#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:53:12 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179082 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/44/4304443.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_4304443
loop_
_publ_author_name
'F. Albert Cotton'
'Carlos A. Murillo'
'Mark D. Young'
'Rongmin Yu'
'Qinliang Zhao'
_publ_section_title
;
Very Large Difference in Electronic Communication of Dimetal Species with
Heterobiphenylene and Heteroanthracene Units
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              219
_journal_page_last               229
_journal_paper_doi               10.1021/ic701937c
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         C94H54F42Mo4N12O4Sb,3CH2Cl2
_chemical_formula_sum            'C97 H60 Cl6 F42 Mo4 N12 O4 Sb'
_chemical_formula_weight         2973.78
_chemical_name_common            '[Mo2(DmCF3F)3]2(squarate)SbF6,3CH2Cl2'
_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                103.889(4)
_cell_angle_beta                 104.596(4)
_cell_angle_gamma                103.716(4)
_cell_formula_units_Z            1
_cell_length_a                   10.635(3)
_cell_length_b                   14.747(4)
_cell_length_c                   19.804(5)
_cell_measurement_temperature    213(2)
_cell_volume                     2767.6(13)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SAINT
_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      213(2)
_diffrn_measured_fraction_theta_full 0.967
_diffrn_measured_fraction_theta_max 0.967
_diffrn_measurement_device_type  'Bruker SMART 1000'
_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  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0427
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15375
_diffrn_reflns_theta_full        25.21
_diffrn_reflns_theta_max         25.21
_diffrn_reflns_theta_min         2.02
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.953
_exptl_absorpt_correction_T_max  0.8942
_exptl_absorpt_correction_T_min  0.8323
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1457
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.251
_refine_diff_density_min         -1.538
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.079
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     831
_refine_ls_number_reflns         9635
_refine_ls_number_restraints     99
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0700
_refine_ls_R_factor_gt           0.0548
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0417P)²+19.2273P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1282
_refine_ls_wR_factor_ref         0.1380
_reflns_number_gt                7863
_reflns_number_total             9635
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701937c-file002_2.cif
_cod_data_source_block           xl3
_cod_original_cell_volume        2767.6(12)
_cod_database_code               4304443
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
F01 F -0.0218(5) 0.4874(4) 0.4016(2) 0.0600(13) Uani 1 1 d . . .
Sb1 Sb 0.0000 0.5000 0.5000 0.03971(18) Uani 1 2 d S . .
F02 F -0.1765(5) 0.5095(4) 0.4856(3) 0.0663(14) Uani 1 1 d . . .
F03 F -0.0654(6) 0.3638(3) 0.4753(3) 0.0693(14) Uani 1 1 d . . .
Mo1 Mo -0.43691(5) 0.45527(3) 0.68938(3) 0.01806(13) Uani 1 1 d . . .
Mo2 Mo -0.41903(5) 0.60666(3) 0.70932(3) 0.01790(13) Uani 1 1 d . . .
O1 O -0.4919(4) 0.3999(3) 0.5720(2) 0.0246(9) Uani 1 1 d . . .
O2 O -0.4673(4) 0.6252(3) 0.6030(2) 0.0227(8) Uani 1 1 d . . .
N1 N -0.2305(5) 0.4828(3) 0.6914(3) 0.0231(10) Uani 1 1 d . . .
N2 N -0.2152(5) 0.6437(3) 0.7062(3) 0.0218(10) Uani 1 1 d . . .
N3 N -0.3841(5) 0.4722(3) 0.8032(3) 0.0233(10) Uani 1 1 d . . .
N4 N -0.3549(5) 0.6368(3) 0.8237(3) 0.0223(10) Uani 1 1 d . . .
N5 N -0.6497(5) 0.4130(3) 0.6754(3) 0.0214(10) Uani 1 1 d . . .
N7 N -0.6286(5) 0.5764(3) 0.7027(3) 0.0218(10) Uani 1 1 d . . .
C1 C -0.1686(6) 0.4070(4) 0.6932(3) 0.0269(13) Uani 1 1 d . . .
C2 C -0.0479(7) 0.4234(5) 0.7492(4) 0.0328(14) Uani 1 1 d . . .
H2A H 0.0010 0.4869 0.7827 0.039 Uiso 1 1 calc R . .
C3 C -0.0010(7) 0.3439(5) 0.7547(4) 0.0400(16) Uani 1 1 d . A .
C4 C -0.0717(9) 0.2513(6) 0.7069(5) 0.051(2) Uani 1 1 d . . .
H4A H -0.0394 0.1984 0.7118 0.062 Uiso 1 1 calc R . .
C5 C -0.1904(9) 0.2356(6) 0.6513(5) 0.053(2) Uani 1 1 d . . .
H5A H -0.2391 0.1719 0.6182 0.064 Uiso 1 1 calc R . .
C6 C -0.2381(7) 0.3138(5) 0.6444(4) 0.0389(16) Uani 1 1 d . . .
H6A H -0.3184 0.3029 0.6060 0.047 Uiso 1 1 calc R . .
C7 C 0.1243(9) 0.3606(7) 0.8174(5) 0.060(2) Uani 1 1 d . . .
C8 C -0.1592(6) 0.5720(4) 0.6966(3) 0.0259(13) Uani 1 1 d . . .
H8A H -0.0702 0.5847 0.6936 0.031 Uiso 1 1 calc R . .
C9 C -0.1496(6) 0.7325(4) 0.6957(3) 0.0260(13) Uani 1 1 d . . .
C10 C -0.1350(7) 0.8213(5) 0.7454(4) 0.0339(15) Uani 1 1 d . . .
H10A H -0.1644 0.8221 0.7864 0.041 Uiso 1 1 calc R . .
C11 C -0.0773(8) 0.9086(5) 0.7348(4) 0.0432(17) Uani 1 1 d . B .
C12 C -0.0347(9) 0.9088(5) 0.6742(4) 0.051(2) Uani 1 1 d . . .
H12A H 0.0033 0.9686 0.6669 0.061 Uiso 1 1 calc R . .
C13 C -0.0487(9) 0.8202(6) 0.6247(4) 0.051(2) Uani 1 1 d . . .
H13A H -0.0184 0.8195 0.5839 0.061 Uiso 1 1 calc R . .
C14 C -0.1073(8) 0.7324(5) 0.6351(4) 0.0397(16) Uani 1 1 d . . .
H14A H -0.1185 0.6723 0.6008 0.048 Uiso 1 1 calc R . .
C15 C -0.0622(8) 1.0059(6) 0.7885(4) 0.074(3) Uani 1 1 d D . .
C16 C -0.3953(6) 0.3938(4) 0.8339(3) 0.0255(13) Uani 1 1 d . . .
C17 C -0.4597(6) 0.3907(4) 0.8871(3) 0.0298(14) Uani 1 1 d . . .
H17A H -0.4966 0.4407 0.9028 0.036 Uiso 1 1 calc R . .
C18 C -0.4691(7) 0.3150(5) 0.9165(4) 0.0367(15) Uani 1 1 d . C .
C19 C -0.4167(8) 0.2402(5) 0.8937(4) 0.0432(18) Uani 1 1 d . . .
H19A H -0.4236 0.1885 0.9140 0.052 Uiso 1 1 calc R . .
C20 C -0.3537(8) 0.2425(5) 0.8407(4) 0.0441(18) Uani 1 1 d . . .
H20A H -0.3181 0.1918 0.8247 0.053 Uiso 1 1 calc R . .
C21 C -0.3428(7) 0.3186(5) 0.8111(4) 0.0349(15) Uani 1 1 d . . .
H21A H -0.2994 0.3196 0.7753 0.042 Uiso 1 1 calc R . .
C22 C -0.5333(10) 0.3160(7) 0.9755(5) 0.058(2) Uani 1 1 d . . .
C23 C -0.3503(6) 0.5627(4) 0.8495(3) 0.0254(13) Uani 1 1 d . . .
H23A H -0.3232 0.5738 0.9005 0.030 Uiso 1 1 calc R . .
C24 C -0.2968(6) 0.7342(4) 0.8753(3) 0.0238(12) Uani 1 1 d . . .
C25 C -0.3584(6) 0.8045(4) 0.8654(3) 0.0291(13) Uani 1 1 d . . .
H25A H -0.4387 0.7880 0.8254 0.035 Uiso 1 1 calc R . .
C26 C -0.3017(7) 0.8997(4) 0.9147(4) 0.0342(15) Uani 1 1 d . D .
C27 C -0.1864(8) 0.9243(5) 0.9740(4) 0.0440(18) Uani 1 1 d . . .
H27A H -0.1502 0.9882 1.0080 0.053 Uiso 1 1 calc R . .
C28 C -0.1241(7) 0.8542(5) 0.9831(4) 0.0422(17) Uani 1 1 d . . .
H28A H -0.0442 0.8708 1.0234 0.051 Uiso 1 1 calc R . .
C29 C -0.1778(7) 0.7597(5) 0.9338(4) 0.0333(14) Uani 1 1 d . . .
H29A H -0.1334 0.7128 0.9400 0.040 Uiso 1 1 calc R . .
C30 C -0.3699(8) 0.9763(5) 0.9022(4) 0.065(3) Uani 1 1 d D . .
C31 C -0.7345(6) 0.3138(4) 0.6454(3) 0.0249(12) Uani 1 1 d . . .
C32 C -0.6811(7) 0.2422(5) 0.6638(4) 0.0348(15) Uani 1 1 d . . .
H32A H -0.5916 0.2610 0.6967 0.042 Uiso 1 1 calc R . .
C33 C -0.7586(7) 0.1435(5) 0.6339(4) 0.0392(16) Uani 1 1 d . . .
C34 C -0.8910(7) 0.1148(5) 0.5871(4) 0.0407(17) Uani 1 1 d . . .
H34A H -0.9444 0.0480 0.5681 0.049 Uiso 1 1 calc R . .
C35 C -0.9438(7) 0.1850(5) 0.5685(4) 0.0401(16) Uani 1 1 d . . .
H35A H -1.0340 0.1654 0.5362 0.048 Uiso 1 1 calc R . .
C36 C -0.8681(7) 0.2839(5) 0.5960(4) 0.0349(15) Uani 1 1 d . . .
H36A H -0.9060 0.3306 0.5817 0.042 Uiso 1 1 calc R . .
C37 C -0.6940(5) 0.0666(3) 0.6565(2) 0.060(2) Uani 1 1 d D . .
C38 C -0.7052(6) 0.4856(4) 0.6861(3) 0.0244(12) Uani 1 1 d . . .
H38A H -0.7985 0.4712 0.6818 0.029 Uiso 1 1 calc R . .
C39 C -0.6832(6) 0.6547(4) 0.7232(3) 0.0243(12) Uani 1 1 d . . .
C40 C -0.7327(6) 0.6661(5) 0.7817(3) 0.0313(14) Uani 1 1 d . . .
H40A H -0.7384 0.6192 0.8065 0.038 Uiso 1 1 calc R . .
C41 C -0.7741(7) 0.7484(5) 0.8037(4) 0.0392(17) Uani 1 1 d . E .
C42 C -0.7655(8) 0.8176(5) 0.7686(5) 0.049(2) Uani 1 1 d . . .
H42A H -0.7926 0.8730 0.7842 0.059 Uiso 1 1 calc R . .
C43 C -0.7164(8) 0.8054(6) 0.7096(5) 0.052(2) Uani 1 1 d . . .
H43A H -0.7104 0.8526 0.6850 0.062 Uiso 1 1 calc R . .
C44 C -0.6763(7) 0.7243(5) 0.6870(4) 0.0363(15) Uani 1 1 d . . .
H44A H -0.6439 0.7161 0.6466 0.044 Uiso 1 1 calc R . .
C45 C -0.8308(5) 0.7606(3) 0.8684(3) 0.056(2) Uani 1 1 d D . .
C46 C -0.4962(5) 0.4542(4) 0.5313(3) 0.0194(11) Uani 1 1 d . . .
C47 C -0.4852(6) 0.5578(4) 0.5457(3) 0.0209(11) Uani 1 1 d . . .
F1 F 0.1885(12) 0.2938(9) 0.7975(6) 0.057(3) Uani 0.524(4) 1 d PD A 1
F2 F 0.2116(12) 0.4483(7) 0.8383(9) 0.059(2) Uiso 0.524(4) 1 d PD A 1
F3 F 0.0904(19) 0.3440(13) 0.8756(10) 0.074(5) Uani 0.524(4) 1 d PD A 1
F1B F 0.221(3) 0.3360(16) 0.8002(14) 0.057(3) Uani 0.232(12) 1 d PD A 2
F2B F 0.186(2) 0.4601(13) 0.8673(14) 0.059(2) Uiso 0.232(12) 1 d PD A 2
F3B F 0.088(8) 0.313(2) 0.865(4) 0.074(5) Uani 0.232(12) 1 d PD A 2
F1C F 0.170(3) 0.2762(17) 0.8139(16) 0.057(3) Uani 0.244(13) 1 d PD A 3
F2C F 0.232(2) 0.4275(16) 0.8131(13) 0.059(2) Uiso 0.244(13) 1 d PD A 3
F3C F 0.109(5) 0.387(2) 0.880(2) 0.074(5) Uani 0.244(13) 1 d PD A 3
F4 F -0.106(2) 0.992(2) 0.8422(10) 0.075(3) Uani 0.295(4) 1 d PD B 1
F5 F 0.0747(11) 1.0499(14) 0.8197(10) 0.073(2) Uiso 0.295(4) 1 d PD B 1
F6 F -0.110(2) 1.0681(17) 0.7640(18) 0.114(5) Uani 0.295(4) 1 d PD B 1
F4B F 0.032(2) 1.0071(18) 0.8450(12) 0.075(3) Uani 0.149(8) 1 d PD B 2
F5B F -0.019(3) 1.079(2) 0.7666(19) 0.073(2) Uiso 0.149(8) 1 d PD B 2
F6B F -0.171(2) 1.007(3) 0.804(2) 0.114(5) Uani 0.149(8) 1 d PD B 2
F4C F -0.0621(12) 1.0036(11) 0.8530(5) 0.075(3) Uani 0.556(8) 1 d PD B 3
F5C F 0.0401(10) 1.0782(7) 0.7945(6) 0.073(2) Uiso 0.556(8) 1 d PD B 3
F6C F -0.1747(11) 1.0326(8) 0.7617(8) 0.114(5) Uani 0.556(8) 1 d PD B 3
F7 F -0.6335(9) 0.3515(6) 0.9689(9) 0.079(2) Uani 0.783(9) 1 d PD C 1
F8 F -0.4380(7) 0.3787(7) 1.0451(3) 0.080(3) Uani 0.783(9) 1 d PD C 1
F9 F -0.5671(11) 0.2320(5) 0.9869(6) 0.097(4) Uani 0.783(9) 1 d PD C 1
F7B F -0.609(4) 0.3818(15) 0.976(3) 0.079(2) Uani 0.217(9) 1 d PD C 2
F8B F -0.485(3) 0.307(3) 1.0264(14) 0.080(3) Uani 0.217(9) 1 d PD C 2
F9B F -0.665(3) 0.2263(15) 0.9355(15) 0.097(4) Uani 0.217(9) 1 d PD C 2
F10 F -0.332(5) 1.036(4) 0.869(3) 0.089(2) Uani 0.055(9) 1 d PD D 1
F11 F -0.361(11) 1.031(5) 0.965(3) 0.115(3) Uani 0.055(9) 1 d PD D 1
F12 F -0.498(2) 0.935(8) 0.869(4) 0.131(4) Uani 0.055(9) 1 d PD D 1
F10B F -0.4189(6) 0.9678(4) 0.8324(3) 0.089(2) Uani 0.945(9) 1 d PD D 2
F11B F -0.2854(7) 1.0662(3) 0.9344(4) 0.115(3) Uani 0.945(9) 1 d PD D 2
F12B F -0.4717(8) 0.9708(6) 0.9275(4) 0.131(4) Uani 0.945(9) 1 d PD D 2
F13B F -0.7581(5) -0.0195(3) 0.6097(3) 0.0879(19) Uani 1 1 d D . .
F14B F -0.5682(4) 0.0895(3) 0.6596(3) 0.095(2) Uani 1 1 d D . .
F15B F -0.6999(6) 0.0642(4) 0.7199(3) 0.098(2) Uani 1 1 d D . .
F16 F -0.715(2) 0.763(3) 0.910(3) 0.098(2) Uani 0.033(8) 1 d PD E 1
F17 F -0.851(13) 0.681(3) 0.885(4) 0.117(3) Uani 0.033(8) 1 d PD E 1
F18 F -0.834(9) 0.783(11) 0.9343(18) 0.096(2) Uani 0.033(8) 1 d PD E 1
F16B F -0.8517(6) 0.8437(3) 0.8871(3) 0.098(2) Uani 0.967(8) 1 d PD E 2
F17B F -0.7472(6) 0.7546(5) 0.9250(3) 0.117(3) Uani 0.967(8) 1 d PD E 2
F18B F -0.9448(5) 0.6930(4) 0.8518(3) 0.096(2) Uani 0.967(8) 1 d PD E 2
Cl1 Cl -0.4377(6) 0.1655(4) 0.4499(3) 0.1277(17) Uani 0.785(4) 1 d PD F 1
Cl2 Cl -0.6964(7) 0.0478(4) 0.4560(4) 0.149(2) Uani 0.785(4) 1 d PD F 1
C1S C -0.6104(10) 0.1558(9) 0.4397(11) 0.128(7) Uani 0.785(4) 1 d PD F 1
H1SA H -0.6573 0.1540 0.3898 0.154 Uiso 0.785(4) 1 calc PR F 1
H1SB H -0.6145 0.2140 0.4745 0.154 Uiso 0.785(4) 1 calc PR F 1
Cl1B Cl -0.576(2) 0.1014(15) 0.3529(9) 0.1277(17) Uani 0.215(4) 1 d PD F 2
Cl2B Cl -0.606(3) 0.1192(17) 0.4967(11) 0.149(2) Uani 0.215(4) 1 d PD F 2
C1SB C -0.604(2) 0.076(3) 0.4044(13) 0.128(7) Uani 0.215(4) 1 d PD F 2
H1S1 H -0.5516 0.0301 0.4093 0.154 Uiso 0.215(4) 1 calc PR F 2
H1S2 H -0.6991 0.0336 0.3793 0.154 Uiso 0.215(4) 1 calc PR F 2
Cl3 Cl -0.0329(6) 0.5440(4) 0.9434(3) 0.1467(18) Uani 1 1 d D . .
C2S C 0.0811(19) 0.537(2) 1.0206(11) 0.127(12) Uani 0.50 1 d PD . .
H2S1 H 0.1464 0.5283 0.9944 0.152 Uiso 0.50 1 calc PR . .
H2S2 H 0.0958 0.6055 1.0479 0.152 Uiso 0.50 1 calc PR . .
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'
F F 0.0171 0.0103 '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'
Sb Sb -0.5866 1.5461 '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
_geom_angle_publ_flag
F03 Sb1 F03 179.998(1) 2_566 . ?
F03 Sb1 F01 90.3(2) 2_566 . ?
F03 Sb1 F01 89.7(2) . . ?
F03 Sb1 F01 89.7(2) 2_566 2_566 ?
F03 Sb1 F01 90.3(2) . 2_566 ?
F01 Sb1 F01 179.996(2) . 2_566 ?
F03 Sb1 F02 88.2(2) 2_566 . ?
F03 Sb1 F02 91.8(2) . . ?
F01 Sb1 F02 89.9(2) . . ?
F01 Sb1 F02 90.1(2) 2_566 . ?
F03 Sb1 F02 91.8(2) 2_566 2_566 ?
F03 Sb1 F02 88.2(2) . 2_566 ?
F01 Sb1 F02 90.1(2) . 2_566 ?
F01 Sb1 F02 89.9(2) 2_566 2_566 ?
F02 Sb1 F02 179.997(2) . 2_566 ?
N3 Mo1 N1 93.01(18) . . ?
N3 Mo1 Mo2 91.91(13) . . ?
N1 Mo1 Mo2 91.54(13) . . ?
N3 Mo1 N5 91.97(18) . . ?
N1 Mo1 N5 172.93(18) . . ?
Mo2 Mo1 N5 93.31(12) . . ?
N3 Mo1 O1 165.23(16) . . ?
N1 Mo1 O1 86.23(17) . . ?
Mo2 Mo1 O1 102.85(10) . . ?
N5 Mo1 O1 87.67(17) . . ?
N4 Mo2 Mo1 92.60(12) . . ?
N4 Mo2 N2 93.24(18) . . ?
Mo1 Mo2 N2 92.58(12) . . ?
N4 Mo2 N7 92.01(18) . . ?
Mo1 Mo2 N7 90.85(12) . . ?
N2 Mo2 N7 173.59(18) . . ?
N4 Mo2 O2 161.96(16) . . ?
Mo1 Mo2 O2 105.24(10) . . ?
N2 Mo2 O2 83.49(17) . . ?
N7 Mo2 O2 90.38(17) . . ?
C46 O1 Mo1 123.4(3) . . ?
C47 O2 Mo2 122.3(4) . . ?
C8 N1 C1 121.3(5) . . ?
C8 N1 Mo1 119.0(4) . . ?
C1 N1 Mo1 119.5(4) . . ?
C8 N2 C9 117.4(5) . . ?
C8 N2 Mo2 117.7(4) . . ?
C9 N2 Mo2 123.1(4) . . ?
C23 N3 C16 117.0(5) . . ?
C23 N3 Mo1 117.2(4) . . ?
C16 N3 Mo1 125.4(4) . . ?
C23 N4 C24 117.6(5) . . ?
C23 N4 Mo2 118.1(4) . . ?
C24 N4 Mo2 123.6(4) . . ?
C38 N5 C31 120.1(5) . . ?
C38 N5 Mo1 116.7(4) . . ?
C31 N5 Mo1 122.5(4) . . ?
C38 N7 C39 119.3(5) . . ?
C38 N7 Mo2 119.7(4) . . ?
C39 N7 Mo2 120.8(4) . . ?
C6 C1 C2 119.7(6) . . ?
C6 C1 N1 119.1(6) . . ?
C2 C1 N1 120.7(5) . . ?
C1 C2 C3 118.8(6) . . ?
C4 C3 C2 121.1(7) . . ?
C4 C3 C7 120.0(7) . . ?
C2 C3 C7 118.7(7) . . ?
C3 C4 C5 119.8(7) . . ?
C4 C5 C6 119.9(7) . . ?
C1 C6 C5 120.5(7) . . ?
F1B C7 F3C 130(3) . . ?
F1B C7 F2 82.2(10) . . ?
F3C C7 F2 85.2(17) . . ?
F1B C7 F3 121.6(14) . . ?
F2 C7 F3 109.1(10) . . ?
F1B C7 F2C 58.3(11) . . ?
F3C C7 F2C 111(2) . . ?
F3 C7 F2C 131.7(14) . . ?
F3C C7 F1 124.8(18) . . ?
F2 C7 F1 108.3(8) . . ?
F3 C7 F1 105.4(7) . . ?
F2C C7 F1 85.2(10) . . ?
F1B C7 F3B 109(2) . . ?
F2 C7 F3B 124(3) . . ?
F2C C7 F3B 141(4) . . ?
F1 C7 F3B 88.8(18) . . ?
F1B C7 F1C 45.5(14) . . ?
F3C C7 F1C 106.8(16) . . ?
F2 C7 F1C 120.9(14) . . ?
F3 C7 F1C 85.1(11) . . ?
F2C C7 F1C 102.4(13) . . ?
F3B C7 F1C 68(2) . . ?
F1B C7 F2B 105.6(13) . . ?
F3C C7 F2B 57.0(17) . . ?
F3 C7 F2B 82.3(12) . . ?
F2C C7 F2B 56.4(13) . . ?
F1 C7 F2B 127.8(12) . . ?
F3B C7 F2B 100(2) . . ?
F1C C7 F2B 130.6(16) . . ?
F1B C7 C3 116.2(14) . . ?
F3C C7 C3 113(2) . . ?
F2 C7 C3 113.2(8) . . ?
F3 C7 C3 110.9(11) . . ?
F2C C7 C3 109.2(11) . . ?
F1 C7 C3 109.6(9) . . ?
F3B C7 C3 110(4) . . ?
F1C C7 C3 113.8(14) . . ?
F2B C7 C3 115.4(11) . . ?
N1 C8 N2 118.9(5) . . ?
C14 C9 C10 119.4(6) . . ?
C14 C9 N2 121.7(5) . . ?
C10 C9 N2 118.7(5) . . ?
C11 C10 C9 120.1(6) . . ?
C10 C11 C12 120.7(7) . . ?
C10 C11 C15 120.4(6) . . ?
C12 C11 C15 118.9(6) . . ?
C13 C12 C11 119.3(7) . . ?
C12 C13 C14 119.9(7) . . ?
C9 C14 C13 120.5(6) . . ?
F6B C15 F5B 111.4(10) . . ?
F6B C15 F6 70.6(16) . . ?
F6B C15 F4C 62.8(16) . . ?
F5B C15 F4C 130.3(18) . . ?
F6 C15 F4C 118(2) . . ?
F6B C15 F5C 129.8(18) . . ?
F6 C15 F5C 72.3(10) . . ?
F4C C15 F5C 109.4(7) . . ?
F6B C15 F4B 110.5(10) . . ?
F5B C15 F4B 110.1(10) . . ?
F6 C15 F4B 138(2) . . ?
F4C C15 F4B 47.8(14) . . ?
F5C C15 F4B 77.5(12) . . ?
F6B C15 F4 45.1(16) . . ?
F5B C15 F4 137(2) . . ?
F6 C15 F4 109.4(10) . . ?
F5C C15 F4 125.3(14) . . ?
F4B C15 F4 66.4(15) . . ?
F6B C15 F5 139(2) . . ?
F5B C15 F5 68.0(13) . . ?
F6 C15 F5 106.4(8) . . ?
F4C C15 F5 86.1(10) . . ?
F4 C15 F5 105.4(9) . . ?
F5B C15 F6C 74.3(13) . . ?
F4C C15 F6C 104.5(7) . . ?
F5C C15 F6C 104.4(6) . . ?
F4B C15 F6C 148.3(16) . . ?
F4 C15 F6C 88.7(15) . . ?
F5 C15 F6C 137.3(10) . . ?
F6B C15 C11 112.5(19) . . ?
F5B C15 C11 112.0(18) . . ?
F6 C15 C11 119.2(17) . . ?
F4C C15 C11 115.2(9) . . ?
F5C C15 C11 114.6(8) . . ?
F4B C15 C11 99.7(14) . . ?
F4 C15 C11 111.0(14) . . ?
F5 C15 C11 104.5(10) . . ?
F6C C15 C11 107.6(8) . . ?
C21 C16 C17 118.7(6) . . ?
C21 C16 N3 120.4(5) . . ?
C17 C16 N3 120.9(5) . . ?
C18 C17 C16 120.2(6) . . ?
C17 C18 C19 120.9(6) . . ?
C17 C18 C22 119.0(6) . . ?
C19 C18 C22 120.1(6) . . ?
C18 C19 C20 119.1(6) . . ?
C21 C20 C19 120.5(6) . . ?
C20 C21 C16 120.5(6) . . ?
F8B C22 F7 120(2) . . ?
F8B C22 F9 59(2) . . ?
F7 C22 F9 110.4(8) . . ?
F8B C22 F7B 118(3) . . ?
F9 C22 F7B 126(2) . . ?
F7 C22 F8 102.9(8) . . ?
F9 C22 F8 102.4(7) . . ?
F7B C22 F8 90.0(19) . . ?
F8B C22 C18 122.6(18) . . ?
F7 C22 C18 115.1(11) . . ?
F9 C22 C18 113.9(8) . . ?
F7B C22 C18 110(3) . . ?
F8 C22 C18 110.8(7) . . ?
F8B C22 F9B 106.9(19) . . ?
F7 C22 F9B 74.2(13) . . ?
F9 C22 F9B 50.2(10) . . ?
F7B C22 F9B 91.7(15) . . ?
F8 C22 F9B 145.1(11) . . ?
C18 C22 F9B 101.3(12) . . ?
N4 C23 N3 120.0(5) . . ?
C25 C24 C29 119.5(5) . . ?
C25 C24 N4 119.4(5) . . ?
C29 C24 N4 121.1(5) . . ?
C24 C25 C26 119.9(6) . . ?
C27 C26 C25 120.8(6) . . ?
C27 C26 C30 120.1(6) . . ?
C25 C26 C30 119.1(6) . . ?
C26 C27 C28 119.1(6) . . ?
C27 C28 C29 120.7(7) . . ?
C28 C29 C24 120.0(6) . . ?
F12 C30 F10 105(3) . . ?
F12 C30 F11 105(3) . . ?
F10 C30 F11 105(3) . . ?
F12 C30 F12B 50(4) . . ?
F10 C30 F12B 125(3) . . ?
F11 C30 F12B 56(4) . . ?
F12 C30 F11B 137(5) . . ?
F10 C30 F11B 55(3) . . ?
F11 C30 F11B 56(3) . . ?
F12B C30 F11B 106.8(5) . . ?
F12 C30 F10B 61(3) . . ?
F10 C30 F10B 51(2) . . ?
F11 C30 F10B 139(5) . . ?
F12B C30 F10B 106.5(6) . . ?
F11B C30 F10B 105.8(6) . . ?
F12 C30 C26 110(5) . . ?
F10 C30 C26 123(3) . . ?
F11 C30 C26 108(5) . . ?
F12B C30 C26 111.9(7) . . ?
F11B C30 C26 112.4(7) . . ?
F10B C30 C26 113.0(6) . . ?
C32 C31 C36 118.6(6) . . ?
C32 C31 N5 118.3(5) . . ?
C36 C31 N5 123.0(5) . . ?
C33 C32 C31 120.6(6) . . ?
C34 C33 C32 120.6(6) . . ?
C34 C33 C37 120.9(5) . . ?
C32 C33 C37 118.4(6) . . ?
C35 C34 C33 119.0(6) . . ?
C34 C35 C36 121.9(6) . . ?
C35 C36 C31 119.3(6) . . ?
F14B C37 F15B 108.7(3) . . ?
F14B C37 F13B 108.7(3) . . ?
F15B C37 F13B 108.6(3) . . ?
F14B C37 C33 110.1(5) . . ?
F15B C37 C33 110.0(5) . . ?
F13B C37 C33 110.6(5) . . ?
N7 C38 N5 119.3(5) . . ?
C40 C39 C44 119.6(6) . . ?
C40 C39 N7 121.2(5) . . ?
C44 C39 N7 119.0(5) . . ?
C39 C40 C41 119.2(6) . . ?
C42 C41 C40 121.1(7) . . ?
C42 C41 C45 119.7(6) . . ?
C40 C41 C45 119.2(6) . . ?
C41 C42 C43 119.5(6) . . ?
C44 C43 C42 120.1(7) . . ?
C43 C44 C39 120.6(7) . . ?
F17 C45 F16 73(6) . . ?
F17 C45 F18 73(6) . . ?
F16 C45 F18 73(6) . . ?
F17 C45 F17B 59(5) . . ?
F18 C45 F17B 53(6) . . ?
F17 C45 F18B 52(6) . . ?
F16 C45 F18B 125(2) . . ?
F18 C45 F18B 86(4) . . ?
F17B C45 F18B 107.6(4) . . ?
F17 C45 F16B 138(5) . . ?
F16 C45 F16B 111(2) . . ?
F18 C45 F16B 69(8) . . ?
F17B C45 F16B 107.6(4) . . ?
F18B C45 F16B 107.5(4) . . ?
F17 C45 C41 109(5) . . ?
F16 C45 C41 89(3) . . ?
F18 C45 C41 160(4) . . ?
F17B C45 C41 110.8(5) . . ?
F18B C45 C41 110.9(5) . . ?
F16B C45 C41 112.4(6) . . ?
O1 C46 C47 136.7(5) . 2_466 ?
O1 C46 C47 132.7(5) . . ?
C47 C46 C47 90.6(4) 2_466 . ?
O2 C47 C46 137.9(5) . 2_466 ?
O2 C47 C46 132.7(5) . . ?
C46 C47 C46 89.4(4) 2_466 . ?
C45 F16 F17 53(3) . . ?
C45 F16 F18 53(3) . . ?
F17 F16 F18 60.00(8) . . ?
C45 F17 F18 53(3) . . ?
C45 F17 F16 53(3) . . ?
F18 F17 F16 60.00(7) . . ?
C45 F18 F17 53(3) . . ?
C45 F18 F16 53(3) . . ?
F17 F18 F16 60.00(7) . . ?
Cl1 C1S Cl2 111.5(6) . . ?
Cl1B C1SB Cl2B 145(3) . . ?
Cl3 C2S C2S 64.5(15) 2_567 2_567 ?
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
F01 Sb1 1.860(4) . ?
Sb1 F03 1.858(5) 2_566 ?
Sb1 F03 1.858(5) . ?
Sb1 F01 1.860(4) 2_566 ?
Sb1 F02 1.870(4) . ?
Sb1 F02 1.870(4) 2_566 ?
Mo1 N3 2.118(5) . ?
Mo1 N1 2.124(5) . ?
Mo1 Mo2 2.1247(8) . ?
Mo1 N5 2.126(5) . ?
Mo1 O1 2.142(4) . ?
Mo2 N4 2.094(5) . ?
Mo2 N2 2.127(5) . ?
Mo2 N7 2.130(5) . ?
Mo2 O2 2.137(4) . ?
O1 C46 1.265(7) . ?
O2 C47 1.254(7) . ?
N1 C8 1.319(7) . ?
N1 C1 1.428(7) . ?
N2 C8 1.329(7) . ?
N2 C9 1.421(7) . ?
N3 C23 1.329(7) . ?
N3 C16 1.424(7) . ?
N4 C23 1.318(7) . ?
N4 C24 1.432(7) . ?
N5 C38 1.340(7) . ?
N5 C31 1.411(7) . ?
N7 C38 1.304(7) . ?
N7 C39 1.430(7) . ?
C1 C6 1.376(9) . ?
C1 C2 1.394(9) . ?
C2 C3 1.395(9) . ?
C3 C4 1.364(11) . ?
C3 C7 1.497(11) . ?
C4 C5 1.377(12) . ?
C5 C6 1.387(10) . ?
C7 F1B 1.26(2) . ?
C7 F3C 1.28(3) . ?
C7 F2 1.299(13) . ?
C7 F3 1.350(14) . ?
C7 F2C 1.36(2) . ?
C7 F1 1.364(11) . ?
C7 F3B 1.38(4) . ?
C7 F1C 1.43(2) . ?
C7 F2B 1.44(2) . ?
C9 C14 1.382(9) . ?
C9 C10 1.384(8) . ?
C10 C11 1.377(9) . ?
C11 C12 1.386(10) . ?
C11 C15 1.511(11) . ?
C12 C13 1.383(11) . ?
C13 C14 1.385(10) . ?
C15 F6B 1.275(10) . ?
C15 F5B 1.281(10) . ?
C15 F6 1.285(9) . ?
C15 F4C 1.286(9) . ?
C15 F5C 1.288(8) . ?
C15 F4B 1.295(10) . ?
C15 F4 1.303(10) . ?
C15 F5 1.352(9) . ?
C15 F6C 1.369(9) . ?
C16 C21 1.388(8) . ?
C16 C17 1.397(8) . ?
C17 C18 1.372(9) . ?
C18 C19 1.382(9) . ?
C18 C22 1.493(10) . ?
C19 C20 1.383(10) . ?
C20 C21 1.380(9) . ?
C22 F8B 1.06(3) . ?
C22 F7 1.286(13) . ?
C22 F9 1.295(10) . ?
C22 F7B 1.40(3) . ?
C22 F8 1.422(13) . ?
C22 F9B 1.55(3) . ?
C24 C25 1.377(8) . ?
C24 C29 1.382(9) . ?
C25 C26 1.390(8) . ?
C26 C27 1.369(10) . ?
C26 C30 1.514(10) . ?
C27 C28 1.377(10) . ?
C28 C29 1.382(9) . ?
C30 F12 1.279(11) . ?
C30 F10 1.281(11) . ?
C30 F11 1.284(11) . ?
C30 F12B 1.297(8) . ?
C30 F11B 1.308(7) . ?
C30 F10B 1.313(8) . ?
C31 C32 1.391(9) . ?
C31 C36 1.402(9) . ?
C32 C33 1.386(9) . ?
C33 C34 1.375(10) . ?
C33 C37 1.556(9) . ?
C34 C35 1.369(10) . ?
C35 C36 1.383(9) . ?
C37 F14B 1.2808(11) . ?
C37 F15B 1.2811(11) . ?
C37 F13B 1.2814(11) . ?
C39 C40 1.380(9) . ?
C39 C44 1.385(9) . ?
C40 C41 1.398(9) . ?
C41 C42 1.364(11) . ?
C41 C45 1.538(9) . ?
C42 C43 1.385(11) . ?
C43 C44 1.376(9) . ?
C45 F17 1.2800(16) . ?
C45 F16 1.2800(11) . ?
C45 F18 1.2800(11) . ?
C45 F17B 1.2803(11) . ?
C45 F18B 1.2808(11) . ?
C45 F16B 1.2810(11) . ?
C46 C47 1.448(8) 2_466 ?
C46 C47 1.455(8) . ?
C47 C46 1.448(8) 2_466 ?
F16 F17 1.53(10) . ?
F16 F18 1.53(10) . ?
F17 F18 1.53(10) . ?
Cl1 C1S 1.764(9) . ?
Cl2 C1S 1.784(9) . ?
Cl1B C1SB 1.25(3) . ?
Cl2B C1SB 1.792(10) . ?
Cl3 C2S 1.58(2) 2_567 ?
C2S Cl3 1.58(2) 2_567 ?
C2S C2S 1.67(4) 2_567 ?
