#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:39:14 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179510 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/07/4340709.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_4340709
loop_
_publ_author_name
'Cheng, Tao'
'Meng, Miao'
'Lei, Hao'
'Liu, Chun Y.'
_publ_section_title
;
 Perturbation of the Charge Density between Two Bridged Mo2 Centers: The
 Remote Substituent Effects.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9213
_journal_page_last               9221
_journal_paper_doi               10.1021/ic501313q
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         '[Mo2(C15H9N2F6)3]2(O2CC6H4CO2) 2(CH2Cl2)'
_chemical_formula_sum            'C100 H62 Cl4 F36 Mo4 N12 O4'
_chemical_formula_weight         2705.18
_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                 108.783(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.4198(2)
_cell_length_b                   34.0885(4)
_cell_length_c                   13.9385(2)
_cell_measurement_reflns_used    6022
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      62.7880
_cell_measurement_theta_min      3.5800
_cell_volume                     5137.07(14)
_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      173(2)
_diffrn_detector_area_resol_mean 8.2417
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0329
_diffrn_reflns_av_sigmaI/netI    0.0447
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            17276
_diffrn_reflns_theta_full        62.72
_diffrn_reflns_theta_max         62.72
_diffrn_reflns_theta_min         3.59
_diffrn_standards_number         23298
_exptl_absorpt_coefficient_mu    5.980
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68180
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2676
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.880
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     730
_refine_ls_number_reflns         8106
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0556
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0553P)²+5.8774P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1054
_refine_ls_wR_factor_ref         0.1124
_reflns_number_gt                6788
_reflns_number_total             8106
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501313q_si_002.cif
_cod_data_source_block           6
_cod_depositor_comments
'Adding full bibliography for 4340705--4340709.cif.'
_cod_original_cell_volume        5137.07(13)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               4340709
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 0.16376(3) 0.113691(10) 0.56289(3) 0.02823(11) Uani 1 1 d . . .
Mo2 Mo 0.26980(3) 0.101157(10) 0.71208(3) 0.02911(11) Uani 1 1 d . . .
O2 O 0.3903(3) 0.06402(9) 0.6639(2) 0.0331(7) Uani 1 1 d . . .
O1 O 0.2765(3) 0.07712(9) 0.5046(2) 0.0323(7) Uani 1 1 d . . .
N3 N 0.0387(3) 0.14958(11) 0.6109(3) 0.0311(8) Uani 1 1 d . . .
N2 N 0.3892(3) 0.15062(11) 0.7184(3) 0.0329(8) Uani 1 1 d . . .
N6 N 0.1602(3) 0.05033(11) 0.7189(3) 0.0326(8) Uani 1 1 d . . .
N1 N 0.2718(3) 0.16472(11) 0.5547(3) 0.0322(8) Uani 1 1 d . . .
N4 N 0.1543(3) 0.13480(11) 0.7738(3) 0.0318(8) Uani 1 1 d . . .
N5 N 0.0491(3) 0.06300(10) 0.5540(3) 0.0304(8) Uani 1 1 d . . .
C51 C -0.0543(4) 0.05733(12) 0.4670(3) 0.0324(10) Uani 1 1 d . . .
C1 C 0.3641(4) 0.17352(14) 0.6367(3) 0.0353(10) Uani 1 1 d . . .
H1 H 0.4118 0.1957 0.6377 0.042 Uiso 1 1 calc R . .
C21 C 0.4856(4) 0.16097(14) 0.8069(3) 0.0343(10) Uani 1 1 d . . .
C3 C 0.0687(4) 0.04105(13) 0.6367(3) 0.0328(10) Uani 1 1 d . . .
H3 H 0.0187 0.0195 0.6363 0.039 Uiso 1 1 calc R . .
C41 C 0.1619(4) 0.13136(13) 0.8777(3) 0.0334(10) Uani 1 1 d . . .
C2 C 0.0589(4) 0.15287(13) 0.7092(3) 0.0317(10) Uani 1 1 d . . .
H2 H 0.0060 0.1679 0.7331 0.038 Uiso 1 1 calc R . .
C61 C 0.1769(4) 0.02948(13) 0.8101(3) 0.0342(10) Uani 1 1 d . . .
C63 C 0.1041(5) -0.00887(16) 0.9239(4) 0.0435(12) Uani 1 1 d . . .
H63 H 0.0402 -0.0222 0.9374 0.052 Uiso 1 1 calc R . .
C66 C 0.2931(5) 0.02986(15) 0.8830(4) 0.0440(12) Uani 1 1 d . . .
H66 H 0.3578 0.0427 0.8693 0.053 Uiso 1 1 calc R . .
C64 C 0.2207(5) -0.00828(15) 0.9954(4) 0.0427(12) Uani 1 1 d . . .
C62 C 0.0821(5) 0.01027(15) 0.8325(4) 0.0414(11) Uani 1 1 d . . .
H62 H 0.0029 0.0103 0.7856 0.050 Uiso 1 1 calc R . .
C65 C 0.3146(5) 0.01170(17) 0.9748(4) 0.0499(13) Uani 1 1 d . . .
H65 H 0.3927 0.0129 1.0232 0.060 Uiso 1 1 calc R . .
C31 C -0.0536(4) 0.17349(13) 0.5439(3) 0.0313(9) Uani 1 1 d . . .
F63 F 0.3612(3) -0.03767(11) 1.1389(3) 0.0687(10) Uani 1 1 d . . .
F62 F 0.2117(4) -0.00708(13) 1.1614(3) 0.0793(12) Uani 1 1 d . . .
F61 F 0.1800(4) -0.06180(12) 1.0854(3) 0.0902(14) Uani 1 1 d . . .
C16 C 0.3492(5) 0.20701(16) 0.4452(4) 0.0448(12) Uani 1 1 d . . .
H16 H 0.4276 0.2077 0.4933 0.054 Uiso 1 1 calc R . .
C14 C 0.2134(5) 0.22513(16) 0.2809(4) 0.0458(12) Uani 1 1 d . . .
C54 C -0.2632(5) 0.06079(15) 0.2958(4) 0.0453(12) Uani 1 1 d . . .
C53 C -0.2721(5) 0.04697(16) 0.3863(4) 0.0474(13) Uani 1 1 d . . .
H53 H -0.3482 0.0388 0.3900 0.057 Uiso 1 1 calc R . .
C6 C 0.3994(4) 0.01843(14) 0.4306(3) 0.0363(10) Uani 1 1 d . . .
H6 H 0.3323 0.0307 0.3838 0.044 Uiso 1 1 calc R . .
C7 C 0.5360(4) 0.01019(14) 0.6012(4) 0.0376(11) Uani 1 1 d . . .
H7 H 0.5603 0.0171 0.6693 0.045 Uiso 1 1 calc R . .
C5 C 0.4344(4) 0.02907(13) 0.5326(3) 0.0311(9) Uani 1 1 d . . .
C13 C 0.1192(5) 0.20410(15) 0.2978(4) 0.0437(12) Uani 1 1 d . . .
H13 H 0.0421 0.2028 0.2480 0.052 Uiso 1 1 calc R . .
C67 C 0.2427(6) -0.02852(16) 1.0948(4) 0.0509(14) Uani 1 1 d . . .
C22 C 0.5109(5) 0.19957(15) 0.8404(4) 0.0421(11) Uani 1 1 d . . .
H22 H 0.4635 0.2200 0.8033 0.051 Uiso 1 1 calc R . .
C42 C 0.2771(5) 0.13500(17) 0.9514(4) 0.0468(13) Uani 1 1 d . . .
H42 H 0.3460 0.1418 0.9333 0.056 Uiso 1 1 calc R . .
C26 C 0.5579(5) 0.13134(15) 0.8637(4) 0.0455(12) Uani 1 1 d . . .
H26 H 0.5421 0.1055 0.8418 0.055 Uiso 1 1 calc R . .
C34 C -0.2297(5) 0.21988(15) 0.4057(4) 0.0418(11) Uani 1 1 d . . .
C11 C 0.2546(4) 0.18603(13) 0.4648(3) 0.0346(10) Uani 1 1 d . . .
C52 C -0.1680(5) 0.04513(15) 0.4718(4) 0.0417(11) Uani 1 1 d . . .
H52 H -0.1746 0.0357 0.5325 0.050 Uiso 1 1 calc R . .
C23 C 0.6064(5) 0.20744(16) 0.9288(4) 0.0477(13) Uani 1 1 d . A .
H23 H 0.6228 0.2333 0.9504 0.057 Uiso 1 1 calc R . .
C35 C -0.1358(5) 0.23704(15) 0.4839(4) 0.0458(12) Uani 1 1 d . . .
H35 H -0.1321 0.2642 0.4904 0.055 Uiso 1 1 calc R . .
C33 C -0.2349(5) 0.17985(15) 0.3972(4) 0.0447(12) Uani 1 1 d . . .
H33 H -0.2976 0.1682 0.3451 0.054 Uiso 1 1 calc R . .
C12 C 0.1398(4) 0.18472(15) 0.3897(3) 0.0381(11) Uani 1 1 d . . .
H12 H 0.0756 0.1707 0.4010 0.046 Uiso 1 1 calc R . .
C43 C 0.2887(6) 0.12834(19) 1.0528(4) 0.0571(15) Uani 1 1 d . . .
H43 H 0.3657 0.1307 1.1022 0.069 Uiso 1 1 calc R . .
C55 C -0.1497(5) 0.07113(15) 0.2890(4) 0.0437(12) Uani 1 1 d . . .
H55 H -0.1434 0.0796 0.2274 0.052 Uiso 1 1 calc R . .
C32 C -0.1471(5) 0.15655(15) 0.4657(4) 0.0433(12) Uani 1 1 d . . .
H32 H -0.1512 0.1294 0.4590 0.052 Uiso 1 1 calc R . .
C44 C 0.1883(6) 0.11837(17) 1.0803(4) 0.0540(15) Uani 1 1 d . . .
C4 C 0.3630(4) 0.05845(13) 0.5690(3) 0.0319(10) Uani 1 1 d . . .
F33 F -0.3809(4) 0.26896(12) 0.3795(3) 0.0786(11) Uani 1 1 d . . .
F32 F -0.2751(3) 0.26847(12) 0.2796(3) 0.0810(12) Uani 1 1 d . . .
F31 F -0.4130(3) 0.22480(11) 0.2665(3) 0.0774(11) Uani 1 1 d . . .
F11 F 0.0841(5) 0.2551(2) 0.1364(4) 0.132(2) Uani 1 1 d . . .
C46 C 0.0619(5) 0.12203(18) 0.9068(4) 0.0496(13) Uani 1 1 d . . .
H46 H -0.0157 0.1200 0.8580 0.060 Uiso 1 1 calc R . .
C56 C -0.0447(4) 0.06900(14) 0.3736(4) 0.0374(10) Uani 1 1 d . . .
H56 H 0.0322 0.0753 0.3682 0.045 Uiso 1 1 calc R . .
C37 C -0.3233(5) 0.24566(16) 0.3341(4) 0.0478(13) Uani 1 1 d . . .
C24 C 0.6775(5) 0.17773(17) 0.9852(4) 0.0498(13) Uani 1 1 d D . .
C36 C -0.0476(5) 0.21413(14) 0.5521(4) 0.0403(11) Uani 1 1 d . . .
H36 H 0.0158 0.2259 0.6035 0.048 Uiso 1 1 calc R . .
C45 C 0.0739(6) 0.11560(19) 1.0072(4) 0.0590(15) Uani 1 1 d . . .
H45 H 0.0047 0.1094 1.0256 0.071 Uiso 1 1 calc R . .
C17 C 0.1922(6) 0.24427(19) 0.1812(5) 0.0580(15) Uani 1 1 d . . .
C15 C 0.3272(5) 0.22675(18) 0.3545(4) 0.0514(13) Uani 1 1 d . . .
H15 H 0.3903 0.2413 0.3431 0.062 Uiso 1 1 calc R . .
F53 F -0.3606(4) 0.06990(14) 0.1204(3) 0.0845(12) Uani 1 1 d . . .
F52 F -0.4623(4) 0.03964(16) 0.2001(3) 0.0985(15) Uani 1 1 d . . .
F43 F 0.2884(5) 0.12975(18) 1.2539(3) 0.1059(17) Uani 1 1 d . . .
F51 F -0.4318(5) 0.10144(16) 0.2200(4) 0.119(2) Uani 1 1 d . . .
F42 F 0.1030(5) 0.1135(2) 1.2118(3) 0.118(2) Uani 1 1 d . . .
F13 F 0.2272(7) 0.22311(17) 0.1187(4) 0.129(2) Uani 1 1 d . . .
C25 C 0.6525(5) 0.13896(18) 0.9517(4) 0.0544(14) Uani 1 1 d . A .
H25 H 0.6996 0.1185 0.9888 0.065 Uiso 1 1 calc R . .
F12 F 0.2603(6) 0.27715(17) 0.1898(4) 0.136(2) Uani 1 1 d . . .
C57 C -0.3797(6) 0.0675(2) 0.2091(5) 0.0634(17) Uani 1 1 d . . .
F41 F 0.2356(10) 0.07201(16) 1.2093(4) 0.195(4) Uani 1 1 d . . .
C47 C 0.2027(8) 0.1083(2) 1.1878(5) 0.074(2) Uani 1 1 d . . .
Cl3 Cl 0.56088(19) 0.12261(7) 0.5059(2) 0.1024(7) Uani 1 1 d D . .
C2S C 0.6495(9) 0.1281(4) 0.6285(9) 0.165(6) Uani 1 1 d D . .
H2SA H 0.6805 0.1548 0.6371 0.198 Uiso 1 1 calc R . .
H2SB H 0.5961 0.1253 0.6699 0.198 Uiso 1 1 calc R . .
Cl4 Cl 0.7711(3) 0.09779(8) 0.67580(17) 0.1079(7) Uani 1 1 d D . .
C27 C 0.7801(6) 0.18610(19) 1.0785(5) 0.054(2) Uiso 0.813(9) 1 d PD A 1
F21 F 0.7799(6) 0.22176(16) 1.1143(4) 0.093(2) Uani 0.813(9) 1 d PD A 1
F22 F 0.7951(10) 0.1616(2) 1.1520(5) 0.160(5) Uani 0.813(9) 1 d PD A 1
F23 F 0.8884(5) 0.1851(3) 1.0609(5) 0.142(4) Uani 0.813(9) 1 d PD A 1
C27B C 0.7725(19) 0.1851(8) 1.0819(12) 0.30(9) Uiso 0.187(9) 1 d PD A 2
F21B F 0.722(2) 0.1848(8) 1.1521(17) 0.093(2) Uani 0.187(9) 1 d PD A 2
F22B F 0.856(3) 0.1581(9) 1.103(2) 0.160(5) Uani 0.187(9) 1 d PD A 2
F23B F 0.829(3) 0.2183(9) 1.088(3) 0.142(4) Uani 0.187(9) 1 d PD A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 '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 O1 91.83(8) .
Mo2 Mo1 N3 92.12(10) .
O1 Mo1 N3 175.55(12) .
Mo2 Mo1 N5 92.29(9) .
O1 Mo1 N5 86.52(13) .
N3 Mo1 N5 91.28(14) .
Mo2 Mo1 N1 93.43(10) .
O1 Mo1 N1 91.45(13) .
N3 Mo1 N1 90.36(14) .
N5 Mo1 N1 173.99(13) .
Mo1 Mo2 N4 93.21(10) .
Mo1 Mo2 O2 91.95(8) .
N4 Mo2 O2 174.23(13) .
Mo1 Mo2 N2 92.13(10) .
N4 Mo2 N2 91.62(14) .
O2 Mo2 N2 90.77(13) .
Mo1 Mo2 N6 92.85(10) .
N4 Mo2 N6 88.32(14) .
O2 Mo2 N6 88.84(13) .
N2 Mo2 N6 175.01(14) .
C4 O2 Mo2 116.7(3) .
C4 O1 Mo1 116.9(3) .
C2 N3 C31 118.6(4) .
C2 N3 Mo1 117.5(3) .
C31 N3 Mo1 123.4(3) .
C1 N2 C21 119.6(4) .
C1 N2 Mo2 117.7(3) .
C21 N2 Mo2 122.6(3) .
C3 N6 C61 120.1(4) .
C3 N6 Mo2 117.6(3) .
C61 N6 Mo2 122.1(3) .
C1 N1 C11 120.0(4) .
C1 N1 Mo1 116.7(3) .
C11 N1 Mo1 123.1(3) .
C2 N4 C41 119.8(4) .
C2 N4 Mo2 117.3(3) .
C41 N4 Mo2 121.5(3) .
C3 N5 C51 122.0(4) .
C3 N5 Mo1 118.3(3) .
C51 N5 Mo1 119.1(3) .
C52 C51 C56 119.1(4) .
C52 C51 N5 122.6(4) .
C56 C51 N5 117.9(4) .
N1 C1 N2 120.1(4) .
C26 C21 C22 118.5(4) .
C26 C21 N2 118.3(4) .
C22 C21 N2 123.3(4) .
N6 C3 N5 118.9(4) .
C46 C41 C42 118.9(5) .
C46 C41 N4 122.4(4) .
C42 C41 N4 118.5(4) .
N3 C2 N4 119.8(4) .
C62 C61 C66 118.2(4) .
C62 C61 N6 123.4(4) .
C66 C61 N6 118.3(4) .
C62 C63 C64 120.4(5) .
C65 C66 C61 121.4(5) .
C65 C64 C63 119.4(5) .
C65 C64 C67 120.8(5) .
C63 C64 C67 119.8(5) .
C63 C62 C61 120.5(5) .
C66 C65 C64 120.0(5) .
C32 C31 C36 119.1(4) .
C32 C31 N3 120.0(4) .
C36 C31 N3 120.8(4) .
C15 C16 C11 120.3(5) .
C15 C14 C13 119.9(5) .
C15 C14 C17 120.8(5) .
C13 C14 C17 119.3(5) .
C55 C54 C53 119.9(5) .
C55 C54 C57 121.1(5) .
C53 C54 C57 118.8(5) .
C54 C53 C52 120.4(5) .
C7 C6 C5 120.2(4) 3_656
C6 C7 C5 121.1(4) 3_656
C6 C5 C7 118.6(4) .
C6 C5 C4 121.1(4) .
C7 C5 C4 120.2(4) .
C14 C13 C12 119.7(5) .
F62 C67 F61 106.5(5) .
F62 C67 F63 105.6(5) .
F61 C67 F63 106.4(5) .
F62 C67 C64 113.2(5) .
F61 C67 C64 112.3(5) .
F63 C67 C64 112.3(5) .
C23 C22 C21 120.0(5) .
C41 C42 C43 119.6(5) .
C25 C26 C21 121.8(5) .
C33 C34 C35 119.2(5) .
C33 C34 C37 121.9(5) .
C35 C34 C37 118.9(5) .
C12 C11 C16 118.1(4) .
C12 C11 N1 118.8(4) .
C16 C11 N1 123.0(4) .
C51 C52 C53 120.1(5) .
C24 C23 C22 121.1(5) .
C36 C35 C34 120.6(5) .
C34 C33 C32 120.6(5) .
C11 C12 C13 121.1(5) .
C44 C43 C42 120.8(5) .
C54 C55 C56 120.3(5) .
C31 C32 C33 120.4(5) .
C43 C44 C45 119.5(5) .
C43 C44 C47 120.5(6) .
C45 C44 C47 119.9(6) .
O1 C4 O2 122.3(4) .
O1 C4 C5 119.1(4) .
O2 C4 C5 118.7(4) .
C41 C46 C45 121.2(5) .
C55 C56 C51 120.0(5) .
F33 C37 F32 106.6(5) .
F33 C37 F31 105.6(5) .
F32 C37 F31 105.7(5) .
F33 C37 C34 113.3(5) .
F32 C37 C34 112.9(4) .
F31 C37 C34 112.1(5) .
C23 C24 C25 119.0(5) .
C23 C24 C27B 122.0(12) .
C25 C24 C27B 118.9(12) .
C23 C24 C27 121.2(5) .
C25 C24 C27 119.8(5) .
C27B C24 C27 4.5(11) .
C35 C36 C31 120.0(5) .
C44 C45 C46 120.0(6) .
F11 C17 F13 107.5(7) .
F11 C17 F12 104.3(6) .
F13 C17 F12 103.3(6) .
F11 C17 C14 115.9(5) .
F13 C17 C14 113.2(5) .
F12 C17 C14 111.5(6) .
C14 C15 C16 120.9(5) .
C26 C25 C24 119.6(5) .
F52 C57 F53 106.5(5) .
F52 C57 F51 107.8(6) .
F53 C57 F51 105.5(6) .
F52 C57 C54 112.9(5) .
F53 C57 C54 113.0(6) .
F51 C57 C54 110.8(5) .
F41 C47 F42 106.5(8) .
F41 C47 F43 105.8(7) .
F42 C47 F43 104.9(6) .
F41 C47 C44 112.4(6) .
F42 C47 C44 113.8(7) .
F43 C47 C44 112.8(7) .
Cl4 C2S Cl3 118.5(6) .
F22 C27 F21 108.2(6) .
F22 C27 F23 103.6(7) .
F21 C27 F23 102.0(6) .
F22 C27 C24 116.2(6) .
F21 C27 C24 114.6(6) .
F23 C27 C24 110.7(6) .
F23B C27B F21B 107.2(14) .
F23B C27B F22B 107.2(13) .
F21B C27B F22B 107.6(14) .
F23B C27B C24 115(2) .
F21B C27B C24 108.5(17) .
F22B C27B C24 111(2) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 Mo2 2.0860(5) .
Mo1 O1 2.132(3) .
Mo1 N3 2.145(4) .
Mo1 N5 2.147(4) .
Mo1 N1 2.157(4) .
Mo2 N4 2.127(4) .
Mo2 O2 2.132(3) .
Mo2 N2 2.152(4) .
Mo2 N6 2.158(4) .
O2 C4 1.272(5) .
O1 C4 1.271(5) .
N3 C2 1.319(6) .
N3 C31 1.419(6) .
N2 C1 1.334(6) .
N2 C21 1.408(6) .
N6 C3 1.317(6) .
N6 C61 1.414(6) .
N1 C1 1.316(6) .
N1 C11 1.405(6) .
N4 C2 1.321(6) .
N4 C41 1.427(6) .
N5 C3 1.331(6) .
N5 C51 1.408(6) .
C51 C52 1.386(7) .
C51 C56 1.399(7) .
C21 C26 1.382(7) .
C21 C22 1.395(7) .
C41 C46 1.367(7) .
C41 C42 1.390(7) .
C61 C62 1.385(7) .
C61 C66 1.387(7) .
C63 C62 1.380(7) .
C63 C64 1.383(7) .
C66 C65 1.371(7) .
C64 C65 1.376(8) .
C64 C67 1.495(7) .
C31 C32 1.382(7) .
C31 C36 1.390(7) .
F63 C67 1.330(7) .
F62 C67 1.317(7) .
F61 C67 1.326(7) .
C16 C15 1.382(7) .
C16 C11 1.395(7) .
C14 C15 1.373(8) .
C14 C13 1.374(8) .
C14 C17 1.484(8) .
C54 C55 1.375(8) .
C54 C53 1.380(8) .
C54 C57 1.499(8) .
C53 C52 1.387(7) .
C6 C7 1.379(7) 3_656
C6 C5 1.396(7) .
C7 C6 1.379(7) 3_656
C7 C5 1.400(6) .
C5 C4 1.480(6) .
C13 C12 1.392(7) .
C22 C23 1.384(7) .
C42 C43 1.395(7) .
C26 C25 1.372(8) .
C34 C33 1.369(8) .
C34 C35 1.388(8) .
C34 C37 1.491(7) .
C11 C12 1.391(7) .
C23 C24 1.376(8) .
C35 C36 1.383(7) .
C33 C32 1.390(7) .
C43 C44 1.364(9) .
C55 C56 1.386(7) .
C44 C45 1.377(9) .
C44 C47 1.493(8) .
F33 C37 1.316(7) .
F32 C37 1.325(7) .
F31 C37 1.349(7) .
F11 C17 1.247(7) .
C46 C45 1.380(8) .
C24 C25 1.400(8) .
C24 C27B 1.455(10) .
C24 C27 1.471(7) .
C17 F13 1.289(8) .
C17 F12 1.347(8) .
F53 C57 1.325(8) .
F52 C57 1.317(8) .
F43 C47 1.327(9) .
F51 C57 1.331(8) .
F42 C47 1.299(9) .
F41 C47 1.299(9) .
Cl3 C2S 1.693(10) .
C2S Cl4 1.685(10) .
C27 F22 1.290(8) .
C27 F21 1.315(8) .
C27 F23 1.336(8) .
C27B F23B 1.291(15) .
C27B F21B 1.291(15) .
C27B F22B 1.292(15) .
