#------------------------------------------------------------------------------
#$Date: 2011-09-10 05:16:28 +0200 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003087.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2003087
loop_
_publ_author_name
'Krebs, Frederik C.'
'Laursen, Bo W.'
'Johannsen, Ib'
'Faldt, Andr\'e'
'Bechgaard, Klaus'
'Jacobsen, Claus S.'
'Thorup, Niels'
'Boubekeur, Kamal'
_publ_section_title
;
 The geometry and structural properties of the
 4,8,12-trioxa-4,8,12,12c-tetrahydrodibenzo[<i>cd,mn</i>]pyrene system
 in the cationic state. Structures of a planar organic cation with
 various monovalent and divalent anions
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              410
_journal_page_last               423
_journal_volume                  55
_journal_year                    1999
_chemical_formula_moiety         'C31 H33 O3,Cl7 Mo3'
_chemical_formula_sum            'C31 H33 Cl7 Mo3 O3'
_chemical_formula_weight         989.54
_chemical_name_systematic
;
 Bis(2,6,10-tri-tert-butyl-4,8,12-trioxa-4,8,12,12c-tetrahydro-
dibenzo[cd,mn]pyrenium) tetradecachlorohexamolybdate
;
_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'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.40(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   17.157(3)
_cell_length_b                   11.130(2)
_cell_length_c                   18.456(4)
_cell_measurement_temperature    120(2)
_cell_volume                     3502.3(12)
_computing_cell_refinement       'SAINT Siemens'
_computing_data_collection       'SMART Siemens'
_computing_data_reduction        'SAINT Siemens'
_computing_molecular_graphics    'SHELXTL (Sheldrick)'
_computing_publication_material  'XCIF (Sheldrick)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .948
_diffrn_measured_fraction_theta_max .948
_diffrn_measurement_device_type  'Siemens SMART CCD'
_diffrn_measurement_method       'omega scan, frame data integration'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0271
_diffrn_reflns_av_sigmaI/netI    .0197
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            36072
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    1.624
_exptl_absorpt_correction_T_max  .886
_exptl_absorpt_correction_T_min  .704
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.877
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          .28
_exptl_crystal_size_mid          .20
_exptl_crystal_size_min          .20
_refine_diff_density_max         .434
_refine_diff_density_min         -1.313
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     397
_refine_ls_number_reflns         7149
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.097
_refine_ls_R_factor_all          .0294
_refine_ls_R_factor_gt           .0234
_refine_ls_shift/su_max          .005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc w=1/[\s^2^(Fo^2^)+(0.0303P)^2^+1.6569P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_ref         .0582
_reflns_number_gt                6258
_reflns_number_total             7149
_reflns_threshold_expression     >2sigma(I)
_[local]_cod_data_source_file    os0007.cif
_[local]_cod_data_source_block   12
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_cod_original_cell_volume        3502.4(12)
_cod_database_code               2003087
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_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_type_symbol
Mo1 .950784(10) .876155(17) .043899(10) .01156(5) Uani d 1 Mo
Mo2 1.014830(10) 1.079316(17) .088032(10) .01214(5) Uani d 1 Mo
Mo3 1.095215(10) .923207(17) .021136(10) .01187(5) Uani d 1 Mo
Cl1 .88433(3) .71653(5) .10371(3) .02044(12) Uani d 1 Cl
Cl2 1.03377(4) 1.17836(6) .20545(3) .02654(14) Uani d 1 Cl
Cl3 1.22017(3) .81908(5) .04631(3) .02215(13) Uani d 1 Cl
Cl4 .87735(3) 1.03036(5) .10448(3) .01702(12) Uani d 1 Cl
Cl5 1.15006(3) 1.12096(5) .06237(3) .01617(11) Uani d 1 Cl
Cl6 1.02882(3) .73467(5) -.02202(3) .01627(11) Uani d 1 Cl
Cl7 1.05821(3) .88635(5) .14517(3) .01713(11) Uani d 1 Cl
O1 .45707(8) .82772(14) -.15806(8) .0135(3) Uani d 1 O
O2 .31766(8) 1.08819(14) -.00779(8) .0139(3) Uani d 1 O
O3 .49862(8) .79292(14) .10404(8) .0143(3) Uani d 1 O
C1 .42274(12) .90108(19) -.02062(12) .0116(4) Uani d 1 C
C2 .38625(12) .9570(2) -.08306(12) .0126(4) Uani d 1 C
C3 .40530(12) .92167(19) -.15203(12) .0130(4) Uani d 1 C
C4 .37376(12) .9821(2) -.21344(11) .0140(4) Uani d 1 C
H4 .3863 .9595 -.2592 .017 Uiso calc 1 H
C5 .32230(12) 1.0787(2) -.20608(12) .0136(4) Uani d 1 C
C6 .30081(12) 1.1120(2) -.13717(12) .0147(4) Uani d 1 C
H6 .2648 1.1734 -.1331 .018 Uiso calc 1 H
C7 .33425(12) 1.0517(2) -.07596(12) .0132(4) Uani d 1 C
C8 .40717(12) .93901(19) .04778(12) .0121(4) Uani d 1 C
C9 .35416(12) 1.0337(2) .05407(12) .0130(4) Uani d 1 C
C10 .33960(12) 1.07279(19) .12195(12) .0137(4) Uani d 1 C
H10 .3059 1.1371 .1264 .016 Uiso calc 1 H
C11 .37588(12) 1.01525(19) .18422(12) .0128(4) Uani d 1 C
C12 .42924(12) .9201(2) .17862(12) .0137(4) Uani d 1 C
H12 .4534 .8827 .2203 .016 Uiso calc 1 H
C13 .44492(12) .88392(19) .11086(12) .0124(4) Uani d 1 C
C14 .47708(12) .80968(19) -.02700(11) .0125(4) Uani d 1 C
C15 .51501(12) .75612(19) .03610(11) .0123(4) Uani d 1 C
C16 .56837(12) .6654(2) .02997(12) .0138(4) Uani d 1 C
H16 .5941 .6300 .0716 .017 Uiso calc 1 H
C17 .58391(12) .62647(19) -.03938(12) .0134(4) Uani d 1 C
C18 .54567(12) .6798(2) -.10273(12) .0137(4) Uani d 1 C
H18 .5557 .6531 -.1485 .016 Uiso calc 1 H
C19 .49324(12) .7719(2) -.09639(11) .0127(4) Uani d 1 C
C20 .28787(13) 1.1522(2) -.27219(12) .0168(5) Uani d 1 C
C21 .19862(14) 1.1307(2) -.28355(13) .0215(5) Uani d 1 C
H21A .1763 1.1509 -.2397 .032 Uiso calc 1 H
H21B .1885 1.0476 -.2951 .032 Uiso calc 1 H
H21C .1756 1.1800 -.3229 .032 Uiso calc 1 H
C22 .32445(14) 1.1189(2) -.34166(13) .0232(5) Uani d 1 C
H22A .3800 1.1323 -.3341 .035 Uiso calc 1 H
H22B .3018 1.1677 -.3814 .035 Uiso calc 1 H
H22C .3144 1.0357 -.3529 .035 Uiso calc 1 H
C23 .30369(15) 1.2866(2) -.25642(13) .0236(5) Uani d 1 C
H23A .3592 1.3005 -.2491 .035 Uiso calc 1 H
H23B .2807 1.3095 -.2134 .035 Uiso calc 1 H
H23C .2810 1.3336 -.2970 .035 Uiso calc 1 H
C24 .35515(13) 1.0489(2) .26010(12) .0171(5) Uani d 1 C
C25 .30681(14) 1.1646(2) .25967(13) .0229(5) Uani d 1 C
H25A .2602 1.1562 .2261 .034 Uiso calc 1 H
H25B .3374 1.2307 .2450 .034 Uiso calc 1 H
H25C .2925 1.1794 .3077 .034 Uiso calc 1 H
C26 .43001(16) 1.0650(3) .31308(14) .0298(6) Uani d 1 C
H26A .4161 1.0855 .3605 .045 Uiso calc 1 H
H26B .4613 1.1281 .2958 .045 Uiso calc 1 H
H26C .4594 .9914 .3160 .045 Uiso calc 1 H
C27 .30638(18) .9441(3) .28503(16) .0346(7) Uani d 1 C
H27A .2600 .9342 .2514 .052 Uiso calc 1 H
H27B .2918 .9609 .3327 .052 Uiso calc 1 H
H27C .3369 .8716 .2866 .052 Uiso calc 1 H
C28 .64667(12) .5300(2) -.04476(12) .0143(4) Uani d 1 C
C29 .63263(14) .4595(2) -.11678(13) .0203(5) Uani d 1 C
H29A .6328 .5140 -.1571 .031 Uiso calc 1 H
H29B .5828 .4195 -.1195 .031 Uiso calc 1 H
H29C .6735 .4010 -.1187 .031 Uiso calc 1 H
C30 .72640(14) .5947(2) -.03938(14) .0228(5) Uani d 1 C
H30A .7344 .6384 .0057 .034 Uiso calc 1 H
H30B .7270 .6495 -.0795 .034 Uiso calc 1 H
H30C .7675 .5366 -.0410 .034 Uiso calc 1 H
C31 .64836(14) .4411(2) .01860(14) .0219(5) Uani d 1 C
H31A .6552 .4841 .0639 .033 Uiso calc 1 H
H31B .6911 .3860 .0166 .033 Uiso calc 1 H
H31C .5999 .3973 .0150 .033 Uiso calc 1 H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Mo1 .01039(9) .01106(10) .01335(10) -.00042(7) .00189(7) -.00083(7)
Mo2 .01238(9) .01202(10) .01198(10) -.00028(7) .00120(7) -.00290(7)
Mo3 .00936(9) .01110(10) .01507(10) .00076(7) .00105(7) -.00121(7)
Cl1 .0187(3) .0178(3) .0252(3) -.0031(2) .0044(2) .0046(2)
Cl2 .0354(3) .0265(3) .0173(3) -.0032(3) .0011(2) -.0103(2)
Cl3 .0127(2) .0180(3) .0352(3) .0039(2) .0003(2) .0011(2)
Cl4 .0158(3) .0175(3) .0190(3) .0003(2) .0074(2) -.0028(2)
Cl5 .0120(2) .0156(3) .0203(3) -.00195(19) -.0012(2) -.0021(2)
Cl6 .0158(2) .0117(3) .0215(3) .0010(2) .0030(2) -.0031(2)
Cl7 .0182(3) .0174(3) .0150(3) .0000(2) -.0013(2) .0017(2)
O1 .0156(7) .0132(8) .0118(7) .0033(6) .0023(6) .0004(6)
O2 .0133(7) .0150(8) .0137(8) .0036(6) .0032(6) .0012(6)
O3 .0161(7) .0145(8) .0126(7) .0042(6) .0032(6) .0008(6)
C1 .0097(9) .0091(10) .0162(11) -.0030(8) .0027(8) -.0001(8)
C2 .0105(10) .0121(11) .0154(11) -.0002(8) .0021(8) .0020(8)
C3 .0103(10) .0118(11) .0169(11) -.0009(8) .0022(8) .0000(9)
C4 .0139(10) .0162(12) .0121(10) -.0013(9) .0028(8) -.0003(9)
C5 .0114(10) .0131(11) .0161(11) -.0019(8) .0012(8) .0023(9)
C6 .0125(10) .0127(11) .0190(11) .0019(8) .0028(9) .0015(9)
C7 .0110(10) .0143(11) .0144(11) -.0019(8) .0027(8) -.0011(9)
C8 .0112(10) .0113(11) .0143(11) -.0015(8) .0033(8) .0002(8)
C9 .0113(10) .0130(11) .0146(11) -.0015(8) .0016(8) .0016(9)
C10 .0103(10) .0127(11) .0184(11) -.0018(8) .0035(8) -.0027(9)
C11 .0115(10) .0123(11) .0154(11) -.0053(8) .0048(8) -.0032(9)
C12 .0147(10) .0134(11) .0130(11) -.0020(8) .0013(8) .0022(9)
C13 .0115(10) .0091(11) .0171(11) .0007(8) .0034(8) .0016(8)
C14 .0119(10) .0103(10) .0159(11) -.0012(8) .0039(8) -.0013(8)
C15 .0121(10) .0118(11) .0136(10) -.0010(8) .0040(8) -.0012(8)
C16 .0146(10) .0127(11) .0139(10) .0010(8) .0004(8) .0020(9)
C17 .0114(10) .0105(11) .0189(11) -.0021(8) .0042(8) -.0003(9)
C18 .0141(10) .0135(11) .0142(10) -.0017(8) .0043(8) -.0013(9)
C19 .0112(10) .0123(11) .0149(11) -.0013(8) .0034(8) .0027(8)
C20 .0176(11) .0172(12) .0156(11) .0029(9) .0016(9) .0040(9)
C21 .0189(11) .0254(13) .0196(12) .0044(10) -.0012(9) .0028(10)
C22 .0258(13) .0279(14) .0164(12) .0089(10) .0045(10) .0060(10)
C23 .0294(13) .0188(13) .0230(13) .0021(10) .0045(10) .0064(10)
C24 .0198(11) .0175(12) .0148(11) .0011(9) .0057(9) -.0022(9)
C25 .0251(12) .0258(14) .0183(12) .0067(10) .0046(10) -.0060(10)
C26 .0329(14) .0376(16) .0172(12) .0143(12) -.0046(11) -.0106(11)
C27 .0465(17) .0268(15) .0362(16) -.0020(12) .0301(13) .0022(12)
C28 .0131(10) .0135(11) .0163(11) .0019(9) .0023(8) -.0015(9)
C29 .0212(11) .0178(12) .0220(12) .0061(10) .0023(9) -.0040(10)
C30 .0147(11) .0234(13) .0313(14) -.0009(10) .0064(10) -.0058(11)
C31 .0251(12) .0162(12) .0255(13) .0073(10) .0073(10) .0025(10)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl .1484 .1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 .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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
Cl1 Mo1 Cl5 . 3_775 92.72(2)
Cl1 Mo1 Cl4 . . 90.77(3)
Cl5 Mo1 Cl4 3_775 . 90.17(2)
Cl1 Mo1 Cl6 . . 93.72(3)
Cl5 Mo1 Cl6 3_775 . 89.28(2)
Cl4 Mo1 Cl6 . . 175.499(19)
Cl1 Mo1 Cl7 . . 92.17(2)
Cl5 Mo1 Cl7 3_775 . 175.10(2)
Cl4 Mo1 Cl7 . . 90.05(2)
Cl6 Mo1 Cl7 . . 90.13(2)
Cl1 Mo1 Mo2 . . 133.837(19)
Cl5 Mo1 Mo2 3_775 . 118.124(18)
Cl4 Mo1 Mo2 . . 58.250(18)
Cl6 Mo1 Mo2 . . 118.294(19)
Cl7 Mo1 Mo2 . . 58.113(16)
Cl1 Mo1 Mo3 . . 135.900(19)
Cl5 Mo1 Mo3 3_775 . 117.61(2)
Cl4 Mo1 Mo3 . . 118.33(2)
Cl6 Mo1 Mo3 . . 58.21(2)
Cl7 Mo1 Mo3 . . 58.18(2)
Mo2 Mo1 Mo3 . . 60.102(11)
Cl1 Mo1 Mo3 . 3_775 134.185(19)
Cl5 Mo1 Mo3 3_775 3_775 58.324(16)
Cl4 Mo1 Mo3 . 3_775 58.078(19)
Cl6 Mo1 Mo3 . 3_775 118.04(2)
Cl7 Mo1 Mo3 . 3_775 117.925(19)
Mo2 Mo1 Mo3 . 3_775 59.83(2)
Mo3 Mo1 Mo3 . 3_775 89.892(16)
Cl1 Mo1 Mo2 . 3_775 136.404(19)
Cl5 Mo1 Mo2 3_775 3_775 57.89(2)
Cl4 Mo1 Mo2 . 3_775 117.98(2)
Cl6 Mo1 Mo2 . 3_775 58.14(2)
Cl7 Mo1 Mo2 . 3_775 117.88(2)
Mo2 Mo1 Mo2 . 3_775 89.745(14)
Mo3 Mo1 Mo2 . 3_775 59.73(3)
Mo3 Mo1 Mo2 3_775 3_775 59.919(12)
Cl2 Mo2 Cl5 . . 92.93(3)
Cl2 Mo2 Cl7 . . 90.56(3)
Cl5 Mo2 Cl7 . . 90.01(2)
Cl2 Mo2 Cl4 . . 91.44(3)
Cl5 Mo2 Cl4 . . 175.623(19)
Cl7 Mo2 Cl4 . . 90.12(2)
Cl2 Mo2 Cl6 . 3_775 93.60(3)
Cl5 Mo2 Cl6 . 3_775 89.30(2)
Cl7 Mo2 Cl6 . 3_775 175.811(19)
Cl4 Mo2 Cl6 . 3_775 90.25(2)
Cl2 Mo2 Mo3 . 3_775 135.33(2)
Cl5 Mo2 Mo3 . 3_775 118.07(2)
Cl7 Mo2 Mo3 . 3_775 118.618(18)
Cl4 Mo2 Mo3 . 3_775 58.20(2)
Cl6 Mo2 Mo3 3_775 3_775 58.302(17)
Cl2 Mo2 Mo1 . . 133.25(2)
Cl5 Mo2 Mo1 . . 118.477(17)
Cl7 Mo2 Mo1 . . 58.35(2)
Cl4 Mo2 Mo1 . . 58.132(16)
Cl6 Mo2 Mo1 3_775 . 118.57(2)
Mo3 Mo2 Mo1 3_775 . 60.284(11)
Cl2 Mo2 Mo3 . . 134.48(2)
Cl5 Mo2 Mo3 . . 58.40(2)
Cl7 Mo2 Mo3 . . 58.249(18)
Cl4 Mo2 Mo3 . . 118.20(2)
Cl6 Mo2 Mo3 3_775 . 118.05(2)
Mo3 Mo2 Mo3 3_775 . 90.145(15)
Mo1 Mo2 Mo3 . . 60.090(14)
Cl2 Mo2 Mo1 . 3_775 136.49(2)
Cl5 Mo2 Mo1 . 3_775 58.02(3)
Cl7 Mo2 Mo1 . 3_775 118.266(17)
Cl4 Mo2 Mo1 . 3_775 118.25(3)
Cl6 Mo2 Mo1 3_775 3_775 58.037(16)
Mo3 Mo2 Mo1 3_775 3_775 60.061(18)
Mo1 Mo2 Mo1 . 3_775 90.254(15)
Mo3 Mo2 Mo1 . 3_775 60.026(17)
Cl3 Mo3 Cl4 . 3_775 91.30(3)
Cl3 Mo3 Cl6 . . 91.24(3)
Cl4 Mo3 Cl6 3_775 . 90.25(2)
Cl3 Mo3 Cl7 . . 93.20(3)
Cl4 Mo3 Cl7 3_775 . 175.481(19)
Cl6 Mo3 Cl7 . . 90.05(2)
Cl3 Mo3 Cl5 . . 93.90(2)
Cl4 Mo3 Cl5 3_775 . 89.82(2)
Cl6 Mo3 Cl5 . . 174.856(18)
Cl7 Mo3 Cl5 . . 89.48(2)
Cl3 Mo3 Mo2 . 3_775 133.59(2)
Cl4 Mo3 Mo2 3_775 3_775 58.24(2)
Cl6 Mo3 Mo2 . 3_775 58.267(17)
Cl7 Mo3 Mo2 . 3_775 118.36(2)
Cl5 Mo3 Mo2 . 3_775 117.694(17)
Cl3 Mo3 Mo1 . . 134.789(19)
Cl4 Mo3 Mo1 3_775 . 118.43(3)
Cl6 Mo3 Mo1 . . 58.078(16)
Cl7 Mo3 Mo1 . . 58.18(3)
Cl5 Mo3 Mo1 . . 117.576(17)
Mo2 Mo3 Mo1 3_775 . 60.21(2)
Cl3 Mo3 Mo2 . . 136.56(2)
Cl4 Mo3 Mo2 3_775 . 118.04(2)
Cl6 Mo3 Mo2 . . 117.865(19)
Cl7 Mo3 Mo2 . . 58.01(2)
Cl5 Mo3 Mo2 . . 57.785(18)
Mo2 Mo3 Mo2 3_775 . 89.853(15)
Mo1 Mo3 Mo2 . . 59.808(16)
Cl3 Mo3 Mo1 . 3_775 135.07(2)
Cl4 Mo3 Mo1 3_775 3_775 58.001(17)
Cl6 Mo3 Mo1 . 3_775 118.13(2)
Cl7 Mo3 Mo1 . 3_775 118.052(17)
Cl5 Mo3 Mo1 . 3_775 57.84(2)
Mo2 Mo3 Mo1 3_775 3_775 59.883(12)
Mo1 Mo3 Mo1 . 3_775 90.106(16)
Mo2 Mo3 Mo1 . 3_775 60.054(15)
Mo1 Cl4 Mo3 . 3_775 63.92(2)
Mo1 Cl4 Mo2 . . 63.62(2)
Mo3 Cl4 Mo2 3_775 . 63.55(3)
Mo2 Cl5 Mo1 . 3_775 64.10(2)
Mo2 Cl5 Mo3 . . 63.811(16)
Mo1 Cl5 Mo3 3_775 . 63.834(16)
Mo1 Cl6 Mo2 . 3_775 63.826(19)
Mo1 Cl6 Mo3 . . 63.709(19)
Mo2 Cl6 Mo3 3_775 . 63.43(2)
Mo2 Cl7 Mo3 . . 63.744(17)
Mo2 Cl7 Mo1 . . 63.534(17)
Mo3 Cl7 Mo1 . . 63.64(2)
C19 O1 C3 . . 120.45(16)
C9 O2 C7 . . 120.23(17)
C15 O3 C13 . . 120.38(17)
C8 C1 C14 . . 119.9(2)
C8 C1 C2 . . 120.2(2)
C14 C1 C2 . . 119.9(2)
C7 C2 C1 . . 119.4(2)
C7 C2 C3 . . 120.8(2)
C1 C2 C3 . . 119.7(2)
C4 C3 O1 . . 120.01(19)
C4 C3 C2 . . 120.0(2)
O1 C3 C2 . . 120.01(19)
C3 C4 C5 . . 119.2(2)
C4 C5 C6 . . 121.1(2)
C4 C5 C20 . . 121.44(19)
C6 C5 C20 . . 117.42(19)
C7 C6 C5 . . 118.8(2)
O2 C7 C6 . . 119.49(19)
O2 C7 C2 . . 120.41(19)
C6 C7 C2 . . 120.1(2)
C1 C8 C9 . . 119.8(2)
C1 C8 C13 . . 120.2(2)
C9 C8 C13 . . 120.04(19)
C10 C9 O2 . . 120.18(19)
C10 C9 C8 . . 119.8(2)
O2 C9 C8 . . 119.97(19)
C9 C10 C11 . . 119.6(2)
C10 C11 C12 . . 121.06(19)
C10 C11 C24 . . 120.83(19)
C12 C11 C24 . . 118.01(19)
C13 C12 C11 . . 118.9(2)
C12 C13 O3 . . 119.94(19)
C12 C13 C8 . . 120.53(19)
O3 C13 C8 . . 119.53(19)
C1 C14 C15 . . 119.54(19)
C1 C14 C19 . . 119.8(2)
C15 C14 C19 . . 120.62(19)
C16 C15 O3 . . 119.88(19)
C16 C15 C14 . . 119.67(19)
O3 C15 C14 . . 120.44(18)
C15 C16 C17 . . 119.8(2)
C16 C17 C18 . . 120.6(2)
C16 C17 C28 . . 118.79(19)
C18 C17 C28 . . 120.54(19)
C19 C18 C17 . . 119.5(2)
C18 C19 O1 . . 120.16(19)
C18 C19 C14 . . 119.8(2)
O1 C19 C14 . . 120.00(19)
C5 C20 C22 . . 112.26(18)
C5 C20 C21 . . 108.31(18)
C22 C20 C21 . . 109.96(19)
C5 C20 C23 . . 108.90(19)
C22 C20 C23 . . 108.21(19)
C21 C20 C23 . . 109.15(19)
C11 C24 C25 . . 112.46(19)
C11 C24 C26 . . 110.38(18)
C25 C24 C26 . . 108.61(19)
C11 C24 C27 . . 106.19(19)
C25 C24 C27 . . 109.1(2)
C26 C24 C27 . . 110.1(2)
C31 C28 C17 . . 110.95(18)
C31 C28 C30 . . 108.21(19)
C17 C28 C30 . . 107.06(18)
C31 C28 C29 . . 108.57(19)
C17 C28 C29 . . 111.69(18)
C30 C28 C29 . . 110.29(19)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Mo1 Cl1 . 2.4404(7)
Mo1 Cl5 3_775 2.4667(10)
Mo1 Cl4 . 2.4692(7)
Mo1 Cl6 . 2.4729(7)
Mo1 Cl7 . 2.4770(10)
Mo1 Mo2 . 2.6047(5)
Mo1 Mo3 . 2.6121(6)
Mo1 Mo3 3_775 2.6152(5)
Mo1 Mo2 3_775 2.6159(6)
Mo2 Cl2 . 2.4207(7)
Mo2 Cl5 . 2.4631(8)
Mo2 Cl7 . 2.4705(7)
Mo2 Cl4 . 2.4724(7)
Mo2 Cl6 3_775 2.4756(7)
Mo2 Mo3 3_775 2.6033(9)
Mo2 Mo3 . 2.6124(5)
Mo2 Mo1 3_775 2.6159(6)
Mo3 Cl3 . 2.4358(7)
Mo3 Cl4 3_775 2.4712(7)
Mo3 Cl6 . 2.4765(7)
Mo3 Cl7 . 2.4770(8)
Mo3 Cl5 . 2.4797(7)
Mo3 Mo2 3_775 2.6032(9)
Mo3 Mo1 3_775 2.6152(5)
Cl4 Mo3 3_775 2.4713(7)
Cl5 Mo1 3_775 2.4668(10)
Cl6 Mo2 3_775 2.4755(7)
O1 C19 . 1.382(3)
O1 C3 . 1.385(3)
O2 C9 . 1.380(3)
O2 C7 . 1.382(3)
O3 C15 . 1.377(2)
O3 C13 . 1.384(2)
C1 C8 . 1.385(3)
C1 C14 . 1.394(3)
C1 C2 . 1.395(3)
C2 C7 . 1.396(3)
C2 C3 . 1.405(3)
C3 C4 . 1.376(3)
C4 C5 . 1.407(3)
C5 C6 . 1.413(3)
C5 C20 . 1.532(3)
C6 C7 . 1.383(3)
C8 C9 . 1.405(3)
C8 C13 . 1.408(3)
C9 C10 . 1.375(3)
C10 C11 . 1.400(3)
C11 C12 . 1.411(3)
C11 C24 . 1.529(3)
C12 C13 . 1.369(3)
C14 C15 . 1.402(3)
C14 C19 . 1.405(3)
C15 C16 . 1.376(3)
C16 C17 . 1.405(3)
C17 C18 . 1.407(3)
C17 C28 . 1.532(3)
C18 C19 . 1.377(3)
C20 C22 . 1.535(3)
C20 C21 . 1.541(3)
C20 C23 . 1.542(3)
C24 C25 . 1.532(3)
C24 C26 . 1.536(3)
C24 C27 . 1.535(3)
C28 C31 . 1.530(3)
C28 C30 . 1.540(3)
C28 C29 . 1.539(3)