#------------------------------------------------------------------------------
#$Date: 2017-03-02 19:20:33 +0200 (Thu, 02 Mar 2017) $
#$Revision: 192782 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/86/4308649.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_4308649
loop_
_publ_author_name
'Wolfgang Petz'
'Christian Kutschera'
'Maya Heitbaum'
'Gernot Frenking'
'Ralf Tonner'
'Bernhard Neumüller'
_publ_contact_author
;
        Gernot Frenking
        Fachbereich Chemie
        Universität Marburg
        Hans-Meerwein-Strasse
        35032 Marburg
        Germany
;
_publ_contact_author_email       frenking@chemie.uni-marburg.de
_publ_contact_author_fax         'int. 6421-28-25566'
_publ_contact_author_phone       'int. 6421-28-25563'
_publ_section_title
;
Experimental and Theoretical Studies of Carbodiphosphorane-CX2 Adducts
with Unusual Bonding Situations: Preparation, Crystal Structures, and
Bonding Analyses of S2CC(PPh3)2, O2CC(PPh3)2, and [(CO)4MS2CC(PPh3)2] (M =
Cr, Mo, W)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1263
_journal_page_last               1274
_journal_paper_doi               10.1021/ic048397l
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         '[Mo(CO)~4~{S~2~CC(PPh~3~)~2~}]^.^2THF'
_chemical_formula_sum            'C50 H46 Mo O6 P2 S2'
_chemical_formula_weight         964.87
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.82(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.528(1)
_cell_length_b                   22.294(2)
_cell_length_c                   20.505(2)
_cell_measurement_reflns_used    15000
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      26.32
_cell_measurement_theta_min      1.37
_cell_volume                     4692.8(8)
_computing_cell_refinement       'IPDS II (Stoe)'
_computing_data_collection       'IPDS II (Stoe)'
_computing_data_reduction        'IPDS II (Stoe)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1996)'
_computing_publication_material
'SHELXL-97 (Sheldrick, 1997), PLATON-98 (Spek, 1998)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'IPDS II (Stoe)'
_diffrn_measurement_method       'IPDS II (Stoe)'
_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  0.1192
_diffrn_reflns_av_sigmaI/netI    0.1204
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            33835
_diffrn_reflns_theta_full        26.32
_diffrn_reflns_theta_max         26.32
_diffrn_reflns_theta_min         1.37
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.484
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type   numerical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.366
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             1992
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.498
_refine_diff_density_min         -0.512
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.919
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     516
_refine_ls_number_reflns         9433
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.919
_refine_ls_R_factor_all          0.1339
_refine_ls_R_factor_gt           0.0580
_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)+(0.0437P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1231
_reflns_number_gt                4932
_reflns_number_total             9433
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048397lsi20041124_051054_4.cif
_cod_data_source_block           pe39
_cod_depositor_comments
;
The following automatic conversions were performed:
data name '_publ_contact_autor' replaced with '_publ_contact_author'
as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 4998 2017-03-02 13:24:31Z antanas 
;
_cod_database_code               4308649
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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
Mo1 Mo 0.17444(5) 0.37280(2) 0.16597(2) 0.04061(12) Uani 1 1 d . . .
S1 S -0.06707(13) 0.34600(6) 0.12873(6) 0.0421(3) Uani 1 1 d . . .
S2 S 0.10950(13) 0.34272(6) 0.04011(6) 0.0415(3) Uani 1 1 d . . .
C1 C -0.1511(5) 0.3122(2) -0.0033(2) 0.0367(11) Uani 1 1 d . . .
C2 C -0.0454(5) 0.3320(2) 0.0503(2) 0.0378(11) Uani 1 1 d . . .
C3 C 0.1796(6) 0.3872(3) 0.2598(3) 0.0571(16) Uani 1 1 d . . .
O3 O 0.1831(5) 0.3927(2) 0.3171(2) 0.0852(16) Uani 1 1 d . . .
C4 C 0.3572(6) 0.3934(3) 0.1792(3) 0.0548(15) Uani 1 1 d . . .
O4 O 0.4671(4) 0.4091(2) 0.1885(2) 0.0839(15) Uani 1 1 d . . .
C5 C 0.2182(5) 0.2861(3) 0.1888(3) 0.0494(14) Uani 1 1 d . . .
O5 O 0.2466(4) 0.2368(2) 0.2020(2) 0.0688(12) Uani 1 1 d . . .
C6 C 0.1398(6) 0.4601(3) 0.1447(3) 0.0591(16) Uani 1 1 d . . .
O6 O 0.1301(6) 0.5113(2) 0.1348(3) 0.101(2) Uani 1 1 d . . .
P1 P -0.30814(13) 0.33686(6) 0.00005(7) 0.0382(3) Uani 1 1 d . . .
C7 C -0.2990(5) 0.4135(2) 0.0300(2) 0.0414(12) Uani 1 1 d . . .
C8 C -0.3858(6) 0.4343(3) 0.0670(3) 0.0537(15) Uani 1 1 d . . .
H81 H -0.4449 0.4074 0.0806 0.113(4) Uiso 1 1 calc R . .
C9 C -0.3855(7) 0.4952(3) 0.0841(3) 0.0662(18) Uani 1 1 d . . .
H91 H -0.4441 0.5095 0.1097 0.113(4) Uiso 1 1 calc R . .
C10 C -0.3010(7) 0.5343(3) 0.0640(3) 0.0628(17) Uani 1 1 d . . .
H101 H -0.3021 0.5757 0.0750 0.113(4) Uiso 1 1 calc R . .
C11 C -0.2144(7) 0.5134(3) 0.0278(3) 0.0631(17) Uani 1 1 d . . .
H111 H -0.1555 0.5406 0.0145 0.113(4) Uiso 1 1 calc R . .
C12 C -0.2115(6) 0.4532(2) 0.0103(3) 0.0489(13) Uani 1 1 d . . .
H121 H -0.1512 0.4392 -0.0146 0.113(4) Uiso 1 1 calc R . .
C13 C -0.4133(5) 0.3417(2) -0.0827(3) 0.0427(12) Uani 1 1 d . . .
C14 C -0.3811(6) 0.3840(3) -0.1264(3) 0.0556(15) Uani 1 1 d . . .
H141 H -0.3022 0.4061 -0.1142 0.113(4) Uiso 1 1 calc R . .
C15 C -0.4655(7) 0.3939(3) -0.1885(3) 0.0664(18) Uani 1 1 d . . .
H151 H -0.4438 0.4225 -0.2186 0.113(4) Uiso 1 1 calc R . .
C16 C -0.5811(7) 0.3618(3) -0.2059(3) 0.0699(19) Uani 1 1 d . . .
H161 H -0.6390 0.3688 -0.2479 0.113(4) Uiso 1 1 calc R . .
C17 C -0.6116(6) 0.3205(3) -0.1631(3) 0.0645(18) Uani 1 1 d . . .
H171 H -0.6912 0.2991 -0.1755 0.113(4) Uiso 1 1 calc R . .
C18 C -0.5291(5) 0.3091(3) -0.1019(3) 0.0532(15) Uani 1 1 d . . .
H181 H -0.5509 0.2794 -0.0731 0.113(4) Uiso 1 1 calc R . .
C19 C -0.3892(5) 0.2911(2) 0.0513(3) 0.0384(11) Uani 1 1 d . . .
C20 C -0.3175(6) 0.2481(2) 0.0925(3) 0.0486(13) Uani 1 1 d . . .
H201 H -0.2271 0.2439 0.0940 0.113(4) Uiso 1 1 calc R . .
C21 C -0.3763(6) 0.2108(3) 0.1318(3) 0.0596(16) Uani 1 1 d . . .
H211 H -0.3261 0.1821 0.1608 0.113(4) Uiso 1 1 calc R . .
C22 C -0.5089(6) 0.2162(3) 0.1280(3) 0.0646(17) Uani 1 1 d . . .
H221 H -0.5498 0.1903 0.1539 0.113(4) Uiso 1 1 calc R . .
C23 C -0.5824(6) 0.2587(3) 0.0874(3) 0.0575(16) Uani 1 1 d . . .
H231 H -0.6731 0.2620 0.0855 0.113(4) Uiso 1 1 calc R . .
C24 C -0.5230(5) 0.2967(3) 0.0491(3) 0.0504(14) Uani 1 1 d . . .
H241 H -0.5730 0.3263 0.0216 0.113(4) Uiso 1 1 calc R . .
P2 P -0.11891(13) 0.26249(6) -0.06383(7) 0.0394(3) Uani 1 1 d . . .
C25 C -0.0676(5) 0.2952(2) -0.1340(2) 0.0411(12) Uani 1 1 d . . .
C26 C -0.0314(5) 0.3554(2) -0.1322(3) 0.0478(14) Uani 1 1 d . . .
H261 H -0.0361 0.3792 -0.0944 0.113(4) Uiso 1 1 calc R . .
C27 C 0.0113(6) 0.3806(3) -0.1850(3) 0.0570(15) Uani 1 1 d . . .
H271 H 0.0354 0.4217 -0.1835 0.113(4) Uiso 1 1 calc R . .
C28 C 0.0190(6) 0.3464(3) -0.2397(3) 0.0621(17) Uani 1 1 d . . .
H281 H 0.0517 0.3636 -0.2751 0.113(4) Uiso 1 1 calc R . .
C29 C -0.0203(6) 0.2873(3) -0.2436(3) 0.0590(16) Uani 1 1 d . . .
H291 H -0.0195 0.2646 -0.2827 0.113(4) Uiso 1 1 calc R . .
C30 C -0.0609(6) 0.2610(3) -0.1908(3) 0.0548(15) Uani 1 1 d . . .
H301 H -0.0843 0.2197 -0.1928 0.113(4) Uiso 1 1 calc R . .
C31 C 0.0084(5) 0.2105(2) -0.0246(3) 0.0427(12) Uani 1 1 d . . .
C32 C 0.0081(6) 0.1872(3) 0.0383(3) 0.0552(15) Uani 1 1 d . . .
H321 H -0.0562 0.2000 0.0612 0.113(4) Uiso 1 1 calc R . .
C33 C 0.1009(7) 0.1453(3) 0.0679(3) 0.0674(18) Uani 1 1 d . . .
H331 H 0.1004 0.1298 0.1110 0.113(4) Uiso 1 1 calc R . .
C34 C 0.1929(6) 0.1264(3) 0.0348(3) 0.0654(16) Uani 1 1 d . . .
H341 H 0.2554 0.0973 0.0547 0.113(4) Uiso 1 1 calc R . .
C35 C 0.1957(6) 0.1493(3) -0.0275(3) 0.0642(18) Uani 1 1 d . . .
H351 H 0.2607 0.1363 -0.0499 0.113(4) Uiso 1 1 calc R . .
C36 C 0.1031(6) 0.1915(3) -0.0576(3) 0.0527(14) Uani 1 1 d . . .
H361 H 0.1048 0.2072 -0.1005 0.113(4) Uiso 1 1 calc R . .
C37 C -0.2630(5) 0.2186(2) -0.0978(3) 0.0428(12) Uani 1 1 d . . .
C38 C -0.3039(6) 0.1761(3) -0.0582(3) 0.0594(16) Uani 1 1 d . . .
H381 H -0.2556 0.1697 -0.0138 0.113(4) Uiso 1 1 calc R . .
C39 C -0.4156(7) 0.1423(3) -0.0828(4) 0.076(2) Uani 1 1 d . . .
H391 H -0.4454 0.1142 -0.0547 0.113(4) Uiso 1 1 calc R . .
C40 C -0.4833(7) 0.1500(3) -0.1489(4) 0.078(2) Uani 1 1 d . . .
H401 H -0.5576 0.1260 -0.1665 0.113(4) Uiso 1 1 calc R . .
C41 C -0.4432(6) 0.1919(3) -0.1882(4) 0.0664(18) Uani 1 1 d . . .
H411 H -0.4907 0.1974 -0.2329 0.113(4) Uiso 1 1 calc R . .
C42 C -0.3338(5) 0.2266(3) -0.1637(3) 0.0522(14) Uani 1 1 d . . .
H421 H -0.3069 0.2559 -0.1915 0.113(4) Uiso 1 1 calc R . .
O7 O 0.1911(9) 0.4709(3) 0.6796(4) 0.154(3) Uani 1 1 d . . .
C43 C 0.2274(17) 0.4980(6) 0.7376(6) 0.182(6) Uani 1 1 d . . .
H431 H 0.3237 0.5007 0.7497 0.113(4) Uiso 1 1 calc R . .
H432 H 0.1990 0.4740 0.7724 0.113(4) Uiso 1 1 calc R . .
C44 C 0.1741(12) 0.5560(7) 0.7360(6) 0.159(6) Uani 1 1 d . . .
H441 H 0.2390 0.5849 0.7604 0.113(4) Uiso 1 1 calc R . .
H442 H 0.0966 0.5564 0.7558 0.113(4) Uiso 1 1 calc R . .
C45 C 0.1385(10) 0.5704(4) 0.6642(6) 0.118(4) Uani 1 1 d . . .
H451 H 0.1941 0.6029 0.6530 0.113(4) Uiso 1 1 calc R . .
H452 H 0.0461 0.5828 0.6507 0.113(4) Uiso 1 1 calc R . .
C46 C 0.1611(7) 0.5130(3) 0.6311(3) 0.154(5) Uani 1 1 d . . .
H461 H 0.0818 0.5012 0.5977 0.113(4) Uiso 1 1 calc R . .
H462 H 0.2336 0.5176 0.6079 0.113(4) Uiso 1 1 calc R . .
O81 O 0.2007(7) 0.5650(3) 0.3776(3) 0.168(5) Uiso 0.60 1 d PR A 1
C47 C 0.2660(7) 0.5500(3) 0.3177(3) 0.111(5) Uiso 0.60 1 d PR A 1
H471 H 0.2560 0.5823 0.2859 0.113(4) Uiso 0.60 1 d PR B 1
H472 H 0.2318 0.5137 0.2953 0.113(4) Uiso 0.60 1 d PR C 1
C48 C 0.4258(7) 0.5417(3) 0.3598(3) 0.203(11) Uiso 0.60 1 d PR A 1
H481 H 0.4758 0.5764 0.3536 0.113(4) Uiso 0.60 1 d PR D 1
H482 H 0.4637 0.5071 0.3438 0.113(4) Uiso 0.60 1 d PR E 1
C49 C 0.4237(7) 0.5353(3) 0.4220(3) 0.187(10) Uiso 0.60 1 d PR A 1
H491 H 0.4805 0.5651 0.4469 0.113(4) Uiso 0.60 1 d PR F 1
H492 H 0.4606 0.4968 0.4362 0.113(4) Uiso 0.60 1 d PR G 1
C50 C 0.3268(7) 0.5386(3) 0.4372(3) 0.208(11) Uiso 0.60 1 d PR A 1
H501 H 0.3040 0.4995 0.4504 0.113(4) Uiso 0.60 1 d PR H 1
H502 H 0.3375 0.5642 0.4756 0.113(4) Uiso 0.60 1 d PR I 1
O82 O 0.3547(7) 0.5345(3) 0.3387(3) 0.151(7) Uiso 0.40 1 d PR J 2
C51 C 0.2167(7) 0.5393(3) 0.3488(3) 0.167(12) Uiso 0.40 1 d PR J 2
H511 H 0.1618 0.5101 0.3218 0.113(4) Uiso 0.40 1 d PR K 2
H512 H 0.1819 0.5785 0.3364 0.113(4) Uiso 0.40 1 d PR L 2
C52 C 0.2234(7) 0.5269(3) 0.4284(3) 0.121(8) Uiso 0.40 1 d PR J 2
H521 H 0.1560 0.4993 0.4331 0.113(4) Uiso 0.40 1 d PR M 2
H522 H 0.2095 0.5638 0.4500 0.113(4) Uiso 0.40 1 d PR N 2
C53 C 0.3206(7) 0.5080(3) 0.4526(3) 0.24(2) Uiso 0.40 1 d PR J 2
H531 H 0.3092 0.4698 0.4722 0.113(4) Uiso 0.40 1 d PR O 2
H532 H 0.3635 0.5343 0.4877 0.113(4) Uiso 0.40 1 d PR P 2
C54 C 0.4038(7) 0.5004(3) 0.4023(3) 0.199(16) Uiso 0.40 1 d PR J 2
H541 H 0.4907 0.5135 0.4220 0.113(4) Uiso 0.40 1 d PR Q 2
H542 H 0.4078 0.4585 0.3919 0.113(4) Uiso 0.40 1 d PR R 2
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'
S S 0.1246 0.1234 '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
_geom_angle_publ_flag
C4 Mo1 C3 90.8(2) . . ?
C4 Mo1 C6 85.9(3) . . ?
C3 Mo1 C6 91.1(2) . . ?
C4 Mo1 C5 91.5(2) . . ?
C3 Mo1 C5 88.5(2) . . ?
C6 Mo1 C5 177.3(3) . . ?
C4 Mo1 S1 170.91(16) . . ?
C3 Mo1 S1 98.16(17) . . ?
C6 Mo1 S1 92.35(19) . . ?
C5 Mo1 S1 90.36(15) . . ?
C4 Mo1 S2 103.51(16) . . ?
C3 Mo1 S2 165.52(17) . . ?
C6 Mo1 S2 92.22(17) . . ?
C5 Mo1 S2 88.84(16) . . ?
S1 Mo1 S2 67.63(4) . . ?
C2 S1 Mo1 89.55(18) . . ?
C2 S2 Mo1 87.83(17) . . ?
C2 C1 P2 119.6(4) . . ?
C2 C1 P1 116.4(3) . . ?
P2 C1 P1 123.9(3) . . ?
C1 C2 S1 122.1(4) . . ?
C1 C2 S2 122.9(4) . . ?
S1 C2 S2 115.0(3) . . ?
O3 C3 Mo1 176.5(6) . . ?
O4 C4 Mo1 176.2(6) . . ?
O5 C5 Mo1 178.2(5) . . ?
O6 C6 Mo1 174.6(6) . . ?
C1 P1 C19 114.6(2) . . ?
C1 P1 C7 109.2(2) . . ?
C19 P1 C7 109.3(2) . . ?
C1 P1 C13 111.5(2) . . ?
C19 P1 C13 108.0(2) . . ?
C7 P1 C13 103.7(2) . . ?
C8 C7 C12 120.0(5) . . ?
C8 C7 P1 120.6(4) . . ?
C12 C7 P1 119.1(4) . . ?
C7 C8 C9 119.7(6) . . ?
C10 C9 C8 120.3(6) . . ?
C9 C10 C11 119.8(6) . . ?
C10 C11 C12 121.3(6) . . ?
C11 C12 C7 118.8(5) . . ?
C14 C13 C18 119.4(5) . . ?
C14 C13 P1 117.3(4) . . ?
C18 C13 P1 123.1(4) . . ?
C13 C14 C15 119.7(6) . . ?
C16 C15 C14 119.9(6) . . ?
C17 C16 C15 120.1(6) . . ?
C16 C17 C18 121.4(7) . . ?
C17 C18 C13 119.5(6) . . ?
C20 C19 C24 119.2(5) . . ?
C20 C19 P1 118.7(4) . . ?
C24 C19 P1 122.1(4) . . ?
C19 C20 C21 120.9(5) . . ?
C22 C21 C20 119.1(6) . . ?
C23 C22 C21 121.1(6) . . ?
C22 C23 C24 119.7(5) . . ?
C23 C24 C19 120.0(5) . . ?
C1 P2 C25 116.7(2) . . ?
C1 P2 C37 109.7(2) . . ?
C25 P2 C37 106.6(2) . . ?
C1 P2 C31 109.2(2) . . ?
C25 P2 C31 106.8(2) . . ?
C37 P2 C31 107.4(2) . . ?
C26 C25 C30 118.8(5) . . ?
C26 C25 P2 119.8(4) . . ?
C30 C25 P2 121.4(4) . . ?
C27 C26 C25 120.3(5) . . ?
C28 C27 C26 120.2(6) . . ?
C27 C28 C29 120.4(6) . . ?
C28 C29 C30 120.2(6) . . ?
C29 C30 C25 120.0(6) . . ?
C36 C31 C32 119.1(5) . . ?
C36 C31 P2 121.1(4) . . ?
C32 C31 P2 119.7(4) . . ?
C33 C32 C31 120.7(5) . . ?
C34 C33 C32 119.8(6) . . ?
C33 C34 C35 120.6(6) . . ?
C34 C35 C36 120.1(6) . . ?
C31 C36 C35 119.8(5) . . ?
C38 C37 C42 119.1(5) . . ?
C38 C37 P2 119.3(4) . . ?
C42 C37 P2 121.6(4) . . ?
C37 C38 C39 120.5(6) . . ?
C38 C39 C40 119.6(7) . . ?
C41 C40 C39 120.1(7) . . ?
C40 C41 C42 120.7(7) . . ?
C41 C42 C37 120.0(6) . . ?
C43 O7 C46 108.7(8) . . ?
O7 C43 C44 111.5(12) . . ?
C43 C44 C45 103.7(9) . . ?
C44 C45 C46 103.8(8) . . ?
O7 C46 C45 107.1(7) . . ?
C47 O81 C50 94.6 . . ?
O81 C47 C48 100.3 . . ?
C49 C48 C47 106.2 . . ?
C50 C49 C48 118.6 . . ?
C49 C50 O81 115.7 . . ?
C54 O82 C51 94.1 . . ?
O82 C51 C52 107.1 . . ?
C53 C52 C51 109.8 . . ?
C52 C53 C54 110.7 . . ?
O82 C54 C53 113.5 . . ?
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
Mo1 C4 1.938(6) . ?
Mo1 C3 1.939(6) . ?
Mo1 C6 2.010(7) . ?
Mo1 C5 2.017(7) . ?
Mo1 S1 2.5579(14) . ?
Mo1 S2 2.6067(14) . ?
S1 C2 1.702(5) . ?
S2 C2 1.706(5) . ?
C1 C2 1.449(7) . ?
C1 P2 1.752(5) . ?
C1 P1 1.758(5) . ?
C3 O3 1.173(7) . ?
C4 O4 1.183(7) . ?
C5 O5 1.156(7) . ?
C6 O6 1.160(7) . ?
P1 C19 1.809(5) . ?
P1 C7 1.810(5) . ?
P1 C13 1.811(5) . ?
C7 C8 1.389(7) . ?
C7 C12 1.401(7) . ?
C8 C9 1.403(8) . ?
C9 C10 1.372(9) . ?
C10 C11 1.379(9) . ?
C11 C12 1.391(8) . ?
C13 C14 1.394(8) . ?
C13 C18 1.399(8) . ?
C14 C15 1.397(8) . ?
C15 C16 1.388(9) . ?
C16 C17 1.359(9) . ?
C17 C18 1.382(8) . ?
C19 C20 1.386(7) . ?
C19 C24 1.405(7) . ?
C20 C21 1.394(8) . ?
C21 C22 1.386(8) . ?
C22 C23 1.380(8) . ?
C23 C24 1.393(8) . ?
P2 C25 1.800(5) . ?
P2 C37 1.809(5) . ?
P2 C31 1.819(5) . ?
C25 C26 1.393(7) . ?
C25 C30 1.406(7) . ?
C26 C27 1.381(7) . ?
C27 C28 1.374(8) . ?
C28 C29 1.378(9) . ?
C29 C30 1.381(8) . ?
C31 C36 1.390(7) . ?
C31 C32 1.390(7) . ?
C32 C33 1.389(8) . ?
C33 C34 1.367(8) . ?
C34 C35 1.382(8) . ?
C35 C36 1.396(8) . ?
C37 C38 1.379(8) . ?
C37 C42 1.402(8) . ?
C38 C39 1.394(8) . ?
C39 C40 1.395(10) . ?
C40 C41 1.360(10) . ?
C41 C42 1.387(8) . ?
O7 C43 1.313(13) . ?
O7 C46 1.353(9) . ?
C43 C44 1.407(15) . ?
C44 C45 1.470(14) . ?
C45 C46 1.493(11) . ?
O81 C47 1.5714 . ?
O81 C50 1.6973 . ?
C47 C48 1.7213 . ?
C48 C49 1.2889 . ?
C49 C50 1.1327 . ?
O82 C54 1.5000 . ?
O82 C51 1.5164 . ?
C51 C52 1.6409 . ?
C52 C53 1.1168 . ?
C53 C54 1.5031 . ?
