#------------------------------------------------------------------------------
#$Date: 2022-10-03 17:40:12 +0300 (Mon, 03 Oct 2022) $
#$Revision: 278324 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/15/2001533.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_2001533
loop_
_publ_author_name
'Willey, G. R.'
'Butcher, M. L.'
'Lakin, M. T.'
'Downs, G. W.'
_publ_section_title
;
 Structure of tricarbonyltris(diphenylphosphine)molybdenum(0) hexane
 solvate: fac-[Mo(CO)₃(PPh₂H)₃] ^.^ 0.25C₆H₁₄
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1350
_journal_page_last               1352
_journal_paper_doi               10.1107/S0108270193000289
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C40.5 H36.5 Mo O3 P3'
_chemical_formula_weight         738.50
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 92.10(3)
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   18.049(6)
_cell_length_b                   17.661(8)
_cell_length_c                   23.475(10)
_cell_measurement_reflns_used    29
_cell_measurement_temperature    290
_cell_measurement_theta_max      11
_cell_measurement_theta_min      2
_cell_volume                     7478(5)
_diffrn_measurement_device       'Siemens R3m'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            10759
_diffrn_reflns_theta_max         45
_diffrn_standards_decay_%        'Slight decrease'
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.51
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.826
_exptl_absorpt_correction_type   'Gaussian method'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_description       Block
_exptl_crystal_size_max          0.37
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.3
_refine_diff_density_min         -0.4
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.1159
_refine_ls_number_parameters     859
_refine_ls_number_reflns         5878
_refine_ls_R_factor_obs          0.062
_refine_ls_shift/esd_max         0.078
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F)+gF²], g=0.0034'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.066
_reflns_number_observed          5878
_reflns_number_total             9826
_reflns_observed_criterion       I/\s(I)>=2.0
_cod_data_source_file            li1041.cif
_cod_data_source_block           li1041_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+gF^2^], g=0.0034'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[\s^2^(F)+gF^2^],
g=0.0034'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        7477.94
_cod_original_formula_sum        'C40.5 H36.5 Mo1 O3 P3'
_cod_database_code               2001533
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 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
Mo(1) .85730(5) .26429(6) .13626(4) .0350(10)
P(11) .98724(16) .28688(18) .10659(12) .0380(10)
P(12) .90957(17) .22953(19) .23235(12) .0420(10)
P(13) .87953(19) .12973(19) .10764(14) .0480(10)
O(11) .7855(6) .3095(7) .0189(4) .090(5)
O(12) .6953(5) .2439(7) .1714(4) .088(5)
O(13) .8328(6) .4331(6) .1681(5) .086(5)
C(11) .8139(7) .2909(7) .0626(5) .053(5)
C(12) .7565(7) .2474(8) .1593(5) .057(5)
C(13) .8448(7) .3694(8) .1571(5) .047(5)
C(101) 1.0227(6) .3819(7) .1070(4) .036(4)
C(102) 1.0894(7) .3991(7) .1354(5) .050(5)
C(103) 1.1186(7) .4717(8) .1336(6) .064(6)
C(104) 1.0809(8) .5278(8) .1040(6) .065(6)
C(105) 1.0144(8) .5135(8) .0767(5) .064(6)
C(106) .9862(6) .4395(7) .0784(5) .045(5)
C(107) 1.0151(6) .2496(6) .0382(5) .044(4)
C(108) .9811(7) .2758(8) -.0125(5) .060(5)
C(109) 1.0054(8) .2507(9) -.0653(6) .074(6)
C(110) 1.0587(9) .1996(10) -.0676(7) .084(7)
C(111) 1.0936(8) .1721(9) -.0195(8) .086(7)
C(112) 1.0718(7) .1978(8) .0348(6) .058(5)
C(113) .8504(7) .2323(8) .2934(5) .048(5)
C(114) .8470(8) .1720(9) .3317(6) .076(6)
C(115) .8027(9) .1786(13) .3795(7) .100(9)
C(116) .7662(9) .2425(14) .3897(6) .098(9)
C(117) .7685(8) .3013(10) .3537(6) .080(7)
C(118) .8099(7) .2961(9) .3055(6) .066(6)
C(119) .9929(6) .2785(6) .2587(5) .039(4)
C(120) .9904(7) .3532(8) .2710(5) .056(5)
C(121) 1.0536(7) .3923(8) .2894(6) .062(6)
C(122) 1.1204(7) .3572(8) .2949(5) .054(5)
C(123) 1.1240(7) .2830(9) .2813(6) .069(6)
C(124) 1.0606(7) .2433(8) .2640(5) .054(5)
C(125) .8413(10) .0938(8) .0403(6) .071(6)
C(126) .8892(12) .0788(11) -.0040(7) .127(10)
C(127) .855(2) .0528(19) -.0552(9) .22(2)
C(128) .787(4) .041(4) -.0680(18) .37(4)
C(129) .747(2) .052(2) -.0242(14) .23(2)
C(130) .7711(12) .0815(11) .0319(8) .121(10)
C(131) .8625(8) .0543(8) .1583(6) .057(5)
C(132) .8075(8) .0575(8) .1950(6) .063(6)
C(133) .7938(10) .0015(10) .2340(7) .086(8)
C(134) .8413(14) -.0612(13) .2364(8) .121(12)
C(135) .8887(14) -.0677(11) .2000(9) .138(13)
C(136) .9093(10) -.0083(9) .1607(8) .099(8)
Mo(2) .34670(5) .19835(6) .13213(4) .0330(10)
P(21) .47897(16) .18361(18) .10568(12) .0360(10)
P(22) .39234(17) .22602(18) .23152(12) .0390(10)
P(23) .35605(17) .33654(18) .10733(13) .0400(10)
O(21) .3338(5) .0293(5) .1658(4) .066(4)
O(22) .2843(5) .1466(5) .0114(4) .069(4)
O(23) .1811(5) .2034(6) .1649(4) .082(5)
C(21) .3397(6) .0897(8) .1533(5) .043(5)
C(22) .3093(6) .1678(7) .0538(5) .040(4)
C(23) .2419(7) .2039(7) .1543(5) .046(5)
C(201) .5176(6) .0879(7) .1077(5) .040(4)
C(202) .4822(7) .0328(7) .0768(5) .053(5)
C(203) .5131(9) -.0409(8) .0744(5) .066(6)
C(204) .5775(8) -.0552(8) .1033(6) .067(6)
C(205) .6118(8) -.0001(9) .1347(7) .085(7)
C(206) .5837(7) .0718(8) .1385(5) .057(5)
C(207) .5115(6) .2146(7) .0359(5) .043(4)
C(208) .5855(7) .2155(9) .0279(6) .081(7)
C(209) .6087(9) .2326(12) -.0269(8) .123(10)
C(210) .5609(10) .2490(10) -.0716(6) .084(7)
C(211) .4887(8) .2469(8) -.0611(5) .063(6)
C(212) .4626(7) .2310(7) -.0085(4) .045(4)
C(213) .4783(6) .1809(7) .2574(4) .036(4)
C(214) .5423(7) .2239(8) .2659(5) .064(6)
C(215) .6064(7) .1912(11) .2862(6) .075(7)
C(216) .6055(8) .1137(11) .2998(6) .077(7)
C(217) .5429(8) .0712(10) .2921(6) .073(6)
C(218) .4804(7) .1050(7) .2708(5) .050(5)
C(219) .3310(6) .2072(7) .2910(4) .036(4)
C(220) .2888(6) .1449(8) .2889(5) .049(5)
C(221) .2471(7) .1261(8) .3363(5) .058(5)
C(222) .2497(8) .1738(9) .3834(6) .064(6)
C(223) .2920(8) .2380(10) .3847(6) .071(6)
C(224) .3338(7) .2551(8) .3374(5) .059(5)
C(225) .2903(6) .3823(7) .0562(5) .042(4)
C(226) .3022(7) .4545(8) .0375(6) .071(6)
C(227) .2540(9) .4867(9) -.0016(7) .088(8)
C(228) .1931(8) .4496(10) -.0218(6) .073(7)
C(229) .1793(7) .3786(9) -.0021(6) .069(6)
C(230) .2274(7) .3441(7) .0365(5) .052(5)
C(231) .3594(6) .4038(6) .1668(5) .038(4)
C(232) .3026(7) .4081(7) .2056(6) .055(5)
C(233) .3036(11) .4539(9) .2525(6) .083(7)
C(234) .3612(12) .4973(11) .2631(7) .095(9)
C(235) .4191(11) .4968(10) .2267(8) .116(10)
C(236) .4202(8) .4490(9) .1768(6) .074(6)
C(1) .5209(15) .5380(16) .0451(12) .063(8)
C(2) .4844(16) .5556(17) .0087(13) .070(8)
C(3) .553(2) .460(3) .0412(17) .122(14)
H(11p) 1.032(5) .256(6) .141(4) 0.80
H(12p) .933(6) .167(5) .232(5) 0.80
H(13p) .954(5) .113(7) .090(5) 0.80
H(10a) 1.1161 .3598 .1556 0.80
H(10b) 1.1646 .4830 .1536 0.80
H(10c) 1.1024 .5774 .1017 0.80
H(10d) .9875 .5530 .0570 0.80
H(10e) .9396 .4281 .0593 0.80
H(10f) .9413 .3116 -.0107 0.80
H(10g) .9831 .2704 -.1000 0.80
H(11a) 1.0731 .1811 -.1040 0.80
H(11b) 1.1322 .1349 -.0216 0.80
H(11c) 1.0961 .1798 .0693 0.80
H(11d) .8744 .1267 .3244 .080
H(11e) .7982 .1366 .4051 0.80
H(11f) .7373 .2459 .4232 0.80
H(11g) .7423 .3469 .3623 0.80
H(11h) .8109 .3376 .2792 0.80
H(12a) .9439 .3794 .2667 0.80
H(12b) 1.0501 .4449 .2992 0.80
H(12c) 1.1637 .3841 .3086 0.80
H(12d) 1.1713 .2580 .2830 0.80
H(12e) 1.0636 .1903 .2552 0.80
H(12f) .9414 .0865 .0025 0.80
H(12g) .8885 .0448 -.0853 0.80
H(12h) .7713 .0203 -.1042 0.80
H(12i) .6950 .0444 -.0329 0.80
H(13a) .7382 .0912 .0623 0.80
H(13b) .7763 .1015 .1930 0.80
H(13c) .7528 .0044 .2588 0.80
H(13d) .8373 -.0985 .2660 0.80
H(13e) .9158 -.1144 .1996 0.80
H(13f) .9512 -.0112 .1367 0.80
H(21p) .505(6) .228(6) .147(4) 0.80
H(22p) .408(6) .288(5) .250(5) 0.80
H(23p) .416(4) .360(5) .077(4) 0.50
H(20a) .4364 .0443 .0565 0.80
H(20b) .4883 -.0799 .0525 0.80
H(20c) .6001 -.1042 .1003 0.80
H(20d) .6558 -.0129 .1569 0.80
H(20e) .6082 .1104 .1609 0.80
H(20f) .6196 .2044 .0591 0.80
H(20g) .6609 .2337 -.0334 0.80
H(21a) .5774 .2595 -.1093 0.80
H(21b) .4530 .2592 -.0910 0.80
H(21c) .4105 .2300 -.0020 0.80
H(21d) .5419 .2766 .2560 0.80
H(21e) .6511 .2202 .2920 0.80
H(21f) .6500 .0903 .3149 0.80
H(21g) .5441 .0181 .3009 0.80
H(21h) .4363 .0752 .2649 0.80
H(22a) .2867 .1139 .2553 0.80
H(22b) .2173 .0811 .3358 0.80
H(22c) .2212 .1609 .4158 0.80
H(22d) .2919 .2703 .4176 0.80
H(22e) .3645 .2995 .3377 0.80
H(22f) .3447 .4822 .0518 0.80
H(22g) .2631 .5372 -.0148 0.80
H(22h) .1600 .4732 -.0493 0.80
H(22i) .1355 .3520 -.0152 0.80
H(23a) .2188 .2934 .0494 0.80
H(23b) .2598 .3766 .1987 0.80
H(23c) .2632 .4552 .2780 0.80
H(23d) .3633 .5295 .2960 0.80
H(23e) .4609 .5296 .2334 0.80
H(23g) .4611 .4469 .1519 0.80
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
P(11) Mo(1) P(12) 87.90(10) yes
P(12) Mo(1) P(13) 87.10(10) yes
P(12) Mo(1) C(11) 178.3(4) yes
P(11) Mo(1) C(12) 179.7(4) yes
P(13) Mo(1) C(12) 95.2(4) yes
P(11) Mo(1) C(13) 92.1(4) yes
P(13) Mo(1) C(13) 177.3(4) yes
C(12) Mo(1) C(13) 87.6(6) yes
Mo(1) P(11) C(107) 118.6(4) yes
Mo(1) P(12) C(113) 119.6(4) yes
C(113) P(12) C(119) 102.7(5) yes
Mo(1) P(13) C(131) 119.1(5) yes
Mo(1) C(11) O(11) 177.0(11) yes
Mo(1) C(13) O(13) 175.8(10) yes
P(11) C(101) C(106) 121.6(8) no
C(101) C(102) C(103) 120.7(11) no
C(103) C(104) C(105) 121.0(13) no
C(101) C(106) C(105) 122.3(11) no
P(11) C(107) C(112) 121.4(9) no
C(107) C(108) C(109) 120.5(12) no
C(109) C(110) C(111) 121.6(16) no
C(107) C(112) C(111) 119.7(12) no
P(12) C(113) C(118) 121.0(10) no
C(113) C(114) C(115) 119.3(15) no
C(115) C(116) C(117) 121.0(15) no
C(113) C(118) C(117) 122.0(14) no
P(12) C(119) C(124) 122.4(9) no
C(119) C(120) C(121) 121.1(11) no
C(121) C(122) C(123) 118.1(12) no
C(119) C(124) C(123) 121.2(12) no
((13) C(125) C(130) 122.1(14) no
C(125) C(126) C(127) 116.(2) no
C(127) C(128) C(129) 111.(4) no
C(125) C(130) C(129) 117.(2) no
P(13) C(131) C(136) 119.4(12) no
C(131) C(132) C(133) 123.6(14) no
C(133) C(134) C(135) 118.8(19) no
C(131) C(136) C(135) 115.4(17) no
P(21) Mo(2) P(23) 88.30(10) yes
P(21) Mo(2) C(21) 91.8(3) yes
P(23) Mo(2) C(21) 178.9(3) yes
P(22) Mo(2) C(22) 175.7(3) yes
C(21) Mo(2) C(22) 87.0(5) yes
P(22) Mo(2) C(23) 91.7(3) yes
C(21) Mo(2) C(23) 84.9(5) yes
Mo(2) P(21) C(201) 117.1(4) yes
C(201) P(21) C(207) 99.5(5) yes
Mo(2) P(22) C(219) 119.1(4) yes
Mo(2) P(23) C(225) 122.0(4) yes
C(225) P(23) C(231) 102.4(5) yes
Mo(2) C(22) O(22) 174.5(10) yes
P(21) C(201) C(202) 118.4(9) no
C(202) C(201) C(206) 120.3(11) no
C(202) C(203) C(204) 119.0(13) no
C(204) C(205) C(206) 122.4(14) no
P(21) C(207) C(208) 118.3(9) no
P(11) Mo(1) P(13) 85.20(10) yes
P(11) Mo(1) C(11) 93.8(4) yes
P(13) Mo(1) C(11) 93.1(4) yes
P(12) Mo(1) C(12) 92.2(4) yes
C(11) Mo(1) C(12) 86.2(5) yes
P(12) Mo(1) C(13) 93.0(4) yes
C(11) Mo(1) C(13) 86.8(5) yes
Mo(1) P(11) C(101) 119.0(4) yes
C(101) P(11) C(107) 103.5(5) yes
Mo(1) P(12) C(119) 118.1(4) yes
Mo(1) P(13) C(125) 120.4(5) yes
C(125) P(13) C(131) 104.2(6) yes
Mo(1) C(12) O(12) 173.8(12) yes
P(11) C(101) C(102) 120.7(9) no
C(102) C(101) C(106) 117.7(11) no
C(102) C(103) C(104) 120.0(12) no
C(104) C(105) C(106) 118.2(12) no
P(11) C(107) C(108) 120.3(9) no
C(108) C(107) C(112) 118.2(11) no
C(108) C(109) C(110) 120.2(13) no
C(110) C(111) C(112) 119.7(14) no
P(12) C(113) C(114) 121.9(11) no
C(114) C(113) C(118) 117.1(12) no
C(114) C(115) C(116) 120.9(17) no
C(116) C(117) C(118) 119.7(16) no
P(12) C(119) C(120) 120.1(9) no
C(120) C(119) C(124) 117.4(11) no
C(120) C(121) C(122) 121.3(13) no
C(122) C(123) C(124) 120.8(13) no
P(13) C(125) C(126) 119.1(14) no
C(126) C(125) C(130) 118.8(16) no
C(126) C(127) C(128) 130.(3) no
C(128) C(129) C(130) 127.(4) no
P(13) C(131) C(132) 122.5(11) no
C(132) C(131) C(136) 118.1(14) no
C(132) C(133) C(134) 118.0(16) no
C(134) C(135) C(136) 125.(2) no
P(21) Mo(2) P(22) 88.10(10) yes
P(22) Mo(2) P(23) 90.20(10) yes
P(22) Mo(2) C(21) 88.7(3) yes
P(21) Mo(2) C(22) 92.1(3) yes
P(23) Mo(2) C(22) 94.1(3) yes
P(21) Mo(2) C(23) 176.7(4) yes
P(23) Mo(2) C(23) 94.9(4) yes
C(22) Mo(2) C(23) 87.8(5) yes
Mo(2) P(21) C(207) 121.9(4) yes
Mo(2) P(22) C(213) 118.2(4) yes
C(213) P(22) C(219) 101.2(5) yes
Mo(2) P(23) C(231) 116.9(4) yes
Mo(2) C(21) O(21) 178.0(10) yes
Mo(2) C(23) O(23) 175.9(10) yes
P(21) C(201) C(206) 121.2(9) no
C(201) C(202) C(203) 120.0(12) no
C(203) C(204) C(205) 120.5(14) no
C(201) C(206) C(205) 117.8(12) no
P(21) C(207) C(212) 121.3(9) no
C(208) C(207) C(212) 120.1(11) no
C(208) C(209) C(210) 123.4(15) no
C(210) C(211) C(212) 122.9(13) no
P(22) C(213) C(214) 120.0(10) no
C(214) C(213) C(218) 118.9(11) no
C(214) C(215) C(216) 118.3(14) no
C(216) C(217) C(218) 118.7(15) no
P(22) C(219) C(220) 118.5(9) no
C(220) C(219) C(224) 122.5(11) no
C(220) C(221) C(222) 118.9(12) no
C(222) C(223) C(224) 118.6(13) no
P(23) C(225) C(226) 120.9(9) no
C(226) C(225) C(230) 118.9(11) no
C(226) C(227) C(228) 121.6(15) no
C(228) C(229) C(230) 120.8(13) no
P(23) C(231) C(232) 121.8(9) no
C(232) C(231) C(236) 117.3(11) no
C(232) C(233) C(234) 119.2(16) no
C(234) C(235) C(236) 122.8(17) no
C(2) C(1) C(3) 116.(3) no
C(1) C(3) C(2)* 93.(3) no
C(207) C(208) C(209) 117.3(13) no
C(209) C(210) C(211) 116.4(14) no
C(207) C(212) C(211) 119.8(12) no
P(22) C(213) C(218) 121.1(8) no
C(213) C(214) C(215) 120.6(14) no
C(215) C(216) C(217) 121.6(14) no
C(213) C(218) C(217) 121.9(12) no
P(22) C(219) C(224) 118.8(9) no
C(219) C(220) C(221) 119.1(11) no
C(221) C(222) C(223) 121.5(13) no
C(219) C(224) C(223) 119.3(12) no
P(23) C(225) C(230) 120.2(9) no
C(225) C(226) C(227) 120.0(13) no
C(227) C(228) C(229) 118.9(14) no
C(225) C(230) C(229) 119.7(12) no
P(23) C(231) C(236) 120.8(10) no
C(231) C(232) C(233) 124.6(13) no
C(233) C(234) C(235) 119.7(16) no
C(231) C(236) C(235) 116.4(14) no
C(1) C(2) C(3)* 151.(4) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Mo(1) P(11) 2.503(3) yes
Mo(1) P(13) 2.506(4) yes
Mo(1) C(12) 1.940(13) yes
P(11) C(101) 1.796(12) yes
P(12) C(113) 1.820(12) yes
P(13) C(125) 1.815(15) yes
O(11) C(11) 1.176(15) yes
O(13) C(13) 1.176(17) yes
C(101) C(106) 1.375(16) no
C(103) C(104) 1.38(2) no
C(105) C(106) 1.404(19) no
C(107) C(112) 1.377(17) no
C(109) C(110) 1.32(2) no
C(111) C(112) 1.42(2) no
C(113) C(118) 1.38(2) no
C(115) C(116) 1.33(2) no
C(117) C(118) 1.38(2) no
C(119) C(124) 1.373(17) no
C(121) C(122) 1.358(18) no
C(123) C(124) 1.390(19) no
C(125) C(130) 1.29(3) no
C(127) C(128) 1.27(7) no
C(129) C(130) 1.47(4) no
C(131) C(136) 1.39(2) no
C(133) C(134) 1.40(3) no
C(135) C(136) 1.45(3) no
Mo(2) P(22) 2.494(3) yes
Mo(2) C(21) 1.988(14) yes
Mo(2) C(23) 1.982(12) yes
P(21) C(207) 1.844(11) yes
P(22) C(219) 1.843(11) yes
P(23) C(231) 1.833(11) yes
O(22) C(22) 1.140(14) yes
C(201) C(202) 1.360(17) no
C(202) C(203) 1.417(19) no
C(204) C(205) 1.36(2) no
C(207) C(208) 1.354(18) no
C(208) C(209) 1.40(2) no
C(210) C(211) 1.34(2) no
C(213) C(214) 1.391(17) no
C(214) C(215) 1.362(19) no
C(216) C(217) 1.36(2) no
C(219) C(220) 1.337(17) no
C(220) C(221) 1.406(17) no
C(222) C(223) 1.37(2) no
C(225) C(226) 1.368(18) no
C(226) C(227) 1.37(2) no
C(228) C(229) 1.36(2) no
C(231) C(232) 1.397(17) no
C(232) C(233) 1.37(2) no
C(234) C(235) 1.38(3) no
C(1) C(2) 1.11(4) no
C(2) C(3)* 1.36(5) no
Mo(1) P(12) 2.490(3) yes
Mo(1) C(11) 1.930(12) yes
Mo(1) C(13) 1.935(13) yes
P(11) C(107) 1.822(12) yes
P(12) C(119) 1.824(11) yes
P(13) C(131) 1.820(14) yes
O(12) C(12) 1.152(16) yes
C(101) C(102) 1.388(16) no
C(102) C(103) 1.387(19) no
C(104) C(105) 1.364(19) no
C(107) C(108) 1.397(17) no
C(108) C(109) 1.403(19) no
C(110) C(111) 1.36(2) no
C(113) C(114) 1.40(2) no
C(114) C(115) 1.41(2) no
C(116) C(117) 1.34(3) no
C(119) C(120) 1.352(17) no
C(120) C(121) 1.388(18) no
C(122) C(123) 1.35(2) no
C(125) C(126) 1.40(3) no
C(126) C(127) 1.41(3) no
C(128) C(129) 1.29(6) no
C(131) C(132) 1.34(2) no
C(132) C(133) 1.38(2) no
C(134) C(135) 1.24(3) no
Mo(2) P(21) 2.502(3) yes
Mo(2) P(23) 2.516(4) yes
Mo(2) C(22) 2.009(12) yes
P(21) C(201) 1.829(12) yes
P(22) C(213) 1.829(11) yes
P(23) C(225) 1.843(12) yes
O(21) C(21) 1.112(17) yes
O(23) C(23) 1.135(15) yes
C(201) C(206) 1.400(16) no
C(203) C(204) 1.35(2) no
C(205) C(206) 1.37(2) no
C(207) C(212) 1.371(15) no
C(209) C(210) 1.37(2) no
C(211) C(212) 1.367(17) no
C(213) C(218) 1.377(17) no
C(215) C(216) 1.41(3) no
C(217) C(218) 1.356(19) no
C(219) C(224) 1.378(17) no
C(221) C(222) 1.389(19) no
C(223) C(224) 1.400(19) no
C(225) C(230) 1.385(17) no
C(227) C(228) 1.35(2) no
C(229) C(230) 1.373(18) no
C(231) C(236) 1.372(18) no
C(233) C(234) 1.31(3) no
C(235) C(236) 1.44(2) no
C(1) C(3) 1.51(5) no
