#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:37:58 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178908 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/37/4113706.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_4113706
loop_
_publ_author_name
'F. Albert Cotton'
'James P. Donahue'
'Carlos A. Murillo'
_publ_section_title
;
 Polyunsaturated Dicarboxylate Tethers Connecting Dimolybdenum Redox and
 Chromophoric Centers: Syntheses, Structures, and Electrochemistry
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              5436
_journal_page_last               5450
_journal_paper_doi               10.1021/ja029101i
_journal_volume                  125
_journal_year                    2003
_chemical_compound_source        synthesized
_chemical_formula_moiety
;
 [Mo2 (H3 C O C6 H4 N)2 C H)3 (O2 C C H C H C H C H2)] . (C H2 Cl2)2
;
_chemical_formula_sum            'C52 H54 Cl4 Mo2 N6 O8'
_chemical_formula_weight         1224.69
_chemical_name_systematic
;
 ?
;
_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                105.0710(10)
_cell_angle_beta                 103.0450(10)
_cell_angle_gamma                99.0950(10)
_cell_formula_units_Z            2
_cell_length_a                   11.6419(7)
_cell_length_b                   14.1583(8)
_cell_length_c                   17.8869(11)
_cell_measurement_reflns_used    480
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.42
_cell_volume                     2698.8(3)
_computing_cell_refinement       'SAINT V. 6.02'
_computing_data_collection       'SMART V. 5.059'
_computing_data_reduction        'SAINT V. 6.02'
_computing_molecular_graphics    'SHELXTL V. 5.03 (Siemens, 1994)'
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measurement_device       'Bruker SMART 1000'
_diffrn_measurement_device_type  'area detector'
_diffrn_measurement_method       'omega 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  0.0127
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18760
_diffrn_reflns_theta_max         27.51
_diffrn_reflns_theta_min         1.91
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    0.720
_exptl_absorpt_correction_T_max  0.8634
_exptl_absorpt_correction_T_min  0.7057
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_description       block
_exptl_crystal_F_000             1248
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.020
_refine_diff_density_min         -1.688
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.049
_refine_ls_goodness_of_fit_obs   1.050
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     645
_refine_ls_number_reflns         11769
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.050
_refine_ls_restrained_S_obs      1.050
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_obs          0.0411
_refine_ls_shift/esd_max         2.290
_refine_ls_shift/esd_mean        0.036
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0579P)²+4.8105P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1194
_refine_ls_wR_factor_obs         0.1101
_reflns_number_observed          10108
_reflns_number_total             11771
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja029101isi20030123_021228_13.cif
_cod_data_source_block           xl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0579P)^2^+4.8105P] 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^)+(0.0579P)^2^+4.8105P] 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               4113706
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 0.21411(2) 0.38390(2) 0.349500(14) 0.02389(8) Uani 1 d . .
Mo2 Mo 0.17949(2) 0.44120(2) 0.252242(14) 0.02347(8) Uani 1 d . .
C51A C 0.0770(7) -0.1266(7) 0.0093(5) 0.061(2) Uiso 0.671(7) d P 1
H51A H 0.0251(7) -0.1056(7) 0.0429(5) 0.073 Uiso 0.671(7) calc PR 1
H51B H 0.0670(7) -0.1987(7) -0.0019(5) 0.073 Uiso 0.671(7) calc PR 1
Cl1A Cl 0.0272(4) -0.1010(2) -0.0831(2) 0.0776(5) Uiso 0.671(7) d P 1
Cl2A Cl 0.2282(4) -0.0680(3) 0.0642(2) 0.1056(8) Uiso 0.671(7) d P 1
C51B C 0.1185(16) -0.1213(14) 0.0186(11) 0.061(2) Uiso 0.329(7) d P 2
H51C H 0.0699(16) -0.1020(14) 0.0550(11) 0.073 Uiso 0.329(7) calc PR 2
H51D H 0.1140(16) -0.1929(14) 0.0057(11) 0.073 Uiso 0.329(7) calc PR 2
Cl1B Cl 0.0775(8) -0.0822(4) -0.0712(3) 0.0776(5) Uiso 0.329(7) d P 2
Cl2B Cl 0.2660(8) -0.0510(6) 0.0559(5) 0.1056(8) Uiso 0.329(7) d P 2
C52A C 0.4084(12) 0.9049(10) 0.7755(8) 0.145(4) Uiso 0.779(6) d P 1
H52A H 0.3388(12) 0.8518(10) 0.7413(8) 0.174 Uiso 0.779(6) calc PR 1
H52B H 0.4763(12) 0.8962(10) 0.7535(8) 0.174 Uiso 0.779(6) calc PR 1
Cl3A Cl 0.3746(6) 1.0295(5) 0.7732(5) 0.240(3) Uiso 0.779(6) d P 1
Cl4A Cl 0.4372(7) 0.8951(6) 0.8562(6) 0.280(3) Uiso 0.779(6) d P 1
C52B C 0.3541(20) 0.9600(17) 0.8665(19) 0.145(4) Uiso 0.221(6) d PD 2
H52C H 0.2832(20) 0.9664(17) 0.8855(19) 0.174 Uiso 0.221(6) calc PR 2
H52D H 0.3322(20) 0.8982(17) 0.8219(19) 0.174 Uiso 0.221(6) calc PR 2
Cl3B Cl 0.3921(20) 1.0616(17) 0.8301(15) 0.240(3) Uiso 0.221(6) d PD 2
Cl4B Cl 0.4693(22) 0.9501(17) 0.9448(15) 0.280(3) Uiso 0.221(6) d PD 2
O1 O 0.3950(2) 0.4715(2) 0.39543(12) 0.0281(4) Uani 1 d . .
O2 O 0.3590(2) 0.5322(2) 0.29094(12) 0.0279(4) Uani 1 d . .
O3 O 0.4481(2) -0.0367(2) 0.3978(2) 0.0460(6) Uani 1 d . .
O4 O 0.2635(3) 0.2959(2) -0.13790(15) 0.0513(7) Uani 1 d . .
O5 O -0.1308(2) 0.0627(2) 0.4947(2) 0.0407(6) Uani 1 d . .
O6 O -0.3045(2) 0.3545(2) -0.08775(14) 0.0431(6) Uani 1 d . .
O7 O 0.3233(2) 0.5609(2) 0.75880(14) 0.0461(6) Uani 1 d . .
O8 O 0.0238(3) 0.8777(2) 0.1929(2) 0.0466(6) Uani 1 d . .
N1 N 0.2772(2) 0.2620(2) 0.28398(15) 0.0282(5) Uani 1 d . .
N2 N 0.2397(2) 0.3252(2) 0.17662(14) 0.0275(5) Uani 1 d . .
N3 N 0.0344(2) 0.2972(2) 0.31527(15) 0.0273(5) Uani 1 d . .
N4 N -0.0049(2) 0.3581(2) 0.20736(14) 0.0264(5) Uani 1 d . .
N5 N 0.1742(2) 0.5078(2) 0.42829(14) 0.0253(5) Uani 1 d . .
N6 N 0.1355(2) 0.5720(2) 0.32208(14) 0.0252(5) Uani 1 d . .
C1 C 0.4271(3) 0.5313(2) 0.3576(2) 0.0276(6) Uani 1 d . .
C2 C 0.5458(3) 0.6025(2) 0.3935(2) 0.0320(6) Uani 1 d . .
H2 H 0.5951(3) 0.5996(2) 0.4413(2) 0.038 Uiso 1 calc R .
C3 C 0.5860(3) 0.6708(2) 0.3609(2) 0.0337(7) Uani 1 d . .
H3 H 0.5371(3) 0.6716(2) 0.3122(2) 0.040 Uiso 1 calc R .
C4 C 0.7010(3) 0.7442(3) 0.3959(2) 0.0431(8) Uani 1 d . .
H4 H 0.7519(3) 0.7420(3) 0.4434(2) 0.052 Uiso 1 calc R .
C5 C 0.7376(4) 0.8145(3) 0.3641(3) 0.0579(11) Uani 1 d . .
H5A H 0.6886(4) 0.8185(3) 0.3166(3) 0.070 Uiso 1 calc R .
H5B H 0.8123(4) 0.8596(3) 0.3892(3) 0.070 Uiso 1 calc R .
C6 C 0.2790(3) 0.2585(2) 0.2094(2) 0.0292(6) Uani 1 d . .
H6 H 0.3085(3) 0.2084(2) 0.1798(2) 0.035 Uiso 1 calc R .
C7 C 0.3174(3) 0.1841(2) 0.3119(2) 0.0267(6) Uani 1 d . .
C8 C 0.2770(3) 0.0845(2) 0.2651(2) 0.0347(7) Uani 1 d . .
H8 H 0.2208(3) 0.0679(2) 0.2150(2) 0.042 Uiso 1 calc R .
C9 C 0.3187(3) 0.0080(3) 0.2913(2) 0.0381(7) Uani 1 d . .
H9 H 0.2918(3) -0.0585(3) 0.2585(2) 0.046 Uiso 1 calc R .
C10 C 0.4006(3) 0.0325(3) 0.3668(2) 0.0340(7) Uani 1 d . .
C11 C 0.4379(3) 0.1317(3) 0.4155(2) 0.0377(7) Uani 1 d . .
H11 H 0.4909(3) 0.1478(3) 0.4668(2) 0.045 Uiso 1 calc R .
C12 C 0.3972(3) 0.2068(2) 0.3886(2) 0.0321(6) Uani 1 d . .
H12 H 0.4232(3) 0.2730(2) 0.4220(2) 0.039 Uiso 1 calc R .
C13 C 0.4102(5) -0.1382(3) 0.3493(3) 0.0596(12) Uani 1 d . .
H13A H 0.3238(6) -0.1595(8) 0.3368(17) 0.089 Uiso 1 calc R .
H13B H 0.4478(25) -0.1790(5) 0.3779(9) 0.089 Uiso 1 calc R .
H13C H 0.4333(28) -0.1450(5) 0.3003(10) 0.089 Uiso 1 calc R .
C14 C 0.2478(3) 0.3171(2) 0.0970(2) 0.0292(6) Uani 1 d . .
C15 C 0.2329(4) 0.2253(3) 0.0390(2) 0.0427(8) Uani 1 d . .
H15 H 0.2179(4) 0.1660(3) 0.0521(2) 0.051 Uiso 1 calc R .
C16 C 0.2401(4) 0.2213(3) -0.0381(2) 0.0488(9) Uani 1 d . .
H16 H 0.2315(4) 0.1595(3) -0.0758(2) 0.059 Uiso 1 calc R .
C17 C 0.2599(3) 0.3086(3) -0.0597(2) 0.0377(7) Uani 1 d . .
C18 C 0.2747(4) 0.3998(3) -0.0030(2) 0.0412(8) Uani 1 d . .
H18 H 0.2881(4) 0.4588(3) -0.0167(2) 0.049 Uiso 1 calc R .
C19 C 0.2697(3) 0.4038(3) 0.0749(2) 0.0377(7) Uani 1 d . .
H19 H 0.2813(3) 0.4660(3) 0.1129(2) 0.045 Uiso 1 calc R .
C20 C 0.2622(5) 0.3818(3) -0.1651(2) 0.0569(11) Uani 1 d . .
H20A H 0.1937(18) 0.4082(15) -0.1563(19) 0.085 Uiso 1 calc R .
H20B H 0.2567(32) 0.3630(6) -0.2216(5) 0.085 Uiso 1 calc R .
H20C H 0.3355(14) 0.4321(11) -0.1357(15) 0.085 Uiso 1 calc R .
C21 C -0.0420(3) 0.3008(2) 0.2496(2) 0.0290(6) Uani 1 d . .
H21 H -0.1216(3) 0.2634(2) 0.2329(2) 0.035 Uiso 1 calc R .
C22 C -0.0119(3) 0.2398(2) 0.3614(2) 0.0268(6) Uani 1 d . .
C23 C 0.0585(3) 0.1812(2) 0.3942(2) 0.0323(6) Uani 1 d . .
H23 H 0.1345(3) 0.1806(2) 0.3860(2) 0.039 Uiso 1 calc R .
C24 C 0.0162(3) 0.1242(2) 0.4387(2) 0.0336(7) Uani 1 d . .
H24 H 0.0642(3) 0.0860(2) 0.4606(2) 0.040 Uiso 1 calc R .
C25 C -0.0974(3) 0.1236(2) 0.4508(2) 0.0295(6) Uani 1 d . .
C26 C -0.1668(3) 0.1835(3) 0.4205(2) 0.0346(7) Uani 1 d . .
H26 H -0.2424(3) 0.1846(3) 0.4294(2) 0.042 Uiso 1 calc R .
C27 C -0.1230(3) 0.2418(2) 0.3768(2) 0.0333(7) Uani 1 d . .
H27 H -0.1692(3) 0.2829(2) 0.3576(2) 0.040 Uiso 1 calc R .
C28 C -0.2478(4) 0.0568(3) 0.5062(3) 0.0529(10) Uani 1 d . .
H28A H -0.2537(10) 0.1220(6) 0.5360(17) 0.079 Uiso 1 calc R .
H28B H -0.2615(12) 0.0103(18) 0.5356(17) 0.079 Uiso 1 calc R .
H28C H -0.3076(4) 0.0341(23) 0.4547(3) 0.079 Uiso 1 calc R .
C29 C -0.0878(3) 0.3562(2) 0.1344(2) 0.0276(6) Uani 1 d . .
C30 C -0.2108(3) 0.3168(3) 0.1118(2) 0.0436(9) Uani 1 d . .
H30 H -0.2448(3) 0.2910(3) 0.1468(2) 0.052 Uiso 1 calc R .
C31 C -0.2862(3) 0.3142(3) 0.0382(2) 0.0454(9) Uani 1 d . .
H31 H -0.3687(3) 0.2856(3) 0.0242(2) 0.054 Uiso 1 calc R .
C32 C -0.2388(3) 0.3537(2) -0.0134(2) 0.0330(7) Uani 1 d . .
C33 C -0.1162(3) 0.3953(3) 0.0082(2) 0.0431(8) Uani 1 d . .
H33 H -0.0830(3) 0.4224(3) -0.0264(2) 0.052 Uiso 1 calc R .
C34 C -0.0419(3) 0.3972(3) 0.0814(2) 0.0425(8) Uani 1 d . .
H34 H 0.0404(3) 0.4265(3) 0.0954(2) 0.051 Uiso 1 calc R .
C35 C -0.4304(4) 0.3163(5) -0.1105(3) 0.083(2) Uani 1 d . .
H35A H -0.4472(4) 0.2462(9) -0.1148(27) 0.125 Uiso 1 calc R .
H35B H -0.4659(7) 0.3246(33) -0.1616(14) 0.125 Uiso 1 calc R .
H35C H -0.4641(7) 0.3520(24) -0.0705(15) 0.125 Uiso 1 calc R .
C36 C 0.1516(3) 0.5827(2) 0.4004(2) 0.0278(6) Uani 1 d . .
H36 H 0.1470(3) 0.6427(2) 0.4352(2) 0.033 Uiso 1 calc R .
C37 C 0.2110(3) 0.5274(2) 0.5138(2) 0.0251(6) Uani 1 d . .
C38 C 0.3180(3) 0.5953(2) 0.5608(2) 0.0295(6) Uani 1 d . .
H38 H 0.3637(3) 0.6317(2) 0.5368(2) 0.035 Uiso 1 calc R .
C39 C 0.3590(3) 0.6102(2) 0.6436(2) 0.0305(6) Uani 1 d . .
H39 H 0.4311(3) 0.6561(2) 0.6745(2) 0.037 Uiso 1 calc R .
C40 C 0.2902(3) 0.5555(3) 0.6789(2) 0.0324(7) Uani 1 d . .
C41 C 0.1809(3) 0.4898(3) 0.6330(2) 0.0365(7) Uani 1 d . .
H41 H 0.1336(3) 0.4556(3) 0.6575(2) 0.044 Uiso 1 calc R .
C42 C 0.1418(3) 0.4746(2) 0.5509(2) 0.0314(6) Uani 1 d . .
H42 H 0.0692(3) 0.4291(2) 0.5202(2) 0.038 Uiso 1 calc R .
C43 C 0.4445(4) 0.6102(4) 0.8042(2) 0.0506(10) Uani 1 d . .
H43A H 0.4993(4) 0.5801(16) 0.7782(10) 0.076 Uiso 1 calc R .
H43B H 0.4583(9) 0.6039(21) 0.8575(6) 0.076 Uiso 1 calc R .
H43C H 0.4578(9) 0.6801(6) 0.8077(16) 0.076 Uiso 1 calc R .
C44 C 0.1046(3) 0.6516(2) 0.2930(2) 0.0264(6) Uani 1 d . .
C45 C 0.0436(3) 0.7190(2) 0.3280(2) 0.0341(7) Uani 1 d . .
H45 H 0.0200(3) 0.7126(2) 0.3731(2) 0.041 Uiso 1 calc R .
C46 C 0.0167(3) 0.7963(3) 0.2972(2) 0.0377(7) Uani 1 d . .
H46 H -0.0221(3) 0.8421(3) 0.3228(2) 0.045 Uiso 1 calc R .
C47 C 0.0478(3) 0.8049(2) 0.2284(2) 0.0364(7) Uani 1 d . .
C48 C 0.1076(4) 0.7377(3) 0.1925(2) 0.0437(9) Uani 1 d . .
H48 H 0.1289(4) 0.7431(3) 0.1464(2) 0.052 Uiso 1 calc R .
C49 C 0.1364(4) 0.6624(3) 0.2241(2) 0.0387(8) Uani 1 d . .
H49 H 0.1776(4) 0.6182(3) 0.1993(2) 0.046 Uiso 1 calc R .
C50 C -0.0352(5) 0.9484(3) 0.2311(3) 0.0649(13) Uani 1 d . .
H50A H -0.1136(14) 0.9142(5) 0.2306(20) 0.097 Uiso 1 calc R .
H50B H -0.0443(31) 0.9970(17) 0.2028(14) 0.097 Uiso 1 calc R .
H50C H 0.0124(17) 0.9819(20) 0.2859(7) 0.097 Uiso 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'
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_3
_geom_angle_publ_flag
Mo2 Mo1 N3 92.60(7) . y
Mo2 Mo1 O1 92.23(6) . y
N3 Mo1 O1 174.51(8) . y
Mo2 Mo1 N5 92.92(6) . y
N3 Mo1 N5 92.85(10) . y
O1 Mo1 N5 84.29(9) . y
Mo2 Mo1 N1 92.73(7) . y
N3 Mo1 N1 92.89(10) . y
O1 Mo1 N1 89.49(9) . y
N5 Mo1 N1 171.75(9) . y
Mo1 Mo2 O2 91.71(6) . y
Mo1 Mo2 N4 92.94(6) . y
O2 Mo2 N4 175.07(8) . y
Mo1 Mo2 N6 92.62(6) . y
O2 Mo2 N6 84.87(9) . y
N4 Mo2 N6 93.32(10) . y
Mo1 Mo2 N2 93.02(7) . y
O2 Mo2 N2 88.88(9) . y
N4 Mo2 N2 92.47(10) . y
N6 Mo2 N2 171.70(9) . y
Cl2A C51A Cl1A 115.0(5) . n
Cl2B C51B Cl1B 97.3(9) . n
Cl4A C52A Cl3A 113.1(9) . n
Cl4B C52B Cl3B 114.90(15) . n
C52B Cl4B Cl4B 124.2(22) 2_677 n
C1 O1 Mo1 116.6(2) . y
C1 O2 Mo2 116.7(2) . y
C10 O3 C13 117.3(3) . n
C17 O4 C20 116.5(3) . n
C25 O5 C28 117.4(3) . n
C32 O6 C35 117.5(3) . n
C40 O7 C43 117.4(3) . n
C47 O8 C50 116.6(3) . n
C6 N1 C7 116.1(3) . y
C6 N1 Mo1 116.8(2) . y
C7 N1 Mo1 127.1(2) . y
C6 N2 C14 117.2(3) . y
C6 N2 Mo2 116.4(2) . y
C14 N2 Mo2 126.3(2) . y
C21 N3 C22 117.7(3) . y
C21 N3 Mo1 118.1(2) . y
C22 N3 Mo1 124.1(2) . y
C21 N4 C29 118.4(3) . y
C21 N4 Mo2 116.5(2) . y
C29 N4 Mo2 125.0(2) . y
C36 N5 C37 118.1(2) . y
C36 N5 Mo1 117.5(2) . y
C37 N5 Mo1 121.0(2) . y
C36 N6 C44 118.4(3) . y
C36 N6 Mo2 116.4(2) . y
C44 N6 Mo2 124.7(2) . y
O1 C1 O2 122.3(3) . y
O1 C1 C2 118.1(3) . y
O2 C1 C2 119.6(3) . y
C3 C2 C1 123.1(3) . y
C2 C3 C4 124.6(3) . y
C5 C4 C3 123.7(4) . y
N2 C6 N1 121.1(3) . y
C8 C7 C12 118.2(3) . n
C8 C7 N1 121.4(3) . n
C12 C7 N1 120.4(3) . n
C7 C8 C9 121.6(3) . n
C10 C9 C8 119.2(3) . n
O3 C10 C9 123.8(3) . n
O3 C10 C11 116.5(3) . n
C9 C10 C11 119.7(3) . n
C12 C11 C10 120.6(3) . n
C11 C12 C7 120.6(3) . n
C19 C14 C15 117.7(3) . n
C19 C14 N2 119.3(3) . n
C15 C14 N2 123.0(3) . n
C16 C15 C14 120.8(3) . n
C17 C16 C15 120.8(3) . n
O4 C17 C18 125.0(3) . n
O4 C17 C16 116.0(3) . n
C18 C17 C16 119.0(3) . n
C17 C18 C19 120.1(3) . n
C14 C19 C18 121.5(3) . n
N3 C21 N4 119.8(3) . y
C27 C22 C23 118.4(3) . n
C27 C22 N3 122.6(3) . n
C23 C22 N3 119.1(3) . n
C24 C23 C22 120.6(3) . n
C23 C24 C25 120.4(3) . n
O5 C25 C24 115.3(3) . n
O5 C25 C26 125.1(3) . n
C24 C25 C26 119.6(3) . n
C25 C26 C27 119.7(3) . n
C22 C27 C26 121.2(3) . n
C30 C29 C34 116.8(3) . n
C30 C29 N4 125.1(3) . n
C34 C29 N4 118.1(3) . n
C29 C30 C31 122.1(3) . n
C32 C31 C30 120.1(3) . n
C31 C32 C33 119.1(3) . n
C31 C32 O6 125.0(3) . n
C33 C32 O6 116.0(3) . n
C32 C33 C34 120.5(3) . n
C33 C34 C29 121.5(3) . n
N5 C36 N6 119.7(3) . y
C38 C37 C42 118.8(3) . n
C38 C37 N5 120.8(3) . n
C42 C37 N5 120.4(3) . n
C37 C38 C39 121.4(3) . n
C40 C39 C38 118.9(3) . n
O7 C40 C41 115.5(3) . n
O7 C40 C39 124.2(3) . n
C41 C40 C39 120.3(3) . n
C40 C41 C42 120.3(3) . n
C41 C42 C37 120.3(3) . n
C45 C44 C49 117.5(3) . n
C45 C44 N6 124.0(3) . n
C49 C44 N6 118.4(3) . n
C44 C45 C46 121.5(3) . n
C47 C46 C45 120.0(3) . n
O8 C47 C48 116.7(3) . n
O8 C47 C46 124.3(3) . n
C48 C47 C46 119.1(3) . n
C47 C48 C49 120.8(3) . n
C48 C49 C44 121.1(3) . n
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 Mo2 2.0899(3) . y
Mo1 N3 2.116(3) . y
Mo1 O1 2.124(2) . y
Mo1 N5 2.133(2) . y
Mo1 N1 2.152(3) . y
Mo2 O2 2.130(2) . y
Mo2 N4 2.137(2) . y
Mo2 N6 2.153(2) . y
Mo2 N2 2.158(2) . y
C51A Cl2A 1.756(8) . n
C51A Cl1A 1.774(9) . n
C51B Cl2B 1.73(2) . n
C51B Cl1B 1.82(2) . n
C52A Cl4A 1.455(13) . n
C52A Cl3A 1.875(13) . n
C52B Cl4B 1.760(2) . n
C52B Cl3B 1.7600(11) . n
Cl4B Cl4B 2.00(5) 2_677 n
O1 C1 1.275(4) . y
O2 C1 1.278(3) . y
O3 C10 1.374(4) . n
O3 C13 1.410(5) . n
O4 C17 1.374(4) . n
O4 C20 1.423(5) . n
O5 C25 1.376(4) . n
O5 C28 1.416(4) . n
O6 C32 1.380(4) . n
O6 C35 1.404(5) . n
O7 C40 1.373(4) . n
O7 C43 1.419(4) . n
O8 C47 1.375(4) . n
O8 C50 1.420(5) . n
N1 C6 1.327(4) . y
N1 C7 1.424(4) . y
N2 C6 1.322(4) . y
N2 C14 1.424(4) . y
N3 C21 1.322(4) . y
N3 C22 1.430(4) . y
N4 C21 1.331(4) . y
N4 C29 1.429(4) . y
N5 C36 1.322(4) . y
N5 C37 1.430(4) . y
N6 C36 1.335(4) . y
N6 C44 1.421(4) . y
C1 C2 1.470(4) . y
C2 C3 1.330(5) . y
C3 C4 1.452(5) . y
C4 C5 1.329(6) . y
C7 C8 1.382(4) . n
C7 C12 1.397(4) . n
C8 C9 1.398(4) . n
C9 C10 1.387(5) . n
C10 C11 1.386(5) . n
C11 C12 1.382(5) . n
C14 C19 1.388(4) . n
C14 C15 1.395(5) . n
C15 C16 1.387(5) . n
C16 C17 1.388(5) . n
C17 C18 1.377(5) . n
C18 C19 1.396(5) . n
C22 C27 1.385(4) . n
C22 C23 1.399(4) . n
C23 C24 1.384(4) . n
C24 C25 1.386(4) . n
C25 C26 1.387(4) . n
C26 C27 1.391(4) . n
C29 C30 1.377(5) . n
C29 C34 1.391(4) . n
C30 C31 1.397(5) . n
C31 C32 1.367(5) . n
C32 C33 1.379(5) . n
C33 C34 1.387(5) . n
C37 C38 1.383(4) . n
C37 C42 1.399(4) . n
C38 C39 1.397(4) . n
C39 C40 1.387(4) . n
C40 C41 1.384(5) . n
C41 C42 1.384(4) . n
C44 C45 1.383(4) . n
C44 C49 1.402(4) . n
C45 C46 1.394(4) . n
C46 C47 1.389(5) . n
C47 C48 1.376(5) . n
C48 C49 1.382(5) . n
