# 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_C22H42I2MoNP2
_database_code_depnum_ccdc_archive 'CCDC 1992844'
loop_
_audit_author_name
_audit_author_address
'Yoshiaki Tanabe'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2020-05-01 deposited with the CCDC.	2020-05-21 downloaded from the CCDC.
;
#==============================================================================
# CHEMICAL DATA
_chemical_formula_sum            'C22 H42 I2 Mo N P2'
_chemical_formula_moiety         'C22 H42 I2 Mo N P2'
_chemical_formula_weight         732.28
#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_IT_number           61
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2+X,1/2-Y,-Z
3 -X,1/2+Y,1/2-Z
4 1/2-X,-Y,1/2+Z
5 -X,-Y,-Z
6 -1/2-X,-1/2+Y,+Z
7 +X,-1/2-Y,-1/2+Z
8 -1/2+X,+Y,-1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   18.6834(5)
_cell_length_b                   18.4365(6)
_cell_length_c                   16.0574(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     5531.1(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    30016
_cell_measurement_theta_min      2.00
_cell_measurement_theta_max      27.52
_cell_measurement_temperature    193
#------------------------------------------------------------------------------
_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_F_000             2872.00
_exptl_absorpt_coefficient_mu    2.832
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.404
_exptl_absorpt_correction_T_max  0.893
#==============================================================================
# EXPERIMENTAL DATA
_diffrn_ambient_temperature      193
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            36934
_diffrn_reflns_av_unetI/netI     0.0844
_diffrn_reflns_av_R_equivalents  0.0815
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         2.004
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_reflns_number_total             6267
_reflns_number_gt                5230
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
#==============================================================================
# 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          0.1658
_refine_ls_R_factor_gt           0.1137
_refine_ls_wR_factor_ref         0.2040
_refine_ls_wR_factor_gt          0.1806
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6267
_refine_ls_number_parameters     266
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+284.0000P] 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          0.000
_refine_diff_density_max         2.88
_refine_diff_density_min         -2.36
_refine_ls_extinction_method     none
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 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)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Mo Mo -1.6832 0.6857
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
I I -0.4742 1.8119
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 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_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
I1 I 0.20692(6) 0.23422(5) 0.50030(7) 0.0443(3) Uani 1 1 d . . . . .
I2 I 0.26005(6) 0.30511(7) 0.27736(7) 0.0532(3) Uani 1 1 d . . . . .
Mo1 Mo 0.18576(6) 0.35583(6) 0.40501(7) 0.0242(2) Uani 1 1 d . . . . .
P1 P 0.27202(16) 0.44701(17) 0.47732(19) 0.0223(6) Uani 1 1 d . . . . .
P2 P 0.06356(16) 0.32615(17) 0.34411(19) 0.0210(6) Uani 1 1 d . . . . .
N1 N 0.1485(5) 0.4566(5) 0.3652(6) 0.022(2) Uani 1 1 d . . . . .
C1 C 0.2242(7) 0.5325(7) 0.4577(9) 0.035(3) Uani 1 1 d . . . . .
H1A H 0.200927 0.548794 0.509824 0.042 Uiso 1 1 calc R U . . .
H1B H 0.259075 0.570179 0.440850 0.042 Uiso 1 1 calc R U . . .
C2 C 0.1696(6) 0.5248(7) 0.3922(7) 0.024(3) Uani 1 1 d . . . . .
C3 C 0.1266(7) 0.5762(7) 0.3557(8) 0.027(3) Uani 1 1 d . . . . .
H3 H 0.130038 0.627207 0.363429 0.033 Uiso 1 1 calc R U . . .
C4 C 0.0764(7) 0.5403(7) 0.3046(8) 0.029(3) Uani 1 1 d . . . . .
H4 H 0.040535 0.562412 0.271238 0.034 Uiso 1 1 calc R U . . .
C5 C 0.0893(6) 0.4678(7) 0.3122(7) 0.022(3) Uani 1 1 d . . . . .
C6 C 0.0558(7) 0.4039(7) 0.2717(7) 0.029(3) Uani 1 1 d . . . . .
H6A H 0.080537 0.392816 0.218711 0.035 Uiso 1 1 calc R U . . .
H6B H 0.004840 0.413891 0.259507 0.035 Uiso 1 1 calc R U . . .
C7 C 0.0392(9) 0.2437(9) 0.2810(10) 0.045(4) Uani 1 1 d . . . . .
C8 C 0.0608(10) 0.1760(9) 0.3256(13) 0.064(6) Uani 1 1 d . . . . .
H8A H 0.113099 0.174021 0.329892 0.077 Uiso 1 1 calc R U . . .
H8B H 0.043558 0.133664 0.294696 0.077 Uiso 1 1 calc R U . . .
H8C H 0.039909 0.175970 0.381618 0.077 Uiso 1 1 calc R U . . .
C9 C 0.0766(11) 0.2460(11) 0.1973(12) 0.072(6) Uani 1 1 d . . . . .
H9A H 0.068636 0.200139 0.167924 0.086 Uiso 1 1 calc R U . . .
H9B H 0.128048 0.253282 0.205754 0.086 Uiso 1 1 calc R U . . .
H9C H 0.057277 0.286112 0.164145 0.086 Uiso 1 1 calc R U . . .
C10 C -0.0427(9) 0.2415(11) 0.2617(12) 0.060(5) Uani 1 1 d . . . . .
H10A H -0.069417 0.235349 0.313746 0.072 Uiso 1 1 calc R U . . .
H10B H -0.052983 0.200786 0.224347 0.072 Uiso 1 1 calc R U . . .
H10C H -0.057105 0.286996 0.234935 0.072 Uiso 1 1 calc R U . . .
C11 C -0.0027(7) 0.3436(9) 0.4296(8) 0.036(3) Uani 1 1 d . . . . .
C12 C -0.0212(10) 0.2765(10) 0.4761(11) 0.056(5) Uani 1 1 d . . . . .
H12A H -0.048882 0.244124 0.440006 0.068 Uiso 1 1 calc R U . . .
H12B H -0.049864 0.289198 0.525171 0.068 Uiso 1 1 calc R U . . .
H12C H 0.022746 0.252078 0.493890 0.068 Uiso 1 1 calc R U . . .
C13 C 0.0353(8) 0.3948(8) 0.4920(9) 0.037(3) Uani 1 1 d . . . . .
H13A H 0.078850 0.371483 0.512793 0.045 Uiso 1 1 calc R U . . .
H13B H 0.003102 0.405134 0.538717 0.045 Uiso 1 1 calc R U . . .
H13C H 0.047819 0.440275 0.463899 0.045 Uiso 1 1 calc R U . . .
C14 C -0.0702(8) 0.3831(11) 0.4000(11) 0.054(5) Uani 1 1 d . . . . .
H14A H -0.100347 0.394832 0.448109 0.065 Uiso 1 1 calc R U . . .
H14B H -0.096857 0.351774 0.361667 0.065 Uiso 1 1 calc R U . . .
H14C H -0.056642 0.427955 0.371294 0.065 Uiso 1 1 calc R U . . .
C15 C 0.3616(7) 0.4624(8) 0.4283(10) 0.039(3) Uani 1 1 d . . . . .
C16 C 0.4056(8) 0.3907(8) 0.4261(10) 0.041(4) Uani 1 1 d . . . . .
H16A H 0.417682 0.376109 0.483045 0.049 Uiso 1 1 calc R U . . .
H16B H 0.449626 0.398312 0.394155 0.049 Uiso 1 1 calc R U . . .
H16C H 0.377033 0.352484 0.399618 0.049 Uiso 1 1 calc R U . . .
C17 C 0.3479(9) 0.4877(9) 0.3385(10) 0.049(4) Uani 1 1 d . . . . .
H17A H 0.393623 0.492810 0.309237 0.059 Uiso 1 1 calc R U . . .
H17B H 0.323103 0.534538 0.339317 0.059 Uiso 1 1 calc R U . . .
H17C H 0.318118 0.451825 0.309650 0.059 Uiso 1 1 calc R U . . .
C18 C 0.4060(8) 0.5203(9) 0.4720(12) 0.051(4) Uani 1 1 d . . . . .
H18A H 0.378085 0.565200 0.476113 0.062 Uiso 1 1 calc R U . . .
H18B H 0.449717 0.529503 0.439970 0.062 Uiso 1 1 calc R U . . .
H18C H 0.418716 0.503562 0.527973 0.062 Uiso 1 1 calc R U . . .
C19 C 0.2782(8) 0.4427(7) 0.5949(8) 0.035(3) Uani 1 1 d . . . . .
C20 C 0.3293(8) 0.3835(8) 0.6225(9) 0.041(4) Uani 1 1 d . . . . .
H20A H 0.324845 0.376297 0.682744 0.049 Uiso 1 1 calc R U . . .
H20B H 0.378466 0.397679 0.609005 0.049 Uiso 1 1 calc R U . . .
H20C H 0.317480 0.338224 0.593590 0.049 Uiso 1 1 calc R U . . .
C21 C 0.2026(9) 0.4226(9) 0.6238(9) 0.046(4) Uani 1 1 d . . . . .
H21A H 0.201583 0.419734 0.684751 0.055 Uiso 1 1 calc R U . . .
H21B H 0.189084 0.375570 0.600193 0.055 Uiso 1 1 calc R U . . .
H21C H 0.168709 0.459776 0.605026 0.055 Uiso 1 1 calc R U . . .
C22 C 0.2954(10) 0.5151(9) 0.6366(10) 0.052(4) Uani 1 1 d . . . . .
H22A H 0.345156 0.528398 0.624874 0.063 Uiso 1 1 calc R U . . .
H22B H 0.288587 0.510690 0.696895 0.063 Uiso 1 1 calc R U . . .
H22C H 0.263389 0.552706 0.614761 0.063 Uiso 1 1 calc R U . . .
#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, 2018)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXS Version 2013/1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2015)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.3'
#==============================================================================
# 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
I1 Mo1 2.7431(14) . ?
I2 Mo1 2.6464(15) . ?
Mo1 N1 2.084(10) . ?
Mo1 P2 2.543(3) . ?
Mo1 P1 2.602(3) . ?
P1 C1 1.839(13) . ?
P1 C15 1.871(15) . ?
P1 C19 1.893(14) . ?
P2 C6 1.851(12) . ?
P2 C11 1.876(14) . ?
P2 C7 1.882(15) . ?
N1 C2 1.388(16) . ?
N1 C5 1.412(15) . ?
C1 C2 1.471(17) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.375(17) . ?
C3 C4 1.411(18) . ?
C3 H3 0.9500 . ?
C4 C5 1.364(17) . ?
C4 H4 0.9500 . ?
C5 C6 1.483(18) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.50(2) . ?
C7 C9 1.51(3) . ?
C7 C10 1.56(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.49(2) . ?
C11 C14 1.53(2) . ?
C11 C13 1.55(2) . ?
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 C18 1.52(2) . ?
C15 C17 1.54(2) . ?
C15 C16 1.56(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.52(2) . ?
C19 C22 1.528(19) . ?
C19 C21 1.53(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 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
N1 Mo1 P2 76.9(3) . . ?
N1 Mo1 P1 76.6(3) . . ?
P2 Mo1 P1 150.06(11) . . ?
N1 Mo1 I2 104.6(3) . . ?
P2 Mo1 I2 95.57(8) . . ?
P1 Mo1 I2 104.42(8) . . ?
N1 Mo1 I1 161.4(3) . . ?
P2 Mo1 I1 99.67(8) . . ?
P1 Mo1 I1 100.95(8) . . ?
I2 Mo1 I1 93.88(5) . . ?
C1 P1 C15 103.4(7) . . ?
C1 P1 C19 103.7(6) . . ?
C15 P1 C19 111.8(7) . . ?
C1 P1 Mo1 100.2(4) . . ?
C15 P1 Mo1 117.7(5) . . ?
C19 P1 Mo1 117.1(4) . . ?
C6 P2 C11 106.0(6) . . ?
C6 P2 C7 105.5(7) . . ?
C11 P2 C7 112.0(7) . . ?
C6 P2 Mo1 98.3(4) . . ?
C11 P2 Mo1 105.9(4) . . ?
C7 P2 Mo1 126.7(5) . . ?
C2 N1 C5 106.2(9) . . ?
C2 N1 Mo1 128.1(8) . . ?
C5 N1 Mo1 125.3(8) . . ?
C2 C1 P1 112.1(9) . . ?
C2 C1 H1A 109.2 . . ?
P1 C1 H1A 109.2 . . ?
C2 C1 H1B 109.2 . . ?
P1 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
C3 C2 N1 109.0(10) . . ?
C3 C2 C1 130.1(12) . . ?
N1 C2 C1 120.5(11) . . ?
C2 C3 C4 108.2(11) . . ?
C2 C3 H3 125.9 . . ?
C4 C3 H3 125.9 . . ?
C5 C4 C3 107.0(11) . . ?
C5 C4 H4 126.5 . . ?
C3 C4 H4 126.5 . . ?
C4 C5 N1 109.6(11) . . ?
C4 C5 C6 131.7(11) . . ?
N1 C5 C6 118.5(10) . . ?
C5 C6 P2 107.9(8) . . ?
C5 C6 H6A 110.1 . . ?
P2 C6 H6A 110.1 . . ?
C5 C6 H6B 110.1 . . ?
P2 C6 H6B 110.1 . . ?
H6A C6 H6B 108.4 . . ?
C8 C7 C9 108.9(16) . . ?
C8 C7 C10 109.7(15) . . ?
C9 C7 C10 106.1(14) . . ?
C8 C7 P2 110.5(11) . . ?
C9 C7 P2 110.1(12) . . ?
C10 C7 P2 111.4(12) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C14 111.0(13) . . ?
C12 C11 C13 106.8(12) . . ?
C14 C11 C13 106.7(13) . . ?
C12 C11 P2 112.3(12) . . ?
C14 C11 P2 113.4(10) . . ?
C13 C11 P2 106.1(9) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C18 C15 C17 108.1(13) . . ?
C18 C15 C16 108.6(12) . . ?
C17 C15 C16 108.9(13) . . ?
C18 C15 P1 113.5(11) . . ?
C17 C15 P1 106.9(10) . . ?
C16 C15 P1 110.7(10) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C22 111.7(12) . . ?
C20 C19 C21 108.5(12) . . ?
C22 C19 C21 105.7(13) . . ?
C20 C19 P1 111.1(10) . . ?
C22 C19 P1 114.4(10) . . ?
C21 C19 P1 104.8(9) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 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
C15 P1 C1 C2 105.9(11) . . . . ?
C19 P1 C1 C2 -137.3(10) . . . . ?
Mo1 P1 C1 C2 -16.0(11) . . . . ?
C5 N1 C2 C3 -1.7(13) . . . . ?
Mo1 N1 C2 C3 -174.1(8) . . . . ?
C5 N1 C2 C1 171.7(11) . . . . ?
Mo1 N1 C2 C1 -0.8(17) . . . . ?
P1 C1 C2 C3 -174.9(11) . . . . ?
P1 C1 C2 N1 13.4(16) . . . . ?
N1 C2 C3 C4 0.5(14) . . . . ?
C1 C2 C3 C4 -172.0(13) . . . . ?
C2 C3 C4 C5 0.9(15) . . . . ?
C3 C4 C5 N1 -2.0(14) . . . . ?
C3 C4 C5 C6 -177.6(13) . . . . ?
C2 N1 C5 C4 2.3(13) . . . . ?
Mo1 N1 C5 C4 175.0(8) . . . . ?
C2 N1 C5 C6 178.6(10) . . . . ?
Mo1 N1 C5 C6 -8.7(15) . . . . ?
C4 C5 C6 P2 -151.6(12) . . . . ?
N1 C5 C6 P2 33.1(14) . . . . ?
C11 P2 C6 C5 73.2(10) . . . . ?
C7 P2 C6 C5 -167.9(9) . . . . ?
Mo1 P2 C6 C5 -36.0(9) . . . . ?
C6 P2 C7 C8 165.9(13) . . . . ?
C11 P2 C7 C8 -79.3(14) . . . . ?
Mo1 P2 C7 C8 52.6(15) . . . . ?
C6 P2 C7 C9 45.4(14) . . . . ?
C11 P2 C7 C9 160.3(12) . . . . ?
Mo1 P2 C7 C9 -67.8(14) . . . . ?
C6 P2 C7 C10 -71.9(13) . . . . ?
C11 P2 C7 C10 42.9(14) . . . . ?
Mo1 P2 C7 C10 174.8(10) . . . . ?
C6 P2 C11 C12 160.3(11) . . . . ?
C7 P2 C11 C12 45.7(13) . . . . ?
Mo1 P2 C11 C12 -95.9(11) . . . . ?
C6 P2 C11 C14 33.5(13) . . . . ?
C7 P2 C11 C14 -81.1(14) . . . . ?
Mo1 P2 C11 C14 137.2(11) . . . . ?
C6 P2 C11 C13 -83.4(10) . . . . ?
C7 P2 C11 C13 162.0(10) . . . . ?
Mo1 P2 C11 C13 20.4(10) . . . . ?
C1 P1 C15 C18 66.9(12) . . . . ?
C19 P1 C15 C18 -44.1(13) . . . . ?
Mo1 P1 C15 C18 176.1(9) . . . . ?
C1 P1 C15 C17 -52.3(12) . . . . ?
C19 P1 C15 C17 -163.2(10) . . . . ?
Mo1 P1 C15 C17 57.0(11) . . . . ?
C1 P1 C15 C16 -170.7(10) . . . . ?
C19 P1 C15 C16 78.3(12) . . . . ?
Mo1 P1 C15 C16 -61.5(11) . . . . ?
C1 P1 C19 C20 -168.4(10) . . . . ?
C15 P1 C19 C20 -57.6(12) . . . . ?
Mo1 P1 C19 C20 82.4(10) . . . . ?
C1 P1 C19 C22 -40.8(13) . . . . ?
C15 P1 C19 C22 70.0(13) . . . . ?
Mo1 P1 C19 C22 -150.0(10) . . . . ?
C1 P1 C19 C21 74.6(11) . . . . ?
C15 P1 C19 C21 -174.6(10) . . . . ?
Mo1 P1 C19 C21 -34.6(11) . . . . ?
#==============================================================================
# Additional structures and associated data_C22H42I2MoNP2 identifiers
# should be added at this point if there is more than one 
# structure analysis in the 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_C52H100I2Li2Mo2N4O2P4
_database_code_depnum_ccdc_archive 'CCDC 1995258'
loop_
_audit_author_name
_audit_author_address
'Yoshiaki Tanabe'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2020-05-01 deposited with the CCDC.	2020-05-21 downloaded from the CCDC.
;
#==============================================================================
# CHEMICAL DATA
_chemical_formula_sum            'C52 H100 I2 Li2 Mo2 N4 O2 P4'
_chemical_formula_moiety         'C52 H100 I2 Li2 Mo2 N4 O2 P4'
_chemical_formula_weight         1396.85
#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
_space_group_IT_number           14
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 -1/2+X,-1/2-Y,-1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   15.3229(6)
_cell_length_b                   20.6680(9)
_cell_length_c                   20.2145(9)
_cell_angle_alpha                90.0000
_cell_angle_beta                 101.531(7)
_cell_angle_gamma                90.0000
_cell_volume                     6272.6(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    34618
_cell_measurement_theta_min      1.82
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    183
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_F_000             2848.00
_exptl_absorpt_coefficient_mu    1.524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.637
_exptl_absorpt_correction_T_max  0.941
#==============================================================================
# EXPERIMENTAL DATA
_diffrn_ambient_temperature      183
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            59643
_diffrn_reflns_av_unetI/netI     0.1264
_diffrn_reflns_av_R_equivalents  0.1459
_diffrn_reflns_theta_max         27.481
_diffrn_reflns_theta_min         1.971
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_reflns_number_total             14290
_reflns_number_gt                8394
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
#==============================================================================
# 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).
    C(26), C(42A)-C(43A)-C(44A), and C(42B)-C(43B)-C(44B) solved isotropically.
    C(42A)-C(43A)-C(44A) and C(42B)-C(43B)-C(44B) were solved as disorders
    in a ratio of 0.55:0.45.
    Disorders among pyrrolide and tert-butyl moieties caused B-level alerts
    (4 isotropic non-H atoms in main residue with 9 methyl hydrogen missing).
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1448
_refine_ls_R_factor_gt           0.0746
_refine_ls_wR_factor_ref         0.1216
_refine_ls_wR_factor_gt          0.1046
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         14290
_refine_ls_number_parameters     626
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+48.7000P] 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          0.000
_refine_diff_density_max         2.63
_refine_diff_density_min         -0.83
_refine_ls_extinction_method     none
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 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)
;
Li Li -0.0003 0.0001
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Mo Mo -1.6832 0.6857
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
I I -0.4742 1.8119
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 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_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
I1 I 0.71045(4) 0.30126(3) 0.49895(2) 0.03313(14) Uani 1 1 d . . . . .
I2 I 0.29119(4) 0.29768(3) 0.23735(3) 0.03176(13) Uani 1 1 d . . . . .
Mo1 Mo 0.69801(4) 0.24838(3) 0.36813(3) 0.02236(14) Uani 1 1 d . . . . .
Mo2 Mo 0.29647(4) 0.23121(3) 0.36130(3) 0.02262(15) Uani 1 1 d . . . . .
P1 P 0.71770(14) 0.35187(10) 0.30455(10) 0.0260(4) Uani 1 1 d . . . . .
P2 P 0.75939(14) 0.13934(10) 0.40585(10) 0.0265(5) Uani 1 1 d . . . . .
P3 P 0.22315(14) 0.12501(10) 0.32008(10) 0.0271(5) Uani 1 1 d . . . . .
P4 P 0.28729(14) 0.33292(10) 0.42954(10) 0.0283(5) Uani 1 1 d . . . . .
O1 O 0.4743(3) 0.1828(3) 0.2073(2) 0.0306(13) Uani 1 1 d . . . . .
O2 O 0.5101(3) 0.1949(3) 0.5281(2) 0.0342(13) Uani 1 1 d . . . . .
N1 N 0.7611(4) 0.2155(3) 0.2871(3) 0.0302(16) Uani 1 1 d . . . . .
N2 N 0.2412(4) 0.2002(3) 0.4432(3) 0.0293(15) Uani 1 1 d . . . . .
N3 N 0.5879(4) 0.2338(3) 0.3483(3) 0.0265(14) Uani 1 1 d . . . . .
N4 N 0.4050(4) 0.2125(3) 0.3796(3) 0.0267(15) Uani 1 1 d . . . . .
C1 C 0.7858(6) 0.3251(4) 0.2434(4) 0.038(2) Uani 1 1 d . . . . .
H1A H 0.760527 0.342936 0.198166 0.045 Uiso 1 1 calc R U . . .
H1B H 0.847352 0.341531 0.257479 0.045 Uiso 1 1 calc R U . . .
C2 C 0.7871(5) 0.2523(4) 0.2399(4) 0.0313(18) Uani 1 1 d . . . . .
C3 C 0.8237(6) 0.2139(4) 0.1976(4) 0.041(2) Uani 1 1 d . . . . .
H3 H 0.848189 0.227300 0.160209 0.049 Uiso 1 1 calc R U . . .
C4 C 0.8173(5) 0.1490(4) 0.2218(4) 0.034(2) Uani 1 1 d . . . . .
H4 H 0.836004 0.110494 0.203038 0.041 Uiso 1 1 calc R U . . .
C5 C 0.7795(5) 0.1539(4) 0.2764(4) 0.0313(19) Uani 1 1 d . . . . .
C6 C 0.7564(6) 0.1017(4) 0.3220(4) 0.0329(19) Uani 1 1 d . . . . .
H6A H 0.800040 0.065852 0.325930 0.039 Uiso 1 1 calc R U . . .
H6B H 0.696344 0.084128 0.303628 0.039 Uiso 1 1 calc R U . . .
C7 C 0.7869(6) 0.4224(4) 0.3451(4) 0.038(2) Uani 1 1 d . . . . .
C8 C 0.7300(7) 0.4612(4) 0.3877(5) 0.053(3) Uani 1 1 d . . . . .
H8A H 0.768356 0.491678 0.417310 0.064 Uiso 1 1 calc R U . . .
H8B H 0.702691 0.431156 0.415088 0.064 Uiso 1 1 calc R U . . .
H8C H 0.683163 0.485168 0.357288 0.064 Uiso 1 1 calc R U . . .
C9 C 0.8233(7) 0.4678(5) 0.2976(5) 0.057(3) Uani 1 1 d . . . . .
H9A H 0.855125 0.442487 0.268854 0.068 Uiso 1 1 calc R U . . .
H9B H 0.864289 0.498865 0.324081 0.068 Uiso 1 1 calc R U . . .
H9C H 0.773888 0.491066 0.269201 0.068 Uiso 1 1 calc R U . . .
C10 C 0.8648(6) 0.3928(5) 0.3943(5) 0.051(3) Uani 1 1 d . . . . .
H10A H 0.906091 0.427100 0.414034 0.061 Uiso 1 1 calc R U . . .
H10B H 0.895960 0.362019 0.370271 0.061 Uiso 1 1 calc R U . . .
H10C H 0.842722 0.370201 0.430278 0.061 Uiso 1 1 calc R U . . .
C11 C 0.6118(5) 0.3814(4) 0.2498(4) 0.0318(19) Uani 1 1 d . . . . .
C12 C 0.5423(6) 0.3940(5) 0.2917(4) 0.045(2) Uani 1 1 d . . . . .
H12A H 0.485844 0.405574 0.261926 0.054 Uiso 1 1 calc R U . . .
H12B H 0.561995 0.429682 0.323074 0.054 Uiso 1 1 calc R U . . .
H12C H 0.534106 0.354965 0.317251 0.054 Uiso 1 1 calc R U . . .
C13 C 0.6218(6) 0.4414(4) 0.2080(5) 0.047(2) Uani 1 1 d . . . . .
H13A H 0.639228 0.478348 0.238185 0.056 Uiso 1 1 calc R U . . .
H13B H 0.564865 0.450859 0.177651 0.056 Uiso 1 1 calc R U . . .
H13C H 0.667563 0.433682 0.181331 0.056 Uiso 1 1 calc R U . . .
C14 C 0.5790(6) 0.3263(4) 0.2001(4) 0.041(2) Uani 1 1 d . . . . .
H14A H 0.618049 0.322785 0.167295 0.049 Uiso 1 1 calc R U . . .
H14B H 0.518043 0.335356 0.176334 0.049 Uiso 1 1 calc R U . . .
H14C H 0.580154 0.285459 0.224947 0.049 Uiso 1 1 calc R U . . .
C15 C 0.8824(5) 0.1417(4) 0.4446(4) 0.037(2) Uani 1 1 d . . . . .
C16 C 0.8965(6) 0.1444(5) 0.5208(4) 0.049(3) Uani 1 1 d . . . . .
H16A H 0.955227 0.162873 0.539230 0.059 Uiso 1 1 calc R U . . .
H16B H 0.893072 0.100568 0.538666 0.059 Uiso 1 1 calc R U . . .
H16C H 0.850271 0.171459 0.533995 0.059 Uiso 1 1 calc R U . . .
C17 C 0.9201(6) 0.2037(5) 0.4197(4) 0.050(2) Uani 1 1 d . . . . .
H17A H 0.982344 0.208999 0.442677 0.060 Uiso 1 1 calc R U . . .
H17B H 0.885271 0.240940 0.429664 0.060 Uiso 1 1 calc R U . . .
H17C H 0.916781 0.200849 0.370881 0.060 Uiso 1 1 calc R U . . .
C18 C 0.9337(6) 0.0838(5) 0.4231(5) 0.052(3) Uani 1 1 d . . . . .
H18A H 0.906693 0.043351 0.434470 0.063 Uiso 1 1 calc R U . . .
H18B H 0.995999 0.085608 0.446882 0.063 Uiso 1 1 calc R U . . .
H18C H 0.931012 0.085550 0.374283 0.063 Uiso 1 1 calc R U . . .
C19 C 0.6977(6) 0.0790(4) 0.4477(4) 0.037(2) Uani 1 1 d . . . . .
C20 C 0.6900(7) 0.1045(5) 0.5199(4) 0.053(3) Uani 1 1 d . . . . .
H20A H 0.644394 0.079705 0.536569 0.064 Uiso 1 1 calc R U . . .
H20B H 0.673485 0.150389 0.516941 0.064 Uiso 1 1 calc R U . . .
H20C H 0.747491 0.099336 0.550993 0.064 Uiso 1 1 calc R U . . .
C21 C 0.6059(6) 0.0722(4) 0.4059(5) 0.046(2) Uani 1 1 d . . . . .
H21A H 0.570106 0.044559 0.429581 0.055 Uiso 1 1 calc R U . . .
H21B H 0.609271 0.052651 0.362352 0.055 Uiso 1 1 calc R U . . .
H21C H 0.578042 0.114996 0.398439 0.055 Uiso 1 1 calc R U . . .
C22 C 0.7412(6) 0.0116(4) 0.4543(5) 0.048(2) Uani 1 1 d . . . . .
H22A H 0.746725 -0.003928 0.409476 0.058 Uiso 1 1 calc R U . . .
H22B H 0.704089 -0.018508 0.474026 0.058 Uiso 1 1 calc R U . . .
H22C H 0.800407 0.014267 0.483426 0.058 Uiso 1 1 calc R U . . .
C23 C 0.1663(6) 0.1010(4) 0.3889(4) 0.037(2) Uani 1 1 d . . . . .
H23A H 0.100982 0.102947 0.372467 0.044 Uiso 1 1 calc R U . . .
H23B H 0.182272 0.055771 0.402399 0.044 Uiso 1 1 calc R U . . .
C24 C 0.1924(5) 0.1449(4) 0.4494(4) 0.0273(17) Uani 1 1 d . . . . .
C25 C 0.1693(5) 0.1430(4) 0.5109(4) 0.0302(18) Uani 1 1 d . . . . .
H25 H 0.134941 0.111950 0.529177 0.036 Uiso 1 1 calc R U . . .
C26 C 0.2096(5) 0.1985(4) 0.5391(4) 0.0262(17) Uiso 1 1 d . . . . .
H26 H 0.207966 0.210528 0.584194 0.031 Uiso 1 1 calc R U . . .
C27 C 0.2475(6) 0.2316(4) 0.5041(4) 0.039(2) Uani 1 1 d . . . . .
C28 C 0.2978(6) 0.2948(4) 0.5137(3) 0.0325(18) Uani 1 1 d . . . . .
H28A H 0.361293 0.286975 0.533832 0.039 Uiso 1 1 calc R U . . .
H28B H 0.272481 0.323536 0.544252 0.039 Uiso 1 1 calc R U . . .
C29 C 0.3000(6) 0.0542(4) 0.3151(4) 0.035(2) Uani 1 1 d . . . . .
C30 C 0.3601(6) 0.0507(4) 0.3864(5) 0.051(3) Uani 1 1 d . . . . .
H30A H 0.395946 0.090201 0.394997 0.061 Uiso 1 1 calc R U . . .
H30B H 0.399603 0.013083 0.388989 0.061 Uiso 1 1 calc R U . . .
H30C H 0.322808 0.046538 0.420298 0.061 Uiso 1 1 calc R U . . .
C31 C 0.3582(7) 0.0676(4) 0.2644(5) 0.057(3) Uani 1 1 d . . . . .
H31A H 0.320661 0.073244 0.219482 0.069 Uiso 1 1 calc R U . . .
H31B H 0.398825 0.031116 0.263605 0.069 Uiso 1 1 calc R U . . .
H31C H 0.392831 0.107096 0.277283 0.069 Uiso 1 1 calc R U . . .
C32 C 0.2521(6) -0.0096(4) 0.2995(4) 0.040(2) Uani 1 1 d . . . . .
H32A H 0.295796 -0.044635 0.302950 0.048 Uiso 1 1 calc R U . . .
H32B H 0.216156 -0.008368 0.253549 0.048 Uiso 1 1 calc R U . . .
H32C H 0.213161 -0.017062 0.331731 0.048 Uiso 1 1 calc R U . . .
C33 C 0.1263(6) 0.1252(4) 0.2449(4) 0.039(2) Uani 1 1 d . . . . .
C34 C 0.1614(7) 0.1287(5) 0.1784(4) 0.054(3) Uani 1 1 d . . . . .
H34A H 0.200896 0.166215 0.179670 0.064 Uiso 1 1 calc R U . . .
H34B H 0.111100 0.133050 0.140184 0.064 Uiso 1 1 calc R U . . .
H34C H 0.194547 0.089120 0.173051 0.064 Uiso 1 1 calc R U . . .
C35 C 0.0614(6) 0.0672(4) 0.2404(5) 0.051(3) Uani 1 1 d . . . . .
H35A H 0.014725 0.071335 0.199707 0.061 Uiso 1 1 calc R U . . .
H35B H 0.034143 0.066712 0.280349 0.061 Uiso 1 1 calc R U . . .
H35C H 0.094166 0.026746 0.238352 0.061 Uiso 1 1 calc R U . . .
C36 C 0.0764(6) 0.1859(4) 0.2535(5) 0.053(3) Uani 1 1 d . . . . .
H36A H 0.024060 0.189427 0.216807 0.064 Uiso 1 1 calc R U . . .
H36B H 0.115186 0.223438 0.252469 0.064 Uiso 1 1 calc R U . . .
H36C H 0.057130 0.184649 0.296920 0.064 Uiso 1 1 calc R U . . .
C37 C 0.3780(5) 0.3953(4) 0.4454(4) 0.0311(18) Uani 1 1 d . . . . .
C38 C 0.3764(7) 0.4371(5) 0.5089(5) 0.053(3) Uani 1 1 d . . . . .
H38A H 0.431070 0.462903 0.519592 0.064 Uiso 1 1 calc R U . . .
H38B H 0.372626 0.408780 0.547084 0.064 Uiso 1 1 calc R U . . .
H38C H 0.324661 0.465916 0.499994 0.064 Uiso 1 1 calc R U . . .
C39 C 0.4669(5) 0.3603(4) 0.4566(4) 0.042(2) Uani 1 1 d . . . . .
H39A H 0.515252 0.392029 0.461112 0.050 Uiso 1 1 calc R U . . .
H39B H 0.468751 0.331882 0.418110 0.050 Uiso 1 1 calc R U . . .
H39C H 0.474177 0.334318 0.497958 0.050 Uiso 1 1 calc R U . . .
C40 C 0.3741(6) 0.4401(4) 0.3843(4) 0.045(2) Uani 1 1 d . . . . .
H40A H 0.358624 0.414773 0.342606 0.054 Uiso 1 1 calc R U . . .
H40B H 0.432261 0.460611 0.386627 0.054 Uiso 1 1 calc R U . . .
H40C H 0.328793 0.473533 0.384640 0.054 Uiso 1 1 calc R U . . .
C41 C 0.1726(6) 0.3710(4) 0.4119(5) 0.043(2) Uani 1 1 d . . . . .
C42A C 0.1501(13) 0.4015(10) 0.3394(10) 0.055(5) Uiso 0.55 1 d . . P . .
C43A C 0.1092(11) 0.3122(8) 0.3773(9) 0.045(4) Uiso 0.55 1 d . . P . .
C43B C 0.1014(14) 0.3210(10) 0.4186(11) 0.048(5) Uiso 0.45 1 d . . P . .
C44A C 0.1418(13) 0.3905(10) 0.4778(10) 0.058(5) Uiso 0.55 1 d . . P . .
C44B C 0.1606(15) 0.4312(11) 0.4610(11) 0.053(6) Uiso 0.45 1 d . . P . .
C45 C 0.5494(6) 0.1434(4) 0.2038(4) 0.042(2) Uani 1 1 d . . . . .
H45A H 0.540356 0.098942 0.219352 0.050 Uiso 1 1 calc R U . . .
H45B H 0.603790 0.161535 0.232611 0.050 Uiso 1 1 calc R U . . .
C46 C 0.5581(9) 0.1428(7) 0.1320(5) 0.090(5) Uani 1 1 d . . . . .
H46A H 0.610642 0.168475 0.126265 0.108 Uiso 1 1 calc R U . . .
H46B H 0.565803 0.097935 0.117110 0.108 Uiso 1 1 calc R U . . .
C47 C 0.4793(9) 0.1701(8) 0.0932(6) 0.112(6) Uani 1 1 d . . . . .
H47A H 0.449148 0.138330 0.059675 0.134 Uiso 1 1 calc R U . . .
H47B H 0.493995 0.208868 0.068813 0.134 Uiso 1 1 calc R U . . .
C48 C 0.4207(6) 0.1880(5) 0.1401(4) 0.048(2) Uani 1 1 d . . . . .
H48A H 0.398507 0.232808 0.131270 0.057 Uiso 1 1 calc R U . . .
H48B H 0.368968 0.158392 0.134639 0.057 Uiso 1 1 calc R U . . .
C49 C 0.4506(5) 0.1416(4) 0.5325(4) 0.036(2) Uani 1 1 d . . . . .
H49A H 0.473968 0.101214 0.516260 0.043 Uiso 1 1 calc R U . . .
H49B H 0.390910 0.150340 0.504632 0.043 Uiso 1 1 calc R U . . .
C50 C 0.4452(7) 0.1354(5) 0.6063(4) 0.053(3) Uani 1 1 d . . . . .
H50A H 0.394330 0.160358 0.616496 0.063 Uiso 1 1 calc R U . . .
H50B H 0.439256 0.089600 0.618951 0.063 Uiso 1 1 calc R U . . .
C51 C 0.5310(6) 0.1628(5) 0.6417(4) 0.052(3) Uani 1 1 d . . . . .
H51A H 0.578536 0.129681 0.647984 0.062 Uiso 1 1 calc R U . . .
H51B H 0.525906 0.180236 0.686433 0.062 Uiso 1 1 calc R U . . .
C52 C 0.5499(6) 0.2160(5) 0.5959(4) 0.046(2) Uani 1 1 d . . . . .
H52A H 0.522963 0.257192 0.606780 0.055 Uiso 1 1 calc R U . . .
H52B H 0.614843 0.222259 0.600511 0.055 Uiso 1 1 calc R U . . .
C42B C 0.1689(13) 0.4288(10) 0.3644(10) 0.037(5) Uiso 0.45 1 d . . P . .
Li1 Li 0.4593(9) 0.2245(7) 0.2901(6) 0.033(3) Uani 1 1 d . . . . .
Li2 Li 0.5310(9) 0.2286(6) 0.4381(7) 0.030(3) Uani 1 1 d . . . . .
#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, 2018)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXS Version 2013/1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2015)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.3'
#==============================================================================
# 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
I1 Mo1 2.8324(8) . ?
I1 Li2 3.159(14) . ?
I2 Mo2 2.8445(8) . ?
I2 Li1 2.994(13) . ?
Mo1 N1 2.171(7) . ?
Mo1 N3 1.681(6) . ?
Mo1 P2 2.502(2) . ?
Mo1 P1 2.544(2) . ?
Mo1 Li2 3.187(13) . ?
Mo2 N2 2.105(5) . ?
Mo2 N4 1.675(6) . ?
Mo2 P3 2.530(2) . ?
Mo2 P4 2.534(2) . ?
Mo2 Li1 3.123(13) . ?
P1 C1 1.855(8) . ?
P1 C11 1.874(8) . ?
P1 C7 1.890(9) . ?
P2 C6 1.857(8) . ?
P2 C19 1.867(8) . ?
P2 C15 1.892(8) . ?
P3 C23 1.851(8) . ?
P3 C29 1.893(8) . ?
P3 C33 1.899(8) . ?
P4 C28 1.852(7) . ?
P4 C37 1.875(8) . ?
P4 C41 1.893(9) . ?
O1 C45 1.423(9) . ?
O1 C48 1.445(9) . ?
O1 Li1 1.937(14) . ?
O2 C49 1.444(9) . ?
O2 C52 1.452(9) . ?
O2 Li2 2.032(13) . ?
N1 C5 1.331(10) . ?
N1 C2 1.342(9) . ?
N2 C27 1.378(9) . ?
N2 C24 1.385(9) . ?
N3 Li1 2.092(14) . ?
N3 Li2 2.168(14) . ?
N4 Li2 2.079(15) . ?
N4 Li1 2.151(14) . ?
C1 C2 1.506(11) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.365(10) . ?
C3 C4 1.437(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.349(10) . ?
C4 H4 0.9500 . ?
C5 C6 1.507(11) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C10 1.521(12) . ?
C7 C9 1.527(11) . ?
C7 C8 1.563(11) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.509(10) . ?
C11 C13 1.526(10) . ?
C11 C14 1.536(11) . ?
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 C16 1.515(11) . ?
C15 C17 1.531(12) . ?
C15 C18 1.542(11) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C21 1.497(11) . ?
C19 C22 1.539(11) . ?
C19 C20 1.577(12) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.510(11) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.360(10) . ?
C25 C26 1.373(10) . ?
C25 H25 0.9500 . ?
C26 C27 1.212(11) . ?
C26 H26 0.9500 . ?
C27 C28 1.511(11) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C31 1.512(11) . ?
C29 C32 1.512(11) . ?
C29 C30 1.549(12) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C36 1.499(12) . ?
C33 C34 1.547(12) . ?
C33 C35 1.550(11) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C39 1.520(11) . ?
C37 C40 1.536(11) . ?
C37 C38 1.550(11) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C42B 1.53(2) . ?
C41 C43B 1.53(2) . ?
C41 C44A 1.55(2) . ?
C41 C42A 1.57(2) . ?
C41 C44B 1.62(2) . ?
C41 C43A 1.625(19) . ?
C42A C42B 0.77(2) . ?
C43A C43B 0.89(2) . ?
C43B C44A 1.89(3) . ?
C44A C44B 0.97(2) . ?
C44B C42B 1.98(3) . ?
C45 C46 1.484(12) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.418(15) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.477(13) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.517(11) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.478(12) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.501(12) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
Li1 Li2 2.974(17) . ?
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
Mo1 I1 Li2 64.0(2) . . ?
Mo2 I2 Li1 64.6(3) . . ?
N3 Mo1 N1 109.9(3) . . ?
N3 Mo1 P2 102.1(2) . . ?
N1 Mo1 P2 75.56(16) . . ?
N3 Mo1 P1 104.2(2) . . ?
N1 Mo1 P1 76.50(15) . . ?
P2 Mo1 P1 146.72(7) . . ?
N3 Mo1 I1 99.7(2) . . ?
N1 Mo1 I1 150.25(16) . . ?
P2 Mo1 I1 96.43(5) . . ?
P1 Mo1 I1 98.90(5) . . ?
N3 Mo1 Li2 39.4(3) . . ?
N1 Mo1 Li2 144.3(3) . . ?
P2 Mo1 Li2 92.0(2) . . ?
P1 Mo1 Li2 121.3(2) . . ?
I1 Mo1 Li2 63.0(2) . . ?
N4 Mo2 N2 107.1(3) . . ?
N4 Mo2 P3 103.2(2) . . ?
N2 Mo2 P3 76.85(18) . . ?
N4 Mo2 P4 103.4(2) . . ?
N2 Mo2 P4 75.52(19) . . ?
P3 Mo2 P4 146.09(7) . . ?
N4 Mo2 I2 99.10(19) . . ?
N2 Mo2 I2 153.51(18) . . ?
P3 Mo2 I2 101.32(5) . . ?
P4 Mo2 I2 94.81(5) . . ?
N4 Mo2 Li1 40.7(3) . . ?
N2 Mo2 Li1 146.4(3) . . ?
P3 Mo2 Li1 98.8(3) . . ?
P4 Mo2 Li1 115.1(3) . . ?
I2 Mo2 Li1 60.0(2) . . ?
C1 P1 C11 103.9(4) . . ?
C1 P1 C7 100.3(4) . . ?
C11 P1 C7 110.4(4) . . ?
C1 P1 Mo1 103.0(3) . . ?
C11 P1 Mo1 113.3(3) . . ?
C7 P1 Mo1 122.8(3) . . ?
C6 P2 C19 102.2(4) . . ?
C6 P2 C15 103.2(4) . . ?
C19 P2 C15 112.5(4) . . ?
C6 P2 Mo1 99.2(3) . . ?
C19 P2 Mo1 123.1(3) . . ?
C15 P2 Mo1 112.7(3) . . ?
C23 P3 C29 102.9(4) . . ?
C23 P3 C33 101.1(4) . . ?
C29 P3 C33 110.7(4) . . ?
C23 P3 Mo2 103.3(3) . . ?
C29 P3 Mo2 116.6(3) . . ?
C33 P3 Mo2 119.1(3) . . ?
C28 P4 C37 102.1(4) . . ?
C28 P4 C41 104.9(4) . . ?
C37 P4 C41 112.0(4) . . ?
C28 P4 Mo2 98.2(3) . . ?
C37 P4 Mo2 122.9(3) . . ?
C41 P4 Mo2 113.2(3) . . ?
C45 O1 C48 108.0(6) . . ?
C45 O1 Li1 122.3(6) . . ?
C48 O1 Li1 129.5(6) . . ?
C49 O2 C52 108.7(6) . . ?
C49 O2 Li2 122.1(6) . . ?
C52 O2 Li2 129.2(6) . . ?
C5 N1 C2 108.8(7) . . ?
C5 N1 Mo1 124.3(5) . . ?
C2 N1 Mo1 126.8(5) . . ?
C27 N2 C24 104.5(6) . . ?
C27 N2 Mo2 126.3(6) . . ?
C24 N2 Mo2 129.2(5) . . ?
Mo1 N3 Li1 159.7(5) . . ?
Mo1 N3 Li2 111.2(5) . . ?
Li1 N3 Li2 88.5(6) . . ?
Mo2 N4 Li2 149.0(5) . . ?
Mo2 N4 Li1 108.8(4) . . ?
Li2 N4 Li1 89.3(5) . . ?
C2 C1 P1 110.2(5) . . ?
C2 C1 H1A 109.6 . . ?
P1 C1 H1A 109.6 . . ?
C2 C1 H1B 109.6 . . ?
P1 C1 H1B 109.6 . . ?
H1A C1 H1B 108.1 . . ?
N1 C2 C3 109.5(8) . . ?
N1 C2 C1 121.6(7) . . ?
C3 C2 C1 128.4(8) . . ?
C2 C3 C4 105.4(7) . . ?
C2 C3 H3 127.3 . . ?
C4 C3 H3 127.3 . . ?
C5 C4 C3 106.1(7) . . ?
C5 C4 H4 126.9 . . ?
C3 C4 H4 126.9 . . ?
N1 C5 C4 110.2(8) . . ?
N1 C5 C6 120.1(7) . . ?
C4 C5 C6 129.7(8) . . ?
C5 C6 P2 107.0(5) . . ?
C5 C6 H6A 110.3 . . ?
P2 C6 H6A 110.3 . . ?
C5 C6 H6B 110.3 . . ?
P2 C6 H6B 110.3 . . ?
H6A C6 H6B 108.6 . . ?
C10 C7 C9 108.7(8) . . ?
C10 C7 C8 107.4(7) . . ?
C9 C7 C8 110.2(7) . . ?
C10 C7 P1 105.8(6) . . ?
C9 C7 P1 116.4(6) . . ?
C8 C7 P1 108.0(6) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C13 109.3(7) . . ?
C12 C11 C14 108.7(7) . . ?
C13 C11 C14 107.3(7) . . ?
C12 C11 P1 110.4(6) . . ?
C13 C11 P1 114.9(6) . . ?
C14 C11 P1 106.0(5) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C15 C17 108.5(7) . . ?
C16 C15 C18 109.8(8) . . ?
C17 C15 C18 108.1(7) . . ?
C16 C15 P2 110.5(6) . . ?
C17 C15 P2 107.2(6) . . ?
C18 C15 P2 112.7(6) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 C19 C22 107.8(7) . . ?
C21 C19 C20 108.6(7) . . ?
C22 C19 C20 109.5(7) . . ?
C21 C19 P2 108.1(6) . . ?
C22 C19 P2 113.2(6) . . ?
C20 C19 P2 109.5(6) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 P3 111.0(5) . . ?
C24 C23 H23A 109.4 . . ?
P3 C23 H23A 109.4 . . ?
C24 C23 H23B 109.4 . . ?
P3 C23 H23B 109.4 . . ?
H23A C23 H23B 108.0 . . ?
C25 C24 N2 110.5(7) . . ?
C25 C24 C23 130.4(7) . . ?
N2 C24 C23 118.9(6) . . ?
C24 C25 C26 100.3(7) . . ?
C24 C25 H25 129.9 . . ?
C26 C25 H25 129.9 . . ?
C27 C26 C25 117.2(8) . . ?
C27 C26 H26 121.4 . . ?
C25 C26 H26 121.4 . . ?
C26 C27 N2 107.5(8) . . ?
C26 C27 C28 134.8(8) . . ?
N2 C27 C28 117.7(7) . . ?
C27 C28 P4 107.5(5) . . ?
C27 C28 H28A 110.2 . . ?
P4 C28 H28A 110.2 . . ?
C27 C28 H28B 110.2 . . ?
P4 C28 H28B 110.2 . . ?
H28A C28 H28B 108.5 . . ?
C31 C29 C32 110.2(7) . . ?
C31 C29 C30 108.5(8) . . ?
C32 C29 C30 109.1(7) . . ?
C31 C29 P3 110.6(6) . . ?
C32 C29 P3 113.8(6) . . ?
C30 C29 P3 104.3(6) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C36 C33 C34 109.6(8) . . ?
C36 C33 C35 108.5(7) . . ?
C34 C33 C35 108.4(7) . . ?
C36 C33 P3 104.1(6) . . ?
C34 C33 P3 110.1(6) . . ?
C35 C33 P3 115.8(6) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C39 C37 C40 107.3(7) . . ?
C39 C37 C38 107.6(7) . . ?
C40 C37 C38 109.0(7) . . ?
C39 C37 P4 108.1(6) . . ?
C40 C37 P4 111.6(6) . . ?
C38 C37 P4 113.0(6) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C42B C41 C43B 130.3(13) . . ?
C42B C41 C44A 111.0(12) . . ?
C43B C41 C44A 75.8(12) . . ?
C42B C41 C42A 28.9(9) . . ?
C43B C41 C42A 109.0(13) . . ?
C44A C41 C42A 130.5(12) . . ?
C42B C41 C44B 77.9(12) . . ?
C43B C41 C44B 107.1(12) . . ?
C44A C41 C44B 35.5(9) . . ?
C42A C41 C44B 103.5(12) . . ?
C42B C41 C43A 111.7(12) . . ?
C43B C41 C43A 32.4(8) . . ?
C44A C41 C43A 107.8(11) . . ?
C42A C41 C43A 84.1(11) . . ?
C44B C41 C43A 134.8(12) . . ?
C42B C41 P4 111.1(9) . . ?
C43B C41 P4 110.7(10) . . ?
C44A C41 P4 112.1(9) . . ?
C42A C41 P4 111.4(8) . . ?
C44B C41 P4 114.7(10) . . ?
C43A C41 P4 102.9(7) . . ?
C42B C42A C41 72(2) . . ?
C43B C43A C41 67.8(19) . . ?
C43A C43B C41 80(2) . . ?
C43A C43B C44A 132(2) . . ?
C41 C43B C44A 52.7(9) . . ?
C44B C44A C41 76.2(19) . . ?
C44B C44A C43B 121(2) . . ?
C41 C44A C43B 51.5(9) . . ?
C44A C44B C41 68.3(18) . . ?
C44A C44B C42B 114(2) . . ?
C41 C44B C42B 48.8(9) . . ?
O1 C45 C46 106.6(7) . . ?
O1 C45 H45A 110.4 . . ?
C46 C45 H45A 110.4 . . ?
O1 C45 H45B 110.4 . . ?
C46 C45 H45B 110.4 . . ?
H45A C45 H45B 108.6 . . ?
C47 C46 C45 107.7(9) . . ?
C47 C46 H46A 110.2 . . ?
C45 C46 H46A 110.2 . . ?
C47 C46 H46B 110.2 . . ?
C45 C46 H46B 110.2 . . ?
H46A C46 H46B 108.5 . . ?
C46 C47 C48 107.7(9) . . ?
C46 C47 H47A 110.2 . . ?
C48 C47 H47A 110.2 . . ?
C46 C47 H47B 110.2 . . ?
C48 C47 H47B 110.2 . . ?
H47A C47 H47B 108.5 . . ?
O1 C48 C47 106.3(8) . . ?
O1 C48 H48A 110.5 . . ?
C47 C48 H48A 110.5 . . ?
O1 C48 H48B 110.5 . . ?
C47 C48 H48B 110.5 . . ?
H48A C48 H48B 108.7 . . ?
O2 C49 C50 106.5(7) . . ?
O2 C49 H49A 110.4 . . ?
C50 C49 H49A 110.4 . . ?
O2 C49 H49B 110.4 . . ?
C50 C49 H49B 110.4 . . ?
H49A C49 H49B 108.6 . . ?
C51 C50 C49 103.1(7) . . ?
C51 C50 H50A 111.1 . . ?
C49 C50 H50A 111.1 . . ?
C51 C50 H50B 111.1 . . ?
C49 C50 H50B 111.1 . . ?
H50A C50 H50B 109.1 . . ?
C50 C51 C52 104.1(7) . . ?
C50 C51 H51A 110.9 . . ?
C52 C51 H51A 110.9 . . ?
C50 C51 H51B 110.9 . . ?
C52 C51 H51B 110.9 . . ?
H51A C51 H51B 108.9 . . ?
O2 C52 C51 105.5(7) . . ?
O2 C52 H52A 110.6 . . ?
C51 C52 H52A 110.6 . . ?
O2 C52 H52B 110.6 . . ?
C51 C52 H52B 110.6 . . ?
H52A C52 H52B 108.8 . . ?
C42A C42B C41 79(2) . . ?
C42A C42B C44B 125(3) . . ?
C41 C42B C44B 53.2(10) . . ?
O1 Li1 N3 105.4(6) . . ?
O1 Li1 N4 143.8(8) . . ?
N3 Li1 N4 91.0(5) . . ?
O1 Li1 Li2 142.9(7) . . ?
N3 Li1 Li2 46.8(4) . . ?
N4 Li1 Li2 44.4(4) . . ?
O1 Li1 I2 99.1(5) . . ?
N3 Li1 I2 143.2(6) . . ?
N4 Li1 I2 84.7(4) . . ?
Li2 Li1 I2 117.6(5) . . ?
O1 Li1 Mo2 131.4(6) . . ?
N3 Li1 Mo2 119.1(5) . . ?
N4 Li1 Mo2 30.5(2) . . ?
Li2 Li1 Mo2 72.8(4) . . ?
I2 Li1 Mo2 55.4(2) . . ?
O2 Li2 N4 99.2(6) . . ?
O2 Li2 N3 158.2(7) . . ?
N4 Li2 N3 90.9(6) . . ?
O2 Li2 Li1 142.9(7) . . ?
N4 Li2 Li1 46.3(4) . . ?
N3 Li2 Li1 44.7(4) . . ?
O2 Li2 I1 95.4(5) . . ?
N4 Li2 I1 159.1(6) . . ?
N3 Li2 I1 80.7(4) . . ?
Li1 Li2 I1 121.5(5) . . ?
O2 Li2 Mo1 136.5(6) . . ?
N4 Li2 Mo1 120.3(5) . . ?
N3 Li2 Mo1 29.5(2) . . ?
Li1 Li2 Mo1 74.1(4) . . ?
I1 Li2 Mo1 53.0(2) . . ?
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
N1 Mo1 N3 Li1 -36.8(15) . . . . ?
P2 Mo1 N3 Li1 -115.7(15) . . . . ?
P1 Mo1 N3 Li1 43.7(15) . . . . ?
I1 Mo1 N3 Li1 145.5(15) . . . . ?
Li2 Mo1 N3 Li1 166.1(17) . . . . ?
N1 Mo1 N3 Li2 157.1(4) . . . . ?
P2 Mo1 N3 Li2 78.2(5) . . . . ?
P1 Mo1 N3 Li2 -122.4(4) . . . . ?
I1 Mo1 N3 Li2 -20.6(5) . . . . ?
N2 Mo2 N4 Li2 -69.1(10) . . . . ?
P3 Mo2 N4 Li2 -149.1(9) . . . . ?
P4 Mo2 N4 Li2 9.7(9) . . . . ?
I2 Mo2 N4 Li2 106.9(9) . . . . ?
Li1 Mo2 N4 Li2 122.7(11) . . . . ?
N2 Mo2 N4 Li1 168.3(5) . . . . ?
P3 Mo2 N4 Li1 88.2(5) . . . . ?
P4 Mo2 N4 Li1 -113.0(5) . . . . ?
I2 Mo2 N4 Li1 -15.8(5) . . . . ?
C11 P1 C1 C2 -104.8(6) . . . . ?
C7 P1 C1 C2 140.9(6) . . . . ?
Mo1 P1 C1 C2 13.6(6) . . . . ?
C5 N1 C2 C3 -0.4(9) . . . . ?
Mo1 N1 C2 C3 -179.8(5) . . . . ?
C5 N1 C2 C1 -172.3(7) . . . . ?
Mo1 N1 C2 C1 8.3(11) . . . . ?
P1 C1 C2 N1 -15.1(10) . . . . ?
P1 C1 C2 C3 174.6(7) . . . . ?
N1 C2 C3 C4 0.9(9) . . . . ?
C1 C2 C3 C4 172.1(8) . . . . ?
C2 C3 C4 C5 -1.1(9) . . . . ?
C2 N1 C5 C4 -0.4(9) . . . . ?
Mo1 N1 C5 C4 179.1(5) . . . . ?
C2 N1 C5 C6 -179.5(7) . . . . ?
Mo1 N1 C5 C6 0.0(10) . . . . ?
C3 C4 C5 N1 0.9(9) . . . . ?
C3 C4 C5 C6 179.9(8) . . . . ?
N1 C5 C6 P2 -28.2(9) . . . . ?
C4 C5 C6 P2 152.9(8) . . . . ?
C19 P2 C6 C5 163.5(5) . . . . ?
C15 P2 C6 C5 -79.5(6) . . . . ?
Mo1 P2 C6 C5 36.5(6) . . . . ?
C1 P1 C7 C10 -77.4(6) . . . . ?
C11 P1 C7 C10 173.5(6) . . . . ?
Mo1 P1 C7 C10 35.5(7) . . . . ?
C1 P1 C7 C9 43.4(8) . . . . ?
C11 P1 C7 C9 -65.7(8) . . . . ?
Mo1 P1 C7 C9 156.2(6) . . . . ?
C1 P1 C7 C8 167.9(6) . . . . ?
C11 P1 C7 C8 58.7(7) . . . . ?
Mo1 P1 C7 C8 -79.3(6) . . . . ?
C1 P1 C11 C12 169.9(6) . . . . ?
C7 P1 C11 C12 -83.4(7) . . . . ?
Mo1 P1 C11 C12 58.9(6) . . . . ?
C1 P1 C11 C13 -65.9(7) . . . . ?
C7 P1 C11 C13 40.8(7) . . . . ?
Mo1 P1 C11 C13 -177.0(5) . . . . ?
C1 P1 C11 C14 52.3(6) . . . . ?
C7 P1 C11 C14 159.1(5) . . . . ?
Mo1 P1 C11 C14 -58.7(6) . . . . ?
C6 P2 C15 C16 -156.5(6) . . . . ?
C19 P2 C15 C16 -47.1(8) . . . . ?
Mo1 P2 C15 C16 97.4(6) . . . . ?
C6 P2 C15 C17 85.4(6) . . . . ?
C19 P2 C15 C17 -165.1(6) . . . . ?
Mo1 P2 C15 C17 -20.7(6) . . . . ?
C6 P2 C15 C18 -33.4(7) . . . . ?
C19 P2 C15 C18 76.0(7) . . . . ?
Mo1 P2 C15 C18 -139.5(6) . . . . ?
C6 P2 C19 C21 -59.6(7) . . . . ?
C15 P2 C19 C21 -169.7(6) . . . . ?
Mo1 P2 C19 C21 50.1(7) . . . . ?
C6 P2 C19 C22 59.7(7) . . . . ?
C15 P2 C19 C22 -50.4(8) . . . . ?
Mo1 P2 C19 C22 169.4(5) . . . . ?
C6 P2 C19 C20 -177.8(6) . . . . ?
C15 P2 C19 C20 72.1(7) . . . . ?
Mo1 P2 C19 C20 -68.1(7) . . . . ?
C29 P3 C23 C24 113.3(6) . . . . ?
C33 P3 C23 C24 -132.2(6) . . . . ?
Mo2 P3 C23 C24 -8.5(6) . . . . ?
C27 N2 C24 C25 0.5(9) . . . . ?
Mo2 N2 C24 C25 179.8(5) . . . . ?
C27 N2 C24 C23 175.2(7) . . . . ?
Mo2 N2 C24 C23 -5.5(10) . . . . ?
P3 C23 C24 C25 -177.1(7) . . . . ?
P3 C23 C24 N2 9.4(9) . . . . ?
N2 C24 C25 C26 -1.7(8) . . . . ?
C23 C24 C25 C26 -175.6(8) . . . . ?
C24 C25 C26 C27 2.6(10) . . . . ?
C25 C26 C27 N2 -2.4(11) . . . . ?
C25 C26 C27 C28 178.9(9) . . . . ?
C24 N2 C27 C26 1.1(9) . . . . ?
Mo2 N2 C27 C26 -178.2(6) . . . . ?
C24 N2 C27 C28 180.0(7) . . . . ?
Mo2 N2 C27 C28 0.7(11) . . . . ?
C26 C27 C28 P4 -152.5(10) . . . . ?
N2 C27 C28 P4 29.0(9) . . . . ?
C37 P4 C28 C27 -163.8(5) . . . . ?
C41 P4 C28 C27 79.2(6) . . . . ?
Mo2 P4 C28 C27 -37.5(5) . . . . ?
C23 P3 C29 C31 -175.6(7) . . . . ?
C33 P3 C29 C31 77.1(7) . . . . ?
Mo2 P3 C29 C31 -63.3(7) . . . . ?
C23 P3 C29 C32 59.7(7) . . . . ?
C33 P3 C29 C32 -47.6(7) . . . . ?
Mo2 P3 C29 C32 172.0(5) . . . . ?
C23 P3 C29 C30 -59.0(6) . . . . ?
C33 P3 C29 C30 -166.4(6) . . . . ?
Mo2 P3 C29 C30 53.2(6) . . . . ?
C23 P3 C33 C36 75.5(6) . . . . ?
C29 P3 C33 C36 -175.9(6) . . . . ?
Mo2 P3 C33 C36 -36.6(7) . . . . ?
C23 P3 C33 C34 -167.0(6) . . . . ?
C29 P3 C33 C34 -58.4(7) . . . . ?
Mo2 P3 C33 C34 80.9(6) . . . . ?
C23 P3 C33 C35 -43.5(7) . . . . ?
C29 P3 C33 C35 65.0(8) . . . . ?
Mo2 P3 C33 C35 -155.7(6) . . . . ?
C28 P4 C37 C39 70.2(6) . . . . ?
C41 P4 C37 C39 -178.2(5) . . . . ?
Mo2 P4 C37 C39 -38.1(6) . . . . ?
C28 P4 C37 C40 -172.1(6) . . . . ?
C41 P4 C37 C40 -60.4(7) . . . . ?
Mo2 P4 C37 C40 79.6(6) . . . . ?
C28 P4 C37 C38 -48.8(7) . . . . ?
C41 P4 C37 C38 62.8(7) . . . . ?
Mo2 P4 C37 C38 -157.1(5) . . . . ?
C28 P4 C41 C42B 153.1(10) . . . . ?
C37 P4 C41 C42B 43.1(11) . . . . ?
Mo2 P4 C41 C42B -101.0(10) . . . . ?
C28 P4 C41 C43B -54.3(11) . . . . ?
C37 P4 C41 C43B -164.3(10) . . . . ?
Mo2 P4 C41 C43B 51.6(11) . . . . ?
C28 P4 C41 C44A 28.3(10) . . . . ?
C37 P4 C41 C44A -81.7(10) . . . . ?
Mo2 P4 C41 C44A 134.2(9) . . . . ?
C28 P4 C41 C42A -175.9(10) . . . . ?
C37 P4 C41 C42A 74.2(10) . . . . ?
Mo2 P4 C41 C42A -69.9(10) . . . . ?
C28 P4 C41 C44B 67.0(11) . . . . ?
C37 P4 C41 C44B -42.9(11) . . . . ?
Mo2 P4 C41 C44B 172.9(10) . . . . ?
C28 P4 C41 C43A -87.3(8) . . . . ?
C37 P4 C41 C43A 162.8(7) . . . . ?
Mo2 P4 C41 C43A 18.7(8) . . . . ?
C43B C41 C42A C42B 142(2) . . . . ?
C44A C41 C42A C42B 55(3) . . . . ?
C44B C41 C42A C42B 29(2) . . . . ?
C43A C41 C42A C42B 163(2) . . . . ?
P4 C41 C42A C42B -95(2) . . . . ?
C42B C41 C43A C43B -132(2) . . . . ?
C44A C41 C43A C43B -10(2) . . . . ?
C42A C41 C43A C43B -141(2) . . . . ?
C44B C41 C43A C43B -38(3) . . . . ?
P4 C41 C43A C43B 109(2) . . . . ?
C41 C43A C43B C44A 11(2) . . . . ?
C42B C41 C43B C43A 64(2) . . . . ?
C44A C41 C43B C43A 170(2) . . . . ?
C42A C41 C43B C43A 42(2) . . . . ?
C44B C41 C43B C43A 153.0(19) . . . . ?
P4 C41 C43B C43A -81(2) . . . . ?
C42B C41 C43B C44A -105.6(16) . . . . ?
C42A C41 C43B C44A -128.4(13) . . . . ?
C44B C41 C43B C44A -17.1(13) . . . . ?
C43A C41 C43B C44A -170(2) . . . . ?
P4 C41 C43B C44A 108.6(10) . . . . ?
C42B C41 C44A C44B -23(2) . . . . ?
C43B C41 C44A C44B -151(2) . . . . ?
C42A C41 C44A C44B -48(3) . . . . ?
C43A C41 C44A C44B -146(2) . . . . ?
P4 C41 C44A C44B 102.0(19) . . . . ?
C42B C41 C44A C43B 128.1(14) . . . . ?
C42A C41 C44A C43B 103.1(17) . . . . ?
C44B C41 C44A C43B 151(2) . . . . ?
C43A C41 C44A C43B 5.6(12) . . . . ?
P4 C41 C44A C43B -106.9(11) . . . . ?
C43A C43B C44A C44B 20(4) . . . . ?
C41 C43B C44A C44B 33(2) . . . . ?
C43A C43B C44A C41 -13(3) . . . . ?
C43B C44A C44B C41 -26.3(18) . . . . ?
C41 C44A C44B C42B 17.8(17) . . . . ?
C43B C44A C44B C42B -8(3) . . . . ?
C42B C41 C44B C44A 158(2) . . . . ?
C43B C41 C44B C44A 29(2) . . . . ?
C42A C41 C44B C44A 144(2) . . . . ?
C43A C41 C44B C44A 49(3) . . . . ?
P4 C41 C44B C44A -93.9(19) . . . . ?
C43B C41 C44B C42B -128.8(14) . . . . ?
C44A C41 C44B C42B -158(2) . . . . ?
C42A C41 C44B C42B -13.7(12) . . . . ?
C43A C41 C44B C42B -108.7(17) . . . . ?
P4 C41 C44B C42B 107.9(11) . . . . ?
C48 O1 C45 C46 18.8(11) . . . . ?
Li1 O1 C45 C46 -157.0(9) . . . . ?
O1 C45 C46 C47 -11.6(15) . . . . ?
C45 C46 C47 C48 0.0(17) . . . . ?
C45 O1 C48 C47 -18.8(11) . . . . ?
Li1 O1 C48 C47 156.6(10) . . . . ?
C46 C47 C48 O1 11.4(16) . . . . ?
C52 O2 C49 C50 7.3(9) . . . . ?
Li2 O2 C49 C50 -174.3(7) . . . . ?
O2 C49 C50 C51 -26.2(10) . . . . ?
C49 C50 C51 C52 34.4(10) . . . . ?
C49 O2 C52 C51 14.4(9) . . . . ?
Li2 O2 C52 C51 -164.0(7) . . . . ?
C50 C51 C52 O2 -30.8(10) . . . . ?
C41 C42A C42B C44B -28(2) . . . . ?
C43B C41 C42B C42A -49(3) . . . . ?
C44A C41 C42B C42A -138(2) . . . . ?
C44B C41 C42B C42A -152(2) . . . . ?
C43A C41 C42B C42A -18(3) . . . . ?
P4 C41 C42B C42A 96(2) . . . . ?
C43B C41 C42B C44B 102.3(17) . . . . ?
C44A C41 C42B C44B 13.4(13) . . . . ?
C42A C41 C42B C44B 152(2) . . . . ?
C43A C41 C42B C44B 133.7(13) . . . . ?
P4 C41 C42B C44B -112.1(11) . . . . ?
#==============================================================================
# Additional structures and associated data_C52H100I2Li2Mo2N4O2P4 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_C44H84K1Mo2N8P4-2C4H8O
_database_code_depnum_ccdc_archive 'CCDC 2000401'
loop_
_audit_author_name
_audit_author_address
'Yoshiaki Tanabe'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2020-05-01 deposited with the CCDC.	2020-05-21 downloaded from the CCDC.
;
#==============================================================================
# CHEMICAL DATA
_chemical_formula_sum            'C52 H100 K Mo2 N8 O2 P4'
_chemical_formula_moiety         'C52 H100 K Mo2 N8 O2 P4'
_chemical_formula_weight         1224.29
_chemical_absolute_configuration ad
#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      orthorhombic
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
_space_group_IT_number           19
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,-Y,1/2+Z
3 1/2+X,1/2-Y,-Z
4 -X,1/2+Y,1/2-Z
#------------------------------------------------------------------------------
_cell_length_a                   16.2771(4)
_cell_length_b                   18.0042(4)
_cell_length_c                   20.8139(4)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     6099.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    36922
_cell_measurement_theta_min      1.95
_cell_measurement_theta_max      27.51
_cell_measurement_temperature    198
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            dark_brown
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.090
_exptl_crystal_density_diffrn    1.333
_exptl_crystal_F_000             2588.00
_exptl_absorpt_coefficient_mu    0.627
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.576
_exptl_absorpt_correction_T_max  0.945
#==============================================================================
# EXPERIMENTAL DATA
_diffrn_ambient_temperature      198
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            44031
_diffrn_reflns_av_unetI/netI     0.1586
_diffrn_reflns_av_R_equivalents  0.0945
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         1.950
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.975
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.975
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.983
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_reflns_number_total             13167
_reflns_number_gt                9002
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.846
_reflns_Friedel_fraction_max     0.986
_reflns_Friedel_fraction_full    0.992
#==============================================================================
# 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).
    Disorders among N7-N8 moiety caused B-level alerts
    (too low U(eq) for N7 compared to N8 with too high U(eq) ratio for N8/N7.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1279
_refine_ls_R_factor_gt           0.0572
_refine_ls_wR_factor_ref         0.0635
_refine_ls_wR_factor_gt          0.0560
_refine_ls_number_restraints     7
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         13167
_refine_ls_number_parameters     647
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+-0.1000P] 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          0.000
_refine_diff_density_max         0.86
_refine_diff_density_min         -0.58
_refine_ls_extinction_method     none
_refine_ls_abs_structure_details 
;
 No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   0.00000
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 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)
;
K K 0.2009 0.2494
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Mo Mo -1.6832 0.6857
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 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_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 0.37025(3) 0.41957(3) 0.66784(3) 0.03657(16) Uani 1 1 d . . . . .
Mo2 Mo 0.39449(3) 0.56637(3) 0.45746(2) 0.03354(15) Uani 1 1 d . . . . .
K1 K 0.22700(10) 0.39515(8) 0.80782(7) 0.0527(5) Uani 1 1 d . . . . .
P1 P 0.27807(11) 0.32708(10) 0.61605(8) 0.0354(4) Uani 1 1 d . . . . .
P2 P 0.48476(11) 0.45300(10) 0.74327(8) 0.0399(5) Uani 1 1 d . . . . .
P3 P 0.30782(10) 0.66886(9) 0.50167(8) 0.0275(4) Uani 1 1 d . . . . .
P4 P 0.51630(11) 0.52268(10) 0.39424(8) 0.0340(4) Uani 1 1 d . . . . .
O1 O 0.2085(7) 0.7897(5) 0.8532(4) 0.147(3) Uani 1 1 d . . . A 1
O2 O 0.3632(10) 0.9759(7) 0.3721(7) 0.419(13) Uani 1 1 d D . . . .
N1 N 0.3686(3) 0.3291(3) 0.7355(2) 0.0307(12) Uani 1 1 d . . . . .
N2 N 0.4156(3) 0.6561(2) 0.3918(2) 0.0263(12) Uani 1 1 d . . . . .
N3 N 0.3972(3) 0.4759(2) 0.5883(2) 0.0298(12) Uani 1 1 d . . . . .
N4 N 0.4058(3) 0.5104(2) 0.5407(2) 0.0279(12) Uani 1 1 d . . . . .
N5 N 0.2970(4) 0.4783(3) 0.7001(3) 0.0496(19) Uani 1 1 d . . . . .
N6 N 0.2523(6) 0.5193(5) 0.7199(4) 0.117(3) Uani 1 1 d . . . . .
N7 N 0.3228(4) 0.5152(4) 0.4193(4) 0.0460(19) Uani 1 1 d . . . . .
N8 N 0.2804(8) 0.4804(8) 0.4002(7) 0.203(7) Uani 1 1 d . . . . .
C1 C 0.2506(4) 0.2644(3) 0.6832(3) 0.0406(17) Uani 1 1 d . . . . .
H1A H 0.195706 0.277842 0.700073 0.049 Uiso 1 1 calc R U . . .
H1B H 0.248164 0.212503 0.667557 0.049 Uiso 1 1 calc R U . . .
C2 C 0.3130(4) 0.2704(3) 0.7357(3) 0.0325(16) Uani 1 1 d . . . . .
C3 C 0.3275(4) 0.2253(3) 0.7877(3) 0.0318(16) Uani 1 1 d . . . . .
H3 H 0.298622 0.181263 0.798797 0.038 Uiso 1 1 calc R U . . .
C4 C 0.3938(4) 0.2574(3) 0.8213(3) 0.0417(18) Uani 1 1 d . . . . .
H4 H 0.417747 0.238830 0.859715 0.050 Uiso 1 1 calc R U . . .
C5 C 0.4177(4) 0.3204(4) 0.7887(3) 0.0343(17) Uani 1 1 d . . . . .
C6 C 0.4892(4) 0.3696(4) 0.7968(3) 0.0467(19) Uani 1 1 d . . . . .
H6A H 0.539968 0.341334 0.787396 0.056 Uiso 1 1 calc R U . . .
H6B H 0.492002 0.386231 0.842127 0.056 Uiso 1 1 calc R U . . .
C7 C 0.1753(4) 0.3505(4) 0.5801(3) 0.0445(19) Uani 1 1 d . . . . .
C8 C 0.1310(4) 0.3971(4) 0.6306(4) 0.073(2) Uani 1 1 d . . . . .
H8A H 0.116374 0.365693 0.667282 0.088 Uiso 1 1 calc R U . . .
H8B H 0.080976 0.418305 0.611836 0.088 Uiso 1 1 calc R U . . .
H8C H 0.167137 0.437331 0.645013 0.088 Uiso 1 1 calc R U . . .
C9 C 0.1875(5) 0.3978(4) 0.5211(3) 0.076(3) Uani 1 1 d . . . . .
H9A H 0.230976 0.434299 0.529119 0.091 Uiso 1 1 calc R U . . .
H9B H 0.136163 0.423790 0.510914 0.091 Uiso 1 1 calc R U . . .
H9C H 0.203159 0.366177 0.484777 0.091 Uiso 1 1 calc R U . . .
C10 C 0.1216(5) 0.2825(4) 0.5653(4) 0.100(3) Uani 1 1 d . . . . .
H10A H 0.142617 0.257408 0.526814 0.121 Uiso 1 1 calc R U . . .
H10B H 0.064921 0.298484 0.557756 0.121 Uiso 1 1 calc R U . . .
H10C H 0.123158 0.248059 0.601745 0.121 Uiso 1 1 calc R U . . .
C11 C 0.3393(5) 0.2656(4) 0.5624(3) 0.052(2) Uani 1 1 d . . . . .
C12 C 0.4190(5) 0.2454(5) 0.5993(4) 0.086(3) Uani 1 1 d . . . . .
H12A H 0.446674 0.291075 0.613019 0.103 Uiso 1 1 calc R U . . .
H12B H 0.455525 0.217018 0.571065 0.103 Uiso 1 1 calc R U . . .
H12C H 0.405096 0.215472 0.637055 0.103 Uiso 1 1 calc R U . . .
C13 C 0.3666(5) 0.3070(4) 0.5029(4) 0.081(3) Uani 1 1 d . . . . .
H13A H 0.407833 0.277500 0.479982 0.097 Uiso 1 1 calc R U . . .
H13B H 0.390579 0.354810 0.515444 0.097 Uiso 1 1 calc R U . . .
H13C H 0.319221 0.315556 0.474889 0.097 Uiso 1 1 calc R U . . .
C14 C 0.2957(7) 0.1949(5) 0.5386(5) 0.143(5) Uani 1 1 d . . . . .
H14A H 0.327548 0.172661 0.503538 0.172 Uiso 1 1 calc R U . . .
H14B H 0.240669 0.207630 0.523051 0.172 Uiso 1 1 calc R U . . .
H14C H 0.291207 0.159263 0.574035 0.172 Uiso 1 1 calc R U . . .
C15 C 0.4734(4) 0.5331(4) 0.8003(3) 0.0432(19) Uani 1 1 d . . . . .
C16 C 0.3943(5) 0.5179(4) 0.8396(3) 0.075(3) Uani 1 1 d . . . . .
H16A H 0.387420 0.556797 0.872138 0.090 Uiso 1 1 calc R U . . .
H16B H 0.398743 0.469472 0.860847 0.090 Uiso 1 1 calc R U . . .
H16C H 0.346702 0.517843 0.810800 0.090 Uiso 1 1 calc R U . . .
C17 C 0.4588(4) 0.6056(4) 0.7637(3) 0.060(2) Uani 1 1 d . . . . .
H17A H 0.445699 0.645344 0.794223 0.072 Uiso 1 1 calc R U . . .
H17B H 0.412823 0.599144 0.733778 0.072 Uiso 1 1 calc R U . . .
H17C H 0.508402 0.618855 0.739613 0.072 Uiso 1 1 calc R U . . .
C18 C 0.5476(5) 0.5425(4) 0.8461(4) 0.087(3) Uani 1 1 d . . . . .
H18A H 0.531917 0.574570 0.882133 0.105 Uiso 1 1 calc R U . . .
H18B H 0.593418 0.565130 0.822703 0.105 Uiso 1 1 calc R U . . .
H18C H 0.564306 0.493773 0.862497 0.105 Uiso 1 1 calc R U . . .
C19 C 0.5891(4) 0.4526(4) 0.7044(4) 0.056(2) Uani 1 1 d . . . . .
C20 C 0.5869(5) 0.3865(4) 0.6587(4) 0.074(3) Uani 1 1 d . . . . .
H20A H 0.577997 0.340762 0.683254 0.089 Uiso 1 1 calc R U . . .
H20B H 0.639240 0.383150 0.635574 0.089 Uiso 1 1 calc R U . . .
H20C H 0.542040 0.393028 0.627784 0.089 Uiso 1 1 calc R U . . .
C21 C 0.5996(5) 0.5232(4) 0.6639(4) 0.070(2) Uani 1 1 d . . . . .
H21A H 0.549161 0.532493 0.639460 0.084 Uiso 1 1 calc R U . . .
H21B H 0.645683 0.516740 0.634135 0.084 Uiso 1 1 calc R U . . .
H21C H 0.610588 0.565493 0.692274 0.084 Uiso 1 1 calc R U . . .
C22 C 0.6652(4) 0.4441(5) 0.7494(4) 0.087(3) Uani 1 1 d . . . . .
H22A H 0.714014 0.433221 0.723576 0.104 Uiso 1 1 calc R U . . .
H22B H 0.655538 0.403391 0.779743 0.104 Uiso 1 1 calc R U . . .
H22C H 0.673659 0.490431 0.773243 0.104 Uiso 1 1 calc R U . . .
C23 C 0.2959(4) 0.7313(3) 0.4315(3) 0.0331(17) Uani 1 1 d . . . . .
H23A H 0.242079 0.722460 0.410795 0.040 Uiso 1 1 calc R U . . .
H23B H 0.297811 0.783735 0.445855 0.040 Uiso 1 1 calc R U . . .
C24 C 0.3639(4) 0.7171(3) 0.3840(3) 0.0313(15) Uani 1 1 d . . . . .
C25 C 0.3852(4) 0.7546(3) 0.3290(3) 0.0379(16) Uani 1 1 d . . . . .
H25 H 0.359678 0.798036 0.312464 0.046 Uiso 1 1 calc R U . . .
C26 C 0.4528(4) 0.7161(4) 0.3015(3) 0.047(2) Uani 1 1 d . . . . .
H26 H 0.480400 0.728441 0.262748 0.056 Uiso 1 1 calc R U . . .
C27 C 0.4707(4) 0.6572(3) 0.3419(3) 0.0360(17) Uani 1 1 d . . . . .
C28 C 0.5413(4) 0.6042(3) 0.3430(3) 0.0399(18) Uani 1 1 d . . . . .
H28A H 0.590648 0.629488 0.360084 0.048 Uiso 1 1 calc R U . . .
H28B H 0.553485 0.587311 0.298786 0.048 Uiso 1 1 calc R U . . .
C29 C 0.3665(4) 0.7285(3) 0.5600(3) 0.0299(15) Uani 1 1 d . . . . .
C30 C 0.4458(4) 0.7502(4) 0.5273(3) 0.0453(19) Uani 1 1 d . . . . .
H30A H 0.482185 0.774476 0.558343 0.054 Uiso 1 1 calc R U . . .
H30B H 0.433878 0.784614 0.491952 0.054 Uiso 1 1 calc R U . . .
H30C H 0.472677 0.705711 0.510194 0.054 Uiso 1 1 calc R U . . .
C31 C 0.3882(4) 0.6821(3) 0.6199(3) 0.051(2) Uani 1 1 d . . . . .
H31A H 0.337594 0.668324 0.642489 0.061 Uiso 1 1 calc R U . . .
H31B H 0.423280 0.711347 0.648543 0.061 Uiso 1 1 calc R U . . .
H31C H 0.417387 0.636992 0.606665 0.061 Uiso 1 1 calc R U . . .
C32 C 0.3237(4) 0.7983(4) 0.5834(3) 0.059(2) Uani 1 1 d . . . . .
H32A H 0.364097 0.831571 0.603244 0.071 Uiso 1 1 calc R U . . .
H32B H 0.281746 0.784988 0.615102 0.071 Uiso 1 1 calc R U . . .
H32C H 0.297736 0.823501 0.546944 0.071 Uiso 1 1 calc R U . . .
C33 C 0.2002(3) 0.6526(3) 0.5282(3) 0.0327(16) Uani 1 1 d . . . . .
C34 C 0.1576(3) 0.6064(3) 0.4763(3) 0.0400(18) Uani 1 1 d . . . . .
H34A H 0.152847 0.635814 0.436830 0.048 Uiso 1 1 calc R U . . .
H34B H 0.102659 0.592149 0.491095 0.048 Uiso 1 1 calc R U . . .
H34C H 0.189988 0.561619 0.467637 0.048 Uiso 1 1 calc R U . . .
C35 C 0.2007(4) 0.6052(4) 0.5910(3) 0.049(2) Uani 1 1 d . . . . .
H35A H 0.215661 0.636694 0.627488 0.059 Uiso 1 1 calc R U . . .
H35B H 0.240731 0.564832 0.586703 0.059 Uiso 1 1 calc R U . . .
H35C H 0.145866 0.584129 0.598075 0.059 Uiso 1 1 calc R U . . .
C36 C 0.1471(4) 0.7225(3) 0.5392(3) 0.0513(19) Uani 1 1 d . . . . .
H36A H 0.151175 0.755220 0.501671 0.062 Uiso 1 1 calc R U . . .
H36B H 0.166691 0.748924 0.577400 0.062 Uiso 1 1 calc R U . . .
H36C H 0.089664 0.707835 0.545463 0.062 Uiso 1 1 calc R U . . .
C37 C 0.6128(4) 0.5110(3) 0.4411(3) 0.0414(17) Uani 1 1 d . . . . .
C38 C 0.6121(4) 0.5747(4) 0.4892(3) 0.0547(19) Uani 1 1 d . . . . .
H38A H 0.562751 0.571250 0.516017 0.066 Uiso 1 1 calc R U . . .
H38B H 0.612007 0.622095 0.466081 0.066 Uiso 1 1 calc R U . . .
H38C H 0.661066 0.571710 0.516482 0.066 Uiso 1 1 calc R U . . .
C39 C 0.6108(4) 0.4383(4) 0.4790(3) 0.0583(19) Uani 1 1 d . . . . .
H39A H 0.621650 0.396616 0.449943 0.070 Uiso 1 1 calc R U . . .
H39B H 0.556576 0.432069 0.498743 0.070 Uiso 1 1 calc R U . . .
H39C H 0.652913 0.439568 0.512661 0.070 Uiso 1 1 calc R U . . .
C40 C 0.6953(4) 0.5162(4) 0.4030(4) 0.064(2) Uani 1 1 d . . . . .
H40A H 0.741547 0.511822 0.432875 0.077 Uiso 1 1 calc R U . . .
H40B H 0.698124 0.564128 0.380804 0.077 Uiso 1 1 calc R U . . .
H40C H 0.697819 0.475906 0.371416 0.077 Uiso 1 1 calc R U . . .
C41 C 0.5026(4) 0.4446(4) 0.3349(3) 0.0455(18) Uani 1 1 d . . . . .
C42 C 0.4386(5) 0.4712(4) 0.2859(3) 0.062(2) Uani 1 1 d . . . . .
H42A H 0.390240 0.490155 0.308577 0.075 Uiso 1 1 calc R U . . .
H42B H 0.422466 0.429502 0.258338 0.075 Uiso 1 1 calc R U . . .
H42C H 0.462338 0.510741 0.259429 0.075 Uiso 1 1 calc R U . . .
C43 C 0.4674(5) 0.3774(4) 0.3699(4) 0.063(2) Uani 1 1 d . . . . .
H43A H 0.457299 0.337373 0.338979 0.075 Uiso 1 1 calc R U . . .
H43B H 0.415718 0.391162 0.390839 0.075 Uiso 1 1 calc R U . . .
H43C H 0.506743 0.360338 0.402398 0.075 Uiso 1 1 calc R U . . .
C44 C 0.5817(4) 0.4229(4) 0.2991(3) 0.070(2) Uani 1 1 d . . . . .
H44A H 0.608053 0.467635 0.281983 0.084 Uiso 1 1 calc R U . . .
H44B H 0.568020 0.389294 0.263559 0.084 Uiso 1 1 calc R U . . .
H44C H 0.619269 0.397822 0.328759 0.084 Uiso 1 1 calc R U . . .
C45 C 0.2538(6) 0.7204(6) 0.8416(5) 0.105(3) Uani 1 1 d . . . . .
H45A H 0.225661 0.677761 0.862018 0.126 Uiso 1 1 calc R U . A 1
H45B H 0.310402 0.723790 0.858671 0.126 Uiso 1 1 calc R U . A 1
C46 C 0.2547(7) 0.7122(6) 0.7711(4) 0.114(4) Uani 1 1 d . . . . .
H46A H 0.250634 0.659305 0.758524 0.137 Uiso 1 1 calc R U . . .
H46B H 0.305458 0.733522 0.752503 0.137 Uiso 1 1 calc R U . . .
C47 C 0.1797(6) 0.7551(7) 0.7491(4) 0.105(4) Uani 1 1 d . . . . .
H47A H 0.192998 0.785136 0.710674 0.126 Uiso 1 1 calc R U . . .
H47B H 0.134642 0.720461 0.738037 0.126 Uiso 1 1 calc R U . . .
C48 C 0.1557(6) 0.8016(6) 0.8002(6) 0.118(4) Uani 1 1 d . . . . .
H48A H 0.098287 0.790627 0.812588 0.142 Uiso 1 1 calc R U . A 1
H48B H 0.158745 0.854253 0.786544 0.142 Uiso 1 1 calc R U . A 1
C49 C 0.4418(9) 0.9479(7) 0.3898(8) 0.214(8) Uani 1 1 d D . . B 1
H49A H 0.485273 0.970070 0.362644 0.257 Uiso 1 1 calc R U . B 1
H49B H 0.443571 0.893251 0.384972 0.257 Uiso 1 1 calc R U . B 1
C50 C 0.4537(10) 0.9698(7) 0.4596(8) 0.210(8) Uani 1 1 d D . . B 1
H50A H 0.461116 0.924996 0.486651 0.251 Uiso 1 1 calc R U . B 1
H50B H 0.502800 1.001755 0.464339 0.251 Uiso 1 1 calc R U . B 1
C51 C 0.3784(12) 1.0108(8) 0.4793(7) 0.279(12) Uani 1 1 d D . . B 1
H51A H 0.392745 1.061769 0.493130 0.334 Uiso 1 1 calc R U . B 1
H51B H 0.351092 0.985054 0.515446 0.334 Uiso 1 1 calc R U . B 1
C52 C 0.3222(10) 1.0134(8) 0.4217(8) 0.311(14) Uani 1 1 d D . . B 1
H52A H 0.269365 0.988646 0.431514 0.373 Uiso 1 1 calc R U . B 1
H52B H 0.311035 1.065430 0.409191 0.373 Uiso 1 1 calc R U . B 1
#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, 2018)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXS Version 2013/1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2015)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.3'
#==============================================================================
# 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 N5 1.729(5) . ?
Mo1 N3 1.991(5) . ?
Mo1 N1 2.153(5) . ?
Mo1 P1 2.4871(18) . ?
Mo1 P2 2.5103(18) . ?
Mo1 K1 3.7575(16) . ?
Mo2 N7 1.686(6) . ?
Mo2 N4 2.012(5) . ?
Mo2 N2 2.143(5) . ?
Mo2 P3 2.4982(17) . ?
Mo2 P4 2.5063(18) . ?
Mo2 K1 3.7538(16) 2_564 ?
K1 N6 2.918(8) . ?
K1 N5 2.928(7) . ?
K1 N7 2.942(8) 2_565 ?
K1 N8 2.956(14) 2_565 ?
K1 C24 2.965(6) 2_565 ?
K1 N1 2.999(5) . ?
K1 C2 3.042(6) . ?
K1 N2 3.048(5) 2_565 ?
K1 C25 3.287(6) 2_565 ?
K1 C5 3.406(6) . ?
K1 C27 3.427(6) 2_565 ?
K1 C23 3.457(6) 2_565 ?
P1 C1 1.852(6) . ?
P1 C11 1.862(7) . ?
P1 C7 1.879(7) . ?
P2 C6 1.871(6) . ?
P2 C15 1.877(7) . ?
P2 C19 1.882(7) . ?
P3 C23 1.853(6) . ?
P3 C33 1.860(6) . ?
P3 C29 1.882(6) . ?
P4 C28 1.858(6) . ?
P4 C37 1.862(7) . ?
P4 C41 1.884(7) . ?
O1 C48 1.415(11) . ?
O1 C45 1.469(11) . ?
O2 C52 1.402(6) . ?
O2 C49 1.423(6) . ?
N1 C5 1.374(7) . ?
N1 C2 1.391(7) . ?
N2 C27 1.373(7) . ?
N2 C24 1.394(7) . ?
N3 N4 1.177(5) . ?
N5 N6 1.116(9) . ?
N7 N8 1.013(14) . ?
C1 C2 1.496(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.373(8) . ?
C3 C4 1.409(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.379(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.474(8) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C9 1.509(9) . ?
C7 C8 1.526(9) . ?
C7 C10 1.536(9) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.511(9) . ?
C11 C14 1.539(10) . ?
C11 C12 1.550(10) . ?
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 C17 1.531(8) . ?
C15 C18 1.547(9) . ?
C15 C16 1.550(9) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.524(9) . ?
C19 C21 1.535(9) . ?
C19 C22 1.560(8) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.504(8) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.375(8) . ?
C25 C26 1.420(8) . ?
C25 H25 0.9500 . ?
C26 C27 1.384(8) . ?
C26 H26 0.9500 . ?
C27 C28 1.494(8) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C30 1.510(8) . ?
C29 C32 1.517(8) . ?
C29 C31 1.541(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.530(8) . ?
C33 C36 1.544(8) . ?
C33 C35 1.561(8) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.522(8) . ?
C37 C39 1.529(8) . ?
C37 C40 1.562(9) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C43 1.524(9) . ?
C41 C42 1.534(9) . ?
C41 C44 1.539(8) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.474(10) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.515(11) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C47 C48 1.408(11) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.517(7) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.488(6) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.508(7) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 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
N5 Mo1 N3 99.4(3) . . ?
N5 Mo1 N1 101.6(3) . . ?
N3 Mo1 N1 158.75(18) . . ?
N5 Mo1 P1 99.3(2) . . ?
N3 Mo1 P1 96.54(14) . . ?
N1 Mo1 P1 76.66(14) . . ?
N5 Mo1 P2 97.1(2) . . ?
N3 Mo1 P2 103.54(14) . . ?
N1 Mo1 P2 77.39(14) . . ?
P1 Mo1 P2 151.58(6) . . ?
N5 Mo1 K1 48.9(2) . . ?
N3 Mo1 K1 147.29(15) . . ?
N1 Mo1 K1 52.90(13) . . ?
P1 Mo1 K1 83.30(5) . . ?
P2 Mo1 K1 90.22(5) . . ?
N7 Mo2 N4 101.2(3) . . ?
N7 Mo2 N2 102.9(3) . . ?
N4 Mo2 N2 155.70(18) . . ?
N7 Mo2 P3 100.7(3) . . ?
N4 Mo2 P3 95.99(13) . . ?
N2 Mo2 P3 76.63(13) . . ?
N7 Mo2 P4 97.4(3) . . ?
N4 Mo2 P4 102.85(13) . . ?
N2 Mo2 P4 77.00(13) . . ?
P3 Mo2 P4 150.68(6) . . ?
N7 Mo2 K1 49.1(3) . 2_564 ?
N4 Mo2 K1 148.74(13) . 2_564 ?
N2 Mo2 K1 54.29(13) . 2_564 ?
P3 Mo2 K1 82.63(5) . 2_564 ?
P4 Mo2 K1 92.24(5) . 2_564 ?
N6 K1 N5 22.02(19) . . ?
N6 K1 N7 96.5(2) . 2_565 ?
N5 K1 N7 115.55(16) . 2_565 ?
N6 K1 N8 80.4(3) . 2_565 ?
N5 K1 N8 97.3(3) . 2_565 ?
N7 K1 N8 19.8(3) 2_565 2_565 ?
N6 K1 C24 158.2(2) . 2_565 ?
N5 K1 C24 162.32(19) . 2_565 ?
N7 K1 C24 79.31(17) 2_565 2_565 ?
N8 K1 C24 98.5(3) 2_565 2_565 ?
N6 K1 N1 83.1(2) . . ?
N5 K1 N1 61.24(14) . . ?
N7 K1 N1 145.66(18) 2_565 . ?
N8 K1 N1 131.2(3) 2_565 . ?
C24 K1 N1 112.43(15) 2_565 . ?
N6 K1 C2 101.0(2) . . ?
N5 K1 C2 79.65(16) . . ?
N7 K1 C2 157.1(2) 2_565 . ?
N8 K1 C2 154.1(3) 2_565 . ?
C24 K1 C2 89.43(17) 2_565 . ?
N1 K1 C2 26.61(14) . . ?
N6 K1 N2 134.3(2) . 2_565 ?
N5 K1 N2 152.93(16) . 2_565 ?
N7 K1 N2 60.25(14) 2_565 2_565 ?
N8 K1 N2 79.9(3) 2_565 2_565 ?
C24 K1 N2 26.76(13) 2_565 2_565 ?
N1 K1 N2 138.86(13) . 2_565 ?
C2 K1 N2 114.19(15) . 2_565 ?
N6 K1 C25 142.3(2) . 2_565 ?
N5 K1 C25 137.61(17) . 2_565 ?
N7 K1 C25 101.03(16) 2_565 2_565 ?
N8 K1 C25 120.8(3) 2_565 2_565 ?
C24 K1 C25 24.72(14) 2_565 2_565 ?
N1 K1 C25 99.74(15) . 2_565 ?
C2 K1 C25 73.52(16) . 2_565 ?
N2 K1 C25 41.56(14) 2_565 2_565 ?
N6 K1 C5 95.8(2) . . ?
N5 K1 C5 75.97(16) . . ?
N7 K1 C5 124.07(19) 2_565 . ?
N8 K1 C5 114.4(3) 2_565 . ?
C24 K1 C5 104.35(17) 2_565 . ?
N1 K1 C5 23.70(13) . . ?
C2 K1 C5 39.77(16) . . ?
N2 K1 C5 129.89(15) 2_565 . ?
C25 K1 C5 101.42(16) 2_565 . ?
N6 K1 C27 118.2(2) . 2_565 ?
N5 K1 C27 131.65(18) . 2_565 ?
N7 K1 C27 74.28(16) 2_565 2_565 ?
N8 K1 C27 92.0(3) 2_565 2_565 ?
C24 K1 C27 39.95(17) 2_565 2_565 ?
N1 K1 C27 135.76(15) . 2_565 ?
C2 K1 C27 109.33(17) . 2_565 ?
N2 K1 C27 23.56(13) 2_565 2_565 ?
C25 K1 C27 39.17(15) 2_565 2_565 ?
C5 K1 C27 140.45(16) . 2_565 ?
N6 K1 C23 170.7(2) . 2_565 ?
N5 K1 C23 161.69(16) . 2_565 ?
N7 K1 C23 75.18(16) 2_565 2_565 ?
N8 K1 C23 90.6(3) 2_565 2_565 ?
C24 K1 C23 25.65(15) 2_565 2_565 ?
N1 K1 C23 101.28(14) . 2_565 ?
C2 K1 C23 86.02(16) . 2_565 ?
N2 K1 C23 44.88(13) 2_565 2_565 ?
C25 K1 C23 45.55(14) 2_565 2_565 ?
C5 K1 C23 85.72(15) . 2_565 ?
C27 K1 C23 64.11(15) 2_565 2_565 ?
C1 P1 C11 102.7(3) . . ?
C1 P1 C7 102.8(3) . . ?
C11 P1 C7 111.8(3) . . ?
C1 P1 Mo1 103.1(2) . . ?
C11 P1 Mo1 109.6(2) . . ?
C7 P1 Mo1 124.0(2) . . ?
C6 P2 C15 104.1(3) . . ?
C6 P2 C19 102.6(3) . . ?
C15 P2 C19 111.4(3) . . ?
C6 P2 Mo1 102.1(2) . . ?
C15 P2 Mo1 120.4(2) . . ?
C19 P2 Mo1 113.6(2) . . ?
C23 P3 C33 103.3(3) . . ?
C23 P3 C29 102.4(3) . . ?
C33 P3 C29 112.1(3) . . ?
C23 P3 Mo2 102.5(2) . . ?
C33 P3 Mo2 121.7(2) . . ?
C29 P3 Mo2 111.9(2) . . ?
C28 P4 C37 101.9(3) . . ?
C28 P4 C41 103.8(3) . . ?
C37 P4 C41 111.1(3) . . ?
C28 P4 Mo2 103.1(2) . . ?
C37 P4 Mo2 115.3(2) . . ?
C41 P4 Mo2 119.0(2) . . ?
C48 O1 C45 107.8(8) . . ?
C52 O2 C49 114.0(13) . . ?
C5 N1 C2 106.8(5) . . ?
C5 N1 Mo1 127.3(4) . . ?
C2 N1 Mo1 125.8(4) . . ?
C5 N1 K1 95.0(3) . . ?
C2 N1 K1 78.4(3) . . ?
Mo1 N1 K1 92.17(16) . . ?
C27 N2 C24 107.2(5) . . ?
C27 N2 Mo2 126.8(4) . . ?
C24 N2 Mo2 124.9(4) . . ?
C27 N2 K1 93.9(3) . 2_564 ?
C24 N2 K1 73.3(3) . 2_564 ?
Mo2 N2 K1 90.90(15) . 2_564 ?
N4 N3 Mo1 174.0(5) . . ?
N3 N4 Mo2 167.8(4) . . ?
N6 N5 Mo1 176.2(8) . . ?
N6 N5 K1 78.5(6) . . ?
Mo1 N5 K1 104.7(3) . . ?
N5 N6 K1 79.5(6) . . ?
N8 N7 Mo2 173.9(13) . . ?
N8 N7 K1 80.9(11) . 2_564 ?
Mo2 N7 K1 105.2(3) . 2_564 ?
N7 N8 K1 79.3(11) . 2_564 ?
C2 C1 P1 110.1(4) . . ?
C2 C1 K1 59.2(3) . . ?
P1 C1 K1 100.1(2) . . ?
C2 C1 H1A 109.6 . . ?
P1 C1 H1A 109.6 . . ?
K1 C1 H1A 58.5 . . ?
C2 C1 H1B 109.6 . . ?
P1 C1 H1B 109.6 . . ?
K1 C1 H1B 150.3 . . ?
H1A C1 H1B 108.2 . . ?
C3 C2 N1 109.9(5) . . ?
C3 C2 C1 130.5(6) . . ?
N1 C2 C1 119.6(5) . . ?
C3 C2 K1 97.3(4) . . ?
N1 C2 K1 75.0(3) . . ?
C1 C2 K1 95.8(4) . . ?
C2 C3 C4 106.3(5) . . ?
C2 C3 K1 59.7(3) . . ?
C4 C3 K1 86.6(3) . . ?
C2 C3 H3 126.9 . . ?
C4 C3 H3 126.9 . . ?
K1 C3 H3 118.0 . . ?
C5 C4 C3 108.0(6) . . ?
C5 C4 H4 126.0 . . ?
C3 C4 H4 126.0 . . ?
N1 C5 C4 109.1(6) . . ?
N1 C5 C6 118.9(5) . . ?
C4 C5 C6 131.4(6) . . ?
N1 C5 K1 61.3(3) . . ?
C4 C5 K1 90.6(4) . . ?
C6 C5 K1 118.0(4) . . ?
C5 C6 P2 112.5(4) . . ?
C5 C6 H6A 109.1 . . ?
P2 C6 H6A 109.1 . . ?
C5 C6 H6B 109.1 . . ?
P2 C6 H6B 109.1 . . ?
H6A C6 H6B 107.8 . . ?
C9 C7 C8 108.2(6) . . ?
C9 C7 C10 111.1(6) . . ?
C8 C7 C10 108.0(6) . . ?
C9 C7 P1 109.5(5) . . ?
C8 C7 P1 105.7(5) . . ?
C10 C7 P1 114.1(5) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 C14 106.3(7) . . ?
C13 C11 C12 105.9(6) . . ?
C14 C11 C12 110.6(7) . . ?
C13 C11 P1 110.8(5) . . ?
C14 C11 P1 116.0(6) . . ?
C12 C11 P1 106.8(5) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C17 C15 C18 109.6(6) . . ?
C17 C15 C16 106.5(6) . . ?
C18 C15 C16 110.0(6) . . ?
C17 C15 P2 110.9(4) . . ?
C18 C15 P2 113.4(5) . . ?
C16 C15 P2 106.3(4) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C21 107.9(6) . . ?
C20 C19 C22 108.5(6) . . ?
C21 C19 C22 108.8(6) . . ?
C20 C19 P2 104.5(5) . . ?
C21 C19 P2 109.4(5) . . ?
C22 C19 P2 117.3(5) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 P3 109.7(4) . . ?
C24 C23 K1 58.6(3) . 2_564 ?
P3 C23 K1 101.4(2) . 2_564 ?
C24 C23 H23A 109.7 . . ?
P3 C23 H23A 109.7 . . ?
K1 C23 H23A 58.2 2_564 . ?
C24 C23 H23B 109.7 . . ?
P3 C23 H23B 109.7 . . ?
K1 C23 H23B 148.8 2_564 . ?
H23A C23 H23B 108.2 . . ?
C25 C24 N2 109.3(5) . . ?
C25 C24 C23 130.5(6) . . ?
N2 C24 C23 120.1(5) . . ?
C25 C24 K1 90.9(4) . 2_564 ?
N2 C24 K1 80.0(3) . 2_564 ?
C23 C24 K1 95.8(4) . 2_564 ?
C24 C25 C26 107.0(6) . . ?
C24 C25 K1 64.4(3) . 2_564 ?
C26 C25 K1 88.6(4) . 2_564 ?
C24 C25 H25 126.5 . . ?
C26 C25 H25 126.5 . . ?
K1 C25 H25 112.5 2_564 . ?
C27 C26 C25 107.0(6) . . ?
C27 C26 H26 126.5 . . ?
C25 C26 H26 126.5 . . ?
N2 C27 C26 109.5(6) . . ?
N2 C27 C28 118.7(5) . . ?
C26 C27 C28 131.4(6) . . ?
N2 C27 K1 62.5(3) . 2_564 ?
C26 C27 K1 83.5(4) . 2_564 ?
C28 C27 K1 123.3(4) . 2_564 ?
C27 C28 P4 110.2(4) . . ?
C27 C28 H28A 109.6 . . ?
P4 C28 H28A 109.6 . . ?
C27 C28 H28B 109.6 . . ?
P4 C28 H28B 109.6 . . ?
H28A C28 H28B 108.1 . . ?
C30 C29 C32 108.8(5) . . ?
C30 C29 C31 108.1(5) . . ?
C32 C29 C31 107.2(5) . . ?
C30 C29 P3 106.9(4) . . ?
C32 C29 P3 116.5(4) . . ?
C31 C29 P3 109.1(4) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C36 107.1(5) . . ?
C34 C33 C35 107.2(5) . . ?
C36 C33 C35 109.0(5) . . ?
C34 C33 P3 107.6(4) . . ?
C36 C33 P3 116.3(4) . . ?
C35 C33 P3 109.2(4) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C39 107.8(5) . . ?
C38 C37 C40 107.2(5) . . ?
C39 C37 C40 109.4(5) . . ?
C38 C37 P4 104.7(4) . . ?
C39 C37 P4 110.4(5) . . ?
C40 C37 P4 116.9(5) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C43 C41 C42 108.1(6) . . ?
C43 C41 C44 110.1(6) . . ?
C42 C41 C44 108.9(6) . . ?
C43 C41 P4 108.9(5) . . ?
C42 C41 P4 106.5(4) . . ?
C44 C41 P4 114.1(5) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O1 C45 C46 104.7(8) . . ?
O1 C45 H45A 110.8 . . ?
C46 C45 H45A 110.8 . . ?
O1 C45 H45B 110.8 . . ?
C46 C45 H45B 110.8 . . ?
H45A C45 H45B 108.9 . . ?
C45 C46 C47 104.0(8) . . ?
C45 C46 H46A 111.0 . . ?
C47 C46 H46A 111.0 . . ?
C45 C46 H46B 111.0 . . ?
C47 C46 H46B 111.0 . . ?
H46A C46 H46B 109.0 . . ?
C48 C47 C46 107.4(9) . . ?
C48 C47 H47A 110.2 . . ?
C46 C47 H47A 110.2 . . ?
C48 C47 H47B 110.2 . . ?
C46 C47 H47B 110.2 . . ?
H47A C47 H47B 108.5 . . ?
C47 C48 O1 109.3(9) . . ?
C47 C48 H48A 109.8 . . ?
O1 C48 H48A 109.8 . . ?
C47 C48 H48B 109.8 . . ?
O1 C48 H48B 109.8 . . ?
H48A C48 H48B 108.3 . . ?
O2 C49 C50 105.8(11) . . ?
O2 C49 H49A 110.6 . . ?
C50 C49 H49A 110.6 . . ?
O2 C49 H49B 110.6 . . ?
C50 C49 H49B 110.6 . . ?
H49A C49 H49B 108.7 . . ?
C51 C50 C49 106.6(11) . . ?
C51 C50 H50A 110.4 . . ?
C49 C50 H50A 110.4 . . ?
C51 C50 H50B 110.4 . . ?
C49 C50 H50B 110.4 . . ?
H50A C50 H50B 108.6 . . ?
C50 C51 C52 107.3(12) . . ?
C50 C51 H51A 110.3 . . ?
C52 C51 H51A 110.3 . . ?
C50 C51 H51B 110.3 . . ?
C52 C51 H51B 110.3 . . ?
H51A C51 H51B 108.5 . . ?
O2 C52 C51 106.4(13) . . ?
O2 C52 H52A 110.5 . . ?
C51 C52 H52A 110.5 . . ?
O2 C52 H52B 110.5 . . ?
C51 C52 H52B 110.5 . . ?
H52A C52 H52B 108.6 . . ?
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
N3 Mo1 N5 K1 170.9(2) . . . . ?
N1 Mo1 N5 K1 -5.6(3) . . . . ?
P1 Mo1 N5 K1 72.6(2) . . . . ?
P2 Mo1 N5 K1 -84.1(2) . . . . ?
N4 Mo2 N7 K1 168.7(2) . . . 2_564 ?
N2 Mo2 N7 K1 -8.2(3) . . . 2_564 ?
P3 Mo2 N7 K1 70.3(3) . . . 2_564 ?
P4 Mo2 N7 K1 -86.5(2) . . . 2_564 ?
C11 P1 C1 C2 92.7(5) . . . . ?
C7 P1 C1 C2 -151.2(5) . . . . ?
Mo1 P1 C1 C2 -21.2(5) . . . . ?
C11 P1 C1 K1 153.4(3) . . . . ?
C7 P1 C1 K1 -90.4(3) . . . . ?
Mo1 P1 C1 K1 39.5(2) . . . . ?
C5 N1 C2 C3 -0.7(7) . . . . ?
Mo1 N1 C2 C3 -176.7(4) . . . . ?
K1 N1 C2 C3 -92.4(5) . . . . ?
C5 N1 C2 C1 179.9(5) . . . . ?
Mo1 N1 C2 C1 3.9(8) . . . . ?
K1 N1 C2 C1 88.2(5) . . . . ?
C5 N1 C2 K1 91.8(4) . . . . ?
Mo1 N1 C2 K1 -84.2(4) . . . . ?
P1 C1 C2 C3 -165.3(6) . . . . ?
K1 C1 C2 C3 104.8(7) . . . . ?
P1 C1 C2 N1 13.9(7) . . . . ?
K1 C1 C2 N1 -76.0(5) . . . . ?
P1 C1 C2 K1 89.9(4) . . . . ?
N1 C2 C3 C4 0.6(7) . . . . ?
C1 C2 C3 C4 179.9(6) . . . . ?
K1 C2 C3 C4 -76.0(5) . . . . ?
N1 C2 C3 K1 76.6(4) . . . . ?
C1 C2 C3 K1 -104.1(7) . . . . ?
C2 C3 C4 C5 -0.3(7) . . . . ?
K1 C3 C4 C5 -57.4(4) . . . . ?
C2 N1 C5 C4 0.4(7) . . . . ?
Mo1 N1 C5 C4 176.4(4) . . . . ?
K1 N1 C5 C4 79.8(5) . . . . ?
C2 N1 C5 C6 172.6(6) . . . . ?
Mo1 N1 C5 C6 -11.4(8) . . . . ?
K1 N1 C5 C6 -108.0(5) . . . . ?
C2 N1 C5 K1 -79.4(4) . . . . ?
Mo1 N1 C5 K1 96.5(4) . . . . ?
C3 C4 C5 N1 -0.1(7) . . . . ?
C3 C4 C5 C6 -170.9(7) . . . . ?
C3 C4 C5 K1 59.7(4) . . . . ?
N1 C5 C6 P2 15.4(8) . . . . ?
C4 C5 C6 P2 -174.4(6) . . . . ?
K1 C5 C6 P2 -55.5(6) . . . . ?
C15 P2 C6 C5 114.0(5) . . . . ?
C19 P2 C6 C5 -129.9(5) . . . . ?
Mo1 P2 C6 C5 -12.0(5) . . . . ?
C1 P1 C7 C9 -176.1(5) . . . . ?
C11 P1 C7 C9 -66.7(6) . . . . ?
Mo1 P1 C7 C9 68.2(6) . . . . ?
C1 P1 C7 C8 67.6(5) . . . . ?
C11 P1 C7 C8 177.0(5) . . . . ?
Mo1 P1 C7 C8 -48.2(5) . . . . ?
C1 P1 C7 C10 -50.9(6) . . . . ?
C11 P1 C7 C10 58.6(6) . . . . ?
Mo1 P1 C7 C10 -166.6(5) . . . . ?
C1 P1 C11 C13 179.0(5) . . . . ?
C7 P1 C11 C13 69.4(6) . . . . ?
Mo1 P1 C11 C13 -72.0(6) . . . . ?
C1 P1 C11 C14 57.7(7) . . . . ?
C7 P1 C11 C14 -51.9(8) . . . . ?
Mo1 P1 C11 C14 166.7(6) . . . . ?
C1 P1 C11 C12 -66.1(5) . . . . ?
C7 P1 C11 C12 -175.7(5) . . . . ?
Mo1 P1 C11 C12 43.0(5) . . . . ?
C6 P2 C15 C17 -173.4(5) . . . . ?
C19 P2 C15 C17 76.7(6) . . . . ?
Mo1 P2 C15 C17 -60.0(6) . . . . ?
C6 P2 C15 C18 62.9(6) . . . . ?
C19 P2 C15 C18 -47.0(6) . . . . ?
Mo1 P2 C15 C18 176.3(4) . . . . ?
C6 P2 C15 C16 -58.1(5) . . . . ?
C19 P2 C15 C16 -167.9(4) . . . . ?
Mo1 P2 C15 C16 55.3(5) . . . . ?
C6 P2 C19 C20 71.0(5) . . . . ?
C15 P2 C19 C20 -178.2(4) . . . . ?
Mo1 P2 C19 C20 -38.4(5) . . . . ?
C6 P2 C19 C21 -173.7(5) . . . . ?
C15 P2 C19 C21 -62.9(6) . . . . ?
Mo1 P2 C19 C21 76.9(5) . . . . ?
C6 P2 C19 C22 -49.2(7) . . . . ?
C15 P2 C19 C22 61.6(7) . . . . ?
Mo1 P2 C19 C22 -158.6(5) . . . . ?
C33 P3 C23 C24 -148.7(4) . . . . ?
C29 P3 C23 C24 94.7(4) . . . . ?
Mo2 P3 C23 C24 -21.4(4) . . . . ?
C33 P3 C23 K1 -88.2(3) . . . 2_564 ?
C29 P3 C23 K1 155.2(2) . . . 2_564 ?
Mo2 P3 C23 K1 39.08(19) . . . 2_564 ?
C27 N2 C24 C25 1.6(7) . . . . ?
Mo2 N2 C24 C25 -166.4(4) . . . . ?
K1 N2 C24 C25 -87.4(5) 2_564 . . . ?
C27 N2 C24 C23 179.8(5) . . . . ?
Mo2 N2 C24 C23 11.8(7) . . . . ?
K1 N2 C24 C23 90.9(5) 2_564 . . . ?
C27 N2 C24 K1 88.9(4) . . . 2_564 ?
Mo2 N2 C24 K1 -79.1(3) . . . 2_564 ?
P3 C23 C24 C25 -172.3(6) . . . . ?
K1 C23 C24 C25 96.1(7) 2_564 . . . ?
P3 C23 C24 N2 9.9(7) . . . . ?
K1 C23 C24 N2 -81.7(5) 2_564 . . . ?
P3 C23 C24 K1 91.6(3) . . . 2_564 ?
N2 C24 C25 C26 -0.3(7) . . . . ?
C23 C24 C25 C26 -178.3(6) . . . . ?
K1 C24 C25 C26 -80.0(5) 2_564 . . . ?
N2 C24 C25 K1 79.7(4) . . . 2_564 ?
C23 C24 C25 K1 -98.3(7) . . . 2_564 ?
C24 C25 C26 C27 -1.1(7) . . . . ?
K1 C25 C26 C27 -63.8(5) 2_564 . . . ?
C24 N2 C27 C26 -2.3(7) . . . . ?
Mo2 N2 C27 C26 165.5(4) . . . . ?
K1 N2 C27 C26 71.4(5) 2_564 . . . ?
C24 N2 C27 C28 171.4(5) . . . . ?
Mo2 N2 C27 C28 -20.9(8) . . . . ?
K1 N2 C27 C28 -114.9(5) 2_564 . . . ?
C24 N2 C27 K1 -73.7(4) . . . 2_564 ?
Mo2 N2 C27 K1 94.0(4) . . . 2_564 ?
C25 C26 C27 N2 2.1(7) . . . . ?
C25 C26 C27 C28 -170.5(6) . . . . ?
C25 C26 C27 K1 59.9(5) . . . 2_564 ?
N2 C27 C28 P4 23.4(7) . . . . ?
C26 C27 C28 P4 -164.5(6) . . . . ?
K1 C27 C28 P4 -51.0(6) 2_564 . . . ?
C37 P4 C28 C27 -135.8(5) . . . . ?
C41 P4 C28 C27 108.7(5) . . . . ?
Mo2 P4 C28 C27 -16.0(5) . . . . ?
C23 P3 C29 C30 -58.7(5) . . . . ?
C33 P3 C29 C30 -168.8(4) . . . . ?
Mo2 P3 C29 C30 50.5(4) . . . . ?
C23 P3 C29 C32 63.2(5) . . . . ?
C33 P3 C29 C32 -47.0(6) . . . . ?
Mo2 P3 C29 C32 172.3(4) . . . . ?
C23 P3 C29 C31 -175.3(4) . . . . ?
C33 P3 C29 C31 74.5(5) . . . . ?
Mo2 P3 C29 C31 -66.2(4) . . . . ?
C23 P3 C33 C34 68.3(5) . . . . ?
C29 P3 C33 C34 177.8(4) . . . . ?
Mo2 P3 C33 C34 -45.8(5) . . . . ?
C23 P3 C33 C36 -51.9(5) . . . . ?
C29 P3 C33 C36 57.7(5) . . . . ?
Mo2 P3 C33 C36 -166.0(4) . . . . ?
C23 P3 C33 C35 -175.7(4) . . . . ?
C29 P3 C33 C35 -66.1(5) . . . . ?
Mo2 P3 C33 C35 70.2(4) . . . . ?
C28 P4 C37 C38 73.6(5) . . . . ?
C41 P4 C37 C38 -176.4(4) . . . . ?
Mo2 P4 C37 C38 -37.2(5) . . . . ?
C28 P4 C37 C39 -170.7(4) . . . . ?
C41 P4 C37 C39 -60.6(5) . . . . ?
Mo2 P4 C37 C39 78.5(4) . . . . ?
C28 P4 C37 C40 -44.8(5) . . . . ?
C41 P4 C37 C40 65.2(5) . . . . ?
Mo2 P4 C37 C40 -155.6(4) . . . . ?
C28 P4 C41 C43 -170.4(5) . . . . ?
C37 P4 C41 C43 80.9(5) . . . . ?
Mo2 P4 C41 C43 -56.6(5) . . . . ?
C28 P4 C41 C42 -54.0(5) . . . . ?
C37 P4 C41 C42 -162.8(4) . . . . ?
Mo2 P4 C41 C42 59.7(5) . . . . ?
C28 P4 C41 C44 66.2(6) . . . . ?
C37 P4 C41 C44 -42.6(6) . . . . ?
Mo2 P4 C41 C44 179.9(4) . . . . ?
C48 O1 C45 C46 25.3(12) . . . . ?
O1 C45 C46 C47 -25.3(12) . . . . ?
C45 C46 C47 C48 17.1(13) . . . . ?
C46 C47 C48 O1 -1.7(13) . . . . ?
C45 O1 C48 C47 -14.8(13) . . . . ?
C52 O2 C49 C50 0.00(15) . . . . ?
O2 C49 C50 C51 0.1(15) . . . . ?
C49 C50 C51 C52 0.0(3) . . . . ?
C49 O2 C52 C51 0.0(3) . . . . ?
C50 C51 C52 O2 0.0(3) . . . . ?
#==============================================================================
# Additional structures and associated data_C44H84K1Mo2N8P4-2C4H8O identifiers
# should be added at this point if there is more than one 
# structure analysis in the 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_4Li-4C22H42IMoN2P2-3C4H10O
_database_code_depnum_ccdc_archive 'CCDC 1992845'
loop_
_audit_author_name
_audit_author_address
'Yoshiaki Tanabe'
;The University of Tokyo
Japan
;
_audit_update_record             
;
2020-05-01 deposited with the CCDC.	2020-05-21 downloaded from the CCDC.
;
#==============================================================================
# CHEMICAL DATA
_chemical_formula_sum            'C50 H99 I2 Li2 Mo2 N4 O1.5 P4'
_chemical_formula_moiety         'C50 H99 I2 Li2 Mo2 N4 O1.5 P4'
_chemical_formula_weight         1363.82
#==============================================================================
# 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                   15.1684(4)
_cell_length_b                   20.9015(6)
_cell_length_c                   21.1912(5)
_cell_angle_alpha                84.099(6)
_cell_angle_beta                 86.660(6)
_cell_angle_gamma                69.370(5)
_cell_volume                     6252.6(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    48771
_cell_measurement_theta_min      1.71
_cell_measurement_theta_max      27.49
_cell_measurement_temperature    183
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_F_000             2780.00
_exptl_absorpt_coefficient_mu    1.527
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.691
_exptl_absorpt_correction_T_max  0.858
#==============================================================================
# EXPERIMENTAL DATA
_diffrn_ambient_temperature      183
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            61357
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_av_R_equivalents  0.0368
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         1.812
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_reflns_number_total             28600
_reflns_number_gt                21838
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
#==============================================================================
# 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).
    O(3)-C(99)-C(100) solved isotropically.
    Z value in the checkCIF/PLATON report is based on the asymmetric
    unit that includes two crystallographically independent molecules.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0469
_refine_ls_wR_factor_ref         0.0829
_refine_ls_wR_factor_gt          0.0765
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         28600
_refine_ls_number_parameters     1206
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+23.1500P] 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          0.002
_refine_diff_density_max         2.36
_refine_diff_density_min         -0.88
_refine_ls_extinction_method     none
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 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)
;
Li Li -0.0003 0.0001
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Mo Mo -1.6832 0.6857
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
I I -0.4742 1.8119
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 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_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
I1 I 0.56710(2) 0.29898(2) 0.29974(2) 0.03265(7) Uani 1 1 d . . . . .
I2 I 0.27767(2) 0.29729(2) 0.23214(2) 0.03336(7) Uani 1 1 d . . . . .
I3 I 0.26313(3) 0.85659(2) 0.24719(2) 0.04354(8) Uani 1 1 d . . . . .
I4 I 0.60414(2) 0.74790(2) 0.26803(2) 0.04132(8) Uani 1 1 d . . . . .
Mo1 Mo 0.55751(2) 0.42664(2) 0.23430(2) 0.02082(7) Uani 1 1 d . . . . .
Mo2 Mo 0.16397(2) 0.42568(2) 0.27457(2) 0.02078(7) Uani 1 1 d . . . . .
Mo3 Mo 0.24376(3) 0.95597(2) 0.33378(2) 0.02542(8) Uani 1 1 d . . . . .
Mo4 Mo 0.62851(3) 0.86957(2) 0.21044(2) 0.02523(8) Uani 1 1 d . . . . .
P1 P 0.61381(8) 0.48028(5) 0.31936(5) 0.0244(2) Uani 1 1 d . . . . .
P2 P 0.58774(8) 0.38381(5) 0.12653(5) 0.0251(2) Uani 1 1 d . . . . .
P3 P 0.05662(8) 0.47289(6) 0.18031(5) 0.0259(2) Uani 1 1 d . . . . .
P4 P 0.17486(7) 0.38938(5) 0.39084(5) 0.0217(2) Uani 1 1 d . . . . .
P5 P 0.26165(8) 0.88115(5) 0.43697(5) 0.0265(2) Uani 1 1 d . . . . .
P6 P 0.13455(9) 1.05673(6) 0.26654(6) 0.0369(3) Uani 1 1 d . . . . .
P7 P 0.75126(9) 0.87332(6) 0.28517(6) 0.0326(3) Uani 1 1 d . . . . .
P8 P 0.59837(9) 0.85682(6) 0.09818(5) 0.0320(3) Uani 1 1 d . . . . .
O1 O 0.2582(2) 0.63006(14) 0.23702(14) 0.0333(7) Uani 1 1 d . . . . .
O2 O 0.4591(2) 1.09376(14) 0.28270(15) 0.0363(7) Uani 1 1 d . . . . .
O3 O 1.0568(18) 0.8518(14) 0.0815(12) 0.438(14) Uiso 1 1 d . . . . .
N1 N 0.6213(2) 0.49054(17) 0.18192(15) 0.0248(7) Uani 1 1 d . . . . .
N2 N 0.0381(2) 0.49090(17) 0.31456(15) 0.0241(7) Uani 1 1 d . . . . .
N3 N 0.4402(2) 0.46628(16) 0.23417(16) 0.0256(7) Uani 1 1 d . . . . .
N4 N 0.2416(2) 0.46657(16) 0.26487(16) 0.0264(8) Uani 1 1 d . . . . .
N5 N 0.1646(2) 1.02553(17) 0.39906(17) 0.0312(8) Uani 1 1 d . . . . .
N6 N 0.6980(3) 0.92847(19) 0.15660(17) 0.0369(9) Uani 1 1 d . . . . .
N7 N 0.3499(3) 0.96378(17) 0.32074(17) 0.0305(8) Uani 1 1 d . . . . .
N8 N 0.5253(3) 0.92584(17) 0.23363(16) 0.0311(8) Uani 1 1 d . . . . .
C1 C 0.6894(3) 0.5213(2) 0.27306(19) 0.0283(9) Uani 1 1 d . . . . .
H1A H 0.677296 0.567296 0.287420 0.034 Uiso 1 1 calc R U . . .
H1B H 0.756419 0.493403 0.280437 0.034 Uiso 1 1 calc R U . . .
C2 C 0.6706(3) 0.5281(2) 0.20428(19) 0.0261(9) Uani 1 1 d . . . . .
C3 C 0.7010(3) 0.5619(2) 0.1540(2) 0.0320(10) Uani 1 1 d . . . . .
H3 H 0.736036 0.591383 0.156372 0.038 Uiso 1 1 calc R U . . .
C4 C 0.6713(3) 0.5455(2) 0.0980(2) 0.0324(10) Uani 1 1 d . . . . .
H4 H 0.682384 0.561577 0.055762 0.039 Uiso 1 1 calc R U . . .
C5 C 0.6231(3) 0.5015(2) 0.11641(19) 0.0274(9) Uani 1 1 d . . . . .
C6 C 0.5773(3) 0.4654(2) 0.0794(2) 0.0316(10) Uani 1 1 d . . . . .
H6A H 0.609206 0.456445 0.037473 0.038 Uiso 1 1 calc R U . . .
H6B H 0.510157 0.493554 0.072799 0.038 Uiso 1 1 calc R U . . .
C7 C 0.6946(3) 0.4263(2) 0.3838(2) 0.0325(10) Uani 1 1 d . . . . .
C8 C 0.7638(3) 0.3646(2) 0.3516(2) 0.0397(11) Uani 1 1 d . . . . .
H8A H 0.809115 0.334788 0.382683 0.048 Uiso 1 1 calc R U . . .
H8B H 0.797491 0.381086 0.316553 0.048 Uiso 1 1 calc R U . . .
H8C H 0.728714 0.338696 0.335229 0.048 Uiso 1 1 calc R U . . .
C9 C 0.6367(4) 0.3998(3) 0.4353(2) 0.0425(12) Uani 1 1 d . . . . .
H9A H 0.594895 0.438237 0.457799 0.051 Uiso 1 1 calc R U . . .
H9B H 0.679545 0.366038 0.465519 0.051 Uiso 1 1 calc R U . . .
H9C H 0.599032 0.378081 0.415428 0.051 Uiso 1 1 calc R U . . .
C10 C 0.7520(4) 0.4612(3) 0.4148(2) 0.0438(12) Uani 1 1 d . . . . .
H10A H 0.786081 0.480391 0.381882 0.053 Uiso 1 1 calc R U . . .
H10B H 0.797213 0.427496 0.443655 0.053 Uiso 1 1 calc R U . . .
H10C H 0.709609 0.498195 0.438742 0.053 Uiso 1 1 calc R U . . .
C11 C 0.5179(3) 0.5558(2) 0.3520(2) 0.0311(10) Uani 1 1 d . . . . .
C12 C 0.4775(3) 0.6074(2) 0.2951(2) 0.0368(11) Uani 1 1 d . . . . .
H12A H 0.525193 0.626200 0.277159 0.044 Uiso 1 1 calc R U . . .
H12B H 0.421852 0.644666 0.308837 0.044 Uiso 1 1 calc R U . . .
H12C H 0.459636 0.584159 0.262721 0.044 Uiso 1 1 calc R U . . .
C13 C 0.4388(3) 0.5333(2) 0.3831(2) 0.0384(11) Uani 1 1 d . . . . .
H13A H 0.387557 0.573453 0.397046 0.046 Uiso 1 1 calc R U . . .
H13B H 0.463139 0.500329 0.419803 0.046 Uiso 1 1 calc R U . . .
H13C H 0.415025 0.511733 0.352359 0.046 Uiso 1 1 calc R U . . .
C14 C 0.5528(3) 0.5914(2) 0.3995(2) 0.0405(11) Uani 1 1 d . . . . .
H14A H 0.570268 0.561192 0.438773 0.049 Uiso 1 1 calc R U . . .
H14B H 0.502625 0.634274 0.408819 0.049 Uiso 1 1 calc R U . . .
H14C H 0.607891 0.601440 0.381348 0.049 Uiso 1 1 calc R U . . .
C15 C 0.7162(3) 0.3279(2) 0.1154(2) 0.0352(10) Uani 1 1 d . . . . .
C16 C 0.7721(3) 0.3416(3) 0.1673(2) 0.0453(12) Uani 1 1 d . . . . .
H16A H 0.838735 0.313265 0.162943 0.054 Uiso 1 1 calc R U . . .
H16B H 0.747636 0.330204 0.209114 0.054 Uiso 1 1 calc R U . . .
H16C H 0.765541 0.390212 0.162941 0.054 Uiso 1 1 calc R U . . .
C17 C 0.7284(4) 0.2517(2) 0.1245(3) 0.0500(14) Uani 1 1 d . . . . .
H17A H 0.795629 0.224175 0.127013 0.060 Uiso 1 1 calc R U . . .
H17B H 0.701669 0.239615 0.088437 0.060 Uiso 1 1 calc R U . . .
H17C H 0.695809 0.242628 0.163777 0.060 Uiso 1 1 calc R U . . .
C18 C 0.7590(4) 0.3444(3) 0.0509(2) 0.0541(15) Uani 1 1 d . . . . .
H18A H 0.723029 0.337985 0.016626 0.065 Uiso 1 1 calc R U . . .
H18B H 0.824692 0.313659 0.047496 0.065 Uiso 1 1 calc R U . . .
H18C H 0.756623 0.392105 0.047399 0.065 Uiso 1 1 calc R U . . .
C19 C 0.5077(3) 0.3511(2) 0.0859(2) 0.0307(10) Uani 1 1 d . . . . .
C20 C 0.5023(4) 0.2840(2) 0.1208(2) 0.0395(11) Uani 1 1 d . . . . .
H20A H 0.450918 0.273344 0.103664 0.047 Uiso 1 1 calc R U . . .
H20B H 0.490504 0.289621 0.166186 0.047 Uiso 1 1 calc R U . . .
H20C H 0.562024 0.246448 0.114599 0.047 Uiso 1 1 calc R U . . .
C21 C 0.4084(3) 0.4051(2) 0.0891(2) 0.0370(11) Uani 1 1 d . . . . .
H21A H 0.362585 0.386179 0.075713 0.044 Uiso 1 1 calc R U . . .
H21B H 0.405904 0.445892 0.060934 0.044 Uiso 1 1 calc R U . . .
H21C H 0.393355 0.417726 0.132769 0.044 Uiso 1 1 calc R U . . .
C22 C 0.5355(4) 0.3406(3) 0.0157(2) 0.0416(12) Uani 1 1 d . . . . .
H22A H 0.543730 0.382112 -0.005462 0.050 Uiso 1 1 calc R U . . .
H22B H 0.485728 0.331243 -0.005069 0.050 Uiso 1 1 calc R U . . .
H22C H 0.594661 0.301643 0.012819 0.050 Uiso 1 1 calc R U . . .
C23 C -0.0588(3) 0.5146(2) 0.21886(19) 0.0319(10) Uani 1 1 d . . . . .
H23A H -0.092551 0.558678 0.194426 0.038 Uiso 1 1 calc R U . . .
H23B H -0.097205 0.484849 0.219322 0.038 Uiso 1 1 calc R U . . .
C24 C -0.0463(3) 0.5274(2) 0.28542(19) 0.0248(9) Uani 1 1 d . . . . .
C25 C -0.1094(3) 0.5657(2) 0.3278(2) 0.0283(9) Uani 1 1 d . . . . .
H25 H -0.172100 0.595461 0.319633 0.034 Uiso 1 1 calc R U . . .
C26 C -0.0630(3) 0.5526(2) 0.3861(2) 0.0289(9) Uani 1 1 d . . . . .
H26 H -0.088735 0.572046 0.424605 0.035 Uiso 1 1 calc R U . . .
C27 C 0.0257(3) 0.5066(2) 0.37699(19) 0.0255(9) Uani 1 1 d . . . . .
C28 C 0.1047(3) 0.4726(2) 0.42136(18) 0.0273(9) Uani 1 1 d . . . . .
H28A H 0.079966 0.465295 0.464724 0.033 Uiso 1 1 calc R U . . .
H28B H 0.144141 0.501410 0.422817 0.033 Uiso 1 1 calc R U . . .
C29 C 0.0282(3) 0.4153(2) 0.1280(2) 0.0327(10) Uani 1 1 d . . . . .
C30 C 0.1097(3) 0.3877(3) 0.0802(2) 0.0436(12) Uani 1 1 d . . . . .
H30A H 0.111925 0.425195 0.049040 0.052 Uiso 1 1 calc R U . . .
H30B H 0.099960 0.351709 0.058377 0.052 Uiso 1 1 calc R U . . .
H30C H 0.169291 0.368679 0.102714 0.052 Uiso 1 1 calc R U . . .
C31 C 0.0200(4) 0.3550(2) 0.1730(2) 0.0439(12) Uani 1 1 d . . . . .
H31A H 0.003420 0.323531 0.148745 0.053 Uiso 1 1 calc R U . . .
H31B H -0.029096 0.372514 0.205404 0.053 Uiso 1 1 calc R U . . .
H31C H 0.080379 0.330536 0.193487 0.053 Uiso 1 1 calc R U . . .
C32 C -0.0650(3) 0.4480(3) 0.0929(2) 0.0428(12) Uani 1 1 d . . . . .
H32A H -0.075865 0.413762 0.069156 0.051 Uiso 1 1 calc R U . . .
H32B H -0.061872 0.486549 0.063505 0.051 Uiso 1 1 calc R U . . .
H32C H -0.116852 0.464650 0.123779 0.051 Uiso 1 1 calc R U . . .
C33 C 0.0789(3) 0.5473(2) 0.1323(2) 0.0334(10) Uani 1 1 d . . . . .
C34 C 0.1791(3) 0.5247(3) 0.1049(2) 0.0440(12) Uani 1 1 d . . . . .
H34A H 0.223760 0.504227 0.139210 0.053 Uiso 1 1 calc R U . . .
H34B H 0.191473 0.564580 0.083274 0.053 Uiso 1 1 calc R U . . .
H34C H 0.186683 0.490762 0.074428 0.053 Uiso 1 1 calc R U . . .
C35 C 0.0674(4) 0.6018(2) 0.1780(2) 0.0402(11) Uani 1 1 d . . . . .
H35A H 0.086380 0.638835 0.156375 0.048 Uiso 1 1 calc R U . . .
H35B H 0.107198 0.581058 0.214814 0.048 Uiso 1 1 calc R U . . .
H35C H 0.001377 0.620488 0.192227 0.048 Uiso 1 1 calc R U . . .
C36 C 0.0096(4) 0.5801(3) 0.0782(2) 0.0452(13) Uani 1 1 d . . . . .
H36A H 0.020547 0.547751 0.045804 0.054 Uiso 1 1 calc R U . . .
H36B H 0.019096 0.622049 0.059335 0.054 Uiso 1 1 calc R U . . .
H36C H -0.055151 0.591432 0.095104 0.054 Uiso 1 1 calc R U . . .
C37 C 0.1039(3) 0.3315(2) 0.4135(2) 0.0313(10) Uani 1 1 d . . . . .
C38 C 0.0351(3) 0.3417(3) 0.3599(2) 0.0400(11) Uani 1 1 d . . . . .
H38A H -0.008942 0.389166 0.356609 0.048 Uiso 1 1 calc R U . . .
H38B H -0.000131 0.310348 0.369071 0.048 Uiso 1 1 calc R U . . .
H38C H 0.070484 0.331975 0.319663 0.048 Uiso 1 1 calc R U . . .
C39 C 0.1694(4) 0.2564(2) 0.4177(2) 0.0435(12) Uani 1 1 d . . . . .
H39A H 0.131684 0.226553 0.420169 0.052 Uiso 1 1 calc R U . . .
H39B H 0.207582 0.246330 0.455633 0.052 Uiso 1 1 calc R U . . .
H39C H 0.210856 0.248223 0.379864 0.052 Uiso 1 1 calc R U . . .
C40 C 0.0459(4) 0.3469(3) 0.4752(2) 0.0475(13) Uani 1 1 d . . . . .
H40A H 0.087933 0.341979 0.510178 0.057 Uiso 1 1 calc R U . . .
H40B H 0.012059 0.314595 0.484092 0.057 Uiso 1 1 calc R U . . .
H40C H 0.000464 0.393886 0.470835 0.057 Uiso 1 1 calc R U . . .
C41 C 0.2875(3) 0.3604(2) 0.43644(18) 0.0260(9) Uani 1 1 d . . . . .
C42 C 0.3320(3) 0.4161(2) 0.4211(2) 0.0345(10) Uani 1 1 d . . . . .
H42A H 0.336534 0.425428 0.374941 0.041 Uiso 1 1 calc R U . . .
H42B H 0.395129 0.400199 0.438775 0.041 Uiso 1 1 calc R U . . .
H42C H 0.292648 0.458244 0.439680 0.041 Uiso 1 1 calc R U . . .
C43 C 0.3577(3) 0.2930(2) 0.4144(2) 0.0351(10) Uani 1 1 d . . . . .
H43A H 0.339466 0.254557 0.433175 0.042 Uiso 1 1 calc R U . . .
H43B H 0.421086 0.286914 0.427939 0.042 Uiso 1 1 calc R U . . .
H43C H 0.357410 0.294656 0.368035 0.042 Uiso 1 1 calc R U . . .
C44 C 0.2722(3) 0.3524(2) 0.5086(2) 0.0356(10) Uani 1 1 d . . . . .
H44A H 0.332791 0.339638 0.529456 0.043 Uiso 1 1 calc R U . . .
H44B H 0.244942 0.316492 0.519579 0.043 Uiso 1 1 calc R U . . .
H44C H 0.229214 0.395922 0.522897 0.043 Uiso 1 1 calc R U . . .
C45 C 0.2839(4) 0.6731(2) 0.1876(2) 0.0493(14) Uani 1 1 d . . . . .
H45A H 0.314970 0.700985 0.206226 0.059 Uiso 1 1 calc R U . . .
H45B H 0.226644 0.704694 0.166061 0.059 Uiso 1 1 calc R U . . .
C46 C 0.3498(4) 0.6296(3) 0.1403(2) 0.0553(15) Uani 1 1 d . . . . .
H46A H 0.317824 0.603703 0.120559 0.066 Uiso 1 1 calc R U . . .
H46B H 0.405745 0.597680 0.162000 0.066 Uiso 1 1 calc R U . . .
H46C H 0.368753 0.659236 0.107596 0.066 Uiso 1 1 calc R U . . .
C47 C 0.1916(4) 0.6699(2) 0.2815(2) 0.0433(12) Uani 1 1 d . . . . .
H47A H 0.132629 0.697617 0.259527 0.052 Uiso 1 1 calc R U . . .
H47B H 0.217500 0.701837 0.298549 0.052 Uiso 1 1 calc R U . . .
C48 C 0.1706(4) 0.6245(3) 0.3348(2) 0.0441(12) Uani 1 1 d . . . . .
H48A H 0.229487 0.595284 0.355035 0.053 Uiso 1 1 calc R U . . .
H48B H 0.139954 0.595725 0.318363 0.053 Uiso 1 1 calc R U . . .
H48C H 0.128641 0.652814 0.366116 0.053 Uiso 1 1 calc R U . . .
C49 C 0.1755(3) 0.9378(2) 0.4905(2) 0.0342(10) Uani 1 1 d . . . . .
H49A H 0.121802 0.921437 0.499569 0.041 Uiso 1 1 calc R U . . .
H49B H 0.205553 0.935925 0.531243 0.041 Uiso 1 1 calc R U . . .
C50 C 0.1402(3) 1.0102(2) 0.4612(2) 0.0311(10) Uani 1 1 d . . . . .
C51 C 0.0766(3) 1.0678(2) 0.4847(2) 0.0367(11) Uani 1 1 d . . . . .
H51 H 0.048485 1.070949 0.526047 0.044 Uiso 1 1 calc R U . . .
C52 C 0.0608(3) 1.1214(2) 0.4362(3) 0.0415(12) Uani 1 1 d . . . . .
H52 H 0.020232 1.167640 0.438725 0.050 Uiso 1 1 calc R U . . .
C53 C 0.1142(3) 1.0949(2) 0.3848(2) 0.0374(11) Uani 1 1 d . . . . .
C54 C 0.1214(4) 1.1250(2) 0.3185(3) 0.0443(13) Uani 1 1 d . . . . .
H54A H 0.176671 1.140066 0.313382 0.053 Uiso 1 1 calc R U . . .
H54B H 0.064007 1.165118 0.308010 0.053 Uiso 1 1 calc R U . . .
C55 C 0.3779(3) 0.8621(2) 0.4756(2) 0.0337(10) Uani 1 1 d . . . . .
C56 C 0.4593(3) 0.8228(3) 0.4323(2) 0.0422(12) Uani 1 1 d . . . . .
H56A H 0.519367 0.813599 0.452757 0.051 Uiso 1 1 calc R U . . .
H56B H 0.457866 0.850421 0.391804 0.051 Uiso 1 1 calc R U . . .
H56C H 0.452793 0.779272 0.424544 0.051 Uiso 1 1 calc R U . . .
C57 C 0.3867(4) 0.9316(3) 0.4836(2) 0.0454(12) Uani 1 1 d . . . . .
H57A H 0.377301 0.959274 0.442703 0.054 Uiso 1 1 calc R U . . .
H57B H 0.449574 0.924334 0.498872 0.054 Uiso 1 1 calc R U . . .
H57C H 0.338897 0.955596 0.514448 0.054 Uiso 1 1 calc R U . . .
C58 C 0.3862(4) 0.8213(3) 0.5406(2) 0.0450(13) Uani 1 1 d . . . . .
H58A H 0.442413 0.820914 0.561509 0.054 Uiso 1 1 calc R U . . .
H58B H 0.391436 0.774114 0.535198 0.054 Uiso 1 1 calc R U . . .
H58C H 0.330140 0.842859 0.566787 0.054 Uiso 1 1 calc R U . . .
C59 C 0.2245(3) 0.8032(2) 0.4460(2) 0.0336(10) Uani 1 1 d . . . . .
C60 C 0.3002(3) 0.7423(2) 0.4185(2) 0.0400(11) Uani 1 1 d . . . . .
H60A H 0.319793 0.756801 0.376166 0.048 Uiso 1 1 calc R U . . .
H60B H 0.274951 0.705652 0.415416 0.048 Uiso 1 1 calc R U . . .
H60C H 0.354700 0.725448 0.446227 0.048 Uiso 1 1 calc R U . . .
C61 C 0.1354(3) 0.8233(2) 0.4073(2) 0.0406(11) Uani 1 1 d . . . . .
H61A H 0.109389 0.786251 0.413098 0.049 Uiso 1 1 calc R U . . .
H61B H 0.150952 0.831028 0.362317 0.049 Uiso 1 1 calc R U . . .
H61C H 0.088806 0.865425 0.421732 0.049 Uiso 1 1 calc R U . . .
C62 C 0.1996(4) 0.7815(2) 0.5145(2) 0.0433(12) Uani 1 1 d . . . . .
H62A H 0.255855 0.767273 0.540408 0.052 Uiso 1 1 calc R U . . .
H62B H 0.176802 0.743099 0.514298 0.052 Uiso 1 1 calc R U . . .
H62C H 0.150378 0.820287 0.532251 0.052 Uiso 1 1 calc R U . . .
C63 C 0.1711(4) 1.0909(3) 0.1876(2) 0.0460(13) Uani 1 1 d . . . . .
C64 C 0.2721(4) 1.0879(3) 0.1945(3) 0.0644(17) Uani 1 1 d . . . . .
H64A H 0.274132 1.115619 0.228598 0.077 Uiso 1 1 calc R U . . .
H64B H 0.294057 1.106000 0.154547 0.077 Uiso 1 1 calc R U . . .
H64C H 0.312831 1.040225 0.204735 0.077 Uiso 1 1 calc R U . . .
C65 C 0.1737(4) 1.0455(3) 0.1350(3) 0.0572(15) Uani 1 1 d . . . . .
H65A H 0.205482 0.997235 0.150055 0.069 Uiso 1 1 calc R U . . .
H65B H 0.208118 1.057576 0.097814 0.069 Uiso 1 1 calc R U . . .
H65C H 0.109199 1.052440 0.123266 0.069 Uiso 1 1 calc R U . . .
C66 C 0.1095(5) 1.1652(3) 0.1684(3) 0.072(2) Uani 1 1 d . . . . .
H66A H 0.134991 1.181716 0.129080 0.086 Uiso 1 1 calc R U . . .
H66B H 0.108964 1.194027 0.202183 0.086 Uiso 1 1 calc R U . . .
H66C H 0.045063 1.167433 0.161651 0.086 Uiso 1 1 calc R U . . .
C67 C 0.0114(4) 1.0543(3) 0.2650(3) 0.0594(17) Uani 1 1 d . . . . .
C68 C -0.0050(4) 1.0131(3) 0.3255(3) 0.0653(17) Uani 1 1 d . . . . .
H68A H 0.039660 0.965888 0.326172 0.078 Uiso 1 1 calc R U . . .
H68B H -0.069553 1.012788 0.326558 0.078 Uiso 1 1 calc R U . . .
H68C H 0.004281 1.034206 0.362592 0.078 Uiso 1 1 calc R U . . .
C69 C -0.0002(7) 1.0185(6) 0.2106(4) 0.141(5) Uani 1 1 d . . . . .
H69A H -0.061681 1.012676 0.214389 0.169 Uiso 1 1 calc R U . . .
H69B H 0.049859 0.973440 0.210754 0.169 Uiso 1 1 calc R U . . .
H69C H 0.003555 1.045938 0.170826 0.169 Uiso 1 1 calc R U . . .
C70 C -0.0658(5) 1.1263(4) 0.2669(6) 0.169(6) Uani 1 1 d . . . . .
H70A H -0.127943 1.121668 0.271731 0.203 Uiso 1 1 calc R U . . .
H70B H -0.062820 1.154237 0.227249 0.203 Uiso 1 1 calc R U . . .
H70C H -0.055355 1.148646 0.302771 0.203 Uiso 1 1 calc R U . . .
C71 C 0.7688(6) 0.9543(4) 0.2500(4) 0.094(2) Uiso 1 1 d . . . . .
H71A H 0.719225 0.995110 0.265728 0.113 Uiso 1 1 calc R U . . .
H71B H 0.831115 0.954688 0.261006 0.113 Uiso 1 1 calc R U . . .
C72 C 0.7621(5) 0.9541(4) 0.1747(3) 0.071(2) Uani 1 1 d . . . . .
C73 C 0.7921(5) 0.9891(4) 0.1265(3) 0.086(2) Uani 1 1 d . . . . .
H73 H 0.836794 1.011188 0.128206 0.103 Uiso 1 1 calc R U . . .
C74 C 0.7436(4) 0.9861(3) 0.0732(3) 0.0530(15) Uani 1 1 d . . . . .
H74 H 0.749838 1.005544 0.031428 0.064 Uiso 1 1 calc R U . . .
C75 C 0.6858(4) 0.9501(2) 0.0925(2) 0.0376(11) Uani 1 1 d . . . . .
C76 C 0.6106(4) 0.9369(2) 0.0595(2) 0.0463(13) Uani 1 1 d . . . . .
H76A H 0.627952 0.931919 0.014033 0.056 Uiso 1 1 calc R U . . .
H76B H 0.550305 0.975687 0.062706 0.056 Uiso 1 1 calc R U . . .
C77 C 0.7109(4) 0.9057(4) 0.3629(4) 0.096(3) Uani 1 1 d . . . . .
C78 C 0.6142(5) 0.9340(4) 0.3746(3) 0.084(2) Uani 1 1 d . . . . .
H78A H 0.581293 0.913788 0.348655 0.101 Uiso 1 1 calc R U . . .
H78B H 0.600404 0.924447 0.419631 0.101 Uiso 1 1 calc DR U . . .
H78C H 0.592965 0.983765 0.363889 0.101 Uiso 1 1 calc R U . . .
C79 C 0.7172(6) 0.8255(4) 0.4089(4) 0.119(3) Uani 1 1 d . . . . .
H79A H 0.782431 0.793479 0.408649 0.143 Uiso 1 1 calc R U . . .
H79B H 0.695856 0.834686 0.452646 0.143 Uiso 1 1 calc DR U . . .
H79C H 0.676754 0.805339 0.389984 0.143 Uiso 1 1 calc R U . . .
C80 C 0.7750(5) 0.9296(3) 0.3979(3) 0.0682(18) Uani 1 1 d . . . . .
H80A H 0.840503 0.905527 0.385017 0.082 Uiso 1 1 calc R U . . .
H80B H 0.759404 0.979136 0.387914 0.082 Uiso 1 1 calc R U . . .
H80C H 0.766842 0.919817 0.443656 0.082 Uiso 1 1 calc R U . . .
C81 C 0.8674(6) 0.8065(4) 0.2892(4) 0.096(2) Uiso 1 1 d . . . . .
C82 C 0.9113(6) 0.8199(6) 0.2170(4) 0.139(4) Uani 1 1 d . . . . .
H82A H 0.885788 0.799648 0.186107 0.167 Uiso 1 1 calc R U . . .
H82B H 0.980142 0.798529 0.217038 0.167 Uiso 1 1 calc R U . . .
H82C H 0.893853 0.869340 0.205535 0.167 Uiso 1 1 calc R U . . .
C83 C 0.8639(5) 0.7398(3) 0.2885(5) 0.130(4) Uani 1 1 d . . . . .
H83A H 0.834236 0.727914 0.328077 0.156 Uiso 1 1 calc R U . . .
H83B H 0.928081 0.706696 0.284522 0.156 Uiso 1 1 calc R U . . .
H83C H 0.827120 0.738617 0.252427 0.156 Uiso 1 1 calc R U . . .
C84 C 0.9398(4) 0.8073(4) 0.3331(3) 0.090(3) Uani 1 1 d . . . . .
H84A H 0.997585 0.767803 0.327474 0.108 Uiso 1 1 calc R U . . .
H84B H 0.916263 0.804640 0.376980 0.108 Uiso 1 1 calc R U . . .
H84C H 0.953457 0.849790 0.323805 0.108 Uiso 1 1 calc R U . . .
C85 C 0.4800(4) 0.8599(3) 0.0727(2) 0.0425(12) Uani 1 1 d . . . . .
C86 C 0.4065(4) 0.9254(3) 0.0947(2) 0.0492(13) Uani 1 1 d . . . . .
H86A H 0.343257 0.926016 0.086429 0.059 Uiso 1 1 calc R U . . .
H86B H 0.416460 0.965424 0.071550 0.059 Uiso 1 1 calc R U . . .
H86C H 0.412496 0.926756 0.140296 0.059 Uiso 1 1 calc R U . . .
C87 C 0.4551(4) 0.7990(3) 0.1060(3) 0.0536(14) Uani 1 1 d . . . . .
H87A H 0.389182 0.805761 0.098247 0.064 Uiso 1 1 calc R U . . .
H87B H 0.464117 0.796262 0.151736 0.064 Uiso 1 1 calc R U . . .
H87C H 0.496124 0.756254 0.089147 0.064 Uiso 1 1 calc R U . . .
C88 C 0.4735(4) 0.8616(3) 0.0002(2) 0.0523(14) Uani 1 1 d . . . . .
H88A H 0.487733 0.901130 -0.020404 0.063 Uiso 1 1 calc R U . . .
H88B H 0.409740 0.865436 -0.010464 0.063 Uiso 1 1 calc R U . . .
H88C H 0.519030 0.819242 -0.014692 0.063 Uiso 1 1 calc R U . . .
C89 C 0.6963(4) 0.7869(2) 0.0601(2) 0.0423(12) Uani 1 1 d . . . . .
C90 C 0.7845(4) 0.7737(3) 0.0978(3) 0.0593(16) Uani 1 1 d . . . . .
H90A H 0.838254 0.739455 0.078170 0.071 Uiso 1 1 calc R U . . .
H90B H 0.774795 0.756494 0.141508 0.071 Uiso 1 1 calc R U . . .
H90C H 0.797100 0.816503 0.098047 0.071 Uiso 1 1 calc R U . . .
C91 C 0.6756(5) 0.7206(3) 0.0646(3) 0.0641(17) Uani 1 1 d . . . . .
H91A H 0.653577 0.711224 0.107735 0.077 Uiso 1 1 calc R U . . .
H91B H 0.733133 0.682685 0.054418 0.077 Uiso 1 1 calc R U . . .
H91C H 0.626772 0.724940 0.034421 0.077 Uiso 1 1 calc R U . . .
C92 C 0.7185(5) 0.8064(3) -0.0095(3) 0.0667(18) Uani 1 1 d . . . . .
H92A H 0.662896 0.815422 -0.035028 0.080 Uiso 1 1 calc R U . . .
H92B H 0.771197 0.768600 -0.025652 0.080 Uiso 1 1 calc R U . . .
H92C H 0.735513 0.847736 -0.012045 0.080 Uiso 1 1 calc R U . . .
C93 C 0.4426(4) 1.1285(3) 0.3394(2) 0.0530(15) Uani 1 1 d . . . . .
H93A H 0.405076 1.177611 0.329545 0.064 Uiso 1 1 calc R U . . .
H93B H 0.503545 1.125346 0.356417 0.064 Uiso 1 1 calc R U . . .
C94 C 0.3913(4) 1.0973(3) 0.3878(2) 0.0507(14) Uani 1 1 d . . . . .
H94A H 0.430104 1.049361 0.399256 0.061 Uiso 1 1 calc R U . . .
H94B H 0.331861 1.099195 0.370398 0.061 Uiso 1 1 calc R U . . .
H94C H 0.378057 1.122767 0.425629 0.061 Uiso 1 1 calc R U . . .
C95 C 0.5108(4) 1.1223(3) 0.2360(3) 0.0550(15) Uani 1 1 d . . . . .
H95A H 0.575253 1.112325 0.251146 0.066 Uiso 1 1 calc R U . . .
H95B H 0.479503 1.172809 0.230515 0.066 Uiso 1 1 calc R U . . .
C96 C 0.5167(4) 1.0937(3) 0.1741(3) 0.0544(14) Uani 1 1 d . . . . .
H96A H 0.453717 1.109151 0.156118 0.065 Uiso 1 1 calc R U . . .
H96B H 0.541368 1.043490 0.180208 0.065 Uiso 1 1 calc R U . . .
H96C H 0.558741 1.109646 0.144952 0.065 Uiso 1 1 calc R U . . .
C97 C 1.0361(12) 0.7907(9) 0.0548(9) 0.229(8) Uani 1 1 d . . . . .
H97A H 1.096271 0.752596 0.048801 0.275 Uiso 1 1 calc R U . . .
H97B H 0.996869 0.773598 0.086291 0.275 Uiso 1 1 calc R U . . .
C98 C 0.9904(11) 0.8104(13) -0.0017(7) 0.37(2) Uani 1 1 d . . . . .
H98A H 1.022825 0.835246 -0.030381 0.440 Uiso 1 1 calc R U . . .
H98B H 0.925283 0.840464 0.005833 0.440 Uiso 1 1 calc R U . . .
H98C H 0.990490 0.769734 -0.020891 0.440 Uiso 1 1 calc R U . . .
C99 C 1.0941(19) 0.9096(13) 0.0315(12) 0.355(14) Uiso 1 1 d . . . . .
H99A H 1.070762 0.917618 -0.012370 0.426 Uiso 1 1 calc R U . . .
H99B H 1.086534 0.953091 0.049585 0.426 Uiso 1 1 calc R U . . .
C100 C 1.1808(14) 0.8592(10) 0.0400(9) 0.291(10) Uiso 1 1 d . . . . .
H10D H 1.173770 0.814079 0.043236 0.349 Uiso 1 1 calc R U . . .
H10E H 1.207813 0.864745 0.079068 0.349 Uiso 1 1 calc R U . . .
H10F H 1.222564 0.862682 0.003811 0.349 Uiso 1 1 calc R U . . .
Li1 Li 0.3789(5) 0.3900(4) 0.2568(4) 0.0342(17) Uani 1 1 d . . . . .
Li2 Li 0.3094(5) 0.5328(4) 0.2438(4) 0.0342(17) Uani 1 1 d . . . . .
Li3 Li 0.4361(6) 0.8759(4) 0.2711(4) 0.0384(18) Uani 1 1 d . . . . .
Li4 Li 0.4413(5) 1.0076(4) 0.2787(4) 0.0337(17) Uani 1 1 d . . . . .
#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, 2018)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SHELXS Version 2013/1 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2015)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2019)'
_computing_molecular_graphics    'CrystalStructure 4.3'
#==============================================================================
# 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
I1 Mo1 2.8379(4) . ?
I1 Li1 2.952(7) . ?
I2 Mo2 2.8352(5) . ?
I2 Li1 2.964(8) . ?
I3 Mo3 2.8387(5) . ?
I3 Li3 2.872(9) . ?
I4 Mo4 2.8399(5) . ?
I4 Li3 2.978(8) . ?
Mo1 N3 1.678(3) . ?
Mo1 N1 2.106(3) . ?
Mo1 P2 2.4972(11) . ?
Mo1 P1 2.5506(11) . ?
Mo1 Li1 3.064(8) . ?
Mo2 N4 1.675(3) . ?
Mo2 N2 2.106(3) . ?
Mo2 P4 2.4996(10) . ?
Mo2 P3 2.5412(11) . ?
Mo2 Li1 3.087(8) . ?
Mo3 N7 1.679(4) . ?
Mo3 N5 2.112(4) . ?
Mo3 P5 2.5235(11) . ?
Mo3 P6 2.5318(12) . ?
Mo3 Li3 3.105(8) . ?
Mo4 N8 1.676(4) . ?
Mo4 N6 2.101(4) . ?
Mo4 P8 2.5063(12) . ?
Mo4 P7 2.5403(13) . ?
Mo4 Li3 3.084(8) . ?
P1 C1 1.844(4) . ?
P1 C7 1.883(4) . ?
P1 C11 1.891(4) . ?
P2 C6 1.845(4) . ?
P2 C19 1.874(5) . ?
P2 C15 1.901(5) . ?
P3 C23 1.842(4) . ?
P3 C29 1.888(4) . ?
P3 C33 1.890(5) . ?
P4 C28 1.850(4) . ?
P4 C41 1.888(4) . ?
P4 C37 1.895(4) . ?
P5 C49 1.847(4) . ?
P5 C55 1.883(5) . ?
P5 C59 1.891(5) . ?
P6 C54 1.840(5) . ?
P6 C63 1.883(5) . ?
P6 C67 1.890(5) . ?
P7 C81 1.822(9) . ?
P7 C77 1.834(6) . ?
P7 C71 1.878(8) . ?
P8 C76 1.852(5) . ?
P8 C85 1.883(5) . ?
P8 C89 1.889(5) . ?
O1 C47 1.435(5) . ?
O1 C45 1.436(5) . ?
O1 Li2 1.897(7) . ?
O2 C93 1.431(6) . ?
O2 C95 1.439(6) . ?
O2 Li4 1.923(8) . ?
O3 C97 1.58(2) . ?
O3 C99 1.75(3) . ?
N1 C5 1.384(5) . ?
N1 C2 1.389(5) . ?
N2 C27 1.382(5) . ?
N2 C24 1.382(5) . ?
N3 Li2 1.994(8) . ?
N3 Li1 2.114(8) . ?
N4 Li2 1.999(8) . ?
N4 Li1 2.144(8) . ?
N5 C50 1.383(6) . ?
N5 C53 1.391(5) . ?
N6 C72 1.353(6) . ?
N6 C75 1.388(6) . ?
N7 Li4 2.034(8) . ?
N7 Li3 2.176(8) . ?
N8 Li4 2.029(8) . ?
N8 Li3 2.061(9) . ?
C1 C2 1.484(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.366(6) . ?
C3 C4 1.409(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.379(6) . ?
C4 H4 0.9500 . ?
C5 C6 1.491(6) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C10 1.528(6) . ?
C7 C8 1.541(6) . ?
C7 C9 1.542(6) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C13 1.528(6) . ?
C11 C14 1.529(6) . ?
C11 C12 1.532(6) . ?
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 C17 1.528(6) . ?
C15 C16 1.535(7) . ?
C15 C18 1.540(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C21 1.534(6) . ?
C19 C22 1.540(6) . ?
C19 C20 1.542(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 C24 1.497(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.369(5) . ?
C25 C26 1.411(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.366(6) . ?
C26 H26 0.9500 . ?
C27 C28 1.490(6) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C29 C32 1.534(6) . ?
C29 C30 1.535(6) . ?
C29 C31 1.537(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.523(6) . ?
C33 C35 1.528(6) . ?
C33 C36 1.536(6) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C40 1.529(6) . ?
C37 C39 1.531(6) . ?
C37 C38 1.537(6) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 C44 1.534(6) . ?
C41 C43 1.535(6) . ?
C41 C42 1.538(6) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.503(7) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 C48 1.494(7) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.497(6) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.371(6) . ?
C51 C52 1.404(7) . ?
C51 H51 0.9500 . ?
C52 C53 1.363(7) . ?
C52 H52 0.9500 . ?
C53 C54 1.493(7) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C55 C58 1.531(6) . ?
C55 C57 1.532(7) . ?
C55 C56 1.533(6) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C59 C60 1.525(6) . ?
C59 C61 1.527(6) . ?
C59 C62 1.541(6) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.526(8) . ?
C63 C65 1.527(8) . ?
C63 C66 1.530(7) . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C67 C69 1.487(10) . ?
C67 C68 1.526(8) . ?
C67 C70 1.551(9) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.604(9) . ?
C71 H71A 0.9900 . ?
C71 H71B 0.9900 . ?
C72 C73 1.346(7) . ?
C73 C74 1.400(8) . ?
C73 H73 0.9500 . ?
C74 C75 1.366(7) . ?
C74 H74 0.9500 . ?
C75 C76 1.489(7) . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C78 1.392(8) . ?
C77 C80 1.499(8) . ?
C77 C79 1.825(12) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 C83 1.416(10) . ?
C81 C84 1.485(10) . ?
C81 C82 1.668(11) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.526(7) . ?
C85 C88 1.541(6) . ?
C85 C87 1.545(7) . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 C91 1.519(7) . ?
C89 C90 1.524(8) . ?
C89 C92 1.539(7) . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 C94 1.487(7) . ?
C93 H93A 0.9900 . ?
C93 H93B 0.9900 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 C96 1.483(8) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 C98 1.37(2) . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 C100 1.37(3) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C100 H10D 0.9800 . ?
C100 H10E 0.9800 . ?
C100 H10F 0.9800 . ?
Li1 Li2 2.782(10) . ?
Li3 Li4 2.803(11) . ?
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
Mo1 I1 Li1 63.86(15) . . ?
Mo2 I2 Li1 64.28(14) . . ?
Mo3 I3 Li3 65.87(15) . . ?
Mo4 I4 Li3 63.97(15) . . ?
N3 Mo1 N1 108.97(14) . . ?
N3 Mo1 P2 101.20(12) . . ?
N1 Mo1 P2 75.42(10) . . ?
N3 Mo1 P1 104.67(12) . . ?
N1 Mo1 P1 76.28(10) . . ?
P2 Mo1 P1 146.51(4) . . ?
N3 Mo1 I1 99.47(11) . . ?
N1 Mo1 I1 151.26(9) . . ?
P2 Mo1 I1 95.44(3) . . ?
P1 Mo1 I1 100.85(3) . . ?
N3 Mo1 Li1 41.23(17) . . ?
N1 Mo1 Li1 146.12(17) . . ?
P2 Mo1 Li1 93.05(15) . . ?
P1 Mo1 Li1 120.44(15) . . ?
I1 Mo1 Li1 59.88(14) . . ?
N4 Mo2 N2 108.85(15) . . ?
N4 Mo2 P4 101.38(12) . . ?
N2 Mo2 P4 75.24(9) . . ?
N4 Mo2 P3 104.40(12) . . ?
N2 Mo2 P3 76.36(9) . . ?
P4 Mo2 P3 146.46(4) . . ?
N4 Mo2 I2 99.41(11) . . ?
N2 Mo2 I2 151.63(9) . . ?
P4 Mo2 I2 97.15(3) . . ?
P3 Mo2 I2 99.40(3) . . ?
N4 Mo2 Li1 41.53(17) . . ?
N2 Mo2 Li1 146.26(17) . . ?
P4 Mo2 Li1 93.21(15) . . ?
P3 Mo2 Li1 120.33(15) . . ?
I2 Mo2 Li1 59.89(14) . . ?
N7 Mo3 N5 109.65(16) . . ?
N7 Mo3 P5 103.83(12) . . ?
N5 Mo3 P5 76.99(10) . . ?
N7 Mo3 P6 103.89(12) . . ?
N5 Mo3 P6 74.89(10) . . ?
P5 Mo3 P6 145.67(4) . . ?
N7 Mo3 I3 98.07(12) . . ?
N5 Mo3 I3 152.12(10) . . ?
P5 Mo3 I3 99.71(3) . . ?
P6 Mo3 I3 96.04(3) . . ?
N7 Mo3 Li3 42.17(19) . . ?
N5 Mo3 Li3 150.03(19) . . ?
P5 Mo3 Li3 97.88(15) . . ?
P6 Mo3 Li3 116.28(15) . . ?
I3 Mo3 Li3 57.58(16) . . ?
N8 Mo4 N6 105.61(16) . . ?
N8 Mo4 P8 102.47(13) . . ?
N6 Mo4 P8 76.60(11) . . ?
N8 Mo4 P7 106.54(13) . . ?
N6 Mo4 P7 76.40(11) . . ?
P8 Mo4 P7 144.60(4) . . ?
N8 Mo4 I4 98.04(12) . . ?
N6 Mo4 I4 156.34(11) . . ?
P8 Mo4 I4 98.12(3) . . ?
P7 Mo4 I4 97.48(3) . . ?
N8 Mo4 Li3 38.66(19) . . ?
N6 Mo4 Li3 143.03(18) . . ?
P8 Mo4 Li3 98.97(16) . . ?
P7 Mo4 Li3 116.36(16) . . ?
I4 Mo4 Li3 60.19(14) . . ?
C1 P1 C7 102.2(2) . . ?
C1 P1 C11 102.7(2) . . ?
C7 P1 C11 111.1(2) . . ?
C1 P1 Mo1 102.27(14) . . ?
C7 P1 Mo1 121.87(15) . . ?
C11 P1 Mo1 113.58(14) . . ?
C6 P2 C19 103.5(2) . . ?
C6 P2 C15 104.3(2) . . ?
C19 P2 C15 111.3(2) . . ?
C6 P2 Mo1 98.64(14) . . ?
C19 P2 Mo1 124.82(14) . . ?
C15 P2 Mo1 111.05(15) . . ?
C23 P3 C29 101.6(2) . . ?
C23 P3 C33 102.7(2) . . ?
C29 P3 C33 111.7(2) . . ?
C23 P3 Mo2 102.32(14) . . ?
C29 P3 Mo2 122.26(14) . . ?
C33 P3 Mo2 112.99(15) . . ?
C28 P4 C41 103.82(19) . . ?
C28 P4 C37 105.2(2) . . ?
C41 P4 C37 111.38(19) . . ?
C28 P4 Mo2 99.05(13) . . ?
C41 P4 Mo2 124.26(13) . . ?
C37 P4 Mo2 110.37(14) . . ?
C49 P5 C55 103.7(2) . . ?
C49 P5 C59 101.2(2) . . ?
C55 P5 C59 110.9(2) . . ?
C49 P5 Mo3 102.96(14) . . ?
C55 P5 Mo3 113.54(14) . . ?
C59 P5 Mo3 121.63(15) . . ?
C54 P6 C63 103.6(2) . . ?
C54 P6 C67 103.4(3) . . ?
C63 P6 C67 111.6(2) . . ?
C54 P6 Mo3 98.97(16) . . ?
C63 P6 Mo3 123.27(17) . . ?
C67 P6 Mo3 112.54(17) . . ?
C81 P7 C77 111.5(3) . . ?
C81 P7 C71 106.8(4) . . ?
C77 P7 C71 94.3(4) . . ?
C81 P7 Mo4 121.0(3) . . ?
C77 P7 Mo4 118.1(2) . . ?
C71 P7 Mo4 99.4(3) . . ?
C76 P8 C85 104.2(2) . . ?
C76 P8 C89 103.6(2) . . ?
C85 P8 C89 110.6(2) . . ?
C76 P8 Mo4 99.19(16) . . ?
C85 P8 Mo4 122.15(16) . . ?
C89 P8 Mo4 113.95(17) . . ?
C47 O1 C45 111.5(3) . . ?
C47 O1 Li2 124.5(3) . . ?
C45 O1 Li2 123.9(4) . . ?
C93 O2 C95 110.9(4) . . ?
C93 O2 Li4 122.9(4) . . ?
C95 O2 Li4 124.6(4) . . ?
C97 O3 C99 121(2) . . ?
C5 N1 C2 106.7(3) . . ?
C5 N1 Mo1 124.9(3) . . ?
C2 N1 Mo1 128.5(3) . . ?
C27 N2 C24 106.2(3) . . ?
C27 N2 Mo2 125.2(3) . . ?
C24 N2 Mo2 128.7(3) . . ?
Mo1 N3 Li2 164.7(3) . . ?
Mo1 N3 Li1 107.2(3) . . ?
Li2 N3 Li1 85.2(3) . . ?
Mo2 N4 Li2 166.8(3) . . ?
Mo2 N4 Li1 107.3(3) . . ?
Li2 N4 Li1 84.3(3) . . ?
C50 N5 C53 106.0(4) . . ?
C50 N5 Mo3 127.4(3) . . ?
C53 N5 Mo3 125.9(3) . . ?
C72 N6 C75 104.8(4) . . ?
C72 N6 Mo4 129.6(3) . . ?
C75 N6 Mo4 125.6(3) . . ?
Mo3 N7 Li4 154.4(3) . . ?
Mo3 N7 Li3 106.6(3) . . ?
Li4 N7 Li3 83.4(3) . . ?
Mo4 N8 Li4 155.1(3) . . ?
Mo4 N8 Li3 110.8(3) . . ?
Li4 N8 Li3 86.5(3) . . ?
C2 C1 P1 110.8(3) . . ?
C2 C1 H1A 109.5 . . ?
P1 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
P1 C1 H1B 109.5 . . ?
H1A C1 H1B 108.1 . . ?
C3 C2 N1 109.2(4) . . ?
C3 C2 C1 131.0(4) . . ?
N1 C2 C1 119.5(3) . . ?
C2 C3 C4 107.9(4) . . ?
C2 C3 H3 126.0 . . ?
C4 C3 H3 126.0 . . ?
C5 C4 C3 106.6(4) . . ?
C5 C4 H4 126.7 . . ?
C3 C4 H4 126.7 . . ?
C4 C5 N1 109.6(4) . . ?
C4 C5 C6 132.1(4) . . ?
N1 C5 C6 118.3(3) . . ?
C5 C6 P2 106.5(3) . . ?
C5 C6 H6A 110.4 . . ?
P2 C6 H6A 110.4 . . ?
C5 C6 H6B 110.4 . . ?
P2 C6 H6B 110.4 . . ?
H6A C6 H6B 108.6 . . ?
C10 C7 C8 108.2(4) . . ?
C10 C7 C9 109.4(4) . . ?
C8 C7 C9 108.6(4) . . ?
C10 C7 P1 115.8(3) . . ?
C8 C7 P1 105.3(3) . . ?
C9 C7 P1 109.2(3) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 C14 109.3(4) . . ?
C13 C11 C12 108.1(4) . . ?
C14 C11 C12 108.7(4) . . ?
C13 C11 P1 110.3(3) . . ?
C14 C11 P1 113.8(3) . . ?
C12 C11 P1 106.5(3) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C17 C15 C16 107.3(4) . . ?
C17 C15 C18 110.2(4) . . ?
C16 C15 C18 107.5(4) . . ?
C17 C15 P2 111.1(3) . . ?
C16 C15 P2 107.5(3) . . ?
C18 C15 P2 113.0(3) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C21 C19 C22 108.3(4) . . ?
C21 C19 C20 106.9(4) . . ?
C22 C19 C20 109.8(4) . . ?
C21 C19 P2 107.1(3) . . ?
C22 C19 P2 112.9(3) . . ?
C20 C19 P2 111.7(3) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C24 C23 P3 110.4(3) . . ?
C24 C23 H23A 109.6 . . ?
P3 C23 H23A 109.6 . . ?
C24 C23 H23B 109.6 . . ?
P3 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
C25 C24 N2 110.1(4) . . ?
C25 C24 C23 130.8(4) . . ?
N2 C24 C23 118.8(3) . . ?
C24 C25 C26 106.7(4) . . ?
C24 C25 H25 126.7 . . ?
C26 C25 H25 126.7 . . ?
C27 C26 C25 107.4(4) . . ?
C27 C26 H26 126.3 . . ?
C25 C26 H26 126.3 . . ?
C26 C27 N2 109.7(4) . . ?
C26 C27 C28 131.6(4) . . ?
N2 C27 C28 118.6(3) . . ?
C27 C28 P4 106.8(3) . . ?
C27 C28 H28A 110.4 . . ?
P4 C28 H28A 110.4 . . ?
C27 C28 H28B 110.4 . . ?
P4 C28 H28B 110.4 . . ?
H28A C28 H28B 108.6 . . ?
C32 C29 C30 109.9(4) . . ?
C32 C29 C31 107.5(4) . . ?
C30 C29 C31 109.0(4) . . ?
C32 C29 P3 115.1(3) . . ?
C30 C29 P3 109.8(3) . . ?
C31 C29 P3 105.3(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C34 C33 C35 108.8(4) . . ?
C34 C33 C36 109.1(4) . . ?
C35 C33 C36 108.0(4) . . ?
C34 C33 P3 110.4(3) . . ?
C35 C33 P3 106.8(3) . . ?
C36 C33 P3 113.7(3) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C40 C37 C39 110.0(4) . . ?
C40 C37 C38 107.7(4) . . ?
C39 C37 C38 107.4(4) . . ?
C40 C37 P4 114.2(3) . . ?
C39 C37 P4 109.7(3) . . ?
C38 C37 P4 107.5(3) . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C44 C41 C43 109.5(3) . . ?
C44 C41 C42 108.1(4) . . ?
C43 C41 C42 107.6(4) . . ?
C44 C41 P4 113.6(3) . . ?
C43 C41 P4 111.2(3) . . ?
C42 C41 P4 106.7(3) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O1 C45 C46 109.9(4) . . ?
O1 C45 H45A 109.7 . . ?
C46 C45 H45A 109.7 . . ?
O1 C45 H45B 109.7 . . ?
C46 C45 H45B 109.7 . . ?
H45A C45 H45B 108.2 . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O1 C47 C48 110.8(4) . . ?
O1 C47 H47A 109.5 . . ?
C48 C47 H47A 109.5 . . ?
O1 C47 H47B 109.5 . . ?
C48 C47 H47B 109.5 . . ?
H47A C47 H47B 108.1 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 P5 110.7(3) . . ?
C50 C49 H49A 109.5 . . ?
P5 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
P5 C49 H49B 109.5 . . ?
H49A C49 H49B 108.1 . . ?
C51 C50 N5 109.7(4) . . ?
C51 C50 C49 129.7(4) . . ?
N5 C50 C49 120.3(4) . . ?
C50 C51 C52 107.1(4) . . ?
C50 C51 H51 126.4 . . ?
C52 C51 H51 126.4 . . ?
C53 C52 C51 107.4(4) . . ?
C53 C52 H52 126.3 . . ?
C51 C52 H52 126.3 . . ?
C52 C53 N5 109.7(4) . . ?
C52 C53 C54 132.1(4) . . ?
N5 C53 C54 118.0(4) . . ?
C53 C54 P6 106.3(3) . . ?
C53 C54 H54A 110.5 . . ?
P6 C54 H54A 110.5 . . ?
C53 C54 H54B 110.5 . . ?
P6 C54 H54B 110.5 . . ?
H54A C54 H54B 108.7 . . ?
C58 C55 C57 108.9(4) . . ?
C58 C55 C56 108.9(4) . . ?
C57 C55 C56 108.3(4) . . ?
C58 C55 P5 113.8(3) . . ?
C57 C55 P5 106.5(3) . . ?
C56 C55 P5 110.4(3) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C60 C59 C61 109.0(4) . . ?
C60 C59 C62 109.1(4) . . ?
C61 C59 C62 107.4(4) . . ?
C60 C59 P5 110.5(3) . . ?
C61 C59 P5 105.5(3) . . ?
C62 C59 P5 115.1(3) . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C59 C62 H62A 109.5 . . ?
C59 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C59 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C64 C63 C65 106.5(5) . . ?
C64 C63 C66 108.7(5) . . ?
C65 C63 C66 110.1(5) . . ?
C64 C63 P6 106.4(3) . . ?
C65 C63 P6 111.9(4) . . ?
C66 C63 P6 112.9(4) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C63 C65 H65A 109.5 . . ?
C63 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C63 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C69 C67 C68 107.1(6) . . ?
C69 C67 C70 111.7(7) . . ?
C68 C67 C70 105.3(6) . . ?
C69 C67 P6 111.6(5) . . ?
C68 C67 P6 108.1(4) . . ?
C70 C67 P6 112.7(5) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C72 C71 P7 105.3(5) . . ?
C72 C71 H71A 110.7 . . ?
P7 C71 H71A 110.7 . . ?
C72 C71 H71B 110.7 . . ?
P7 C71 H71B 110.7 . . ?
H71A C71 H71B 108.8 . . ?
C73 C72 N6 112.6(5) . . ?
C73 C72 C71 130.4(6) . . ?
N6 C72 C71 114.9(5) . . ?
C72 C73 C74 105.7(5) . . ?
C72 C73 H73 127.1 . . ?
C74 C73 H73 127.1 . . ?
C75 C74 C73 107.3(5) . . ?
C75 C74 H74 126.3 . . ?
C73 C74 H74 126.3 . . ?
C74 C75 N6 109.5(5) . . ?
C74 C75 C76 132.0(5) . . ?
N6 C75 C76 118.3(4) . . ?
C75 C76 P8 107.7(3) . . ?
C75 C76 H76A 110.2 . . ?
P8 C76 H76A 110.2 . . ?
C75 C76 H76B 110.2 . . ?
P8 C76 H76B 110.2 . . ?
H76A C76 H76B 108.5 . . ?
C78 C77 C80 118.3(6) . . ?
C78 C77 C79 91.6(6) . . ?
C80 C77 C79 102.6(6) . . ?
C78 C77 P7 118.0(5) . . ?
C80 C77 P7 118.0(5) . . ?
C79 C77 P7 99.5(5) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C77 C79 H79A 109.5 . . ?
C77 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C77 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
C77 C80 H80A 109.5 . . ?
C77 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C77 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C83 C81 C84 111.5(7) . . ?
C83 C81 C82 102.5(8) . . ?
C84 C81 C82 104.3(7) . . ?
C83 C81 P7 112.8(6) . . ?
C84 C81 P7 121.9(6) . . ?
C82 C81 P7 100.8(5) . . ?
C81 C82 H82A 109.5 . . ?
C81 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C81 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C81 C83 H83A 109.5 . . ?
C81 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C81 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C86 C85 C88 108.3(4) . . ?
C86 C85 C87 107.1(4) . . ?
C88 C85 C87 110.2(4) . . ?
C86 C85 P8 107.4(4) . . ?
C88 C85 P8 113.0(4) . . ?
C87 C85 P8 110.6(4) . . ?
C85 C86 H86A 109.5 . . ?
C85 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C85 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C85 C87 H87A 109.5 . . ?
C85 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C85 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
C85 C88 H88A 109.5 . . ?
C85 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C85 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C91 C89 C90 107.8(5) . . ?
C91 C89 C92 109.5(5) . . ?
C90 C89 C92 107.5(5) . . ?
C91 C89 P8 111.3(4) . . ?
C90 C89 P8 106.6(3) . . ?
C92 C89 P8 113.9(4) . . ?
C89 C90 H90A 109.5 . . ?
C89 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C89 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89 C91 H91A 109.5 . . ?
C89 C91 H91B 109.5 . . ?
H91A C91 H91B 109.5 . . ?
C89 C91 H91C 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
C89 C92 H92A 109.5 . . ?
C89 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C89 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
O2 C93 C94 110.3(4) . . ?
O2 C93 H93A 109.6 . . ?
C94 C93 H93A 109.6 . . ?
O2 C93 H93B 109.6 . . ?
C94 C93 H93B 109.6 . . ?
H93A C93 H93B 108.1 . . ?
C93 C94 H94A 109.5 . . ?
C93 C94 H94B 109.5 . . ?
H94A C94 H94B 109.5 . . ?
C93 C94 H94C 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
O2 C95 C96 111.4(4) . . ?
O2 C95 H95A 109.3 . . ?
C96 C95 H95A 109.3 . . ?
O2 C95 H95B 109.3 . . ?
C96 C95 H95B 109.3 . . ?
H95A C95 H95B 108.0 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
H96A C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C98 C97 O3 112.0(19) . . ?
C98 C97 H97A 109.2 . . ?
O3 C97 H97A 109.2 . . ?
C98 C97 H97B 109.2 . . ?
O3 C97 H97B 109.2 . . ?
H97A C97 H97B 107.9 . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C100 C99 O3 82.6(17) . . ?
C100 C99 H99A 114.9 . . ?
O3 C99 H99A 114.9 . . ?
C100 C99 H99B 114.9 . . ?
O3 C99 H99B 114.9 . . ?
H99A C99 H99B 111.9 . . ?
C99 C100 H10D 109.5 . . ?
C99 C100 H10E 109.5 . . ?
H10D C100 H10E 109.5 . . ?
C99 C100 H10F 109.5 . . ?
H10D C100 H10F 109.5 . . ?
H10E C100 H10F 109.5 . . ?
N3 Li1 N4 91.2(3) . . ?
N3 Li1 Li2 45.6(2) . . ?
N4 Li1 Li2 45.6(2) . . ?
N3 Li1 I1 86.6(3) . . ?
N4 Li1 I1 156.3(4) . . ?
Li2 Li1 I1 127.5(3) . . ?
N3 Li1 I2 156.3(4) . . ?
N4 Li1 I2 85.5(3) . . ?
Li2 Li1 I2 127.0(3) . . ?
I1 Li1 I2 105.5(2) . . ?
N3 Li1 Mo1 31.53(14) . . ?
N4 Li1 Mo1 122.3(3) . . ?
Li2 Li1 Mo1 76.8(2) . . ?
I1 Li1 Mo1 56.26(14) . . ?
I2 Li1 Mo1 147.3(3) . . ?
N3 Li1 Mo2 122.1(3) . . ?
N4 Li1 Mo2 31.20(14) . . ?
Li2 Li1 Mo2 76.7(2) . . ?
I1 Li1 Mo2 146.1(3) . . ?
I2 Li1 Mo2 55.83(14) . . ?
Mo1 Li1 Mo2 153.5(3) . . ?
O1 Li2 N3 132.7(4) . . ?
O1 Li2 N4 128.0(4) . . ?
N3 Li2 N4 99.3(3) . . ?
O1 Li2 Li1 177.8(4) . . ?
N3 Li2 Li1 49.2(2) . . ?
N4 Li2 Li1 50.1(2) . . ?
N8 Li3 N7 92.4(3) . . ?
N8 Li3 Li4 46.3(2) . . ?
N7 Li3 Li4 46.1(2) . . ?
N8 Li3 I3 142.0(4) . . ?
N7 Li3 I3 86.5(3) . . ?
Li4 Li3 I3 120.9(3) . . ?
N8 Li3 I4 85.7(3) . . ?
N7 Li3 I4 149.4(4) . . ?
Li4 Li3 I4 125.3(3) . . ?
I3 Li3 I4 113.3(3) . . ?
N8 Li3 Mo4 30.52(15) . . ?
N7 Li3 Mo4 120.9(3) . . ?
Li4 Li3 Mo4 75.7(2) . . ?
I3 Li3 Mo4 143.0(3) . . ?
I4 Li3 Mo4 55.84(14) . . ?
N8 Li3 Mo3 120.9(3) . . ?
N7 Li3 Mo3 31.20(15) . . ?
Li4 Li3 Mo3 75.4(2) . . ?
I3 Li3 Mo3 56.54(15) . . ?
I4 Li3 Mo3 148.9(3) . . ?
Mo4 Li3 Mo3 151.1(3) . . ?
O2 Li4 N8 127.4(4) . . ?
O2 Li4 N7 134.7(4) . . ?
N8 Li4 N7 97.7(3) . . ?
O2 Li4 Li3 173.9(4) . . ?
N8 Li4 Li3 47.2(2) . . ?
N7 Li4 Li3 50.5(2) . . ?
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
N1 Mo1 N3 Li2 -56.7(12) . . . . ?
P2 Mo1 N3 Li2 -135.0(11) . . . . ?
P1 Mo1 N3 Li2 23.6(12) . . . . ?
I1 Mo1 N3 Li2 127.5(11) . . . . ?
Li1 Mo1 N3 Li2 143.3(12) . . . . ?
N1 Mo1 N3 Li1 160.0(3) . . . . ?
P2 Mo1 N3 Li1 81.7(3) . . . . ?
P1 Mo1 N3 Li1 -119.7(3) . . . . ?
I1 Mo1 N3 Li1 -15.8(3) . . . . ?
N2 Mo2 N4 Li2 -49.7(13) . . . . ?
P4 Mo2 N4 Li2 -127.8(13) . . . . ?
P3 Mo2 N4 Li2 30.6(13) . . . . ?
I2 Mo2 N4 Li2 132.9(13) . . . . ?
Li1 Mo2 N4 Li2 150.3(14) . . . . ?
N2 Mo2 N4 Li1 160.0(3) . . . . ?
P4 Mo2 N4 Li1 81.9(3) . . . . ?
P3 Mo2 N4 Li1 -119.8(3) . . . . ?
I2 Mo2 N4 Li1 -17.4(3) . . . . ?
N5 Mo3 N7 Li4 -82.4(7) . . . . ?
P5 Mo3 N7 Li4 -163.3(7) . . . . ?
P6 Mo3 N7 Li4 -3.7(7) . . . . ?
I3 Mo3 N7 Li4 94.6(7) . . . . ?
Li3 Mo3 N7 Li4 110.2(8) . . . . ?
N5 Mo3 N7 Li3 167.4(3) . . . . ?
P5 Mo3 N7 Li3 86.5(3) . . . . ?
P6 Mo3 N7 Li3 -114.0(3) . . . . ?
I3 Mo3 N7 Li3 -15.7(3) . . . . ?
N6 Mo4 N8 Li4 -60.4(7) . . . . ?
P8 Mo4 N8 Li4 -139.7(7) . . . . ?
P7 Mo4 N8 Li4 19.7(7) . . . . ?
I4 Mo4 N8 Li4 120.0(7) . . . . ?
Li3 Mo4 N8 Li4 131.4(8) . . . . ?
N6 Mo4 N8 Li3 168.2(3) . . . . ?
P8 Mo4 N8 Li3 88.8(3) . . . . ?
P7 Mo4 N8 Li3 -111.7(3) . . . . ?
I4 Mo4 N8 Li3 -11.4(3) . . . . ?
C7 P1 C1 C2 143.6(3) . . . . ?
C11 P1 C1 C2 -101.2(3) . . . . ?
Mo1 P1 C1 C2 16.7(3) . . . . ?
C5 N1 C2 C3 0.7(4) . . . . ?
Mo1 N1 C2 C3 179.4(3) . . . . ?
C5 N1 C2 C1 -173.9(4) . . . . ?
Mo1 N1 C2 C1 4.7(5) . . . . ?
P1 C1 C2 C3 171.2(4) . . . . ?
P1 C1 C2 N1 -15.6(5) . . . . ?
N1 C2 C3 C4 -0.4(5) . . . . ?
C1 C2 C3 C4 173.4(4) . . . . ?
C2 C3 C4 C5 0.0(5) . . . . ?
C3 C4 C5 N1 0.5(5) . . . . ?
C3 C4 C5 C6 -178.4(4) . . . . ?
C2 N1 C5 C4 -0.7(5) . . . . ?
Mo1 N1 C5 C4 -179.4(3) . . . . ?
C2 N1 C5 C6 178.3(4) . . . . ?
Mo1 N1 C5 C6 -0.4(5) . . . . ?
C4 C5 C6 P2 148.5(4) . . . . ?
N1 C5 C6 P2 -30.2(5) . . . . ?
C19 P2 C6 C5 168.6(3) . . . . ?
C15 P2 C6 C5 -74.9(3) . . . . ?
Mo1 P2 C6 C5 39.5(3) . . . . ?
C1 P1 C7 C10 44.3(4) . . . . ?
C11 P1 C7 C10 -64.6(4) . . . . ?
Mo1 P1 C7 C10 157.2(3) . . . . ?
C1 P1 C7 C8 -75.2(3) . . . . ?
C11 P1 C7 C8 175.9(3) . . . . ?
Mo1 P1 C7 C8 37.8(4) . . . . ?
C1 P1 C7 C9 168.3(3) . . . . ?
C11 P1 C7 C9 59.4(4) . . . . ?
Mo1 P1 C7 C9 -78.7(3) . . . . ?
C1 P1 C11 C13 170.6(3) . . . . ?
C7 P1 C11 C13 -80.8(4) . . . . ?
Mo1 P1 C11 C13 61.0(3) . . . . ?
C1 P1 C11 C14 -66.2(4) . . . . ?
C7 P1 C11 C14 42.4(4) . . . . ?
Mo1 P1 C11 C14 -175.8(3) . . . . ?
C1 P1 C11 C12 53.5(3) . . . . ?
C7 P1 C11 C12 162.1(3) . . . . ?
Mo1 P1 C11 C12 -56.1(3) . . . . ?
C6 P2 C19 C21 -60.2(3) . . . . ?
C15 P2 C19 C21 -171.7(3) . . . . ?
Mo1 P2 C19 C21 50.6(3) . . . . ?
C6 P2 C19 C22 58.8(4) . . . . ?
C15 P2 C19 C22 -52.6(4) . . . . ?
Mo1 P2 C19 C22 169.6(3) . . . . ?
C6 P2 C19 C20 -176.9(3) . . . . ?
C15 P2 C19 C20 71.6(3) . . . . ?
Mo1 P2 C19 C20 -66.1(3) . . . . ?
C29 P3 C23 C24 145.7(3) . . . . ?
C33 P3 C23 C24 -98.7(3) . . . . ?
Mo2 P3 C23 C24 18.6(3) . . . . ?
C27 N2 C24 C25 1.0(5) . . . . ?
Mo2 N2 C24 C25 -177.6(3) . . . . ?
C27 N2 C24 C23 -172.8(4) . . . . ?
Mo2 N2 C24 C23 8.5(5) . . . . ?
P3 C23 C24 C25 168.6(4) . . . . ?
P3 C23 C24 N2 -19.0(5) . . . . ?
N2 C24 C25 C26 -0.4(5) . . . . ?
C23 C24 C25 C26 172.5(4) . . . . ?
C24 C25 C26 C27 -0.4(5) . . . . ?
C25 C26 C27 N2 1.0(5) . . . . ?
C25 C26 C27 C28 -178.0(4) . . . . ?
C24 N2 C27 C26 -1.3(5) . . . . ?
Mo2 N2 C27 C26 177.4(3) . . . . ?
C24 N2 C27 C28 177.9(4) . . . . ?
Mo2 N2 C27 C28 -3.4(5) . . . . ?
C26 C27 C28 P4 151.8(4) . . . . ?
N2 C27 C28 P4 -27.2(5) . . . . ?
C41 P4 C28 C27 166.4(3) . . . . ?
C37 P4 C28 C27 -76.5(3) . . . . ?
Mo2 P4 C28 C27 37.6(3) . . . . ?
C23 P3 C29 C32 42.5(4) . . . . ?
C33 P3 C29 C32 -66.3(4) . . . . ?
Mo2 P3 C29 C32 155.3(3) . . . . ?
C23 P3 C29 C30 167.2(3) . . . . ?
C33 P3 C29 C30 58.4(4) . . . . ?
Mo2 P3 C29 C30 -80.0(3) . . . . ?
C23 P3 C29 C31 -75.6(3) . . . . ?
C33 P3 C29 C31 175.6(3) . . . . ?
Mo2 P3 C29 C31 37.2(4) . . . . ?
C23 P3 C33 C34 171.0(3) . . . . ?
C29 P3 C33 C34 -80.9(4) . . . . ?
Mo2 P3 C33 C34 61.6(3) . . . . ?
C23 P3 C33 C35 52.9(3) . . . . ?
C29 P3 C33 C35 161.0(3) . . . . ?
Mo2 P3 C33 C35 -56.6(3) . . . . ?
C23 P3 C33 C36 -66.0(4) . . . . ?
C29 P3 C33 C36 42.1(4) . . . . ?
Mo2 P3 C33 C36 -175.5(3) . . . . ?
C28 P4 C37 C40 -31.4(4) . . . . ?
C41 P4 C37 C40 80.4(4) . . . . ?
Mo2 P4 C37 C40 -137.4(3) . . . . ?
C28 P4 C37 C39 -155.5(3) . . . . ?
C41 P4 C37 C39 -43.6(4) . . . . ?
Mo2 P4 C37 C39 98.6(3) . . . . ?
C28 P4 C37 C38 88.0(3) . . . . ?
C41 P4 C37 C38 -160.1(3) . . . . ?
Mo2 P4 C37 C38 -17.9(3) . . . . ?
C28 P4 C41 C44 59.2(3) . . . . ?
C37 P4 C41 C44 -53.5(4) . . . . ?
Mo2 P4 C41 C44 170.5(2) . . . . ?
C28 P4 C41 C43 -176.8(3) . . . . ?
C37 P4 C41 C43 70.5(3) . . . . ?
Mo2 P4 C41 C43 -65.5(3) . . . . ?
C28 P4 C41 C42 -59.8(3) . . . . ?
C37 P4 C41 C42 -172.5(3) . . . . ?
Mo2 P4 C41 C42 51.5(3) . . . . ?
C47 O1 C45 C46 -177.2(4) . . . . ?
Li2 O1 C45 C46 4.8(7) . . . . ?
C45 O1 C47 C48 -176.2(4) . . . . ?
Li2 O1 C47 C48 1.9(7) . . . . ?
C55 P5 C49 C50 106.8(3) . . . . ?
C59 P5 C49 C50 -138.2(3) . . . . ?
Mo3 P5 C49 C50 -11.7(4) . . . . ?
C53 N5 C50 C51 0.3(5) . . . . ?
Mo3 N5 C50 C51 -170.6(3) . . . . ?
C53 N5 C50 C49 174.7(4) . . . . ?
Mo3 N5 C50 C49 3.8(6) . . . . ?
P5 C49 C50 C51 -179.8(4) . . . . ?
P5 C49 C50 N5 7.1(5) . . . . ?
N5 C50 C51 C52 -0.5(5) . . . . ?
C49 C50 C51 C52 -174.2(5) . . . . ?
C50 C51 C52 C53 0.5(6) . . . . ?
C51 C52 C53 N5 -0.3(6) . . . . ?
C51 C52 C53 C54 174.6(5) . . . . ?
C50 N5 C53 C52 0.0(5) . . . . ?
Mo3 N5 C53 C52 171.1(3) . . . . ?
C50 N5 C53 C54 -175.7(4) . . . . ?
Mo3 N5 C53 C54 -4.7(6) . . . . ?
C52 C53 C54 P6 -141.2(5) . . . . ?
N5 C53 C54 P6 33.4(5) . . . . ?
C63 P6 C54 C53 -167.3(3) . . . . ?
C67 P6 C54 C53 76.1(4) . . . . ?
Mo3 P6 C54 C53 -39.8(3) . . . . ?
C49 P5 C55 C58 64.6(4) . . . . ?
C59 P5 C55 C58 -43.2(4) . . . . ?
Mo3 P5 C55 C58 175.6(3) . . . . ?
C49 P5 C55 C57 -55.3(4) . . . . ?
C59 P5 C55 C57 -163.1(3) . . . . ?
Mo3 P5 C55 C57 55.7(3) . . . . ?
C49 P5 C55 C56 -172.6(3) . . . . ?
C59 P5 C55 C56 79.5(4) . . . . ?
Mo3 P5 C55 C56 -61.7(3) . . . . ?
C49 P5 C59 C60 -166.3(3) . . . . ?
C55 P5 C59 C60 -56.8(4) . . . . ?
Mo3 P5 C59 C60 80.8(3) . . . . ?
C49 P5 C59 C61 76.1(3) . . . . ?
C55 P5 C59 C61 -174.4(3) . . . . ?
Mo3 P5 C59 C61 -36.9(3) . . . . ?
C49 P5 C59 C62 -42.1(4) . . . . ?
C55 P5 C59 C62 67.3(4) . . . . ?
Mo3 P5 C59 C62 -155.1(3) . . . . ?
C54 P6 C63 C64 71.3(4) . . . . ?
C67 P6 C63 C64 -178.1(4) . . . . ?
Mo3 P6 C63 C64 -39.2(5) . . . . ?
C54 P6 C63 C65 -172.7(4) . . . . ?
C67 P6 C63 C65 -62.1(5) . . . . ?
Mo3 P6 C63 C65 76.8(4) . . . . ?
C54 P6 C63 C66 -47.8(5) . . . . ?
C67 P6 C63 C66 62.8(5) . . . . ?
Mo3 P6 C63 C66 -158.3(4) . . . . ?
C54 P6 C67 C69 162.0(5) . . . . ?
C63 P6 C67 C69 51.3(6) . . . . ?
Mo3 P6 C67 C69 -92.2(6) . . . . ?
C54 P6 C67 C68 -80.5(5) . . . . ?
C63 P6 C67 C68 168.8(4) . . . . ?
Mo3 P6 C67 C68 25.3(5) . . . . ?
C54 P6 C67 C70 35.5(7) . . . . ?
C63 P6 C67 C70 -75.2(7) . . . . ?
Mo3 P6 C67 C70 141.3(6) . . . . ?
C81 P7 C71 C72 89.4(6) . . . . ?
C77 P7 C71 C72 -156.5(5) . . . . ?
Mo4 P7 C71 C72 -37.1(5) . . . . ?
C75 N6 C72 C73 -1.2(8) . . . . ?
Mo4 N6 C72 C73 179.4(5) . . . . ?
C75 N6 C72 C71 164.2(5) . . . . ?
Mo4 N6 C72 C71 -15.2(9) . . . . ?
P7 C71 C72 C73 -161.1(8) . . . . ?
P7 C71 C72 N6 36.7(8) . . . . ?
N6 C72 C73 C74 0.3(9) . . . . ?
C71 C72 C73 C74 -162.3(7) . . . . ?
C72 C73 C74 C75 0.8(8) . . . . ?
C73 C74 C75 N6 -1.5(7) . . . . ?
C73 C74 C75 C76 172.2(6) . . . . ?
C72 N6 C75 C74 1.7(6) . . . . ?
Mo4 N6 C75 C74 -178.9(4) . . . . ?
C72 N6 C75 C76 -173.1(5) . . . . ?
Mo4 N6 C75 C76 6.4(6) . . . . ?
C74 C75 C76 P8 155.6(5) . . . . ?
N6 C75 C76 P8 -31.1(6) . . . . ?
C85 P8 C76 C75 162.2(4) . . . . ?
C89 P8 C76 C75 -82.0(4) . . . . ?
Mo4 P8 C76 C75 35.6(4) . . . . ?
C81 P7 C77 C78 -154.1(7) . . . . ?
C71 P7 C77 C78 95.8(8) . . . . ?
Mo4 P7 C77 C78 -7.2(9) . . . . ?
C81 P7 C77 C80 52.7(8) . . . . ?
C71 P7 C77 C80 -57.4(7) . . . . ?
Mo4 P7 C77 C80 -160.4(5) . . . . ?
C81 P7 C77 C79 -57.2(5) . . . . ?
C71 P7 C77 C79 -167.2(5) . . . . ?
Mo4 P7 C77 C79 89.7(4) . . . . ?
C77 P7 C81 C83 103.5(8) . . . . ?
C71 P7 C81 C83 -154.7(7) . . . . ?
Mo4 P7 C81 C83 -42.4(8) . . . . ?
C77 P7 C81 C84 -33.4(8) . . . . ?
C71 P7 C81 C84 68.4(8) . . . . ?
Mo4 P7 C81 C84 -179.2(6) . . . . ?
C77 P7 C81 C82 -147.9(6) . . . . ?
C71 P7 C81 C82 -46.1(7) . . . . ?
Mo4 P7 C81 C82 66.2(6) . . . . ?
C76 P8 C85 C86 -58.6(4) . . . . ?
C89 P8 C85 C86 -169.3(3) . . . . ?
Mo4 P8 C85 C86 52.2(4) . . . . ?
C76 P8 C85 C88 60.9(4) . . . . ?
C89 P8 C85 C88 -49.9(4) . . . . ?
Mo4 P8 C85 C88 171.6(3) . . . . ?
C76 P8 C85 C87 -175.1(4) . . . . ?
C89 P8 C85 C87 74.1(4) . . . . ?
Mo4 P8 C85 C87 -64.3(4) . . . . ?
C76 P8 C89 C91 -157.0(4) . . . . ?
C85 P8 C89 C91 -45.8(4) . . . . ?
Mo4 P8 C89 C91 96.3(4) . . . . ?
C76 P8 C89 C90 85.7(4) . . . . ?
C85 P8 C89 C90 -163.1(4) . . . . ?
Mo4 P8 C89 C90 -21.0(4) . . . . ?
C76 P8 C89 C92 -32.7(5) . . . . ?
C85 P8 C89 C92 78.5(5) . . . . ?
Mo4 P8 C89 C92 -139.4(4) . . . . ?
C95 O2 C93 C94 -178.5(5) . . . . ?
Li4 O2 C93 C94 -12.5(7) . . . . ?
C93 O2 C95 C96 -171.9(5) . . . . ?
Li4 O2 C95 C96 22.3(7) . . . . ?
C99 O3 C97 C98 -40(3) . . . . ?
C97 O3 C99 C100 -84(3) . . . . ?
C47 O1 Li2 N3 -134.2(6) . . . . ?
C45 O1 Li2 N3 43.6(8) . . . . ?
C47 O1 Li2 N4 44.9(7) . . . . ?
C45 O1 Li2 N4 -137.3(5) . . . . ?
#==============================================================================
# Additional structures and associated data_4Li-4C22H42IMoN2P2-3C4H10O 
# identifiers should be added at this point if there is more than one 
# structure analysis in the CIF.
