#------------------------------------------------------------------------------
#$Date: 2016-03-23 23:39:14 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179510 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/07/4340708.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_4340708
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(C15H9O2N2F6)3]2(O2CC6H4CO2) 2(CH2Cl2)'
_chemical_formula_sum            'C100 H62 Cl4 F36 Mo4 N12 O16'
_chemical_formula_weight         2897.18
_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-97
_cell_angle_alpha                91.343(3)
_cell_angle_beta                 107.039(3)
_cell_angle_gamma                108.251(3)
_cell_formula_units_Z            1
_cell_length_a                   11.3663(4)
_cell_length_b                   15.0539(5)
_cell_length_c                   17.5080(7)
_cell_measurement_reflns_used    9684
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      65.8531
_cell_measurement_theta_min      2.6589
_cell_volume                     2698.17(19)
_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      100(2)
_diffrn_detector_area_resol_mean 8.2417
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Xcalibur, Onyx, Nova'
_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  0.0424
_diffrn_reflns_av_sigmaI/netI    0.0484
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            17184
_diffrn_reflns_theta_full        65.95
_diffrn_reflns_theta_max         65.95
_diffrn_reflns_theta_min         2.66
_diffrn_standards_number         17185
_exptl_absorpt_coefficient_mu    5.828
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.34476
_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    1.783
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flaky
_exptl_crystal_F_000             1398
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.713
_refine_diff_density_min         -1.235
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     878
_refine_ls_number_reflns         9093
_refine_ls_number_restraints     227
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0759
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0656P)²+19.3537P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1785
_refine_ls_wR_factor_ref         0.1892
_reflns_number_gt                7394
_reflns_number_total             9093
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501313q_si_002.cif
_cod_data_source_block           5
_cod_depositor_comments
'Adding full bibliography for 4340705--4340709.cif.'
_cod_original_cell_volume        2698.17(17)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4340708
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
Mo2 Mo 0.53831(6) -0.49167(4) 0.26089(3) 0.03684(18) Uani 1 1 d . . .
Mo1 Mo 0.64755(6) -0.34837(4) 0.28582(3) 0.03908(19) Uani 1 1 d . . .
O1 O 0.8105(5) -0.3746(3) 0.3676(3) 0.0395(11) Uani 1 1 d . . .
O2 O 0.6920(5) -0.5282(3) 0.3410(3) 0.0354(11) Uani 1 1 d . . .
N6 N 0.4651(6) -0.4840(4) 0.3607(3) 0.0370(13) Uani 1 1 d . . .
N4 N 0.3705(7) -0.4685(5) 0.1801(4) 0.0449(16) Uani 1 1 d . . .
N1 N 0.7298(7) -0.3545(5) 0.1913(4) 0.0426(15) Uani 1 1 d . . .
N5 N 0.5843(6) -0.3272(5) 0.3856(3) 0.0398(14) Uani 1 1 d . . .
N2 N 0.6074(6) -0.5112(5) 0.1626(3) 0.0394(14) Uani 1 1 d . . .
N3 N 0.4880(8) -0.3104(5) 0.2137(4) 0.0490(18) Uani 1 1 d . . .
C3 C 0.5003(8) -0.4015(6) 0.4031(4) 0.0412(17) Uani 1 1 d . . .
H3 H 0.4671 -0.3950 0.4448 0.049 Uiso 1 1 calc R . .
C1 C 0.6924(8) -0.4368(6) 0.1467(4) 0.0440(19) Uani 1 1 d . . .
H1 H 0.7254 -0.4423 0.1047 0.053 Uiso 1 1 calc R . .
C51 C 0.6168(8) -0.2364(6) 0.4251(4) 0.0427(18) Uani 1 1 d . C .
C2 C 0.3770(9) -0.3799(7) 0.1752(5) 0.050(2) Uani 1 1 d . . .
H2 H 0.3043 -0.3659 0.1450 0.060 Uiso 1 1 calc R . .
C4 C 0.7952(7) -0.4598(5) 0.3796(4) 0.0364(16) Uani 1 1 d . . .
C21 C 0.5649(8) -0.5982(6) 0.1139(4) 0.0410(17) Uani 1 1 d . . .
C61 C 0.3705(8) -0.5626(6) 0.3753(4) 0.0437(18) Uani 1 1 d . . .
C11 C 0.8252(10) -0.2738(6) 0.1775(6) 0.054(2) Uani 1 1 d . . .
C41 C 0.2548(8) -0.5406(7) 0.1328(4) 0.051(2) Uani 1 1 d . . .
C7 C 0.8816(7) -0.5702(5) 0.4643(5) 0.0392(16) Uani 1 1 d . . .
H7A H 0.8022 -0.6179 0.4400 0.047 Uiso 1 1 calc R . .
C5 C 0.9008(7) -0.4810(5) 0.4411(4) 0.0351(15) Uani 1 1 d . . .
C6 C 1.0213(7) -0.4103(5) 0.4768(4) 0.0391(16) Uani 1 1 d . . .
H6A H 1.0361 -0.3502 0.4611 0.047 Uiso 1 1 calc R . .
C31 C 0.4837(10) -0.2170(6) 0.2190(5) 0.052(2) Uani 1 1 d . B .
C32 C 0.3756(11) -0.1991(7) 0.2274(5) 0.065(3) Uani 1 1 d . . .
H32 H 0.3034 -0.2492 0.2285 0.078 Uiso 1 1 calc R . .
C43 C 0.0985(9) -0.6978(8) 0.1181(5) 0.064(3) Uani 1 1 d . . .
H43 H 0.0715 -0.7543 0.1387 0.077 Uiso 1 1 calc R . .
C26 C 0.5423(8) -0.6078(7) 0.0310(5) 0.049(2) Uani 1 1 d . . .
H26A H 0.5595 -0.5540 0.0053 0.059 Uiso 1 1 calc R . .
C33 C 0.3729(12) -0.1082(8) 0.2343(6) 0.072(3) Uani 1 1 d . B .
H33 H 0.2994 -0.0964 0.2387 0.087 Uiso 1 1 calc R . .
C34 C 0.4824(14) -0.0355(7) 0.2342(6) 0.073(3) Uani 1 1 d D . .
C22 C 0.5369(10) -0.6788(6) 0.1500(5) 0.058(2) Uani 1 1 d . . .
H22A H 0.5528 -0.6741 0.2054 0.069 Uiso 1 1 calc R . .
C42 C 0.2133(9) -0.6248(7) 0.1612(5) 0.056(2) Uani 1 1 d . . .
H42 H 0.2630 -0.6339 0.2111 0.068 Uiso 1 1 calc R . .
C25 C 0.4952(8) -0.6946(7) -0.0133(5) 0.050(2) Uani 1 1 d . A .
H25 H 0.4815 -0.7002 -0.0684 0.060 Uiso 1 1 calc R . .
C56 C 0.5266(9) -0.2020(6) 0.4425(5) 0.0472(19) Uani 1 1 d . . .
H56 H 0.4405 -0.2414 0.4306 0.057 Uiso 1 1 calc R . .
C64 C 0.1748(9) -0.7222(7) 0.3845(5) 0.062(2) Uani 1 1 d D . .
C62 C 0.3817(8) -0.6509(6) 0.3679(4) 0.0447(18) Uani 1 1 d . . .
H62A H 0.4567 -0.6564 0.3602 0.054 Uiso 1 1 calc R . .
C54 C 0.6899(10) -0.0536(6) 0.4936(7) 0.066(3) Uani 1 1 d D . .
C24 C 0.4686(10) -0.7730(6) 0.0247(5) 0.060(2) Uani 1 1 d D . .
C45 C 0.0688(9) -0.6015(9) 0.0133(5) 0.069(3) Uani 1 1 d . . .
H45 H 0.0189 -0.5941 -0.0371 0.082 Uiso 1 1 calc R . .
C52 C 0.7440(10) -0.1765(7) 0.4419(6) 0.062(2) Uani 1 1 d . . .
H52A H 0.8050 -0.1985 0.4295 0.074 Uiso 1 1 calc R C .
C55 C 0.5629(9) -0.1101(6) 0.4772(6) 0.057(2) Uani 1 1 d . C .
H55 H 0.5023 -0.0872 0.4890 0.068 Uiso 1 1 calc R . .
C63 C 0.2835(9) -0.7313(7) 0.3716(5) 0.059(2) Uani 1 1 d . . .
H63 H 0.2915 -0.7905 0.3655 0.071 Uiso 1 1 calc R . .
C36 C 0.5903(11) -0.1426(7) 0.2182(5) 0.063(3) Uani 1 1 d . . .
H36 H 0.6632 -0.1543 0.2127 0.076 Uiso 1 1 calc R B .
C14 C 1.0136(12) -0.1096(7) 0.1634(8) 0.077(3) Uani 1 1 d D . .
C35 C 0.5916(13) -0.0493(7) 0.2255(6) 0.075(3) Uani 1 1 d . B .
H35 H 0.6635 0.0011 0.2245 0.090 Uiso 1 1 calc R . .
C46 C 0.1827(9) -0.5297(8) 0.0549(5) 0.057(2) Uani 1 1 d . . .
H46 H 0.2115 -0.4752 0.0321 0.069 Uiso 1 1 calc R . .
C44 C 0.0285(9) -0.6832(8) 0.0454(6) 0.064(3) Uani 1 1 d D . .
C65 C 0.1625(10) -0.6358(9) 0.3962(6) 0.073(3) Uani 1 1 d . . .
H65A H 0.0897 -0.6312 0.4077 0.087 Uiso 1 1 calc R . .
C12 C 0.8324(10) -0.2548(7) 0.1012(6) 0.061(3) Uani 1 1 d . . .
H12 H 0.7763 -0.2963 0.0555 0.073 Uiso 1 1 calc R . .
C16 C 0.9144(11) -0.2104(7) 0.2450(7) 0.070(3) Uani 1 1 d . . .
H16 H 0.9120 -0.2235 0.2963 0.084 Uiso 1 1 calc R . .
C53 C 0.7819(11) -0.0853(7) 0.4764(8) 0.076(3) Uani 1 1 d . C .
H53 H 0.8678 -0.0456 0.4880 0.091 Uiso 1 1 calc R . .
C66 C 0.2598(9) -0.5549(7) 0.3909(5) 0.058(2) Uani 1 1 d . . .
H66A H 0.2513 -0.4960 0.3976 0.069 Uiso 1 1 calc R . .
C13 C 0.9272(12) -0.1706(8) 0.0949(8) 0.076(4) Uani 1 1 d . . .
H13 H 0.9318 -0.1558 0.0443 0.091 Uiso 1 1 calc R . .
C15 C 1.0052(14) -0.1291(8) 0.2364(8) 0.086(4) Uani 1 1 d . . .
H15 H 1.0615 -0.0871 0.2818 0.103 Uiso 1 1 calc R . .
C23 C 0.4854(11) -0.7664(7) 0.1054(6) 0.068(3) Uani 1 1 d . A .
H23 H 0.4625 -0.8206 0.1299 0.082 Uiso 1 1 calc R . .
O11 O 1.1196(8) -0.0258(6) 0.1605(6) 0.059(2) Uiso 0.769(11) 1 d PD . 1
C17 C 1.1011(14) 0.0556(12) 0.1616(9) 0.123(7) Uiso 0.769(11) 1 d PD . 1
F11 F 1.2023(9) 0.1229(5) 0.1598(6) 0.080(3) Uani 0.769(11) 1 d PD . 1
F12 F 1.0713(17) 0.0755(6) 0.2255(11) 0.202(9) Uani 0.769(11) 1 d PD . 1
F13 F 1.0018(13) 0.0531(18) 0.0981(14) 0.250(10) Uani 0.769(11) 1 d PD . 1
O1A O 1.090(3) -0.0482(19) 0.1229(19) 0.059(2) Uiso 0.231(11) 1 d PD . 2
C17A C 1.077(3) 0.033(2) 0.123(2) 0.123(7) Uiso 0.231(11) 1 d PD . 2
F11A F 1.159(2) 0.0881(14) 0.0928(14) 0.054(6) Uani 0.231(11) 1 d PD . 2
F12A F 1.127(5) 0.054(2) 0.202(2) 0.202(9) Uani 0.231(11) 1 d PD . 2
F13A F 0.967(3) 0.050(7) 0.099(4) 0.250(10) Uani 0.231(11) 1 d PD . 2
O12 O 0.4188(11) -0.8568(6) -0.0298(5) 0.075(3) Uani 0.805(8) 1 d PD A 1
C27 C 0.3572(10) -0.9356(7) -0.0074(5) 0.053(3) Uani 0.805(8) 1 d PD A 1
F21 F 0.2632(8) -0.9368(5) 0.0236(5) 0.086(2) Uani 0.805(8) 1 d PD A 1
F22 F 0.4415(8) -0.9615(6) 0.0522(5) 0.083(2) Uiso 0.805(8) 1 d PD A 1
F23 F 0.3097(9) -1.0027(5) -0.0683(4) 0.079(3) Uani 0.805(8) 1 d PD A 1
O2A O 0.387(3) -0.8628(12) -0.0209(19) 0.075(3) Uani 0.195(8) 1 d PD A 2
C27A C 0.402(3) -0.9424(16) -0.0023(16) 0.053(3) Uani 0.195(8) 1 d PD A 2
F21A F 0.528(2) -0.933(2) 0.0401(17) 0.086(2) Uani 0.195(8) 1 d PD . 2
F22A F 0.346(3) -0.984(2) 0.0520(17) 0.083(2) Uiso 0.195(8) 1 d PD A 2
F23A F 0.370(3) -1.014(2) -0.0605(14) 0.079(3) Uani 0.195(8) 1 d PD . 2
O3 O 0.4630(19) 0.0540(10) 0.2315(14) 0.013(5) Uiso 0.214(13) 1 d PD B 1
C37 C 0.511(2) 0.1097(16) 0.2989(13) 0.074(3) Uiso 0.214(13) 1 d PD B 1
F31 F 0.481(3) 0.0713(16) 0.3611(14) 0.050(7) Uiso 0.214(13) 1 d PD B 1
F32 F 0.4560(19) 0.1761(12) 0.2871(10) 0.027(5) Uiso 0.214(13) 1 d PD B 1
F33 F 0.6390(18) 0.1526(19) 0.3238(17) 0.092(3) Uiso 0.214(13) 1 d PD B 1
O3A O 0.494(2) 0.0631(9) 0.2378(9) 0.141(8) Uani 0.786(13) 1 d PD B 2
C37A C 0.4845(12) 0.0991(8) 0.3029(7) 0.074(3) Uiso 0.786(13) 1 d PD B 2
F31A F 0.5844(15) 0.0938(9) 0.3651(6) 0.160(8) Uani 0.786(13) 1 d PD B 2
F32A F 0.3821(15) 0.0611(6) 0.3268(8) 0.142(6) Uani 0.786(13) 1 d PD B 2
F33A F 0.5104(11) 0.1919(6) 0.3024(6) 0.092(3) Uiso 0.786(13) 1 d PD B 2
O4 O -0.0873(6) -0.7574(6) -0.0009(4) 0.084(2) Uani 1 1 d D . .
C47 C -0.1923(9) -0.7645(6) 0.0170(5) 0.064(3) Uani 1 1 d D . .
F41 F -0.2926(6) -0.8297(5) -0.0341(4) 0.096(2) Uani 1 1 d D . .
F42 F -0.2225(7) -0.6865(5) 0.0098(6) 0.128(3) Uani 1 1 d D . .
F43 F -0.1902(7) -0.7826(5) 0.0902(4) 0.094(2) Uani 1 1 d D . .
O6 O 0.087(5) -0.816(3) 0.383(2) 0.052(12) Uani 0.274(15) 1 d PD . 1
C67 C -0.010(3) -0.8668(16) 0.3222(17) 0.074(11) Uiso 0.274(15) 1 d PD . 1
F61 F -0.086(4) -0.815(2) 0.294(3) 0.107(15) Uiso 0.274(15) 1 d PD . 1
F62 F -0.087(3) -0.9499(15) 0.3339(17) 0.080(8) Uani 0.274(15) 1 d PD . 1
F63 F 0.038(3) -0.885(2) 0.264(2) 0.145(15) Uiso 0.274(15) 1 d PD . 1
O6A O 0.070(2) -0.8021(14) 0.3890(13) 0.089(10) Uani 0.726(15) 1 d PD . 2
C67A C -0.0447(18) -0.8129(9) 0.3399(11) 0.118(10) Uani 0.726(15) 1 d PD . 2
F61A F -0.1113(13) -0.9046(8) 0.3391(10) 0.128(5) Uani 0.726(15) 1 d PD . 2
F62A F -0.1067(12) -0.7622(8) 0.3631(12) 0.200(10) Uani 0.726(15) 1 d PD . 2
F63A F -0.0498(13) -0.8007(9) 0.2630(7) 0.126(5) Uani 0.726(15) 1 d PD . 2
O5 O 0.7094(10) 0.0386(6) 0.5247(7) 0.057(3) Uiso 0.647(14) 1 d PD C 1
C57 C 0.8142(16) 0.1043(10) 0.5287(9) 0.075(5) Uiso 0.647(14) 1 d PD C 1
F51 F 0.8057(19) 0.1831(9) 0.5619(11) 0.092(5) Uani 0.647(14) 1 d PD C 1
F52 F 0.9278(17) 0.0934(13) 0.5745(12) 0.108(7) Uani 0.647(14) 1 d PD C 1
F53 F 0.8204(16) 0.1149(10) 0.4517(8) 0.132(4) Uiso 0.647(14) 1 d PD C 1
O5A O 0.740(3) 0.0279(13) 0.5590(12) 0.091(8) Uiso 0.353(14) 1 d PD C 2
C57A C 0.793(2) 0.1101(18) 0.5414(16) 0.13(2) Uiso 0.353(14) 1 d PD C 2
F51A F 0.792(4) 0.181(3) 0.591(2) 0.136(17) Uani 0.353(14) 1 d PD C 2
F52A F 0.921(2) 0.125(2) 0.547(2) 0.097(11) Uani 0.353(14) 1 d PD C 2
F53A F 0.731(3) 0.1190(18) 0.4622(14) 0.132(4) Uiso 0.353(14) 1 d PD C 2
Cl1 Cl -0.1172(8) -0.5838(7) 0.2453(5) 0.088(2) Uani 0.40 1 d PD D 1
C1S C 0.015(3) -0.5275(13) 0.213(2) 0.100(8) Uiso 0.40 1 d PD D 1
H1SA H 0.0886 -0.5461 0.2411 0.120 Uiso 0.40 1 calc PR D 1
H1SB H -0.0077 -0.5473 0.1557 0.120 Uiso 0.40 1 calc PR D 1
Cl2 Cl 0.0576(11) -0.4069(8) 0.2290(7) 0.119(2) Uani 0.40 1 d PD D 1
Cl3 Cl 0.1132(15) -0.3803(7) 0.2901(7) 0.144(5) Uani 0.40 1 d PD E 2
C2S C -0.019(3) -0.484(2) 0.2610(15) 0.100(8) Uiso 0.40 1 d PD E 2
H2SA H -0.0001 -0.5293 0.2973 0.120 Uiso 0.40 1 calc PR E 2
H2SB H -0.0944 -0.4717 0.2671 0.120 Uiso 0.40 1 calc PR E 2
Cl4 Cl -0.0574(13) -0.5345(8) 0.1641(7) 0.119(2) Uani 0.40 1 d PD E 2
Cl5 Cl -0.0679(18) -0.5371(15) 0.2149(19) 0.120(9) Uani 0.20 1 d PD F 3
C3S C 0.024(8) -0.425(3) 0.266(2) 0.100(8) Uiso 0.20 1 d PD F 3
H3SA H -0.0313 -0.3988 0.2854 0.120 Uiso 0.20 1 calc PR F 3
H3SB H 0.0934 -0.4291 0.3119 0.120 Uiso 0.20 1 calc PR F 3
Cl6 Cl 0.090(2) -0.3516(14) 0.2045(13) 0.119(2) Uani 0.20 1 d PD F 3
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'
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'
Mo Mo -0.0483 2.7339 '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
Mo1 Mo2 O2 92.19(14) . .
Mo1 Mo2 N2 92.71(18) . .
O2 Mo2 N2 90.5(2) . .
Mo1 Mo2 N4 93.2(2) . .
O2 Mo2 N4 174.4(2) . .
N2 Mo2 N4 90.8(2) . .
Mo1 Mo2 N6 91.58(17) . .
O2 Mo2 N6 87.59(19) . .
N2 Mo2 N6 175.4(2) . .
N4 Mo2 N6 90.8(2) . .
Mo2 Mo1 N5 93.67(18) . .
Mo2 Mo1 N3 92.4(2) . .
N5 Mo1 N3 87.0(2) . .
Mo2 Mo1 O1 91.92(14) . .
N5 Mo1 O1 88.4(2) . .
N3 Mo1 O1 173.9(2) . .
Mo2 Mo1 N1 92.71(18) . .
N5 Mo1 N1 173.3(3) . .
N3 Mo1 N1 94.9(2) . .
O1 Mo1 N1 89.2(2) . .
C4 O1 Mo1 116.5(5) . .
C4 O2 Mo2 116.6(4) . .
C3 N6 C61 119.9(6) . .
C3 N6 Mo2 118.2(5) . .
C61 N6 Mo2 121.6(5) . .
C2 N4 C41 118.4(7) . .
C2 N4 Mo2 116.4(6) . .
C41 N4 Mo2 125.1(5) . .
C1 N1 C11 120.4(7) . .
C1 N1 Mo1 117.7(5) . .
C11 N1 Mo1 121.8(5) . .
C3 N5 C51 120.9(6) . .
C3 N5 Mo1 117.4(5) . .
C51 N5 Mo1 121.1(5) . .
C1 N2 C21 119.4(6) . .
C1 N2 Mo2 117.6(5) . .
C21 N2 Mo2 123.0(5) . .
C2 N3 C31 117.7(7) . .
C2 N3 Mo1 117.7(5) . .
C31 N3 Mo1 123.0(6) . .
N6 C3 N5 119.0(7) . .
N1 C1 N2 119.3(7) . .
C52 C51 C56 118.7(8) . .
C52 C51 N5 117.6(7) . .
C56 C51 N5 123.5(8) . .
N4 C2 N3 119.9(7) . .
O1 C4 O2 122.7(6) . .
O1 C4 C5 118.8(7) . .
O2 C4 C5 118.6(6) . .
C22 C21 C26 118.1(8) . .
C22 C21 N2 117.6(7) . .
C26 C21 N2 124.2(7) . .
C62 C61 C66 118.7(8) . .
C62 C61 N6 119.3(7) . .
C66 C61 N6 121.8(8) . .
C12 C11 C16 119.0(9) . .
C12 C11 N1 123.5(9) . .
C16 C11 N1 117.5(7) . .
C42 C41 C46 118.2(9) . .
C42 C41 N4 119.9(7) . .
C46 C41 N4 121.9(9) . .
C5 C7 C6 121.0(7) . 2_746
C7 C5 C6 119.1(6) . .
C7 C5 C4 120.8(7) . .
C6 C5 C4 120.1(6) . .
C7 C6 C5 119.9(7) 2_746 .
C36 C31 C32 119.0(8) . .
C36 C31 N3 119.5(8) . .
C32 C31 N3 121.5(9) . .
C33 C32 C31 121.3(11) . .
C44 C43 C42 117.7(10) . .
C25 C26 C21 121.2(8) . .
C34 C33 C32 117.9(10) . .
C35 C34 C33 123.3(9) . .
C35 C34 O3 123.1(14) . .
C33 C34 O3 112.9(12) . .
C35 C34 O3A 111.7(13) . .
C33 C34 O3A 124.9(13) . .
O3 C34 O3A 12.7(14) . .
C21 C22 C23 121.0(8) . .
C41 C42 C43 122.4(8) . .
C24 C25 C26 119.0(7) . .
C55 C56 C51 121.0(9) . .
C63 C64 C65 121.7(9) . .
C63 C64 O6A 121.7(17) . .
C65 C64 O6A 116.5(16) . .
C63 C64 O6 107(3) . .
C65 C64 O6 131(3) . .
O6A C64 O6 14(4) . .
C61 C62 C63 121.4(8) . .
C55 C54 C53 122.2(9) . .
C55 C54 O5 111.4(8) . .
C53 C54 O5 126.3(10) . .
C55 C54 O5A 117.0(12) . .
C53 C54 O5A 116.5(14) . .
O5 C54 O5A 25.7(9) . .
C25 C24 C23 121.5(8) . .
C25 C24 O12 111.7(8) . .
C23 C24 O12 126.7(9) . .
C25 C24 O2A 120.2(15) . .
C23 C24 O2A 115.8(17) . .
O12 C24 O2A 17(2) . .
C44 C45 C46 120.8(8) . .
C53 C52 C51 121.2(8) . .
C54 C55 C56 118.4(8) . .
C64 C63 C62 118.8(9) . .
C31 C36 C35 121.4(10) . .
C15 C14 C13 120.0(10) . .
C15 C14 O1A 143.7(19) . .
C13 C14 O1A 96.0(17) . .
C15 C14 O11 117.1(12) . .
C13 C14 O11 122.8(10) . .
O1A C14 O11 26.9(13) . .
C34 C35 C36 117.2(11) . .
C45 C46 C41 118.9(10) . .
C43 C44 C45 121.8(9) . .
C43 C44 O4 118.9(10) . .
C45 C44 O4 119.2(9) . .
C64 C65 C66 119.6(9) . .
C11 C12 C13 118.3(11) . .
C15 C16 C11 121.0(10) . .
C52 C53 C54 118.6(10) . .
C65 C66 C61 119.7(9) . .
C14 C13 C12 120.8(9) . .
C14 C15 C16 120.9(13) . .
C24 C23 C22 119.2(9) . .
C17 O11 C14 118.3(10) . .
F11 C17 O11 111.6(12) . .
F11 C17 F12 108.3(12) . .
O11 C17 F12 112.2(13) . .
F11 C17 F13 108.6(13) . .
O11 C17 F13 109.3(15) . .
F12 C17 F13 106.8(14) . .
F63 F12 C17 157(2) 1_665 .
C17A O1A C14 113(2) . .
O1A C17A F11A 109(2) . .
O1A C17A F13A 126(5) . .
F11A C17A F13A 110(2) . .
O1A C17A F12A 94(3) . .
F11A C17A F12A 106.7(19) . .
F13A C17A F12A 109(2) . .
C27 O12 C24 118.5(8) . .
O12 C27 F23 109.0(8) . .
O12 C27 F21 118.6(9) . .
F23 C27 F21 108.8(9) . .
O12 C27 F22 110.1(10) . .
F23 C27 F22 107.0(7) . .
F21 C27 F22 102.8(8) . .
C27A O2A C24 124(2) . .
O2A C27A F23A 120(3) . .
O2A C27A F22A 116.9(19) . .
F23A C27A F22A 103.2(15) . .
O2A C27A F21A 113.4(17) . .
F23A C27A F21A 102.5(14) . .
F22A C27A F21A 97.2(14) . .
C27A F21A F23A 144(2) . 2_635
C27A F23A F21A 110(2) . 2_635
C37 O3 C34 116.4(17) . .
O3 C37 F33 116.4(17) . .
O3 C37 F32 105.8(17) . .
F33 C37 F32 107.4(15) . .
O3 C37 F31 115(2) . .
F33 C37 F31 106.6(15) . .
F32 C37 F31 104.4(14) . .
C37A O3A C34 115.4(12) . .
O3A C37A F32A 121.1(14) . .
O3A C37A F33A 109.5(11) . .
F32A C37A F33A 111.2(10) . .
O3A C37A F31A 107.5(13) . .
F32A C37A F31A 102.9(11) . .
F33A C37A F31A 102.9(10) . .
C47 O4 C44 116.2(7) . .
O4 C47 F43 116.3(7) . .
O4 C47 F41 109.9(8) . .
F43 C47 F41 108.2(7) . .
O4 C47 F42 112.4(8) . .
F43 C47 F42 104.5(8) . .
F41 C47 F42 104.9(7) . .
C67 O6 C64 127(2) . .
O6 C67 F63 108(4) . .
O6 C67 F62 118(2) . .
F63 C67 F62 106.8(16) . .
O6 C67 F61 108(4) . .
F63 C67 F61 107.8(17) . .
F62 C67 F61 107.5(17) . .
F12 F63 C67 160(3) 1_445 .
C67A O6A C64 116.9(15) . .
O6A C67A F62A 115(2) . .
O6A C67A F61A 103.2(14) . .
F62A C67A F61A 108.0(12) . .
O6A C67A F63A 115.3(16) . .
F62A C67A F63A 108.4(14) . .
F61A C67A F63A 106.5(13) . .
C57 O5 C54 119.5(11) . .
O5 C57 F51 105.9(14) . .
O5 C57 F52 116.2(15) . .
F51 C57 F52 107.5(11) . .
O5 C57 F53 108.9(12) . .
F51 C57 F53 110.0(11) . .
F52 C57 F53 108.2(13) . .
C57A O5A C54 117.3(17) . .
O5A C57A F51A 113(3) . .
O5A C57A F52A 110(3) . .
F51A C57A F52A 107.3(15) . .
O5A C57A F53A 111.0(17) . .
F51A C57A F53A 108.5(16) . .
F52A C57A F53A 106.3(16) . .
Cl2 C1S Cl1 111.7(12) . .
Cl4 C2S Cl3 115.0(15) . .
Cl6 C3S Cl5 111.4(16) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo2 Mo1 2.0848(9) .
Mo2 O2 2.127(4) .
Mo2 N2 2.140(6) .
Mo2 N4 2.150(6) .
Mo2 N6 2.159(6) .
Mo1 N5 2.127(6) .
Mo1 N3 2.134(6) .
Mo1 O1 2.137(5) .
Mo1 N1 2.138(6) .
O1 C4 1.270(8) .
O2 C4 1.280(9) .
N6 C3 1.315(10) .
N6 C61 1.414(10) .
N4 C2 1.318(11) .
N4 C41 1.421(12) .
N1 C1 1.325(10) .
N1 C11 1.433(11) .
N5 C3 1.332(10) .
N5 C51 1.404(10) .
N2 C1 1.326(10) .
N2 C21 1.408(10) .
N3 C2 1.336(12) .
N3 C31 1.424(10) .
C51 C52 1.383(13) .
C51 C56 1.385(10) .
C4 C5 1.484(9) .
C21 C22 1.372(11) .
C21 C26 1.394(10) .
C61 C62 1.381(11) .
C61 C66 1.400(11) .
C11 C12 1.394(12) .
C11 C16 1.406(15) .
C41 C42 1.367(13) .
C41 C46 1.413(11) .
C7 C5 1.381(10) .
C7 C6 1.385(10) 2_746
C5 C6 1.397(11) .
C6 C7 1.385(10) 2_746
C31 C36 1.372(14) .
C31 C32 1.385(13) .
C32 C33 1.382(13) .
C43 C44 1.353(13) .
C43 C42 1.402(14) .
C26 C25 1.367(12) .
C33 C34 1.376(17) .
C34 C35 1.370(16) .
C34 O3 1.432(15) .
C34 O3A 1.447(12) .
C22 C23 1.376(13) .
C25 C24 1.362(12) .
C56 C55 1.382(12) .
C64 C63 1.365(14) .
C64 C65 1.368(15) .
C64 O6A 1.425(14) .
C64 O6 1.446(16) .
C62 C63 1.384(12) .
C54 C55 1.367(14) .
C54 C53 1.379(13) .
C54 O5 1.405(11) .
C54 O5A 1.501(16) .
C24 C23 1.365(12) .
C24 O12 1.416(11) .
C24 O2A 1.435(16) .
C45 C44 1.366(15) .
C45 C46 1.382(15) .
C52 C53 1.368(14) .
C36 C35 1.403(13) .
C14 C15 1.341(16) .
C14 C13 1.393(17) .
C14 O1A 1.416(15) .
C14 O11 1.461(11) .
C44 O4 1.431(10) .
C65 C66 1.392(14) .
C12 C13 1.414(15) .
C16 C15 1.377(14) .
O11 C17 1.307(15) .
C17 F11 1.282(14) .
C17 F12 1.315(14) .
C17 F13 1.321(14) .
F12 F63 1.11(3) 1_665
O1A C17A 1.281(17) .
C17A F11A 1.293(18) .
C17A F13A 1.294(18) .
C17A F12A 1.316(19) .
O12 C27 1.309(11) .
C27 F23 1.312(10) .
C27 F21 1.327(10) .
C27 F22 1.350(10) .
O2A C27A 1.299(16) .
C27A F23A 1.348(15) .
C27A F22A 1.354(15) .
C27A F21A 1.370(15) .
F21A F23A 1.56(5) 2_635
F23A F21A 1.56(5) 2_635
O3 C37 1.297(16) .
C37 F33 1.320(15) .
C37 F32 1.329(15) .
C37 F31 1.331(15) .
O3A C37A 1.297(13) .
C37A F32A 1.319(12) .
C37A F33A 1.335(11) .
C37A F31A 1.349(12) .
O4 C47 1.295(10) .
C47 F43 1.312(9) .
C47 F41 1.313(10) .
C47 F42 1.322(9) .
O6 C67 1.30(2) .
C67 F63 1.340(17) .
C67 F62 1.343(17) .
C67 F61 1.348(17) .
F63 F12 1.11(3) 1_445
O6A C67A 1.293(19) .
C67A F62A 1.318(14) .
C67A F61A 1.348(14) .
C67A F63A 1.350(15) .
O5 C57 1.270(16) .
C57 F51 1.351(13) .
C57 F52 1.368(14) .
C57 F53 1.381(13) .
O5A C57A 1.28(2) .
C57A F51A 1.365(15) .
C57A F52A 1.375(16) .
C57A F53A 1.390(16) .
Cl1 C1S 1.736(17) .
C1S Cl2 1.719(16) .
Cl3 C2S 1.731(19) .
C2S Cl4 1.715(17) .
Cl5 C3S 1.736(19) .
C3S Cl6 1.716(18) .
