# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
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data_MoCp(CO)2_C70_C6H14_PPN
_database_code_depnum_ccdc_archive 'CCDC 1043663'
_audit_update_record             
;
2015-01-14 deposited with the CCDC.
2015-04-17 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_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

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

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'

_cell_length_a                   9.9787(10)
_cell_length_b                   41.179(4)
_cell_length_c                   17.2206(16)
_cell_angle_alpha                90
_cell_angle_beta                 100.917(2)
_cell_angle_gamma                90
_cell_volume                     6948.1(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    24300
_cell_measurement_theta_min      4
_cell_measurement_theta_max      24

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.567
_exptl_crystal_F_000             3332
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.271
_exptl_crystal_size_mid          0.261
_exptl_crystal_size_min          0.104
_exptl_absorpt_coefficient_mu    0.303
_shelx_estimated_absorpt_T_min   0.922
_shelx_estimated_absorpt_T_max   0.969
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.8816
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS-2012/1 - Bruker AXS'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            36997
_diffrn_reflns_av_unetI/netI     0.1381
_diffrn_reflns_av_R_equivalents  0.1104
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_k_max       46
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.558
_diffrn_reflns_theta_max         24.899
_diffrn_reflns_theta_full        24.900
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             12038
_reflns_number_gt                6647
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    WinGX
_computing_publication_material  WinGX

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0843P)²]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12038
_refine_ls_number_parameters     1102
_refine_ls_number_restraints     1227
_refine_ls_R_factor_all          0.1448
_refine_ls_R_factor_gt           0.0666
_refine_ls_wR_factor_ref         0.1817
_refine_ls_wR_factor_gt          0.1431
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_restrained_S_all      0.980
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
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 . ?

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
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 . . ?

_refine_diff_density_max         0.876
_refine_diff_density_min         -0.999
_refine_diff_density_rms         0.116

_shelxl_version_number           2013-2


_exptl_crystal_recrystallization_method Diffusion
_chemical_properties_physical    'Air-sensitive, Oxygen-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_MoPMCp(CO)2_C60
_database_code_depnum_ccdc_archive 'CCDC 1043666'
_audit_update_record             
;
2015-01-14 deposited with the CCDC.
2015-04-17 downloaded from the CCDC.
;
_audit_creation_method           SHELXL-2013
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         
'(C72 H39 Mo O2), (C36 H30 N P2), (C6 H4 Cl2), (C6 H5 C N)'
_chemical_formula_sum            'C121 H54 Cl2 Mo N2 O2 P2'
_chemical_formula_weight         1796.44

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'
N N 0.0061 0.0033 '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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.0336(4)
_cell_length_b                   16.0159(4)
_cell_length_c                   18.2067(5)
_cell_angle_alpha                88.962(2)
_cell_angle_beta                 81.128(2)
_cell_angle_gamma                78.470(2)
_cell_volume                     3961.26(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    24000
_cell_measurement_theta_min      5
_cell_measurement_theta_max      25

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.506
_exptl_crystal_F_000             1832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.549
_exptl_crystal_size_mid          0.282
_exptl_crystal_size_min          0.086
_exptl_absorpt_coefficient_mu    0.339
_shelx_estimated_absorpt_T_min   0.836
_shelx_estimated_absorpt_T_max   0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.7823
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_process_details   'SADABS-2012/1 - Bruker AXS'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_reflns_number            38286
_diffrn_reflns_av_unetI/netI     0.1052
_diffrn_reflns_av_R_equivalents  0.0515
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.132
_diffrn_reflns_theta_max         28.486
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.952
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.952
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             19105
_reflns_number_gt                10727
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    WinGX
_computing_publication_material  WinGX

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1328P)²+11.6370P]
 where P=(Fo²+2Fc²)/3
;
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         19105
_refine_ls_number_parameters     1423
_refine_ls_number_restraints     1464
_refine_ls_R_factor_all          0.1717
_refine_ls_R_factor_gt           0.1006
_refine_ls_wR_factor_ref         0.2939
_refine_ls_wR_factor_gt          0.2478
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_restrained_S_all      0.994
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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
P1 P 0.07367(9) 0.98864(7) 0.32088(6) 0.0189(3) Uani 1 1 d . U . . .
P2 P 0.06844(9) 0.98539(7) 0.15571(6) 0.0193(3) Uani 1 1 d . U . . .
N1 N 0.1050(3) 0.9802(3) 0.2337(2) 0.0232(8) Uani 1 1 d . U . . .
C1 C -0.0580(4) 1.0113(3) 0.3519(2) 0.0224(8) Uani 1 1 d . U . . .
C2 C -0.1054(4) 0.9502(3) 0.3885(3) 0.0279(10) Uani 1 1 d . U . . .
H2 H -0.0684 0.8966 0.4004 0.033 Uiso 1 1 calc R U . . .
C3 C -0.2070(4) 0.9685(4) 0.4073(3) 0.0367(11) Uani 1 1 d . U . . .
H3 H -0.2400 0.9268 0.4315 0.044 Uiso 1 1 calc R U . . .
C4 C -0.2607(4) 1.0473(4) 0.3911(3) 0.0399(12) Uani 1 1 d . U . . .
H4 H -0.3300 1.0599 0.4056 0.048 Uiso 1 1 calc R U . . .
C5 C -0.2142(4) 1.1080(3) 0.3538(3) 0.0338(11) Uani 1 1 d . U . . .
H5 H -0.2517 1.1613 0.3418 0.041 Uiso 1 1 calc R U . . .
C6 C -0.1135(4) 1.0905(3) 0.3341(3) 0.0256(9) Uani 1 1 d . U . . .
H6 H -0.0813 1.1319 0.3086 0.031 Uiso 1 1 calc R U . . .
C7 C 0.1255(4) 1.0703(3) 0.3583(3) 0.0233(8) Uani 1 1 d . U . . .
C8 C 0.0731(4) 1.1270(3) 0.4143(3) 0.0284(10) Uani 1 1 d . U . . .
H8 H 0.0061 1.1259 0.4323 0.034 Uiso 1 1 calc R U . . .
C9 C 0.1187(5) 1.1853(3) 0.4437(3) 0.0374(12) Uani 1 1 d . U . . .
H9 H 0.0825 1.2248 0.4811 0.045 Uiso 1 1 calc R U . . .
C10 C 0.2157(6) 1.1857(4) 0.4188(4) 0.0582(19) Uani 1 1 d . U . . .
H10 H 0.2473 1.2240 0.4407 0.070 Uiso 1 1 calc R U . . .
C11 C 0.2683(6) 1.1309(5) 0.3621(4) 0.069(2) Uani 1 1 d . U . . .
H11 H 0.3349 1.1331 0.3439 0.083 Uiso 1 1 calc R U . . .
C12 C 0.2231(5) 1.0725(4) 0.3317(4) 0.0462(15) Uani 1 1 d . U . . .
H12 H 0.2590 1.0345 0.2931 0.055 Uiso 1 1 calc R U . . .
C13 C 0.1232(3) 0.8904(3) 0.3631(2) 0.0204(8) Uani 1 1 d . U . . .
C14 C 0.1374(4) 0.8871(3) 0.4371(3) 0.0301(11) Uani 1 1 d . U . . .
H14 H 0.1248 0.9382 0.4658 0.036 Uiso 1 1 calc R U . . .
C15 C 0.1698(4) 0.8097(3) 0.4689(3) 0.0338(12) Uani 1 1 d . U . . .
H15 H 0.1771 0.8075 0.5199 0.041 Uiso 1 1 calc R U . . .
C16 C 0.1919(4) 0.7350(3) 0.4266(3) 0.0339(12) Uani 1 1 d . U . . .
H16 H 0.2147 0.6821 0.4487 0.041 Uiso 1 1 calc R U . . .
C17 C 0.1807(4) 0.7375(3) 0.3531(3) 0.0287(10) Uani 1 1 d . U . . .
H17 H 0.1968 0.6862 0.3244 0.034 Uiso 1 1 calc R U . . .
C18 C 0.1461(4) 0.8146(3) 0.3200(3) 0.0244(9) Uani 1 1 d . U . . .
H18 H 0.1380 0.8161 0.2691 0.029 Uiso 1 1 calc R U . . .
C19 C -0.0633(4) 1.0159(3) 0.1605(2) 0.0220(8) Uani 1 1 d . U . . .
C20 C -0.1080(4) 1.0962(3) 0.1370(3) 0.0265(9) Uani 1 1 d . U . . .
H20 H -0.0686 1.1345 0.1146 0.032 Uiso 1 1 calc R U . . .
C21 C -0.2094(4) 1.1194(3) 0.1465(3) 0.0327(10) Uani 1 1 d . U . . .
H21 H -0.2398 1.1739 0.1310 0.039 Uiso 1 1 calc R U . . .
C22 C -0.2669(4) 1.0638(3) 0.1787(3) 0.0347(11) Uani 1 1 d . U . . .
H22 H -0.3366 1.0801 0.1847 0.042 Uiso 1 1 calc R U . . .
C23 C -0.2237(4) 0.9840(3) 0.2024(3) 0.0342(11) Uani 1 1 d . U . . .
H23 H -0.2638 0.9461 0.2244 0.041 Uiso 1 1 calc R U . . .
C24 C -0.1221(4) 0.9601(3) 0.1937(3) 0.0284(9) Uani 1 1 d . U . . .
H24 H -0.0923 0.9059 0.2103 0.034 Uiso 1 1 calc R U . . .
C25 C 0.1078(4) 0.8840(3) 0.1066(2) 0.0230(8) Uani 1 1 d . U . . .
C26 C 0.0483(4) 0.8534(3) 0.0644(3) 0.0289(10) Uani 1 1 d . U . . .
H26 H -0.0162 0.8847 0.0621 0.035 Uiso 1 1 calc R U . . .
C27 C 0.0828(5) 0.7763(3) 0.0248(3) 0.0361(11) Uani 1 1 d . U . . .
H27 H 0.0415 0.7549 -0.0038 0.043 Uiso 1 1 calc R U . . .
C28 C 0.1765(5) 0.7319(3) 0.0278(3) 0.0404(12) Uani 1 1 d . U . . .
H28 H 0.1999 0.6797 0.0009 0.048 Uiso 1 1 calc R U . . .
C29 C 0.2375(5) 0.7622(4) 0.0695(3) 0.0414(12) Uani 1 1 d . U . . .
H29 H 0.3026 0.7316 0.0706 0.050 Uiso 1 1 calc R U . . .
C30 C 0.2016(4) 0.8391(3) 0.1102(3) 0.0312(10) Uani 1 1 d . U . . .
H30 H 0.2420 0.8599 0.1400 0.037 Uiso 1 1 calc R U . . .
C31 C 0.1253(4) 1.0616(3) 0.0997(3) 0.0219(8) Uani 1 1 d . U . . .
C32 C 0.1614(4) 1.0474(3) 0.0237(3) 0.0312(11) Uani 1 1 d . U . . .
H32 H 0.1551 0.9970 -0.0002 0.037 Uiso 1 1 calc R U . . .
C33 C 0.2065(5) 1.1074(4) -0.0164(3) 0.0397(13) Uani 1 1 d . U . . .
H33 H 0.2311 1.0978 -0.0678 0.048 Uiso 1 1 calc R U . . .
C34 C 0.2157(4) 1.1808(4) 0.0181(3) 0.0380(12) Uani 1 1 d . U . . .
H34 H 0.2472 1.2213 -0.0096 0.046 Uiso 1 1 calc R U . . .
C35 C 0.1795(5) 1.1958(3) 0.0926(4) 0.0398(12) Uani 1 1 d . U . . .
H35 H 0.1845 1.2472 0.1157 0.048 Uiso 1 1 calc R U . . .
C36 C 0.1360(4) 1.1363(3) 0.1335(3) 0.0337(12) Uani 1 1 d . U . . .
H36 H 0.1130 1.1461 0.1851 0.040 Uiso 1 1 calc R U . . .
C101 C 0.6381(5) 0.4620(5) 0.2007(5) 0.0422(9) Uani 0.621(2) 1 d D U P A 1
C102 C 0.6274(6) 0.4356(5) 0.2795(5) 0.0385(9) Uani 0.621(2) 1 d D U P A 1
C103 C 0.7079(7) 0.3724(5) 0.3075(5) 0.0409(10) Uani 0.621(2) 1 d D U P A 1
C104 C 0.7850(6) 0.3293(4) 0.2591(5) 0.0442(11) Uani 0.621(2) 1 d D U P A 1
C105 C 0.7983(5) 0.3543(5) 0.1758(4) 0.0436(11) Uani 0.621(2) 1 d D U P A 1
C106 C 0.7316(5) 0.4190(5) 0.1523(4) 0.0418(12) Uani 0.621(2) 1 d D U P A 1
C107 C 0.6317(5) 0.5507(5) 0.1834(4) 0.0460(12) Uani 0.621(2) 1 d D U P A 1
C108 C 0.6070(6) 0.5069(5) 0.3365(5) 0.0423(11) Uani 0.621(2) 1 d D U P A 1
C109 C 0.7229(8) 0.3967(6) 0.3802(5) 0.0510(12) Uani 0.621(2) 1 d D U P A 1
C110 C 0.8842(7) 0.3084(4) 0.2783(5) 0.0507(11) Uani 0.621(2) 1 d D U P A 1
C111 C 0.9038(5) 0.3457(4) 0.1524(4) 0.0459(11) Uani 0.621(2) 1 d D U P A 1
C112 C 0.7682(6) 0.4780(6) 0.1009(4) 0.0415(11) Uani 0.621(2) 1 d D U P A 1
C113 C 0.7057(6) 0.5636(6) 0.1205(4) 0.0465(12) Uani 0.621(2) 1 d D U P A 1
C114 C 0.6043(5) 0.6164(5) 0.2359(4) 0.0478(12) Uani 0.621(2) 1 d D U P A 1
C115 C 0.5905(5) 0.5919(5) 0.3166(4) 0.0428(11) Uani 0.621(2) 1 d D U P A 1
C116 C 0.6592(7) 0.4813(6) 0.3976(4) 0.0479(11) Uani 0.621(2) 1 d D U P A 1
C117 C 0.8158(9) 0.3755(5) 0.4018(4) 0.0541(9) Uani 0.621(2) 1 d D U P A 1
C118 C 0.8987(8) 0.3307(5) 0.3522(5) 0.0571(12) Uani 0.621(2) 1 d D U P A 1
C119 C 0.9529(6) 0.3177(4) 0.2144(5) 0.0508(12) Uani 0.621(2) 1 d D U P A 1
C120 C 0.9395(6) 0.4037(5) 0.1024(4) 0.0467(11) Uani 0.621(2) 1 d D U P A 1
C121 C 0.8695(6) 0.4727(6) 0.0761(3) 0.0446(11) Uani 0.621(2) 1 d D U P A 1
C122 C 0.9124(7) 0.5486(6) 0.0692(4) 0.0504(11) Uani 0.621(2) 1 d D U P A 1
C123 C 0.7506(7) 0.6340(6) 0.1116(4) 0.0539(12) Uani 0.621(2) 1 d D U P A 1
C124 C 0.6496(6) 0.6932(5) 0.2301(5) 0.0557(12) Uani 0.621(2) 1 d D U P A 1
C125 C 0.6266(5) 0.6544(5) 0.3573(4) 0.0468(11) Uani 0.621(2) 1 d D U P A 1
C126 C 0.6909(8) 0.5393(6) 0.4374(4) 0.0492(11) Uani 0.621(2) 1 d D U P A 1
C127 C 0.8512(9) 0.4410(7) 0.4435(4) 0.0549(12) Uani 0.621(2) 1 d D U P A 1
C128 C 0.9850(9) 0.3640(6) 0.3587(5) 0.0585(13) Uani 0.621(2) 1 d D U P A 1
C129 C 1.0383(6) 0.3500(4) 0.2239(5) 0.0511(12) Uani 0.621(2) 1 d D U P A 1
C130 C 1.0253(5) 0.4366(5) 0.1134(4) 0.0476(11) Uani 0.621(2) 1 d D U P A 1
C131 C 1.0495(6) 0.5998(6) 0.3260(6) 0.0422(9) Uani 0.621(2) 1 d D U P A 1
C132 C 1.0614(6) 0.6236(5) 0.2501(6) 0.0385(9) Uani 0.621(2) 1 d D U P A 1
C133 C 0.9917(6) 0.6907(5) 0.2228(6) 0.0409(10) Uani 0.621(2) 1 d D U P A 1
C134 C 0.9137(6) 0.7346(4) 0.2704(6) 0.0442(11) Uani 0.621(2) 1 d D U P A 1
C135 C 0.9024(6) 0.7101(5) 0.3518(6) 0.0436(11) Uani 0.621(2) 1 d D U P A 1
C136 C 0.9686(6) 0.6470(6) 0.3752(5) 0.0418(12) Uani 0.621(2) 1 d D U P A 1
C137 C 1.0678(7) 0.5149(6) 0.3451(6) 0.0460(12) Uani 0.621(2) 1 d D U P A 1
C138 C 1.0934(6) 0.5561(6) 0.1937(6) 0.0423(11) Uani 0.621(2) 1 d D U P A 1
C139 C 0.9786(7) 0.6682(6) 0.1493(6) 0.0510(12) Uani 0.621(2) 1 d D U P A 1
C140 C 0.8184(6) 0.7564(4) 0.2506(6) 0.0507(11) Uani 0.621(2) 1 d D U P A 1
C141 C 0.7961(6) 0.7201(5) 0.3761(5) 0.0459(11) Uani 0.621(2) 1 d D U P A 1
C142 C 0.9306(7) 0.5850(6) 0.4294(5) 0.0415(11) Uani 0.621(2) 1 d D U P A 1
C143 C 0.9953(8) 0.5031(7) 0.4091(5) 0.0465(12) Uani 0.621(2) 1 d D U P A 1
C144 C 1.0960(6) 0.4492(6) 0.2924(6) 0.0478(12) Uani 0.621(2) 1 d D U P A 1
C145 C 1.1088(5) 0.4718(5) 0.2140(6) 0.0428(11) Uani 0.621(2) 1 d D U P A 1
C146 C 1.0433(7) 0.5827(6) 0.1333(6) 0.0479(11) Uani 0.621(2) 1 d D U P A 1
C147 C 0.8898(8) 0.6875(5) 0.1286(5) 0.0541(9) Uani 0.621(2) 1 d D U P A 1
C148 C 0.8057(7) 0.7324(5) 0.1773(6) 0.0571(12) Uani 0.621(2) 1 d D U P A 1
C149 C 0.7467(6) 0.7471(4) 0.3141(5) 0.0508(12) Uani 0.621(2) 1 d D U P A 1
C150 C 0.7620(7) 0.6612(6) 0.4275(4) 0.0467(11) Uani 0.621(2) 1 d D U P A 1
C151 C 0.8323(8) 0.5934(6) 0.4543(4) 0.0446(11) Uani 0.621(2) 1 d D U P A 1
C152 C 0.7903(8) 0.5158(6) 0.4608(4) 0.0504(11) Uani 0.621(2) 1 d D U P A 1
C153 C 0.9551(9) 0.4312(7) 0.4167(5) 0.0539(12) Uani 0.621(2) 1 d D U P A 1
C154 C 1.0515(7) 0.3720(5) 0.2982(6) 0.0557(12) Uani 0.621(2) 1 d D U P A 1
C155 C 1.0729(5) 0.4098(5) 0.1736(5) 0.0468(11) Uani 0.621(2) 1 d D U P A 1
C156 C 1.0084(6) 0.5268(6) 0.0927(5) 0.0492(11) Uani 0.621(2) 1 d D U P A 1
C157 C 0.8545(8) 0.6249(6) 0.0865(4) 0.0549(12) Uani 0.621(2) 1 d D U P A 1
C158 C 0.7200(7) 0.7028(5) 0.1680(5) 0.0585(13) Uani 0.621(2) 1 d D U P A 1
C159 C 0.6618(5) 0.7153(4) 0.3041(5) 0.0511(12) Uani 0.621(2) 1 d D U P A 1
C160 C 0.6764(7) 0.6280(5) 0.4180(4) 0.0476(11) Uani 0.621(2) 1 d D U P A 1
C201 C 0.6404(6) 0.4778(6) 0.1787(5) 0.0395(12) Uani 0.379(2) 1 d D U P A 2
C202 C 0.6157(6) 0.4456(6) 0.2547(5) 0.0438(14) Uani 0.379(2) 1 d D U P A 2
C203 C 0.6874(7) 0.3767(5) 0.2859(6) 0.0473(19) Uani 0.379(2) 1 d D U P A 2
C204 C 0.7692(7) 0.3344(5) 0.2416(5) 0.0514(17) Uani 0.379(2) 1 d D U P A 2
C205 C 0.7971(6) 0.3653(5) 0.1612(5) 0.0487(17) Uani 0.379(2) 1 d D U P A 2
C206 C 0.7383(6) 0.4347(6) 0.1362(5) 0.0472(18) Uani 0.379(2) 1 d D U P A 2
C207 C 0.6406(6) 0.5670(6) 0.1685(5) 0.0429(17) Uani 0.379(2) 1 d D U P A 2
C208 C 0.5891(6) 0.5120(6) 0.3162(5) 0.0444(17) Uani 0.379(2) 1 d D U P A 2
C209 C 0.6909(9) 0.3936(6) 0.3630(6) 0.0524(17) Uani 0.379(2) 1 d D U P A 2
C210 C 0.8623(7) 0.3069(4) 0.2699(5) 0.0534(16) Uani 0.379(2) 1 d D U P A 2
C211 C 0.9040(6) 0.3533(5) 0.1483(4) 0.0483(16) Uani 0.379(2) 1 d D U P A 2
C212 C 0.7850(7) 0.4952(6) 0.0935(4) 0.0534(19) Uani 0.379(2) 1 d D U P A 2
C213 C 0.7241(7) 0.5811(7) 0.1142(4) 0.0538(19) Uani 0.379(2) 1 d D U P A 2
C214 C 0.6075(6) 0.6287(6) 0.2243(5) 0.0477(17) Uani 0.379(2) 1 d D U P A 2
C215 C 0.5796(5) 0.5983(5) 0.3019(5) 0.0451(16) Uani 0.379(2) 1 d D U P A 2
C216 C 0.6290(8) 0.4788(6) 0.3813(5) 0.0515(17) Uani 0.379(2) 1 d D U P A 2
C217 C 0.7774(9) 0.3660(6) 0.3929(5) 0.0541(9) Uani 0.379(2) 1 d D U P A 2
C218 C 0.8651(9) 0.3218(5) 0.3479(6) 0.0628(17) Uani 0.379(2) 1 d D U P A 2
C219 C 0.9406(6) 0.3179(4) 0.2136(5) 0.0534(17) Uani 0.379(2) 1 d D U P A 2
C220 C 0.9494(6) 0.4129(6) 0.1068(4) 0.0505(16) Uani 0.379(2) 1 d D U P A 2
C221 C 0.8881(7) 0.4868(6) 0.0789(4) 0.0512(16) Uani 0.379(2) 1 d D U P A 2
C222 C 0.9344(8) 0.5599(7) 0.0832(5) 0.0573(17) Uani 0.379(2) 1 d D U P A 2
C223 C 0.7724(8) 0.6488(6) 0.1161(5) 0.0571(18) Uani 0.379(2) 1 d D U P A 2
C224 C 0.6561(6) 0.7023(5) 0.2300(5) 0.0543(17) Uani 0.379(2) 1 d D U P A 2
C225 C 0.6106(6) 0.6545(5) 0.3524(5) 0.0491(16) Uani 0.379(2) 1 d D U P A 2
C226 C 0.6556(8) 0.5309(7) 0.4300(5) 0.0520(16) Uani 0.379(2) 1 d D U P A 2
C227 C 0.8077(10) 0.4253(7) 0.4444(5) 0.0574(17) Uani 0.379(2) 1 d D U P A 2
C228 C 0.9498(10) 0.3494(6) 0.3667(6) 0.0616(17) Uani 0.379(2) 1 d D U P A 2
C229 C 1.0239(6) 0.3444(5) 0.2352(5) 0.0527(17) Uani 0.379(2) 1 d D U P A 2
C230 C 1.0330(6) 0.4398(6) 0.1300(5) 0.0514(16) Uani 0.379(2) 1 d D U P A 2
C231 C 1.0280(7) 0.5811(6) 0.3613(6) 0.0395(12) Uani 0.379(2) 1 d D U P A 2
C232 C 1.0533(6) 0.6105(6) 0.2882(6) 0.0438(14) Uani 0.379(2) 1 d D U P A 2
C233 C 0.9922(7) 0.6825(6) 0.2592(7) 0.0473(19) Uani 0.379(2) 1 d D U P A 2
C234 C 0.9097(7) 0.7258(5) 0.3027(7) 0.0514(17) Uani 0.379(2) 1 d D U P A 2
C235 C 0.8839(7) 0.6952(6) 0.3813(6) 0.0487(17) Uani 0.379(2) 1 d D U P A 2
C236 C 0.9424(7) 0.6276(7) 0.4064(6) 0.0472(18) Uani 0.379(2) 1 d D U P A 2
C237 C 1.0392(8) 0.4949(7) 0.3751(6) 0.0429(17) Uani 0.379(2) 1 d D U P A 2
C238 C 1.0913(6) 0.5470(6) 0.2288(6) 0.0444(17) Uani 0.379(2) 1 d D U P A 2
C239 C 0.9907(8) 0.6673(6) 0.1817(7) 0.0524(17) Uani 0.379(2) 1 d D U P A 2
C240 C 0.8205(7) 0.7539(4) 0.2744(6) 0.0534(16) Uani 0.379(2) 1 d D U P A 2
C241 C 0.7762(7) 0.7086(5) 0.3954(5) 0.0483(16) Uani 0.379(2) 1 d D U P A 2
C242 C 0.8936(8) 0.5639(7) 0.4515(5) 0.0534(19) Uani 0.379(2) 1 d D U P A 2
C243 C 0.9571(9) 0.4816(7) 0.4308(5) 0.0538(19) Uani 0.379(2) 1 d D U P A 2
C244 C 1.0729(7) 0.4332(6) 0.3192(6) 0.0477(17) Uani 0.379(2) 1 d D U P A 2
C245 C 1.0994(6) 0.4615(6) 0.2436(6) 0.0451(16) Uani 0.379(2) 1 d D U P A 2
C246 C 1.0533(7) 0.5811(7) 0.1649(6) 0.0515(17) Uani 0.379(2) 1 d D U P A 2
C247 C 0.9080(8) 0.6927(6) 0.1530(6) 0.0541(9) Uani 0.379(2) 1 d D U P A 2
C248 C 0.8193(8) 0.7372(5) 0.1970(6) 0.0628(17) Uani 0.379(2) 1 d D U P A 2
C249 C 0.7392(6) 0.7432(4) 0.3299(5) 0.0534(17) Uani 0.379(2) 1 d D U P A 2
C250 C 0.7318(8) 0.6480(6) 0.4383(5) 0.0505(16) Uani 0.379(2) 1 d D U P A 2
C251 C 0.7935(9) 0.5753(7) 0.4668(4) 0.0512(16) Uani 0.379(2) 1 d D U P A 2
C252 C 0.7482(9) 0.5006(7) 0.4620(4) 0.0573(17) Uani 0.379(2) 1 d D U P A 2
C253 C 0.9135(10) 0.4122(7) 0.4279(5) 0.0571(18) Uani 0.379(2) 1 d D U P A 2
C254 C 1.0253(8) 0.3589(6) 0.3135(6) 0.0543(17) Uani 0.379(2) 1 d D U P A 2
C255 C 1.0684(6) 0.4058(5) 0.1935(5) 0.0491(16) Uani 0.379(2) 1 d D U P A 2
C256 C 1.0236(7) 0.5313(6) 0.1153(5) 0.0520(16) Uani 0.379(2) 1 d D U P A 2
C257 C 0.8779(8) 0.6366(7) 0.1012(5) 0.0574(17) Uani 0.379(2) 1 d D U P A 2
C258 C 0.7358(7) 0.7134(5) 0.1759(5) 0.0616(17) Uani 0.379(2) 1 d D U P A 2
C259 C 0.6565(6) 0.7171(5) 0.3080(5) 0.0527(17) Uani 0.379(2) 1 d D U P A 2
C260 C 0.6481(7) 0.6207(6) 0.4166(4) 0.0514(16) Uani 0.379(2) 1 d D U P A 2
Mo1 Mo 0.50824(6) 0.39631(8) 0.22138(7) 0.0397(4) Uani 0.621(2) 1 d D U P A 1
C41 C 0.5545(6) 0.2844(5) 0.2599(6) 0.0459(18) Uani 0.621(2) 1 d D U P A 1
O41 O 0.5753(6) 0.2134(4) 0.2816(5) 0.064(2) Uani 0.621(2) 1 d D U P A 1
C42 C 0.5655(6) 0.3317(7) 0.1313(6) 0.058(2) Uani 0.621(2) 1 d D U P A 1
O42 O 0.6025(6) 0.2905(7) 0.0784(5) 0.084(3) Uani 0.621(2) 1 d D U P A 1
C301 C 0.3613(3) 0.4466(4) 0.1718(2) 0.0600(16) Uani 0.621(2) 1 d DG U P A 1
C302 C 0.3679(3) 0.5162(3) 0.2167(2) 0.0516(15) Uani 0.621(2) 1 d DG U P A 1
C303 C 0.3608(3) 0.4892(2) 0.2917(2) 0.0391(14) Uani 0.621(2) 1 d DG U P A 1
C304 C 0.3498(3) 0.4030(3) 0.2932(2) 0.0415(14) Uani 0.621(2) 1 d DG U P A 1
C305 C 0.3500(3) 0.3767(3) 0.2191(3) 0.0537(16) Uani 0.621(2) 1 d DG U P A 1
C306 C 0.3654(5) 0.4470(5) 0.0885(2) 0.101(5) Uani 0.621(2) 1 d DG U P A 1
H30A H 0.3591 0.3910 0.0714 0.152 Uiso 0.621(2) 1 calc R U P A 1
H30B H 0.4284 0.4597 0.0648 0.152 Uiso 0.621(2) 1 calc R U P A 1
H30C H 0.3114 0.4906 0.0751 0.152 Uiso 0.621(2) 1 calc R U P A 1
C307 C 0.3804(5) 0.6035(3) 0.1895(3) 0.062(3) Uani 0.621(2) 1 d DG U P A 1
H30D H 0.3829 0.6396 0.2318 0.092 Uiso 0.621(2) 1 calc R U P A 1
H30E H 0.3247 0.6293 0.1646 0.092 Uiso 0.621(2) 1 calc R U P A 1
H30F H 0.4417 0.5984 0.1543 0.092 Uiso 0.621(2) 1 calc R U P A 1
C308 C 0.3644(5) 0.5428(3) 0.3582(3) 0.043(2) Uani 0.621(2) 1 d DG U P A 1
H30G H 0.3725 0.6000 0.3419 0.064 Uiso 0.621(2) 1 calc R U P A 1
H30H H 0.4200 0.5162 0.3829 0.064 Uiso 0.621(2) 1 calc R U P A 1
H30I H 0.3030 0.5471 0.3931 0.064 Uiso 0.621(2) 1 calc R U P A 1
C309 C 0.3395(5) 0.3488(3) 0.3616(3) 0.056(3) Uani 0.621(2) 1 d DG U P A 1
H30J H 0.3329 0.2918 0.3472 0.084 Uiso 0.621(2) 1 calc R U P A 1
H30K H 0.2809 0.3751 0.3961 0.084 Uiso 0.621(2) 1 calc R U P A 1
H30L H 0.3980 0.3443 0.3858 0.084 Uiso 0.621(2) 1 calc R U P A 1
C310 C 0.3401(5) 0.2896(4) 0.1949(4) 0.091(4) Uani 0.621(2) 1 d DG U P A 1
H31A H 0.3333 0.2532 0.2385 0.137 Uiso 0.621(2) 1 calc R U P A 1
H31B H 0.3988 0.2641 0.1601 0.137 Uiso 0.621(2) 1 calc R U P A 1
H31C H 0.2818 0.2949 0.1704 0.137 Uiso 0.621(2) 1 calc R U P A 1
Mo2 Mo 0.50232(9) 0.42652(8) 0.17879(11) 0.0283(5) Uani 0.379(2) 1 d D U P A 2
C43 C 0.5474(7) 0.3043(6) 0.1833(6) 0.060(4) Uani 0.379(2) 1 d D U P A 2
O43 O 0.5738(11) 0.2301(5) 0.1931(15) 0.125(10) Uani 0.379(2) 1 d D U P A 2
C44 C 0.5651(6) 0.3988(8) 0.0776(5) 0.044(3) Uani 0.379(2) 1 d D U P A 2
O44 O 0.5912(9) 0.3774(10) 0.0155(4) 0.068(4) Uani 0.379(2) 1 d D U P A 2
C311 C 0.3593(3) 0.5028(3) 0.1359(3) 0.0324(17) Uani 0.379(2) 1 d DG U P A 2
C312 C 0.3622(3) 0.5486(3) 0.2013(3) 0.0341(17) Uani 0.379(2) 1 d DG U P A 2
C313 C 0.3509(3) 0.4937(4) 0.2628(3) 0.045(2) Uani 0.379(2) 1 d DG U P A 2
C314 C 0.3410(3) 0.4139(4) 0.2354(4) 0.050(2) Uani 0.379(2) 1 d DG U P A 2
C315 C 0.3462(3) 0.4195(3) 0.1570(4) 0.0427(19) Uani 0.379(2) 1 d DG U P A 2
C316 C 0.3685(6) 0.5366(5) 0.0578(3) 0.041(3) Uani 0.379(2) 1 d DG U P A 2
H31D H 0.3769 0.5958 0.0587 0.062 Uiso 0.379(2) 1 calc R U P A 2
H31E H 0.3089 0.5339 0.0368 0.062 Uiso 0.379(2) 1 calc R U P A 2
H31F H 0.4257 0.5019 0.0271 0.062 Uiso 0.379(2) 1 calc R U P A 2
C317 C 0.3750(6) 0.6398(3) 0.2048(4) 0.031(3) Uani 0.379(2) 1 d DG U P A 2
H31G H 0.3812 0.6631 0.1546 0.047 Uiso 0.379(2) 1 calc R U P A 2
H31H H 0.4345 0.6416 0.2262 0.047 Uiso 0.379(2) 1 calc R U P A 2
H31I H 0.3177 0.6737 0.2360 0.047 Uiso 0.379(2) 1 calc R U P A 2
C318 C 0.3496(6) 0.5163(5) 0.3431(3) 0.046(3) Uani 0.379(2) 1 d DG U P A 2
H31J H 0.3408 0.4670 0.3742 0.069 Uiso 0.379(2) 1 calc R U P A 2
H31K H 0.2951 0.5643 0.3586 0.069 Uiso 0.379(2) 1 calc R U P A 2
H31L H 0.4120 0.5322 0.3488 0.069 Uiso 0.379(2) 1 calc R U P A 2
C319 C 0.3274(6) 0.3367(5) 0.2815(5) 0.073(5) Uani 0.379(2) 1 d DG U P A 2
H31M H 0.3263 0.3499 0.3341 0.110 Uiso 0.379(2) 1 calc R U P A 2
H31N H 0.3819 0.2891 0.2654 0.110 Uiso 0.379(2) 1 calc R U P A 2
H31O H 0.2651 0.3211 0.2752 0.110 Uiso 0.379(2) 1 calc R U P A 2
C320 C 0.3391(6) 0.3493(5) 0.1052(5) 0.073(5) Uani 0.379(2) 1 d DG U P A 2
H32A H 0.3302 0.2984 0.1340 0.109 Uiso 0.379(2) 1 calc R U P A 2
H32B H 0.3996 0.3359 0.0691 0.109 Uiso 0.379(2) 1 calc R U P A 2
H32C H 0.2828 0.3680 0.0789 0.109 Uiso 0.379(2) 1 calc R U P A 2
Cl1 Cl 0.40359(17) 0.81391(17) 0.33258(18) 0.1000(8) Uani 1 1 d . U . . .
Cl2 Cl 0.53254(19) 0.94724(16) 0.36040(18) 0.1017(9) Uani 1 1 d . U . . .
C1S C 0.4456(5) 0.8161(5) 0.4193(6) 0.0784(14) Uani 1 1 d . U . . .
C2S C 0.5022(5) 0.8762(5) 0.4314(6) 0.0829(15) Uani 1 1 d . U . . .
C3S C 0.5367(6) 0.8760(6) 0.4989(6) 0.0844(17) Uani 1 1 d . U . . .
H3S H 0.5774 0.9148 0.5069 0.101 Uiso 1 1 calc R U . . .
C4S C 0.5133(6) 0.8208(6) 0.5545(7) 0.0866(18) Uani 1 1 d . U . . .
H4S H 0.5345 0.8234 0.6014 0.104 Uiso 1 1 calc R U . . .
C5S C 0.4570(5) 0.7600(6) 0.5405(7) 0.0836(17) Uani 1 1 d . U . . .
H5S H 0.4424 0.7196 0.5772 0.100 Uiso 1 1 calc R U . . .
C6S C 0.4240(6) 0.7603(6) 0.4737(7) 0.0853(17) Uani 1 1 d . U . . .
H6S H 0.3850 0.7204 0.4649 0.102 Uiso 1 1 calc R U . . .
C7S C 0.4556(5) -0.0443(4) 0.1226(4) 0.092(2) Uani 1 1 d G U . . .
C8S C 0.5094(5) -0.1256(5) 0.1319(4) 0.101(3) Uani 1 1 d G U . . .
H8S H 0.5424 -0.1375 0.1738 0.122 Uiso 1 1 calc R U . . .
C9S C 0.5147(5) -0.1895(4) 0.0799(5) 0.108(3) Uani 1 1 d G U . . .
H9S H 0.5514 -0.2450 0.0862 0.129 Uiso 1 1 calc R U . . .
C10S C 0.4663(5) -0.1720(4) 0.0185(4) 0.116(3) Uani 1 1 d G U . . .
H10S H 0.4700 -0.2157 -0.0170 0.139 Uiso 1 1 calc R U . . .
C11S C 0.4126(5) -0.0907(5) 0.0093(4) 0.104(3) Uani 1 1 d G U . . .
H11S H 0.3795 -0.0788 -0.0327 0.125 Uiso 1 1 calc R U . . .
C12S C 0.4072(4) -0.0268(4) 0.0613(4) 0.094(3) Uani 1 1 d G U . . .
H12S H 0.3705 0.0287 0.0549 0.113 Uiso 1 1 calc R U . . .
C13S C 0.4549(8) 0.0193(9) 0.1737(8) 0.114(3) Uani 1 1 d . U . . .
N2 N 0.4511(10) 0.0753(9) 0.2173(8) 0.159(5) Uani 1 1 d . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
P1 N1 1.580(4) . ?
P1 C13 1.799(5) . ?
P1 C7 1.808(5) . ?
P1 C1 1.812(5) . ?
P2 N1 1.578(4) . ?
P2 C19 1.804(5) . ?
P2 C31 1.806(5) . ?
P2 C25 1.811(5) . ?
C1 C2 1.395(7) . ?
C1 C6 1.409(7) . ?
C2 C3 1.387(8) . ?
C2 H2 0.9500 . ?
C3 C4 1.388(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.386(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.377(7) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.389(8) . ?
C7 C8 1.393(7) . ?
C8 C9 1.389(7) . ?
C8 H8 0.9500 . ?
C9 C10 1.368(9) . ?
C9 H9 0.9500 . ?
C10 C11 1.387(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.395(8) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C14 1.390(6) . ?
C13 C18 1.412(6) . ?
C14 C15 1.381(7) . ?
C14 H14 0.9500 . ?
C15 C16 1.390(7) . ?
C15 H15 0.9500 . ?
C16 C17 1.370(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.397(7) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C20 1.404(7) . ?
C19 C24 1.404(7) . ?
C20 C21 1.382(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.382(8) . ?
C21 H21 0.9500 . ?
C22 C23 1.392(8) . ?
C22 H22 0.9500 . ?
C23 C24 1.386(8) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.379(7) . ?
C25 C26 1.380(7) . ?
C26 C27 1.402(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.373(9) . ?
C27 H27 0.9500 . ?
C28 C29 1.388(9) . ?
C28 H28 0.9500 . ?
C29 C30 1.410(7) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C31 C36 1.400(7) . ?
C31 C32 1.404(7) . ?
C32 C33 1.389(7) . ?
C32 H32 0.9500 . ?
C33 C34 1.381(8) . ?
C33 H33 0.9500 . ?
C34 C35 1.380(9) . ?
C34 H34 0.9500 . ?
C35 C36 1.380(8) . ?
C35 H35 0.9500 . ?
C36 H36 0.9500 . ?
C101 C107 1.437(11) . ?
C101 C102 1.483(11) . ?
C101 C106 1.508(10) . ?
C101 Mo1 2.261(7) . ?
C102 C103 1.504(12) . ?
C102 C108 1.510(10) . ?
C102 Mo1 2.303(8) . ?
C103 C104 1.361(10) . ?
C103 C109 1.445(12) . ?
C104 C110 1.461(12) . ?
C104 C105 1.554(11) . ?
C105 C106 1.362(10) . ?
C105 C111 1.456(9) . ?
C106 C112 1.431(11) . ?
C107 C114 1.390(10) . ?
C107 C113 1.464(11) . ?
C108 C115 1.385(10) . ?
C108 C116 1.435(12) . ?
C109 C117 1.394(14) . ?
C109 C116 1.477(12) . ?
C110 C119 1.418(11) . ?
C110 C118 1.452(12) . ?
C111 C120 1.400(10) . ?
C111 C119 1.431(10) . ?
C112 C121 1.409(11) . ?
C112 C113 1.489(11) . ?
C113 C123 1.393(12) . ?
C114 C124 1.488(11) . ?
C114 C115 1.506(10) . ?
C115 C125 1.467(9) . ?
C116 C126 1.369(12) . ?
C117 C118 1.432(13) . ?
C117 C127 1.509(14) . ?
C118 C128 1.438(15) . ?
C119 C129 1.431(10) . ?
C120 C130 1.449(10) . ?
C120 C121 1.451(10) . ?
C121 C122 1.456(12) . ?
C122 C157 1.339(12) . ?
C122 C156 1.451(13) . ?
C123 C157 1.437(13) . ?
C123 C158 1.473(12) . ?
C124 C158 1.409(11) . ?
C124 C159 1.445(10) . ?
C125 C160 1.411(11) . ?
C125 C159 1.464(10) . ?
C126 C160 1.440(12) . ?
C126 C152 1.495(14) . ?
C127 C152 1.336(13) . ?
C127 C153 1.442(15) . ?
C128 C154 1.351(14) . ?
C128 C153 1.474(13) . ?
C129 C155 1.418(11) . ?
C129 C154 1.453(11) . ?
C130 C155 1.387(11) . ?
C130 C156 1.469(11) . ?
C131 C137 1.382(13) . ?
C131 C132 1.420(12) . ?
C131 C136 1.425(12) . ?
C132 C133 1.438(13) . ?
C132 C138 1.460(11) . ?
C133 C134 1.366(12) . ?
C133 C139 1.440(13) . ?
C134 C140 1.414(11) . ?
C134 C135 1.518(13) . ?
C135 C136 1.341(12) . ?
C135 C141 1.467(12) . ?
C136 C142 1.502(13) . ?
C137 C144 1.392(11) . ?
C137 C143 1.461(14) . ?
C138 C145 1.377(12) . ?
C138 C146 1.409(13) . ?
C139 C147 1.333(13) . ?
C139 C146 1.490(13) . ?
C140 C149 1.438(11) . ?
C140 C148 1.442(13) . ?
C141 C150 1.416(12) . ?
C141 C149 1.430(11) . ?
C142 C151 1.365(13) . ?
C142 C143 1.456(13) . ?
C143 C153 1.376(15) . ?
C144 C145 1.459(13) . ?
C144 C154 1.488(13) . ?
C145 C155 1.457(10) . ?
C146 C156 1.378(12) . ?
C147 C148 1.434(12) . ?
C147 C157 1.477(14) . ?
C148 C158 1.412(12) . ?
C149 C159 1.423(10) . ?
C150 C160 1.443(12) . ?
C150 C151 1.446(12) . ?
C151 C152 1.473(14) . ?
C201 C207 1.437(11) . ?
C201 C202 1.483(11) . ?
C201 C206 1.508(10) . ?
C201 Mo2 2.251(8) . ?
C202 C203 1.504(12) . ?
C202 C208 1.510(10) . ?
C202 Mo2 2.329(9) . ?
C203 C204 1.361(10) . ?
C203 C209 1.445(12) . ?
C204 C210 1.461(12) . ?
C204 C205 1.554(11) . ?
C205 C206 1.362(10) . ?
C205 C211 1.456(9) . ?
C206 C212 1.430(11) . ?
C207 C214 1.390(10) . ?
C207 C213 1.464(11) . ?
C208 C215 1.385(10) . ?
C208 C216 1.435(13) . ?
C209 C217 1.394(14) . ?
C209 C216 1.477(12) . ?
C210 C219 1.418(11) . ?
C210 C218 1.452(12) . ?
C211 C220 1.400(10) . ?
C211 C219 1.431(10) . ?
C212 C221 1.409(11) . ?
C212 C213 1.489(11) . ?
C213 C223 1.393(12) . ?
C214 C224 1.488(11) . ?
C214 C215 1.506(10) . ?
C215 C225 1.467(9) . ?
C216 C226 1.369(12) . ?
C217 C218 1.432(13) . ?
C217 C227 1.509(14) . ?
C218 C228 1.438(15) . ?
C219 C229 1.431(10) . ?
C220 C230 1.449(10) . ?
C220 C221 1.451(11) . ?
C221 C222 1.456(12) . ?
C222 C257 1.339(12) . ?
C222 C256 1.451(13) . ?
C223 C257 1.437(13) . ?
C223 C258 1.473(12) . ?
C224 C258 1.409(11) . ?
C224 C259 1.444(10) . ?
C225 C260 1.412(11) . ?
C225 C259 1.464(10) . ?
C226 C260 1.440(12) . ?
C226 C252 1.495(14) . ?
C227 C252 1.336(13) . ?
C227 C253 1.442(15) . ?
C228 C254 1.351(14) . ?
C228 C253 1.474(13) . ?
C229 C255 1.418(11) . ?
C229 C254 1.453(11) . ?
C230 C255 1.387(11) . ?
C230 C256 1.469(11) . ?
C231 C237 1.381(13) . ?
C231 C232 1.420(13) . ?
C231 C236 1.425(12) . ?
C232 C233 1.438(13) . ?
C232 C238 1.460(11) . ?
C233 C234 1.366(12) . ?
C233 C239 1.440(13) . ?
C234 C240 1.414(11) . ?
C234 C235 1.518(14) . ?
C235 C236 1.341(12) . ?
C235 C241 1.466(12) . ?
C236 C242 1.502(14) . ?
C237 C244 1.391(11) . ?
C237 C243 1.461(14) . ?
C238 C245 1.377(12) . ?
C238 C246 1.409(13) . ?
C239 C247 1.333(13) . ?
C239 C246 1.490(13) . ?
C240 C249 1.438(11) . ?
C240 C248 1.442(13) . ?
C241 C250 1.416(12) . ?
C241 C249 1.430(11) . ?
C242 C251 1.365(13) . ?
C242 C243 1.456(13) . ?
C243 C253 1.376(15) . ?
C244 C245 1.459(13) . ?
C244 C254 1.488(13) . ?
C245 C255 1.457(10) . ?
C246 C256 1.378(12) . ?
C247 C248 1.434(12) . ?
C247 C257 1.477(14) . ?
C248 C258 1.412(12) . ?
C249 C259 1.423(10) . ?
C250 C260 1.443(12) . ?
C250 C251 1.446(12) . ?
C251 C252 1.474(14) . ?
Mo1 C42 1.931(8) . ?
Mo1 C41 1.938(9) . ?
Mo1 C305 2.310(4) . ?
Mo1 C301 2.366(4) . ?
Mo1 C304 2.384(3) . ?
Mo1 C302 2.471(3) . ?
Mo1 C303 2.481(3) . ?
C41 O41 1.192(11) . ?
C42 O42 1.167(10) . ?
C301 C305 1.4200 . ?
C301 C302 1.4200 . ?
C301 C306 1.5095 . ?
C302 C303 1.4200 . ?
C302 C307 1.5095 . ?
C303 C304 1.4200 . ?
C303 C308 1.5095 . ?
C304 C305 1.4200 . ?
C304 C309 1.5095 . ?
C305 C310 1.5095 . ?
C306 H30A 0.9800 . ?
C306 H30B 0.9800 . ?
C306 H30C 0.9800 . ?
C307 H30D 0.9800 . ?
C307 H30E 0.9800 . ?
C307 H30F 0.9800 . ?
C308 H30G 0.9800 . ?
C308 H30H 0.9800 . ?
C308 H30I 0.9800 . ?
C309 H30J 0.9800 . ?
C309 H30K 0.9800 . ?
C309 H30L 0.9800 . ?
C310 H31A 0.9800 . ?
C310 H31B 0.9800 . ?
C310 H31C 0.9800 . ?
Mo2 C44 1.933(8) . ?
Mo2 C43 1.937(9) . ?
Mo2 C315 2.310(4) . ?
Mo2 C311 2.366(4) . ?
Mo2 C314 2.384(4) . ?
Mo2 C312 2.471(3) . ?
Mo2 C313 2.481(3) . ?
C43 O43 1.191(11) . ?
C44 O44 1.169(10) . ?
C311 C312 1.4200 . ?
C311 C315 1.4200 . ?
C311 C316 1.5095 . ?
C312 C313 1.4200 . ?
C312 C317 1.5095 . ?
C313 C314 1.4200 . ?
C313 C318 1.5095 . ?
C314 C315 1.4200 . ?
C314 C319 1.5095 . ?
C315 C320 1.5095 . ?
C316 H31D 0.9800 . ?
C316 H31E 0.9800 . ?
C316 H31F 0.9800 . ?
C317 H31G 0.9800 . ?
C317 H31H 0.9800 . ?
C317 H31I 0.9800 . ?
C318 H31J 0.9800 . ?
C318 H31K 0.9800 . ?
C318 H31L 0.9800 . ?
C319 H31M 0.9800 . ?
C319 H31N 0.9800 . ?
C319 H31O 0.9800 . ?
C320 H32A 0.9800 . ?
C320 H32B 0.9800 . ?
C320 H32C 0.9800 . ?
Cl1 C1S 1.772(11) . ?
Cl2 C2S 1.766(11) . ?
C1S C6S 1.363(14) . ?
C1S C2S 1.404(11) . ?
C2S C3S 1.389(14) . ?
C3S C4S 1.376(14) . ?
C3S H3S 0.9500 . ?
C4S C5S 1.420(11) . ?
C4S H4S 0.9500 . ?
C5S C6S 1.366(14) . ?
C5S H5S 0.9500 . ?
C6S H6S 0.9500 . ?
C7S C13S 1.389(15) . ?
C7S C8S 1.3900 . ?
C7S C12S 1.3900 . ?
C8S C9S 1.3900 . ?
C8S H8S 0.9500 . ?
C9S C10S 1.3900 . ?
C9S H9S 0.9500 . ?
C10S C11S 1.3900 . ?
C10S H10S 0.9500 . ?
C11S C12S 1.3900 . ?
C11S H11S 0.9500 . ?
C12S H12S 0.9500 . ?
C13S N2 1.196(16) . ?

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
N1 P1 C13 109.2(2) . . ?
N1 P1 C7 110.8(2) . . ?
C13 P1 C7 106.4(2) . . ?
N1 P1 C1 114.7(2) . . ?
C13 P1 C1 107.1(2) . . ?
C7 P1 C1 108.3(2) . . ?
N1 P2 C19 114.2(2) . . ?
N1 P2 C31 108.5(2) . . ?
C19 P2 C31 108.7(2) . . ?
N1 P2 C25 110.9(2) . . ?
C19 P2 C25 107.6(2) . . ?
C31 P2 C25 106.7(2) . . ?
P2 N1 P1 146.1(3) . . ?
C2 C1 C6 120.0(5) . . ?
C2 C1 P1 121.2(4) . . ?
C6 C1 P1 118.7(4) . . ?
C3 C2 C1 119.3(5) . . ?
C3 C2 H2 120.4 . . ?
C1 C2 H2 120.4 . . ?
C2 C3 C4 120.3(5) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 120.7(5) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C6 C5 C4 119.7(5) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
C5 C6 C1 120.1(5) . . ?
C5 C6 H6 120.0 . . ?
C1 C6 H6 120.0 . . ?
C12 C7 C8 119.8(5) . . ?
C12 C7 P1 117.4(4) . . ?
C8 C7 P1 122.7(4) . . ?
C9 C8 C7 120.0(5) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C10 C9 C8 120.0(5) . . ?
C10 C9 H9 120.0 . . ?
C8 C9 H9 120.0 . . ?
C9 C10 C11 120.6(6) . . ?
C9 C10 H10 119.7 . . ?
C11 C10 H10 119.7 . . ?
C10 C11 C12 119.9(6) . . ?
C10 C11 H11 120.1 . . ?
C12 C11 H11 120.1 . . ?
C7 C12 C11 119.6(5) . . ?
C7 C12 H12 120.2 . . ?
C11 C12 H12 120.2 . . ?
C14 C13 C18 119.6(4) . . ?
C14 C13 P1 121.8(4) . . ?
C18 C13 P1 118.6(3) . . ?
C15 C14 C13 120.1(5) . . ?
C15 C14 H14 120.0 . . ?
C13 C14 H14 120.0 . . ?
C14 C15 C16 120.4(5) . . ?
C14 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C17 C16 C15 120.2(5) . . ?
C17 C16 H16 119.9 . . ?
C15 C16 H16 119.9 . . ?
C16 C17 C18 120.6(5) . . ?
C16 C17 H17 119.7 . . ?
C18 C17 H17 119.7 . . ?
C17 C18 C13 119.1(4) . . ?
C17 C18 H18 120.5 . . ?
C13 C18 H18 120.5 . . ?
C20 C19 C24 119.7(5) . . ?
C20 C19 P2 121.6(4) . . ?
C24 C19 P2 118.6(4) . . ?
C21 C20 C19 119.7(5) . . ?
C21 C20 H20 120.2 . . ?
C19 C20 H20 120.2 . . ?
C20 C21 C22 120.3(5) . . ?
C20 C21 H21 119.8 . . ?
C22 C21 H21 119.8 . . ?
C21 C22 C23 120.7(5) . . ?
C21 C22 H22 119.6 . . ?
C23 C22 H22 119.6 . . ?
C24 C23 C22 119.7(5) . . ?
C24 C23 H23 120.2 . . ?
C22 C23 H23 120.2 . . ?
C23 C24 C19 119.9(5) . . ?
C23 C24 H24 120.0 . . ?
C19 C24 H24 120.0 . . ?
C30 C25 C26 120.2(4) . . ?
C30 C25 P2 117.8(4) . . ?
C26 C25 P2 121.9(4) . . ?
C25 C26 C27 120.3(5) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 H26 119.9 . . ?
C28 C27 C26 119.5(5) . . ?
C28 C27 H27 120.2 . . ?
C26 C27 H27 120.2 . . ?
C27 C28 C29 120.9(5) . . ?
C27 C28 H28 119.5 . . ?
C29 C28 H28 119.5 . . ?
C28 C29 C30 119.2(6) . . ?
C28 C29 H29 120.4 . . ?
C30 C29 H29 120.4 . . ?
C25 C30 C29 119.9(5) . . ?
C25 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C36 C31 C32 118.9(5) . . ?
C36 C31 P2 118.9(4) . . ?
C32 C31 P2 122.1(4) . . ?
C33 C32 C31 119.7(5) . . ?
C33 C32 H32 120.1 . . ?
C31 C32 H32 120.1 . . ?
C34 C33 C32 120.3(5) . . ?
C34 C33 H33 119.8 . . ?
C32 C33 H33 119.8 . . ?
C35 C34 C33 120.4(5) . . ?
C35 C34 H34 119.8 . . ?
C33 C34 H34 119.8 . . ?
C36 C35 C34 120.1(5) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C35 C36 C31 120.6(5) . . ?
C35 C36 H36 119.7 . . ?
C31 C36 H36 119.7 . . ?
C107 C101 C102 119.3(6) . . ?
C107 C101 C106 103.5(7) . . ?
C102 C101 C106 115.5(7) . . ?
C107 C101 Mo1 124.7(5) . . ?
C102 C101 Mo1 72.6(4) . . ?
C106 C101 Mo1 119.7(5) . . ?
C101 C102 C103 120.5(6) . . ?
C101 C102 C108 115.8(7) . . ?
C103 C102 C108 102.4(7) . . ?
C101 C102 Mo1 69.5(4) . . ?
C103 C102 Mo1 123.2(5) . . ?
C108 C102 Mo1 123.9(5) . . ?
C104 C103 C109 120.0(9) . . ?
C104 C103 C102 120.5(8) . . ?
C109 C103 C102 111.3(7) . . ?
C103 C104 C110 121.3(8) . . ?
C103 C104 C105 120.0(7) . . ?
C110 C104 C105 105.6(6) . . ?
C106 C105 C111 122.3(7) . . ?
C106 C105 C104 119.0(6) . . ?
C111 C105 C104 105.9(6) . . ?
C105 C106 C112 117.7(6) . . ?
C105 C106 C101 123.6(7) . . ?
C112 C106 C101 110.7(7) . . ?
C114 C107 C101 124.3(7) . . ?
C114 C107 C113 115.4(7) . . ?
C101 C107 C113 111.9(7) . . ?
C115 C108 C116 119.0(7) . . ?
C115 C108 C102 122.1(7) . . ?
C116 C108 C102 110.3(7) . . ?
C117 C109 C103 120.5(8) . . ?
C117 C109 C116 121.3(9) . . ?
C103 C109 C116 106.6(8) . . ?
C119 C110 C118 121.6(8) . . ?
C119 C110 C104 108.9(7) . . ?
C118 C110 C104 118.6(8) . . ?
C120 C111 C119 120.0(6) . . ?
C120 C111 C105 119.9(7) . . ?
C119 C111 C105 108.6(6) . . ?
C121 C112 C106 122.6(7) . . ?
C121 C112 C113 118.2(8) . . ?
C106 C112 C113 107.0(6) . . ?
C123 C113 C107 125.1(7) . . ?
C123 C113 C112 117.9(8) . . ?
C107 C113 C112 106.1(7) . . ?
C107 C114 C124 122.3(7) . . ?
C107 C114 C115 117.3(7) . . ?
C124 C114 C115 107.7(6) . . ?
C108 C115 C125 120.3(7) . . ?
C108 C115 C114 120.5(6) . . ?
C125 C115 C114 106.6(6) . . ?
C126 C116 C108 121.4(8) . . ?
C126 C116 C109 119.3(10) . . ?
C108 C116 C109 108.7(7) . . ?
C109 C117 C118 121.0(9) . . ?
C109 C117 C127 118.8(9) . . ?
C118 C117 C127 107.5(10) . . ?
C117 C118 C128 110.2(9) . . ?
C117 C118 C110 118.5(9) . . ?
C128 C118 C110 117.8(9) . . ?
C110 C119 C129 118.5(7) . . ?
C110 C119 C111 110.9(7) . . ?
C129 C119 C111 118.9(7) . . ?
C111 C120 C130 120.4(7) . . ?
C111 C120 C121 118.7(6) . . ?
C130 C120 C121 108.2(7) . . ?
C112 C121 C120 118.9(7) . . ?
C112 C121 C122 121.3(8) . . ?
C120 C121 C122 108.4(7) . . ?
C157 C122 C156 120.4(9) . . ?
C157 C122 C121 119.4(8) . . ?
C156 C122 C121 107.7(7) . . ?
C113 C123 C157 121.6(8) . . ?
C113 C123 C158 118.4(8) . . ?
C157 C123 C158 108.5(9) . . ?
C158 C124 C159 121.1(7) . . ?
C158 C124 C114 120.0(7) . . ?
C159 C124 C114 107.5(6) . . ?
C160 C125 C159 120.1(7) . . ?
C160 C125 C115 119.8(7) . . ?
C159 C125 C115 108.6(6) . . ?
C116 C126 C160 121.3(8) . . ?
C116 C126 C152 119.0(9) . . ?
C160 C126 C152 107.2(9) . . ?
C152 C127 C153 124.4(11) . . ?
C152 C127 C117 118.4(10) . . ?
C153 C127 C117 106.0(9) . . ?
C154 C128 C118 120.9(9) . . ?
C154 C128 C153 120.9(10) . . ?
C118 C128 C153 106.7(10) . . ?
C155 C129 C119 120.8(7) . . ?
C155 C129 C154 108.4(7) . . ?
C119 C129 C154 119.0(8) . . ?
C155 C130 C120 119.8(7) . . ?
C155 C130 C156 120.2(7) . . ?
C120 C130 C156 107.7(7) . . ?
C137 C131 C132 120.4(8) . . ?
C137 C131 C136 110.9(10) . . ?
C132 C131 C136 118.0(9) . . ?
C131 C132 C133 121.2(8) . . ?
C131 C132 C138 118.1(8) . . ?
C133 C132 C138 108.7(9) . . ?
C134 C133 C132 120.2(10) . . ?
C134 C133 C139 120.0(9) . . ?
C132 C133 C139 109.2(8) . . ?
C133 C134 C140 121.7(10) . . ?
C133 C134 C135 118.4(8) . . ?
C140 C134 C135 107.6(8) . . ?
C136 C135 C141 123.0(10) . . ?
C136 C135 C134 119.8(8) . . ?
C141 C135 C134 105.4(7) . . ?
C135 C136 C131 122.4(10) . . ?
C135 C136 C142 117.6(9) . . ?
C131 C136 C142 107.3(8) . . ?
C131 C137 C144 122.7(10) . . ?
C131 C137 C143 108.2(8) . . ?
C144 C137 C143 116.9(9) . . ?
C145 C138 C146 120.1(8) . . ?
C145 C138 C132 120.4(9) . . ?
C146 C138 C132 106.7(8) . . ?
C147 C139 C133 120.1(9) . . ?
C147 C139 C146 121.5(10) . . ?
C133 C139 C146 105.1(9) . . ?
C134 C140 C149 109.3(8) . . ?
C134 C140 C148 117.9(8) . . ?
C149 C140 C148 120.5(7) . . ?
C150 C141 C149 120.7(7) . . ?
C150 C141 C135 118.4(8) . . ?
C149 C141 C135 108.5(8) . . ?
C151 C142 C143 122.9(10) . . ?
C151 C142 C136 121.0(9) . . ?
C143 C142 C136 105.0(9) . . ?
C153 C143 C142 118.1(11) . . ?
C153 C143 C137 121.9(9) . . ?
C142 C143 C137 108.6(9) . . ?
C137 C144 C145 118.1(9) . . ?
C137 C144 C154 122.2(10) . . ?
C145 C144 C154 106.8(7) . . ?
C138 C145 C155 120.2(9) . . ?
C138 C145 C144 120.2(8) . . ?
C155 C145 C144 107.5(8) . . ?
C156 C146 C138 122.2(8) . . ?
C156 C146 C139 116.3(9) . . ?
C138 C146 C139 110.3(9) . . ?
C139 C147 C148 121.7(10) . . ?
C139 C147 C157 120.4(9) . . ?
C148 C147 C157 106.6(9) . . ?
C158 C148 C147 110.9(9) . . ?
C158 C148 C140 119.3(8) . . ?
C147 C148 C140 118.6(9) . . ?
C159 C149 C141 119.9(7) . . ?
C159 C149 C140 119.5(7) . . ?
C141 C149 C140 109.1(7) . . ?
C141 C150 C160 120.1(7) . . ?
C141 C150 C151 119.5(9) . . ?
C160 C150 C151 108.3(8) . . ?
C142 C151 C150 120.5(10) . . ?
C142 C151 C152 118.2(9) . . ?
C150 C151 C152 108.3(8) . . ?
C127 C152 C151 118.0(11) . . ?
C127 C152 C126 123.1(9) . . ?
C151 C152 C126 106.6(8) . . ?
C143 C153 C127 118.4(9) . . ?
C143 C153 C128 119.5(11) . . ?
C127 C153 C128 109.6(10) . . ?
C128 C154 C129 122.1(9) . . ?
C128 C154 C144 118.5(8) . . ?
C129 C154 C144 107.6(8) . . ?
C130 C155 C129 120.2(7) . . ?
C130 C155 C145 119.1(7) . . ?
C129 C155 C145 109.6(8) . . ?
C146 C156 C122 122.0(9) . . ?
C146 C156 C130 118.2(9) . . ?
C122 C156 C130 108.0(7) . . ?
C122 C157 C123 121.6(9) . . ?
C122 C157 C147 119.4(9) . . ?
C123 C157 C147 107.3(8) . . ?
C124 C158 C148 120.4(8) . . ?
C124 C158 C123 118.8(8) . . ?
C148 C158 C123 106.6(8) . . ?
C149 C159 C124 119.0(7) . . ?
C149 C159 C125 119.4(7) . . ?
C124 C159 C125 109.7(6) . . ?
C125 C160 C126 118.2(7) . . ?
C125 C160 C150 119.8(8) . . ?
C126 C160 C150 109.6(8) . . ?
C207 C201 C202 119.4(6) . . ?
C207 C201 C206 103.5(7) . . ?
C202 C201 C206 115.4(7) . . ?
C207 C201 Mo2 121.2(6) . . ?
C202 C201 Mo2 74.0(5) . . ?
C206 C201 Mo2 122.2(5) . . ?
C201 C202 C203 120.5(6) . . ?
C201 C202 C208 115.7(7) . . ?
C203 C202 C208 102.4(7) . . ?
C201 C202 Mo2 68.3(4) . . ?
C203 C202 Mo2 126.6(5) . . ?
C208 C202 Mo2 121.2(6) . . ?
C204 C203 C209 120.0(9) . . ?
C204 C203 C202 120.5(8) . . ?
C209 C203 C202 111.3(7) . . ?
C203 C204 C210 121.4(8) . . ?
C203 C204 C205 120.0(7) . . ?
C210 C204 C205 105.6(6) . . ?
C206 C205 C211 122.3(7) . . ?
C206 C205 C204 119.0(6) . . ?
C211 C205 C204 105.9(6) . . ?
C205 C206 C212 117.7(7) . . ?
C205 C206 C201 123.6(8) . . ?
C212 C206 C201 110.7(7) . . ?
C214 C207 C201 124.3(7) . . ?
C214 C207 C213 115.4(7) . . ?
C201 C207 C213 111.9(7) . . ?
C215 C208 C216 119.0(7) . . ?
C215 C208 C202 122.1(7) . . ?
C216 C208 C202 110.3(7) . . ?
C217 C209 C203 120.6(8) . . ?
C217 C209 C216 121.3(10) . . ?
C203 C209 C216 106.6(8) . . ?
C219 C210 C218 121.7(8) . . ?
C219 C210 C204 108.9(7) . . ?
C218 C210 C204 118.5(8) . . ?
C220 C211 C219 120.0(6) . . ?
C220 C211 C205 119.8(7) . . ?
C219 C211 C205 108.6(6) . . ?
C221 C212 C206 122.5(7) . . ?
C221 C212 C213 118.2(8) . . ?
C206 C212 C213 107.0(6) . . ?
C223 C213 C207 125.1(7) . . ?
C223 C213 C212 117.9(8) . . ?
C207 C213 C212 106.1(7) . . ?
C207 C214 C224 122.2(7) . . ?
C207 C214 C215 117.2(7) . . ?
C224 C214 C215 107.7(6) . . ?
C208 C215 C225 120.3(8) . . ?
C208 C215 C214 120.5(6) . . ?
C225 C215 C214 106.6(6) . . ?
C226 C216 C208 121.4(8) . . ?
C226 C216 C209 119.4(10) . . ?
C208 C216 C209 108.7(8) . . ?
C209 C217 C218 121.0(9) . . ?
C209 C217 C227 118.8(9) . . ?
C218 C217 C227 107.4(10) . . ?
C217 C218 C228 110.2(9) . . ?
C217 C218 C210 118.5(9) . . ?
C228 C218 C210 117.8(9) . . ?
C210 C219 C229 118.4(7) . . ?
C210 C219 C211 110.9(7) . . ?
C229 C219 C211 118.9(7) . . ?
C211 C220 C230 120.4(7) . . ?
C211 C220 C221 118.7(6) . . ?
C230 C220 C221 108.2(7) . . ?
C212 C221 C220 118.9(7) . . ?
C212 C221 C222 121.3(8) . . ?
C220 C221 C222 108.4(7) . . ?
C257 C222 C256 120.3(9) . . ?
C257 C222 C221 119.4(8) . . ?
C256 C222 C221 107.7(7) . . ?
C213 C223 C257 121.7(8) . . ?
C213 C223 C258 118.3(8) . . ?
C257 C223 C258 108.5(9) . . ?
C258 C224 C259 121.2(8) . . ?
C258 C224 C214 120.0(7) . . ?
C259 C224 C214 107.5(6) . . ?
C260 C225 C259 120.0(7) . . ?
C260 C225 C215 119.7(7) . . ?
C259 C225 C215 108.6(6) . . ?
C216 C226 C260 121.4(8) . . ?
C216 C226 C252 119.0(9) . . ?
C260 C226 C252 107.1(9) . . ?
C252 C227 C253 124.5(11) . . ?
C252 C227 C217 118.4(10) . . ?
C253 C227 C217 106.1(9) . . ?
C254 C228 C218 120.8(9) . . ?
C254 C228 C253 120.9(10) . . ?
C218 C228 C253 106.7(10) . . ?
C255 C229 C219 120.7(7) . . ?
C255 C229 C254 108.4(7) . . ?
C219 C229 C254 119.1(8) . . ?
C255 C230 C220 119.8(7) . . ?
C255 C230 C256 120.1(7) . . ?
C220 C230 C256 107.7(7) . . ?
C237 C231 C232 120.4(8) . . ?
C237 C231 C236 110.9(10) . . ?
C232 C231 C236 118.0(9) . . ?
C231 C232 C233 121.1(8) . . ?
C231 C232 C238 118.1(8) . . ?
C233 C232 C238 108.7(9) . . ?
C234 C233 C232 120.2(10) . . ?
C234 C233 C239 119.9(9) . . ?
C232 C233 C239 109.2(8) . . ?
C233 C234 C240 121.7(10) . . ?
C233 C234 C235 118.4(8) . . ?
C240 C234 C235 107.5(8) . . ?
C236 C235 C241 123.1(10) . . ?
C236 C235 C234 119.7(8) . . ?
C241 C235 C234 105.5(7) . . ?
C235 C236 C231 122.4(10) . . ?
C235 C236 C242 117.4(9) . . ?
C231 C236 C242 107.3(8) . . ?
C231 C237 C244 122.7(10) . . ?
C231 C237 C243 108.2(8) . . ?
C244 C237 C243 116.8(10) . . ?
C245 C238 C246 120.1(8) . . ?
C245 C238 C232 120.4(10) . . ?
C246 C238 C232 106.7(8) . . ?
C247 C239 C233 120.1(9) . . ?
C247 C239 C246 121.4(10) . . ?
C233 C239 C246 105.1(9) . . ?
C234 C240 C249 109.4(8) . . ?
C234 C240 C248 117.9(8) . . ?
C249 C240 C248 120.5(7) . . ?
C250 C241 C249 120.7(7) . . ?
C250 C241 C235 118.5(8) . . ?
C249 C241 C235 108.5(8) . . ?
C251 C242 C243 123.0(10) . . ?
C251 C242 C236 121.0(9) . . ?
C243 C242 C236 105.0(9) . . ?
C253 C243 C242 118.0(11) . . ?
C253 C243 C237 121.9(9) . . ?
C242 C243 C237 108.6(9) . . ?
C237 C244 C245 118.1(9) . . ?
C237 C244 C254 122.3(10) . . ?
C245 C244 C254 106.9(7) . . ?
C238 C245 C255 120.2(9) . . ?
C238 C245 C244 120.3(8) . . ?
C255 C245 C244 107.5(8) . . ?
C256 C246 C238 122.2(8) . . ?
C256 C246 C239 116.3(9) . . ?
C238 C246 C239 110.3(9) . . ?
C239 C247 C248 121.7(10) . . ?
C239 C247 C257 120.4(9) . . ?
C248 C247 C257 106.6(9) . . ?
C258 C248 C247 111.0(9) . . ?
C258 C248 C240 119.3(8) . . ?
C247 C248 C240 118.6(9) . . ?
C259 C249 C241 119.9(7) . . ?
C259 C249 C240 119.6(7) . . ?
C241 C249 C240 109.1(7) . . ?
C241 C250 C260 120.2(7) . . ?
C241 C250 C251 119.3(9) . . ?
C260 C250 C251 108.4(8) . . ?
C242 C251 C250 120.6(10) . . ?
C242 C251 C252 118.2(9) . . ?
C250 C251 C252 108.2(9) . . ?
C227 C252 C251 118.0(11) . . ?
C227 C252 C226 123.1(10) . . ?
C251 C252 C226 106.7(8) . . ?
C243 C253 C227 118.3(9) . . ?
C243 C253 C228 119.5(11) . . ?
C227 C253 C228 109.6(10) . . ?
C228 C254 C229 122.1(9) . . ?
C228 C254 C244 118.4(9) . . ?
C229 C254 C244 107.5(8) . . ?
C230 C255 C229 120.3(7) . . ?
C230 C255 C245 119.1(8) . . ?
C229 C255 C245 109.6(8) . . ?
C246 C256 C222 122.0(9) . . ?
C246 C256 C230 118.2(9) . . ?
C222 C256 C230 108.0(7) . . ?
C222 C257 C223 121.6(9) . . ?
C222 C257 C247 119.5(10) . . ?
C223 C257 C247 107.3(8) . . ?
C224 C258 C248 120.5(8) . . ?
C224 C258 C223 118.8(8) . . ?
C248 C258 C223 106.6(8) . . ?
C249 C259 C224 119.0(7) . . ?
C249 C259 C225 119.5(7) . . ?
C224 C259 C225 109.7(6) . . ?
C225 C260 C226 118.2(7) . . ?
C225 C260 C250 119.8(8) . . ?
C226 C260 C250 109.6(8) . . ?
C42 Mo1 C41 78.2(4) . . ?
C42 Mo1 C101 86.6(3) . . ?
C41 Mo1 C101 107.2(3) . . ?
C42 Mo1 C102 111.3(3) . . ?
C41 Mo1 C102 84.3(3) . . ?
C101 Mo1 C102 37.9(3) . . ?
C42 Mo1 C305 95.4(3) . . ?
C41 Mo1 C305 95.1(3) . . ?
C101 Mo1 C305 157.5(3) . . ?
C102 Mo1 C305 152.5(2) . . ?
C42 Mo1 C301 90.7(3) . . ?
C41 Mo1 C301 128.4(3) . . ?
C101 Mo1 C301 122.4(3) . . ?
C102 Mo1 C301 144.7(2) . . ?
C305 Mo1 C301 35.33(5) . . ?
C42 Mo1 C304 128.6(3) . . ?
C41 Mo1 C304 90.7(3) . . ?
C101 Mo1 C304 143.7(2) . . ?
C102 Mo1 C304 117.3(2) . . ?
C305 Mo1 C304 35.17(5) . . ?
C301 Mo1 C304 57.85(7) . . ?
C42 Mo1 C302 118.6(3) . . ?
C41 Mo1 C302 147.1(3) . . ?
C101 Mo1 C302 102.1(2) . . ?
C102 Mo1 C302 111.5(2) . . ?
C305 Mo1 C302 57.32(7) . . ?
C301 Mo1 C302 34.1 . . ?
C304 Mo1 C302 56.46(6) . . ?
C42 Mo1 C303 147.1(3) . . ?
C41 Mo1 C303 118.5(3) . . ?
C101 Mo1 C303 111.8(2) . . ?
C102 Mo1 C303 99.0(2) . . ?
C305 Mo1 C303 57.17(6) . . ?
C301 Mo1 C303 56.52(6) . . ?
C304 Mo1 C303 33.9 . . ?
C302 Mo1 C303 33.3 . . ?
O41 C41 Mo1 173.7(8) . . ?
O42 C42 Mo1 177.4(11) . . ?
C305 C301 C302 108.0 . . ?
C305 C301 C306 126.0 . . ?
C302 C301 C306 126.0 . . ?
C305 C301 Mo1 70.18(13) . . ?
C302 C301 Mo1 77.01(11) . . ?
C306 C301 Mo1 118.66(11) . . ?
C303 C302 C301 108.0 . . ?
C303 C302 C307 126.0 . . ?
C301 C302 C307 126.0 . . ?
C303 C302 Mo1 73.74(12) . . ?
C301 C302 Mo1 68.93(12) . . ?
C307 C302 Mo1 122.96(11) . . ?
C302 C303 C304 108.0 . . ?
C302 C303 C308 126.0 . . ?
C304 C303 C308 126.0 . . ?
C302 C303 Mo1 72.94(12) . . ?
C304 C303 Mo1 69.30(12) . . ?
C308 C303 Mo1 123.38(11) . . ?
C303 C304 C305 108.0 . . ?
C303 C304 C309 126.0 . . ?
C305 C304 C309 126.0 . . ?
C303 C304 Mo1 76.84(12) . . ?
C305 C304 Mo1 69.59(12) . . ?
C309 C304 Mo1 119.36(12) . . ?
C301 C305 C304 108.0 . . ?
C301 C305 C310 126.0 . . ?
C304 C305 C310 126.0 . . ?
C301 C305 Mo1 74.49(13) . . ?
C304 C305 Mo1 75.24(12) . . ?
C310 C305 Mo1 116.37(11) . . ?
C301 C306 H30A 109.5 . . ?
C301 C306 H30B 109.5 . . ?
H30A C306 H30B 109.5 . . ?
C301 C306 H30C 109.5 . . ?
H30A C306 H30C 109.5 . . ?
H30B C306 H30C 109.5 . . ?
C302 C307 H30D 109.5 . . ?
C302 C307 H30E 109.5 . . ?
H30D C307 H30E 109.5 . . ?
C302 C307 H30F 109.5 . . ?
H30D C307 H30F 109.5 . . ?
H30E C307 H30F 109.5 . . ?
C303 C308 H30G 109.5 . . ?
C303 C308 H30H 109.5 . . ?
H30G C308 H30H 109.5 . . ?
C303 C308 H30I 109.5 . . ?
H30G C308 H30I 109.5 . . ?
H30H C308 H30I 109.5 . . ?
C304 C309 H30J 109.5 . . ?
C304 C309 H30K 109.5 . . ?
H30J C309 H30K 109.5 . . ?
C304 C309 H30L 109.5 . . ?
H30J C309 H30L 109.5 . . ?
H30K C309 H30L 109.5 . . ?
C305 C310 H31A 109.5 . . ?
C305 C310 H31B 109.5 . . ?
H31A C310 H31B 109.5 . . ?
C305 C310 H31C 109.5 . . ?
H31A C310 H31C 109.5 . . ?
H31B C310 H31C 109.5 . . ?
C44 Mo2 C43 78.1(4) . . ?
C44 Mo2 C201 80.2(4) . . ?
C43 Mo2 C201 103.4(4) . . ?
C44 Mo2 C315 95.1(3) . . ?
C43 Mo2 C315 95.3(3) . . ?
C201 Mo2 C315 159.3(3) . . ?
C44 Mo2 C202 111.6(3) . . ?
C43 Mo2 C202 89.4(4) . . ?
C201 Mo2 C202 37.7(3) . . ?
C315 Mo2 C202 153.3(3) . . ?
C44 Mo2 C311 90.6(3) . . ?
C43 Mo2 C311 128.6(3) . . ?
C201 Mo2 C311 124.1(3) . . ?
C315 Mo2 C311 35.33(5) . . ?
C202 Mo2 C311 140.1(3) . . ?
C44 Mo2 C314 128.3(3) . . ?
C43 Mo2 C314 90.7(3) . . ?
C201 Mo2 C314 150.7(3) . . ?
C315 Mo2 C314 35.17(5) . . ?
C202 Mo2 C314 118.7(3) . . ?
C311 Mo2 C314 57.85(7) . . ?
C44 Mo2 C312 118.7(3) . . ?
C43 Mo2 C312 147.1(3) . . ?
C201 Mo2 C312 107.2(3) . . ?
C315 Mo2 C312 57.33(7) . . ?
C202 Mo2 C312 107.5(3) . . ?
C311 Mo2 C312 34.1 . . ?
C314 Mo2 C312 56.46(6) . . ?
C44 Mo2 C313 147.0(3) . . ?
C43 Mo2 C313 118.4(3) . . ?
C201 Mo2 C313 118.8(3) . . ?
C315 Mo2 C313 57.17(6) . . ?
C202 Mo2 C313 97.6(3) . . ?
C311 Mo2 C313 56.53(6) . . ?
C314 Mo2 C313 33.9 . . ?
C312 Mo2 C313 33.3 . . ?
O43 C43 Mo2 174.0(14) . . ?
O44 C44 Mo2 170.3(9) . . ?
C312 C311 C315 108.0 . . ?
C312 C311 C316 126.0 . . ?
C315 C311 C316 126.0 . . ?
C312 C311 Mo2 77.01(12) . . ?
C315 C311 Mo2 70.20(13) . . ?
C316 C311 Mo2 118.64(11) . . ?
C311 C312 C313 108.0 . . ?
C311 C312 C317 126.0 . . ?
C313 C312 C317 126.0 . . ?
C311 C312 Mo2 68.93(12) . . ?
C313 C312 Mo2 73.75(12) . . ?
C317 C312 Mo2 122.94(11) . . ?
C312 C313 C314 108.0 . . ?
C312 C313 C318 126.0 . . ?
C314 C313 C318 126.0 . . ?
C312 C313 Mo2 72.92(12) . . ?
C314 C313 Mo2 69.31(12) . . ?
C318 C313 Mo2 123.39(11) . . ?
C315 C314 C313 108.0 . . ?
C315 C314 C319 126.0 . . ?
C313 C314 C319 126.0 . . ?
C315 C314 Mo2 69.58(12) . . ?
C313 C314 Mo2 76.82(12) . . ?
C319 C314 Mo2 119.38(12) . . ?
C311 C315 C314 108.0 . . ?
C311 C315 C320 126.0 . . ?
C314 C315 C320 126.0 . . ?
C311 C315 Mo2 74.47(13) . . ?
C314 C315 Mo2 75.25(12) . . ?
C320 C315 Mo2 116.38(11) . . ?
C311 C316 H31D 109.5 . . ?
C311 C316 H31E 109.5 . . ?
H31D C316 H31E 109.5 . . ?
C311 C316 H31F 109.5 . . ?
H31D C316 H31F 109.5 . . ?
H31E C316 H31F 109.5 . . ?
C312 C317 H31G 109.5 . . ?
C312 C317 H31H 109.5 . . ?
H31G C317 H31H 109.5 . . ?
C312 C317 H31I 109.5 . . ?
H31G C317 H31I 109.5 . . ?
H31H C317 H31I 109.5 . . ?
C313 C318 H31J 109.5 . . ?
C313 C318 H31K 109.5 . . ?
H31J C318 H31K 109.5 . . ?
C313 C318 H31L 109.5 . . ?
H31J C318 H31L 109.5 . . ?
H31K C318 H31L 109.5 . . ?
C314 C319 H31M 109.5 . . ?
C314 C319 H31N 109.5 . . ?
H31M C319 H31N 109.5 . . ?
C314 C319 H31O 109.5 . . ?
H31M C319 H31O 109.5 . . ?
H31N C319 H31O 109.5 . . ?
C315 C320 H32A 109.5 . . ?
C315 C320 H32B 109.5 . . ?
H32A C320 H32B 109.5 . . ?
C315 C320 H32C 109.5 . . ?
H32A C320 H32C 109.5 . . ?
H32B C320 H32C 109.5 . . ?
C6S C1S C2S 120.1(10) . . ?
C6S C1S Cl1 120.8(7) . . ?
C2S C1S Cl1 119.1(9) . . ?
C3S C2S C1S 118.6(10) . . ?
C3S C2S Cl2 121.1(7) . . ?
C1S C2S Cl2 120.3(9) . . ?
C4S C3S C2S 121.4(8) . . ?
C4S C3S H3S 119.3 . . ?
C2S C3S H3S 119.3 . . ?
C3S C4S C5S 118.8(11) . . ?
C3S C4S H4S 120.6 . . ?
C5S C4S H4S 120.6 . . ?
C6S C5S C4S 119.3(10) . . ?
C6S C5S H5S 120.4 . . ?
C4S C5S H5S 120.4 . . ?
C1S C6S C5S 121.8(9) . . ?
C1S C6S H6S 119.1 . . ?
C5S C6S H6S 119.1 . . ?
C13S C7S C8S 118.8(8) . . ?
C13S C7S C12S 121.1(8) . . ?
C8S C7S C12S 120.0 . . ?
C7S C8S C9S 120.0 . . ?
C7S C8S H8S 120.0 . . ?
C9S C8S H8S 120.0 . . ?
C10S C9S C8S 120.0 . . ?
C10S C9S H9S 120.0 . . ?
C8S C9S H9S 120.0 . . ?
C9S C10S C11S 120.0 . . ?
C9S C10S H10S 120.0 . . ?
C11S C10S H10S 120.0 . . ?
C10S C11S C12S 120.0 . . ?
C10S C11S H11S 120.0 . . ?
C12S C11S H11S 120.0 . . ?
C11S C12S C7S 120.0 . . ?
C11S C12S H12S 120.0 . . ?
C7S C12S H12S 120.0 . . ?
N2 C13S C7S 177.7(15) . . ?

_refine_diff_density_max         0.870
_refine_diff_density_min         -1.201
_refine_diff_density_rms         0.113

_shelxl_version_number           2013-2


_chemical_properties_physical    'Air-sensitive, Oxygen-sensitive'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_ppnmocp
_database_code_depnum_ccdc_archive 'CCDC 1051550'
_audit_update_record             
;
2015-02-27 deposited with the CCDC.
2015-04-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C103 H35 Mo N O2 P2'
_chemical_formula_weight         1476.20

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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'

_cell_length_a                   21.4540(10)
_cell_length_b                   16.3401(10)
_cell_length_c                   19.8350(8)
_cell_angle_alpha                90.00
_cell_angle_beta                 117.151(3)
_cell_angle_gamma                90.00
_cell_volume                     6187.2(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    45000
_cell_measurement_theta_min      5
_cell_measurement_theta_max      32

_exptl_crystal_description       plate
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.03
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2992
_exptl_absorpt_coefficient_mu    0.460
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.81036
_diffrn_radiation_type           synchrotron
_diffrn_radiation_source         'BL 14.2 PSF, BESSY, Berlin, Germany'
_diffrn_radiation_monochromator  Si(111)
_diffrn_measurement_device_type  MAR225
_diffrn_measurement_method       CCD
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            112100
_diffrn_reflns_av_R_equivalents  0.0277
_diffrn_reflns_av_sigmaI/netI    0.0164
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         34.25
_reflns_number_total             16771
_reflns_number_gt                15750
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       XDS
_computing_cell_refinement       XDS
_computing_data_reduction        XDS
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0500P)²+19.3000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         16770
_refine_ls_number_parameters     982
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0544
_refine_ls_R_factor_gt           0.0516
_refine_ls_wR_factor_ref         0.1269
_refine_ls_wR_factor_gt          0.1251
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.386362(10) 0.617287(11) 0.299313(10) 0.01469(6) Uani 1 1 d . . .
P1 P 0.68301(3) 0.62951(3) 0.36733(3) 0.01081(10) Uani 1 1 d . . .
P2 P 0.69679(3) 0.77808(3) 0.46010(3) 0.01194(10) Uani 1 1 d . . .
N1 N 0.66611(10) 0.69703(11) 0.41327(11) 0.0163(3) Uani 1 1 d . . .
O1 O 0.49314(10) 0.65381(13) 0.46581(11) 0.0305(4) Uani 1 1 d . . .
O2 O 0.38607(13) 0.45903(13) 0.38635(14) 0.0390(5) Uani 1 1 d . . .
C1 C 0.27952(12) 0.63728(13) 0.29034(13) 0.0171(4) Uani 1 1 d . . .
C2 C 0.21628(12) 0.63763(14) 0.21644(14) 0.0192(4) Uani 1 1 d . . .
C3 C 0.16190(14) 0.59010(15) 0.22241(17) 0.0281(6) Uani 1 1 d . . .
C4 C 0.18641(15) 0.56822(14) 0.30057(19) 0.0294(6) Uani 1 1 d . . .
C5 C 0.25537(14) 0.60138(14) 0.34305(16) 0.0241(5) Uani 1 1 d . . .
C6 C 0.27525(15) 0.63160(17) 0.41484(15) 0.0282(6) Uani 1 1 d . . .
C7 C 0.31482(14) 0.70886(18) 0.43857(13) 0.0273(5) Uani 1 1 d . . .
C8 C 0.33184(12) 0.75025(16) 0.38824(13) 0.0212(4) Uani 1 1 d . . .
C9 C 0.32019(11) 0.71546(14) 0.31450(12) 0.0159(4) Uani 1 1 d . . .
C10 C 0.29232(11) 0.78562(14) 0.26213(13) 0.0170(4) Uani 1 1 d . . .
C11 C 0.23670(12) 0.77938(15) 0.18986(13) 0.0186(4) Uani 1 1 d . . .
C12 C 0.19753(12) 0.70201(16) 0.16630(13) 0.0205(4) Uani 1 1 d . . .
C13 C 0.12423(14) 0.7223(2) 0.12034(13) 0.0296(6) Uani 1 1 d . . .
C14 C 0.07215(14) 0.6753(2) 0.12471(16) 0.0361(7) Uani 1 1 d . . .
C15 C 0.09114(15) 0.60817(19) 0.17664(19) 0.0352(7) Uani 1 1 d . . .
C16 C 0.04293(17) 0.60529(19) 0.2100(2) 0.0411(8) Uani 1 1 d . . .
C17 C 0.06628(17) 0.58459(16) 0.2841(2) 0.0395(8) Uani 1 1 d . . .
C18 C 0.13876(18) 0.56455(15) 0.3314(2) 0.0374(7) Uani 1 1 d . . .
C19 C 0.15967(19) 0.59585(17) 0.4059(2) 0.0385(8) Uani 1 1 d . . .
C20 C 0.22654(18) 0.62988(19) 0.44669(18) 0.0364(7) Uani 1 1 d . . .
C21 C 0.23535(18) 0.7047(2) 0.48941(15) 0.0374(7) Uani 1 1 d . . .
C22 C 0.28947(15) 0.7532(2) 0.48438(13) 0.0329(6) Uani 1 1 d . . .
C23 C 0.28365(15) 0.8389(2) 0.47989(15) 0.0348(7) Uani 1 1 d . . .
C24 C 0.30119(14) 0.88165(18) 0.42799(16) 0.0304(6) Uani 1 1 d . . .
C25 C 0.32412(13) 0.83750(17) 0.38271(16) 0.0258(5) Uani 1 1 d . . .
C26 C 0.29922(13) 0.86022(15) 0.30414(16) 0.0235(5) Uani 1 1 d . . .
C27 C 0.25254(16) 0.92474(15) 0.27277(19) 0.0297(6) Uani 1 1 d . . .
C28 C 0.19578(16) 0.91815(16) 0.19841(18) 0.0303(6) Uani 1 1 d . . .
C29 C 0.18756(14) 0.84579(18) 0.15805(15) 0.0267(5) Uani 1 1 d . . .
C30 C 0.11824(15) 0.8106(2) 0.11502(14) 0.0323(6) Uani 1 1 d U . .
C31 C 0.05997(15) 0.8494(2) 0.11459(15) 0.0359(7) Uani 1 1 d . . .
C32 C 0.00568(14) 0.8006(2) 0.11924(14) 0.0362(7) Uani 1 1 d . . .
C33 C 0.01164(14) 0.7161(2) 0.12476(16) 0.0389(8) Uani 1 1 d . . .
C34 C -0.00690(14) 0.6726(2) 0.17678(19) 0.0373(7) Uani 1 1 d . . .
C35 C -0.03049(14) 0.7157(2) 0.22093(19) 0.0358(7) Uani 1 1 d . . .
C36 C -0.00548(15) 0.69268(18) 0.3000(2) 0.0338(7) Uani 1 1 d . . .
C37 C 0.04134(18) 0.62953(17) 0.3309(2) 0.0376(8) Uani 1 1 d . . .
C38 C 0.09902(19) 0.63636(17) 0.4057(2) 0.0382(8) Uani 1 1 d U . .
C39 C 0.10781(18) 0.70781(18) 0.44743(18) 0.0344(7) Uani 1 1 d U . .
C40 C 0.17768(18) 0.7431(2) 0.49025(15) 0.0363(7) Uani 1 1 d U . .
C41 C 0.17137(16) 0.8317(2) 0.48531(14) 0.0324(6) Uani 1 1 d . . .
C42 C 0.22303(15) 0.8784(2) 0.47979(15) 0.0341(7) Uani 1 1 d . . .
C43 C 0.20332(15) 0.94673(18) 0.42741(18) 0.0329(6) Uani 1 1 d . . .
C44 C 0.25175(15) 0.94903(17) 0.39444(19) 0.0336(7) Uani 1 1 d . . .
C45 C 0.22816(16) 0.96997(15) 0.3202(2) 0.0333(7) Uani 1 1 d . . .
C46 C 0.15540(16) 0.98975(14) 0.2732(2) 0.0318(6) Uani 1 1 d . . .
C47 C 0.13493(18) 0.95765(17) 0.19830(19) 0.0352(7) Uani 1 1 d . . .
C48 C 0.06874(16) 0.9239(2) 0.15695(17) 0.0344(7) Uani 1 1 d . . .
C49 C 0.01985(15) 0.9212(2) 0.18935(17) 0.0325(6) Uani 1 1 d . . .
C50 C -0.01904(14) 0.8452(2) 0.16586(15) 0.0322(6) Uani 1 1 d . . .
C51 C -0.03665(13) 0.8032(2) 0.21541(16) 0.0300(6) Uani 1 1 d . . .
C52 C -0.01588(13) 0.83609(17) 0.29116(15) 0.0246(5) Uani 1 1 d . . .
C53 C 0.00327(14) 0.76758(16) 0.34307(17) 0.0263(5) Uani 1 1 d . . .
C54 C 0.05873(15) 0.77475(16) 0.41530(16) 0.0265(5) Uani 1 1 d . . .
C55 C 0.09768(15) 0.85122(17) 0.43872(14) 0.0257(5) Uani 1 1 d . . .
C56 C 0.07913(14) 0.91653(16) 0.38880(15) 0.0247(5) Uani 1 1 d . . .
C57 C 0.13289(15) 0.96531(15) 0.38292(17) 0.0286(6) Uani 1 1 d . . .
C58 C 0.10789(16) 0.98722(14) 0.30367(19) 0.0298(6) Uani 1 1 d . . .
C59 C 0.03971(15) 0.95192(16) 0.26104(17) 0.0279(5) Uani 1 1 d . . .
C60 C 0.02121(14) 0.90840(15) 0.31344(15) 0.0232(5) Uani 1 1 d . . .
C61 C 0.36304(13) 0.66468(15) 0.17722(13) 0.0207(4) Uani 1 1 d . . .
H61 H 0.3282 0.7051 0.1524 0.025 Uiso 1 1 calc R . .
C62 C 0.43423(15) 0.6801(2) 0.22657(16) 0.0322(6) Uani 1 1 d . . .
H62 H 0.4561 0.7321 0.2411 0.039 Uiso 1 1 calc R . .
C63 C 0.46693(16) 0.6019(3) 0.25040(18) 0.0458(9) Uani 1 1 d . . .
H63 H 0.5151 0.5927 0.2837 0.055 Uiso 1 1 calc R . .
C64 C 0.4162(2) 0.5412(2) 0.21656(19) 0.0418(8) Uani 1 1 d . . .
H64 H 0.4239 0.4839 0.2235 0.050 Uiso 1 1 calc R . .
C65 C 0.35222(17) 0.57911(17) 0.17081(16) 0.0297(6) Uani 1 1 d . . .
H65 H 0.3091 0.5521 0.1407 0.036 Uiso 1 1 calc R . .
C66 C 0.45290(13) 0.64216(15) 0.40341(14) 0.0222(4) Uani 1 1 d . . .
C67 C 0.38478(14) 0.51828(15) 0.35314(15) 0.0239(5) Uani 1 1 d . . .
C68 C 0.64550(11) 0.53513(13) 0.37832(12) 0.0145(4) Uani 1 1 d . . .
C69 C 0.65382(15) 0.46324(15) 0.34586(18) 0.0292(6) Uani 1 1 d . . .
H69 H 0.6803 0.4635 0.3184 0.035 Uiso 1 1 calc R . .
C70 C 0.62354(17) 0.39110(16) 0.3536(2) 0.0375(7) Uani 1 1 d . . .
H70 H 0.6288 0.3423 0.3307 0.045 Uiso 1 1 calc R . .
C71 C 0.58582(14) 0.38994(16) 0.39424(18) 0.0319(6) Uani 1 1 d . . .
H71 H 0.5651 0.3404 0.3992 0.038 Uiso 1 1 calc R . .
C72 C 0.57802(14) 0.46066(17) 0.42777(15) 0.0276(5) Uani 1 1 d . . .
H72 H 0.5524 0.4595 0.4562 0.033 Uiso 1 1 calc R . .
C73 C 0.60767(13) 0.53365(15) 0.41996(13) 0.0205(4) Uani 1 1 d . . .
H73 H 0.6022 0.5823 0.4429 0.025 Uiso 1 1 calc R . .
C74 C 0.64562(11) 0.65815(13) 0.26869(12) 0.0150(4) Uani 1 1 d . . .
C75 C 0.65443(15) 0.60915(18) 0.21590(14) 0.0275(5) Uani 1 1 d . . .
H75 H 0.6794 0.5590 0.2315 0.033 Uiso 1 1 calc R . .
C76 C 0.62659(16) 0.6338(2) 0.14026(15) 0.0355(7) Uani 1 1 d . . .
H76 H 0.6317 0.5998 0.1043 0.043 Uiso 1 1 calc R . .
C77 C 0.59176(15) 0.7072(2) 0.11777(15) 0.0360(7) Uani 1 1 d . . .
H77 H 0.5732 0.7239 0.0663 0.043 Uiso 1 1 calc R . .
C78 C 0.58358(15) 0.75701(19) 0.16971(16) 0.0326(6) Uani 1 1 d . . .
H78 H 0.5603 0.8082 0.1541 0.039 Uiso 1 1 calc R . .
C79 C 0.60960(13) 0.73188(15) 0.24528(14) 0.0218(4) Uani 1 1 d . . .
H79 H 0.6026 0.7652 0.2805 0.026 Uiso 1 1 calc R . .
C80 C 0.77455(11) 0.61129(12) 0.39762(12) 0.0129(4) Uani 1 1 d . . .
C81 C 0.81194(12) 0.55531(15) 0.45484(14) 0.0222(5) Uani 1 1 d . . .
H81 H 0.7884 0.5231 0.4761 0.027 Uiso 1 1 calc R . .
C82 C 0.88376(13) 0.54655(17) 0.48090(15) 0.0260(5) Uani 1 1 d . . .
H82 H 0.9090 0.5078 0.5195 0.031 Uiso 1 1 calc R . .
C83 C 0.91865(12) 0.59394(15) 0.45104(13) 0.0189(4) Uani 1 1 d . . .
H83 H 0.9677 0.5875 0.4688 0.023 Uiso 1 1 calc R . .
C84 C 0.88173(13) 0.65081(17) 0.39502(14) 0.0232(5) Uani 1 1 d . . .
H84 H 0.9057 0.6837 0.3748 0.028 Uiso 1 1 calc R . .
C85 C 0.81010(12) 0.65990(15) 0.36835(14) 0.0204(4) Uani 1 1 d . . .
H85 H 0.7852 0.6992 0.3302 0.024 Uiso 1 1 calc R . .
C86 C 0.62301(11) 0.84474(13) 0.43897(12) 0.0145(4) Uani 1 1 d . . .
C87 C 0.55614(13) 0.81084(16) 0.40519(17) 0.0261(5) Uani 1 1 d . . .
H87 H 0.5501 0.7544 0.3924 0.031 Uiso 1 1 calc R . .
C88 C 0.49822(14) 0.85967(19) 0.3902(2) 0.0349(6) Uani 1 1 d . . .
H88 H 0.4526 0.8365 0.3673 0.042 Uiso 1 1 calc R . .
C89 C 0.50706(14) 0.94247(18) 0.40879(17) 0.0302(6) Uani 1 1 d . . .
H89 H 0.4675 0.9757 0.3988 0.036 Uiso 1 1 calc R . .
C90 C 0.57349(14) 0.97637(15) 0.44186(14) 0.0235(5) Uani 1 1 d . . .
H90 H 0.5793 1.0330 0.4542 0.028 Uiso 1 1 calc R . .
C91 C 0.63174(12) 0.92802(14) 0.45714(13) 0.0182(4) Uani 1 1 d . . .
H91 H 0.6773 0.9515 0.4798 0.022 Uiso 1 1 calc R . .
C92 C 0.73920(11) 0.75549(13) 0.55985(12) 0.0140(4) Uani 1 1 d . . .
C93 C 0.77373(12) 0.81631(13) 0.61332(13) 0.0177(4) Uani 1 1 d . . .
H93 H 0.7761 0.8705 0.5973 0.021 Uiso 1 1 calc R . .
C94 C 0.80479(12) 0.79736(14) 0.69020(13) 0.0183(4) Uani 1 1 d . . .
H94 H 0.8283 0.8387 0.7267 0.022 Uiso 1 1 calc R . .
C95 C 0.80148(12) 0.71815(14) 0.71362(13) 0.0185(4) Uani 1 1 d . . .
H95 H 0.8231 0.7054 0.7661 0.022 Uiso 1 1 calc R . .
C96 C 0.76688(16) 0.65775(15) 0.66082(14) 0.0263(5) Uani 1 1 d . . .
H96 H 0.7646 0.6037 0.6771 0.032 Uiso 1 1 calc R . .
C97 C 0.73525(15) 0.67615(14) 0.58348(14) 0.0241(5) Uani 1 1 d . . .
H97 H 0.7112 0.6348 0.5472 0.029 Uiso 1 1 calc R . .
C98 C 0.75837(11) 0.83380(13) 0.43884(12) 0.0149(4) Uani 1 1 d . . .
C99 C 0.73256(13) 0.88129(14) 0.37258(13) 0.0196(4) Uani 1 1 d . . .
H99 H 0.6835 0.8864 0.3418 0.024 Uiso 1 1 calc R . .
C100 C 0.77864(14) 0.92085(15) 0.35182(15) 0.0238(5) Uani 1 1 d . . .
H100 H 0.7610 0.9528 0.3069 0.029 Uiso 1 1 calc R . .
C101 C 0.84996(14) 0.91362(18) 0.39652(16) 0.0288(5) Uani 1 1 d . . .
H101 H 0.8814 0.9414 0.3828 0.035 Uiso 1 1 calc R . .
C102 C 0.87579(14) 0.8659(2) 0.46140(17) 0.0341(6) Uani 1 1 d . . .
H102 H 0.9250 0.8603 0.4914 0.041 Uiso 1 1 calc R . .
C103 C 0.83028(13) 0.82591(17) 0.48299(15) 0.0257(5) Uani 1 1 d . . .
H103 H 0.8483 0.7935 0.5277 0.031 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 C66 1.943(3) . ?
Mo1 C67 1.947(3) . ?
Mo1 C1 2.241(2) . ?
Mo1 C9 2.252(2) . ?
Mo1 C63 2.350(3) . ?
Mo1 C62 2.354(3) . ?
Mo1 C61 2.368(2) . ?
Mo1 C64 2.368(3) . ?
Mo1 C65 2.391(3) . ?
P1 N1 1.5750(19) . ?
P1 C80 1.797(2) . ?
P1 C68 1.798(2) . ?
P1 C74 1.805(2) . ?
P2 N1 1.5785(19) . ?
P2 C92 1.799(2) . ?
P2 C98 1.806(2) . ?
P2 C86 1.806(2) . ?
O1 C66 1.157(3) . ?
O2 C67 1.164(3) . ?
C1 C2 1.475(3) . ?
C1 C5 1.483(3) . ?
C1 C9 1.497(3) . ?
C2 C12 1.376(4) . ?
C2 C3 1.451(3) . ?
C3 C15 1.399(4) . ?
C3 C4 1.437(4) . ?
C4 C18 1.412(4) . ?
C4 C5 1.433(4) . ?
C5 C6 1.378(4) . ?
C6 C20 1.447(4) . ?
C6 C7 1.473(4) . ?
C7 C8 1.386(4) . ?
C7 C22 1.448(4) . ?
C8 C25 1.434(4) . ?
C8 C9 1.480(3) . ?
C9 C10 1.478(3) . ?
C10 C11 1.388(3) . ?
C10 C26 1.445(3) . ?
C11 C29 1.442(3) . ?
C11 C12 1.471(4) . ?
C12 C13 1.451(3) . ?
C13 C14 1.391(4) . ?
C13 C30 1.449(5) . ?
C14 C15 1.431(5) . ?
C14 C33 1.460(4) . ?
C15 C16 1.460(4) . ?
C16 C17 1.362(6) . ?
C16 C34 1.464(5) . ?
C17 C18 1.440(5) . ?
C17 C37 1.464(4) . ?
C18 C19 1.428(5) . ?
C19 C20 1.401(5) . ?
C19 C38 1.458(4) . ?
C20 C21 1.450(5) . ?
C21 C40 1.395(4) . ?
C21 C22 1.446(5) . ?
C22 C23 1.406(5) . ?
C23 C24 1.429(5) . ?
C23 C42 1.451(4) . ?
C24 C25 1.404(4) . ?
C24 C44 1.461(4) . ?
C25 C26 1.446(4) . ?
C26 C27 1.390(4) . ?
C27 C28 1.425(5) . ?
C27 C45 1.467(4) . ?
C28 C29 1.393(4) . ?
C28 C47 1.456(4) . ?
C29 C30 1.453(4) . ?
C30 C31 1.398(4) . ?
C31 C48 1.441(5) . ?
C31 C32 1.449(5) . ?
C32 C33 1.387(5) . ?
C32 C50 1.454(4) . ?
C33 C34 1.450(5) . ?
C34 C35 1.387(4) . ?
C35 C51 1.436(5) . ?
C35 C36 1.457(5) . ?
C36 C37 1.374(5) . ?
C36 C53 1.455(4) . ?
C37 C38 1.438(5) . ?
C38 C39 1.393(5) . ?
C39 C54 1.449(4) . ?
C39 C40 1.463(5) . ?
C40 C41 1.452(5) . ?
C41 C42 1.391(5) . ?
C41 C55 1.457(4) . ?
C42 C43 1.450(5) . ?
C43 C57 1.392(4) . ?
C43 C44 1.459(4) . ?
C44 C45 1.365(5) . ?
C45 C46 1.443(4) . ?
C46 C58 1.403(4) . ?
C46 C47 1.442(5) . ?
C47 C48 1.389(5) . ?
C48 C49 1.459(4) . ?
C49 C59 1.379(4) . ?
C49 C50 1.449(5) . ?
C50 C51 1.385(4) . ?
C51 C52 1.461(4) . ?
C52 C60 1.380(4) . ?
C52 C53 1.448(4) . ?
C53 C54 1.388(4) . ?
C54 C55 1.456(4) . ?
C55 C56 1.385(4) . ?
C56 C60 1.449(4) . ?
C56 C57 1.450(4) . ?
C57 C58 1.455(4) . ?
C58 C59 1.435(4) . ?
C59 C60 1.456(4) . ?
C61 C62 1.411(4) . ?
C61 C65 1.413(4) . ?
C62 C63 1.431(5) . ?
C63 C64 1.396(6) . ?
C64 C65 1.398(5) . ?
C68 C69 1.390(3) . ?
C68 C73 1.398(3) . ?
C69 C70 1.388(4) . ?
C70 C71 1.379(5) . ?
C71 C72 1.381(4) . ?
C72 C73 1.393(3) . ?
C74 C79 1.392(3) . ?
C74 C75 1.398(3) . ?
C75 C76 1.397(4) . ?
C76 C77 1.376(5) . ?
C77 C78 1.385(5) . ?
C78 C79 1.401(4) . ?
C80 C81 1.392(3) . ?
C80 C85 1.398(3) . ?
C81 C82 1.391(3) . ?
C82 C83 1.384(3) . ?
C83 C84 1.386(3) . ?
C84 C85 1.386(3) . ?
C86 C87 1.392(3) . ?
C86 C91 1.398(3) . ?
C87 C88 1.390(4) . ?
C88 C89 1.392(4) . ?
C89 C90 1.384(4) . ?
C90 C91 1.390(3) . ?
C92 C97 1.394(3) . ?
C92 C93 1.394(3) . ?
C93 C94 1.392(3) . ?
C94 C95 1.388(3) . ?
C95 C96 1.383(3) . ?
C96 C97 1.398(3) . ?
C98 C103 1.389(3) . ?
C98 C99 1.404(3) . ?
C99 C100 1.391(3) . ?
C100 C101 1.379(4) . ?
C101 C102 1.386(4) . ?
C102 C103 1.394(3) . ?

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
C66 Mo1 C67 77.25(11) . . ?
C66 Mo1 C1 106.42(9) . . ?
C67 Mo1 C1 83.77(9) . . ?
C66 Mo1 C9 84.90(9) . . ?
C67 Mo1 C9 110.41(9) . . ?
C1 Mo1 C9 38.93(8) . . ?
C66 Mo1 C63 97.99(11) . . ?
C67 Mo1 C63 109.71(12) . . ?
C1 Mo1 C63 154.34(10) . . ?
C9 Mo1 C63 139.39(12) . . ?
C66 Mo1 C62 104.22(10) . . ?
C67 Mo1 C62 145.07(11) . . ?
C1 Mo1 C62 127.19(9) . . ?
C9 Mo1 C62 104.45(10) . . ?
C63 Mo1 C62 35.41(12) . . ?
C66 Mo1 C61 136.73(10) . . ?
C67 Mo1 C61 141.62(10) . . ?
C1 Mo1 C61 98.05(8) . . ?
C9 Mo1 C61 92.98(8) . . ?
C63 Mo1 C61 57.65(9) . . ?
C62 Mo1 C61 34.76(9) . . ?
C66 Mo1 C64 123.11(12) . . ?
C67 Mo1 C64 91.26(11) . . ?
C1 Mo1 C64 127.73(12) . . ?
C9 Mo1 C64 148.55(10) . . ?
C63 Mo1 C64 34.41(14) . . ?
C62 Mo1 C64 58.15(12) . . ?
C61 Mo1 C64 57.36(9) . . ?
C66 Mo1 C65 155.00(11) . . ?
C67 Mo1 C65 107.11(10) . . ?
C1 Mo1 C65 98.55(10) . . ?
C9 Mo1 C65 115.05(9) . . ?
C63 Mo1 C65 57.13(11) . . ?
C62 Mo1 C65 57.83(10) . . ?
C61 Mo1 C65 34.55(9) . . ?
C64 Mo1 C65 34.16(11) . . ?
N1 P1 C80 115.31(10) . . ?
N1 P1 C68 107.26(10) . . ?
C80 P1 C68 107.37(10) . . ?
N1 P1 C74 109.86(10) . . ?
C80 P1 C74 106.43(10) . . ?
C68 P1 C74 110.59(10) . . ?
N1 P2 C92 109.93(10) . . ?
N1 P2 C98 116.02(10) . . ?
C92 P2 C98 107.67(10) . . ?
N1 P2 C86 106.47(10) . . ?
C92 P2 C86 109.19(10) . . ?
C98 P2 C86 107.39(10) . . ?
P1 N1 P2 141.61(13) . . ?
C2 C1 C5 104.1(2) . . ?
C2 C1 C9 116.89(19) . . ?
C5 C1 C9 116.9(2) . . ?
C2 C1 Mo1 121.56(15) . . ?
C5 C1 Mo1 124.07(16) . . ?
C9 C1 Mo1 70.94(12) . . ?
C12 C2 C3 119.2(2) . . ?
C12 C2 C1 123.7(2) . . ?
C3 C2 C1 109.0(2) . . ?
C15 C3 C4 120.5(3) . . ?
C15 C3 C2 120.6(3) . . ?
C4 C3 C2 108.0(2) . . ?
C18 C4 C5 121.2(3) . . ?
C18 C4 C3 119.8(3) . . ?
C5 C4 C3 108.2(2) . . ?
C6 C5 C4 119.5(2) . . ?
C6 C5 C1 122.9(2) . . ?
C4 C5 C1 109.5(2) . . ?
C5 C6 C20 120.0(3) . . ?
C5 C6 C7 119.9(2) . . ?
C20 C6 C7 107.6(3) . . ?
C8 C7 C22 120.4(3) . . ?
C8 C7 C6 119.4(2) . . ?
C22 C7 C6 107.6(3) . . ?
C7 C8 C25 118.8(2) . . ?
C7 C8 C9 122.9(2) . . ?
C25 C8 C9 110.2(2) . . ?
C10 C9 C8 103.20(19) . . ?
C10 C9 C1 116.57(19) . . ?
C8 C9 C1 117.1(2) . . ?
C10 C9 Mo1 122.42(15) . . ?
C8 C9 Mo1 124.98(15) . . ?
C1 C9 Mo1 70.13(12) . . ?
C11 C10 C26 118.1(2) . . ?
C11 C10 C9 123.4(2) . . ?
C26 C10 C9 110.3(2) . . ?
C10 C11 C29 120.6(2) . . ?
C10 C11 C12 119.2(2) . . ?
C29 C11 C12 108.1(2) . . ?
C2 C12 C13 120.3(2) . . ?
C2 C12 C11 119.4(2) . . ?
C13 C12 C11 107.6(2) . . ?
C14 C13 C30 120.5(3) . . ?
C14 C13 C12 120.4(3) . . ?
C30 C13 C12 107.9(2) . . ?
C13 C14 C15 119.7(3) . . ?
C13 C14 C33 119.2(3) . . ?
C15 C14 C33 108.1(3) . . ?
C3 C15 C14 119.8(3) . . ?
C3 C15 C16 118.8(3) . . ?
C14 C15 C16 108.8(3) . . ?
C17 C16 C15 120.6(3) . . ?
C17 C16 C34 120.4(3) . . ?
C15 C16 C34 107.2(3) . . ?
C16 C17 C18 121.1(3) . . ?
C16 C17 C37 120.0(3) . . ?
C18 C17 C37 107.4(3) . . ?
C4 C18 C19 119.0(3) . . ?
C4 C18 C17 119.2(3) . . ?
C19 C18 C17 109.2(3) . . ?
C20 C19 C18 119.7(3) . . ?
C20 C19 C38 119.9(3) . . ?
C18 C19 C38 107.5(3) . . ?
C19 C20 C6 120.5(3) . . ?
C19 C20 C21 119.9(3) . . ?
C6 C20 C21 108.1(3) . . ?
C40 C21 C22 119.9(3) . . ?
C40 C21 C20 120.5(3) . . ?
C22 C21 C20 108.4(2) . . ?
C23 C22 C21 120.0(3) . . ?
C23 C22 C7 120.4(3) . . ?
C21 C22 C7 108.2(3) . . ?
C22 C23 C24 119.2(2) . . ?
C22 C23 C42 119.8(3) . . ?
C24 C23 C42 108.2(3) . . ?
C25 C24 C23 119.6(3) . . ?
C25 C24 C44 119.3(3) . . ?
C23 C24 C44 108.7(3) . . ?
C24 C25 C8 121.6(3) . . ?
C24 C25 C26 119.5(3) . . ?
C8 C25 C26 108.1(2) . . ?
C27 C26 C10 121.2(3) . . ?
C27 C26 C25 120.9(2) . . ?
C10 C26 C25 107.2(2) . . ?
C26 C27 C28 120.4(2) . . ?
C26 C27 C45 119.3(3) . . ?
C28 C27 C45 108.4(3) . . ?
C29 C28 C27 118.9(2) . . ?
C29 C28 C47 119.8(3) . . ?
C27 C28 C47 108.1(3) . . ?
C28 C29 C11 120.8(3) . . ?
C28 C29 C30 120.0(2) . . ?
C11 C29 C30 107.9(2) . . ?
C31 C30 C13 120.1(3) . . ?
C31 C30 C29 119.8(3) . . ?
C13 C30 C29 108.5(2) . . ?
C30 C31 C48 120.0(3) . . ?
C30 C31 C32 119.5(3) . . ?
C48 C31 C32 108.8(2) . . ?
C33 C32 C31 120.3(3) . . ?
C33 C32 C50 119.7(3) . . ?
C31 C32 C50 107.6(3) . . ?
C32 C33 C34 119.9(3) . . ?
C32 C33 C14 120.3(3) . . ?
C34 C33 C14 108.0(3) . . ?
C35 C34 C33 119.8(3) . . ?
C35 C34 C16 120.0(3) . . ?
C33 C34 C16 107.9(3) . . ?
C34 C35 C51 120.4(3) . . ?
C34 C35 C36 119.2(3) . . ?
C51 C35 C36 108.4(3) . . ?
C37 C36 C53 119.9(3) . . ?
C37 C36 C35 120.6(3) . . ?
C53 C36 C35 107.5(3) . . ?
C36 C37 C38 120.8(3) . . ?
C36 C37 C17 119.9(3) . . ?
C38 C37 C17 107.6(3) . . ?
C39 C38 C37 119.8(3) . . ?
C39 C38 C19 120.0(3) . . ?
C37 C38 C19 108.3(3) . . ?
C38 C39 C54 119.8(3) . . ?
C38 C39 C40 120.0(3) . . ?
C54 C39 C40 107.7(3) . . ?
C21 C40 C41 120.2(3) . . ?
C21 C40 C39 119.7(3) . . ?
C41 C40 C39 108.3(3) . . ?
C42 C41 C40 120.0(3) . . ?
C42 C41 C55 120.2(3) . . ?
C40 C41 C55 107.6(3) . . ?
C41 C42 C43 119.8(3) . . ?
C41 C42 C23 120.1(3) . . ?
C43 C42 C23 108.2(3) . . ?
C57 C43 C42 120.0(3) . . ?
C57 C43 C44 120.0(3) . . ?
C42 C43 C44 107.8(3) . . ?
C45 C44 C43 120.1(3) . . ?
C45 C44 C24 121.0(3) . . ?
C43 C44 C24 107.1(3) . . ?
C44 C45 C46 120.8(3) . . ?
C44 C45 C27 120.0(3) . . ?
C46 C45 C27 107.2(3) . . ?
C58 C46 C47 119.6(3) . . ?
C58 C46 C45 120.0(3) . . ?
C47 C46 C45 108.4(2) . . ?
C48 C47 C46 120.1(2) . . ?
C48 C47 C28 120.0(3) . . ?
C46 C47 C28 108.0(3) . . ?
C47 C48 C31 120.4(2) . . ?
C47 C48 C49 119.9(3) . . ?
C31 C48 C49 107.6(3) . . ?
C59 C49 C50 120.3(3) . . ?
C59 C49 C48 119.8(3) . . ?
C50 C49 C48 108.0(3) . . ?
C51 C50 C49 120.0(3) . . ?
C51 C50 C32 120.0(3) . . ?
C49 C50 C32 108.0(3) . . ?
C50 C51 C35 120.1(3) . . ?
C50 C51 C52 119.6(3) . . ?
C35 C51 C52 108.3(3) . . ?
C60 C52 C53 120.0(2) . . ?
C60 C52 C51 120.3(2) . . ?
C53 C52 C51 107.6(2) . . ?
C54 C53 C52 120.0(2) . . ?
C54 C53 C36 119.8(3) . . ?
C52 C53 C36 108.3(3) . . ?
C53 C54 C39 119.9(3) . . ?
C53 C54 C55 119.9(2) . . ?
C39 C54 C55 108.1(3) . . ?
C56 C55 C54 119.8(2) . . ?
C56 C55 C41 119.8(3) . . ?
C54 C55 C41 108.2(2) . . ?
C55 C56 C60 119.9(2) . . ?
C55 C56 C57 120.1(3) . . ?
C60 C56 C57 107.9(2) . . ?
C43 C57 C56 120.2(3) . . ?
C43 C57 C58 119.8(3) . . ?
C56 C57 C58 107.9(2) . . ?
C46 C58 C59 120.2(3) . . ?
C46 C58 C57 119.4(3) . . ?
C59 C58 C57 108.2(2) . . ?
C49 C59 C58 120.4(3) . . ?
C49 C59 C60 120.1(3) . . ?
C58 C59 C60 108.2(3) . . ?
C52 C60 C56 120.4(2) . . ?
C52 C60 C59 119.7(2) . . ?
C56 C60 C59 107.9(2) . . ?
C62 C61 C65 108.7(2) . . ?
C62 C61 Mo1 72.07(15) . . ?
C65 C61 Mo1 73.62(14) . . ?
C61 C62 C63 106.4(3) . . ?
C61 C62 Mo1 73.17(14) . . ?
C63 C62 Mo1 72.15(16) . . ?
C64 C63 C62 108.5(3) . . ?
C64 C63 Mo1 73.51(17) . . ?
C62 C63 Mo1 72.44(16) . . ?
C63 C64 C65 108.5(3) . . ?
C63 C64 Mo1 72.08(18) . . ?
C65 C64 Mo1 73.82(16) . . ?
C64 C65 C61 107.9(3) . . ?
C64 C65 Mo1 72.02(17) . . ?
C61 C65 Mo1 71.83(14) . . ?
O1 C66 Mo1 177.4(2) . . ?
O2 C67 Mo1 177.9(2) . . ?
C69 C68 C73 119.4(2) . . ?
C69 C68 P1 120.63(17) . . ?
C73 C68 P1 119.95(17) . . ?
C70 C69 C68 120.1(2) . . ?
C71 C70 C69 120.3(3) . . ?
C70 C71 C72 120.2(2) . . ?
C71 C72 C73 120.1(2) . . ?
C72 C73 C68 119.9(2) . . ?
C79 C74 C75 119.4(2) . . ?
C79 C74 P1 119.37(17) . . ?
C75 C74 P1 121.22(18) . . ?
C76 C75 C74 120.1(3) . . ?
C77 C76 C75 120.2(3) . . ?
C76 C77 C78 120.3(2) . . ?
C77 C78 C79 120.0(3) . . ?
C74 C79 C78 120.0(2) . . ?
C81 C80 C85 119.4(2) . . ?
C81 C80 P1 121.13(17) . . ?
C85 C80 P1 119.15(16) . . ?
C82 C81 C80 120.0(2) . . ?
C83 C82 C81 120.5(2) . . ?
C82 C83 C84 119.7(2) . . ?
C85 C84 C83 120.4(2) . . ?
C84 C85 C80 120.0(2) . . ?
C87 C86 C91 119.9(2) . . ?
C87 C86 P2 118.26(17) . . ?
C91 C86 P2 121.80(17) . . ?
C88 C87 C86 119.9(2) . . ?
C87 C88 C89 120.0(3) . . ?
C90 C89 C88 120.1(2) . . ?
C89 C90 C91 120.3(2) . . ?
C90 C91 C86 119.7(2) . . ?
C97 C92 C93 120.0(2) . . ?
C97 C92 P2 118.87(17) . . ?
C93 C92 P2 121.12(16) . . ?
C94 C93 C92 119.8(2) . . ?
C95 C94 C93 120.1(2) . . ?
C96 C95 C94 120.3(2) . . ?
C95 C96 C97 120.1(2) . . ?
C92 C97 C96 119.7(2) . . ?
C103 C98 C99 119.4(2) . . ?
C103 C98 P2 121.76(17) . . ?
C99 C98 P2 118.63(17) . . ?
C100 C99 C98 120.2(2) . . ?
C101 C100 C99 120.0(2) . . ?
C100 C101 C102 120.1(2) . . ?
C101 C102 C103 120.6(2) . . ?
C98 C103 C102 119.6(2) . . ?

_diffrn_measured_fraction_theta_max 0.966
_diffrn_reflns_theta_full        28.90
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.063
_refine_diff_density_min         -1.514
_refine_diff_density_rms         0.095
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: o-dichlorobenzene/n-hexane'
_chemical_properties_physical    'Air-sensitive, Moisture-sensitive'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_c60cf3pn
_database_code_depnum_ccdc_archive 'CCDC 1051551'
_audit_update_record             
;
2015-02-27 deposited with the CCDC.
2015-04-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H41 Mo N O3 P2'
_chemical_formula_weight         789.66

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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   P2(1)/c

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'

_cell_length_a                   13.9270(10)
_cell_length_b                   18.9560(10)
_cell_length_c                   13.7160(10)
_cell_angle_alpha                90.00
_cell_angle_beta                 91.010(10)
_cell_angle_gamma                90.00
_cell_volume                     3620.5(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    14000
_cell_measurement_theta_min      5
_cell_measurement_theta_max      25

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1632
_exptl_absorpt_coefficient_mu    0.494
_exptl_absorpt_correction_type   none
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  IPDS(Stoe)
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            23396
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.33
_diffrn_reflns_theta_max         29.14
_reflns_number_total             9500
_reflns_number_gt                7752
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       X-area
_computing_cell_refinement       X-area
_computing_data_reduction        X-area
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0520P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         9500
_refine_ls_number_parameters     460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0420
_refine_ls_R_factor_gt           0.0313
_refine_ls_wR_factor_ref         0.0822
_refine_ls_wR_factor_gt          0.0793
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_restrained_S_all      1.008
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.283158(11) 0.630871(8) 0.468602(10) 0.01385(5) Uani 1 1 d . . .
P1 P 0.20258(3) 0.33158(2) 0.05652(3) 0.00923(8) Uani 1 1 d . . .
P2 P 0.20848(3) 0.44498(2) -0.09402(3) 0.01020(8) Uani 1 1 d . . .
O1 O 0.30172(12) 0.73806(9) 0.29868(10) 0.0314(3) Uani 1 1 d . . .
O2 O 0.20436(11) 0.53172(8) 0.30606(10) 0.0277(3) Uani 1 1 d . . .
O3 O 0.07472(10) 0.68070(8) 0.50521(9) 0.0214(3) Uani 1 1 d . . .
N1 N 0.16888(11) 0.38517(8) -0.02570(10) 0.0134(3) Uani 1 1 d . . .
C1 C 0.29403(14) 0.69804(11) 0.36372(13) 0.0210(4) Uani 1 1 d . . .
C2 C 0.23345(13) 0.56856(10) 0.36778(12) 0.0180(3) Uani 1 1 d . . .
C3 C 0.15278(13) 0.66248(10) 0.48862(11) 0.0155(3) Uani 1 1 d . . .
C4 C 0.32506(16) 0.63107(13) 0.63781(14) 0.0277(4) Uani 1 1 d . . .
H4 H 0.2821 0.6504 0.6838 0.033 Uiso 1 1 calc R . .
C5 C 0.39601(18) 0.66913(13) 0.59072(15) 0.0322(5) Uani 1 1 d . . .
H5 H 0.4104 0.7179 0.5980 0.039 Uiso 1 1 calc R . .
C6 C 0.44369(16) 0.61834(18) 0.52781(16) 0.0428(7) Uani 1 1 d . . .
H6 H 0.4956 0.6276 0.4856 0.051 Uiso 1 1 calc R . .
C7 C 0.39752(18) 0.55265(13) 0.54197(16) 0.0348(5) Uani 1 1 d . . .
H7 H 0.4135 0.5096 0.5107 0.042 Uiso 1 1 calc R . .
C8 C 0.32563(17) 0.56149(13) 0.60865(16) 0.0314(5) Uani 1 1 d . . .
H8 H 0.2836 0.5257 0.6308 0.038 Uiso 1 1 calc R . .
C9 C 0.23051(12) 0.24596(9) 0.00752(11) 0.0119(3) Uani 1 1 d . . .
H9 H 0.2132 0.2908 0.0329 0.014 Uiso 1 1 calc R . .
C10 C 0.30056(13) 0.24087(9) -0.06417(11) 0.0141(3) Uani 1 1 d . . .
H10 H 0.3300 0.2823 -0.0887 0.017 Uiso 1 1 calc R . .
C11 C 0.32697(13) 0.17512(10) -0.09938(11) 0.0167(3) Uani 1 1 d . . .
H11 H 0.3753 0.1717 -0.1472 0.020 Uiso 1 1 calc R . .
C12 C 0.28321(15) 0.11446(10) -0.06511(13) 0.0190(4) Uani 1 1 d . . .
H12 H 0.3018 0.0696 -0.0892 0.023 Uiso 1 1 calc R . .
C13 C 0.21202(15) 0.11926(10) 0.00465(13) 0.0206(4) Uani 1 1 d . . .
H13 H 0.1811 0.0778 0.0271 0.025 Uiso 1 1 calc R . .
C14 C 0.18628(13) 0.18501(10) 0.04150(12) 0.0164(3) Uani 1 1 d . . .
H14 H 0.1385 0.1883 0.0899 0.020 Uiso 1 1 calc R . .
C15 C 0.30799(12) 0.35967(9) 0.12488(10) 0.0111(3) Uani 1 1 d . . .
H15 H 0.2528 0.3416 0.0917 0.013 Uiso 1 1 calc R . .
C16 C 0.30395(12) 0.42530(9) 0.17161(11) 0.0133(3) Uani 1 1 d . . .
H16 H 0.2456 0.4512 0.1719 0.016 Uiso 1 1 calc R . .
C17 C 0.38575(13) 0.45237(10) 0.21748(11) 0.0151(3) Uani 1 1 d . . .
H17 H 0.3834 0.4971 0.2485 0.018 Uiso 1 1 calc R . .
C18 C 0.47094(13) 0.41427(11) 0.21817(11) 0.0175(3) Uani 1 1 d . . .
H18 H 0.5269 0.4333 0.2488 0.021 Uiso 1 1 calc R . .
C19 C 0.47432(13) 0.34810(11) 0.17393(12) 0.0177(3) Uani 1 1 d . . .
H19 H 0.5322 0.3216 0.1759 0.021 Uiso 1 1 calc R . .
C20 C 0.39321(12) 0.32078(10) 0.12700(11) 0.0146(3) Uani 1 1 d . . .
H20 H 0.3957 0.2758 0.0965 0.017 Uiso 1 1 calc R . .
C21 C 0.10452(12) 0.32021(9) 0.13836(11) 0.0107(3) Uani 1 1 d . . .
H21 H 0.1573 0.3288 0.0971 0.013 Uiso 1 1 calc R . .
C22 C 0.01156(13) 0.31934(10) 0.09938(11) 0.0149(3) Uani 1 1 d . . .
H22 H 0.0009 0.3283 0.0319 0.018 Uiso 1 1 calc R . .
C23 C -0.06564(13) 0.30526(10) 0.15939(12) 0.0175(3) Uani 1 1 d . . .
H23 H -0.1290 0.3034 0.1328 0.021 Uiso 1 1 calc R . .
C24 C -0.04942(13) 0.29388(10) 0.25856(12) 0.0171(3) Uani 1 1 d . . .
H24 H -0.1021 0.2847 0.2998 0.021 Uiso 1 1 calc R . .
C25 C 0.04263(14) 0.29590(10) 0.29749(11) 0.0176(3) Uani 1 1 d . . .
H25 H 0.0530 0.2886 0.3654 0.021 Uiso 1 1 calc R . .
C26 C 0.12035(13) 0.30859(10) 0.23742(11) 0.0150(3) Uani 1 1 d . . .
H26 H 0.1838 0.3093 0.2640 0.018 Uiso 1 1 calc R . .
C27 C 0.12613(12) 0.45373(9) -0.19553(11) 0.0128(3) Uani 1 1 d . . .
H27 H 0.1674 0.4508 -0.1398 0.015 Uiso 1 1 calc R . .
C28 C 0.07235(13) 0.39523(10) -0.22431(11) 0.0152(3) Uani 1 1 d . . .
H28 H 0.0762 0.3527 -0.1879 0.018 Uiso 1 1 calc R . .
C29 C 0.01306(13) 0.39938(10) -0.30655(12) 0.0177(3) Uani 1 1 d . . .
H29 H -0.0241 0.3597 -0.3264 0.021 Uiso 1 1 calc R . .
C30 C 0.00821(13) 0.46175(11) -0.35995(12) 0.0188(4) Uani 1 1 d . . .
H30 H -0.0315 0.4642 -0.4169 0.023 Uiso 1 1 calc R . .
C31 C 0.06068(15) 0.52028(11) -0.33083(12) 0.0209(4) Uani 1 1 d . . .
H31 H 0.0563 0.5628 -0.3673 0.025 Uiso 1 1 calc R . .
C32 C 0.11993(14) 0.51682(10) -0.24799(12) 0.0177(3) Uani 1 1 d . . .
H32 H 0.1557 0.5570 -0.2274 0.021 Uiso 1 1 calc R . .
C33 C 0.21789(12) 0.52917(9) -0.03352(11) 0.0123(3) Uani 1 1 d . . .
H33 H 0.2149 0.4849 -0.0659 0.015 Uiso 1 1 calc R . .
C34 C 0.15629(13) 0.54346(10) 0.04351(12) 0.0169(3) Uani 1 1 d . . .
H34 H 0.1103 0.5094 0.0626 0.020 Uiso 1 1 calc R . .
C35 C 0.16257(15) 0.60747(11) 0.09184(13) 0.0215(4) Uani 1 1 d . . .
H35 H 0.1215 0.6169 0.1448 0.026 Uiso 1 1 calc R . .
C36 C 0.22855(15) 0.65802(10) 0.06339(13) 0.0214(4) Uani 1 1 d . . .
H36 H 0.2327 0.7017 0.0971 0.026 Uiso 1 1 calc R . .
C37 C 0.28849(14) 0.64475(10) -0.01422(13) 0.0193(4) Uani 1 1 d . . .
H37 H 0.3328 0.6797 -0.0343 0.023 Uiso 1 1 calc R . .
C38 C 0.28371(13) 0.58017(10) -0.06273(12) 0.0149(3) Uani 1 1 d . . .
H38 H 0.3251 0.5709 -0.1155 0.018 Uiso 1 1 calc R . .
C39 C 0.32475(13) 0.42483(9) -0.14342(11) 0.0137(3) Uani 1 1 d . . .
H39 H 0.2647 0.4412 -0.1205 0.016 Uiso 1 1 calc R . .
C40 C 0.33109(15) 0.39611(11) -0.23675(13) 0.0207(4) Uani 1 1 d . . .
H40 H 0.2757 0.3932 -0.2779 0.025 Uiso 1 1 calc R . .
C41 C 0.41944(17) 0.37181(12) -0.26895(16) 0.0291(5) Uani 1 1 d . . .
H41 H 0.4240 0.3524 -0.3325 0.035 Uiso 1 1 calc R . .
C42 C 0.50042(17) 0.37555(12) -0.20981(18) 0.0308(5) Uani 1 1 d . . .
H42 H 0.5601 0.3582 -0.2322 0.037 Uiso 1 1 calc R . .
C44 C 0.40678(13) 0.42950(10) -0.08388(13) 0.0178(3) Uani 1 1 d . . .
H44 H 0.4029 0.4495 -0.0206 0.021 Uiso 1 1 calc R . .
C48 C 0.49417(14) 0.40486(11) -0.11730(16) 0.0251(4) Uani 1 1 d . . .
H48 H 0.5500 0.4081 -0.0767 0.030 Uiso 1 1 calc R . .


_geom_special_details            
; 
 All esds (except the esd in the dihedral angle between two l.s. planes) 
 are estimated using the full covariance matrix.  The cell esds are taken 
 into account individually in the estimation of esds in distances, angles 
 and torsion angles; correlations between esds in cell parameters are only 
 used when they are defined by crystal symmetry.  An approximate (isotropic) 
 treatment of cell esds is used for estimating esds involving l.s. planes. 
;

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 1.929(2) . ?
Mo1 C3 1.9362(18) . ?
Mo1 C2 1.9372(19) . ?
Mo1 C6 2.377(2) . ?
Mo1 C4 2.383(2) . ?
Mo1 C7 2.386(2) . ?
Mo1 C5 2.389(2) . ?
Mo1 C8 2.394(2) . ?
P1 N1 1.5829(15) . ?
P1 C21 1.7960(15) . ?
P1 C9 1.8017(17) . ?
P1 C15 1.8081(17) . ?
P2 N1 1.5767(14) . ?
P2 C27 1.7958(17) . ?
P2 C33 1.8024(17) . ?
P2 C39 1.8071(17) . ?
O1 C1 1.177(2) . ?
O2 C2 1.165(2) . ?
O3 C3 1.167(2) . ?
C4 C8 1.378(3) . ?
C4 C5 1.392(3) . ?
C5 C6 1.460(4) . ?
C6 C7 1.416(4) . ?
C7 C8 1.378(3) . ?
C9 C14 1.393(2) . ?
C9 C10 1.401(2) . ?
C10 C11 1.389(2) . ?
C11 C12 1.387(3) . ?
C12 C13 1.393(3) . ?
C13 C14 1.394(3) . ?
C15 C20 1.397(2) . ?
C15 C16 1.401(2) . ?
C16 C17 1.390(2) . ?
C17 C18 1.389(3) . ?
C18 C19 1.395(3) . ?
C19 C20 1.390(3) . ?
C21 C26 1.390(2) . ?
C21 C22 1.392(2) . ?
C22 C23 1.391(2) . ?
C23 C24 1.392(2) . ?
C24 C25 1.381(3) . ?
C25 C26 1.393(2) . ?
C27 C28 1.391(2) . ?
C27 C32 1.398(2) . ?
C28 C29 1.388(2) . ?
C29 C30 1.392(3) . ?
C30 C31 1.383(3) . ?
C31 C32 1.394(3) . ?
C33 C38 1.396(2) . ?
C33 C34 1.399(2) . ?
C34 C35 1.385(3) . ?
C35 C36 1.388(3) . ?
C36 C37 1.387(3) . ?
C37 C38 1.394(3) . ?
C39 C40 1.395(2) . ?
C39 C44 1.395(3) . ?
C40 C41 1.393(3) . ?
C41 C42 1.379(4) . ?
C42 C48 1.389(3) . ?
C44 C48 1.389(3) . ?

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 C3 89.29(8) . . ?
C1 Mo1 C2 84.37(8) . . ?
C3 Mo1 C2 88.03(7) . . ?
C1 Mo1 C6 103.59(9) . . ?
C3 Mo1 C6 149.45(8) . . ?
C2 Mo1 C6 120.33(9) . . ?
C1 Mo1 C4 134.76(8) . . ?
C3 Mo1 C4 94.33(7) . . ?
C2 Mo1 C4 140.75(8) . . ?
C6 Mo1 C4 56.96(8) . . ?
C1 Mo1 C7 131.62(9) . . ?
C3 Mo1 C7 138.88(8) . . ?
C2 Mo1 C7 98.61(8) . . ?
C6 Mo1 C7 34.60(10) . . ?
C4 Mo1 C7 55.94(8) . . ?
C1 Mo1 C5 105.25(8) . . ?
C3 Mo1 C5 114.43(8) . . ?
C2 Mo1 C5 155.21(8) . . ?
C6 Mo1 C5 35.69(9) . . ?
C4 Mo1 C5 33.91(8) . . ?
C7 Mo1 C5 57.79(8) . . ?
C1 Mo1 C8 159.98(8) . . ?
C3 Mo1 C8 105.98(8) . . ?
C2 Mo1 C8 108.54(8) . . ?
C6 Mo1 C8 56.86(8) . . ?
C4 Mo1 C8 33.54(8) . . ?
C7 Mo1 C8 33.52(8) . . ?
C5 Mo1 C8 56.91(8) . . ?
N1 P1 C21 107.64(8) . . ?
N1 P1 C9 112.06(8) . . ?
C21 P1 C9 107.25(8) . . ?
N1 P1 C15 114.10(8) . . ?
C21 P1 C15 109.31(7) . . ?
C9 P1 C15 106.26(8) . . ?
N1 P2 C27 107.57(8) . . ?
N1 P2 C33 112.73(7) . . ?
C27 P2 C33 108.39(8) . . ?
N1 P2 C39 113.33(8) . . ?
C27 P2 C39 107.04(7) . . ?
C33 P2 C39 107.54(8) . . ?
P2 N1 P1 141.49(11) . . ?
O1 C1 Mo1 178.65(17) . . ?
O2 C2 Mo1 178.90(18) . . ?
O3 C3 Mo1 176.84(14) . . ?
C8 C4 C5 110.7(2) . . ?
C8 C4 Mo1 73.65(12) . . ?
C5 C4 Mo1 73.29(12) . . ?
C4 C5 C6 105.4(2) . . ?
C4 C5 Mo1 72.80(12) . . ?
C6 C5 Mo1 71.70(12) . . ?
C7 C6 C5 106.64(19) . . ?
C7 C6 Mo1 73.03(13) . . ?
C5 C6 Mo1 72.61(13) . . ?
C8 C7 C6 108.7(2) . . ?
C8 C7 Mo1 73.56(13) . . ?
C6 C7 Mo1 72.37(13) . . ?
C4 C8 C7 108.5(2) . . ?
C4 C8 Mo1 72.81(12) . . ?
C7 C8 Mo1 72.93(13) . . ?
C14 C9 C10 119.69(16) . . ?
C14 C9 P1 121.50(12) . . ?
C10 C9 P1 118.78(13) . . ?
C11 C10 C9 119.86(16) . . ?
C12 C11 C10 120.36(15) . . ?
C11 C12 C13 120.06(17) . . ?
C12 C13 C14 119.87(17) . . ?
C9 C14 C13 120.13(16) . . ?
C20 C15 C16 120.00(16) . . ?
C20 C15 P1 122.49(13) . . ?
C16 C15 P1 117.38(13) . . ?
C17 C16 C15 119.72(16) . . ?
C18 C17 C16 120.29(17) . . ?
C17 C18 C19 120.01(17) . . ?
C20 C19 C18 120.20(17) . . ?
C19 C20 C15 119.74(17) . . ?
C26 C21 C22 120.25(14) . . ?
C26 C21 P1 121.38(13) . . ?
C22 C21 P1 118.28(11) . . ?
C23 C22 C21 119.88(15) . . ?
C22 C23 C24 119.61(17) . . ?
C25 C24 C23 120.48(15) . . ?
C24 C25 C26 120.13(15) . . ?
C21 C26 C25 119.61(16) . . ?
C28 C27 C32 120.52(16) . . ?
C28 C27 P2 118.66(13) . . ?
C32 C27 P2 120.72(14) . . ?
C29 C28 C27 119.66(17) . . ?
C28 C29 C30 119.89(18) . . ?
C31 C30 C29 120.58(17) . . ?
C30 C31 C32 119.98(17) . . ?
C31 C32 C27 119.35(17) . . ?
C38 C33 C34 119.81(16) . . ?
C38 C33 P2 121.60(12) . . ?
C34 C33 P2 118.59(13) . . ?
C35 C34 C33 119.79(17) . . ?
C34 C35 C36 120.44(16) . . ?
C37 C36 C35 120.05(18) . . ?
C36 C37 C38 120.08(18) . . ?
C37 C38 C33 119.81(15) . . ?
C40 C39 C44 119.83(16) . . ?
C40 C39 P2 119.87(14) . . ?
C44 C39 P2 119.80(12) . . ?
C41 C40 C39 119.4(2) . . ?
C42 C41 C40 120.94(19) . . ?
C41 C42 C48 119.60(19) . . ?
C48 C44 C39 119.91(17) . . ?
C44 C48 C42 120.3(2) . . ?

_diffrn_measured_fraction_theta_max 0.975
_diffrn_reflns_theta_full        29.14
_diffrn_measured_fraction_theta_full 0.975
_refine_diff_density_max         0.836
_refine_diff_density_min         -0.927
_refine_diff_density_rms         0.090
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: o-dichlorobenzene/n-hexane'
