#------------------------------------------------------------------------------
#$Date: 2015-06-07 02:37:11 +0300 (Sun, 07 Jun 2015) $
#$Revision: 138661 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/48/7034857.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_7034857
loop_
_publ_author_name
'Konarev, Dmitri V.'
'Kuzmin, Alexey V.'
'Troyanov, Sergey I.'
'Nakano, Yoshiaki'
'Khasanov, Salavat S.'
'Otsuka, Akihiro'
'Yamochi, Hideki'
'Saito, Gunzi'
'Lyubovskaya, Rimma N.'
_publ_section_title
;
 Anionic coordination complexes of C60 and C70 with cyclopentadienyl and
 pentamethylcyclopentadienyl molybdenum dicarbonyl.
;
_journal_issue                   20
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9672
_journal_page_last               9681
_journal_paper_doi               10.1039/c5dt00970g
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         '(C77 H5 Mo O2) (C36 H30 N P2) 0.5(C6 H14)'
_chemical_formula_sum            'C116 H42 Mo N O2 P2'
_chemical_formula_weight         1639.38
_chemical_name_systematic
;
 ?
;
_chemical_properties_physical    'Air-sensitive, Oxygen-sensitive'
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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-2013
_audit_update_record
;
2015-01-14 deposited with the CCDC.
2015-04-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.917(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9787(10)
_cell_length_b                   41.179(4)
_cell_length_c                   17.2206(16)
_cell_measurement_reflns_used    24300
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      24
_cell_measurement_theta_min      4
_cell_volume                     6948.1(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    WinGX
_computing_publication_material  WinGX
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1104
_diffrn_reflns_av_unetI/netI     0.1381
_diffrn_reflns_laue_measured_fraction_full 0.995
_diffrn_reflns_laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            36997
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.900
_diffrn_reflns_theta_max         24.899
_diffrn_reflns_theta_min         1.558
_exptl_absorpt_coefficient_mu    0.303
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2012/1 - Bruker AXS'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_description       plate
_exptl_crystal_F_000             3332
_exptl_crystal_recrystallization_method Diffusion
_exptl_crystal_size_max          0.271
_exptl_crystal_size_mid          0.261
_exptl_crystal_size_min          0.104
_refine_diff_density_max         0.876
_refine_diff_density_min         -0.999
_refine_diff_density_rms         0.116
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1102
_refine_ls_number_reflns         12038
_refine_ls_number_restraints     1227
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.1448
_refine_ls_R_factor_gt           0.0666
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 w=1/[σ²(Fo²)+(0.0843P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1431
_refine_ls_wR_factor_ref         0.1817
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6647
_reflns_number_total             12038
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5dt00970g2.cif
_cod_data_source_block           MoCp(CO)2_C70_C6H14_PPN
_cod_depositor_comments
'Adding full bibliography for 7034857--7034860.cif.'
_cod_original_cell_volume        6948.1(11)
_cod_database_code               7034857
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_min   0.922
_shelx_estimated_absorpt_t_max   0.969
_shelxl_version_number           2013-2
loop_
_space_group_symop_operation_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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo8 Mo 0.31328(6) 0.05241(2) 0.80908(3) 0.03367(19) Uani 1 1 d . U . . .
O802 O 0.5015(6) 0.03852(13) 0.9707(3) 0.0694(17) Uani 1 1 d . U . . .
O801 O 0.1795(6) 0.09178(12) 0.9273(3) 0.0618(15) Uani 1 1 d . U . . .
C876 C 0.2294(7) 0.07684(16) 0.8828(4) 0.0402(16) Uani 1 1 d . U . . .
C877 C 0.4337(8) 0.04415(16) 0.9094(4) 0.0428(17) Uani 1 1 d . U . . .
C801 C 0.4881(6) 0.08034(13) 0.7760(3) 0.0253(10) Uani 1 1 d . U . . .
C802 C 0.6093(6) 0.09159(13) 0.8312(3) 0.0240(11) Uani 1 1 d . U . . .
C803 C 0.7309(6) 0.08636(14) 0.7991(3) 0.0261(11) Uani 1 1 d . U . . .
C804 C 0.6876(6) 0.07543(14) 0.7186(4) 0.0274(11) Uani 1 1 d . U . . .
C805 C 0.5412(6) 0.07419(13) 0.7023(3) 0.0262(11) Uani 1 1 d . U . . .
C806 C 0.3639(6) 0.10194(14) 0.7672(3) 0.0235(10) Uani 1 1 d . U . . .
C807 C 0.6071(6) 0.11774(14) 0.8824(3) 0.0231(11) Uani 1 1 d . U . . .
C808 C 0.8443(6) 0.10667(15) 0.8198(3) 0.0262(11) Uani 1 1 d . U . . .
C809 C 0.7609(6) 0.08541(14) 0.6604(4) 0.0292(11) Uani 1 1 d . U . . .
C810 C 0.4729(6) 0.08361(14) 0.6275(3) 0.0271(11) Uani 1 1 d . U . . .
C811 C 0.3055(5) 0.11383(14) 0.6870(3) 0.0243(11) Uani 1 1 d . U . . .
C812 C 0.3745(5) 0.13112(13) 0.8158(3) 0.0200(10) Uani 1 1 d . U . . .
C813 C 0.4853(5) 0.13809(13) 0.8735(3) 0.0197(10) Uani 1 1 d . U . . .
C814 C 0.7226(6) 0.13921(14) 0.9015(3) 0.0235(11) Uani 1 1 d . U . . .
C815 C 0.8402(6) 0.13342(15) 0.8712(3) 0.0261(11) Uani 1 1 d . U . . .
C816 C 0.9181(6) 0.11701(15) 0.7586(4) 0.0293(11) Uani 1 1 d . U . . .
C817 C 0.8766(6) 0.10663(15) 0.6814(4) 0.0281(11) Uani 1 1 d . U . . .
C818 C 0.6888(6) 0.09511(15) 0.5841(3) 0.0300(11) Uani 1 1 d . U . . .
C819 C 0.5470(6) 0.09442(14) 0.5689(3) 0.0283(11) Uani 1 1 d . U . . .
C820 C 0.3518(6) 0.10413(14) 0.6204(3) 0.0242(11) Uani 1 1 d . U . . .
C821 C 0.2610(5) 0.14676(14) 0.6916(3) 0.0236(11) Uani 1 1 d . U . . .
C822 C 0.3028(5) 0.15756(14) 0.7719(3) 0.0210(10) Uani 1 1 d . U . . .
C823 C 0.5290(6) 0.17110(14) 0.8887(3) 0.0210(10) Uani 1 1 d . U . . .
C824 C 0.6739(6) 0.17202(14) 0.9057(3) 0.0229(11) Uani 1 1 d . U . . .
C825 C 0.9114(5) 0.16015(15) 0.8442(3) 0.0264(11) Uani 1 1 d . U . . .
C826 C 0.9601(5) 0.15019(15) 0.7748(3) 0.0275(11) Uani 1 1 d . U . . .
C827 C 0.8783(6) 0.12912(15) 0.6180(3) 0.0283(11) Uani 1 1 d . U . . .
C828 C 0.7608(6) 0.12220(15) 0.5575(3) 0.0277(11) Uani 1 1 d . U . . .
C829 C 0.4732(6) 0.12116(14) 0.5246(3) 0.0261(11) Uani 1 1 d . U . . .
C830 C 0.3543(6) 0.12658(14) 0.5565(3) 0.0255(11) Uani 1 1 d . U . . .
C831 C 0.3350(5) 0.19071(13) 0.7899(3) 0.0190(10) Uani 1 1 d . U . . .
C832 C 0.4526(6) 0.19790(13) 0.8510(3) 0.0204(10) Uani 1 1 d . U . . .
C833 C 0.7470(6) 0.19898(14) 0.8861(3) 0.0236(11) Uani 1 1 d . U . . .
C834 C 0.8699(6) 0.19293(15) 0.8528(3) 0.0263(11) Uani 1 1 d . U . . .
C835 C 0.9683(5) 0.17228(15) 0.7132(3) 0.0277(11) Uani 1 1 d . U . . .
C836 C 0.9248(5) 0.16149(16) 0.6310(3) 0.0284(11) Uani 1 1 d . U . . .
C837 C 0.6899(6) 0.14732(15) 0.5093(3) 0.0253(11) Uani 1 1 d . U . . .
C838 C 0.5406(6) 0.14644(14) 0.4930(3) 0.0242(11) Uani 1 1 d . U . . .
C839 C 0.2983(5) 0.15841(14) 0.5568(3) 0.0242(11) Uani 1 1 d . U . . .
C840 C 0.2498(5) 0.16887(14) 0.6279(3) 0.0238(11) Uani 1 1 d . U . . .
C841 C 0.2542(5) 0.20232(14) 0.6470(3) 0.0234(11) Uani 1 1 d . U . . .
C842 C 0.2956(5) 0.21281(13) 0.7276(3) 0.0209(10) Uani 1 1 d . U . . .
C843 C 0.5243(6) 0.22693(14) 0.8462(3) 0.0241(11) Uani 1 1 d . U . . .
C844 C 0.6707(6) 0.22750(14) 0.8629(3) 0.0239(11) Uani 1 1 d . U . . .
C845 C 0.9069(5) 0.21597(15) 0.7990(3) 0.0278(11) Uani 1 1 d . U . . .
C846 C 0.9568(5) 0.20567(15) 0.7297(3) 0.0277(11) Uani 1 1 d . U . . .
C847 C 0.8727(6) 0.18477(15) 0.5725(3) 0.0277(11) Uani 1 1 d . U . . .
C848 C 0.7554(6) 0.17776(15) 0.5129(3) 0.0264(11) Uani 1 1 d . U . . .
C849 C 0.4687(6) 0.17637(15) 0.4782(3) 0.0244(11) Uani 1 1 d . U . . .
C850 C 0.3496(5) 0.18210(14) 0.5109(3) 0.0237(11) Uani 1 1 d . U . . .
C851 C 0.3659(6) 0.24374(14) 0.7263(3) 0.0251(11) Uani 1 1 d . U . . .
C852 C 0.4778(6) 0.25046(13) 0.7841(3) 0.0257(11) Uani 1 1 d . U . . .
C853 C 0.7156(6) 0.25171(14) 0.8117(3) 0.0278(11) Uani 1 1 d . U . . .
C854 C 0.8314(6) 0.24567(15) 0.7801(3) 0.0297(11) Uani 1 1 d . U . . .
C855 C 0.9099(6) 0.22916(15) 0.6687(3) 0.0279(11) Uani 1 1 d . U . . .
C856 C 0.8702(6) 0.21919(15) 0.5911(3) 0.0287(11) Uani 1 1 d . U . . .
C857 C 0.6809(6) 0.20775(15) 0.4938(3) 0.0252(11) Uani 1 1 d . U . . .
C858 C 0.5390(6) 0.20682(15) 0.4769(3) 0.0249(11) Uani 1 1 d . U . . .
C859 C 0.3456(6) 0.21634(14) 0.5295(3) 0.0266(11) Uani 1 1 d . U . . .
C860 C 0.2999(6) 0.22637(14) 0.5966(3) 0.0261(11) Uani 1 1 d . U . . .
C861 C 0.3664(6) 0.25207(14) 0.6444(3) 0.0260(11) Uani 1 1 d . U . . .
C862 C 0.5972(6) 0.26616(14) 0.7634(3) 0.0274(11) Uani 1 1 d . U . . .
C863 C 0.8341(6) 0.25428(14) 0.6998(3) 0.0288(11) Uani 1 1 d . U . . .
C864 C 0.7517(6) 0.23341(15) 0.5418(3) 0.0281(11) Uani 1 1 d . U . . .
C865 C 0.4626(6) 0.23197(14) 0.5074(3) 0.0261(11) Uani 1 1 d . U . . .
C866 C 0.4810(6) 0.26732(14) 0.6241(4) 0.0285(11) Uani 1 1 d . U . . .
C867 C 0.5988(6) 0.27410(14) 0.6853(3) 0.0291(11) Uani 1 1 d . U . . .
C868 C 0.7193(6) 0.26825(14) 0.6525(3) 0.0280(11) Uani 1 1 d . U . . .
C869 C 0.6767(6) 0.25754(14) 0.5722(3) 0.0279(11) Uani 1 1 d . U . . .
C870 C 0.5302(6) 0.25697(14) 0.5550(3) 0.0275(11) Uani 1 1 d . U . . .
C871 C 0.3110(7) 0.01458(15) 0.7054(3) 0.085(2) Uani 1 1 d G U . . .
H871 H 0.3828 0.0132 0.6765 0.102 Uiso 1 1 calc R U . . .
C872 C 0.3034(6) -0.00266(12) 0.7759(3) 0.0711(19) Uani 1 1 d G U . . .
H872 H 0.3693 -0.0176 0.8023 0.085 Uiso 1 1 calc R U . . .
C873 C 0.1800(6) 0.00628(13) 0.7999(3) 0.0588(18) Uani 1 1 d G U . . .
H873 H 0.1488 -0.0016 0.8453 0.071 Uiso 1 1 calc R U . . .
C874 C 0.1113(5) 0.02904(13) 0.7444(4) 0.076(2) Uani 1 1 d G U . . .
H874 H 0.0261 0.0391 0.7459 0.092 Uiso 1 1 calc R U . . .
C875 C 0.1922(8) 0.03417(13) 0.6859(3) 0.085(2) Uani 1 1 d G U . . .
H875 H 0.1708 0.0482 0.6416 0.102 Uiso 1 1 calc R U . . .
C207 C 0.1107(5) 0.08090(13) 0.3052(3) 0.0214(12) Uani 1 1 d . U . . .
C208 C 0.1419(6) 0.09907(16) 0.3739(3) 0.0341(16) Uani 1 1 d . U . . .
H208 H 0.2154 0.1141 0.3799 0.041 Uiso 1 1 calc R U . . .
C209 C 0.0690(6) 0.09585(16) 0.4336(3) 0.0326(15) Uani 1 1 d . U . . .
H209 H 0.0910 0.1090 0.4796 0.039 Uiso 1 1 calc R U . . .
C210 C -0.0348(7) 0.07392(17) 0.4270(4) 0.0412(18) Uani 1 1 d . U . . .
H210 H -0.0830 0.0709 0.4690 0.049 Uiso 1 1 calc R U . . .
C211 C -0.0682(9) 0.0563(2) 0.3589(5) 0.093(4) Uani 1 1 d . U . . .
H211 H -0.1423 0.0415 0.3528 0.112 Uiso 1 1 calc R U . . .
C212 C 0.0046(8) 0.0599(2) 0.2985(5) 0.072(3) Uani 1 1 d . U . . .
H212 H -0.0202 0.0474 0.2517 0.086 Uiso 1 1 calc R U . . .
C201 C 0.3663(14) 0.1005(4) 0.2690(9) 0.0229(18) Uani 0.592(14) 1 d . U P A 1
C202 C 0.4213(16) 0.1281(3) 0.2405(8) 0.025(2) Uani 0.592(14) 1 d . U P A 1
H202 H 0.3682 0.1408 0.1999 0.031 Uiso 0.592(14) 1 calc R U P A 1
C203 C 0.5562(15) 0.1369(3) 0.2726(8) 0.027(2) Uani 0.592(14) 1 d . U P A 1
H203 H 0.5943 0.1560 0.2548 0.032 Uiso 0.592(14) 1 calc R U P A 1
C204 C 0.6338(14) 0.1177(3) 0.3300(8) 0.025(2) Uani 0.592(14) 1 d . U P A 1
H204 H 0.7256 0.1236 0.3508 0.030 Uiso 0.592(14) 1 calc R U P A 1
C205 C 0.5795(12) 0.0899(3) 0.3578(7) 0.028(2) Uani 0.592(14) 1 d . U P A 1
H205 H 0.6338 0.0768 0.3970 0.034 Uiso 0.592(14) 1 calc R U P A 1
C206 C 0.4448(12) 0.0815(3) 0.3277(7) 0.027(2) Uani 0.592(14) 1 d . U P A 1
H206 H 0.4061 0.0628 0.3471 0.033 Uiso 0.592(14) 1 calc R U P A 1
C107 C 0.3780(15) 0.0949(4) 0.2648(10) 0.0229(18) Uani 0.408(14) 1 d G U P A 2
C108 C 0.430(2) 0.1253(4) 0.2618(11) 0.025(2) Uani 0.408(14) 1 d G U P A 2
H108 H 0.3747 0.1424 0.2363 0.031 Uiso 0.408(14) 1 calc R U P A 2
C109 C 0.567(2) 0.1314(3) 0.2964(11) 0.027(2) Uani 0.408(14) 1 d G U P A 2
H109 H 0.6020 0.1528 0.2954 0.032 Uiso 0.408(14) 1 calc R U P A 2
C110 C 0.6482(15) 0.1077(4) 0.3306(9) 0.025(2) Uani 0.408(14) 1 d G U P A 2
H110 H 0.7414 0.1121 0.3517 0.030 Uiso 0.408(14) 1 calc R U P A 2
C111 C 0.5977(14) 0.0774(4) 0.3352(9) 0.028(2) Uani 0.408(14) 1 d G U P A 2
H111 H 0.6550 0.0606 0.3606 0.034 Uiso 0.408(14) 1 calc R U P A 2
C112 C 0.4619(14) 0.0710(4) 0.3026(10) 0.027(2) Uani 0.408(14) 1 d G U P A 2
H112 H 0.4266 0.0497 0.3066 0.033 Uiso 0.408(14) 1 calc R U P A 2
C213 C 0.1976(15) 0.0486(2) 0.1723(7) 0.0250(13) Uani 0.493(8) 1 d DG U P A 1
C214 C 0.1802(14) 0.0191(2) 0.2082(5) 0.045(3) Uani 0.493(8) 1 d DG U P A 1
H214 H 0.1708 0.0185 0.2621 0.053 Uiso 0.493(8) 1 calc R U P A 1
C215 C 0.1766(15) -0.0096(2) 0.1654(7) 0.054(3) Uani 0.493(8) 1 d DG U P A 1
H215 H 0.1648 -0.0298 0.1899 0.065 Uiso 0.493(8) 1 calc R U P A 1
C216 C 0.1905(19) -0.0088(3) 0.0866(7) 0.059(4) Uani 0.493(8) 1 d DG U P A 1
H216 H 0.1880 -0.0284 0.0573 0.070 Uiso 0.493(8) 1 calc R U P A 1
C217 C 0.208(2) 0.0207(3) 0.0507(6) 0.059(4) Uani 0.493(8) 1 d DG U P A 1
H217 H 0.2173 0.0213 -0.0032 0.071 Uiso 0.493(8) 1 calc R U P A 1
C218 C 0.2115(17) 0.0494(3) 0.0935(7) 0.040(4) Uani 0.493(8) 1 d DG U P A 1
H218 H 0.2234 0.0696 0.0690 0.048 Uiso 0.493(8) 1 calc R U P A 1
C101 C 0.2034(16) 0.0509(2) 0.1722(6) 0.0250(13) Uani 0.507(8) 1 d D U P A 2
C102 C 0.2709(15) 0.0240(2) 0.2094(5) 0.045(3) Uani 0.507(8) 1 d D U P A 2
H102 H 0.3075 0.0246 0.2645 0.053 Uiso 0.507(8) 1 calc R U P A 2
C103 C 0.2848(15) -0.0039(2) 0.1661(6) 0.054(3) Uani 0.507(8) 1 d D U P A 2
H103 H 0.3309 -0.0223 0.1915 0.065 Uiso 0.507(8) 1 calc R U P A 2
C104 C 0.231(2) -0.0048(3) 0.0855(6) 0.059(4) Uani 0.507(8) 1 d D U P A 2
H104 H 0.2377 -0.0241 0.0562 0.070 Uiso 0.507(8) 1 calc R U P A 2
C105 C 0.168(2) 0.0225(3) 0.0477(5) 0.059(4) Uani 0.507(8) 1 d D U P A 2
H105 H 0.1335 0.0221 -0.0076 0.071 Uiso 0.507(8) 1 calc R U P A 2
C106 C 0.1547(17) 0.0505(3) 0.0910(6) 0.040(4) Uani 0.507(8) 1 d D U P A 2
H106 H 0.1125 0.0693 0.0651 0.048 Uiso 0.507(8) 1 calc R U P A 2
C219 C 0.0790(5) 0.16871(13) 0.0768(3) 0.0189(12) Uani 1 1 d . U . . .
C220 C 0.0276(5) 0.20012(13) 0.0633(3) 0.0196(12) Uani 1 1 d . U . . .
H220 H -0.0385 0.2078 0.0919 0.023 Uiso 1 1 calc R U . . .
C221 C 0.0717(5) 0.22021(13) 0.0087(3) 0.0193(12) Uani 1 1 d . U . . .
H221 H 0.0365 0.2416 0.0001 0.023 Uiso 1 1 calc R U . . .
C222 C 0.1669(5) 0.20894(15) -0.0329(3) 0.0236(13) Uani 1 1 d . U . . .
H222 H 0.1981 0.2227 -0.0699 0.028 Uiso 1 1 calc R U . . .
C223 C 0.2173(6) 0.17804(15) -0.0214(3) 0.0299(15) Uani 1 1 d . U . . .
H223 H 0.2824 0.1706 -0.0510 0.036 Uiso 1 1 calc R U . . .
C224 C 0.1746(6) 0.15748(15) 0.0327(3) 0.0288(14) Uani 1 1 d . U . . .
H224 H 0.2096 0.1360 0.0399 0.035 Uiso 1 1 calc R U . . .
C225 C 0.0297(5) 0.16680(13) 0.2360(3) 0.0177(12) Uani 1 1 d . U . . .
C226 C 0.1331(6) 0.18937(14) 0.2605(3) 0.0239(13) Uani 1 1 d . U . . .
H226 H 0.1972 0.1939 0.2276 0.029 Uiso 1 1 calc R U . . .
C227 C 0.1437(6) 0.20512(14) 0.3311(3) 0.0258(14) Uani 1 1 d . U . . .
H227 H 0.2143 0.2206 0.3468 0.031 Uiso 1 1 calc R U . . .
C228 C 0.0522(6) 0.19861(14) 0.3797(3) 0.0235(13) Uani 1 1 d . U . . .
H228 H 0.0612 0.2091 0.4296 0.028 Uiso 1 1 calc R U . . .
C229 C -0.0528(6) 0.17681(16) 0.3561(3) 0.0317(15) Uani 1 1 d . U . . .
H229 H -0.1179 0.1729 0.3887 0.038 Uiso 1 1 calc R U . . .
C230 C -0.0625(6) 0.16084(16) 0.2850(3) 0.0308(15) Uani 1 1 d . U . . .
H230 H -0.1336 0.1455 0.2694 0.037 Uiso 1 1 calc R U . . .
C231 C -0.1429(6) 0.12829(14) 0.1174(3) 0.0245(13) Uani 1 1 d . U . . .
C232 C -0.1675(8) 0.09588(16) 0.1062(4) 0.057(2) Uani 1 1 d . U . . .
H232 H -0.0932 0.0811 0.1134 0.068 Uiso 1 1 calc R U . . .
C233 C -0.2994(9) 0.08439(19) 0.0845(5) 0.078(3) Uani 1 1 d . U . . .
H233 H -0.3151 0.0618 0.0768 0.094 Uiso 1 1 calc R U . . .
C234 C -0.4087(7) 0.10561(19) 0.0740(4) 0.052(2) Uani 1 1 d . U . . .
H234 H -0.4995 0.0976 0.0608 0.063 Uiso 1 1 calc R U . . .
C235 C -0.3847(6) 0.13876(17) 0.0827(3) 0.0361(16) Uani 1 1 d . U . . .
H235 H -0.4585 0.1537 0.0741 0.043 Uiso 1 1 calc R U . . .
C236 C -0.2521(6) 0.14973(15) 0.1042(3) 0.0285(14) Uani 1 1 d . U . . .
H236 H -0.2353 0.1724 0.1099 0.034 Uiso 1 1 calc R U . . .
N201 N 0.1343(5) 0.11379(11) 0.1621(3) 0.0264(11) Uani 1 1 d . U . . .
P201 P 0.19806(15) 0.08727(4) 0.22451(9) 0.0213(4) Uani 1 1 d . U . . .
P202 P 0.02898(15) 0.14269(4) 0.14904(8) 0.0203(4) Uani 1 1 d . U . . .
C1S C -0.2163(16) 0.0093(4) 0.5128(9) 0.0527(18) Uani 0.486(8) 1 d D U P B 1
H1S1 H -0.1246 0.0001 0.5290 0.079 Uiso 0.486(8) 1 calc R U P B 1
H1S2 H -0.2128 0.0328 0.5208 0.079 Uiso 0.486(8) 1 calc R U P B 1
H1S3 H -0.2503 0.0045 0.4567 0.079 Uiso 0.486(8) 1 calc R U P B 1
C3S C -0.4274(7) 0.0056(4) 0.4972(8) 0.0527(18) Uani 0.486(8) 1 d D U P B 1
H3S1 H -0.4079 -0.0019 0.4459 0.063 Uiso 0.486(8) 1 calc R U P B 1
H3S2 H -0.4267 0.0296 0.4965 0.063 Uiso 0.486(8) 1 calc R U P B 1
C2S C -0.3113(12) -0.0057(4) 0.5620(8) 0.0527(18) Uani 0.486(8) 1 d D U P B 1
H2S1 H -0.3088 0.0049 0.6138 0.063 Uiso 0.486(8) 1 calc R U P B 1
H2S2 H -0.3033 -0.0296 0.5676 0.063 Uiso 0.486(8) 1 calc R U P B 1
C3D C -0.4537(12) -0.0075(4) 0.5356(5) 0.0527(18) Uani 0.514(8) 1 d D U P B 2
H3D1 H -0.5009 -0.0266 0.5526 0.063 Uiso 0.514(8) 1 calc R U P B 2
H3D2 H -0.4415 0.0084 0.5794 0.063 Uiso 0.514(8) 1 calc R U P B 2
C2D C -0.3128(13) -0.0183(4) 0.5235(9) 0.0527(18) Uani 0.514(8) 1 d D U P B 2
H2D1 H -0.3186 -0.0216 0.4661 0.063 Uiso 0.514(8) 1 calc R U P B 2
H2D2 H -0.2946 -0.0398 0.5490 0.063 Uiso 0.514(8) 1 calc R U P B 2
C1D C -0.1821(16) 0.0038(4) 0.5537(9) 0.0527(18) Uani 0.514(8) 1 d . U P B 2
H1D1 H -0.1013 -0.0066 0.5399 0.079 Uiso 0.514(8) 1 calc R U P B 2
H1D2 H -0.1691 0.0063 0.6113 0.079 Uiso 0.514(8) 1 calc R U P B 2
H1D3 H -0.1956 0.0252 0.5286 0.079 Uiso 0.514(8) 1 calc R U P 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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 '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'
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
C876 Mo8 C877 77.2(3) . .
C876 Mo8 C801 110.7(2) . .
C877 Mo8 C801 86.3(3) . .
C876 Mo8 C806 83.7(2) . .
C877 Mo8 C806 107.8(2) . .
C801 Mo8 C806 39.19(19) . .
C876 Mo8 C873 99.1(2) . .
C877 Mo8 C873 99.7(2) . .
C801 Mo8 C873 150.2(2) . .
C806 Mo8 C873 152.3(2) . .
C876 Mo8 C874 95.0(3) . .
C877 Mo8 C874 133.7(3) . .
C801 Mo8 C874 137.3(2) . .
C806 Mo8 C874 116.7(2) . .
C873 Mo8 C874 35.74(7) . .
C876 Mo8 C872 131.5(2) . .
C877 Mo8 C872 92.2(2) . .
C801 Mo8 C872 115.7(2) . .
C806 Mo8 C872 143.4(2) . .
C873 Mo8 C872 35.61(7) . .
C874 Mo8 C872 59.14(8) . .
C876 Mo8 C875 123.1(3) . .
C877 Mo8 C875 150.7(3) . .
C801 Mo8 C875 103.0(2) . .
C806 Mo8 C875 96.23(18) . .
C873 Mo8 C875 59.03(8) . .
C874 Mo8 C875 35.35(7) . .
C872 Mo8 C875 58.64(8) . .
C876 Mo8 C871 153.6(2) . .
C877 Mo8 C871 118.2(3) . .
C801 Mo8 C871 92.46(19) . .
C806 Mo8 C871 109.0(2) . .
C873 Mo8 C871 58.89(8) . .
C874 Mo8 C871 58.72(8) . .
C872 Mo8 C871 35.15(7) . .
C875 Mo8 C871 35.01(7) . .
O801 C876 Mo8 179.5(6) . .
O802 C877 Mo8 177.1(6) . .
C802 C801 C805 102.9(5) . .
C802 C801 C806 116.1(5) . .
C805 C801 C806 115.7(5) . .
C802 C801 Mo8 125.6(4) . .
C805 C801 Mo8 123.2(4) . .
C806 C801 Mo8 70.4(3) . .
C807 C802 C803 118.3(5) . .
C807 C802 C801 123.0(5) . .
C803 C802 C801 110.8(5) . .
C808 C803 C802 120.8(5) . .
C808 C803 C804 120.7(5) . .
C802 C803 C804 107.1(5) . .
C809 C804 C805 121.2(5) . .
C809 C804 C803 119.4(6) . .
C805 C804 C803 107.8(5) . .
C810 C805 C804 118.1(5) . .
C810 C805 C801 123.4(5) . .
C804 C805 C801 110.0(5) . .
C812 C806 C811 103.7(5) . .
C812 C806 C801 117.3(5) . .
C811 C806 C801 117.3(5) . .
C812 C806 Mo8 124.0(4) . .
C811 C806 Mo8 121.8(4) . .
C801 C806 Mo8 70.4(3) . .
C802 C807 C814 120.6(5) . .
C802 C807 C813 119.3(5) . .
C814 C807 C813 106.6(5) . .
C803 C808 C815 120.4(5) . .
C803 C808 C816 119.1(5) . .
C815 C808 C816 107.6(5) . .
C804 C809 C818 119.8(6) . .
C804 C809 C817 119.9(5) . .
C818 C809 C817 107.5(5) . .
C805 C810 C819 120.7(5) . .
C805 C810 C820 119.4(5) . .
C819 C810 C820 106.9(5) . .
C820 C811 C821 118.5(5) . .
C820 C811 C806 123.3(5) . .
C821 C811 C806 109.4(5) . .
C813 C812 C822 118.4(5) . .
C813 C812 C806 123.4(5) . .
C822 C812 C806 110.4(5) . .
C812 C813 C823 120.4(5) . .
C812 C813 C807 119.8(5) . .
C823 C813 C807 107.8(5) . .
C815 C814 C807 120.3(5) . .
C815 C814 C824 119.7(5) . .
C807 C814 C824 108.8(5) . .
C814 C815 C808 119.5(5) . .
C814 C815 C825 119.6(6) . .
C808 C815 C825 108.6(5) . .
C817 C816 C826 120.1(6) . .
C817 C816 C808 120.3(6) . .
C826 C816 C808 107.8(5) . .
C816 C817 C827 119.2(6) . .
C816 C817 C809 120.6(6) . .
C827 C817 C809 109.0(5) . .
C819 C818 C809 119.0(6) . .
C819 C818 C828 120.3(6) . .
C809 C818 C828 108.2(5) . .
C818 C819 C810 121.1(6) . .
C818 C819 C829 118.7(6) . .
C810 C819 C829 109.0(5) . .
C811 C820 C830 120.5(5) . .
C811 C820 C810 120.1(5) . .
C830 C820 C810 107.6(5) . .
C840 C821 C811 123.1(5) . .
C840 C821 C822 120.9(5) . .
C811 C821 C822 108.0(5) . .
C831 C822 C812 122.9(5) . .
C831 C822 C821 121.2(5) . .
C812 C822 C821 107.3(5) . .
C824 C823 C832 120.6(5) . .
C824 C823 C813 109.0(5) . .
C832 C823 C813 122.2(5) . .
C833 C824 C823 121.8(5) . .
C833 C824 C814 122.2(5) . .
C823 C824 C814 107.7(5) . .
C834 C825 C826 120.5(5) . .
C834 C825 C815 121.4(5) . .
C826 C825 C815 108.5(5) . .
C835 C826 C825 121.3(6) . .
C835 C826 C816 121.5(5) . .
C825 C826 C816 107.5(5) . .
C836 C827 C817 122.5(5) . .
C836 C827 C828 119.9(5) . .
C817 C827 C828 107.3(5) . .
C837 C828 C827 121.5(6) . .
C837 C828 C818 121.5(5) . .
C827 C828 C818 107.9(5) . .
C838 C829 C830 122.1(6) . .
C838 C829 C819 122.1(5) . .
C830 C829 C819 107.1(5) . .
C829 C830 C839 120.3(5) . .
C829 C830 C820 109.3(5) . .
C839 C830 C820 121.6(5) . .
C842 C831 C822 115.9(5) . .
C842 C831 C832 119.5(5) . .
C822 C831 C832 118.1(5) . .
C843 C832 C823 116.8(5) . .
C843 C832 C831 118.8(5) . .
C823 C832 C831 117.5(5) . .
C824 C833 C844 116.6(5) . .
C824 C833 C834 118.0(5) . .
C844 C833 C834 118.3(5) . .
C845 C834 C825 116.5(5) . .
C845 C834 C833 118.7(5) . .
C825 C834 C833 118.7(5) . .
C826 C835 C846 117.2(5) . .
C826 C835 C836 118.7(5) . .
C846 C835 C836 117.9(5) . .
C827 C836 C847 117.4(5) . .
C827 C836 C835 117.8(5) . .
C847 C836 C835 118.9(6) . .
C848 C837 C828 116.3(5) . .
C848 C837 C838 118.5(5) . .
C828 C837 C838 117.9(5) . .
C829 C838 C849 116.7(5) . .
C829 C838 C837 119.3(5) . .
C849 C838 C837 118.2(5) . .
C850 C839 C830 116.7(5) . .
C850 C839 C840 118.5(5) . .
C830 C839 C840 117.8(5) . .
C821 C840 C841 116.9(5) . .
C821 C840 C839 118.0(5) . .
C841 C840 C839 118.7(5) . .
C840 C841 C842 120.6(5) . .
C840 C841 C860 121.7(5) . .
C842 C841 C860 107.9(5) . .
C831 C842 C841 122.0(5) . .
C831 C842 C851 120.9(5) . .
C841 C842 C851 107.4(5) . .
C832 C843 C844 120.9(5) . .
C832 C843 C852 121.1(5) . .
C844 C843 C852 107.9(5) . .
C833 C844 C843 121.1(5) . .
C833 C844 C853 121.9(5) . .
C843 C844 C853 107.9(5) . .
C834 C845 C846 121.1(6) . .
C834 C845 C854 121.6(5) . .
C846 C845 C854 108.1(5) . .
C835 C846 C855 122.3(5) . .
C835 C846 C845 120.4(5) . .
C855 C846 C845 106.9(5) . .
C836 C847 C848 120.9(5) . .
C836 C847 C856 121.5(5) . .
C848 C847 C856 108.0(5) . .
C837 C848 C847 121.4(5) . .
C837 C848 C857 122.3(5) . .
C847 C848 C857 107.8(5) . .
C838 C849 C850 120.1(5) . .
C838 C849 C858 121.8(5) . .
C850 C849 C858 107.9(5) . .
C839 C850 C849 121.6(5) . .
C839 C850 C859 121.4(5) . .
C849 C850 C859 107.9(5) . .
C852 C851 C861 120.2(5) . .
C852 C851 C842 119.4(5) . .
C861 C851 C842 108.3(5) . .
C851 C852 C843 120.0(5) . .
C851 C852 C862 120.1(5) . .
C843 C852 C862 108.3(5) . .
C854 C853 C862 120.0(5) . .
C854 C853 C844 119.2(5) . .
C862 C853 C844 108.7(5) . .
C853 C854 C863 120.2(6) . .
C853 C854 C845 120.1(5) . .
C863 C854 C845 108.9(5) . .
C856 C855 C846 120.0(6) . .
C856 C855 C863 119.8(6) . .
C846 C855 C863 109.3(5) . .
C855 C856 C864 120.1(6) . .
C855 C856 C847 119.3(6) . .
C864 C856 C847 108.2(5) . .
C858 C857 C864 120.6(5) . .
C858 C857 C848 118.9(5) . .
C864 C857 C848 108.7(5) . .
C857 C858 C849 120.1(5) . .
C857 C858 C865 119.4(5) . .
C849 C858 C865 109.0(5) . .
C860 C859 C865 119.8(5) . .
C860 C859 C850 120.2(5) . .
C865 C859 C850 108.5(5) . .
C859 C860 C861 120.9(5) . .
C859 C860 C841 119.2(5) . .
C861 C860 C841 109.1(5) . .
C866 C861 C860 120.0(5) . .
C866 C861 C851 120.0(5) . .
C860 C861 C851 107.4(5) . .
C867 C862 C853 119.9(6) . .
C867 C862 C852 120.1(5) . .
C853 C862 C852 107.2(5) . .
C868 C863 C854 120.1(5) . .
C868 C863 C855 120.5(5) . .
C854 C863 C855 106.7(5) . .
C869 C864 C857 119.7(5) . .
C869 C864 C856 120.2(5) . .
C857 C864 C856 107.3(5) . .
C870 C865 C858 120.6(5) . .
C870 C865 C859 119.7(5) . .
C858 C865 C859 106.6(5) . .
C861 C866 C870 119.7(6) . .
C861 C866 C867 119.4(5) . .
C870 C866 C867 107.7(5) . .
C862 C867 C868 120.2(6) . .
C862 C867 C866 120.2(5) . .
C868 C867 C866 107.7(5) . .
C863 C868 C869 119.7(6) . .
C863 C868 C867 119.5(5) . .
C869 C868 C867 108.1(5) . .
C864 C869 C870 120.3(5) . .
C864 C869 C868 119.7(6) . .
C870 C869 C868 108.0(5) . .
C865 C870 C866 119.9(5) . .
C865 C870 C869 119.3(5) . .
C866 C870 C869 108.5(5) . .
C875 C871 C872 108.0 . .
C875 C871 Mo8 72.1(2) . .
C872 C871 Mo8 71.29(19) . .
C875 C871 H871 126.0 . .
C872 C871 H871 126.0 . .
Mo8 C871 H871 122.3 . .
C873 C872 C871 108.0 . .
C873 C872 Mo8 71.1(2) . .
C871 C872 Mo8 73.56(19) . .
C873 C872 H872 126.0 . .
C871 C872 H872 126.0 . .
Mo8 C872 H872 121.1 . .
C874 C873 C872 108.0 . .
C874 C873 Mo8 72.6(2) . .
C872 C873 Mo8 73.3(2) . .
C874 C873 H873 126.0 . .
C872 C873 H873 126.0 . .
Mo8 C873 H873 119.9 . .
C873 C874 C875 108.0 . .
C873 C874 Mo8 71.66(19) . .
C875 C874 Mo8 73.71(19) . .
C873 C874 H874 126.0 . .
C875 C874 H874 126.0 . .
Mo8 C874 H874 120.4 . .
C871 C875 C874 108.0 . .
C871 C875 Mo8 72.9(2) . .
C874 C875 Mo8 70.94(19) . .
C871 C875 H875 126.0 . .
C874 C875 H875 126.0 . .
Mo8 C875 H875 121.9 . .
C212 C207 C208 117.6(6) . .
C212 C207 P201 120.9(5) . .
C208 C207 P201 121.3(4) . .
C209 C208 C207 121.4(6) . .
C209 C208 H208 119.3 . .
C207 C208 H208 119.3 . .
C210 C209 C208 120.2(6) . .
C210 C209 H209 119.9 . .
C208 C209 H209 119.9 . .
C209 C210 C211 118.7(6) . .
C209 C210 H210 120.6 . .
C211 C210 H210 120.6 . .
C210 C211 C212 120.8(7) . .
C210 C211 H211 119.6 . .
C212 C211 H211 119.6 . .
C207 C212 C211 121.0(7) . .
C207 C212 H212 119.5 . .
C211 C212 H212 119.5 . .
C202 C201 C206 120.6(9) . .
C202 C201 P201 119.9(10) . .
C206 C201 P201 119.3(10) . .
C201 C202 C203 119.1(9) . .
C201 C202 H202 120.5 . .
C203 C202 H202 120.5 . .
C204 C203 C202 120.0(10) . .
C204 C203 H203 120.0 . .
C202 C203 H203 120.0 . .
C203 C204 C205 121.0(10) . .
C203 C204 H204 119.5 . .
C205 C204 H204 119.5 . .
C206 C205 C204 119.3(10) . .
C206 C205 H205 120.4 . .
C204 C205 H205 120.4 . .
C205 C206 C201 120.1(10) . .
C205 C206 H206 119.9 . .
C201 C206 H206 119.9 . .
C108 C107 C112 118.3 . .
C108 C107 P201 120.0(9) . .
C112 C107 P201 121.6(10) . .
C107 C108 C109 119.8 . .
C107 C108 H108 120.1 . .
C109 C108 H108 120.1 . .
C110 C109 C108 121.2 . .
C110 C109 H109 119.4 . .
C108 C109 H109 119.4 . .
C109 C110 C111 119.9 . .
C109 C110 H110 120.1 . .
C111 C110 H110 120.1 . .
C110 C111 C112 119.9 . .
C110 C111 H111 120.1 . .
C112 C111 H111 120.1 . .
C107 C112 C111 120.9 . .
C107 C112 H112 119.6 . .
C111 C112 H112 119.6 . .
C214 C213 C218 120.0 . .
C214 C213 P201 122.1(7) . .
C218 C213 P201 117.8(7) . .
C213 C214 C215 120.0 . .
C213 C214 H214 120.0 . .
C215 C214 H214 120.0 . .
C216 C215 C214 120.0 . .
C216 C215 H215 120.0 . .
C214 C215 H215 120.0 . .
C217 C216 C215 120.0 . .
C217 C216 H216 120.0 . .
C215 C216 H216 120.0 . .
C216 C217 C218 120.0 . .
C216 C217 H217 120.0 . .
C218 C217 H217 120.0 . .
C217 C218 C213 120.0 . .
C217 C218 H218 120.0 . .
C213 C218 H218 120.0 . .
C102 C101 C106 119.98(9) . .
C102 C101 P201 120.2(6) . .
C106 C101 P201 119.3(6) . .
C101 C102 C103 119.98(8) . .
C101 C102 H102 120.0 . .
C103 C102 H102 120.0 . .
C104 C103 C102 119.99(8) . .
C104 C103 H103 120.0 . .
C102 C103 H103 120.0 . .
C103 C104 C105 119.99(8) . .
C103 C104 H104 120.0 . .
C105 C104 H104 120.0 . .
C104 C105 C106 119.98(8) . .
C104 C105 H105 120.0 . .
C106 C105 H105 120.0 . .
C105 C106 C101 119.98(8) . .
C105 C106 H106 120.0 . .
C101 C106 H106 120.0 . .
C220 C219 C224 118.7(5) . .
C220 C219 P202 122.1(4) . .
C224 C219 P202 119.2(4) . .
C221 C220 C219 120.9(5) . .
C221 C220 H220 119.6 . .
C219 C220 H220 119.6 . .
C222 C221 C220 119.5(5) . .
C222 C221 H221 120.3 . .
C220 C221 H221 120.3 . .
C223 C222 C221 120.6(5) . .
C223 C222 H222 119.7 . .
C221 C222 H222 119.7 . .
C222 C223 C224 121.0(5) . .
C222 C223 H223 119.5 . .
C224 C223 H223 119.5 . .
C223 C224 C219 119.3(5) . .
C223 C224 H224 120.4 . .
C219 C224 H224 120.4 . .
C230 C225 C226 118.2(5) . .
C230 C225 P202 120.9(4) . .
C226 C225 P202 120.5(4) . .
C227 C226 C225 121.0(5) . .
C227 C226 H226 119.5 . .
C225 C226 H226 119.5 . .
C226 C227 C228 120.0(5) . .
C226 C227 H227 120.0 . .
C228 C227 H227 120.0 . .
C227 C228 C229 120.1(5) . .
C227 C228 H228 120.0 . .
C229 C228 H228 120.0 . .
C230 C229 C228 119.6(5) . .
C230 C229 H229 120.2 . .
C228 C229 H229 120.2 . .
C229 C230 C225 121.0(6) . .
C229 C230 H230 119.5 . .
C225 C230 H230 119.5 . .
C232 C231 C236 119.0(6) . .
C232 C231 P202 120.1(5) . .
C236 C231 P202 120.9(4) . .
C231 C232 C233 120.7(7) . .
C231 C232 H232 119.7 . .
C233 C232 H232 119.7 . .
C232 C233 C234 120.4(7) . .
C232 C233 H233 119.8 . .
C234 C233 H233 119.8 . .
C233 C234 C235 119.4(6) . .
C233 C234 H234 120.3 . .
C235 C234 H234 120.3 . .
C236 C235 C234 119.2(6) . .
C236 C235 H235 120.4 . .
C234 C235 H235 120.4 . .
C235 C236 C231 121.3(6) . .
C235 C236 H236 119.4 . .
C231 C236 H236 119.4 . .
P202 N201 P201 142.3(3) . .
N201 P201 C101 106.7(4) . .
N201 P201 C201 107.7(5) . .
N201 P201 C207 115.8(3) . .
C101 P201 C207 109.9(5) . .
C201 P201 C207 105.4(5) . .
N201 P201 C107 112.4(6) . .
C101 P201 C107 102.6(8) . .
C207 P201 C107 108.5(6) . .
N201 P201 C213 107.7(4) . .
C201 P201 C213 113.0(7) . .
C207 P201 C213 107.3(5) . .
N201 P202 C219 106.6(3) . .
N201 P202 C225 113.7(2) . .
C219 P202 C225 107.0(3) . .
N201 P202 C231 111.5(3) . .
C219 P202 C231 111.4(2) . .
C225 P202 C231 106.7(3) . .
C2S C1S H1S1 109.5 . .
C2S C1S H1S2 109.5 . .
H1S1 C1S H1S2 109.5 . .
C2S C1S H1S3 109.5 . .
H1S1 C1S H1S3 109.5 . .
H1S2 C1S H1S3 109.5 . .
C2S C3S C3S 117.3(13) . 3_456
C2S C3S H3S1 108.0 . .
C3S C3S H3S1 108.0 3_456 .
C2S C3S H3S2 108.0 . .
C3S C3S H3S2 108.0 3_456 .
H3S1 C3S H3S2 107.2 . .
C1S C2S C3S 86.3(9) . .
C1S C2S H2S1 114.3 . .
C3S C2S H2S1 114.3 . .
C1S C2S H2S2 114.3 . .
C3S C2S H2S2 114.3 . .
H2S1 C2S H2S2 111.4 . .
C3D C3D C2D 116.3(13) 3_456 .
C3D C3D H3D1 108.2 3_456 .
C2D C3D H3D1 108.2 . .
C3D C3D H3D2 108.2 3_456 .
C2D C3D H3D2 108.2 . .
H3D1 C3D H3D2 107.4 . .
C3D C2D C1D 120.6(13) . .
C3D C2D H2D1 107.2 . .
C1D C2D H2D1 107.2 . .
C3D C2D H2D2 107.2 . .
C1D C2D H2D2 107.2 . .
H2D1 C2D H2D2 106.8 . .
C2D C1D H1D1 109.5 . .
C2D C1D H1D2 109.5 . .
H1D1 C1D H1D2 109.5 . .
C2D C1D H1D3 109.5 . .
H1D1 C1D H1D3 109.5 . .
H1D2 C1D H1D3 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Mo8 C876 1.931(7) .
Mo8 C877 1.938(7) .
Mo8 C801 2.251(6) .
Mo8 C806 2.252(6) .
Mo8 C873 2.307(5) .
Mo8 C874 2.320(5) .
Mo8 C872 2.336(5) .
Mo8 C875 2.356(5) .
Mo8 C871 2.366(5) .
O802 C877 1.164(7) .
O801 C876 1.166(7) .
C801 C802 1.464(8) .
C801 C805 1.486(8) .
C801 C806 1.510(8) .
C802 C807 1.396(8) .
C802 C803 1.441(8) .
C803 C808 1.399(8) .
C803 C804 1.444(8) .
C804 C809 1.408(8) .
C804 C805 1.435(8) .
C805 C810 1.395(8) .
C806 C812 1.456(7) .
C806 C811 1.478(8) .
C807 C814 1.441(8) .
C807 C813 1.460(7) .
C808 C815 1.419(8) .
C808 C816 1.458(8) .
C809 C818 1.430(8) .
C809 C817 1.439(8) .
C810 C819 1.431(8) .
C810 C820 1.460(8) .
C811 C820 1.374(8) .
C811 C821 1.434(8) .
C812 C813 1.370(7) .
C812 C822 1.437(7) .
C813 C823 1.436(7) .
C814 C815 1.392(8) .
C814 C824 1.442(8) .
C815 C825 1.434(8) .
C816 C817 1.383(8) .
C816 C826 1.441(8) .
C817 C827 1.435(8) .
C818 C819 1.390(8) .
C818 C828 1.447(8) .
C819 C829 1.457(8) .
C820 C830 1.441(8) .
C821 C840 1.413(7) .
C821 C822 1.438(8) .
C822 C831 1.423(7) .
C823 C824 1.420(8) .
C823 C832 1.426(7) .
C824 C833 1.404(8) .
C825 C834 1.428(8) .
C825 C826 1.432(8) .
C826 C835 1.412(8) .
C827 C836 1.415(8) .
C827 C828 1.442(8) .
C828 C837 1.427(8) .
C829 C838 1.404(8) .
C829 C830 1.416(8) .
C830 C839 1.425(8) .
C831 C842 1.404(7) .
C831 C832 1.451(8) .
C832 C843 1.404(8) .
C833 C844 1.415(8) .
C833 C834 1.470(8) .
C834 C845 1.423(8) .
C835 C846 1.413(8) .
C835 C836 1.469(8) .
C836 C847 1.416(8) .
C837 C848 1.410(8) .
C837 C838 1.464(8) .
C838 C849 1.424(8) .
C839 C850 1.411(8) .
C839 C840 1.464(8) .
C840 C841 1.415(8) .
C841 C842 1.438(8) .
C841 C860 1.447(8) .
C842 C851 1.456(8) .
C843 C844 1.435(8) .
C843 C852 1.452(8) .
C844 C853 1.457(8) .
C845 C846 1.440(8) .
C845 C854 1.441(8) .
C846 C855 1.440(8) .
C847 C848 1.432(8) .
C847 C856 1.455(8) .
C848 C857 1.447(8) .
C849 C850 1.428(8) .
C849 C858 1.439(8) .
C850 C859 1.448(8) .
C851 C852 1.377(8) .
C851 C861 1.451(8) .
C852 C862 1.458(8) .
C853 C854 1.391(8) .
C853 C862 1.438(8) .
C854 C863 1.432(8) .
C855 C856 1.381(8) .
C855 C863 1.443(8) .
C856 C864 1.443(8) .
C857 C858 1.391(8) .
C857 C864 1.441(8) .
C858 C865 1.443(8) .
C859 C860 1.383(8) .
C859 C865 1.445(8) .
C860 C861 1.426(8) .
C861 C866 1.406(8) .
C862 C867 1.388(8) .
C863 C868 1.398(8) .
C864 C869 1.404(8) .
C865 C870 1.406(8) .
C866 C870 1.435(8) .
C866 C867 1.449(8) .
C867 C868 1.442(8) .
C868 C869 1.436(8) .
C869 C870 1.436(8) .
C871 C875 1.4200 .
C871 C872 1.4200 .
C871 H871 0.9500 .
C872 C873 1.4200 .
C872 H872 0.9500 .
C873 C874 1.4200 .
C873 H873 0.9500 .
C874 C875 1.4200 .
C874 H874 0.9500 .
C875 H875 0.9500 .
C207 C212 1.356(8) .
C207 C208 1.383(8) .
C207 P201 1.794(6) .
C208 C209 1.374(8) .
C208 H208 0.9500 .
C209 C210 1.363(8) .
C209 H209 0.9500 .
C210 C211 1.365(9) .
C210 H210 0.9500 .
C211 C212 1.383(10) .
C211 H211 0.9500 .
C212 H212 0.9500 .
C201 C202 1.391(14) .
C201 C206 1.396(14) .
C201 P201 1.793(13) .
C202 C203 1.402(13) .
C202 H202 0.9500 .
C203 C204 1.383(14) .
C203 H203 0.9500 .
C204 C205 1.390(14) .
C204 H204 0.9500 .
C205 C206 1.389(14) .
C205 H205 0.9500 .
C206 H206 0.9500 .
C107 C108 1.3631 .
C107 C112 1.3739 .
C107 P201 1.826(14) .
C108 C109 1.4007 .
C108 H108 0.9500 .
C109 C110 1.3326 .
C109 H109 0.9500 .
C110 C111 1.3529 .
C110 H110 0.9500 .
C111 C112 1.3910 .
C111 H111 0.9500 .
C112 H112 0.9500 .
C213 C214 1.3900 .
C213 C218 1.3900 .
C213 P201 1.828(9) .
C214 C215 1.3900 .
C214 H214 0.9500 .
C215 C216 1.3900 .
C215 H215 0.9500 .
C216 C217 1.3900 .
C216 H216 0.9500 .
C217 C218 1.3900 .
C217 H217 0.9500 .
C218 H218 0.9500 .
C101 C102 1.3901(9) .
C101 C106 1.3902(9) .
C101 P201 1.752(8) .
C102 C103 1.3901(9) .
C102 H102 0.9500 .
C103 C104 1.3899(9) .
C103 H103 0.9500 .
C104 C105 1.3901(9) .
C104 H104 0.9500 .
C105 C106 1.3901(9) .
C105 H105 0.9500 .
C106 H106 0.9500 .
C219 C220 1.395(7) .
C219 C224 1.406(7) .
C219 P202 1.783(6) .
C220 C221 1.385(7) .
C220 H220 0.9500 .
C221 C222 1.375(7) .
C221 H221 0.9500 .
C222 C223 1.368(8) .
C222 H222 0.9500 .
C223 C224 1.384(8) .
C223 H223 0.9500 .
C224 H224 0.9500 .
C225 C230 1.384(7) .
C225 C226 1.394(7) .
C225 P202 1.795(5) .
C226 C227 1.364(7) .
C226 H226 0.9500 .
C227 C228 1.377(8) .
C227 H227 0.9500 .
C228 C229 1.381(8) .
C228 H228 0.9500 .
C229 C230 1.377(8) .
C229 H229 0.9500 .
C230 H230 0.9500 .
C231 C232 1.364(8) .
C231 C236 1.388(8) .
C231 P202 1.799(6) .
C232 C233 1.382(10) .
C232 H232 0.9500 .
C233 C234 1.382(11) .
C233 H233 0.9500 .
C234 C235 1.389(9) .
C234 H234 0.9500 .
C235 C236 1.380(8) .
C235 H235 0.9500 .
C236 H236 0.9500 .
N201 P202 1.575(5) .
N201 P201 1.580(5) .
C1S C2S 1.518(10) .
C1S H1S1 0.9800 .
C1S H1S2 0.9800 .
C1S H1S3 0.9800 .
C3S C2S 1.521(9) .
C3S C3S 1.539(10) 3_456
C3S H3S1 0.9900 .
C3S H3S2 0.9900 .
C2S H2S1 0.9900 .
C2S H2S2 0.9900 .
C3D C3D 1.521(10) 3_456
C3D C2D 1.525(7) .
C3D H3D1 0.9900 .
C3D H3D2 0.9900 .
C2D C1D 1.59(2) .
C2D H2D1 0.9900 .
C2D H2D2 0.9900 .
C1D H1D1 0.9800 .
C1D H1D2 0.9800 .
C1D H1D3 0.9800 .
