#------------------------------------------------------------------------------
#$Date: 2016-03-22 11:37:58 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178908 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/37/4113708.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_4113708
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
'[[(H3COC6H4N)2CH]3Mo2]2,(O2CCHCCHCO2),2(ClCH2CH2Cl)'
_chemical_formula_structural
;
 [Mo2(DAniF)3]2(mu-O2C(H)C=C=C(H)CO2).2(ClCH2CH2Cl)
;
_chemical_formula_sum            'C99 H100 Cl4 Mo4 N12 O16'
_chemical_formula_weight         2239.47
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           43
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'F 2 -2d'
_symmetry_space_group_name_H-M   'F d d 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   36.948(4)
_cell_length_b                   51.990(6)
_cell_length_c                   10.2531(11)
_cell_measurement_reflns_used    8054
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.51
_cell_measurement_theta_min      2.34
_cell_volume                     19695(4)
_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-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measurement_device       'Bruker SMART 1000'
_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  0.0380
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       67
_diffrn_reflns_limit_k_min       -67
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            34147
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         1.92
_diffrn_standards_number         'none (area detector data)'
_exptl_absorpt_coefficient_mu    0.677
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.654
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.510
_exptl_crystal_density_method    none
_exptl_crystal_description       needle
_exptl_crystal_F_000             9136
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.371
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(2)
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.056
_refine_ls_goodness_of_fit_obs   1.051
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     609
_refine_ls_number_reflns         11075
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.057
_refine_ls_restrained_S_obs      1.051
_refine_ls_R_factor_all          0.0310
_refine_ls_R_factor_obs          0.0278
_refine_ls_shift/esd_max         -0.004
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0280P)²+42.0668P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0654
_refine_ls_wR_factor_obs         0.0631
_reflns_number_observed          10472
_reflns_number_total             11077
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ja029101isi20030123_021228_15.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^)+(0.0280P)^2^+42.0668P] 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^)+(0.0280P)^2^+42.0668P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        19695.4(37)
_cod_database_code               4113708
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'
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
Mo1 Mo -0.159273(6) 0.173752(4) 2.51004(2) 0.02426(5) Uani 1 d .
Mo2 Mo -0.148150(6) 0.208245(4) 2.41295(2) 0.02404(5) Uani 1 d .
Cl1 Cl -0.00096(3) 0.13330(2) 2.17345(11) 0.0590(2) Uani 1 d .
Cl2 Cl -0.03496(4) 0.08813(2) 1.97912(11) 0.0737(3) Uani 1 d .
O1 O -0.20525(5) 0.19001(3) 2.6065(2) 0.0282(4) Uani 1 d .
O2 O -0.19336(5) 0.22713(3) 2.5036(2) 0.0267(4) Uani 1 d .
O3 O -0.11326(8) 0.11579(4) 3.0934(2) 0.0535(6) Uani 1 d .
O4 O -0.06127(7) 0.32375(4) 2.5668(2) 0.0470(6) Uani 1 d .
O5 O -0.07204(7) 0.05471(4) 2.5590(2) 0.0451(6) Uani 1 d .
O6 O -0.02633(6) 0.24630(4) 1.9232(2) 0.0442(5) Uani 1 d .
O7 O -0.26562(7) 0.06571(4) 2.4006(3) 0.0517(6) Uani 1 d .
O8 O -0.19081(7) 0.27430(4) 1.8699(2) 0.0444(5) Uani 1 d .
N1 N -0.12842(6) 0.18492(4) 2.6779(2) 0.0281(5) Uani 1 d .
N2 N -0.11584(6) 0.22292(4) 2.5729(2) 0.0270(5) Uani 1 d .
N3 N -0.11436(6) 0.15503(4) 2.4260(3) 0.0297(5) Uani 1 d .
N4 N -0.10191(6) 0.19242(4) 2.3135(2) 0.0289(5) Uani 1 d .
N5 N -0.19443(7) 0.16046(4) 2.3580(2) 0.0303(5) Uani 1 d .
N6 N -0.18270(7) 0.19846(4) 2.2544(2) 0.0313(5) Uani 1 d .
C1 C -0.21169(7) 0.21367(5) 2.5834(3) 0.0263(5) Uani 1 d .
C2 C -0.24143(7) 0.22567(5) 2.6592(3) 0.0302(5) Uani 1 d .
H2A H -0.25485(7) 0.21517(5) 2.7145(3) 0.036 Uiso 1 calc R
C3 C -0.2500 0.2500 2.6534(4) 0.0292(7) Uani 1 d S
C4 C -0.11324(8) 0.20811(5) 2.6782(3) 0.0291(6) Uani 1 d .
H4A H -0.10090(8) 0.21393(5) 2.7516(3) 0.035 Uiso 1 calc R
C5 C -0.12471(8) 0.16874(5) 2.7886(3) 0.0289(6) Uani 1 d .
C6 C -0.09355(9) 0.16766(6) 2.8659(3) 0.0396(7) Uani 1 d .
H6A H -0.07451(9) 0.17886(6) 2.8488(3) 0.048 Uiso 1 calc R
C7 C -0.09053(10) 0.15027(6) 2.9670(3) 0.0458(8) Uani 1 d .
H7A H -0.06968(10) 0.14994(6) 3.0178(3) 0.055 Uiso 1 calc R
C8 C -0.11883(9) 0.13314(6) 2.9932(3) 0.0392(7) Uani 1 d .
C9 C -0.14985(9) 0.13440(6) 2.9215(4) 0.0416(7) Uani 1 d .
H9A H -0.16900(9) 0.12339(6) 2.9401(4) 0.050 Uiso 1 calc R
C10 C -0.15292(8) 0.15227(5) 2.8197(3) 0.0359(6) Uani 1 d .
H10A H -0.17431(8) 0.15309(5) 2.7721(3) 0.043 Uiso 1 calc R
C11 C -0.12988(12) 0.09102(6) 3.0769(4) 0.0545(9) Uani 1 d .
H11A H -0.12448(12) 0.08041(6) 3.1510(4) 0.082 Uiso 1 calc R
H11B H -0.12065(12) 0.08303(6) 2.9993(4) 0.082 Uiso 1 calc R
H11C H -0.15562(12) 0.09307(6) 3.0694(4) 0.082 Uiso 1 calc R
C12 C -0.10163(7) 0.24839(5) 2.5750(3) 0.0279(5) Uani 1 d .
C13 C -0.11325(8) 0.26552(5) 2.4797(3) 0.0353(6) Uani 1 d .
H13A H -0.12985(8) 0.25995(5) 2.4177(3) 0.042 Uiso 1 calc R
C14 C -0.10072(9) 0.29094(6) 2.4743(3) 0.0395(7) Uani 1 d .
H14A H -0.10886(9) 0.30201(6) 2.4093(3) 0.047 Uiso 1 calc R
C15 C -0.07623(8) 0.29938(5) 2.5661(3) 0.0358(6) Uani 1 d .
C16 C -0.06469(8) 0.28282(5) 2.6644(3) 0.0358(6) Uani 1 d .
H16A H -0.04874(8) 0.28865(5) 2.7280(3) 0.043 Uiso 1 calc R
C17 C -0.07703(7) 0.25752(5) 2.6674(3) 0.0324(6) Uani 1 d .
H17A H -0.06872(7) 0.24649(5) 2.7322(3) 0.039 Uiso 1 calc R
C18 C -0.06989(13) 0.33948(6) 2.4569(4) 0.0616(11) Uani 1 d .
H18A H -0.05835(13) 0.35593(6) 2.4661(4) 0.092 Uiso 1 calc R
H18B H -0.09564(13) 0.34180(6) 2.4521(4) 0.092 Uiso 1 calc R
H18C H -0.06148(13) 0.33129(6) 2.3786(4) 0.092 Uiso 1 calc R
C19 C -0.09416(8) 0.16799(5) 2.3418(3) 0.0315(6) Uani 1 d .
H19A H -0.07448(8) 0.16001(5) 2.3023(3) 0.038 Uiso 1 calc R
C20 C -0.10311(7) 0.12945(5) 2.4613(3) 0.0285(6) Uani 1 d .
C21 C -0.12001(9) 0.10807(5) 2.4090(3) 0.0405(7) Uani 1 d .
H21A H -0.13904(9) 0.11019(5) 2.3506(3) 0.049 Uiso 1 calc R
C22 C -0.10879(10) 0.08348(6) 2.4428(3) 0.0447(8) Uani 1 d .
H22A H -0.11995(10) 0.06926(6) 2.4053(3) 0.054 Uiso 1 calc R
C23 C -0.08115(8) 0.07997(5) 2.5319(3) 0.0333(6) Uani 1 d .
C24 C -0.06505(9) 0.10110(6) 2.5889(4) 0.0467(8) Uani 1 d .
H24A H -0.04687(9) 0.09897(6) 2.6507(4) 0.056 Uiso 1 calc R
C25 C -0.07642(9) 0.12588(6) 2.5525(4) 0.0464(8) Uani 1 d .
H25A H -0.06563(9) 0.14015(6) 2.5911(4) 0.056 Uiso 1 calc R
C26 C -0.04577(11) 0.05030(7) 2.6574(4) 0.0608(10) Uani 1 d .
H26A H -0.04186(11) 0.03214(7) 2.6668(4) 0.091 Uiso 1 calc R
H26B H -0.05420(11) 0.05729(7) 2.7385(4) 0.091 Uiso 1 calc R
H26C H -0.02346(11) 0.05850(7) 2.6333(4) 0.091 Uiso 1 calc R
C27 C -0.08061(8) 0.20552(5) 2.2184(3) 0.0282(5) Uani 1 d .
C28 C -0.04667(7) 0.19745(5) 2.1758(3) 0.0334(6) Uani 1 d .
H28A H -0.03630(7) 0.18301(5) 2.2141(3) 0.040 Uiso 1 calc R
C29 C -0.02771(8) 0.21022(6) 2.0781(3) 0.0355(6) Uani 1 d .
H29A H -0.00531(8) 0.20410(6) 2.0508(3) 0.043 Uiso 1 calc R
C30 C -0.04241(8) 0.23223(5) 2.0211(3) 0.0337(6) Uani 1 d .
C31 C -0.07573(9) 0.24106(6) 2.0647(3) 0.0437(7) Uani 1 d .
H31A H -0.08553(9) 0.25598(6) 2.0292(3) 0.052 Uiso 1 calc R
C32 C -0.09458(8) 0.22785(6) 2.1609(4) 0.0402(7) Uani 1 d .
H32A H -0.11702(8) 0.23397(6) 2.1877(4) 0.048 Uiso 1 calc R
C33 C 0.00737(10) 0.23736(7) 1.8724(3) 0.0490(8) Uani 1 d .
H33A H 0.01554(10) 0.24884(7) 1.8052(3) 0.074 Uiso 1 calc R
H33B H 0.00427(10) 0.22044(7) 1.8367(3) 0.074 Uiso 1 calc R
H33C H 0.02498(10) 0.23680(7) 1.9412(3) 0.074 Uiso 1 calc R
C34 C -0.19923(8) 0.17593(5) 2.2564(3) 0.0322(6) Uani 1 d .
H34A H -0.21405(8) 0.17097(5) 2.1875(3) 0.039 Uiso 1 calc R
C35 C -0.21286(8) 0.13625(5) 2.3618(3) 0.0306(6) Uani 1 d .
C36 C -0.22906(8) 0.12862(5) 2.4784(3) 0.0340(6) Uani 1 d .
H36A H -0.22826(8) 0.13947(5) 2.5504(3) 0.041 Uiso 1 calc R
C37 C -0.24645(9) 0.10491(6) 2.4883(3) 0.0397(7) Uani 1 d .
H37A H -0.25731(9) 0.10005(6) 2.5663(3) 0.048 Uiso 1 calc R
C38 C -0.24750(9) 0.08858(5) 2.3813(3) 0.0389(7) Uani 1 d .
C39 C -0.23159(9) 0.09591(5) 2.2643(4) 0.0416(7) Uani 1 d .
H39A H -0.23251(9) 0.08503(5) 2.1923(4) 0.050 Uiso 1 calc R
C40 C -0.21421(8) 0.11970(5) 2.2552(3) 0.0379(6) Uani 1 d .
H40A H -0.20342(8) 0.12454(5) 2.1771(3) 0.046 Uiso 1 calc R
C41 C -0.26762(13) 0.04821(7) 2.2945(4) 0.0654(12) Uani 1 d .
H41A H -0.28085(13) 0.03318(7) 2.3207(4) 0.098 Uiso 1 calc R
H41B H -0.24361(13) 0.04334(7) 2.2685(4) 0.098 Uiso 1 calc R
H41C H -0.27974(13) 0.05628(7) 2.2225(4) 0.098 Uiso 1 calc R
C42 C -0.18819(7) 0.21599(5) 2.1492(3) 0.0308(6) Uani 1 d .
C43 C -0.17878(10) 0.21033(6) 2.0228(3) 0.0427(7) Uani 1 d .
H43A H -0.17190(10) 0.19366(6) 2.0013(3) 0.051 Uiso 1 calc R
C44 C -0.17941(10) 0.22924(6) 1.9264(3) 0.0435(7) Uani 1 d .
H44A H -0.17273(10) 0.22518(6) 1.8414(3) 0.052 Uiso 1 calc R
C45 C -0.19003(8) 0.25416(6) 1.9573(3) 0.0353(6) Uani 1 d .
C46 C -0.20072(10) 0.25961(6) 2.0831(3) 0.0463(8) Uani 1 d .
H46A H -0.20861(10) 0.27609(6) 2.1040(3) 0.056 Uiso 1 calc R
C47 C -0.19984(9) 0.24091(6) 2.1781(3) 0.0434(8) Uani 1 d .
H47A H -0.20711(9) 0.24491(6) 2.2625(3) 0.052 Uiso 1 calc R
C48 C -0.16673(9) 0.27273(6) 1.7628(3) 0.0446(7) Uani 1 d .
H48A H -0.16956(9) 0.28766(6) 1.7086(3) 0.067 Uiso 1 calc R
H48B H -0.17203(9) 0.25757(6) 1.7128(3) 0.067 Uiso 1 calc R
H48C H -0.14229(9) 0.27188(6) 1.7942(3) 0.067 Uiso 1 calc R
C49 C -0.02724(13) 0.10630(8) 2.2244(4) 0.0661(11) Uani 1 d .
H49A H -0.02147(13) 0.10229(8) 2.3144(4) 0.079 Uiso 1 calc R
H49B H -0.05271(13) 0.11074(8) 2.2202(4) 0.079 Uiso 1 calc R
C50 C -0.02062(15) 0.08332(8) 2.1429(5) 0.0791(14) Uani 1 d .
H50A H -0.03350(15) 0.06876(8) 2.1796(5) 0.095 Uiso 1 calc R
H50B H 0.00502(15) 0.07931(8) 2.1438(5) 0.095 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_1
_geom_angle_publ_flag
Mo2 Mo1 N3 92.68(6) . y
Mo2 Mo1 O1 92.13(5) . y
N3 Mo1 O1 175.08(8) . y
Mo2 Mo1 N5 92.82(6) . y
N3 Mo1 N5 91.76(9) . y
O1 Mo1 N5 89.00(8) . y
Mo2 Mo1 N1 92.60(6) . y
N3 Mo1 N1 91.98(9) . y
O1 Mo1 N1 86.80(8) . y
N5 Mo1 N1 173.26(9) . y
Mo1 Mo2 N6 92.33(6) . y
Mo1 Mo2 O2 91.90(5) . y
N6 Mo2 O2 88.47(8) . y
Mo1 Mo2 N4 93.07(6) . y
N6 Mo2 N4 91.32(9) . y
O2 Mo2 N4 175.03(7) . y
Mo1 Mo2 N2 92.86(6) . y
N6 Mo2 N2 172.93(8) . y
O2 Mo2 N2 86.57(8) . y
N4 Mo2 N2 93.19(9) . y
C1 O1 Mo1 116.3(2) . y
C1 O2 Mo2 116.2(2) . y
C8 O3 C11 115.7(3) . n
C15 O4 C18 115.6(3) . n
C23 O5 C26 117.6(3) . n
C30 O6 C33 118.0(2) . n
C38 O7 C41 117.9(3) . n
C45 O8 C48 116.6(2) . n
C4 N1 C5 119.6(2) . y
C4 N1 Mo1 118.1(2) . y
C5 N1 Mo1 122.2(2) . y
C4 N2 C12 120.0(2) . y
C4 N2 Mo2 116.8(2) . y
C12 N2 Mo2 122.8(2) . y
C19 N3 C20 118.1(2) . y
C19 N3 Mo1 118.3(2) . y
C20 N3 Mo1 123.5(2) . y
C19 N4 C27 119.0(2) . y
C19 N4 Mo2 115.6(2) . y
C27 N4 Mo2 125.4(2) . y
C34 N5 C35 119.4(2) . y
C34 N5 Mo1 117.1(2) . y
C35 N5 Mo1 123.5(2) . y
C34 N6 C42 120.8(3) . y
C34 N6 Mo2 118.5(2) . y
C42 N6 Mo2 120.6(2) . y
O2 C1 O1 123.4(2) . y
O2 C1 C2 120.0(2) . y
O1 C1 C2 116.5(2) . y
C3 C2 C1 124.3(3) . y
C2 C3 C2 174.8(5) 14_455 y
N1 C4 N2 119.5(3) . y
C10 C5 C6 117.6(3) . n
C10 C5 N1 118.5(3) . n
C6 C5 N1 123.8(3) . n
C7 C6 C5 121.2(3) . n
C6 C7 C8 120.0(3) . n
C9 C8 O3 123.9(3) . n
C9 C8 C7 119.6(3) . n
O3 C8 C7 116.5(3) . n
C8 C9 C10 120.1(3) . n
C5 C10 C9 121.3(3) . n
C13 C12 C17 117.4(2) . n
C13 C12 N2 118.1(2) . n
C17 C12 N2 124.5(2) . n
C12 C13 C14 122.0(3) . n
C15 C14 C13 119.3(3) . n
C14 C15 O4 123.9(3) . n
C14 C15 C16 119.9(3) . n
O4 C15 C16 116.2(3) . n
C15 C16 C17 120.0(3) . n
C16 C17 C12 121.3(3) . n
N3 C19 N4 120.3(3) . y
C25 C20 C21 118.7(3) . n
C25 C20 N3 120.3(3) . n
C21 C20 N3 120.9(3) . n
C20 C21 C22 120.5(3) . n
C23 C22 C21 120.5(3) . n
C24 C23 C22 119.6(3) . n
C24 C23 O5 124.4(3) . n
C22 C23 O5 116.0(3) . n
C23 C24 C25 119.3(3) . n
C20 C25 C24 121.3(3) . n
C28 C27 C32 116.7(3) . n
C28 C27 N4 124.6(2) . n
C32 C27 N4 118.7(3) . n
C29 C28 C27 122.4(3) . n
C28 C29 C30 119.8(3) . n
O6 C30 C31 116.2(3) . n
O6 C30 C29 125.0(3) . n
C31 C30 C29 118.8(3) . n
C30 C31 C32 120.7(3) . n
C31 C32 C27 121.6(3) . n
N6 C34 N5 119.2(3) . y
C40 C35 C36 118.8(3) . n
C40 C35 N5 122.6(3) . n
C36 C35 N5 118.6(2) . n
C37 C36 C35 120.8(3) . n
C38 C37 C36 119.8(3) . n
O7 C38 C37 115.3(3) . n
O7 C38 C39 124.5(3) . n
C37 C38 C39 120.2(3) . n
C38 C39 C40 119.6(3) . n
C35 C40 C39 120.8(3) . n
C43 C42 C47 118.5(3) . n
C43 C42 N6 122.7(3) . n
C47 C42 N6 118.4(3) . n
C42 C43 C44 120.9(3) . n
C45 C44 C43 120.0(3) . n
O8 C45 C46 116.5(3) . n
O8 C45 C44 124.4(3) . n
C46 C45 C44 119.1(3) . n
C47 C46 C45 120.7(3) . n
C46 C47 C42 120.8(3) . n
C50 C49 Cl1 112.3(3) . n
C49 C50 Cl2 111.8(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 2.0919(3) . y
Mo1 N3 2.108(2) . y
Mo1 O1 2.140(2) . y
Mo1 N5 2.144(2) . y
Mo1 N1 2.144(2) . y
Mo2 N6 2.129(2) . y
Mo2 O2 2.149(2) . y
Mo2 N4 2.153(2) . y
Mo2 N2 2.167(2) . y
Cl1 C49 1.785(4) . n
Cl2 C50 1.779(5) . n
O1 C1 1.275(3) . y
O2 C1 1.272(3) . y
O3 C8 1.383(3) . n
O3 C11 1.436(4) . n
O4 C15 1.382(3) . n
O4 C18 1.428(4) . n
O5 C23 1.384(3) . n
O5 C26 1.418(4) . n
O6 C30 1.377(3) . n
O6 C33 1.427(4) . n
O7 C38 1.379(4) . n
O7 C41 1.420(4) . n
O8 C45 1.379(3) . n
O8 C48 1.416(4) . n
N1 C4 1.330(3) . y
N1 C5 1.420(3) . y
N2 C4 1.330(3) . y
N2 C12 1.425(3) . y
N3 C19 1.325(4) . y
N3 C20 1.439(3) . y
N4 C19 1.334(3) . y
N4 C27 1.426(3) . y
N5 C34 1.328(4) . y
N5 C35 1.431(3) . y
N6 C34 1.321(3) . y
N6 C42 1.427(4) . y
C1 C2 1.483(4) . y
C2 C3 1.305(2) . y
C3 C2 1.305(2) 14_455 y
C5 C10 1.386(4) . n
C5 C6 1.399(4) . n
C6 C7 1.380(4) . n
C7 C8 1.400(5) . n
C8 C9 1.363(5) . n
C9 C10 1.402(4) . n
C12 C13 1.390(4) . n
C12 C17 1.396(4) . n
C13 C14 1.401(4) . n
C14 C15 1.378(5) . n
C15 C16 1.392(4) . n
C16 C17 1.392(4) . n
C20 C25 1.371(4) . n
C20 C21 1.383(4) . n
C21 C22 1.388(4) . n
C22 C23 1.382(4) . n
C23 C24 1.379(4) . n
C24 C25 1.406(4) . n
C27 C28 1.393(4) . n
C27 C32 1.401(4) . n
C28 C29 1.391(4) . n
C29 C30 1.395(4) . n
C30 C31 1.388(4) . n
C31 C32 1.389(4) . n
C35 C40 1.392(4) . n
C35 C36 1.395(4) . n
C36 C37 1.393(4) . n
C37 C38 1.388(4) . n
C38 C39 1.389(5) . n
C39 C40 1.397(4) . n
C42 C43 1.373(4) . n
C42 C47 1.397(4) . n
C43 C44 1.395(4) . n
C44 C45 1.391(4) . n
C45 C46 1.378(4) . n
C46 C47 1.376(4) . n
C49 C50 1.478(6) . n
