#------------------------------------------------------------------------------
#$Date: 2016-03-22 10:33:38 +0200 (Tue, 22 Mar 2016) $
#$Revision: 178875 $
#$URL: svn://www.crystallography.net/cod/cif/4/11/04/4110479.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_4110479
loop_
_publ_author_name
'F. Albert Cotton'
'Carlos A. Murillo'
'Dino Villagrán'
'Rongmin Yu'
_publ_contact_author_address
;  Laboratory for Molecular Structure and Bonding
   Dept. of Chemistry
   Texas A&M University, PO Box  30012
   College Station, TX 77842-3012, USA
;
_publ_contact_author_email       cotton@tamu.edu
_publ_contact_author_fax         '(979) 845 9351'
_publ_contact_author_name        'F. A. Cotton'
_publ_contact_author_phone       '(979) 845 4432'
_publ_section_title
;
 Uniquely Strong Electronic Communication between [Mo2] Units Linked by
 Dioxolene Dianions
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3281
_journal_page_last               3290
_journal_paper_doi               10.1021/ja0582962
_journal_volume                  128
_journal_year                    2006
_chemical_formula_moiety         'C96 H90 Cl2 Mo4 N12 O16, P F6, 2(C H2 Cl2)'
_chemical_formula_sum            'C98 H94 Cl6 F6 Mo4 N12 O16 P'
_chemical_formula_weight         2437.28
_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                110.757(3)
_cell_angle_beta                 94.391(3)
_cell_angle_gamma                103.410(3)
_cell_formula_units_Z            1
_cell_length_a                   10.0324(16)
_cell_length_b                   15.908(3)
_cell_length_c                   17.854(3)
_cell_measurement_reflns_used    5598
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.22
_cell_volume                     2552.0(8)
_computing_cell_refinement       SAINT
_computing_data_collection       SMART
_computing_data_reduction        SANT
_computing_molecular_graphics    'SHELXTL (Siemens, 1996)'
_computing_publication_material  CIFTAB
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker SMART 1000'
_diffrn_measurement_method       'ω 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  0.0261
_diffrn_reflns_av_sigmaI/netI    0.0546
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            18162
_diffrn_reflns_theta_full        27.55
_diffrn_reflns_theta_max         27.55
_diffrn_reflns_theta_min         2.12
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.734
_exptl_absorpt_correction_T_max  0.9855
_exptl_absorpt_correction_T_min  0.8494
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_description       block
_exptl_crystal_F_000             1233
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.055
_refine_diff_density_min         -0.633
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     656
_refine_ls_number_reflns         11307
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0436
_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)+(0.0589P)²+1.4274P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1025
_refine_ls_wR_factor_ref         0.1205
_reflns_number_gt                7914
_reflns_number_total             11307
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0582962si20051206_054833_1.cif
_cod_data_source_block           compound-5
_cod_original_cell_volume        2552.1(7)
_cod_database_code               4110479
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_group
Mo1 Mo 0.27007(3) 0.41727(2) 0.678617(18) 0.02597(9) Uani 1 1 d . .
Mo2 Mo 0.42815(3) 0.54137(2) 0.751691(18) 0.02593(9) Uani 1 1 d . .
O1 O -0.3943(3) 0.2976(3) 0.4709(3) 0.0752(12) Uani 1 1 d . .
O2 O 0.4804(3) 1.0140(2) 0.9078(2) 0.0535(8) Uani 1 1 d . .
O3 O -0.2574(3) 0.1181(2) 0.7768(2) 0.0624(10) Uani 1 1 d . .
O4 O 0.6564(3) 0.8002(2) 1.16483(17) 0.0538(9) Uani 1 1 d . .
O5 O 0.2625(3) -0.0531(2) 0.4992(2) 0.0536(9) Uani 1 1 d . .
O6 O 1.0901(3) 0.6250(2) 0.97007(19) 0.0492(8) Uani 1 1 d . .
O7 O 0.3229(3) 0.40346(17) 0.56843(14) 0.0297(6) Uani 1 1 d . .
O8 O 0.5286(3) 0.56612(17) 0.66494(14) 0.0293(6) Uani 1 1 d . .
N1 N 0.1356(3) 0.4931(2) 0.65513(18) 0.0321(7) Uani 1 1 d . .
N2 N 0.3025(3) 0.6279(2) 0.73653(19) 0.0318(7) Uani 1 1 d . .
N3 N 0.1834(3) 0.4103(2) 0.78225(18) 0.0309(7) Uani 1 1 d . .
N4 N 0.3580(3) 0.5428(2) 0.86036(17) 0.0308(7) Uani 1 1 d . .
N5 N 0.3974(3) 0.3306(2) 0.68720(17) 0.0292(7) Uani 1 1 d . .
N6 N 0.5692(3) 0.4643(2) 0.76714(18) 0.0293(7) Uani 1 1 d . .
C1 C 0.0015(4) 0.4491(3) 0.6048(2) 0.0341(9) Uani 1 1 d . .
C2 C -0.0123(4) 0.3786(3) 0.5291(2) 0.0398(10) Uani 1 1 d . .
H2A H 0.0677 0.3654 0.5092 0.048 Uiso 1 1 calc R .
C3 C -0.1423(4) 0.3277(3) 0.4825(3) 0.0473(11) Uani 1 1 d . .
H3A H -0.1501 0.2804 0.4312 0.057 Uiso 1 1 calc R .
C4 C -0.2597(4) 0.3463(4) 0.5110(3) 0.0499(12) Uani 1 1 d . .
C5 C -0.2464(5) 0.4178(4) 0.5866(3) 0.0559(13) Uani 1 1 d . .
H5A H -0.3265 0.4313 0.6061 0.067 Uiso 1 1 calc R .
C6 C -0.1177(5) 0.4684(3) 0.6326(3) 0.0449(10) Uani 1 1 d . .
H6A H -0.1101 0.5166 0.6833 0.054 Uiso 1 1 calc R .
C7 C -0.4143(6) 0.2115(5) 0.4029(4) 0.088(2) Uani 1 1 d . .
H7A H -0.5127 0.1843 0.3806 0.132 Uiso 1 1 calc R .
H7B H -0.3790 0.1684 0.4204 0.132 Uiso 1 1 calc R .
H7C H -0.3647 0.2234 0.3615 0.132 Uiso 1 1 calc R .
C8 C 0.1798(4) 0.5859(3) 0.6883(2) 0.0345(9) Uani 1 1 d . .
H8A H 0.1240 0.6216 0.6775 0.041 Uiso 1 1 calc R .
C9 C 0.3455(4) 0.7276(3) 0.7743(2) 0.0334(9) Uani 1 1 d . .
C10 C 0.2542(4) 0.7798(3) 0.8038(2) 0.0385(9) Uani 1 1 d . .
H10A H 0.1586 0.7498 0.7950 0.046 Uiso 1 1 calc R .
C11 C 0.3022(4) 0.8749(3) 0.8458(3) 0.0421(10) Uani 1 1 d . .
H11A H 0.2388 0.9098 0.8640 0.051 Uiso 1 1 calc R .
C12 C 0.4435(4) 0.9201(3) 0.8616(2) 0.0380(9) Uani 1 1 d . .
C13 C 0.5362(4) 0.8698(3) 0.8319(2) 0.0390(10) Uani 1 1 d . .
H13A H 0.6319 0.9001 0.8418 0.047 Uiso 1 1 calc R .
C14 C 0.4868(4) 0.7735(3) 0.7869(2) 0.0366(9) Uani 1 1 d . .
H14A H 0.5492 0.7394 0.7649 0.044 Uiso 1 1 calc R .
C15 C 0.6244(5) 1.0589(3) 0.9385(3) 0.0562(13) Uani 1 1 d . .
H15A H 0.6374 1.1248 0.9700 0.084 Uiso 1 1 calc R .
H15B H 0.6750 1.0520 0.8935 0.084 Uiso 1 1 calc R .
H15C H 0.6590 1.0305 0.9729 0.084 Uiso 1 1 calc R .
C16 C 0.0692(4) 0.3360(3) 0.7802(2) 0.0315(8) Uani 1 1 d . .
C17 C 0.0763(4) 0.2917(3) 0.8348(2) 0.0395(10) Uani 1 1 d . .
H17A H 0.1570 0.3111 0.8739 0.047 Uiso 1 1 calc R .
C18 C -0.0343(5) 0.2198(3) 0.8317(3) 0.0466(11) Uani 1 1 d . .
H18A H -0.0287 0.1909 0.8691 0.056 Uiso 1 1 calc R .
C19 C -0.1546(4) 0.1893(3) 0.7735(3) 0.0432(10) Uani 1 1 d . .
C20 C -0.1611(4) 0.2308(3) 0.7182(3) 0.0414(10) Uani 1 1 d . .
H20A H -0.2409 0.2103 0.6783 0.050 Uiso 1 1 calc R .
C21 C -0.0494(4) 0.3031(3) 0.7214(2) 0.0376(9) Uani 1 1 d . .
H21A H -0.0543 0.3304 0.6828 0.045 Uiso 1 1 calc R .
C22 C -0.3866(5) 0.0899(4) 0.7232(4) 0.0755(18) Uani 1 1 d . .
H22A H -0.4504 0.0390 0.7312 0.113 Uiso 1 1 calc R .
H22B H -0.3712 0.0692 0.6674 0.113 Uiso 1 1 calc R .
H22C H -0.4261 0.1424 0.7347 0.113 Uiso 1 1 calc R .
C23 C 0.2457(4) 0.4757(3) 0.8541(2) 0.0340(9) Uani 1 1 d . .
H23A H 0.2102 0.4746 0.9010 0.041 Uiso 1 1 calc R .
C24 C 0.4315(4) 0.6090(3) 0.9392(2) 0.0315(8) Uani 1 1 d . .
C25 C 0.5082(4) 0.6966(3) 0.9468(2) 0.0404(10) Uani 1 1 d . .
H25A H 0.5079 0.7122 0.9007 0.048 Uiso 1 1 calc R .
C26 C 0.5856(4) 0.7623(3) 1.0209(2) 0.0424(10) Uani 1 1 d . .
H26A H 0.6377 0.8214 1.0246 0.051 Uiso 1 1 calc R .
C27 C 0.5856(4) 0.7405(3) 1.0882(2) 0.0393(10) Uani 1 1 d . .
C28 C 0.5127(5) 0.6539(3) 1.0814(2) 0.0455(11) Uani 1 1 d . .
H28A H 0.5142 0.6388 1.1278 0.055 Uiso 1 1 calc R .
C29 C 0.4358(5) 0.5870(3) 1.0074(2) 0.0423(10) Uani 1 1 d . .
H29A H 0.3871 0.5273 1.0039 0.051 Uiso 1 1 calc R .
C30 C 0.7354(6) 0.8902(3) 1.1744(3) 0.0630(15) Uani 1 1 d . .
H30A H 0.7799 0.9249 1.2308 0.094 Uiso 1 1 calc R .
H30B H 0.6747 0.9229 1.1589 0.094 Uiso 1 1 calc R .
H30C H 0.8060 0.8847 1.1401 0.094 Uiso 1 1 calc R .
C31 C 0.3624(4) 0.2321(3) 0.6390(2) 0.0311(8) Uani 1 1 d . .
C32 C 0.4462(4) 0.1937(3) 0.5862(2) 0.0390(10) Uani 1 1 d . .
H32A H 0.5284 0.2327 0.5814 0.047 Uiso 1 1 calc R .
C33 C 0.4104(5) 0.0987(3) 0.5405(3) 0.0448(11) Uani 1 1 d . .
H33A H 0.4683 0.0733 0.5051 0.054 Uiso 1 1 calc R .
C34 C 0.2892(4) 0.0411(3) 0.5470(2) 0.0381(9) Uani 1 1 d . .
C35 C 0.2041(4) 0.0789(3) 0.5983(3) 0.0405(10) Uani 1 1 d . .
H35A H 0.1212 0.0398 0.6022 0.049 Uiso 1 1 calc R .
C36 C 0.2400(4) 0.1744(3) 0.6443(2) 0.0382(9) Uani 1 1 d . .
H36A H 0.1813 0.1998 0.6790 0.046 Uiso 1 1 calc R .
C37 C 0.1335(6) -0.1120(3) 0.4986(3) 0.0637(15) Uani 1 1 d . .
H37A H 0.1267 -0.1760 0.4637 0.096 Uiso 1 1 calc R .
H37B H 0.0588 -0.0922 0.4782 0.096 Uiso 1 1 calc R .
H37C H 0.1259 -0.1083 0.5534 0.096 Uiso 1 1 calc R .
C38 C 0.5275(4) 0.3721(3) 0.7268(2) 0.0316(8) Uani 1 1 d . .
H38A H 0.5901 0.3362 0.7262 0.038 Uiso 1 1 calc R .
C39 C 0.7043(4) 0.5044(3) 0.8166(2) 0.0308(8) Uani 1 1 d . .
C40 C 0.7747(4) 0.5968(3) 0.8323(2) 0.0388(9) Uani 1 1 d . .
H40A H 0.7337 0.6308 0.8084 0.047 Uiso 1 1 calc R .
C41 C 0.9040(4) 0.6402(3) 0.8825(3) 0.0406(10) Uani 1 1 d . .
H41A H 0.9498 0.7027 0.8922 0.049 Uiso 1 1 calc R .
C42 C 0.9646(4) 0.5907(3) 0.9179(2) 0.0380(9) Uani 1 1 d . .
C43 C 0.8966(4) 0.4981(3) 0.9025(2) 0.0387(9) Uani 1 1 d . .
H43A H 0.9383 0.4640 0.9258 0.046 Uiso 1 1 calc R .
C44 C 0.7681(4) 0.4564(3) 0.8531(2) 0.0366(9) Uani 1 1 d . .
H44A H 0.7225 0.3940 0.8438 0.044 Uiso 1 1 calc R .
C45 C 1.1696(5) 0.7170(3) 0.9842(3) 0.0504(12) Uani 1 1 d . .
H45A H 1.2548 0.7332 1.0221 0.076 Uiso 1 1 calc R .
H45B H 1.1162 0.7607 1.0069 0.076 Uiso 1 1 calc R .
H45C H 1.1922 0.7202 0.9332 0.076 Uiso 1 1 calc R .
C46 C 0.4061(4) 0.4497(2) 0.5355(2) 0.0260(7) Uani 1 1 d . .
C47 C 0.5145(4) 0.5350(2) 0.5860(2) 0.0266(8) Uani 1 1 d . .
C48 C 0.6053(4) 0.5810(2) 0.5486(2) 0.0280(8) Uani 1 1 d . .
Cl1 Cl 0.73557(11) 0.68002(7) 0.60921(6) 0.0416(3) Uani 1 1 d . .
P1 P 1.0000 1.0000 1.0000 0.0759(7) Uani 0.886(7) 2 d SPD 1
F1 F 1.1454(5) 1.0437(5) 0.9844(4) 0.131(2) Uani 0.886(7) 1 d PD 1
F2 F 1.0684(7) 1.0064(7) 1.0837(3) 0.176(4) Uani 0.886(7) 1 d PD 1
F3 F 0.9712(6) 1.0964(4) 1.0399(5) 0.158(3) Uani 0.886(7) 1 d PD 1
P1B P 1.0000 1.0000 1.0000 0.0759(7) Uani 0.114(7) 2 d SPD 2
F1B F 1.094(3) 0.961(3) 0.9389(18) 0.131(2) Uani 0.114(7) 1 d PD 2
F2B F 1.131(2) 1.074(2) 1.059(2) 0.176(4) Uani 0.114(7) 1 d PD 2
F3B F 0.976(4) 1.070(2) 0.961(3) 0.158(3) Uani 0.114(7) 1 d PD 2
C1S C 0.8870(7) 0.9310(5) 0.7211(4) 0.0817(18) Uani 1 1 d . .
H1SA H 0.8077 0.8953 0.7362 0.098 Uiso 1 1 calc R .
H1SB H 0.9183 0.9943 0.7633 0.098 Uiso 1 1 calc R .
Cl1S Cl 1.02215(18) 0.87764(12) 0.71610(11) 0.0901(5) Uani 1 1 d . .
Cl2S Cl 0.83427(18) 0.93718(14) 0.62857(11) 0.0938(5) Uani 1 1 d . .
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'
P P 0.1023 0.0942 '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_site_symmetry_3
O7 Mo1 N1 86.65(11) . .
O7 Mo1 N5 88.00(11) . .
N1 Mo1 N5 173.12(11) . .
O7 Mo1 Mo2 98.78(7) . .
N1 Mo1 Mo2 92.68(9) . .
N5 Mo1 Mo2 92.40(8) . .
O7 Mo1 N3 169.59(11) . .
N1 Mo1 N3 92.18(12) . .
N5 Mo1 N3 92.30(12) . .
Mo2 Mo1 N3 91.60(8) . .
O8 Mo2 N4 166.99(11) . .
O8 Mo2 Mo1 99.92(7) . .
N4 Mo2 Mo1 93.09(8) . .
O8 Mo2 N6 88.56(11) . .
N4 Mo2 N6 90.64(12) . .
Mo1 Mo2 N6 92.35(8) . .
O8 Mo2 N2 88.01(11) . .
N4 Mo2 N2 91.87(12) . .
Mo1 Mo2 N2 91.86(9) . .
N6 Mo2 N2 174.97(12) . .
C4 O1 C7 117.7(4) . .
C12 O2 C15 117.1(4) . .
C19 O3 C22 117.4(4) . .
C27 O4 C30 117.7(4) . .
C34 O5 C37 116.8(4) . .
C42 O6 C45 117.4(3) . .
C46 O7 Mo1 139.8(2) . .
C47 O8 Mo2 139.4(2) . .
C8 N1 C1 119.1(3) . .
C8 N1 Mo1 117.9(3) . .
C1 N1 Mo1 123.1(3) . .
C8 N2 C9 119.1(3) . .
C8 N2 Mo2 117.5(3) . .
C9 N2 Mo2 123.4(3) . .
C23 N3 C16 117.8(3) . .
C23 N3 Mo1 117.6(2) . .
C16 N3 Mo1 124.5(2) . .
C23 N4 C24 120.0(3) . .
C23 N4 Mo2 117.2(2) . .
C24 N4 Mo2 122.7(2) . .
C38 N5 C31 117.2(3) . .
C38 N5 Mo1 117.8(3) . .
C31 N5 Mo1 123.6(2) . .
C38 N6 C39 118.0(3) . .
C38 N6 Mo2 116.9(3) . .
C39 N6 Mo2 125.1(2) . .
C6 C1 C2 118.7(4) . .
C6 C1 N1 121.7(4) . .
C2 C1 N1 119.3(4) . .
C3 C2 C1 120.9(4) . .
C4 C3 C2 120.0(5) . .
C3 C4 O1 124.8(5) . .
C3 C4 C5 119.3(4) . .
O1 C4 C5 115.9(5) . .
C6 C5 C4 120.6(4) . .
C5 C6 C1 120.4(4) . .
N2 C8 N1 120.0(4) . .
C10 C9 C14 118.9(4) . .
C10 C9 N2 122.6(4) . .
C14 C9 N2 118.4(4) . .
C11 C10 C9 120.6(4) . .
C10 C11 C12 120.6(4) . .
O2 C12 C13 124.5(4) . .
O2 C12 C11 115.6(4) . .
C13 C12 C11 119.9(4) . .
C12 C13 C14 119.5(4) . .
C9 C14 C13 120.5(4) . .
C21 C16 C17 118.1(4) . .
C21 C16 N3 120.8(4) . .
C17 C16 N3 121.1(4) . .
C18 C17 C16 120.4(4) . .
C17 C18 C19 120.7(4) . .
O3 C19 C20 125.4(4) . .
O3 C19 C18 115.3(4) . .
C20 C19 C18 119.3(4) . .
C19 C20 C21 119.8(4) . .
C16 C21 C20 121.7(4) . .
N3 C23 N4 120.5(3) . .
C25 C24 C29 118.1(4) . .
C25 C24 N4 119.0(3) . .
C29 C24 N4 122.8(4) . .
C24 C25 C26 121.6(4) . .
C27 C26 C25 119.6(4) . .
C28 C27 C26 119.5(4) . .
C28 C27 O4 115.8(4) . .
C26 C27 O4 124.7(4) . .
C27 C28 C29 121.6(4) . .
C24 C29 C28 119.6(4) . .
C36 C31 C32 119.2(4) . .
C36 C31 N5 118.9(3) . .
C32 C31 N5 121.8(3) . .
C33 C32 C31 120.8(4) . .
C32 C33 C34 119.7(4) . .
C35 C34 C33 119.9(4) . .
C35 C34 O5 124.5(4) . .
C33 C34 O5 115.6(4) . .
C34 C35 C36 120.4(4) . .
C31 C36 C35 119.9(4) . .
N6 C38 N5 120.0(4) . .
C44 C39 C40 117.5(4) . .
C44 C39 N6 123.0(3) . .
C40 C39 N6 119.4(4) . .
C41 C40 C39 121.7(4) . .
C42 C41 C40 119.4(4) . .
O6 C42 C41 125.8(4) . .
O6 C42 C43 114.4(4) . .
C41 C42 C43 119.8(4) . .
C44 C43 C42 120.0(4) . .
C43 C44 C39 121.5(4) . .
O7 C46 C48 120.8(3) . 2_666
O7 C46 C47 120.7(3) . .
C48 C46 C47 118.5(3) 2_666 .
O8 C47 C48 120.4(3) . .
O8 C47 C46 120.4(3) . .
C48 C47 C46 119.2(3) . .
C46 C48 C47 122.3(3) 2_666 .
C46 C48 Cl1 119.1(3) 2_666 .
C47 C48 Cl1 118.6(3) . .
F3 P1 F3 180.000(4) 2_777 .
F3 P1 F2 91.4(4) 2_777 2_777
F3 P1 F2 88.6(4) . 2_777
F3 P1 F2 88.6(4) 2_777 .
F3 P1 F2 91.4(4) . .
F2 P1 F2 180.000(5) 2_777 .
F3 P1 F1 93.2(3) 2_777 2_777
F3 P1 F1 86.8(3) . 2_777
F2 P1 F1 90.0(3) 2_777 2_777
F2 P1 F1 90.0(3) . 2_777
F3 P1 F1 86.8(3) 2_777 .
F3 P1 F1 93.2(3) . .
F2 P1 F1 90.0(3) 2_777 .
F2 P1 F1 90.0(3) . .
F1 P1 F1 180.000(2) 2_777 .
F3B P1B F3B 180(2) 2_777 .
F3B P1B F2B 91.3(4) 2_777 2_777
F3B P1B F2B 88.7(4) . 2_777
F3B P1B F2B 88.7(4) 2_777 .
F3B P1B F2B 91.3(4) . .
F2B P1B F2B 180.000(11) 2_777 .
F3B P1B F1B 93.2(3) 2_777 2_777
F3B P1B F1B 86.8(3) . 2_777
F2B P1B F1B 90.1(4) 2_777 2_777
F2B P1B F1B 89.9(4) . 2_777
F3B P1B F1B 86.8(3) 2_777 .
F3B P1B F1B 93.2(3) . .
F2B P1B F1B 89.9(4) 2_777 .
F2B P1B F1B 90.1(4) . .
F1B P1B F1B 180(2) 2_777 .
Cl2S C1S Cl1S 111.5(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo1 O7 2.026(2) .
Mo1 N1 2.116(3) .
Mo1 N5 2.119(3) .
Mo1 Mo2 2.1260(5) .
Mo1 N3 2.131(3) .
Mo2 O8 2.014(2) .
Mo2 N4 2.108(3) .
Mo2 N6 2.137(3) .
Mo2 N2 2.139(3) .
O1 C4 1.382(5) .
O1 C7 1.431(7) .
O2 C12 1.368(5) .
O2 C15 1.421(5) .
O3 C19 1.367(5) .
O3 C22 1.425(6) .
O4 C27 1.377(5) .
O4 C30 1.410(6) .
O5 C34 1.385(5) .
O5 C37 1.408(6) .
O6 C42 1.376(5) .
O6 C45 1.418(5) .
O7 C46 1.296(4) .
O8 C47 1.302(4) .
N1 C8 1.328(5) .
N1 C1 1.428(5) .
N2 C8 1.323(5) .
N2 C9 1.426(5) .
N3 C23 1.322(5) .
N3 C16 1.430(5) .
N4 C23 1.327(5) .
N4 C24 1.437(4) .
N5 C38 1.329(5) .
N5 C31 1.437(5) .
N6 C38 1.329(5) .
N6 C39 1.428(5) .
C1 C6 1.387(6) .
C1 C2 1.389(6) .
C2 C3 1.384(6) .
C3 C4 1.371(7) .
C4 C5 1.395(7) .
C5 C6 1.370(7) .
C9 C10 1.388(6) .
C9 C14 1.396(5) .
C10 C11 1.374(6) .
C11 C12 1.389(6) .
C12 C13 1.381(6) .
C13 C14 1.397(5) .
C16 C21 1.386(5) .
C16 C17 1.397(5) .
C17 C18 1.379(6) .
C18 C19 1.395(6) .
C19 C20 1.374(6) .
C20 C21 1.388(5) .
C24 C25 1.380(5) .
C24 C29 1.381(5) .
C25 C26 1.391(5) .
C26 C27 1.363(6) .
C27 C28 1.359(6) .
C28 C29 1.393(6) .
C31 C36 1.383(5) .
C31 C32 1.386(5) .
C32 C33 1.381(5) .
C33 C34 1.382(6) .
C34 C35 1.377(6) .
C35 C36 1.389(5) .
C39 C44 1.390(6) .
C39 C40 1.391(5) .
C40 C41 1.389(6) .
C41 C42 1.380(6) .
C42 C43 1.388(6) .
C43 C44 1.376(5) .
C46 C48 1.392(4) 2_666
C46 C47 1.460(5) .
C47 C48 1.392(5) .
C48 C46 1.392(4) 2_666
C48 Cl1 1.727(3) .
P1 F3 1.550(5) 2_777
P1 F3 1.550(5) .
P1 F2 1.554(5) 2_777
P1 F2 1.554(5) .
P1 F1 1.556(4) 2_777
P1 F1 1.556(4) .
P1B F3B 1.550(5) 2_777
P1B F3B 1.550(5) .
P1B F2B 1.554(5) 2_777
P1B F2B 1.554(5) .
P1B F1B 1.555(4) 2_777
P1B F1B 1.555(4) .
C1S Cl2S 1.738(6) .
C1S Cl1S 1.751(7) .
