#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/64/2006450.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_2006450
loop_
_publ_author_name
'George, T. Adrian'
'DeBord, Jeffrey R. D.'
'Heier, Kevin'
'Tisdale, Robert C.'
'Davies, Marcia C.'
'Haas, Eric J.'
'Ross II, Charles R.'
'Stezowski, John J.'
_publ_section_title
;
 [Mo(C₂₅H₂₂P₂)(C₃₄H₃₃P₃)(CO)]
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1251
_journal_page_last               1254
_journal_paper_doi               10.1107/S0108270196015806
_journal_volume                  53
_journal_year                    1997
_chemical_formula_analytical     'C60 H55 Mo O P5'
_chemical_formula_iupac          '[Mo (C O) (C25 H22 P2) (C34 H33 P3)]'
_chemical_formula_sum            'C60 H55 Mo O P5'
_chemical_formula_weight         1042.83
_chemical_name_common
;
[Mo(CO)(dpepp)(dppm)] (dppm = Ph₂PCH₂PPh₂,
dpepp = Ph₂PCH₂CH₂P(Ph)CH₂CH₂PPh₂)
;
_chemical_name_systematic
;
 carbonyl[bis[2-(diphenylphosphino)ethyl)]phenylphosphine-
P,P',P''][methylenebis(diphenylphosphino)- P,P']molybdenum(0)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           SHELXL
_cell_angle_alpha                104.37(3)
_cell_angle_beta                 100.67(3)
_cell_angle_gamma                100.80(3)
_cell_formula_units_Z            2
_cell_length_a                   12.108(2)
_cell_length_b                   12.155(2)
_cell_length_c                   18.884(4)
_cell_measurement_reflns_used    22
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      11.5
_cell_volume                     2565.0(10)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1992)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'INSIGHTII (Biosym, 1995)'
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXTL (Sheldrick, 1994)'
_computing_structure_solution    'XS (Siemens, 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Siemens P4 diffractometer'
_diffrn_measurement_method       'θ-2θ 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  0.031
_diffrn_reflns_av_sigmaI/netI    0.0715
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            16658
_diffrn_reflns_theta_max         30.0
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        <3
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.453
_exptl_absorpt_correction_T_max  0.90
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   'analytical, face-indexed'
_exptl_crystal_colour            Scarlet
_exptl_crystal_density_diffrn    1.350
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prismatic-equant
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.101
_refine_diff_density_min         -0.685
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.02
_refine_ls_goodness_of_fit_obs   1.05
_refine_ls_hydrogen_treatment    'H-atoms riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     607
_refine_ls_number_reflns         14704
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.02
_refine_ls_restrained_S_obs      1.05
_refine_ls_R_factor_all          0.0821
_refine_ls_R_factor_obs          .051
_refine_ls_shift/esd_max         0.014
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.0588P)²+1.0670P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.134
_refine_ls_wR_factor_obs         .116
_reflns_number_observed          10695
_reflns_number_total             14709
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            bk1241.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (18 times).

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2565.0(9)
_cod_database_code               2006450
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_group
_atom_site_type_symbol
Mo1 .82354(2) .60815(2) .251000(10) .02480(7) Uani d . 1 . Mo
P1 .73779(6) .61539(6) .36208(4) .02737(14) Uani d . 1 . P
P2 .93907(6) .53989(6) .34655(4) .02805(15) Uani d . 1 . P
P3 .93351(7) .57956(7) .15581(4) .0328(2) Uani d . 1 . P
P4A .6920(2) .6952(2) .18062(15) .0324(4) Uani d P .901(10) 1 P
P4B .680(2) .697(2) .2010(10) .038(4) Uani d P .099(10) 2 P
P5 .68881(7) .42950(6) .15462(4) .0334(2) Uani d . 1 . P
C11 .7436(3) .7525(2) .4342(2) .0322(6) Uani d . 1 . C
C12 .8487(3) .8340(3) .4638(2) .0496(9) Uani d . 1 . C
H12 .9131 .8198 .4462 .060 Uiso calc R 1 . H
C13 .8593(4) .9376(3) .5197(2) .0602(11) Uani d . 1 . C
H13 .9307 .9917 .5390 .072 Uiso calc R 1 . H
C14 .7663(4) .9604(3) .5465(2) .0625(11) Uani d . 1 . C
H14 .7736 1.0298 .5836 .075 Uiso calc R 1 . H
C15 .6620(4) .8795(4) .5179(3) .0721(13) Uani d . 1 . C
H15 .5982 .8940 .5361 .087 Uiso calc R 1 . H
C16 .6497(3) .7758(3) .4620(2) .0559(10) Uani d . 1 . C
H16 .5781 .7219 .4432 .067 Uiso calc R 1 . H
C21 .5986(3) .5263(3) .3638(2) .0358(6) Uani d . 1 . C
C22 .4975(3) .5359(3) .3202(2) .0499(8) Uani d . 1 . C
H22 .5019 .5867 .2906 .060 Uiso calc R 1 . H
C23 .3901(3) .4712(4) .3196(3) .0681(13) Uani d . 1 . C
H23 .3233 .4809 .2910 .082 Uiso calc R 1 . H
C24 .3820(5) .3949(5) .3599(4) .097(2) Uani d . 1 . C
H24 .3099 .3489 .3574 .117 Uiso calc R 1 . H
C25 .4796(5) .3850(6) .4045(4) .110(2) Uani d . 1 . C
H25 .4737 .3333 .4334 .132 Uiso calc R 1 . H
C26 .5869(4) .4509(4) .4072(3) .0736(14) Uani d . 1 . C
H26 .6526 .4443 .4388 .088 Uiso calc R 1 . H
C31 1.0850(3) .6288(3) .3997(2) .0322(6) Uani d . 1 . C
C32 1.1186(3) .6725(3) .4774(2) .0468(8) Uani d . 1 . C
H32 1.0652 .6589 .5058 .056 Uiso calc R 1 . H
C33 1.2313(4) .7366(4) .5134(2) .0619(11) Uani d . 1 . C
H33 1.2531 .7648 .5657 .074 Uiso calc R 1 . H
C34 1.3097(3) .7584(4) .4729(3) .0621(11) Uani d . 1 . C
H34 1.3846 .8025 .4975 .075 Uiso calc R 1 . H
C35 1.2791(3) .7158(4) .3962(2) .0578(10) Uani d . 1 . C
H35 1.3336 .7295 .3686 .069 Uiso calc R 1 . H
C36 1.1663(3) .6520(3) .3592(2) .0447(8) Uani d . 1 . C
H36 1.1454 .6248 .3068 .054 Uiso calc R 1 . H
C41 .9594(3) .3916(3) .3427(2) .0335(6) Uani d . 1 . C
C42 1.0633(3) .3674(3) .3711(2) .0389(7) Uani d . 1 . C
H42 1.1292 .4285 .3935 .047 Uiso calc R 1 . H
C43 1.0702(4) .2531(3) .3665(2) .0533(9) Uani d . 1 . C
H43 1.1403 .2382 .3861 .064 Uiso calc R 1 . H
C44 .9735(4) .1621(3) .3331(3) .0626(11) Uani d . 1 . C
H44 .9779 .0857 .3305 .075 Uiso calc R 1 . H
C45 .8701(4) .1843(3) .3035(3) .0666(12) Uani d . 1 . C
H45 .8050 .1225 .2799 .080 Uiso calc R 1 . H
C46 .8626(3) .2981(3) .3087(2) .0497(8) Uani d . 1 . C
H46 .7921 .3123 .2892 .060 Uiso calc R 1 . H
C51 1.0184(3) .7032(3) .1338(2) .0408(7) Uani d . 1 . C
C52 1.0990(3) .7904(3) .1925(2) .0509(9) Uani d . 1 . C
H52 1.1078 .7853 .2415 .061 Uiso calc R 1 . H
C53 1.1668(4) .8850(4) .1789(3) .0676(12) Uani d . 1 . C
H53 1.2193 .9434 .2188 .081 Uiso calc R 1 . H
C54 1.1563(5) .8925(5) .1071(3) .083(2) Uani d . 1 . C
H54 1.2024 .9553 .0979 .100 Uiso calc R 1 . H
C55 1.0772(5) .8065(4) .0482(3) .0770(15) Uani d . 1 . C
H55 1.0700 .8115 -.0007 .092 Uiso calc R 1 . H
C56 1.0086(4) .7133(4) .0613(2) .0561(10) Uani d . 1 . C
H56 .9551 .6563 .0211 .067 Uiso calc R 1 . H
C61 1.0386(3) .4854(3) .1544(2) .0401(7) Uani d . 1 . C
C62 1.1423(3) .5091(4) .1323(2) .0514(9) Uani d . 1 . C
H62 1.1650 .5787 .1208 .062 Uiso calc R 1 . H
C63 1.2114(4) .4305(5) .1273(2) .0685(12) Uani d . 1 . C
H63 1.2796 .4475 .1118 .082 Uiso calc R 1 . H
C64 1.1809(5) .3276(5) .1449(3) .0743(14) Uani d . 1 . C
H64 1.2275 .2747 .1409 .089 Uiso calc R 1 . H
C65 1.0809(5) .3041(4) .1685(2) .0698(13) Uani d . 1 . C
H65 1.0607 .2356 .1818 .084 Uiso calc R 1 . H
C66 1.0095(4) .3811(3) .1729(2) .0537(9) Uani d . 1 . C
H66 .9414 .3631 .1883 .064 Uiso calc R 1 . H
C71 .6075(3) .7835(3) .2338(2) .0475(8) Uani d . 1 . C
C72 .6691(4) .8784(3) .2948(2) .0584(10) Uani d . 1 . C
H72 .7497 .8966 .3067 .070 Uiso calc R 1 . H
C73 .6125(6) .9468(5) .3385(3) .086(2) Uani d . 1 . C
H73 .6539 1.0111 .3792 .104 Uiso calc R 1 . H
C74 .4904(6) .9160(6) .3195(4) .092(2) Uani d . 1 . C
H74 .4507 .9609 .3478 .110 Uiso calc R 1 . H
C75 .4302(5) .8220(6) .2608(4) .096(2) Uani d . 1 . C
H75 .3496 .8017 .2497 .115 Uiso calc R 1 . H
C76 .4874(4) .7572(5) .2180(3) .0725(13) Uani d . 1 . C
H76 .4449 .6938 .1771 .087 Uiso calc R 1 . H
C81 .7406(4) .7974(3) .1295(2) .0452(8) Uani d . 1 . C
C82 .6804(5) .7936(4) .0583(2) .0737(14) Uani d . 1 . C
H82 .6102 .7388 .0349 .088 Uiso calc R 1 . H
C83 .7254(7) .8719(6) .0218(3) .099(2) Uani d . 1 . C
H83 .6855 .8668 -.0264 .118 Uiso calc R 1 . H
C84 .8256(7) .9550(5) .0548(4) .099(2) Uani d . 1 . C
H84 .8541 1.0067 .0297 .119 Uiso calc R 1 . H
C85 .8837(5) .9617(4) .1246(3) .082(2) Uani d . 1 . C
H85 .9521 1.0193 .1481 .099 Uiso calc R 1 . H
C86 .8424(3) .8837(2) .1618(2) .0598(10) Uani d . 1 . C
H86 .8844 .8896 .2097 .072 Uiso calc R 1 . H
C91A .6207(3) .2822(2) .1619(2) .043(4) Uiso d PRD .542(9) 1 C
C92A .5279(3) .2757(2) .1963(2) .052(2) Uiso d PRD .542(9) 1 C
H92A .5043 .3429 .2162 .063 Uiso calc PR .542(9) 1 H
C93A .4713(5) .1679(4) .2007(4) .063(2) Uiso d PD .542(9) 1 C
H93A .4107 .1633 .2246 .076 Uiso calc PR .542(9) 1 H
C94A .5047(8) .0675(4) .1696(6) .068(5) Uiso d PD .542(9) 1 C
H94A .4628 -.0052 .1692 .081 Uiso calc PR .542(9) 1 H
C95A .6013(6) .0750(4) .1388(5) .067(2) Uiso d PD .542(9) 1 C
H95A .6283 .0088 .1224 .080 Uiso calc PR .542(9) 1 H
C96A .6567(6) .1825(4) .1330(4) .053(2) Uiso d PD .542(9) 1 C
H96A .7179 .1872 .1097 .064 Uiso calc PR .542(9) 1 H
C91B .6205(6) .2806(5) .1556(4) .035(4) Uiso d PD .458(9) 2 C
C92B .5700(6) .2728(5) .2153(4) .047(2) Uiso d PD .458(9) 2 C
H92B .5719 .3408 .2519 .057 Uiso calc PR .458(9) 2 H
C93B .5167(8) .1645(6) .2208(4) .057(2) Uiso d PD .458(9) 2 C
H93B .4801 .1603 .2596 .068 Uiso calc PR .458(9) 2 H
C94B .5190(10) .0626(5) .1680(7) .089(7) Uiso d PD .458(9) 2 C
H94B .493 -.0101 .1749 .107 Uiso calc PR .458(9) 2 H
C95B .5600(10) .0701(5) .1049(5) .074(3) Uiso d PD .458(9) 2 C
H95B .548 .0031 .0649 .089 Uiso calc PR .458(9) 2 H
C96B .6187(9) .1780(6) .1016(5) .062(3) Uiso d PD .458(9) 2 C
H96B .6567 .1816 .0634 .074 Uiso calc PR .458(9) 2 H
C2 .8470(3) .5570(3) .4144(2) .0407(7) Uani d . 1 . C
H2A .8889 .6122 .4628 .061 Uiso calc R 1 . H
H2B .8128 .4827 .4213 .061 Uiso calc R 1 . H
C3 .8329(3) .4959(3) .0627(2) .0449(8) Uani d . 1 . C
H3A .7907 .5471 .0435 .067 Uiso calc R 1 . H
H3B .8771 .4678 .0272 .067 Uiso calc R 1 . H
C4 .7470(3) .3917(3) .0698(2) .0504(9) Uani d . 1 . C
H4A .7853 .3289 .0719 .076 Uiso calc R 1 . H
H4B .6830 .3632 .0252 .076 Uiso calc R 1 . H
C5A .5805(4) .5830(3) .1014(2) .0479(13) Uani d P .901(10) 1 C
H5A1 .5101 .6100 .0930 .072 Uiso calc PR .901(10) 1 H
H5A2 .6082 .5729 .0557 .072 Uiso calc PR .901(10) 1 H
C5B .542(2) .589(2) .144(2) .027(7) Uiso d P .099(10) 2 C
H5B1 .485 .590 .175 .041 Uiso calc PR .099(10) 2 H
H5B2 .512 .614 .101 .041 Uiso calc PR .099(10) 2 H
C6 .5540(3) .4680(3) .1176(2) .0528(9) Uani d . 1 . C
H6A .5098 .4076 .0718 .079 Uiso calc R 1 1 H
H6B .5071 .4724 .1542 .079 Uiso calc R 1 1 H
C1 .9233(3) .7635(3) .3020(2) .0347(6) Uani d . 1 . C
O1 .9836(2) .8579(2) .33080(10) .0546(7) Uani d . 1 . O
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'
O O 0.0106 0.0060 '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'
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_publ_flag
C1 Mo1 P4B 88.7(6) y
C1 Mo1 P3 90.99(10) y
P4B Mo1 P3 103.3(6) y
C1 Mo1 P4A 89.15(11) y
P3 Mo1 P4A 93.01(7) y
C1 Mo1 P2 86.99(9) y
P4B Mo1 P2 156.9(6) y
P3 Mo1 P2 99.47(3) y
P4A Mo1 P2 166.99(6) y
C1 Mo1 P1 90.11(9) y
P4B Mo1 P1 88.8(6) y
P3 Mo1 P1 167.82(3) y
P4A Mo1 P1 99.14(7) y
P2 Mo1 P1 68.47(3) y
C1 Mo1 P5 164.16(9) y
P4B Mo1 P5 81.0(6) y
P3 Mo1 P5 79.87(4) y
P4A Mo1 P5 78.54(6) y
P2 Mo1 P5 107.15(4) y
P1 Mo1 P5 101.57(4) y
C21 P1 C11 99.50(14) ?
C21 P1 C2 103.8(2) ?
C11 P1 C2 101.12(15) ?
C21 P1 Mo1 127.10(10) ?
C11 P1 Mo1 124.06(10) ?
C2 P1 Mo1 96.20(10) y
C31 P2 C2 105.52(15) ?
C31 P2 C41 100.02(14) ?
C2 P2 C41 100.50(15) ?
C31 P2 Mo1 119.56(10) ?
C2 P2 Mo1 97.07(10) y
C41 P2 Mo1 130.03(10) ?
C51 P3 C3 102.2(2) ?
C51 P3 C61 99.1(2) ?
C3 P3 C61 97.6(2) ?
C51 P3 Mo1 122.05(11) ?
C3 P3 Mo1 109.26(11) y
C61 P3 Mo1 122.46(10) ?
C81 P4A C71 97.8(2) ?
C81 P4A C5A 98.8(2) ?
C71 P4A C5A 104.5(2) ?
C81 P4A Mo1 123.0(2) ?
C71 P4A Mo1 117.3(2) ?
C5A P4A Mo1 112.3(2) y
C71 P4B C5B 88.9(15) ?
C71 P4B C81 94.2(11) ?
C5B P4B C81 106.9(12) ?
C71 P4B Mo1 136.9(13) ?
C5B P4B Mo1 113.6(14) y
C81 P4B Mo1 111.8(12) ?
C6 P5 C91B 96.9(3) ?
C6 P5 C4 102.4(2) y
C91B P5 C4 99.7(2) ?
C6 P5 C91A 97.6(2) ?
C4 P5 C91A 102.8(2) ?
C6 P5 Mo1 108.53(11) ?
C91B P5 Mo1 134.9(2) ?
C4 P5 Mo1 109.99(12) y
C91A P5 Mo1 131.67(12) ?
C12 C11 C16 118.3(3) ?
C12 C11 P1 117.9(2) ?
C16 C11 P1 123.7(2) ?
C11 C12 C13 120.6(3) ?
C14 C13 C12 120.8(4) ?
C13 C14 C15 118.8(3) ?
C14 C15 C16 121.1(4) ?
C11 C16 C15 120.3(4) ?
C26 C21 C22 116.9(3) ?
C26 C21 P1 124.2(3) ?
C22 C21 P1 118.9(3) ?
C23 C22 C21 121.3(4) ?
C24 C23 C22 120.4(5) ?
C23 C24 C25 119.7(5) ?
C24 C25 C26 120.6(5) ?
C25 C26 C21 121.0(5) ?
C32 C31 C36 118.2(3) ?
C32 C31 P2 124.1(2) ?
C36 C31 P2 117.7(2) ?
C31 C32 C33 120.5(3) ?
C34 C33 C32 120.5(4) ?
C33 C34 C35 120.2(4) ?
C34 C35 C36 120.1(4) ?
C31 C36 C35 120.5(3) ?
C42 C41 C46 118.2(3) ?
C42 C41 P2 124.9(2) ?
C46 C41 P2 117.0(2) ?
C41 C42 C43 120.9(3) ?
C44 C43 C42 120.1(4) ?
C43 C44 C45 119.9(4) ?
C44 C45 C46 120.2(4) ?
C45 C46 C41 120.8(4) ?
C52 C51 C56 117.9(3) ?
C52 C51 P3 118.4(2) ?
C56 C51 P3 123.6(3) ?
C51 C52 C53 120.8(3) ?
C54 C53 C52 120.2(4) ?
C53 C54 C55 119.6(4) ?
C56 C55 C54 120.6(4) ?
C55 C56 C51 120.8(4) ?
C66 C61 C62 117.5(3) ?
C66 C61 P3 118.1(3) ?
C62 C61 P3 124.3(3) ?
C63 C62 C61 120.9(4) ?
C64 C63 C62 120.9(4) ?
C65 C64 C63 119.1(4) ?
C64 C65 C66 120.8(4) ?
C65 C66 C61 120.8(4) ?
C72 C71 C76 118.3(4) ?
C72 C71 P4B 115.3(9) ?
C76 C71 P4B 124.5(9) ?
C72 C71 P4A 117.4(3) ?
C76 C71 P4A 124.2(4) ?
C71 C72 C73 121.0(5) ?
C72 C73 C74 118.0(5) ?
C75 C74 C73 121.0(5) ?
C74 C75 C76 120.0(6) ?
C75 C76 C71 121.6(6) ?
C86 C81 C82 116.7(4) ?
C86 C81 P4A 119.7(3) ?
C82 C81 P4A 123.6(3) ?
C86 C81 P4B 116.1(7) ?
C82 C81 P4B 126.6(7) ?
C81 C82 C83 120.1(5) ?
C84 C83 C82 121.7(5) ?
C85 C84 C83 119.0(5) ?
C84 C85 C86 120.7(5) ?
C81 C86 C85 121.7(4) ?
C96A C91A C92A 120.4(2) ?
C96A C91A P5 122.6(3) ?
C92A C91A P5 116.97(11) ?
C93A C92A C91A 119.5(2) ?
C94A C93A C92A 120.2(3) ?
C93A C94A C95A 120.1(3) ?
C96A C95A C94A 119.5(3) ?
C91A C96A C95A 120.1(3) ?
C92B C91B C96B 119.1(3) ?
C92B C91B P5 116.7(4) ?
C96B C91B P5 124.2(4) ?
C93B C92B C91B 120.9(3) ?
C92B C93B C94B 119.5(3) ?
C95B C94B C93B 119.6(4) ?
C94B C95B C96B 120.0(4) ?
C95B C96B C91B 119.9(3) ?
P2 C2 P1 98.24(15) y
C4 C3 P3 110.7(2) y
C3 C4 P5 112.8(2) y
C6 C5A P4A 111.4(3) y
C6 C5B P4B 113.6(18) y
C5B C6 P5 120.2(11) y
C5A C6 P5 110.7(3) y
O1 C1 Mo1 178.1(3) y
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Mo1 C1 . 1.940(3) y
Mo1 P4B . 2.37(3) y
Mo1 P3 . 2.4237(10) y
Mo1 P4A . 2.442(3) y
Mo1 P2 . 2.4788(10) y
Mo1 P1 . 2.4970(9) y
Mo1 P5 . 2.5100(15) y
P1 C21 . 1.835(3) ?
P1 C11 . 1.853(3) ?
P1 C2 . 1.856(3) y
P2 C31 . 1.840(3) ?
P2 C2 . 1.847(3) y
P2 C41 . 1.850(3) ?
P3 C51 . 1.838(3) ?
P3 C3 . 1.861(3) y
P3 C61 . 1.863(3) ?
P4A C81 . 1.831(4) ?
P4A C71 . 1.862(4) ?
P4A C5A . 1.863(4) y
P4B C71 . 1.58(3) ?
P4B C5B . 1.87(4) y
P4B C81 . 2.18(2) ?
P5 C6 . 1.844(4) y
P5 C91B . 1.849(5) ?
P5 C4 . 1.857(4) y
P5 C91A . 1.875(3) ?
C11 C12 . 1.379(4) ?
C11 C16 . 1.384(5) ?
C12 C13 . 1.395(5) ?
C13 C14 . 1.364(6) ?
C14 C15 . 1.368(6) ?
C15 C16 . 1.392(5) ?
C21 C26 . 1.379(5) ?
C21 C22 . 1.384(5) ?
C22 C23 . 1.384(5) ?
C23 C24 . 1.340(8) ?
C24 C25 . 1.363(8) ?
C25 C26 . 1.378(6) ?
C31 C32 . 1.383(4) ?
C31 C36 . 1.384(4) ?
C32 C33 . 1.388(5) ?
C33 C34 . 1.352(6) ?
C34 C35 . 1.364(6) ?
C35 C36 . 1.391(5) ?
C41 C42 . 1.387(4) ?
C41 C46 . 1.392(5) ?
C42 C43 . 1.389(5) ?
C43 C44 . 1.374(6) ?
C44 C45 . 1.376(6) ?
C45 C46 . 1.384(5) ?
C51 C52 . 1.390(5) ?
C51 C56 . 1.390(5) ?
C52 C53 . 1.391(5) ?
C53 C54 . 1.366(6) ?
C54 C55 . 1.378(7) ?
C55 C56 . 1.377(6) ?
C61 C66 . 1.397(5) ?
C61 C62 . 1.397(5) ?
C62 C63 . 1.381(6) ?
C63 C64 . 1.375(7) ?
C64 C65 . 1.372(7) ?
C65 C66 . 1.386(6) ?
C71 C72 . 1.384(6) ?
C71 C76 . 1.387(6) ?
C72 C73 . 1.388(6) ?
C73 C74 . 1.408(9) ?
C74 C75 . 1.351(9) ?
C75 C76 . 1.360(8) ?
C81 C86 . 1.383(5) ?
C81 C82 . 1.392(5) ?
C82 C83 . 1.395(7) ?
C83 C84 . 1.352(9) ?
C84 C85 . 1.349(8) ?
C85 C86 . 1.388(5) ?
C91A C96A . 1.384(3) ?
C91A C92A . 1.40 ?
C92A C93A . 1.390(4) ?
C93A C94A . 1.385(4) ?
C94A C95A . 1.397(4) ?
C95A C96A . 1.392(4) ?
C91B C92B . 1.393(4) ?
C91B C96B . 1.394(4) ?
C92B C93B . 1.391(4) ?
C93B C94B . 1.392(4) ?
C94B C95B . 1.390(4) ?
C95B C96B . 1.393(4) ?
C3 C4 . 1.531(5) y
C5A C6 . 1.493(5) y
C5B C6 . 1.48(3) y
C1 O1 . 1.172(4) y
