2_976 y
C10 N1 C11 118.1(3) . . ?
C10 N1 Mo1 119.3(2) . . ?
C11 N1 Mo1 122.5(2) . . ?
C10 N2 C21 118.3(3) . . ?
C10 N2 Mo2 118.0(2) . . ?
C21 N2 Mo2 123.2(2) . . ?
C30 N3 C31 118.2(3) . . ?
C30 N3 Mo1 117.6(2) . . ?
C31 N3 Mo1 123.6(2) . . ?
C30 N4 C41 118.1(3) . . ?
C30 N4 Mo2 119.4(2) . . ?
C41 N4 Mo2 122.3(2) . . ?
C14 O11 C17 117.0(3) . . ?
C44 O14 C47 118.1(3) . . ?
C1C O1 C1A 11.7(10) . . ?
C1C O1 C1B 21.0(6) . . ?
C1A O1 C1B 10.2(10) . . ?
C1C O1 Mo1 130.9(9) . . ?
C1A O1 Mo1 128.1(14) . . ?
C1B O1 Mo1 129.8(8) . . ?
C1C O1 Mo2 129.3(9) . 2_976 ?
C1A O1 Mo2 131.7(14) . 2_976 ?
C1B O1 Mo2 126.8(8) . 2_976 ?
Mo1 O1 Mo2 99.52(9) . 2_976 ?
C3B O2 C3A 15.9(7) . . ?
C3B O2 Mo1 125.7(5) . . ?
C3A O2 Mo1 121.0(5) . . ?
C3B O2 Mo2 128.5(6) . 2_976 ?
C3A O2 Mo2 120.4(5) . 2_976 ?
Mo1 O2 Mo2 97.81(9) . 2_976 ?
N1 C10 N2 118.5(3) . . ?
C16 C11 C12 118.3(3) . . ?
C16 C11 N1 123.4(3) . . ?
C12 C11 N1 118.3(3) . . ?
C13 C12 C11 120.3(3) . . ?
C14 C13 C12 120.9(3) . . ?
C13 C14 O11 115.5(3) . . ?
C13 C14 C15 119.6(3) . . ?
O11 C14 C15 124.9(3) . . ?
C14 C15 C16 119.5(3) . . ?
C11 C16 C15 121.4(3) . . ?
C26 C21 C22 117.7(3) . . ?
C26 C21 N2 123.4(3) . . ?
C22 C21 N2 118.8(3) . . ?
C23 C22 C21 121.1(3) . . ?
C24 C23 C22 120.6(3) . . ?
O12A C24 C23 112.7(19) . . ?
O12A C24 C25 127.3(19) . . ?
C23 C24 C25 119.5(3) . . ?
O12A C24 O12B 11(5) . . ?
C23 C24 O12B 117.0(8) . . ?
C25 C24 O12B 123.4(8) . . ?
C24 C25 C26 119.7(3) . . ?
C21 C26 C25 121.4(3) . . ?
C24 O12A C27A 112(3) . . ?
C24 O12B C27B 120.9(14) . . ?
N4 C30 N3 118.8(3) . . ?
C36 C31 C32 118.0(3) . . ?
C36 C31 N3 123.1(3) . . ?
C32 C31 N3 118.8(3) . . ?
C33 C32 C31 121.0(3) . . ?
C34 C33 C32 120.3(3) . . ?
O13 C34 C33 115.9(3) . . ?
O13 C34 C35 124.3(3) . . ?
C33 C34 C35 119.8(3) . . ?
C34 C35 C36 119.8(3) . . ?
C31 C36 C35 121.1(3) . . ?
C34 O13 C37 118.0(3) . . ?
C42 C41 C46 118.5(3) . . ?
C42 C41 N4 122.7(3) . . ?
C46 C41 N4 118.8(3) . . ?
C41 C42 C43 121.2(3) . . ?
C42 C43 C44 119.5(3) . . ?
O14 C44 C45 115.5(3) . . ?
O14 C44 C43 124.8(3) . . ?
C45 C44 C43 119.8(3) . . ?
C44 C45 C46 120.2(3) . . ?
C45 C46 C41 120.7(3) . . ?
O1 C1A C2A 109.6(9) . . ?
O1 C1B C2B 109.0(7) . . ?
O1 C1C C2C 119.3(12) . . ?
O2 C3A C4A 113.7(11) . . ?
O2 C3B C4B 111.8(11) . . ?
Cl1 C1S Cl2 98.6(9) . . ?
Cl2B C1SB Cl1B 119.5(19) . . ?
C1SC Cl1C Cl1C 134(3) . 2_:86 ?
Cl1C C1SC Cl2C 127(2) . . ?
C1SD Cl1D Cl2D 46.6(7) . . ?
Cl2D C1SD Cl1D 86.7(10) . . ?
C1SD Cl2D Cl1D 46.6(6) . . ?
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 N1 2.115(3) . y
Mo1 O1 2.122(2) . y
Mo1 N3 2.128(3) . y
Mo1 Mo2 2.1317(4) . y
Mo1 O2 2.149(2) . y
Mo2 N4 2.110(3) . y
Mo2 O1 2.124(2) 2_976 y
Mo2 N2 2.126(3) . y
Mo2 O2 2.151(2) 2_976 y
N1 C10 1.330(4) . ?
N1 C11 1.427(4) . ?
N2 C10 1.334(4) . ?
N2 C21 1.428(4) . ?
N3 C30 1.333(4) . ?
N3 C31 1.424(4) . ?
N4 C30 1.322(4) . ?
N4 C41 1.428(4) . ?
O11 C14 1.380(4) . ?
O11 C17 1.422(5) . ?
O14 C44 1.373(4) . ?
O14 C47 1.415(5) . ?
O1 C1C 1.417(9) . ?
O1 C1A 1.440(10) . ?
O1 C1B 1.460(8) . ?
O1 Mo2 2.124(2) 2_976 ?
O2 C3B 1.447(9) . ?
O2 C3A 1.451(7) . ?
O2 Mo2 2.151(2) 2_976 ?
C11 C16 1.384(5) . ?
C11 C12 1.400(5) . ?
C12 C13 1.382(5) . ?
C13 C14 1.378(5) . ?
C14 C15 1.387(5) . ?
C15 C16 1.392(5) . ?
C21 C26 1.386(5) . ?
C21 C22 1.396(5) . ?
C22 C23 1.382(5) . ?
C23 C24 1.379(5) . ?
C24 O12A 1.376(11) . ?
C24 C25 1.381(5) . ?
C24 O12B 1.384(7) . ?
C25 C26 1.399(5) . ?
O12A C27A 1.422(11) . ?
O12B C27B 1.425(8) . ?
C31 C36 1.386(5) . ?
C31 C32 1.403(5) . ?
C32 C33 1.387(5) . ?
C33 C34 1.380(5) . ?
C34 O13 1.378(4) . ?
C34 C35 1.387(5) . ?
C35 C36 1.398(5) . ?
O13 C37 1.418(5) . ?
C41 C42 1.382(5) . ?
C41 C46 1.389(5) . ?
C42 C43 1.390(5) . ?
C43 C44 1.390(5) . ?
C44 C45 1.376(5) . ?
C45 C46 1.388(5) . ?
C1A C2A 1.529(10) . ?
C1B C2B 1.541(9) . ?
C1C C2C 1.498(10) . ?
C3A C4A 1.494(11) . ?
C3B C4B 1.515(11) . ?
Cl1 C1S 1.802(15) . ?
C1S Cl2 1.806(16) . ?
Cl1B C1SB 1.809(15) . ?
C1SB Cl2B 1.798(16) . ?
Cl1C C1SC 1.779(15) . ?
Cl1C Cl1C 2.02(5) 2_:86 ?
C1SC Cl2C 1.817(16) . ?
Cl1D C1SD 1.797(16) . ?
Cl1D Cl2D 2.467(13) . ?
C1SD Cl2D 1.80(2) . ?
