# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_ishihara61
_database_code_depnum_ccdc_archive 'CCDC 1990372'
loop_
_audit_author_name
_audit_author_address
'Roger E. Cramer and Yasuhiro Ohki'
;Nagoya University and University of Hawaii
Japan
;
_audit_update_record             
;
2020-03-13 deposited with the CCDC.	2020-06-09 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C37 H73 Mo2'
_chemical_formula_moiety         'C37 H73 Mo2'
_chemical_formula_weight         709.86
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   9.4411(6)
_cell_length_b                   9.8160(7)
_cell_length_c                   22.4360(14)
_cell_angle_alpha                97.004(2)
_cell_angle_beta                 91.791(2)
_cell_angle_gamma                113.348(3)
_cell_volume                     1887.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    5052
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             758.00
_exptl_absorpt_coefficient_mu    0.685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.831
_exptl_absorpt_correction_T_max  0.934

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            62357
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_theta_max         27.520
_diffrn_reflns_theta_min         3.056
_diffrn_reflns_theta_full        27.520
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.986
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             8570
_reflns_number_gt                7777
_reflns_threshold_expression     F²>2.0σ(F²)

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0201
_refine_ls_R_factor_gt           0.0184
_refine_ls_wR_factor_ref         0.0527
_refine_ls_wR_factor_gt          0.0522
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_reflns         8570
_refine_ls_number_parameters     400
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0308P)²+0.2124P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.004
_refine_diff_density_max         0.37
_refine_diff_density_min         -0.38
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mo Mo -1.6832 0.6857
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.085140(11) 0.870065(11) 0.693613(4) 0.01539(4) Uani 1 1 d . . .
Mo2 Mo 0.251867(11) 0.963112(11) 0.794289(4) 0.01605(4) Uani 1 1 d . . .
C1 C -0.00844(15) 0.83224(15) 0.59291(5) 0.0171(2) Uani 1 1 d . . .
C2 C -0.08233(14) 0.68959(14) 0.61325(5) 0.0173(2) Uani 1 1 d . . .
C3 C 0.04088(14) 0.64556(14) 0.63040(5) 0.0176(2) Uani 1 1 d . . .
C4 C 0.18283(15) 0.76315(14) 0.61881(6) 0.0179(2) Uani 1 1 d . . .
C5 C 0.15425(14) 0.87906(14) 0.59587(5) 0.0168(2) Uani 1 1 d . . .
C6 C -0.25974(15) 0.60621(15) 0.60379(6) 0.0213(3) Uani 1 1 d . . .
C7 C -0.29863(17) 0.51079(17) 0.54061(6) 0.0281(3) Uani 1 1 d . . .
H7A H -0.2516 0.4378 0.5392 0.034 Uiso 1 1 calc R . .
H7B H -0.2577 0.5764 0.5101 0.034 Uiso 1 1 calc R . .
H7C H -0.4112 0.4577 0.5325 0.034 Uiso 1 1 calc R . .
C8 C -0.33606(16) 0.71864(17) 0.60332(7) 0.0282(3) Uani 1 1 d . . .
H8A H -0.3119 0.7827 0.6425 0.034 Uiso 1 1 calc R . .
H8B H -0.4485 0.6638 0.5955 0.034 Uiso 1 1 calc R . .
H8C H -0.2963 0.7809 0.5716 0.034 Uiso 1 1 calc R . .
C9 C -0.33466(16) 0.50690(17) 0.65122(7) 0.0289(3) Uani 1 1 d . . .
H9A H -0.3059 0.5672 0.6913 0.035 Uiso 1 1 calc R . .
H9B H -0.2985 0.4258 0.6499 0.035 Uiso 1 1 calc R . .
H9C H -0.4475 0.4640 0.6429 0.035 Uiso 1 1 calc R . .
C10 C 0.04201(16) 0.50124(15) 0.65090(6) 0.0227(3) Uani 1 1 d . . .
C11 C -0.01665(19) 0.47392(17) 0.71322(7) 0.0305(3) Uani 1 1 d . . .
H11A H -0.0218 0.3763 0.7214 0.037 Uiso 1 1 calc R . .
H11B H -0.1200 0.4748 0.7139 0.037 Uiso 1 1 calc R . .
H11C H 0.0545 0.5532 0.7440 0.037 Uiso 1 1 calc R . .
C12 C 0.20856(18) 0.51056(17) 0.65472(7) 0.0313(3) Uani 1 1 d . . .
H12A H 0.2741 0.5976 0.6839 0.038 Uiso 1 1 calc R . .
H12B H 0.2487 0.5211 0.6150 0.038 Uiso 1 1 calc R . .
H12C H 0.2091 0.4190 0.6677 0.038 Uiso 1 1 calc R . .
C13 C -0.05146(18) 0.36381(16) 0.60361(7) 0.0293(3) Uani 1 1 d . . .
H13A H -0.1617 0.3440 0.6033 0.035 Uiso 1 1 calc R . .
H13B H -0.0358 0.2762 0.6138 0.035 Uiso 1 1 calc R . .
H13C H -0.0163 0.3838 0.5637 0.035 Uiso 1 1 calc R . .
C14 C 0.26979(15) 1.01156(15) 0.57024(6) 0.0198(2) Uani 1 1 d . . .
C15 C 0.43161(16) 1.06698(17) 0.60287(6) 0.0270(3) Uani 1 1 d . . .
H15A H 0.4672 0.9853 0.5990 0.032 Uiso 1 1 calc R . .
H15B H 0.4279 1.0998 0.6456 0.032 Uiso 1 1 calc R . .
H15C H 0.5034 1.1513 0.5849 0.032 Uiso 1 1 calc R . .
C16 C 0.21896(18) 1.14154(16) 0.57432(7) 0.0284(3) Uani 1 1 d . . .
H16A H 0.1234 1.1120 0.5482 0.034 Uiso 1 1 calc R . .
H16B H 0.3004 1.2286 0.5613 0.034 Uiso 1 1 calc R . .
H16C H 0.2005 1.1676 0.6161 0.034 Uiso 1 1 calc R . .
C17 C 0.27699(17) 0.95621(17) 0.50371(6) 0.0264(3) Uani 1 1 d . . .
H17A H 0.3071 0.8711 0.5011 0.032 Uiso 1 1 calc R . .
H17B H 0.3534 1.0376 0.4858 0.032 Uiso 1 1 calc R . .
H17C H 0.1750 0.9247 0.4819 0.032 Uiso 1 1 calc R . .
C18 C 0.43984(15) 1.01937(15) 0.87411(6) 0.0185(2) Uani 1 1 d . . .
C19 C 0.35890(14) 1.11361(14) 0.88913(5) 0.0171(2) Uani 1 1 d . . .
C20 C 0.38539(14) 1.21021(14) 0.84300(5) 0.0169(2) Uani 1 1 d . . .
C21 C 0.48220(14) 1.16946(14) 0.80271(6) 0.0179(2) Uani 1 1 d . . .
C22 C 0.51764(14) 1.05322(14) 0.82162(6) 0.0180(2) Uani 1 1 d . . .
C23 C 0.29105(15) 1.11350(15) 0.95064(6) 0.0212(3) Uani 1 1 d . . .
C24 C 0.42119(18) 1.22839(18) 0.99661(6) 0.0291(3) Uani 1 1 d . . .
H24A H 0.3850 1.2251 1.0371 0.035 Uiso 1 1 calc R . .
H24B H 0.4491 1.3293 0.9860 0.035 Uiso 1 1 calc R . .
H24C H 0.5121 1.2037 0.9959 0.035 Uiso 1 1 calc R . .
C25 C 0.24433(18) 0.95915(17) 0.97124(6) 0.0292(3) Uani 1 1 d . . .
H25A H 0.1965 0.9590 1.0094 0.035 Uiso 1 1 calc R . .
H25B H 0.3365 0.9379 0.9769 0.035 Uiso 1 1 calc R . .
H25C H 0.1702 0.8820 0.9406 0.035 Uiso 1 1 calc R . .
C26 C 0.14851(17) 1.15012(18) 0.95280(6) 0.0274(3) Uani 1 1 d . . .
H26A H 0.1760 1.2527 0.9443 0.033 Uiso 1 1 calc R . .
H26B H 0.1107 1.1415 0.9929 0.033 Uiso 1 1 calc R . .
H26C H 0.0672 1.0797 0.9225 0.033 Uiso 1 1 calc R . .
C27 C 0.34478(15) 1.34446(15) 0.83438(6) 0.0208(3) Uani 1 1 d . . .
C28 C 0.41363(17) 1.46813(15) 0.88901(6) 0.0261(3) Uani 1 1 d . . .
H28A H 0.3548 1.4367 0.9237 0.031 Uiso 1 1 calc R . .
H28B H 0.4079 1.5608 0.8795 0.031 Uiso 1 1 calc R . .
H28C H 0.5221 1.4859 0.8986 0.031 Uiso 1 1 calc R . .
C29 C 0.17086(17) 1.30416(17) 0.82348(7) 0.0274(3) Uani 1 1 d . . .
H29A H 0.1539 1.3956 0.8208 0.033 Uiso 1 1 calc R . .
H29B H 0.1176 1.2563 0.8570 0.033 Uiso 1 1 calc R . .
H29C H 0.1299 1.2349 0.7857 0.033 Uiso 1 1 calc R . .
C30 C 0.41913(18) 1.41311(16) 0.77919(6) 0.0285(3) Uani 1 1 d . . .
H30A H 0.3899 1.4959 0.7729 0.034 Uiso 1 1 calc R . .
H30B H 0.3828 1.3362 0.7434 0.034 Uiso 1 1 calc R . .
H30C H 0.5321 1.4509 0.7860 0.034 Uiso 1 1 calc R . .
C31 C 0.63567(15) 0.99626(15) 0.79755(6) 0.0220(3) Uani 1 1 d . . .
C32 C 0.78382(18) 1.0775(2) 0.83948(9) 0.0457(5) Uani 1 1 d . . .
H32A H 0.8640 1.0451 0.8251 0.055 Uiso 1 1 calc R . .
H32B H 0.7632 1.0537 0.8803 0.055 Uiso 1 1 calc R . .
H32C H 0.8193 1.1860 0.8399 0.055 Uiso 1 1 calc R . .
C33 C 0.6706(2) 1.0313(2) 0.73415(8) 0.0426(4) Uani 1 1 d . . .
H33A H 0.7123 1.1401 0.7345 0.051 Uiso 1 1 calc R . .
H33B H 0.5752 0.9833 0.7071 0.051 Uiso 1 1 calc R . .
H33C H 0.7470 0.9932 0.7199 0.051 Uiso 1 1 calc R . .
C34 C 0.5830(2) 0.82805(18) 0.79725(9) 0.0389(4) Uani 1 1 d . . .
H34A H 0.6633 0.7966 0.7822 0.047 Uiso 1 1 calc R . .
H34B H 0.4868 0.7745 0.7711 0.047 Uiso 1 1 calc R . .
H34C H 0.5651 0.8049 0.8383 0.047 Uiso 1 1 calc R . .
C35 C 0.0056(2) 0.5221(2) 0.96904(9) 0.0452(4) Uani 1 1 d . . .
H35A H 0.0702 0.6310 0.9728 0.054 Uiso 1 1 calc R . .
H35B H 0.0605 0.4694 0.9454 0.054 Uiso 1 1 calc R . .
C36 C -0.1443(2) 0.4904(2) 0.93408(9) 0.0487(5) Uani 1 1 d . . .
H36A H -0.1998 0.5429 0.9574 0.058 Uiso 1 1 calc R . .
H36B H -0.2090 0.3815 0.9297 0.058 Uiso 1 1 calc R . .
C37 C -0.1272(3) 0.5374(3) 0.87239(10) 0.0632(6) Uani 1 1 d . . .
H37A H -0.2284 0.5246 0.8544 0.076 Uiso 1 1 calc R . .
H37B H -0.0867 0.4752 0.8468 0.076 Uiso 1 1 calc R . .
H37C H -0.0553 0.6430 0.8758 0.076 Uiso 1 1 calc R . .
H1 H 0.019(2) 0.991(2) 0.6859(9) 0.044(5) Uiso 1 1 d . . .
H2 H -0.087(2) 0.830(2) 0.7115(9) 0.044(5) Uiso 1 1 d . . .
H3 H 0.126(2) 0.908(2) 0.8425(8) 0.035(5) Uiso 1 1 d . . .
H4 H 0.235(3) 0.812(2) 0.8175(10) 0.056(6) Uiso 1 1 d . . .
H5 H 0.085(2) 0.979(2) 0.7623(8) 0.037(5) Uiso 1 1 d . . .
H6 H 0.081(2) 0.792(2) 0.7606(9) 0.045(5) Uiso 1 1 d . . .
H7 H 0.235(2) 1.034(2) 0.7144(9) 0.046(6) Uiso 1 1 d . . .
H8 H 0.287(2) 0.854(2) 0.7439(8) 0.042(5) Uiso 1 1 d . . .
H9 H -0.0582(19) 0.8747(18) 0.5805(7) 0.018(4) Uiso 1 1 d . . .
H10 H 0.2789(19) 0.7644(17) 0.6267(7) 0.021(4) Uiso 1 1 d . . .
H11 H 0.444(2) 0.9554(19) 0.8951(8) 0.027(4) Uiso 1 1 d . . .
H12 H 0.522(2) 1.2142(19) 0.7704(8) 0.029(4) Uiso 1 1 d . . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b29'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b29'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2'

#==============================================================================
# MOLECULAR GEOMETRY

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 C4 2.2810(12) . ?
Mo1 C5 2.3094(12) . ?
Mo1 C1 2.3311(12) . ?
Mo1 C3 2.3480(12) . ?
Mo1 C2 2.3900(12) . ?
Mo1 Mo2 2.5591(2) . ?
Mo1 H1 1.567(19) . ?
Mo1 H2 1.59(2) . ?
Mo1 H5 1.766(18) . ?
Mo1 H6 1.763(19) . ?
Mo1 H7 1.66(2) . ?
Mo2 C21 2.2928(13) . ?
Mo2 C18 2.3334(12) . ?
Mo2 C22 2.3382(12) . ?
Mo2 C20 2.3474(12) . ?
Mo2 C19 2.3763(12) . ?
Mo2 H3 1.611(18) . ?
Mo2 H4 1.58(2) . ?
Mo2 H5 1.781(18) . ?
Mo2 H6 1.86(2) . ?
Mo2 H7 2.022(19) . ?
Mo2 H8 1.594(19) . ?
C1 C5 1.4147(17) . ?
C1 C2 1.4342(18) . ?
C1 H9 0.805(16) . ?
C2 C3 1.4489(17) . ?
C2 C6 1.5392(17) . ?
C3 C4 1.4370(18) . ?
C3 C10 1.5457(18) . ?
C4 C5 1.4176(18) . ?
C4 H10 0.913(16) . ?
C5 C14 1.5197(17) . ?
C6 C9 1.5287(19) . ?
C6 C8 1.5394(19) . ?
C6 C7 1.5468(19) . ?
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 C11 1.535(2) . ?
C10 C12 1.537(2) . ?
C10 C13 1.5404(18) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 C16 1.5252(19) . ?
C14 C15 1.5298(18) . ?
C14 C17 1.5380(18) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
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 C22 1.4115(18) . ?
C18 C19 1.4330(18) . ?
C18 H11 0.842(18) . ?
C19 C20 1.4494(17) . ?
C19 C23 1.5394(17) . ?
C20 C21 1.4372(18) . ?
C20 C27 1.5423(18) . ?
C21 C22 1.4163(18) . ?
C21 H12 0.907(18) . ?
C22 C31 1.5178(18) . ?
C23 C26 1.5250(19) . ?
C23 C25 1.5355(19) . ?
C23 C24 1.5441(19) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C29 1.5327(19) . ?
C27 C28 1.5363(18) . ?
C27 C30 1.5373(19) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C33 1.520(2) . ?
C31 C34 1.523(2) . ?
C31 C32 1.526(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.495(3) . ?
C35 C35 1.500(4) 2_567 ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.505(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
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
C4 Mo1 C5 35.97(5) . . ?
C4 Mo1 C1 58.37(4) . . ?
C5 Mo1 C1 35.50(4) . . ?
C4 Mo1 C3 36.13(4) . . ?
C5 Mo1 C3 60.70(4) . . ?
C1 Mo1 C3 59.01(4) . . ?
C4 Mo1 C2 59.19(4) . . ?
C5 Mo1 C2 60.07(4) . . ?
C1 Mo1 C2 35.34(4) . . ?
C3 Mo1 C2 35.60(4) . . ?
C4 Mo1 Mo2 115.18(3) . . ?
C5 Mo1 Mo2 130.72(3) . . ?
C1 Mo1 Mo2 164.71(3) . . ?
C3 Mo1 Mo2 125.43(3) . . ?
C2 Mo1 Mo2 156.60(3) . . ?
C4 Mo1 H1 124.6(7) . . ?
C5 Mo1 H1 88.9(7) . . ?
C1 Mo1 H1 72.5(7) . . ?
C3 Mo1 H1 129.2(7) . . ?
C2 Mo1 H1 94.8(7) . . ?
Mo2 Mo1 H1 105.3(7) . . ?
C4 Mo1 H2 131.8(7) . . ?
C5 Mo1 H2 123.8(7) . . ?
C1 Mo1 H2 88.4(7) . . ?
C3 Mo1 H2 98.2(7) . . ?
C2 Mo1 H2 73.4(7) . . ?
Mo2 Mo1 H2 104.5(7) . . ?
H1 Mo1 H2 64.4(10) . . ?
C4 Mo1 H5 157.8(6) . . ?
C5 Mo1 H5 144.5(6) . . ?
C1 Mo1 H5 138.8(6) . . ?
C3 Mo1 H5 154.7(6) . . ?
C2 Mo1 H5 142.8(6) . . ?
Mo2 Mo1 H5 44.0(6) . . ?
H1 Mo1 H5 66.6(9) . . ?
H2 Mo1 H5 69.5(9) . . ?
C4 Mo1 H6 111.9(7) . . ?
C5 Mo1 H6 147.7(7) . . ?
C1 Mo1 H6 147.2(7) . . ?
C3 Mo1 H6 94.1(7) . . ?
C2 Mo1 H6 111.9(7) . . ?
Mo2 Mo1 H6 46.6(6) . . ?
H1 Mo1 H6 123.4(10) . . ?
H2 Mo1 H6 76.6(9) . . ?
H5 Mo1 H6 62.1(8) . . ?
C4 Mo1 H7 100.8(7) . . ?
C5 Mo1 H7 88.7(7) . . ?
C1 Mo1 H7 113.6(7) . . ?
C3 Mo1 H7 136.1(7) . . ?
C2 Mo1 H7 147.8(7) . . ?
Mo2 Mo1 H7 52.1(7) . . ?
H1 Mo1 H7 75.5(10) . . ?
H2 Mo1 H7 125.6(10) . . ?
H5 Mo1 H7 61.3(9) . . ?
H6 Mo1 H7 98.7(9) . . ?
C21 Mo2 C18 58.08(4) . . ?
C21 Mo2 C22 35.60(4) . . ?
C18 Mo2 C22 35.17(4) . . ?
C21 Mo2 C20 36.06(4) . . ?
C18 Mo2 C20 59.05(4) . . ?
C22 Mo2 C20 60.35(4) . . ?
C21 Mo2 C19 59.11(4) . . ?
C18 Mo2 C19 35.41(4) . . ?
C22 Mo2 C19 59.77(4) . . ?
C20 Mo2 C19 35.73(4) . . ?
C21 Mo2 Mo1 119.70(3) . . ?
C18 Mo2 Mo1 165.88(3) . . ?
C22 Mo2 Mo1 134.09(3) . . ?
C20 Mo2 Mo1 128.82(3) . . ?
C19 Mo2 Mo1 158.01(3) . . ?
C21 Mo2 H3 130.2(6) . . ?
C18 Mo2 H3 86.6(6) . . ?
C22 Mo2 H3 121.8(6) . . ?
C20 Mo2 H3 97.2(6) . . ?
C19 Mo2 H3 71.7(6) . . ?
Mo1 Mo2 H3 102.7(6) . . ?
C21 Mo2 H4 123.0(8) . . ?
C18 Mo2 H4 71.4(8) . . ?
C22 Mo2 H4 87.6(8) . . ?
C20 Mo2 H4 128.3(8) . . ?
C19 Mo2 H4 94.1(8) . . ?
Mo1 Mo2 H4 102.8(8) . . ?
H3 Mo2 H4 64.8(10) . . ?
C21 Mo2 H5 117.4(6) . . ?
C18 Mo2 H5 150.5(6) . . ?
C22 Mo2 H5 152.7(6) . . ?
C20 Mo2 H5 99.3(6) . . ?
C19 Mo2 H5 115.3(6) . . ?
Mo1 Mo2 H5 43.6(6) . . ?
H3 Mo2 H5 75.9(9) . . ?
H4 Mo2 H5 119.6(10) . . ?
C21 Mo2 H6 160.6(6) . . ?
C18 Mo2 H6 134.8(6) . . ?
C22 Mo2 H6 142.7(6) . . ?
C20 Mo2 H6 156.8(6) . . ?
C19 Mo2 H6 140.3(6) . . ?
Mo1 Mo2 H6 43.5(6) . . ?
H3 Mo2 H6 69.1(9) . . ?
H4 Mo2 H6 64.0(10) . . ?
H5 Mo2 H6 59.9(8) . . ?
C21 Mo2 H7 80.1(6) . . ?
C18 Mo2 H7 137.6(6) . . ?
C22 Mo2 H7 105.2(6) . . ?
C20 Mo2 H7 91.9(6) . . ?
C19 Mo2 H7 127.5(6) . . ?
Mo1 Mo2 H7 40.5(6) . . ?
H3 Mo2 H7 130.3(9) . . ?
H4 Mo2 H7 137.6(10) . . ?
H5 Mo2 H7 54.4(8) . . ?
H6 Mo2 H7 84.1(8) . . ?
C21 Mo2 H8 99.7(7) . . ?
C18 Mo2 H8 105.4(7) . . ?
C22 Mo2 H8 83.4(7) . . ?
C20 Mo2 H8 135.7(7) . . ?
C19 Mo2 H8 140.4(7) . . ?
Mo1 Mo2 H8 60.5(7) . . ?
H3 Mo2 H8 124.7(10) . . ?
H4 Mo2 H8 68.6(10) . . ?
H5 Mo2 H8 104.0(9) . . ?
H6 Mo2 H8 64.6(9) . . ?
H7 Mo2 H8 72.8(9) . . ?
C5 C1 C2 111.39(11) . . ?
C5 C1 Mo1 71.41(7) . . ?
C2 C1 Mo1 74.57(7) . . ?
C5 C1 H9 127.3(12) . . ?
C2 C1 H9 121.3(12) . . ?
Mo1 C1 H9 123.3(11) . . ?
C1 C2 C3 106.12(11) . . ?
C1 C2 C6 119.60(11) . . ?
C3 C2 C6 133.34(12) . . ?
C1 C2 Mo1 70.09(7) . . ?
C3 C2 Mo1 70.62(7) . . ?
C6 C2 Mo1 132.00(9) . . ?
C4 C3 C2 106.26(11) . . ?
C4 C3 C10 120.33(11) . . ?
C2 C3 C10 133.12(11) . . ?
C4 C3 Mo1 69.39(7) . . ?
C2 C3 Mo1 73.78(7) . . ?
C10 C3 Mo1 125.84(8) . . ?
C5 C4 C3 111.07(11) . . ?
C5 C4 Mo1 73.11(7) . . ?
C3 C4 Mo1 74.48(7) . . ?
C5 C4 H10 124.7(10) . . ?
C3 C4 H10 124.2(10) . . ?
Mo1 C4 H10 117.6(10) . . ?
C1 C5 C4 105.16(11) . . ?
C1 C5 C14 126.92(11) . . ?
C4 C5 C14 127.21(11) . . ?
C1 C5 Mo1 73.09(7) . . ?
C4 C5 Mo1 70.92(7) . . ?
C14 C5 Mo1 127.86(8) . . ?
C9 C6 C2 115.48(11) . . ?
C9 C6 C8 106.47(12) . . ?
C2 C6 C8 110.42(11) . . ?
C9 C6 C7 109.94(12) . . ?
C2 C6 C7 107.08(11) . . ?
C8 C6 C7 107.19(11) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C12 106.46(12) . . ?
C11 C10 C13 109.96(12) . . ?
C12 C10 C13 105.90(12) . . ?
C11 C10 C3 114.17(11) . . ?
C12 C10 C3 109.57(11) . . ?
C13 C10 C3 110.39(11) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C5 C14 C16 111.30(11) . . ?
C5 C14 C15 111.57(11) . . ?
C16 C14 C15 108.86(12) . . ?
C5 C14 C17 106.83(11) . . ?
C16 C14 C17 109.54(11) . . ?
C15 C14 C17 108.67(11) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C22 C18 C19 111.34(11) . . ?
C22 C18 Mo2 72.60(7) . . ?
C19 C18 Mo2 73.93(7) . . ?
C22 C18 H11 124.5(12) . . ?
C19 C18 H11 124.0(12) . . ?
Mo2 C18 H11 123.3(12) . . ?
C18 C19 C20 106.31(11) . . ?
C18 C19 C23 119.09(11) . . ?
C20 C19 C23 133.64(12) . . ?
C18 C19 Mo2 70.66(7) . . ?
C20 C19 Mo2 71.05(7) . . ?
C23 C19 Mo2 131.28(9) . . ?
C21 C20 C19 105.92(11) . . ?
C21 C20 C27 120.06(11) . . ?
C19 C20 C27 133.73(11) . . ?
C21 C20 Mo2 69.90(7) . . ?
C19 C20 Mo2 73.22(7) . . ?
C27 C20 Mo2 125.73(8) . . ?
C22 C21 C20 111.24(11) . . ?
C22 C21 Mo2 73.95(7) . . ?
C20 C21 Mo2 74.04(7) . . ?
C22 C21 H12 122.8(11) . . ?
C20 C21 H12 125.9(11) . . ?
Mo2 C21 H12 121.9(11) . . ?
C18 C22 C21 105.17(11) . . ?
C18 C22 C31 126.68(12) . . ?
C21 C22 C31 127.36(12) . . ?
C18 C22 Mo2 72.23(7) . . ?
C21 C22 Mo2 70.45(7) . . ?
C31 C22 Mo2 129.49(9) . . ?
C26 C23 C25 106.50(12) . . ?
C26 C23 C19 115.70(11) . . ?
C25 C23 C19 110.31(11) . . ?
C26 C23 C24 109.39(12) . . ?
C25 C23 C24 107.56(11) . . ?
C19 C23 C24 107.13(11) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C27 C28 109.66(12) . . ?
C29 C27 C30 106.41(11) . . ?
C28 C27 C30 106.58(11) . . ?
C29 C27 C20 114.23(11) . . ?
C28 C27 C20 109.96(11) . . ?
C30 C27 C20 109.68(11) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C22 C31 C33 111.50(11) . . ?
C22 C31 C34 112.23(12) . . ?
C33 C31 C34 108.83(13) . . ?
C22 C31 C32 106.81(11) . . ?
C33 C31 C32 108.76(14) . . ?
C34 C31 C32 108.60(13) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C35 116.3(2) . 2_567 ?
C36 C35 H35A 108.2 . . ?
C35 C35 H35A 108.2 2_567 . ?
C36 C35 H35B 108.2 . . ?
C35 C35 H35B 108.2 2_567 . ?
H35A C35 H35B 107.4 . . ?
C35 C36 C37 114.33(17) . . ?
C35 C36 H36A 108.7 . . ?
C37 C36 H36A 108.7 . . ?
C35 C36 H36B 108.7 . . ?
C37 C36 H36B 108.7 . . ?
H36A C36 H36B 107.6 . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C36 C37 H37C 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
C4 Mo1 Mo2 C21 70.44(5) . . . . ?
C5 Mo1 Mo2 C21 31.27(6) . . . . ?
C1 Mo1 Mo2 C21 9.00(13) . . . . ?
C3 Mo1 Mo2 C21 110.90(5) . . . . ?
C2 Mo1 Mo2 C21 140.62(9) . . . . ?
C4 Mo1 Mo2 C18 -6.43(14) . . . . ?
C5 Mo1 Mo2 C18 -45.59(14) . . . . ?
C1 Mo1 Mo2 C18 -67.86(19) . . . . ?
C3 Mo1 Mo2 C18 34.04(14) . . . . ?
C2 Mo1 Mo2 C18 63.76(16) . . . . ?
C4 Mo1 Mo2 C22 29.09(6) . . . . ?
C5 Mo1 Mo2 C22 -10.08(6) . . . . ?
C1 Mo1 Mo2 C22 -32.35(13) . . . . ?
C3 Mo1 Mo2 C22 69.55(6) . . . . ?
C2 Mo1 Mo2 C22 99.28(9) . . . . ?
C4 Mo1 Mo2 C20 113.09(5) . . . . ?
C5 Mo1 Mo2 C20 73.92(6) . . . . ?
C1 Mo1 Mo2 C20 51.65(13) . . . . ?
C3 Mo1 Mo2 C20 153.55(6) . . . . ?
C2 Mo1 Mo2 C20 -176.73(9) . . . . ?
C4 Mo1 Mo2 C19 150.89(9) . . . . ?
C5 Mo1 Mo2 C19 111.72(9) . . . . ?
C1 Mo1 Mo2 C19 89.45(15) . . . . ?
C3 Mo1 Mo2 C19 -168.65(9) . . . . ?
C2 Mo1 Mo2 C19 -138.93(12) . . . . ?
C4 Mo1 C1 C5 -39.34(7) . . . . ?
C3 Mo1 C1 C5 -81.90(8) . . . . ?
C2 Mo1 C1 C5 -119.47(11) . . . . ?
Mo2 Mo1 C1 C5 29.65(17) . . . . ?
C4 Mo1 C1 C2 80.13(8) . . . . ?
C5 Mo1 C1 C2 119.47(11) . . . . ?
C3 Mo1 C1 C2 37.56(7) . . . . ?
Mo2 Mo1 C1 C2 149.12(10) . . . . ?
C5 C1 C2 C3 0.58(14) . . . . ?
Mo1 C1 C2 C3 -61.83(8) . . . . ?
C5 C1 C2 C6 -169.81(11) . . . . ?
Mo1 C1 C2 C6 127.78(11) . . . . ?
C5 C1 C2 Mo1 62.41(9) . . . . ?
C4 Mo1 C2 C1 -77.61(8) . . . . ?
C5 Mo1 C2 C1 -35.68(7) . . . . ?
C3 Mo1 C2 C1 -116.13(11) . . . . ?
Mo2 Mo1 C2 C1 -160.08(7) . . . . ?
C4 Mo1 C2 C3 38.52(7) . . . . ?
C5 Mo1 C2 C3 80.45(8) . . . . ?
C1 Mo1 C2 C3 116.13(11) . . . . ?
Mo2 Mo1 C2 C3 -43.95(12) . . . . ?
C4 Mo1 C2 C6 170.00(13) . . . . ?
C5 Mo1 C2 C6 -148.07(13) . . . . ?
C1 Mo1 C2 C6 -112.39(15) . . . . ?
C3 Mo1 C2 C6 131.48(15) . . . . ?
Mo2 Mo1 C2 C6 87.53(14) . . . . ?
C1 C2 C3 C4 -0.70(13) . . . . ?
C6 C2 C3 C4 167.78(13) . . . . ?
Mo1 C2 C3 C4 -62.18(8) . . . . ?
C1 C2 C3 C10 -174.26(13) . . . . ?
C6 C2 C3 C10 -5.8(2) . . . . ?
Mo1 C2 C3 C10 124.27(14) . . . . ?
C1 C2 C3 Mo1 61.48(8) . . . . ?
C6 C2 C3 Mo1 -130.04(14) . . . . ?
C5 Mo1 C3 C4 36.37(7) . . . . ?
C1 Mo1 C3 C4 77.60(8) . . . . ?
C2 Mo1 C3 C4 114.89(10) . . . . ?
Mo2 Mo1 C3 C4 -84.88(7) . . . . ?
C4 Mo1 C3 C2 -114.89(10) . . . . ?
C5 Mo1 C3 C2 -78.52(8) . . . . ?
C1 Mo1 C3 C2 -37.29(7) . . . . ?
Mo2 Mo1 C3 C2 160.23(6) . . . . ?
C4 Mo1 C3 C10 113.20(13) . . . . ?
C5 Mo1 C3 C10 149.57(12) . . . . ?
C1 Mo1 C3 C10 -169.20(12) . . . . ?
C2 Mo1 C3 C10 -131.91(14) . . . . ?
Mo2 Mo1 C3 C10 28.32(12) . . . . ?
C2 C3 C4 C5 0.62(14) . . . . ?
C10 C3 C4 C5 175.17(11) . . . . ?
Mo1 C3 C4 C5 -64.52(9) . . . . ?
C2 C3 C4 Mo1 65.13(8) . . . . ?
C10 C3 C4 Mo1 -120.32(11) . . . . ?
C1 Mo1 C4 C5 38.80(7) . . . . ?
C3 Mo1 C4 C5 118.32(10) . . . . ?
C2 Mo1 C4 C5 80.38(8) . . . . ?
Mo2 Mo1 C4 C5 -125.41(6) . . . . ?
C5 Mo1 C4 C3 -118.32(10) . . . . ?
C1 Mo1 C4 C3 -79.51(8) . . . . ?
C2 Mo1 C4 C3 -37.94(7) . . . . ?
Mo2 Mo1 C4 C3 116.27(6) . . . . ?
C2 C1 C5 C4 -0.20(14) . . . . ?
Mo1 C1 C5 C4 64.13(8) . . . . ?
C2 C1 C5 C14 170.64(11) . . . . ?
Mo1 C1 C5 C14 -125.02(12) . . . . ?
C2 C1 C5 Mo1 -64.33(9) . . . . ?
C3 C4 C5 C1 -0.26(14) . . . . ?
Mo1 C4 C5 C1 -65.63(8) . . . . ?
C3 C4 C5 C14 -171.07(11) . . . . ?
Mo1 C4 C5 C14 123.56(12) . . . . ?
C3 C4 C5 Mo1 65.37(9) . . . . ?
C4 Mo1 C5 C1 113.23(11) . . . . ?
C3 Mo1 C5 C1 76.69(8) . . . . ?
C2 Mo1 C5 C1 35.53(7) . . . . ?
Mo2 Mo1 C5 C1 -170.09(6) . . . . ?
C1 Mo1 C5 C4 -113.23(11) . . . . ?
C3 Mo1 C5 C4 -36.53(7) . . . . ?
C2 Mo1 C5 C4 -77.70(8) . . . . ?
Mo2 Mo1 C5 C4 76.68(8) . . . . ?
C4 Mo1 C5 C14 -122.79(14) . . . . ?
C1 Mo1 C5 C14 123.99(14) . . . . ?
C3 Mo1 C5 C14 -159.32(12) . . . . ?
C2 Mo1 C5 C14 159.51(12) . . . . ?
Mo2 Mo1 C5 C14 -46.11(12) . . . . ?
C1 C2 C6 C9 -149.67(12) . . . . ?
C3 C2 C6 C9 43.1(2) . . . . ?
Mo1 C2 C6 C9 -60.57(17) . . . . ?
C1 C2 C6 C8 -28.84(16) . . . . ?
C3 C2 C6 C8 163.90(13) . . . . ?
Mo1 C2 C6 C8 60.27(15) . . . . ?
C1 C2 C6 C7 87.54(14) . . . . ?
C3 C2 C6 C7 -79.72(17) . . . . ?
Mo1 C2 C6 C7 176.64(10) . . . . ?
C4 C3 C10 C11 118.62(13) . . . . ?
C2 C3 C10 C11 -68.56(18) . . . . ?
Mo1 C3 C10 C11 33.23(16) . . . . ?
C4 C3 C10 C12 -0.66(17) . . . . ?
C2 C3 C10 C12 172.17(13) . . . . ?
Mo1 C3 C10 C12 -86.04(13) . . . . ?
C4 C3 C10 C13 -116.91(13) . . . . ?
C2 C3 C10 C13 55.91(19) . . . . ?
Mo1 C3 C10 C13 157.70(10) . . . . ?
C1 C5 C14 C16 34.54(17) . . . . ?
C4 C5 C14 C16 -156.58(13) . . . . ?
Mo1 C5 C14 C16 -62.54(14) . . . . ?
C1 C5 C14 C15 156.37(12) . . . . ?
C4 C5 C14 C15 -34.75(18) . . . . ?
Mo1 C5 C14 C15 59.28(15) . . . . ?
C1 C5 C14 C17 -85.00(15) . . . . ?
C4 C5 C14 C17 83.88(15) . . . . ?
Mo1 C5 C14 C17 177.92(9) . . . . ?
C21 Mo2 C18 C22 -38.82(7) . . . . ?
C20 Mo2 C18 C22 -81.35(8) . . . . ?
C19 Mo2 C18 C22 -119.16(11) . . . . ?
Mo1 Mo2 C18 C22 46.41(18) . . . . ?
C21 Mo2 C18 C19 80.34(8) . . . . ?
C22 Mo2 C18 C19 119.16(11) . . . . ?
C20 Mo2 C18 C19 37.81(7) . . . . ?
Mo1 Mo2 C18 C19 165.57(11) . . . . ?
C22 C18 C19 C20 0.94(14) . . . . ?
Mo2 C18 C19 C20 -62.53(8) . . . . ?
C22 C18 C19 C23 -169.31(11) . . . . ?
Mo2 C18 C19 C23 127.22(11) . . . . ?
C22 C18 C19 Mo2 63.46(9) . . . . ?
C21 Mo2 C19 C18 -77.19(8) . . . . ?
C22 Mo2 C19 C18 -35.61(7) . . . . ?
C20 Mo2 C19 C18 -115.80(10) . . . . ?
Mo1 Mo2 C19 C18 -170.66(7) . . . . ?
C21 Mo2 C19 C20 38.61(7) . . . . ?
C18 Mo2 C19 C20 115.80(10) . . . . ?
C22 Mo2 C19 C20 80.19(8) . . . . ?
Mo1 Mo2 C19 C20 -54.86(12) . . . . ?
C21 Mo2 C19 C23 170.64(13) . . . . ?
C18 Mo2 C19 C23 -112.17(14) . . . . ?
C22 Mo2 C19 C23 -147.78(13) . . . . ?
C20 Mo2 C19 C23 132.03(15) . . . . ?
Mo1 Mo2 C19 C23 77.17(15) . . . . ?
C18 C19 C20 C21 -0.39(13) . . . . ?
C23 C19 C20 C21 167.81(13) . . . . ?
Mo2 C19 C20 C21 -62.66(8) . . . . ?
C18 C19 C20 C27 -173.98(13) . . . . ?
C23 C19 C20 C27 -5.8(2) . . . . ?
Mo2 C19 C20 C27 123.76(14) . . . . ?
C18 C19 C20 Mo2 62.27(8) . . . . ?
C23 C19 C20 Mo2 -129.53(14) . . . . ?
C18 Mo2 C20 C21 77.08(8) . . . . ?
C22 Mo2 C20 C21 36.13(7) . . . . ?
C19 Mo2 C20 C21 114.55(10) . . . . ?
Mo1 Mo2 C20 C21 -88.59(7) . . . . ?
C21 Mo2 C20 C19 -114.55(10) . . . . ?
C18 Mo2 C20 C19 -37.47(7) . . . . ?
C22 Mo2 C20 C19 -78.42(8) . . . . ?
Mo1 Mo2 C20 C19 156.86(6) . . . . ?
C21 Mo2 C20 C27 113.20(13) . . . . ?
C18 Mo2 C20 C27 -169.73(12) . . . . ?
C22 Mo2 C20 C27 149.33(12) . . . . ?
C19 Mo2 C20 C27 -132.26(14) . . . . ?
Mo1 Mo2 C20 C27 24.61(12) . . . . ?
C19 C20 C21 C22 -0.27(14) . . . . ?
C27 C20 C21 C22 174.37(11) . . . . ?
Mo2 C20 C21 C22 -65.18(9) . . . . ?
C19 C20 C21 Mo2 64.91(8) . . . . ?
C27 C20 C21 Mo2 -120.44(11) . . . . ?
C18 Mo2 C21 C22 38.34(7) . . . . ?
C20 Mo2 C21 C22 118.32(10) . . . . ?
C19 Mo2 C21 C22 80.08(8) . . . . ?
Mo1 Mo2 C21 C22 -125.40(6) . . . . ?
C18 Mo2 C21 C20 -79.98(8) . . . . ?
C22 Mo2 C21 C20 -118.32(10) . . . . ?
C19 Mo2 C21 C20 -38.24(7) . . . . ?
Mo1 Mo2 C21 C20 116.27(6) . . . . ?
C19 C18 C22 C21 -1.09(14) . . . . ?
Mo2 C18 C22 C21 63.20(8) . . . . ?
C19 C18 C22 C31 169.28(12) . . . . ?
Mo2 C18 C22 C31 -126.44(13) . . . . ?
C19 C18 C22 Mo2 -64.28(9) . . . . ?
C20 C21 C22 C18 0.83(14) . . . . ?
Mo2 C21 C22 C18 -64.41(8) . . . . ?
C20 C21 C22 C31 -169.45(12) . . . . ?
Mo2 C21 C22 C31 125.30(12) . . . . ?
C20 C21 C22 Mo2 65.24(9) . . . . ?
C21 Mo2 C22 C18 113.92(11) . . . . ?
C20 Mo2 C22 C18 77.32(8) . . . . ?
C19 Mo2 C22 C18 35.85(7) . . . . ?
Mo1 Mo2 C22 C18 -165.76(6) . . . . ?
C18 Mo2 C22 C21 -113.92(11) . . . . ?
C20 Mo2 C22 C21 -36.60(7) . . . . ?
C19 Mo2 C22 C21 -78.07(8) . . . . ?
Mo1 Mo2 C22 C21 80.32(8) . . . . ?
C21 Mo2 C22 C31 -122.80(15) . . . . ?
C18 Mo2 C22 C31 123.28(15) . . . . ?
C20 Mo2 C22 C31 -159.41(13) . . . . ?
C19 Mo2 C22 C31 159.13(13) . . . . ?
Mo1 Mo2 C22 C31 -42.48(13) . . . . ?
C18 C19 C23 C26 -151.60(12) . . . . ?
C20 C19 C23 C26 41.4(2) . . . . ?
Mo2 C19 C23 C26 -62.52(16) . . . . ?
C18 C19 C23 C25 -30.66(16) . . . . ?
C20 C19 C23 C25 162.32(13) . . . . ?
Mo2 C19 C23 C25 58.43(15) . . . . ?
C18 C19 C23 C24 86.13(14) . . . . ?
C20 C19 C23 C24 -80.89(17) . . . . ?
Mo2 C19 C23 C24 175.22(10) . . . . ?
C21 C20 C27 C29 120.44(13) . . . . ?
C19 C20 C27 C29 -66.69(18) . . . . ?
Mo2 C20 C27 C29 34.61(16) . . . . ?
C21 C20 C27 C28 -115.79(13) . . . . ?
C19 C20 C27 C28 57.08(18) . . . . ?
Mo2 C20 C27 C28 158.39(9) . . . . ?
C21 C20 C27 C30 1.10(16) . . . . ?
C19 C20 C27 C30 173.97(13) . . . . ?
Mo2 C20 C27 C30 -84.72(13) . . . . ?
C18 C22 C31 C33 168.81(14) . . . . ?
C21 C22 C31 C33 -22.91(19) . . . . ?
Mo2 C22 C31 C33 71.89(16) . . . . ?
C18 C22 C31 C34 46.41(18) . . . . ?
C21 C22 C31 C34 -145.31(14) . . . . ?
Mo2 C22 C31 C34 -50.51(17) . . . . ?
C18 C22 C31 C32 -72.50(17) . . . . ?
C21 C22 C31 C32 95.78(17) . . . . ?
Mo2 C22 C31 C32 -169.42(12) . . . . ?
C35 C35 C36 C37 179.7(2) 2_567 . . . ?

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

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_ishihara73
_database_code_depnum_ccdc_archive 'CCDC 1990373'
loop_
_audit_author_name
_audit_author_address
'Roger E. Cramer and Yasuhiro Ohki'
;Nagoya University and University of Hawaii
Japan
;
_audit_update_record             
;
2020-03-13 deposited with the CCDC.	2020-06-09 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C17 H29 Cl4 Mo'
_chemical_formula_moiety         'C17 H29 Cl4 Mo'
_chemical_formula_weight         471.17
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 +X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   8.443(2)
_cell_length_b                   26.099(6)
_cell_length_c                   9.924(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 113.425(5)
_cell_angle_gamma                90.0000
_cell_volume                     2006.6(9)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    3665
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       prism
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.560
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             964.00
_exptl_absorpt_coefficient_mu    1.179
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_correction_T_min  0.653
_exptl_absorpt_correction_T_max  0.889

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      173
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            64672
_diffrn_reflns_av_R_equivalents  0.0918
_diffrn_reflns_theta_max         27.450
_diffrn_reflns_theta_min         3.058
_diffrn_reflns_theta_full        27.450
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             4572
_reflns_number_gt                3465
_reflns_threshold_expression     F²>2.0σ(F²)

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0441
_refine_ls_R_factor_gt           0.0267
_refine_ls_wR_factor_ref         0.0569
_refine_ls_wR_factor_gt          0.0544
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4572
_refine_ls_number_parameters     199
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0220P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         0.69
_refine_diff_density_min         -0.73
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mo Mo -1.6832 0.6857
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Cl Cl 0.1484 0.1585
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.05159(2) 0.138695(7) 0.53301(2) 0.01841(6) Uani 1 1 d . . .
Cl1 Cl 0.12345(8) 0.17741(2) 0.76168(7) 0.03196(15) Uani 1 1 d . . .
Cl2 Cl -0.04376(8) 0.22142(2) 0.44346(7) 0.03095(15) Uani 1 1 d . . .
Cl3 Cl -0.21256(8) 0.11635(2) 0.34485(7) 0.03463(15) Uani 1 1 d . . .
Cl4 Cl -0.02012(8) 0.06856(2) 0.65021(7) 0.03539(16) Uani 1 1 d . . .
C1 C 0.2061(3) 0.07902(8) 0.4645(2) 0.0174(5) Uani 1 1 d . . .
H1 H 0.1727 0.0422 0.4444 0.021 Uiso 1 1 calc R . .
C2 C 0.3266(3) 0.09830(8) 0.6036(2) 0.0164(4) Uani 1 1 d . . .
C3 C 0.3515(3) 0.15223(8) 0.5800(2) 0.0171(5) Uani 1 1 d . . .
C4 C 0.2471(3) 0.16204(8) 0.4291(2) 0.0174(5) Uani 1 1 d . . .
H4 H 0.2440 0.1956 0.3794 0.021 Uiso 1 1 calc R . .
C5 C 0.1663(3) 0.11714(8) 0.3549(2) 0.0180(5) Uani 1 1 d . . .
C6 C 0.4259(3) 0.06085(9) 0.7289(2) 0.0215(5) Uani 1 1 d . . .
C7 C 0.4807(3) 0.19378(9) 0.6670(2) 0.0215(5) Uani 1 1 d . . .
C8 C 0.0896(3) 0.10991(9) 0.1895(2) 0.0249(5) Uani 1 1 d . . .
C9 C 0.4201(3) 0.07277(9) 0.8790(2) 0.0286(6) Uani 1 1 d . . .
H9A H 0.3137 0.0588 0.8817 0.034 Uiso 1 1 calc R . .
H9B H 0.4229 0.1100 0.8934 0.034 Uiso 1 1 calc R . .
H9C H 0.5201 0.0571 0.9572 0.034 Uiso 1 1 calc R . .
C10 C 0.6137(3) 0.06012(10) 0.7393(3) 0.0283(5) Uani 1 1 d . . .
H10A H 0.6769 0.0319 0.8031 0.034 Uiso 1 1 calc R . .
H10B H 0.6702 0.0927 0.7805 0.034 Uiso 1 1 calc R . .
H10C H 0.6129 0.0554 0.6411 0.034 Uiso 1 1 calc R . .
C11 C 0.3577(3) 0.00590(8) 0.6876(3) 0.0282(5) Uani 1 1 d . . .
H11A H 0.3694 -0.0043 0.5969 0.034 Uiso 1 1 calc R . .
H11B H 0.2358 0.0046 0.6726 0.034 Uiso 1 1 calc R . .
H11C H 0.4244 -0.0176 0.7670 0.034 Uiso 1 1 calc R . .
C12 C 0.5610(3) 0.18875(9) 0.8344(2) 0.0278(5) Uani 1 1 d . . .
H12A H 0.6222 0.1560 0.8618 0.033 Uiso 1 1 calc R . .
H12B H 0.4698 0.1901 0.8719 0.033 Uiso 1 1 calc R . .
H12C H 0.6425 0.2169 0.8767 0.033 Uiso 1 1 calc R . .
C13 C 0.6255(3) 0.19134(10) 0.6085(3) 0.0309(6) Uani 1 1 d . . .
H13A H 0.6852 0.1583 0.6350 0.037 Uiso 1 1 calc R . .
H13B H 0.7081 0.2191 0.6521 0.037 Uiso 1 1 calc R . .
H13C H 0.5749 0.1950 0.5014 0.037 Uiso 1 1 calc R . .
C14 C 0.3997(3) 0.24783(9) 0.6328(3) 0.0287(6) Uani 1 1 d . . .
H14A H 0.3504 0.2534 0.5264 0.034 Uiso 1 1 calc R . .
H14B H 0.4889 0.2736 0.6804 0.034 Uiso 1 1 calc R . .
H14C H 0.3085 0.2507 0.6700 0.034 Uiso 1 1 calc R . .
C15 C 0.2503(4) 0.10717(11) 0.1520(3) 0.0379(7) Uani 1 1 d . . .
H15A H 0.3136 0.1396 0.1784 0.045 Uiso 1 1 calc R . .
H15B H 0.2140 0.1010 0.0465 0.045 Uiso 1 1 calc R . .
H15C H 0.3252 0.0791 0.2073 0.045 Uiso 1 1 calc R . .
C16 C -0.0190(3) 0.15565(10) 0.1088(3) 0.0356(6) Uani 1 1 d . . .
H16A H 0.0486 0.1872 0.1415 0.043 Uiso 1 1 calc R . .
H16B H -0.1226 0.1578 0.1300 0.043 Uiso 1 1 calc R . .
H16C H -0.0528 0.1514 0.0028 0.043 Uiso 1 1 calc R . .
C17 C -0.0109(4) 0.05995(10) 0.1418(3) 0.0367(6) Uani 1 1 d . . .
H17A H 0.0626 0.0312 0.1939 0.044 Uiso 1 1 calc R . .
H17B H -0.0467 0.0554 0.0358 0.044 Uiso 1 1 calc R . .
H17C H -0.1133 0.0612 0.1651 0.044 Uiso 1 1 calc R . .


#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.1 b29 (Rigaku, 2013)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.1 b29'
_computing_data_reduction        'CrystalClear-SM Expert 2.1 b29'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2015)'
_computing_molecular_graphics    'CrystalStructure 4.2'

#==============================================================================
# MOLECULAR GEOMETRY

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 C1 2.301(2) . ?
Mo1 Cl1 2.3332(9) . ?
Mo1 Cl3 2.3430(8) . ?
Mo1 C4 2.348(2) . ?
Mo1 Cl2 2.3517(8) . ?
Mo1 Cl4 2.3728(7) . ?
Mo1 C2 2.387(2) . ?
Mo1 C5 2.396(2) . ?
Mo1 C3 2.412(2) . ?
C1 C5 1.413(3) . ?
C1 C2 1.441(3) . ?
C1 H1 1.0000 . ?
C2 C3 1.456(3) . ?
C2 C6 1.541(3) . ?
C3 C4 1.427(3) . ?
C3 C7 1.537(3) . ?
C4 C5 1.408(3) . ?
C4 H4 1.0000 . ?
C5 C8 1.518(3) . ?
C6 C11 1.539(3) . ?
C6 C9 1.541(3) . ?
C6 C10 1.547(3) . ?
C7 C12 1.530(3) . ?
C7 C14 1.545(3) . ?
C7 C13 1.550(3) . ?
C8 C16 1.524(3) . ?
C8 C17 1.525(3) . ?
C8 C15 1.544(3) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 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
C1 Mo1 Cl1 128.45(5) . . ?
C1 Mo1 Cl3 93.88(6) . . ?
Cl1 Mo1 Cl3 132.85(3) . . ?
C1 Mo1 C4 57.71(7) . . ?
Cl1 Mo1 C4 111.00(6) . . ?
Cl3 Mo1 C4 109.10(6) . . ?
C1 Mo1 Cl2 131.21(6) . . ?
Cl1 Mo1 Cl2 83.54(3) . . ?
Cl3 Mo1 Cl2 81.55(2) . . ?
C4 Mo1 Cl2 77.91(6) . . ?
C1 Mo1 Cl4 84.70(6) . . ?
Cl1 Mo1 Cl4 82.86(3) . . ?
Cl3 Mo1 Cl4 81.44(3) . . ?
C4 Mo1 Cl4 140.93(5) . . ?
Cl2 Mo1 Cl4 141.06(3) . . ?
C1 Mo1 C2 35.75(7) . . ?
Cl1 Mo1 C2 93.41(5) . . ?
Cl3 Mo1 C2 129.08(5) . . ?
C4 Mo1 C2 58.12(7) . . ?
Cl2 Mo1 C2 131.54(5) . . ?
Cl4 Mo1 C2 85.61(5) . . ?
C1 Mo1 C5 34.93(7) . . ?
Cl1 Mo1 C5 142.57(6) . . ?
Cl3 Mo1 C5 83.65(6) . . ?
C4 Mo1 C5 34.50(7) . . ?
Cl2 Mo1 C5 96.59(6) . . ?
Cl4 Mo1 C5 115.93(6) . . ?
C2 Mo1 C5 58.77(7) . . ?
C1 Mo1 C3 58.75(7) . . ?
Cl1 Mo1 C3 84.35(5) . . ?
Cl3 Mo1 C3 141.64(5) . . ?
C4 Mo1 C3 34.85(7) . . ?
Cl2 Mo1 C3 96.55(5) . . ?
Cl4 Mo1 C3 118.11(5) . . ?
C2 Mo1 C3 35.31(7) . . ?
C5 Mo1 C3 58.37(7) . . ?
C5 C1 C2 110.64(19) . . ?
C5 C1 Mo1 76.23(12) . . ?
C2 C1 Mo1 75.40(12) . . ?
C5 C1 H1 124.2 . . ?
C2 C1 H1 124.2 . . ?
Mo1 C1 H1 124.2 . . ?
C1 C2 C3 106.01(18) . . ?
C1 C2 C6 120.11(18) . . ?
C3 C2 C6 132.52(19) . . ?
C1 C2 Mo1 68.85(11) . . ?
C3 C2 Mo1 73.25(11) . . ?
C6 C2 Mo1 132.09(14) . . ?
C4 C3 C2 105.90(18) . . ?
C4 C3 C7 117.87(18) . . ?
C2 C3 C7 135.02(19) . . ?
C4 C3 Mo1 70.14(11) . . ?
C2 C3 Mo1 71.44(11) . . ?
C7 C3 Mo1 131.90(14) . . ?
C5 C4 C3 111.62(19) . . ?
C5 C4 Mo1 74.63(12) . . ?
C3 C4 Mo1 75.01(12) . . ?
C5 C4 H4 124.0 . . ?
C3 C4 H4 124.0 . . ?
Mo1 C4 H4 124.0 . . ?
C4 C5 C1 105.42(18) . . ?
C4 C5 C8 125.39(19) . . ?
C1 C5 C8 127.9(2) . . ?
C4 C5 Mo1 70.87(11) . . ?
C1 C5 Mo1 68.84(11) . . ?
C8 C5 Mo1 134.67(15) . . ?
C11 C6 C9 107.03(19) . . ?
C11 C6 C2 110.49(18) . . ?
C9 C6 C2 115.82(18) . . ?
C11 C6 C10 105.75(19) . . ?
C9 C6 C10 111.29(19) . . ?
C2 C6 C10 106.03(18) . . ?
C12 C7 C3 117.31(19) . . ?
C12 C7 C14 106.45(19) . . ?
C3 C7 C14 111.55(18) . . ?
C12 C7 C13 109.17(19) . . ?
C3 C7 C13 104.45(18) . . ?
C14 C7 C13 107.55(19) . . ?
C5 C8 C16 112.32(19) . . ?
C5 C8 C17 112.80(19) . . ?
C16 C8 C17 111.2(2) . . ?
C5 C8 C15 103.18(18) . . ?
C16 C8 C15 108.2(2) . . ?
C17 C8 C15 108.6(2) . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 H10A 109.5 . . ?
C6 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C6 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C6 C11 H11A 109.5 . . ?
C6 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C6 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C7 C12 H12A 109.5 . . ?
C7 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C7 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C7 C13 H13A 109.5 . . ?
C7 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C7 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C7 C14 H14A 109.5 . . ?
C7 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C7 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C8 C15 H15A 109.5 . . ?
C8 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C8 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C8 C16 H16A 109.5 . . ?
C8 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C8 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C8 C17 H17A 109.5 . . ?
C8 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C8 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 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
Cl1 Mo1 C1 C5 -129.35(11) . . . . ?
Cl3 Mo1 C1 C5 73.11(12) . . . . ?
C4 Mo1 C1 C5 -37.08(12) . . . . ?
Cl2 Mo1 C1 C5 -9.05(15) . . . . ?
Cl4 Mo1 C1 C5 154.12(12) . . . . ?
C2 Mo1 C1 C5 -116.03(18) . . . . ?
C3 Mo1 C1 C5 -78.31(13) . . . . ?
Cl1 Mo1 C1 C2 -13.32(14) . . . . ?
Cl3 Mo1 C1 C2 -170.86(11) . . . . ?
C4 Mo1 C1 C2 78.95(13) . . . . ?
Cl2 Mo1 C1 C2 106.98(12) . . . . ?
Cl4 Mo1 C1 C2 -89.85(12) . . . . ?
C5 Mo1 C1 C2 116.03(18) . . . . ?
C3 Mo1 C1 C2 37.73(11) . . . . ?
C5 C1 C2 C3 4.5(2) . . . . ?
Mo1 C1 C2 C3 -64.38(13) . . . . ?
C5 C1 C2 C6 -163.82(18) . . . . ?
Mo1 C1 C2 C6 127.33(17) . . . . ?
C5 C1 C2 Mo1 68.84(15) . . . . ?
Cl1 Mo1 C2 C1 169.59(11) . . . . ?
Cl3 Mo1 C2 C1 11.78(14) . . . . ?
C4 Mo1 C2 C1 -77.72(13) . . . . ?
Cl2 Mo1 C2 C1 -106.02(12) . . . . ?
Cl4 Mo1 C2 C1 87.02(12) . . . . ?
C5 Mo1 C2 C1 -36.99(12) . . . . ?
C3 Mo1 C2 C1 -115.16(17) . . . . ?
C1 Mo1 C2 C3 115.16(17) . . . . ?
Cl1 Mo1 C2 C3 -75.25(11) . . . . ?
Cl3 Mo1 C2 C3 126.94(11) . . . . ?
C4 Mo1 C2 C3 37.44(12) . . . . ?
Cl2 Mo1 C2 C3 9.14(14) . . . . ?
Cl4 Mo1 C2 C3 -157.81(11) . . . . ?
C5 Mo1 C2 C3 78.17(12) . . . . ?
C1 Mo1 C2 C6 -112.0(2) . . . . ?
Cl1 Mo1 C2 C6 57.54(19) . . . . ?
Cl3 Mo1 C2 C6 -100.27(19) . . . . ?
C4 Mo1 C2 C6 170.2(2) . . . . ?
Cl2 Mo1 C2 C6 141.93(16) . . . . ?
Cl4 Mo1 C2 C6 -25.03(18) . . . . ?
C5 Mo1 C2 C6 -149.0(2) . . . . ?
C3 Mo1 C2 C6 132.8(2) . . . . ?
C1 C2 C3 C4 -0.7(2) . . . . ?
C6 C2 C3 C4 165.6(2) . . . . ?
Mo1 C2 C3 C4 -62.08(13) . . . . ?
C1 C2 C3 C7 -167.2(2) . . . . ?
C6 C2 C3 C7 -1.0(4) . . . . ?
Mo1 C2 C3 C7 131.4(2) . . . . ?
C1 C2 C3 Mo1 61.42(13) . . . . ?
C6 C2 C3 Mo1 -132.4(2) . . . . ?
C1 Mo1 C3 C4 77.17(13) . . . . ?
Cl1 Mo1 C3 C4 -140.56(12) . . . . ?
Cl3 Mo1 C3 C4 26.89(16) . . . . ?
Cl2 Mo1 C3 C4 -57.75(12) . . . . ?
Cl4 Mo1 C3 C4 140.65(11) . . . . ?
C2 Mo1 C3 C4 115.38(17) . . . . ?
C5 Mo1 C3 C4 35.98(12) . . . . ?
C1 Mo1 C3 C2 -38.21(11) . . . . ?
Cl1 Mo1 C3 C2 104.06(11) . . . . ?
Cl3 Mo1 C3 C2 -88.49(13) . . . . ?
C4 Mo1 C3 C2 -115.38(17) . . . . ?
Cl2 Mo1 C3 C2 -173.12(11) . . . . ?
Cl4 Mo1 C3 C2 25.27(13) . . . . ?
C5 Mo1 C3 C2 -79.40(13) . . . . ?
C1 Mo1 C3 C7 -172.7(2) . . . . ?
Cl1 Mo1 C3 C7 -30.46(18) . . . . ?
Cl3 Mo1 C3 C7 136.99(16) . . . . ?
C4 Mo1 C3 C7 110.1(2) . . . . ?
Cl2 Mo1 C3 C7 52.35(19) . . . . ?
Cl4 Mo1 C3 C7 -109.25(18) . . . . ?
C2 Mo1 C3 C7 -134.5(2) . . . . ?
C5 Mo1 C3 C7 146.1(2) . . . . ?
C2 C3 C4 C5 -3.4(2) . . . . ?
C7 C3 C4 C5 165.90(18) . . . . ?
Mo1 C3 C4 C5 -66.34(14) . . . . ?
C2 C3 C4 Mo1 62.95(13) . . . . ?
C7 C3 C4 Mo1 -127.75(17) . . . . ?
C1 Mo1 C4 C5 37.56(12) . . . . ?
Cl1 Mo1 C4 C5 160.60(11) . . . . ?
Cl3 Mo1 C4 C5 -44.74(13) . . . . ?
Cl2 Mo1 C4 C5 -121.25(12) . . . . ?
Cl4 Mo1 C4 C5 55.43(16) . . . . ?
C2 Mo1 C4 C5 80.03(13) . . . . ?
C3 Mo1 C4 C5 117.98(18) . . . . ?
C1 Mo1 C4 C3 -80.42(13) . . . . ?
Cl1 Mo1 C4 C3 42.62(13) . . . . ?
Cl3 Mo1 C4 C3 -162.72(11) . . . . ?
Cl2 Mo1 C4 C3 120.77(12) . . . . ?
Cl4 Mo1 C4 C3 -62.55(15) . . . . ?
C2 Mo1 C4 C3 -37.95(12) . . . . ?
C5 Mo1 C4 C3 -117.98(18) . . . . ?
C3 C4 C5 C1 6.1(2) . . . . ?
Mo1 C4 C5 C1 -60.52(14) . . . . ?
C3 C4 C5 C8 -161.63(19) . . . . ?
Mo1 C4 C5 C8 131.8(2) . . . . ?
C3 C4 C5 Mo1 66.58(14) . . . . ?
C2 C1 C5 C4 -6.4(2) . . . . ?
Mo1 C1 C5 C4 61.88(14) . . . . ?
C2 C1 C5 C8 160.9(2) . . . . ?
Mo1 C1 C5 C8 -130.8(2) . . . . ?
C2 C1 C5 Mo1 -68.31(14) . . . . ?
C1 Mo1 C5 C4 -115.86(18) . . . . ?
Cl1 Mo1 C5 C4 -30.68(17) . . . . ?
Cl3 Mo1 C5 C4 137.99(12) . . . . ?
Cl2 Mo1 C5 C4 57.30(12) . . . . ?
Cl4 Mo1 C5 C4 -144.76(11) . . . . ?
C2 Mo1 C5 C4 -77.98(13) . . . . ?
C3 Mo1 C5 C4 -36.35(12) . . . . ?
Cl1 Mo1 C5 C1 85.18(14) . . . . ?
Cl3 Mo1 C5 C1 -106.15(12) . . . . ?
C4 Mo1 C5 C1 115.86(18) . . . . ?
Cl2 Mo1 C5 C1 173.16(12) . . . . ?
Cl4 Mo1 C5 C1 -28.90(13) . . . . ?
C2 Mo1 C5 C1 37.87(12) . . . . ?
C3 Mo1 C5 C1 79.51(13) . . . . ?
C1 Mo1 C5 C8 122.9(3) . . . . ?
Cl1 Mo1 C5 C8 -151.95(17) . . . . ?
Cl3 Mo1 C5 C8 16.7(2) . . . . ?
C4 Mo1 C5 C8 -121.3(3) . . . . ?
Cl2 Mo1 C5 C8 -64.0(2) . . . . ?
Cl4 Mo1 C5 C8 94.0(2) . . . . ?
C2 Mo1 C5 C8 160.7(2) . . . . ?
C3 Mo1 C5 C8 -157.6(2) . . . . ?
C1 C2 C6 C11 -7.7(3) . . . . ?
C3 C2 C6 C11 -172.3(2) . . . . ?
Mo1 C2 C6 C11 80.2(2) . . . . ?
C1 C2 C6 C9 -129.5(2) . . . . ?
C3 C2 C6 C9 65.8(3) . . . . ?
Mo1 C2 C6 C9 -41.7(3) . . . . ?
C1 C2 C6 C10 106.5(2) . . . . ?
C3 C2 C6 C10 -58.2(3) . . . . ?
Mo1 C2 C6 C10 -165.70(16) . . . . ?
C4 C3 C7 C12 166.17(19) . . . . ?
C2 C3 C7 C12 -28.5(3) . . . . ?
Mo1 C3 C7 C12 78.6(2) . . . . ?
C4 C3 C7 C14 43.0(3) . . . . ?
C2 C3 C7 C14 -151.6(2) . . . . ?
Mo1 C3 C7 C14 -44.6(3) . . . . ?
C4 C3 C7 C13 -72.8(2) . . . . ?
C2 C3 C7 C13 92.5(3) . . . . ?
Mo1 C3 C7 C13 -160.45(16) . . . . ?
C4 C5 C8 C16 -45.1(3) . . . . ?
C1 C5 C8 C16 149.9(2) . . . . ?
Mo1 C5 C8 C16 52.7(3) . . . . ?
C4 C5 C8 C17 -171.8(2) . . . . ?
C1 C5 C8 C17 23.3(3) . . . . ?
Mo1 C5 C8 C17 -74.0(3) . . . . ?
C4 C5 C8 C15 71.1(3) . . . . ?
C1 C5 C8 C15 -93.8(3) . . . . ?
Mo1 C5 C8 C15 169.01(17) . . . . ?

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

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_MONO_a
_database_code_depnum_ccdc_archive 'CCDC 1990375'
loop_
_audit_author_name
_audit_author_address
'Roger E. Cramer and Yasuhiro Ohki'
;Nagoya University and University of Hawaii
Japan
;
_audit_update_record             
;
2020-03-13 deposited with the CCDC.	2020-06-09 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT430_MONO_a              
;
PROBLEM: Short Inter D...A Contact  O7       ..O7       .       2.12 Ang.
RESPONSE: This is due to the overlap of disordered THF (crystal solvent) and thus inevitable. 
;
# Added during the CSD deposition process: Friday 13 March 2020 01:27 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H43 K O6.50'
_chemical_formula_weight         474.68

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'
K K 0.2009 0.2494 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.7040(18)
_cell_length_b                   15.6870(16)
_cell_length_c                   17.654(2)
_cell_angle_alpha                90
_cell_angle_beta                 97.336(7)
_cell_angle_gamma                90
_cell_volume                     2665.4(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    4765
_cell_measurement_theta_min      3.20
_cell_measurement_theta_max      27.50

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.183
_exptl_crystal_F_000             1032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.235
_shelx_estimated_absorpt_T_min   0.933
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.703
_exptl_absorpt_correction_T_max  0.953
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            86209
_diffrn_reflns_av_unetI/netI     0.0576
_diffrn_reflns_av_R_equivalents  0.0924
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.213
_diffrn_reflns_theta_max         27.702
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             6201
_reflns_number_gt                3317
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0747P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6201
_refine_ls_number_parameters     278
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0811
_refine_ls_R_factor_gt           0.0448
_refine_ls_wR_factor_ref         0.1269
_refine_ls_wR_factor_gt          0.1189
_refine_ls_goodness_of_fit_ref   0.833
_refine_ls_restrained_S_all      0.833
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
K1 K 0.40014(4) 0.74915(3) 0.62971(2) 0.04390(13) Uani 1 1 d . . . . .
C1 C 0.3228(2) 0.88081(11) 0.74482(12) 0.0468(5) Uani 1 1 d . . . . .
C111 C 0.2922(3) 0.84345(14) 0.81932(13) 0.0665(7) Uani 1 1 d . . . . .
H11A H 0.310518 0.783303 0.819762 0.100 Uiso 1 1 calc R U . . .
H11B H 0.196385 0.853012 0.825052 0.100 Uiso 1 1 calc R U . . .
H11C H 0.350233 0.870194 0.860698 0.100 Uiso 1 1 calc R U . . .
C2 C 0.2242(2) 0.89654(12) 0.68150(12) 0.0463(5) Uani 1 1 d . . . . .
C222 C 0.0725(2) 0.87550(14) 0.67491(15) 0.0638(6) Uani 1 1 d . . . . .
H22A H 0.023146 0.907483 0.633685 0.096 Uiso 1 1 calc R U . . .
H22B H 0.037479 0.889885 0.721753 0.096 Uiso 1 1 calc R U . . .
H22C H 0.059568 0.815648 0.665088 0.096 Uiso 1 1 calc R U . . .
C3 C 0.2928(2) 0.93566(11) 0.62485(11) 0.0453(5) Uani 1 1 d . . . . .
C333 C 0.2254(3) 0.96949(14) 0.54953(13) 0.0625(6) Uani 1 1 d . . . . .
H33A H 0.140544 0.939069 0.534290 0.094 Uiso 1 1 calc R U . . .
H33B H 0.287143 0.961993 0.511673 0.094 Uiso 1 1 calc R U . . .
H33C H 0.205459 1.029023 0.554465 0.094 Uiso 1 1 calc R U . . .
C4 C 0.4336(2) 0.94317(11) 0.65374(12) 0.0449(5) Uani 1 1 d . . . . .
C444 C 0.5422(2) 0.98603(14) 0.61405(14) 0.0640(6) Uani 1 1 d . . . . .
H44A H 0.631920 0.977260 0.642796 0.096 Uiso 1 1 calc R U . . .
H44B H 0.523049 1.046012 0.610049 0.096 Uiso 1 1 calc R U . . .
H44C H 0.541264 0.962291 0.563867 0.096 Uiso 1 1 calc R U . . .
C5 C 0.4529(2) 0.90903(12) 0.72819(12) 0.0462(5) Uani 1 1 d . . . . .
C555 C 0.5866(2) 0.90508(14) 0.78117(14) 0.0619(6) Uani 1 1 d . . . . .
H55A H 0.574341 0.931965 0.828708 0.093 Uiso 1 1 calc R U . . .
H55B H 0.658095 0.934155 0.758450 0.093 Uiso 1 1 calc R U . . .
H55C H 0.612816 0.846609 0.790265 0.093 Uiso 1 1 calc R U . . .
O1 O 0.61216(14) 0.65933(8) 0.74082(8) 0.0551(4) Uani 1 1 d . . . . .
C11 C 0.5644(2) 0.58756(14) 0.77827(14) 0.0598(6) Uani 1 1 d . . . . .
H11D H 0.625182 0.576695 0.825275 0.072 Uiso 1 1 calc R U . . .
H11E H 0.564966 0.537654 0.745874 0.072 Uiso 1 1 calc R U . . .
C12 C 0.4213(3) 0.60426(14) 0.79545(13) 0.0585(6) Uani 1 1 d . . . . .
H12A H 0.389621 0.557286 0.824515 0.070 Uiso 1 1 calc R U . . .
H12B H 0.419538 0.655868 0.825583 0.070 Uiso 1 1 calc R U . . .
O2 O 0.33345(15) 0.61345(9) 0.72579(8) 0.0566(4) Uani 1 1 d . . . . .
C21 C 0.1906(2) 0.60536(14) 0.73331(14) 0.0577(6) Uani 1 1 d . . . . .
H21A H 0.156765 0.657384 0.754222 0.069 Uiso 1 1 calc R U . . .
H21B H 0.176574 0.558730 0.767604 0.069 Uiso 1 1 calc R U . . .
C22 C 0.1146(2) 0.58867(14) 0.65688(15) 0.0633(6) Uani 1 1 d . . . . .
H22D H 0.150930 0.537702 0.635454 0.076 Uiso 1 1 calc R U . . .
H22E H 0.016920 0.579444 0.660896 0.076 Uiso 1 1 calc R U . . .
O3 O 0.12988(15) 0.65963(8) 0.60835(9) 0.0557(4) Uani 1 1 d . . . . .
C31 C 0.0622(3) 0.64846(16) 0.53380(15) 0.0718(7) Uani 1 1 d . . . . .
H31A H -0.037569 0.646843 0.534387 0.086 Uiso 1 1 calc R U . . .
H31B H 0.090688 0.594988 0.512985 0.086 Uiso 1 1 calc R U . . .
C32 C 0.0993(3) 0.72066(18) 0.48572(15) 0.0708(7) Uani 1 1 d . . . . .
H32A H 0.044256 0.718125 0.435896 0.085 Uiso 1 1 calc R U . . .
H32B H 0.080167 0.774376 0.509508 0.085 Uiso 1 1 calc R U . . .
O4 O 0.24220(17) 0.71519(10) 0.47772(9) 0.0625(4) Uani 1 1 d . . . . .
C41 C 0.2826(3) 0.77268(16) 0.42299(14) 0.0679(7) Uani 1 1 d . . . . .
H41A H 0.268497 0.830895 0.438828 0.082 Uiso 1 1 calc R U . . .
H41B H 0.226997 0.763396 0.374025 0.082 Uiso 1 1 calc R U . . .
C42 C 0.4323(3) 0.75826(15) 0.41608(14) 0.0681(7) Uani 1 1 d . . . . .
H42A H 0.447721 0.698764 0.404775 0.082 Uiso 1 1 calc R U . . .
H42B H 0.459616 0.792505 0.374733 0.082 Uiso 1 1 calc R U . . .
O5 O 0.51197(17) 0.78091(9) 0.48509(8) 0.0595(4) Uani 1 1 d . . . . .
C51 C 0.6558(3) 0.77571(17) 0.48109(16) 0.0715(7) Uani 1 1 d . . . . .
H51A H 0.682499 0.818593 0.446159 0.086 Uiso 1 1 calc R U . . .
H51B H 0.678376 0.720092 0.462076 0.086 Uiso 1 1 calc R U . . .
C52 C 0.7321(2) 0.78932(16) 0.55754(15) 0.0672(7) Uani 1 1 d . . . . .
H52A H 0.831213 0.790946 0.554629 0.081 Uiso 1 1 calc R U . . .
H52B H 0.704998 0.843223 0.578147 0.081 Uiso 1 1 calc R U . . .
O6 O 0.70089(15) 0.72203(9) 0.60498(9) 0.0588(4) Uani 1 1 d . . . . .
C61 C 0.7856(2) 0.72068(15) 0.67599(15) 0.0625(6) Uani 1 1 d . . . . .
H61A H 0.772378 0.772507 0.704159 0.075 Uiso 1 1 calc R U . . .
H61B H 0.882608 0.716927 0.668357 0.075 Uiso 1 1 calc R U . . .
C62 C 0.7459(2) 0.64540(15) 0.71923(14) 0.0604(6) Uani 1 1 d . . . . .
H62A H 0.745099 0.594721 0.687698 0.073 Uiso 1 1 calc R U . . .
H62B H 0.812792 0.636945 0.764325 0.073 Uiso 1 1 calc R U . . .
C72 C 0.5572(8) 0.4952(5) 0.5695(3) 0.121(3) Uiso 0.5 1 d G . P . .
H72A H 0.587947 0.541421 0.603985 0.146 Uiso 0.5 1 calc R U P . .
H72B H 0.585007 0.442320 0.595598 0.146 Uiso 0.5 1 calc R U P . .
C71 C 0.6252(5) 0.5012(4) 0.5087(4) 0.146(4) Uiso 0.5 1 d G . P . .
H71A H 0.712150 0.470050 0.516132 0.175 Uiso 0.5 1 calc R U P . .
H71B H 0.643260 0.560189 0.496660 0.175 Uiso 0.5 1 calc R U P . .
O7 O 0.5332(7) 0.4649(4) 0.4543(3) 0.150(2) Uiso 0.5 1 d G . P . .
C74 C 0.3906(6) 0.4926(4) 0.4658(4) 0.116(3) Uiso 0.5 1 d G . P . .
H74A H 0.320723 0.450949 0.446848 0.139 Uiso 0.5 1 calc R U P . .
H74B H 0.366967 0.547725 0.442813 0.139 Uiso 0.5 1 calc R U P . .
C73 C 0.4135(8) 0.4970(6) 0.5569(4) 0.150(3) Uiso 0.5 1 d G . P . .
H73A H 0.376601 0.549240 0.575778 0.180 Uiso 0.5 1 calc R U P . .
H73B H 0.372889 0.448347 0.579720 0.180 Uiso 0.5 1 calc R U P . .


_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
K1 O2 2.8472(14) . ?
K1 O5 2.9415(15) . ?
K1 O3 2.9563(15) . ?
K1 O4 2.9636(16) . ?
K1 O1 3.0058(15) . ?
K1 O6 3.0356(16) . ?
K1 C5 3.0574(19) . ?
K1 C1 3.0576(19) . ?
K1 C2 3.0812(19) . ?
K1 C4 3.0844(19) . ?
K1 C3 3.1034(19) . ?
C1 C2 1.397(3) . ?
C1 C5 1.404(3) . ?
C1 C111 1.503(3) . ?
C111 H11A 0.9600 . ?
C111 H11B 0.9600 . ?
C111 H11C 0.9600 . ?
C2 C3 1.410(3) . ?
C2 C222 1.499(3) . ?
C222 H22A 0.9600 . ?
C222 H22B 0.9600 . ?
C222 H22C 0.9600 . ?
C3 C4 1.401(3) . ?
C3 C333 1.502(3) . ?
C333 H33A 0.9600 . ?
C333 H33B 0.9600 . ?
C333 H33C 0.9600 . ?
C4 C5 1.409(3) . ?
C4 C444 1.497(3) . ?
C444 H44A 0.9600 . ?
C444 H44B 0.9600 . ?
C444 H44C 0.9600 . ?
C5 C555 1.500(3) . ?
C555 H55A 0.9600 . ?
C555 H55B 0.9600 . ?
C555 H55C 0.9600 . ?
O1 C11 1.414(2) . ?
O1 C62 1.415(2) . ?
C11 C12 1.482(3) . ?
C11 H11D 0.9700 . ?
C11 H11E 0.9700 . ?
C12 O2 1.411(3) . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
O2 C21 1.415(2) . ?
C21 C22 1.476(3) . ?
C21 H21A 0.9700 . ?
C21 H21B 0.9700 . ?
C22 O3 1.424(3) . ?
C22 H22D 0.9700 . ?
C22 H22E 0.9700 . ?
O3 C31 1.405(3) . ?
C31 C32 1.487(3) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C32 O4 1.414(3) . ?
C32 H32A 0.9700 . ?
C32 H32B 0.9700 . ?
O4 C41 1.413(3) . ?
C41 C42 1.490(4) . ?
C41 H41A 0.9700 . ?
C41 H41B 0.9700 . ?
C42 O5 1.403(3) . ?
C42 H42A 0.9700 . ?
C42 H42B 0.9700 . ?
O5 C51 1.409(3) . ?
C51 C52 1.470(4) . ?
C51 H51A 0.9700 . ?
C51 H51B 0.9700 . ?
C52 O6 1.404(3) . ?
C52 H52A 0.9700 . ?
C52 H52B 0.9700 . ?
O6 C61 1.409(3) . ?
C61 C62 1.483(3) . ?
C61 H61A 0.9700 . ?
C61 H61B 0.9700 . ?
C62 H62A 0.9700 . ?
C62 H62B 0.9700 . ?
C72 C71 1.3320 . ?
C72 C73 1.3834 . ?
C72 H72A 0.9700 . ?
C72 H72B 0.9700 . ?
C71 O7 1.3512 . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
O7 C74 1.4885 . ?
C74 C73 1.5976 . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?

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 K1 O5 141.34(4) . . ?
O2 K1 O3 57.01(4) . . ?
O5 K1 O3 112.91(5) . . ?
O2 K1 O4 105.93(5) . . ?
O5 K1 O4 56.63(5) . . ?
O3 K1 O4 56.72(4) . . ?
O2 K1 O1 56.60(4) . . ?
O5 K1 O1 110.37(4) . . ?
O3 K1 O1 112.51(4) . . ?
O4 K1 O1 137.59(4) . . ?
O2 K1 O6 106.07(4) . . ?
O5 K1 O6 55.31(5) . . ?
O3 K1 O6 140.23(4) . . ?
O4 K1 O6 103.89(5) . . ?
O1 K1 O6 55.78(4) . . ?
O2 K1 C5 107.99(5) . . ?
O5 K1 C5 107.51(5) . . ?
O3 K1 C5 122.94(5) . . ?
O4 K1 C5 133.79(5) . . ?
O1 K1 C5 87.85(5) . . ?
O6 K1 C5 95.88(5) . . ?
O2 K1 C1 90.88(5) . . ?
O5 K1 C1 127.70(5) . . ?
O3 K1 C1 96.69(5) . . ?
O4 K1 C1 125.50(6) . . ?
O1 K1 C1 95.09(5) . . ?
O6 K1 C1 120.83(5) . . ?
C5 K1 C1 26.55(5) . . ?
O2 K1 C2 101.98(5) . . ?
O5 K1 C2 114.21(5) . . ?
O3 K1 C2 83.01(5) . . ?
O4 K1 C2 99.29(5) . . ?
O1 K1 C2 121.14(5) . . ?
O6 K1 C2 136.64(5) . . ?
C5 K1 C2 43.50(5) . . ?
C1 K1 C2 26.31(5) . . ?
O2 K1 C4 133.14(5) . . ?
O5 K1 C4 84.73(5) . . ?
O3 K1 C4 124.22(5) . . ?
O4 K1 C4 109.57(5) . . ?
O1 K1 C4 108.76(5) . . ?
O6 K1 C4 94.12(5) . . ?
C5 K1 C4 26.53(5) . . ?
C1 K1 C4 43.32(5) . . ?
C2 K1 C4 43.22(5) . . ?
O2 K1 C3 128.34(5) . . ?
O5 K1 C3 88.63(5) . . ?
O3 K1 C3 98.92(5) . . ?
O4 K1 C3 90.65(5) . . ?
O1 K1 C3 131.26(5) . . ?
O6 K1 C3 116.98(5) . . ?
C5 K1 C3 43.42(5) . . ?
C1 K1 C3 43.24(5) . . ?
C2 K1 C3 26.36(5) . . ?
C4 K1 C3 26.17(5) . . ?
C2 C1 C5 108.59(18) . . ?
C2 C1 C111 125.3(2) . . ?
C5 C1 C111 126.1(2) . . ?
C2 C1 K1 77.79(11) . . ?
C5 C1 K1 76.72(11) . . ?
C111 C1 K1 114.25(13) . . ?
C1 C111 H11A 109.5 . . ?
C1 C111 H11B 109.5 . . ?
H11A C111 H11B 109.5 . . ?
C1 C111 H11C 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
C1 C2 C3 107.93(18) . . ?
C1 C2 C222 126.04(19) . . ?
C3 C2 C222 126.0(2) . . ?
C1 C2 K1 75.90(11) . . ?
C3 C2 K1 77.70(11) . . ?
C222 C2 K1 112.81(12) . . ?
C2 C222 H22A 109.5 . . ?
C2 C222 H22B 109.5 . . ?
H22A C222 H22B 109.5 . . ?
C2 C222 H22C 109.5 . . ?
H22A C222 H22C 109.5 . . ?
H22B C222 H22C 109.5 . . ?
C4 C3 C2 107.74(18) . . ?
C4 C3 C333 125.92(19) . . ?
C2 C3 C333 126.2(2) . . ?
C4 C3 K1 76.16(10) . . ?
C2 C3 K1 75.94(11) . . ?
C333 C3 K1 117.66(12) . . ?
C3 C333 H33A 109.5 . . ?
C3 C333 H33B 109.5 . . ?
H33A C333 H33B 109.5 . . ?
C3 C333 H33C 109.5 . . ?
H33A C333 H33C 109.5 . . ?
H33B C333 H33C 109.5 . . ?
C3 C4 C5 108.36(17) . . ?
C3 C4 C444 125.4(2) . . ?
C5 C4 C444 126.1(2) . . ?
C3 C4 K1 77.67(10) . . ?
C5 C4 K1 75.67(10) . . ?
C444 C4 K1 116.53(12) . . ?
C4 C444 H44A 109.5 . . ?
C4 C444 H44B 109.5 . . ?
H44A C444 H44B 109.5 . . ?
C4 C444 H44C 109.5 . . ?
H44A C444 H44C 109.5 . . ?
H44B C444 H44C 109.5 . . ?
C1 C5 C4 107.37(18) . . ?
C1 C5 C555 125.8(2) . . ?
C4 C5 C555 126.78(19) . . ?
C1 C5 K1 76.73(11) . . ?
C4 C5 K1 77.81(11) . . ?
C555 C5 K1 112.92(12) . . ?
C5 C555 H55A 109.5 . . ?
C5 C555 H55B 109.5 . . ?
H55A C555 H55B 109.5 . . ?
C5 C555 H55C 109.5 . . ?
H55A C555 H55C 109.5 . . ?
H55B C555 H55C 109.5 . . ?
C11 O1 C62 111.71(16) . . ?
C11 O1 K1 116.13(12) . . ?
C62 O1 K1 118.13(13) . . ?
O1 C11 C12 109.08(17) . . ?
O1 C11 H11D 109.9 . . ?
C12 C11 H11D 109.9 . . ?
O1 C11 H11E 109.9 . . ?
C12 C11 H11E 109.9 . . ?
H11D C11 H11E 108.3 . . ?
O2 C12 C11 108.48(18) . . ?
O2 C12 H12A 110.0 . . ?
C11 C12 H12A 110.0 . . ?
O2 C12 H12B 110.0 . . ?
C11 C12 H12B 110.0 . . ?
H12A C12 H12B 108.4 . . ?
C12 O2 C21 113.50(17) . . ?
C12 O2 K1 115.95(12) . . ?
C21 O2 K1 115.02(12) . . ?
O2 C21 C22 108.13(18) . . ?
O2 C21 H21A 110.1 . . ?
C22 C21 H21A 110.1 . . ?
O2 C21 H21B 110.1 . . ?
C22 C21 H21B 110.1 . . ?
H21A C21 H21B 108.4 . . ?
O3 C22 C21 109.45(17) . . ?
O3 C22 H22D 109.8 . . ?
C21 C22 H22D 109.8 . . ?
O3 C22 H22E 109.8 . . ?
C21 C22 H22E 109.8 . . ?
H22D C22 H22E 108.2 . . ?
C31 O3 C22 113.21(17) . . ?
C31 O3 K1 118.66(13) . . ?
C22 O3 K1 116.98(12) . . ?
O3 C31 C32 108.75(19) . . ?
O3 C31 H31A 109.9 . . ?
C32 C31 H31A 109.9 . . ?
O3 C31 H31B 109.9 . . ?
C32 C31 H31B 109.9 . . ?
H31A C31 H31B 108.3 . . ?
O4 C32 C31 108.8(2) . . ?
O4 C32 H32A 109.9 . . ?
C31 C32 H32A 109.9 . . ?
O4 C32 H32B 109.9 . . ?
C31 C32 H32B 109.9 . . ?
H32A C32 H32B 108.3 . . ?
C41 O4 C32 113.02(19) . . ?
C41 O4 K1 110.34(13) . . ?
C32 O4 K1 107.39(13) . . ?
O4 C41 C42 108.5(2) . . ?
O4 C41 H41A 110.0 . . ?
C42 C41 H41A 110.0 . . ?
O4 C41 H41B 110.0 . . ?
C42 C41 H41B 110.0 . . ?
H41A C41 H41B 108.4 . . ?
O5 C42 C41 108.98(19) . . ?
O5 C42 H42A 109.9 . . ?
C41 C42 H42A 109.9 . . ?
O5 C42 H42B 109.9 . . ?
C41 C42 H42B 109.9 . . ?
H42A C42 H42B 108.3 . . ?
C42 O5 C51 112.42(18) . . ?
C42 O5 K1 119.18(13) . . ?
C51 O5 K1 120.76(14) . . ?
O5 C51 C52 109.38(19) . . ?
O5 C51 H51A 109.8 . . ?
C52 C51 H51A 109.8 . . ?
O5 C51 H51B 109.8 . . ?
C52 C51 H51B 109.8 . . ?
H51A C51 H51B 108.2 . . ?
O6 C52 C51 108.5(2) . . ?
O6 C52 H52A 110.0 . . ?
C51 C52 H52A 110.0 . . ?
O6 C52 H52B 110.0 . . ?
C51 C52 H52B 110.0 . . ?
H52A C52 H52B 108.4 . . ?
C52 O6 C61 113.35(18) . . ?
C52 O6 K1 105.37(13) . . ?
C61 O6 K1 109.65(12) . . ?
O6 C61 C62 108.04(19) . . ?
O6 C61 H61A 110.1 . . ?
C62 C61 H61A 110.1 . . ?
O6 C61 H61B 110.1 . . ?
C62 C61 H61B 110.1 . . ?
H61A C61 H61B 108.4 . . ?
O1 C62 C61 108.83(18) . . ?
O1 C62 H62A 109.9 . . ?
C61 C62 H62A 109.9 . . ?
O1 C62 H62B 109.9 . . ?
C61 C62 H62B 109.9 . . ?
H62A C62 H62B 108.3 . . ?
C71 C72 C73 117.5 . . ?
C71 C72 H72A 107.9 . . ?
C73 C72 H72A 107.9 . . ?
C71 C72 H72B 107.9 . . ?
C73 C72 H72B 107.9 . . ?
H72A C72 H72B 107.2 . . ?
C72 C71 O7 101.1 . . ?
C72 C71 H71A 111.6 . . ?
O7 C71 H71A 111.6 . . ?
C72 C71 H71B 111.6 . . ?
O7 C71 H71B 111.6 . . ?
H71A C71 H71B 109.4 . . ?
C71 O7 C74 108.7 . . ?
O7 C74 C73 97.9 . . ?
O7 C74 H74A 112.2 . . ?
C73 C74 H74A 112.2 . . ?
O7 C74 H74B 112.2 . . ?
C73 C74 H74B 112.2 . . ?
H74A C74 H74B 109.8 . . ?
C72 C73 C74 99.7 . . ?
C72 C73 H73A 111.8 . . ?
C74 C73 H73A 111.8 . . ?
C72 C73 H73B 111.8 . . ?
C74 C73 H73B 111.8 . . ?
H73A C73 H73B 109.6 . . ?

_refine_diff_density_max         0.466
_refine_diff_density_min         -0.417
_refine_diff_density_rms         0.045

####################################################################### 
# 
# 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_shelxl
_database_code_depnum_ccdc_archive 'CCDC 1990376'
loop_
_audit_author_name
_audit_author_address
'Roger E. Cramer and Yasuhiro Ohki'
;Nagoya University and University of Hawaii
Japan
;
_audit_update_record             
;
2020-03-13 deposited with the CCDC.	2020-06-09 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_shelxl              
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         19 Note
RESPONSE: This alert appears due to blinds of the beamstop or the 2D detection system  
;
# Added during the CSD deposition process: Friday 13 March 2020 01:27 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H78 K Mo2 O8'
_chemical_formula_weight         1002.07

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 '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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   10.038(2)
_cell_length_b                   13.927(3)
_cell_length_c                   18.546(4)
_cell_angle_alpha                99.992(4)
_cell_angle_beta                 105.254(4)
_cell_angle_gamma                94.410(4)
_cell_volume                     2442.9(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    6102
_cell_measurement_theta_min      3.20
_cell_measurement_theta_max      27.50

_exptl_crystal_description       prism
_exptl_crystal_colour            ?
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.362
_exptl_crystal_F_000             1054
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.647
_shelx_estimated_absorpt_T_min   0.882
_shelx_estimated_absorpt_T_max   0.882
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.629
_exptl_absorpt_correction_T_max  0.879
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.814
_diffrn_reflns_number            77076
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_av_R_equivalents  0.0845
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.155
_diffrn_reflns_theta_max         27.639
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             11268
_reflns_number_gt                9003
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0820P)²+5.4440P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11268
_refine_ls_number_parameters     581
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0733
_refine_ls_R_factor_gt           0.0572
_refine_ls_wR_factor_ref         0.1620
_refine_ls_wR_factor_gt          0.1499
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.034
_refine_ls_shift/su_mean         0.001

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
Mo1 Mo 1.09645(3) 0.71285(2) 0.27897(2) 0.02780(11) Uani 1 1 d . . . . .
Mo2 Mo 0.90669(3) 0.73000(2) 0.15196(2) 0.02576(10) Uani 1 1 d . . . . .
K1 K 0.57503(11) 0.24027(7) 0.27927(6) 0.0386(2) Uani 1 1 d . . . . .
O1 O 0.6887(4) 0.4353(2) 0.32459(19) 0.0417(7) Uani 1 1 d . . . . .
O2 O 0.4141(4) 0.3856(2) 0.23212(19) 0.0415(7) Uani 1 1 d . . . . .
O3 O 0.3195(5) 0.1855(3) 0.1672(2) 0.0593(11) Uani 1 1 d . . . . .
O4 O 0.4559(5) 0.0455(3) 0.2406(2) 0.0610(11) Uani 1 1 d . . . . .
O5 O 0.7351(5) 0.0963(3) 0.3302(2) 0.0569(10) Uani 1 1 d . . . . .
O6 O 0.8228(4) 0.2968(3) 0.3998(2) 0.0454(8) Uani 1 1 d . . . . .
O7 O 0.7280(5) 0.2289(4) 0.1803(3) 0.0716(13) Uani 1 1 d . . . . .
O8A O 0.465(3) 0.2386(16) 0.3976(18) 0.104(7) Uani 0.61(4) 1 d . . P A 1
O8B O 0.405(3) 0.2346(18) 0.3680(15) 0.064(6) Uani 0.39(4) 1 d . . P A 2
C1 C 1.1130(4) 0.8166(3) 0.2075(2) 0.0288(8) Uani 1 1 d . . . . .
C2 C 1.2408(4) 0.7698(3) 0.2143(2) 0.0303(8) Uani 1 1 d . . . . .
C3 C 1.3211(4) 0.7889(3) 0.2911(3) 0.0324(9) Uani 1 1 d . . . . .
C4 C 1.2540(4) 0.8536(3) 0.3343(2) 0.0316(8) Uani 1 1 d . . . . .
C5 C 1.1311(4) 0.8748(3) 0.2830(2) 0.0298(8) Uani 1 1 d . . . . .
C6 C 1.2833(5) 0.7134(4) 0.1496(3) 0.0399(10) Uani 1 1 d . . . . .
H6A H 1.210617 0.709838 0.101743 0.048 Uiso 1 1 calc R U . . .
H6B H 1.370779 0.746666 0.146588 0.048 Uiso 1 1 calc R U . . .
H6C H 1.296407 0.646817 0.157982 0.048 Uiso 1 1 calc R U . . .
C7 C 1.4573(5) 0.7537(4) 0.3233(3) 0.0454(11) Uani 1 1 d . . . . .
H7A H 1.489076 0.778371 0.378589 0.054 Uiso 1 1 calc R U . . .
H7B H 1.445444 0.681618 0.312574 0.054 Uiso 1 1 calc R U . . .
H7C H 1.526461 0.777953 0.299815 0.054 Uiso 1 1 calc R U . . .
C8 C 1.3106(6) 0.8959(4) 0.4178(3) 0.0462(11) Uani 1 1 d . . . . .
H8A H 1.246107 0.938113 0.434489 0.055 Uiso 1 1 calc R U . . .
H8B H 1.321437 0.842490 0.446176 0.055 Uiso 1 1 calc R U . . .
H8C H 1.401350 0.934919 0.427553 0.055 Uiso 1 1 calc R U . . .
C9 C 1.0455(5) 0.9526(3) 0.3039(3) 0.0373(9) Uani 1 1 d . . . . .
H9A H 0.966803 0.953453 0.259690 0.045 Uiso 1 1 calc R U . . .
H9B H 1.010391 0.938462 0.346041 0.045 Uiso 1 1 calc R U . . .
H9C H 1.103059 1.016798 0.319732 0.045 Uiso 1 1 calc R U . . .
C10 C 1.0682(5) 0.6730(3) 0.3884(3) 0.0366(9) Uani 1 1 d . . . . .
H10 H 1.121035 0.707894 0.441219 0.044 Uiso 1 1 calc R U . . .
C11 C 0.9406(4) 0.6970(3) 0.3447(2) 0.0319(8) Uani 1 1 d . . . . .
C12 C 0.8936(4) 0.6254(3) 0.2746(2) 0.0323(9) Uani 1 1 d . . . . .
C13 C 0.9950(5) 0.5575(3) 0.2791(3) 0.0368(9) Uani 1 1 d . . . . .
C14 C 1.1026(5) 0.5876(4) 0.3479(3) 0.0386(10) Uani 1 1 d . . . . .
C15 C 0.8593(5) 0.7756(4) 0.3693(3) 0.0429(11) Uani 1 1 d . . . . .
H15A H 0.775609 0.775807 0.327690 0.051 Uiso 1 1 calc R U . . .
H15B H 0.832100 0.762962 0.414144 0.051 Uiso 1 1 calc R U . . .
H15C H 0.916749 0.839707 0.382180 0.051 Uiso 1 1 calc R U . . .
C16 C 0.7856(5) 0.6323(3) 0.2059(3) 0.0349(9) Uani 1 1 d . . . . .
H16A H 0.755(6) 0.564(5) 0.170(3) 0.056(16) Uiso 1 1 d . . . . .
H16B H 0.713(6) 0.666(4) 0.225(3) 0.050(15) Uiso 1 1 d . . . . .
C17 C 0.9827(6) 0.4654(4) 0.2212(3) 0.0491(12) Uani 1 1 d . . . . .
H17A H 0.898898 0.461445 0.178667 0.059 Uiso 1 1 calc R U . . .
H17B H 1.064888 0.466321 0.202080 0.059 Uiso 1 1 calc R U . . .
H17C H 0.976156 0.408169 0.244824 0.059 Uiso 1 1 calc R U . . .
C18 C 1.2228(6) 0.5343(4) 0.3764(3) 0.0536(13) Uani 1 1 d . . . . .
H18A H 1.222955 0.477444 0.337011 0.064 Uiso 1 1 calc R U . . .
H18B H 1.309861 0.578592 0.388382 0.064 Uiso 1 1 calc R U . . .
H18C H 1.214646 0.511901 0.422471 0.064 Uiso 1 1 calc R U . . .
C19 C 0.9232(5) 0.7083(3) 0.0353(2) 0.0351(9) Uani 1 1 d . . . . .
H19 H 1.009369 0.696063 0.019575 0.042 Uiso 1 1 calc R U . . .
C20 C 0.8754(5) 0.8016(3) 0.0496(2) 0.0346(9) Uani 1 1 d . . . . .
C21 C 0.7380(5) 0.7837(3) 0.0549(2) 0.0336(9) Uani 1 1 d . . . . .
C22 C 0.7009(4) 0.6831(3) 0.0479(2) 0.0321(8) Uani 1 1 d . . . . .
C23 C 0.8165(4) 0.6337(3) 0.0369(2) 0.0324(9) Uani 1 1 d . . . . .
C24 C 0.9488(6) 0.8999(4) 0.0499(3) 0.0475(12) Uani 1 1 d . . . . .
H24A H 1.042880 0.892347 0.045578 0.057 Uiso 1 1 calc R U . . .
H24B H 0.896749 0.926072 0.006575 0.057 Uiso 1 1 calc R U . . .
H24C H 0.954763 0.945434 0.097578 0.057 Uiso 1 1 calc R U . . .
C25 C 0.6439(6) 0.8610(4) 0.0628(3) 0.0477(12) Uani 1 1 d . . . . .
H25A H 0.694283 0.925678 0.066718 0.057 Uiso 1 1 calc R U . . .
H25B H 0.562423 0.847560 0.017927 0.057 Uiso 1 1 calc R U . . .
H25C H 0.613615 0.860198 0.108769 0.057 Uiso 1 1 calc R U . . .
C26 C 0.5642(5) 0.6337(4) 0.0473(3) 0.0427(11) Uani 1 1 d . . . . .
H26A H 0.567294 0.562651 0.041679 0.051 Uiso 1 1 calc R U . . .
H26B H 0.543614 0.659083 0.095364 0.051 Uiso 1 1 calc R U . . .
H26C H 0.491385 0.646580 0.004556 0.051 Uiso 1 1 calc R U . . .
C27 C 0.8148(6) 0.5251(3) 0.0166(3) 0.0446(11) Uani 1 1 d . . . . .
H27A H 0.906791 0.510383 0.012482 0.054 Uiso 1 1 calc R U . . .
H27B H 0.791571 0.494486 0.056215 0.054 Uiso 1 1 calc R U . . .
H27C H 0.744932 0.498954 -0.032435 0.054 Uiso 1 1 calc R U . . .
C28 C 0.5937(5) 0.5066(3) 0.3127(3) 0.0452(11) Uani 1 1 d . . . . .
H28A H 0.645583 0.571812 0.317340 0.054 Uiso 1 1 calc R U . . .
H28B H 0.542257 0.512067 0.351787 0.054 Uiso 1 1 calc R U . . .
C29 C 0.4953(6) 0.4753(4) 0.2360(3) 0.0470(12) Uani 1 1 d . . . . .
H29A H 0.433791 0.526439 0.225207 0.056 Uiso 1 1 calc R U . . .
H29B H 0.547204 0.466285 0.197210 0.056 Uiso 1 1 calc R U . . .
C30 C 0.3135(6) 0.3531(4) 0.1604(3) 0.0487(12) Uani 1 1 d . . . . .
H30A H 0.360142 0.342295 0.119288 0.058 Uiso 1 1 calc R U . . .
H30B H 0.250157 0.403293 0.150257 0.058 Uiso 1 1 calc R U . . .
C31 C 0.2332(7) 0.2595(5) 0.1621(3) 0.0635(17) Uani 1 1 d . . . . .
H31A H 0.194865 0.269044 0.206481 0.076 Uiso 1 1 calc R U . . .
H31B H 0.154312 0.239923 0.115170 0.076 Uiso 1 1 calc R U . . .
C32 C 0.2495(9) 0.0953(5) 0.1717(4) 0.085(3) Uani 1 1 d . . . . .
H32A H 0.166470 0.074567 0.127100 0.102 Uiso 1 1 calc R U . . .
H32B H 0.217991 0.104057 0.218438 0.102 Uiso 1 1 calc R U . . .
C33 C 0.3415(11) 0.0202(5) 0.1733(4) 0.096(3) Uani 1 1 d . . . . .
H33A H 0.289642 -0.043720 0.172063 0.115 Uiso 1 1 calc R U . . .
H33B H 0.376501 0.013571 0.127727 0.115 Uiso 1 1 calc R U . . .
C34 C 0.5548(9) -0.0231(4) 0.2479(5) 0.079(2) Uani 1 1 d . . . . .
H34A H 0.603858 -0.023103 0.208022 0.094 Uiso 1 1 calc R U . . .
H34B H 0.506444 -0.090127 0.241002 0.094 Uiso 1 1 calc R U . . .
C35 C 0.6560(8) 0.0045(4) 0.3239(5) 0.0693(19) Uani 1 1 d . . . . .
H35A H 0.606328 0.009676 0.363761 0.083 Uiso 1 1 calc R U . . .
H35B H 0.718707 -0.046602 0.331463 0.083 Uiso 1 1 calc R U . . .
C36 C 0.8349(7) 0.1297(5) 0.4020(4) 0.0582(15) Uani 1 1 d . . . . .
H36A H 0.899825 0.080272 0.411684 0.070 Uiso 1 1 calc R U . . .
H36B H 0.787422 0.137879 0.442793 0.070 Uiso 1 1 calc R U . . .
C37 C 0.9132(6) 0.2238(5) 0.4035(4) 0.0576(14) Uani 1 1 d . . . . .
H37A H 0.990895 0.242495 0.450989 0.069 Uiso 1 1 calc R U . . .
H37B H 0.952864 0.217619 0.359579 0.069 Uiso 1 1 calc R U . . .
C38 C 0.8925(6) 0.3899(4) 0.4004(4) 0.0562(14) Uani 1 1 d . . . . .
H38A H 0.932522 0.384954 0.356728 0.067 Uiso 1 1 calc R U . . .
H38B H 0.969581 0.410947 0.448054 0.067 Uiso 1 1 calc R U . . .
C39 C 0.7924(6) 0.4635(4) 0.3954(3) 0.0510(13) Uani 1 1 d . . . . .
H39A H 0.748993 0.466434 0.437804 0.061 Uiso 1 1 calc R U . . .
H39B H 0.841606 0.529398 0.399474 0.061 Uiso 1 1 calc R U . . .
C40 C 0.8177(11) 0.1628(6) 0.1637(5) 0.091(3) Uani 1 1 d . . . . .
H40A H 0.792394 0.098333 0.175498 0.109 Uiso 1 1 calc R U . . .
H40B H 0.915179 0.188028 0.193344 0.109 Uiso 1 1 calc R U . . .
C41 C 0.7999(13) 0.1537(6) 0.0800(5) 0.104(3) Uani 1 1 d . . . . .
H41A H 0.888262 0.142414 0.067664 0.125 Uiso 1 1 calc R U . . .
H41B H 0.727185 0.098708 0.050141 0.125 Uiso 1 1 calc R U . . .
C42 C 0.7586(9) 0.2466(7) 0.0637(4) 0.086(2) Uani 1 1 d . . . . .
H42A H 0.699877 0.238679 0.010512 0.103 Uiso 1 1 calc R U . . .
H42B H 0.840820 0.295598 0.072236 0.103 Uiso 1 1 calc R U . . .
C43 C 0.6790(8) 0.2758(6) 0.1184(4) 0.0731(19) Uani 1 1 d . . . . .
H43A H 0.693958 0.348056 0.136137 0.088 Uiso 1 1 calc R U . . .
H43B H 0.578199 0.254694 0.094297 0.088 Uiso 1 1 calc R U . . .
C44A C 0.438(3) 0.3220(19) 0.4387(16) 0.094(8) Uani 0.61(4) 1 d . . P A 1
H44A H 0.420209 0.372364 0.406823 0.113 Uiso 0.61(4) 1 calc R U P A 1
H44B H 0.518609 0.348889 0.483513 0.113 Uiso 0.61(4) 1 calc R U P A 1
C45A C 0.321(4) 0.299(2) 0.463(2) 0.111(11) Uani 0.61(4) 1 d . . P A 1
H45A H 0.237454 0.318590 0.429308 0.133 Uiso 0.61(4) 1 calc R U P A 1
H45B H 0.334182 0.334198 0.515706 0.133 Uiso 0.61(4) 1 calc R U P A 1
C46A C 0.303(2) 0.1818(13) 0.4574(9) 0.048(4) Uani 0.61(4) 1 d . . P A 1
H46A H 0.338587 0.164094 0.507843 0.058 Uiso 0.61(4) 1 calc R U P A 1
H46B H 0.205886 0.151203 0.433325 0.058 Uiso 0.61(4) 1 calc R U P A 1
C47A C 0.3944(19) 0.1566(17) 0.4074(12) 0.057(4) Uani 0.61(4) 1 d . . P A 1
H47A H 0.461773 0.114375 0.430192 0.068 Uiso 0.61(4) 1 calc R U P A 1
H47B H 0.336779 0.118938 0.357061 0.068 Uiso 0.61(4) 1 calc R U P A 1
C44B C 0.380(9) 0.318(3) 0.413(4) 0.15(3) Uani 0.39(4) 1 d . . P A 2
H44C H 0.312137 0.352122 0.379994 0.184 Uiso 0.39(4) 1 calc R U P A 2
H44D H 0.467582 0.364016 0.434843 0.184 Uiso 0.39(4) 1 calc R U P A 2
C45B C 0.323(3) 0.294(3) 0.4766(15) 0.045(6) Uani 0.39(4) 1 d . . P A 2
H45C H 0.395058 0.303968 0.526252 0.053 Uiso 0.39(4) 1 calc R U P A 2
H45D H 0.242261 0.328262 0.482024 0.053 Uiso 0.39(4) 1 calc R U P A 2
C46B C 0.289(5) 0.203(3) 0.442(3) 0.099(14) Uani 0.39(4) 1 d . . P A 2
H46C H 0.187436 0.192643 0.417306 0.118 Uiso 0.39(4) 1 calc R U P A 2
H46D H 0.305848 0.162262 0.481997 0.118 Uiso 0.39(4) 1 calc R U P A 2
C47B C 0.350(6) 0.167(3) 0.391(3) 0.111(16) Uani 0.39(4) 1 d . . P A 2
H47C H 0.421888 0.127927 0.413754 0.133 Uiso 0.39(4) 1 calc R U P A 2
H47D H 0.280468 0.123505 0.347670 0.133 Uiso 0.39(4) 1 calc R U P A 2
H2 H 0.828(5) 0.819(4) 0.187(3) 0.040(13) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 C1 2.148(4) . ?
Mo1 C5 2.241(4) . ?
Mo1 C11 2.242(4) . ?
Mo1 C12 2.266(4) . ?
Mo1 C10 2.275(4) . ?
Mo1 C2 2.288(4) . ?
Mo1 C4 2.317(4) . ?
Mo1 C13 2.321(4) . ?
Mo1 C14 2.330(4) . ?
Mo1 C3 2.354(4) . ?
Mo1 Mo2 2.6718(6) . ?
Mo2 C19 2.184(4) . ?
Mo2 C1 2.206(4) . ?
Mo2 C23 2.230(4) . ?
Mo2 C20 2.255(4) . ?
Mo2 C16 2.278(4) . ?
Mo2 C22 2.382(4) . ?
Mo2 C21 2.393(4) . ?
Mo2 H2 1.65(5) . ?
K1 O8B 2.67(3) . ?
K1 O7 2.678(4) . ?
K1 O8A 2.71(2) . ?
K1 O1 2.759(3) . ?
K1 O4 2.771(4) . ?
K1 O3 2.798(4) . ?
K1 O2 2.801(4) . ?
K1 O5 2.801(4) . ?
K1 O6 2.822(4) . ?
K1 C43 3.508(7) . ?
O1 C39 1.415(6) . ?
O1 C28 1.434(6) . ?
O2 C30 1.417(6) . ?
O2 C29 1.419(6) . ?
O3 C31 1.396(8) . ?
O3 C32 1.419(7) . ?
O4 C33 1.426(9) . ?
O4 C34 1.428(9) . ?
O5 C36 1.416(8) . ?
O5 C35 1.422(7) . ?
O6 C37 1.412(6) . ?
O6 C38 1.421(6) . ?
O7 C40 1.388(8) . ?
O7 C43 1.414(8) . ?
O8A C44A 1.36(3) . ?
O8A C47A 1.36(3) . ?
O8B C47B 1.25(5) . ?
O8B C44B 1.39(4) . ?
C1 C5 1.448(6) . ?
C1 C2 1.470(6) . ?
C2 C3 1.407(6) . ?
C2 C6 1.494(6) . ?
C3 C4 1.427(6) . ?
C3 C7 1.497(6) . ?
C4 C5 1.431(6) . ?
C4 C8 1.497(6) . ?
C5 C9 1.496(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
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 C14 1.410(7) . ?
C10 C11 1.423(6) . ?
C10 H10 1.0000 . ?
C11 C12 1.436(6) . ?
C11 C15 1.494(6) . ?
C12 C13 1.438(6) . ?
C12 C16 1.463(6) . ?
C13 C14 1.410(7) . ?
C13 C17 1.498(7) . ?
C14 C18 1.492(7) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 1.03(6) . ?
C16 H16B 1.01(6) . ?
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 C20 1.425(6) . ?
C19 C23 1.445(6) . ?
C19 H19 1.0000 . ?
C20 C21 1.414(6) . ?
C20 C24 1.504(6) . ?
C21 C22 1.396(6) . ?
C21 C25 1.498(7) . ?
C22 C23 1.435(6) . ?
C22 C26 1.484(6) . ?
C23 C27 1.492(6) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 C29 1.474(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C30 C31 1.489(8) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.446(13) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.471(11) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.469(9) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 C39 1.487(8) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 C41 1.497(11) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C41 C42 1.445(11) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 C43 1.471(10) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44A C45A 1.39(4) . ?
C44A H44A 0.9900 . ?
C44A H44B 0.9900 . ?
C45A C46A 1.61(4) . ?
C45A H45A 0.9900 . ?
C45A H45B 0.9900 . ?
C46A C47A 1.48(3) . ?
C46A H46A 0.9900 . ?
C46A H46B 0.9900 . ?
C47A H47A 0.9900 . ?
C47A H47B 0.9900 . ?
C44B C45B 1.52(5) . ?
C44B C46B 2.02(7) . ?
C44B H44C 0.9900 . ?
C44B H44D 0.9900 . ?
C45B C46B 1.30(6) . ?
C45B H45C 0.9900 . ?
C45B H45D 0.9900 . ?
C46B C47B 1.30(6) . ?
C46B H46C 0.9900 . ?
C46B H46D 0.9900 . ?
C47B H47C 0.9900 . ?
C47B H47D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 Mo1 C5 38.45(15) . . ?
C1 Mo1 C11 128.08(16) . . ?
C5 Mo1 C11 104.15(15) . . ?
C1 Mo1 C12 123.90(15) . . ?
C5 Mo1 C12 125.95(16) . . ?
C11 Mo1 C12 37.14(16) . . ?
C1 Mo1 C10 152.20(16) . . ?
C5 Mo1 C10 114.38(16) . . ?
C11 Mo1 C10 36.70(16) . . ?
C12 Mo1 C10 61.26(16) . . ?
C1 Mo1 C2 38.53(15) . . ?
C5 Mo1 C2 61.18(15) . . ?
C11 Mo1 C2 165.05(15) . . ?
C12 Mo1 C2 148.35(15) . . ?
C10 Mo1 C2 149.06(16) . . ?
C1 Mo1 C4 63.29(15) . . ?
C5 Mo1 C4 36.56(15) . . ?
C11 Mo1 C4 110.91(15) . . ?
C12 Mo1 C4 147.11(16) . . ?
C10 Mo1 C4 97.70(16) . . ?
C2 Mo1 C4 59.68(15) . . ?
C1 Mo1 C13 143.61(16) . . ?
C5 Mo1 C13 162.30(16) . . ?
C11 Mo1 C13 60.24(16) . . ?
C12 Mo1 C13 36.53(16) . . ?
C10 Mo1 C13 59.08(17) . . ?
C2 Mo1 C13 133.66(16) . . ?
C4 Mo1 C13 152.66(16) . . ?
C1 Mo1 C14 171.07(16) . . ?
C5 Mo1 C14 146.99(16) . . ?
C11 Mo1 C14 60.64(16) . . ?
C12 Mo1 C14 60.99(16) . . ?
C10 Mo1 C14 35.62(17) . . ?
C2 Mo1 C14 133.12(16) . . ?
C4 Mo1 C14 117.38(16) . . ?
C13 Mo1 C14 35.30(17) . . ?
C1 Mo1 C3 62.87(15) . . ?
C5 Mo1 C3 60.42(15) . . ?
C11 Mo1 C3 142.18(16) . . ?
C12 Mo1 C3 172.86(15) . . ?
C10 Mo1 C3 114.16(16) . . ?
C2 Mo1 C3 35.26(15) . . ?
C4 Mo1 C3 35.56(15) . . ?
C13 Mo1 C3 136.89(16) . . ?
C14 Mo1 C3 111.99(15) . . ?
C1 Mo1 Mo2 53.14(11) . . ?
C5 Mo1 Mo2 78.47(10) . . ?
C11 Mo1 Mo2 94.27(11) . . ?
C12 Mo1 Mo2 72.30(11) . . ?
C10 Mo1 Mo2 130.13(12) . . ?
C2 Mo1 Mo2 80.43(11) . . ?
C4 Mo1 Mo2 113.30(11) . . ?
C13 Mo1 Mo2 93.66(12) . . ?
C14 Mo1 Mo2 128.65(12) . . ?
C3 Mo1 Mo2 113.66(11) . . ?
C19 Mo2 C1 96.88(16) . . ?
C19 Mo2 C23 38.20(15) . . ?
C1 Mo2 C23 132.13(15) . . ?
C19 Mo2 C20 37.40(17) . . ?
C1 Mo2 C20 92.26(15) . . ?
C23 Mo2 C20 62.39(16) . . ?
C19 Mo2 C16 129.47(17) . . ?
C1 Mo2 C16 126.36(16) . . ?
C23 Mo2 C16 91.62(16) . . ?
C20 Mo2 C16 140.41(16) . . ?
C19 Mo2 C22 60.62(16) . . ?
C1 Mo2 C22 151.67(15) . . ?
C23 Mo2 C22 36.07(15) . . ?
C20 Mo2 C22 59.43(15) . . ?
C16 Mo2 C22 81.79(15) . . ?
C19 Mo2 C21 59.65(16) . . ?
C1 Mo2 C21 121.25(15) . . ?
C23 Mo2 C21 59.29(15) . . ?
C20 Mo2 C21 35.27(16) . . ?
C16 Mo2 C21 106.55(16) . . ?
C22 Mo2 C21 34.00(14) . . ?
C19 Mo2 Mo1 128.66(12) . . ?
C1 Mo2 Mo1 51.17(11) . . ?
C23 Mo2 Mo1 134.26(12) . . ?
C20 Mo2 Mo1 142.80(11) . . ?
C16 Mo2 Mo1 76.77(12) . . ?
C22 Mo2 Mo1 156.41(10) . . ?
C21 Mo2 Mo1 166.41(10) . . ?
C19 Mo2 H2 122.1(17) . . ?
C1 Mo2 H2 91.5(18) . . ?
C23 Mo2 H2 122.9(17) . . ?
C20 Mo2 H2 85.3(17) . . ?
C16 Mo2 H2 85.3(18) . . ?
C22 Mo2 H2 87.5(18) . . ?
C21 Mo2 H2 67.2(17) . . ?
Mo1 Mo2 H2 100.3(17) . . ?
O8B K1 O7 173.8(7) . . ?
O7 K1 O8A 168.3(8) . . ?
O8B K1 O1 100.1(6) . . ?
O7 K1 O1 85.56(14) . . ?
O8A K1 O1 95.3(5) . . ?
O8B K1 O4 76.9(6) . . ?
O7 K1 O4 97.40(15) . . ?
O8A K1 O4 81.6(5) . . ?
O1 K1 O4 176.95(12) . . ?
O8B K1 O3 80.3(7) . . ?
O7 K1 O3 94.92(15) . . ?
O8A K1 O3 94.7(7) . . ?
O1 K1 O3 120.01(12) . . ?
O4 K1 O3 60.57(13) . . ?
O8B K1 O2 81.3(5) . . ?
O7 K1 O2 99.70(13) . . ?
O8A K1 O2 90.8(7) . . ?
O1 K1 O2 60.43(10) . . ?
O4 K1 O2 119.49(13) . . ?
O3 K1 O2 60.44(11) . . ?
O8B K1 O5 97.4(5) . . ?
O7 K1 O5 81.64(13) . . ?
O8A K1 O5 87.8(7) . . ?
O1 K1 O5 119.19(12) . . ?
O4 K1 O5 60.80(14) . . ?
O3 K1 O5 120.18(13) . . ?
O2 K1 O5 178.52(11) . . ?
O8B K1 O6 95.9(7) . . ?
O7 K1 O6 88.93(14) . . ?
O8A K1 O6 81.5(7) . . ?
O1 K1 O6 60.12(10) . . ?
O4 K1 O6 119.07(12) . . ?
O3 K1 O6 176.15(12) . . ?
O2 K1 O6 118.83(10) . . ?
O5 K1 O6 60.45(12) . . ?
O8B K1 C43 157.2(6) . . ?
O7 K1 C43 21.53(15) . . ?
O8A K1 C43 169.6(7) . . ?
O1 K1 C43 79.49(16) . . ?
O4 K1 C43 103.52(17) . . ?
O3 K1 C43 80.33(16) . . ?
O2 K1 C43 78.75(14) . . ?
O5 K1 C43 102.64(14) . . ?
O6 K1 C43 103.35(15) . . ?
C39 O1 C28 112.1(4) . . ?
C39 O1 K1 117.5(3) . . ?
C28 O1 K1 116.6(3) . . ?
C30 O2 C29 112.2(4) . . ?
C30 O2 K1 113.5(3) . . ?
C29 O2 K1 113.1(3) . . ?
C31 O3 C32 112.5(6) . . ?
C31 O3 K1 114.3(3) . . ?
C32 O3 K1 112.6(4) . . ?
C33 O4 C34 115.0(6) . . ?
C33 O4 K1 115.6(3) . . ?
C34 O4 K1 113.9(4) . . ?
C36 O5 C35 113.5(5) . . ?
C36 O5 K1 113.9(3) . . ?
C35 O5 K1 114.1(4) . . ?
C37 O6 C38 111.8(4) . . ?
C37 O6 K1 113.0(3) . . ?
C38 O6 K1 113.1(3) . . ?
C40 O7 C43 110.5(5) . . ?
C40 O7 K1 131.7(4) . . ?
C43 O7 K1 114.4(4) . . ?
C44A O8A C47A 111.7(19) . . ?
C44A O8A K1 122.6(17) . . ?
C47A O8A K1 123.0(16) . . ?
C47B O8B C44B 102(3) . . ?
C47B O8B K1 134(3) . . ?
C44B O8B K1 123(2) . . ?
C5 C1 C2 104.4(3) . . ?
C5 C1 Mo1 74.2(2) . . ?
C2 C1 Mo1 75.9(2) . . ?
C5 C1 Mo2 116.0(3) . . ?
C2 C1 Mo2 120.7(3) . . ?
Mo1 C1 Mo2 75.69(13) . . ?
C3 C2 C1 109.8(4) . . ?
C3 C2 C6 124.5(4) . . ?
C1 C2 C6 125.7(4) . . ?
C3 C2 Mo1 74.9(2) . . ?
C1 C2 Mo1 65.6(2) . . ?
C6 C2 Mo1 127.7(3) . . ?
C2 C3 C4 107.9(4) . . ?
C2 C3 C7 127.4(4) . . ?
C4 C3 C7 124.6(4) . . ?
C2 C3 Mo1 69.8(2) . . ?
C4 C3 Mo1 70.8(2) . . ?
C7 C3 Mo1 127.5(3) . . ?
C3 C4 C5 108.1(4) . . ?
C3 C4 C8 124.6(4) . . ?
C5 C4 C8 127.2(4) . . ?
C3 C4 Mo1 73.6(2) . . ?
C5 C4 Mo1 68.8(2) . . ?
C8 C4 Mo1 126.3(3) . . ?
C4 C5 C1 109.2(4) . . ?
C4 C5 C9 124.2(4) . . ?
C1 C5 C9 126.3(4) . . ?
C4 C5 Mo1 74.6(2) . . ?
C1 C5 Mo1 67.3(2) . . ?
C9 C5 Mo1 129.0(3) . . ?
C2 C6 H6A 109.5 . . ?
C2 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C2 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C3 C7 H7A 109.5 . . ?
C3 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C3 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C5 C9 H9A 109.5 . . ?
C5 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C5 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C14 C10 C11 109.3(4) . . ?
C14 C10 Mo1 74.3(3) . . ?
C11 C10 Mo1 70.4(2) . . ?
C14 C10 H10 125.3 . . ?
C11 C10 H10 125.3 . . ?
Mo1 C10 H10 125.3 . . ?
C10 C11 C12 108.1(4) . . ?
C10 C11 C15 127.0(4) . . ?
C12 C11 C15 124.6(4) . . ?
C10 C11 Mo1 72.9(2) . . ?
C12 C11 Mo1 72.3(2) . . ?
C15 C11 Mo1 125.5(3) . . ?
C11 C12 C13 105.7(4) . . ?
C11 C12 C16 127.0(4) . . ?
C13 C12 C16 125.9(4) . . ?
C11 C12 Mo1 70.5(2) . . ?
C13 C12 Mo1 73.8(2) . . ?
C16 C12 Mo1 110.0(3) . . ?
C14 C13 C12 110.0(4) . . ?
C14 C13 C17 125.4(5) . . ?
C12 C13 C17 124.6(4) . . ?
C14 C13 Mo1 72.7(3) . . ?
C12 C13 Mo1 69.7(2) . . ?
C17 C13 Mo1 126.9(3) . . ?
C10 C14 C13 107.0(4) . . ?
C10 C14 C18 126.0(5) . . ?
C13 C14 C18 126.8(5) . . ?
C10 C14 Mo1 70.1(3) . . ?
C13 C14 Mo1 72.0(2) . . ?
C18 C14 Mo1 127.6(3) . . ?
C11 C15 H15A 109.5 . . ?
C11 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C11 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C16 Mo2 100.9(3) . . ?
C12 C16 H16A 110(3) . . ?
Mo2 C16 H16A 109(3) . . ?
C12 C16 H16B 105(3) . . ?
Mo2 C16 H16B 113(3) . . ?
H16A C16 H16B 118(5) . . ?
C13 C17 H17A 109.5 . . ?
C13 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C13 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C14 C18 H18A 109.5 . . ?
C14 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C14 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C23 108.1(4) . . ?
C20 C19 Mo2 74.0(2) . . ?
C23 C19 Mo2 72.6(2) . . ?
C20 C19 H19 125.7 . . ?
C23 C19 H19 125.7 . . ?
Mo2 C19 H19 125.7 . . ?
C21 C20 C19 107.1(4) . . ?
C21 C20 C24 125.6(4) . . ?
C19 C20 C24 126.9(4) . . ?
C21 C20 Mo2 77.7(3) . . ?
C19 C20 Mo2 68.6(2) . . ?
C24 C20 Mo2 124.5(3) . . ?
C22 C21 C20 110.0(4) . . ?
C22 C21 C25 125.2(4) . . ?
C20 C21 C25 124.8(4) . . ?
C22 C21 Mo2 72.6(2) . . ?
C20 C21 Mo2 67.0(2) . . ?
C25 C21 Mo2 129.3(3) . . ?
C21 C22 C23 108.0(4) . . ?
C21 C22 C26 126.9(4) . . ?
C23 C22 C26 125.0(4) . . ?
C21 C22 Mo2 73.4(2) . . ?
C23 C22 Mo2 66.2(2) . . ?
C26 C22 Mo2 128.3(3) . . ?
C22 C23 C19 106.7(4) . . ?
C22 C23 C27 125.7(4) . . ?
C19 C23 C27 126.7(4) . . ?
C22 C23 Mo2 77.7(2) . . ?
C19 C23 Mo2 69.2(2) . . ?
C27 C23 Mo2 126.9(3) . . ?
C20 C24 H24A 109.5 . . ?
C20 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C20 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C21 C25 H25A 109.5 . . ?
C21 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C21 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C22 C26 H26A 109.5 . . ?
C22 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C22 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27A 109.5 . . ?
C23 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C23 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
O1 C28 C29 108.8(4) . . ?
O1 C28 H28A 109.9 . . ?
C29 C28 H28A 109.9 . . ?
O1 C28 H28B 109.9 . . ?
C29 C28 H28B 109.9 . . ?
H28A C28 H28B 108.3 . . ?
O2 C29 C28 109.3(4) . . ?
O2 C29 H29A 109.8 . . ?
C28 C29 H29A 109.8 . . ?
O2 C29 H29B 109.8 . . ?
C28 C29 H29B 109.8 . . ?
H29A C29 H29B 108.3 . . ?
O2 C30 C31 108.2(4) . . ?
O2 C30 H30A 110.1 . . ?
C31 C30 H30A 110.1 . . ?
O2 C30 H30B 110.1 . . ?
C31 C30 H30B 110.1 . . ?
H30A C30 H30B 108.4 . . ?
O3 C31 C30 110.0(5) . . ?
O3 C31 H31A 109.7 . . ?
C30 C31 H31A 109.7 . . ?
O3 C31 H31B 109.7 . . ?
C30 C31 H31B 109.7 . . ?
H31A C31 H31B 108.2 . . ?
O3 C32 C33 110.2(7) . . ?
O3 C32 H32A 109.6 . . ?
C33 C32 H32A 109.6 . . ?
O3 C32 H32B 109.6 . . ?
C33 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
O4 C33 C32 110.1(6) . . ?
O4 C33 H33A 109.6 . . ?
C32 C33 H33A 109.6 . . ?
O4 C33 H33B 109.6 . . ?
C32 C33 H33B 109.6 . . ?
H33A C33 H33B 108.2 . . ?
O4 C34 C35 109.4(5) . . ?
O4 C34 H34A 109.8 . . ?
C35 C34 H34A 109.8 . . ?
O4 C34 H34B 109.8 . . ?
C35 C34 H34B 109.8 . . ?
H34A C34 H34B 108.3 . . ?
O5 C35 C34 109.3(5) . . ?
O5 C35 H35A 109.8 . . ?
C34 C35 H35A 109.8 . . ?
O5 C35 H35B 109.8 . . ?
C34 C35 H35B 109.8 . . ?
H35A C35 H35B 108.3 . . ?
O5 C36 C37 110.1(5) . . ?
O5 C36 H36A 109.6 . . ?
C37 C36 H36A 109.6 . . ?
O5 C36 H36B 109.6 . . ?
C37 C36 H36B 109.6 . . ?
H36A C36 H36B 108.1 . . ?
O6 C37 C36 109.1(5) . . ?
O6 C37 H37A 109.9 . . ?
C36 C37 H37A 109.9 . . ?
O6 C37 H37B 109.9 . . ?
C36 C37 H37B 109.9 . . ?
H37A C37 H37B 108.3 . . ?
O6 C38 C39 109.6(4) . . ?
O6 C38 H38A 109.8 . . ?
C39 C38 H38A 109.8 . . ?
O6 C38 H38B 109.8 . . ?
C39 C38 H38B 109.8 . . ?
H38A C38 H38B 108.2 . . ?
O1 C39 C38 108.6(4) . . ?
O1 C39 H39A 110.0 . . ?
C38 C39 H39A 110.0 . . ?
O1 C39 H39B 110.0 . . ?
C38 C39 H39B 110.0 . . ?
H39A C39 H39B 108.3 . . ?
O7 C40 C41 104.7(6) . . ?
O7 C40 H40A 110.8 . . ?
C41 C40 H40A 110.8 . . ?
O7 C40 H40B 110.8 . . ?
C41 C40 H40B 110.8 . . ?
H40A C40 H40B 108.9 . . ?
C42 C41 C40 104.8(6) . . ?
C42 C41 H41A 110.8 . . ?
C40 C41 H41A 110.8 . . ?
C42 C41 H41B 110.8 . . ?
C40 C41 H41B 110.8 . . ?
H41A C41 H41B 108.9 . . ?
C41 C42 C43 103.2(6) . . ?
C41 C42 H42A 111.1 . . ?
C43 C42 H42A 111.1 . . ?
C41 C42 H42B 111.1 . . ?
C43 C42 H42B 111.1 . . ?
H42A C42 H42B 109.1 . . ?
O7 C43 C42 106.6(6) . . ?
O7 C43 K1 44.0(3) . . ?
C42 C43 K1 149.4(5) . . ?
O7 C43 H43A 110.4 . . ?
C42 C43 H43A 110.4 . . ?
K1 C43 H43A 91.8 . . ?
O7 C43 H43B 110.4 . . ?
C42 C43 H43B 110.4 . . ?
K1 C43 H43B 80.2 . . ?
H43A C43 H43B 108.6 . . ?
O8A C44A C45A 109(2) . . ?
O8A C44A H44A 110.0 . . ?
C45A C44A H44A 110.0 . . ?
O8A C44A H44B 109.9 . . ?
C45A C44A H44B 110.0 . . ?
H44A C44A H44B 108.3 . . ?
C44A C45A C46A 107(3) . . ?
C44A C45A H45A 110.4 . . ?
C46A C45A H45A 110.4 . . ?
C44A C45A H45B 110.4 . . ?
C46A C45A H45B 110.4 . . ?
H45A C45A H45B 108.6 . . ?
C47A C46A C45A 97.7(19) . . ?
C47A C46A H46A 112.2 . . ?
C45A C46A H46A 112.2 . . ?
C47A C46A H46B 112.2 . . ?
C45A C46A H46B 112.2 . . ?
H46A C46A H46B 109.8 . . ?
O8A C47A C46A 111.6(19) . . ?
O8A C47A H47A 109.3 . . ?
C46A C47A H47A 109.3 . . ?
O8A C47A H47B 109.3 . . ?
C46A C47A H47B 109.3 . . ?
H47A C47A H47B 108.0 . . ?
O8B C44B C45B 112(3) . . ?
O8B C44B C46B 74(2) . . ?
C45B C44B C46B 40(2) . . ?
O8B C44B H44C 109.2 . . ?
C45B C44B H44C 109.2 . . ?
C46B C44B H44C 112.9 . . ?
O8B C44B H44D 109.3 . . ?
C45B C44B H44D 109.3 . . ?
C46B C44B H44D 135.3 . . ?
H44C C44B H44D 107.9 . . ?
C46B C45B C44B 91(4) . . ?
C46B C45B H45C 113.4 . . ?
C44B C45B H45C 113.4 . . ?
C46B C45B H45D 113.4 . . ?
C44B C45B H45D 113.5 . . ?
H45C C45B H45D 110.7 . . ?
C45B C46B C47B 119(4) . . ?
C45B C46B C44B 49(3) . . ?
C47B C46B C44B 73(3) . . ?
C45B C46B H46C 107.6 . . ?
C47B C46B H46C 107.6 . . ?
C44B C46B H46C 110.0 . . ?
C45B C46B H46D 107.6 . . ?
C47B C46B H46D 107.5 . . ?
C44B C46B H46D 140.9 . . ?
H46C C46B H46D 107.0 . . ?
O8B C47B C46B 111(3) . . ?
O8B C47B H47C 109.4 . . ?
C46B C47B H47C 109.4 . . ?
O8B C47B H47D 109.3 . . ?
C46B C47B H47D 109.3 . . ?
H47C C47B H47D 108.0 . . ?

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
C5 C1 C2 C3 7.2(4) . . . . ?
Mo1 C1 C2 C3 -62.1(3) . . . . ?
Mo2 C1 C2 C3 -125.6(3) . . . . ?
C5 C1 C2 C6 -170.7(4) . . . . ?
Mo1 C1 C2 C6 120.0(4) . . . . ?
Mo2 C1 C2 C6 56.5(5) . . . . ?
C5 C1 C2 Mo1 69.3(3) . . . . ?
Mo2 C1 C2 Mo1 -63.5(2) . . . . ?
C1 C2 C3 C4 -4.4(5) . . . . ?
C6 C2 C3 C4 173.5(4) . . . . ?
Mo1 C2 C3 C4 -60.9(3) . . . . ?
C1 C2 C3 C7 178.8(4) . . . . ?
C6 C2 C3 C7 -3.3(7) . . . . ?
Mo1 C2 C3 C7 122.4(4) . . . . ?
C1 C2 C3 Mo1 56.5(3) . . . . ?
C6 C2 C3 Mo1 -125.7(4) . . . . ?
C2 C3 C4 C5 -0.3(5) . . . . ?
C7 C3 C4 C5 176.6(4) . . . . ?
Mo1 C3 C4 C5 -60.5(3) . . . . ?
C2 C3 C4 C8 -176.5(4) . . . . ?
C7 C3 C4 C8 0.3(7) . . . . ?
Mo1 C3 C4 C8 123.2(4) . . . . ?
C2 C3 C4 Mo1 60.2(3) . . . . ?
C7 C3 C4 Mo1 -122.9(4) . . . . ?
C3 C4 C5 C1 4.9(5) . . . . ?
C8 C4 C5 C1 -179.0(4) . . . . ?
Mo1 C4 C5 C1 -58.7(3) . . . . ?
C3 C4 C5 C9 -169.4(4) . . . . ?
C8 C4 C5 C9 6.8(7) . . . . ?
Mo1 C4 C5 C9 127.0(4) . . . . ?
C3 C4 C5 Mo1 63.6(3) . . . . ?
C8 C4 C5 Mo1 -120.3(4) . . . . ?
C2 C1 C5 C4 -7.3(4) . . . . ?
Mo1 C1 C5 C4 63.3(3) . . . . ?
Mo2 C1 C5 C4 128.2(3) . . . . ?
C2 C1 C5 C9 166.9(4) . . . . ?
Mo1 C1 C5 C9 -122.6(4) . . . . ?
Mo2 C1 C5 C9 -57.7(5) . . . . ?
C2 C1 C5 Mo1 -70.5(3) . . . . ?
Mo2 C1 C5 Mo1 64.9(2) . . . . ?
C14 C10 C11 C12 -0.4(5) . . . . ?
Mo1 C10 C11 C12 64.3(3) . . . . ?
C14 C10 C11 C15 173.4(4) . . . . ?
Mo1 C10 C11 C15 -122.0(4) . . . . ?
C14 C10 C11 Mo1 -64.6(3) . . . . ?
C10 C11 C12 C13 1.4(4) . . . . ?
C15 C11 C12 C13 -172.6(4) . . . . ?
Mo1 C11 C12 C13 66.0(3) . . . . ?
C10 C11 C12 C16 -165.5(4) . . . . ?
C15 C11 C12 C16 20.5(7) . . . . ?
Mo1 C11 C12 C16 -100.8(4) . . . . ?
C10 C11 C12 Mo1 -64.7(3) . . . . ?
C15 C11 C12 Mo1 121.4(4) . . . . ?
C11 C12 C13 C14 -1.9(5) . . . . ?
C16 C12 C13 C14 165.1(4) . . . . ?
Mo1 C12 C13 C14 61.8(3) . . . . ?
C11 C12 C13 C17 174.8(4) . . . . ?
C16 C12 C13 C17 -18.2(7) . . . . ?
Mo1 C12 C13 C17 -121.4(4) . . . . ?
C11 C12 C13 Mo1 -63.8(3) . . . . ?
C16 C12 C13 Mo1 103.3(4) . . . . ?
C11 C10 C14 C13 -0.8(5) . . . . ?
Mo1 C10 C14 C13 -63.0(3) . . . . ?
C11 C10 C14 C18 -175.3(4) . . . . ?
Mo1 C10 C14 C18 122.6(5) . . . . ?
C11 C10 C14 Mo1 62.1(3) . . . . ?
C12 C13 C14 C10 1.7(5) . . . . ?
C17 C13 C14 C10 -175.0(4) . . . . ?
Mo1 C13 C14 C10 61.7(3) . . . . ?
C12 C13 C14 C18 176.1(4) . . . . ?
C17 C13 C14 C18 -0.5(7) . . . . ?
Mo1 C13 C14 C18 -123.9(5) . . . . ?
C12 C13 C14 Mo1 -60.0(3) . . . . ?
C17 C13 C14 Mo1 123.4(5) . . . . ?
C11 C12 C16 Mo2 80.3(4) . . . . ?
C13 C12 C16 Mo2 -84.1(4) . . . . ?
Mo1 C12 C16 Mo2 0.0(3) . . . . ?
C23 C19 C20 C21 -3.8(5) . . . . ?
Mo2 C19 C20 C21 -68.9(3) . . . . ?
C23 C19 C20 C24 -177.0(4) . . . . ?
Mo2 C19 C20 C24 117.8(4) . . . . ?
C23 C19 C20 Mo2 65.1(3) . . . . ?
C19 C20 C21 C22 2.7(5) . . . . ?
C24 C20 C21 C22 176.1(4) . . . . ?
Mo2 C20 C21 C22 -60.0(3) . . . . ?
C19 C20 C21 C25 -174.4(4) . . . . ?
C24 C20 C21 C25 -1.0(7) . . . . ?
Mo2 C20 C21 C25 122.9(4) . . . . ?
C19 C20 C21 Mo2 62.7(3) . . . . ?
C24 C20 C21 Mo2 -123.9(5) . . . . ?
C20 C21 C22 C23 -0.6(5) . . . . ?
C25 C21 C22 C23 176.5(4) . . . . ?
Mo2 C21 C22 C23 -57.3(3) . . . . ?
C20 C21 C22 C26 -177.5(4) . . . . ?
C25 C21 C22 C26 -0.4(7) . . . . ?
Mo2 C21 C22 C26 125.8(5) . . . . ?
C20 C21 C22 Mo2 56.7(3) . . . . ?
C25 C21 C22 Mo2 -126.2(5) . . . . ?
C21 C22 C23 C19 -1.7(5) . . . . ?
C26 C22 C23 C19 175.2(4) . . . . ?
Mo2 C22 C23 C19 -63.6(3) . . . . ?
C21 C22 C23 C27 -171.2(4) . . . . ?
C26 C22 C23 C27 5.7(7) . . . . ?
Mo2 C22 C23 C27 126.9(5) . . . . ?
C21 C22 C23 Mo2 61.9(3) . . . . ?
C26 C22 C23 Mo2 -121.2(4) . . . . ?
C20 C19 C23 C22 3.4(5) . . . . ?
Mo2 C19 C23 C22 69.4(3) . . . . ?
C20 C19 C23 C27 172.8(4) . . . . ?
Mo2 C19 C23 C27 -121.2(5) . . . . ?
C20 C19 C23 Mo2 -66.1(3) . . . . ?
C39 O1 C28 C29 176.2(4) . . . . ?
K1 O1 C28 C29 -44.2(5) . . . . ?
C30 O2 C29 C28 177.9(4) . . . . ?
K1 O2 C29 C28 -52.2(5) . . . . ?
O1 C28 C29 O2 64.1(5) . . . . ?
C29 O2 C30 C31 -179.5(5) . . . . ?
K1 O2 C30 C31 50.8(5) . . . . ?
C32 O3 C31 C30 178.0(5) . . . . ?
K1 O3 C31 C30 47.9(5) . . . . ?
O2 C30 C31 O3 -66.8(6) . . . . ?
C31 O3 C32 C33 177.3(5) . . . . ?
K1 O3 C32 C33 -51.8(7) . . . . ?
C34 O4 C33 C32 -179.3(6) . . . . ?
K1 O4 C33 C32 -43.3(8) . . . . ?
O3 C32 C33 O4 64.0(8) . . . . ?
C33 O4 C34 C35 -172.3(6) . . . . ?
K1 O4 C34 C35 50.9(6) . . . . ?
C36 O5 C35 C34 179.5(5) . . . . ?
K1 O5 C35 C34 46.6(6) . . . . ?
O4 C34 C35 O5 -65.6(7) . . . . ?
C35 O5 C36 C37 179.2(5) . . . . ?
K1 O5 C36 C37 -47.8(5) . . . . ?
C38 O6 C37 C36 -179.6(5) . . . . ?
K1 O6 C37 C36 -50.6(5) . . . . ?
O5 C36 C37 O6 67.0(6) . . . . ?
C37 O6 C38 C39 179.3(5) . . . . ?
K1 O6 C38 C39 50.3(5) . . . . ?
C28 O1 C39 C38 -175.6(4) . . . . ?
K1 O1 C39 C38 45.2(5) . . . . ?
O6 C38 C39 O1 -63.5(6) . . . . ?
C43 O7 C40 C41 -11.9(10) . . . . ?
K1 O7 C40 C41 145.5(6) . . . . ?
O7 C40 C41 C42 27.7(11) . . . . ?
C40 C41 C42 C43 -32.0(11) . . . . ?
C40 O7 C43 C42 -8.1(10) . . . . ?
K1 O7 C43 C42 -169.8(5) . . . . ?
C40 O7 C43 K1 161.7(8) . . . . ?
C41 C42 C43 O7 25.2(10) . . . . ?
C41 C42 C43 K1 11.1(16) . . . . ?
C47A O8A C44A C45A -15(3) . . . . ?
K1 O8A C44A C45A 147(3) . . . . ?
O8A C44A C45A C46A 20(3) . . . . ?
C44A C45A C46A C47A -17(3) . . . . ?
C44A O8A C47A C46A 2(3) . . . . ?
K1 O8A C47A C46A -159.3(15) . . . . ?
C45A C46A C47A O8A 9(3) . . . . ?
C47B O8B C44B C45B 10(7) . . . . ?
K1 O8B C44B C45B -160(4) . . . . ?
C47B O8B C44B C46B -2(4) . . . . ?
K1 O8B C44B C46B -172(2) . . . . ?
O8B C44B C45B C46B -18(6) . . . . ?
C44B C45B C46B C47B 21(6) . . . . ?
C44B O8B C47B C46B 3(6) . . . . ?
K1 O8B C47B C46B 171(3) . . . . ?
C45B C46B C47B O8B -19(6) . . . . ?
C44B C46B C47B O8B -2(4) . . . . ?

_refine_diff_density_max         2.577
_refine_diff_density_min         -1.447
_refine_diff_density_rms         0.128

####################################################################### 
# 
# 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_SEEMONO_b
_database_code_depnum_ccdc_archive 'CCDC 1990374'
loop_
_audit_author_name
_audit_author_address
'Roger E. Cramer and Yasuhiro Ohki'
;Nagoya University and University of Hawaii
Japan
;
_audit_update_record             
;
2020-03-13 deposited with the CCDC.	2020-06-09 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT910_SEEMONO_b           
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         11 Note
RESPONSE: This alert appears due to blinds of the beamstop or the 2D detection system  
;
# Added during the CSD deposition process: Friday 13 March 2020 01:26 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C40 H64 Mo2'
_chemical_formula_weight         736.79

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_H-M_alt        'C c'
_space_group_name_Hall           'C -2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   21.340(4)
_cell_length_b                   19.875(3)
_cell_length_c                   19.984(3)
_cell_angle_alpha                90
_cell_angle_beta                 119.218(3)
_cell_angle_gamma                90
_cell_volume                     7398(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    7623
_cell_measurement_theta_min      3.10
_cell_measurement_theta_max      27.50

_exptl_crystal_description       prism
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_F_000             3104
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.703
_shelx_estimated_absorpt_T_min   0.933
_shelx_estimated_absorpt_T_max   0.966
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9657
_exptl_absorpt_correction_T_max  0.9826
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 5.811
_diffrn_reflns_number            124897
_diffrn_reflns_av_unetI/netI     0.0602
_diffrn_reflns_av_R_equivalents  0.0920
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.072
_diffrn_reflns_theta_max         27.474
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.959
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.959
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.956
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             17091
_reflns_number_gt                13425
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.992
_reflns_Friedel_fraction_max     0.953
_reflns_Friedel_fraction_full    0.998

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

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0772P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 5693 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.05(2)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         17091
_refine_ls_number_parameters     794
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0707
_refine_ls_R_factor_gt           0.0504
_refine_ls_wR_factor_ref         0.1321
_refine_ls_wR_factor_gt          0.1225
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.033
_refine_ls_shift/su_mean         0.001

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
Mo1 Mo 0.49018(4) 0.37415(5) 0.36744(4) 0.0253(2) Uani 1 1 d . . . . .
C121 C 0.5152(10) 0.5424(6) 0.3969(8) 0.054(4) Uani 1 1 d . . . . .
H121 H 0.534577 0.579905 0.428214 0.065 Uiso 1 1 calc R U . . .
C122 C 0.4393(9) 0.5317(7) 0.3578(8) 0.056(4) Uani 1 1 d . . . . .
H122 H 0.407841 0.557407 0.366985 0.068 Uiso 1 1 calc R U . . .
C123 C 0.4158(8) 0.4778(6) 0.3032(8) 0.051(3) Uani 1 1 d . . . . .
H123 H 0.369573 0.461335 0.285504 0.061 Uiso 1 1 calc R U . . .
C124 C 0.4563(9) 0.4488(7) 0.2751(8) 0.055(4) Uani 1 1 d . . . . .
H124 H 0.435530 0.427943 0.227384 0.066 Uiso 1 1 calc R U . . .
C125 C 0.5335(9) 0.4524(7) 0.3240(9) 0.050(3) Uani 1 1 d . . . . .
H125 H 0.564554 0.426789 0.314073 0.060 Uiso 1 1 calc R U . . .
C126 C 0.5598(9) 0.4972(8) 0.3882(9) 0.062(4) Uani 1 1 d . . . . .
H126 H 0.608123 0.495797 0.424986 0.074 Uiso 1 1 calc R U . . .
C11 C 0.5622(5) 0.2848(4) 0.3794(5) 0.0277(17) Uani 1 1 d . . . . .
C12 C 0.5223(5) 0.2961(5) 0.3005(6) 0.027(2) Uani 1 1 d . . . . .
H12 H 0.541755 0.309149 0.269803 0.032 Uiso 1 1 calc R U . . .
C13 C 0.4461(5) 0.2846(5) 0.2726(6) 0.027(2) Uani 1 1 d . . . . .
C131 C 0.3921(5) 0.2836(4) 0.1855(5) 0.0312(18) Uani 1 1 d . . . . .
C14 C 0.4400(4) 0.2649(4) 0.3383(5) 0.0232(17) Uani 1 1 d . . . . .
C141 C 0.3794(5) 0.2332(4) 0.3498(5) 0.0321(18) Uani 1 1 d . . . . .
C15 C 0.5107(5) 0.2659(4) 0.4017(5) 0.0265(18) Uani 1 1 d . . . . .
H15 H 0.522056 0.255345 0.451673 0.032 Uiso 1 1 calc R U . . .
C111 C 0.6436(4) 0.2775(5) 0.4246(5) 0.0348(19) Uani 1 1 d . . . . .
C112 C 0.6811(6) 0.3272(7) 0.3993(7) 0.064(3) Uani 1 1 d . . . . .
H11A H 0.670580 0.372065 0.408583 0.096 Uiso 1 1 calc R U . . .
H11B H 0.664569 0.321425 0.345568 0.096 Uiso 1 1 calc R U . . .
H11C H 0.731940 0.319654 0.427677 0.096 Uiso 1 1 calc R U . . .
C113 C 0.6708(6) 0.2869(7) 0.5106(7) 0.051(3) Uani 1 1 d . . . . .
H11D H 0.659679 0.331607 0.519729 0.077 Uiso 1 1 calc R U . . .
H11E H 0.721805 0.280225 0.538344 0.077 Uiso 1 1 calc R U . . .
H11F H 0.647859 0.254765 0.527418 0.077 Uiso 1 1 calc R U . . .
C114 C 0.6615(6) 0.2050(6) 0.4109(7) 0.062(3) Uani 1 1 d . . . . .
H11G H 0.711229 0.195713 0.445459 0.092 Uiso 1 1 calc R U . . .
H11H H 0.652182 0.200773 0.359003 0.092 Uiso 1 1 calc R U . . .
H11I H 0.632187 0.173575 0.419818 0.092 Uiso 1 1 calc R U . . .
C132 C 0.3697(5) 0.2113(4) 0.1609(5) 0.0358(19) Uani 1 1 d . . . . .
H13A H 0.411615 0.183443 0.179549 0.054 Uiso 1 1 calc R U . . .
H13B H 0.343079 0.208927 0.105992 0.054 Uiso 1 1 calc R U . . .
H13C H 0.340096 0.195843 0.181747 0.054 Uiso 1 1 calc R U . . .
C133 C 0.4296(5) 0.3065(5) 0.1403(5) 0.0359(19) Uani 1 1 d . . . . .
H13D H 0.474013 0.282523 0.158307 0.054 Uiso 1 1 calc R U . . .
H13E H 0.439100 0.353903 0.147535 0.054 Uiso 1 1 calc R U . . .
H13F H 0.399062 0.297329 0.086722 0.054 Uiso 1 1 calc R U . . .
C134 C 0.3247(5) 0.3293(5) 0.1596(6) 0.043(2) Uani 1 1 d . . . . .
H13G H 0.305194 0.340512 0.106410 0.065 Uiso 1 1 calc R U . . .
H13H H 0.338311 0.369814 0.189641 0.065 Uiso 1 1 calc R U . . .
H13I H 0.289244 0.305793 0.166946 0.065 Uiso 1 1 calc R U . . .
C142 C 0.3907(5) 0.2503(5) 0.4308(5) 0.040(2) Uani 1 1 d . . . . .
H14A H 0.389882 0.298222 0.436257 0.060 Uiso 1 1 calc R U . . .
H14B H 0.436201 0.232946 0.469091 0.060 Uiso 1 1 calc R U . . .
H14C H 0.352978 0.230279 0.437138 0.060 Uiso 1 1 calc R U . . .
C143 C 0.3876(6) 0.1563(5) 0.3476(6) 0.046(2) Uani 1 1 d . . . . .
H14D H 0.361263 0.134617 0.369076 0.069 Uiso 1 1 calc R U . . .
H14E H 0.437438 0.144415 0.376871 0.069 Uiso 1 1 calc R U . . .
H14F H 0.369191 0.141925 0.295450 0.069 Uiso 1 1 calc R U . . .
C144 C 0.3040(5) 0.2534(6) 0.2923(6) 0.046(2) Uani 1 1 d . . . . .
H14G H 0.294839 0.242269 0.241618 0.069 Uiso 1 1 calc R U . . .
H14H H 0.298304 0.300934 0.295761 0.069 Uiso 1 1 calc R U . . .
H14I H 0.270616 0.229731 0.303077 0.069 Uiso 1 1 calc R U . . .
Mo2 Mo 0.49098(4) 0.46591(4) 0.45992(4) 0.0260(2) Uani 1 1 d . . . . .
C21 C 0.4669(5) 0.5498(5) 0.5269(5) 0.0280(19) Uani 1 1 d . . . . .
H21 H 0.450346 0.592125 0.505687 0.034 Uiso 1 1 calc R U . . .
C221 C 0.5420(5) 0.5329(5) 0.5762(6) 0.028(2) Uani 1 1 d . . . . .
C22 C 0.6014(4) 0.5880(4) 0.6057(5) 0.0315(18) Uani 1 1 d . . . . .
C23 C 0.5433(5) 0.4622(4) 0.5956(5) 0.0260(18) Uani 1 1 d . . . . .
C231 C 0.6023(5) 0.4150(5) 0.6537(5) 0.037(2) Uani 1 1 d . . . . .
C24 C 0.4702(5) 0.4411(5) 0.5575(5) 0.0264(18) Uani 1 1 d . . . . .
H24 H 0.455269 0.397701 0.559948 0.032 Uiso 1 1 calc R U . . .
C222 C 0.5676(5) 0.6569(4) 0.5700(6) 0.038(2) Uani 1 1 d . . . . .
H22A H 0.604943 0.689666 0.583821 0.057 Uiso 1 1 calc R U . . .
H22B H 0.536069 0.670891 0.588964 0.057 Uiso 1 1 calc R U . . .
H22C H 0.540852 0.652732 0.515249 0.057 Uiso 1 1 calc R U . . .
C223 C 0.6614(5) 0.5755(5) 0.5860(6) 0.044(2) Uani 1 1 d . . . . .
H22D H 0.641469 0.574622 0.531337 0.066 Uiso 1 1 calc R U . . .
H22E H 0.684086 0.533153 0.607173 0.066 Uiso 1 1 calc R U . . .
H22F H 0.696317 0.610931 0.607220 0.066 Uiso 1 1 calc R U . . .
C224 C 0.6318(5) 0.5958(5) 0.6920(5) 0.043(2) Uani 1 1 d . . . . .
H22G H 0.658715 0.556278 0.717616 0.064 Uiso 1 1 calc R U . . .
H22H H 0.593121 0.601583 0.703076 0.064 Uiso 1 1 calc R U . . .
H22I H 0.662702 0.634414 0.709646 0.064 Uiso 1 1 calc R U . . .
C232 C 0.5801(6) 0.3413(5) 0.6286(6) 0.046(2) Uani 1 1 d . . . . .
H23A H 0.565482 0.336705 0.575115 0.069 Uiso 1 1 calc R U . . .
H23B H 0.540853 0.329317 0.636929 0.069 Uiso 1 1 calc R U . . .
H23C H 0.620089 0.312122 0.658040 0.069 Uiso 1 1 calc R U . . .
C233 C 0.6030(6) 0.4246(6) 0.7312(5) 0.052(3) Uani 1 1 d . . . . .
H23D H 0.633068 0.390993 0.766961 0.078 Uiso 1 1 calc R U . . .
H23E H 0.554994 0.420305 0.723265 0.078 Uiso 1 1 calc R U . . .
H23F H 0.621256 0.468508 0.751356 0.078 Uiso 1 1 calc R U . . .
C234 C 0.6769(6) 0.4259(6) 0.6639(7) 0.045(3) Uani 1 1 d . . . . .
H23G H 0.708872 0.392086 0.697601 0.068 Uiso 1 1 calc R U . . .
H23H H 0.694088 0.469611 0.685521 0.068 Uiso 1 1 calc R U . . .
H23I H 0.674978 0.422830 0.614963 0.068 Uiso 1 1 calc R U . . .
C25 C 0.4230(5) 0.4942(5) 0.5156(5) 0.0267(17) Uani 1 1 d . . . . .
C251 C 0.3406(5) 0.4950(4) 0.4823(5) 0.0365(19) Uani 1 1 d . . . . .
C252 C 0.3047(6) 0.4332(7) 0.4319(9) 0.069(4) Uani 1 1 d . . . . .
H25A H 0.316885 0.393751 0.463577 0.103 Uiso 1 1 calc R U . . .
H25B H 0.321268 0.428040 0.395334 0.103 Uiso 1 1 calc R U . . .
H25C H 0.253581 0.439126 0.405354 0.103 Uiso 1 1 calc R U . . .
C253 C 0.3270(6) 0.4975(7) 0.5503(7) 0.058(3) Uani 1 1 d . . . . .
H25D H 0.276184 0.498800 0.532040 0.087 Uiso 1 1 calc R U . . .
H25E H 0.349013 0.536967 0.580278 0.087 Uiso 1 1 calc R U . . .
H25F H 0.347047 0.458146 0.581514 0.087 Uiso 1 1 calc R U . . .
C254 C 0.3075(6) 0.5598(7) 0.4352(7) 0.061(3) Uani 1 1 d . . . . .
H25G H 0.316808 0.561369 0.392866 0.092 Uiso 1 1 calc R U . . .
H25H H 0.328573 0.598409 0.467384 0.092 Uiso 1 1 calc R U . . .
H25I H 0.256623 0.559820 0.416311 0.092 Uiso 1 1 calc R U . . .
Mo3 Mo 0.48564(4) 0.03518(4) 0.69871(4) 0.0260(2) Uani 1 1 d . . . . .
C31 C 0.4604(6) -0.0470(5) 0.6054(5) 0.027(2) Uani 1 1 d . . . . .
H31 H 0.442177 -0.088879 0.608088 0.032 Uiso 1 1 calc R U . . .
C32 C 0.5356(5) -0.0333(5) 0.6352(5) 0.027(2) Uani 1 1 d . . . . .
C321 C 0.5934(5) -0.0901(4) 0.6663(5) 0.0316(18) Uani 1 1 d . . . . .
C33 C 0.5394(5) 0.0377(4) 0.6191(5) 0.0248(17) Uani 1 1 d . . . . .
C331 C 0.6003(5) 0.0837(4) 0.6245(5) 0.0344(19) Uani 1 1 d . . . . .
C34 C 0.4672(5) 0.0614(5) 0.5809(5) 0.0249(17) Uani 1 1 d . . . . .
H34 H 0.454318 0.105463 0.563965 0.030 Uiso 1 1 calc R U . . .
C35 C 0.4173(5) 0.0104(5) 0.5717(5) 0.0287(18) Uani 1 1 d . . . . .
C322 C 0.6531(5) -0.0796(5) 0.7492(5) 0.039(2) Uani 1 1 d . . . . .
H32A H 0.690208 -0.112426 0.761601 0.059 Uiso 1 1 calc R U . . .
H32B H 0.633678 -0.084626 0.783256 0.059 Uiso 1 1 calc R U . . .
H32C H 0.672839 -0.035274 0.754553 0.059 Uiso 1 1 calc R U . . .
C323 C 0.5571(5) -0.1574(4) 0.6629(5) 0.0373(19) Uani 1 1 d . . . . .
H32D H 0.522944 -0.167673 0.610589 0.056 Uiso 1 1 calc R U . . .
H32E H 0.532870 -0.154471 0.692548 0.056 Uiso 1 1 calc R U . . .
H32F H 0.592749 -0.192214 0.683384 0.056 Uiso 1 1 calc R U . . .
C324 C 0.6255(5) -0.0967(5) 0.6130(6) 0.045(2) Uani 1 1 d . . . . .
H32G H 0.658245 -0.133952 0.629115 0.068 Uiso 1 1 calc R U . . .
H32H H 0.650756 -0.056065 0.614987 0.068 Uiso 1 1 calc R U . . .
H32I H 0.587758 -0.104066 0.561477 0.068 Uiso 1 1 calc R U . . .
C332 C 0.6735(6) 0.0714(6) 0.6927(6) 0.046(3) Uani 1 1 d . . . . .
H33A H 0.669100 0.066883 0.738071 0.068 Uiso 1 1 calc R U . . .
H33B H 0.704480 0.108538 0.698632 0.068 Uiso 1 1 calc R U . . .
H33C H 0.693341 0.030783 0.684719 0.068 Uiso 1 1 calc R U . . .
C333 C 0.5805(6) 0.1582(4) 0.6289(6) 0.044(2) Uani 1 1 d . . . . .
H33D H 0.569621 0.163208 0.669873 0.066 Uiso 1 1 calc R U . . .
H33E H 0.539391 0.170660 0.581279 0.066 Uiso 1 1 calc R U . . .
H33F H 0.620296 0.186626 0.638144 0.066 Uiso 1 1 calc R U . . .
C334 C 0.6024(6) 0.0757(5) 0.5490(6) 0.050(3) Uani 1 1 d . . . . .
H33G H 0.636950 0.106340 0.548607 0.075 Uiso 1 1 calc R U . . .
H33H H 0.555788 0.085446 0.506577 0.075 Uiso 1 1 calc R U . . .
H33I H 0.615594 0.030404 0.544829 0.075 Uiso 1 1 calc R U . . .
C351 C 0.3356(5) 0.0102(4) 0.5199(5) 0.0338(18) Uani 1 1 d . . . . .
C352 C 0.3058(7) 0.0823(6) 0.5109(8) 0.051(3) Uani 1 1 d . . . . .
H35A H 0.316060 0.099317 0.560245 0.077 Uiso 1 1 calc R U . . .
H35B H 0.254762 0.081770 0.477446 0.077 Uiso 1 1 calc R U . . .
H35C H 0.327908 0.110760 0.489594 0.077 Uiso 1 1 calc R U . . .
C353 C 0.3198(6) -0.0140(6) 0.4402(6) 0.049(2) Uani 1 1 d . . . . .
H35D H 0.346993 0.012391 0.423139 0.074 Uiso 1 1 calc R U . . .
H35E H 0.269507 -0.008991 0.404797 0.074 Uiso 1 1 calc R U . . .
H35F H 0.333053 -0.060462 0.442985 0.074 Uiso 1 1 calc R U . . .
C354 C 0.2979(6) -0.0351(6) 0.5507(7) 0.052(3) Uani 1 1 d . . . . .
H35G H 0.314485 -0.080529 0.553981 0.078 Uiso 1 1 calc R U . . .
H35H H 0.246963 -0.033481 0.516775 0.078 Uiso 1 1 calc R U . . .
H35I H 0.308390 -0.019939 0.600707 0.078 Uiso 1 1 calc R U . . .
Mo4 Mo 0.48353(4) 0.12557(4) 0.79095(4) 0.0244(2) Uani 1 1 d . . . . .
C41 C 0.5542(4) 0.2143(4) 0.8561(5) 0.0234(16) Uani 1 1 d . . . . .
C42 C 0.6370(4) 0.2208(4) 0.8999(5) 0.0308(18) Uani 1 1 d . . . . .
C411 C 0.5064(5) 0.2343(4) 0.7793(5) 0.0231(16) Uani 1 1 d . . . . .
H411 H 0.520697 0.245486 0.743538 0.028 Uiso 1 1 calc R U . . .
C43 C 0.4338(5) 0.2350(4) 0.7642(5) 0.0246(17) Uani 1 1 d . . . . .
C431 C 0.3751(5) 0.2645(4) 0.6887(5) 0.0348(19) Uani 1 1 d . . . . .
C44 C 0.4365(6) 0.2160(5) 0.8353(6) 0.029(2) Uani 1 1 d . . . . .
C441 C 0.3781(5) 0.2155(4) 0.8617(5) 0.0306(17) Uani 1 1 d . . . . .
C45 C 0.5106(6) 0.2036(5) 0.8901(6) 0.029(2) Uani 1 1 d . . . . .
H45 H 0.527376 0.190320 0.940611 0.035 Uiso 1 1 calc R U . . .
C412 C 0.6677(5) 0.2083(6) 0.8464(6) 0.045(2) Uani 1 1 d . . . . .
H41A H 0.719132 0.207758 0.875509 0.067 Uiso 1 1 calc R U . . .
H41B H 0.652421 0.243535 0.808766 0.067 Uiso 1 1 calc R U . . .
H41C H 0.650760 0.165802 0.821111 0.067 Uiso 1 1 calc R U . . .
C413 C 0.6548(5) 0.2923(5) 0.9322(6) 0.048(2) Uani 1 1 d . . . . .
H41D H 0.638759 0.298400 0.969132 0.072 Uiso 1 1 calc R U . . .
H41E H 0.631006 0.324166 0.891301 0.072 Uiso 1 1 calc R U . . .
H41F H 0.705723 0.299244 0.956519 0.072 Uiso 1 1 calc R U . . .
C414 C 0.6707(5) 0.1700(5) 0.9643(6) 0.043(2) Uani 1 1 d . . . . .
H41G H 0.657461 0.125411 0.943641 0.064 Uiso 1 1 calc R U . . .
H41H H 0.654133 0.177876 1.000400 0.064 Uiso 1 1 calc R U . . .
H41I H 0.722031 0.174484 0.989556 0.064 Uiso 1 1 calc R U . . .
C432 C 0.3937(6) 0.2514(5) 0.6237(5) 0.043(2) Uani 1 1 d . . . . .
H43A H 0.399553 0.203952 0.619521 0.064 Uiso 1 1 calc R U . . .
H43B H 0.437512 0.274237 0.635334 0.064 Uiso 1 1 calc R U . . .
H43C H 0.355530 0.267912 0.575986 0.064 Uiso 1 1 calc R U . . .
C433 C 0.3736(6) 0.3410(5) 0.6975(6) 0.046(2) Uani 1 1 d . . . . .
H43D H 0.338718 0.360388 0.649596 0.070 Uiso 1 1 calc R U . . .
H43E H 0.420097 0.359326 0.712020 0.070 Uiso 1 1 calc R U . . .
H43F H 0.360847 0.351237 0.736269 0.070 Uiso 1 1 calc R U . . .
C434 C 0.3006(6) 0.2361(6) 0.6604(6) 0.043(3) Uani 1 1 d . . . . .
H43G H 0.301834 0.188118 0.655779 0.064 Uiso 1 1 calc R U . . .
H43H H 0.268338 0.255198 0.611329 0.064 Uiso 1 1 calc R U . . .
H43I H 0.284436 0.247029 0.696289 0.064 Uiso 1 1 calc R U . . .
C442 C 0.4121(5) 0.1973(5) 0.9466(5) 0.037(2) Uani 1 1 d . . . . .
H44A H 0.450133 0.228304 0.976252 0.055 Uiso 1 1 calc R U . . .
H44B H 0.431093 0.152422 0.954353 0.055 Uiso 1 1 calc R U . . .
H44C H 0.376341 0.199627 0.962495 0.055 Uiso 1 1 calc R U . . .
C443 C 0.3163(5) 0.1656(5) 0.8178(6) 0.042(2) Uani 1 1 d . . . . .
H44D H 0.278839 0.173869 0.830222 0.063 Uiso 1 1 calc R U . . .
H44E H 0.333690 0.120465 0.831992 0.063 Uiso 1 1 calc R U . . .
H44F H 0.297692 0.171426 0.763635 0.063 Uiso 1 1 calc R U . . .
C444 C 0.3483(6) 0.2857(5) 0.8545(6) 0.047(2) Uani 1 1 d . . . . .
H44G H 0.316312 0.286693 0.875472 0.070 Uiso 1 1 calc R U . . .
H44H H 0.322719 0.298426 0.801469 0.070 Uiso 1 1 calc R U . . .
H44I H 0.387103 0.316679 0.882184 0.070 Uiso 1 1 calc R U . . .
C341 C 0.4519(9) 0.0488(7) 0.8505(8) 0.050(4) Uani 1 1 d . . . . .
H341 H 0.431766 0.068154 0.878011 0.061 Uiso 1 1 calc R U . . .
C342 C 0.5270(8) 0.0455(7) 0.8802(7) 0.046(3) Uani 1 1 d . . . . .
H342 H 0.557863 0.070541 0.923075 0.056 Uiso 1 1 calc R U . . .
C343 C 0.5548(9) 0.0023(6) 0.8424(8) 0.055(4) Uani 1 1 d . . . . .
H343 H 0.602981 0.004951 0.855574 0.066 Uiso 1 1 calc R U . . .
C344 C 0.5098(8) -0.0435(6) 0.7863(7) 0.043(3) Uani 1 1 d . . . . .
H344 H 0.528966 -0.081087 0.775132 0.051 Uiso 1 1 calc R U . . .
C345 C 0.4344(7) -0.0319(6) 0.7463(8) 0.043(3) Uani 1 1 d . . . . .
H345 H 0.403506 -0.056890 0.703432 0.051 Uiso 1 1 calc R U . . .
C346 C 0.4088(8) 0.0212(6) 0.7766(8) 0.049(3) Uani 1 1 d . . . . .
H346 H 0.362524 0.037602 0.746445 0.059 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
Mo1 C125 2.194(13) . ?
Mo1 C124 2.197(13) . ?
Mo1 C15 2.236(8) . ?
Mo1 C11 2.283(8) . ?
Mo1 C12 2.359(10) . ?
Mo1 C14 2.365(9) . ?
Mo1 C13 2.429(10) . ?
Mo1 C123 2.534(12) . ?
Mo1 Mo2 2.5906(13) . ?
C121 C126 1.38(2) . ?
C121 C122 1.43(2) . ?
C121 Mo2 2.191(12) . ?
C121 H121 0.9300 . ?
C122 C123 1.434(19) . ?
C122 Mo2 2.212(12) . ?
C122 H122 0.9300 . ?
C123 C124 1.37(2) . ?
C123 H123 0.9300 . ?
C124 C125 1.45(2) . ?
C124 H124 0.9300 . ?
C125 C126 1.43(2) . ?
C125 H125 0.9300 . ?
C126 Mo2 2.579(14) . ?
C126 H126 0.9300 . ?
C11 C12 1.396(13) . ?
C11 C15 1.422(13) . ?
C11 C111 1.525(12) . ?
C12 C13 1.457(13) . ?
C12 H12 0.9300 . ?
C13 C14 1.434(13) . ?
C13 C131 1.550(13) . ?
C131 C132 1.518(12) . ?
C131 C133 1.540(12) . ?
C131 C134 1.561(12) . ?
C14 C15 1.420(12) . ?
C14 C141 1.552(12) . ?
C141 C144 1.506(13) . ?
C141 C143 1.541(12) . ?
C141 C142 1.555(12) . ?
C15 H15 0.9300 . ?
C111 C112 1.504(14) . ?
C111 C113 1.533(14) . ?
C111 C114 1.549(14) . ?
C112 H11A 0.9600 . ?
C112 H11B 0.9600 . ?
C112 H11C 0.9600 . ?
C113 H11D 0.9600 . ?
C113 H11E 0.9600 . ?
C113 H11F 0.9600 . ?
C114 H11G 0.9600 . ?
C114 H11H 0.9600 . ?
C114 H11I 0.9600 . ?
C132 H13A 0.9600 . ?
C132 H13B 0.9600 . ?
C132 H13C 0.9600 . ?
C133 H13D 0.9600 . ?
C133 H13E 0.9600 . ?
C133 H13F 0.9600 . ?
C134 H13G 0.9600 . ?
C134 H13H 0.9600 . ?
C134 H13I 0.9600 . ?
C142 H14A 0.9600 . ?
C142 H14B 0.9600 . ?
C142 H14C 0.9600 . ?
C143 H14D 0.9600 . ?
C143 H14E 0.9600 . ?
C143 H14F 0.9600 . ?
C144 H14G 0.9600 . ?
C144 H14H 0.9600 . ?
C144 H14I 0.9600 . ?
Mo2 C24 2.255(8) . ?
Mo2 C25 2.287(8) . ?
Mo2 C21 2.347(9) . ?
Mo2 C23 2.377(9) . ?
Mo2 C221 2.426(9) . ?
C21 C25 1.395(13) . ?
C21 C221 1.453(13) . ?
C21 H21 0.9300 . ?
C221 C23 1.454(13) . ?
C221 C22 1.556(12) . ?
C22 C224 1.525(12) . ?
C22 C223 1.533(13) . ?
C22 C222 1.549(13) . ?
C23 C24 1.424(13) . ?
C23 C231 1.544(12) . ?
C231 C234 1.520(16) . ?
C231 C232 1.546(13) . ?
C231 C233 1.554(12) . ?
C24 C25 1.415(13) . ?
C24 H24 0.9300 . ?
C222 H22A 0.9600 . ?
C222 H22B 0.9600 . ?
C222 H22C 0.9600 . ?
C223 H22D 0.9600 . ?
C223 H22E 0.9600 . ?
C223 H22F 0.9600 . ?
C224 H22G 0.9600 . ?
C224 H22H 0.9600 . ?
C224 H22I 0.9600 . ?
C232 H23A 0.9600 . ?
C232 H23B 0.9600 . ?
C232 H23C 0.9600 . ?
C233 H23D 0.9600 . ?
C233 H23E 0.9600 . ?
C233 H23F 0.9600 . ?
C234 H23G 0.9600 . ?
C234 H23H 0.9600 . ?
C234 H23I 0.9600 . ?
C25 C251 1.546(12) . ?
C251 C253 1.524(14) . ?
C251 C252 1.535(15) . ?
C251 C254 1.547(15) . ?
C252 H25A 0.9600 . ?
C252 H25B 0.9600 . ?
C252 H25C 0.9600 . ?
C253 H25D 0.9600 . ?
C253 H25E 0.9600 . ?
C253 H25F 0.9600 . ?
C254 H25G 0.9600 . ?
C254 H25H 0.9600 . ?
C254 H25I 0.9600 . ?
Mo3 C345 2.212(11) . ?
Mo3 C344 2.211(12) . ?
Mo3 C34 2.250(8) . ?
Mo3 C35 2.280(9) . ?
Mo3 C31 2.336(8) . ?
Mo3 C33 2.373(9) . ?
Mo3 C32 2.434(9) . ?
Mo3 Mo4 2.5901(13) . ?
Mo3 C343 2.591(14) . ?
C31 C35 1.414(13) . ?
C31 C32 1.441(13) . ?
C31 H31 0.9300 . ?
C32 C33 1.459(12) . ?
C32 C321 1.559(12) . ?
C321 C324 1.527(13) . ?
C321 C323 1.530(12) . ?
C321 C322 1.533(12) . ?
C33 C34 1.425(12) . ?
C33 C331 1.549(12) . ?
C331 C332 1.509(15) . ?
C331 C334 1.538(12) . ?
C331 C333 1.552(13) . ?
C34 C35 1.415(13) . ?
C34 H34 0.9300 . ?
C35 C351 1.534(13) . ?
C322 H32A 0.9600 . ?
C322 H32B 0.9600 . ?
C322 H32C 0.9600 . ?
C323 H32D 0.9600 . ?
C323 H32E 0.9600 . ?
C323 H32F 0.9600 . ?
C324 H32G 0.9600 . ?
C324 H32H 0.9600 . ?
C324 H32I 0.9600 . ?
C332 H33A 0.9600 . ?
C332 H33B 0.9600 . ?
C332 H33C 0.9600 . ?
C333 H33D 0.9600 . ?
C333 H33E 0.9600 . ?
C333 H33F 0.9600 . ?
C334 H33G 0.9600 . ?
C334 H33H 0.9600 . ?
C334 H33I 0.9600 . ?
C351 C354 1.525(14) . ?
C351 C353 1.534(13) . ?
C351 C352 1.542(15) . ?
C352 H35A 0.9600 . ?
C352 H35B 0.9600 . ?
C352 H35C 0.9600 . ?
C353 H35D 0.9600 . ?
C353 H35E 0.9600 . ?
C353 H35F 0.9600 . ?
C354 H35G 0.9600 . ?
C354 H35H 0.9600 . ?
C354 H35I 0.9600 . ?
Mo4 C342 2.227(12) . ?
Mo4 C341 2.232(12) . ?
Mo4 C411 2.252(8) . ?
Mo4 C41 2.272(8) . ?
Mo4 C45 2.354(9) . ?
Mo4 C43 2.364(9) . ?
Mo4 C44 2.429(10) . ?
Mo4 C346 2.546(12) . ?
C41 C45 1.411(12) . ?
C41 C411 1.423(12) . ?
C41 C42 1.546(11) . ?
C42 C414 1.513(13) . ?
C42 C412 1.522(12) . ?
C42 C413 1.530(12) . ?
C411 C43 1.428(13) . ?
C411 H411 0.9300 . ?
C43 C44 1.445(13) . ?
C43 C431 1.531(12) . ?
C431 C434 1.513(14) . ?
C431 C433 1.534(13) . ?
C431 C432 1.554(12) . ?
C44 C45 1.439(15) . ?
C44 C441 1.570(13) . ?
C441 C444 1.512(13) . ?
C441 C442 1.528(12) . ?
C441 C443 1.537(12) . ?
C45 H45 0.9300 . ?
C412 H41A 0.9600 . ?
C412 H41B 0.9600 . ?
C412 H41C 0.9600 . ?
C413 H41D 0.9600 . ?
C413 H41E 0.9600 . ?
C413 H41F 0.9600 . ?
C414 H41G 0.9600 . ?
C414 H41H 0.9600 . ?
C414 H41I 0.9600 . ?
C432 H43A 0.9600 . ?
C432 H43B 0.9600 . ?
C432 H43C 0.9600 . ?
C433 H43D 0.9600 . ?
C433 H43E 0.9600 . ?
C433 H43F 0.9600 . ?
C434 H43G 0.9600 . ?
C434 H43H 0.9600 . ?
C434 H43I 0.9600 . ?
C442 H44A 0.9600 . ?
C442 H44B 0.9600 . ?
C442 H44C 0.9600 . ?
C443 H44D 0.9600 . ?
C443 H44E 0.9600 . ?
C443 H44F 0.9600 . ?
C444 H44G 0.9600 . ?
C444 H44H 0.9600 . ?
C444 H44I 0.9600 . ?
C341 C342 1.41(2) . ?
C341 C346 1.41(2) . ?
C341 H341 0.9300 . ?
C342 C343 1.449(19) . ?
C342 H342 0.9300 . ?
C343 C344 1.398(18) . ?
C343 H343 0.9300 . ?
C344 C345 1.422(19) . ?
C344 H344 0.9300 . ?
C345 C346 1.449(17) . ?
C345 H345 0.9300 . ?
C346 H346 0.9300 . ?

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
C125 Mo1 C124 38.6(6) . . ?
C125 Mo1 C15 138.2(5) . . ?
C124 Mo1 C15 147.3(4) . . ?
C125 Mo1 C11 101.6(5) . . ?
C124 Mo1 C11 122.8(5) . . ?
C15 Mo1 C11 36.7(3) . . ?
C125 Mo1 C12 86.9(5) . . ?
C124 Mo1 C12 92.0(5) . . ?
C15 Mo1 C12 58.1(3) . . ?
C11 Mo1 C12 35.0(3) . . ?
C125 Mo1 C14 141.4(4) . . ?
C124 Mo1 C14 119.3(5) . . ?
C15 Mo1 C14 35.8(3) . . ?
C11 Mo1 C14 60.8(3) . . ?
C12 Mo1 C14 58.6(3) . . ?
C125 Mo1 C13 106.8(4) . . ?
C124 Mo1 C13 89.8(4) . . ?
C15 Mo1 C13 58.5(3) . . ?
C11 Mo1 C13 59.8(3) . . ?
C12 Mo1 C13 35.4(3) . . ?
C14 Mo1 C13 34.8(3) . . ?
C125 Mo1 C123 60.3(5) . . ?
C124 Mo1 C123 32.6(5) . . ?
C15 Mo1 C123 156.7(4) . . ?
C11 Mo1 C123 155.2(4) . . ?
C12 Mo1 C123 122.1(4) . . ?
C14 Mo1 C123 121.7(4) . . ?
C13 Mo1 C123 107.0(4) . . ?
C125 Mo1 Mo2 85.8(4) . . ?
C124 Mo1 Mo2 90.5(4) . . ?
C15 Mo1 Mo2 121.8(2) . . ?
C11 Mo1 Mo2 134.7(2) . . ?
C12 Mo1 Mo2 164.9(3) . . ?
C14 Mo1 Mo2 131.8(2) . . ?
C13 Mo1 Mo2 159.6(2) . . ?
C123 Mo1 Mo2 64.8(3) . . ?
C126 C121 C122 120.1(13) . . ?
C126 C121 Mo2 89.5(8) . . ?
C122 C121 Mo2 71.8(7) . . ?
C126 C121 H121 120.0 . . ?
C122 C121 H121 120.0 . . ?
Mo2 C121 H121 108.7 . . ?
C121 C122 C123 114.1(12) . . ?
C121 C122 Mo2 70.2(7) . . ?
C123 C122 Mo2 95.3(8) . . ?
C121 C122 H122 122.9 . . ?
C123 C122 H122 122.9 . . ?
Mo2 C122 H122 103.0 . . ?
C124 C123 C122 124.9(15) . . ?
C124 C123 Mo1 60.0(7) . . ?
C122 C123 Mo1 108.8(8) . . ?
C124 C123 H123 117.6 . . ?
C122 C123 H123 117.6 . . ?
Mo1 C123 H123 101.1 . . ?
C123 C124 C125 116.2(13) . . ?
C123 C124 Mo1 87.4(8) . . ?
C125 C124 Mo1 70.6(7) . . ?
C123 C124 H124 121.9 . . ?
C125 C124 H124 121.9 . . ?
Mo1 C124 H124 110.9 . . ?
C126 C125 C124 116.9(13) . . ?
C126 C125 Mo1 98.2(8) . . ?
C124 C125 Mo1 70.8(7) . . ?
C126 C125 H125 121.5 . . ?
C124 C125 H125 121.5 . . ?
Mo1 C125 H125 100.3 . . ?
C121 C126 C125 121.7(15) . . ?
C121 C126 Mo2 58.2(7) . . ?
C125 C126 Mo2 105.5(9) . . ?
C121 C126 H126 119.2 . . ?
C125 C126 H126 119.2 . . ?
Mo2 C126 H126 105.4 . . ?
C12 C11 C15 105.0(8) . . ?
C12 C11 C111 125.1(8) . . ?
C15 C11 C111 128.3(8) . . ?
C12 C11 Mo1 75.5(5) . . ?
C15 C11 Mo1 69.9(5) . . ?
C111 C11 Mo1 130.6(6) . . ?
C11 C12 C13 110.9(8) . . ?
C11 C12 Mo1 69.6(5) . . ?
C13 C12 Mo1 75.0(6) . . ?
C11 C12 H12 124.5 . . ?
C13 C12 H12 124.5 . . ?
Mo1 C12 H12 122.5 . . ?
C14 C13 C12 106.0(8) . . ?
C14 C13 C131 132.4(8) . . ?
C12 C13 C131 120.6(8) . . ?
C14 C13 Mo1 70.1(5) . . ?
C12 C13 Mo1 69.6(5) . . ?
C131 C13 Mo1 132.7(6) . . ?
C132 C131 C133 105.2(7) . . ?
C132 C131 C13 108.7(7) . . ?
C133 C131 C13 110.0(7) . . ?
C132 C131 C134 110.5(7) . . ?
C133 C131 C134 107.0(7) . . ?
C13 C131 C134 115.0(7) . . ?
C15 C14 C13 106.3(7) . . ?
C15 C14 C141 118.2(8) . . ?
C13 C14 C141 134.4(8) . . ?
C15 C14 Mo1 67.1(5) . . ?
C13 C14 Mo1 75.1(5) . . ?
C141 C14 Mo1 130.3(5) . . ?
C144 C141 C143 109.7(8) . . ?
C144 C141 C14 115.9(8) . . ?
C143 C141 C14 106.6(7) . . ?
C144 C141 C142 107.4(7) . . ?
C143 C141 C142 106.5(8) . . ?
C14 C141 C142 110.4(7) . . ?
C14 C15 C11 111.8(8) . . ?
C14 C15 Mo1 77.0(5) . . ?
C11 C15 Mo1 73.5(5) . . ?
C14 C15 H15 124.1 . . ?
C11 C15 H15 124.1 . . ?
Mo1 C15 H15 117.0 . . ?
C112 C111 C11 112.2(8) . . ?
C112 C111 C113 108.9(9) . . ?
C11 C111 C113 110.6(7) . . ?
C112 C111 C114 109.5(9) . . ?
C11 C111 C114 107.0(8) . . ?
C113 C111 C114 108.7(9) . . ?
C111 C112 H11A 109.5 . . ?
C111 C112 H11B 109.5 . . ?
H11A C112 H11B 109.5 . . ?
C111 C112 H11C 109.5 . . ?
H11A C112 H11C 109.5 . . ?
H11B C112 H11C 109.5 . . ?
C111 C113 H11D 109.5 . . ?
C111 C113 H11E 109.5 . . ?
H11D C113 H11E 109.5 . . ?
C111 C113 H11F 109.5 . . ?
H11D C113 H11F 109.5 . . ?
H11E C113 H11F 109.5 . . ?
C111 C114 H11G 109.5 . . ?
C111 C114 H11H 109.5 . . ?
H11G C114 H11H 109.5 . . ?
C111 C114 H11I 109.5 . . ?
H11G C114 H11I 109.5 . . ?
H11H C114 H11I 109.5 . . ?
C131 C132 H13A 109.5 . . ?
C131 C132 H13B 109.5 . . ?
H13A C132 H13B 109.5 . . ?
C131 C132 H13C 109.5 . . ?
H13A C132 H13C 109.5 . . ?
H13B C132 H13C 109.5 . . ?
C131 C133 H13D 109.5 . . ?
C131 C133 H13E 109.5 . . ?
H13D C133 H13E 109.5 . . ?
C131 C133 H13F 109.5 . . ?
H13D C133 H13F 109.5 . . ?
H13E C133 H13F 109.5 . . ?
C131 C134 H13G 109.5 . . ?
C131 C134 H13H 109.5 . . ?
H13G C134 H13H 109.5 . . ?
C131 C134 H13I 109.5 . . ?
H13G C134 H13I 109.5 . . ?
H13H C134 H13I 109.5 . . ?
C141 C142 H14A 109.5 . . ?
C141 C142 H14B 109.5 . . ?
H14A C142 H14B 109.5 . . ?
C141 C142 H14C 109.5 . . ?
H14A C142 H14C 109.5 . . ?
H14B C142 H14C 109.5 . . ?
C141 C143 H14D 109.5 . . ?
C141 C143 H14E 109.5 . . ?
H14D C143 H14E 109.5 . . ?
C141 C143 H14F 109.5 . . ?
H14D C143 H14F 109.5 . . ?
H14E C143 H14F 109.5 . . ?
C141 C144 H14G 109.5 . . ?
C141 C144 H14H 109.5 . . ?
H14G C144 H14H 109.5 . . ?
C141 C144 H14I 109.5 . . ?
H14G C144 H14I 109.5 . . ?
H14H C144 H14I 109.5 . . ?
C121 Mo2 C122 37.9(6) . . ?
C121 Mo2 C24 148.2(4) . . ?
C122 Mo2 C24 135.0(5) . . ?
C121 Mo2 C25 119.5(5) . . ?
C122 Mo2 C25 98.9(4) . . ?
C24 Mo2 C25 36.3(3) . . ?
C121 Mo2 C21 90.8(4) . . ?
C122 Mo2 C21 87.5(4) . . ?
C24 Mo2 C21 58.1(3) . . ?
C25 Mo2 C21 35.0(3) . . ?
C121 Mo2 C23 124.5(4) . . ?
C122 Mo2 C23 144.7(4) . . ?
C24 Mo2 C23 35.7(3) . . ?
C25 Mo2 C23 60.6(3) . . ?
C21 Mo2 C23 58.9(3) . . ?
C121 Mo2 C221 92.8(4) . . ?
C122 Mo2 C221 110.4(5) . . ?
C24 Mo2 C221 58.5(3) . . ?
C25 Mo2 C221 59.6(3) . . ?
C21 Mo2 C221 35.4(3) . . ?
C23 Mo2 C221 35.2(3) . . ?
C121 Mo2 C126 32.3(5) . . ?
C122 Mo2 C126 60.5(5) . . ?
C24 Mo2 C126 159.8(4) . . ?
C25 Mo2 C126 151.6(4) . . ?
C21 Mo2 C126 119.2(4) . . ?
C23 Mo2 C126 124.3(4) . . ?
C221 Mo2 C126 106.8(4) . . ?
C121 Mo2 Mo1 90.0(3) . . ?
C122 Mo2 Mo1 86.1(4) . . ?
C24 Mo2 Mo1 121.9(2) . . ?
C25 Mo2 Mo1 137.3(2) . . ?
C21 Mo2 Mo1 168.5(3) . . ?
C23 Mo2 Mo1 128.9(2) . . ?
C221 Mo2 Mo1 155.9(2) . . ?
C126 Mo2 Mo1 65.2(3) . . ?
C25 C21 C221 110.9(8) . . ?
C25 C21 Mo2 70.2(5) . . ?
C221 C21 Mo2 75.3(5) . . ?
C25 C21 H21 124.5 . . ?
C221 C21 H21 124.5 . . ?
Mo2 C21 H21 121.6 . . ?
C21 C221 C23 106.0(8) . . ?
C21 C221 C22 121.2(9) . . ?
C23 C221 C22 132.3(9) . . ?
C21 C221 Mo2 69.3(5) . . ?
C23 C221 Mo2 70.5(5) . . ?
C22 C221 Mo2 130.6(6) . . ?
C224 C22 C223 111.0(8) . . ?
C224 C22 C222 106.0(7) . . ?
C223 C22 C222 106.5(7) . . ?
C224 C22 C221 108.6(7) . . ?
C223 C22 C221 114.6(7) . . ?
C222 C22 C221 109.7(7) . . ?
C24 C23 C221 105.5(8) . . ?
C24 C23 C231 120.1(8) . . ?
C221 C23 C231 133.6(9) . . ?
C24 C23 Mo2 67.5(5) . . ?
C221 C23 Mo2 74.3(5) . . ?
C231 C23 Mo2 129.3(6) . . ?
C234 C231 C23 115.5(8) . . ?
C234 C231 C232 108.2(8) . . ?
C23 C231 C232 108.8(8) . . ?
C234 C231 C233 110.5(9) . . ?
C23 C231 C233 106.4(7) . . ?
C232 C231 C233 107.0(8) . . ?
C25 C24 C23 112.0(8) . . ?
C25 C24 Mo2 73.1(5) . . ?
C23 C24 Mo2 76.8(5) . . ?
C25 C24 H24 124.0 . . ?
C23 C24 H24 124.0 . . ?
Mo2 C24 H24 117.7 . . ?
C22 C222 H22A 109.5 . . ?
C22 C222 H22B 109.5 . . ?
H22A C222 H22B 109.5 . . ?
C22 C222 H22C 109.5 . . ?
H22A C222 H22C 109.5 . . ?
H22B C222 H22C 109.5 . . ?
C22 C223 H22D 109.5 . . ?
C22 C223 H22E 109.5 . . ?
H22D C223 H22E 109.5 . . ?
C22 C223 H22F 109.5 . . ?
H22D C223 H22F 109.5 . . ?
H22E C223 H22F 109.5 . . ?
C22 C224 H22G 109.5 . . ?
C22 C224 H22H 109.5 . . ?
H22G C224 H22H 109.5 . . ?
C22 C224 H22I 109.5 . . ?
H22G C224 H22I 109.5 . . ?
H22H C224 H22I 109.5 . . ?
C231 C232 H23A 109.5 . . ?
C231 C232 H23B 109.5 . . ?
H23A C232 H23B 109.5 . . ?
C231 C232 H23C 109.5 . . ?
H23A C232 H23C 109.5 . . ?
H23B C232 H23C 109.5 . . ?
C231 C233 H23D 109.5 . . ?
C231 C233 H23E 109.5 . . ?
H23D C233 H23E 109.5 . . ?
C231 C233 H23F 109.5 . . ?
H23D C233 H23F 109.5 . . ?
H23E C233 H23F 109.5 . . ?
C231 C234 H23G 109.5 . . ?
C231 C234 H23H 109.5 . . ?
H23G C234 H23H 109.5 . . ?
C231 C234 H23I 109.5 . . ?
H23G C234 H23I 109.5 . . ?
H23H C234 H23I 109.5 . . ?
C21 C25 C24 105.5(8) . . ?
C21 C25 C251 126.4(8) . . ?
C24 C25 C251 126.4(8) . . ?
C21 C25 Mo2 74.8(5) . . ?
C24 C25 Mo2 70.6(5) . . ?
C251 C25 Mo2 130.6(6) . . ?
C253 C251 C252 111.0(10) . . ?
C253 C251 C25 106.8(8) . . ?
C252 C251 C25 111.9(8) . . ?
C253 C251 C254 106.6(9) . . ?
C252 C251 C254 109.5(10) . . ?
C25 C251 C254 110.9(8) . . ?
C251 C252 H25A 109.5 . . ?
C251 C252 H25B 109.5 . . ?
H25A C252 H25B 109.5 . . ?
C251 C252 H25C 109.5 . . ?
H25A C252 H25C 109.5 . . ?
H25B C252 H25C 109.5 . . ?
C251 C253 H25D 109.5 . . ?
C251 C253 H25E 109.5 . . ?
H25D C253 H25E 109.5 . . ?
C251 C253 H25F 109.5 . . ?
H25D C253 H25F 109.5 . . ?
H25E C253 H25F 109.5 . . ?
C251 C254 H25G 109.5 . . ?
C251 C254 H25H 109.5 . . ?
H25G C254 H25H 109.5 . . ?
C251 C254 H25I 109.5 . . ?
H25G C254 H25I 109.5 . . ?
H25H C254 H25I 109.5 . . ?
C345 Mo3 C344 37.5(5) . . ?
C345 Mo3 C34 136.0(4) . . ?
C344 Mo3 C34 147.8(4) . . ?
C345 Mo3 C35 99.6(4) . . ?
C344 Mo3 C35 120.3(4) . . ?
C34 Mo3 C35 36.4(3) . . ?
C345 Mo3 C31 87.2(4) . . ?
C344 Mo3 C31 90.6(4) . . ?
C34 Mo3 C31 58.2(3) . . ?
C35 Mo3 C31 35.6(3) . . ?
C345 Mo3 C33 143.5(4) . . ?
C344 Mo3 C33 122.9(4) . . ?
C34 Mo3 C33 35.8(3) . . ?
C35 Mo3 C33 60.9(3) . . ?
C31 Mo3 C33 58.6(3) . . ?
C345 Mo3 C32 108.8(4) . . ?
C344 Mo3 C32 91.4(4) . . ?
C34 Mo3 C32 58.8(3) . . ?
C35 Mo3 C32 60.2(3) . . ?
C31 Mo3 C32 35.1(3) . . ?
C33 Mo3 C32 35.3(3) . . ?
C345 Mo3 Mo4 85.9(3) . . ?
C344 Mo3 Mo4 90.3(3) . . ?
C34 Mo3 Mo4 121.9(2) . . ?
C35 Mo3 Mo4 135.9(2) . . ?
C31 Mo3 Mo4 167.4(3) . . ?
C33 Mo3 Mo4 130.1(2) . . ?
C32 Mo3 Mo4 157.4(2) . . ?
C345 Mo3 C343 60.3(5) . . ?
C344 Mo3 C343 32.6(4) . . ?
C34 Mo3 C343 158.7(4) . . ?
C35 Mo3 C343 152.6(4) . . ?
C31 Mo3 C343 119.5(4) . . ?
C33 Mo3 C343 123.2(4) . . ?
C32 Mo3 C343 106.2(4) . . ?
Mo4 Mo3 C343 65.5(3) . . ?
C35 C31 C32 112.2(8) . . ?
C35 C31 Mo3 70.0(5) . . ?
C32 C31 Mo3 76.2(5) . . ?
C35 C31 H31 123.9 . . ?
C32 C31 H31 123.9 . . ?
Mo3 C31 H31 121.3 . . ?
C31 C32 C33 105.2(8) . . ?
C31 C32 C321 122.2(8) . . ?
C33 C32 C321 132.1(9) . . ?
C31 C32 Mo3 68.7(5) . . ?
C33 C32 Mo3 70.0(5) . . ?
C321 C32 Mo3 131.2(6) . . ?
C324 C321 C323 106.5(7) . . ?
C324 C321 C322 110.2(8) . . ?
C323 C321 C322 107.6(7) . . ?
C324 C321 C32 108.7(7) . . ?
C323 C321 C32 109.3(7) . . ?
C322 C321 C32 114.3(7) . . ?
C34 C33 C32 106.1(8) . . ?
C34 C33 C331 119.6(8) . . ?
C32 C33 C331 133.6(8) . . ?
C34 C33 Mo3 67.4(5) . . ?
C32 C33 Mo3 74.6(5) . . ?
C331 C33 Mo3 129.0(5) . . ?
C332 C331 C334 110.9(8) . . ?
C332 C331 C33 115.5(7) . . ?
C334 C331 C33 107.2(7) . . ?
C332 C331 C333 107.1(8) . . ?
C334 C331 C333 107.0(8) . . ?
C33 C331 C333 108.9(7) . . ?
C35 C34 C33 112.4(8) . . ?
C35 C34 Mo3 72.9(5) . . ?
C33 C34 Mo3 76.8(5) . . ?
C35 C34 H34 123.8 . . ?
C33 C34 H34 123.8 . . ?
Mo3 C34 H34 118.0 . . ?
C31 C35 C34 104.2(8) . . ?
C31 C35 C351 125.4(8) . . ?
C34 C35 C351 128.7(8) . . ?
C31 C35 Mo3 74.3(5) . . ?
C34 C35 Mo3 70.7(5) . . ?
C351 C35 Mo3 130.6(6) . . ?
C321 C322 H32A 109.5 . . ?
C321 C322 H32B 109.5 . . ?
H32A C322 H32B 109.5 . . ?
C321 C322 H32C 109.5 . . ?
H32A C322 H32C 109.5 . . ?
H32B C322 H32C 109.5 . . ?
C321 C323 H32D 109.5 . . ?
C321 C323 H32E 109.5 . . ?
H32D C323 H32E 109.5 . . ?
C321 C323 H32F 109.5 . . ?
H32D C323 H32F 109.5 . . ?
H32E C323 H32F 109.5 . . ?
C321 C324 H32G 109.5 . . ?
C321 C324 H32H 109.5 . . ?
H32G C324 H32H 109.5 . . ?
C321 C324 H32I 109.5 . . ?
H32G C324 H32I 109.5 . . ?
H32H C324 H32I 109.5 . . ?
C331 C332 H33A 109.5 . . ?
C331 C332 H33B 109.5 . . ?
H33A C332 H33B 109.5 . . ?
C331 C332 H33C 109.5 . . ?
H33A C332 H33C 109.5 . . ?
H33B C332 H33C 109.5 . . ?
C331 C333 H33D 109.5 . . ?
C331 C333 H33E 109.5 . . ?
H33D C333 H33E 109.5 . . ?
C331 C333 H33F 109.5 . . ?
H33D C333 H33F 109.5 . . ?
H33E C333 H33F 109.5 . . ?
C331 C334 H33G 109.5 . . ?
C331 C334 H33H 109.5 . . ?
H33G C334 H33H 109.5 . . ?
C331 C334 H33I 109.5 . . ?
H33G C334 H33I 109.5 . . ?
H33H C334 H33I 109.5 . . ?
C354 C351 C35 112.3(8) . . ?
C354 C351 C353 110.0(9) . . ?
C35 C351 C353 107.6(7) . . ?
C354 C351 C352 109.1(9) . . ?
C35 C351 C352 110.2(8) . . ?
C353 C351 C352 107.6(9) . . ?
C351 C352 H35A 109.5 . . ?
C351 C352 H35B 109.5 . . ?
H35A C352 H35B 109.5 . . ?
C351 C352 H35C 109.5 . . ?
H35A C352 H35C 109.5 . . ?
H35B C352 H35C 109.5 . . ?
C351 C353 H35D 109.5 . . ?
C351 C353 H35E 109.5 . . ?
H35D C353 H35E 109.5 . . ?
C351 C353 H35F 109.5 . . ?
H35D C353 H35F 109.5 . . ?
H35E C353 H35F 109.5 . . ?
C351 C354 H35G 109.5 . . ?
C351 C354 H35H 109.5 . . ?
H35G C354 H35H 109.5 . . ?
C351 C354 H35I 109.5 . . ?
H35G C354 H35I 109.5 . . ?
H35H C354 H35I 109.5 . . ?
C342 Mo4 C341 37.0(6) . . ?
C342 Mo4 C411 137.9(4) . . ?
C341 Mo4 C411 148.0(4) . . ?
C342 Mo4 C41 101.3(4) . . ?
C341 Mo4 C41 120.9(4) . . ?
C411 Mo4 C41 36.7(3) . . ?
C342 Mo4 C45 87.8(4) . . ?
C341 Mo4 C45 90.9(4) . . ?
C411 Mo4 C45 58.6(3) . . ?
C41 Mo4 C45 35.5(3) . . ?
C342 Mo4 C43 143.5(4) . . ?
C341 Mo4 C43 122.0(5) . . ?
C411 Mo4 C43 35.9(3) . . ?
C41 Mo4 C43 61.0(3) . . ?
C45 Mo4 C43 58.9(3) . . ?
C342 Mo4 C44 108.7(4) . . ?
C341 Mo4 C44 91.4(4) . . ?
C411 Mo4 C44 58.5(3) . . ?
C41 Mo4 C44 59.6(3) . . ?
C45 Mo4 C44 35.0(4) . . ?
C43 Mo4 C44 35.1(3) . . ?
C342 Mo4 C346 60.1(5) . . ?
C341 Mo4 C346 33.6(5) . . ?
C411 Mo4 C346 157.8(4) . . ?
C41 Mo4 C346 154.3(4) . . ?
C45 Mo4 C346 121.0(4) . . ?
C43 Mo4 C346 122.5(4) . . ?
C44 Mo4 C346 107.3(4) . . ?
C342 Mo4 Mo3 85.9(3) . . ?
C341 Mo4 Mo3 91.2(4) . . ?
C411 Mo4 Mo3 120.8(2) . . ?
C41 Mo4 Mo3 135.1(2) . . ?
C45 Mo4 Mo3 166.7(3) . . ?
C43 Mo4 Mo3 129.7(2) . . ?
C44 Mo4 Mo3 158.0(3) . . ?
C346 Mo4 Mo3 65.3(3) . . ?
C45 C41 C411 105.5(8) . . ?
C45 C41 C42 125.4(8) . . ?
C411 C41 C42 127.3(7) . . ?
C45 C41 Mo4 75.5(5) . . ?
C411 C41 Mo4 70.9(4) . . ?
C42 C41 Mo4 130.2(5) . . ?
C414 C42 C412 107.4(8) . . ?
C414 C42 C413 110.1(7) . . ?
C412 C42 C413 110.2(8) . . ?
C414 C42 C41 111.3(7) . . ?
C412 C42 C41 110.6(7) . . ?
C413 C42 C41 107.3(7) . . ?
C41 C411 C43 111.3(7) . . ?
C41 C411 Mo4 72.4(4) . . ?
C43 C411 Mo4 76.3(5) . . ?
C41 C411 H411 124.3 . . ?
C43 C411 H411 124.3 . . ?
Mo4 C411 H411 118.6 . . ?
C411 C43 C44 105.8(8) . . ?
C411 C43 C431 119.5(8) . . ?
C44 C43 C431 133.7(9) . . ?
C411 C43 Mo4 67.8(5) . . ?
C44 C43 Mo4 74.9(5) . . ?
C431 C43 Mo4 129.5(6) . . ?
C434 C431 C43 115.4(8) . . ?
C434 C431 C433 109.5(8) . . ?
C43 C431 C433 108.7(7) . . ?
C434 C431 C432 106.1(8) . . ?
C43 C431 C432 109.9(8) . . ?
C433 C431 C432 106.9(7) . . ?
C45 C44 C43 107.1(8) . . ?
C45 C44 C441 120.1(8) . . ?
C43 C44 C441 132.4(9) . . ?
C45 C44 Mo4 69.7(5) . . ?
C43 C44 Mo4 70.0(5) . . ?
C441 C44 Mo4 130.8(6) . . ?
C444 C441 C442 105.8(7) . . ?
C444 C441 C443 109.7(8) . . ?
C442 C441 C443 106.9(7) . . ?
C444 C441 C44 109.1(7) . . ?
C442 C441 C44 110.5(7) . . ?
C443 C441 C44 114.4(7) . . ?
C41 C45 C44 110.3(8) . . ?
C41 C45 Mo4 69.1(5) . . ?
C44 C45 Mo4 75.4(5) . . ?
C41 C45 H45 124.8 . . ?
C44 C45 H45 124.8 . . ?
Mo4 C45 H45 122.3 . . ?
C42 C412 H41A 109.5 . . ?
C42 C412 H41B 109.5 . . ?
H41A C412 H41B 109.5 . . ?
C42 C412 H41C 109.5 . . ?
H41A C412 H41C 109.5 . . ?
H41B C412 H41C 109.5 . . ?
C42 C413 H41D 109.5 . . ?
C42 C413 H41E 109.5 . . ?
H41D C413 H41E 109.5 . . ?
C42 C413 H41F 109.5 . . ?
H41D C413 H41F 109.5 . . ?
H41E C413 H41F 109.5 . . ?
C42 C414 H41G 109.5 . . ?
C42 C414 H41H 109.5 . . ?
H41G C414 H41H 109.5 . . ?
C42 C414 H41I 109.5 . . ?
H41G C414 H41I 109.5 . . ?
H41H C414 H41I 109.5 . . ?
C431 C432 H43A 109.5 . . ?
C431 C432 H43B 109.5 . . ?
H43A C432 H43B 109.5 . . ?
C431 C432 H43C 109.5 . . ?
H43A C432 H43C 109.5 . . ?
H43B C432 H43C 109.5 . . ?
C431 C433 H43D 109.5 . . ?
C431 C433 H43E 109.5 . . ?
H43D C433 H43E 109.5 . . ?
C431 C433 H43F 109.5 . . ?
H43D C433 H43F 109.5 . . ?
H43E C433 H43F 109.5 . . ?
C431 C434 H43G 109.5 . . ?
C431 C434 H43H 109.5 . . ?
H43G C434 H43H 109.5 . . ?
C431 C434 H43I 109.5 . . ?
H43G C434 H43I 109.5 . . ?
H43H C434 H43I 109.5 . . ?
C441 C442 H44A 109.5 . . ?
C441 C442 H44B 109.5 . . ?
H44A C442 H44B 109.5 . . ?
C441 C442 H44C 109.5 . . ?
H44A C442 H44C 109.5 . . ?
H44B C442 H44C 109.5 . . ?
C441 C443 H44D 109.5 . . ?
C441 C443 H44E 109.5 . . ?
H44D C443 H44E 109.5 . . ?
C441 C443 H44F 109.5 . . ?
H44D C443 H44F 109.5 . . ?
H44E C443 H44F 109.5 . . ?
C441 C444 H44G 109.5 . . ?
C441 C444 H44H 109.5 . . ?
H44G C444 H44H 109.5 . . ?
C441 C444 H44I 109.5 . . ?
H44G C444 H44I 109.5 . . ?
H44H C444 H44I 109.5 . . ?
C342 C341 C346 116.5(12) . . ?
C342 C341 Mo4 71.3(7) . . ?
C346 C341 Mo4 85.5(8) . . ?
C342 C341 H341 121.8 . . ?
C346 C341 H341 121.8 . . ?
Mo4 C341 H341 112.3 . . ?
C341 C342 C343 118.5(13) . . ?
C341 C342 Mo4 71.7(7) . . ?
C343 C342 Mo4 97.0(8) . . ?
C341 C342 H342 120.7 . . ?
C343 C342 H342 120.7 . . ?
Mo4 C342 H342 100.8 . . ?
C344 C343 C342 120.5(14) . . ?
C344 C343 Mo3 58.6(7) . . ?
C342 C343 Mo3 105.7(9) . . ?
C344 C343 H343 119.7 . . ?
C342 C343 H343 119.7 . . ?
Mo3 C343 H343 104.6 . . ?
C343 C344 C345 119.4(12) . . ?
C343 C344 Mo3 88.8(8) . . ?
C345 C344 Mo3 71.3(7) . . ?
C343 C344 H344 120.3 . . ?
C345 C344 H344 120.3 . . ?
Mo3 C344 H344 109.8 . . ?
C344 C345 C346 115.9(12) . . ?
C344 C345 Mo3 71.2(7) . . ?
C346 C345 Mo3 96.1(7) . . ?
C344 C345 H345 122.0 . . ?
C346 C345 H345 122.0 . . ?
Mo3 C345 H345 101.7 . . ?
C341 C346 C345 122.2(14) . . ?
C341 C346 Mo4 60.9(7) . . ?
C345 C346 Mo4 107.3(8) . . ?
C341 C346 H346 118.9 . . ?
C345 C346 H346 118.9 . . ?
Mo4 C346 H346 101.3 . . ?

_refine_diff_density_max         1.439
_refine_diff_density_min         -0.527
_refine_diff_density_rms         0.131

