#------------------------------------------------------------------------------
#$Date: 2016-03-21 17:52:41 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178795 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/49/4104986.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_4104986
loop_
_publ_author_name
'Yi-Chou Tsai'
'Hong-Zhang Chen'
'Chie-Chieh Chang'
'Jen-Shiang K. Yu'
'Gene-Hsiang Lee'
'Yu Wang'
'Ting-Shen Kuo'
_publ_section_title
;
 Journey from Mo-Mo Quadruple Bonds to Quintuple Bonds
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12534
_journal_page_last               12535
_journal_paper_doi               10.1021/ja905035f
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C64 H104 Cl3 Li Mo2 N4 O2'
_chemical_formula_weight         1266.68
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.8690(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.7531(2)
_cell_length_b                   16.9193(2)
_cell_length_c                   23.5981(3)
_cell_measurement_reflns_used    16011
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      1.00
_cell_volume                     6568.91(14)
_computing_cell_refinement       DENZO-SMN
_computing_data_collection       'NONIUS COLLECT'
_computing_data_reduction        DENZO-SMN
_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      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'NONIUS KappaCCD'
_diffrn_measurement_method       'ω scans'
_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  0.0395
_diffrn_reflns_av_sigmaI/netI    0.0519
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            41851
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    0.547
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.830
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2680
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.815
_refine_diff_density_min         -2.143
_refine_diff_density_rms         0.213
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.091
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     644
_refine_ls_number_reflns         15033
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.110
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0546
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0806P)²+9.1207P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1501
_refine_ls_wR_factor_ref         0.1656
_reflns_number_gt                10866
_reflns_number_total             15033
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja905035f_si_003.cif
_cod_data_source_block           ic13817
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        6568.90(14)
_cod_database_code               4104986
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.53825(2) 0.000990(19) 0.249787(13) 0.02351(10) Uani 1 1 d . . .
Mo2 Mo 0.460208(19) 0.096099(19) 0.254019(13) 0.02286(10) Uani 1 1 d . . .
Cl1 Cl 0.60768(6) 0.13395(6) 0.26106(4) 0.0326(2) Uani 1 1 d . . .
Cl2 Cl 0.46422(8) -0.12288(6) 0.23377(5) 0.0458(3) Uani 1 1 d . . .
Cl3 Cl 0.32184(6) 0.04928(8) 0.25077(5) 0.0448(3) Uani 1 1 d . . .
Li Li 0.3389(7) -0.0836(7) 0.2422(5) 0.077(3) Uani 1 1 d . . .
O1 O 0.2530(3) -0.1525(3) 0.2491(3) 0.125(2) Uani 1 1 d D . .
N1 N 0.5275(2) 0.0119(2) 0.15844(13) 0.0271(7) Uani 1 1 d . . .
N2 N 0.44085(19) 0.11689(19) 0.16259(13) 0.0262(7) Uani 1 1 d . . .
N3 N 0.56587(19) -0.01198(19) 0.34202(13) 0.0253(7) Uani 1 1 d . . .
N4 N 0.48104(19) 0.09375(19) 0.34604(13) 0.0241(7) Uani 1 1 d . . .
C1 C 0.4811(2) 0.0698(2) 0.13242(16) 0.0277(8) Uani 1 1 d . . .
H1 H 0.4766 0.0778 0.0921 0.033 Uiso 1 1 calc R . .
C2 C 0.5658(3) -0.0410(3) 0.12357(16) 0.0329(9) Uani 1 1 d . . .
C3 C 0.5193(3) -0.0966(3) 0.08752(17) 0.0373(10) Uani 1 1 d . . .
C4 C 0.5589(3) -0.1503(3) 0.0578(2) 0.0463(12) Uani 1 1 d . . .
H4 H 0.5279 -0.1881 0.0332 0.056 Uiso 1 1 calc R . .
C5 C 0.6427(3) -0.1499(3) 0.0633(2) 0.0561(14) Uani 1 1 d . . .
H5 H 0.6690 -0.1882 0.0438 0.067 Uiso 1 1 calc R . .
C6 C 0.6877(3) -0.0933(4) 0.0976(2) 0.0544(14) Uani 1 1 d . . .
H6 H 0.7450 -0.0922 0.1004 0.065 Uiso 1 1 calc R . .
C7 C 0.6511(3) -0.0376(3) 0.12828(18) 0.0428(11) Uani 1 1 d . B .
C8 C 0.4275(3) -0.0991(3) 0.07656(19) 0.0423(11) Uani 1 1 d . . .
H8 H 0.4084 -0.0614 0.1037 0.051 Uiso 1 1 calc R . .
C9 C 0.3922(4) -0.1806(3) 0.0851(2) 0.0628(15) Uani 1 1 d . . .
H9A H 0.4029 -0.2165 0.0548 0.094 Uiso 1 1 calc R . .
H9B H 0.3334 -0.1760 0.0831 0.094 Uiso 1 1 calc R . .
H9C H 0.4176 -0.2015 0.1230 0.094 Uiso 1 1 calc R . .
C10 C 0.3937(3) -0.0712(4) 0.0141(2) 0.0629(16) Uani 1 1 d . . .
H10A H 0.4122 -0.0171 0.0090 0.094 Uiso 1 1 calc R . .
H10B H 0.3342 -0.0724 0.0070 0.094 Uiso 1 1 calc R . .
H10C H 0.4135 -0.1064 -0.0133 0.094 Uiso 1 1 calc R . .
C11 C 0.7031(3) 0.0258(3) 0.16264(19) 0.0510(13) Uani 1 1 d D . .
H11A H 0.6639 0.0640 0.1747 0.061 Uiso 0.75 1 calc PR A 1
H11B H 0.6782 0.0359 0.1973 0.061 Uiso 0.25 1 d PR A 2
C12 C 0.7538(5) 0.0745(5) 0.1272(3) 0.066(2) Uiso 0.75 1 d PD B 1
H12A H 0.7841 0.1153 0.1517 0.099 Uiso 0.75 1 calc PR B 1
H12B H 0.7176 0.0995 0.0946 0.099 Uiso 0.75 1 calc PR B 1
H12C H 0.7920 0.0396 0.1125 0.099 Uiso 0.75 1 calc PR B 1
C13 C 0.7526(5) -0.0041(5) 0.2168(3) 0.062(2) Uiso 0.75 1 d PD B 1
H13A H 0.7965 -0.0373 0.2079 0.093 Uiso 0.75 1 calc PR B 1
H13B H 0.7182 -0.0354 0.2377 0.093 Uiso 0.75 1 calc PR B 1
H13C H 0.7758 0.0406 0.2408 0.093 Uiso 0.75 1 calc PR B 1
C12' C 0.7007(18) 0.1019(10) 0.1319(11) 0.078(8) Uiso 0.25 1 d PD B 2
H12D H 0.7133 0.1449 0.1599 0.116 Uiso 0.25 1 calc PR B 2
H12E H 0.6464 0.1100 0.1086 0.116 Uiso 0.25 1 calc PR B 2
H12F H 0.7410 0.1014 0.1066 0.116 Uiso 0.25 1 calc PR B 2
C13' C 0.7856(9) -0.0127(13) 0.1857(10) 0.056(5) Uiso 0.25 1 d PD B 2
H13D H 0.8122 0.0148 0.2207 0.085 Uiso 0.25 1 calc PR B 2
H13E H 0.8199 -0.0091 0.1564 0.085 Uiso 0.25 1 calc PR B 2
H13F H 0.7776 -0.0684 0.1946 0.085 Uiso 0.25 1 calc PR B 2
C14 C 0.3945(3) 0.1809(2) 0.13038(17) 0.0314(9) Uani 1 1 d . . .
C15 C 0.4330(3) 0.2529(3) 0.1250(2) 0.0428(11) Uani 1 1 d . . .
C16 C 0.3875(4) 0.3141(3) 0.0944(2) 0.0598(15) Uani 1 1 d . . .
H16 H 0.4130 0.3633 0.0900 0.072 Uiso 1 1 calc R . .
C17 C 0.3063(4) 0.3041(3) 0.0704(2) 0.0612(15) Uani 1 1 d . . .
H17 H 0.2760 0.3463 0.0503 0.073 Uiso 1 1 calc R . .
C18 C 0.2704(3) 0.2336(3) 0.0759(2) 0.0520(13) Uani 1 1 d . . .
H18 H 0.2148 0.2270 0.0588 0.062 Uiso 1 1 calc R . .
C19 C 0.3122(3) 0.1701(3) 0.10578(18) 0.0376(10) Uani 1 1 d . . .
C20 C 0.5229(3) 0.2665(3) 0.1487(2) 0.0515(13) Uani 1 1 d . . .
H20 H 0.5396 0.2279 0.1809 0.062 Uiso 1 1 calc R . .
C21 C 0.5433(4) 0.3484(4) 0.1731(3) 0.0780(19) Uani 1 1 d . . .
H21A H 0.5365 0.3869 0.1415 0.117 Uiso 1 1 calc R . .
H21B H 0.5998 0.3494 0.1939 0.117 Uiso 1 1 calc R . .
H21C H 0.5070 0.3619 0.1996 0.117 Uiso 1 1 calc R . .
C22 C 0.5736(4) 0.2495(4) 0.1037(3) 0.084(2) Uani 1 1 d . . .
H22A H 0.5645 0.1949 0.0903 0.126 Uiso 1 1 calc R . .
H22B H 0.6312 0.2571 0.1204 0.126 Uiso 1 1 calc R . .
H22C H 0.5579 0.2857 0.0710 0.126 Uiso 1 1 calc R . .
C23 C 0.2666(3) 0.0927(3) 0.1066(2) 0.0463(12) Uani 1 1 d . . .
H23 H 0.3024 0.0546 0.1320 0.056 Uiso 1 1 calc R . .
C24 C 0.2469(4) 0.0585(4) 0.0457(2) 0.0659(16) Uani 1 1 d . . .
H24A H 0.2085 0.0934 0.0210 0.099 Uiso 1 1 calc R . .
H24B H 0.2225 0.0060 0.0470 0.099 Uiso 1 1 calc R . .
H24C H 0.2969 0.0542 0.0301 0.099 Uiso 1 1 calc R . .
C25 C 0.1871(3) 0.1020(4) 0.1295(3) 0.0694(18) Uani 1 1 d . . .
H25A H 0.1993 0.1212 0.1694 0.104 Uiso 1 1 calc R . .
H25B H 0.1596 0.0507 0.1283 0.104 Uiso 1 1 calc R . .
H25C H 0.1517 0.1399 0.1054 0.104 Uiso 1 1 calc R . .
C26 C 0.5321(2) 0.0401(2) 0.37267(15) 0.0249(8) Uani 1 1 d . . .
H26 H 0.5446 0.0387 0.4136 0.030 Uiso 1 1 calc R . .
C27 C 0.6213(2) -0.0689(2) 0.37463(16) 0.0282(8) Uani 1 1 d . . .
C28 C 0.7047(2) -0.0508(3) 0.38881(16) 0.0311(9) Uani 1 1 d . . .
C29 C 0.7571(3) -0.1078(3) 0.41836(19) 0.0428(11) Uani 1 1 d . . .
H29 H 0.8136 -0.0966 0.4280 0.051 Uiso 1 1 calc R . .
C30 C 0.7291(3) -0.1796(3) 0.4338(2) 0.0491(13) Uani 1 1 d . . .
H30 H 0.7660 -0.2177 0.4533 0.059 Uiso 1 1 calc R . .
C31 C 0.6484(3) -0.1953(3) 0.42098(19) 0.0445(11) Uani 1 1 d . . .
H31 H 0.6292 -0.2444 0.4326 0.053 Uiso 1 1 calc R . .
C32 C 0.5926(3) -0.1413(3) 0.39100(18) 0.0358(10) Uani 1 1 d . . .
C33 C 0.7384(3) 0.0281(3) 0.37460(18) 0.0347(9) Uani 1 1 d . . .
H33 H 0.7010 0.0509 0.3404 0.042 Uiso 1 1 calc R . .
C34 C 0.7423(4) 0.0848(4) 0.4250(3) 0.0715(18) Uani 1 1 d . . .
H34A H 0.6880 0.0908 0.4341 0.107 Uiso 1 1 calc R . .
H34B H 0.7621 0.1363 0.4146 0.107 Uiso 1 1 calc R . .
H34C H 0.7795 0.0637 0.4587 0.107 Uiso 1 1 calc R . .
C35 C 0.8241(4) 0.0225(4) 0.3603(3) 0.0736(18) Uani 1 1 d . . .
H35A H 0.8635 0.0110 0.3956 0.110 Uiso 1 1 calc R . .
H35B H 0.8381 0.0728 0.3441 0.110 Uiso 1 1 calc R . .
H35C H 0.8254 -0.0199 0.3322 0.110 Uiso 1 1 calc R . .
C36 C 0.5028(3) -0.1636(3) 0.3801(2) 0.0516(13) Uani 1 1 d . . .
H36 H 0.4721 -0.1228 0.3540 0.062 Uiso 1 1 calc R . .
C37 C 0.4863(5) -0.2434(4) 0.3512(3) 0.086(2) Uani 1 1 d . . .
H37A H 0.5093 -0.2447 0.3160 0.129 Uiso 1 1 calc R . .
H37B H 0.4275 -0.2524 0.3414 0.129 Uiso 1 1 calc R . .
H37C H 0.5116 -0.2849 0.3776 0.129 Uiso 1 1 calc R . .
C38 C 0.4717(4) -0.1618(5) 0.4373(3) 0.080(2) Uani 1 1 d . . .
H38A H 0.4984 -0.2036 0.4627 0.120 Uiso 1 1 calc R . .
H38B H 0.4128 -0.1702 0.4297 0.120 Uiso 1 1 calc R . .
H38C H 0.4842 -0.1103 0.4559 0.120 Uiso 1 1 calc R . .
C39 C 0.4454(2) 0.1506(2) 0.37958(16) 0.0285(8) Uani 1 1 d . . .
C40 C 0.3738(3) 0.1330(3) 0.39992(17) 0.0376(10) Uani 1 1 d . . .
C41 C 0.3355(3) 0.1933(3) 0.42494(19) 0.0479(12) Uani 1 1 d . . .
H41 H 0.2861 0.1824 0.4377 0.057 Uiso 1 1 calc R . .
C42 C 0.3672(3) 0.2677(3) 0.4314(2) 0.0511(13) Uani 1 1 d . . .
H42 H 0.3389 0.3083 0.4473 0.061 Uiso 1 1 calc R . .
C43 C 0.4406(3) 0.2845(3) 0.4151(2) 0.0447(11) Uani 1 1 d . . .
H43 H 0.4634 0.3360 0.4212 0.054 Uiso 1 1 calc R . .
C44 C 0.4815(3) 0.2260(2) 0.38961(17) 0.0326(9) Uani 1 1 d . . .
C45 C 0.3415(3) 0.0482(3) 0.40080(19) 0.0462(12) Uani 1 1 d . . .
H45 H 0.3679 0.0150 0.3745 0.055 Uiso 1 1 calc R . .
C46 C 0.3660(4) 0.0162(4) 0.4624(2) 0.0646(16) Uani 1 1 d . . .
H46A H 0.4253 0.0188 0.4744 0.097 Uiso 1 1 calc R . .
H46B H 0.3481 -0.0389 0.4635 0.097 Uiso 1 1 calc R . .
H46C H 0.3404 0.0481 0.4886 0.097 Uiso 1 1 calc R . .
C47 C 0.2498(3) 0.0408(5) 0.3825(3) 0.0733(18) Uani 1 1 d . . .
H47A H 0.2233 0.0667 0.4112 0.110 Uiso 1 1 calc R . .
H47B H 0.2347 -0.0153 0.3798 0.110 Uiso 1 1 calc R . .
H47C H 0.2324 0.0660 0.3449 0.110 Uiso 1 1 calc R . .
C48 C 0.5643(3) 0.2442(3) 0.37648(19) 0.0389(10) Uani 1 1 d . . .
H48 H 0.5855 0.1949 0.3613 0.047 Uiso 1 1 calc R . .
C49 C 0.5620(4) 0.3080(4) 0.3312(3) 0.0752(19) Uani 1 1 d . . .
H49A H 0.5221 0.2938 0.2967 0.113 Uiso 1 1 calc R . .
H49B H 0.6158 0.3131 0.3210 0.113 Uiso 1 1 calc R . .
H49C H 0.5466 0.3584 0.3465 0.113 Uiso 1 1 calc R . .
C50 C 0.6231(3) 0.2674(4) 0.4322(3) 0.0679(17) Uani 1 1 d . . .
H50A H 0.6042 0.3163 0.4476 0.102 Uiso 1 1 calc R . .
H50B H 0.6775 0.2756 0.4238 0.102 Uiso 1 1 calc R . .
H50C H 0.6249 0.2250 0.4608 0.102 Uiso 1 1 calc R . .
C51 C 0.3053(5) -0.2744(5) 0.2165(4) 0.100 Uiso 1 1 d D . .
H51A H 0.3132 -0.2515 0.1799 0.150 Uiso 1 1 calc R . .
H51B H 0.2921 -0.3306 0.2111 0.150 Uiso 1 1 calc R . .
H51C H 0.3552 -0.2684 0.2454 0.150 Uiso 1 1 calc R . .
C52 C 0.2399(5) -0.2344(5) 0.2358(4) 0.100 Uiso 1 1 d D . .
H52A H 0.1905 -0.2394 0.2055 0.120 Uiso 1 1 calc R . .
H52B H 0.2290 -0.2617 0.2707 0.120 Uiso 1 1 calc R . .
C53 C 0.1760(5) -0.1231(5) 0.2663(4) 0.100 Uiso 1 1 d D . .
H53A H 0.1418 -0.1679 0.2745 0.120 Uiso 1 1 calc R . .
H53B H 0.1886 -0.0892 0.3011 0.120 Uiso 1 1 calc R . .
C54 C 0.1393(5) -0.0827(5) 0.2222(4) 0.100 Uiso 1 1 d D . .
H54A H 0.0822 -0.0991 0.2124 0.150 Uiso 1 1 calc R . .
H54B H 0.1658 -0.0922 0.1892 0.150 Uiso 1 1 calc R . .
H54C H 0.1421 -0.0263 0.2318 0.150 Uiso 1 1 calc R . .
O2 O 0.8899(3) 0.1805(2) 0.26205(17) 0.0680(11) Uani 1 1 d . . .
C55 C 0.7840(5) 0.2726(5) 0.2381(3) 0.090(2) Uani 1 1 d . . .
H55A H 0.8057 0.2931 0.2053 0.136 Uiso 1 1 calc R . .
H55B H 0.7539 0.3144 0.2537 0.136 Uiso 1 1 calc R . .
H55C H 0.7474 0.2281 0.2254 0.136 Uiso 1 1 calc R . .
C56 C 0.8515(5) 0.2455(4) 0.2833(3) 0.085(2) Uani 1 1 d . . .
H56A H 0.8911 0.2889 0.2940 0.102 Uiso 1 1 calc R . .
H56B H 0.8305 0.2297 0.3181 0.102 Uiso 1 1 calc R . .
C57 C 0.9649(4) 0.1598(5) 0.2969(3) 0.092(2) Uani 1 1 d . . .
H57A H 0.9575 0.1501 0.3369 0.110 Uiso 1 1 calc R . .
H57B H 1.0042 0.2036 0.2975 0.110 Uiso 1 1 calc R . .
C58 C 0.9971(3) 0.0860(3) 0.2728(2) 0.104(3) Uani 1 1 d . . .
H58A H 0.9635 0.0407 0.2791 0.156 Uiso 1 1 calc R . .
H58B H 1.0533 0.0769 0.2923 0.156 Uiso 1 1 calc R . .
H58C H 0.9954 0.0928 0.2313 0.156 Uiso 1 1 calc R . .
C59 C 0.0098(3) 0.0381(3) 0.4974(2) 0.0661(16) Uiso 1 1 d RD . .
H59A H 0.0432 0.0574 0.5340 0.079 Uiso 1 1 calc R . .
H59B H -0.0400 0.0708 0.4884 0.079 Uiso 1 1 calc R . .
C60 C 0.0544(5) 0.0434(5) 0.4520(3) 0.092(2) Uiso 1 1 d D . .
H60A H 0.1073 0.0157 0.4620 0.111 Uiso 1 1 calc R . .
H60B H 0.0233 0.0213 0.4156 0.111 Uiso 1 1 calc R . .
C61 C 0.0648(8) 0.1238(7) 0.4479(5) 0.162(4) Uiso 1 1 d D . .
H61A H 0.0125 0.1504 0.4461 0.242 Uiso 1 1 calc R . .
H61B H 0.0861 0.1357 0.4129 0.242 Uiso 1 1 calc R . .
H61C H 0.1034 0.1424 0.4817 0.242 Uiso 1 1 calc R . .
C62 C 0.5028(5) 0.4921(4) 0.4721(3) 0.087(2) Uiso 1 1 d D . .
H62A H 0.4480 0.4848 0.4481 0.104 Uiso 1 1 calc R . .
H62B H 0.5347 0.4433 0.4699 0.104 Uiso 1 1 calc R . .
C63 C 0.5435(6) 0.5600(6) 0.4518(4) 0.118(3) Uiso 1 1 d D . .
H63A H 0.5121 0.6094 0.4526 0.142 Uiso 1 1 calc R . .
H63B H 0.5993 0.5672 0.4740 0.142 Uiso 1 1 calc R . .
C64 C 0.5430(9) 0.5335(9) 0.3946(6) 0.200 Uiso 1 1 d D . .
H64A H 0.5746 0.4845 0.3957 0.300 Uiso 1 1 calc R . .
H64B H 0.5673 0.5741 0.3735 0.300 Uiso 1 1 calc R . .
H64C H 0.4869 0.5236 0.3750 0.300 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'
Li Li -0.0003 0.0001 '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
Mo2 Mo1 N1 92.72(9) .
Mo2 Mo1 N3 92.72(9) .
N1 Mo1 N3 172.45(12) .
Mo2 Mo1 Cl2 111.51(4) .
N1 Mo1 Cl2 88.53(10) .
N3 Mo1 Cl2 94.34(9) .
Mo2 Mo1 Cl1 65.68(3) .
N1 Mo1 Cl1 88.78(9) .
N3 Mo1 Cl1 88.70(9) .
Cl2 Mo1 Cl1 176.00(4) .
Mo1 Mo2 N4 92.90(9) .
Mo1 Mo2 N2 93.18(9) .
N4 Mo2 N2 171.63(12) .
Mo1 Mo2 Cl3 110.39(4) .
N4 Mo2 Cl3 89.89(9) .
N2 Mo2 Cl3 93.39(9) .
Mo1 Mo2 Cl1 65.49(3) .
N4 Mo2 Cl1 88.14(9) .
N2 Mo2 Cl1 89.15(9) .
Cl3 Mo2 Cl1 175.32(4) .
Mo1 Cl1 Mo2 48.83(2) .
Li Cl2 Mo1 100.9(3) .
Li Cl3 Mo2 100.9(3) .
O1 Li Cl2 124.5(7) .
O1 Li Cl3 119.5(6) .
Cl2 Li Cl3 115.8(4) .
C52 O1 C53 106.0(6) .
C52 O1 Li 132.0(6) .
C53 O1 Li 121.7(6) .
C1 N1 C2 118.6(3) .
C1 N1 Mo1 117.4(3) .
C2 N1 Mo1 124.0(2) .
C1 N2 C14 116.0(3) .
C1 N2 Mo2 116.3(2) .
C14 N2 Mo2 127.5(2) .
C26 N3 C27 116.5(3) .
C26 N3 Mo1 116.7(2) .
C27 N3 Mo1 126.7(2) .
C26 N4 C39 119.6(3) .
C26 N4 Mo2 117.6(2) .
C39 N4 Mo2 122.7(2) .
N1 C1 N2 120.4(3) .
C3 C2 C7 120.9(4) .
C3 C2 N1 120.4(4) .
C7 C2 N1 118.7(4) .
C4 C3 C2 118.8(4) .
C4 C3 C8 117.5(4) .
C2 C3 C8 123.6(4) .
C5 C4 C3 121.4(5) .
C6 C5 C4 119.3(5) .
C5 C6 C7 121.8(5) .
C6 C7 C2 117.8(5) .
C6 C7 C11 119.3(4) .
C2 C7 C11 122.8(4) .
C3 C8 C9 114.2(4) .
C3 C8 C10 109.3(4) .
C9 C8 C10 108.6(4) .
C13 C11 C12' 133.2(12) .
C13 C11 C7 113.2(5) .
C12' C11 C7 113.2(12) .
C13 C11 C13' 39.2(9) .
C12' C11 C13' 119.0(15) .
C7 C11 C13' 106.1(9) .
C13 C11 C12 112.2(5) .
C12' C11 C12 39.8(11) .
C7 C11 C12 114.1(5) .
C13' C11 C12 82.3(10) .
C15 C14 C19 120.7(4) .
C15 C14 N2 119.0(4) .
C19 C14 N2 120.2(4) .
C14 C15 C16 118.4(5) .
C14 C15 C20 122.7(4) .
C16 C15 C20 118.9(5) .
C17 C16 C15 121.2(5) .
C18 C17 C16 119.3(5) .
C17 C18 C19 122.5(5) .
C18 C19 C14 117.9(5) .
C18 C19 C23 117.7(4) .
C14 C19 C23 124.4(4) .
C22 C20 C21 109.0(5) .
C22 C20 C15 111.2(5) .
C21 C20 C15 114.5(5) .
C19 C23 C24 109.6(4) .
C19 C23 C25 112.9(5) .
C24 C23 C25 108.8(5) .
N4 C26 N3 119.9(3) .
C32 C27 C28 120.2(4) .
C32 C27 N3 120.6(4) .
C28 C27 N3 119.2(4) .
C29 C28 C27 118.0(4) .
C29 C28 C33 119.6(4) .
C27 C28 C33 122.3(4) .
C30 C29 C28 121.9(4) .
C31 C30 C29 119.3(4) .
C30 C31 C32 121.9(4) .
C27 C32 C31 118.7(4) .
C27 C32 C36 123.3(4) .
C31 C32 C36 117.9(4) .
C28 C33 C34 110.3(4) .
C28 C33 C35 113.4(4) .
C34 C33 C35 107.8(5) .
C37 C36 C32 112.7(5) .
C37 C36 C38 110.5(5) .
C32 C36 C38 109.5(4) .
C40 C39 C44 120.0(4) .
C40 C39 N4 121.0(4) .
C44 C39 N4 119.0(3) .
C41 C40 C39 118.7(4) .
C41 C40 C45 119.2(4) .
C39 C40 C45 121.8(4) .
C42 C41 C40 121.5(5) .
C41 C42 C43 120.4(5) .
C42 C43 C44 120.3(5) .
C43 C44 C39 118.8(4) .
C43 C44 C48 119.0(4) .
C39 C44 C48 122.1(4) .
C47 C45 C46 108.4(4) .
C47 C45 C40 114.4(5) .
C46 C45 C40 108.1(4) .
C44 C48 C49 112.9(4) .
C44 C48 C50 110.0(4) .
C49 C48 C50 110.4(5) .
O1 C52 C51 115.6(7) .
C54 C53 O1 104.9(7) .
C57 O2 C56 113.7(6) .
O2 C56 C55 109.0(6) .
O2 C57 C58 109.1(6) .
C59 C59 C60 107.6(6) 3_556
C61 C60 C59 102.0(8) .
C62 C62 C63 106.4(8) 3_666
C64 C63 C62 98.2(9) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 Mo2 2.0876(4) .
Mo1 N1 2.137(3) .
Mo1 N3 2.149(3) .
Mo1 Cl2 2.4282(12) .
Mo1 Cl1 2.5235(10) .
Mo2 N4 2.134(3) .
Mo2 N2 2.150(3) .
Mo2 Cl3 2.4372(11) .
Mo2 Cl1 2.5272(10) .
Cl2 Li 2.247(13) .
Cl3 Li 2.280(13) .
Li O1 1.883(11) .
O1 C52 1.429(8) .
O1 C53 1.509(9) .
N1 C1 1.327(5) .
N1 C2 1.445(5) .
N2 C1 1.333(5) .
N2 C14 1.460(5) .
N3 C26 1.332(5) .
N3 C27 1.454(5) .
N4 C26 1.321(5) .
N4 C39 1.444(5) .
C2 C3 1.402(6) .
C2 C7 1.413(6) .
C3 C4 1.391(6) .
C3 C8 1.511(7) .
C4 C5 1.385(7) .
C5 C6 1.383(8) .
C6 C7 1.398(7) .
C7 C11 1.516(7) .
C8 C9 1.529(7) .
C8 C10 1.551(7) .
C11 C13 1.475(7) .
C11 C12' 1.476(10) .
C11 C13' 1.532(9) .
C11 C12 1.539(7) .
C14 C15 1.396(6) .
C14 C19 1.404(6) .
C15 C16 1.402(7) .
C15 C20 1.523(7) .
C16 C17 1.382(8) .
C17 C18 1.353(8) .
C18 C19 1.398(6) .
C19 C23 1.518(7) .
C20 C22 1.507(8) .
C20 C21 1.515(8) .
C23 C24 1.526(7) .
C23 C25 1.537(7) .
C27 C32 1.397(6) .
C27 C28 1.408(6) .
C28 C29 1.397(6) .
C28 C33 1.512(6) .
C29 C30 1.376(7) .
C30 C31 1.354(7) .
C31 C32 1.400(6) .
C32 C36 1.526(7) .
C33 C34 1.519(7) .
C33 C35 1.538(7) .
C36 C37 1.515(8) .
C36 C38 1.536(7) .
C39 C40 1.405(6) .
C39 C44 1.413(6) .
C40 C41 1.395(7) .
C40 C45 1.535(7) .
C41 C42 1.364(8) .
C42 C43 1.386(7) .
C43 C44 1.402(6) .
C44 C48 1.509(6) .
C45 C47 1.520(7) .
C45 C46 1.533(7) .
C48 C49 1.515(7) .
C48 C50 1.538(7) .
C51 C52 1.433(9) .
C53 C54 1.298(9) .
O2 C57 1.409(8) .
O2 C56 1.413(8) .
C55 C56 1.472(10) .
C57 C58 1.513(10) .
C59 C59 1.341(9) 3_556
C59 C60 1.421(8) .
C60 C61 1.377(11) .
C62 C62 1.366(11) 3_666
C62 C63 1.462(10) .
C63 C64 1.422(12) .
