# Electronic Supplementary Material (ESI) for Chemical Science.
# 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_1a
_database_code_depnum_ccdc_archive 'CCDC 1402049'
_audit_update_record             
;
2015-05-20 deposited with the CCDC.
2015-09-08 downloaded from the CCDC.
;
_audit_creation_date             2015-05-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;

#==============================================================================

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H80 Mo4 O8 P2 Sm2, C7 H8'
_chemical_formula_sum            'C75 H88 Mo4 O8 P2 Sm2'
_chemical_formula_weight         1863.85
_chemical_melting_point          ?
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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.5023(3)
_cell_length_b                   12.6103(4)
_cell_length_c                   15.1418(5)
_cell_angle_alpha                97.784(3)
_cell_angle_beta                 90.790(3)
_cell_angle_gamma                100.069(3)
_cell_volume                     1768.68(10)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    16204
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.77
_cell_measurement_theta_min      1.36
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.420
_exptl_absorpt_correction_T_max  0.6677
_exptl_absorpt_correction_T_min  0.1479
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED, X-SHAPE & LANA'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.750
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             924
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.123
_exptl_crystal_size_min          0.043
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0684
_diffrn_reflns_av_unetI/netI     0.0680
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            17149
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.100
_diffrn_reflns_theta_min         1.358
_diffrn_ambient_temperature      100
_diffrn_detector                 'CMOS pixel detector'
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'Dectris Pilatus 100k'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'single reflection optic'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo LFF Sealed Tube'
_diffrn_source_type              'Xenocs Genix3D microfocus'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5361
_reflns_number_total             6969
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2009)'
_computing_data_reduction        'STOE X-RED & LANA, PLATON (A.L.Spek, 2009)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond 2/3, Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'MS Word, Olex2 (Dolomanov et al., 2009)'
_refine_diff_density_max         3.111
_refine_diff_density_min         -2.070
_refine_diff_density_rms         0.241
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.997
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         6969
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.0715
_refine_ls_R_factor_gt           0.0516
_refine_ls_restrained_S_all      0.995
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0912P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1266
_refine_ls_wR_factor_ref         0.1389
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C35 \\sim C36 \\sim C41 \\sim C40 \\sim C39 \\sim C38 \\sim C37: within 1.7A
with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Fixed Sof: C35(0.5) H35A(0.5) H35B(0.5) H35C(0.5) C36(0.5) C37(0.5) H37(0.5)
 C38(0.5) H38(0.5) C39(0.5) H39(0.5) C40(0.5) H40(0.5) C41(0.5) H41(0.5)
4.a Free rotating group:
 C35(C36,C37,C38,C39,C40,C41)
4.b Aromatic/amide H refined with riding coordinates:
 C34(H34), C30(H30), C31(H31), C32(H32), C33(H33), C28(H28), C27(H27),
 C26(H26), C25(H25), C29(H29), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41)
4.c Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C9(H9A,H9B,H9C),
 C10(H10A,H10B,H10C), C6(H6A,H6B,H6C), C35(H35A,H35B,H35C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Sm1 Sm 0.57507(3) 0.29356(3) 0.28330(2) 0.01621(12) Uani 1 1 d . . . . .
Mo1 Mo 0.67044(6) 0.73914(5) 0.04648(4) 0.01493(15) Uani 1 1 d . . . . .
Mo2 Mo 0.43606(6) 0.64192(5) 0.17710(4) 0.01509(15) Uani 1 1 d . . . . .
P1 P 0.53861(18) 0.56206(15) 0.04883(12) 0.0166(4) Uani 1 1 d . . . . .
O2 O 0.4921(6) 0.2725(5) 0.1333(4) 0.0275(12) Uani 1 1 d . . . . .
O4 O 0.5374(6) 0.4761(4) 0.2839(4) 0.0241(11) Uani 1 1 d . . . . .
O1 O 0.4868(7) 0.9204(5) 0.0900(5) 0.0347(14) Uani 1 1 d . . . . .
O3 O 0.6704(6) 0.8066(5) 0.2961(4) 0.0298(13) Uani 1 1 d . . . . .
C11 C 0.2988(7) 0.2488(7) 0.3224(6) 0.0252(16) Uani 1 1 d . . . . .
C12 C 0.3748(9) 0.2827(8) 0.4073(6) 0.0324(19) Uani 1 1 d . . . . .
C13 C 0.4565(9) 0.2021(8) 0.4210(6) 0.0326(19) Uani 1 1 d . . . . .
C14 C 0.4300(8) 0.1175(7) 0.3448(5) 0.0249(16) Uani 1 1 d . . . . .
C15 C 0.3324(8) 0.1501(6) 0.2873(5) 0.0209(15) Uani 1 1 d . . . . .
C16 C 0.1980(9) 0.3109(8) 0.2827(7) 0.035(2) Uani 1 1 d . . . . .
H16A H 0.2083 0.3841 0.3164 0.053 Uiso 1 1 calc GR . . . .
H16B H 0.0994 0.2728 0.2854 0.053 Uiso 1 1 calc GR . . . .
H16C H 0.2209 0.3164 0.2203 0.053 Uiso 1 1 calc GR . . . .
C17 C 0.3594(12) 0.3769(9) 0.4723(8) 0.051(3) Uani 1 1 d . . . . .
H17A H 0.4450 0.3976 0.5119 0.077 Uiso 1 1 calc GR . . . .
H17B H 0.2753 0.3581 0.5075 0.077 Uiso 1 1 calc GR . . . .
H17C H 0.3476 0.4379 0.4408 0.077 Uiso 1 1 calc GR . . . .
C18 C 0.5363(11) 0.1951(10) 0.5052(6) 0.045(3) Uani 1 1 d . . . . .
H18A H 0.6059 0.1467 0.4922 0.068 Uiso 1 1 calc GR . . . .
H18B H 0.4688 0.1662 0.5481 0.068 Uiso 1 1 calc GR . . . .
H18C H 0.5865 0.2677 0.5305 0.068 Uiso 1 1 calc GR . . . .
C19 C 0.4793(10) 0.0101(8) 0.3350(8) 0.039(2) Uani 1 1 d . . . . .
H19A H 0.5047 -0.0092 0.2731 0.059 Uiso 1 1 calc GR . . . .
H19B H 0.4022 -0.0460 0.3506 0.059 Uiso 1 1 calc GR . . . .
H19C H 0.5631 0.0151 0.3748 0.059 Uiso 1 1 calc GR . . . .
C20 C 0.2639(9) 0.0808(7) 0.2017(6) 0.0295(18) Uani 1 1 d . . . . .
H20A H 0.2233 0.1269 0.1647 0.044 Uiso 1 1 calc GR . . . .
H20B H 0.1879 0.0236 0.2168 0.044 Uiso 1 1 calc GR . . . .
H20C H 0.3367 0.0474 0.1686 0.044 Uiso 1 1 calc GR . . . .
C2 C 0.8274(7) 0.3516(6) 0.2113(5) 0.0170(14) Uani 1 1 d . . . . .
C3 C 0.8107(7) 0.2373(6) 0.2107(5) 0.0191(14) Uani 1 1 d . . . . .
C4 C 0.8229(8) 0.2180(7) 0.3014(6) 0.0262(17) Uani 1 1 d . . . . .
C5 C 0.8447(7) 0.3199(7) 0.3561(5) 0.0251(17) Uani 1 1 d . . . . .
C1 C 0.8469(7) 0.4023(6) 0.2999(5) 0.0203(15) Uani 1 1 d . . . . .
C7 C 0.8251(8) 0.4085(6) 0.1295(5) 0.0211(15) Uani 1 1 d . . . . .
H7A H 0.7608 0.3620 0.0831 0.032 Uiso 1 1 calc GR . . . .
H7B H 0.9218 0.4229 0.1071 0.032 Uiso 1 1 calc GR . . . .
H7C H 0.7911 0.4774 0.1453 0.032 Uiso 1 1 calc GR . . . .
C8 C 0.7903(9) 0.1489(7) 0.1311(6) 0.0285(17) Uani 1 1 d . . . . .
H8A H 0.7120 0.0908 0.1415 0.043 Uiso 1 1 calc GR . . . .
H8B H 0.8787 0.1193 0.1225 0.043 Uiso 1 1 calc GR . . . .
H8C H 0.7671 0.1795 0.0776 0.043 Uiso 1 1 calc GR . . . .
C9 C 0.8389(10) 0.1112(8) 0.3296(7) 0.036(2) Uani 1 1 d . . . . .
H9A H 0.8134 0.1107 0.3920 0.054 Uiso 1 1 calc GR . . . .
H9B H 0.9383 0.1008 0.3232 0.054 Uiso 1 1 calc GR . . . .
H9C H 0.7755 0.0521 0.2919 0.054 Uiso 1 1 calc GR . . . .
C10 C 0.8802(10) 0.3424(9) 0.4540(6) 0.038(2) Uani 1 1 d . . . . .
H10A H 0.8111 0.3829 0.4839 0.057 Uiso 1 1 calc GR . . . .
H10B H 0.9767 0.3856 0.4646 0.057 Uiso 1 1 calc GR . . . .
H10C H 0.8762 0.2735 0.4779 0.057 Uiso 1 1 calc GR . . . .
C6 C 0.8754(8) 0.5243(7) 0.3296(6) 0.0268(17) Uani 1 1 d . . . . .
H6A H 0.8278 0.5601 0.2873 0.040 Uiso 1 1 calc GR . . . .
H6B H 0.9786 0.5517 0.3315 0.040 Uiso 1 1 calc GR . . . .
H6C H 0.8381 0.5399 0.3890 0.040 Uiso 1 1 calc GR . . . .
C24 C 0.5027(7) 0.5392(6) 0.2407(5) 0.0210(15) Uani 1 1 d . . . . .
C22 C 0.4287(7) 0.2698(7) 0.0634(5) 0.0232(16) Uani 1 1 d . . . . .
C23 C 0.5885(8) 0.7477(6) 0.2487(5) 0.0225(15) Uani 1 1 d . . . . .
C21 C 0.5487(8) 0.8497(6) 0.0774(6) 0.0240(16) Uani 1 1 d . . . . .
C34 C 0.1956(8) 0.5719(7) 0.1955(6) 0.0270(17) Uani 1 1 d . . . . .
H34 H 0.1686 0.5014 0.2121 0.032 Uiso 1 1 calc R . . . .
C30 C 0.2057(7) 0.5981(7) 0.1082(6) 0.0238(16) Uani 1 1 d . . . . .
H30 H 0.1889 0.5473 0.0551 0.029 Uiso 1 1 calc R . . . .
C31 C 0.2454(8) 0.7135(7) 0.1122(6) 0.0280(18) Uani 1 1 d . . . . .
H31 H 0.2570 0.7532 0.0630 0.034 Uiso 1 1 calc R . . . .
C32 C 0.2637(8) 0.7565(7) 0.2022(7) 0.0307(19) Uani 1 1 d . . . . .
H32 H 0.2920 0.8314 0.2247 0.037 Uiso 1 1 calc R . . . .
C33 C 0.2337(8) 0.6718(8) 0.2543(7) 0.034(2) Uani 1 1 d . . . . .
H33 H 0.2380 0.6796 0.3176 0.041 Uiso 1 1 calc R . . . .
C28 C 0.8810(7) 0.7402(7) 0.1377(5) 0.0247(16) Uani 1 1 d . . . . .
H28 H 0.8770 0.7124 0.1931 0.030 Uiso 1 1 calc R . . . .
C27 C 0.8724(8) 0.8488(7) 0.1241(6) 0.0262(17) Uani 1 1 d . . . . .
H27 H 0.8607 0.9064 0.1692 0.031 Uiso 1 1 calc R . . . .
C26 C 0.8844(8) 0.8560(7) 0.0319(6) 0.0272(17) Uani 1 1 d . . . . .
H26 H 0.8833 0.9192 0.0043 0.033 Uiso 1 1 calc R . . . .
C25 C 0.8984(8) 0.7517(8) -0.0115(6) 0.0281(17) Uani 1 1 d . . . . .
H25 H 0.9075 0.7325 -0.0738 0.034 Uiso 1 1 calc R . . . .
C29 C 0.8964(8) 0.6821(7) 0.0529(5) 0.0245(16) Uani 1 1 d . . . . .
H29 H 0.9042 0.6074 0.0415 0.029 Uiso 1 1 calc R . . . .
C35 C 1.0156(17) -0.1371(12) 0.3818(9) 0.051(6) Uani 0.5 1 d . U P A -1
H35A H 1.0678 -0.1900 0.4029 0.076 Uiso 0.5 1 calc GR . P A -1
H35B H 1.0656 -0.1064 0.3324 0.076 Uiso 0.5 1 calc GR . P A -1
H35C H 0.9187 -0.1735 0.3613 0.076 Uiso 0.5 1 calc GR . P A -1
C36 C 1.0073(12) -0.0473(10) 0.4570(8) 0.036(3) Uani 0.5 1 d G U P A -1
C37 C 1.1130(12) 0.0467(11) 0.4707(8) 0.033(3) Uani 0.5 1 d G U P A -1
H37 H 1.1921 0.0529 0.4328 0.039 Uiso 0.5 1 calc R . P A -1
C38 C 1.1040(12) 0.1312(10) 0.5390(8) 0.038(3) Uani 0.5 1 d G U P A -1
H38 H 1.1766 0.1943 0.5472 0.045 Uiso 0.5 1 calc R . P A -1
C39 C 0.9885(13) 0.1233(11) 0.5953(8) 0.041(4) Uani 0.5 1 d G U P A -1
H39 H 0.9821 0.1807 0.6417 0.049 Uiso 0.5 1 calc R . P A -1
C40 C 0.8826(12) 0.0301(12) 0.5827(8) 0.042(3) Uani 0.5 1 d G U P A -1
H40 H 0.8038 0.0240 0.6207 0.050 Uiso 0.5 1 calc R . P A -1
C41 C 0.8923(12) -0.0542(11) 0.5142(9) 0.038(4) Uani 0.5 1 d G U P A -1
H41 H 0.8197 -0.1172 0.5063 0.045 Uiso 0.5 1 calc R . P A -1


_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
Sm1 O2 2.359(5) . ?
Sm1 O4 2.389(5) . ?
Sm1 C11 2.679(7) . ?
Sm1 C12 2.691(7) . ?
Sm1 C13 2.685(8) . ?
Sm1 C14 2.688(8) . ?
Sm1 C15 2.678(7) . ?
Sm1 C2 2.673(6) . ?
Sm1 C3 2.672(7) . ?
Sm1 C4 2.714(7) . ?
Sm1 C5 2.723(7) . ?
Sm1 C1 2.695(6) . ?
Mo1 Mo2 3.1935(8) . ?
Mo1 P1 2.3668(19) . ?
Mo1 C22 1.881(8) 2_665 ?
Mo1 C21 1.976(8) . ?
Mo1 C28 2.412(7) . ?
Mo1 C27 2.355(8) . ?
Mo1 C26 2.325(7) . ?
Mo1 C25 2.336(8) . ?
Mo1 C29 2.386(7) . ?
Mo2 P1 2.3667(19) . ?
Mo2 C24 1.902(8) . ?
Mo2 C23 1.985(8) . ?
Mo2 C34 2.336(7) . ?
Mo2 C30 2.355(7) . ?
Mo2 C31 2.414(8) . ?
Mo2 C32 2.369(8) . ?
Mo2 C33 2.324(8) . ?
P1 P1 2.029(4) 2_665 ?
O2 C22 1.204(10) . ?
O4 C24 1.181(10) . ?
O1 C21 1.147(10) . ?
O3 C23 1.145(10) . ?
C11 C12 1.440(13) . ?
C11 C15 1.377(12) . ?
C11 C16 1.506(12) . ?
C12 C13 1.417(14) . ?
C12 C17 1.465(14) . ?
C13 C14 1.448(13) . ?
C13 C18 1.496(13) . ?
C14 C15 1.413(11) . ?
C14 C19 1.499(13) . ?
C15 C20 1.530(12) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C2 C3 1.421(10) . ?
C2 C1 1.401(11) . ?
C2 C7 1.515(9) . ?
C3 C4 1.434(11) . ?
C3 C8 1.512(12) . ?
C4 C5 1.411(13) . ?
C4 C9 1.499(11) . ?
C5 C1 1.427(11) . ?
C5 C10 1.494(12) . ?
C1 C6 1.519(11) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C22 Mo1 1.881(8) 2_665 ?
C34 H34 0.9500 . ?
C34 C30 1.406(12) . ?
C34 C33 1.428(13) . ?
C30 H30 0.9500 . ?
C30 C31 1.431(12) . ?
C31 H31 0.9500 . ?
C31 C32 1.392(14) . ?
C32 H32 0.9500 . ?
C32 C33 1.405(14) . ?
C33 H33 0.9500 . ?
C28 H28 0.9500 . ?
C28 C27 1.429(12) . ?
C28 C29 1.413(12) . ?
C27 H27 0.9500 . ?
C27 C26 1.416(13) . ?
C26 H26 0.9500 . ?
C26 C25 1.418(13) . ?
C25 H25 0.9500 . ?
C25 C29 1.396(12) . ?
C29 H29 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35 C36 1.5069 . ?
C36 C37 1.4024 . ?
C36 C41 1.4024 . ?
C37 H37 0.9500 . ?
C37 C38 1.3965 . ?
C38 H38 0.9500 . ?
C38 C39 1.3967 . ?
C39 H39 0.9500 . ?
C39 C40 1.3965 . ?
C40 H40 0.9500 . ?
C40 C41 1.3961 . ?
C41 H41 0.9500 . ?

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
O2 Sm1 O4 83.4(2) . . ?
O2 Sm1 C11 86.0(2) . . ?
O2 Sm1 C12 116.7(2) . . ?
O2 Sm1 C13 129.7(2) . . ?
O2 Sm1 C14 103.6(2) . . ?
O2 Sm1 C15 79.3(2) . . ?
O2 Sm1 C2 82.2(2) . . ?
O2 Sm1 C3 83.4(2) . . ?
O2 Sm1 C4 112.5(2) . . ?
O2 Sm1 C5 131.0(2) . . ?
O2 Sm1 C1 109.7(2) . . ?
O4 Sm1 C11 85.6(2) . . ?
O4 Sm1 C12 84.9(3) . . ?
O4 Sm1 C13 112.8(3) . . ?
O4 Sm1 C14 134.2(2) . . ?
O4 Sm1 C15 113.4(2) . . ?
O4 Sm1 C2 87.9(2) . . ?
O4 Sm1 C3 118.6(2) . . ?
O4 Sm1 C4 129.5(2) . . ?
O4 Sm1 C5 103.3(2) . . ?
O4 Sm1 C1 79.3(2) . . ?
C11 Sm1 C12 31.1(3) . . ?
C11 Sm1 C13 50.9(3) . . ?
C11 Sm1 C14 50.7(2) . . ?
C11 Sm1 C4 140.3(3) . . ?
C11 Sm1 C5 142.4(3) . . ?
C11 Sm1 C1 156.6(3) . . ?
C12 Sm1 C4 122.3(3) . . ?
C12 Sm1 C5 112.3(3) . . ?
C12 Sm1 C1 128.5(3) . . ?
C13 Sm1 C12 30.6(3) . . ?
C13 Sm1 C14 31.3(3) . . ?
C13 Sm1 C4 93.5(3) . . ?
C13 Sm1 C5 92.9(2) . . ?
C13 Sm1 C1 119.8(3) . . ?
C14 Sm1 C12 51.1(3) . . ?
C14 Sm1 C4 90.1(2) . . ?
C14 Sm1 C5 105.0(2) . . ?
C14 Sm1 C1 135.5(2) . . ?
C15 Sm1 C11 29.8(2) . . ?
C15 Sm1 C12 50.2(3) . . ?
C15 Sm1 C13 50.5(3) . . ?
C15 Sm1 C14 30.5(2) . . ?
C15 Sm1 C4 116.6(2) . . ?
C15 Sm1 C5 135.5(2) . . ?
C15 Sm1 C1 165.8(2) . . ?
C2 Sm1 C11 167.1(2) . . ?
C2 Sm1 C12 158.8(3) . . ?
C2 Sm1 C13 142.0(2) . . ?
C2 Sm1 C14 137.7(2) . . ?
C2 Sm1 C15 149.6(2) . . ?
C2 Sm1 C4 50.6(2) . . ?
C2 Sm1 C5 50.2(2) . . ?
C2 Sm1 C1 30.3(2) . . ?
C3 Sm1 C11 152.0(2) . . ?
C3 Sm1 C12 151.8(3) . . ?
C3 Sm1 C13 121.4(3) . . ?
C3 Sm1 C14 107.2(2) . . ?
C3 Sm1 C15 122.3(2) . . ?
C3 Sm1 C2 30.8(2) . . ?
C3 Sm1 C4 30.9(2) . . ?
C3 Sm1 C5 50.4(2) . . ?
C3 Sm1 C1 50.5(2) . . ?
C4 Sm1 C5 30.1(3) . . ?
C1 Sm1 C4 50.3(2) . . ?
C1 Sm1 C5 30.5(2) . . ?
P1 Mo1 Mo2 47.57(5) . . ?
P1 Mo1 C28 102.8(2) . . ?
P1 Mo1 C29 93.7(2) . . ?
C22 Mo1 Mo2 105.2(2) 2_665 . ?
C22 Mo1 P1 84.2(2) 2_665 . ?
C22 Mo1 C21 79.7(3) 2_665 . ?
C22 Mo1 C28 153.3(3) 2_665 . ?
C22 Mo1 C27 137.5(3) 2_665 . ?
C22 Mo1 C26 104.0(3) 2_665 . ?
C22 Mo1 C25 96.1(3) 2_665 . ?
C22 Mo1 C29 120.7(3) 2_665 . ?
C21 Mo1 Mo2 73.1(2) . . ?
C21 Mo1 P1 110.7(2) . . ?
C21 Mo1 C28 120.1(3) . . ?
C21 Mo1 C27 92.9(3) . . ?
C21 Mo1 C26 98.3(3) . . ?
C21 Mo1 C25 131.6(3) . . ?
C21 Mo1 C29 150.4(3) . . ?
C28 Mo1 Mo2 98.15(19) . . ?
C27 Mo1 Mo2 112.6(2) . . ?
C27 Mo1 P1 136.3(2) . . ?
C27 Mo1 C28 34.8(3) . . ?
C27 Mo1 C29 57.5(3) . . ?
C26 Mo1 Mo2 147.4(2) . . ?
C26 Mo1 P1 150.9(2) . . ?
C26 Mo1 C28 58.2(3) . . ?
C26 Mo1 C27 35.2(3) . . ?
C26 Mo1 C25 35.4(3) . . ?
C26 Mo1 C29 57.9(3) . . ?
C25 Mo1 Mo2 150.7(2) . . ?
C25 Mo1 P1 116.9(2) . . ?
C25 Mo1 C28 57.6(3) . . ?
C25 Mo1 C27 58.3(3) . . ?
C25 Mo1 C29 34.4(3) . . ?
C29 Mo1 Mo2 116.3(2) . . ?
C29 Mo1 C28 34.2(3) . . ?
P1 Mo2 Mo1 47.57(5) . . ?
P1 Mo2 C31 101.8(2) . . ?
P1 Mo2 C32 134.7(3) . . ?
C24 Mo2 Mo1 111.6(2) . . ?
C24 Mo2 P1 87.7(2) . . ?
C24 Mo2 C23 83.9(3) . . ?
C24 Mo2 C34 93.4(3) . . ?
C24 Mo2 C30 119.2(3) . . ?
C24 Mo2 C31 151.4(3) . . ?
C24 Mo2 C32 134.9(3) . . ?
C24 Mo2 C33 101.6(3) . . ?
C23 Mo2 Mo1 70.9(2) . . ?
C23 Mo2 P1 108.4(2) . . ?
C23 Mo2 C34 135.7(3) . . ?
C23 Mo2 C30 150.4(3) . . ?
C23 Mo2 C31 117.3(3) . . ?
C23 Mo2 C32 93.4(3) . . ?
C23 Mo2 C33 101.5(3) . . ?
C34 Mo2 Mo1 146.8(2) . . ?
C34 Mo2 P1 115.6(2) . . ?
C34 Mo2 C30 34.9(3) . . ?
C34 Mo2 C31 58.1(3) . . ?
C34 Mo2 C32 58.3(3) . . ?
C30 Mo2 Mo1 111.9(2) . . ?
C30 Mo2 P1 91.8(2) . . ?
C30 Mo2 C31 34.9(3) . . ?
C30 Mo2 C32 57.4(3) . . ?
C31 Mo2 Mo1 94.19(19) . . ?
C32 Mo2 Mo1 109.9(2) . . ?
C32 Mo2 C31 33.8(3) . . ?
C33 Mo2 Mo1 144.6(3) . . ?
C33 Mo2 P1 149.4(2) . . ?
C33 Mo2 C34 35.7(3) . . ?
C33 Mo2 C30 58.2(3) . . ?
C33 Mo2 C31 57.6(3) . . ?
C33 Mo2 C32 34.8(3) . . ?
Mo2 P1 Mo1 84.86(6) . . ?
P1 P1 Mo1 132.88(13) 2_665 . ?
P1 P1 Mo2 132.71(12) 2_665 . ?
C22 O2 Sm1 167.8(6) . . ?
C24 O4 Sm1 145.4(5) . . ?
C12 C11 Sm1 74.9(4) . . ?
C12 C11 C16 124.7(8) . . ?
C15 C11 Sm1 75.0(4) . . ?
C15 C11 C12 107.8(8) . . ?
C15 C11 C16 127.5(8) . . ?
C16 C11 Sm1 117.4(5) . . ?
C11 C12 Sm1 74.0(4) . . ?
C11 C12 C17 126.6(9) . . ?
C13 C12 Sm1 74.5(4) . . ?
C13 C12 C11 107.4(8) . . ?
C13 C12 C17 125.7(9) . . ?
C17 C12 Sm1 122.2(6) . . ?
C12 C13 Sm1 75.0(5) . . ?
C12 C13 C14 108.0(8) . . ?
C12 C13 C18 126.3(10) . . ?
C14 C13 Sm1 74.5(4) . . ?
C14 C13 C18 125.0(9) . . ?
C18 C13 Sm1 124.3(5) . . ?
C13 C14 Sm1 74.2(4) . . ?
C13 C14 C19 126.8(8) . . ?
C15 C14 Sm1 74.3(4) . . ?
C15 C14 C13 106.0(7) . . ?
C15 C14 C19 126.6(8) . . ?
C19 C14 Sm1 123.0(6) . . ?
C11 C15 Sm1 75.2(4) . . ?
C11 C15 C14 110.7(7) . . ?
C11 C15 C20 124.6(8) . . ?
C14 C15 Sm1 75.1(4) . . ?
C14 C15 C20 124.5(7) . . ?
C20 C15 Sm1 120.7(5) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C3 C2 Sm1 74.5(4) . . ?
C3 C2 C7 125.5(7) . . ?
C1 C2 Sm1 75.7(4) . . ?
C1 C2 C3 108.5(6) . . ?
C1 C2 C7 126.0(7) . . ?
C7 C2 Sm1 116.3(4) . . ?
C2 C3 Sm1 74.6(4) . . ?
C2 C3 C4 107.5(7) . . ?
C2 C3 C8 128.2(7) . . ?
C4 C3 Sm1 76.2(4) . . ?
C4 C3 C8 124.2(7) . . ?
C8 C3 Sm1 117.2(5) . . ?
C3 C4 Sm1 72.9(4) . . ?
C3 C4 C9 124.8(8) . . ?
C5 C4 Sm1 75.3(4) . . ?
C5 C4 C3 107.7(7) . . ?
C5 C4 C9 126.5(8) . . ?
C9 C4 Sm1 126.7(5) . . ?
C4 C5 Sm1 74.6(4) . . ?
C4 C5 C1 108.1(7) . . ?
C4 C5 C10 127.3(8) . . ?
C1 C5 Sm1 73.7(4) . . ?
C1 C5 C10 124.0(8) . . ?
C10 C5 Sm1 124.1(5) . . ?
C2 C1 Sm1 74.0(4) . . ?
C2 C1 C5 108.1(7) . . ?
C2 C1 C6 125.4(7) . . ?
C5 C1 Sm1 75.8(4) . . ?
C5 C1 C6 126.4(7) . . ?
C6 C1 Sm1 119.4(5) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C3 C8 H8A 109.5 . . ?
C3 C8 H8B 109.5 . . ?
C3 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 H10A 109.5 . . ?
C5 C10 H10B 109.5 . . ?
C5 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C1 C6 H6A 109.5 . . ?
C1 C6 H6B 109.5 . . ?
C1 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
O4 C24 Mo2 175.8(6) . . ?
O2 C22 Mo1 178.2(7) . 2_665 ?
O3 C23 Mo2 174.4(6) . . ?
O1 C21 Mo1 173.0(7) . . ?
Mo2 C34 H34 120.3 . . ?
C30 C34 Mo2 73.3(4) . . ?
C30 C34 H34 126.6 . . ?
C30 C34 C33 106.7(8) . . ?
C33 C34 Mo2 71.7(4) . . ?
C33 C34 H34 126.6 . . ?
Mo2 C30 H30 119.6 . . ?
C34 C30 Mo2 71.9(4) . . ?
C34 C30 H30 125.5 . . ?
C34 C30 C31 109.0(7) . . ?
C31 C30 Mo2 74.8(4) . . ?
C31 C30 H30 125.5 . . ?
Mo2 C31 H31 123.5 . . ?
C30 C31 Mo2 70.3(4) . . ?
C30 C31 H31 126.6 . . ?
C32 C31 Mo2 71.3(5) . . ?
C32 C31 C30 106.9(7) . . ?
C32 C31 H31 126.6 . . ?
Mo2 C32 H32 120.6 . . ?
C31 C32 Mo2 74.9(5) . . ?
C31 C32 H32 125.3 . . ?
C31 C32 C33 109.4(8) . . ?
C33 C32 Mo2 70.9(5) . . ?
C33 C32 H32 125.3 . . ?
Mo2 C33 H33 119.0 . . ?
C34 C33 Mo2 72.6(4) . . ?
C34 C33 H33 126.0 . . ?
C32 C33 Mo2 74.3(5) . . ?
C32 C33 C34 108.0(8) . . ?
C32 C33 H33 126.0 . . ?
Mo1 C28 H28 122.8 . . ?
C27 C28 Mo1 70.4(4) . . ?
C27 C28 H28 126.6 . . ?
C29 C28 Mo1 71.8(4) . . ?
C29 C28 H28 126.6 . . ?
C29 C28 C27 106.7(7) . . ?
Mo1 C27 H27 120.0 . . ?
C28 C27 Mo1 74.8(4) . . ?
C28 C27 H27 125.8 . . ?
C26 C27 Mo1 71.2(4) . . ?
C26 C27 C28 108.4(7) . . ?
C26 C27 H27 125.8 . . ?
Mo1 C26 H26 119.3 . . ?
C27 C26 Mo1 73.6(4) . . ?
C27 C26 H26 126.3 . . ?
C27 C26 C25 107.4(8) . . ?
C25 C26 Mo1 72.7(4) . . ?
C25 C26 H26 126.3 . . ?
Mo1 C25 H25 119.3 . . ?
C26 C25 Mo1 71.9(4) . . ?
C26 C25 H25 125.9 . . ?
C29 C25 Mo1 74.8(4) . . ?
C29 C25 C26 108.3(8) . . ?
C29 C25 H25 125.9 . . ?
Mo1 C29 H29 121.5 . . ?
C28 C29 Mo1 73.9(4) . . ?
C28 C29 H29 125.4 . . ?
C25 C29 Mo1 70.9(4) . . ?
C25 C29 C28 109.2(8) . . ?
C25 C29 H29 125.4 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C36 C35 H35A 109.5 . . ?
C36 C35 H35B 109.5 . . ?
C36 C35 H35C 109.5 . . ?
C37 C36 C35 120.9 . . ?
C37 C36 C41 118.1 . . ?
C41 C36 C35 121.0 . . ?
C36 C37 H37 119.4 . . ?
C38 C37 C36 121.1 . . ?
C38 C37 H37 119.4 . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.1 . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 120.3 . . ?
C40 C39 C38 119.4 . . ?
C40 C39 H39 120.3 . . ?
C39 C40 H40 119.9 . . ?
C41 C40 C39 120.2 . . ?
C41 C40 H40 119.9 . . ?
C36 C41 H41 119.5 . . ?
C40 C41 C36 121.1 . . ?
C40 C41 H41 119.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sm1 C11 C12 C13 -67.5(5) . . . . ?
Sm1 C11 C12 C17 118.5(8) . . . . ?
Sm1 C11 C15 C14 67.4(5) . . . . ?
Sm1 C11 C15 C20 -117.4(7) . . . . ?
Sm1 C12 C13 C14 -67.8(5) . . . . ?
Sm1 C12 C13 C18 121.8(8) . . . . ?
Sm1 C13 C14 C15 -68.1(5) . . . . ?
Sm1 C13 C14 C19 119.8(8) . . . . ?
Sm1 C14 C15 C11 -67.4(5) . . . . ?
Sm1 C14 C15 C20 117.3(7) . . . . ?
Sm1 C2 C3 C4 -69.7(5) . . . . ?
Sm1 C2 C3 C8 112.8(7) . . . . ?
Sm1 C2 C1 C5 68.8(5) . . . . ?
Sm1 C2 C1 C6 -115.0(7) . . . . ?
Sm1 C3 C4 C5 -67.9(5) . . . . ?
Sm1 C3 C4 C9 123.2(7) . . . . ?
Sm1 C4 C5 C1 -66.6(5) . . . . ?
Sm1 C4 C5 C10 121.4(8) . . . . ?
Sm1 C5 C1 C2 -67.5(5) . . . . ?
Sm1 C5 C1 C6 116.3(7) . . . . ?
Mo1 C28 C27 C26 -63.8(5) . . . . ?
Mo1 C28 C29 C25 62.5(5) . . . . ?
Mo1 C27 C26 C25 -65.3(5) . . . . ?
Mo1 C26 C25 C29 -66.4(5) . . . . ?
Mo1 C25 C29 C28 -64.4(5) . . . . ?
Mo2 C34 C30 C31 -66.2(5) . . . . ?
Mo2 C34 C33 C32 66.4(5) . . . . ?
Mo2 C30 C31 C32 -62.3(5) . . . . ?
Mo2 C31 C32 C33 -62.9(6) . . . . ?
Mo2 C32 C33 C34 -65.3(5) . . . . ?
C11 C12 C13 Sm1 67.2(5) . . . . ?
C11 C12 C13 C14 -0.5(8) . . . . ?
C11 C12 C13 C18 -170.9(8) . . . . ?
C12 C11 C15 Sm1 -68.3(5) . . . . ?
C12 C11 C15 C14 -0.9(8) . . . . ?
C12 C11 C15 C20 174.3(7) . . . . ?
C12 C13 C14 Sm1 68.1(5) . . . . ?
C12 C13 C14 C15 0.0(8) . . . . ?
C12 C13 C14 C19 -172.2(8) . . . . ?
C13 C14 C15 Sm1 68.0(5) . . . . ?
C13 C14 C15 C11 0.6(8) . . . . ?
C13 C14 C15 C20 -174.6(7) . . . . ?
C15 C11 C12 Sm1 68.4(5) . . . . ?
C15 C11 C12 C13 0.9(8) . . . . ?
C15 C11 C12 C17 -173.0(8) . . . . ?
C16 C11 C12 Sm1 -113.1(7) . . . . ?
C16 C11 C12 C13 179.4(7) . . . . ?
C16 C11 C12 C17 5.4(13) . . . . ?
C16 C11 C15 Sm1 113.3(8) . . . . ?
C16 C11 C15 C14 -179.3(7) . . . . ?
C16 C11 C15 C20 -4.1(12) . . . . ?
C17 C12 C13 Sm1 -118.8(8) . . . . ?
C17 C12 C13 C14 173.5(8) . . . . ?
C17 C12 C13 C18 3.1(13) . . . . ?
C18 C13 C14 Sm1 -121.4(8) . . . . ?
C18 C13 C14 C15 170.5(7) . . . . ?
C18 C13 C14 C19 -1.6(13) . . . . ?
C19 C14 C15 Sm1 -119.8(8) . . . . ?
C19 C14 C15 C11 172.8(8) . . . . ?
C19 C14 C15 C20 -2.5(12) . . . . ?
C2 C3 C4 Sm1 68.7(5) . . . . ?
C2 C3 C4 C5 0.8(8) . . . . ?
C2 C3 C4 C9 -168.1(7) . . . . ?
C3 C2 C1 Sm1 -67.9(5) . . . . ?
C3 C2 C1 C5 0.8(8) . . . . ?
C3 C2 C1 C6 177.1(6) . . . . ?
C3 C4 C5 Sm1 66.3(5) . . . . ?
C3 C4 C5 C1 -0.3(8) . . . . ?
C3 C4 C5 C10 -172.3(7) . . . . ?
C4 C5 C1 Sm1 67.2(5) . . . . ?
C4 C5 C1 C2 -0.3(8) . . . . ?
C4 C5 C1 C6 -176.5(7) . . . . ?
C1 C2 C3 Sm1 68.8(5) . . . . ?
C1 C2 C3 C4 -1.0(8) . . . . ?
C1 C2 C3 C8 -178.5(7) . . . . ?
C7 C2 C3 Sm1 -111.6(7) . . . . ?
C7 C2 C3 C4 178.7(6) . . . . ?
C7 C2 C3 C8 1.2(12) . . . . ?
C7 C2 C1 Sm1 112.4(7) . . . . ?
C7 C2 C1 C5 -178.9(6) . . . . ?
C7 C2 C1 C6 -2.6(11) . . . . ?
C8 C3 C4 Sm1 -113.7(7) . . . . ?
C8 C3 C4 C5 178.4(7) . . . . ?
C8 C3 C4 C9 9.5(12) . . . . ?
C9 C4 C5 Sm1 -125.1(8) . . . . ?
C9 C4 C5 C1 168.3(7) . . . . ?
C9 C4 C5 C10 -3.7(13) . . . . ?
C10 C5 C1 Sm1 -120.4(8) . . . . ?
C10 C5 C1 C2 172.0(7) . . . . ?
C10 C5 C1 C6 -4.2(12) . . . . ?
C34 C30 C31 Mo2 64.2(5) . . . . ?
C34 C30 C31 C32 1.9(8) . . . . ?
C30 C34 C33 Mo2 -65.4(5) . . . . ?
C30 C34 C33 C32 1.0(9) . . . . ?
C30 C31 C32 Mo2 61.7(5) . . . . ?
C30 C31 C32 C33 -1.3(8) . . . . ?
C31 C32 C33 Mo2 65.5(6) . . . . ?
C31 C32 C33 C34 0.2(9) . . . . ?
C33 C34 C30 Mo2 64.4(5) . . . . ?
C33 C34 C30 C31 -1.8(8) . . . . ?
C28 C27 C26 Mo1 66.1(5) . . . . ?
C28 C27 C26 C25 0.8(8) . . . . ?
C27 C28 C29 Mo1 -62.2(5) . . . . ?
C27 C28 C29 C25 0.4(8) . . . . ?
C27 C26 C25 Mo1 65.9(5) . . . . ?
C27 C26 C25 C29 -0.5(8) . . . . ?
C26 C25 C29 Mo1 64.6(5) . . . . ?
C26 C25 C29 C28 0.1(8) . . . . ?
C29 C28 C27 Mo1 63.1(5) . . . . ?
C29 C28 C27 C26 -0.7(8) . . . . ?
C35 C36 C37 C38 178.5 . . . . ?
C35 C36 C41 C40 -178.5 . . . . ?
C36 C37 C38 C39 0.1 . . . . ?
C37 C36 C41 C40 0.3 . . . . ?
C37 C38 C39 C40 0.1 . . . . ?
C38 C39 C40 C41 -0.1 . . . . ?
C39 C40 C41 C36 -0.1 . . . . ?
C41 C36 C37 C38 -0.3 . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_1b
_database_code_depnum_ccdc_archive 'CCDC 1402050'
_audit_update_record             
;
2015-05-20 deposited with the CCDC.
2015-09-08 downloaded from the CCDC.
;
_audit_creation_date             2015-05-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;

#==============================================================================
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C68 H80 Mo4 O8 P2 Yb2'
_chemical_formula_sum            'C68 H80 Mo4 O8 P2 Yb2'
_chemical_formula_weight         1817.10
_chemical_melting_point          ?
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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.4563(7)
_cell_length_b                   12.5189(13)
_cell_length_c                   14.9787(13)
_cell_angle_alpha                84.903(8)
_cell_angle_beta                 71.669(7)
_cell_angle_gamma                76.285(7)
_cell_volume                     1635.0(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    11421
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.86
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.676
_exptl_absorpt_correction_T_max  0.9110
_exptl_absorpt_correction_T_min  0.4969
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED & X-SHAPE'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             890
_exptl_crystal_size_max          0.216
_exptl_crystal_size_mid          0.087
_exptl_crystal_size_min          0.021
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0698
_diffrn_reflns_av_unetI/netI     0.0761
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14805
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.284
_diffrn_reflns_theta_max         25.284
_diffrn_reflns_theta_min         2.187
_diffrn_ambient_temperature      150
_diffrn_detector                 'image plate (34cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE image plate'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'two-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.5mm monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube, 12x0.4mm long-fine focus'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4341
_reflns_number_total             5918
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2009)'
_computing_data_reduction        'STOE X-RED & LANA, PLATON (A.L.Spek, 2009)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond 2/3, Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'MS Word, Olex2 (Dolomanov et al., 2009)'
_refine_diff_density_max         0.916
_refine_diff_density_min         -1.121
_refine_diff_density_rms         0.121
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.945
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     485
_refine_ls_number_reflns         5918
_refine_ls_number_restraints     84
_refine_ls_R_factor_all          0.0654
_refine_ls_R_factor_gt           0.0392
_refine_ls_restrained_S_all      0.940
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0288P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0708
_refine_ls_wR_factor_ref         0.0772
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
C2A \\sim C3A \\sim C4A \\sim C5A \\sim C7A: within 1.7A with sigma of 0.04 and
sigma for terminal atoms of 0.08
C1B \\sim C2B \\sim C3B \\sim C4B \\sim C5B \\sim C9B \\sim C10B: within 1.7A
with sigma of 0.04 and sigma for terminal atoms of 0.08
Uanis(C2A) \\sim Ueq: with sigma of 0.015 and sigma for terminal atoms of 0.02
Uanis(C2B) \\sim Ueq: with sigma of 0.015 and sigma for terminal atoms of 0.02
Uanis(C7B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
3. Others
 Sof(C1B)=Sof(C2B)=Sof(C3B)=Sof(C4B)=Sof(C5B)=Sof(C6B)=Sof(H6BA)=Sof(H6BB)=
 Sof(H6BC)=Sof(C7B)=Sof(H7BA)=Sof(H7BB)=Sof(H7BC)=Sof(C8B)=Sof(H8BA)=Sof(H8BB)=
 Sof(H8BC)=Sof(C9B)=Sof(H9BA)=Sof(H9BB)=Sof(H9BC)=Sof(C10B)=Sof(H10D)=Sof(H10E)=
 Sof(H10F)=1-FVAR(1)
 Sof(C1A)=Sof(C2A)=Sof(C3A)=Sof(C4A)=Sof(C5A)=Sof(C6A)=Sof(H6AA)=Sof(H6AB)=
 Sof(H6AC)=Sof(C7A)=Sof(H7AA)=Sof(H7AB)=Sof(H7AC)=Sof(C8A)=Sof(H8AA)=Sof(H8AB)=
 Sof(H8AC)=Sof(C9A)=Sof(H9AA)=Sof(H9AB)=Sof(H9AC)=Sof(C10A)=Sof(H10A)=Sof(H10B)=
 Sof(H10C)=FVAR(1)
4.a Aromatic/amide H refined with riding coordinates:
 C25(H25), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C31(H31),
 C32(H32), C33(H33), C34(H34)
4.b Idealised Me refined as rotating group:
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C), C19(H19A,H19B,
 H19C), C20(H20A,H20B,H20C), C6A(H6AA,H6AB,H6AC), C7A(H7AA,H7AB,H7AC), C8A(H8AA,
 H8AB,H8AC), C9A(H9AA,H9AB,H9AC), C10A(H10A,H10B,H10C), C6B(H6BA,H6BB,H6BC),
 C7B(H7BA,H7BB,H7BC), C8B(H8BA,H8BB,H8BC), C9B(H9BA,H9BB,H9BC), C10B(H10D,H10E,
 H10F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Yb1 Yb 0.19645(3) 0.24824(3) 0.19570(2) 0.03525(10) Uani 1 1 d . . . . .
Mo1 Mo -0.18829(6) 0.24390(5) 0.53972(4) 0.03434(15) Uani 1 1 d . . . . .
Mo2 Mo -0.01574(6) 0.11344(5) 0.68346(4) 0.03515(15) Uani 1 1 d . . . . .
P1 P -0.0533(2) 0.06056(15) 0.54657(14) 0.0386(4) Uani 1 1 d . . . . .
O1 O -0.0331(7) 0.4143(5) 0.5924(5) 0.0621(16) Uani 1 1 d . . . . .
O2 O 0.0456(5) 0.2613(4) 0.3444(4) 0.0461(12) Uani 1 1 d . . . . .
O3 O -0.3097(7) 0.2703(6) 0.8060(4) 0.0726(18) Uani 1 1 d . . . . .
O4 O 0.1664(6) 0.0742(4) 0.2115(4) 0.0545(14) Uani 1 1 d . . . . .
C11 C -0.0586(8) 0.3000(6) 0.1570(6) 0.0456(19) Uani 1 1 d . . . . .
C12 C 0.0496(10) 0.2506(7) 0.0765(7) 0.059(2) Uani 1 1 d . . . . .
C13 C 0.1489(10) 0.3185(10) 0.0382(6) 0.069(3) Uani 1 1 d . . . . .
C14 C 0.1025(10) 0.4130(8) 0.0948(8) 0.067(3) Uani 1 1 d . . . . .
C15 C -0.0274(9) 0.3990(7) 0.1706(6) 0.051(2) Uani 1 1 d . . . . .
C16 C -0.1920(10) 0.2532(11) 0.2178(9) 0.096(4) Uani 1 1 d . . . . .
H16A H -0.1576 0.1983 0.2617 0.144 Uiso 1 1 calc GR . . . .
H16B H -0.2321 0.2185 0.1777 0.144 Uiso 1 1 calc GR . . . .
H16C H -0.2725 0.3125 0.2532 0.144 Uiso 1 1 calc GR . . . .
C17 C 0.0452(19) 0.1452(11) 0.0353(12) 0.134(6) Uani 1 1 d . . . . .
H17A H 0.1492 0.1003 0.0122 0.202 Uiso 1 1 calc GR . . . .
H17B H 0.0015 0.1633 -0.0168 0.202 Uiso 1 1 calc GR . . . .
H17C H -0.0179 0.1039 0.0841 0.202 Uiso 1 1 calc GR . . . .
C18 C 0.2692(15) 0.3051(19) -0.0575(8) 0.167(9) Uani 1 1 d . . . . .
H18A H 0.3369 0.3554 -0.0635 0.250 Uiso 1 1 calc GR . . . .
H18B H 0.2191 0.3220 -0.1069 0.250 Uiso 1 1 calc GR . . . .
H18C H 0.3290 0.2291 -0.0639 0.250 Uiso 1 1 calc GR . . . .
C19 C 0.1605(15) 0.5183(10) 0.0733(14) 0.144(8) Uani 1 1 d . . . . .
H19A H 0.1568 0.5493 0.1320 0.217 Uiso 1 1 calc GR . . . .
H19B H 0.0960 0.5714 0.0422 0.217 Uiso 1 1 calc GR . . . .
H19C H 0.2660 0.5024 0.0318 0.217 Uiso 1 1 calc GR . . . .
C20 C -0.1221(13) 0.4787(10) 0.2481(10) 0.106(4) Uani 1 1 d . . . . .
H20A H -0.1806 0.4395 0.3010 0.159 Uiso 1 1 calc GR . . . .
H20B H -0.1925 0.5361 0.2245 0.159 Uiso 1 1 calc GR . . . .
H20C H -0.0547 0.5124 0.2691 0.159 Uiso 1 1 calc GR . . . .
C21 C -0.0869(8) 0.3467(6) 0.5748(6) 0.0476(19) Uani 1 1 d . . . . .
C22 C -0.0415(7) 0.2526(5) 0.4211(5) 0.0364(16) Uani 1 1 d . . . . .
C23 C -0.2051(9) 0.2125(7) 0.7565(6) 0.0506(19) Uani 1 1 d . . . . .
C24 C -0.1113(8) 0.0013(6) 0.7440(5) 0.0421(17) Uani 1 1 d . . . . .
C25 C -0.3892(8) 0.2555(8) 0.4784(6) 0.057(2) Uani 1 1 d . . . . .
H25 H -0.3679 0.2374 0.4146 0.068 Uiso 1 1 calc R . . . .
C26 C -0.3983(7) 0.3592(7) 0.5113(7) 0.058(2) Uani 1 1 d . . . . .
H26 H -0.3826 0.4230 0.4735 0.069 Uiso 1 1 calc R . . . .
C27 C -0.4344(8) 0.3522(8) 0.6089(7) 0.065(3) Uani 1 1 d . . . . .
H27 H -0.4493 0.4101 0.6501 0.078 Uiso 1 1 calc R . . . .
C28 C -0.4446(8) 0.2418(8) 0.6350(7) 0.062(3) Uani 1 1 d . . . . .
H28 H -0.4672 0.2124 0.6973 0.075 Uiso 1 1 calc R . . . .
C29 C -0.4163(9) 0.1844(8) 0.5544(7) 0.059(2) Uani 1 1 d . . . . .
H29 H -0.4155 0.1087 0.5518 0.071 Uiso 1 1 calc R . . . .
C30 C 0.2501(9) 0.0892(10) 0.6118(7) 0.068(3) Uani 1 1 d . . . . .
H30 H 0.2962 0.0626 0.5495 0.082 Uiso 1 1 calc R . . . .
C31 C 0.2250(10) 0.0260(8) 0.6927(9) 0.071(3) Uani 1 1 d . . . . .
H31 H 0.2512 -0.0520 0.6958 0.086 Uiso 1 1 calc R . . . .
C32 C 0.1564(10) 0.0936(11) 0.7675(7) 0.073(3) Uani 1 1 d . . . . .
H32 H 0.1264 0.0707 0.8316 0.087 Uiso 1 1 calc R . . . .
C33 C 0.1371(10) 0.2034(9) 0.7342(8) 0.072(3) Uani 1 1 d . . . . .
H33 H 0.0925 0.2678 0.7711 0.087 Uiso 1 1 calc R . . . .
C34 C 0.1960(9) 0.1989(9) 0.6374(8) 0.069(3) Uani 1 1 d . . . . .
H34 H 0.1990 0.2604 0.5954 0.083 Uiso 1 1 calc R . . . .
C1A C 0.484(2) 0.1594(17) 0.1682(18) 0.043(5) Uani 0.569(13) 1 d . . P A 1
C2A C 0.414(4) 0.167(2) 0.266(2) 0.024(6) Uani 0.569(13) 1 d . U P A 1
C3A C 0.3722(17) 0.2852(14) 0.2872(13) 0.027(4) Uani 0.569(13) 1 d . U P A 1
C4A C 0.4153(18) 0.3397(14) 0.1997(16) 0.035(4) Uani 0.569(13) 1 d . U P A 1
C5A C 0.483(4) 0.266(3) 0.128(2) 0.038(6) Uani 0.569(13) 1 d . U P A 1
C6A C 0.5458(17) 0.0516(13) 0.1180(12) 0.062(5) Uani 0.569(13) 1 d . . P A 1
H6AA H 0.6425 0.0538 0.0692 0.093 Uiso 0.569(13) 1 calc GR . P A 1
H6AB H 0.4720 0.0384 0.0890 0.093 Uiso 0.569(13) 1 calc GR . P A 1
H6AC H 0.5631 -0.0079 0.1632 0.093 Uiso 0.569(13) 1 calc GR . P A 1
C7A C 0.3881(19) 0.0800(13) 0.3439(13) 0.050(4) Uani 0.569(13) 1 d . U P A 1
H7AA H 0.2795 0.0933 0.3799 0.075 Uiso 0.569(13) 1 calc GR . P A 1
H7AB H 0.4481 0.0836 0.3859 0.075 Uiso 0.569(13) 1 calc GR . P A 1
H7AC H 0.4205 0.0071 0.3157 0.075 Uiso 0.569(13) 1 calc GR . P A 1
C8A C 0.2996(17) 0.3390(17) 0.3817(13) 0.067(5) Uani 0.569(13) 1 d . . P A 1
H8AA H 0.2834 0.4191 0.3733 0.100 Uiso 0.569(13) 1 calc GR . P A 1
H8AB H 0.3670 0.3141 0.4211 0.100 Uiso 0.569(13) 1 calc GR . P A 1
H8AC H 0.2013 0.3190 0.4123 0.100 Uiso 0.569(13) 1 calc GR . P A 1
C9A C 0.411(2) 0.4634(12) 0.1932(14) 0.066(5) Uani 0.569(13) 1 d . . P A 1
H9AA H 0.5059 0.4756 0.1997 0.099 Uiso 0.569(13) 1 calc GR . P A 1
H9AB H 0.3239 0.5012 0.2437 0.099 Uiso 0.569(13) 1 calc GR . P A 1
H9AC H 0.4005 0.4924 0.1321 0.099 Uiso 0.569(13) 1 calc GR . P A 1
C10A C 0.570(2) 0.290(2) 0.0275(12) 0.077(6) Uani 0.569(13) 1 d . . P A 1
H10A H 0.6754 0.2895 0.0233 0.116 Uiso 0.569(13) 1 calc GR . P A 1
H10B H 0.5209 0.3621 0.0078 0.116 Uiso 0.569(13) 1 calc GR . P A 1
H10C H 0.5694 0.2333 -0.0137 0.116 Uiso 0.569(13) 1 calc GR . P A 1
C1B C 0.458(2) 0.121(2) 0.1973(18) 0.036(6) Uani 0.431(13) 1 d . U P A 2
C2B C 0.402(5) 0.190(3) 0.283(3) 0.025(8) Uani 0.431(13) 1 d . U P A 2
C3B C 0.406(3) 0.297(2) 0.2476(19) 0.032(5) Uani 0.431(13) 1 d . U P A 2
C4B C 0.459(6) 0.294(4) 0.151(4) 0.051(11) Uani 0.431(13) 1 d . U P A 2
C5B C 0.490(2) 0.189(3) 0.119(2) 0.050(6) Uani 0.431(13) 1 d . U P A 2
C6B C 0.482(2) -0.0083(16) 0.1937(18) 0.066(7) Uani 0.431(13) 1 d . . P A 2
H6BA H 0.5859 -0.0432 0.1946 0.099 Uiso 0.431(13) 1 calc GR . P A 2
H6BB H 0.4671 -0.0279 0.1359 0.099 Uiso 0.431(13) 1 calc GR . P A 2
H6BC H 0.4081 -0.0339 0.2484 0.099 Uiso 0.431(13) 1 calc GR . P A 2
C7B C 0.357(2) 0.136(2) 0.3750(17) 0.057(6) Uani 0.431(13) 1 d . U P A 2
H7BA H 0.3222 0.1914 0.4243 0.085 Uiso 0.431(13) 1 calc GR . P A 2
H7BB H 0.4440 0.0810 0.3838 0.085 Uiso 0.431(13) 1 calc GR . P A 2
H7BC H 0.2731 0.1004 0.3789 0.085 Uiso 0.431(13) 1 calc GR . P A 2
C8B C 0.366(3) 0.3842(19) 0.322(3) 0.083(10) Uani 0.431(13) 1 d . . P A 2
H8BA H 0.2774 0.4410 0.3171 0.124 Uiso 0.431(13) 1 calc GR . P A 2
H8BB H 0.4531 0.4177 0.3131 0.124 Uiso 0.431(13) 1 calc GR . P A 2
H8BC H 0.3410 0.3495 0.3850 0.124 Uiso 0.431(13) 1 calc GR . P A 2
C9B C 0.518(3) 0.394(2) 0.097(2) 0.091(11) Uani 0.431(13) 1 d . U P A 2
H9BA H 0.5086 0.3975 0.0335 0.136 Uiso 0.431(13) 1 calc GR . P A 2
H9BB H 0.6248 0.3857 0.0936 0.136 Uiso 0.431(13) 1 calc GR . P A 2
H9BC H 0.4564 0.4613 0.1305 0.136 Uiso 0.431(13) 1 calc GR . P A 2
C10B C 0.578(3) 0.150(4) 0.0190(15) 0.112(13) Uani 0.431(13) 1 d . U P A 2
H10D H 0.5404 0.2019 -0.0258 0.168 Uiso 0.431(13) 1 calc GR . P A 2
H10E H 0.5634 0.0771 0.0114 0.168 Uiso 0.431(13) 1 calc GR . P A 2
H10F H 0.6872 0.1467 0.0071 0.168 Uiso 0.431(13) 1 calc GR . P A 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
Yb1 O2 2.231(5) . ?
Yb1 O4 2.246(5) . ?
Yb1 C11 2.578(7) . ?
Yb1 C12 2.578(8) . ?
Yb1 C13 2.579(8) . ?
Yb1 C14 2.598(7) . ?
Yb1 C15 2.581(7) . ?
Yb1 C1A 2.598(18) . ?
Yb1 C2A 2.56(3) . ?
Yb1 C2B 2.60(5) . ?
Yb1 C3B 2.55(2) . ?
Yb1 C4B 2.54(6) . ?
Mo1 Mo2 3.2073(9) . ?
Mo1 P1 2.3577(18) . ?
Mo1 C21 1.968(9) . ?
Mo1 C22 1.893(7) . ?
Mo1 C25 2.327(8) . ?
Mo1 C26 2.296(7) . ?
Mo1 C27 2.359(7) . ?
Mo1 C28 2.400(7) . ?
Mo1 C29 2.384(8) . ?
Mo2 P1 2.362(2) . ?
Mo2 C23 1.974(8) . ?
Mo2 C24 1.863(7) . ?
Mo2 C30 2.359(8) . ?
Mo2 C31 2.321(8) . ?
Mo2 C32 2.310(8) . ?
Mo2 C33 2.356(9) . ?
Mo2 C34 2.376(7) . ?
P1 P1 2.007(4) 2_556 ?
O1 C21 1.171(10) . ?
O2 C22 1.198(8) . ?
O3 C23 1.160(9) . ?
O4 C24 1.229(8) 2_556 ?
C11 C12 1.392(12) . ?
C11 C15 1.386(11) . ?
C11 C16 1.516(11) . ?
C12 C13 1.373(13) . ?
C12 C17 1.520(15) . ?
C13 C14 1.417(15) . ?
C13 C18 1.518(14) . ?
C14 C15 1.420(12) . ?
C14 C19 1.516(13) . ?
C15 C20 1.508(14) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C24 O4 1.229(8) 2_556 ?
C25 H25 0.9500 . ?
C25 C26 1.403(13) . ?
C25 C29 1.378(12) . ?
C26 H26 0.9500 . ?
C26 C27 1.393(14) . ?
C27 H27 0.9500 . ?
C27 C28 1.420(13) . ?
C28 H28 0.9500 . ?
C28 C29 1.380(14) . ?
C29 H29 0.9500 . ?
C30 H30 0.9500 . ?
C30 C31 1.374(14) . ?
C30 C34 1.391(14) . ?
C31 H31 0.9500 . ?
C31 C32 1.358(15) . ?
C32 H32 0.9500 . ?
C32 C33 1.411(15) . ?
C33 H33 0.9500 . ?
C33 C34 1.381(15) . ?
C34 H34 0.9500 . ?
C1A C2A 1.41(4) . ?
C1A C5A 1.41(4) . ?
C1A C6A 1.50(3) . ?
C2A C3A 1.47(3) . ?
C2A C7A 1.52(3) . ?
C3A C4A 1.410(19) . ?
C3A C8A 1.51(3) . ?
C4A C5A 1.37(3) . ?
C4A C9A 1.54(2) . ?
C5A C10A 1.51(3) . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C1B C2B 1.49(4) . ?
C1B C5B 1.39(3) . ?
C1B C6B 1.58(3) . ?
C2B C3B 1.41(5) . ?
C2B C7B 1.46(5) . ?
C3B C4B 1.38(5) . ?
C3B C8B 1.53(4) . ?
C4B C5B 1.37(5) . ?
C4B C9B 1.55(6) . ?
C5B C10B 1.53(3) . ?
C6B H6BA 0.9800 . ?
C6B H6BB 0.9800 . ?
C6B H6BC 0.9800 . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 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
O2 Yb1 O4 83.5(2) . . ?
O2 Yb1 C11 83.7(2) . . ?
O2 Yb1 C12 113.0(3) . . ?
O2 Yb1 C13 132.7(2) . . ?
O2 Yb1 C14 110.7(3) . . ?
O2 Yb1 C15 81.8(2) . . ?
O2 Yb1 C1A 117.0(6) . . ?
O2 Yb1 C2A 85.3(7) . . ?
O2 Yb1 C2B 80.2(9) . . ?
O2 Yb1 C3B 89.5(6) . . ?
O2 Yb1 C4B 120.6(13) . . ?
O4 Yb1 C11 86.7(2) . . ?
O4 Yb1 C12 79.8(2) . . ?
O4 Yb1 C13 105.3(3) . . ?
O4 Yb1 C14 131.6(3) . . ?
O4 Yb1 C15 117.2(2) . . ?
O4 Yb1 C1A 84.9(5) . . ?
O4 Yb1 C2A 82.9(6) . . ?
O4 Yb1 C2B 88.4(9) . . ?
O4 Yb1 C3B 119.7(6) . . ?
O4 Yb1 C4B 122.0(11) . . ?
C11 Yb1 C12 31.3(3) . . ?
C11 Yb1 C13 51.5(3) . . ?
C11 Yb1 C14 51.7(2) . . ?
C11 Yb1 C15 31.2(3) . . ?
C11 Yb1 C1A 156.5(6) . . ?
C11 Yb1 C2B 163.6(9) . . ?
C12 Yb1 C13 30.9(3) . . ?
C12 Yb1 C14 51.9(3) . . ?
C12 Yb1 C15 52.2(3) . . ?
C12 Yb1 C1A 125.2(6) . . ?
C12 Yb1 C2B 160.9(8) . . ?
C13 Yb1 C14 31.8(3) . . ?
C13 Yb1 C15 52.5(3) . . ?
C13 Yb1 C1A 110.1(6) . . ?
C13 Yb1 C2B 144.9(9) . . ?
C14 Yb1 C1A 122.5(6) . . ?
C14 Yb1 C2B 138.5(10) . . ?
C15 Yb1 C14 31.8(3) . . ?
C15 Yb1 C1A 153.6(6) . . ?
C15 Yb1 C2B 146.6(9) . . ?
C2A Yb1 C11 165.6(7) . . ?
C2A Yb1 C12 152.9(7) . . ?
C2A Yb1 C13 141.3(7) . . ?
C2A Yb1 C14 142.0(7) . . ?
C2A Yb1 C15 154.5(7) . . ?
C2A Yb1 C1A 31.8(8) . . ?
C3B Yb1 C11 151.9(6) . . ?
C3B Yb1 C12 152.7(7) . . ?
C3B Yb1 C13 121.9(7) . . ?
C3B Yb1 C14 106.9(7) . . ?
C3B Yb1 C15 120.9(6) . . ?
C3B Yb1 C2B 31.7(11) . . ?
C4B Yb1 C11 142.1(12) . . ?
C4B Yb1 C12 123.2(13) . . ?
C4B Yb1 C13 94.3(13) . . ?
C4B Yb1 C14 91.0(12) . . ?
C4B Yb1 C15 118.0(11) . . ?
C4B Yb1 C2B 52.0(16) . . ?
C4B Yb1 C3B 31.3(13) . . ?
P1 Mo1 Mo2 47.25(5) . . ?
P1 Mo1 C27 138.4(3) . . ?
P1 Mo1 C28 104.0(2) . . ?
P1 Mo1 C29 91.1(2) . . ?
C21 Mo1 Mo2 73.4(2) . . ?
C21 Mo1 P1 111.0(2) . . ?
C21 Mo1 C25 137.0(3) . . ?
C21 Mo1 C26 102.6(3) . . ?
C21 Mo1 C27 92.9(3) . . ?
C21 Mo1 C28 117.3(3) . . ?
C21 Mo1 C29 149.3(3) . . ?
C22 Mo1 Mo2 108.50(18) . . ?
C22 Mo1 P1 86.0(2) . . ?
C22 Mo1 C21 82.6(3) . . ?
C22 Mo1 C25 94.7(3) . . ?
C22 Mo1 C26 99.6(3) . . ?
C22 Mo1 C27 132.0(3) . . ?
C22 Mo1 C28 151.2(3) . . ?
C22 Mo1 C29 121.3(3) . . ?
C25 Mo1 Mo2 145.1(2) . . ?
C25 Mo1 P1 111.5(2) . . ?
C25 Mo1 C27 57.7(3) . . ?
C25 Mo1 C28 56.4(3) . . ?
C25 Mo1 C29 34.0(3) . . ?
C26 Mo1 Mo2 150.6(2) . . ?
C26 Mo1 P1 146.4(3) . . ?
C26 Mo1 C25 35.3(3) . . ?
C26 Mo1 C27 34.8(3) . . ?
C26 Mo1 C28 57.4(3) . . ?
C26 Mo1 C29 57.6(3) . . ?
C27 Mo1 Mo2 115.8(3) . . ?
C27 Mo1 C28 34.7(3) . . ?
C27 Mo1 C29 57.2(3) . . ?
C28 Mo1 Mo2 97.7(2) . . ?
C29 Mo1 Mo2 111.5(2) . . ?
C29 Mo1 C28 33.5(3) . . ?
P1 Mo2 Mo1 47.13(4) . . ?
P1 Mo2 C34 108.5(3) . . ?
C23 Mo2 Mo1 71.7(2) . . ?
C23 Mo2 P1 108.9(3) . . ?
C23 Mo2 C30 146.1(4) . . ?
C23 Mo2 C31 140.5(4) . . ?
C23 Mo2 C32 106.5(4) . . ?
C23 Mo2 C33 91.8(3) . . ?
C23 Mo2 C34 112.2(4) . . ?
C24 Mo2 Mo1 109.9(2) . . ?
C24 Mo2 P1 85.6(2) . . ?
C24 Mo2 C23 84.7(3) . . ?
C24 Mo2 C30 124.0(4) . . ?
C24 Mo2 C31 95.5(3) . . ?
C24 Mo2 C32 97.2(3) . . ?
C24 Mo2 C33 128.4(4) . . ?
C24 Mo2 C34 151.6(3) . . ?
C30 Mo2 Mo1 108.8(3) . . ?
C30 Mo2 P1 92.5(2) . . ?
C30 Mo2 C34 34.2(3) . . ?
C31 Mo2 Mo1 142.1(3) . . ?
C31 Mo2 P1 110.6(3) . . ?
C31 Mo2 C30 34.1(3) . . ?
C31 Mo2 C33 57.5(4) . . ?
C31 Mo2 C34 56.8(3) . . ?
C32 Mo2 Mo1 152.4(3) . . ?
C32 Mo2 P1 144.6(3) . . ?
C32 Mo2 C30 56.8(3) . . ?
C32 Mo2 C31 34.1(4) . . ?
C32 Mo2 C33 35.2(4) . . ?
C32 Mo2 C34 56.9(3) . . ?
C33 Mo2 Mo1 117.6(3) . . ?
C33 Mo2 P1 142.4(3) . . ?
C33 Mo2 C30 57.0(3) . . ?
C33 Mo2 C34 33.9(4) . . ?
C34 Mo2 Mo1 97.4(2) . . ?
Mo1 P1 Mo2 85.61(7) . . ?
P1 P1 Mo1 135.23(14) 2_556 . ?
P1 P1 Mo2 134.77(13) 2_556 . ?
C22 O2 Yb1 168.9(5) . . ?
C24 O4 Yb1 152.6(5) 2_556 . ?
C12 C11 Yb1 74.3(4) . . ?
C12 C11 C16 124.6(9) . . ?
C15 C11 Yb1 74.6(4) . . ?
C15 C11 C12 109.5(7) . . ?
C15 C11 C16 125.9(9) . . ?
C16 C11 Yb1 119.1(5) . . ?
C11 C12 Yb1 74.3(5) . . ?
C11 C12 C17 124.4(11) . . ?
C13 C12 Yb1 74.6(5) . . ?
C13 C12 C11 108.1(9) . . ?
C13 C12 C17 127.2(11) . . ?
C17 C12 Yb1 121.6(6) . . ?
C12 C13 Yb1 74.5(5) . . ?
C12 C13 C14 108.4(8) . . ?
C12 C13 C18 125.5(13) . . ?
C14 C13 Yb1 74.8(5) . . ?
C14 C13 C18 125.2(12) . . ?
C18 C13 Yb1 125.3(7) . . ?
C13 C14 Yb1 73.4(4) . . ?
C13 C14 C15 107.0(7) . . ?
C13 C14 C19 127.8(12) . . ?
C15 C14 Yb1 73.4(4) . . ?
C15 C14 C19 124.5(12) . . ?
C19 C14 Yb1 125.8(6) . . ?
C11 C15 Yb1 74.3(4) . . ?
C11 C15 C14 106.9(8) . . ?
C11 C15 C20 125.5(9) . . ?
C14 C15 Yb1 74.7(4) . . ?
C14 C15 C20 127.5(10) . . ?
C20 C15 Yb1 119.8(6) . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
C11 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C17 H17A 109.5 . . ?
C12 C17 H17B 109.5 . . ?
C12 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C13 C18 H18A 109.5 . . ?
C13 C18 H18B 109.5 . . ?
C13 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C14 C19 H19A 109.5 . . ?
C14 C19 H19B 109.5 . . ?
C14 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C15 C20 H20A 109.5 . . ?
C15 C20 H20B 109.5 . . ?
C15 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
O1 C21 Mo1 174.8(7) . . ?
O2 C22 Mo1 176.7(5) . . ?
O3 C23 Mo2 173.5(8) . . ?
O4 C24 Mo2 174.7(6) 2_556 . ?
Mo1 C25 H25 119.6 . . ?
C26 C25 Mo1 71.1(4) . . ?
C26 C25 H25 125.8 . . ?
C29 C25 Mo1 75.3(5) . . ?
C29 C25 H25 125.8 . . ?
C29 C25 C26 108.5(8) . . ?
Mo1 C26 H26 117.4 . . ?
C25 C26 Mo1 73.5(4) . . ?
C25 C26 H26 126.0 . . ?
C27 C26 Mo1 75.1(5) . . ?
C27 C26 C25 108.0(8) . . ?
C27 C26 H26 126.0 . . ?
Mo1 C27 H27 120.8 . . ?
C26 C27 Mo1 70.1(4) . . ?
C26 C27 H27 126.6 . . ?
C26 C27 C28 106.8(9) . . ?
C28 C27 Mo1 74.2(4) . . ?
C28 C27 H27 126.6 . . ?
Mo1 C28 H28 122.2 . . ?
C27 C28 Mo1 71.1(4) . . ?
C27 C28 H28 125.8 . . ?
C29 C28 Mo1 72.6(5) . . ?
C29 C28 C27 108.4(8) . . ?
C29 C28 H28 125.8 . . ?
Mo1 C29 H29 121.3 . . ?
C25 C29 Mo1 70.7(5) . . ?
C25 C29 C28 108.4(8) . . ?
C25 C29 H29 125.8 . . ?
C28 C29 Mo1 73.9(5) . . ?
C28 C29 H29 125.8 . . ?
Mo2 C30 H30 120.6 . . ?
C31 C30 Mo2 71.4(5) . . ?
C31 C30 H30 126.1 . . ?
C31 C30 C34 107.8(9) . . ?
C34 C30 Mo2 73.6(5) . . ?
C34 C30 H30 126.1 . . ?
Mo2 C31 H31 119.2 . . ?
C30 C31 Mo2 74.4(5) . . ?
C30 C31 H31 125.6 . . ?
C32 C31 Mo2 72.5(5) . . ?
C32 C31 C30 108.7(9) . . ?
C32 C31 H31 125.6 . . ?
Mo2 C32 H32 118.6 . . ?
C31 C32 Mo2 73.4(5) . . ?
C31 C32 H32 125.7 . . ?
C31 C32 C33 108.6(9) . . ?
C33 C32 Mo2 74.2(5) . . ?
C33 C32 H32 125.7 . . ?
Mo2 C33 H33 120.6 . . ?
C32 C33 Mo2 70.6(5) . . ?
C32 C33 H33 126.8 . . ?
C34 C33 Mo2 73.8(5) . . ?
C34 C33 C32 106.4(9) . . ?
C34 C33 H33 126.8 . . ?
Mo2 C34 H34 121.5 . . ?
C30 C34 Mo2 72.2(5) . . ?
C30 C34 H34 125.7 . . ?
C33 C34 Mo2 72.3(5) . . ?
C33 C34 C30 108.5(8) . . ?
C33 C34 H34 125.7 . . ?
C2A C1A Yb1 72.6(15) . . ?
C2A C1A C6A 123(2) . . ?
C5A C1A Yb1 75.7(18) . . ?
C5A C1A C2A 110(2) . . ?
C5A C1A C6A 127(2) . . ?
C6A C1A Yb1 117.1(12) . . ?
C1A C2A Yb1 75.6(16) . . ?
C1A C2A C3A 106(2) . . ?
C1A C2A C7A 132(2) . . ?
C3A C2A Yb1 75.0(14) . . ?
C3A C2A C7A 122(2) . . ?
C7A C2A Yb1 118.0(18) . . ?
C2A C3A Yb1 72.0(16) . . ?
C2A C3A C8A 128.1(19) . . ?
C4A C3A Yb1 74.6(10) . . ?
C4A C3A C2A 105.9(19) . . ?
C4A C3A C8A 126.0(18) . . ?
C8A C3A Yb1 118.8(10) . . ?
C3A C4A Yb1 74.0(10) . . ?
C3A C4A C9A 121.5(19) . . ?
C5A C4A Yb1 76(2) . . ?
C5A C4A C3A 111(2) . . ?
C5A C4A C9A 127(2) . . ?
C9A C4A Yb1 126.2(10) . . ?
C1A C5A Yb1 73.0(18) . . ?
C1A C5A C10A 125(3) . . ?
C4A C5A Yb1 73.8(17) . . ?
C4A C5A C1A 107(2) . . ?
C4A C5A C10A 127(3) . . ?
C10A C5A Yb1 128(2) . . ?
C1A C6A H6AA 109.5 . . ?
C1A C6A H6AB 109.5 . . ?
C1A C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C2A C7A H7AA 109.5 . . ?
C2A C7A H7AB 109.5 . . ?
C2A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C3A C8A H8AA 109.5 . . ?
C3A C8A H8AB 109.5 . . ?
C3A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C4A C9A H9AA 109.5 . . ?
C4A C9A H9AB 109.5 . . ?
C4A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C5A C10A H10A 109.5 . . ?
C5A C10A H10B 109.5 . . ?
C5A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C2B C1B Yb1 73(2) . . ?
C2B C1B C6B 127(3) . . ?
C5B C1B Yb1 74.1(14) . . ?
C5B C1B C2B 108(3) . . ?
C5B C1B C6B 125(3) . . ?
C6B C1B Yb1 120.4(13) . . ?
C1B C2B Yb1 74(2) . . ?
C3B C2B Yb1 72(2) . . ?
C3B C2B C1B 105(3) . . ?
C3B C2B C7B 137(3) . . ?
C7B C2B Yb1 117(3) . . ?
C7B C2B C1B 119(3) . . ?
C2B C3B Yb1 76(2) . . ?
C2B C3B C8B 115(3) . . ?
C4B C3B Yb1 74(3) . . ?
C4B C3B C2B 108(3) . . ?
C4B C3B C8B 136(4) . . ?
C8B C3B Yb1 120.6(14) . . ?
C3B C4B Yb1 75(2) . . ?
C3B C4B C9B 118(5) . . ?
C5B C4B Yb1 77(3) . . ?
C5B C4B C3B 112(4) . . ?
C5B C4B C9B 128(4) . . ?
C9B C4B Yb1 131(3) . . ?
C1B C5B Yb1 75.0(14) . . ?
C1B C5B C10B 125(3) . . ?
C4B C5B Yb1 72(2) . . ?
C4B C5B C1B 107(3) . . ?
C4B C5B C10B 126(4) . . ?
C10B C5B Yb1 128.4(16) . . ?
C1B C6B H6BA 109.5 . . ?
C1B C6B H6BB 109.5 . . ?
C1B C6B H6BC 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
C2B C7B H7BA 109.5 . . ?
C2B C7B H7BB 109.5 . . ?
C2B C7B H7BC 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
C3B C8B H8BA 109.5 . . ?
C3B C8B H8BB 109.5 . . ?
C3B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C4B C9B H9BA 109.5 . . ?
C4B C9B H9BB 109.5 . . ?
C4B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C5B C10B H10D 109.5 . . ?
C5B C10B H10E 109.5 . . ?
C5B C10B H10F 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Yb1 C11 C12 C13 -67.5(6) . . . . ?
Yb1 C11 C12 C17 117.9(9) . . . . ?
Yb1 C11 C15 C14 68.2(5) . . . . ?
Yb1 C11 C15 C20 -115.7(8) . . . . ?
Yb1 C12 C13 C14 -67.8(6) . . . . ?
Yb1 C12 C13 C18 122.6(9) . . . . ?
Yb1 C13 C14 C15 -66.3(5) . . . . ?
Yb1 C13 C14 C19 122.8(9) . . . . ?
Yb1 C14 C15 C11 -67.9(5) . . . . ?
Yb1 C14 C15 C20 116.1(8) . . . . ?
Yb1 C1A C2A C3A -69.4(19) . . . . ?
Yb1 C1A C2A C7A 115(3) . . . . ?
Yb1 C1A C5A C4A 66(3) . . . . ?
Yb1 C1A C5A C10A -125(4) . . . . ?
Yb1 C2A C3A C4A -67.5(12) . . . . ?
Yb1 C2A C3A C8A 112.9(18) . . . . ?
Yb1 C3A C4A C5A -67(2) . . . . ?
Yb1 C3A C4A C9A 123.0(13) . . . . ?
Yb1 C4A C5A C1A -66(3) . . . . ?
Yb1 C4A C5A C10A 126(4) . . . . ?
Yb1 C1B C2B C3B -66(3) . . . . ?
Yb1 C1B C2B C7B 112(4) . . . . ?
Yb1 C1B C5B C4B 66(3) . . . . ?
Yb1 C1B C5B C10B -127(2) . . . . ?
Yb1 C2B C3B C4B -67(3) . . . . ?
Yb1 C2B C3B C8B 117.5(19) . . . . ?
Yb1 C3B C4B C5B -69(4) . . . . ?
Yb1 C3B C4B C9B 129(4) . . . . ?
Yb1 C4B C5B C1B -67(2) . . . . ?
Yb1 C4B C5B C10B 125(3) . . . . ?
Mo1 C25 C26 C27 -67.8(5) . . . . ?
Mo1 C25 C29 C28 64.8(5) . . . . ?
Mo1 C26 C27 C28 -65.8(5) . . . . ?
Mo1 C27 C28 C29 -63.4(5) . . . . ?
Mo1 C28 C29 C25 -62.7(5) . . . . ?
Mo2 C30 C31 C32 -64.9(6) . . . . ?
Mo2 C30 C34 C33 63.6(6) . . . . ?
Mo2 C31 C32 C33 -66.4(6) . . . . ?
Mo2 C32 C33 C34 -65.7(6) . . . . ?
Mo2 C33 C34 C30 -63.6(6) . . . . ?
C11 C12 C13 Yb1 67.4(6) . . . . ?
C11 C12 C13 C14 -0.4(9) . . . . ?
C11 C12 C13 C18 -170.1(9) . . . . ?
C12 C11 C15 Yb1 -66.8(5) . . . . ?
C12 C11 C15 C14 1.4(8) . . . . ?
C12 C11 C15 C20 177.5(8) . . . . ?
C12 C13 C14 Yb1 67.6(6) . . . . ?
C12 C13 C14 C15 1.3(9) . . . . ?
C12 C13 C14 C19 -169.7(8) . . . . ?
C13 C14 C15 Yb1 66.2(5) . . . . ?
C13 C14 C15 C11 -1.6(8) . . . . ?
C13 C14 C15 C20 -177.6(8) . . . . ?
C15 C11 C12 Yb1 66.9(5) . . . . ?
C15 C11 C12 C13 -0.6(9) . . . . ?
C15 C11 C12 C17 -175.2(8) . . . . ?
C16 C11 C12 Yb1 -114.8(7) . . . . ?
C16 C11 C12 C13 177.7(7) . . . . ?
C16 C11 C12 C17 3.1(13) . . . . ?
C16 C11 C15 Yb1 115.0(7) . . . . ?
C16 C11 C15 C14 -176.9(7) . . . . ?
C16 C11 C15 C20 -0.8(12) . . . . ?
C17 C12 C13 Yb1 -118.3(9) . . . . ?
C17 C12 C13 C14 174.0(8) . . . . ?
C17 C12 C13 C18 4.3(15) . . . . ?
C18 C13 C14 Yb1 -122.8(9) . . . . ?
C18 C13 C14 C15 171.0(8) . . . . ?
C18 C13 C14 C19 0.0(14) . . . . ?
C19 C14 C15 Yb1 -122.4(9) . . . . ?
C19 C14 C15 C11 169.7(8) . . . . ?
C19 C14 C15 C20 -6.3(13) . . . . ?
C25 C26 C27 Mo1 66.7(5) . . . . ?
C25 C26 C27 C28 1.0(8) . . . . ?
C26 C25 C29 Mo1 -63.9(5) . . . . ?
C26 C25 C29 C28 0.9(9) . . . . ?
C26 C27 C28 Mo1 63.0(5) . . . . ?
C26 C27 C28 C29 -0.4(8) . . . . ?
C27 C28 C29 Mo1 62.4(5) . . . . ?
C27 C28 C29 C25 -0.3(9) . . . . ?
C29 C25 C26 Mo1 66.6(5) . . . . ?
C29 C25 C26 C27 -1.2(8) . . . . ?
C30 C31 C32 Mo2 66.2(6) . . . . ?
C30 C31 C32 C33 -0.2(10) . . . . ?
C31 C30 C34 Mo2 -63.7(6) . . . . ?
C31 C30 C34 C33 -0.1(9) . . . . ?
C31 C32 C33 Mo2 65.9(6) . . . . ?
C31 C32 C33 C34 0.1(10) . . . . ?
C32 C33 C34 Mo2 63.6(6) . . . . ?
C32 C33 C34 C30 0.0(9) . . . . ?
C34 C30 C31 Mo2 65.1(6) . . . . ?
C34 C30 C31 C32 0.2(10) . . . . ?
C1A C2A C3A Yb1 70(2) . . . . ?
C1A C2A C3A C4A 2(3) . . . . ?
C1A C2A C3A C8A -177.3(17) . . . . ?
C2A C1A C5A Yb1 -65(2) . . . . ?
C2A C1A C5A C4A 1(4) . . . . ?
C2A C1A C5A C10A 170(3) . . . . ?
C2A C3A C4A Yb1 65.7(17) . . . . ?
C2A C3A C4A C5A -2(3) . . . . ?
C2A C3A C4A C9A -171.3(18) . . . . ?
C3A C4A C5A Yb1 66.2(15) . . . . ?
C3A C4A C5A C1A 0(4) . . . . ?
C3A C4A C5A C10A -168(3) . . . . ?
C5A C1A C2A Yb1 67(2) . . . . ?
C5A C1A C2A C3A -2(3) . . . . ?
C5A C1A C2A C7A -178(3) . . . . ?
C6A C1A C2A Yb1 -111.4(18) . . . . ?
C6A C1A C2A C3A 179.2(18) . . . . ?
C6A C1A C2A C7A 3(5) . . . . ?
C6A C1A C5A Yb1 113(2) . . . . ?
C6A C1A C5A C4A 180(2) . . . . ?
C6A C1A C5A C10A -12(5) . . . . ?
C7A C2A C3A Yb1 -114(3) . . . . ?
C7A C2A C3A C4A 179(2) . . . . ?
C7A C2A C3A C8A -1(4) . . . . ?
C8A C3A C4A Yb1 -114.7(15) . . . . ?
C8A C3A C4A C5A 178(2) . . . . ?
C8A C3A C4A C9A 8(2) . . . . ?
C9A C4A C5A Yb1 -125(2) . . . . ?
C9A C4A C5A C1A 169.4(17) . . . . ?
C9A C4A C5A C10A 1(5) . . . . ?
C1B C2B C3B Yb1 67(3) . . . . ?
C1B C2B C3B C4B 0(5) . . . . ?
C1B C2B C3B C8B -175(2) . . . . ?
C2B C1B C5B Yb1 -66(2) . . . . ?
C2B C1B C5B C4B 0(4) . . . . ?
C2B C1B C5B C10B 168(3) . . . . ?
C2B C3B C4B Yb1 69(3) . . . . ?
C2B C3B C4B C5B 0(5) . . . . ?
C2B C3B C4B C9B -163(4) . . . . ?
C3B C4B C5B Yb1 67(3) . . . . ?
C3B C4B C5B C1B 0(5) . . . . ?
C3B C4B C5B C10B -168(3) . . . . ?
C5B C1B C2B Yb1 66.4(19) . . . . ?
C5B C1B C2B C3B 0(4) . . . . ?
C5B C1B C2B C7B 179(3) . . . . ?
C6B C1B C2B Yb1 -116(2) . . . . ?
C6B C1B C2B C3B 178(2) . . . . ?
C6B C1B C2B C7B -3(6) . . . . ?
C6B C1B C5B Yb1 116(2) . . . . ?
C6B C1B C5B C4B -178(3) . . . . ?
C6B C1B C5B C10B -10(4) . . . . ?
C7B C2B C3B Yb1 -111(6) . . . . ?
C7B C2B C3B C4B -179(5) . . . . ?
C7B C2B C3B C8B 6(7) . . . . ?
C8B C3B C4B Yb1 -118(4) . . . . ?
C8B C3B C4B C5B 174(3) . . . . ?
C8B C3B C4B C9B 11(7) . . . . ?
C9B C4B C5B Yb1 -132(5) . . . . ?
C9B C4B C5B C1B 160(4) . . . . ?
C9B C4B C5B C10B -7(7) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1402051'
_audit_update_record             
;
2015-05-20 deposited with the CCDC.
2015-09-08 downloaded from the CCDC.
;
_audit_creation_date             2013-10-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2013.09.17 svn.r2790 for OlexSys, GUI svn.r4601)
;

#==============================================================================
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C54 H70 Mo2 O4 P4 Sm2, 2(C7 H8)'
_chemical_formula_sum            'C68 H86 Mo2 O4 P4 Sm2'
_chemical_formula_weight         1583.82
_chemical_melting_point          ?
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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.6185(7)
_cell_length_b                   10.2667(7)
_cell_length_c                   17.5096(13)
_cell_angle_alpha                83.519(6)
_cell_angle_beta                 77.307(6)
_cell_angle_gamma                78.461(6)
_cell_volume                     1648.44(21)
_cell_formula_units_Z            1
_cell_measurement_temperature    100
_cell_measurement_reflns_used    17844
_cell_measurement_theta_min      2.03
_cell_measurement_theta_max      29.71
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.269
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.5901
_exptl_absorpt_correction_T_max  0.8387
_exptl_absorpt_process_details   'STOE X-RED & X-SHAPE'
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_F_000             794
_exptl_crystal_size_max          0.352
_exptl_crystal_size_mid          0.202
_exptl_crystal_size_min          0.071
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1155
_diffrn_reflns_av_unetI/netI     0.0778
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            12256
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.246
_diffrn_reflns_theta_min         2.030
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999

_diffrn_detector                 Pilatus100K
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 5.81
_diffrn_source                   'Mo LFF Sealed Tube'
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_ambient_temperature      100
_diffrn_measurement_method       'rotation method'
_diffrn_measurement_details      
; 771 frames, detector distance = 60 mm
;
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4766
_reflns_number_total             5964
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2005)'
_computing_data_reduction        'STOE X-RED, PLATON (A.L.Spek, 2005)'
_computing_molecular_graphics    
;
Diamond 3,
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material  
;
Microsoft Word,
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement  
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution    
;
SHELX, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         2.832
_refine_diff_density_min         -3.016
_refine_diff_density_rms         0.261
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     372
_refine_ls_number_reflns         5964
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0708
_refine_ls_restrained_S_all      1.064
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.1040P)²+22.2180P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1908
_refine_ls_wR_factor_ref         0.2034
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C22) \\sim Ueq, Uanis(C24) \\sim Ueq: with sigma of 0.01 and sigma for
terminal atoms of 0.02
Uanis(C23) \\sim Ueq, Uanis(C1) \\sim Ueq: with sigma of 0.006 and sigma for
terminal atoms of 0.012
3.a Aromatic/amide H refined with riding coordinates:
 C21(H21), C25(H25), C23(H23), C24(H24), C22(H22), C34(H34), C33(H33),
 C31(H31), C30(H30), C32(H32)
3.b Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C10(H10A,H10B,H10C), C9(H9A,H9B,H9C), C6(H6A,H6B,H6C),
 C8(H8A,H8B,H8C), C20(H20A,H20B,H20C), C19(H19A,H19B,H19C), C18(H18A,H18B,H18C),
  C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C28(H28A,H28B,H28C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Sm1 Sm 0.77336(5) 0.58605(5) 0.22823(3) 0.02243(19) Uani 1 1 d . . . . .
Mo1 Mo 0.85639(9) 0.74540(8) -0.06596(5) 0.0209(2) Uani 1 1 d . . . . .
P2 P 0.8556(3) 0.4979(2) -0.02901(16) 0.0210(5) Uani 1 1 d . . . . .
P1 P 0.9096(3) 0.6051(3) 0.05586(16) 0.0221(5) Uani 1 1 d . . . . .
O2 O 1.1173(8) 0.8665(8) -0.0421(5) 0.0300(17) Uani 1 1 d . . . . .
C1 C 0.4802(10) 0.6339(10) 0.2545(6) 0.023(2) Uani 1 1 d . U . . .
C21 C 0.7114(12) 0.9578(11) -0.0491(7) 0.032(3) Uani 1 1 d . . . . .
H21 H 0.7451 1.0236 -0.0297 0.038 Uiso 1 1 calc R U . . .
C25 C 0.7343(12) 0.9296(12) -0.1286(7) 0.034(3) Uani 1 1 d . . . . .
H25 H 0.7852 0.9752 -0.1710 0.040 Uiso 1 1 calc R U . . .
C23 C 0.6011(10) 0.7829(10) -0.0552(6) 0.023(2) Uani 1 1 d . U . . .
H23 H 0.5490 0.7138 -0.0403 0.028 Uiso 1 1 calc R U . . .
C2 C 0.5155(11) 0.5550(11) 0.3237(6) 0.028(2) Uani 1 1 d . . . . .
C4 C 0.5906(10) 0.4217(11) 0.2207(7) 0.027(2) Uani 1 1 d . . . . .
C24 C 0.6672(11) 0.8206(11) -0.1334(7) 0.030(2) Uani 1 1 d . U . . .
H24 H 0.6665 0.7815 -0.1787 0.036 Uiso 1 1 calc R U . . .
C5 C 0.5251(12) 0.5498(12) 0.1910(7) 0.030(2) Uani 1 1 d . . . . .
C27 C 1.0214(12) 0.8180(10) -0.0498(6) 0.026(2) Uani 1 1 d . . . . .
C22 C 0.6274(11) 0.8663(11) -0.0050(7) 0.031(2) Uani 1 1 d . U . . .
H22 H 0.5948 0.8625 0.0492 0.037 Uiso 1 1 calc R U . . .
C7 C 0.4626(13) 0.5959(13) 0.4054(8) 0.039(3) Uani 1 1 d . . . . .
H7A H 0.5364 0.5630 0.4353 0.059 Uiso 1 1 calc R U . . .
H7B H 0.3771 0.5598 0.4289 0.059 Uiso 1 1 calc R U . . .
H7C H 0.4400 0.6914 0.4046 0.059 Uiso 1 1 calc R U . . .
C3 C 0.5846(11) 0.4260(11) 0.3014(7) 0.031(2) Uani 1 1 d . . . . .
C10 C 0.4923(12) 0.5818(13) 0.1107(7) 0.032(2) Uani 1 1 d . . . . .
H10A H 0.4619 0.6763 0.1023 0.048 Uiso 1 1 calc R U . . .
H10B H 0.4163 0.5370 0.1060 0.048 Uiso 1 1 calc R U . . .
H10C H 0.5777 0.5526 0.0723 0.048 Uiso 1 1 calc R U . . .
C26 C 0.9888(10) 0.6712(10) -0.1524(6) 0.025(2) Uani 1 1 d . . . . .
C15 C 0.9797(13) 0.7366(11) 0.2250(7) 0.031(2) Uani 1 1 d . . . . .
C13 C 0.8876(13) 0.6390(13) 0.3449(7) 0.036(3) Uani 1 1 d . . . . .
C9 C 0.6445(12) 0.3021(12) 0.1741(8) 0.036(3) Uani 1 1 d . . . . .
H9A H 0.6602 0.3299 0.1191 0.054 Uiso 1 1 calc R U . . .
H9B H 0.5740 0.2446 0.1861 0.054 Uiso 1 1 calc R U . . .
H9C H 0.7340 0.2550 0.1871 0.054 Uiso 1 1 calc R U . . .
C14 C 1.0066(12) 0.6250(11) 0.2802(8) 0.033(3) Uani 1 1 d . . . . .
C6 C 0.4008(12) 0.7746(12) 0.2521(7) 0.034(3) Uani 1 1 d . . . . .
H6A H 0.4311 0.8236 0.2872 0.052 Uiso 1 1 calc R U . . .
H6B H 0.2985 0.7757 0.2680 0.052 Uiso 1 1 calc R U . . .
H6C H 0.4218 0.8150 0.1997 0.052 Uiso 1 1 calc R U . . .
C11 C 0.8450(13) 0.8143(11) 0.2560(7) 0.033(3) Uani 1 1 d . . . . .
C8 C 0.6338(13) 0.3105(12) 0.3566(8) 0.040(3) Uani 1 1 d . . . . .
H8A H 0.7284 0.2652 0.3333 0.060 Uiso 1 1 calc R U . . .
H8B H 0.5668 0.2497 0.3662 0.060 Uiso 1 1 calc R U . . .
H8C H 0.6373 0.3432 0.4052 0.060 Uiso 1 1 calc R U . . .
C20 C 1.0841(16) 0.7724(15) 0.1511(8) 0.046(3) Uani 1 1 d . . . . .
H20A H 1.1430 0.6924 0.1300 0.068 Uiso 1 1 calc R U . . .
H20B H 1.1449 0.8275 0.1632 0.068 Uiso 1 1 calc R U . . .
H20C H 1.0305 0.8199 0.1131 0.068 Uiso 1 1 calc R U . . .
C12 C 0.7910(12) 0.7583(12) 0.3302(7) 0.034(3) Uani 1 1 d . . . . .
O1 O 1.0684(8) 0.6242(7) -0.2102(4) 0.0265(16) Uani 1 1 d . . . . .
C19 C 1.1411(13) 0.5210(13) 0.2703(10) 0.049(4) Uani 1 1 d . . . . .
H19A H 1.1182 0.4373 0.2947 0.073 Uiso 1 1 calc R U . . .
H19B H 1.2110 0.5467 0.2944 0.073 Uiso 1 1 calc R U . . .
H19C H 1.1805 0.5122 0.2154 0.073 Uiso 1 1 calc R U . . .
C18 C 0.8764(17) 0.5483(18) 0.4193(9) 0.057(4) Uani 1 1 d . . . . .
H18A H 0.7807 0.5690 0.4508 0.085 Uiso 1 1 calc R U . . .
H18B H 0.9462 0.5610 0.4481 0.085 Uiso 1 1 calc R U . . .
H18C H 0.8952 0.4572 0.4062 0.085 Uiso 1 1 calc R U . . .
C16 C 0.782(2) 0.9434(14) 0.2199(10) 0.060(4) Uani 1 1 d . . . . .
H16A H 0.7835 0.9345 0.1657 0.090 Uiso 1 1 calc R U . . .
H16B H 0.8371 1.0097 0.2237 0.090 Uiso 1 1 calc R U . . .
H16C H 0.6834 0.9699 0.2470 0.090 Uiso 1 1 calc R U . . .
C17 C 0.6659(15) 0.8276(18) 0.3908(10) 0.059(4) Uani 1 1 d . . . . .
H17A H 0.5858 0.8657 0.3661 0.089 Uiso 1 1 calc R U . . .
H17B H 0.6972 0.8967 0.4117 0.089 Uiso 1 1 calc R U . . .
H17C H 0.6362 0.7637 0.4326 0.089 Uiso 1 1 calc R U . . .
C29 C 0.1348(14) 0.9258(13) 0.4223(7) 0.039(3) Uani 1 1 d . . . . .
C34 C 0.2480(12) 0.9574(12) 0.4470(7) 0.033(3) Uani 1 1 d . . . . .
H34 H 0.2863 0.9013 0.4858 0.039 Uiso 1 1 calc R U . . .
C33 C 0.3100(14) 1.0704(13) 0.4168(8) 0.041(3) Uani 1 1 d . . . . .
H33 H 0.3882 1.0878 0.4347 0.049 Uiso 1 1 calc R U . . .
C31 C 0.1367(14) 1.1241(14) 0.3346(8) 0.044(3) Uani 1 1 d . . . . .
H31 H 0.0961 1.1812 0.2970 0.053 Uiso 1 1 calc R U . . .
C28 C 0.0763(14) 0.8026(14) 0.4538(9) 0.047(3) Uani 1 1 d . . . . .
H28A H 0.1359 0.7504 0.4877 0.070 Uiso 1 1 calc R U . . .
H28B H 0.0761 0.7516 0.4112 0.070 Uiso 1 1 calc R U . . .
H28C H -0.0209 0.8263 0.4830 0.070 Uiso 1 1 calc R U . . .
C30 C 0.0808(13) 1.0101(14) 0.3642(8) 0.043(3) Uani 1 1 d . . . . .
H30 H 0.0057 0.9901 0.3446 0.052 Uiso 1 1 calc R U . . .
C32 C 0.2524(17) 1.1545(15) 0.3603(8) 0.051(3) Uani 1 1 d . . . . .
H32 H 0.2903 1.2305 0.3396 0.061 Uiso 1 1 calc R 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
Sm1 P1 3.016(3) . ?
Sm1 C1 2.708(9) . ?
Sm1 C2 2.724(11) . ?
Sm1 C4 2.701(10) . ?
Sm1 C5 2.713(11) . ?
Sm1 C3 2.708(11) . ?
Sm1 C15 2.736(11) . ?
Sm1 C13 2.674(11) . ?
Sm1 C14 2.712(10) . ?
Sm1 C11 2.694(11) . ?
Sm1 C12 2.704(11) . ?
Sm1 O1 2.388(7) 2_765 ?
Mo1 P2 2.551(3) . ?
Mo1 P1 2.525(3) . ?
Mo1 C21 2.353(11) . ?
Mo1 C25 2.317(11) . ?
Mo1 C23 2.376(9) . ?
Mo1 C24 2.341(10) . ?
Mo1 C27 1.968(11) . ?
Mo1 C22 2.388(11) . ?
Mo1 C26 1.875(12) . ?
P2 P1 2.265(3) 2_765 ?
P2 P1 2.151(4) . ?
P1 P2 2.265(3) 2_765 ?
O2 C27 1.171(13) . ?
C1 C2 1.446(14) . ?
C1 C5 1.422(16) . ?
C1 C6 1.494(15) . ?
C21 C25 1.415(18) . ?
C21 C22 1.414(17) . ?
C25 C24 1.417(17) . ?
C23 C24 1.423(16) . ?
C23 C22 1.388(16) . ?
C2 C7 1.487(17) . ?
C2 C3 1.414(17) . ?
C4 C5 1.434(16) . ?
C4 C3 1.407(17) . ?
C4 C9 1.493(16) . ?
C5 C10 1.494(16) . ?
C3 C8 1.510(15) . ?
C26 O1 1.211(13) . ?
C15 C14 1.433(16) . ?
C15 C11 1.409(17) . ?
C15 C20 1.513(17) . ?
C13 C14 1.419(18) . ?
C13 C12 1.416(18) . ?
C13 C18 1.511(17) . ?
C14 C19 1.495(16) . ?
C11 C12 1.395(18) . ?
C11 C16 1.477(18) . ?
C12 C17 1.532(17) . ?
O1 Sm1 2.389(7) 2_765 ?
C29 C34 1.363(18) . ?
C29 C28 1.487(19) . ?
C29 C30 1.382(19) . ?
C34 C33 1.408(18) . ?
C33 C32 1.374(19) . ?
C31 C30 1.39(2) . ?
C31 C32 1.39(2) . ?

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 Sm1 P1 112.5(2) . . ?
C1 Sm1 C2 30.9(3) . . ?
C1 Sm1 C5 30.4(3) . . ?
C1 Sm1 C3 50.6(3) . . ?
C1 Sm1 C15 134.9(3) . . ?
C1 Sm1 C14 144.5(4) . . ?
C2 Sm1 P1 139.7(2) . . ?
C2 Sm1 C15 135.8(4) . . ?
C4 Sm1 P1 97.4(3) . . ?
C4 Sm1 C1 50.5(3) . . ?
C4 Sm1 C2 49.9(3) . . ?
C4 Sm1 C5 30.7(3) . . ?
C4 Sm1 C3 30.1(4) . . ?
C4 Sm1 C15 174.0(3) . . ?
C4 Sm1 C14 148.3(3) . . ?
C4 Sm1 C12 136.1(4) . . ?
C5 Sm1 P1 89.4(3) . . ?
C5 Sm1 C2 50.3(3) . . ?
C5 Sm1 C15 151.6(3) . . ?
C3 Sm1 P1 127.0(3) . . ?
C3 Sm1 C2 30.2(3) . . ?
C3 Sm1 C5 50.4(3) . . ?
C3 Sm1 C15 153.2(3) . . ?
C3 Sm1 C14 125.7(3) . . ?
C15 Sm1 P1 78.1(2) . . ?
C13 Sm1 P1 125.8(3) . . ?
C13 Sm1 C1 115.4(4) . . ?
C13 Sm1 C2 94.0(3) . . ?
C13 Sm1 C4 132.7(4) . . ?
C13 Sm1 C5 143.8(4) . . ?
C13 Sm1 C3 103.1(4) . . ?
C13 Sm1 C15 50.1(3) . . ?
C13 Sm1 C14 30.5(4) . . ?
C13 Sm1 C11 50.2(4) . . ?
C13 Sm1 C12 30.5(4) . . ?
C14 Sm1 P1 96.1(3) . . ?
C14 Sm1 C2 124.1(4) . . ?
C14 Sm1 C5 174.3(4) . . ?
C14 Sm1 C15 30.5(3) . . ?
C11 Sm1 P1 94.0(3) . . ?
C11 Sm1 C1 105.2(3) . . ?
C11 Sm1 C2 109.4(4) . . ?
C11 Sm1 C4 155.6(3) . . ?
C11 Sm1 C5 128.5(3) . . ?
C11 Sm1 C3 136.7(4) . . ?
C11 Sm1 C15 30.1(4) . . ?
C11 Sm1 C14 50.3(3) . . ?
C11 Sm1 C12 30.0(4) . . ?
C12 Sm1 P1 123.6(3) . . ?
C12 Sm1 C1 95.2(3) . . ?
C12 Sm1 C2 86.3(4) . . ?
C12 Sm1 C5 125.4(4) . . ?
C12 Sm1 C3 108.8(4) . . ?
C12 Sm1 C15 49.5(4) . . ?
C12 Sm1 C14 50.2(4) . . ?
O1 Sm1 P1 76.77(19) 2_765 . ?
O1 Sm1 C1 127.2(3) 2_765 . ?
O1 Sm1 C2 110.8(3) 2_765 . ?
O1 Sm1 C4 77.2(3) 2_765 . ?
O1 Sm1 C5 104.2(3) 2_765 . ?
O1 Sm1 C3 81.4(3) 2_765 . ?
O1 Sm1 C15 97.8(3) 2_765 . ?
O1 Sm1 C13 93.3(3) 2_765 . ?
O1 Sm1 C14 78.2(3) 2_765 . ?
O1 Sm1 C11 126.6(3) 2_765 . ?
O1 Sm1 C12 123.6(3) 2_765 . ?
P1 Mo1 P2 50.14(9) . . ?
C21 Mo1 P2 142.4(3) . . ?
C21 Mo1 P1 117.5(3) . . ?
C21 Mo1 C23 57.8(4) . . ?
C21 Mo1 C22 34.7(4) . . ?
C25 Mo1 P2 141.5(3) . . ?
C25 Mo1 P1 152.1(3) . . ?
C25 Mo1 C21 35.3(4) . . ?
C25 Mo1 C23 57.9(4) . . ?
C25 Mo1 C24 35.4(4) . . ?
C25 Mo1 C22 57.6(4) . . ?
C23 Mo1 P2 89.7(3) . . ?
C23 Mo1 P1 106.8(3) . . ?
C23 Mo1 C22 33.9(4) . . ?
C24 Mo1 P2 106.0(3) . . ?
C24 Mo1 P1 140.6(3) . . ?
C24 Mo1 C21 58.9(4) . . ?
C24 Mo1 C23 35.1(4) . . ?
C24 Mo1 C22 57.7(4) . . ?
C27 Mo1 P2 117.7(3) . . ?
C27 Mo1 P1 79.9(3) . . ?
C27 Mo1 C21 88.9(4) . . ?
C27 Mo1 C25 100.4(4) . . ?
C27 Mo1 C23 145.6(4) . . ?
C27 Mo1 C24 135.3(4) . . ?
C27 Mo1 C22 113.0(4) . . ?
C22 Mo1 P2 107.8(3) . . ?
C22 Mo1 P1 96.3(3) . . ?
C26 Mo1 P2 79.6(3) . . ?
C26 Mo1 P1 107.6(3) . . ?
C26 Mo1 C21 132.3(4) . . ?
C26 Mo1 C25 100.1(4) . . ?
C26 Mo1 C23 123.3(4) . . ?
C26 Mo1 C24 95.2(4) . . ?
C26 Mo1 C27 84.2(4) . . ?
C26 Mo1 C22 152.9(4) . . ?
P1 P2 Mo1 106.08(12) 2_765 . ?
P1 P2 Mo1 64.31(10) . . ?
P1 P2 P1 88.29(13) . 2_765 ?
Mo1 P1 Sm1 137.26(10) . . ?
P2 P1 Sm1 113.28(12) 2_765 . ?
P2 P1 Sm1 123.06(13) . . ?
P2 P1 Mo1 107.76(13) 2_765 . ?
P2 P1 Mo1 65.56(10) . . ?
P2 P1 P2 91.71(13) . 2_765 ?
C2 C1 Sm1 75.2(6) . . ?
C2 C1 C6 125.8(10) . . ?
C5 C1 Sm1 75.0(6) . . ?
C5 C1 C2 107.4(9) . . ?
C5 C1 C6 126.7(10) . . ?
C6 C1 Sm1 119.2(7) . . ?
C25 C21 Mo1 71.0(6) . . ?
C22 C21 Mo1 74.0(6) . . ?
C22 C21 C25 106.5(10) . . ?
C21 C25 Mo1 73.7(6) . . ?
C21 C25 C24 109.2(11) . . ?
C24 C25 Mo1 73.2(6) . . ?
C24 C23 Mo1 71.1(5) . . ?
C22 C23 Mo1 73.5(6) . . ?
C22 C23 C24 108.6(10) . . ?
C1 C2 Sm1 73.9(6) . . ?
C1 C2 C7 124.9(10) . . ?
C7 C2 Sm1 126.4(8) . . ?
C3 C2 Sm1 74.3(6) . . ?
C3 C2 C1 108.0(10) . . ?
C3 C2 C7 126.2(10) . . ?
C5 C4 Sm1 75.1(6) . . ?
C5 C4 C9 124.8(11) . . ?
C3 C4 Sm1 75.2(6) . . ?
C3 C4 C5 108.6(10) . . ?
C3 C4 C9 126.5(10) . . ?
C9 C4 Sm1 119.7(7) . . ?
C25 C24 Mo1 71.4(6) . . ?
C25 C24 C23 106.4(10) . . ?
C23 C24 Mo1 73.8(6) . . ?
C1 C5 Sm1 74.6(6) . . ?
C1 C5 C4 107.6(10) . . ?
C1 C5 C10 126.5(10) . . ?
C4 C5 Sm1 74.2(6) . . ?
C4 C5 C10 125.4(11) . . ?
C10 C5 Sm1 123.4(7) . . ?
O2 C27 Mo1 176.9(9) . . ?
C21 C22 Mo1 71.3(6) . . ?
C23 C22 Mo1 72.6(6) . . ?
C23 C22 C21 109.2(11) . . ?
C2 C3 Sm1 75.5(6) . . ?
C2 C3 C8 125.3(11) . . ?
C4 C3 Sm1 74.6(6) . . ?
C4 C3 C2 108.4(9) . . ?
C4 C3 C8 126.2(11) . . ?
C8 C3 Sm1 119.3(7) . . ?
O1 C26 Mo1 176.6(8) . . ?
C14 C15 Sm1 73.8(6) . . ?
C14 C15 C20 126.1(12) . . ?
C11 C15 Sm1 73.3(6) . . ?
C11 C15 C14 107.7(10) . . ?
C11 C15 C20 125.9(11) . . ?
C20 C15 Sm1 123.5(8) . . ?
C14 C13 Sm1 76.2(7) . . ?
C14 C13 C18 124.8(12) . . ?
C12 C13 Sm1 75.9(6) . . ?
C12 C13 C14 108.2(10) . . ?
C12 C13 C18 126.8(13) . . ?
C18 C13 Sm1 118.9(8) . . ?
C15 C14 Sm1 75.7(6) . . ?
C15 C14 C19 124.4(12) . . ?
C13 C14 Sm1 73.2(6) . . ?
C13 C14 C15 107.0(10) . . ?
C13 C14 C19 128.6(12) . . ?
C19 C14 Sm1 119.5(8) . . ?
C15 C11 Sm1 76.7(6) . . ?
C15 C11 C16 125.1(13) . . ?
C12 C11 Sm1 75.4(6) . . ?
C12 C11 C15 108.8(10) . . ?
C12 C11 C16 125.7(13) . . ?
C16 C11 Sm1 120.5(8) . . ?
C13 C12 Sm1 73.6(7) . . ?
C13 C12 C17 125.8(13) . . ?
C11 C12 Sm1 74.6(6) . . ?
C11 C12 C13 108.2(10) . . ?
C11 C12 C17 125.1(12) . . ?
C17 C12 Sm1 126.6(8) . . ?
C26 O1 Sm1 131.7(7) . 2_765 ?
C34 C29 C28 121.5(12) . . ?
C34 C29 C30 117.1(12) . . ?
C30 C29 C28 121.4(13) . . ?
C29 C34 C33 123.4(11) . . ?
C32 C33 C34 118.5(13) . . ?
C30 C31 C32 121.1(12) . . ?
C29 C30 C31 121.0(12) . . ?
C33 C32 C31 118.9(14) . . ?

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1402052'
_audit_update_record             
;
2015-05-20 deposited with the CCDC.
2015-09-08 downloaded from the CCDC.
;
_audit_creation_date             2015-04-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;

#==============================================================================

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C81 H105 Mo3 O6 P5 Sm3'
_chemical_formula_sum            'C81 H105 Mo3 O6 P5 Sm3'
_chemical_formula_weight         2068.36
_chemical_melting_point          ?
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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_H-M_alt        'P 1 21/m 1'
_space_group_name_Hall           '-P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'

_cell_length_a                   10.130(2)
_cell_length_b                   25.686(5)
_cell_length_c                   15.724(3)
_cell_angle_alpha                90
_cell_angle_beta                 96.36(3)
_cell_angle_gamma                90
_cell_volume                     4066.3(14)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    100
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.727
_exptl_absorpt_correction_T_max  0.9407
_exptl_absorpt_correction_T_min  0.8569
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED, X-SHAPE & LANA'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.689
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2052
_exptl_crystal_size_max          0.069
_exptl_crystal_size_mid          0.062
_exptl_crystal_size_min          0.051
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.2911
_diffrn_reflns_av_unetI/netI     0.1896
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            33852
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.198
_diffrn_reflns_theta_min         1.303
_diffrn_ambient_temperature      100
_diffrn_detector                 'CMOS pixel detector'
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'Dectris Pilatus 100k'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    .
_diffrn_radiation_monochromator  'single reflection optic'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo LFF Sealed Tube'
_diffrn_source_type              'Xenocs Genix3D microfocus'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3627
_reflns_number_total             7394
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2009)'
_computing_data_reduction        'STOE X-RED & LANA, PLATON (A.L.Spek, 2009)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond 2/3, Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'MS Word, Olex2 (Dolomanov et al., 2009)'
_refine_diff_density_max         3.711
_refine_diff_density_min         -2.082
_refine_diff_density_rms         0.266
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         7394
_refine_ls_number_restraints     398
_refine_ls_R_factor_all          0.1889
_refine_ls_R_factor_gt           0.1092
_refine_ls_restrained_S_all      0.959
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1535P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2500
_refine_ls_wR_factor_ref         0.2946
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C13B-C19B
 2.6 with sigma of 0.02
 C15B-C19B
 2.6 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C1A \\sim C2A \\sim C3A \\sim C4A \\sim C5A \\sim C6A \\sim C7A \\sim C8A \\sim
C9A \\sim C10A: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02
C1B \\sim C2B \\sim C3B \\sim C4B \\sim C5B \\sim C6B \\sim C7B \\sim C8B \\sim
C9B \\sim C10B: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02
C11A \\sim C12A \\sim C13A \\sim C14A \\sim C15A \\sim C16A \\sim C17A \\sim
C18A \\sim C19A \\sim C20A: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C11B \\sim C12B \\sim C13B \\sim C14B \\sim C15B \\sim C16B \\sim C17B \\sim
C18B \\sim C19B \\sim C20B: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C25 \\sim C29 \\sim C28 \\sim C27 \\sim C26: within 1.7A with sigma of 0.01 and
sigma for terminal atoms of 0.02
C32 \\sim C33 \\sim C34 \\sim C35 \\sim C36 \\sim C37 \\sim C38 \\sim C39 \\sim
C40 \\sim C41: within 1.7A with sigma of 0.01 and sigma for terminal atoms of
0.02
C44 \\sim C43 \\sim C42 \\sim C47 \\sim C46 \\sim C45: within 1.7A with sigma
of 0.01 and sigma for terminal atoms of 0.02
Uanis(C6A) \\sim Ueq, Uanis(C9B) \\sim Ueq, Uanis(C18A) \\sim Ueq, Uanis(C19B)
\\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C47) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(C30B) = Uanis(C30A)
4. Others
 Fixed Sof: P1(0.5) P2(0.5) P3(0.5) P4(0.5) P5(0.5) O1A(0.5) O1B(0.5) O2B(0.5)
 O2A(0.5) H45A(0.5) H45B(0.5) H45C(0.5) C5A(0.5) C1A(0.5) C2A(0.5) C3A(0.5)
 C4A(0.5) C6A(0.5) H6AA(0.5) H6AB(0.5) H6AC(0.5) C7A(0.5) H7AA(0.5) H7AB(0.5)
 H7AC(0.5) C8A(0.5) H8AA(0.5) H8AB(0.5) H8AC(0.5) C9A(0.5) H9AA(0.5) H9AB(0.5)
 H9AC(0.5) C10A(0.5) H10A(0.5) H10B(0.5) H10C(0.5) C12A(0.5) C13A(0.5)
 C14A(0.5) C15A(0.5) C11A(0.5) C16A(0.5) H16A(0.5) H16B(0.5) H16C(0.5)
 C17A(0.5) H17A(0.5) H17B(0.5) H17C(0.5) C18A(0.5) H18A(0.5) H18B(0.5)
 H18C(0.5) C19A(0.5) H19A(0.5) H19B(0.5) H19C(0.5) C20A(0.5) H20A(0.5)
 H20B(0.5) H20C(0.5) C11B(0.5) C12B(0.5) C13B(0.5) C14B(0.5) C15B(0.5)
 C16B(0.5) H16D(0.5) H16E(0.5) H16F(0.5) C17B(0.5) H17D(0.5) H17E(0.5)
 H17F(0.5) C18B(0.5) H18D(0.5) H18E(0.5) H18F(0.5) C19B(0.5) H19D(0.5)
 H19E(0.5) H19F(0.5) C20B(0.5) H20D(0.5) H20E(0.5) H20F(0.5) C5B(0.5) C1B(0.5)
 C2B(0.5) C3B(0.5) C4B(0.5) C10B(0.5) H10D(0.5) H10E(0.5) H10F(0.5) C6B(0.5)
 H6BA(0.5) H6BB(0.5) H6BC(0.5) C7B(0.5) H7BA(0.5) H7BB(0.5) H7BC(0.5) C8B(0.5)
 H8BA(0.5) H8BB(0.5) H8BC(0.5) C9B(0.5) H9BA(0.5) H9BB(0.5) H9BC(0.5) C30B(0.5)
 C30A(0.5) C33(0.5) C34(0.5) C35(0.5) C36(0.5) C32(0.5) C38(0.5) H38A(0.5)
 H38B(0.5) H38C(0.5) C39(0.5) H39A(0.5) H39B(0.5) H39C(0.5) C40(0.5) H40A(0.5)
 H40B(0.5) H40C(0.5) C41(0.5) H41A(0.5) H41B(0.5) H41C(0.5) C37(0.5) H37A(0.5)
 H37B(0.5) H37C(0.5)
5.a Ternary CH refined with riding coordinates:
 C22(H22), C23(H23), C24(H24)
5.b Aromatic/amide H refined with riding coordinates:
 C25(H25), C26(H26), C27(H27), C28(H28), C29(H29)
5.c Fitted pentagon refined as free rotating group:
 C5A(C1A,C2A,C3A,C4A), C12A(C13A,C14A,C15A,C11A), C11B(C12B,C13B,C14B,C15B),
 C5B(C1B,C2B,C3B,C4B)
5.d Cp* refined as free rotating group:
 C33(C34,C35,C36,C32,C38,C39,C40,C41,C37)
5.e Idealised Me refined as rotating group:
 C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C6A(H6AA,H6AB,
 H6AC), C7A(H7AA,H7AB,H7AC), C8A(H8AA,H8AB,H8AC), C9A(H9AA,H9AB,H9AC),
 C10A(H10A,H10B,H10C), C16A(H16A,H16B,H16C), C17A(H17A,H17B,H17C), C18A(H18A,
 H18B,H18C), C19A(H19A,H19B,H19C), C20A(H20A,H20B,H20C), C16B(H16D,H16E,H16F),
 C17B(H17D,H17E,H17F), C18B(H18D,H18E,H18F), C19B(H19D,H19E,H19F), C20B(H20D,
 H20E,H20F), C10B(H10D,H10E,H10F), C6B(H6BA,H6BB,H6BC), C7B(H7BA,H7BB,H7BC),
 C8B(H8BA,H8BB,H8BC), C9B(H9BA,H9BB,H9BC), C38(H38A,H38B,H38C), C39(H39A,H39B,
 H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C37(H37A,H37B,H37C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Sm1 Sm 0.25194(9) 0.41770(5) -0.28393(8) 0.0505(4) Uani 1 1 d . . . . .
Sm2 Sm 0.29325(13) 0.2500 0.20429(9) 0.0429(4) Uani 1 2 d S T P D .
Mo1 Mo -0.0201(2) 0.2500 -0.39077(17) 0.0496(7) Uani 1 2 d S T P A .
Mo2 Mo -0.00638(15) 0.35132(9) -0.04237(12) 0.0539(6) Uani 1 1 d . . . . .
P1 P -0.1130(9) 0.2363(4) -0.2478(6) 0.043(5) Uani 0.5 1 d . . . A -1
P2 P -0.0846(10) 0.3157(5) -0.2784(8) 0.052(3) Uani 0.5 1 d . . . A -1
P3 P 0.0824(9) 0.3492(5) -0.1885(7) 0.045(3) Uani 0.5 1 d . . . A -1
P4 P 0.1516(9) 0.2904(5) -0.0993(7) 0.047(3) Uani 0.5 1 d . . . A -1
P5 P 0.0443(9) 0.2188(5) -0.1435(7) 0.046(3) Uani 0.5 1 d . . . A -1
O2 O 0.2007(13) 0.3132(7) 0.1025(9) 0.057(4) Uani 1 1 d . . . . .
O1A O 0.172(3) 0.3361(13) -0.331(2) 0.054(8) Uiso 0.5 1 d . . . B 1
O1B O 0.209(3) 0.3353(10) -0.3716(19) 0.037(6) Uiso 0.5 1 d . . . B 2
O2B O 0.182(2) 0.4121(13) -0.1422(19) 0.057(8) Uani 0.5 1 d . . . A -2
O2A O 0.161(3) 0.4571(17) -0.016(2) 0.080(11) Uani 0.5 1 d . . . A -1
C21 C 0.113(2) 0.3017(10) -0.3655(18) 0.067(7) Uani 1 1 d . . . . .
C22 C -0.0758(19) 0.2783(13) -0.5309(18) 0.082(9) Uani 1 1 d . . . . .
H22 H -0.0220 0.3016 -0.5646 0.098 Uiso 1 1 calc R . . B .
C23 C -0.179(2) 0.2927(12) -0.4865(19) 0.073(8) Uani 1 1 d . . . . .
H23 H -0.2090 0.3294 -0.4798 0.087 Uiso 1 1 calc R . . A .
C24 C -0.241(3) 0.2500 -0.4592(19) 0.065(11) Uani 1 2 d S T P A .
H24 H -0.3237 0.2500 -0.4299 0.078 Uiso 1 2 calc RS T P . .
C25 C -0.168(2) 0.3785(12) 0.0397(19) 0.071(5) Uani 1 1 d . U . . .
H25 H -0.1439 0.3918 0.0956 0.085 Uiso 1 1 calc R . . . .
C26 C -0.181(2) 0.4064(13) -0.0353(19) 0.075(5) Uani 1 1 d . U . . .
H26 H -0.1660 0.4428 -0.0385 0.089 Uiso 1 1 calc R . . . .
C27 C -0.217(2) 0.3767(13) -0.103(2) 0.075(5) Uani 1 1 d . U . . .
H27 H -0.2325 0.3881 -0.1606 0.090 Uiso 1 1 calc R . . . .
C28 C -0.229(2) 0.3261(13) -0.0741(19) 0.074(5) Uani 1 1 d . U . . .
H28 H -0.2534 0.2964 -0.1085 0.089 Uiso 1 1 calc R . . . .
C29 C -0.198(2) 0.3269(13) 0.0179(19) 0.073(5) Uani 1 1 d . U . . .
H29 H -0.1978 0.2981 0.0558 0.088 Uiso 1 1 calc R . . . .
C31 C 0.1232(16) 0.3276(9) 0.0465(14) 0.049(6) Uani 1 1 d . . . . .
C42 C 0.507(3) 0.2500 0.114(2) 0.056(5) Uani 1 2 d S TU P D .
C43 C 0.5230(19) 0.2928(10) 0.1710(16) 0.056(4) Uani 1 1 d . U . . .
C44 C 0.5463(19) 0.2763(10) 0.2574(15) 0.056(4) Uani 1 1 d . U . . .
C45 C 0.476(3) 0.2500 0.0223(18) 0.050(6) Uani 1 2 d S TU P . .
H45A H 0.3982 0.2280 0.0065 0.076 Uiso 0.5 1 calc GR . . C -1
H45B H 0.5521 0.2363 -0.0043 0.076 Uiso 0.5 1 calc GR . . C -1
H45C H 0.4571 0.2856 0.0023 0.076 Uiso 0.5 1 calc GR . . C -1
C46 C 0.515(2) 0.3498(10) 0.1436(18) 0.065(6) Uani 1 1 d . U . . .
H46A H 0.4573 0.3530 0.0894 0.098 Uiso 1 1 calc GR . . . .
H46B H 0.6038 0.3627 0.1362 0.098 Uiso 1 1 calc GR . . . .
H46C H 0.4775 0.3705 0.1877 0.098 Uiso 1 1 calc GR . . . .
C47 C 0.591(2) 0.3108(12) 0.3323(17) 0.069(6) Uani 1 1 d . U . . .
H47A H 0.5892 0.2911 0.3856 0.104 Uiso 1 1 calc GR . . . .
H47B H 0.5302 0.3407 0.3326 0.104 Uiso 1 1 calc GR . . . .
H47C H 0.6809 0.3232 0.3277 0.104 Uiso 1 1 calc GR . . . .
C5A C 0.029(3) 0.4710(17) -0.316(2) 0.061(6) Uani 0.5 1 d . U . B 1
C1A C 0.047(3) 0.4484(13) -0.396(2) 0.057(6) Uani 0.5 1 d G U . B 1
C2A C 0.158(3) 0.4727(16) -0.4271(18) 0.055(6) Uani 0.5 1 d G U . B 1
C3A C 0.209(3) 0.5103(13) -0.366(2) 0.059(6) Uani 0.5 1 d G U . B 1
C4A C 0.129(4) 0.5093(15) -0.297(2) 0.062(6) Uani 0.5 1 d G U . B 1
C6A C -0.044(4) 0.4118(18) -0.448(3) 0.053(8) Uani 0.5 1 d . U . B 1
H6AA H 0.0035 0.3953 -0.4915 0.079 Uiso 0.5 1 calc GR . . B 1
H6AB H -0.1207 0.4310 -0.4751 0.079 Uiso 0.5 1 calc GR . . B 1
H6AC H -0.0743 0.3850 -0.4099 0.079 Uiso 0.5 1 calc GR . . B 1
C7A C 0.215(5) 0.464(2) -0.511(3) 0.064(9) Uani 0.5 1 d . U . B 1
H7AA H 0.2017 0.4280 -0.5287 0.096 Uiso 0.5 1 calc GR . . B 1
H7AB H 0.3108 0.4719 -0.5029 0.096 Uiso 0.5 1 calc GR . . B 1
H7AC H 0.1711 0.4875 -0.5543 0.096 Uiso 0.5 1 calc GR . . B 1
C8A C 0.317(4) 0.552(2) -0.379(4) 0.066(9) Uani 0.5 1 d . U . B 1
H8AA H 0.3863 0.5364 -0.4094 0.099 Uiso 0.5 1 calc GR . . B 1
H8AB H 0.3565 0.5648 -0.3229 0.099 Uiso 0.5 1 calc GR . . B 1
H8AC H 0.2761 0.5812 -0.4122 0.099 Uiso 0.5 1 calc GR . . B 1
C9A C 0.129(6) 0.537(2) -0.217(4) 0.081(10) Uani 0.5 1 d . U . B 1
H9AA H 0.0373 0.5412 -0.2040 0.121 Uiso 0.5 1 calc GR . . B 1
H9AB H 0.1709 0.5707 -0.2213 0.121 Uiso 0.5 1 calc GR . . B 1
H9AC H 0.1787 0.5163 -0.1713 0.121 Uiso 0.5 1 calc GR . . B 1
C10A C -0.082(4) 0.463(2) -0.267(4) 0.065(9) Uani 0.5 1 d . U . B 1
H10A H -0.1316 0.4320 -0.2885 0.097 Uiso 0.5 1 calc GR . . B 1
H10B H -0.1402 0.4933 -0.2725 0.097 Uiso 0.5 1 calc GR . . B 1
H10C H -0.0486 0.4577 -0.2066 0.097 Uiso 0.5 1 calc GR . . B 1
C12A C 0.460(3) 0.4045(14) -0.1670(14) 0.052(5) Uani 0.5 1 d . U . B 1
C13A C 0.482(4) 0.4506(10) -0.213(2) 0.055(6) Uani 0.5 1 d G U . B 1
C14A C 0.510(4) 0.4360(13) -0.2963(18) 0.057(6) Uani 0.5 1 d G U . B 1
C15A C 0.504(3) 0.3808(13) -0.3017(16) 0.053(6) Uani 0.5 1 d G U . B 1
C11A C 0.473(3) 0.3614(10) -0.222(2) 0.052(6) Uani 0.5 1 d G U . B 1
C16A C 0.460(4) 0.3044(19) -0.214(3) 0.049(8) Uani 0.5 1 d . U . B 1
H16A H 0.4243 0.2959 -0.1609 0.074 Uiso 0.5 1 calc GR . . B 1
H16B H 0.5479 0.2882 -0.2148 0.074 Uiso 0.5 1 calc GR . . B 1
H16C H 0.4003 0.2913 -0.2629 0.074 Uiso 0.5 1 calc GR . . B 1
C17A C 0.437(4) 0.396(2) -0.071(3) 0.055(8) Uani 0.5 1 d . U . B 1
H17A H 0.3951 0.4274 -0.0495 0.082 Uiso 0.5 1 calc GR . . B 1
H17B H 0.5220 0.3900 -0.0367 0.082 Uiso 0.5 1 calc GR . . B 1
H17C H 0.3781 0.3662 -0.0662 0.082 Uiso 0.5 1 calc GR . . B 1
C18A C 0.492(5) 0.500(2) -0.160(3) 0.061(9) Uani 0.5 1 d . U . B 1
H18A H 0.4456 0.5279 -0.1929 0.092 Uiso 0.5 1 calc GR . . B 1
H18B H 0.5857 0.5090 -0.1461 0.092 Uiso 0.5 1 calc GR . . B 1
H18C H 0.4513 0.4938 -0.1074 0.092 Uiso 0.5 1 calc GR . . B 1
C19A C 0.565(5) 0.475(3) -0.358(4) 0.076(10) Uani 0.5 1 d . U . B 1
H19A H 0.5130 0.4725 -0.4141 0.114 Uiso 0.5 1 calc GR . . B 1
H19B H 0.6581 0.4665 -0.3633 0.114 Uiso 0.5 1 calc GR . . B 1
H19C H 0.5589 0.5102 -0.3353 0.114 Uiso 0.5 1 calc GR . . B 1
C20A C 0.528(4) 0.352(2) -0.380(3) 0.059(9) Uani 0.5 1 d . U . B 1
H20A H 0.5817 0.3729 -0.4150 0.089 Uiso 0.5 1 calc GR . . B 1
H20B H 0.4433 0.3432 -0.4130 0.089 Uiso 0.5 1 calc GR . . B 1
H20C H 0.5763 0.3193 -0.3637 0.089 Uiso 0.5 1 calc GR . . B 1
C11B C 0.477(4) 0.3697(10) -0.284(3) 0.068(6) Uani 0.5 1 d . U . B 2
C12B C 0.466(4) 0.3800(13) -0.197(2) 0.068(6) Uani 0.5 1 d G U . B 2
C13B C 0.482(4) 0.4344(14) -0.1830(18) 0.068(6) Uani 0.5 1 d DG U . B 2
C14B C 0.503(4) 0.4577(10) -0.262(2) 0.068(6) Uani 0.5 1 d G U . B 2
C15B C 0.500(4) 0.4177(14) -0.3248(18) 0.069(6) Uani 0.5 1 d DG U . B 2
C16B C 0.478(4) 0.315(2) -0.317(4) 0.074(10) Uani 0.5 1 d . U . B 2
H16D H 0.4527 0.3153 -0.3790 0.112 Uiso 0.5 1 calc GR . . B 2
H16E H 0.4152 0.2942 -0.2890 0.112 Uiso 0.5 1 calc GR . . B 2
H16F H 0.5677 0.3008 -0.3047 0.112 Uiso 0.5 1 calc GR . . B 2
C17B C 0.438(4) 0.337(2) -0.138(4) 0.079(10) Uani 0.5 1 d . U . B 2
H17D H 0.4089 0.3516 -0.0854 0.118 Uiso 0.5 1 calc GR . . B 2
H17E H 0.5183 0.3163 -0.1237 0.118 Uiso 0.5 1 calc GR . . B 2
H17F H 0.3672 0.3147 -0.1660 0.118 Uiso 0.5 1 calc GR . . B 2
C18B C 0.481(4) 0.457(2) -0.093(4) 0.075(10) Uani 0.5 1 d . U . B 2
H18D H 0.4406 0.4913 -0.0959 0.112 Uiso 0.5 1 calc GR . . B 2
H18E H 0.5727 0.4592 -0.0650 0.112 Uiso 0.5 1 calc GR . . B 2
H18F H 0.4300 0.4336 -0.0589 0.112 Uiso 0.5 1 calc GR . . B 2
C19B C 0.541(5) 0.5134(12) -0.274(4) 0.081(10) Uani 0.5 1 d D U . B 2
H19D H 0.4975 0.5356 -0.2354 0.122 Uiso 0.5 1 calc GR . . B 2
H19E H 0.5135 0.5239 -0.3337 0.122 Uiso 0.5 1 calc GR . . B 2
H19F H 0.6378 0.5172 -0.2624 0.122 Uiso 0.5 1 calc GR . . B 2
C20B C 0.526(5) 0.419(3) -0.424(4) 0.082(10) Uani 0.5 1 d . U . B 2
H20D H 0.4415 0.4162 -0.4605 0.123 Uiso 0.5 1 calc GR . . B 2
H20E H 0.5840 0.3900 -0.4361 0.123 Uiso 0.5 1 calc GR . . B 2
H20F H 0.5694 0.4521 -0.4364 0.123 Uiso 0.5 1 calc GR . . B 2
C5B C 0.005(3) 0.4508(12) -0.339(2) 0.051(5) Uani 0.5 1 d . U . B 2
C1B C 0.076(4) 0.4515(13) -0.4119(18) 0.052(6) Uani 0.5 1 d G U . B 2
C2B C 0.172(3) 0.4921(14) -0.401(2) 0.051(5) Uani 0.5 1 d G U . B 2
C3B C 0.159(3) 0.5165(11) -0.321(2) 0.053(5) Uani 0.5 1 d G U . B 2
C4B C 0.056(3) 0.4910(13) -0.2828(17) 0.051(5) Uani 0.5 1 d G U . B 2
C10B C -0.104(4) 0.4147(17) -0.321(3) 0.052(8) Uani 0.5 1 d . U . B 2
H10D H -0.0680 0.3794 -0.3116 0.078 Uiso 0.5 1 calc GR . . B 2
H10E H -0.1735 0.4147 -0.3689 0.078 Uiso 0.5 1 calc GR . . B 2
H10F H -0.1410 0.4263 -0.2688 0.078 Uiso 0.5 1 calc GR . . B 2
C6B C 0.056(5) 0.4152(19) -0.482(3) 0.058(9) Uani 0.5 1 d . U . B 2
H6BA H 0.0723 0.3797 -0.4601 0.087 Uiso 0.5 1 calc GR . . B 2
H6BB H 0.1183 0.4231 -0.5236 0.087 Uiso 0.5 1 calc GR . . B 2
H6BC H -0.0351 0.4180 -0.5091 0.087 Uiso 0.5 1 calc GR . . B 2
C7B C 0.246(5) 0.514(2) -0.467(3) 0.062(9) Uani 0.5 1 d . U . B 2
H7BA H 0.3069 0.4879 -0.4856 0.093 Uiso 0.5 1 calc GR . . B 2
H7BB H 0.2965 0.5445 -0.4443 0.093 Uiso 0.5 1 calc GR . . B 2
H7BC H 0.1835 0.5248 -0.5163 0.093 Uiso 0.5 1 calc GR . . B 2
C8B C 0.222(5) 0.5639(19) -0.284(4) 0.065(9) Uani 0.5 1 d . U . B 2
H8BA H 0.2453 0.5590 -0.2220 0.097 Uiso 0.5 1 calc GR . . B 2
H8BB H 0.1604 0.5932 -0.2934 0.097 Uiso 0.5 1 calc GR . . B 2
H8BC H 0.3029 0.5713 -0.3106 0.097 Uiso 0.5 1 calc GR . . B 2
C9B C -0.006(4) 0.5052(18) -0.202(3) 0.049(8) Uani 0.5 1 d . U . B 2
H9BA H -0.0863 0.4844 -0.1984 0.074 Uiso 0.5 1 calc GR . . B 2
H9BB H -0.0286 0.5423 -0.2028 0.074 Uiso 0.5 1 calc GR . . B 2
H9BC H 0.0579 0.4979 -0.1513 0.074 Uiso 0.5 1 calc GR . . B 2
C30B C 0.114(3) 0.3879(18) -0.099(3) 0.044(7) Uani 0.5 1 d . . . A -2
C30A C 0.103(3) 0.4166(19) -0.032(3) 0.044(7) Uani 0.5 1 d . . . A -1
C33 C 0.2082(19) 0.2840(7) 0.3557(12) 0.069(6) Uani 0.5 1 d . U . D -1
C34 C 0.2354(18) 0.2301(8) 0.3679(12) 0.066(6) Uani 0.5 1 d G U . D -1
C35 C 0.1419(19) 0.2018(7) 0.3119(12) 0.065(6) Uani 0.5 1 d G U . D -1
C36 C 0.0569(18) 0.2382(8) 0.2651(11) 0.064(6) Uani 0.5 1 d G U . D -1
C32 C 0.098(2) 0.2890(7) 0.2922(12) 0.067(6) Uani 0.5 1 d G U . D -1
C38 C 0.283(3) 0.3282(9) 0.4022(18) 0.076(10) Uani 0.5 1 d G U . D -1
H38A H 0.2775 0.3250 0.4638 0.113 Uiso 0.5 1 calc GR . . D -1
H38B H 0.2445 0.3614 0.3816 0.113 Uiso 0.5 1 calc GR . . D -1
H38C H 0.3767 0.3268 0.3914 0.113 Uiso 0.5 1 calc GR . . D -1
C39 C 0.345(2) 0.2070(10) 0.4296(17) 0.069(10) Uani 0.5 1 d G U . D -1
H39A H 0.4180 0.2318 0.4393 0.104 Uiso 0.5 1 calc GR . . D -1
H39B H 0.3765 0.1747 0.4054 0.104 Uiso 0.5 1 calc GR . . D -1
H39C H 0.3100 0.1993 0.4840 0.104 Uiso 0.5 1 calc GR . . D -1
C40 C 0.134(3) 0.1433(7) 0.3035(19) 0.068(9) Uani 0.5 1 d G U . D -1
H40A H 0.2046 0.1274 0.3429 0.101 Uiso 0.5 1 calc GR . . D -1
H40B H 0.1457 0.1333 0.2446 0.101 Uiso 0.5 1 calc GR . . D -1
H40C H 0.0475 0.1313 0.3176 0.101 Uiso 0.5 1 calc GR . . D -1
C41 C -0.057(2) 0.2252(10) 0.1982(15) 0.060(9) Uani 0.5 1 d G U . D -1
H41A H -0.0323 0.2338 0.1414 0.089 Uiso 0.5 1 calc GR . . D -1
H41B H -0.1354 0.2454 0.2091 0.089 Uiso 0.5 1 calc GR . . D -1
H41C H -0.0771 0.1879 0.2009 0.089 Uiso 0.5 1 calc GR . . D -1
C37 C 0.035(3) 0.3394(8) 0.2592(19) 0.073(10) Uani 0.5 1 d G U . D -1
H37A H 0.0941 0.3685 0.2777 0.109 Uiso 0.5 1 calc GR . . D -1
H37B H -0.0503 0.3440 0.2820 0.109 Uiso 0.5 1 calc GR . . D -1
H37C H 0.0210 0.3385 0.1966 0.109 Uiso 0.5 1 calc GR . . D -1


_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
Sm1 O1A 2.34(3) . ?
Sm1 O1B 2.54(3) . ?
Sm1 O2B 2.42(3) . ?
Sm1 C5A 2.64(4) . ?
Sm1 C4A 2.66(4) . ?
Sm1 C12A 2.66(3) . ?
Sm1 C13A 2.61(3) . ?
Sm1 C14A 2.68(3) . ?
Sm1 C11B 2.59(4) . ?
Sm1 C12B 2.62(4) . ?
Sm1 C15B 2.66(3) . ?
Sm1 C1B 2.68(4) . ?
Sm2 O2 2.397(15) . ?
Sm2 O2 2.397(15) 4_565 ?
Sm2 C42 2.72(3) . ?
Sm2 C43 2.68(2) 4_565 ?
Sm2 C43 2.68(2) . ?
Sm2 C44 2.69(2) . ?
Sm2 C44 2.69(2) 4_565 ?
Sm2 C33 2.762(19) . ?
Sm2 C34 2.749(19) . ?
Sm2 C35 2.705(19) . ?
Sm2 C36 2.691(18) . ?
Sm2 C32 2.727(19) . ?
Mo1 P1 2.556(10) . ?
Mo1 P2 2.580(12) . ?
Mo1 C21 1.91(3) 4_565 ?
Mo1 C21 1.91(3) . ?
Mo1 C22 2.33(3) . ?
Mo1 C22 2.33(3) 4_565 ?
Mo1 C23 2.35(2) 4_565 ?
Mo1 C23 2.35(2) . ?
Mo1 C24 2.37(3) . ?
Mo2 P3 2.559(11) . ?
Mo2 P4 2.475(11) . ?
Mo2 C25 2.30(2) . ?
Mo2 C26 2.28(3) . ?
Mo2 C27 2.33(2) . ?
Mo2 C28 2.35(2) . ?
Mo2 C29 2.34(2) . ?
Mo2 C31 1.909(19) . ?
Mo2 C30B 1.84(4) . ?
Mo2 C30A 2.01(5) . ?
P1 P2 2.122(16) . ?
P1 P5 2.203(14) . ?
P2 P3 2.252(15) . ?
P3 P4 2.127(16) . ?
P4 P5 2.209(16) . ?
O2 C31 1.17(2) . ?
O1A C21 1.16(4) . ?
O1B C21 1.31(4) . ?
O2B C30B 1.20(5) . ?
O2A C30A 1.21(5) . ?
C22 C22 1.45(7) 4_565 ?
C22 H22 1.0000 . ?
C22 C23 1.37(4) . ?
C23 H23 1.0000 . ?
C23 C24 1.36(3) . ?
C24 C23 1.36(3) 4_565 ?
C24 H24 1.0000 . ?
C25 H25 0.9500 . ?
C25 C26 1.37(4) . ?
C25 C29 1.39(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.32(4) . ?
C27 H27 0.9500 . ?
C27 C28 1.39(4) . ?
C28 H28 0.9500 . ?
C28 C29 1.45(4) . ?
C29 H29 0.9500 . ?
C42 C43 1.42(3) . ?
C42 C43 1.42(3) 4_565 ?
C42 C45 1.44(4) . ?
C43 C44 1.42(3) . ?
C43 C46 1.53(4) . ?
C44 C44 1.35(5) 4_565 ?
C44 C47 1.50(3) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C5A C1A 1.4200 . ?
C5A C4A 1.4200 . ?
C5A C10A 1.44(5) . ?
C1A C2A 1.4200 . ?
C1A C6A 1.49(5) . ?
C2A C3A 1.4200 . ?
C2A C7A 1.51(6) . ?
C3A C4A 1.4200 . ?
C3A C8A 1.56(5) . ?
C4A C9A 1.44(7) . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C12A C13A 1.4200 . ?
C12A C11A 1.4200 . ?
C12A C17A 1.57(5) . ?
C13A C14A 1.4200 . ?
C13A C18A 1.50(5) . ?
C14A C15A 1.4200 . ?
C14A C19A 1.54(6) . ?
C15A C11A 1.4200 . ?
C15A C20A 1.49(5) . ?
C11A C16A 1.47(5) . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C11B C12B 1.4200 . ?
C11B C15B 1.4200 . ?
C11B C16B 1.49(6) . ?
C12B C13B 1.4200 . ?
C12B C17B 1.49(6) . ?
C13B C14B 1.4200 . ?
C13B C18B 1.53(7) . ?
C14B C15B 1.4200 . ?
C14B C19B 1.501(16) . ?
C15B C20B 1.61(7) . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C5B C1B 1.4200 . ?
C5B C4B 1.4200 . ?
C5B C10B 1.49(5) . ?
C1B C2B 1.4200 . ?
C1B C6B 1.44(5) . ?
C2B C3B 1.4200 . ?
C2B C7B 1.47(5) . ?
C3B C4B 1.4200 . ?
C3B C8B 1.47(6) . ?
C4B C9B 1.53(5) . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C6B H6BA 0.9800 . ?
C6B H6BB 0.9800 . ?
C6B H6BC 0.9800 . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C33 C34 1.4200 . ?
C33 C32 1.4200 . ?
C33 C38 1.5095 . ?
C34 C35 1.4200 . ?
C34 C39 1.5095 . ?
C35 C36 1.4200 . ?
C35 C40 1.5095 . ?
C36 C32 1.4200 . ?
C36 C41 1.5095 . ?
C32 C37 1.5095 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 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
O1A Sm1 C5A 98.3(12) . . ?
O1A Sm1 C4A 128.6(10) . . ?
O1A Sm1 C12A 109.1(11) . . ?
O1A Sm1 C13A 133.5(10) . . ?
O1A Sm1 C14A 116.1(12) . . ?
O1B Sm1 C11B 72.6(9) . . ?
O1B Sm1 C12B 93.4(11) . . ?
O1B Sm1 C15B 88.8(10) . . ?
O1B Sm1 C1B 78.6(8) . . ?
O2B Sm1 O1B 113.6(10) . . ?
O2B Sm1 C11B 108.8(11) . . ?
O2B Sm1 C12B 78.8(10) . . ?
O2B Sm1 C15B 127.2(9) . . ?
O2B Sm1 C1B 118.2(9) . . ?
C5A Sm1 C4A 31.1(4) . . ?
C5A Sm1 C12A 142.4(10) . . ?
C5A Sm1 C14A 135.6(10) . . ?
C4A Sm1 C14A 106.9(11) . . ?
C12A Sm1 C4A 119.6(10) . . ?
C12A Sm1 C14A 50.9(4) . . ?
C13A Sm1 C5A 128.2(11) . . ?
C13A Sm1 C4A 97.8(10) . . ?
C13A Sm1 C12A 31.2(3) . . ?
C13A Sm1 C14A 31.1(4) . . ?
C11B Sm1 C12B 31.6(4) . . ?
C11B Sm1 C15B 31.3(4) . . ?
C11B Sm1 C1B 131.6(11) . . ?
C12B Sm1 C15B 51.6(5) . . ?
C12B Sm1 C1B 162.9(10) . . ?
C15B Sm1 C1B 112.7(10) . . ?
O2 Sm2 O2 85.2(8) 4_565 . ?
O2 Sm2 C42 85.8(6) 4_565 . ?
O2 Sm2 C42 85.8(6) . . ?
O2 Sm2 C43 115.5(6) . 4_565 ?
O2 Sm2 C43 82.8(6) 4_565 4_565 ?
O2 Sm2 C43 82.8(6) . . ?
O2 Sm2 C43 115.5(6) 4_565 . ?
O2 Sm2 C44 109.0(6) 4_565 4_565 ?
O2 Sm2 C44 131.7(6) . 4_565 ?
O2 Sm2 C44 109.0(6) . . ?
O2 Sm2 C44 131.7(6) 4_565 . ?
O2 Sm2 C33 103.1(5) . . ?
O2 Sm2 C33 130.8(5) 4_565 . ?
O2 Sm2 C34 130.0(5) . . ?
O2 Sm2 C34 113.0(6) 4_565 . ?
O2 Sm2 C35 121.4(5) . . ?
O2 Sm2 C35 84.3(5) 4_565 . ?
O2 Sm2 C36 82.2(5) 4_565 . ?
O2 Sm2 C36 90.9(5) . . ?
O2 Sm2 C32 80.7(5) . . ?
O2 Sm2 C32 109.6(5) 4_565 . ?
C42 Sm2 C33 142.5(7) . . ?
C42 Sm2 C34 138.9(8) . . ?
C42 Sm2 C32 158.4(4) . . ?
C43 Sm2 C42 30.4(7) . . ?
C43 Sm2 C42 30.4(7) 4_565 . ?
C43 Sm2 C43 48.5(11) . 4_565 ?
C43 Sm2 C44 30.6(7) 4_565 4_565 ?
C43 Sm2 C44 30.6(7) . . ?
C43 Sm2 C44 49.1(7) . 4_565 ?
C43 Sm2 C44 49.1(7) 4_565 . ?
C43 Sm2 C33 131.2(7) 4_565 . ?
C43 Sm2 C33 113.6(7) . . ?
C43 Sm2 C34 122.6(6) . . ?
C43 Sm2 C34 112.8(6) 4_565 . ?
C43 Sm2 C35 151.1(6) . . ?
C43 Sm2 C35 120.0(7) 4_565 . ?
C43 Sm2 C36 148.2(7) 4_565 . ?
C43 Sm2 C36 160.5(7) . . ?
C43 Sm2 C32 130.1(7) . . ?
C43 Sm2 C32 161.0(6) 4_565 . ?
C44 Sm2 C42 51.4(8) 4_565 . ?
C44 Sm2 C42 51.4(8) . . ?
C44 Sm2 C44 29.0(11) . 4_565 ?
C44 Sm2 C33 100.9(7) 4_565 . ?
C44 Sm2 C33 91.8(6) . . ?
C44 Sm2 C34 87.6(6) 4_565 . ?
C44 Sm2 C34 92.9(6) . . ?
C44 Sm2 C35 120.4(7) . . ?
C44 Sm2 C35 106.1(6) 4_565 . ?
C44 Sm2 C32 118.1(6) . . ?
C44 Sm2 C32 130.9(6) 4_565 . ?
C34 Sm2 C33 29.86(18) . . ?
C35 Sm2 C42 150.0(5) . . ?
C35 Sm2 C33 49.7(3) . . ?
C35 Sm2 C34 30.17(19) . . ?
C35 Sm2 C32 50.0(3) . . ?
C36 Sm2 C42 167.7(7) . . ?
C36 Sm2 C44 140.5(6) . . ?
C36 Sm2 C44 135.7(6) . 4_565 ?
C36 Sm2 C33 49.8(3) . . ?
C36 Sm2 C34 49.9(3) . . ?
C36 Sm2 C35 30.51(19) . . ?
C36 Sm2 C32 30.38(19) . . ?
C32 Sm2 C33 29.98(19) . . ?
C32 Sm2 C34 49.6(3) . . ?
P1 Mo1 P2 48.8(4) . . ?
C21 Mo1 P1 92.4(9) 4_565 . ?
C21 Mo1 P1 103.6(9) . . ?
C21 Mo1 P2 122.7(9) 4_565 . ?
C21 Mo1 P2 68.2(9) . . ?
C21 Mo1 C21 88.3(13) 4_565 . ?
C21 Mo1 C22 94.1(11) . . ?
C21 Mo1 C22 120.4(11) 4_565 . ?
C21 Mo1 C22 94.1(11) 4_565 4_565 ?
C21 Mo1 C22 120.4(11) . 4_565 ?
C21 Mo1 C23 151.5(12) . 4_565 ?
C21 Mo1 C23 103.2(10) . . ?
C21 Mo1 C23 103.2(10) 4_565 4_565 ?
C21 Mo1 C23 151.5(12) 4_565 . ?
C21 Mo1 C24 134.9(7) . . ?
C21 Mo1 C24 134.9(7) 4_565 . ?
C22 Mo1 P1 135.6(7) 4_565 . ?
C22 Mo1 P1 143.2(6) . . ?
C22 Mo1 P2 113.0(8) . . ?
C22 Mo1 P2 143.0(7) 4_565 . ?
C22 Mo1 C22 36.4(16) . 4_565 ?
C22 Mo1 C23 57.5(10) . 4_565 ?
C22 Mo1 C23 57.5(10) 4_565 . ?
C22 Mo1 C23 34.0(10) 4_565 4_565 ?
C22 Mo1 C23 34.0(10) . . ?
C22 Mo1 C24 56.9(8) 4_565 . ?
C22 Mo1 C24 56.9(8) . . ?
C23 Mo1 P1 101.9(8) 4_565 . ?
C23 Mo1 P1 109.6(7) . . ?
C23 Mo1 P2 122.5(7) 4_565 . ?
C23 Mo1 P2 85.8(8) . . ?
C23 Mo1 C23 55.7(15) 4_565 . ?
C23 Mo1 C24 33.4(7) 4_565 . ?
C23 Mo1 C24 33.4(7) . . ?
C24 Mo1 P1 88.7(7) . . ?
C24 Mo1 P2 90.7(6) . . ?
P4 Mo2 P3 49.9(4) . . ?
C25 Mo2 P3 148.4(8) . . ?
C25 Mo2 P4 157.3(8) . . ?
C25 Mo2 C27 57.8(10) . . ?
C25 Mo2 C28 58.4(10) . . ?
C25 Mo2 C29 34.9(10) . . ?
C26 Mo2 P3 114.1(8) . . ?
C26 Mo2 P4 161.2(8) . . ?
C26 Mo2 C25 34.9(10) . . ?
C26 Mo2 C27 33.3(10) . . ?
C26 Mo2 C28 56.5(11) . . ?
C26 Mo2 C29 57.5(11) . . ?
C27 Mo2 P3 92.1(8) . . ?
C27 Mo2 P4 129.0(8) . . ?
C27 Mo2 C28 34.4(10) . . ?
C27 Mo2 C29 58.4(10) . . ?
C28 Mo2 P3 103.2(8) . . ?
C28 Mo2 P4 113.2(8) . . ?
C29 Mo2 P3 138.4(7) . . ?
C29 Mo2 P4 125.2(8) . . ?
C29 Mo2 C28 35.9(10) . . ?
C31 Mo2 P3 111.7(7) . . ?
C31 Mo2 P4 69.1(8) . . ?
C31 Mo2 C25 99.3(10) . . ?
C31 Mo2 C26 129.7(10) . . ?
C31 Mo2 C27 155.8(9) . . ?
C31 Mo2 C28 129.4(10) . . ?
C31 Mo2 C29 98.8(9) . . ?
C31 Mo2 C30A 83.0(13) . . ?
C30B Mo2 C25 131.6(15) . . ?
C30B Mo2 C26 105.3(15) . . ?
C30B Mo2 C27 106.6(14) . . ?
C30B Mo2 C28 135.2(14) . . ?
C30B Mo2 C29 162.7(15) . . ?
C30B Mo2 C31 94.5(13) . . ?
C30A Mo2 P3 81.2(11) . . ?
C30A Mo2 P4 100.6(11) . . ?
C30A Mo2 C25 97.0(13) . . ?
C30A Mo2 C26 84.4(13) . . ?
C30A Mo2 C27 105.8(13) . . ?
C30A Mo2 C28 139.2(13) . . ?
C30A Mo2 C29 131.8(13) . . ?
P2 P1 Mo1 66.2(4) . . ?
P2 P1 P5 105.0(6) . . ?
P5 P1 Mo1 112.1(5) . . ?
P1 P2 Mo1 65.0(4) . . ?
P1 P2 P3 109.7(6) . . ?
P3 P2 Mo1 116.8(5) . . ?
Mo2 P3 Sm1 136.0(5) . . ?
P2 P3 Sm1 110.2(5) . . ?
P2 P3 Mo2 104.9(5) . . ?
P4 P3 Sm1 125.8(5) . . ?
P4 P3 Mo2 63.0(4) . . ?
P4 P3 P2 108.2(7) . . ?
P3 P4 Mo2 67.1(4) . . ?
P3 P4 P5 105.6(6) . . ?
P5 P4 Mo2 108.9(5) . . ?
P1 P5 P4 110.8(7) . . ?
C31 O2 Sm2 153.5(16) . . ?
C21 O1A Sm1 166(3) . . ?
C21 O1B Sm1 127(2) . . ?
C30B O2B Sm1 144(3) . . ?
O1A C21 Mo1 160(3) . . ?
O1B C21 Mo1 163(3) . . ?
Mo1 C22 H22 126.8 . . ?
C22 C22 Mo1 71.8(8) 4_565 . ?
C22 C22 H22 126.8 4_565 . ?
C23 C22 Mo1 73.8(16) . . ?
C23 C22 C22 105.7(18) . 4_565 ?
C23 C22 H22 126.8 . . ?
Mo1 C23 H23 124.7 . . ?
C22 C23 Mo1 72.2(15) . . ?
C22 C23 H23 124.7 . . ?
C24 C23 Mo1 74.2(16) . . ?
C24 C23 C22 110(3) . . ?
C24 C23 H23 124.7 . . ?
Mo1 C24 H24 126.0 . . ?
C23 C24 Mo1 72.3(15) 4_565 . ?
C23 C24 Mo1 72.3(15) . . ?
C23 C24 C23 108(3) . 4_565 ?
C23 C24 H24 126.0 . . ?
C23 C24 H24 126.0 4_565 . ?
Mo2 C25 H25 119.9 . . ?
C26 C25 Mo2 71.5(14) . . ?
C26 C25 H25 126.6 . . ?
C26 C25 C29 107(3) . . ?
C29 C25 Mo2 73.9(14) . . ?
C29 C25 H25 126.6 . . ?
Mo2 C26 H26 118.5 . . ?
C25 C26 Mo2 73.6(15) . . ?
C25 C26 H26 123.9 . . ?
C27 C26 Mo2 75.6(16) . . ?
C27 C26 C25 112(3) . . ?
C27 C26 H26 123.9 . . ?
Mo2 C27 H27 121.2 . . ?
C26 C27 Mo2 71.1(15) . . ?
C26 C27 H27 126.1 . . ?
C26 C27 C28 108(3) . . ?
C28 C27 Mo2 73.4(15) . . ?
C28 C27 H27 126.1 . . ?
Mo2 C28 H28 121.5 . . ?
C27 C28 Mo2 72.2(14) . . ?
C27 C28 H28 126.4 . . ?
C27 C28 C29 107(3) . . ?
C29 C28 Mo2 71.6(13) . . ?
C29 C28 H28 126.4 . . ?
Mo2 C29 H29 121.3 . . ?
C25 C29 Mo2 71.2(14) . . ?
C25 C29 C28 106(3) . . ?
C25 C29 H29 127.0 . . ?
C28 C29 Mo2 72.4(14) . . ?
C28 C29 H29 127.0 . . ?
O2 C31 Mo2 178.4(18) . . ?
C43 C42 Sm2 73.2(14) . . ?
C43 C42 Sm2 73.2(14) 4_565 . ?
C43 C42 C43 102(3) . 4_565 ?
C43 C42 C45 129.1(15) 4_565 . ?
C43 C42 C45 129.1(15) . . ?
C45 C42 Sm2 115.2(18) . . ?
C42 C43 Sm2 76.4(14) . . ?
C42 C43 C44 112(2) . . ?
C42 C43 C46 125(2) . . ?
C44 C43 Sm2 75.3(12) . . ?
C44 C43 C46 124(2) . . ?
C46 C43 Sm2 115.3(13) . . ?
C43 C44 Sm2 74.1(11) . . ?
C43 C44 C47 125(2) . . ?
C44 C44 Sm2 75.5(5) 4_565 . ?
C44 C44 C43 107.4(14) 4_565 . ?
C44 C44 C47 126.2(15) 4_565 . ?
C47 C44 Sm2 125.6(15) . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C44 C47 H47A 109.5 . . ?
C44 C47 H47B 109.5 . . ?
C44 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C1A C5A Sm1 76.5(14) . . ?
C1A C5A C4A 108.0 . . ?
C1A C5A C10A 127(4) . . ?
C4A C5A Sm1 75.1(14) . . ?
C4A C5A C10A 125(4) . . ?
C10A C5A Sm1 121(3) . . ?
C5A C1A Sm1 72.7(14) . . ?
C5A C1A C2A 108.0 . . ?
C5A C1A C6A 127(3) . . ?
C2A C1A Sm1 76.6(13) . . ?
C2A C1A C6A 124(3) . . ?
C6A C1A Sm1 124(3) . . ?
C1A C2A Sm1 73.1(13) . . ?
C1A C2A C7A 129(3) . . ?
C3A C2A Sm1 74.1(14) . . ?
C3A C2A C1A 108.0 . . ?
C3A C2A C7A 123(3) . . ?
C7A C2A Sm1 121(3) . . ?
C2A C3A Sm1 75.7(14) . . ?
C2A C3A C4A 108.0 . . ?
C2A C3A C8A 126(4) . . ?
C4A C3A Sm1 72.4(13) . . ?
C4A C3A C8A 125(4) . . ?
C8A C3A Sm1 126(2) . . ?
C5A C4A Sm1 73.9(14) . . ?
C5A C4A C3A 108.0 . . ?
C5A C4A C9A 117(4) . . ?
C3A C4A Sm1 77.0(13) . . ?
C3A C4A C9A 135(4) . . ?
C9A C4A Sm1 114(3) . . ?
C1A C6A H6AA 109.5 . . ?
C1A C6A H6AB 109.5 . . ?
C1A C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C2A C7A H7AA 109.5 . . ?
C2A C7A H7AB 109.5 . . ?
C2A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C3A C8A H8AA 109.5 . . ?
C3A C8A H8AB 109.5 . . ?
C3A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C4A C9A H9AA 109.5 . . ?
C4A C9A H9AB 109.5 . . ?
C4A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C5A C10A H10A 109.5 . . ?
C5A C10A H10B 109.5 . . ?
C5A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C13A C12A Sm1 72.7(13) . . ?
C13A C12A C17A 131(3) . . ?
C11A C12A Sm1 78.5(13) . . ?
C11A C12A C13A 108.0 . . ?
C11A C12A C17A 121(3) . . ?
C17A C12A Sm1 120(2) . . ?
C12A C13A Sm1 76.1(13) . . ?
C12A C13A C18A 115(3) . . ?
C14A C13A Sm1 77.2(13) . . ?
C14A C13A C12A 108.0 . . ?
C14A C13A C18A 136(3) . . ?
C18A C13A Sm1 120(3) . . ?
C13A C14A Sm1 71.7(13) . . ?
C13A C14A C15A 108.0 . . ?
C13A C14A C19A 122(3) . . ?
C15A C14A Sm1 78.2(13) . . ?
C15A C14A C19A 129(3) . . ?
C19A C14A Sm1 126(3) . . ?
C14A C15A Sm1 71.6(13) . . ?
C14A C15A C20A 123(3) . . ?
C11A C15A Sm1 74.5(12) . . ?
C11A C15A C14A 108.0 . . ?
C11A C15A C20A 129(3) . . ?
C20A C15A Sm1 120(2) . . ?
C12A C11A Sm1 71.1(12) . . ?
C12A C11A C15A 108.0 . . ?
C12A C11A C16A 135(3) . . ?
C15A C11A Sm1 75.7(12) . . ?
C15A C11A C16A 117(3) . . ?
C16A C11A Sm1 118(2) . . ?
C11A C16A H16A 109.5 . . ?
C11A C16A H16B 109.5 . . ?
C11A C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C12A C17A H17A 109.5 . . ?
C12A C17A H17B 109.5 . . ?
C12A C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C13A C18A H18A 109.5 . . ?
C13A C18A H18B 109.5 . . ?
C13A C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C14A C19A H19A 109.5 . . ?
C14A C19A H19B 109.5 . . ?
C14A C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C15A C20A H20A 109.5 . . ?
C15A C20A H20B 109.5 . . ?
C15A C20A H20C 109.5 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C12B C11B Sm1 75.2(14) . . ?
C12B C11B C16B 121(4) . . ?
C15B C11B Sm1 77.1(14) . . ?
C15B C11B C12B 108.0 . . ?
C15B C11B C16B 131(4) . . ?
C16B C11B Sm1 119(3) . . ?
C11B C12B Sm1 73.2(14) . . ?
C11B C12B C13B 108.0 . . ?
C11B C12B C17B 120(4) . . ?
C13B C12B Sm1 77.9(14) . . ?
C13B C12B C17B 132(4) . . ?
C17B C12B Sm1 113(2) . . ?
C12B C13B Sm1 71.2(13) . . ?
C12B C13B C18B 120(3) . . ?
C14B C13B Sm1 75.9(13) . . ?
C14B C13B C12B 108.0 . . ?
C14B C13B C18B 132(3) . . ?
C18B C13B Sm1 121(3) . . ?
C13B C14B Sm1 73.8(13) . . ?
C13B C14B C15B 108.0 . . ?
C13B C14B C19B 125.5(13) . . ?
C15B C14B Sm1 72.1(13) . . ?
C15B C14B C19B 126.0(13) . . ?
C19B C14B Sm1 126(3) . . ?
C11B C15B Sm1 71.6(13) . . ?
C11B C15B C14B 108.0 . . ?
C11B C15B C20B 121(3) . . ?
C14B C15B Sm1 77.4(14) . . ?
C14B C15B C20B 131(3) . . ?
C20B C15B Sm1 120(3) . . ?
C11B C16B H16D 109.5 . . ?
C11B C16B H16E 109.5 . . ?
C11B C16B H16F 109.5 . . ?
H16D C16B H16E 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C12B C17B H17D 109.5 . . ?
C12B C17B H17E 109.5 . . ?
C12B C17B H17F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C13B C18B H18D 109.5 . . ?
C13B C18B H18E 109.5 . . ?
C13B C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C14B C19B H19D 109.5 . . ?
C14B C19B H19E 109.5 . . ?
C14B C19B H19F 109.5 . . ?
H19D C19B H19E 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C15B C20B H20D 109.5 . . ?
C15B C20B H20E 109.5 . . ?
C15B C20B H20F 109.5 . . ?
H20D C20B H20E 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C1B C5B Sm1 74.1(13) . . ?
C1B C5B C10B 128(3) . . ?
C4B C5B Sm1 76.5(13) . . ?
C4B C5B C1B 108.0 . . ?
C4B C5B C10B 124(3) . . ?
C10B C5B Sm1 115(2) . . ?
C5B C1B Sm1 75.2(13) . . ?
C5B C1B C2B 108.0 . . ?
C5B C1B C6B 125(3) . . ?
C2B C1B Sm1 76.0(13) . . ?
C2B C1B C6B 127(3) . . ?
C6B C1B Sm1 113(3) . . ?
C1B C2B Sm1 73.4(13) . . ?
C1B C2B C3B 108.0 . . ?
C1B C2B C7B 126(3) . . ?
C3B C2B Sm1 76.3(13) . . ?
C3B C2B C7B 124(3) . . ?
C7B C2B Sm1 128(3) . . ?
C2B C3B Sm1 73.6(13) . . ?
C2B C3B C8B 130(3) . . ?
C4B C3B Sm1 74.5(12) . . ?
C4B C3B C2B 108.0 . . ?
C4B C3B C8B 121(3) . . ?
C8B C3B Sm1 124(3) . . ?
C5B C4B Sm1 73.2(13) . . ?
C5B C4B C3B 108.0 . . ?
C5B C4B C9B 122(3) . . ?
C3B C4B Sm1 75.4(13) . . ?
C3B C4B C9B 129(3) . . ?
C9B C4B Sm1 122(2) . . ?
C5B C10B H10D 109.5 . . ?
C5B C10B H10E 109.5 . . ?
C5B C10B H10F 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C1B C6B H6BA 109.5 . . ?
C1B C6B H6BB 109.5 . . ?
C1B C6B H6BC 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
C2B C7B H7BA 109.5 . . ?
C2B C7B H7BB 109.5 . . ?
C2B C7B H7BC 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
C3B C8B H8BA 109.5 . . ?
C3B C8B H8BB 109.5 . . ?
C3B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C4B C9B H9BA 109.5 . . ?
C4B C9B H9BB 109.5 . . ?
C4B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
O2B C30B Mo2 173(3) . . ?
O2A C30A Mo2 172(3) . . ?
C34 C33 Sm2 74.6(7) . . ?
C34 C33 C32 108.0 . . ?
C34 C33 C38 126.0 . . ?
C32 C33 Sm2 73.6(6) . . ?
C32 C33 C38 126.0 . . ?
C38 C33 Sm2 117.8(6) . . ?
C33 C34 Sm2 75.6(7) . . ?
C33 C34 C35 108.0 . . ?
C33 C34 C39 126.0 . . ?
C35 C34 Sm2 73.2(6) . . ?
C35 C34 C39 126.0 . . ?
C39 C34 Sm2 117.2(6) . . ?
C34 C35 Sm2 76.6(6) . . ?
C34 C35 C40 126.0 . . ?
C36 C35 Sm2 74.2(7) . . ?
C36 C35 C34 108.0 . . ?
C36 C35 C40 126.0 . . ?
C40 C35 Sm2 115.4(6) . . ?
C35 C36 Sm2 75.3(7) . . ?
C35 C36 C41 126.0 . . ?
C32 C36 Sm2 76.2(7) . . ?
C32 C36 C35 108.0 . . ?
C32 C36 C41 126.0 . . ?
C41 C36 Sm2 114.8(6) . . ?
C33 C32 Sm2 76.4(6) . . ?
C33 C32 C37 126.0 . . ?
C36 C32 Sm2 73.4(6) . . ?
C36 C32 C33 108.0 . . ?
C36 C32 C37 126.0 . . ?
C37 C32 Sm2 116.3(6) . . ?
C33 C38 H38A 109.5 . . ?
C33 C38 H38B 109.5 . . ?
C33 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C34 C39 H39A 109.5 . . ?
C34 C39 H39B 109.5 . . ?
C34 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C36 C41 H41A 109.5 . . ?
C36 C41 H41B 109.5 . . ?
C36 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Sm1 O1A C21 Mo1 -84(16) . . . . ?
Sm1 O1B C21 Mo1 150(6) . . . . ?
Sm1 C5A C1A C2A -69.1(13) . . . . ?
Sm1 C5A C1A C6A 120(4) . . . . ?
Sm1 C5A C4A C3A 70.1(14) . . . . ?
Sm1 C5A C4A C9A -109(3) . . . . ?
Sm1 C1A C2A C3A -66.4(14) . . . . ?
Sm1 C1A C2A C7A 116(4) . . . . ?
Sm1 C2A C3A C4A -65.8(13) . . . . ?
Sm1 C2A C3A C8A 124(3) . . . . ?
Sm1 C3A C4A C5A -68.0(14) . . . . ?
Sm1 C3A C4A C9A 111(5) . . . . ?
Sm1 C12A C13A C14A -71.3(13) . . . . ?
Sm1 C12A C13A C18A 117(3) . . . . ?
Sm1 C12A C11A C15A 67.3(13) . . . . ?
Sm1 C12A C11A C16A -112(4) . . . . ?
Sm1 C13A C14A C15A -70.5(13) . . . . ?
Sm1 C13A C14A C19A 121(3) . . . . ?
Sm1 C14A C15A C11A -66.2(12) . . . . ?
Sm1 C14A C15A C20A 114(3) . . . . ?
Sm1 C15A C11A C12A -64.3(12) . . . . ?
Sm1 C15A C11A C16A 115(3) . . . . ?
Sm1 C11B C12B C13B -70.8(14) . . . . ?
Sm1 C11B C12B C17B 108(3) . . . . ?
Sm1 C11B C15B C14B 69.5(14) . . . . ?
Sm1 C11B C15B C20B -114(3) . . . . ?
Sm1 C12B C13B C14B -67.6(13) . . . . ?
Sm1 C12B C13B C18B 115(3) . . . . ?
Sm1 C13B C14B C15B -64.5(13) . . . . ?
Sm1 C13B C14B C19B 123(4) . . . . ?
Sm1 C14B C15B C11B -65.6(13) . . . . ?
Sm1 C14B C15B C20B 119(4) . . . . ?
Sm1 C5B C1B C2B -69.6(13) . . . . ?
Sm1 C5B C1B C6B 108(3) . . . . ?
Sm1 C5B C4B C3B 68.0(13) . . . . ?
Sm1 C5B C4B C9B -118(3) . . . . ?
Sm1 C1B C2B C3B -69.1(13) . . . . ?
Sm1 C1B C2B C7B 125(4) . . . . ?
Sm1 C2B C3B C4B -67.2(13) . . . . ?
Sm1 C2B C3B C8B 121(4) . . . . ?
Sm1 C3B C4B C5B -66.5(13) . . . . ?
Sm1 C3B C4B C9B 120(3) . . . . ?
Sm2 C42 C43 C44 67.8(15) . . . . ?
Sm2 C42 C43 C46 -111.5(19) . . . . ?
Sm2 C43 C44 C44 68.8(5) . . . 4_565 ?
Sm2 C43 C44 C47 -123(2) . . . . ?
Sm2 C33 C34 C35 -66.6(6) . . . . ?
Sm2 C33 C34 C39 113.4(6) . . . . ?
Sm2 C33 C32 C36 67.2(7) . . . . ?
Sm2 C33 C32 C37 -112.8(7) . . . . ?
Sm2 C34 C35 C36 -68.2(7) . . . . ?
Sm2 C34 C35 C40 111.8(7) . . . . ?
Sm2 C35 C36 C32 -69.8(7) . . . . ?
Sm2 C35 C36 C41 110.2(7) . . . . ?
Sm2 C36 C32 C33 -69.2(6) . . . . ?
Sm2 C36 C32 C37 110.8(7) . . . . ?
Mo1 C22 C23 C24 -65(2) . . . . ?
Mo1 C23 C24 C23 -64(2) . . . 4_565 ?
Mo2 C25 C26 C27 66.4(18) . . . . ?
Mo2 C25 C29 C28 -64.5(15) . . . . ?
Mo2 C26 C27 C28 64.7(16) . . . . ?
Mo2 C27 C28 C29 63.5(15) . . . . ?
Mo2 C28 C29 C25 63.7(15) . . . . ?
C22 C22 C23 Mo1 65.2(7) 4_565 . . . ?
C22 C22 C23 C24 0(2) 4_565 . . . ?
C22 C23 C24 Mo1 63.6(19) . . . . ?
C22 C23 C24 C23 -1(4) . . . 4_565 ?
C25 C26 C27 Mo2 -65.1(17) . . . . ?
C25 C26 C27 C28 0(3) . . . . ?
C26 C25 C29 Mo2 64.5(15) . . . . ?
C26 C25 C29 C28 0(2) . . . . ?
C26 C27 C28 Mo2 -63.1(16) . . . . ?
C26 C27 C28 C29 0(3) . . . . ?
C27 C28 C29 Mo2 -63.9(16) . . . . ?
C27 C28 C29 C25 0(2) . . . . ?
C29 C25 C26 Mo2 -66.0(15) . . . . ?
C29 C25 C26 C27 0(3) . . . . ?
C42 C43 C44 Sm2 -68.5(16) . . . . ?
C42 C43 C44 C44 0.3(19) . . . 4_565 ?
C42 C43 C44 C47 169(2) . . . . ?
C43 C42 C43 Sm2 -68.2(16) 4_565 . . . ?
C43 C42 C43 C44 0(3) 4_565 . . . ?
C43 C42 C43 C46 -179.7(12) 4_565 . . . ?
C45 C42 C43 Sm2 109(3) . . . . ?
C45 C42 C43 C44 177(2) . . . . ?
C45 C42 C43 C46 -2(4) . . . . ?
C46 C43 C44 Sm2 110.8(18) . . . . ?
C46 C43 C44 C44 179.5(15) . . . 4_565 ?
C46 C43 C44 C47 -12(3) . . . . ?
C5A C1A C2A Sm1 66.4(14) . . . . ?
C5A C1A C2A C3A 0.0 . . . . ?
C5A C1A C2A C7A -177(4) . . . . ?
C1A C5A C4A Sm1 -70.1(14) . . . . ?
C1A C5A C4A C3A 0.0 . . . . ?
C1A C5A C4A C9A -179(4) . . . . ?
C1A C2A C3A Sm1 65.8(13) . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
C1A C2A C3A C8A -170(4) . . . . ?
C2A C3A C4A Sm1 68.0(14) . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C2A C3A C4A C9A 179(5) . . . . ?
C4A C5A C1A Sm1 69.1(13) . . . . ?
C4A C5A C1A C2A 0.0 . . . . ?
C4A C5A C1A C6A -171(4) . . . . ?
C6A C1A C2A Sm1 -122(3) . . . . ?
C6A C1A C2A C3A 172(4) . . . . ?
C6A C1A C2A C7A -6(5) . . . . ?
C7A C2A C3A Sm1 -117(3) . . . . ?
C7A C2A C3A C4A 178(4) . . . . ?
C7A C2A C3A C8A 8(5) . . . . ?
C8A C3A C4A Sm1 -122(3) . . . . ?
C8A C3A C4A C5A 170(4) . . . . ?
C8A C3A C4A C9A -11(6) . . . . ?
C10A C5A C1A Sm1 -119(4) . . . . ?
C10A C5A C1A C2A 172(5) . . . . ?
C10A C5A C1A C6A 0(5) . . . . ?
C10A C5A C4A Sm1 118(4) . . . . ?
C10A C5A C4A C3A -172(4) . . . . ?
C10A C5A C4A C9A 9(5) . . . . ?
C12A C13A C14A Sm1 70.5(13) . . . . ?
C12A C13A C14A C15A 0.0 . . . . ?
C12A C13A C14A C19A -168(4) . . . . ?
C13A C12A C11A Sm1 -67.3(13) . . . . ?
C13A C12A C11A C15A 0.0 . . . . ?
C13A C12A C11A C16A -179(4) . . . . ?
C13A C14A C15A Sm1 66.2(12) . . . . ?
C13A C14A C15A C11A 0.0 . . . . ?
C13A C14A C15A C20A -180(4) . . . . ?
C14A C15A C11A Sm1 64.3(12) . . . . ?
C14A C15A C11A C12A 0.0 . . . . ?
C14A C15A C11A C16A 179(3) . . . . ?
C11A C12A C13A Sm1 71.3(13) . . . . ?
C11A C12A C13A C14A 0.0 . . . . ?
C11A C12A C13A C18A -171(3) . . . . ?
C17A C12A C13A Sm1 -114(3) . . . . ?
C17A C12A C13A C14A 174(4) . . . . ?
C17A C12A C13A C18A 3(4) . . . . ?
C17A C12A C11A Sm1 118(3) . . . . ?
C17A C12A C11A C15A -175(3) . . . . ?
C17A C12A C11A C16A 6(5) . . . . ?
C18A C13A C14A Sm1 -121(4) . . . . ?
C18A C13A C14A C15A 169(4) . . . . ?
C18A C13A C14A C19A 0(5) . . . . ?
C19A C14A C15A Sm1 -127(3) . . . . ?
C19A C14A C15A C11A 167(4) . . . . ?
C19A C14A C15A C20A -13(5) . . . . ?
C20A C15A C11A Sm1 -116(3) . . . . ?
C20A C15A C11A C12A 180(4) . . . . ?
C20A C15A C11A C16A -1(4) . . . . ?
C11B C12B C13B Sm1 67.6(13) . . . . ?
C11B C12B C13B C14B 0.0 . . . . ?
C11B C12B C13B C18B -177(4) . . . . ?
C12B C11B C15B Sm1 -69.5(14) . . . . ?
C12B C11B C15B C14B 0.0 . . . . ?
C12B C11B C15B C20B 176(4) . . . . ?
C12B C13B C14B Sm1 64.5(13) . . . . ?
C12B C13B C14B C15B 0.0 . . . . ?
C12B C13B C14B C19B -172(4) . . . . ?
C13B C14B C15B Sm1 65.6(13) . . . . ?
C13B C14B C15B C11B 0.0 . . . . ?
C13B C14B C15B C20B -176(4) . . . . ?
C15B C11B C12B Sm1 70.8(14) . . . . ?
C15B C11B C12B C13B 0.0 . . . . ?
C15B C11B C12B C17B 178(4) . . . . ?
C16B C11B C12B Sm1 -116(3) . . . . ?
C16B C11B C12B C13B 174(4) . . . . ?
C16B C11B C12B C17B -8(4) . . . . ?
C16B C11B C15B Sm1 118(4) . . . . ?
C16B C11B C15B C14B -173(4) . . . . ?
C16B C11B C15B C20B 4(5) . . . . ?
C17B C12B C13B Sm1 -111(4) . . . . ?
C17B C12B C13B C14B -178(4) . . . . ?
C17B C12B C13B C18B 5(5) . . . . ?
C18B C13B C14B Sm1 -119(4) . . . . ?
C18B C13B C14B C15B 177(4) . . . . ?
C18B C13B C14B C19B 4(5) . . . . ?
C19B C14B C15B Sm1 -122(4) . . . . ?
C19B C14B C15B C11B 172(4) . . . . ?
C19B C14B C15B C20B -4(5) . . . . ?
C5B C1B C2B Sm1 69.1(13) . . . . ?
C5B C1B C2B C3B 0.0 . . . . ?
C5B C1B C2B C7B -166(4) . . . . ?
C1B C5B C4B Sm1 -68.0(13) . . . . ?
C1B C5B C4B C3B 0.0 . . . . ?
C1B C5B C4B C9B 174(3) . . . . ?
C1B C2B C3B Sm1 67.2(13) . . . . ?
C1B C2B C3B C4B 0.0 . . . . ?
C1B C2B C3B C8B -172(4) . . . . ?
C2B C3B C4B Sm1 66.5(13) . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C2B C3B C4B C9B -173(4) . . . . ?
C4B C5B C1B Sm1 69.6(13) . . . . ?
C4B C5B C1B C2B 0.0 . . . . ?
C4B C5B C1B C6B 178(4) . . . . ?
C10B C5B C1B Sm1 -109(3) . . . . ?
C10B C5B C1B C2B -179(4) . . . . ?
C10B C5B C1B C6B -2(5) . . . . ?
C10B C5B C4B Sm1 111(3) . . . . ?
C10B C5B C4B C3B 179(4) . . . . ?
C10B C5B C4B C9B -7(4) . . . . ?
C6B C1B C2B Sm1 -108(4) . . . . ?
C6B C1B C2B C3B -177(4) . . . . ?
C6B C1B C2B C7B 17(5) . . . . ?
C7B C2B C3B Sm1 -127(4) . . . . ?
C7B C2B C3B C4B 166(4) . . . . ?
C7B C2B C3B C8B -6(5) . . . . ?
C8B C3B C4B Sm1 -121(3) . . . . ?
C8B C3B C4B C5B 173(4) . . . . ?
C8B C3B C4B C9B -1(4) . . . . ?
C33 C34 C35 Sm2 68.2(7) . . . . ?
C33 C34 C35 C36 0.0 . . . . ?
C33 C34 C35 C40 180.0 . . . . ?
C34 C33 C32 Sm2 -67.2(7) . . . . ?
C34 C33 C32 C36 0.0 . . . . ?
C34 C33 C32 C37 180.0 . . . . ?
C34 C35 C36 Sm2 69.8(7) . . . . ?
C34 C35 C36 C32 0.0 . . . . ?
C34 C35 C36 C41 180.0 . . . . ?
C35 C36 C32 Sm2 69.2(7) . . . . ?
C35 C36 C32 C33 0.0 . . . . ?
C35 C36 C32 C37 180.0 . . . . ?
C32 C33 C34 Sm2 66.6(6) . . . . ?
C32 C33 C34 C35 0.0 . . . . ?
C32 C33 C34 C39 180.0 . . . . ?
C38 C33 C34 Sm2 -113.4(6) . . . . ?
C38 C33 C34 C35 180.0 . . . . ?
C38 C33 C34 C39 0.0 . . . . ?
C38 C33 C32 Sm2 112.8(7) . . . . ?
C38 C33 C32 C36 180.0 . . . . ?
C38 C33 C32 C37 0.0 . . . . ?
C39 C34 C35 Sm2 -111.8(7) . . . . ?
C39 C34 C35 C36 180.0 . . . . ?
C39 C34 C35 C40 0.0 . . . . ?
C40 C35 C36 Sm2 -110.2(7) . . . . ?
C40 C35 C36 C32 180.0 . . . . ?
C40 C35 C36 C41 0.0 . . . . ?
C41 C36 C32 Sm2 -110.8(7) . . . . ?
C41 C36 C32 C33 180.0 . . . . ?
C41 C36 C32 C37 0.0 . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1402053'
_audit_update_record             
;
2015-05-20 deposited with the CCDC.
2015-09-08 downloaded from the CCDC.
;
_audit_creation_date             2015-04-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;

#==============================================================================

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H90 Mo2 O4 P6 Sm2, 2(C7 H8)'
_chemical_formula_sum            'C78 H106 Mo2 O4 P6 Sm2'
_chemical_formula_weight         1786.02
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -0.0483 2.7339 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -5.3236 12.2178 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1671(8)
_cell_length_b                   12.7931(10)
_cell_length_c                   14.7276(9)
_cell_angle_alpha                98.952(6)
_cell_angle_beta                 110.227(6)
_cell_angle_gamma                95.319(6)
_cell_volume                     1925.7(2)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    123
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    15.411
_exptl_absorpt_correction_T_max  0.408
_exptl_absorpt_correction_T_min  0.088
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.34a (release 20-07-2010 CrysAlis171 .NET)
(compiled Jul 20 2010,14:26:49)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.540
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       'rect. Prism'
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.4474
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.0955
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_av_unetI/netI     0.0485
_diffrn_reflns_Laue_measured_fraction_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15246
_diffrn_reflns_point_group_measured_fraction_full 0.986
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        66.500
_diffrn_reflns_theta_max         66.613
_diffrn_reflns_theta_min         3.264
_diffrn_ambient_temperature      123
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.984
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_monochromator  mirrors
_diffrn_measurement_device_type  'Xcalibur, Ruby, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.5431
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6343
_reflns_number_total             6698
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.34a (release 20-07-2010 CrysAlis171 .NET)
(compiled Jul 20 2010,14:26:49)
;
_computing_cell_refinement       
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.34a (release 20-07-2010 CrysAlis171 .NET)
(compiled Jul 20 2010,14:26:49)
;
_computing_data_reduction        
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.34a (release 20-07-2010 CrysAlis171 .NET)
(compiled Jul 20 2010,14:26:49)
;
_computing_structure_solution    'SIR-97 (Altomare, 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond 2/3, Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'MS Word, Olex2 (Dolomanov et al., 2009)'
_refine_diff_density_max         0.746
_refine_diff_density_min         -0.757
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         6698
_refine_ls_number_restraints     295
_refine_ls_R_factor_all          0.0368
_refine_ls_R_factor_gt           0.0343
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0419P)²+1.0202P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0799
_refine_ls_wR_factor_ref         0.0815
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C45-C50 \\sim C49-C50
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C21A \\sim C22A \\sim C23A \\sim C24A \\sim C25A \\sim C26A \\sim C27A \\sim
C28A \\sim C29A \\sim C30A: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C21B \\sim C22B \\sim C23B \\sim C24B \\sim C25B \\sim C26B \\sim C27B \\sim
C28B \\sim C29B \\sim C30B: within 1.7A with sigma of 0.01 and sigma for
terminal atoms of 0.02
C1A \\sim C2A \\sim C3A \\sim C4A \\sim C5A: within 1.7A with sigma of 0.01 and
sigma for terminal atoms of 0.02
C11A \\sim C12A \\sim C13A \\sim C14A \\sim C15A: within 1.7A with sigma of
0.01 and sigma for terminal atoms of 0.02
C37 \\sim C38 \\sim C39 \\sim C41 \\sim C40 \\sim C42 \\sim C43: within 1.7A
with sigma of 0.01 and sigma for terminal atoms of 0.02
C44 \\sim C45 \\sim C46 \\sim C47 \\sim C48 \\sim C49 \\sim C50: within 1.7A
with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(Mo1A) \\sim Ueq, Uanis(Mo2A) \\sim Ueq, Uanis(Mo1B) \\sim Ueq,
Uanis(Mo2B) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C50) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: C1A(0.5) C2A(0.5) C3A(0.5) C4A(0.5) C5A(0.5) C6A(0.5) H6AA(0.5)
 H6AB(0.5) H6AC(0.5) C7A(0.5) H7AA(0.5) H7AB(0.5) H7AC(0.5) C8A(0.5) H8AA(0.5)
 H8AB(0.5) H8AC(0.5) C9A(0.5) H9AA(0.5) H9AB(0.5) H9AC(0.5) C10A(0.5) H10A(0.5)
 H10B(0.5) H10C(0.5) C1B(0.5) C5B(0.5) C4B(0.5) C3B(0.5) C2B(0.5) C6B(0.5)
 H6BA(0.5) H6BB(0.5) H6BC(0.5) C7B(0.5) H7BA(0.5) H7BB(0.5) H7BC(0.5) C8B(0.5)
 H8BA(0.5) H8BB(0.5) H8BC(0.5) C9B(0.5) H9BA(0.5) H9BB(0.5) H9BC(0.5) C10B(0.5)
 H10D(0.5) H10E(0.5) H10F(0.5) C11A(0.5) C12A(0.5) C13A(0.5) C14A(0.5)
 C15A(0.5) C16A(0.5) H16A(0.5) H16B(0.5) H16C(0.5) C17A(0.5) H17A(0.5)
 H17B(0.5) H17C(0.5) C18A(0.5) H18A(0.5) H18B(0.5) H18C(0.5) C19A(0.5)
 H19A(0.5) H19B(0.5) H19C(0.5) C20A(0.5) H20A(0.5) H20B(0.5) H20C(0.5)
 C11B(0.5) C12B(0.5) C13B(0.5) C14B(0.5) C15B(0.5) C16B(0.5) H16D(0.5)
 H16E(0.5) H16F(0.5) C17B(0.5) H17D(0.5) H17E(0.5) H17F(0.5) C18B(0.5)
 H18D(0.5) H18E(0.5) H18F(0.5) C19B(0.5) H19D(0.5) H19E(0.5) H19F(0.5)
 C20B(0.5) H20D(0.5) H20E(0.5) H20F(0.5) C21A(0.5) C22A(0.5) C23A(0.5)
 C24A(0.5) C25A(0.5) C26A(0.5) H26A(0.5) H26B(0.5) H26C(0.5) C27A(0.5)
 H27A(0.5) H27B(0.5) H27C(0.5) C28A(0.5) H28A(0.5) H28B(0.5) H28C(0.5)
 C29A(0.5) H29A(0.5) H29B(0.5) H29C(0.5) C30A(0.5) H30A(0.5) H30B(0.5)
 H30C(0.5) C21B(0.5) C22B(0.5) C23B(0.5) C24B(0.5) C25B(0.5) C26B(0.5)
 H26D(0.5) H26E(0.5) H26F(0.5) C27B(0.5) H27D(0.5) H27E(0.5) H27F(0.5)
 C28B(0.5) H28D(0.5) H28E(0.5) H28F(0.5) C29B(0.5) H29D(0.5) H29E(0.5)
 H29F(0.5) C30B(0.5) H30D(0.5) H30E(0.5) H30F(0.5) P1(0.5) P2(0.5) P3(0.5)
 P4(0.5) P5(0.5) P6(0.5) Mo2B(0.25) C31(0.5) O1(0.5) C33(0.25) O3(0.25)
 C34(0.25) O4(0.25) C32(0.5) O2(0.5) C35(0.25) O5(0.25) C36(0.25) O6(0.25)
 C37(0.62) C38(0.62) H38(0.62) C39(0.62) H39(0.62) C40(0.62) H40(0.62)
 C41(0.62) H41(0.62) C42(0.62) H42(0.62) C43(0.62) H43A(0.62) H43B(0.62)
 H43C(0.62) C44(0.38) C45(0.38) H45(0.38) C46(0.38) H46(0.38) C47(0.38)
 H47(0.38) C48(0.38) H48(0.38) C49(0.38) H49(0.38) C50(0.38) H50A(0.38)
 H50B(0.38) H50C(0.38) Mo1B(0.25) Mo1A(0.25) Mo2A(0.25)
5.a Me refined with riding coordinates:
 C50(H50A,H50B,H50C)
5.b Aromatic/amide H refined with riding coordinates:
 C38(H38), C39(H39), C40(H40), C41(H41), C42(H42), C45(H45), C46(H46),
 C47(H47), C48(H48), C49(H49)
5.c Fitted pentagon refined as free rotating group:
 C1B(C5B,C4B,C3B,C2B)
5.d Fitted hexagon refined as free rotating group:
 C37(C38,C39,C40,C41,C42), C44(C45,C46,C47,C48,C49)
5.e Idealised Me refined as rotating group:
 C6A(H6AA,H6AB,H6AC), C7A(H7AA,H7AB,H7AC), C8A(H8AA,H8AB,H8AC), C9A(H9AA,H9AB,
 H9AC), C10A(H10A,H10B,H10C), C6B(H6BA,H6BB,H6BC), C7B(H7BA,H7BB,H7BC),
 C8B(H8BA,H8BB,H8BC), C9B(H9BA,H9BB,H9BC), C10B(H10D,H10E,H10F), C16A(H16A,H16B,
 H16C), C17A(H17A,H17B,H17C), C18A(H18A,H18B,H18C), C19A(H19A,H19B,H19C),
 C20A(H20A,H20B,H20C), C16B(H16D,H16E,H16F), C17B(H17D,H17E,H17F), C18B(H18D,
 H18E,H18F), C19B(H19D,H19E,H19F), C20B(H20D,H20E,H20F), C26A(H26A,H26B,H26C),
 C27A(H27A,H27B,H27C), C28A(H28A,H28B,H28C), C29A(H29A,H29B,H29C), C30A(H30A,
 H30B,H30C), C26B(H26D,H26E,H26F), C27B(H27D,H27E,H27F), C28B(H28D,H28E,H28F),
 C29B(H29D,H29E,H29F), C30B(H30D,H30E,H30F), C43(H43A,H43B,H43C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
C1A C 0.685(2) 0.714(2) 0.1417(11) 0.032(4) Uani 0.5 1 d . U P A 1
C2A C 0.7942(18) 0.7908(17) 0.1928(12) 0.037(3) Uani 0.5 1 d . U P A 1
C3A C 0.8256(15) 0.7973(12) 0.2933(13) 0.041(4) Uani 0.5 1 d . U P A 1
C4A C 0.7356(17) 0.7204(14) 0.3045(12) 0.039(3) Uani 0.5 1 d . U P A 1
C5A C 0.6467(16) 0.6703(15) 0.2091(17) 0.033(4) Uani 0.5 1 d . U P A 1
C6A C 0.6311(12) 0.6796(10) 0.0300(9) 0.049(3) Uani 0.5 1 d . . P A 1
H6AA H 0.6616 0.7355 0.0009 0.073 Uiso 0.5 1 calc GR . P A 1
H6AB H 0.5365 0.6684 0.0058 0.073 Uiso 0.5 1 calc GR . P A 1
H6AC H 0.6606 0.6127 0.0110 0.073 Uiso 0.5 1 calc GR . P A 1
C7A C 0.8825(11) 0.8558(9) 0.1532(9) 0.048(2) Uani 0.5 1 d . . P A 1
H7AA H 0.9532 0.8170 0.1505 0.072 Uiso 0.5 1 calc GR . P A 1
H7AB H 0.9183 0.9260 0.1973 0.072 Uiso 0.5 1 calc GR . P A 1
H7AC H 0.8319 0.8656 0.0868 0.072 Uiso 0.5 1 calc GR . P A 1
C8A C 0.9444(10) 0.8594(10) 0.3777(9) 0.054(3) Uani 0.5 1 d . . P A 1
H8AA H 1.0215 0.8318 0.3730 0.080 Uiso 0.5 1 calc GR . P A 1
H8AB H 0.9371 0.8511 0.4407 0.080 Uiso 0.5 1 calc GR . P A 1
H8AC H 0.9515 0.9354 0.3741 0.080 Uiso 0.5 1 calc GR . P A 1
C9A C 0.7464(12) 0.6755(10) 0.3947(9) 0.056(3) Uani 0.5 1 d . . P A 1
H9AA H 0.7992 0.6180 0.3985 0.084 Uiso 0.5 1 calc GR . P A 1
H9AB H 0.6600 0.6467 0.3909 0.084 Uiso 0.5 1 calc GR . P A 1
H9AC H 0.7872 0.7323 0.4538 0.084 Uiso 0.5 1 calc GR . P A 1
C10A C 0.5349(14) 0.5853(12) 0.1815(12) 0.061(4) Uani 0.5 1 d . . P A 1
H10A H 0.4801 0.5798 0.1122 0.091 Uiso 0.5 1 calc GR . P A 1
H10B H 0.4849 0.6027 0.2234 0.091 Uiso 0.5 1 calc GR . P A 1
H10C H 0.5652 0.5168 0.1907 0.091 Uiso 0.5 1 calc GR . P A 1
C1B C 0.7111(17) 0.7326(15) 0.1470(7) 0.032(5) Uani 0.5 1 d . . P A 2
C5B C 0.6326(13) 0.6705(13) 0.1834(12) 0.043(6) Uani 0.5 1 d G . P A 2
C4B C 0.6893(17) 0.6937(12) 0.2881(11) 0.046(4) Uani 0.5 1 d G . P A 2
C3B C 0.8028(15) 0.7703(12) 0.3165(7) 0.055(6) Uani 0.5 1 d G . P A 2
C2B C 0.8162(12) 0.7943(11) 0.2292(12) 0.041(4) Uani 0.5 1 d G . P A 2
C6B C 0.6960(18) 0.7177(14) 0.0421(11) 0.068(4) Uani 0.5 1 d . . P A 2
H6BA H 0.7606 0.6758 0.0310 0.102 Uiso 0.5 1 calc GR . P A 2
H6BB H 0.7082 0.7877 0.0248 0.102 Uiso 0.5 1 calc GR . P A 2
H6BC H 0.6092 0.6794 0.0009 0.102 Uiso 0.5 1 calc GR . P A 2
C7B C 0.9288(13) 0.8581(11) 0.2244(18) 0.091(5) Uani 0.5 1 d . . P A 2
H7BA H 0.9957 0.8132 0.2259 0.137 Uiso 0.5 1 calc GR . P A 2
H7BB H 0.9629 0.9183 0.2811 0.137 Uiso 0.5 1 calc GR . P A 2
H7BC H 0.9034 0.8856 0.1631 0.137 Uiso 0.5 1 calc GR . P A 2
C8B C 0.8996(16) 0.8111(18) 0.4182(11) 0.108(8) Uani 0.5 1 d . . P A 2
H8BA H 0.8617 0.7955 0.4665 0.163 Uiso 0.5 1 calc GR . P A 2
H8BB H 0.9247 0.8887 0.4283 0.163 Uiso 0.5 1 calc GR . P A 2
H8BC H 0.9760 0.7760 0.4268 0.163 Uiso 0.5 1 calc GR . P A 2
C9B C 0.647(3) 0.6310(14) 0.3547(15) 0.115(9) Uani 0.5 1 d . . P A 2
H9BA H 0.5613 0.6447 0.3523 0.173 Uiso 0.5 1 calc GR . P A 2
H9BB H 0.7091 0.6536 0.4228 0.173 Uiso 0.5 1 calc GR . P A 2
H9BC H 0.6438 0.5542 0.3320 0.173 Uiso 0.5 1 calc GR . P A 2
C10B C 0.5140(17) 0.5851(13) 0.1254(15) 0.075(5) Uani 0.5 1 d . . P A 2
H10D H 0.4804 0.5926 0.0563 0.113 Uiso 0.5 1 calc GR . P A 2
H10E H 0.4473 0.5943 0.1538 0.113 Uiso 0.5 1 calc GR . P A 2
H10F H 0.5383 0.5138 0.1290 0.113 Uiso 0.5 1 calc GR . P A 2
C11A C 0.6125(13) 0.9417(17) 0.4264(11) 0.032(3) Uani 0.5 1 d . U P A 1
C12A C 0.4996(17) 0.8634(11) 0.3804(11) 0.031(2) Uani 0.5 1 d . U P A 1
C13A C 0.4093(12) 0.9056(15) 0.3088(12) 0.028(2) Uani 0.5 1 d . U P A 1
C14A C 0.4640(16) 1.0101(15) 0.3092(10) 0.031(3) Uani 0.5 1 d . U P A 1
C15A C 0.590(2) 1.0322(17) 0.3799(15) 0.035(3) Uani 0.5 1 d . U P A 1
C16A C 0.7219(9) 0.9380(10) 0.5189(6) 0.051(2) Uani 0.5 1 d . . P A 1
H16A H 0.7168 0.9886 0.5743 0.076 Uiso 0.5 1 calc GR . P A 1
H16B H 0.8041 0.9576 0.5110 0.076 Uiso 0.5 1 calc GR . P A 1
H16C H 0.7166 0.8654 0.5323 0.076 Uiso 0.5 1 calc GR . P A 1
C17A C 0.4651(10) 0.7599(9) 0.4088(8) 0.055(2) Uani 0.5 1 d . . P A 1
H17A H 0.5433 0.7398 0.4536 0.083 Uiso 0.5 1 calc GR . P A 1
H17B H 0.4262 0.7034 0.3494 0.083 Uiso 0.5 1 calc GR . P A 1
H17C H 0.4033 0.7691 0.4420 0.083 Uiso 0.5 1 calc GR . P A 1
C18A C 0.2697(7) 0.8563(9) 0.2479(6) 0.047(2) Uani 0.5 1 d . . P A 1
H18A H 0.2629 0.7782 0.2324 0.071 Uiso 0.5 1 calc GR . P A 1
H18B H 0.2410 0.8834 0.1864 0.071 Uiso 0.5 1 calc GR . P A 1
H18C H 0.2151 0.8757 0.2856 0.071 Uiso 0.5 1 calc GR . P A 1
C19A C 0.3970(9) 1.0896(8) 0.2521(7) 0.046(2) Uani 0.5 1 d . . P A 1
H19A H 0.3109 1.0548 0.2059 0.070 Uiso 0.5 1 calc GR . P A 1
H19B H 0.4478 1.1156 0.2153 0.070 Uiso 0.5 1 calc GR . P A 1
H19C H 0.3887 1.1502 0.2981 0.070 Uiso 0.5 1 calc GR . P A 1
C20A C 0.6791(10) 1.1379(9) 0.4154(8) 0.050(2) Uani 0.5 1 d . . P A 1
H20A H 0.6730 1.1754 0.4766 0.074 Uiso 0.5 1 calc GR . P A 1
H20B H 0.6541 1.1817 0.3649 0.074 Uiso 0.5 1 calc GR . P A 1
H20C H 0.7682 1.1255 0.4279 0.074 Uiso 0.5 1 calc GR . P A 1
C11B C 0.561(2) 0.9050(16) 0.4112(11) 0.044(3) Uani 0.5 1 d . . P A 2
C12B C 0.441(2) 0.8742(11) 0.3404(16) 0.043(4) Uani 0.5 1 d . . P A 2
C13B C 0.4090(18) 0.959(2) 0.2882(10) 0.049(4) Uani 0.5 1 d . . P A 2
C14B C 0.515(2) 1.0389(12) 0.3308(17) 0.046(4) Uani 0.5 1 d . . P A 2
C15B C 0.611(2) 1.007(2) 0.4045(15) 0.050(6) Uani 0.5 1 d . . P A 2
C16B C 0.6154(16) 0.8480(15) 0.4951(9) 0.094(6) Uani 0.5 1 d . . P A 2
H16D H 0.6085 0.8877 0.5551 0.141 Uiso 0.5 1 calc GR . P A 2
H16E H 0.7065 0.8438 0.5063 0.141 Uiso 0.5 1 calc GR . P A 2
H16F H 0.5666 0.7755 0.4784 0.141 Uiso 0.5 1 calc GR . P A 2
C17B C 0.3406(15) 0.7739(12) 0.3185(12) 0.083(4) Uani 0.5 1 d . . P A 2
H17D H 0.3791 0.7240 0.3603 0.125 Uiso 0.5 1 calc GR . P A 2
H17E H 0.3133 0.7391 0.2489 0.125 Uiso 0.5 1 calc GR . P A 2
H17F H 0.2655 0.7945 0.3325 0.125 Uiso 0.5 1 calc GR . P A 2
C18B C 0.2788(12) 0.9663(14) 0.2134(10) 0.077(4) Uani 0.5 1 d . . P A 2
H18D H 0.2361 0.8947 0.1748 0.116 Uiso 0.5 1 calc GR . P A 2
H18E H 0.2909 1.0126 0.1691 0.116 Uiso 0.5 1 calc GR . P A 2
H18F H 0.2251 0.9967 0.2478 0.116 Uiso 0.5 1 calc GR . P A 2
C19B C 0.519(2) 1.1530(10) 0.3077(14) 0.113(7) Uani 0.5 1 d . . P A 2
H19D H 0.4516 1.1518 0.2436 0.169 Uiso 0.5 1 calc GR . P A 2
H19E H 0.6038 1.1769 0.3058 0.169 Uiso 0.5 1 calc GR . P A 2
H19F H 0.5040 1.2023 0.3592 0.169 Uiso 0.5 1 calc GR . P A 2
C20B C 0.7376(15) 1.073(2) 0.4693(15) 0.130(10) Uani 0.5 1 d . . P A 2
H20D H 0.7438 1.0831 0.5382 0.194 Uiso 0.5 1 calc GR . P A 2
H20E H 0.7451 1.1424 0.4505 0.194 Uiso 0.5 1 calc GR . P A 2
H20F H 0.8075 1.0352 0.4620 0.194 Uiso 0.5 1 calc GR . P A 2
C21A C 0.8653(17) 1.3698(16) 0.1293(14) 0.053(3) Uani 0.5 1 d . U P A 1
C22A C 0.9452(16) 1.3082(18) 0.0986(18) 0.053(4) Uani 0.5 1 d . U P A 1
C23A C 0.9970(12) 1.2533(12) 0.1737(19) 0.063(3) Uani 0.5 1 d . U P A 1
C24A C 0.9467(18) 1.2778(16) 0.2474(11) 0.057(3) Uani 0.5 1 d . U P A 1
C25A C 0.8602(15) 1.3494(11) 0.2175(14) 0.059(3) Uani 0.5 1 d . U P A 1
C26A C 0.7913(19) 1.4587(13) 0.0869(16) 0.100(5) Uani 0.5 1 d . U P A 1
H26A H 0.8451 1.5289 0.1187 0.150 Uiso 0.5 1 calc GR . P A 1
H26B H 0.7108 1.4563 0.0999 0.150 Uiso 0.5 1 calc GR . P A 1
H26C H 0.7713 1.4471 0.0155 0.150 Uiso 0.5 1 calc GR . P A 1
C27A C 0.979(2) 1.3341(17) 0.0126(15) 0.106(5) Uani 0.5 1 d . U P A 1
H27A H 0.9003 1.3444 -0.0396 0.159 Uiso 0.5 1 calc GR . P A 1
H27B H 1.0151 1.2748 -0.0133 0.159 Uiso 0.5 1 calc GR . P A 1
H27C H 1.0421 1.3998 0.0348 0.159 Uiso 0.5 1 calc GR . P A 1
C28A C 1.1088(16) 1.1920(15) 0.1808(18) 0.135(7) Uani 0.5 1 d . U P A 1
H28A H 1.1172 1.1768 0.1161 0.203 Uiso 0.5 1 calc GR . P A 1
H28B H 1.0925 1.1245 0.2013 0.203 Uiso 0.5 1 calc GR . P A 1
H28C H 1.1888 1.2352 0.2294 0.203 Uiso 0.5 1 calc GR . P A 1
C29A C 0.9853(19) 1.2319(18) 0.3376(12) 0.121(7) Uani 0.5 1 d . U P A 1
H29A H 0.9730 1.1536 0.3190 0.181 Uiso 0.5 1 calc GR . P A 1
H29B H 0.9321 1.2525 0.3761 0.181 Uiso 0.5 1 calc GR . P A 1
H29C H 1.0765 1.2590 0.3775 0.181 Uiso 0.5 1 calc GR . P A 1
C30A C 0.7893(18) 1.3961(14) 0.2827(14) 0.100(5) Uani 0.5 1 d . U P A 1
H30A H 0.8126 1.4743 0.2997 0.150 Uiso 0.5 1 calc GR . P A 1
H30B H 0.8140 1.3671 0.3433 0.150 Uiso 0.5 1 calc GR . P A 1
H30C H 0.6958 1.3767 0.2469 0.150 Uiso 0.5 1 calc GR . P A 1
C21B C 0.8771(17) 1.3760(12) 0.1679(13) 0.048(3) Uani 0.5 1 d . U P A 2
C22B C 0.9133(16) 1.3245(13) 0.0944(12) 0.042(4) Uani 0.5 1 d . U P A 2
C23B C 0.9851(10) 1.2370(10) 0.1268(8) 0.037(2) Uani 0.5 1 d . U P A 2
C24B C 0.9880(9) 1.2433(9) 0.2260(9) 0.0277(18) Uani 0.5 1 d . U P A 2
C25B C 0.9220(12) 1.3236(10) 0.2504(8) 0.0299(19) Uani 0.5 1 d . U P A 2
C26B C 0.8280(15) 1.4773(10) 0.1637(14) 0.094(5) Uani 0.5 1 d . U P A 2
H26D H 0.9005 1.5364 0.1862 0.140 Uiso 0.5 1 calc GR . P A 2
H26E H 0.7777 1.4865 0.2065 0.140 Uiso 0.5 1 calc GR . P A 2
H26F H 0.7726 1.4773 0.0956 0.140 Uiso 0.5 1 calc GR . P A 2
C27B C 0.8911(18) 1.3534(14) -0.0056(9) 0.098(6) Uani 0.5 1 d . U P A 2
H27D H 0.8166 1.3914 -0.0235 0.148 Uiso 0.5 1 calc GR . P A 2
H27E H 0.8742 1.2879 -0.0554 0.148 Uiso 0.5 1 calc GR . P A 2
H27F H 0.9680 1.3996 -0.0025 0.148 Uiso 0.5 1 calc GR . P A 2
C28B C 1.0436(10) 1.1536(10) 0.0767(9) 0.062(3) Uani 0.5 1 d . U P A 2
H28D H 0.9929 1.1356 0.0056 0.093 Uiso 0.5 1 calc GR . P A 2
H28E H 1.0427 1.0890 0.1045 0.093 Uiso 0.5 1 calc GR . P A 2
H28F H 1.1329 1.1828 0.0877 0.093 Uiso 0.5 1 calc GR . P A 2
C29B C 1.0624(12) 1.1750(10) 0.2941(9) 0.068(3) Uani 0.5 1 d . U P A 2
H29D H 1.0733 1.1100 0.2547 0.102 Uiso 0.5 1 calc GR . P A 2
H29E H 1.0147 1.1552 0.3352 0.102 Uiso 0.5 1 calc GR . P A 2
H29F H 1.1476 1.2156 0.3365 0.102 Uiso 0.5 1 calc GR . P A 2
C30B C 0.9190(13) 1.3596(12) 0.3512(8) 0.074(3) Uani 0.5 1 d . U P A 2
H30D H 1.0074 1.3850 0.3986 0.112 Uiso 0.5 1 calc GR . P A 2
H30E H 0.8799 1.2994 0.3708 0.112 Uiso 0.5 1 calc GR . P A 2
H30F H 0.8679 1.4179 0.3502 0.112 Uiso 0.5 1 calc GR . P A 2
Sm1 Sm 0.60010(2) 0.87452(2) 0.23853(2) 0.02684(8) Uani 1 1 d . . . . .
P1 P 0.6828(2) 1.04994(15) 0.15293(15) 0.0316(4) Uani 0.5 1 d . . P A 2
P2 P 0.56229(17) 0.93763(14) 0.02038(16) 0.0394(5) Uani 0.5 1 d . . P . .
P3 P 0.4750(3) 1.0170(2) 0.06754(17) 0.0594(7) Uani 0.5 1 d . . P A .
P4 P 0.7176(2) 1.02703(18) 0.01254(18) 0.0453(5) Uani 0.5 1 d . . P A .
P5 P 0.56533(18) 1.17397(16) 0.10264(16) 0.0377(4) Uani 0.5 1 d . . P . .
P6 P 0.6005(2) 1.15197(17) -0.03713(14) 0.0337(4) Uani 0.5 1 d . . P A .
Mo2B Mo 0.7668(6) 1.2028(6) 0.1387(3) 0.0226(7) Uani 0.25 1 d . U P A 2
C31 C 0.6615(7) 1.2115(7) -0.0336(5) 0.0296(15) Uani 0.5 1 d . . P A 2
O1 O 0.5977(5) 1.2234(4) -0.1131(4) 0.0345(11) Uiso 0.5 1 d . . P A 2
C33 C 0.8433(19) 1.0452(17) 0.0529(16) 0.050(4) Uiso 0.25 1 d . . P A 2
O3 O 0.8782(15) 0.9748(13) 0.0184(15) 0.063(4) Uani 0.25 1 d . . P A 2
C34 C 0.8301(15) 1.0790(13) 0.0094(12) 0.033(3) Uiso 0.25 1 d . . P A 1
O4 O 0.8634(12) 1.0168(12) -0.0379(10) 0.045(3) Uani 0.25 1 d . . P A 1
C32 C 0.7589(8) 1.0868(7) 0.2053(6) 0.0362(17) Uani 0.5 1 d . . P A 1
O2 O 0.7583(5) 1.0260(4) 0.2583(4) 0.0308(11) Uani 0.5 1 d . . P A 1
C35 C 0.6256(19) 1.2764(15) 0.1457(17) 0.031(5) Uiso 0.25 1 d . . P A 1
O5 O 0.5571(16) 1.3222(13) 0.1722(13) 0.049(5) Uiso 0.25 1 d . . P A 1
C36 C 0.6333(14) 1.2613(13) 0.1817(15) 0.029(4) Uani 0.25 1 d . . P A 2
O6 O 0.5652(11) 1.3032(10) 0.2115(10) 0.035(3) Uani 0.25 1 d . . P A 2
C37 C 0.2016(10) 0.5349(7) 0.3395(7) 0.096(3) Uani 0.62 1 d . U P B 1
C38 C 0.1849(8) 0.5202(7) 0.2401(7) 0.083(3) Uani 0.62 1 d G U P B 1
H38 H 0.1280 0.5584 0.1982 0.100 Uiso 0.62 1 calc R . P B 1
C39 C 0.2513(9) 0.4498(7) 0.2021(6) 0.096(3) Uani 0.62 1 d G U P B 1
H39 H 0.2399 0.4397 0.1341 0.115 Uiso 0.62 1 calc R . P B 1
C40 C 0.3345(9) 0.3939(7) 0.2634(9) 0.107(3) Uani 0.62 1 d G U P B 1
H40 H 0.3799 0.3458 0.2374 0.129 Uiso 0.62 1 calc R . P B 1
C41 C 0.3512(10) 0.4086(8) 0.3628(8) 0.134(5) Uani 0.62 1 d G U P B 1
H41 H 0.4080 0.3704 0.4047 0.161 Uiso 0.62 1 calc R . P B 1
C42 C 0.2847(12) 0.4791(9) 0.4009(6) 0.116(4) Uani 0.62 1 d G U P B 1
H42 H 0.2962 0.4891 0.4688 0.139 Uiso 0.62 1 calc R . P B 1
C43 C 0.131(2) 0.6110(18) 0.3806(17) 0.138(6) Uani 0.62 1 d . U P B 1
H43A H 0.1202 0.6706 0.3455 0.207 Uiso 0.62 1 calc GR . P B 1
H43B H 0.1813 0.6388 0.4510 0.207 Uiso 0.62 1 calc GR . P B 1
H43C H 0.0465 0.5737 0.3724 0.207 Uiso 0.62 1 calc GR . P B 1
C44 C 0.2772(15) 0.4903(12) 0.3710(12) 0.106(5) Uani 0.38 1 d . U P C 2
C45 C 0.2179(16) 0.4987(12) 0.2730(11) 0.093(5) Uani 0.38 1 d DG U P C 2
H45 H 0.2477 0.4656 0.2243 0.112 Uiso 0.38 1 calc R . P C 2
C46 C 0.1150(15) 0.5554(12) 0.2464(10) 0.100(5) Uani 0.38 1 d G U P C 2
H46 H 0.0745 0.5611 0.1794 0.120 Uiso 0.38 1 calc R . P C 2
C47 C 0.0714(15) 0.6038(13) 0.3178(13) 0.107(5) Uani 0.38 1 d G U P C 2
H47 H 0.0011 0.6425 0.2996 0.128 Uiso 0.38 1 calc R . P C 2
C48 C 0.1306(19) 0.5954(14) 0.4157(12) 0.114(6) Uani 0.38 1 d G U P C 2
H48 H 0.1008 0.6285 0.4645 0.137 Uiso 0.38 1 calc R . P C 2
C49 C 0.2335(18) 0.5387(13) 0.4424(10) 0.108(5) Uani 0.38 1 d DG U P C 2
H49 H 0.2740 0.5330 0.5093 0.130 Uiso 0.38 1 calc R . P C 2
C50 C 0.388(3) 0.444(2) 0.400(2) 0.131(8) Uani 0.38 1 d D U P C 2
H50A H 0.4160 0.4452 0.4711 0.197 Uiso 0.38 1 calc R . P C 2
H50B H 0.3698 0.3703 0.3636 0.197 Uiso 0.38 1 calc R . P C 2
H50C H 0.4560 0.4852 0.3863 0.197 Uiso 0.38 1 calc R . P C 2
Mo1B Mo 0.7951(3) 1.1748(3) 0.1187(9) 0.0297(6) Uani 0.25 1 d . U P A 2
Mo1A Mo 0.7598(7) 1.2141(6) 0.1075(9) 0.0278(11) Uani 0.25 1 d . U P A 1
Mo2A Mo 0.7801(5) 1.1955(7) 0.0848(4) 0.0237(7) Uani 0.25 1 d . U P A 1


_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
C1A C2A 1.39(2) . ?
C1A C5A 1.38(2) . ?
C1A C6A 1.52(2) . ?
C1A Sm1 2.74(2) . ?
C2A C3A 1.39(2) . ?
C2A C7A 1.55(2) . ?
C2A Sm1 2.74(2) . ?
C3A C4A 1.41(2) . ?
C3A C8A 1.515(17) . ?
C3A Sm1 2.697(16) . ?
C4A C5A 1.42(2) . ?
C4A C9A 1.50(2) . ?
C4A Sm1 2.694(16) . ?
C5A C10A 1.47(2) . ?
C5A Sm1 2.71(2) . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C1B C5B 1.4200 . ?
C1B C2B 1.4200 . ?
C1B C6B 1.474(17) . ?
C1B Sm1 2.73(2) . ?
C5B C4B 1.4200 . ?
C5B C10B 1.528(18) . ?
C5B Sm1 2.707(19) . ?
C4B C3B 1.4200 . ?
C4B C9B 1.524(17) . ?
C4B Sm1 2.706(12) . ?
C3B C2B 1.4200 . ?
C3B C8B 1.490(14) . ?
C3B Sm1 2.731(13) . ?
C2B C7B 1.463(18) . ?
C2B Sm1 2.746(15) . ?
C6B H6BA 0.9800 . ?
C6B H6BB 0.9800 . ?
C6B H6BC 0.9800 . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11A C12A 1.420(16) . ?
C11A C15A 1.43(2) . ?
C11A C16A 1.494(18) . ?
C11A Sm1 2.718(14) . ?
C12A C13A 1.40(2) . ?
C12A C17A 1.505(17) . ?
C12A Sm1 2.708(10) . ?
C13A C14A 1.42(2) . ?
C13A C18A 1.519(14) . ?
C13A Sm1 2.706(10) . ?
C14A C15A 1.40(2) . ?
C14A C19A 1.508(18) . ?
C14A Sm1 2.725(13) . ?
C15A C20A 1.50(2) . ?
C15A Sm1 2.70(2) . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C11B C12B 1.36(2) . ?
C11B C15B 1.41(3) . ?
C11B C16B 1.506(18) . ?
C11B Sm1 2.701(12) . ?
C12B C13B 1.42(2) . ?
C12B C17B 1.536(19) . ?
C12B Sm1 2.694(12) . ?
C13B C14B 1.38(3) . ?
C13B C18B 1.51(2) . ?
C13B Sm1 2.740(12) . ?
C14B C15B 1.38(3) . ?
C14B C19B 1.55(2) . ?
C14B Sm1 2.748(13) . ?
C15B C20B 1.48(3) . ?
C15B Sm1 2.710(18) . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21A C22A 1.39(2) . ?
C21A C25A 1.38(2) . ?
C21A C26A 1.55(2) . ?
C21A Mo1A 2.136(19) . ?
C21A Mo2A 2.24(2) . ?
C22A C23A 1.39(4) . ?
C22A C27A 1.51(3) . ?
C22A Mo1A 2.35(2) . ?
C22A Mo2A 2.16(2) . ?
C23A C24A 1.39(3) . ?
C23A C28A 1.52(2) . ?
C23A Mo1A 2.457(14) . ?
C23A Mo2A 2.302(14) . ?
C24A C25A 1.40(2) . ?
C24A C29A 1.48(2) . ?
C24A Mo1A 2.335(15) . ?
C24A Mo2A 2.465(13) . ?
C25A C30A 1.53(2) . ?
C25A Mo1A 2.094(14) . ?
C25A Mo2A 2.400(13) . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C21B C22B 1.38(3) . ?
C21B C25B 1.44(2) . ?
C21B C26B 1.46(2) . ?
C21B Mo2B 2.334(18) . ?
C21B Mo1B 2.552(16) . ?
C22B C23B 1.48(2) . ?
C22B C27B 1.517(19) . ?
C22B Mo2B 2.472(18) . ?
C22B Mo1B 2.368(17) . ?
C23B C24B 1.440(14) . ?
C23B C28B 1.526(16) . ?
C23B Mo2B 2.507(12) . ?
C23B Mo1B 2.151(12) . ?
C24B C25B 1.392(16) . ?
C24B C29B 1.513(13) . ?
C24B Mo2B 2.321(10) . ?
C24B Mo1B 2.184(9) . ?
C25B C30B 1.497(14) . ?
C25B Mo2B 2.201(10) . ?
C25B Mo1B 2.418(12) . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
Sm1 O1 2.409(5) 2_675 ?
Sm1 O2 2.408(5) . ?
P1 P2 2.154(3) . ?
P1 P3 2.186(3) . ?
P1 P4 2.214(3) . ?
P1 P5 2.206(3) . ?
P1 Mo2B 2.161(6) . ?
P1 Mo1B 2.168(7) . ?
P2 P2 2.230(3) 2_675 ?
P2 P3 1.702(4) . ?
P2 P3 1.446(4) 2_675 ?
P2 P4 2.035(3) . ?
P2 P5 2.094(3) 2_675 ?
P2 P6 2.166(3) 2_675 ?
P3 P2 1.446(4) 2_675 ?
P3 P3 2.236(5) 2_675 ?
P3 P4 2.037(3) 2_675 ?
P3 P5 2.063(3) . ?
P3 P6 2.165(4) 2_675 ?
P4 P3 2.037(3) 2_675 ?
P4 P6 2.211(3) . ?
P4 Mo2B 2.564(7) . ?
P4 C33 1.30(2) . ?
P4 O3 1.951(15) . ?
P4 C34 1.386(16) . ?
P4 O4 2.016(13) . ?
P4 Mo1B 2.147(8) . ?
P4 Mo1A 2.490(9) . ?
P4 Mo2A 2.182(8) . ?
P5 P2 2.094(3) 2_675 ?
P5 P6 2.207(3) . ?
P5 Mo2B 2.106(6) . ?
P5 C35 1.362(19) . ?
P5 O5 2.036(17) . ?
P5 C36 1.416(15) . ?
P5 O6 2.117(11) . ?
P5 Mo1B 2.493(6) . ?
P5 Mo1A 2.159(9) . ?
P5 Mo2A 2.497(5) . ?
P6 Sm1 2.9806(18) 2_675 ?
P6 P2 2.166(3) 2_675 ?
P6 P3 2.165(4) 2_675 ?
P6 Mo2B 2.550(5) . ?
P6 C31 0.955(8) . ?
P6 O1 1.545(6) . ?
P6 Mo1B 2.510(7) . ?
P6 Mo1A 2.219(9) . ?
P6 Mo2A 2.133(6) . ?
Mo2B C31 2.425(9) . ?
Mo2B C36 1.97(2) . ?
Mo2B Mo1B 0.606(7) . ?
C31 O1 1.184(9) . ?
C31 Mo1B 2.370(11) . ?
O1 Sm1 2.409(5) 2_675 ?
C33 O3 1.13(2) . ?
C33 Mo1B 2.00(2) . ?
C34 O4 1.15(2) . ?
C34 Mo1A 2.440(19) . ?
C34 Mo2A 1.959(18) . ?
C32 O2 1.186(10) . ?
C32 Mo1A 2.338(14) . ?
C32 Mo2A 2.478(11) . ?
C35 O5 1.14(2) . ?
C35 Mo1A 1.97(2) . ?
C35 Mo2A 2.44(2) . ?
C36 O6 1.14(2) . ?
C36 Mo1B 2.56(2) . ?
C37 C38 1.3900 . ?
C37 C42 1.3900 . ?
C37 C43 1.49(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.3900 . ?
C39 H39 0.9500 . ?
C39 C40 1.3900 . ?
C40 H40 0.9500 . ?
C40 C41 1.3900 . ?
C41 H41 0.9500 . ?
C41 C42 1.3900 . ?
C42 H42 0.9500 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 C45 1.3900 . ?
C44 C49 1.3900 . ?
C44 C50 1.38(3) . ?
C45 H45 0.9500 . ?
C45 C46 1.3900 . ?
C46 H46 0.9500 . ?
C46 C47 1.3900 . ?
C47 H47 0.9500 . ?
C47 C48 1.3900 . ?
C48 H48 0.9500 . ?
C48 C49 1.3900 . ?
C49 H49 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
Mo1A Mo2A 0.508(9) . ?

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
C2A C1A C6A 123.0(16) . . ?
C2A C1A Sm1 75.2(10) . . ?
C5A C1A C2A 108.7(14) . . ?
C5A C1A C6A 128.0(19) . . ?
C5A C1A Sm1 74.0(8) . . ?
C6A C1A Sm1 122.3(13) . . ?
C1A C2A C7A 129.8(14) . . ?
C1A C2A Sm1 75.4(11) . . ?
C3A C2A C1A 109.1(14) . . ?
C3A C2A C7A 120.9(16) . . ?
C3A C2A Sm1 73.5(10) . . ?
C7A C2A Sm1 121.6(12) . . ?
C2A C3A C4A 107.0(12) . . ?
C2A C3A C8A 128.5(16) . . ?
C2A C3A Sm1 77.0(11) . . ?
C4A C3A C8A 123.9(17) . . ?
C4A C3A Sm1 74.7(9) . . ?
C8A C3A Sm1 121.5(10) . . ?
C3A C4A C5A 108.0(12) . . ?
C3A C4A C9A 127.7(15) . . ?
C3A C4A Sm1 75.0(9) . . ?
C5A C4A C9A 122.6(16) . . ?
C5A C4A Sm1 75.4(10) . . ?
C9A C4A Sm1 127.6(10) . . ?
C1A C5A C4A 107.2(13) . . ?
C1A C5A C10A 124(2) . . ?
C1A C5A Sm1 76.7(9) . . ?
C4A C5A C10A 128.8(18) . . ?
C4A C5A Sm1 74.2(9) . . ?
C10A C5A Sm1 116.3(12) . . ?
C1A C6A H6AA 109.5 . . ?
C1A C6A H6AB 109.5 . . ?
C1A C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C2A C7A H7AA 109.5 . . ?
C2A C7A H7AB 109.5 . . ?
C2A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C3A C8A H8AA 109.5 . . ?
C3A C8A H8AB 109.5 . . ?
C3A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C4A C9A H9AA 109.5 . . ?
C4A C9A H9AB 109.5 . . ?
C4A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C5A C10A H10A 109.5 . . ?
C5A C10A H10B 109.5 . . ?
C5A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C5B C1B C2B 108.0 . . ?
C5B C1B C6B 123.9(14) . . ?
C5B C1B Sm1 73.9(5) . . ?
C2B C1B C6B 127.1(14) . . ?
C2B C1B Sm1 75.6(6) . . ?
C6B C1B Sm1 125.2(12) . . ?
C1B C5B C4B 108.0 . . ?
C1B C5B C10B 128.7(15) . . ?
C1B C5B Sm1 75.8(6) . . ?
C4B C5B C10B 123.1(15) . . ?
C4B C5B Sm1 74.8(6) . . ?
C10B C5B Sm1 119.4(12) . . ?
C5B C4B C3B 108.0 . . ?
C5B C4B C9B 124.3(17) . . ?
C5B C4B Sm1 74.8(7) . . ?
C3B C4B C9B 126.8(17) . . ?
C3B C4B Sm1 75.8(6) . . ?
C9B C4B Sm1 124.0(9) . . ?
C4B C3B C2B 108.0 . . ?
C4B C3B C8B 127.0(17) . . ?
C4B C3B Sm1 73.9(6) . . ?
C2B C3B C8B 124.7(17) . . ?
C2B C3B Sm1 75.6(6) . . ?
C8B C3B Sm1 121.2(9) . . ?
C1B C2B C3B 108.0 . . ?
C1B C2B C7B 125.7(15) . . ?
C1B C2B Sm1 74.4(7) . . ?
C3B C2B C7B 125.7(16) . . ?
C3B C2B Sm1 74.4(6) . . ?
C7B C2B Sm1 124.4(10) . . ?
C1B C6B H6BA 109.5 . . ?
C1B C6B H6BB 109.5 . . ?
C1B C6B H6BC 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
C2B C7B H7BA 109.5 . . ?
C2B C7B H7BB 109.5 . . ?
C2B C7B H7BC 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
C3B C8B H8BA 109.5 . . ?
C3B C8B H8BB 109.5 . . ?
C3B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C4B C9B H9BA 109.5 . . ?
C4B C9B H9BB 109.5 . . ?
C4B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C5B C10B H10D 109.5 . . ?
C5B C10B H10E 109.5 . . ?
C5B C10B H10F 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C12A C11A C15A 107.4(18) . . ?
C12A C11A C16A 125.1(19) . . ?
C12A C11A Sm1 74.4(8) . . ?
C15A C11A C16A 126.4(16) . . ?
C15A C11A Sm1 74.1(11) . . ?
C16A C11A Sm1 126.4(8) . . ?
C11A C12A C17A 129.4(17) . . ?
C11A C12A Sm1 75.2(8) . . ?
C13A C12A C11A 107.9(16) . . ?
C13A C12A C17A 122.1(15) . . ?
C13A C12A Sm1 74.9(7) . . ?
C17A C12A Sm1 123.2(7) . . ?
C12A C13A C14A 108.8(10) . . ?
C12A C13A C18A 127.2(17) . . ?
C12A C13A Sm1 75.1(7) . . ?
C14A C13A C18A 123.7(19) . . ?
C14A C13A Sm1 75.6(7) . . ?
C18A C13A Sm1 121.2(6) . . ?
C13A C14A C19A 127.0(17) . . ?
C13A C14A Sm1 74.1(7) . . ?
C15A C14A C13A 108.0(14) . . ?
C15A C14A C19A 124.7(19) . . ?
C15A C14A Sm1 74.2(10) . . ?
C19A C14A Sm1 122.0(8) . . ?
C11A C15A C20A 124.3(18) . . ?
C11A C15A Sm1 75.3(10) . . ?
C14A C15A C11A 107.9(17) . . ?
C14A C15A C20A 127.0(19) . . ?
C14A C15A Sm1 75.9(10) . . ?
C20A C15A Sm1 123.4(13) . . ?
C11A C16A H16A 109.5 . . ?
C11A C16A H16B 109.5 . . ?
C11A C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C12A C17A H17A 109.5 . . ?
C12A C17A H17B 109.5 . . ?
C12A C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C13A C18A H18A 109.5 . . ?
C13A C18A H18B 109.5 . . ?
C13A C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C14A C19A H19A 109.5 . . ?
C14A C19A H19B 109.5 . . ?
C14A C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C15A C20A H20A 109.5 . . ?
C15A C20A H20B 109.5 . . ?
C15A C20A H20C 109.5 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C12B C11B C15B 108.8(14) . . ?
C12B C11B C16B 124(2) . . ?
C12B C11B Sm1 75.1(7) . . ?
C15B C11B C16B 126(2) . . ?
C15B C11B Sm1 75.3(9) . . ?
C16B C11B Sm1 126.3(8) . . ?
C11B C12B C13B 108.6(15) . . ?
C11B C12B C17B 131(2) . . ?
C11B C12B Sm1 75.7(8) . . ?
C13B C12B C17B 120(2) . . ?
C13B C12B Sm1 76.6(8) . . ?
C17B C12B Sm1 118.7(8) . . ?
C12B C13B C18B 127(3) . . ?
C12B C13B Sm1 73.0(8) . . ?
C14B C13B C12B 105.7(18) . . ?
C14B C13B C18B 127(2) . . ?
C14B C13B Sm1 75.8(8) . . ?
C18B C13B Sm1 123.6(8) . . ?
C13B C14B C15B 111(2) . . ?
C13B C14B C19B 125(3) . . ?
C13B C14B Sm1 75.1(8) . . ?
C15B C14B C19B 124(2) . . ?
C15B C14B Sm1 73.8(10) . . ?
C19B C14B Sm1 123.5(9) . . ?
C11B C15B C20B 127(3) . . ?
C11B C15B Sm1 74.6(9) . . ?
C14B C15B C11B 106.3(19) . . ?
C14B C15B C20B 127(3) . . ?
C14B C15B Sm1 76.9(9) . . ?
C20B C15B Sm1 118.0(13) . . ?
C11B C16B H16D 109.5 . . ?
C11B C16B H16E 109.5 . . ?
C11B C16B H16F 109.5 . . ?
H16D C16B H16E 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C12B C17B H17D 109.5 . . ?
C12B C17B H17E 109.5 . . ?
C12B C17B H17F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C13B C18B H18D 109.5 . . ?
C13B C18B H18E 109.5 . . ?
C13B C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C14B C19B H19D 109.5 . . ?
C14B C19B H19E 109.5 . . ?
C14B C19B H19F 109.5 . . ?
H19D C19B H19E 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C15B C20B H20D 109.5 . . ?
C15B C20B H20E 109.5 . . ?
C15B C20B H20F 109.5 . . ?
H20D C20B H20E 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C22A C21A C26A 132(2) . . ?
C22A C21A Mo1A 80.8(13) . . ?
C22A C21A Mo2A 68.6(12) . . ?
C25A C21A C22A 111(2) . . ?
C25A C21A C26A 117(2) . . ?
C25A C21A Mo1A 69.3(9) . . ?
C25A C21A Mo2A 79.0(9) . . ?
C26A C21A Mo1A 118.9(12) . . ?
C26A C21A Mo2A 123.2(12) . . ?
Mo1A C21A Mo2A 13.0(3) . . ?
C21A C22A C23A 105.2(19) . . ?
C21A C22A C27A 117(2) . . ?
C21A C22A Mo1A 63.7(11) . . ?
C21A C22A Mo2A 74.8(11) . . ?
C23A C22A C27A 135.5(19) . . ?
C23A C22A Mo1A 77.4(12) . . ?
C23A C22A Mo2A 77.4(12) . . ?
C27A C22A Mo1A 132.4(15) . . ?
C27A C22A Mo2A 124.6(15) . . ?
Mo2A C22A Mo1A 12.0(2) . . ?
C22A C23A C24A 110.1(13) . . ?
C22A C23A C28A 123(2) . . ?
C22A C23A Mo1A 69.1(9) . . ?
C22A C23A Mo2A 66.5(9) . . ?
C24A C23A C28A 126(2) . . ?
C24A C23A Mo1A 68.4(8) . . ?
C24A C23A Mo2A 79.5(8) . . ?
C28A C23A Mo1A 137.4(11) . . ?
C28A C23A Mo2A 128.3(10) . . ?
Mo2A C23A Mo1A 11.7(2) . . ?
C23A C24A C25A 107.0(14) . . ?
C23A C24A C29A 122(2) . . ?
C23A C24A Mo1A 77.9(8) . . ?
C23A C24A Mo2A 66.7(8) . . ?
C25A C24A C29A 131(2) . . ?
C25A C24A Mo1A 62.4(7) . . ?
C25A C24A Mo2A 70.8(7) . . ?
C29A C24A Mo1A 125.2(11) . . ?
C29A C24A Mo2A 127.4(11) . . ?
Mo1A C24A Mo2A 11.7(2) . . ?
C21A C25A C24A 106.6(16) . . ?
C21A C25A C30A 132(2) . . ?
C21A C25A Mo1A 72.5(9) . . ?
C21A C25A Mo2A 66.5(9) . . ?
C24A C25A C30A 121(2) . . ?
C24A C25A Mo1A 81.2(8) . . ?
C24A C25A Mo2A 75.8(8) . . ?
C30A C25A Mo1A 116.5(10) . . ?
C30A C25A Mo2A 126.8(10) . . ?
Mo1A C25A Mo2A 10.4(3) . . ?
C21A C26A H26A 109.5 . . ?
C21A C26A H26B 109.5 . . ?
C21A C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C22A C27A H27A 109.5 . . ?
C22A C27A H27B 109.5 . . ?
C22A C27A H27C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C23A C28A H28A 109.5 . . ?
C23A C28A H28B 109.5 . . ?
C23A C28A H28C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C24A C29A H29A 109.5 . . ?
C24A C29A H29B 109.5 . . ?
C24A C29A H29C 109.5 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C25A C30A H30A 109.5 . . ?
C25A C30A H30B 109.5 . . ?
C25A C30A H30C 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
C22B C21B C25B 107.2(13) . . ?
C22B C21B C26B 122(2) . . ?
C22B C21B Mo2B 78.9(9) . . ?
C22B C21B Mo1B 66.5(9) . . ?
C25B C21B C26B 129.2(17) . . ?
C25B C21B Mo2B 66.5(8) . . ?
C25B C21B Mo1B 68.1(8) . . ?
C26B C21B Mo2B 129.9(13) . . ?
C26B C21B Mo1B 140.0(11) . . ?
Mo2B C21B Mo1B 13.31(19) . . ?
C21B C22B C23B 110.9(14) . . ?
C21B C22B C27B 126.6(18) . . ?
C21B C22B Mo2B 67.9(11) . . ?
C21B C22B Mo1B 81.2(12) . . ?
C23B C22B C27B 122(2) . . ?
C23B C22B Mo2B 74.0(8) . . ?
C23B C22B Mo1B 63.1(7) . . ?
C27B C22B Mo2B 127.5(9) . . ?
C27B C22B Mo1B 123.9(9) . . ?
Mo1B C22B Mo2B 14.18(18) . . ?
C22B C23B C28B 133.6(13) . . ?
C22B C23B Mo2B 71.4(9) . . ?
C22B C23B Mo1B 79.0(8) . . ?
C24B C23B C22B 102.7(13) . . ?
C24B C23B C28B 123.6(12) . . ?
C24B C23B Mo2B 65.7(6) . . ?
C24B C23B Mo1B 71.8(6) . . ?
C28B C23B Mo2B 124.3(8) . . ?
C28B C23B Mo1B 112.2(8) . . ?
Mo1B C23B Mo2B 12.13(18) . . ?
C23B C24B C29B 122.6(13) . . ?
C23B C24B Mo2B 79.9(6) . . ?
C23B C24B Mo1B 69.4(6) . . ?
C25B C24B C23B 111.0(11) . . ?
C25B C24B C29B 126.4(13) . . ?
C25B C24B Mo2B 67.4(6) . . ?
C25B C24B Mo1B 81.8(7) . . ?
C29B C24B Mo2B 123.1(8) . . ?
C29B C24B Mo1B 118.9(7) . . ?
Mo1B C24B Mo2B 15.1(2) . . ?
C21B C25B C30B 126.4(15) . . ?
C21B C25B Mo2B 76.6(8) . . ?
C21B C25B Mo1B 78.4(7) . . ?
C24B C25B C21B 108.2(10) . . ?
C24B C25B C30B 124.7(13) . . ?
C24B C25B Mo2B 76.8(6) . . ?
C24B C25B Mo1B 63.4(5) . . ?
C30B C25B Mo2B 120.7(8) . . ?
C30B C25B Mo1B 130.9(8) . . ?
Mo2B C25B Mo1B 14.09(16) . . ?
C21B C26B H26D 109.5 . . ?
C21B C26B H26E 109.5 . . ?
C21B C26B H26F 109.5 . . ?
H26D C26B H26E 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C22B C27B H27D 109.5 . . ?
C22B C27B H27E 109.5 . . ?
C22B C27B H27F 109.5 . . ?
H27D C27B H27E 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C23B C28B H28D 109.5 . . ?
C23B C28B H28E 109.5 . . ?
C23B C28B H28F 109.5 . . ?
H28D C28B H28E 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C24B C29B H29D 109.5 . . ?
C24B C29B H29E 109.5 . . ?
C24B C29B H29F 109.5 . . ?
H29D C29B H29E 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C25B C30B H30D 109.5 . . ?
C25B C30B H30E 109.5 . . ?
C25B C30B H30F 109.5 . . ?
H30D C30B H30E 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C3A Sm1 C5A 50.0(4) . . ?
C3A Sm1 C12A 107.8(6) . . ?
C3A Sm1 C13A 137.8(7) . . ?
C3A Sm1 C15A 112.5(6) . . ?
C4A Sm1 C3A 30.3(5) . . ?
C4A Sm1 C5A 30.4(5) . . ?
C4A Sm1 C12A 87.1(5) . . ?
C4A Sm1 C13A 114.5(7) . . ?
C4A Sm1 C15A 115.6(6) . . ?
C4B Sm1 C5B 30.42(15) . . ?
C12A Sm1 C5A 98.5(5) . . ?
C13A Sm1 C5A 115.8(6) . . ?
C13A Sm1 C12A 30.0(4) . . ?
C15A Sm1 C5A 141.9(7) . . ?
C15A Sm1 C12A 50.3(6) . . ?
C15A Sm1 C13A 49.9(5) . . ?
C11B Sm1 C5B 111.8(5) . . ?
C11B Sm1 C4B 86.1(4) . . ?
C12B Sm1 C5B 108.9(5) . . ?
C12B Sm1 C4B 94.5(5) . . ?
C12B Sm1 C11B 29.2(5) . . ?
O1 Sm1 C5B 70.5(3) 2_675 . ?
O1 Sm1 C4B 93.0(4) 2_675 . ?
O1 Sm1 C11B 107.2(6) 2_675 . ?
O1 Sm1 C12B 78.8(5) 2_675 . ?
O2 Sm1 C3A 76.4(4) . . ?
O2 Sm1 C4A 105.8(4) . . ?
O2 Sm1 C5A 122.2(3) . . ?
O2 Sm1 C12A 119.5(3) . . ?
O2 Sm1 C13A 118.6(4) . . ?
O2 Sm1 C15A 71.8(5) . . ?
P2 P1 Sm1 79.47(8) . . ?
P2 P1 P3 46.17(11) . . ?
P2 P1 P4 55.51(10) . . ?
P2 P1 P5 89.51(10) . . ?
P2 P1 Mo2B 118.35(16) . . ?
P2 P1 Mo1B 110.7(3) . . ?
P3 P1 Sm1 79.01(9) . . ?
P3 P1 P4 88.91(11) . . ?
P3 P1 P5 56.03(11) . . ?
P4 P1 Sm1 124.83(10) . . ?
P5 P1 Sm1 124.01(10) . . ?
P5 P1 P4 88.80(11) . . ?
Mo2B P1 Sm1 161.96(15) . . ?
Mo2B P1 P3 110.7(2) . . ?
Mo2B P1 P4 71.74(17) . . ?
Mo2B P1 P5 57.7(2) . . ?
Mo2B P1 Mo1B 16.10(18) . . ?
Mo1B P1 Sm1 164.20(17) . . ?
Mo1B P1 P3 116.79(18) . . ?
Mo1B P1 P4 58.7(3) . . ?
Mo1B P1 P5 69.50(13) . . ?
P1 P2 Sm1 61.04(7) . . ?
P1 P2 P2 88.76(12) . 2_675 ?
P1 P2 P6 112.97(13) . 2_675 ?
P2 P2 Sm1 115.62(16) 2_675 . ?
P3 P2 Sm1 165.35(18) 2_675 . ?
P3 P2 Sm1 75.20(12) . . ?
P3 P2 P1 67.90(12) . . ?
P3 P2 P1 114.17(15) 2_675 . ?
P3 P2 P2 49.73(16) 2_675 2_675 ?
P3 P2 P2 40.43(12) . 2_675 ?
P3 P2 P3 90.16(16) 2_675 . ?
P3 P2 P4 110.78(13) . . ?
P3 P2 P4 69.27(15) 2_675 . ?
P3 P2 P5 68.49(14) 2_675 2_675 ?
P3 P2 P5 108.70(13) . 2_675 ?
P3 P2 P6 66.83(12) . 2_675 ?
P3 P2 P6 112.61(14) 2_675 2_675 ?
P4 P2 Sm1 116.03(10) . . ?
P4 P2 P1 63.74(9) . . ?
P4 P2 P2 92.36(13) . 2_675 ?
P4 P2 P5 120.91(15) . 2_675 ?
P4 P2 P6 176.68(15) . 2_675 ?
P5 P2 Sm1 115.37(10) 2_675 . ?
P5 P2 P1 175.32(15) 2_675 . ?
P5 P2 P2 90.40(11) 2_675 2_675 ?
P5 P2 P6 62.38(9) 2_675 2_675 ?
P6 P2 Sm1 61.45(7) 2_675 . ?
P6 P2 P2 87.08(13) 2_675 2_675 ?
P1 P3 Sm1 60.88(9) . . ?
P1 P3 P3 87.08(17) . 2_675 ?
P2 P3 Sm1 165.0(2) 2_675 . ?
P2 P3 Sm1 75.19(12) . . ?
P2 P3 P1 65.92(13) . . ?
P2 P3 P1 113.66(16) 2_675 . ?
P2 P3 P2 89.85(16) 2_675 . ?
P2 P3 P3 40.30(14) . 2_675 ?
P2 P3 P3 49.55(14) 2_675 2_675 ?
P2 P3 P4 69.11(15) 2_675 2_675 ?
P2 P3 P4 110.63(15) . 2_675 ?
P2 P3 P5 70.79(14) 2_675 . ?
P2 P3 P5 108.88(15) . . ?
P2 P3 P6 66.90(13) . 2_675 ?
P2 P3 P6 112.49(15) 2_675 2_675 ?
P3 P3 Sm1 115.5(2) 2_675 . ?
P4 P3 Sm1 115.39(12) 2_675 . ?
P4 P3 P1 175.15(19) 2_675 . ?
P4 P3 P3 92.15(16) 2_675 2_675 ?
P4 P3 P5 122.34(19) 2_675 . ?
P4 P3 P6 63.41(11) 2_675 2_675 ?
P5 P3 Sm1 114.13(11) . . ?
P5 P3 P1 62.48(10) . . ?
P5 P3 P3 91.92(16) . 2_675 ?
P5 P3 P6 174.21(19) . 2_675 ?
P6 P3 Sm1 61.45(9) 2_675 . ?
P6 P3 P1 111.76(17) 2_675 . ?
P6 P3 P3 87.07(17) 2_675 2_675 ?
P1 P4 Mo2B 53.18(13) . . ?
P2 P4 P1 60.75(11) . . ?
P2 P4 P3 41.62(10) . 2_675 ?
P2 P4 P6 90.93(11) . . ?
P2 P4 Mo2B 106.81(16) . . ?
P2 P4 Mo1B 116.4(3) . . ?
P2 P4 Mo1A 112.4(3) . . ?
P2 P4 Mo2A 122.31(18) . . ?
P3 P4 P1 91.48(12) 2_675 . ?
P3 P4 P6 61.12(12) 2_675 . ?
P3 P4 Mo2B 112.3(2) 2_675 . ?
P3 P4 Mo1B 122.52(18) 2_675 . ?
P3 P4 Mo1A 109.8(2) 2_675 . ?
P3 P4 Mo2A 115.9(2) 2_675 . ?
P6 P4 P1 91.03(11) . . ?
P6 P4 Mo2B 64.1(2) . . ?
P6 P4 Mo1A 56.0(2) . . ?
C33 P4 P1 96.1(9) . . ?
C33 P4 P2 140.4(10) . . ?
C33 P4 P3 171.1(9) . 2_675 ?
C33 P4 P6 123.2(10) . . ?
C33 P4 Mo2B 76.1(9) . . ?
C33 P4 O3 33.8(10) . . ?
C33 P4 Mo1B 65.7(9) . . ?
O3 P4 P1 115.3(7) . . ?
O3 P4 P2 124.5(6) . . ?
O3 P4 P3 137.8(5) . 2_675 ?
O3 P4 P6 142.6(6) . . ?
O3 P4 Mo2B 109.9(5) . . ?
O3 P4 Mo1B 99.5(5) . . ?
C34 P4 P2 174.0(7) . . ?
C34 P4 P3 142.2(7) . 2_675 ?
C34 P4 P6 95.0(7) . . ?
C34 P4 O4 33.3(8) . . ?
C34 P4 Mo1A 71.7(7) . . ?
C34 P4 Mo2A 62.0(7) . . ?
O4 P4 P2 142.3(4) . . ?
O4 P4 P3 127.0(4) . 2_675 ?
O4 P4 P6 113.9(5) . . ?
O4 P4 Mo1A 105.0(5) . . ?
O4 P4 Mo2A 95.2(4) . . ?
Mo1B P4 P1 59.6(3) . . ?
Mo1B P4 P6 70.30(15) . . ?
Mo1B P4 Mo2B 10.76(15) . . ?
Mo2A P4 P6 58.1(2) . . ?
Mo2A P4 Mo1A 9.9(2) . . ?
P1 P5 P6 91.34(10) . . ?
P1 P5 Mo1B 54.53(14) . . ?
P2 P5 P1 90.96(10) 2_675 . ?
P2 P5 P6 60.41(10) 2_675 . ?
P2 P5 Mo2B 123.8(2) 2_675 . ?
P2 P5 O6 140.8(3) 2_675 . ?
P2 P5 Mo1B 112.3(3) 2_675 . ?
P2 P5 Mo1A 116.9(3) 2_675 . ?
P2 P5 Mo2A 107.71(16) 2_675 . ?
P3 P5 P1 61.48(12) . . ?
P3 P5 P2 40.71(10) . 2_675 ?
P3 P5 P6 90.42(12) . . ?
P3 P5 Mo2B 118.1(3) . . ?
P3 P5 O6 129.9(4) . . ?
P3 P5 Mo1B 108.57(15) . . ?
P3 P5 Mo1A 121.5(3) . . ?
P3 P5 Mo2A 113.9(2) . . ?
P6 P5 Mo1B 64.2(3) . . ?
P6 P5 Mo2A 53.50(14) . . ?
Mo2B P5 P1 60.1(2) . . ?
Mo2B P5 P6 72.43(15) . . ?
Mo2B P5 O6 94.7(4) . . ?
Mo2B P5 Mo1B 11.70(18) . . ?
C35 P5 P2 150.1(10) . 2_675 ?
C35 P5 P3 167.6(10) . . ?
C35 P5 P6 101.5(9) . . ?
C35 P5 O5 32.0(9) . . ?
C35 P5 Mo1A 63.2(8) . . ?
C35 P5 Mo2A 71.8(8) . . ?
O5 P5 P2 134.4(5) . 2_675 ?
O5 P5 P3 141.1(5) . . ?
O5 P5 P6 120.8(5) . . ?
O5 P5 Mo1A 95.2(5) . . ?
O5 P5 Mo2A 103.8(5) . . ?
C36 P5 P1 99.3(7) . . ?
C36 P5 P2 169.4(7) . 2_675 ?
C36 P5 P3 144.2(9) . . ?
C36 P5 P6 121.7(9) . . ?
C36 P5 Mo2B 64.7(8) . . ?
C36 P5 O6 29.9(8) . . ?
C36 P5 Mo1B 76.4(8) . . ?
O6 P5 P1 117.5(4) . . ?
O6 P5 P6 137.5(4) . . ?
O6 P5 Mo1B 106.3(4) . . ?
Mo1A P5 P6 61.1(3) . . ?
Mo1A P5 Mo2A 9.3(2) . . ?
P2 P6 Sm1 78.88(8) 2_675 2_675 ?
P2 P6 P4 89.45(11) 2_675 . ?
P2 P6 P5 57.21(10) 2_675 . ?
P2 P6 Mo2B 103.28(14) 2_675 . ?
P2 P6 Mo1B 109.2(2) 2_675 . ?
P2 P6 Mo1A 111.5(3) 2_675 . ?
P3 P6 Sm1 78.90(9) 2_675 2_675 ?
P3 P6 P2 46.28(11) 2_675 2_675 ?
P3 P6 P4 55.47(11) 2_675 . ?
P3 P6 P5 90.05(12) 2_675 . ?
P3 P6 Mo2B 108.5(2) 2_675 . ?
P3 P6 Mo1B 103.16(13) 2_675 . ?
P3 P6 Mo1A 115.7(2) 2_675 . ?
P4 P6 Sm1 123.52(10) . 2_675 ?
P4 P6 Mo2B 64.7(2) . . ?
P4 P6 Mo1B 53.65(14) . . ?
P4 P6 Mo1A 68.4(2) . . ?
P5 P6 Sm1 125.77(10) . 2_675 ?
P5 P6 P4 88.84(11) . . ?
P5 P6 Mo2B 51.96(15) . . ?
P5 P6 Mo1B 63.4(3) . . ?
P5 P6 Mo1A 58.4(3) . . ?
Mo2B P6 Sm1 171.7(2) . 2_675 ?
C31 P6 Sm1 103.5(4) . 2_675 ?
C31 P6 P2 159.8(5) . 2_675 ?
C31 P6 P3 153.8(5) . 2_675 ?
C31 P6 P4 105.1(5) . . ?
C31 P6 P5 108.2(5) . . ?
C31 P6 Mo2B 71.7(4) . . ?
C31 P6 O1 50.0(5) . . ?
C31 P6 Mo1B 70.6(4) . . ?
O1 P6 Sm1 53.6(2) . 2_675 ?
O1 P6 P2 127.8(2) . 2_675 ?
O1 P6 P3 127.3(2) . 2_675 ?
O1 P6 P4 132.4(2) . . ?
O1 P6 P5 134.1(2) . . ?
O1 P6 Mo2B 120.9(3) . . ?
O1 P6 Mo1B 120.4(3) . . ?
Mo1B P6 Sm1 170.8(3) . 2_675 ?
Mo1B P6 Mo2B 13.73(15) . . ?
Mo1A P6 Sm1 165.3(2) . 2_675 ?
Mo2A P6 Sm1 161.55(19) . 2_675 ?
Mo2A P6 P2 119.55(19) . 2_675 ?
Mo2A P6 P3 112.7(3) . 2_675 ?
Mo2A P6 P4 60.3(3) . . ?
Mo2A P6 P5 70.22(16) . . ?
Mo2A P6 Mo1A 13.2(2) . . ?
C21B Mo2B C22B 33.2(7) . . ?
C21B Mo2B C23B 58.1(6) . . ?
C21B Mo2B P4 137.7(6) . . ?
C21B Mo2B P6 110.4(5) . . ?
C21B Mo2B C31 89.4(5) . . ?
C22B Mo2B C23B 34.6(5) . . ?
C22B Mo2B P4 104.8(5) . . ?
C22B Mo2B P6 93.5(4) . . ?
C23B Mo2B P4 88.8(4) . . ?
C23B Mo2B P6 107.4(3) . . ?
C24B Mo2B C21B 59.0(5) . . ?
C24B Mo2B C22B 56.7(4) . . ?
C24B Mo2B C23B 34.4(3) . . ?
C24B Mo2B P4 109.0(5) . . ?
C24B Mo2B P6 141.7(4) . . ?
C24B Mo2B C31 124.8(4) . . ?
C25B Mo2B C21B 36.9(5) . . ?
C25B Mo2B C22B 57.7(5) . . ?
C25B Mo2B C23B 59.0(4) . . ?
C25B Mo2B C24B 35.7(4) . . ?
C25B Mo2B P4 144.6(5) . . ?
C25B Mo2B P6 147.2(5) . . ?
C25B Mo2B C31 125.8(5) . . ?
P1 Mo2B C21B 165.1(5) . . ?
P1 Mo2B C22B 155.6(7) . . ?
P1 Mo2B C23B 123.6(5) . . ?
P1 Mo2B C24B 112.9(5) . . ?
P1 Mo2B C25B 129.0(5) . . ?
P1 Mo2B P4 55.07(17) . . ?
P1 Mo2B P6 83.70(15) . . ?
P1 Mo2B C31 105.1(3) . . ?
P5 Mo2B C21B 121.2(6) . . ?
P5 Mo2B C22B 134.4(5) . . ?
P5 Mo2B C23B 162.6(4) . . ?
P5 Mo2B C24B 162.7(4) . . ?
P5 Mo2B C25B 132.7(5) . . ?
P5 Mo2B P1 62.23(14) . . ?
P5 Mo2B P4 82.28(15) . . ?
P5 Mo2B P6 55.61(15) . . ?
P5 Mo2B C31 71.7(3) . . ?
P6 Mo2B P4 51.23(11) . . ?
C31 Mo2B C22B 72.0(4) . . ?
C31 Mo2B C23B 91.0(4) . . ?
C31 Mo2B P4 63.5(2) . . ?
C31 Mo2B P6 21.96(19) . . ?
C36 Mo2B C21B 90.0(8) . . ?
C36 Mo2B C22B 118.9(8) . . ?
C36 Mo2B C23B 147.5(6) . . ?
C36 Mo2B C24B 125.5(6) . . ?
C36 Mo2B C25B 92.2(6) . . ?
C36 Mo2B P1 85.4(6) . . ?
C36 Mo2B P4 122.4(5) . . ?
C36 Mo2B P5 40.5(4) . . ?
C36 Mo2B P6 88.7(6) . . ?
C36 Mo2B C31 95.3(7) . . ?
Mo1B Mo2B C21B 104.3(9) . . ?
Mo1B Mo2B C22B 73.1(10) . . ?
Mo1B Mo2B C23B 48.2(6) . . ?
Mo1B Mo2B C24B 69.6(10) . . ?
Mo1B Mo2B C25B 103.8(8) . . ?
Mo1B Mo2B P1 82.5(12) . . ?
Mo1B Mo2B P4 41.4(5) . . ?
Mo1B Mo2B P5 123.5(6) . . ?
Mo1B Mo2B P6 79.4(11) . . ?
Mo1B Mo2B C31 77.6(13) . . ?
Mo1B Mo2B C36 163.8(8) . . ?
P6 C31 Mo2B 86.4(5) . . ?
P6 C31 O1 91.8(6) . . ?
P6 C31 Mo1B 87.1(5) . . ?
O1 C31 Mo2B 170.3(7) . . ?
O1 C31 Mo1B 175.0(7) . . ?
Mo1B C31 Mo2B 14.47(16) . . ?
P6 O1 Sm1 95.3(3) . 2_675 ?
C31 O1 Sm1 133.4(5) . 2_675 ?
C31 O1 P6 38.2(4) . . ?
P4 C33 Mo2B 74.6(9) . . ?
P4 C33 Mo1B 77.9(10) . . ?
O3 C33 P4 106.3(17) . . ?
O3 C33 Mo2B 177(2) . . ?
O3 C33 Mo1B 175.8(18) . . ?
Mo1B C33 Mo2B 4.4(3) . . ?
C33 O3 P4 39.9(12) . . ?
P4 C34 Mo1A 75.7(7) . . ?
P4 C34 Mo2A 79.4(7) . . ?
O4 C34 P4 105.1(14) . . ?
O4 C34 Mo1A 178.7(16) . . ?
O4 C34 Mo2A 174.6(16) . . ?
Mo2A C34 Mo1A 4.2(4) . . ?
C34 O4 P4 41.6(9) . . ?
O2 C32 Mo1A 176.8(8) . . ?
O2 C32 Mo2A 171.2(7) . . ?
Mo1A C32 Mo2A 11.6(2) . . ?
C32 O2 Sm1 130.1(5) . . ?
P5 C35 Mo1A 78.6(9) . . ?
P5 C35 Mo2A 76.2(8) . . ?
O5 C35 P5 108.6(16) . . ?
O5 C35 Mo1A 172.7(17) . . ?
O5 C35 Mo2A 174.1(18) . . ?
Mo1A C35 Mo2A 4.5(4) . . ?
C35 O5 P5 39.3(11) . . ?
P5 C36 Mo2B 74.8(8) . . ?
P5 C36 Mo1B 71.1(7) . . ?
Mo2B C36 Mo1B 3.78(19) . . ?
O6 C36 P5 111.6(13) . . ?
O6 C36 Mo2B 173.5(13) . . ?
O6 C36 Mo1B 177.2(12) . . ?
C36 O6 P5 38.5(8) . . ?
C38 C37 C42 120.0 . . ?
C38 C37 C43 120.1(12) . . ?
C42 C37 C43 119.9(12) . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 H39 120.0 . . ?
C38 C39 C40 120.0 . . ?
C40 C39 H39 120.0 . . ?
C39 C40 H40 120.0 . . ?
C41 C40 C39 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 120.0 . . ?
C42 C41 C40 120.0 . . ?
C42 C41 H41 120.0 . . ?
C37 C42 H42 120.0 . . ?
C41 C42 C37 120.0 . . ?
C41 C42 H42 120.0 . . ?
C37 C43 H43A 109.5 . . ?
C37 C43 H43B 109.5 . . ?
C37 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C45 C44 C49 120.0 . . ?
C50 C44 C45 120.5(8) . . ?
C50 C44 C49 119.2(8) . . ?
C44 C45 H45 120.0 . . ?
C46 C45 C44 120.0 . . ?
C46 C45 H45 120.0 . . ?
C45 C46 H46 120.0 . . ?
C47 C46 C45 120.0 . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 120.0 . . ?
C46 C47 C48 120.0 . . ?
C48 C47 H47 120.0 . . ?
C47 C48 H48 120.0 . . ?
C47 C48 C49 120.0 . . ?
C49 C48 H48 120.0 . . ?
C44 C49 H49 120.0 . . ?
C48 C49 C44 120.0 . . ?
C48 C49 H49 120.0 . . ?
C44 C50 H50A 109.5 . . ?
C44 C50 H50B 109.5 . . ?
C44 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C22B Mo1B C21B 32.3(7) . . ?
C22B Mo1B C25B 56.6(5) . . ?
C22B Mo1B P5 120.6(5) . . ?
C22B Mo1B P6 97.2(5) . . ?
C22B Mo1B C31 74.8(5) . . ?
C23B Mo1B C21B 59.4(6) . . ?
C23B Mo1B C22B 37.9(5) . . ?
C23B Mo1B C24B 38.8(4) . . ?
C23B Mo1B C25B 61.1(4) . . ?
C23B Mo1B P1 144.9(4) . . ?
C23B Mo1B P5 158.2(4) . . ?
C23B Mo1B P6 121.7(6) . . ?
C23B Mo1B C31 102.1(6) . . ?
C24B Mo1B C21B 57.3(5) . . ?
C24B Mo1B C22B 60.0(4) . . ?
C24B Mo1B C25B 34.7(4) . . ?
C24B Mo1B P5 138.6(7) . . ?
C24B Mo1B P6 157.1(5) . . ?
C24B Mo1B C31 134.8(5) . . ?
C25B Mo1B C21B 33.5(5) . . ?
C25B Mo1B P5 106.9(5) . . ?
C25B Mo1B P6 135.4(4) . . ?
P1 Mo1B C21B 141.5(8) . . ?
P1 Mo1B C22B 173.7(8) . . ?
P1 Mo1B C24B 118.3(5) . . ?
P1 Mo1B C25B 118.3(6) . . ?
P1 Mo1B P5 55.97(17) . . ?
P1 Mo1B P6 84.55(12) . . ?
P1 Mo1B C31 106.8(3) . . ?
P4 Mo1B C21B 152.9(7) . . ?
P4 Mo1B C22B 124.1(8) . . ?
P4 Mo1B C23B 111.3(6) . . ?
P4 Mo1B C24B 133.5(5) . . ?
P4 Mo1B C25B 168.0(4) . . ?
P4 Mo1B P1 61.73(11) . . ?
P4 Mo1B P5 83.22(12) . . ?
P4 Mo1B P6 56.0(2) . . ?
P4 Mo1B C31 70.9(4) . . ?
P5 Mo1B C21B 100.2(5) . . ?
P5 Mo1B P6 52.35(10) . . ?
P6 Mo1B C21B 104.8(4) . . ?
Mo2B Mo1B C21B 62.4(8) . . ?
Mo2B Mo1B C22B 92.7(10) . . ?
Mo2B Mo1B C23B 119.7(7) . . ?
Mo2B Mo1B C24B 95.3(11) . . ?
Mo2B Mo1B C25B 62.1(8) . . ?
Mo2B Mo1B P1 81.4(12) . . ?
Mo2B Mo1B P4 127.8(6) . . ?
Mo2B Mo1B P5 44.8(5) . . ?
Mo2B Mo1B P6 86.9(10) . . ?
Mo2B Mo1B C31 87.9(13) . . ?
Mo2B Mo1B C33 160.9(11) . . ?
C31 Mo1B C21B 85.7(5) . . ?
C31 Mo1B C25B 118.7(4) . . ?
C31 Mo1B P5 66.4(2) . . ?
C31 Mo1B P6 22.3(2) . . ?
C33 Mo1B C21B 136.7(9) . . ?
C33 Mo1B C22B 106.0(10) . . ?
C33 Mo1B C23B 78.8(7) . . ?
C33 Mo1B C24B 97.5(7) . . ?
C33 Mo1B C25B 132.2(7) . . ?
C33 Mo1B P1 80.1(6) . . ?
C33 Mo1B P4 36.4(6) . . ?
C33 Mo1B P5 118.8(6) . . ?
C33 Mo1B P6 86.8(7) . . ?
C33 Mo1B C31 93.0(8) . . ?
C21A Mo1A C22A 35.6(7) . . ?
C21A Mo1A C23A 56.8(7) . . ?
C21A Mo1A C24A 59.7(6) . . ?
C21A Mo1A P4 143.0(9) . . ?
C21A Mo1A P5 127.9(7) . . ?
C21A Mo1A P6 117.4(7) . . ?
C21A Mo1A C34 111.4(9) . . ?
C21A Mo1A C32 135.6(7) . . ?
C22A Mo1A C23A 33.5(9) . . ?
C22A Mo1A P4 109.6(7) . . ?
C22A Mo1A C34 77.1(7) . . ?
C23A Mo1A P4 102.2(5) . . ?
C24A Mo1A C22A 58.2(8) . . ?
C24A Mo1A C23A 33.7(7) . . ?
C24A Mo1A P4 121.4(7) . . ?
C24A Mo1A C34 102.7(8) . . ?
C24A Mo1A C32 76.9(6) . . ?
C25A Mo1A C21A 38.2(6) . . ?
C25A Mo1A C22A 61.4(7) . . ?
C25A Mo1A C23A 58.5(6) . . ?
C25A Mo1A C24A 36.3(7) . . ?
C25A Mo1A P4 157.7(7) . . ?
C25A Mo1A P5 111.3(7) . . ?
C25A Mo1A P6 146.1(7) . . ?
C25A Mo1A C34 132.5(7) . . ?
C25A Mo1A C32 100.1(8) . . ?
P5 Mo1A C22A 161.3(7) . . ?
P5 Mo1A C23A 159.7(10) . . ?
P5 Mo1A C24A 127.4(8) . . ?
P5 Mo1A P4 83.06(18) . . ?
P5 Mo1A P6 60.53(18) . . ?
P5 Mo1A C34 115.0(5) . . ?
P5 Mo1A C32 71.5(4) . . ?
P6 Mo1A C22A 114.7(8) . . ?
P6 Mo1A C23A 138.3(9) . . ?
P6 Mo1A C24A 172.0(9) . . ?
P6 Mo1A P4 55.6(2) . . ?
P6 Mo1A C34 71.0(5) . . ?
P6 Mo1A C32 106.9(3) . . ?
C34 Mo1A C23A 74.2(6) . . ?
C34 Mo1A P4 32.6(4) . . ?
C32 Mo1A C22A 125.5(7) . . ?
C32 Mo1A C23A 92.2(7) . . ?
C32 Mo1A P4 67.5(3) . . ?
C32 Mo1A C34 85.3(5) . . ?
C35 Mo1A C21A 91.2(9) . . ?
C35 Mo1A C22A 126.7(8) . . ?
C35 Mo1A C23A 133.5(9) . . ?
C35 Mo1A C24A 102.9(10) . . ?
C35 Mo1A C25A 75.4(8) . . ?
C35 Mo1A P4 121.2(6) . . ?
C35 Mo1A P5 38.2(6) . . ?
C35 Mo1A P6 84.3(7) . . ?
C35 Mo1A C34 152.1(7) . . ?
C35 Mo1A C32 89.8(8) . . ?
Mo2A Mo1A C21A 95.4(17) . . ?
Mo2A Mo1A C22A 62.2(13) . . ?
Mo2A Mo1A C23A 66.6(12) . . ?
Mo2A Mo1A C24A 98.8(15) . . ?
Mo2A Mo1A C25A 121.6(11) . . ?
Mo2A Mo1A P4 47.8(11) . . ?
Mo2A Mo1A P5 127.0(10) . . ?
Mo2A Mo1A P6 73.7(15) . . ?
Mo2A Mo1A C34 16.5(16) . . ?
Mo2A Mo1A C32 100(2) . . ?
Mo2A Mo1A C35 158(2) . . ?
C21A Mo2A C23A 58.0(6) . . ?
C21A Mo2A C24A 56.4(6) . . ?
C21A Mo2A C25A 34.5(6) . . ?
C21A Mo2A P5 108.9(6) . . ?
C21A Mo2A C32 122.7(6) . . ?
C21A Mo2A C35 77.4(8) . . ?
C22A Mo2A C21A 36.6(7) . . ?
C22A Mo2A C23A 36.1(9) . . ?
C22A Mo2A C24A 58.6(8) . . ?
C22A Mo2A C25A 59.7(7) . . ?
C22A Mo2A P4 131.3(6) . . ?
C22A Mo2A P5 145.5(7) . . ?
C22A Mo2A C32 127.8(8) . . ?
C22A Mo2A C35 113.9(7) . . ?
C23A Mo2A C24A 33.8(7) . . ?
C23A Mo2A C25A 57.0(5) . . ?
C23A Mo2A P5 142.4(7) . . ?
C23A Mo2A C32 92.5(8) . . ?
C23A Mo2A C35 118.0(7) . . ?
C24A Mo2A P5 108.6(6) . . ?
C24A Mo2A C32 72.0(5) . . ?
C25A Mo2A C24A 33.4(6) . . ?
C25A Mo2A P5 91.6(4) . . ?
C25A Mo2A C32 88.4(6) . . ?
C25A Mo2A C35 61.7(6) . . ?
P4 Mo2A C21A 165.5(6) . . ?
P4 Mo2A C23A 118.3(5) . . ?
P4 Mo2A C24A 129.7(7) . . ?
P4 Mo2A C25A 158.1(6) . . ?
P4 Mo2A P5 82.43(16) . . ?
P4 Mo2A C32 70.0(3) . . ?
P4 Mo2A C35 114.4(5) . . ?
P6 Mo2A C21A 116.6(6) . . ?
P6 Mo2A C22A 127.3(8) . . ?
P6 Mo2A C23A 160.4(8) . . ?
P6 Mo2A C24A 162.3(7) . . ?
P6 Mo2A C25A 131.0(6) . . ?
P6 Mo2A P4 61.63(15) . . ?
P6 Mo2A P5 56.28(14) . . ?
P6 Mo2A C32 104.9(3) . . ?
P6 Mo2A C35 75.6(6) . . ?
C34 Mo2A C21A 128.4(8) . . ?
C34 Mo2A C22A 92.7(7) . . ?
C34 Mo2A C23A 87.4(7) . . ?
C34 Mo2A C24A 114.5(9) . . ?
C34 Mo2A C25A 144.5(7) . . ?
C34 Mo2A P4 38.6(5) . . ?
C34 Mo2A P5 120.7(5) . . ?
C34 Mo2A P6 82.8(5) . . ?
C34 Mo2A C32 93.0(7) . . ?
C34 Mo2A C35 152.5(7) . . ?
C32 Mo2A P5 63.8(2) . . ?
C35 Mo2A C24A 86.8(8) . . ?
C35 Mo2A P5 32.0(4) . . ?
C35 Mo2A C32 76.6(6) . . ?
Mo1A Mo2A C21A 71.5(15) . . ?
Mo1A Mo2A C22A 105.8(13) . . ?
Mo1A Mo2A C23A 101.8(13) . . ?
Mo1A Mo2A C24A 69.4(14) . . ?
Mo1A Mo2A C25A 48.0(10) . . ?
Mo1A Mo2A P4 122.3(13) . . ?
Mo1A Mo2A P5 43.7(9) . . ?
Mo1A Mo2A P6 93.1(15) . . ?
Mo1A Mo2A C34 159(2) . . ?
Mo1A Mo2A C32 68(2) . . ?
Mo1A Mo2A C35 17.8(16) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C1A C2A C3A C4A 1.7(16) . . . . ?
C1A C2A C3A C8A 172.2(19) . . . . ?
C1A C2A C3A Sm1 -67.6(12) . . . . ?
C2A C1A C5A C4A -0.7(13) . . . . ?
C2A C1A C5A C10A -179(2) . . . . ?
C2A C1A C5A Sm1 67.8(12) . . . . ?
C2A C3A C4A C5A -2.2(16) . . . . ?
C2A C3A C4A C9A 162.8(17) . . . . ?
C2A C3A C4A Sm1 -70.9(12) . . . . ?
C3A C4A C5A C1A 1.8(14) . . . . ?
C3A C4A C5A C10A -180(2) . . . . ?
C3A C4A C5A Sm1 -68.5(10) . . . . ?
C5A C1A C2A C3A -0.6(15) . . . . ?
C5A C1A C2A C7A 173.8(19) . . . . ?
C5A C1A C2A Sm1 -67.0(10) . . . . ?
C6A C1A C2A C3A -174(2) . . . . ?
C6A C1A C2A C7A 0(3) . . . . ?
C6A C1A C2A Sm1 119.2(19) . . . . ?
C6A C1A C5A C4A 173(2) . . . . ?
C6A C1A C5A C10A -6(2) . . . . ?
C6A C1A C5A Sm1 -119(2) . . . . ?
C7A C2A C3A C4A -173.3(16) . . . . ?
C7A C2A C3A C8A -3(3) . . . . ?
C7A C2A C3A Sm1 117.4(17) . . . . ?
C8A C3A C4A C5A -173.2(16) . . . . ?
C8A C3A C4A C9A -8(2) . . . . ?
C8A C3A C4A Sm1 118.0(15) . . . . ?
C9A C4A C5A C1A -164.1(15) . . . . ?
C9A C4A C5A C10A 14(3) . . . . ?
C9A C4A C5A Sm1 125.6(14) . . . . ?
C1B C5B C4B C3B 0.0 . . . . ?
C1B C5B C4B C9B -169.8(15) . . . . ?
C1B C5B C4B Sm1 69.2(5) . . . . ?
C5B C1B C2B C3B 0.0 . . . . ?
C5B C1B C2B C7B 171.2(16) . . . . ?
C5B C1B C2B Sm1 -67.4(5) . . . . ?
C5B C4B C3B C2B 0.0 . . . . ?
C5B C4B C3B C8B -174.2(17) . . . . ?
C5B C4B C3B Sm1 68.5(7) . . . . ?
C4B C3B C2B C1B 0.0 . . . . ?
C4B C3B C2B C7B -171.2(16) . . . . ?
C4B C3B C2B Sm1 67.4(6) . . . . ?
C2B C1B C5B C4B 0.0 . . . . ?
C2B C1B C5B C10B -175(2) . . . . ?
C2B C1B C5B Sm1 68.5(6) . . . . ?
C6B C1B C5B C4B 170(2) . . . . ?
C6B C1B C5B C10B -5.5(19) . . . . ?
C6B C1B C5B Sm1 -122.0(16) . . . . ?
C6B C1B C2B C3B -169(2) . . . . ?
C6B C1B C2B C7B 2(2) . . . . ?
C6B C1B C2B Sm1 123.5(18) . . . . ?
C8B C3B C2B C1B 174.4(16) . . . . ?
C8B C3B C2B C7B 3(2) . . . . ?
C8B C3B C2B Sm1 -118.2(13) . . . . ?
C9B C4B C3B C2B 169.5(15) . . . . ?
C9B C4B C3B C8B -5(2) . . . . ?
C9B C4B C3B Sm1 -122.0(13) . . . . ?
C10B C5B C4B C3B 175.4(19) . . . . ?
C10B C5B C4B C9B 6(2) . . . . ?
C10B C5B C4B Sm1 -115.5(17) . . . . ?
C11A C12A C13A C14A -0.2(14) . . . . ?
C11A C12A C13A C18A -173.3(10) . . . . ?
C11A C12A C13A Sm1 68.6(9) . . . . ?
C12A C11A C15A C14A 2(2) . . . . ?
C12A C11A C15A C20A 171.8(16) . . . . ?
C12A C11A C15A Sm1 -67.5(11) . . . . ?
C12A C13A C14A C15A 1.4(16) . . . . ?
C12A C13A C14A C19A -173.1(11) . . . . ?
C12A C13A C14A Sm1 68.4(8) . . . . ?
C13A C14A C15A C11A -2(2) . . . . ?
C13A C14A C15A C20A -171.6(16) . . . . ?
C13A C14A C15A Sm1 67.0(9) . . . . ?
C15A C11A C12A C13A -1.1(17) . . . . ?
C15A C11A C12A C17A -171.6(13) . . . . ?
C15A C11A C12A Sm1 67.3(13) . . . . ?
C16A C11A C12A C13A 167.8(11) . . . . ?
C16A C11A C12A C17A -3(2) . . . . ?
C16A C11A C12A Sm1 -123.8(13) . . . . ?
C16A C11A C15A C14A -166.7(12) . . . . ?
C16A C11A C15A C20A 3(3) . . . . ?
C16A C11A C15A Sm1 123.8(13) . . . . ?
C17A C12A C13A C14A 171.2(9) . . . . ?
C17A C12A C13A C18A -1.9(17) . . . . ?
C17A C12A C13A Sm1 -120.0(10) . . . . ?
C18A C13A C14A C15A 174.8(13) . . . . ?
C18A C13A C14A C19A 0.3(18) . . . . ?
C18A C13A C14A Sm1 -118.2(10) . . . . ?
C19A C14A C15A C11A 172.6(12) . . . . ?
C19A C14A C15A C20A 3(3) . . . . ?
C19A C14A C15A Sm1 -118.3(13) . . . . ?
C11B C12B C13B C14B 0.2(15) . . . . ?
C11B C12B C13B C18B -170.8(11) . . . . ?
C11B C12B C13B Sm1 69.6(9) . . . . ?
C12B C11B C15B C14B 2.7(17) . . . . ?
C12B C11B C15B C20B 178.1(16) . . . . ?
C12B C11B C15B Sm1 -68.3(9) . . . . ?
C12B C13B C14B C15B 1.5(17) . . . . ?
C12B C13B C14B C19B -171.8(12) . . . . ?
C12B C13B C14B Sm1 67.4(9) . . . . ?
C13B C14B C15B C11B -2.6(18) . . . . ?
C13B C14B C15B C20B -178.0(16) . . . . ?
C13B C14B C15B Sm1 66.7(11) . . . . ?
C15B C11B C12B C13B -1.9(16) . . . . ?
C15B C11B C12B C17B -176.0(14) . . . . ?
C15B C11B C12B Sm1 68.4(11) . . . . ?
C16B C11B C12B C13B 165.8(11) . . . . ?
C16B C11B C12B C17B -8(2) . . . . ?
C16B C11B C12B Sm1 -124.0(11) . . . . ?
C16B C11B C15B C14B -164.5(13) . . . . ?
C16B C11B C15B C20B 11(3) . . . . ?
C16B C11B C15B Sm1 124.5(13) . . . . ?
C17B C12B C13B C14B 175.1(11) . . . . ?
C17B C12B C13B C18B 4(2) . . . . ?
C17B C12B C13B Sm1 -115.6(12) . . . . ?
C18B C13B C14B C15B 172.5(13) . . . . ?
C18B C13B C14B C19B -1(2) . . . . ?
C18B C13B C14B Sm1 -121.5(12) . . . . ?
C19B C14B C15B C11B 170.7(12) . . . . ?
C19B C14B C15B C20B -5(3) . . . . ?
C19B C14B C15B Sm1 -119.9(13) . . . . ?
C21A C22A C23A C24A 2(2) . . . . ?
C21A C22A C23A C28A -168.2(15) . . . . ?
C21A C22A C23A Mo1A 57.9(13) . . . . ?
C21A C22A C23A Mo2A 70.2(13) . . . . ?
C21A Mo1A Mo2A C22A 13.2(16) . . . . ?
C21A Mo1A Mo2A C23A 50.2(13) . . . . ?
C21A Mo1A Mo2A C24A 60.1(7) . . . . ?
C21A Mo1A Mo2A C25A 29.6(15) . . . . ?
C21A Mo1A Mo2A P4 -175.1(12) . . . . ?
C21A Mo1A Mo2A P5 -147(2) . . . . ?
C21A Mo1A Mo2A P6 -117.0(5) . . . . ?
C21A Mo1A Mo2A C34 165(5) . . . . ?
C21A Mo1A Mo2A C32 138.2(9) . . . . ?
C21A Mo1A Mo2A C35 -107(5) . . . . ?
C22A C21A C25A C24A 4.1(18) . . . . ?
C22A C21A C25A C30A 179.0(16) . . . . ?
C22A C21A C25A Mo1A -70.8(14) . . . . ?
C22A C21A C25A Mo2A -61.8(14) . . . . ?
C22A C23A C24A C25A 0.5(17) . . . . ?
C22A C23A C24A C29A -179.4(15) . . . . ?
C22A C23A C24A Mo1A 56.4(12) . . . . ?
C22A C23A C24A Mo2A 60.0(12) . . . . ?
C22A Mo1A Mo2A C21A -13.2(16) . . . . ?
C22A Mo1A Mo2A C23A 37.0(9) . . . . ?
C22A Mo1A Mo2A C24A 46.9(16) . . . . ?
C22A Mo1A Mo2A C25A 16(3) . . . . ?
C22A Mo1A Mo2A P4 172(2) . . . . ?
C22A Mo1A Mo2A P5 -160.7(14) . . . . ?
C22A Mo1A Mo2A P6 -130.2(14) . . . . ?
C22A Mo1A Mo2A C34 152(6) . . . . ?
C22A Mo1A Mo2A C32 125.0(10) . . . . ?
C22A Mo1A Mo2A C35 -120(4) . . . . ?
C23A C24A C25A C21A -2.7(15) . . . . ?
C23A C24A C25A C30A -178.3(12) . . . . ?
C23A C24A C25A Mo1A 66.0(11) . . . . ?
C23A C24A C25A Mo2A 57.0(10) . . . . ?
C23A Mo1A Mo2A C21A -50.2(13) . . . . ?
C23A Mo1A Mo2A C22A -37.0(9) . . . . ?
C23A Mo1A Mo2A C24A 9.9(14) . . . . ?
C23A Mo1A Mo2A C25A -21(3) . . . . ?
C23A Mo1A Mo2A P4 135(2) . . . . ?
C23A Mo1A Mo2A P5 162.3(15) . . . . ?
C23A Mo1A Mo2A P6 -167.2(12) . . . . ?
C23A Mo1A Mo2A C34 115(6) . . . . ?
C23A Mo1A Mo2A C32 88.0(9) . . . . ?
C23A Mo1A Mo2A C35 -157(5) . . . . ?
C24A Mo1A Mo2A C21A -60.1(7) . . . . ?
C24A Mo1A Mo2A C22A -46.9(16) . . . . ?
C24A Mo1A Mo2A C23A -9.9(14) . . . . ?
C24A Mo1A Mo2A C25A -30.5(14) . . . . ?
C24A Mo1A Mo2A P4 124.8(12) . . . . ?
C24A Mo1A Mo2A P5 152(3) . . . . ?
C24A Mo1A Mo2A P6 -177.1(5) . . . . ?
C24A Mo1A Mo2A C34 105(5) . . . . ?
C24A Mo1A Mo2A C32 78.1(9) . . . . ?
C24A Mo1A Mo2A C35 -167(6) . . . . ?
C25A C21A C22A C23A -4(2) . . . . ?
C25A C21A C22A C27A -170.2(15) . . . . ?
C25A C21A C22A Mo1A 63.5(12) . . . . ?
C25A C21A C22A Mo2A 68.4(13) . . . . ?
C25A Mo1A Mo2A C21A -29.6(15) . . . . ?
C25A Mo1A Mo2A C22A -16(3) . . . . ?
C25A Mo1A Mo2A C23A 21(3) . . . . ?
C25A Mo1A Mo2A C24A 30.5(14) . . . . ?
C25A Mo1A Mo2A P4 155.3(8) . . . . ?
C25A Mo1A Mo2A P5 -177(4) . . . . ?
C25A Mo1A Mo2A P6 -146.6(15) . . . . ?
C25A Mo1A Mo2A C34 135(4) . . . . ?
C25A Mo1A Mo2A C32 109(2) . . . . ?
C25A Mo1A Mo2A C35 -136(7) . . . . ?
C26A C21A C22A C23A 171.9(18) . . . . ?
C26A C21A C22A C27A 5(3) . . . . ?
C26A C21A C22A Mo1A -121(2) . . . . ?
C26A C21A C22A Mo2A -116(2) . . . . ?
C26A C21A C25A C24A -172.2(14) . . . . ?
C26A C21A C25A C30A 3(2) . . . . ?
C26A C21A C25A Mo1A 112.8(15) . . . . ?
C26A C21A C25A Mo2A 121.8(15) . . . . ?
C27A C22A C23A C24A 165(2) . . . . ?
C27A C22A C23A C28A -6(3) . . . . ?
C27A C22A C23A Mo1A -139(3) . . . . ?
C27A C22A C23A Mo2A -127(3) . . . . ?
C28A C23A C24A C25A 170.4(14) . . . . ?
C28A C23A C24A C29A -9(2) . . . . ?
C28A C23A C24A Mo1A -133.7(16) . . . . ?
C28A C23A C24A Mo2A -130.1(17) . . . . ?
C29A C24A C25A C21A 177.1(15) . . . . ?
C29A C24A C25A C30A 2(2) . . . . ?
C29A C24A C25A Mo1A -114.1(16) . . . . ?
C29A C24A C25A Mo2A -123.2(16) . . . . ?
C21B C22B C23B C24B -0.5(15) . . . . ?
C21B C22B C23B C28B 178.1(13) . . . . ?
C21B C22B C23B Mo2B 58.1(12) . . . . ?
C21B C22B C23B Mo1B 67.8(13) . . . . ?
C21B Mo2B Mo1B C22B -11.5(10) . . . . ?
C21B Mo2B Mo1B C23B 16.5(18) . . . . ?
C21B Mo2B Mo1B C24B 48.6(10) . . . . ?
C21B Mo2B Mo1B C25B 38.0(5) . . . . ?
C21B Mo2B Mo1B P1 166.5(7) . . . . ?
C21B Mo2B Mo1B P4 -149.9(11) . . . . ?
C21B Mo2B Mo1B P5 -144.1(18) . . . . ?
C21B Mo2B Mo1B P6 -108.5(6) . . . . ?
C21B Mo2B Mo1B C31 -86.2(7) . . . . ?
C21B Mo2B Mo1B C33 -179(5) . . . . ?
C22B C21B C25B C24B 1.8(16) . . . . ?
C22B C21B C25B C30B 172.2(12) . . . . ?
C22B C21B C25B Mo2B -69.3(12) . . . . ?
C22B C21B C25B Mo1B -55.0(11) . . . . ?
C22B C23B C24B C25B 1.6(12) . . . . ?
C22B C23B C24B C29B -174.4(10) . . . . ?
C22B C23B C24B Mo2B 62.6(8) . . . . ?
C22B C23B C24B Mo1B 73.8(8) . . . . ?
C22B Mo2B Mo1B C21B 11.5(10) . . . . ?
C22B Mo2B Mo1B C23B 28.1(10) . . . . ?
C22B Mo2B Mo1B C24B 60.1(4) . . . . ?
C22B Mo2B Mo1B C25B 49.6(9) . . . . ?
C22B Mo2B Mo1B P1 178.0(4) . . . . ?
C22B Mo2B Mo1B P4 -138.4(18) . . . . ?
C22B Mo2B Mo1B P5 -132.6(11) . . . . ?
C22B Mo2B Mo1B P6 -97.0(5) . . . . ?
C22B Mo2B Mo1B C31 -74.7(5) . . . . ?
C22B Mo2B Mo1B C33 -168(6) . . . . ?
C23B C24B C25B C21B -2.2(13) . . . . ?
C23B C24B C25B C30B -172.8(10) . . . . ?
C23B C24B C25B Mo2B 68.7(7) . . . . ?
C23B C24B C25B Mo1B 64.1(7) . . . . ?
C23B Mo2B Mo1B C21B -16.5(18) . . . . ?
C23B Mo2B Mo1B C22B -28.1(10) . . . . ?
C23B Mo2B Mo1B C24B 32.0(9) . . . . ?
C23B Mo2B Mo1B C25B 21.5(18) . . . . ?
C23B Mo2B Mo1B P1 150.0(12) . . . . ?
C23B Mo2B Mo1B P4 -166(3) . . . . ?
C23B Mo2B Mo1B P5 -160.6(4) . . . . ?
C23B Mo2B Mo1B P6 -125.1(13) . . . . ?
C23B Mo2B Mo1B C31 -102.7(13) . . . . ?
C23B Mo2B Mo1B C33 164(6) . . . . ?
C24B Mo2B Mo1B C21B -48.6(10) . . . . ?
C24B Mo2B Mo1B C22B -60.1(4) . . . . ?
C24B Mo2B Mo1B C23B -32.0(9) . . . . ?
C24B Mo2B Mo1B C25B -10.5(10) . . . . ?
C24B Mo2B Mo1B P1 117.9(5) . . . . ?
C24B Mo2B Mo1B P4 161.5(19) . . . . ?
C24B Mo2B Mo1B P5 167.3(9) . . . . ?
C24B Mo2B Mo1B P6 -157.1(5) . . . . ?
C24B Mo2B Mo1B C31 -134.8(5) . . . . ?
C24B Mo2B Mo1B C33 132(6) . . . . ?
C25B C21B C22B C23B -0.7(17) . . . . ?
C25B C21B C22B C27B -178.0(13) . . . . ?
C25B C21B C22B Mo2B 61.0(11) . . . . ?
C25B C21B C22B Mo1B 55.9(11) . . . . ?
C25B Mo2B Mo1B C21B -38.0(5) . . . . ?
C25B Mo2B Mo1B C22B -49.6(9) . . . . ?
C25B Mo2B Mo1B C23B -21.5(18) . . . . ?
C25B Mo2B Mo1B C24B 10.5(10) . . . . ?
C25B Mo2B Mo1B P1 128.5(6) . . . . ?
C25B Mo2B Mo1B P4 172.0(10) . . . . ?
C25B Mo2B Mo1B P5 177.9(18) . . . . ?
C25B Mo2B Mo1B P6 -146.6(6) . . . . ?
C25B Mo2B Mo1B C31 -124.2(7) . . . . ?
C25B Mo2B Mo1B C33 143(5) . . . . ?
C26B C21B C22B C23B 167.8(13) . . . . ?
C26B C21B C22B C27B -9(3) . . . . ?
C26B C21B C22B Mo2B -130.5(16) . . . . ?
C26B C21B C22B Mo1B -135.5(15) . . . . ?
C26B C21B C25B C24B -165.8(17) . . . . ?
C26B C21B C25B C30B 5(3) . . . . ?
C26B C21B C25B Mo2B 123(2) . . . . ?
C26B C21B C25B Mo1B 138(2) . . . . ?
C27B C22B C23B C24B 176.9(12) . . . . ?
C27B C22B C23B C28B -5(2) . . . . ?
C27B C22B C23B Mo2B -124.6(13) . . . . ?
C27B C22B C23B Mo1B -114.8(13) . . . . ?
C28B C23B C24B C25B -177.2(9) . . . . ?
C28B C23B C24B C29B 6.8(16) . . . . ?
C28B C23B C24B Mo2B -116.2(11) . . . . ?
C28B C23B C24B Mo1B -105.0(11) . . . . ?
C29B C24B C25B C21B 173.7(11) . . . . ?
C29B C24B C25B C30B 3.0(16) . . . . ?
C29B C24B C25B Mo2B -115.4(10) . . . . ?
C29B C24B C25B Mo1B -120.0(11) . . . . ?
Sm1 C1A C2A C3A 66.3(12) . . . . ?
Sm1 C1A C2A C7A -119.2(18) . . . . ?
Sm1 C1A C5A C4A -68.5(9) . . . . ?
Sm1 C1A C5A C10A 112.9(16) . . . . ?
Sm1 C2A C3A C4A 69.4(11) . . . . ?
Sm1 C2A C3A C8A -120.1(17) . . . . ?
Sm1 C3A C4A C5A 68.8(10) . . . . ?
Sm1 C3A C4A C9A -126.3(16) . . . . ?
Sm1 C4A C5A C1A 70.3(10) . . . . ?
Sm1 C4A C5A C10A -111.3(19) . . . . ?
Sm1 C1B C5B C4B -68.5(6) . . . . ?
Sm1 C1B C5B C10B 116.5(16) . . . . ?
Sm1 C1B C2B C3B 67.4(5) . . . . ?
Sm1 C1B C2B C7B -121.4(13) . . . . ?
Sm1 C5B C4B C3B -69.2(5) . . . . ?
Sm1 C5B C4B C9B 121.0(13) . . . . ?
Sm1 C4B C3B C2B -68.5(7) . . . . ?
Sm1 C4B C3B C8B 117.3(13) . . . . ?
Sm1 C3B C2B C1B -67.4(6) . . . . ?
Sm1 C3B C2B C7B 121.4(14) . . . . ?
Sm1 C11A C12A C13A -68.4(8) . . . . ?
Sm1 C11A C12A C17A 121.1(13) . . . . ?
Sm1 C11A C15A C14A 69.5(13) . . . . ?
Sm1 C11A C15A C20A -121(2) . . . . ?
Sm1 C12A C13A C14A -68.8(8) . . . . ?
Sm1 C12A C13A C18A 118.1(10) . . . . ?
Sm1 C13A C14A C15A -67.0(12) . . . . ?
Sm1 C13A C14A C19A 118.5(12) . . . . ?
Sm1 C14A C15A C11A -69.1(14) . . . . ?
Sm1 C14A C15A C20A 121(2) . . . . ?
Sm1 C11B C12B C13B -70.2(10) . . . . ?
Sm1 C11B C12B C17B 115.7(14) . . . . ?
Sm1 C11B C15B C14B 71.0(11) . . . . ?
Sm1 C11B C15B C20B -113.6(19) . . . . ?
Sm1 C12B C13B C14B -69.4(9) . . . . ?
Sm1 C12B C13B C18B 119.6(13) . . . . ?
Sm1 C13B C14B C15B -65.9(12) . . . . ?
Sm1 C13B C14B C19B 120.8(13) . . . . ?
Sm1 C14B C15B C11B -69.4(11) . . . . ?
Sm1 C14B C15B C20B 115.3(19) . . . . ?
Sm1 P2 P3 P1 64.33(7) . . . . ?
Sm1 P2 P3 P2 -179.52(14) . . . 2_675 ?
Sm1 P2 P3 P3 -179.52(14) . . . 2_675 ?
Sm1 P2 P3 P4 -111.98(15) . . . 2_675 ?
Sm1 P2 P3 P5 110.88(13) . . . . ?
Sm1 P2 P3 P6 -64.87(7) . . . 2_675 ?
Sm1 P6 C31 Mo2B 173.0(2) 2_675 . . . ?
Sm1 P6 C31 O1 2.5(6) 2_675 . . . ?
Sm1 P6 C31 Mo1B -172.6(3) 2_675 . . . ?
Sm1 P6 O1 C31 -176.9(7) 2_675 . . . ?
P1 P2 P3 Sm1 -64.33(7) . . . . ?
P1 P2 P3 P2 116.15(15) . . . 2_675 ?
P1 P2 P3 P3 116.15(15) . . . 2_675 ?
P1 P2 P3 P4 -176.31(18) . . . 2_675 ?
P1 P2 P3 P5 46.56(12) . . . . ?
P1 P2 P3 P6 -129.20(12) . . . 2_675 ?
P1 P4 C33 Mo2B -49.7(4) . . . . ?
P1 P4 C33 O3 127.9(18) . . . . ?
P1 P4 C33 Mo1B -52.7(6) . . . . ?
P1 P5 C36 Mo2B 50.5(6) . . . . ?
P1 P5 C36 O6 -130.9(17) . . . . ?
P1 P5 C36 Mo1B 49.9(4) . . . . ?
P1 Mo2B Mo1B C21B -166.5(7) . . . . ?
P1 Mo2B Mo1B C22B -178.0(4) . . . . ?
P1 Mo2B Mo1B C23B -150.0(12) . . . . ?
P1 Mo2B Mo1B C24B -117.9(5) . . . . ?
P1 Mo2B Mo1B C25B -128.5(6) . . . . ?
P1 Mo2B Mo1B P4 43.6(15) . . . . ?
P1 Mo2B Mo1B P5 49.4(13) . . . . ?
P1 Mo2B Mo1B P6 84.96(11) . . . . ?
P1 Mo2B Mo1B C31 107.3(2) . . . . ?
P1 Mo2B Mo1B C33 14(5) . . . . ?
P2 P2 P3 Sm1 179.52(14) 2_675 . . . ?
P2 P2 P3 P1 -116.15(15) 2_675 . . . ?
P2 P2 P3 P3 0.001(2) 2_675 . . 2_675 ?
P2 P2 P3 P4 67.54(16) 2_675 . . 2_675 ?
P2 P2 P3 P5 -69.60(15) 2_675 . . . ?
P2 P2 P3 P6 114.65(15) 2_675 . . 2_675 ?
P2 P4 C33 Mo2B -99.7(11) . . . . ?
P2 P4 C33 O3 78(2) . . . . ?
P2 P4 C33 Mo1B -102.7(12) . . . . ?
P2 P5 C35 O5 82(2) 2_675 . . . ?
P2 P5 C35 Mo1A -98.0(15) 2_675 . . . ?
P2 P5 C35 Mo2A -94.0(14) 2_675 . . . ?
P2 P5 C36 Mo2B -145(5) 2_675 . . . ?
P2 P5 C36 O6 33(7) 2_675 . . . ?
P2 P5 C36 Mo1B -146(5) 2_675 . . . ?
P2 P6 C31 Mo2B 78.4(12) 2_675 . . . ?
P2 P6 C31 O1 -92.0(13) 2_675 . . . ?
P2 P6 C31 Mo1B 92.9(12) 2_675 . . . ?
P2 P6 O1 Sm1 -28.9(3) 2_675 . . 2_675 ?
P2 P6 O1 C31 154.1(7) 2_675 . . . ?
P3 P2 P3 Sm1 179.52(14) 2_675 . . . ?
P3 P2 P3 P1 -116.15(15) 2_675 . . . ?
P3 P2 P3 P2 -0.001(1) 2_675 . . 2_675 ?
P3 P2 P3 P4 67.54(16) 2_675 . . 2_675 ?
P3 P2 P3 P5 -69.60(15) 2_675 . . . ?
P3 P2 P3 P6 114.65(15) 2_675 . . 2_675 ?
P3 P4 C34 O4 -80.0(18) 2_675 . . . ?
P3 P4 C34 Mo1A 99.0(9) 2_675 . . . ?
P3 P4 C34 Mo2A 97.0(10) 2_675 . . . ?
P3 P5 C35 O5 -64(5) . . . . ?
P3 P5 C35 Mo1A 116(4) . . . . ?
P3 P5 C35 Mo2A 119(4) . . . . ?
P3 P5 C36 Mo2B 103.7(11) . . . . ?
P3 P5 C36 O6 -78(2) . . . . ?
P3 P5 C36 Mo1B 103.0(10) . . . . ?
P3 P6 C31 Mo2B -94.7(9) 2_675 . . . ?
P3 P6 C31 O1 94.8(10) 2_675 . . . ?
P3 P6 C31 Mo1B -80.2(10) 2_675 . . . ?
P3 P6 O1 Sm1 30.5(3) 2_675 . . 2_675 ?
P3 P6 O1 C31 -146.5(7) 2_675 . . . ?
P4 P2 P3 Sm1 -112.65(12) . . . . ?
P4 P2 P3 P1 -48.33(13) . . . . ?
P4 P2 P3 P2 67.82(16) . . . 2_675 ?
P4 P2 P3 P3 67.82(16) . . . 2_675 ?
P4 P2 P3 P4 135.36(12) . . . 2_675 ?
P4 P2 P3 P5 -1.8(2) . . . . ?
P4 P2 P3 P6 -177.53(14) . . . 2_675 ?
P4 P6 C31 Mo2B -56.3(3) . . . . ?
P4 P6 C31 O1 133.3(4) . . . . ?
P4 P6 C31 Mo1B -41.8(4) . . . . ?
P4 P6 O1 Sm1 104.8(3) . . . 2_675 ?
P4 P6 O1 C31 -72.1(7) . . . . ?
P4 Mo2B Mo1B C21B 149.9(11) . . . . ?
P4 Mo2B Mo1B C22B 138.4(18) . . . . ?
P4 Mo2B Mo1B C23B 166(3) . . . . ?
P4 Mo2B Mo1B C24B -161.5(19) . . . . ?
P4 Mo2B Mo1B C25B -172.0(10) . . . . ?
P4 Mo2B Mo1B P1 -43.6(15) . . . . ?
P4 Mo2B Mo1B P5 6(3) . . . . ?
P4 Mo2B Mo1B P6 41.4(14) . . . . ?
P4 Mo2B Mo1B C31 63.7(15) . . . . ?
P4 Mo2B Mo1B C33 -29(4) . . . . ?
P4 Mo1A Mo2A C21A 175.1(12) . . . . ?
P4 Mo1A Mo2A C22A -172(2) . . . . ?
P4 Mo1A Mo2A C23A -135(2) . . . . ?
P4 Mo1A Mo2A C24A -124.8(12) . . . . ?
P4 Mo1A Mo2A C25A -155.3(8) . . . . ?
P4 Mo1A Mo2A P5 28(4) . . . . ?
P4 Mo1A Mo2A P6 58.1(13) . . . . ?
P4 Mo1A Mo2A C34 -20(4) . . . . ?
P4 Mo1A Mo2A C32 -46.7(18) . . . . ?
P4 Mo1A Mo2A C35 68(6) . . . . ?
P5 P2 P3 Sm1 112.24(11) 2_675 . . . ?
P5 P2 P3 P1 176.56(14) 2_675 . . . ?
P5 P2 P3 P2 -67.29(15) 2_675 . . 2_675 ?
P5 P2 P3 P3 -67.29(15) 2_675 . . 2_675 ?
P5 P2 P3 P4 0.3(2) 2_675 . . 2_675 ?
P5 P2 P3 P5 -136.88(12) 2_675 . . . ?
P5 P2 P3 P6 47.36(12) 2_675 . . 2_675 ?
P5 P6 C31 Mo2B 37.6(4) . . . . ?
P5 P6 C31 O1 -132.9(4) . . . . ?
P5 P6 C31 Mo1B 52.0(4) . . . . ?
P5 P6 O1 Sm1 -107.3(3) . . . 2_675 ?
P5 P6 O1 C31 75.8(7) . . . . ?
P5 Mo2B Mo1B C21B 144.1(18) . . . . ?
P5 Mo2B Mo1B C22B 132.6(11) . . . . ?
P5 Mo2B Mo1B C23B 160.6(4) . . . . ?
P5 Mo2B Mo1B C24B -167.3(9) . . . . ?
P5 Mo2B Mo1B C25B -177.9(18) . . . . ?
P5 Mo2B Mo1B P1 -49.4(13) . . . . ?
P5 Mo2B Mo1B P4 -6(3) . . . . ?
P5 Mo2B Mo1B P6 35.5(13) . . . . ?
P5 Mo2B Mo1B C31 57.9(13) . . . . ?
P5 Mo2B Mo1B C33 -35(6) . . . . ?
P5 Mo1A Mo2A C21A 147(2) . . . . ?
P5 Mo1A Mo2A C22A 160.7(14) . . . . ?
P5 Mo1A Mo2A C23A -162.3(15) . . . . ?
P5 Mo1A Mo2A C24A -152(3) . . . . ?
P5 Mo1A Mo2A C25A 177(4) . . . . ?
P5 Mo1A Mo2A P4 -28(4) . . . . ?
P5 Mo1A Mo2A P6 30(2) . . . . ?
P5 Mo1A Mo2A C34 -47(7) . . . . ?
P5 Mo1A Mo2A C32 -74.3(18) . . . . ?
P5 Mo1A Mo2A C35 41(3) . . . . ?
P6 P2 P3 Sm1 64.87(7) 2_675 . . . ?
P6 P2 P3 P1 129.20(12) 2_675 . . . ?
P6 P2 P3 P2 -114.65(15) 2_675 . . 2_675 ?
P6 P2 P3 P3 -114.65(15) 2_675 . . 2_675 ?
P6 P2 P3 P4 -47.11(14) 2_675 . . 2_675 ?
P6 P2 P3 P5 175.76(16) 2_675 . . . ?
P6 P4 C33 Mo2B 45.6(8) . . . . ?
P6 P4 C33 O3 -136.9(16) . . . . ?
P6 P4 C33 Mo1B 42.6(10) . . . . ?
P6 P4 C34 O4 -127.3(13) . . . . ?
P6 P4 C34 Mo1A 51.6(4) . . . . ?
P6 P4 C34 Mo2A 49.6(5) . . . . ?
P6 P5 C35 O5 131.3(18) . . . . ?
P6 P5 C35 Mo1A -49.0(7) . . . . ?
P6 P5 C35 Mo2A -45.1(5) . . . . ?
P6 P5 C36 Mo2B -46.9(8) . . . . ?
P6 P5 C36 O6 131.7(16) . . . . ?
P6 P5 C36 Mo1B -47.5(6) . . . . ?
P6 Mo2B Mo1B C21B 108.5(6) . . . . ?
P6 Mo2B Mo1B C22B 97.0(5) . . . . ?
P6 Mo2B Mo1B C23B 125.1(13) . . . . ?
P6 Mo2B Mo1B C24B 157.1(5) . . . . ?
P6 Mo2B Mo1B C25B 146.6(6) . . . . ?
P6 Mo2B Mo1B P1 -84.96(11) . . . . ?
P6 Mo2B Mo1B P4 -41.4(14) . . . . ?
P6 Mo2B Mo1B P5 -35.5(13) . . . . ?
P6 Mo2B Mo1B C31 22.3(2) . . . . ?
P6 Mo2B Mo1B C33 -71(5) . . . . ?
P6 C31 O1 Sm1 -4.2(9) . . . 2_675 ?
P6 Mo1A Mo2A C21A 117.0(5) . . . . ?
P6 Mo1A Mo2A C22A 130.2(14) . . . . ?
P6 Mo1A Mo2A C23A 167.2(12) . . . . ?
P6 Mo1A Mo2A C24A 177.1(5) . . . . ?
P6 Mo1A Mo2A C25A 146.6(16) . . . . ?
P6 Mo1A Mo2A P4 -58.1(13) . . . . ?
P6 Mo1A Mo2A P5 -30(2) . . . . ?
P6 Mo1A Mo2A C34 -78(5) . . . . ?
P6 Mo1A Mo2A C32 -104.8(6) . . . . ?
P6 Mo1A Mo2A C35 10(5) . . . . ?
Mo2B C21B C22B C23B -61.7(10) . . . . ?
Mo2B C21B C22B C27B 121.1(15) . . . . ?
Mo2B C21B C22B Mo1B -5.0(4) . . . . ?
Mo2B C21B C25B C24B 71.1(8) . . . . ?
Mo2B C21B C25B C30B -118.5(12) . . . . ?
Mo2B C21B C25B Mo1B 14.33(17) . . . . ?
Mo2B C22B C23B C24B -58.6(7) . . . . ?
Mo2B C22B C23B C28B 120.1(13) . . . . ?
Mo2B C22B C23B Mo1B 9.8(4) . . . . ?
Mo2B C23B C24B C25B -60.9(7) . . . . ?
Mo2B C23B C24B C29B 123.0(10) . . . . ?
Mo2B C23B C24B Mo1B 11.2(2) . . . . ?
Mo2B C24B C25B C21B -70.9(9) . . . . ?
Mo2B C24B C25B C30B 118.4(11) . . . . ?
Mo2B C24B C25B Mo1B -4.6(5) . . . . ?
Mo2B P4 C33 O3 178(2) . . . . ?
Mo2B P4 C33 Mo1B -3.0(5) . . . . ?
Mo2B P5 C36 O6 179(2) . . . . ?
Mo2B P5 C36 Mo1B -0.7(5) . . . . ?
Mo2B P6 C31 O1 -170.4(6) . . . . ?
Mo2B P6 C31 Mo1B 14.48(16) . . . . ?
Mo2B P6 O1 Sm1 -172.5(3) . . . 2_675 ?
Mo2B P6 O1 C31 10.6(7) . . . . ?
C31 P6 O1 Sm1 176.9(7) . . . 2_675 ?
C31 Mo2B Mo1B C21B 86.2(7) . . . . ?
C31 Mo2B Mo1B C22B 74.7(5) . . . . ?
C31 Mo2B Mo1B C23B 102.7(13) . . . . ?
C31 Mo2B Mo1B C24B 134.8(5) . . . . ?
C31 Mo2B Mo1B C25B 124.2(7) . . . . ?
C31 Mo2B Mo1B P1 -107.3(2) . . . . ?
C31 Mo2B Mo1B P4 -63.7(15) . . . . ?
C31 Mo2B Mo1B P5 -57.9(13) . . . . ?
C31 Mo2B Mo1B P6 -22.3(2) . . . . ?
C31 Mo2B Mo1B C33 -93(5) . . . . ?
O1 P6 C31 Mo2B 170.4(6) . . . . ?
O1 P6 C31 Mo1B -175.1(7) . . . . ?
O3 P4 C33 Mo2B -178(2) . . . . ?
O3 P4 C33 Mo1B 179(2) . . . . ?
C34 Mo1A Mo2A C21A -165(5) . . . . ?
C34 Mo1A Mo2A C22A -152(6) . . . . ?
C34 Mo1A Mo2A C23A -115(6) . . . . ?
C34 Mo1A Mo2A C24A -105(5) . . . . ?
C34 Mo1A Mo2A C25A -135(4) . . . . ?
C34 Mo1A Mo2A P4 20(4) . . . . ?
C34 Mo1A Mo2A P5 47(7) . . . . ?
C34 Mo1A Mo2A P6 78(5) . . . . ?
C34 Mo1A Mo2A C32 -27(5) . . . . ?
C34 Mo1A Mo2A C35 88(9) . . . . ?
O4 P4 C34 Mo1A 178.9(16) . . . . ?
O4 P4 C34 Mo2A 176.9(17) . . . . ?
C32 Mo1A Mo2A C21A -138.2(9) . . . . ?
C32 Mo1A Mo2A C22A -125.0(10) . . . . ?
C32 Mo1A Mo2A C23A -88.0(9) . . . . ?
C32 Mo1A Mo2A C24A -78.1(9) . . . . ?
C32 Mo1A Mo2A C25A -109(2) . . . . ?
C32 Mo1A Mo2A P4 46.7(18) . . . . ?
C32 Mo1A Mo2A P5 74.3(18) . . . . ?
C32 Mo1A Mo2A P6 104.8(6) . . . . ?
C32 Mo1A Mo2A C34 27(5) . . . . ?
C32 Mo1A Mo2A C35 115(5) . . . . ?
C35 Mo1A Mo2A C21A 107(5) . . . . ?
C35 Mo1A Mo2A C22A 120(4) . . . . ?
C35 Mo1A Mo2A C23A 157(5) . . . . ?
C35 Mo1A Mo2A C24A 167(6) . . . . ?
C35 Mo1A Mo2A C25A 136(7) . . . . ?
C35 Mo1A Mo2A P4 -68(6) . . . . ?
C35 Mo1A Mo2A P5 -41(3) . . . . ?
C35 Mo1A Mo2A P6 -10(5) . . . . ?
C35 Mo1A Mo2A C34 -88(9) . . . . ?
C35 Mo1A Mo2A C32 -115(5) . . . . ?
O5 P5 C35 Mo1A 180(2) . . . . ?
O5 P5 C35 Mo2A -176(2) . . . . ?
C36 Mo2B Mo1B C21B 151(7) . . . . ?
C36 Mo2B Mo1B C22B 140(6) . . . . ?
C36 Mo2B Mo1B C23B 168(5) . . . . ?
C36 Mo2B Mo1B C24B -160(6) . . . . ?
C36 Mo2B Mo1B C25B -170(7) . . . . ?
C36 Mo2B Mo1B P1 -42(6) . . . . ?
C36 Mo2B Mo1B P4 2(8) . . . . ?
C36 Mo2B Mo1B P5 7(5) . . . . ?
C36 Mo2B Mo1B P6 43(7) . . . . ?
C36 Mo2B Mo1B C31 65(7) . . . . ?
C36 Mo2B Mo1B C33 -28(11) . . . . ?
O6 P5 C36 Mo2B -179(2) . . . . ?
O6 P5 C36 Mo1B -179(2) . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C38 C37 C42 C41 0.0 . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C39 C40 C41 C42 0.0 . . . . ?
C40 C41 C42 C37 0.0 . . . . ?
C42 C37 C38 C39 0.0 . . . . ?
C43 C37 C38 C39 179.5(12) . . . . ?
C43 C37 C42 C41 -179.5(12) . . . . ?
C44 C45 C46 C47 0.0 . . . . ?
C45 C44 C49 C48 0.0 . . . . ?
C45 C46 C47 C48 0.0 . . . . ?
C46 C47 C48 C49 0.0 . . . . ?
C47 C48 C49 C44 0.0 . . . . ?
C49 C44 C45 C46 0.0 . . . . ?
C50 C44 C45 C46 -173.0(18) . . . . ?
C50 C44 C49 C48 173.0(18) . . . . ?
Mo1B C21B C22B C23B -56.7(9) . . . . ?
Mo1B C21B C22B C27B 126.1(16) . . . . ?
Mo1B C21B C22B Mo2B 5.0(4) . . . . ?
Mo1B C21B C25B C24B 56.7(7) . . . . ?
Mo1B C21B C25B C30B -132.8(12) . . . . ?
Mo1B C21B C25B Mo2B -14.33(17) . . . . ?
Mo1B C22B C23B C24B -68.3(7) . . . . ?
Mo1B C22B C23B C28B 110.3(14) . . . . ?
Mo1B C22B C23B Mo2B -9.8(4) . . . . ?
Mo1B C23B C24B C25B -72.2(7) . . . . ?
Mo1B C23B C24B C29B 111.8(9) . . . . ?
Mo1B C23B C24B Mo2B -11.2(2) . . . . ?
Mo1B C24B C25B C21B -66.3(10) . . . . ?
Mo1B C24B C25B C30B 123.0(11) . . . . ?
Mo1B C24B C25B Mo2B 4.6(5) . . . . ?
Mo1B P4 C33 Mo2B 3.0(5) . . . . ?
Mo1B P4 C33 O3 -179(2) . . . . ?
Mo1B P5 C36 Mo2B 0.7(5) . . . . ?
Mo1B P5 C36 O6 179(2) . . . . ?
Mo1B P6 C31 Mo2B -14.48(16) . . . . ?
Mo1B P6 C31 O1 175.1(7) . . . . ?
Mo1B P6 O1 Sm1 171.6(3) . . . 2_675 ?
Mo1B P6 O1 C31 -5.4(7) . . . . ?
Mo1A C21A C22A C23A -67.3(13) . . . . ?
Mo1A C21A C22A C27A 126.3(17) . . . . ?
Mo1A C21A C22A Mo2A 4.8(6) . . . . ?
Mo1A C21A C25A C24A 74.9(9) . . . . ?
Mo1A C21A C25A C30A -110.2(16) . . . . ?
Mo1A C21A C25A Mo2A 9.0(4) . . . . ?
Mo1A C22A C23A C24A -56.0(12) . . . . ?
Mo1A C22A C23A C28A 133.8(14) . . . . ?
Mo1A C22A C23A Mo2A 12.3(2) . . . . ?
Mo1A C23A C24A C25A -55.9(9) . . . . ?
Mo1A C23A C24A C29A 124.2(14) . . . . ?
Mo1A C23A C24A Mo2A 3.6(5) . . . . ?
Mo1A C24A C25A C21A -68.8(10) . . . . ?
Mo1A C24A C25A C30A 115.7(14) . . . . ?
Mo1A C24A C25A Mo2A -9.0(4) . . . . ?
Mo1A P4 C34 O4 -178.9(16) . . . . ?
Mo1A P4 C34 Mo2A -2.0(5) . . . . ?
Mo1A P5 C35 O5 -180(2) . . . . ?
Mo1A P5 C35 Mo2A 3.9(6) . . . . ?
Mo2A C21A C22A C23A -72.1(13) . . . . ?
Mo2A C21A C22A C27A 121.5(18) . . . . ?
Mo2A C21A C22A Mo1A -4.8(6) . . . . ?
Mo2A C21A C25A C24A 65.9(9) . . . . ?
Mo2A C21A C25A C30A -119.2(15) . . . . ?
Mo2A C21A C25A Mo1A -9.0(4) . . . . ?
Mo2A C22A C23A C24A -68.3(12) . . . . ?
Mo2A C22A C23A C28A 121.6(14) . . . . ?
Mo2A C22A C23A Mo1A -12.3(2) . . . . ?
Mo2A C23A C24A C25A -59.5(10) . . . . ?
Mo2A C23A C24A C29A 120.6(14) . . . . ?
Mo2A C23A C24A Mo1A -3.6(5) . . . . ?
Mo2A C24A C25A C21A -59.7(10) . . . . ?
Mo2A C24A C25A C30A 124.8(13) . . . . ?
Mo2A C24A C25A Mo1A 9.0(4) . . . . ?
Mo2A P4 C34 O4 -176.9(17) . . . . ?
Mo2A P4 C34 Mo1A 2.0(5) . . . . ?
Mo2A P5 C35 O5 176(2) . . . . ?
Mo2A P5 C35 Mo1A -3.9(6) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1402054'
_audit_update_record             
;
2015-05-20 deposited with the CCDC.
2015-09-08 downloaded from the CCDC.
;
_audit_creation_date             2015-03-30
_audit_creation_method           
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_shelxl_version_number           2014/7

#==============================================================================

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C64 H90 Mo2 O4 P6 Yb2, 2(C7 H8)'
_chemical_formula_sum            'C78 H106 Mo2 O4 P6 Yb2'
_chemical_formula_weight         1831.40
_chemical_melting_point          ?
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'
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -0.3850 5.5486 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.1924(3)
_cell_length_b                   12.6285(3)
_cell_length_c                   14.6371(4)
_cell_angle_alpha                99.581(2)
_cell_angle_beta                 110.455(2)
_cell_angle_gamma                94.847(2)
_cell_volume                     1888.44(9)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    31280
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.06
_cell_measurement_theta_min      1.97
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.952
_exptl_absorpt_correction_T_max  0.8814
_exptl_absorpt_correction_T_min  0.6591
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED, X-SHAPE & LANA'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.049
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            17122
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.042
_diffrn_reflns_theta_min         1.966
_diffrn_ambient_temperature      100
_diffrn_detector                 'CMOS pixel detector'
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'Dectris Pilatus 100k'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    .
_diffrn_radiation_monochromator  'single reflection optic'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo LFF Sealed Tube'
_diffrn_source_type              'Xenocs Genix3D microfocus'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6799
_reflns_number_total             7340
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2009)'
_computing_data_reduction        'STOE X-RED & LANA, PLATON (A.L.Spek, 2009)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2008)'
_computing_molecular_graphics    'Diamond 2/3, Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'MS Word, Olex2 (Dolomanov et al., 2009)'
_refine_diff_density_max         2.964
_refine_diff_density_min         -2.488
_refine_diff_density_rms         0.135
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     691
_refine_ls_number_reflns         7340
_refine_ls_number_restraints     20
_refine_ls_R_factor_all          0.0447
_refine_ls_R_factor_gt           0.0410
_refine_ls_restrained_S_all      1.084
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0433P)²+10.1569P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1014
_refine_ls_wR_factor_ref         0.1033
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C42-C40
 2.5 with sigma of 0.005
 C46-C40
 2.5 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
Uanis(C1B) \\sim Ueq, Uanis(C10A) \\sim Ueq, Uanis(C14A) \\sim Ueq: with sigma
of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: P1(0.5) P2(0.5) P3(0.5) P4(0.5) P5(0.5) P6(0.5) O1A(0.5) O2A(0.25)
 O2C(0.25) O1B(0.5) O2B(0.25) O2D(0.25) C1A(0.5) C2A(0.5) C3A(0.5) C4A(0.5)
 C5A(0.5) C6A(0.5) H6AA(0.5) H6AB(0.5) H6AC(0.5) C7A(0.5) H7AA(0.5) H7AB(0.5)
 H7AC(0.5) C8A(0.5) H8AA(0.5) H8AB(0.5) H8AC(0.5) C9A(0.5) H9AA(0.5) H9AB(0.5)
 H9AC(0.5) C10A(0.5) H10A(0.5) H10B(0.5) H10C(0.5) C11A(0.5) C12A(0.5)
 C13A(0.5) C14A(0.5) C15A(0.5) C16A(0.5) H16A(0.5) H16B(0.5) H16C(0.5)
 C17A(0.5) H17A(0.5) H17B(0.5) H17C(0.5) C18A(0.5) H18A(0.5) H18B(0.5)
 H18C(0.5) C19A(0.5) H19A(0.5) H19B(0.5) H19C(0.5) C20A(0.5) H20A(0.5)
 H20B(0.5) H20C(0.5) C21A(0.34) C22A(0.34) C23A(0.34) C24A(0.34) C25A(0.34)
 C26A(0.34) H26A(0.34) H26B(0.34) H26C(0.34) C27A(0.34) H27A(0.34) H27B(0.34)
 H27C(0.34) C28A(0.34) H28A(0.34) H28B(0.34) H28C(0.34) C29A(0.34) H29A(0.34)
 H29B(0.34) H29C(0.34) C30A(0.34) H30A(0.34) H30B(0.34) H30C(0.34) C31A(0.5)
 C32A(0.25) C32C(0.25) C1B(0.5) C2B(0.5) C3B(0.5) C4B(0.5) C5B(0.5) C6B(0.5)
 H6BA(0.5) H6BB(0.5) H6BC(0.5) C7B(0.5) H7BA(0.5) H7BB(0.5) H7BC(0.5) C8B(0.5)
 H8BA(0.5) H8BB(0.5) H8BC(0.5) C9B(0.5) H9BA(0.5) H9BB(0.5) H9BC(0.5) C10B(0.5)
 H10D(0.5) H10E(0.5) H10F(0.5) C11B(0.5) C12B(0.5) C13B(0.5) C14B(0.5)
 C15B(0.5) C16B(0.5) H16D(0.5) H16E(0.5) H16F(0.5) C17B(0.5) H17D(0.5)
 H17E(0.5) H17F(0.5) C18B(0.5) H18D(0.5) H18E(0.5) H18F(0.5) C19B(0.5)
 H19D(0.5) H19E(0.5) H19F(0.5) C20B(0.5) H20D(0.5) H20E(0.5) H20F(0.5)
 C21B(0.33) C22B(0.33) C23B(0.33) C24B(0.33) C25B(0.33) C26B(0.33) H26D(0.33)
 H26E(0.33) H26F(0.33) C27B(0.33) H27D(0.33) H27E(0.33) H27F(0.33) C28B(0.33)
 H28D(0.33) H28E(0.33) H28F(0.33) C29B(0.33) H29D(0.33) H29E(0.33) H29F(0.33)
 C30B(0.33) H30D(0.33) H30E(0.33) H30F(0.33) C31B(0.5) C32B(0.25) C32D(0.25)
 C21C(0.33) C22C(0.33) C23C(0.33) C24C(0.33) C25C(0.33) C26C(0.33) H26G(0.33)
 H26H(0.33) H26I(0.33) C27C(0.33) H27G(0.33) H27H(0.33) H27I(0.33) C28C(0.33)
 H28G(0.33) H28H(0.33) H28I(0.33) C29C(0.33) H29G(0.33) H29H(0.33) H29I(0.33)
 C30C(0.33) H30G(0.33) H30H(0.33) H30I(0.33) C40(0.5) H40A(0.5) H40B(0.5)
 H40C(0.5) C41(0.5) C42(0.5) H42(0.5) C43(0.5) H43(0.5) C44(0.5) H44(0.5)
 C45(0.5) H45(0.5) C46(0.5) H46(0.5) C33(0.5) H33A(0.5) H33B(0.5) H33C(0.5)
 C34(0.5) C35(0.5) H35(0.5) C36(0.5) H36(0.5) C37(0.5) H37(0.5) C38(0.5)
 H38(0.5) C39(0.5) H39(0.5)
5.a :
 C11B(C12B,C13B,C14B,C15B)
5.b Me refined with riding coordinates:
 C40(H40A,H40B,H40C)
5.c Aromatic/amide H refined with riding coordinates:
 C42(H42), C43(H43), C44(H44), C45(H45), C46(H46), C35(H35), C36(H36),
 C37(H37), C38(H38), C39(H39)
5.d Fitted hexagon refined as free rotating group:
 C41(C42,C43,C44,C45,C46), C34(C35,C36,C37,C38,C39)
5.e Idealised Me refined as rotating group:
 C6A(H6AA,H6AB,H6AC), C7A(H7AA,H7AB,H7AC), C8A(H8AA,H8AB,H8AC), C9A(H9AA,H9AB,
 H9AC), C10A(H10A,H10B,H10C), C16A(H16A,H16B,H16C), C17A(H17A,H17B,H17C),
 C18A(H18A,H18B,H18C), C19A(H19A,H19B,H19C), C20A(H20A,H20B,H20C), C26A(H26A,
 H26B,H26C), C27A(H27A,H27B,H27C), C28A(H28A,H28B,H28C), C29A(H29A,H29B,H29C),
 C30A(H30A,H30B,H30C), C6B(H6BA,H6BB,H6BC), C7B(H7BA,H7BB,H7BC), C8B(H8BA,H8BB,
 H8BC), C9B(H9BA,H9BB,H9BC), C10B(H10D,H10E,H10F), C16B(H16D,H16E,H16F),
 C17B(H17D,H17E,H17F), C18B(H18D,H18E,H18F), C19B(H19D,H19E,H19F), C20B(H20D,
 H20E,H20F), C26B(H26D,H26E,H26F), C27B(H27D,H27E,H27F), C28B(H28D,H28E,H28F),
 C29B(H29D,H29E,H29F), C30B(H30D,H30E,H30F), C26C(H26G,H26H,H26I), C27C(H27G,
 H27H,H27I), C28C(H28G,H28H,H28I), C29C(H29G,H29H,H29I), C30C(H30G,H30H,H30I),
 C33(H33A,H33B,H33C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Yb1 Yb 0.59979(2) 0.87689(2) 0.73988(2) 0.02552(8) Uani 1 1 d . . . . .
Mo1 Mo 0.22751(6) 0.80313(6) 0.38885(7) 0.0688(2) Uani 1 1 d . . . . .
P1 P 0.2814(3) 0.9772(3) 0.4866(3) 0.0508(10) Uani 0.5 1 d . . P . .
P2 P 0.3187(3) 0.9518(2) 0.3429(2) 0.0290(6) Uani 0.5 1 d . . P A .
P3 P 0.4390(3) 1.0635(3) 0.4796(3) 0.0426(8) Uani 0.5 1 d . . P A .
P4 P 0.4032(3) 0.8473(3) 0.5425(2) 0.0302(6) Uani 0.5 1 d . . P A .
P5 P 0.4380(3) 0.8218(3) 0.3973(3) 0.0483(9) Uani 0.5 1 d . . P . .
P6 P 0.4773(4) 1.0196(3) 0.5679(3) 0.0508(9) Uani 0.5 1 d . . P A .
O1A O 0.2550(8) 0.9768(6) 0.2502(6) 0.0342(17) Uani 0.5 1 d . . P A 1
O2A O 0.4380(18) 0.6731(16) 0.3243(16) 0.040(4) Uiso 0.25 1 d . . P B 1
O2C O 0.129(2) 1.0282(19) 0.486(2) 0.055(6) Uani 0.25 1 d . . P C 1
O1B O 0.4090(8) 0.7891(7) 0.6137(6) 0.0378(19) Uani 0.5 1 d . . P A 2
O2B O 0.4334(18) 0.6916(16) 0.2912(16) 0.040(4) Uiso 0.25 1 d . . P B 2
O2D O 0.139(2) 0.993(2) 0.5300(17) 0.049(5) Uani 0.25 1 d . . P C 2
C1A C 0.418(3) 0.965(4) 0.7866(13) 0.043(6) Uani 0.5 1 d . . P B 1
C2A C 0.442(4) 0.877(2) 0.836(3) 0.034(4) Uani 0.5 1 d . . P B 1
C3A C 0.565(5) 0.903(4) 0.911(2) 0.046(8) Uani 0.5 1 d . . P B 1
C4A C 0.620(4) 1.005(3) 0.905(3) 0.047(9) Uani 0.5 1 d . . P B 1
C5A C 0.528(6) 1.0440(16) 0.831(4) 0.046(5) Uani 0.5 1 d . . P B 1
C6A C 0.2868(17) 0.9752(18) 0.7121(12) 0.068(5) Uani 0.5 1 d . . P B 1
H6AA H 0.2528 0.9082 0.6606 0.103 Uiso 0.5 1 calc GR . P B 1
H6AB H 0.2964 1.0366 0.6808 0.103 Uiso 0.5 1 calc GR . P B 1
H6AC H 0.2271 0.9875 0.7468 0.103 Uiso 0.5 1 calc GR . P B 1
C7A C 0.3417(19) 0.7801(16) 0.8157(14) 0.072(5) Uani 0.5 1 d . . P B 1
H7AA H 0.3170 0.7402 0.7467 0.107 Uiso 0.5 1 calc GR . P B 1
H7AB H 0.2655 0.8043 0.8258 0.107 Uiso 0.5 1 calc GR . P B 1
H7AC H 0.3775 0.7324 0.8615 0.107 Uiso 0.5 1 calc GR . P B 1
C8A C 0.615(2) 0.8484(18) 0.9954(12) 0.074(6) Uani 0.5 1 d . . P B 1
H8AA H 0.6045 0.8896 1.0542 0.111 Uiso 0.5 1 calc GR . P B 1
H8AB H 0.7068 0.8446 1.0100 0.111 Uiso 0.5 1 calc GR . P B 1
H8AC H 0.5671 0.7747 0.9779 0.111 Uiso 0.5 1 calc GR . P B 1
C9A C 0.7478(19) 1.0712(18) 0.9755(15) 0.083(7) Uani 0.5 1 d . . P B 1
H9AA H 0.7919 1.0300 1.0252 0.124 Uiso 0.5 1 calc GR . P B 1
H9AB H 0.7331 1.1397 1.0093 0.124 Uiso 0.5 1 calc GR . P B 1
H9AC H 0.8015 1.0865 0.9374 0.124 Uiso 0.5 1 calc GR . P B 1
C10A C 0.539(2) 1.1595(14) 0.8121(15) 0.074(5) Uani 0.5 1 d . U P B 1
H10A H 0.4713 1.1619 0.7485 0.110 Uiso 0.5 1 calc GR . P B 1
H10B H 0.6237 1.1801 0.8095 0.110 Uiso 0.5 1 calc GR . P B 1
H10C H 0.5282 1.2103 0.8662 0.110 Uiso 0.5 1 calc GR . P B 1
C11A C 0.624(2) 0.6750(19) 0.686(3) 0.025(4) Uani 0.5 1 d . . P B 1
C12A C 0.709(4) 0.740(3) 0.647(3) 0.041(8) Uani 0.5 1 d . . P B 1
C13A C 0.811(2) 0.799(2) 0.737(2) 0.035(5) Uani 0.5 1 d . . P B 1
C14A C 0.794(2) 0.777(2) 0.8200(14) 0.037(5) Uani 0.5 1 d . U P B 1
C15A C 0.681(3) 0.698(2) 0.790(2) 0.036(5) Uani 0.5 1 d . . P B 1
C16A C 0.5110(16) 0.5915(12) 0.6199(15) 0.051(4) Uani 0.5 1 d . . P B 1
H16A H 0.4434 0.5922 0.6481 0.077 Uiso 0.5 1 calc GR . P B 1
H16B H 0.5376 0.5195 0.6151 0.077 Uiso 0.5 1 calc GR . P B 1
H16C H 0.4775 0.6080 0.5533 0.077 Uiso 0.5 1 calc GR . P B 1
C17A C 0.703(2) 0.7301(17) 0.5458(13) 0.063(5) Uani 0.5 1 d . . P B 1
H17A H 0.7660 0.6855 0.5353 0.095 Uiso 0.5 1 calc GR . P B 1
H17B H 0.7215 0.8025 0.5337 0.095 Uiso 0.5 1 calc GR . P B 1
H17C H 0.6158 0.6957 0.4995 0.095 Uiso 0.5 1 calc GR . P B 1
C18A C 0.9272(15) 0.8652(13) 0.7346(15) 0.056(4) Uani 0.5 1 d . . P B 1
H18A H 0.9924 0.8184 0.7332 0.085 Uiso 0.5 1 calc GR . P B 1
H18B H 0.9631 0.9240 0.7941 0.085 Uiso 0.5 1 calc GR . P B 1
H18C H 0.9020 0.8962 0.6748 0.085 Uiso 0.5 1 calc GR . P B 1
C19A C 0.8948(18) 0.811(2) 0.9245(12) 0.073(6) Uani 0.5 1 d . . P B 1
H19A H 0.9014 0.8890 0.9487 0.110 Uiso 0.5 1 calc GR . P B 1
H19B H 0.9785 0.7942 0.9237 0.110 Uiso 0.5 1 calc GR . P B 1
H19C H 0.8698 0.7709 0.9687 0.110 Uiso 0.5 1 calc GR . P B 1
C20A C 0.638(2) 0.6285(14) 0.8492(15) 0.069(6) Uani 0.5 1 d . . P B 1
H20A H 0.5462 0.6303 0.8364 0.104 Uiso 0.5 1 calc GR . P B 1
H20B H 0.6883 0.6565 0.9204 0.104 Uiso 0.5 1 calc GR . P B 1
H20C H 0.6509 0.5535 0.8301 0.104 Uiso 0.5 1 calc GR . P B 1
C21A C 0.076(3) 0.666(2) 0.256(2) 0.036(8) Uiso 0.34 1 d . . P D 1
C22A C 0.016(3) 0.748(2) 0.273(2) 0.023(7) Uiso 0.34 1 d . . P D 1
C23A C 0.0167(16) 0.7728(18) 0.3717(14) 0.024(4) Uiso 0.34 1 d . . P D 1
C24A C 0.074(3) 0.683(2) 0.417(2) 0.028(7) Uiso 0.34 1 d . . P D 1
C25A C 0.116(2) 0.6226(16) 0.341(2) 0.030(5) Uiso 0.34 1 d . . P D 1
C26A C 0.082(2) 0.627(2) 0.1535(18) 0.048(5) Uiso 0.34 1 d . . P D 1
H26A H 0.0001 0.5826 0.1087 0.072 Uiso 0.34 1 calc GR . P D 1
H26B H 0.1523 0.5838 0.1597 0.072 Uiso 0.34 1 calc GR . P D 1
H26C H 0.0985 0.6902 0.1262 0.072 Uiso 0.34 1 calc GR . P D 1
C27A C -0.049(2) 0.8260(19) 0.1993(19) 0.042(5) Uiso 0.34 1 d . . P D 1
H27A H -0.0009 0.8347 0.1559 0.064 Uiso 0.34 1 calc GR . P D 1
H27B H -0.0477 0.8973 0.2387 0.064 Uiso 0.34 1 calc GR . P D 1
H27C H -0.1388 0.7935 0.1584 0.064 Uiso 0.34 1 calc GR . P D 1
C28A C -0.0437(16) 0.8464(13) 0.4243(12) 0.030(3) Uiso 0.34 1 d . . P D 1
H28A H 0.0069 0.8615 0.4961 0.045 Uiso 0.34 1 calc GR . P D 1
H28B H -0.1316 0.8124 0.4115 0.045 Uiso 0.34 1 calc GR . P D 1
H28C H -0.0469 0.9145 0.4004 0.045 Uiso 0.34 1 calc GR . P D 1
C29A C 0.0850(19) 0.6553(16) 0.5100(14) 0.037(4) Uiso 0.34 1 d . . P D 1
H29A H 0.1043 0.7219 0.5612 0.056 Uiso 0.34 1 calc GR . P D 1
H29B H 0.1546 0.6118 0.5298 0.056 Uiso 0.34 1 calc GR . P D 1
H29C H 0.0034 0.6132 0.5029 0.056 Uiso 0.34 1 calc GR . P D 1
C30A C 0.169(2) 0.5158(18) 0.3420(18) 0.053(5) Uiso 0.34 1 d . . P D 1
H30A H 0.1091 0.4616 0.3519 0.079 Uiso 0.34 1 calc GR . P D 1
H30B H 0.2531 0.5266 0.3966 0.079 Uiso 0.34 1 calc GR . P D 1
H30C H 0.1786 0.4902 0.2784 0.079 Uiso 0.34 1 calc GR . P D 1
C31A C 0.2485(12) 0.9146(10) 0.2992(9) 0.033(2) Uani 0.5 1 d . . P A 1
C32A C 0.370(2) 0.719(2) 0.349(2) 0.028(6) Uiso 0.25 1 d . . P B 1
C32C C 0.164(2) 0.9571(19) 0.4529(19) 0.030(5) Uiso 0.25 1 d . . P C 1
C1B C 0.469(3) 1.013(3) 0.8028(14) 0.030(5) Uani 0.5 1 d . U P B 2
C2B C 0.4103(19) 0.909(3) 0.801(2) 0.025(3) Uani 0.5 1 d . . P B 2
C3B C 0.498(4) 0.8642(17) 0.874(2) 0.032(4) Uani 0.5 1 d . . P B 2
C4B C 0.612(4) 0.943(3) 0.923(2) 0.038(6) Uani 0.5 1 d . . P B 2
C5B C 0.592(2) 1.034(3) 0.878(2) 0.030(5) Uani 0.5 1 d . . P B 2
C6B C 0.3982(16) 1.0946(12) 0.7467(11) 0.052(3) Uani 0.5 1 d . . P B 2
H6BA H 0.4448 1.1195 0.7067 0.079 Uiso 0.5 1 calc GR . P B 2
H6BB H 0.3937 1.1569 0.7946 0.079 Uiso 0.5 1 calc GR . P B 2
H6BC H 0.3106 1.0597 0.7028 0.079 Uiso 0.5 1 calc GR . P B 2
C7B C 0.2706(11) 0.8577(12) 0.7422(10) 0.047(3) Uani 0.5 1 d . . P B 2
H7BA H 0.2393 0.8836 0.6797 0.070 Uiso 0.5 1 calc GR . P B 2
H7BB H 0.2179 0.8784 0.7815 0.070 Uiso 0.5 1 calc GR . P B 2
H7BC H 0.2645 0.7784 0.7273 0.070 Uiso 0.5 1 calc GR . P B 2
C8B C 0.4636(16) 0.7634(13) 0.9081(13) 0.056(4) Uani 0.5 1 d . . P B 2
H8BA H 0.4297 0.7017 0.8511 0.084 Uiso 0.5 1 calc GR . P B 2
H8BB H 0.3980 0.7754 0.9373 0.084 Uiso 0.5 1 calc GR . P B 2
H8BC H 0.5410 0.7478 0.9583 0.084 Uiso 0.5 1 calc GR . P B 2
C9B C 0.7226(14) 0.9471(15) 1.0189(9) 0.053(4) Uani 0.5 1 d . . P B 2
H9BA H 0.7194 1.0058 1.0706 0.079 Uiso 0.5 1 calc GR . P B 2
H9BB H 0.8043 0.9606 1.0090 0.079 Uiso 0.5 1 calc GR . P B 2
H9BC H 0.7164 0.8777 1.0397 0.079 Uiso 0.5 1 calc GR . P B 2
C10B C 0.6830(14) 1.1409(12) 0.9118(12) 0.052(4) Uani 0.5 1 d . . P B 2
H10D H 0.6575 1.1839 0.8602 0.078 Uiso 0.5 1 calc GR . P B 2
H10E H 0.7714 1.1268 0.9237 0.078 Uiso 0.5 1 calc GR . P B 2
H10F H 0.6790 1.1811 0.9737 0.078 Uiso 0.5 1 calc GR . P B 2
C11B C 0.680(3) 0.722(3) 0.6452(16) 0.029(7) Uani 0.5 1 d . . P B 2
C12B C 0.790(2) 0.7988(18) 0.6984(18) 0.034(5) Uani 0.5 1 d G . P B 2
C13B C 0.8201(15) 0.8011(14) 0.7993(15) 0.037(5) Uani 0.5 1 d G . P B 2
C14B C 0.729(2) 0.7260(19) 0.8084(15) 0.034(5) Uani 0.5 1 d G . P B 2
C15B C 0.642(2) 0.677(2) 0.7131(19) 0.054(13) Uani 0.5 1 d G . P B 2
C16B C 0.6283(19) 0.6822(15) 0.5292(10) 0.057(5) Uani 0.5 1 d . . P B 2
H16D H 0.5338 0.6730 0.5025 0.085 Uiso 0.5 1 calc GR . P B 2
H16E H 0.6564 0.6126 0.5128 0.085 Uiso 0.5 1 calc GR . P B 2
H16F H 0.6623 0.7360 0.4998 0.085 Uiso 0.5 1 calc GR . P B 2
C17B C 0.8785(15) 0.8558(13) 0.6577(15) 0.054(4) Uani 0.5 1 d . . P B 2
H17D H 0.9487 0.8141 0.6585 0.081 Uiso 0.5 1 calc GR . P B 2
H17E H 0.9147 0.9288 0.6992 0.081 Uiso 0.5 1 calc GR . P B 2
H17F H 0.8295 0.8615 0.5891 0.081 Uiso 0.5 1 calc GR . P B 2
C18B C 0.9372(14) 0.8649(13) 0.8837(13) 0.054(4) Uani 0.5 1 d . . P B 2
H18D H 1.0150 0.8489 0.8713 0.081 Uiso 0.5 1 calc GR . P B 2
H18E H 0.9401 0.8446 0.9462 0.081 Uiso 0.5 1 calc GR . P B 2
H18F H 0.9329 0.9427 0.8889 0.081 Uiso 0.5 1 calc GR . P B 2
C19B C 0.7388(19) 0.6785(16) 0.8988(13) 0.061(4) Uani 0.5 1 d . . P B 2
H19D H 0.7822 0.7348 0.9595 0.092 Uiso 0.5 1 calc GR . P B 2
H19E H 0.7886 0.6182 0.9004 0.092 Uiso 0.5 1 calc GR . P B 2
H19F H 0.6520 0.6519 0.8950 0.092 Uiso 0.5 1 calc GR . P B 2
C20B C 0.5245(17) 0.5870(13) 0.6822(17) 0.059(4) Uani 0.5 1 d . . P B 2
H20D H 0.4822 0.5985 0.7306 0.089 Uiso 0.5 1 calc GR . P B 2
H20E H 0.5534 0.5158 0.6804 0.089 Uiso 0.5 1 calc GR . P B 2
H20F H 0.4633 0.5896 0.6159 0.089 Uiso 0.5 1 calc GR . P B 2
C21B C 0.142(2) 0.6260(18) 0.318(2) 0.036(5) Uiso 0.33 1 d . . P D 2
C22B C 0.083(2) 0.684(3) 0.2436(18) 0.026(6) Uiso 0.33 1 d . . P D 2
C23B C 0.010(3) 0.767(2) 0.282(2) 0.031(9) Uiso 0.33 1 d . . P D 2
C24B C 0.022(2) 0.737(3) 0.3749(19) 0.036(5) Uiso 0.33 1 d . . P D 2
C25B C 0.106(3) 0.658(2) 0.401(2) 0.036(5) Uiso 0.33 1 d . . P D 2
C26B C 0.228(5) 0.536(4) 0.308(5) 0.135(17) Uiso 0.33 1 d . . P D 2
H26D H 0.2767 0.5543 0.2673 0.203 Uiso 0.33 1 calc GR . P D 2
H26E H 0.1724 0.4658 0.2762 0.203 Uiso 0.33 1 calc GR . P D 2
H26F H 0.2877 0.5326 0.3744 0.203 Uiso 0.33 1 calc GR . P D 2
C27B C 0.075(4) 0.664(4) 0.138(3) 0.086(11) Uiso 0.33 1 d . . P D 2
H27D H 0.1526 0.6362 0.1345 0.130 Uiso 0.33 1 calc GR . P D 2
H27E H 0.0682 0.7320 0.1141 0.130 Uiso 0.33 1 calc GR . P D 2
H27F H -0.0014 0.6103 0.0965 0.130 Uiso 0.33 1 calc GR . P D 2
C28B C -0.076(3) 0.822(3) 0.220(3) 0.070(9) Uiso 0.33 1 d . . P D 2
H28D H -0.0374 0.8491 0.1760 0.105 Uiso 0.33 1 calc GR . P D 2
H28E H -0.0949 0.8832 0.2606 0.105 Uiso 0.33 1 calc GR . P D 2
H28F H -0.1561 0.7721 0.1795 0.105 Uiso 0.33 1 calc GR . P D 2
C29B C -0.037(7) 0.771(6) 0.453(6) 0.18(3) Uiso 0.33 1 d . . P D 2
H29D H -0.0577 0.8445 0.4520 0.272 Uiso 0.33 1 calc GR . P D 2
H29E H 0.0240 0.7686 0.5194 0.272 Uiso 0.33 1 calc GR . P D 2
H29F H -0.1167 0.7203 0.4377 0.272 Uiso 0.33 1 calc GR . P D 2
C30B C 0.135(4) 0.620(3) 0.494(3) 0.082(8) Uiso 0.33 1 d . . P D 2
H30D H 0.2004 0.5726 0.5009 0.123 Uiso 0.33 1 calc GR . P D 2
H30E H 0.0557 0.5800 0.4944 0.123 Uiso 0.33 1 calc GR . P D 2
H30F H 0.1664 0.6829 0.5507 0.123 Uiso 0.33 1 calc GR . P D 2
C31B C 0.3439(13) 0.7951(11) 0.5337(10) 0.036(3) Uani 0.5 1 d . . P A 2
C32B C 0.368(2) 0.735(2) 0.322(2) 0.030(6) Uiso 0.25 1 d . . P B 2
C32D C 0.175(2) 0.9320(18) 0.4873(18) 0.027(4) Uiso 0.25 1 d . . P C 2
C21C C 0.145(2) 0.6463(17) 0.2815(18) 0.035(4) Uiso 0.33 1 d . . P D 3
C22C C 0.060(3) 0.718(2) 0.2501(18) 0.036(5) Uiso 0.33 1 d . . P D 3
C23C C 0.0043(17) 0.7483(17) 0.317(2) 0.032(4) Uiso 0.33 1 d . . P D 3
C24C C 0.057(3) 0.693(3) 0.398(2) 0.032(8) Uiso 0.33 1 d . . P D 3
C25C C 0.136(2) 0.6267(18) 0.376(2) 0.030(5) Uiso 0.33 1 d . . P D 3
C26C C 0.215(3) 0.592(2) 0.222(2) 0.072(7) Uiso 0.33 1 d . . P D 3
H26G H 0.2078 0.6269 0.1660 0.108 Uiso 0.33 1 calc GR . P D 3
H26H H 0.1775 0.5151 0.1972 0.108 Uiso 0.33 1 calc GR . P D 3
H26I H 0.3064 0.5983 0.2646 0.108 Uiso 0.33 1 calc GR . P D 3
C27C C 0.028(3) 0.754(3) 0.151(2) 0.073(7) Uiso 0.33 1 d . . P D 3
H27G H 0.0246 0.8323 0.1607 0.110 Uiso 0.33 1 calc GR . P D 3
H27H H -0.0556 0.7144 0.1033 0.110 Uiso 0.33 1 calc GR . P D 3
H27I H 0.0952 0.7385 0.1238 0.110 Uiso 0.33 1 calc GR . P D 3
C28C C -0.099(3) 0.817(3) 0.302(3) 0.084(9) Uiso 0.33 1 d . . P D 3
H28G H -0.0717 0.8839 0.2845 0.125 Uiso 0.33 1 calc GR . P D 3
H28H H -0.1169 0.8348 0.3632 0.125 Uiso 0.33 1 calc GR . P D 3
H28I H -0.1778 0.7771 0.2475 0.125 Uiso 0.33 1 calc GR . P D 3
C29C C 0.007(4) 0.689(3) 0.481(3) 0.083(8) Uiso 0.33 1 d . . P D 3
H29G H -0.0179 0.7592 0.4996 0.124 Uiso 0.33 1 calc GR . P D 3
H29H H 0.0753 0.6735 0.5383 0.124 Uiso 0.33 1 calc GR . P D 3
H29I H -0.0675 0.6316 0.4575 0.124 Uiso 0.33 1 calc GR . P D 3
C30C C 0.202(3) 0.543(2) 0.425(2) 0.067(7) Uiso 0.33 1 d . . P D 3
H30G H 0.1559 0.4709 0.3871 0.101 Uiso 0.33 1 calc GR . P D 3
H30H H 0.2019 0.5532 0.4930 0.101 Uiso 0.33 1 calc GR . P D 3
H30I H 0.2908 0.5505 0.4278 0.101 Uiso 0.33 1 calc GR . P D 3
C40 C -0.389(4) 0.573(4) 0.107(2) 0.20(2) Uiso 0.5 1 d D . P E -2
H40A H -0.4198 0.5716 0.0349 0.294 Uiso 0.5 1 calc R . P E -2
H40B H -0.4587 0.5380 0.1227 0.294 Uiso 0.5 1 calc R . P E -2
H40C H -0.3619 0.6479 0.1441 0.294 Uiso 0.5 1 calc R . P E -2
C41 C -0.277(2) 0.5118(19) 0.1338(14) 0.19(2) Uiso 0.5 1 d . . P E -2
C42 C -0.2167(19) 0.5022(16) 0.2320(13) 0.083(6) Uiso 0.5 1 d DG . P E -2
H42 H -0.2451 0.5359 0.2821 0.099 Uiso 0.5 1 calc R . P E -2
C43 C -0.115(2) 0.4432(19) 0.2569(14) 0.161(14) Uiso 0.5 1 d G . P E -2
H43 H -0.0736 0.4366 0.3241 0.193 Uiso 0.5 1 calc R . P E -2
C44 C -0.073(2) 0.394(2) 0.1836(19) 0.125(11) Uiso 0.5 1 d G . P E -2
H44 H -0.0036 0.3535 0.2007 0.149 Uiso 0.5 1 calc R . P E -2
C45 C -0.134(2) 0.403(2) 0.0854(17) 0.151(17) Uiso 0.5 1 d G . P E -2
H45 H -0.1051 0.3697 0.0353 0.182 Uiso 0.5 1 calc R . P E -2
C46 C -0.235(2) 0.462(2) 0.0604(12) 0.130(10) Uiso 0.5 1 d DG . P E -2
H46 H -0.2766 0.4690 -0.0067 0.157 Uiso 0.5 1 calc R . P E -2
C33 C -0.122(3) 0.387(2) 0.127(3) 0.094(7) Uiso 0.5 1 d . . P F -1
H33A H -0.0319 0.4214 0.1505 0.141 Uiso 0.5 1 calc GR . P F -1
H33B H -0.1572 0.3692 0.0534 0.141 Uiso 0.5 1 calc GR . P F -1
H33C H -0.1272 0.3204 0.1518 0.141 Uiso 0.5 1 calc GR . P F -1
C34 C -0.1975(10) 0.4623(8) 0.1621(7) 0.051(3) Uiso 0.5 1 d . . P F -1
C35 C -0.1789(10) 0.4795(8) 0.2628(7) 0.044(3) Uiso 0.5 1 d G . P F -1
H35 H -0.1201 0.4427 0.3055 0.053 Uiso 0.5 1 calc R . P F -1
C36 C -0.2464(11) 0.5507(9) 0.3009(7) 0.066(4) Uiso 0.5 1 d G . P F -1
H36 H -0.2337 0.5625 0.3697 0.079 Uiso 0.5 1 calc R . P F -1
C37 C -0.3325(12) 0.6046(10) 0.2383(9) 0.069(4) Uiso 0.5 1 d G . P F -1
H37 H -0.3786 0.6533 0.2644 0.083 Uiso 0.5 1 calc R . P F -1
C38 C -0.3511(13) 0.5874(11) 0.1377(9) 0.111(9) Uiso 0.5 1 d G . P F -1
H38 H -0.4099 0.6242 0.0949 0.133 Uiso 0.5 1 calc R . P F -1
C39 C -0.2836(12) 0.5162(11) 0.0996(6) 0.066(4) Uiso 0.5 1 d G . P F -1
H39 H -0.2963 0.5044 0.0308 0.080 Uiso 0.5 1 calc R . P F -1


_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
Yb1 O1A 2.306(8) 2_676 ?
Yb1 O1B 2.315(8) . ?
Yb1 C2A 2.613(15) . ?
Yb1 C4A 2.61(3) . ?
Yb1 C11A 2.61(2) . ?
Yb1 C1B 2.610(17) . ?
Yb1 C2B 2.610(13) . ?
Yb1 C3B 2.608(16) . ?
Yb1 C5B 2.61(2) . ?
Yb1 C11B 2.61(3) . ?
Yb1 C14B 2.61(2) . ?
Yb1 C15B 2.60(3) . ?
Mo1 C23A 2.276(17) . ?
Mo1 C31A 2.130(12) . ?
Mo1 C32A 2.17(2) . ?
Mo1 C32C 2.30(2) . ?
Mo1 C21B 2.27(2) . ?
Mo1 C24B 2.30(2) . ?
Mo1 C25B 2.25(2) . ?
Mo1 C31B 2.090(13) . ?
Mo1 C32B 2.28(3) . ?
Mo1 C32D 2.25(2) . ?
Mo1 C21C 2.210(19) . ?
Mo1 C22C 2.25(2) . ?
P1 P2 2.261(5) . ?
P1 P3 2.036(5) . ?
P1 P4 2.293(5) . ?
P1 P6 2.067(5) . ?
P1 O2C 1.88(2) . ?
P1 O2D 1.93(2) . ?
P1 C32C 1.22(2) . ?
P1 C32D 1.28(2) . ?
P2 Yb1 2.879(3) 2_676 ?
P2 P3 2.160(5) . ?
P2 P5 2.275(5) . ?
P2 P6 2.161(5) 2_676 ?
P2 O1A 1.396(9) . ?
P2 C31A 0.856(12) . ?
P3 Yb1 3.311(4) 2_676 ?
P3 P3 2.216(6) 2_676 ?
P3 P4 2.162(5) 2_676 ?
P3 P5 2.073(5) 2_676 ?
P3 P6 1.686(6) 2_676 ?
P3 P6 1.433(5) . ?
P4 P3 2.162(5) 2_676 ?
P4 P5 2.267(5) . ?
P4 P6 2.183(5) . ?
P4 O1B 1.360(9) . ?
P4 C31B 0.855(13) . ?
P5 P3 2.073(5) 2_676 ?
P5 P6 2.043(5) 2_676 ?
P5 O2A 2.000(19) . ?
P5 O2B 2.050(19) . ?
P5 C32A 1.38(2) . ?
P5 C32B 1.37(2) . ?
P6 P2 2.161(5) 2_676 ?
P6 P3 1.686(6) 2_676 ?
P6 P5 2.043(5) 2_676 ?
P6 P6 2.210(8) 2_676 ?
O1A Yb1 2.306(8) 2_676 ?
O1A C31A 1.161(14) . ?
O2A C32A 1.12(3) . ?
O2C C32C 1.11(3) . ?
O1B C31B 1.162(15) . ?
O2B C32B 1.12(3) . ?
O2D C32D 1.10(3) . ?
C1A C2A 1.41(3) . ?
C1A C5A 1.40(3) . ?
C1A C6A 1.53(2) . ?
C2A C3A 1.41(3) . ?
C2A C7A 1.51(2) . ?
C3A C4A 1.41(5) . ?
C3A C8A 1.48(3) . ?
C4A C5A 1.40(3) . ?
C4A C9A 1.51(4) . ?
C5A C10A 1.53(3) . ?
C6A H6AA 0.9800 . ?
C6A H6AB 0.9800 . ?
C6A H6AC 0.9800 . ?
C7A H7AA 0.9800 . ?
C7A H7AB 0.9800 . ?
C7A H7AC 0.9800 . ?
C8A H8AA 0.9800 . ?
C8A H8AB 0.9800 . ?
C8A H8AC 0.9800 . ?
C9A H9AA 0.9800 . ?
C9A H9AB 0.9800 . ?
C9A H9AC 0.9800 . ?
C10A H10A 0.9800 . ?
C10A H10B 0.9800 . ?
C10A H10C 0.9800 . ?
C11A C12A 1.51(4) . ?
C11A C15A 1.39(3) . ?
C11A C16A 1.49(3) . ?
C12A C13A 1.44(4) . ?
C12A C17A 1.45(4) . ?
C13A C14A 1.35(3) . ?
C13A C18A 1.51(3) . ?
C14A C15A 1.43(3) . ?
C14A C19A 1.51(2) . ?
C15A C20A 1.49(3) . ?
C16A H16A 0.9800 . ?
C16A H16B 0.9800 . ?
C16A H16C 0.9800 . ?
C17A H17A 0.9800 . ?
C17A H17B 0.9800 . ?
C17A H17C 0.9800 . ?
C18A H18A 0.9800 . ?
C18A H18B 0.9800 . ?
C18A H18C 0.9800 . ?
C19A H19A 0.9800 . ?
C19A H19B 0.9800 . ?
C19A H19C 0.9800 . ?
C20A H20A 0.9800 . ?
C20A H20B 0.9800 . ?
C20A H20C 0.9800 . ?
C21A C22A 1.31(5) . ?
C21A C25A 1.38(4) . ?
C21A C26A 1.53(4) . ?
C22A C23A 1.42(3) . ?
C22A C27A 1.62(3) . ?
C23A C24A 1.48(4) . ?
C23A C28A 1.46(2) . ?
C24A C25A 1.47(4) . ?
C24A C29A 1.44(3) . ?
C25A C30A 1.52(3) . ?
C26A H26A 0.9800 . ?
C26A H26B 0.9800 . ?
C26A H26C 0.9800 . ?
C27A H27A 0.9800 . ?
C27A H27B 0.9800 . ?
C27A H27C 0.9800 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C29A H29A 0.9800 . ?
C29A H29B 0.9800 . ?
C29A H29C 0.9800 . ?
C30A H30A 0.9800 . ?
C30A H30B 0.9800 . ?
C30A H30C 0.9800 . ?
C1B C2B 1.42(3) . ?
C1B C5B 1.40(2) . ?
C1B C6B 1.52(2) . ?
C2B C3B 1.40(3) . ?
C2B C7B 1.52(2) . ?
C3B C4B 1.43(3) . ?
C3B C8B 1.51(2) . ?
C4B C5B 1.42(4) . ?
C4B C9B 1.50(4) . ?
C5B C10B 1.52(3) . ?
C6B H6BA 0.9800 . ?
C6B H6BB 0.9800 . ?
C6B H6BC 0.9800 . ?
C7B H7BA 0.9800 . ?
C7B H7BB 0.9800 . ?
C7B H7BC 0.9800 . ?
C8B H8BA 0.9800 . ?
C8B H8BB 0.9800 . ?
C8B H8BC 0.9800 . ?
C9B H9BA 0.9800 . ?
C9B H9BB 0.9800 . ?
C9B H9BC 0.9800 . ?
C10B H10D 0.9800 . ?
C10B H10E 0.9800 . ?
C10B H10F 0.9800 . ?
C11B C12B 1.390(14) . ?
C11B C15B 1.388(14) . ?
C11B C16B 1.56(3) . ?
C12B C13B 1.390(14) . ?
C12B C17B 1.51(2) . ?
C13B C14B 1.389(14) . ?
C13B C18B 1.50(2) . ?
C14B C15B 1.390(14) . ?
C14B C19B 1.52(3) . ?
C15B C20B 1.55(3) . ?
C16B H16D 0.9800 . ?
C16B H16E 0.9800 . ?
C16B H16F 0.9800 . ?
C17B H17D 0.9800 . ?
C17B H17E 0.9800 . ?
C17B H17F 0.9800 . ?
C18B H18D 0.9800 . ?
C18B H18E 0.9800 . ?
C18B H18F 0.9800 . ?
C19B H19D 0.9800 . ?
C19B H19E 0.9800 . ?
C19B H19F 0.9800 . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21B C22B 1.42(4) . ?
C21B C25B 1.41(4) . ?
C21B C26B 1.56(6) . ?
C22B C23B 1.53(4) . ?
C22B C27B 1.49(5) . ?
C23B C24B 1.43(4) . ?
C23B C28B 1.40(4) . ?
C24B C25B 1.43(4) . ?
C24B C29B 1.54(7) . ?
C25B C30B 1.47(4) . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27B H27D 0.9800 . ?
C27B H27E 0.9800 . ?
C27B H27F 0.9800 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C21C C22C 1.39(3) . ?
C21C C25C 1.48(3) . ?
C21C C26C 1.48(4) . ?
C22C C23C 1.36(4) . ?
C22C C27C 1.53(4) . ?
C23C C24C 1.45(5) . ?
C23C C28C 1.48(4) . ?
C24C C25C 1.35(4) . ?
C24C C29C 1.50(4) . ?
C25C C30C 1.47(4) . ?
C26C H26G 0.9800 . ?
C26C H26H 0.9800 . ?
C26C H26I 0.9800 . ?
C27C H27G 0.9800 . ?
C27C H27H 0.9800 . ?
C27C H27I 0.9800 . ?
C28C H28G 0.9800 . ?
C28C H28H 0.9800 . ?
C28C H28I 0.9800 . ?
C29C H29G 0.9800 . ?
C29C H29H 0.9800 . ?
C29C H29I 0.9800 . ?
C30C H30G 0.9800 . ?
C30C H30H 0.9800 . ?
C30C H30I 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40 C41 1.494(4) . ?
C41 C42 1.3900 . ?
C41 C46 1.3900 . ?
C42 H42 0.9500 . ?
C42 C43 1.3900 . ?
C43 H43 0.9500 . ?
C43 C44 1.3900 . ?
C44 H44 0.9500 . ?
C44 C45 1.3900 . ?
C45 H45 0.9500 . ?
C45 C46 1.3900 . ?
C46 H46 0.9500 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 C34 1.47(3) . ?
C34 C35 1.3900 . ?
C34 C39 1.3900 . ?
C35 H35 0.9500 . ?
C35 C36 1.3900 . ?
C36 H36 0.9500 . ?
C36 C37 1.3900 . ?
C37 H37 0.9500 . ?
C37 C38 1.3900 . ?
C38 H38 0.9500 . ?
C38 C39 1.3900 . ?
C39 H39 0.9500 . ?

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
O1A Yb1 C2A 125.8(4) 2_676 . ?
O1A Yb1 C4A 77.7(9) 2_676 . ?
O1A Yb1 C11A 123.6(5) 2_676 . ?
O1B Yb1 C1B 88.7(7) . . ?
O1B Yb1 C2B 71.8(5) . . ?
O1B Yb1 C3B 91.0(9) . . ?
O1B Yb1 C5B 119.3(6) . . ?
O1B Yb1 C11B 78.3(6) . . ?
O1B Yb1 C14B 106.9(5) . . ?
O1B Yb1 C15B 77.9(6) . . ?
C4A Yb1 C2A 51.3(9) . . ?
C11A Yb1 C2A 107.3(9) . . ?
C11A Yb1 C4A 136.2(15) . . ?
C1B Yb1 C2B 31.5(6) . . ?
C1B Yb1 C5B 31.1(5) . . ?
C1B Yb1 C14B 135.7(7) . . ?
C2B Yb1 C14B 114.4(12) . . ?
C3B Yb1 C1B 52.1(6) . . ?
C3B Yb1 C2B 31.2(6) . . ?
C3B Yb1 C5B 52.0(8) . . ?
C3B Yb1 C11B 127.8(8) . . ?
C3B Yb1 C14B 85.7(8) . . ?
C5B Yb1 C2B 51.6(6) . . ?
C5B Yb1 C14B 114.4(11) . . ?
C11B Yb1 C1B 167.0(9) . . ?
C11B Yb1 C2B 140.2(8) . . ?
C11B Yb1 C5B 161.7(9) . . ?
C11B Yb1 C14B 51.0(6) . . ?
C15B Yb1 C1B 146.4(10) . . ?
C15B Yb1 C2B 115.1(10) . . ?
C15B Yb1 C3B 96.9(8) . . ?
C15B Yb1 C5B 141.4(11) . . ?
C15B Yb1 C11B 30.9(4) . . ?
C15B Yb1 C14B 31.0(4) . . ?
C23A Mo1 C32C 68.4(8) . . ?
C31A Mo1 C23A 108.8(6) . . ?
C31A Mo1 C32A 87.9(9) . . ?
C31A Mo1 C32C 75.9(8) . . ?
C32A Mo1 C23A 140.0(8) . . ?
C32A Mo1 C32C 151.4(9) . . ?
C21B Mo1 C24B 59.6(11) . . ?
C21B Mo1 C32B 74.5(10) . . ?
C25B Mo1 C21B 36.4(10) . . ?
C25B Mo1 C24B 36.6(11) . . ?
C25B Mo1 C32B 106.3(12) . . ?
C31B Mo1 C21B 102.4(8) . . ?
C31B Mo1 C24B 104.2(9) . . ?
C31B Mo1 C25B 83.2(7) . . ?
C31B Mo1 C32B 93.2(8) . . ?
C31B Mo1 C32D 75.6(7) . . ?
C32B Mo1 C24B 133.3(10) . . ?
C32D Mo1 C21B 132.7(10) . . ?
C32D Mo1 C24B 74.9(9) . . ?
C32D Mo1 C25B 98.1(11) . . ?
C32D Mo1 C32B 151.8(8) . . ?
C21C Mo1 C22C 36.3(9) . . ?
P2 P1 Mo1 62.23(12) . . ?
P2 P1 P4 92.01(16) . . ?
P3 P1 Mo1 113.08(18) . . ?
P3 P1 P2 60.07(18) . . ?
P3 P1 P4 89.77(18) . . ?
P3 P1 P6 40.88(15) . . ?
P4 P1 Mo1 61.40(13) . . ?
P6 P1 Mo1 112.84(19) . . ?
P6 P1 P2 90.43(19) . . ?
P6 P1 P4 59.82(18) . . ?
O2C P1 Mo1 108.3(8) . . ?
O2C P1 P2 118.1(9) . . ?
O2C P1 P3 126.9(8) . . ?
O2C P1 P4 140.2(9) . . ?
O2C P1 P6 137.6(8) . . ?
O2D P1 Mo1 103.7(7) . . ?
O2D P1 P2 138.8(7) . . ?
O2D P1 P3 142.3(8) . . ?
O2D P1 P4 115.9(9) . . ?
O2D P1 P6 129.2(7) . . ?
C32C P1 Mo1 73.7(11) . . ?
C32C P1 P2 99.8(12) . . ?
C32C P1 P3 145.4(13) . . ?
C32C P1 P4 120.6(12) . . ?
C32C P1 P6 169.7(12) . . ?
C32C P1 O2C 34.6(13) . . ?
C32D P1 Mo1 70.8(10) . . ?
C32D P1 P2 119.5(11) . . ?
C32D P1 P3 173.1(11) . . ?
C32D P1 P4 97.2(11) . . ?
C32D P1 P6 144.1(12) . . ?
C32D P1 O2D 33.0(12) . . ?
Mo1 P2 Yb1 171.94(16) . 2_676 ?
P1 P2 Yb1 124.90(16) . 2_676 ?
P1 P2 Mo1 60.04(12) . . ?
P1 P2 P5 88.12(18) . . ?
P3 P2 Yb1 80.78(14) . 2_676 ?
P3 P2 Mo1 106.79(15) . . ?
P3 P2 P1 54.80(15) . . ?
P3 P2 P5 88.16(17) . . ?
P3 P2 P6 45.93(16) . 2_676 ?
P5 P2 Yb1 124.63(16) . 2_676 ?
P5 P2 Mo1 59.51(12) . . ?
P6 P2 Yb1 80.82(14) 2_676 2_676 ?
P6 P2 Mo1 106.36(15) 2_676 . ?
P6 P2 P1 87.94(18) 2_676 . ?
P6 P2 P5 54.75(16) 2_676 . ?
O1A P2 Yb1 52.2(4) . 2_676 ?
O1A P2 Mo1 119.7(4) . . ?
O1A P2 P1 132.6(4) . . ?
O1A P2 P3 127.4(4) . . ?
O1A P2 P5 135.5(4) . . ?
O1A P2 P6 129.1(4) . 2_676 ?
C31A P2 Yb1 108.2(8) . 2_676 ?
C31A P2 Mo1 63.7(8) . . ?
C31A P2 P1 104.4(8) . . ?
C31A P2 P3 156.6(9) . . ?
C31A P2 P5 103.0(8) . . ?
C31A P2 P6 154.8(9) . 2_676 ?
C31A P2 O1A 56.1(9) . . ?
P1 P3 Yb1 115.19(17) . 2_676 ?
P1 P3 P2 65.12(16) . . ?
P1 P3 P3 93.3(2) . 2_676 ?
P1 P3 P4 174.7(2) . 2_676 ?
P1 P3 P5 120.1(3) . 2_676 ?
P2 P3 Yb1 59.13(12) . 2_676 ?
P2 P3 P3 89.4(2) . 2_676 ?
P2 P3 P4 110.0(2) . 2_676 ?
P3 P3 Yb1 115.6(3) 2_676 2_676 ?
P4 P3 Yb1 59.59(11) 2_676 2_676 ?
P4 P3 P3 88.7(2) 2_676 2_676 ?
P5 P3 Yb1 115.56(18) 2_676 2_676 ?
P5 P3 P2 174.5(2) 2_676 . ?
P5 P3 P3 92.0(2) 2_676 2_676 ?
P5 P3 P4 64.68(16) 2_676 2_676 ?
P6 P3 Yb1 75.32(18) 2_676 2_676 ?
P6 P3 Yb1 165.1(3) . 2_676 ?
P6 P3 P1 110.8(2) 2_676 . ?
P6 P3 P1 70.7(3) . . ?
P6 P3 P2 116.2(2) . . ?
P6 P3 P2 67.09(19) 2_676 . ?
P6 P3 P3 40.30(18) 2_676 2_676 ?
P6 P3 P3 49.5(2) . 2_676 ?
P6 P3 P4 67.8(2) 2_676 2_676 ?
P6 P3 P4 114.1(2) . 2_676 ?
P6 P3 P5 68.5(2) . 2_676 ?
P6 P3 P5 110.9(2) 2_676 2_676 ?
P6 P3 P6 89.8(3) . 2_676 ?
Mo1 P4 Yb1 171.57(17) . . ?
P1 P4 Yb1 124.32(15) . . ?
P1 P4 Mo1 59.79(11) . . ?
P3 P4 Yb1 80.33(13) 2_676 . ?
P3 P4 Mo1 107.70(15) 2_676 . ?
P3 P4 P1 87.90(17) 2_676 . ?
P3 P4 P5 55.75(16) 2_676 . ?
P3 P4 P6 45.65(17) 2_676 . ?
P5 P4 Yb1 125.64(16) . . ?
P5 P4 Mo1 59.81(11) . . ?
P5 P4 P1 87.53(17) . . ?
P6 P4 Yb1 80.07(14) . . ?
P6 P4 Mo1 107.28(15) . . ?
P6 P4 P1 54.94(16) . . ?
P6 P4 P5 88.43(19) . . ?
O1B P4 Yb1 51.7(4) . . ?
O1B P4 Mo1 119.8(4) . . ?
O1B P4 P1 132.6(4) . . ?
O1B P4 P3 128.2(4) . 2_676 ?
O1B P4 P5 136.2(4) . . ?
O1B P4 P6 126.3(4) . . ?
C31B P4 Yb1 109.8(9) . . ?
C31B P4 Mo1 61.8(9) . . ?
C31B P4 P1 100.7(9) . . ?
C31B P4 P3 158.5(9) . 2_676 ?
C31B P4 P5 104.5(9) . . ?
C31B P4 P6 152.4(9) . . ?
C31B P4 O1B 58.1(10) . . ?
P2 P5 Mo1 62.20(12) . . ?
P3 P5 Mo1 112.79(19) 2_676 . ?
P3 P5 P2 90.02(18) 2_676 . ?
P3 P5 P4 59.57(18) 2_676 . ?
P4 P5 Mo1 61.97(13) . . ?
P4 P5 P2 92.33(16) . . ?
P6 P5 Mo1 112.91(19) 2_676 . ?
P6 P5 P2 59.79(18) 2_676 . ?
P6 P5 P3 40.76(15) 2_676 2_676 ?
P6 P5 P4 89.71(19) 2_676 . ?
P6 P5 O2B 132.1(6) 2_676 . ?
O2A P5 Mo1 99.5(6) . . ?
O2A P5 P2 129.6(6) . . ?
O2A P5 P3 138.2(6) . 2_676 ?
O2A P5 P4 121.4(7) . . ?
O2A P5 P6 143.5(6) . 2_676 ?
O2B P5 Mo1 102.3(6) . . ?
O2B P5 P2 116.8(6) . . ?
O2B P5 P3 143.3(6) . 2_676 ?
O2B P5 P4 136.5(7) . . ?
C32A P5 Mo1 67.0(10) . . ?
C32A P5 P2 110.6(11) . . ?
C32A P5 P3 154.1(13) . 2_676 ?
C32A P5 P4 102.6(12) . . ?
C32A P5 P6 165.1(13) . 2_676 ?
C32A P5 O2A 32.5(11) . . ?
C32B P5 Mo1 71.7(11) . . ?
C32B P5 P2 98.5(12) . . ?
C32B P5 P3 171.4(12) . 2_676 ?
C32B P5 P4 119.7(13) . . ?
C32B P5 P6 145.5(13) . 2_676 ?
C32B P5 O2B 30.7(12) . . ?
P1 P6 Yb1 115.46(19) . . ?
P1 P6 P2 174.2(3) . 2_676 ?
P1 P6 P4 65.24(18) . . ?
P1 P6 P6 91.7(2) . 2_676 ?
P2 P6 Yb1 59.09(12) 2_676 . ?
P2 P6 P4 109.2(2) 2_676 . ?
P2 P6 P6 89.4(3) 2_676 2_676 ?
P3 P6 Yb1 75.19(18) 2_676 . ?
P3 P6 Yb1 165.3(3) . . ?
P3 P6 P1 68.4(2) . . ?
P3 P6 P1 110.6(2) 2_676 . ?
P3 P6 P2 66.98(19) 2_676 2_676 ?
P3 P6 P2 116.3(3) . 2_676 ?
P3 P6 P3 90.2(3) . 2_676 ?
P3 P6 P4 114.0(3) . . ?
P3 P6 P4 66.52(19) 2_676 . ?
P3 P6 P5 70.8(2) . 2_676 ?
P3 P6 P5 111.4(2) 2_676 2_676 ?
P3 P6 P6 40.45(19) 2_676 2_676 ?
P3 P6 P6 49.7(2) . 2_676 ?
P4 P6 Yb1 59.45(12) . . ?
P4 P6 P6 87.7(2) . 2_676 ?
P5 P6 Yb1 115.20(18) 2_676 . ?
P5 P6 P1 120.1(3) 2_676 . ?
P5 P6 P2 65.46(17) 2_676 2_676 ?
P5 P6 P4 174.4(3) 2_676 . ?
P5 P6 P6 93.7(2) 2_676 2_676 ?
P6 P6 Yb1 115.6(3) 2_676 . ?
P2 O1A Yb1 99.2(5) . 2_676 ?
C31A O1A Yb1 136.8(9) . 2_676 ?
C31A O1A P2 37.7(7) . . ?
C32A O2A P5 41.5(14) . . ?
C32C O2C P1 38.5(15) . . ?
P4 O1B Yb1 100.8(5) . . ?
C31B O1B Yb1 139.4(10) . . ?
C31B O1B P4 38.6(7) . . ?
C32B O2B P5 38.6(14) . . ?
C32D O2D P1 39.4(15) . . ?
C2A C1A Yb1 73.7(10) . . ?
C2A C1A C6A 124(5) . . ?
C5A C1A Yb1 75.0(10) . . ?
C5A C1A C2A 107.4(19) . . ?
C5A C1A C6A 128(5) . . ?
C6A C1A Yb1 125.1(11) . . ?
C1A C2A Yb1 75.2(10) . . ?
C1A C2A C3A 109(2) . . ?
C1A C2A C7A 124(5) . . ?
C3A C2A Yb1 75.4(12) . . ?
C3A C2A C7A 127(5) . . ?
C7A C2A Yb1 121.2(11) . . ?
C2A C3A Yb1 73.5(12) . . ?
C2A C3A C4A 107(2) . . ?
C2A C3A C8A 126(5) . . ?
C4A C3A Yb1 73.3(14) . . ?
C4A C3A C8A 125(5) . . ?
C8A C3A Yb1 130.2(15) . . ?
C3A C4A Yb1 75.6(15) . . ?
C3A C4A C9A 127(5) . . ?
C5A C4A Yb1 75.9(14) . . ?
C5A C4A C3A 109(3) . . ?
C5A C4A C9A 124(4) . . ?
C9A C4A Yb1 121.1(16) . . ?
C1A C5A Yb1 74.2(9) . . ?
C1A C5A C10A 125(5) . . ?
C4A C5A Yb1 73.2(14) . . ?
C4A C5A C1A 108(2) . . ?
C4A C5A C10A 126(5) . . ?
C10A C5A Yb1 125.0(11) . . ?
C1A C6A H6AA 109.5 . . ?
C1A C6A H6AB 109.5 . . ?
C1A C6A H6AC 109.5 . . ?
H6AA C6A H6AB 109.5 . . ?
H6AA C6A H6AC 109.5 . . ?
H6AB C6A H6AC 109.5 . . ?
C2A C7A H7AA 109.5 . . ?
C2A C7A H7AB 109.5 . . ?
C2A C7A H7AC 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C3A C8A H8AA 109.5 . . ?
C3A C8A H8AB 109.5 . . ?
C3A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C4A C9A H9AA 109.5 . . ?
C4A C9A H9AB 109.5 . . ?
C4A C9A H9AC 109.5 . . ?
H9AA C9A H9AB 109.5 . . ?
H9AA C9A H9AC 109.5 . . ?
H9AB C9A H9AC 109.5 . . ?
C5A C10A H10A 109.5 . . ?
C5A C10A H10B 109.5 . . ?
C5A C10A H10C 109.5 . . ?
H10A C10A H10B 109.5 . . ?
H10A C10A H10C 109.5 . . ?
H10B C10A H10C 109.5 . . ?
C12A C11A Yb1 75.2(14) . . ?
C15A C11A Yb1 75.5(12) . . ?
C15A C11A C12A 107.9(17) . . ?
C15A C11A C16A 128(2) . . ?
C16A C11A Yb1 121.7(15) . . ?
C16A C11A C12A 124(3) . . ?
C11A C12A Yb1 71.6(14) . . ?
C13A C12A Yb1 73.6(15) . . ?
C13A C12A C11A 103(2) . . ?
C13A C12A C17A 128(3) . . ?
C17A C12A Yb1 126(2) . . ?
C17A C12A C11A 128(3) . . ?
C12A C13A Yb1 74.9(15) . . ?
C12A C13A C18A 121(3) . . ?
C14A C13A Yb1 74.3(12) . . ?
C14A C13A C12A 112(2) . . ?
C14A C13A C18A 126(2) . . ?
C18A C13A Yb1 124.4(14) . . ?
C13A C14A Yb1 75.9(11) . . ?
C13A C14A C15A 108.5(17) . . ?
C13A C14A C19A 125(2) . . ?
C15A C14A Yb1 74.6(13) . . ?
C15A C14A C19A 125(2) . . ?
C19A C14A Yb1 126.6(13) . . ?
C11A C15A Yb1 73.6(11) . . ?
C11A C15A C14A 108.6(17) . . ?
C11A C15A C20A 121(2) . . ?
C14A C15A Yb1 73.8(12) . . ?
C14A C15A C20A 129(2) . . ?
C20A C15A Yb1 128.1(15) . . ?
C11A C16A H16A 109.5 . . ?
C11A C16A H16B 109.5 . . ?
C11A C16A H16C 109.5 . . ?
H16A C16A H16B 109.5 . . ?
H16A C16A H16C 109.5 . . ?
H16B C16A H16C 109.5 . . ?
C12A C17A H17A 109.5 . . ?
C12A C17A H17B 109.5 . . ?
C12A C17A H17C 109.5 . . ?
H17A C17A H17B 109.5 . . ?
H17A C17A H17C 109.5 . . ?
H17B C17A H17C 109.5 . . ?
C13A C18A H18A 109.5 . . ?
C13A C18A H18B 109.5 . . ?
C13A C18A H18C 109.5 . . ?
H18A C18A H18B 109.5 . . ?
H18A C18A H18C 109.5 . . ?
H18B C18A H18C 109.5 . . ?
C14A C19A H19A 109.5 . . ?
C14A C19A H19B 109.5 . . ?
C14A C19A H19C 109.5 . . ?
H19A C19A H19B 109.5 . . ?
H19A C19A H19C 109.5 . . ?
H19B C19A H19C 109.5 . . ?
C15A C20A H20A 109.5 . . ?
C15A C20A H20B 109.5 . . ?
C15A C20A H20C 109.5 . . ?
H20A C20A H20B 109.5 . . ?
H20A C20A H20C 109.5 . . ?
H20B C20A H20C 109.5 . . ?
C22A C21A Mo1 71.6(15) . . ?
C22A C21A C25A 108(3) . . ?
C22A C21A C26A 121(3) . . ?
C25A C21A Mo1 72.2(14) . . ?
C25A C21A C26A 130(3) . . ?
C26A C21A Mo1 126.0(18) . . ?
C21A C22A Mo1 76.2(16) . . ?
C21A C22A C23A 115(2) . . ?
C21A C22A C27A 128(3) . . ?
C23A C22A Mo1 69.7(11) . . ?
C23A C22A C27A 117(3) . . ?
C27A C22A Mo1 119.3(15) . . ?
C22A C23A Mo1 74.5(13) . . ?
C22A C23A C24A 103(2) . . ?
C22A C23A C28A 136(2) . . ?
C24A C23A Mo1 75.2(13) . . ?
C28A C23A Mo1 124.2(13) . . ?
C28A C23A C24A 119.6(19) . . ?
C23A C24A Mo1 67.8(12) . . ?
C25A C24A Mo1 71.7(13) . . ?
C25A C24A C23A 104(2) . . ?
C29A C24A Mo1 126.2(17) . . ?
C29A C24A C23A 130(3) . . ?
C29A C24A C25A 126(3) . . ?
C21A C25A Mo1 74.0(14) . . ?
C21A C25A C24A 109(2) . . ?
C21A C25A C30A 122(3) . . ?
C24A C25A Mo1 72.1(13) . . ?
C24A C25A C30A 128(3) . . ?
C30A C25A Mo1 129.7(17) . . ?
C21A C26A H26A 109.5 . . ?
C21A C26A H26B 109.5 . . ?
C21A C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
C22A C27A H27A 109.5 . . ?
C22A C27A H27B 109.5 . . ?
C22A C27A H27C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C23A C28A H28A 109.5 . . ?
C23A C28A H28B 109.5 . . ?
C23A C28A H28C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
C24A C29A H29A 109.5 . . ?
C24A C29A H29B 109.5 . . ?
C24A C29A H29C 109.5 . . ?
H29A C29A H29B 109.5 . . ?
H29A C29A H29C 109.5 . . ?
H29B C29A H29C 109.5 . . ?
C25A C30A H30A 109.5 . . ?
C25A C30A H30B 109.5 . . ?
C25A C30A H30C 109.5 . . ?
H30A C30A H30B 109.5 . . ?
H30A C30A H30C 109.5 . . ?
H30B C30A H30C 109.5 . . ?
P2 C31A Mo1 95.2(9) . . ?
P2 C31A O1A 86.2(11) . . ?
O1A C31A Mo1 177.1(10) . . ?
P5 C32A Mo1 77.3(11) . . ?
O2A C32A Mo1 176(2) . . ?
O2A C32A P5 106(2) . . ?
P1 C32C Mo1 75.6(11) . . ?
O2C C32C Mo1 176(2) . . ?
O2C C32C P1 107(2) . . ?
C2B C1B Yb1 74.3(9) . . ?
C2B C1B C6B 125(3) . . ?
C5B C1B Yb1 74.5(12) . . ?
C5B C1B C2B 107.4(19) . . ?
C5B C1B C6B 127(4) . . ?
C6B C1B Yb1 125.9(12) . . ?
C1B C2B Yb1 74.2(9) . . ?
C1B C2B C7B 126(4) . . ?
C3B C2B Yb1 74.3(9) . . ?
C3B C2B C1B 108.7(17) . . ?
C3B C2B C7B 124(3) . . ?
C7B C2B Yb1 124.2(9) . . ?
C2B C3B Yb1 74.5(9) . . ?
C2B C3B C4B 108(2) . . ?
C2B C3B C8B 125(3) . . ?
C4B C3B Yb1 74.8(13) . . ?
C4B C3B C8B 126(3) . . ?
C8B C3B Yb1 127.3(12) . . ?
C3B C4B Yb1 73.5(13) . . ?
C3B C4B C9B 129(4) . . ?
C5B C4B Yb1 73.7(14) . . ?
C5B C4B C3B 107(3) . . ?
C5B C4B C9B 122(4) . . ?
C9B C4B Yb1 128.4(18) . . ?
C1B C5B Yb1 74.4(12) . . ?
C1B C5B C4B 109(2) . . ?
C1B C5B C10B 125(4) . . ?
C4B C5B Yb1 74.9(14) . . ?
C4B C5B C10B 125(4) . . ?
C10B C5B Yb1 122.3(12) . . ?
C1B C6B H6BA 109.5 . . ?
C1B C6B H6BB 109.5 . . ?
C1B C6B H6BC 109.5 . . ?
H6BA C6B H6BB 109.5 . . ?
H6BA C6B H6BC 109.5 . . ?
H6BB C6B H6BC 109.5 . . ?
C2B C7B H7BA 109.5 . . ?
C2B C7B H7BB 109.5 . . ?
C2B C7B H7BC 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?
C3B C8B H8BA 109.5 . . ?
C3B C8B H8BB 109.5 . . ?
C3B C8B H8BC 109.5 . . ?
H8BA C8B H8BB 109.5 . . ?
H8BA C8B H8BC 109.5 . . ?
H8BB C8B H8BC 109.5 . . ?
C4B C9B H9BA 109.5 . . ?
C4B C9B H9BB 109.5 . . ?
C4B C9B H9BC 109.5 . . ?
H9BA C9B H9BB 109.5 . . ?
H9BA C9B H9BC 109.5 . . ?
H9BB C9B H9BC 109.5 . . ?
C5B C10B H10D 109.5 . . ?
C5B C10B H10E 109.5 . . ?
C5B C10B H10F 109.5 . . ?
H10D C10B H10E 109.5 . . ?
H10D C10B H10F 109.5 . . ?
H10E C10B H10F 109.5 . . ?
C12B C11B Yb1 75.5(9) . . ?
C12B C11B C16B 123(2) . . ?
C15B C11B Yb1 74.0(9) . . ?
C15B C11B C12B 108.0 . . ?
C15B C11B C16B 128(2) . . ?
C16B C11B Yb1 125.1(17) . . ?
C11B C12B Yb1 73.7(10) . . ?
C11B C12B C17B 127.6(19) . . ?
C13B C12B Yb1 74.7(10) . . ?
C13B C12B C11B 108.0 . . ?
C13B C12B C17B 123.5(19) . . ?
C17B C12B Yb1 126.0(13) . . ?
C12B C13B Yb1 74.7(10) . . ?
C12B C13B C18B 126.5(19) . . ?
C14B C13B Yb1 73.8(9) . . ?
C14B C13B C12B 108.0 . . ?
C14B C13B C18B 125.2(19) . . ?
C18B C13B Yb1 122.0(11) . . ?
C13B C14B Yb1 75.5(9) . . ?
C13B C14B C15B 108.0 . . ?
C13B C14B C19B 127.5(18) . . ?
C15B C14B Yb1 73.9(11) . . ?
C15B C14B C19B 122.4(19) . . ?
C19B C14B Yb1 129.8(14) . . ?
C11B C15B Yb1 75.0(10) . . ?
C11B C15B C14B 108.0 . . ?
C11B C15B C20B 123(2) . . ?
C14B C15B Yb1 75.1(10) . . ?
C14B C15B C20B 129(2) . . ?
C20B C15B Yb1 116.8(17) . . ?
C11B C16B H16D 109.5 . . ?
C11B C16B H16E 109.5 . . ?
C11B C16B H16F 109.5 . . ?
H16D C16B H16E 109.5 . . ?
H16D C16B H16F 109.5 . . ?
H16E C16B H16F 109.5 . . ?
C12B C17B H17D 109.5 . . ?
C12B C17B H17E 109.5 . . ?
C12B C17B H17F 109.5 . . ?
H17D C17B H17E 109.5 . . ?
H17D C17B H17F 109.5 . . ?
H17E C17B H17F 109.5 . . ?
C13B C18B H18D 109.5 . . ?
C13B C18B H18E 109.5 . . ?
C13B C18B H18F 109.5 . . ?
H18D C18B H18E 109.5 . . ?
H18D C18B H18F 109.5 . . ?
H18E C18B H18F 109.5 . . ?
C14B C19B H19D 109.5 . . ?
C14B C19B H19E 109.5 . . ?
C14B C19B H19F 109.5 . . ?
H19D C19B H19E 109.5 . . ?
H19D C19B H19F 109.5 . . ?
H19E C19B H19F 109.5 . . ?
C15B C20B H20D 109.5 . . ?
C15B C20B H20E 109.5 . . ?
C15B C20B H20F 109.5 . . ?
H20D C20B H20E 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C22B C21B Mo1 75.0(15) . . ?
C22B C21B C26B 125(4) . . ?
C25B C21B Mo1 71.1(12) . . ?
C25B C21B C22B 109(2) . . ?
C25B C21B C26B 126(3) . . ?
C26B C21B Mo1 122(3) . . ?
C21B C22B Mo1 69.2(13) . . ?
C21B C22B C23B 110(2) . . ?
C21B C22B C27B 128(3) . . ?
C23B C22B Mo1 70.7(14) . . ?
C27B C22B Mo1 132(2) . . ?
C27B C22B C23B 122(3) . . ?
C22B C23B Mo1 71.4(14) . . ?
C24B C23B Mo1 70.6(14) . . ?
C24B C23B C22B 100(3) . . ?
C28B C23B Mo1 136(2) . . ?
C28B C23B C22B 122(3) . . ?
C28B C23B C24B 134(3) . . ?
C23B C24B Mo1 73.4(14) . . ?
C23B C24B C29B 134(4) . . ?
C25B C24B Mo1 69.9(12) . . ?
C25B C24B C23B 114(2) . . ?
C25B C24B C29B 112(4) . . ?
C29B C24B Mo1 125(3) . . ?
C21B C25B Mo1 72.5(13) . . ?
C21B C25B C24B 106.0(19) . . ?
C21B C25B C30B 131(3) . . ?
C24B C25B Mo1 73.5(13) . . ?
C24B C25B C30B 123(3) . . ?
C30B C25B Mo1 121.8(19) . . ?
C21B C26B H26D 109.5 . . ?
C21B C26B H26E 109.5 . . ?
C21B C26B H26F 109.5 . . ?
H26D C26B H26E 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C22B C27B H27D 109.5 . . ?
C22B C27B H27E 109.5 . . ?
C22B C27B H27F 109.5 . . ?
H27D C27B H27E 109.5 . . ?
H27D C27B H27F 109.5 . . ?
H27E C27B H27F 109.5 . . ?
C23B C28B H28D 109.5 . . ?
C23B C28B H28E 109.5 . . ?
C23B C28B H28F 109.5 . . ?
H28D C28B H28E 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C24B C29B H29D 109.5 . . ?
C24B C29B H29E 109.5 . . ?
C24B C29B H29F 109.5 . . ?
H29D C29B H29E 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C25B C30B H30D 109.5 . . ?
C25B C30B H30E 109.5 . . ?
C25B C30B H30F 109.5 . . ?
H30D C30B H30E 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
P4 C31B Mo1 97.1(10) . . ?
P4 C31B O1B 83.3(12) . . ?
O1B C31B Mo1 179.0(11) . . ?
P5 C32B Mo1 73.6(11) . . ?
O2B C32B Mo1 172(2) . . ?
O2B C32B P5 111(2) . . ?
P1 C32D Mo1 76.6(10) . . ?
O2D C32D Mo1 174(2) . . ?
O2D C32D P1 108(2) . . ?
C22C C21C Mo1 73.5(12) . . ?
C22C C21C C25C 106(2) . . ?
C22C C21C C26C 125(3) . . ?
C25C C21C Mo1 75.0(12) . . ?
C25C C21C C26C 129(2) . . ?
C26C C21C Mo1 122.5(17) . . ?
C21C C22C Mo1 70.2(12) . . ?
C21C C22C C27C 124(3) . . ?
C23C C22C Mo1 76.2(13) . . ?
C23C C22C C21C 111(2) . . ?
C23C C22C C27C 125(3) . . ?
C27C C22C Mo1 122.8(17) . . ?
C22C C23C Mo1 69.5(12) . . ?
C22C C23C C24C 107(2) . . ?
C22C C23C C28C 124(3) . . ?
C24C C23C Mo1 71.4(12) . . ?
C24C C23C C28C 129(3) . . ?
C28C C23C Mo1 128.5(18) . . ?
C23C C24C Mo1 72.3(14) . . ?
C23C C24C C29C 125(3) . . ?
C25C C24C Mo1 73.0(14) . . ?
C25C C24C C23C 109(2) . . ?
C25C C24C C29C 125(4) . . ?
C29C C24C Mo1 132(2) . . ?
C21C C25C Mo1 66.9(11) . . ?
C24C C25C Mo1 73.2(15) . . ?
C24C C25C C21C 107(2) . . ?
C24C C25C C30C 132(3) . . ?
C30C C25C Mo1 126.8(17) . . ?
C30C C25C C21C 121(2) . . ?
C21C C26C H26G 109.5 . . ?
C21C C26C H26H 109.5 . . ?
C21C C26C H26I 109.5 . . ?
H26G C26C H26H 109.5 . . ?
H26G C26C H26I 109.5 . . ?
H26H C26C H26I 109.5 . . ?
C22C C27C H27G 109.5 . . ?
C22C C27C H27H 109.5 . . ?
C22C C27C H27I 109.5 . . ?
H27G C27C H27H 109.5 . . ?
H27G C27C H27I 109.5 . . ?
H27H C27C H27I 109.5 . . ?
C23C C28C H28G 109.5 . . ?
C23C C28C H28H 109.5 . . ?
C23C C28C H28I 109.5 . . ?
H28G C28C H28H 109.5 . . ?
H28G C28C H28I 109.5 . . ?
H28H C28C H28I 109.5 . . ?
C24C C29C H29G 109.5 . . ?
C24C C29C H29H 109.5 . . ?
C24C C29C H29I 109.5 . . ?
H29G C29C H29H 109.5 . . ?
H29G C29C H29I 109.5 . . ?
H29H C29C H29I 109.5 . . ?
C25C C30C H30G 109.5 . . ?
C25C C30C H30H 109.5 . . ?
C25C C30C H30I 109.5 . . ?
H30G C30C H30H 109.5 . . ?
H30G C30C H30I 109.5 . . ?
H30H C30C H30I 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C41 C40 H40A 109.5 . . ?
C41 C40 H40B 109.5 . . ?
C41 C40 H40C 109.5 . . ?
C42 C41 C40 120.0(3) . . ?
C42 C41 C46 120.0 . . ?
C46 C41 C40 120.0(3) . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.0 . . ?
C43 C42 H42 120.0 . . ?
C42 C43 H43 120.0 . . ?
C42 C43 C44 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44 120.0 . . ?
C44 C45 H45 120.0 . . ?
C44 C45 C46 120.0 . . ?
C46 C45 H45 120.0 . . ?
C41 C46 H46 120.0 . . ?
C45 C46 C41 120.0 . . ?
C45 C46 H46 120.0 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
C35 C34 C33 117.5(15) . . ?
C35 C34 C39 120.0 . . ?
C39 C34 C33 122.5(15) . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0 . . ?
C36 C35 H35 120.0 . . ?
C35 C36 H36 120.0 . . ?
C37 C36 C35 120.0 . . ?
C37 C36 H36 120.0 . . ?
C36 C37 H37 120.0 . . ?
C36 C37 C38 120.0 . . ?
C38 C37 H37 120.0 . . ?
C37 C38 H38 120.0 . . ?
C39 C38 C37 120.0 . . ?
C39 C38 H38 120.0 . . ?
C34 C39 H39 120.0 . . ?
C38 C39 C34 120.0 . . ?
C38 C39 H39 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Yb1 P2 O1A C31A 176.4(11) 2_676 . . . ?
Yb1 P2 C31A Mo1 179.62(17) 2_676 . . . ?
Yb1 P2 C31A O1A -3.0(9) 2_676 . . . ?
Yb1 P3 P6 Yb1 -7.8(18) 2_676 . . . ?
Yb1 P3 P6 P1 -116.1(9) 2_676 . . . ?
Yb1 P3 P6 P2 60.3(10) 2_676 . . 2_676 ?
Yb1 P3 P6 P3 -3.9(9) 2_676 . . 2_676 ?
Yb1 P3 P6 P4 -68.1(9) 2_676 . . . ?
Yb1 P3 P6 P5 108.8(9) 2_676 . . 2_676 ?
Yb1 P3 P6 P6 -3.9(9) 2_676 . . 2_676 ?
Yb1 P4 O1B C31B 178.4(11) . . . . ?
Yb1 P4 C31B Mo1 179.63(18) . . . . ?
Yb1 P4 C31B O1B -1.3(9) . . . . ?
Yb1 O1A C31A P2 5.1(16) 2_676 . . . ?
Yb1 O1B C31B P4 2.4(16) . . . . ?
Yb1 C1A C2A C3A 68.6(14) . . . . ?
Yb1 C1A C2A C7A -117.9(15) . . . . ?
Yb1 C1A C5A C4A -65.8(15) . . . . ?
Yb1 C1A C5A C10A 122.0(18) . . . . ?
Yb1 C2A C3A C4A 66.2(16) . . . . ?
Yb1 C2A C3A C8A -128(3) . . . . ?
Yb1 C3A C4A C5A 69.4(17) . . . . ?
Yb1 C3A C4A C9A -118(2) . . . . ?
Yb1 C4A C5A C1A 66.5(13) . . . . ?
Yb1 C4A C5A C10A -121.4(17) . . . . ?
Yb1 C11A C12A C13A 67.6(16) . . . . ?
Yb1 C11A C12A C17A -122(3) . . . . ?
Yb1 C11A C15A C14A -66.1(15) . . . . ?
Yb1 C11A C15A C20A 125(2) . . . . ?
Yb1 C12A C13A C14A 65.6(14) . . . . ?
Yb1 C12A C13A C18A -121.4(18) . . . . ?
Yb1 C13A C14A C15A 68.1(15) . . . . ?
Yb1 C13A C14A C19A -125.0(19) . . . . ?
Yb1 C14A C15A C11A 66.0(14) . . . . ?
Yb1 C14A C15A C20A -126(2) . . . . ?
Yb1 C1B C2B C3B 66.9(11) . . . . ?
Yb1 C1B C2B C7B -121.1(15) . . . . ?
Yb1 C1B C5B C4B -67.5(16) . . . . ?
Yb1 C1B C5B C10B 118.9(19) . . . . ?
Yb1 C2B C3B C4B 68.0(16) . . . . ?
Yb1 C2B C3B C8B -125.0(17) . . . . ?
Yb1 C3B C4B C5B 66.7(17) . . . . ?
Yb1 C3B C4B C9B -126(3) . . . . ?
Yb1 C4B C5B C1B 67.2(15) . . . . ?
Yb1 C4B C5B C10B -119.2(19) . . . . ?
Yb1 C11B C12B C13B 67.5(9) . . . . ?
Yb1 C11B C12B C17B -123.3(17) . . . . ?
Yb1 C11B C15B C14B -68.5(10) . . . . ?
Yb1 C11B C15B C20B 113(2) . . . . ?
Yb1 C12B C13B C14B 66.8(10) . . . . ?
Yb1 C12B C13B C18B -118.7(16) . . . . ?
Yb1 C13B C14B C15B 67.4(11) . . . . ?
Yb1 C13B C14B C19B -129(2) . . . . ?
Yb1 C14B C15B C11B 68.4(9) . . . . ?
Yb1 C14B C15B C20B -113(3) . . . . ?
Mo1 P1 O2C C32C -3(3) . . . . ?
Mo1 P1 C32C O2C 177(3) . . . . ?
Mo1 P1 C32D O2D -176(3) . . . . ?
Mo1 P2 O1A Yb1 -179.11(14) . . . 2_676 ?
Mo1 P2 O1A C31A -2.7(11) . . . . ?
Mo1 P2 C31A O1A 177.4(10) . . . . ?
Mo1 P4 O1B Yb1 -179.39(15) . . . . ?
Mo1 P4 O1B C31B -0.9(10) . . . . ?
Mo1 P4 C31B O1B 179.1(10) . . . . ?
Mo1 P5 C32A O2A 178(3) . . . . ?
Mo1 P5 C32B O2B -173(3) . . . . ?
Mo1 C21A C22A C23A -59.6(18) . . . . ?
Mo1 C21A C22A C27A 117(3) . . . . ?
Mo1 C21A C25A C24A 64.1(17) . . . . ?
Mo1 C21A C25A C30A -127(2) . . . . ?
Mo1 C22A C23A C24A -70.2(14) . . . . ?
Mo1 C22A C23A C28A 123(2) . . . . ?
Mo1 C23A C24A C25A -62.9(16) . . . . ?
Mo1 C23A C24A C29A 119(3) . . . . ?
Mo1 C24A C25A C21A -65.4(18) . . . . ?
Mo1 C24A C25A C30A 127(2) . . . . ?
Mo1 C21B C22B C23B -59.0(19) . . . . ?
Mo1 C21B C22B C27B 128(3) . . . . ?
Mo1 C21B C25B C24B 66.4(15) . . . . ?
Mo1 C21B C25B C30B -117(3) . . . . ?
Mo1 C22B C23B C24B -65.4(16) . . . . ?
Mo1 C22B C23B C28B 134(3) . . . . ?
Mo1 C23B C24B C25B -58.1(17) . . . . ?
Mo1 C23B C24B C29B 123(5) . . . . ?
Mo1 C24B C25B C21B -65.7(15) . . . . ?
Mo1 C24B C25B C30B 118(2) . . . . ?
Mo1 C21C C22C C23C -65.9(16) . . . . ?
Mo1 C21C C22C C27C 117(2) . . . . ?
Mo1 C21C C25C C24C 62.7(17) . . . . ?
Mo1 C21C C25C C30C -120(2) . . . . ?
Mo1 C22C C23C C24C -61.9(15) . . . . ?
Mo1 C22C C23C C28C 123(2) . . . . ?
Mo1 C23C C24C C25C -64.1(17) . . . . ?
Mo1 C23C C24C C29C 129(3) . . . . ?
Mo1 C24C C25C C21C -58.7(15) . . . . ?
Mo1 C24C C25C C30C 125(3) . . . . ?
P1 P2 O1A Yb1 105.7(4) . . . 2_676 ?
P1 P2 O1A C31A -77.8(11) . . . . ?
P1 P2 C31A Mo1 -45.4(6) . . . . ?
P1 P2 C31A O1A 132.0(6) . . . . ?
P1 P3 P6 Yb1 108.3(10) . . . . ?
P1 P3 P6 P2 176.4(3) . . . 2_676 ?
P1 P3 P6 P3 112.2(2) . . . 2_676 ?
P1 P3 P6 P4 48.0(2) . . . . ?
P1 P3 P6 P5 -135.2(2) . . . 2_676 ?
P1 P3 P6 P6 112.2(2) . . . 2_676 ?
P1 P4 O1B Yb1 -104.5(5) . . . . ?
P1 P4 O1B C31B 74.0(11) . . . . ?
P1 P4 C31B Mo1 47.0(6) . . . . ?
P1 P4 C31B O1B -134.0(6) . . . . ?
P2 P1 O2C C32C 64(3) . . . . ?
P2 P1 C32C Mo1 57.1(5) . . . . ?
P2 P1 C32C O2C -126(2) . . . . ?
P2 P1 C32D Mo1 40.1(10) . . . . ?
P2 P1 C32D O2D -136(2) . . . . ?
P2 P3 P6 Yb1 60.2(10) . . . . ?
P2 P3 P6 P1 -48.0(2) . . . . ?
P2 P3 P6 P2 128.4(2) . . . 2_676 ?
P2 P3 P6 P3 64.2(3) . . . 2_676 ?
P2 P3 P6 P4 0.0(4) . . . . ?
P2 P3 P6 P5 176.8(3) . . . 2_676 ?
P2 P3 P6 P6 64.2(3) . . . 2_676 ?
P2 P5 C32A Mo1 -45.5(9) . . . . ?
P2 P5 C32A O2A 133(2) . . . . ?
P2 P5 C32B Mo1 -56.9(6) . . . . ?
P2 P5 C32B O2B 130(2) . . . . ?
P3 P1 O2C C32C 136(2) . . . . ?
P3 P1 C32C Mo1 107.2(16) . . . . ?
P3 P1 C32C O2C -76(3) . . . . ?
P3 P2 O1A Yb1 32.2(5) . . . 2_676 ?
P3 P2 O1A C31A -151.4(11) . . . . ?
P3 P2 C31A Mo1 -71(2) . . . . ?
P3 P2 C31A O1A 106.7(19) . . . . ?
P3 P3 P6 Yb1 -3.9(9) 2_676 . . . ?
P3 P3 P6 P1 -112.2(2) 2_676 . . . ?
P3 P3 P6 P2 64.2(3) 2_676 . . 2_676 ?
P3 P3 P6 P4 -64.2(3) 2_676 . . . ?
P3 P3 P6 P5 112.6(2) 2_676 . . 2_676 ?
P3 P3 P6 P6 0.000(3) 2_676 . . 2_676 ?
P3 P4 O1B Yb1 26.8(6) 2_676 . . . ?
P3 P4 O1B C31B -154.7(10) 2_676 . . . ?
P3 P4 C31B Mo1 -65(3) 2_676 . . . ?
P3 P4 C31B O1B 114(2) 2_676 . . . ?
P3 P5 C32A Mo1 95(2) 2_676 . . . ?
P3 P5 C32A O2A -87(3) 2_676 . . . ?
P4 P1 O2C C32C -70(3) . . . . ?
P4 P1 C32C Mo1 -41.2(10) . . . . ?
P4 P1 C32C O2C 135(2) . . . . ?
P4 P1 C32D Mo1 -56.3(5) . . . . ?
P4 P1 C32D O2D 128(2) . . . . ?
P4 P3 P6 Yb1 -69.4(10) 2_676 . . . ?
P4 P3 P6 P1 -177.7(3) 2_676 . . . ?
P4 P3 P6 P2 -1.3(4) 2_676 . . 2_676 ?
P4 P3 P6 P3 -65.5(3) 2_676 . . 2_676 ?
P4 P3 P6 P4 -129.7(2) 2_676 . . . ?
P4 P3 P6 P5 47.1(2) 2_676 . . 2_676 ?
P4 P3 P6 P6 -65.5(3) 2_676 . . 2_676 ?
P4 P5 C32A Mo1 51.8(7) . . . . ?
P4 P5 C32A O2A -130(2) . . . . ?
P4 P5 C32B Mo1 40.7(10) . . . . ?
P4 P5 C32B O2B -133(2) . . . . ?
P5 P2 O1A Yb1 -103.7(5) . . . 2_676 ?
P5 P2 O1A C31A 72.7(11) . . . . ?
P5 P2 C31A Mo1 46.0(6) . . . . ?
P5 P2 C31A O1A -136.6(6) . . . . ?
P5 P3 P6 Yb1 -116.6(10) 2_676 . . . ?
P5 P3 P6 P1 135.2(2) 2_676 . . . ?
P5 P3 P6 P2 -48.4(2) 2_676 . . 2_676 ?
P5 P3 P6 P3 -112.6(2) 2_676 . . 2_676 ?
P5 P3 P6 P4 -176.9(3) 2_676 . . . ?
P5 P3 P6 P6 -112.6(2) 2_676 . . 2_676 ?
P5 P4 O1B Yb1 104.5(5) . . . . ?
P5 P4 O1B C31B -77.1(11) . . . . ?
P5 P4 C31B Mo1 -43.2(6) . . . . ?
P5 P4 C31B O1B 135.8(6) . . . . ?
P6 P1 O2C C32C -169(2) . . . . ?
P6 P1 C32C Mo1 -131(7) . . . . ?
P6 P1 C32C O2C 46(9) . . . . ?
P6 P1 C32D Mo1 -102.6(14) . . . . ?
P6 P1 C32D O2D 82(3) . . . . ?
P6 P2 O1A Yb1 -27.3(5) 2_676 . . 2_676 ?
P6 P2 O1A C31A 149.1(11) 2_676 . . . ?
P6 P2 C31A Mo1 71.8(19) 2_676 . . . ?
P6 P2 C31A O1A -110.8(17) 2_676 . . . ?
P6 P3 P6 Yb1 -3.9(9) 2_676 . . . ?
P6 P3 P6 P1 -112.2(2) 2_676 . . . ?
P6 P3 P6 P2 64.2(3) 2_676 . . 2_676 ?
P6 P3 P6 P3 0.000(0) 2_676 . . 2_676 ?
P6 P3 P6 P4 -64.2(3) 2_676 . . . ?
P6 P3 P6 P5 112.6(2) 2_676 . . 2_676 ?
P6 P4 O1B Yb1 -31.5(6) . . . . ?
P6 P4 O1B C31B 147.0(10) . . . . ?
P6 P4 C31B Mo1 73(2) . . . . ?
P6 P4 C31B O1B -108.4(18) . . . . ?
P6 P5 C32A Mo1 -93(4) 2_676 . . . ?
P6 P5 C32A O2A 85(5) 2_676 . . . ?
P6 P5 C32B Mo1 -104.1(16) 2_676 . . . ?
P6 P5 C32B O2B 83(3) 2_676 . . . ?
O1A P2 C31A Mo1 -177.4(10) . . . . ?
O2A P5 C32A Mo1 -178(3) . . . . ?
O2C P1 C32C Mo1 -177(3) . . . . ?
O1B P4 C31B Mo1 -179.1(10) . . . . ?
O2B P5 C32B Mo1 173(3) . . . . ?
O2D P1 C32D Mo1 176(3) . . . . ?
C1A C2A C3A Yb1 -68.5(12) . . . . ?
C1A C2A C3A C4A -2(2) . . . . ?
C1A C2A C3A C8A 163(2) . . . . ?
C2A C1A C5A Yb1 67.1(12) . . . . ?
C2A C1A C5A C4A 1(2) . . . . ?
C2A C1A C5A C10A -170.8(16) . . . . ?
C2A C3A C4A Yb1 -66.4(15) . . . . ?
C2A C3A C4A C5A 3(2) . . . . ?
C2A C3A C4A C9A 175(2) . . . . ?
C3A C4A C5A Yb1 -69.2(17) . . . . ?
C3A C4A C5A C1A -3(2) . . . . ?
C3A C4A C5A C10A 169.4(17) . . . . ?
C5A C1A C2A Yb1 -68.0(11) . . . . ?
C5A C1A C2A C3A 1(2) . . . . ?
C5A C1A C2A C7A 174.1(14) . . . . ?
C6A C1A C2A Yb1 121.7(18) . . . . ?
C6A C1A C2A C3A -169.6(18) . . . . ?
C6A C1A C2A C7A 4(3) . . . . ?
C6A C1A C5A Yb1 -123.1(16) . . . . ?
C6A C1A C5A C4A 171.1(18) . . . . ?
C6A C1A C5A C10A -1(3) . . . . ?
C7A C2A C3A Yb1 118.3(18) . . . . ?
C7A C2A C3A C4A -175.5(18) . . . . ?
C7A C2A C3A C8A -10(4) . . . . ?
C8A C3A C4A Yb1 128(2) . . . . ?
C8A C3A C4A C5A -163(2) . . . . ?
C8A C3A C4A C9A 10(4) . . . . ?
C9A C4A C5A Yb1 118(2) . . . . ?
C9A C4A C5A C1A -175.3(19) . . . . ?
C9A C4A C5A C10A -3(4) . . . . ?
C11A C12A C13A Yb1 -66.1(15) . . . . ?
C11A C12A C13A C14A 0(2) . . . . ?
C11A C12A C13A C18A 173(2) . . . . ?
C12A C11A C15A Yb1 68.8(14) . . . . ?
C12A C11A C15A C14A 2.7(19) . . . . ?
C12A C11A C15A C20A -166(2) . . . . ?
C12A C13A C14A Yb1 -66.0(17) . . . . ?
C12A C13A C14A C15A 2(2) . . . . ?
C12A C13A C14A C19A 169(2) . . . . ?
C13A C14A C15A Yb1 -69.0(14) . . . . ?
C13A C14A C15A C11A -3(2) . . . . ?
C13A C14A C15A C20A 165(2) . . . . ?
C15A C11A C12A Yb1 -69.0(11) . . . . ?
C15A C11A C12A C13A -1.4(19) . . . . ?
C15A C11A C12A C17A 169(4) . . . . ?
C16A C11A C12A Yb1 118.5(19) . . . . ?
C16A C11A C12A C13A -174(2) . . . . ?
C16A C11A C12A C17A -4(4) . . . . ?
C16A C11A C15A Yb1 -119(2) . . . . ?
C16A C11A C15A C14A 175(2) . . . . ?
C16A C11A C15A C20A 6(3) . . . . ?
C17A C12A C13A Yb1 124(4) . . . . ?
C17A C12A C13A C14A -171(3) . . . . ?
C17A C12A C13A C18A 2(4) . . . . ?
C18A C13A C14A Yb1 121(2) . . . . ?
C18A C13A C14A C15A -170(2) . . . . ?
C18A C13A C14A C19A -4(3) . . . . ?
C19A C14A C15A Yb1 124.3(19) . . . . ?
C19A C14A C15A C11A -169.8(19) . . . . ?
C19A C14A C15A C20A -2(4) . . . . ?
C21A C22A C23A Mo1 63(2) . . . . ?
C21A C22A C23A C24A -7(3) . . . . ?
C21A C22A C23A C28A -173(2) . . . . ?
C22A C21A C25A Mo1 -63.0(19) . . . . ?
C22A C21A C25A C24A 1(3) . . . . ?
C22A C21A C25A C30A 170(2) . . . . ?
C22A C23A C24A Mo1 69.7(14) . . . . ?
C22A C23A C24A C25A 7(2) . . . . ?
C22A C23A C24A C29A -171(2) . . . . ?
C23A C24A C25A Mo1 60.2(15) . . . . ?
C23A C24A C25A C21A -5(3) . . . . ?
C23A C24A C25A C30A -173(2) . . . . ?
C25A C21A C22A Mo1 63.4(19) . . . . ?
C25A C21A C22A C23A 4(3) . . . . ?
C25A C21A C22A C27A -180(2) . . . . ?
C26A C21A C22A Mo1 -121(2) . . . . ?
C26A C21A C22A C23A 179(2) . . . . ?
C26A C21A C22A C27A -5(4) . . . . ?
C26A C21A C25A Mo1 123(3) . . . . ?
C26A C21A C25A C24A -173(3) . . . . ?
C26A C21A C25A C30A -5(4) . . . . ?
C27A C22A C23A Mo1 -113.4(19) . . . . ?
C27A C22A C23A C24A 176(2) . . . . ?
C27A C22A C23A C28A 10(4) . . . . ?
C28A C23A C24A Mo1 -121.2(17) . . . . ?
C28A C23A C24A C25A 175.9(17) . . . . ?
C28A C23A C24A C29A -2(4) . . . . ?
C29A C24A C25A Mo1 -122(2) . . . . ?
C29A C24A C25A C21A 173(2) . . . . ?
C29A C24A C25A C30A 5(4) . . . . ?
C31A P2 O1A Yb1 -176.4(11) . . . 2_676 ?
C1B C2B C3B Yb1 -66.8(11) . . . . ?
C1B C2B C3B C4B 1(2) . . . . ?
C1B C2B C3B C8B 168.2(16) . . . . ?
C2B C1B C5B Yb1 67.5(11) . . . . ?
C2B C1B C5B C4B 0(2) . . . . ?
C2B C1B C5B C10B -173.6(17) . . . . ?
C2B C3B C4B Yb1 -67.8(13) . . . . ?
C2B C3B C4B C5B -1(3) . . . . ?
C2B C3B C4B C9B 166(2) . . . . ?
C3B C4B C5B Yb1 -66.5(17) . . . . ?
C3B C4B C5B C1B 1(3) . . . . ?
C3B C4B C5B C10B 174.3(19) . . . . ?
C5B C1B C2B Yb1 -67.6(13) . . . . ?
C5B C1B C2B C3B -0.8(19) . . . . ?
C5B C1B C2B C7B 171.3(15) . . . . ?
C6B C1B C2B Yb1 123.0(16) . . . . ?
C6B C1B C2B C3B -170.1(15) . . . . ?
C6B C1B C2B C7B 2(3) . . . . ?
C6B C1B C5B Yb1 -123.5(19) . . . . ?
C6B C1B C5B C4B 169(2) . . . . ?
C6B C1B C5B C10B -5(3) . . . . ?
C7B C2B C3B Yb1 121.0(13) . . . . ?
C7B C2B C3B C4B -171.1(16) . . . . ?
C7B C2B C3B C8B -4(3) . . . . ?
C8B C3B C4B Yb1 125(2) . . . . ?
C8B C3B C4B C5B -167.9(17) . . . . ?
C8B C3B C4B C9B -1(4) . . . . ?
C9B C4B C5B Yb1 126(2) . . . . ?
C9B C4B C5B C1B -167(2) . . . . ?
C9B C4B C5B C10B 6(4) . . . . ?
C11B C12B C13B Yb1 -66.8(10) . . . . ?
C11B C12B C13B C14B 0.0 . . . . ?
C11B C12B C13B C18B 175(2) . . . . ?
C12B C11B C15B Yb1 68.5(10) . . . . ?
C12B C11B C15B C14B 0.0 . . . . ?
C12B C11B C15B C20B -179(3) . . . . ?
C12B C13B C14B Yb1 -67.4(11) . . . . ?
C12B C13B C14B C15B -0.1 . . . . ?
C12B C13B C14B C19B 163(2) . . . . ?
C13B C14B C15B Yb1 -68.4(9) . . . . ?
C13B C14B C15B C11B 0.0 . . . . ?
C13B C14B C15B C20B 179(3) . . . . ?
C15B C11B C12B Yb1 -67.5(9) . . . . ?
C15B C11B C12B C13B 0.0 . . . . ?
C15B C11B C12B C17B 169(2) . . . . ?
C16B C11B C12B Yb1 123(2) . . . . ?
C16B C11B C12B C13B -170(3) . . . . ?
C16B C11B C12B C17B -1(3) . . . . ?
C16B C11B C15B Yb1 -122(2) . . . . ?
C16B C11B C15B C14B 169(3) . . . . ?
C16B C11B C15B C20B -10(3) . . . . ?
C17B C12B C13B Yb1 123.4(19) . . . . ?
C17B C12B C13B C14B -170(2) . . . . ?
C17B C12B C13B C18B 5(3) . . . . ?
C18B C13B C14B Yb1 118.0(16) . . . . ?
C18B C13B C14B C15B -175(2) . . . . ?
C18B C13B C14B C19B -11(3) . . . . ?
C19B C14B C15B Yb1 127.3(17) . . . . ?
C19B C14B C15B C11B -164(2) . . . . ?
C19B C14B C15B C20B 15(3) . . . . ?
C21B C22B C23B Mo1 58.1(18) . . . . ?
C21B C22B C23B C24B -7(3) . . . . ?
C21B C22B C23B C28B -168(3) . . . . ?
C22B C21B C25B Mo1 -66.0(18) . . . . ?
C22B C21B C25B C24B 0(3) . . . . ?
C22B C21B C25B C30B 177(3) . . . . ?
C22B C23B C24B Mo1 66.0(16) . . . . ?
C22B C23B C24B C25B 8(3) . . . . ?
C22B C23B C24B C29B -171(5) . . . . ?
C23B C24B C25B Mo1 60(2) . . . . ?
C23B C24B C25B C21B -6(3) . . . . ?
C23B C24B C25B C30B 178(3) . . . . ?
C25B C21B C22B Mo1 63.5(15) . . . . ?
C25B C21B C22B C23B 4(3) . . . . ?
C25B C21B C22B C27B -169(3) . . . . ?
C26B C21B C22B Mo1 -119(3) . . . . ?
C26B C21B C22B C23B -178(3) . . . . ?
C26B C21B C22B C27B 8(5) . . . . ?
C26B C21B C25B Mo1 117(3) . . . . ?
C26B C21B C25B C24B -177(3) . . . . ?
C26B C21B C25B C30B 0(5) . . . . ?
C27B C22B C23B Mo1 -128(3) . . . . ?
C27B C22B C23B C24B 166(3) . . . . ?
C27B C22B C23B C28B 5(5) . . . . ?
C28B C23B C24B Mo1 -136(4) . . . . ?
C28B C23B C24B C25B 165(3) . . . . ?
C28B C23B C24B C29B -14(7) . . . . ?
C29B C24B C25B Mo1 -121(3) . . . . ?
C29B C24B C25B C21B 174(3) . . . . ?
C29B C24B C25B C30B -3(4) . . . . ?
C31B P4 O1B Yb1 -178.4(11) . . . . ?
C21C C22C C23C Mo1 62.2(15) . . . . ?
C21C C22C C23C C24C 0(2) . . . . ?
C21C C22C C23C C28C -175(2) . . . . ?
C22C C21C C25C Mo1 -67.5(14) . . . . ?
C22C C21C C25C C24C -5(2) . . . . ?
C22C C21C C25C C30C 172(2) . . . . ?
C22C C23C C24C Mo1 60.7(15) . . . . ?
C22C C23C C24C C25C -3(3) . . . . ?
C22C C23C C24C C29C -170(3) . . . . ?
C23C C24C C25C Mo1 63.7(17) . . . . ?
C23C C24C C25C C21C 5(3) . . . . ?
C23C C24C C25C C30C -172(3) . . . . ?
C25C C21C C22C Mo1 68.6(14) . . . . ?
C25C C21C C22C C23C 3(2) . . . . ?
C25C C21C C22C C27C -175(2) . . . . ?
C26C C21C C22C Mo1 -118(2) . . . . ?
C26C C21C C22C C23C 176(2) . . . . ?
C26C C21C C22C C27C -2(4) . . . . ?
C26C C21C C25C Mo1 120(2) . . . . ?
C26C C21C C25C C24C -177(2) . . . . ?
C26C C21C C25C C30C 0(4) . . . . ?
C27C C22C C23C Mo1 -121(2) . . . . ?
C27C C22C C23C C24C 177(2) . . . . ?
C27C C22C C23C C28C 3(4) . . . . ?
C28C C23C C24C Mo1 -125(3) . . . . ?
C28C C23C C24C C25C 171(3) . . . . ?
C28C C23C C24C C29C 5(4) . . . . ?
C29C C24C C25C Mo1 -130(3) . . . . ?
C29C C24C C25C C21C 171(3) . . . . ?
C29C C24C C25C C30C -5(5) . . . . ?
C40 C41 C42 C43 178(3) . . . . ?
C40 C41 C46 C45 -178(3) . . . . ?
C41 C42 C43 C44 0.0 . . . . ?
C42 C41 C46 C45 0.0 . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C44 C45 C46 C41 0.0 . . . . ?
C46 C41 C42 C43 0.0 . . . . ?
C33 C34 C35 C36 179.3(16) . . . . ?
C33 C34 C39 C38 -179.2(17) . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C35 C34 C39 C38 0.0 . . . . ?
C35 C36 C37 C38 0.0 . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C37 C38 C39 C34 0.0 . . . . ?
C39 C34 C35 C36 0.0 . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
