#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:57:47 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179086 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/48/4304838.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_4304838
loop_
_publ_author_name
'María Alonso'
'M. Angeles Alvarez'
'M. Esther García'
'Miguel A. Ruiz'
_publ_section_title
;
From Coordinated Oxophosphinidene to O,O,P-Bound Arylhypophosphite(2-) To
Build a Singular Mo2Sn2O4P2 Metallocycle
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1252
_journal_page_last               1254
_journal_paper_doi               10.1021/ic702416z
_journal_volume                  47
_journal_year                    2008
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C62 H78 Mo2 O8 P2 Sn2, C14 H16'
_chemical_formula_sum            'C76 H94 Mo2 O8 P2 Sn2'
_chemical_formula_weight         1626.71
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2007-05-23T12:57:12-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                111.8970(10)
_cell_angle_beta                 102.9870(10)
_cell_angle_gamma                104.3000(10)
_cell_formula_units_Z            1
_cell_length_a                   12.13770(10)
_cell_length_b                   13.06740(10)
_cell_length_c                   13.29490(10)
_cell_measurement_reflns_used    6722
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.373
_cell_measurement_theta_min      1.018
_cell_measurement_wavelength     0.71073
_cell_volume                     1774.30(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Bruker AXS BV, 1997-2004)'
_computing_data_reduction
;
 HKL Denzo and Scalepack (Otwinowski & Minor, 1997) 
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       '90 mm CCD camera on κ-goniostat'
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  'horizontally mounted graphite crystal'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0195
_diffrn_reflns_av_unetI/netI     0.0196
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            23205
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         25.24
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    1.14
_exptl_absorpt_correction_T_max  0.79497
_exptl_absorpt_correction_T_min  0.67087
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.522
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             828
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.006
_refine_diff_density_min         -1.284
_refine_diff_density_rms         0.304
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.333
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     480
_refine_ls_number_reflns         6363
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.333
_refine_ls_R_factor_all          0.0301
_refine_ls_R_factor_gt           0.0248
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0566P)²+0.8605P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0734
_refine_ls_wR_factor_ref         0.0977
_reflns_number_gt                5991
_reflns_number_total             6363
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic702416z-file002_2.cif
_cod_data_source_block           compound5-2Tol
_cod_database_code               4304838
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_assembly
_atom_site_disorder_group
Mo1 Mo 0.86053(2) 0.340576(19) 0.605715(19) 0.01385(9) Uani 1 1 d . . .
Sn1 Sn 0.931116(14) 0.308182(14) 0.419488(14) 0.01339(9) Uani 1 1 d . . .
P1 P 1.07801(6) 0.47792(6) 0.65347(6) 0.01324(15) Uani 1 1 d . . .
O1 O 0.8208(2) 0.07240(17) 0.51235(19) 0.0263(5) Uani 1 1 d . . .
O2 O 0.9994(2) 0.30461(18) 0.81089(18) 0.0266(5) Uani 1 1 d . . .
O3 O 1.10357(16) 0.43102(15) 0.53591(15) 0.0144(4) Uani 1 1 d . . .
O4 O 0.91370(16) 0.39055(15) 0.31594(15) 0.0155(4) Uani 1 1 d . . .
C1 C 0.8367(2) 0.1723(2) 0.5424(2) 0.0196(6) Uani 1 1 d . . .
C2 C 0.9511(3) 0.3219(2) 0.7368(2) 0.0193(6) Uani 1 1 d . . .
C3 C 0.7705(3) 0.4515(3) 0.7158(2) 0.0205(6) Uani 1 1 d . . .
H3 H 0.8091 0.4954 0.7957 0.025 Uiso 1 1 calc R . .
C4 C 0.7814(2) 0.4931(2) 0.6327(2) 0.0196(6) Uani 1 1 d . . .
H4 H 0.8287 0.5689 0.6485 0.024 Uiso 1 1 calc R . .
C5 C 0.7076(2) 0.3990(3) 0.5214(3) 0.0213(6) Uani 1 1 d . . .
H5 H 0.6977 0.4025 0.4515 0.026 Uiso 1 1 calc R . .
C6 C 0.6517(2) 0.2989(2) 0.5353(3) 0.0222(6) Uani 1 1 d . . .
H6 H 0.5989 0.2249 0.4759 0.027 Uiso 1 1 calc R . .
C7 C 0.9715(2) 0.1683(2) 0.3028(2) 0.0148(5) Uani 1 1 d . . .
C8 C 0.6902(2) 0.3309(3) 0.6556(3) 0.0207(6) Uani 1 1 d . . .
H8 H 0.667 0.2819 0.6889 0.025 Uiso 1 1 calc R . .
C9 C 1.0175(2) 0.1792(2) 0.2188(2) 0.0190(5) Uani 1 1 d . . .
H9 H 1.0267 0.2466 0.2078 0.023 Uiso 1 1 calc R . .
C10 C 1.0499(3) 0.0893(3) 0.1512(2) 0.0233(6) Uani 1 1 d . . .
H10 H 1.0805 0.0972 0.0952 0.028 Uiso 1 1 calc R . .
C11 C 1.0368(3) -0.0114(2) 0.1664(3) 0.0246(6) Uani 1 1 d . . .
H11 H 1.0584 -0.0711 0.1208 0.029 Uiso 1 1 calc R . .
C12 C 0.9913(3) -0.0230(2) 0.2501(3) 0.0241(6) Uani 1 1 d . . .
H12 H 0.9825 -0.0906 0.2608 0.029 Uiso 1 1 calc R . .
C13 C 0.9590(3) 0.0665(3) 0.3178(2) 0.0204(6) Uani 1 1 d . . .
H13 H 0.9287 0.0584 0.3739 0.025 Uiso 1 1 calc R . .
C14 C 1.2253(2) 0.5077(2) 0.7629(2) 0.0155(5) Uani 1 1 d . . .
C15 C 1.2754(2) 0.6115(2) 0.8716(2) 0.0165(5) Uani 1 1 d . . .
C16 C 1.4021(3) 0.6663(2) 0.9248(2) 0.0193(5) Uani 1 1 d . . .
H16 H 1.434 0.7357 0.9942 0.023 Uiso 1 1 calc R . .
C17 C 1.4818(2) 0.6225(2) 0.8795(3) 0.0204(6) Uani 1 1 d . . .
C18 C 1.4305(2) 0.5121(2) 0.7826(2) 0.0191(5) Uani 1 1 d . . .
H18 H 1.4827 0.4783 0.7539 0.023 Uiso 1 1 calc R . .
C19 C 1.3066(2) 0.4494(2) 0.7261(2) 0.0167(5) Uani 1 1 d . . .
C20 C 1.2085(2) 0.6741(2) 0.9481(2) 0.0179(5) Uani 1 1 d . . .
C21 C 1.0715(2) 0.6102(2) 0.9096(2) 0.0190(5) Uani 1 1 d . . .
H21A H 1.0411 0.6542 0.9651 0.028 Uiso 1 1 calc R . .
H21B H 1.0554 0.5323 0.9043 0.028 Uiso 1 1 calc R . .
H21C H 1.0321 0.604 0.8352 0.028 Uiso 1 1 calc R . .
C22 C 1.2331(3) 0.8000(2) 0.9609(3) 0.0226(6) Uani 1 1 d . . .
H22A H 1.2 0.7962 0.8863 0.034 Uiso 1 1 calc R . .
H22B H 1.3191 0.8435 0.9926 0.034 Uiso 1 1 calc R . .
H22C H 1.1955 0.839 1.0117 0.034 Uiso 1 1 calc R . .
C23 C 1.2595(3) 0.6820(3) 1.0700(3) 0.0279(7) Uani 1 1 d . . .
H23A H 1.2189 0.7192 1.1184 0.042 Uiso 1 1 calc R . .
H23B H 1.3451 0.7279 1.1039 0.042 Uiso 1 1 calc R . .
H23C H 1.2462 0.6037 1.0629 0.042 Uiso 1 1 calc R . .
C24 C 1.6208(3) 0.6825(3) 0.9362(3) 0.0280(7) Uani 1 1 d . . .
C25 C 1.6598(3) 0.8076(3) 1.0340(3) 0.0386(8) Uani 1 1 d . . .
H25A H 1.6262 0.8542 1.0044 0.058 Uiso 1 1 calc R . .
H25B H 1.7468 0.8437 1.0646 0.058 Uiso 1 1 calc R . .
H25C H 1.6308 0.8033 1.0944 0.058 Uiso 1 1 calc R . .
C26 C 1.6757(3) 0.6904(3) 0.8455(4) 0.0403(9) Uani 1 1 d . . .
H26A H 1.6556 0.6121 0.7857 0.061 Uiso 1 1 calc R . .
H26B H 1.7624 0.7287 0.8814 0.061 Uiso 1 1 calc R . .
H26C H 1.6436 0.7355 0.8123 0.061 Uiso 1 1 calc R . .
C27 C 1.6690(3) 0.6064(3) 0.9857(3) 0.0415(9) Uani 1 1 d . . .
H27A H 1.6322 0.5986 1.0406 0.062 Uiso 1 1 calc R . .
H27B H 1.7556 0.6438 1.0236 0.062 Uiso 1 1 calc R . .
H27C H 1.6493 0.5294 0.9239 0.062 Uiso 1 1 calc R . .
C28 C 1.2747(2) 0.3195(2) 0.6358(2) 0.0192(6) Uani 1 1 d . . .
C29 C 1.1491(3) 0.2366(2) 0.6151(3) 0.0215(6) Uani 1 1 d . . .
H29A H 1.0878 0.2605 0.5815 0.032 Uiso 1 1 calc R . .
H29B H 1.1445 0.2404 0.6874 0.032 Uiso 1 1 calc R . .
H29C H 1.1364 0.1569 0.5632 0.032 Uiso 1 1 calc R . .
C30 C 1.3627(3) 0.2672(3) 0.6838(3) 0.0270(6) Uani 1 1 d . . .
H30A H 1.367 0.2824 0.7613 0.041 Uiso 1 1 calc R . .
H30B H 1.442 0.3034 0.6843 0.041 Uiso 1 1 calc R . .
H30C H 1.3335 0.1832 0.6356 0.041 Uiso 1 1 calc R . .
C31 C 1.2893(3) 0.3114(3) 0.5213(3) 0.0249(6) Uani 1 1 d . . .
H31A H 1.2771 0.2312 0.4713 0.037 Uiso 1 1 calc R . .
H31B H 1.3696 0.3625 0.537 0.037 Uiso 1 1 calc R . .
H31C H 1.2305 0.3355 0.4842 0.037 Uiso 1 1 calc R . .
C40 C 1.4358(10) 0.9193(8) 0.8386(9) 0.055(2) Uani 0.5 1 d P A 1
H40A H 1.483 0.9709 0.919 0.083 Uiso 0.5 1 calc PR A 1
H40B H 1.4304 0.8397 0.8216 0.083 Uiso 0.5 1 calc PR A 1
H40C H 1.3557 0.922 0.8222 0.083 Uiso 0.5 1 calc PR A 1
C41 C 1.4953(7) 0.9585(6) 0.7657(6) 0.0360(15) Uani 0.5 1 d P A 1
C42 C 1.4410(11) 1.0049(9) 0.7017(10) 0.023(2) Uani 0.5 1 d P A 1
H42 H 1.37 1.0164 0.7087 0.028 Uiso 0.5 1 calc PR A 1
C43 C 1.4875(6) 1.0355(6) 0.6266(8) 0.0326(14) Uani 0.5 1 d P A 1
H43 H 1.4475 1.0662 0.5837 0.039 Uiso 0.5 1 calc PR A 1
C44 C 1.5940(7) 1.0201(6) 0.6160(6) 0.0349(15) Uani 0.5 1 d P A 1
H44 H 1.6243 1.0377 0.5637 0.042 Uiso 0.5 1 calc PR A 1
C45 C 1.6532(7) 0.9796(8) 0.6813(8) 0.0389(19) Uani 0.5 1 d P A 1
H45 H 1.7271 0.9731 0.6783 0.047 Uiso 0.5 1 calc PR A 1
C46 C 1.5990(15) 0.9460(11) 0.7570(15) 0.040(3) Uani 0.5 1 d P A 1
H46 H 1.6377 0.9149 0.8003 0.049 Uiso 0.5 1 calc PR A 1
C50 C 1.6833(8) 1.0323(8) 0.6743(8) 0.0322(18) Uani 0.5 1 d P B 2
H50A H 1.6976 0.9656 0.6246 0.048 Uiso 0.5 1 calc PR B 2
H50B H 1.7544 1.0816 0.7426 0.048 Uiso 0.5 1 calc PR B 2
H50C H 1.6656 1.0772 0.634 0.048 Uiso 0.5 1 calc PR B 2
C51 C 1.5768(5) 0.9889(5) 0.7082(5) 0.0190(12) Uani 0.5 1 d P B 2
C52 C 1.4823(9) 1.0335(8) 0.6989(10) 0.019(2) Uani 0.5 1 d P B 2
H52 H 1.485 1.0899 0.6718 0.023 Uiso 0.5 1 calc PR B 2
C53 C 1.3856(7) 0.9926(6) 0.7303(6) 0.0278(15) Uani 0.5 1 d P B 2
H53 H 1.3227 1.021 0.7225 0.033 Uiso 0.5 1 calc PR B 2
C54 C 1.3803(7) 0.9117(7) 0.7723(6) 0.0426(19) Uani 0.5 1 d P B 2
H54 H 1.315 0.8863 0.7939 0.051 Uiso 0.5 1 calc PR B 2
C55 C 1.4750(7) 0.8667(7) 0.7829(7) 0.0421(18) Uani 0.5 1 d P B 2
H55 H 1.4719 0.8115 0.8116 0.05 Uiso 0.5 1 calc PR B 2
C56 C 1.5716(14) 0.9044(9) 0.7508(14) 0.033(3) Uani 0.5 1 d P B 2
H56 H 1.6332 0.8742 0.7572 0.04 Uiso 0.5 1 calc PR B 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 0 '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'
O O 0.0106 0.006 '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'
Sn Sn -0.6537 1.4246 '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
C1 Mo1 C2 74.86(11) . . ?
C1 Mo1 C8 98.43(10) . . ?
C2 Mo1 C8 94.95(11) . . ?
C1 Mo1 C3 132.36(10) . . ?
C2 Mo1 C3 92.61(10) . . ?
C8 Mo1 C3 35.92(10) . . ?
C1 Mo1 C6 92.20(11) . . ?
C2 Mo1 C6 127.33(11) . . ?
C8 Mo1 C6 35.68(10) . . ?
C3 Mo1 C6 59.13(10) . . ?
C1 Mo1 C4 150.52(11) . . ?
C2 Mo1 C4 122.31(10) . . ?
C8 Mo1 C4 59.05(10) . . ?
C3 Mo1 C4 35.28(10) . . ?
C6 Mo1 C4 58.34(10) . . ?
C1 Mo1 C5 118.95(11) . . ?
C2 Mo1 C5 150.47(10) . . ?
C8 Mo1 C5 58.73(10) . . ?
C3 Mo1 C5 58.43(10) . . ?
C6 Mo1 C5 34.88(10) . . ?
C4 Mo1 C5 34.68(10) . . ?
C1 Mo1 P1 114.09(8) . . ?
C2 Mo1 P1 79.32(8) . . ?
C8 Mo1 P1 143.72(7) . . ?
C3 Mo1 P1 108.05(7) . . ?
C6 Mo1 P1 147.96(7) . . ?
C4 Mo1 P1 93.69(7) . . ?
C5 Mo1 P1 113.13(7) . . ?
C1 Mo1 Sn1 78.74(8) . . ?
C2 Mo1 Sn1 121.14(8) . . ?
C8 Mo1 Sn1 140.75(7) . . ?
C3 Mo1 Sn1 141.35(7) . . ?
C6 Mo1 Sn1 105.07(7) . . ?
C4 Mo1 Sn1 106.10(7) . . ?
C5 Mo1 Sn1 88.08(7) . . ?
P1 Mo1 Sn1 65.299(15) . . ?
O4 Sn1 O3 95.28(7) . . ?
O4 Sn1 C7 95.18(8) . . ?
O3 Sn1 C7 102.98(8) . . ?
O4 Sn1 Mo1 128.28(5) . . ?
O3 Sn1 Mo1 87.52(5) . . ?
C7 Sn1 Mo1 134.49(7) . . ?
O4 Sn1 P1 110.41(5) . . ?
O3 Sn1 P1 32.93(5) . . ?
C7 Sn1 P1 127.84(7) . . ?
Mo1 Sn1 P1 54.977(14) . . ?
O4 P1 O3 105.56(10) 2_766 . ?
O4 P1 C14 100.00(11) 2_766 . ?
O3 P1 C14 102.24(11) . . ?
O4 P1 Mo1 111.70(7) 2_766 . ?
O3 P1 Mo1 105.08(7) . . ?
C14 P1 Mo1 129.95(8) . . ?
O4 P1 Sn1 114.56(7) 2_766 . ?
O3 P1 Sn1 45.90(7) . . ?
C14 P1 Sn1 137.13(8) . . ?
Mo1 P1 Sn1 59.724(15) . . ?
P1 O3 Sn1 101.17(9) . . ?
P1 O4 Sn1 130.47(10) 2_766 . ?
O1 C1 Mo1 174.8(2) . . ?
O2 C2 Mo1 176.2(2) . . ?
C4 C3 C8 108.0(3) . . ?
C4 C3 Mo1 74.28(15) . . ?
C8 C3 Mo1 71.41(15) . . ?
C4 C3 H3 126 . . ?
C8 C3 H3 126 . . ?
Mo1 C3 H3 120.1 . . ?
C5 C4 C3 108.1(2) . . ?
C5 C4 Mo1 73.44(15) . . ?
C3 C4 Mo1 70.44(15) . . ?
C5 C4 H4 126 . . ?
C3 C4 H4 126 . . ?
Mo1 C4 H4 121.9 . . ?
C4 C5 C6 108.1(3) . . ?
C4 C5 Mo1 71.88(15) . . ?
C6 C5 Mo1 70.78(16) . . ?
C4 C5 H5 126 . . ?
C6 C5 H5 126 . . ?
Mo1 C5 H5 123 . . ?
C5 C6 C8 108.1(3) . . ?
C5 C6 Mo1 74.34(16) . . ?
C8 C6 Mo1 70.61(16) . . ?
C5 C6 H6 125.9 . . ?
C8 C6 H6 125.9 . . ?
Mo1 C6 H6 120.9 . . ?
C9 C7 C13 118.8(2) . . ?
C9 C7 Sn1 122.66(19) . . ?
C13 C7 Sn1 118.41(19) . . ?
C6 C8 C3 107.7(2) . . ?
C6 C8 Mo1 73.71(15) . . ?
C3 C8 Mo1 72.67(15) . . ?
C6 C8 H8 126.2 . . ?
C3 C8 H8 126.2 . . ?
Mo1 C8 H8 119.4 . . ?
C10 C9 C7 120.2(2) . . ?
C10 C9 H9 119.9 . . ?
C7 C9 H9 119.9 . . ?
C11 C10 C9 120.7(3) . . ?
C11 C10 H10 119.7 . . ?
C9 C10 H10 119.7 . . ?
C10 C11 C12 119.7(3) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C11 C12 C13 119.8(3) . . ?
C11 C12 H12 120.1 . . ?
C13 C12 H12 120.1 . . ?
C12 C13 C7 120.9(3) . . ?
C12 C13 H13 119.6 . . ?
C7 C13 H13 119.6 . . ?
C15 C14 C19 117.4(2) . . ?
C15 C14 P1 119.91(19) . . ?
C19 C14 P1 119.83(19) . . ?
C16 C15 C14 118.9(2) . . ?
C16 C15 C20 112.0(2) . . ?
C14 C15 C20 129.0(2) . . ?
C17 C16 C15 123.3(3) . . ?
C17 C16 H16 118.3 . . ?
C15 C16 H16 118.3 . . ?
C16 C17 C18 116.3(3) . . ?
C16 C17 C24 123.9(3) . . ?
C18 C17 C24 119.6(2) . . ?
C19 C18 C17 124.3(2) . . ?
C19 C18 H18 117.8 . . ?
C17 C18 H18 117.8 . . ?
C18 C19 C14 117.7(2) . . ?
C18 C19 C28 113.3(2) . . ?
C14 C19 C28 128.8(2) . . ?
C21 C20 C22 108.8(2) . . ?
C21 C20 C23 104.0(2) . . ?
C22 C20 C23 108.7(2) . . ?
C21 C20 C15 116.7(2) . . ?
C22 C20 C15 110.4(2) . . ?
C23 C20 C15 107.8(2) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C20 C23 H23A 109.5 . . ?
C20 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C20 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C26 C24 C25 108.6(3) . . ?
C26 C24 C17 109.8(3) . . ?
C25 C24 C17 111.8(2) . . ?
C26 C24 C27 109.2(3) . . ?
C25 C24 C27 109.1(3) . . ?
C17 C24 C27 108.3(2) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C24 C27 H27A 109.5 . . ?
C24 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C24 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C29 C28 C31 111.5(2) . . ?
C29 C28 C30 103.7(2) . . ?
C31 C28 C30 106.4(2) . . ?
C29 C28 C19 112.8(2) . . ?
C31 C28 C19 112.3(2) . . ?
C30 C28 C19 109.5(2) . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28 C31 H31A 109.5 . . ?
C28 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C28 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C46 C41 C42 117.8(10) . . ?
C46 C41 C40 122.3(10) . . ?
C42 C41 C40 119.8(9) . . ?
C41 C42 C43 122.5(10) . . ?
C41 C42 H42 118.7 . . ?
C43 C42 H42 118.7 . . ?
C42 C43 C44 119.5(8) . . ?
C42 C43 H43 120.2 . . ?
C44 C43 H43 120.2 . . ?
C45 C44 C43 119.8(7) . . ?
C45 C44 H44 120.1 . . ?
C43 C44 H44 120.1 . . ?
C44 C45 C46 118.5(9) . . ?
C44 C45 H45 120.8 . . ?
C46 C45 H45 120.8 . . ?
C41 C46 C45 121.7(12) . . ?
C41 C46 H46 119.1 . . ?
C45 C46 H46 119.1 . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
C51 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C51 C56 119.3(9) . . ?
C52 C51 C50 120.3(7) . . ?
C56 C51 C50 120.4(9) . . ?
C53 C52 C51 119.5(9) . . ?
C53 C52 H52 120.3 . . ?
C51 C52 H52 120.3 . . ?
C54 C53 C52 121.6(8) . . ?
C54 C53 H53 119.2 . . ?
C52 C53 H53 119.2 . . ?
C53 C54 C55 119.5(7) . . ?
C53 C54 H54 120.2 . . ?
C55 C54 H54 120.2 . . ?
C56 C55 C54 120.2(8) . . ?
C56 C55 H55 119.9 . . ?
C54 C55 H55 119.9 . . ?
C55 C56 C51 119.8(13) . . ?
C55 C56 H56 120.1 . . ?
C51 C56 H56 120.1 . . ?
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 C1 1.956(3) . ?
Mo1 C2 1.973(3) . ?
Mo1 C8 2.298(3) . ?
Mo1 C3 2.315(3) . ?
Mo1 C6 2.339(3) . ?
Mo1 C4 2.365(3) . ?
Mo1 C5 2.385(3) . ?
Mo1 P1 2.5785(7) . ?
Mo1 Sn1 2.7192(3) . ?
Sn1 O4 2.0458(18) . ?
Sn1 O3 2.0940(18) . ?
Sn1 C7 2.158(2) . ?
Sn1 P1 2.8605(7) . ?
P1 O4 1.5825(18) 2_766 ?
P1 O3 1.5850(18) . ?
P1 C14 1.879(3) . ?
O1 C1 1.163(3) . ?
O2 C2 1.156(3) . ?
O4 P1 1.5825(18) 2_766 ?
C3 C4 1.419(4) . ?
C3 C8 1.423(4) . ?
C3 H3 0.93 . ?
C4 C5 1.416(4) . ?
C4 H4 0.93 . ?
C5 C6 1.416(4) . ?
C5 H5 0.93 . ?
C6 C8 1.421(4) . ?
C6 H6 0.93 . ?
C7 C9 1.393(4) . ?
C7 C13 1.394(4) . ?
C8 H8 0.93 . ?
C9 C10 1.393(4) . ?
C9 H9 0.93 . ?
C10 C11 1.381(4) . ?
C10 H10 0.93 . ?
C11 C12 1.388(4) . ?
C11 H11 0.93 . ?
C12 C13 1.391(4) . ?
C12 H12 0.93 . ?
C13 H13 0.93 . ?
C14 C15 1.426(4) . ?
C14 C19 1.450(4) . ?
C15 C16 1.402(4) . ?
C15 C20 1.564(4) . ?
C16 C17 1.381(4) . ?
C16 H16 0.93 . ?
C17 C18 1.392(4) . ?
C17 C24 1.537(4) . ?
C18 C19 1.386(4) . ?
C18 H18 0.93 . ?
C19 C28 1.555(4) . ?
C20 C21 1.528(4) . ?
C20 C22 1.533(4) . ?
C20 C23 1.554(4) . ?
C21 H21A 0.96 . ?
C21 H21B 0.96 . ?
C21 H21C 0.96 . ?
C22 H22A 0.96 . ?
C22 H22B 0.96 . ?
C22 H22C 0.96 . ?
C23 H23A 0.96 . ?
C23 H23B 0.96 . ?
C23 H23C 0.96 . ?
C24 C26 1.526(5) . ?
C24 C25 1.531(4) . ?
C24 C27 1.538(4) . ?
C25 H25A 0.96 . ?
C25 H25B 0.96 . ?
C25 H25C 0.96 . ?
C26 H26A 0.96 . ?
C26 H26B 0.96 . ?
C26 H26C 0.96 . ?
C27 H27A 0.96 . ?
C27 H27B 0.96 . ?
C27 H27C 0.96 . ?
C28 C29 1.531(4) . ?
C28 C31 1.540(4) . ?
C28 C30 1.548(4) . ?
C29 H29A 0.96 . ?
C29 H29B 0.96 . ?
C29 H29C 0.96 . ?
C30 H30A 0.96 . ?
C30 H30B 0.96 . ?
C30 H30C 0.96 . ?
C31 H31A 0.96 . ?
C31 H31B 0.96 . ?
C31 H31C 0.96 . ?
C40 C41 1.492(11) . ?
C40 H40A 0.96 . ?
C40 H40B 0.96 . ?
C40 H40C 0.96 . ?
C41 C46 1.333(19) . ?
C41 C42 1.363(13) . ?
C42 C43 1.383(12) . ?
C42 H42 0.93 . ?
C43 C44 1.386(10) . ?
C43 H43 0.93 . ?
C44 C45 1.342(12) . ?
C44 H44 0.93 . ?
C45 C46 1.46(2) . ?
C45 H45 0.93 . ?
C46 H46 0.93 . ?
C50 C51 1.513(9) . ?
C50 H50A 0.96 . ?
C50 H50B 0.96 . ?
C50 H50C 0.96 . ?
C51 C52 1.411(13) . ?
C51 C56 1.412(12) . ?
C52 C53 1.383(10) . ?
C52 H52 0.93 . ?
C53 C54 1.362(12) . ?
C53 H53 0.93 . ?
C54 C55 1.419(13) . ?
C54 H54 0.93 . ?
C55 C56 1.376(18) . ?
C55 H55 0.93 . ?
C56 H56 0.93 . ?
