# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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_2c
_database_code_depnum_ccdc_archive 'CCDC 1883301'
_audit_update_record             
;
2018-12-05 deposited with the CCDC.
2019-01-21 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C19 H35 I3 Mo N P2'
_chemical_formula_moiety         'C19 H35 I3 Mo N P2'
_chemical_formula_weight         816.09
_chemical_melting_point          ?

#==============================================================================
# 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                   26.9513(9)
_cell_length_b                   17.2697(6)
_cell_length_c                   11.1949(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     5210.6(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    34729
_cell_measurement_theta_min      1.82
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    2.080
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3096.00
_exptl_absorpt_coefficient_mu    4.187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.434
_exptl_absorpt_correction_T_max  0.658

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

_diffrn_ambient_temperature      173
_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            47008
_diffrn_reflns_av_unetI/netI     0.1227
_diffrn_reflns_av_R_equivalents  0.1510
_diffrn_reflns_theta_max         27.479
_diffrn_reflns_theta_min         2.296
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             5967
_reflns_number_gt                5182
_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          0.0843
_refine_ls_R_factor_gt           0.0720
_refine_ls_wR_factor_ref         0.1763
_refine_ls_wR_factor_gt          0.1694
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         5967
_refine_ls_number_parameters     243
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+235.0000P] 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         2.28
_refine_diff_density_min         -1.97
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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)
;
I I -0.4742 1.8119
;
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)
;
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
I1 I 0.15348(3) 0.03153(5) 0.45838(6) 0.0326(2) Uani 1 1 d . . . . .
I2 I 0.05713(3) 0.12135(4) 0.23687(7) 0.02653(19) Uani 1 1 d . . . . .
I3 I 0.21273(3) -0.08606(4) 0.19255(7) 0.02377(18) Uani 1 1 d . . . . .
Mo1 Mo 0.13549(3) 0.01903(5) 0.21758(7) 0.01492(19) Uani 1 1 d . . . . .
P1 P 0.07016(10) -0.08820(15) 0.2219(2) 0.0182(5) Uani 1 1 d . . . . .
P2 P 0.19330(11) 0.11944(15) 0.1239(2) 0.0188(5) Uani 1 1 d . . . . .
N1 N 0.1234(3) 0.0011(5) 0.0224(7) 0.0197(18) Uani 1 1 d . . . . .
C1 C 0.0445(4) -0.0652(7) 0.0732(10) 0.024(2) Uani 1 1 d . . . . .
H1A H 0.026241 -0.110731 0.042469 0.029 Uiso 1 1 calc R U . . .
H1B H 0.020676 -0.021854 0.080778 0.029 Uiso 1 1 calc R U . . .
C2 C 0.0838(4) -0.0435(6) -0.0135(10) 0.021(2) Uani 1 1 d . . . . .
C3 C 0.0777(5) -0.0628(8) -0.1356(11) 0.032(3) Uani 1 1 d . . . . .
H3 H 0.050963 -0.094848 -0.160261 0.038 Uiso 1 1 calc R U . . .
C4 C 0.1110(5) -0.0344(8) -0.2184(9) 0.032(3) Uani 1 1 d . . . . .
H4 H 0.106965 -0.046361 -0.300654 0.038 Uiso 1 1 calc R U . . .
C5 C 0.1498(5) 0.0109(7) -0.1821(9) 0.027(2) Uani 1 1 d . . . . .
H5 H 0.172016 0.032115 -0.239354 0.032 Uiso 1 1 calc R U . . .
C6 C 0.1567(4) 0.0258(6) -0.0606(9) 0.021(2) Uani 1 1 d . . . . .
C7 C 0.2011(4) 0.0688(7) -0.0188(9) 0.023(2) Uani 1 1 d . . . . .
H7A H 0.210330 0.107161 -0.080642 0.028 Uiso 1 1 calc R U . . .
H7B H 0.229025 0.031864 -0.011107 0.028 Uiso 1 1 calc R U . . .
C8 C 0.0142(5) -0.0815(7) 0.3173(11) 0.030(3) Uani 1 1 d . . . . .
H8 H 0.003350 -0.026355 0.310674 0.036 Uiso 1 1 calc R U . . .
C9 C 0.0247(7) -0.0931(11) 0.4472(13) 0.062(5) Uani 1 1 d . . . . .
H9A H 0.030881 -0.148102 0.462681 0.074 Uiso 1 1 calc R U . . .
H9B H -0.003927 -0.075863 0.494209 0.074 Uiso 1 1 calc R U . . .
H9C H 0.053994 -0.062873 0.469927 0.074 Uiso 1 1 calc R U . . .
C10 C -0.0306(6) -0.1287(10) 0.2781(16) 0.054(4) Uani 1 1 d . . . . .
H10A H -0.059644 -0.113264 0.325100 0.064 Uiso 1 1 calc R U . . .
H10B H -0.023959 -0.183877 0.290620 0.064 Uiso 1 1 calc R U . . .
H10C H -0.037116 -0.119268 0.193161 0.064 Uiso 1 1 calc R U . . .
C11 C 0.0933(5) -0.1877(6) 0.2117(10) 0.027(2) Uani 1 1 d . . . . .
H11 H 0.122172 -0.185928 0.155669 0.033 Uiso 1 1 calc R U . . .
C12 C 0.1143(6) -0.2144(8) 0.3325(12) 0.040(3) Uani 1 1 d . . . . .
H12A H 0.125840 -0.268082 0.325830 0.048 Uiso 1 1 calc R U . . .
H12B H 0.088319 -0.211244 0.393562 0.048 Uiso 1 1 calc R U . . .
H12C H 0.142151 -0.181042 0.355231 0.048 Uiso 1 1 calc R U . . .
C13 C 0.0582(5) -0.2482(8) 0.1618(14) 0.043(3) Uani 1 1 d . . . . .
H13A H 0.034715 -0.264108 0.223968 0.052 Uiso 1 1 calc R U . . .
H13B H 0.077250 -0.293346 0.135003 0.052 Uiso 1 1 calc R U . . .
H13C H 0.039916 -0.226366 0.094011 0.052 Uiso 1 1 calc R U . . .
C14 C 0.1743(5) 0.2181(7) 0.0755(10) 0.028(2) Uani 1 1 d . . . . .
H14 H 0.202973 0.240506 0.030506 0.033 Uiso 1 1 calc R U . . .
C15 C 0.1641(5) 0.2724(6) 0.1801(12) 0.033(3) Uani 1 1 d . . . . .
H15A H 0.136441 0.252076 0.227548 0.040 Uiso 1 1 calc R U . . .
H15B H 0.155500 0.323875 0.149688 0.040 Uiso 1 1 calc R U . . .
H15C H 0.193780 0.276086 0.230358 0.040 Uiso 1 1 calc R U . . .
C16 C 0.1300(5) 0.2172(8) -0.0105(11) 0.037(3) Uani 1 1 d . . . . .
H16A H 0.125604 0.268943 -0.044962 0.044 Uiso 1 1 calc R U . . .
H16B H 0.099977 0.202401 0.033088 0.044 Uiso 1 1 calc R U . . .
H16C H 0.136253 0.179825 -0.074595 0.044 Uiso 1 1 calc R U . . .
C17 C 0.2580(5) 0.1283(8) 0.1779(11) 0.032(3) Uani 1 1 d . . . . .
H17 H 0.271098 0.074151 0.178852 0.038 Uiso 1 1 calc R U . . .
C18 C 0.2623(5) 0.1561(10) 0.3062(11) 0.044(4) Uani 1 1 d . . . . .
H18A H 0.263828 0.212785 0.307616 0.052 Uiso 1 1 calc R U . . .
H18B H 0.292556 0.134836 0.342149 0.052 Uiso 1 1 calc R U . . .
H18C H 0.233360 0.138571 0.351754 0.052 Uiso 1 1 calc R U . . .
C19 C 0.2918(5) 0.1715(7) 0.0951(12) 0.034(3) Uani 1 1 d . . . . .
H19A H 0.326252 0.164893 0.121159 0.041 Uiso 1 1 calc R U . . .
H19B H 0.283239 0.226688 0.096159 0.041 Uiso 1 1 calc R U . . .
H19C H 0.288013 0.151303 0.013823 0.041 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_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 2.7475(11) . ?
I2 Mo1 2.7623(11) . ?
I3 Mo1 2.7760(11) . ?
Mo1 N1 2.231(8) . ?
Mo1 P1 2.556(3) . ?
Mo1 P2 2.556(3) . ?
P1 C11 1.832(11) . ?
P1 C1 1.846(11) . ?
P1 C8 1.851(11) . ?
P2 C7 1.834(11) . ?
P2 C17 1.852(13) . ?
P2 C14 1.860(12) . ?
N1 C6 1.360(14) . ?
N1 C2 1.375(14) . ?
C1 C2 1.485(16) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.417(15) . ?
C3 C4 1.380(18) . ?
C3 H3 0.9500 . ?
C4 C5 1.368(17) . ?
C4 H4 0.9500 . ?
C5 C6 1.397(14) . ?
C5 H5 0.9500 . ?
C6 C7 1.483(15) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.494(19) . ?
C8 C10 1.522(19) . ?
C8 H8 1.0000 . ?
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 1.517(17) . ?
C11 C12 1.537(16) . ?
C11 H11 1.0000 . ?
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 C15 1.525(16) . ?
C14 C16 1.533(18) . ?
C14 H14 1.0000 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C19 1.499(17) . ?
C17 C18 1.519(17) . ?
C17 H17 1.0000 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 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 P1 79.5(2) . . ?
N1 Mo1 P2 77.4(2) . . ?
P1 Mo1 P2 156.81(9) . . ?
N1 Mo1 I1 176.1(2) . . ?
P1 Mo1 I1 99.20(7) . . ?
P2 Mo1 I1 103.99(7) . . ?
N1 Mo1 I2 93.1(2) . . ?
P1 Mo1 I2 86.29(7) . . ?
P2 Mo1 I2 93.68(7) . . ?
I1 Mo1 I2 90.46(3) . . ?
N1 Mo1 I3 85.4(2) . . ?
P1 Mo1 I3 92.57(7) . . ?
P2 Mo1 I3 86.85(7) . . ?
I1 Mo1 I3 91.04(3) . . ?
I2 Mo1 I3 178.25(4) . . ?
C11 P1 C1 105.9(5) . . ?
C11 P1 C8 111.8(6) . . ?
C1 P1 C8 101.7(6) . . ?
C11 P1 Mo1 116.4(4) . . ?
C1 P1 Mo1 94.9(4) . . ?
C8 P1 Mo1 121.8(4) . . ?
C7 P2 C17 102.5(5) . . ?
C7 P2 C14 102.4(5) . . ?
C17 P2 C14 106.2(6) . . ?
C7 P2 Mo1 95.9(3) . . ?
C17 P2 Mo1 119.7(4) . . ?
C14 P2 Mo1 125.0(4) . . ?
C6 N1 C2 119.2(9) . . ?
C6 N1 Mo1 121.9(7) . . ?
C2 N1 Mo1 118.5(7) . . ?
C2 C1 P1 112.1(8) . . ?
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 . . ?
N1 C2 C3 120.2(10) . . ?
N1 C2 C1 120.2(9) . . ?
C3 C2 C1 119.2(10) . . ?
C4 C3 C2 119.3(11) . . ?
C4 C3 H3 120.4 . . ?
C2 C3 H3 120.4 . . ?
C5 C4 C3 120.1(10) . . ?
C5 C4 H4 120.0 . . ?
C3 C4 H4 120.0 . . ?
C4 C5 C6 119.7(11) . . ?
C4 C5 H5 120.1 . . ?
C6 C5 H5 120.1 . . ?
N1 C6 C5 121.3(10) . . ?
N1 C6 C7 118.3(9) . . ?
C5 C6 C7 120.4(10) . . ?
C6 C7 P2 114.9(7) . . ?
C6 C7 H7A 108.5 . . ?
P2 C7 H7A 108.5 . . ?
C6 C7 H7B 108.5 . . ?
P2 C7 H7B 108.5 . . ?
H7A C7 H7B 107.5 . . ?
C9 C8 C10 111.1(13) . . ?
C9 C8 P1 113.6(10) . . ?
C10 C8 P1 116.5(9) . . ?
C9 C8 H8 104.8 . . ?
C10 C8 H8 104.8 . . ?
P1 C8 H8 104.8 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C13 C11 C12 110.3(11) . . ?
C13 C11 P1 117.2(9) . . ?
C12 C11 P1 110.6(8) . . ?
C13 C11 H11 106.0 . . ?
C12 C11 H11 106.0 . . ?
P1 C11 H11 106.0 . . ?
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 . . ?
C15 C14 C16 110.3(10) . . ?
C15 C14 P2 112.9(8) . . ?
C16 C14 P2 112.8(9) . . ?
C15 C14 H14 106.8 . . ?
C16 C14 H14 106.8 . . ?
P2 C14 H14 106.8 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C17 C18 112.4(11) . . ?
C19 C17 P2 114.3(9) . . ?
C18 C17 P2 114.0(9) . . ?
C19 C17 H17 105.0 . . ?
C18 C17 H17 105.0 . . ?
P2 C17 H17 105.0 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 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
C11 P1 C1 C2 -80.3(9) . . . . ?
C8 P1 C1 C2 162.7(8) . . . . ?
Mo1 P1 C1 C2 38.9(8) . . . . ?
C6 N1 C2 C3 -0.6(16) . . . . ?
Mo1 N1 C2 C3 -173.6(8) . . . . ?
C6 N1 C2 C1 -174.5(10) . . . . ?
Mo1 N1 C2 C1 12.5(13) . . . . ?
P1 C1 C2 N1 -38.9(13) . . . . ?
P1 C1 C2 C3 147.2(9) . . . . ?
N1 C2 C3 C4 -1.9(18) . . . . ?
C1 C2 C3 C4 172.0(11) . . . . ?
C2 C3 C4 C5 1(2) . . . . ?
C3 C4 C5 C6 3(2) . . . . ?
C2 N1 C6 C5 4.2(16) . . . . ?
Mo1 N1 C6 C5 176.9(8) . . . . ?
C2 N1 C6 C7 -175.5(10) . . . . ?
Mo1 N1 C6 C7 -2.8(14) . . . . ?
C4 C5 C6 N1 -5.2(18) . . . . ?
C4 C5 C6 C7 174.5(12) . . . . ?
N1 C6 C7 P2 -25.5(14) . . . . ?
C5 C6 C7 P2 154.8(9) . . . . ?
C17 P2 C7 C6 156.5(9) . . . . ?
C14 P2 C7 C6 -93.5(9) . . . . ?
Mo1 P2 C7 C6 34.3(9) . . . . ?
C11 P1 C8 C9 71.0(13) . . . . ?
C1 P1 C8 C9 -176.5(11) . . . . ?
Mo1 P1 C8 C9 -73.2(12) . . . . ?
C11 P1 C8 C10 -60.0(12) . . . . ?
C1 P1 C8 C10 52.5(12) . . . . ?
Mo1 P1 C8 C10 155.8(10) . . . . ?
C1 P1 C11 C13 -50.6(11) . . . . ?
C8 P1 C11 C13 59.3(11) . . . . ?
Mo1 P1 C11 C13 -154.5(9) . . . . ?
C1 P1 C11 C12 -178.3(9) . . . . ?
C8 P1 C11 C12 -68.4(11) . . . . ?
Mo1 P1 C11 C12 77.9(10) . . . . ?
C7 P2 C14 C15 178.6(9) . . . . ?
C17 P2 C14 C15 -74.3(10) . . . . ?
Mo1 P2 C14 C15 72.2(10) . . . . ?
C7 P2 C14 C16 52.6(9) . . . . ?
C17 P2 C14 C16 159.8(8) . . . . ?
Mo1 P2 C14 C16 -53.8(10) . . . . ?
C7 P2 C17 C19 58.9(10) . . . . ?
C14 P2 C17 C19 -48.2(10) . . . . ?
Mo1 P2 C17 C19 163.3(8) . . . . ?
C7 P2 C17 C18 -169.9(10) . . . . ?
C14 P2 C17 C18 83.1(11) . . . . ?
Mo1 P2 C17 C18 -65.5(11) . . . . ?


#==============================================================================
# Additional structures and associated data_? 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_2f
_database_code_depnum_ccdc_archive 'CCDC 1883304'
_audit_update_record             
;
2018-12-12 deposited with the CCDC.
2019-01-21 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C24 H45 I3 Mo N P2'
_chemical_formula_moiety         'C24 H45 I3 Mo N P2'
_chemical_formula_weight         886.23
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      tetragonal
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
_space_group_IT_number           88
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z'
'-y+3/4, x+1/4, z+1/4'
'y+1/4, -x+1/4, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'y+3/4, -x+3/4, z+3/4'
'-x, -y, -z'
'x, y-1/2, -z'
'y-3/4, -x-1/4, -z-1/4'
'-y-1/4, x-1/4, -z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'-y+1/4, x+1/4, -z+1/4'
#------------------------------------------------------------------------------
_cell_length_a                   23.5322(6)
_cell_length_b                   23.5322(6)
_cell_length_c                   21.9910(6)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     12177.8(6)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    33477
_cell_measurement_theta_min      3.07
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.933
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6832.00
_exptl_absorpt_coefficient_mu    3.592
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.784
_exptl_absorpt_correction_T_max  1.000

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

_diffrn_ambient_temperature      173
_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            57843
_diffrn_reflns_av_unetI/netI     0.0695
_diffrn_reflns_av_R_equivalents  0.1248
_diffrn_reflns_theta_max         27.482
_diffrn_reflns_theta_min         3.256
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.981
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             6871
_reflns_number_gt                4754
_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          0.0876
_refine_ls_R_factor_gt           0.0552
_refine_ls_wR_factor_ref         0.1502
_refine_ls_wR_factor_gt          0.1340
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6871
_refine_ls_number_parameters     293
_refine_ls_goodness_of_fit_ref   0.987
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0865P)²+13.3585P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.90
_refine_diff_density_min         -2.74
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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)
;
I I -0.4742 1.8119
;
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)
;
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
I1 I 0.08715(3) 0.79144(3) 0.01007(3) 0.04698(19) Uani 1 1 d . . . . .
I2 I 0.24045(2) 0.74716(3) -0.04496(2) 0.03622(16) Uani 1 1 d . . . . .
I3 I 0.27099(2) 0.68182(2) 0.11705(3) 0.03150(15) Uani 1 1 d . . . . .
Mo1 Mo 0.17707(3) 0.73549(3) 0.05996(3) 0.01871(15) Uani 1 1 d . . . . .
P1 P 0.19758(8) 0.82777(8) 0.12542(9) 0.0202(4) Uani 1 1 d . . . . .
P2 P 0.12679(8) 0.63727(8) 0.03492(8) 0.0208(4) Uani 1 1 d . . . . .
N1 N 0.1294(2) 0.7194(2) 0.1441(3) 0.0203(12) Uani 1 1 d . . . . .
C1 C 0.1924(3) 0.7876(3) 0.1967(3) 0.0239(15) Uani 1 1 d . . . . .
H1A H 0.228440 0.766920 0.203500 0.029 Uiso 1 1 calc R U . . .
H1B H 0.187222 0.814583 0.230799 0.029 Uiso 1 1 calc R U . . .
C2 C 0.1442(3) 0.7459(3) 0.1968(3) 0.0176(13) Uani 1 1 d . . . . .
C3 C 0.1144(3) 0.7340(3) 0.2513(3) 0.0238(15) Uani 1 1 d . . . . .
H3 H 0.125176 0.752752 0.287751 0.029 Uiso 1 1 calc R U . . .
C4 C 0.0700(3) 0.6954(3) 0.2524(3) 0.0236(15) Uani 1 1 d . . . . .
C5 C 0.0566(3) 0.6696(3) 0.1972(4) 0.0268(16) Uani 1 1 d . . . . .
H5 H 0.026565 0.642606 0.196295 0.032 Uiso 1 1 calc R U . . .
C6 C 0.0844(3) 0.6813(3) 0.1448(3) 0.0222(15) Uani 1 1 d . . . . .
C7 C 0.0673(3) 0.6542(3) 0.0862(3) 0.0217(15) Uani 1 1 d . . . . .
H7A H 0.040780 0.679967 0.064699 0.026 Uiso 1 1 calc R U . . .
H7B H 0.046385 0.618649 0.095300 0.026 Uiso 1 1 calc R U . . .
C8 C 0.0394(4) 0.6804(4) 0.3091(4) 0.0336(19) Uani 1 1 d . . . . .
H8A H 0.047477 0.640710 0.319628 0.040 Uiso 1 1 calc R U . . .
H8B H -0.001527 0.685202 0.302917 0.040 Uiso 1 1 calc R U . . .
H8C H 0.052167 0.705220 0.342104 0.040 Uiso 1 1 calc R U . . .
C9 C 0.1413(4) 0.8859(4) 0.1376(5) 0.041(2) Uani 1 1 d . . . . .
C10 C 0.1308(4) 0.9201(4) 0.0792(5) 0.046(2) Uani 1 1 d . . . . .
H10A H 0.126875 0.894012 0.044706 0.055 Uiso 1 1 calc R U . . .
H10B H 0.162934 0.945738 0.071965 0.055 Uiso 1 1 calc R U . . .
H10C H 0.095878 0.942442 0.083563 0.055 Uiso 1 1 calc R U . . .
C11 C 0.1573(4) 0.9266(4) 0.1905(5) 0.049(3) Uani 1 1 d . . . . .
H11A H 0.126848 0.954500 0.196344 0.059 Uiso 1 1 calc R U . . .
H11B H 0.192759 0.946425 0.180636 0.059 Uiso 1 1 calc R U . . .
H11C H 0.162398 0.904611 0.227946 0.059 Uiso 1 1 calc R U . . .
C12 C 0.0849(4) 0.8567(4) 0.1565(5) 0.037(2) Uani 1 1 d . . . . .
H12A H 0.075068 0.827513 0.126505 0.044 Uiso 1 1 calc R U . . .
H12B H 0.054538 0.885110 0.158354 0.044 Uiso 1 1 calc R U . . .
H12C H 0.089611 0.839036 0.196516 0.044 Uiso 1 1 calc R U . . .
C13 C 0.2693(3) 0.8644(3) 0.1281(4) 0.0295(17) Uani 1 1 d . . . . .
C14 C 0.2688(4) 0.9188(4) 0.0898(4) 0.037(2) Uani 1 1 d . . . . .
H14A H 0.242931 0.946540 0.108274 0.044 Uiso 1 1 calc R U . . .
H14B H 0.255880 0.909916 0.048543 0.044 Uiso 1 1 calc R U . . .
H14C H 0.307221 0.934745 0.088185 0.044 Uiso 1 1 calc R U . . .
C15 C 0.2894(4) 0.8797(4) 0.1937(4) 0.0316(18) Uani 1 1 d . . . . .
H15A H 0.291429 0.845060 0.218296 0.038 Uiso 1 1 calc R U . . .
H15B H 0.262441 0.906309 0.212140 0.038 Uiso 1 1 calc R U . . .
H15C H 0.327102 0.897365 0.191728 0.038 Uiso 1 1 calc R U . . .
C16 C 0.3149(3) 0.8257(4) 0.1004(4) 0.0326(18) Uani 1 1 d . . . . .
H16A H 0.303872 0.815320 0.058905 0.039 Uiso 1 1 calc R U . . .
H16B H 0.318510 0.791191 0.125115 0.039 Uiso 1 1 calc R U . . .
H16C H 0.351323 0.845774 0.099593 0.039 Uiso 1 1 calc R U . . .
C17 C 0.0922(3) 0.6213(4) -0.0419(3) 0.0284(17) Uani 1 1 d . . . . .
C18 C 0.0785(5) 0.6773(5) -0.0765(5) 0.056(3) Uani 1 1 d . . . . .
H18A H 0.049649 0.698737 -0.054059 0.067 Uiso 1 1 calc R U . . .
H18B H 0.064082 0.668179 -0.117210 0.067 Uiso 1 1 calc R U . . .
H18C H 0.113108 0.700171 -0.080175 0.067 Uiso 1 1 calc R U . . .
C19 C 0.1353(4) 0.5883(4) -0.0819(4) 0.041(2) Uani 1 1 d . . . . .
H19A H 0.169931 0.610918 -0.086748 0.050 Uiso 1 1 calc R U . . .
H19B H 0.118478 0.580982 -0.121936 0.050 Uiso 1 1 calc R U . . .
H19C H 0.144644 0.552059 -0.062321 0.050 Uiso 1 1 calc R U . . .
C20 C 0.0363(4) 0.5896(5) -0.0370(4) 0.044(2) Uani 1 1 d . . . . .
H20A H 0.021515 0.581918 -0.077864 0.053 Uiso 1 1 calc R U . . .
H20B H 0.008884 0.612799 -0.014451 0.053 Uiso 1 1 calc R U . . .
H20C H 0.042337 0.553599 -0.015566 0.053 Uiso 1 1 calc R U . . .
C21 C 0.1541(4) 0.5673(3) 0.0675(4) 0.0296(17) Uani 1 1 d . . . . .
C22 C 0.2126(4) 0.5546(4) 0.0378(4) 0.038(2) Uani 1 1 d . . . . .
H22A H 0.207049 0.544789 -0.005119 0.046 Uiso 1 1 calc R U . . .
H22B H 0.230590 0.522619 0.058900 0.046 Uiso 1 1 calc R U . . .
H22C H 0.236939 0.588198 0.040870 0.046 Uiso 1 1 calc R U . . .
C23 C 0.1148(4) 0.5166(4) 0.0567(5) 0.044(2) Uani 1 1 d . . . . .
H23A H 0.078728 0.522805 0.077831 0.052 Uiso 1 1 calc R U . . .
H23B H 0.132864 0.481972 0.072301 0.052 Uiso 1 1 calc R U . . .
H23C H 0.107790 0.512373 0.012992 0.052 Uiso 1 1 calc R U . . .
C24 C 0.1604(4) 0.5738(4) 0.1363(4) 0.0333(18) Uani 1 1 d . . . . .
H24A H 0.181038 0.541039 0.152645 0.040 Uiso 1 1 calc R U . . .
H24B H 0.122614 0.575776 0.154990 0.040 Uiso 1 1 calc R U . . .
H24C H 0.181432 0.608700 0.145341 0.040 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_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, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_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 2.7232(9) . ?
I2 Mo1 2.7610(8) . ?
I3 Mo1 2.8381(8) . ?
Mo1 N1 2.197(6) . ?
Mo1 P1 2.650(2) . ?
Mo1 P2 2.6544(19) . ?
P1 C1 1.834(8) . ?
P1 C13 1.895(8) . ?
P1 C9 1.923(9) . ?
P2 C7 1.841(7) . ?
P2 C21 1.906(8) . ?
P2 C17 1.913(8) . ?
N1 C2 1.359(9) . ?
N1 C6 1.389(9) . ?
C1 C2 1.500(10) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.417(10) . ?
C3 C4 1.386(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(11) . ?
C4 C8 1.481(11) . ?
C5 C6 1.354(11) . ?
C5 H5 0.9500 . ?
C6 C7 1.494(10) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.535(13) . ?
C9 C11 1.554(14) . ?
C9 C12 1.551(12) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.533(12) . ?
C13 C15 1.559(11) . ?
C13 C16 1.534(11) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C20 1.516(12) . ?
C17 C19 1.550(12) . ?
C17 C18 1.556(13) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C23 1.529(12) . ?
C21 C24 1.528(12) . ?
C21 C22 1.552(12) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 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 P1 77.05(16) . . ?
N1 Mo1 P2 78.33(16) . . ?
P1 Mo1 P2 155.17(6) . . ?
N1 Mo1 I1 91.49(16) . . ?
P1 Mo1 I1 87.94(5) . . ?
P2 Mo1 I1 89.49(5) . . ?
N1 Mo1 I2 175.50(16) . . ?
P1 Mo1 I2 105.91(5) . . ?
P2 Mo1 I2 98.86(5) . . ?
I1 Mo1 I2 92.00(3) . . ?
N1 Mo1 I3 87.03(16) . . ?
P1 Mo1 I3 89.00(4) . . ?
P2 Mo1 I3 92.95(5) . . ?
I1 Mo1 I3 176.84(3) . . ?
I2 Mo1 I3 89.62(2) . . ?
C1 P1 C13 105.5(4) . . ?
C1 P1 C9 101.6(4) . . ?
C13 P1 C9 106.5(4) . . ?
C1 P1 Mo1 91.7(2) . . ?
C13 P1 Mo1 123.5(3) . . ?
C9 P1 Mo1 122.2(3) . . ?
C7 P2 C21 102.3(3) . . ?
C7 P2 C17 105.0(3) . . ?
C21 P2 C17 107.8(4) . . ?
C7 P2 Mo1 91.4(2) . . ?
C21 P2 Mo1 121.6(3) . . ?
C17 P2 Mo1 123.0(3) . . ?
C2 N1 C6 118.8(6) . . ?
C2 N1 Mo1 120.6(4) . . ?
C6 N1 Mo1 120.6(5) . . ?
C2 C1 P1 112.9(5) . . ?
C2 C1 H1A 109.0 . . ?
P1 C1 H1A 109.0 . . ?
C2 C1 H1B 109.0 . . ?
P1 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
N1 C2 C3 120.2(6) . . ?
N1 C2 C1 119.5(6) . . ?
C3 C2 C1 120.3(6) . . ?
C4 C3 C2 121.2(7) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 116.2(7) . . ?
C3 C4 C8 122.5(7) . . ?
C5 C4 C8 121.3(7) . . ?
C6 C5 C4 123.0(7) . . ?
C6 C5 H5 118.5 . . ?
C4 C5 H5 118.5 . . ?
C5 C6 N1 120.6(7) . . ?
C5 C6 C7 121.1(7) . . ?
N1 C6 C7 118.3(6) . . ?
C6 C7 P2 114.5(5) . . ?
C6 C7 H7A 108.6 . . ?
P2 C7 H7A 108.6 . . ?
C6 C7 H7B 108.6 . . ?
P2 C7 H7B 108.6 . . ?
H7A C7 H7B 107.6 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C11 110.0(8) . . ?
C10 C9 C12 108.6(8) . . ?
C11 C9 C12 106.2(8) . . ?
C10 C9 P1 111.6(7) . . ?
C11 C9 P1 112.1(6) . . ?
C12 C9 P1 108.1(6) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C15 108.5(7) . . ?
C14 C13 C16 106.4(7) . . ?
C15 C13 C16 106.9(7) . . ?
C14 C13 P1 110.9(6) . . ?
C15 C13 P1 113.9(6) . . ?
C16 C13 P1 109.9(5) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C20 C17 C19 111.2(7) . . ?
C20 C17 C18 105.7(8) . . ?
C19 C17 C18 106.4(7) . . ?
C20 C17 P2 113.8(6) . . ?
C19 C17 P2 108.7(5) . . ?
C18 C17 P2 110.7(6) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C23 C21 C24 106.8(7) . . ?
C23 C21 C22 108.6(7) . . ?
C24 C21 C22 110.5(7) . . ?
C23 C21 P2 114.4(6) . . ?
C24 C21 P2 108.6(5) . . ?
C22 C21 P2 108.0(6) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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
C13 P1 C1 C2 -167.5(5) . . . . ?
C9 P1 C1 C2 81.5(6) . . . . ?
Mo1 P1 C1 C2 -41.9(5) . . . . ?
C6 N1 C2 C3 0.8(10) . . . . ?
Mo1 N1 C2 C3 -178.0(5) . . . . ?
C6 N1 C2 C1 -179.5(6) . . . . ?
Mo1 N1 C2 C1 1.7(8) . . . . ?
P1 C1 C2 N1 33.9(8) . . . . ?
P1 C1 C2 C3 -146.4(6) . . . . ?
N1 C2 C3 C4 0.0(11) . . . . ?
C1 C2 C3 C4 -179.7(7) . . . . ?
C2 C3 C4 C5 -0.1(11) . . . . ?
C2 C3 C4 C8 177.6(7) . . . . ?
C3 C4 C5 C6 -0.6(11) . . . . ?
C8 C4 C5 C6 -178.4(8) . . . . ?
C4 C5 C6 N1 1.5(12) . . . . ?
C4 C5 C6 C7 -177.8(7) . . . . ?
C2 N1 C6 C5 -1.6(10) . . . . ?
Mo1 N1 C6 C5 177.2(6) . . . . ?
C2 N1 C6 C7 177.7(6) . . . . ?
Mo1 N1 C6 C7 -3.5(9) . . . . ?
C5 C6 C7 P2 -144.1(6) . . . . ?
N1 C6 C7 P2 36.6(8) . . . . ?
C21 P2 C7 C6 81.3(6) . . . . ?
C17 P2 C7 C6 -166.3(5) . . . . ?
Mo1 P2 C7 C6 -41.5(5) . . . . ?
C1 P1 C13 C14 -153.3(6) . . . . ?
C9 P1 C13 C14 -45.8(7) . . . . ?
Mo1 P1 C13 C14 104.0(6) . . . . ?
C1 P1 C13 C15 -30.6(7) . . . . ?
C9 P1 C13 C15 76.9(7) . . . . ?
Mo1 P1 C13 C15 -133.3(5) . . . . ?
C1 P1 C13 C16 89.3(6) . . . . ?
C9 P1 C13 C16 -163.2(6) . . . . ?
Mo1 P1 C13 C16 -13.4(7) . . . . ?


#==============================================================================
# Additional structures and associated data_? 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_3e
_database_code_depnum_ccdc_archive 'CCDC 1883308'
_audit_update_record             
;
2018-12-14 deposited with the CCDC.
2019-01-21 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C29 H47 I Mo N2 P2'
_chemical_formula_moiety         'C29 H47 I Mo N2 P2'
_chemical_formula_weight         708.50
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
_space_group_IT_number           15
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
#------------------------------------------------------------------------------
_cell_length_a                   19.962(2)
_cell_length_b                   18.924(2)
_cell_length_c                   18.744(2)
_cell_angle_alpha                90.0000
_cell_angle_beta                 114.643(8)
_cell_angle_gamma                90.0000
_cell_volume                     6435.9(13)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    13294
_cell_measurement_theta_min      2.06
_cell_measurement_theta_max      27.58
_cell_measurement_temperature    181
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.462
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2880.00
_exptl_absorpt_coefficient_mu    1.485
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.395
_exptl_absorpt_correction_T_max  0.862

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

_diffrn_ambient_temperature      181
_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            27943
_diffrn_reflns_av_unetI/netI     0.0829
_diffrn_reflns_av_R_equivalents  0.0989
_diffrn_reflns_theta_max         27.478
_diffrn_reflns_theta_min         2.462
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measured_fraction_theta_full 0.930
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_Laue_measured_fraction_full 0.930
_diffrn_reflns_point_group_measured_fraction_max 0.935
_diffrn_reflns_point_group_measured_fraction_full 0.930
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             6907
_reflns_number_gt                4830
_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          0.1882
_refine_ls_R_factor_gt           0.1377
_refine_ls_wR_factor_ref         0.2443
_refine_ls_wR_factor_gt          0.2181
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6907
_refine_ls_number_parameters     313
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+367.0000P] 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         2.38
_refine_diff_density_min         -1.35
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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)
;
I I -0.4742 1.8119
;
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)
;
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
I1 I 0.19692(6) 0.02105(7) 0.73824(6) 0.0680(4) Uani 1 1 d . . . . .
Mo1 Mo 0.29069(7) 0.02942(6) 0.90125(7) 0.0482(3) Uani 1 1 d . . . . .
P1 P 0.3739(2) 0.1240(2) 0.8945(2) 0.0449(8) Uani 1 1 d . . . . .
P2 P 0.2000(2) -0.0221(2) 0.9475(2) 0.0508(9) Uani 1 1 d . . . . .
N1 N 0.3322(7) 0.0750(6) 1.0235(6) 0.050(3) Uani 1 1 d . . . . .
N2 N 0.3493(7) -0.0380(7) 0.9170(7) 0.063(3) Uani 1 1 d . . . . .
C1 C 0.4323(7) 0.1271(8) 1.0006(7) 0.049(3) Uani 1 1 d . . . . .
H1A H 0.468733 0.088231 1.014143 0.059 Uiso 1 1 calc R U . . .
H1B H 0.459869 0.172176 1.012956 0.059 Uiso 1 1 calc R U . . .
C2 C 0.3911(7) 0.1208(8) 1.0512(7) 0.043(3) Uani 1 1 d . . . . .
C3 C 0.4113(7) 0.1553(8) 1.1196(7) 0.049(3) Uani 1 1 d . . . . .
H3 H 0.450465 0.188518 1.135371 0.059 Uiso 1 1 calc R U . . .
C4 C 0.3738(8) 0.1420(7) 1.1688(7) 0.049(4) Uani 1 1 d . . . . .
C5 C 0.3172(8) 0.0956(7) 1.1401(8) 0.048(3) Uani 1 1 d . . . . .
H5 H 0.288361 0.087760 1.168879 0.057 Uiso 1 1 calc R U . . .
C6 C 0.2998(11) 0.0596(10) 1.0717(9) 0.077(6) Uani 1 1 d . . . . .
C7A C 0.2095(15) 0.0301(15) 1.0330(15) 0.050(6) Uiso 0.5 1 d . . P . .
C7B C 0.2696(13) -0.0136(13) 1.0567(13) 0.038(5) Uiso 0.5 1 d . . P . .
C8 C 0.3914(6) 0.1848(7) 1.2416(7) 0.036(3) Uani 1 1 d . . . . .
C9 C 0.4140(7) 0.2517(7) 1.2448(8) 0.047(3) Uani 1 1 d . . . . .
H9 H 0.422305 0.270536 1.202226 0.057 Uiso 1 1 calc R U . . .
C10 C 0.4260(8) 0.2952(8) 1.3111(9) 0.056(4) Uani 1 1 d . . . . .
H10 H 0.441085 0.343044 1.312813 0.067 Uiso 1 1 calc R U . . .
C11 C 0.4150(7) 0.2657(9) 1.3724(8) 0.053(4) Uani 1 1 d . . . . .
H11 H 0.421236 0.294067 1.416601 0.064 Uiso 1 1 calc R U . . .
C12 C 0.3948(7) 0.1952(9) 1.3711(8) 0.050(4) Uani 1 1 d . . . . .
H12 H 0.391074 0.174021 1.415284 0.060 Uiso 1 1 calc R U . . .
C13 C 0.3803(7) 0.1568(7) 1.3033(7) 0.045(3) Uani 1 1 d . . . . .
H13 H 0.362249 0.109912 1.299484 0.054 Uiso 1 1 calc R U . . .
C14 C 0.3336(10) 0.2125(8) 0.8688(11) 0.073(5) Uani 1 1 d . . . . .
C15 C 0.2726(10) 0.2138(9) 0.8984(11) 0.087(6) Uani 1 1 d . . . . .
H15A H 0.251587 0.261387 0.891929 0.104 Uiso 1 1 calc R U . . .
H15B H 0.293343 0.200656 0.954019 0.104 Uiso 1 1 calc R U . . .
H15C H 0.233881 0.180071 0.868076 0.104 Uiso 1 1 calc R U . . .
C16 C 0.2965(11) 0.2247(11) 0.7823(13) 0.108(8) Uani 1 1 d . . . . .
H16A H 0.333771 0.235042 0.762421 0.129 Uiso 1 1 calc R U . . .
H16B H 0.262610 0.264787 0.771350 0.129 Uiso 1 1 calc R U . . .
H16C H 0.268944 0.182305 0.756361 0.129 Uiso 1 1 calc R U . . .
C17 C 0.3822(12) 0.2764(11) 0.9100(16) 0.130(10) Uani 1 1 d . . . . .
H17A H 0.355089 0.320172 0.888605 0.156 Uiso 1 1 calc R U . . .
H17B H 0.427221 0.275555 0.901017 0.156 Uiso 1 1 calc R U . . .
H17C H 0.395354 0.273998 0.966463 0.156 Uiso 1 1 calc R U . . .
C18 C 0.4427(9) 0.1050(10) 0.8514(9) 0.066(4) Uani 1 1 d . . . . .
C19 C 0.4882(8) 0.0430(9) 0.8893(9) 0.066(5) Uani 1 1 d . . . . .
H19A H 0.526615 0.056783 0.940400 0.080 Uiso 1 1 calc R U . . .
H19B H 0.511236 0.024675 0.856000 0.080 Uiso 1 1 calc R U . . .
H19C H 0.457112 0.006277 0.896770 0.080 Uiso 1 1 calc R U . . .
C20 C 0.3990(10) 0.0860(10) 0.7654(8) 0.076(5) Uani 1 1 d . . . . .
H20A H 0.359007 0.053576 0.760344 0.091 Uiso 1 1 calc R U . . .
H20B H 0.431685 0.063147 0.745219 0.091 Uiso 1 1 calc R U . . .
H20C H 0.378222 0.129034 0.735121 0.091 Uiso 1 1 calc R U . . .
C21 C 0.4964(10) 0.1667(10) 0.8646(12) 0.087(6) Uani 1 1 d . . . . .
H21A H 0.534687 0.153016 0.847458 0.105 Uiso 1 1 calc R U . . .
H21B H 0.519296 0.178812 0.920557 0.105 Uiso 1 1 calc R U . . .
H21C H 0.469538 0.207828 0.834339 0.105 Uiso 1 1 calc R U . . .
C22A C 0.0908(18) -0.0210(18) 0.8933(19) 0.060(8) Uiso 0.5 1 d . . P . .
C22B C 0.1261(15) 0.0288(16) 0.9394(16) 0.053(7) Uiso 0.5 1 d . . P . .
C23A C 0.0725(16) 0.0539(17) 0.8496(17) 0.052(7) Uiso 0.5 1 d . . P . .
C23B C 0.064(2) 0.013(3) 0.859(2) 0.085(11) Uiso 0.5 1 d . . P . .
C24A C 0.0480(16) -0.0217(16) 0.9454(17) 0.057(7) Uiso 0.5 1 d . . P . .
C24B C 0.142(2) 0.113(2) 0.931(2) 0.095(12) Uiso 0.5 1 d . . P . .
C25A C 0.062(2) -0.073(2) 0.828(2) 0.080(10) Uiso 0.5 1 d . . P . .
C25B C 0.0982(18) 0.0226(18) 1.0030(19) 0.069(8) Uiso 0.5 1 d . . P . .
C26A C 0.2193(17) -0.1142(16) 0.9849(19) 0.055(7) Uiso 0.5 1 d . . P . .
C26B C 0.1905(17) -0.1181(16) 0.9400(19) 0.053(7) Uiso 0.5 1 d . . P . .
C27A C 0.1430(18) -0.1533(17) 0.9844(19) 0.056(8) Uiso 0.5 1 d . . P . .
C27B C 0.1712(15) -0.1499(14) 1.0211(17) 0.042(6) Uiso 0.5 1 d . . P . .
C28A C 0.3010(18) -0.1081(18) 1.0498(19) 0.067(9) Uiso 0.5 1 d . . P . .
C28B C 0.163(2) -0.139(2) 0.859(2) 0.093(12) Uiso 0.5 1 d . . P . .
C29A C 0.2286(16) -0.1635(15) 0.9230(16) 0.047(6) Uiso 0.5 1 d . . P . .
C29B C 0.268(3) -0.164(3) 0.977(3) 0.106(14) Uiso 0.5 1 d . . P . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_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 2.8451(16) . ?
Mo1 N2 1.672(14) . ?
Mo1 N1 2.258(10) . ?
Mo1 P1 2.480(4) . ?
Mo1 P2 2.508(4) . ?
P1 C14 1.834(15) . ?
P1 C1 1.840(13) . ?
P1 C18 1.895(14) . ?
P2 C22B 1.71(3) . ?
P2 C7A 1.82(3) . ?
P2 C26B 1.83(3) . ?
P2 C26A 1.86(3) . ?
P2 C7B 1.94(2) . ?
P2 C22A 1.98(3) . ?
N1 C6 1.342(17) . ?
N1 C2 1.378(17) . ?
C1 C2 1.495(15) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.341(17) . ?
C3 C4 1.431(16) . ?
C3 H3 0.9500 . ?
C4 C5 1.354(19) . ?
C4 C8 1.497(17) . ?
C5 C6 1.363(18) . ?
C5 H5 0.9500 . ?
C6 C7B 1.49(3) . ?
C6 C7A 1.73(3) . ?
C7A C7B 1.37(3) . ?
C7A C22B 1.85(4) . ?
C7B C28A 1.92(4) . ?
C8 C9 1.337(18) . ?
C8 C13 1.371(16) . ?
C9 C10 1.424(19) . ?
C9 H9 0.9500 . ?
C10 C11 1.38(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.39(2) . ?
C11 H11 0.9500 . ?
C12 C13 1.385(17) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C16 1.49(3) . ?
C14 C15 1.53(2) . ?
C14 C17 1.54(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.47(2) . ?
C18 C20 1.52(2) . ?
C18 C21 1.53(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22A C23B 0.90(5) . ?
C22A C22B 1.27(4) . ?
C22A C25A 1.48(5) . ?
C22A C24A 1.54(4) . ?
C22A C23A 1.60(4) . ?
C22B C25B 1.52(4) . ?
C22B C23B 1.52(5) . ?
C22B C24B 1.64(5) . ?
C22B C23A 1.64(4) . ?
C22B C24A 1.87(4) . ?
C23A C23B 0.83(5) . ?
C23A C24B 1.94(5) . ?
C23B C25A 1.71(6) . ?
C23B C24A 1.89(5) . ?
C24A C25B 1.40(4) . ?
C26A C26B 0.80(3) . ?
C26A C29B 1.41(5) . ?
C26A C27B 1.54(4) . ?
C26A C29A 1.56(4) . ?
C26A C28A 1.58(4) . ?
C26A C27A 1.69(4) . ?
C26B C29A 1.27(4) . ?
C26B C28B 1.43(5) . ?
C26B C27A 1.64(4) . ?
C26B C29B 1.65(6) . ?
C26B C27B 1.82(4) . ?
C27A C27B 0.69(3) . ?
C28A C29B 1.63(6) . ?
C28B C29A 1.44(5) . ?
C29A C29B 0.99(5) . ?

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
N2 Mo1 N1 100.3(5) . . ?
N2 Mo1 P1 97.2(4) . . ?
N1 Mo1 P1 78.8(3) . . ?
N2 Mo1 P2 101.3(4) . . ?
N1 Mo1 P2 79.0(3) . . ?
P1 Mo1 P2 153.31(12) . . ?
N2 Mo1 I1 104.2(4) . . ?
N1 Mo1 I1 155.5(3) . . ?
P1 Mo1 I1 98.06(9) . . ?
P2 Mo1 I1 95.90(10) . . ?
C14 P1 C1 105.4(8) . . ?
C14 P1 C18 112.2(8) . . ?
C1 P1 C18 102.9(6) . . ?
C14 P1 Mo1 116.3(6) . . ?
C1 P1 Mo1 95.9(5) . . ?
C18 P1 Mo1 120.3(6) . . ?
C22B P2 C7A 62.8(13) . . ?
C22B P2 C26B 119.6(14) . . ?
C7A P2 C26B 125.1(13) . . ?
C22B P2 C26A 126.6(14) . . ?
C7A P2 C26A 104.3(13) . . ?
C26B P2 C26A 25.1(11) . . ?
C22B P2 C7B 104.9(12) . . ?
C7A P2 C7B 42.5(11) . . ?
C26B P2 C7B 99.7(12) . . ?
C26A P2 C7B 74.6(12) . . ?
C22B P2 C22A 39.5(13) . . ?
C7A P2 C22A 97.7(12) . . ?
C26B P2 C22A 85.1(14) . . ?
C26A P2 C22A 102.4(14) . . ?
C7B P2 C22A 133.5(11) . . ?
C22B P2 Mo1 118.0(10) . . ?
C7A P2 Mo1 105.5(9) . . ?
C26B P2 Mo1 115.2(9) . . ?
C26A P2 Mo1 115.4(9) . . ?
C7B P2 Mo1 91.7(7) . . ?
C22A P2 Mo1 128.0(10) . . ?
C6 N1 C2 117.3(11) . . ?
C6 N1 Mo1 121.6(10) . . ?
C2 N1 Mo1 121.1(7) . . ?
C2 C1 P1 114.5(9) . . ?
C2 C1 H1A 108.6 . . ?
P1 C1 H1A 108.6 . . ?
C2 C1 H1B 108.6 . . ?
P1 C1 H1B 108.6 . . ?
H1A C1 H1B 107.6 . . ?
C3 C2 N1 122.3(10) . . ?
C3 C2 C1 122.9(12) . . ?
N1 C2 C1 114.8(11) . . ?
C2 C3 C4 120.2(13) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 115.6(11) . . ?
C5 C4 C8 123.5(11) . . ?
C3 C4 C8 120.5(13) . . ?
C4 C5 C6 122.7(11) . . ?
C4 C5 H5 118.6 . . ?
C6 C5 H5 118.6 . . ?
N1 C6 C5 121.3(13) . . ?
N1 C6 C7B 110.2(15) . . ?
C5 C6 C7B 124.4(15) . . ?
N1 C6 C7A 119.8(14) . . ?
C5 C6 C7A 111.5(15) . . ?
C7B C6 C7A 49.6(14) . . ?
C7B C7A C6 55.9(15) . . ?
C7B C7A P2 73.4(16) . . ?
C6 C7A P2 104.5(15) . . ?
C7B C7A C22B 128(2) . . ?
C6 C7A C22B 140.4(19) . . ?
P2 C7A C22B 55.7(12) . . ?
C7A C7B C6 74.5(18) . . ?
C7A C7B C28A 144(2) . . ?
C6 C7B C28A 140(2) . . ?
C7A C7B P2 64.1(15) . . ?
C6 C7B P2 109.3(15) . . ?
C28A C7B P2 87.8(14) . . ?
C9 C8 C13 119.9(12) . . ?
C9 C8 C4 119.9(11) . . ?
C13 C8 C4 120.1(12) . . ?
C8 C9 C10 121.2(12) . . ?
C8 C9 H9 119.4 . . ?
C10 C9 H9 119.4 . . ?
C11 C10 C9 117.8(14) . . ?
C11 C10 H10 121.1 . . ?
C9 C10 H10 121.1 . . ?
C10 C11 C12 121.4(13) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C13 C12 C11 117.8(13) . . ?
C13 C12 H12 121.1 . . ?
C11 C12 H12 121.1 . . ?
C8 C13 C12 121.8(13) . . ?
C8 C13 H13 119.1 . . ?
C12 C13 H13 119.1 . . ?
C16 C14 C15 106.4(15) . . ?
C16 C14 C17 110.2(17) . . ?
C15 C14 C17 103.7(16) . . ?
C16 C14 P1 113.0(13) . . ?
C15 C14 P1 104.3(11) . . ?
C17 C14 P1 118.0(13) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 C20 106.8(14) . . ?
C19 C18 C21 106.2(14) . . ?
C20 C18 C21 113.9(14) . . ?
C19 C18 P1 110.8(9) . . ?
C20 C18 P1 107.5(11) . . ?
C21 C18 P1 111.6(12) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23B C22A C22B 87(4) . . ?
C23B C22A C25A 89(4) . . ?
C22B C22A C25A 165(3) . . ?
C23B C22A C24A 98(4) . . ?
C22B C22A C24A 83(2) . . ?
C25A C22A C24A 112(3) . . ?
C23B C22A C23A 22(3) . . ?
C22B C22A C23A 69(2) . . ?
C25A C22A C23A 104(3) . . ?
C24A C22A C23A 105(2) . . ?
C23B C22A P2 124(4) . . ?
C22B C22A P2 58.8(18) . . ?
C25A C22A P2 113(2) . . ?
C24A C22A P2 117(2) . . ?
C23A C22A P2 103.8(19) . . ?
C22A C22B C25B 101(3) . . ?
C22A C22B C23B 36(2) . . ?
C25B C22B C23B 110(3) . . ?
C22A C22B C24B 137(3) . . ?
C25B C22B C24B 107(3) . . ?
C23B C22B C24B 102(3) . . ?
C22A C22B C23A 65(2) . . ?
C25B C22B C23A 122(2) . . ?
C23B C22B C23A 30.2(18) . . ?
C24B C22B C23A 72(2) . . ?
C22A C22B P2 82(2) . . ?
C25B C22B P2 118(2) . . ?
C23B C22B P2 107(2) . . ?
C24B C22B P2 111(2) . . ?
C23A C22B P2 114.9(19) . . ?
C22A C22B C7A 133(3) . . ?
C25B C22B C7A 74.7(19) . . ?
C23B C22B C7A 167(3) . . ?
C24B C22B C7A 87(2) . . ?
C23A C22B C7A 156(2) . . ?
P2 C22B C7A 61.5(13) . . ?
C22A C22B C24A 55(2) . . ?
C25B C22B C24A 47.5(17) . . ?
C23B C22B C24A 67(2) . . ?
C24B C22B C24A 135(3) . . ?
C23A C22B C24A 90.4(19) . . ?
P2 C22B C24A 114.5(19) . . ?
C7A C22B C24A 113.2(19) . . ?
C23B C23A C22A 23(4) . . ?
C23B C23A C22B 67(4) . . ?
C22A C23A C22B 46.2(16) . . ?
C23B C23A C24B 120(5) . . ?
C22A C23A C24B 100(2) . . ?
C22B C23A C24B 53.8(18) . . ?
C23A C23B C22A 135(7) . . ?
C23A C23B C22B 83(4) . . ?
C22A C23B C22B 57(3) . . ?
C23A C23B C25A 142(5) . . ?
C22A C23B C25A 60(4) . . ?
C22B C23B C25A 115(3) . . ?
C23A C23B C24A 129(5) . . ?
C22A C23B C24A 54(3) . . ?
C22B C23B C24A 65(2) . . ?
C25A C23B C24A 88(3) . . ?
C25B C24A C22A 94(2) . . ?
C25B C24A C22B 52.8(18) . . ?
C22A C24A C22B 42.5(16) . . ?
C25B C24A C23B 97(3) . . ?
C22A C24A C23B 28.1(16) . . ?
C22B C24A C23B 47.8(17) . . ?
C22B C24B C23A 54.0(19) . . ?
C22A C25A C23B 31.7(18) . . ?
C24A C25B C22B 80(2) . . ?
C26B C26A C29B 93(4) . . ?
C26B C26A C27B 97(4) . . ?
C29B C26A C27B 110(3) . . ?
C26B C26A C29A 54(3) . . ?
C29B C26A C29A 38(2) . . ?
C27B C26A C29A 111(2) . . ?
C26B C26A C28A 151(4) . . ?
C29B C26A C28A 66(3) . . ?
C27B C26A C28A 109(3) . . ?
C29A C26A C28A 102(2) . . ?
C26B C26A C27A 73(3) . . ?
C29B C26A C27A 112(3) . . ?
C27B C26A C27A 23.9(13) . . ?
C29A C26A C27A 97(2) . . ?
C28A C26A C27A 132(3) . . ?
C26B C26A P2 75(3) . . ?
C29B C26A P2 129(3) . . ?
C27B C26A P2 120(2) . . ?
C29A C26A P2 110(2) . . ?
C28A C26A P2 102(2) . . ?
C27A C26A P2 111(2) . . ?
C26A C26B C29A 95(4) . . ?
C26A C26B C28B 158(5) . . ?
C29A C26B C28B 64(2) . . ?
C26A C26B C27A 79(4) . . ?
C29A C26B C27A 113(3) . . ?
C28B C26B C27A 112(3) . . ?
C26A C26B C29B 58(3) . . ?
C29A C26B C29B 37(2) . . ?
C28B C26B C29B 100(3) . . ?
C27A C26B C29B 103(3) . . ?
C26A C26B C27B 57(3) . . ?
C29A C26B C27B 110(2) . . ?
C28B C26B C27B 132(3) . . ?
C27A C26B C27B 22.1(12) . . ?
C29B C26B C27B 88(2) . . ?
C26A C26B P2 80(3) . . ?
C29A C26B P2 130(2) . . ?
C28B C26B P2 109(2) . . ?
C27A C26B P2 115(2) . . ?
C29B C26B P2 116(2) . . ?
C27B C26B P2 108.4(18) . . ?
C27B C27A C26B 94(4) . . ?
C27B C27A C26A 66(4) . . ?
C26B C27A C26A 27.8(13) . . ?
C27A C27B C26A 90(4) . . ?
C27A C27B C26B 64(4) . . ?
C26A C27B C26B 25.9(13) . . ?
C26A C28A C29B 52(2) . . ?
C26A C28A C7B 82(2) . . ?
C29B C28A C7B 129(3) . . ?
C26B C28B C29A 53(2) . . ?
C29B C29A C26B 93(4) . . ?
C29B C29A C28B 156(4) . . ?
C26B C29A C28B 63(2) . . ?
C29B C29A C26A 62(3) . . ?
C26B C29A C26A 30.8(17) . . ?
C28B C29A C26A 94(3) . . ?
C29A C29B C26A 79(4) . . ?
C29A C29B C28A 136(5) . . ?
C26A C29B C28A 62(3) . . ?
C29A C29B C26B 50(3) . . ?
C26A C29B C26B 28.9(17) . . ?
C28A C29B C26B 89(3) . . ?

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
C14 P1 C1 C2 78.9(12) . . . . ?
C18 P1 C1 C2 -163.4(11) . . . . ?
Mo1 P1 C1 C2 -40.5(11) . . . . ?
C6 N1 C2 C3 -7(2) . . . . ?
Mo1 N1 C2 C3 171.7(11) . . . . ?
C6 N1 C2 C1 170.7(14) . . . . ?
Mo1 N1 C2 C1 -10.4(15) . . . . ?
P1 C1 C2 C3 -144.9(12) . . . . ?
P1 C1 C2 N1 37.2(15) . . . . ?
N1 C2 C3 C4 4(2) . . . . ?
C1 C2 C3 C4 -174.1(12) . . . . ?
C2 C3 C4 C5 -2(2) . . . . ?
C2 C3 C4 C8 -174.5(12) . . . . ?
C3 C4 C5 C6 5(2) . . . . ?
C8 C4 C5 C6 176.7(15) . . . . ?
C2 N1 C6 C5 9(3) . . . . ?
Mo1 N1 C6 C5 -169.3(13) . . . . ?
C2 N1 C6 C7B -148.8(15) . . . . ?
Mo1 N1 C6 C7B 32(2) . . . . ?
C2 N1 C6 C7A 157.0(16) . . . . ?
Mo1 N1 C6 C7A -22(2) . . . . ?
C4 C5 C6 N1 -9(3) . . . . ?
C4 C5 C6 C7B 146.5(18) . . . . ?
C4 C5 C6 C7A -158.6(16) . . . . ?
N1 C6 C7A C7B 92(2) . . . . ?
C5 C6 C7A C7B -118(2) . . . . ?
N1 C6 C7A P2 34(2) . . . . ?
C5 C6 C7A P2 -175.5(14) . . . . ?
C7B C6 C7A P2 -58.0(16) . . . . ?
N1 C6 C7A C22B -19(4) . . . . ?
C5 C6 C7A C22B 131(3) . . . . ?
C7B C6 C7A C22B -111(4) . . . . ?
C22B P2 C7A C7B 171(2) . . . . ?
C26B P2 C7A C7B 62(2) . . . . ?
C26A P2 C7A C7B 46.9(18) . . . . ?
C22A P2 C7A C7B 151.9(17) . . . . ?
Mo1 P2 C7A C7B -75.1(15) . . . . ?
C22B P2 C7A C6 -142(2) . . . . ?
C26B P2 C7A C6 109.5(18) . . . . ?
C26A P2 C7A C6 94.0(17) . . . . ?
C7B P2 C7A C6 47.1(15) . . . . ?
C22A P2 C7A C6 -161.0(16) . . . . ?
Mo1 P2 C7A C6 -28.0(15) . . . . ?
C26B P2 C7A C22B -108.6(18) . . . . ?
C26A P2 C7A C22B -124.1(15) . . . . ?
C7B P2 C7A C22B -171(2) . . . . ?
C22A P2 C7A C22B -19.1(16) . . . . ?
Mo1 P2 C7A C22B 113.9(12) . . . . ?
P2 C7A C7B C6 121.1(13) . . . . ?
C22B C7A C7B C6 131(3) . . . . ?
C6 C7A C7B C28A -164(4) . . . . ?
P2 C7A C7B C28A -42(3) . . . . ?
C22B C7A C7B C28A -33(5) . . . . ?
C6 C7A C7B P2 -121.1(13) . . . . ?
C22B C7A C7B P2 9(2) . . . . ?
N1 C6 C7B C7A -112.5(19) . . . . ?
C5 C6 C7B C7A 90(2) . . . . ?
N1 C6 C7B C28A 53(3) . . . . ?
C5 C6 C7B C28A -105(3) . . . . ?
C7A C6 C7B C28A 165(3) . . . . ?
N1 C6 C7B P2 -58(2) . . . . ?
C5 C6 C7B P2 144.7(17) . . . . ?
C7A C6 C7B P2 54.7(15) . . . . ?
C5 C4 C8 C9 -141.8(13) . . . . ?
C3 C4 C8 C9 29.9(18) . . . . ?
C5 C4 C8 C13 34.6(18) . . . . ?
C3 C4 C8 C13 -153.7(12) . . . . ?
C13 C8 C9 C10 -1.0(19) . . . . ?
C4 C8 C9 C10 175.4(12) . . . . ?
C8 C9 C10 C11 1(2) . . . . ?
C9 C10 C11 C12 2(2) . . . . ?
C10 C11 C12 C13 -5(2) . . . . ?
C9 C8 C13 C12 -2.6(19) . . . . ?
C4 C8 C13 C12 -179.0(12) . . . . ?
C11 C12 C13 C8 5.5(19) . . . . ?
C1 P1 C14 C16 168.3(13) . . . . ?
C18 P1 C14 C16 57.1(15) . . . . ?
Mo1 P1 C14 C16 -86.9(13) . . . . ?
C1 P1 C14 C15 -76.6(13) . . . . ?
C18 P1 C14 C15 172.2(12) . . . . ?
Mo1 P1 C14 C15 28.2(15) . . . . ?
C1 P1 C14 C17 37.7(18) . . . . ?
C18 P1 C14 C17 -73.5(18) . . . . ?
Mo1 P1 C14 C17 142.5(15) . . . . ?
C14 P1 C18 C19 164.8(12) . . . . ?
C1 P1 C18 C19 52.0(13) . . . . ?
Mo1 P1 C18 C19 -52.9(13) . . . . ?
C14 P1 C18 C20 -78.9(14) . . . . ?
C1 P1 C18 C20 168.3(12) . . . . ?
Mo1 P1 C18 C20 63.4(13) . . . . ?
C14 P1 C18 C21 46.6(15) . . . . ?
C1 P1 C18 C21 -66.2(14) . . . . ?
Mo1 P1 C18 C21 -171.0(11) . . . . ?
C23B C22A C22B C25B 109(4) . . . . ?
C25A C22A C22B C25B -177(13) . . . . ?
C24A C22A C22B C25B 11(3) . . . . ?
C23A C22A C22B C25B 120(2) . . . . ?
P2 C22A C22B C25B -117(2) . . . . ?
C25A C22A C22B C23B 74(13) . . . . ?
C24A C22A C22B C23B -98(4) . . . . ?
C23A C22A C22B C23B 11(4) . . . . ?
P2 C22A C22B C23B 134(4) . . . . ?
C23B C22A C22B C24B -22(6) . . . . ?
C25A C22A C22B C24B 52(15) . . . . ?
C24A C22A C22B C24B -120(4) . . . . ?
C23A C22A C22B C24B -11(4) . . . . ?
P2 C22A C22B C24B 112(4) . . . . ?
C23B C22A C22B C23A -11(4) . . . . ?
C25A C22A C22B C23A 63(13) . . . . ?
C24A C22A C22B C23A -110(2) . . . . ?
P2 C22A C22B C23A 122.4(17) . . . . ?
C23B C22A C22B P2 -134(4) . . . . ?
C25A C22A C22B P2 -60(14) . . . . ?
C24A C22A C22B P2 128.0(19) . . . . ?
C23A C22A C22B P2 -122.4(17) . . . . ?
C23B C22A C22B C7A -171(4) . . . . ?
C25A C22A C22B C7A -97(14) . . . . ?
C24A C22A C22B C7A 90(3) . . . . ?
C23A C22A C22B C7A -160(3) . . . . ?
P2 C22A C22B C7A -38(3) . . . . ?
C23B C22A C22B C24A 98(4) . . . . ?
C25A C22A C22B C24A 172(14) . . . . ?
C23A C22A C22B C24A 110(2) . . . . ?
P2 C22A C22B C24A -128.0(19) . . . . ?
C7A P2 C22B C22A -149(2) . . . . ?
C26B P2 C22B C22A -32(2) . . . . ?
C26A P2 C22B C22A -61(3) . . . . ?
C7B P2 C22B C22A -143.0(19) . . . . ?
Mo1 P2 C22B C22A 116.9(19) . . . . ?
C7A P2 C22B C25B -51(2) . . . . ?
C26B P2 C22B C25B 66(3) . . . . ?
C26A P2 C22B C25B 37(3) . . . . ?
C7B P2 C22B C25B -45(3) . . . . ?
C22A P2 C22B C25B 98(3) . . . . ?
Mo1 P2 C22B C25B -145(2) . . . . ?
C7A P2 C22B C23B -176(3) . . . . ?
C26B P2 C22B C23B -59(3) . . . . ?
C26A P2 C22B C23B -88(3) . . . . ?
C7B P2 C22B C23B -169(2) . . . . ?
C22A P2 C22B C23B -26(2) . . . . ?
Mo1 P2 C22B C23B 90(2) . . . . ?
C7A P2 C22B C24B 74(2) . . . . ?
C26B P2 C22B C24B -169(2) . . . . ?
C26A P2 C22B C24B 162(2) . . . . ?
C7B P2 C22B C24B 80(2) . . . . ?
C22A P2 C22B C24B -137(3) . . . . ?
Mo1 P2 C22B C24B -20(2) . . . . ?
C7A P2 C22B C23A 153(3) . . . . ?
C26B P2 C22B C23A -90(2) . . . . ?
C26A P2 C22B C23A -119(2) . . . . ?
C7B P2 C22B C23A 159(2) . . . . ?
C22A P2 C22B C23A -58(2) . . . . ?
Mo1 P2 C22B C23A 59(2) . . . . ?
C26B P2 C22B C7A 116.9(16) . . . . ?
C26A P2 C22B C7A 88.0(19) . . . . ?
C7B P2 C22B C7A 6.3(15) . . . . ?
C22A P2 C22B C7A 149(2) . . . . ?
Mo1 P2 C22B C7A -93.9(12) . . . . ?
C7A P2 C22B C24A -104(2) . . . . ?
C26B P2 C22B C24A 13(2) . . . . ?
C26A P2 C22B C24A -16(3) . . . . ?
C7B P2 C22B C24A -97.8(18) . . . . ?
C22A P2 C22B C24A 45(2) . . . . ?
Mo1 P2 C22B C24A 162.0(13) . . . . ?
C7B C7A C22B C22A 33(5) . . . . ?
C6 C7A C22B C22A 113(4) . . . . ?
P2 C7A C22B C22A 44(3) . . . . ?
C7B C7A C22B C25B 124(3) . . . . ?
C6 C7A C22B C25B -156(3) . . . . ?
P2 C7A C22B C25B 135(2) . . . . ?
C7B C7A C22B C23B 8(14) . . . . ?
C6 C7A C22B C23B 89(13) . . . . ?
P2 C7A C22B C23B 20(12) . . . . ?
C7B C7A C22B C24B -127(3) . . . . ?
C6 C7A C22B C24B -46(4) . . . . ?
P2 C7A C22B C24B -116(2) . . . . ?
C7B C7A C22B C23A -99(6) . . . . ?
C6 C7A C22B C23A -18(8) . . . . ?
P2 C7A C22B C23A -88(6) . . . . ?
C7B C7A C22B P2 -11(3) . . . . ?
C6 C7A C22B P2 70(3) . . . . ?
C7B C7A C22B C24A 95(3) . . . . ?
C6 C7A C22B C24A 176(3) . . . . ?
P2 C7A C22B C24A 106(2) . . . . ?
C22B C22A C23A C23B -148(10) . . . . ?
C25A C22A C23A C23B 46(9) . . . . ?
C24A C22A C23A C23B -72(9) . . . . ?
P2 C22A C23A C23B 164(10) . . . . ?
C23B C22A C23A C22B 148(10) . . . . ?
C25A C22A C23A C22B -166(3) . . . . ?
C24A C22A C23A C22B 76(2) . . . . ?
P2 C22A C23A C22B -48.0(18) . . . . ?
C23B C22A C23A C24B 154(10) . . . . ?
C22B C22A C23A C24B 6(2) . . . . ?
C25A C22A C23A C24B -160(3) . . . . ?
C24A C22A C23A C24B 82(3) . . . . ?
P2 C22A C23A C24B -42(2) . . . . ?
C22A C22B C23A C23B 13(4) . . . . ?
C25B C22B C23A C23B -75(5) . . . . ?
C24B C22B C23A C23B -174(5) . . . . ?
P2 C22B C23A C23B 80(4) . . . . ?
C7A C22B C23A C23B 156(6) . . . . ?
C24A C22B C23A C23B -37(4) . . . . ?
C25B C22B C23A C22A -88(3) . . . . ?
C23B C22B C23A C22A -13(4) . . . . ?
C24B C22B C23A C22A 172(3) . . . . ?
P2 C22B C23A C22A 67(2) . . . . ?
C7A C22B C23A C22A 142(6) . . . . ?
C24A C22B C23A C22A -50(2) . . . . ?
C22A C22B C23A C24B -172(3) . . . . ?
C25B C22B C23A C24B 100(3) . . . . ?
C23B C22B C23A C24B 174(5) . . . . ?
P2 C22B C23A C24B -105(3) . . . . ?
C7A C22B C23A C24B -30(5) . . . . ?
C24A C22B C23A C24B 137(2) . . . . ?
C22B C23A C23B C22A -25(8) . . . . ?
C24B C23A C23B C22A -30(11) . . . . ?
C22A C23A C23B C22B 25(8) . . . . ?
C24B C23A C23B C22B -5(4) . . . . ?
C22A C23A C23B C25A -98(12) . . . . ?
C22B C23A C23B C25A -122(9) . . . . ?
C24B C23A C23B C25A -128(7) . . . . ?
C22A C23A C23B C24A 75(9) . . . . ?
C22B C23A C23B C24A 50(5) . . . . ?
C24B C23A C23B C24A 45(8) . . . . ?
C22B C22A C23B C23A 30(9) . . . . ?
C25A C22A C23B C23A -136(8) . . . . ?
C24A C22A C23B C23A 112(8) . . . . ?
P2 C22A C23B C23A -19(11) . . . . ?
C25A C22A C23B C22B -165(3) . . . . ?
C24A C22A C23B C22B 82(3) . . . . ?
C23A C22A C23B C22B -30(9) . . . . ?
P2 C22A C23B C22B -49(3) . . . . ?
C22B C22A C23B C25A 165(3) . . . . ?
C24A C22A C23B C25A -112(3) . . . . ?
C23A C22A C23B C25A 136(8) . . . . ?
P2 C22A C23B C25A 117(4) . . . . ?
C22B C22A C23B C24A -82(3) . . . . ?
C25A C22A C23B C24A 112(3) . . . . ?
C23A C22A C23B C24A -112(8) . . . . ?
P2 C22A C23B C24A -131(5) . . . . ?
C22A C22B C23B C23A -159(7) . . . . ?
C25B C22B C23B C23A 119(4) . . . . ?
C24B C22B C23B C23A 5(5) . . . . ?
P2 C22B C23B C23A -111(4) . . . . ?
C7A C22B C23B C23A -129(12) . . . . ?
C24A C22B C23B C23A 139(4) . . . . ?
C25B C22B C23B C22A -81(4) . . . . ?
C24B C22B C23B C22A 165(4) . . . . ?
C23A C22B C23B C22A 159(7) . . . . ?
P2 C22B C23B C22A 48(4) . . . . ?
C7A C22B C23B C22A 30(14) . . . . ?
C24A C22B C23B C22A -62(4) . . . . ?
C22A C22B C23B C25A -14(3) . . . . ?
C25B C22B C23B C25A -95(3) . . . . ?
C24B C22B C23B C25A 151(3) . . . . ?
C23A C22B C23B C25A 145(6) . . . . ?
P2 C22B C23B C25A 34(4) . . . . ?
C7A C22B C23B C25A 17(14) . . . . ?
C24A C22B C23B C25A -76(3) . . . . ?
C22A C22B C23B C24A 62(4) . . . . ?
C25B C22B C23B C24A -19(3) . . . . ?
C24B C22B C23B C24A -133(3) . . . . ?
C23A C22B C23B C24A -139(4) . . . . ?
P2 C22B C23B C24A 110(2) . . . . ?
C7A C22B C23B C24A 92(13) . . . . ?
C23B C22A C24A C25B -98(4) . . . . ?
C22B C22A C24A C25B -11(3) . . . . ?
C25A C22A C24A C25B 171(3) . . . . ?
C23A C22A C24A C25B -77(3) . . . . ?
P2 C22A C24A C25B 38(3) . . . . ?
C23B C22A C24A C22B -86(4) . . . . ?
C25A C22A C24A C22B -178(4) . . . . ?
C23A C22A C24A C22B -65(2) . . . . ?
P2 C22A C24A C22B 49(2) . . . . ?
C22B C22A C24A C23B 86(4) . . . . ?
C25A C22A C24A C23B -92(5) . . . . ?
C23A C22A C24A C23B 21(3) . . . . ?
P2 C22A C24A C23B 135(5) . . . . ?
C22A C22B C24A C25B 166(3) . . . . ?
C23B C22B C24A C25B -155(3) . . . . ?
C24B C22B C24A C25B -71(4) . . . . ?
C23A C22B C24A C25B -136(3) . . . . ?
P2 C22B C24A C25B 107(3) . . . . ?
C7A C22B C24A C25B 39(2) . . . . ?
C25B C22B C24A C22A -166(3) . . . . ?
C23B C22B C24A C22A 39(2) . . . . ?
C24B C22B C24A C22A 124(4) . . . . ?
C23A C22B C24A C22A 59(2) . . . . ?
P2 C22B C24A C22A -59(3) . . . . ?
C7A C22B C24A C22A -127(3) . . . . ?
C22A C22B C24A C23B -39(2) . . . . ?
C25B C22B C24A C23B 155(3) . . . . ?
C24B C22B C24A C23B 84(4) . . . . ?
C23A C22B C24A C23B 19(2) . . . . ?
P2 C22B C24A C23B -98(3) . . . . ?
C7A C22B C24A C23B -166(3) . . . . ?
C23A C23B C24A C25B -37(7) . . . . ?
C22A C23B C24A C25B 85(4) . . . . ?
C22B C23B C24A C25B 20(3) . . . . ?
C25A C23B C24A C25B 138(3) . . . . ?
C23A C23B C24A C22A -123(8) . . . . ?
C22B C23B C24A C22A -65(4) . . . . ?
C25A C23B C24A C22A 53(4) . . . . ?
C23A C23B C24A C22B -57(6) . . . . ?
C22A C23B C24A C22B 65(4) . . . . ?
C25A C23B C24A C22B 118(3) . . . . ?
C22A C22B C24B C23A 10(4) . . . . ?
C25B C22B C24B C23A -119(3) . . . . ?
C23B C22B C24B C23A -3(2) . . . . ?
P2 C22B C24B C23A 111(2) . . . . ?
C7A C22B C24B C23A 168(2) . . . . ?
C24A C22B C24B C23A -72(3) . . . . ?
C22B C22A C25A C23B -74(13) . . . . ?
C24A C22A C25A C23B 98(5) . . . . ?
C23A C22A C25A C23B -15(3) . . . . ?
P2 C22A C25A C23B -127(5) . . . . ?
C23A C23B C25A C22A 126(11) . . . . ?
C22B C23B C25A C22A 13(3) . . . . ?
C24A C23B C25A C22A -48(3) . . . . ?
C22A C24A C25B C22B 10(2) . . . . ?
C23B C24A C25B C22B -18(2) . . . . ?
C22A C22B C25B C24A -12(3) . . . . ?
C23B C22B C25B C24A 25(3) . . . . ?
C24B C22B C25B C24A 135(3) . . . . ?
C23A C22B C25B C24A 56(3) . . . . ?
P2 C22B C25B C24A -99(3) . . . . ?
C7A C22B C25B C24A -143(2) . . . . ?
C22B P2 C26A C26B 82(4) . . . . ?
C7A P2 C26A C26B 149(3) . . . . ?
C7B P2 C26A C26B 180(4) . . . . ?
C22A P2 C26A C26B 48(3) . . . . ?
Mo1 P2 C26A C26B -96(3) . . . . ?
C22B P2 C26A C29B 164(3) . . . . ?
C7A P2 C26A C29B -129(4) . . . . ?
C26B P2 C26A C29B 81(5) . . . . ?
C7B P2 C26A C29B -99(4) . . . . ?
C22A P2 C26A C29B 129(4) . . . . ?
Mo1 P2 C26A C29B -14(4) . . . . ?
C22B P2 C26A C27B -7(3) . . . . ?
C7A P2 C26A C27B 60(3) . . . . ?
C26B P2 C26A C27B -89(4) . . . . ?
C7B P2 C26A C27B 91(3) . . . . ?
C22A P2 C26A C27B -41(3) . . . . ?
Mo1 P2 C26A C27B 175(2) . . . . ?
C22B P2 C26A C29A 125(2) . . . . ?
C7A P2 C26A C29A -169(2) . . . . ?
C26B P2 C26A C29A 42(3) . . . . ?
C7B P2 C26A C29A -138(2) . . . . ?
C22A P2 C26A C29A 90(2) . . . . ?
Mo1 P2 C26A C29A -54(2) . . . . ?
C22B P2 C26A C28A -127(2) . . . . ?
C7A P2 C26A C28A -61(2) . . . . ?
C26B P2 C26A C28A 150(4) . . . . ?
C7B P2 C26A C28A -30.0(18) . . . . ?
C22A P2 C26A C28A -162.1(19) . . . . ?
Mo1 P2 C26A C28A 54(2) . . . . ?
C22B P2 C26A C27A 18(3) . . . . ?
C7A P2 C26A C27A 85(2) . . . . ?
C26B P2 C26A C27A -64(3) . . . . ?
C7B P2 C26A C27A 115(2) . . . . ?
C22A P2 C26A C27A -17(2) . . . . ?
Mo1 P2 C26A C27A -160.1(16) . . . . ?
C29B C26A C26B C29A 0(3) . . . . ?
C27B C26A C26B C29A -111(3) . . . . ?
C28A C26A C26B C29A 41(9) . . . . ?
C27A C26A C26B C29A -112(3) . . . . ?
P2 C26A C26B C29A 129(2) . . . . ?
C29B C26A C26B C28B -12(13) . . . . ?
C27B C26A C26B C28B -123(12) . . . . ?
C29A C26A C26B C28B -12(11) . . . . ?
C28A C26A C26B C28B 29(19) . . . . ?
C27A C26A C26B C28B -124(12) . . . . ?
P2 C26A C26B C28B 117(12) . . . . ?
C29B C26A C26B C27A 112(3) . . . . ?
C27B C26A C26B C27A 1(2) . . . . ?
C29A C26A C26B C27A 112(3) . . . . ?
C28A C26A C26B C27A 154(8) . . . . ?
P2 C26A C26B C27A -118.4(16) . . . . ?
C27B C26A C26B C29B -111(3) . . . . ?
C29A C26A C26B C29B 0(4) . . . . ?
C28A C26A C26B C29B 41(8) . . . . ?
C27A C26A C26B C29B -112(3) . . . . ?
P2 C26A C26B C29B 130(3) . . . . ?
C29B C26A C26B C27B 111(3) . . . . ?
C29A C26A C26B C27B 111(3) . . . . ?
C28A C26A C26B C27B 152(10) . . . . ?
C27A C26A C26B C27B -1(2) . . . . ?
P2 C26A C26B C27B -120(2) . . . . ?
C29B C26A C26B P2 -130(3) . . . . ?
C27B C26A C26B P2 120(2) . . . . ?
C29A C26A C26B P2 -129(2) . . . . ?
C28A C26A C26B P2 -88(8) . . . . ?
C27A C26A C26B P2 118.4(16) . . . . ?
C22B P2 C26B C26A -114(3) . . . . ?
C7A P2 C26B C26A -38(4) . . . . ?
C7B P2 C26B C26A 0(3) . . . . ?
C22A P2 C26B C26A -134(3) . . . . ?
Mo1 P2 C26B C26A 96(3) . . . . ?
C22B P2 C26B C29A 159(3) . . . . ?
C7A P2 C26B C29A -125(3) . . . . ?
C26A P2 C26B C29A -88(5) . . . . ?
C7B P2 C26B C29A -88(3) . . . . ?
C22A P2 C26B C29A 139(3) . . . . ?
Mo1 P2 C26B C29A 9(4) . . . . ?
C22B P2 C26B C28B 87(3) . . . . ?
C7A P2 C26B C28B 163(2) . . . . ?
C26A P2 C26B C28B -160(5) . . . . ?
C7B P2 C26B C28B -160(2) . . . . ?
C22A P2 C26B C28B 67(3) . . . . ?
Mo1 P2 C26B C28B -63(3) . . . . ?
C22B P2 C26B C27A -41(3) . . . . ?
C7A P2 C26B C27A 35(3) . . . . ?
C26A P2 C26B C27A 73(4) . . . . ?
C7B P2 C26B C27A 73(2) . . . . ?
C22A P2 C26B C27A -61(2) . . . . ?
Mo1 P2 C26B C27A 169.4(18) . . . . ?
C22B P2 C26B C29B -160(2) . . . . ?
C7A P2 C26B C29B -84(3) . . . . ?
C26A P2 C26B C29B -47(3) . . . . ?
C7B P2 C26B C29B -47(3) . . . . ?
C22A P2 C26B C29B 180(3) . . . . ?
Mo1 P2 C26B C29B 50(3) . . . . ?
C22B P2 C26B C27B -63(2) . . . . ?
C7A P2 C26B C27B 13(3) . . . . ?
C26A P2 C26B C27B 50(3) . . . . ?
C7B P2 C26B C27B 50.2(19) . . . . ?
C22A P2 C26B C27B -83.2(19) . . . . ?
Mo1 P2 C26B C27B 146.8(14) . . . . ?
C26A C26B C27A C27B -3(5) . . . . ?
C29A C26B C27A C27B 88(5) . . . . ?
C28B C26B C27A C27B 158(4) . . . . ?
C29B C26B C27A C27B 51(5) . . . . ?
P2 C26B C27A C27B -76(4) . . . . ?
C29A C26B C27A C26A 91(4) . . . . ?
C28B C26B C27A C26A 161(5) . . . . ?
C29B C26B C27A C26A 54(3) . . . . ?
C27B C26B C27A C26A 3(5) . . . . ?
P2 C26B C27A C26A -73(3) . . . . ?
C26B C26A C27A C27B 177(6) . . . . ?
C29B C26A C27A C27B 91(5) . . . . ?
C29A C26A C27A C27B 127(4) . . . . ?
C28A C26A C27A C27B 14(5) . . . . ?
P2 C26A C27A C27B -118(4) . . . . ?
C29B C26A C27A C26B -86(4) . . . . ?
C27B C26A C27A C26B -177(6) . . . . ?
C29A C26A C27A C26B -49(3) . . . . ?
C28A C26A C27A C26B -163(6) . . . . ?
P2 C26A C27A C26B 66(3) . . . . ?
C26B C27A C27B C26A 2(3) . . . . ?
C26A C27A C27B C26B -2(3) . . . . ?
C26B C26A C27B C27A -3(5) . . . . ?
C29B C26A C27B C27A -99(5) . . . . ?
C29A C26A C27B C27A -58(5) . . . . ?
C28A C26A C27B C27A -169(4) . . . . ?
P2 C26A C27B C27A 73(4) . . . . ?
C29B C26A C27B C26B -95(5) . . . . ?
C29A C26A C27B C26B -54(3) . . . . ?
C28A C26A C27B C26B -166(5) . . . . ?
C27A C26A C27B C26B 3(5) . . . . ?
P2 C26A C27B C26B 77(4) . . . . ?
C26A C26B C27B C27A 176(6) . . . . ?
C29A C26B C27B C27A -101(5) . . . . ?
C28B C26B C27B C27A -28(6) . . . . ?
C29B C26B C27B C27A -131(5) . . . . ?
P2 C26B C27B C27A 112(4) . . . . ?
C29A C26B C27B C26A 83(4) . . . . ?
C28B C26B C27B C26A 155(6) . . . . ?
C27A C26B C27B C26A -176(6) . . . . ?
C29B C26B C27B C26A 53(4) . . . . ?
P2 C26B C27B C26A -64(4) . . . . ?
C26B C26A C28A C29B -46(9) . . . . ?
C27B C26A C28A C29B 104(3) . . . . ?
C29A C26A C28A C29B -13(3) . . . . ?
C27A C26A C28A C29B 98(4) . . . . ?
P2 C26A C28A C29B -127(3) . . . . ?
C26B C26A C28A C7B 111(9) . . . . ?
C29B C26A C28A C7B 157(3) . . . . ?
C27B C26A C28A C7B -99(2) . . . . ?
C29A C26A C28A C7B 144(2) . . . . ?
C27A C26A C28A C7B -105(3) . . . . ?
P2 C26A C28A C7B 29.6(16) . . . . ?
C26A C26B C28B C29A 14(12) . . . . ?
C27A C26B C28B C29A -105(3) . . . . ?
C29B C26B C28B C29A 3(3) . . . . ?
C27B C26B C28B C29A -94(4) . . . . ?
P2 C26B C28B C29A 125(3) . . . . ?
C26A C26B C29A C29B 0(5) . . . . ?
C28B C26B C29A C29B 175(4) . . . . ?
C27A C26B C29A C29B -80(4) . . . . ?
C27B C26B C29A C29B -57(4) . . . . ?
P2 C26B C29A C29B 81(4) . . . . ?
C26A C26B C29A C28B -175(4) . . . . ?
C27A C26B C29A C28B 104(3) . . . . ?
C29B C26B C29A C28B -175(4) . . . . ?
C27B C26B C29A C28B 128(3) . . . . ?
P2 C26B C29A C28B -94(4) . . . . ?
C28B C26B C29A C26A 175(4) . . . . ?
C27A C26B C29A C26A -81(4) . . . . ?
C29B C26B C29A C26A 0(5) . . . . ?
C27B C26B C29A C26A -57(3) . . . . ?
P2 C26B C29A C26A 81(4) . . . . ?
C26B C28B C29A C29B -12(11) . . . . ?
C26B C28B C29A C26A -3(2) . . . . ?
C26B C26A C29A C29B -180(6) . . . . ?
C27B C26A C29A C29B -97(4) . . . . ?
C28A C26A C29A C29B 19(4) . . . . ?
C27A C26A C29A C29B -117(4) . . . . ?
P2 C26A C29A C29B 127(4) . . . . ?
C29B C26A C29A C26B 180(6) . . . . ?
C27B C26A C29A C26B 83(4) . . . . ?
C28A C26A C29A C26B -161(5) . . . . ?
C27A C26A C29A C26B 63(4) . . . . ?
P2 C26A C29A C26B -53(3) . . . . ?
C26B C26A C29A C28B 4(4) . . . . ?
C29B C26A C29A C28B -176(5) . . . . ?
C27B C26A C29A C28B 88(3) . . . . ?
C28A C26A C29A C28B -156(3) . . . . ?
C27A C26A C29A C28B 67(3) . . . . ?
P2 C26A C29A C28B -48(3) . . . . ?
C26B C29A C29B C26A 0(3) . . . . ?
C28B C29A C29B C26A 11(11) . . . . ?
C26B C29A C29B C28A -27(7) . . . . ?
C28B C29A C29B C28A -16(15) . . . . ?
C26A C29A C29B C28A -27(5) . . . . ?
C28B C29A C29B C26B 11(10) . . . . ?
C26A C29A C29B C26B 0(3) . . . . ?
C26B C26A C29B C29A 0(5) . . . . ?
C27B C26A C29B C29A 98(4) . . . . ?
C28A C26A C29B C29A -159(4) . . . . ?
C27A C26A C29B C29A 73(4) . . . . ?
P2 C26A C29B C29A -73(5) . . . . ?
C26B C26A C29B C28A 159(4) . . . . ?
C27B C26A C29B C28A -103(3) . . . . ?
C29A C26A C29B C28A 159(4) . . . . ?
C27A C26A C29B C28A -128(3) . . . . ?
P2 C26A C29B C28A 86(3) . . . . ?
C27B C26A C29B C26B 98(4) . . . . ?
C29A C26A C29B C26B 0(5) . . . . ?
C28A C26A C29B C26B -159(4) . . . . ?
C27A C26A C29B C26B 73(4) . . . . ?
P2 C26A C29B C26B -73(4) . . . . ?
C26A C28A C29B C29A 30(6) . . . . ?
C7B C28A C29B C29A 0(8) . . . . ?
C7B C28A C29B C26A -30(4) . . . . ?
C26A C28A C29B C26B 10(2) . . . . ?
C7B C28A C29B C26B -20(4) . . . . ?
C26A C26B C29B C29A -180(6) . . . . ?
C28B C26B C29B C29A -4(4) . . . . ?
C27A C26B C29B C29A 111(4) . . . . ?
C27B C26B C29B C29A 128(4) . . . . ?
P2 C26B C29B C29A -122(4) . . . . ?
C29A C26B C29B C26A 180(6) . . . . ?
C28B C26B C29B C26A 175(5) . . . . ?
C27A C26B C29B C26A -69(4) . . . . ?
C27B C26B C29B C26A -52(3) . . . . ?
P2 C26B C29B C26A 58(4) . . . . ?
C26A C26B C29B C28A -18(4) . . . . ?
C29A C26B C29B C28A 162(5) . . . . ?
C28B C26B C29B C28A 157(3) . . . . ?
C27A C26B C29B C28A -87(3) . . . . ?
C27B C26B C29B C28A -70(2) . . . . ?
P2 C26B C29B C28A 39(3) . . . . ?


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





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

data_2d
_database_code_depnum_ccdc_archive 'CCDC 1883302'
_audit_update_record             
;
2018-12-05 deposited with the CCDC.
2019-01-21 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C31 H27 I3 Mo N P2'
_chemical_formula_moiety         'C31 H27 I3 Mo N P2'
_chemical_formula_weight         952.16
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      triclinic
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
_space_group_IT_number           2
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,-Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   10.8646(7)
_cell_length_b                   11.4437(7)
_cell_length_c                   13.9846(10)
_cell_angle_alpha                96.216(7)
_cell_angle_beta                 98.933(7)
_cell_angle_gamma                109.654(8)
_cell_volume                     1593.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    11329
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.48
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.010
_exptl_crystal_density_diffrn    1.985
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             902.00
_exptl_absorpt_coefficient_mu    3.440
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.392
_exptl_absorpt_correction_T_max  0.966

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

_diffrn_ambient_temperature      173
_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            15057
_diffrn_reflns_av_unetI/netI     0.0894
_diffrn_reflns_av_R_equivalents  0.0593
_diffrn_reflns_theta_max         27.483
_diffrn_reflns_theta_min         2.994
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             7129
_reflns_number_gt                4800
_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          0.1124
_refine_ls_R_factor_gt           0.0699
_refine_ls_wR_factor_ref         0.1928
_refine_ls_wR_factor_gt          0.1745
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         7129
_refine_ls_number_parameters     343
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         1.92
_refine_diff_density_min         -2.16
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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 0.20688(7) 0.87966(6) 0.04052(5) 0.0343(2) Uani 1 1 d . . . . .
I2 I 0.05630(7) 1.08103(8) 0.20305(6) 0.0418(2) Uani 1 1 d . . . . .
I3 I 0.36689(7) 1.15392(7) 0.41388(5) 0.0342(2) Uani 1 1 d . . . . .
Mo1 Mo 0.27793(8) 1.02019(8) 0.22504(6) 0.0267(2) Uani 1 1 d . . . . .
P1 P 0.2221(2) 0.8228(2) 0.3021(2) 0.0284(6) Uani 1 1 d . . . . .
P2 P 0.4186(2) 1.1994(2) 0.1547(2) 0.0271(6) Uani 1 1 d . . . . .
N1 N 0.4719(7) 0.9885(7) 0.2443(6) 0.0243(17) Uani 1 1 d . . . . .
C1 C 0.1622(10) 0.6664(9) 0.2255(7) 0.030(2) Uani 1 1 d . . . . .
C2 C 0.0309(11) 0.5859(12) 0.2143(11) 0.054(3) Uani 1 1 d . . . . .
H1 H -0.027455 0.610605 0.248950 0.064 Uiso 1 1 calc R U . . .
C3 C -0.0152(13) 0.4723(13) 0.1541(12) 0.069(4) Uani 1 1 d . . . . .
H2 H -0.106060 0.419268 0.145676 0.083 Uiso 1 1 calc R U . . .
C4 C 0.0707(14) 0.4322(12) 0.1041(11) 0.059(4) Uani 1 1 d . . . . .
H3 H 0.040696 0.350592 0.065484 0.071 Uiso 1 1 calc R U . . .
C5 C 0.2015(11) 0.5166(11) 0.1132(9) 0.045(3) Uani 1 1 d . . . . .
H4 H 0.260380 0.494494 0.077591 0.055 Uiso 1 1 calc R U . . .
C6 C 0.2431(10) 0.6281(10) 0.1721(9) 0.042(3) Uani 1 1 d . . . . .
H5 H 0.332307 0.683722 0.177653 0.050 Uiso 1 1 calc R U . . .
C7 C 0.1297(9) 0.7975(9) 0.4006(8) 0.029(2) Uani 1 1 d . . . . .
C8 C 0.0374(11) 0.8547(11) 0.4071(10) 0.046(3) Uani 1 1 d . . . . .
H6 H 0.026226 0.909541 0.362841 0.056 Uiso 1 1 calc R U . . .
C9 C -0.0394(13) 0.8318(12) 0.4786(11) 0.056(4) Uani 1 1 d . . . . .
H7 H -0.106303 0.867603 0.480626 0.067 Uiso 1 1 calc R U . . .
C10 C -0.0200(12) 0.7589(14) 0.5455(10) 0.057(4) Uani 1 1 d . . . . .
H8 H -0.070885 0.746705 0.595477 0.068 Uiso 1 1 calc R U . . .
C11 C 0.0719(15) 0.7036(17) 0.5411(11) 0.075(5) Uani 1 1 d . . . . .
H9 H 0.084895 0.651415 0.587093 0.090 Uiso 1 1 calc R U . . .
C12 C 0.1476(13) 0.7243(15) 0.4676(10) 0.064(4) Uani 1 1 d . . . . .
H10 H 0.212670 0.686269 0.464746 0.077 Uiso 1 1 calc R U . . .
C13 C 0.3925(10) 0.8480(10) 0.3610(8) 0.032(2) Uani 1 1 d . . . . .
H11 H 0.413865 0.901930 0.426105 0.039 Uiso 1 1 calc R U . . .
H12 H 0.398131 0.765801 0.372100 0.039 Uiso 1 1 calc R U . . .
C14 C 0.4953(9) 0.9078(9) 0.3041(7) 0.026(2) Uani 1 1 d . . . . .
C15 C 0.6169(10) 0.8895(10) 0.3173(8) 0.036(3) Uani 1 1 d . . . . .
H13 H 0.631630 0.832414 0.358184 0.044 Uiso 1 1 calc R U . . .
C16 C 0.7152(11) 0.9536(11) 0.2716(9) 0.043(3) Uani 1 1 d . . . . .
H14 H 0.798441 0.941920 0.281195 0.051 Uiso 1 1 calc R U . . .
C17 C 0.6923(10) 1.0358(11) 0.2112(8) 0.036(3) Uani 1 1 d . . . . .
H15 H 0.759637 1.081663 0.179385 0.043 Uiso 1 1 calc R U . . .
C18 C 0.5716(9) 1.0492(9) 0.1986(7) 0.026(2) Uani 1 1 d . . . . .
C19 C 0.5398(10) 1.1299(10) 0.1268(8) 0.031(2) Uani 1 1 d . . . . .
H16 H 0.505500 1.077713 0.060405 0.037 Uiso 1 1 calc R U . . .
H17 H 0.623725 1.198590 0.124830 0.037 Uiso 1 1 calc R U . . .
C20 C 0.3650(10) 1.2465(9) 0.0405(8) 0.029(2) Uani 1 1 d . . . . .
C21 C 0.4648(11) 1.3211(12) -0.0055(9) 0.044(3) Uani 1 1 d . . . . .
H18 H 0.556890 1.344664 0.022699 0.053 Uiso 1 1 calc R U . . .
C22 C 0.4243(13) 1.3587(11) -0.0930(9) 0.047(3) Uani 1 1 d . . . . .
H19 H 0.489611 1.404595 -0.126358 0.057 Uiso 1 1 calc R U . . .
C23 C 0.2911(12) 1.3303(11) -0.1314(9) 0.043(3) Uani 1 1 d . . . . .
H20 H 0.265008 1.361048 -0.188649 0.051 Uiso 1 1 calc R U . . .
C24 C 0.1973(11) 1.2585(11) -0.0873(9) 0.040(3) Uani 1 1 d . . . . .
H21 H 0.105286 1.236135 -0.115421 0.048 Uiso 1 1 calc R U . . .
C25 C 0.2342(10) 1.2175(10) -0.0021(8) 0.033(2) Uani 1 1 d . . . . .
H22 H 0.166726 1.167702 0.027825 0.039 Uiso 1 1 calc R U . . .
C26 C 0.5102(11) 1.3442(10) 0.2414(8) 0.037(3) Uani 1 1 d . . . . .
C27 C 0.6452(12) 1.3808(11) 0.2834(9) 0.045(3) Uani 1 1 d . . . . .
H23 H 0.695533 1.332438 0.263225 0.054 Uiso 1 1 calc R U . . .
C28 C 0.7069(14) 1.4896(12) 0.3559(10) 0.062(4) Uani 1 1 d . . . . .
H24 H 0.799725 1.516510 0.382908 0.074 Uiso 1 1 calc R U . . .
C29 C 0.6344(14) 1.5555(11) 0.3870(10) 0.054(3) Uani 1 1 d . . . . .
H25 H 0.675705 1.627017 0.437667 0.065 Uiso 1 1 calc R U . . .
C30 C 0.4994(13) 1.5195(11) 0.3455(10) 0.048(3) Uani 1 1 d . . . . .
H26 H 0.449051 1.566969 0.367373 0.057 Uiso 1 1 calc R U . . .
C31 C 0.4394(11) 1.4164(10) 0.2735(8) 0.038(3) Uani 1 1 d . . . . .
H27 H 0.347614 1.393432 0.244723 0.046 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2011 (Burla, et al., 2012)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_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 2.7365(11) . ?
I2 Mo1 2.7058(10) . ?
I3 Mo1 2.7545(11) . ?
Mo1 N1 2.238(7) . ?
Mo1 P2 2.511(3) . ?
Mo1 P1 2.538(3) . ?
P1 C13 1.818(10) . ?
P1 C1 1.833(10) . ?
P1 C7 1.819(10) . ?
P2 C19 1.822(9) . ?
P2 C20 1.813(10) . ?
P2 C26 1.813(11) . ?
N1 C14 1.370(12) . ?
N1 C18 1.367(12) . ?
C1 C6 1.383(14) . ?
C1 C2 1.387(15) . ?
C2 C3 1.357(18) . ?
C2 H1 0.9500 . ?
C3 C4 1.411(19) . ?
C3 H2 0.9500 . ?
C4 C5 1.401(17) . ?
C4 H3 0.9500 . ?
C5 C6 1.334(15) . ?
C5 H4 0.9500 . ?
C6 H5 0.9500 . ?
C7 C12 1.356(16) . ?
C7 C8 1.379(14) . ?
C8 C9 1.390(18) . ?
C8 H6 0.9500 . ?
C9 C10 1.357(19) . ?
C9 H7 0.9500 . ?
C10 C11 1.36(2) . ?
C10 H8 0.9500 . ?
C11 C12 1.405(19) . ?
C11 H9 0.9500 . ?
C12 H10 0.9500 . ?
C13 C14 1.493(15) . ?
C13 H11 0.9900 . ?
C13 H12 0.9900 . ?
C14 C15 1.393(13) . ?
C15 C16 1.369(16) . ?
C15 H13 0.9500 . ?
C16 C17 1.386(15) . ?
C16 H14 0.9500 . ?
C17 C18 1.358(13) . ?
C17 H15 0.9500 . ?
C18 C19 1.513(13) . ?
C19 H16 0.9900 . ?
C19 H17 0.9900 . ?
C20 C25 1.364(13) . ?
C20 C21 1.425(15) . ?
C21 C22 1.396(15) . ?
C21 H18 0.9500 . ?
C22 C23 1.376(16) . ?
C22 H19 0.9500 . ?
C23 C24 1.355(16) . ?
C23 H20 0.9500 . ?
C24 C25 1.379(15) . ?
C24 H21 0.9500 . ?
C25 H22 0.9500 . ?
C26 C31 1.389(15) . ?
C26 C27 1.392(15) . ?
C27 C28 1.407(16) . ?
C27 H23 0.9500 . ?
C28 C29 1.347(19) . ?
C28 H24 0.9500 . ?
C29 C30 1.391(17) . ?
C29 H25 0.9500 . ?
C30 C31 1.361(16) . ?
C30 H26 0.9500 . ?
C31 H27 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Mo1 P2 78.7(2) . . ?
N1 Mo1 P1 78.4(2) . . ?
P2 Mo1 P1 157.08(9) . . ?
N1 Mo1 I2 174.8(2) . . ?
P2 Mo1 I2 96.75(6) . . ?
P1 Mo1 I2 106.18(7) . . ?
N1 Mo1 I1 88.8(2) . . ?
P2 Mo1 I1 87.38(7) . . ?
P1 Mo1 I1 91.25(7) . . ?
I2 Mo1 I1 93.48(3) . . ?
N1 Mo1 I3 86.5(2) . . ?
P2 Mo1 I3 92.79(7) . . ?
P1 Mo1 I3 86.69(7) . . ?
I2 Mo1 I3 91.35(3) . . ?
I1 Mo1 I3 175.11(4) . . ?
C13 P1 C1 104.6(5) . . ?
C13 P1 C7 104.3(5) . . ?
C1 P1 C7 103.3(5) . . ?
C13 P1 Mo1 96.4(3) . . ?
C1 P1 Mo1 120.8(3) . . ?
C7 P1 Mo1 124.2(3) . . ?
C19 P2 C20 103.8(5) . . ?
C19 P2 C26 106.9(5) . . ?
C20 P2 C26 106.0(5) . . ?
C19 P2 Mo1 97.0(4) . . ?
C20 P2 Mo1 125.0(3) . . ?
C26 P2 Mo1 115.5(4) . . ?
C14 N1 C18 117.5(8) . . ?
C14 N1 Mo1 120.5(6) . . ?
C18 N1 Mo1 121.9(6) . . ?
C6 C1 C2 117.9(10) . . ?
C6 C1 P1 121.4(8) . . ?
C2 C1 P1 120.6(9) . . ?
C3 C2 C1 120.6(12) . . ?
C3 C2 H1 119.7 . . ?
C1 C2 H1 119.7 . . ?
C2 C3 C4 120.6(12) . . ?
C2 C3 H2 119.7 . . ?
C4 C3 H2 119.7 . . ?
C5 C4 C3 117.9(12) . . ?
C5 C4 H3 121.0 . . ?
C3 C4 H3 121.0 . . ?
C6 C5 C4 119.8(12) . . ?
C6 C5 H4 120.1 . . ?
C4 C5 H4 120.1 . . ?
C5 C6 C1 123.0(10) . . ?
C5 C6 H5 118.5 . . ?
C1 C6 H5 118.5 . . ?
C12 C7 C8 118.8(11) . . ?
C12 C7 P1 122.7(8) . . ?
C8 C7 P1 118.5(9) . . ?
C7 C8 C9 119.7(12) . . ?
C7 C8 H6 120.2 . . ?
C9 C8 H6 120.2 . . ?
C8 C9 C10 121.0(12) . . ?
C8 C9 H7 119.5 . . ?
C10 C9 H7 119.5 . . ?
C11 C10 C9 120.0(13) . . ?
C11 C10 H8 120.0 . . ?
C9 C10 H8 120.0 . . ?
C10 C11 C12 119.2(14) . . ?
C10 C11 H9 120.4 . . ?
C12 C11 H9 120.4 . . ?
C7 C12 C11 121.3(13) . . ?
C7 C12 H10 119.3 . . ?
C11 C12 H10 119.3 . . ?
C14 C13 P1 114.5(7) . . ?
C14 C13 H11 108.6 . . ?
P1 C13 H11 108.6 . . ?
C14 C13 H12 108.6 . . ?
P1 C13 H12 108.6 . . ?
H11 C13 H12 107.6 . . ?
N1 C14 C15 120.6(9) . . ?
N1 C14 C13 118.7(8) . . ?
C15 C14 C13 120.6(9) . . ?
C16 C15 C14 120.2(10) . . ?
C16 C15 H13 119.9 . . ?
C14 C15 H13 119.9 . . ?
C15 C16 C17 119.5(10) . . ?
C15 C16 H14 120.2 . . ?
C17 C16 H14 120.2 . . ?
C18 C17 C16 118.6(10) . . ?
C18 C17 H15 120.7 . . ?
C16 C17 H15 120.7 . . ?
C17 C18 N1 123.6(9) . . ?
C17 C18 C19 119.7(9) . . ?
N1 C18 C19 116.6(8) . . ?
C18 C19 P2 115.0(7) . . ?
C18 C19 H16 108.5 . . ?
P2 C19 H16 108.5 . . ?
C18 C19 H17 108.5 . . ?
P2 C19 H17 108.5 . . ?
H16 C19 H17 107.5 . . ?
C25 C20 C21 118.3(10) . . ?
C25 C20 P2 123.4(8) . . ?
C21 C20 P2 118.3(8) . . ?
C22 C21 C20 118.6(10) . . ?
C22 C21 H18 120.7 . . ?
C20 C21 H18 120.7 . . ?
C23 C22 C21 120.9(11) . . ?
C23 C22 H19 119.6 . . ?
C21 C22 H19 119.6 . . ?
C24 C23 C22 119.8(11) . . ?
C24 C23 H20 120.1 . . ?
C22 C23 H20 120.1 . . ?
C23 C24 C25 120.5(10) . . ?
C23 C24 H21 119.7 . . ?
C25 C24 H21 119.7 . . ?
C20 C25 C24 121.8(10) . . ?
C20 C25 H22 119.1 . . ?
C24 C25 H22 119.1 . . ?
C31 C26 C27 118.5(11) . . ?
C31 C26 P2 118.1(8) . . ?
C27 C26 P2 123.2(9) . . ?
C28 C27 C26 119.8(12) . . ?
C28 C27 H23 120.1 . . ?
C26 C27 H23 120.1 . . ?
C29 C28 C27 120.0(12) . . ?
C29 C28 H24 120.0 . . ?
C27 C28 H24 120.0 . . ?
C28 C29 C30 120.5(11) . . ?
C28 C29 H25 119.7 . . ?
C30 C29 H25 119.7 . . ?
C29 C30 C31 119.9(11) . . ?
C29 C30 H26 120.0 . . ?
C31 C30 H26 120.0 . . ?
C30 C31 C26 121.2(11) . . ?
C30 C31 H27 119.4 . . ?
C26 C31 H27 119.4 . . ?

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
C13 P1 C1 C6 -40.9(10) . . . . ?
C7 P1 C1 C6 -149.8(9) . . . . ?
Mo1 P1 C1 C6 65.8(10) . . . . ?
C13 P1 C1 C2 143.4(10) . . . . ?
C7 P1 C1 C2 34.6(11) . . . . ?
Mo1 P1 C1 C2 -109.8(9) . . . . ?
C6 C1 C2 C3 1(2) . . . . ?
P1 C1 C2 C3 177.1(12) . . . . ?
C1 C2 C3 C4 2(2) . . . . ?
C2 C3 C4 C5 -4(2) . . . . ?
C3 C4 C5 C6 4(2) . . . . ?
C4 C5 C6 C1 0(2) . . . . ?
C2 C1 C6 C5 -2.1(18) . . . . ?
P1 C1 C6 C5 -177.8(10) . . . . ?
C13 P1 C7 C12 -43.0(12) . . . . ?
C1 P1 C7 C12 66.1(12) . . . . ?
Mo1 P1 C7 C12 -151.1(10) . . . . ?
C13 P1 C7 C8 137.3(9) . . . . ?
C1 P1 C7 C8 -113.6(9) . . . . ?
Mo1 P1 C7 C8 29.2(10) . . . . ?
C12 C7 C8 C9 -3.0(19) . . . . ?
P1 C7 C8 C9 176.7(10) . . . . ?
C7 C8 C9 C10 3(2) . . . . ?
C8 C9 C10 C11 -2(2) . . . . ?
C9 C10 C11 C12 1(2) . . . . ?
C8 C7 C12 C11 2(2) . . . . ?
P1 C7 C12 C11 -178.1(12) . . . . ?
C10 C11 C12 C7 -1(3) . . . . ?
C1 P1 C13 C14 89.0(8) . . . . ?
C7 P1 C13 C14 -162.8(8) . . . . ?
Mo1 P1 C13 C14 -35.1(8) . . . . ?
C18 N1 C14 C15 0.1(14) . . . . ?
Mo1 N1 C14 C15 -179.0(8) . . . . ?
C18 N1 C14 C13 175.3(9) . . . . ?
Mo1 N1 C14 C13 -3.8(12) . . . . ?
P1 C13 C14 N1 30.0(12) . . . . ?
P1 C13 C14 C15 -154.8(8) . . . . ?
N1 C14 C15 C16 1.0(16) . . . . ?
C13 C14 C15 C16 -174.1(11) . . . . ?
C14 C15 C16 C17 -0.7(18) . . . . ?
C15 C16 C17 C18 -0.6(18) . . . . ?
C16 C17 C18 N1 1.8(17) . . . . ?
C16 C17 C18 C19 -175.1(10) . . . . ?
C14 N1 C18 C17 -1.6(15) . . . . ?
Mo1 N1 C18 C17 177.6(8) . . . . ?
C14 N1 C18 C19 175.4(8) . . . . ?
Mo1 N1 C18 C19 -5.5(11) . . . . ?
C17 C18 C19 P2 -152.9(9) . . . . ?
N1 C18 C19 P2 30.0(12) . . . . ?
C20 P2 C19 C18 -163.1(7) . . . . ?
C26 P2 C19 C18 85.0(8) . . . . ?
Mo1 P2 C19 C18 -34.4(8) . . . . ?
C19 P2 C20 C25 130.6(9) . . . . ?
C26 P2 C20 C25 -116.9(9) . . . . ?
Mo1 P2 C20 C25 21.5(10) . . . . ?
C19 P2 C20 C21 -51.4(10) . . . . ?
C26 P2 C20 C21 61.1(10) . . . . ?
Mo1 P2 C20 C21 -160.5(8) . . . . ?
C25 C20 C21 C22 -1.3(17) . . . . ?
P2 C20 C21 C22 -179.4(9) . . . . ?
C20 C21 C22 C23 3.4(19) . . . . ?
C21 C22 C23 C24 -4.0(19) . . . . ?
C22 C23 C24 C25 2.5(19) . . . . ?
C21 C20 C25 C24 -0.1(16) . . . . ?
P2 C20 C25 C24 177.8(8) . . . . ?
C23 C24 C25 C20 -0.5(18) . . . . ?
C19 P2 C26 C31 179.1(9) . . . . ?
C20 P2 C26 C31 68.8(10) . . . . ?
Mo1 P2 C26 C31 -74.2(10) . . . . ?
C19 P2 C26 C27 -6.4(11) . . . . ?
C20 P2 C26 C27 -116.7(10) . . . . ?
Mo1 P2 C26 C27 100.3(10) . . . . ?
C31 C26 C27 C28 -0.6(18) . . . . ?
P2 C26 C27 C28 -175.1(10) . . . . ?
C26 C27 C28 C29 2(2) . . . . ?
C27 C28 C29 C30 -2(2) . . . . ?
C28 C29 C30 C31 1(2) . . . . ?
C29 C30 C31 C26 1.2(19) . . . . ?
C27 C26 C31 C30 -1.1(18) . . . . ?
P2 C26 C31 C30 173.6(10) . . . . ?


#==============================================================================
# Additional structures and associated data_? 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_3h
_database_code_depnum_ccdc_archive 'CCDC 1883309'
_audit_update_record             
;
2018-12-05 deposited with the CCDC.
2019-01-21 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C37 H59 Fe I Mo N2 O P2'
_chemical_formula_moiety         'C37 H59 Fe I Mo N2 O P2'
_chemical_formula_weight         888.52
_chemical_melting_point          ?
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
_space_group_IT_number           9
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 +X,-Y,1/2+Z
3 1/2+X,1/2+Y,+Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   21.9017(10)
_cell_length_b                   15.3078(8)
_cell_length_c                   13.8750(6)
_cell_angle_alpha                90.0000
_cell_angle_beta                 120.601(9)
_cell_angle_gamma                90.0000
_cell_volume                     4004.0(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    15817
_cell_measurement_theta_min      1.72
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1816.00
_exptl_absorpt_coefficient_mu    1.555
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.642
_exptl_absorpt_correction_T_max  0.925

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

_diffrn_ambient_temperature      173
_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            17366
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_theta_max         27.477
_diffrn_reflns_theta_min         1.992
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.913
_diffrn_reflns_point_group_measured_fraction_full 0.941
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             8373
_reflns_number_gt                7794
_reflns_threshold_expression     F²>2.0σ(F²)
_reflns_Friedel_coverage         0.854
_reflns_Friedel_fraction_max     0.842
_reflns_Friedel_fraction_full    0.888

#==============================================================================
# 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          0.0792
_refine_ls_R_factor_gt           0.0725
_refine_ls_wR_factor_ref         0.1313
_refine_ls_wR_factor_gt          0.1278
_refine_ls_number_restraints     7
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         8373
_refine_ls_number_parameters     409
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+55.0000P] 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          0.001
_refine_diff_density_max         2.49
_refine_diff_density_min         -1.15
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
;
 Flack x determined using 2656 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.019(11)

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)
;
Fe Fe 0.3463 0.8444
;
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)
;
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
I1 I 0.64807(5) 0.26871(7) 0.95172(7) 0.0647(3) Uani 1 1 d . . . . .
Mo1 Mo 0.52029(5) 0.35138(7) 0.79520(8) 0.0450(3) Uani 1 1 d . . . . .
Fe1 Fe 0.20514(12) 0.54748(13) 0.26475(15) 0.0585(6) Uani 1 1 d . . . . .
P1 P 0.44597(16) 0.2179(2) 0.7407(3) 0.0416(7) Uani 1 1 d . . . . .
P2 P 0.5689(2) 0.4827(3) 0.7493(4) 0.0682(12) Uani 1 1 d . . . . .
O1 O 0.390(2) 0.147(3) 0.166(4) 0.292(17) Uiso 1 1 d D . . . .
N1 N 0.4370(5) 0.3771(7) 0.6197(9) 0.047(3) Uani 1 1 d . . . . .
N2 N 0.4863(6) 0.3950(7) 0.8662(10) 0.056(3) Uani 1 1 d . . . . .
C1 C 0.3628(6) 0.2763(8) 0.6493(11) 0.046(3) Uani 1 1 d . . . . .
H1A H 0.325575 0.233763 0.601240 0.055 Uiso 1 1 calc R U . . .
H1B H 0.347102 0.306950 0.695726 0.055 Uiso 1 1 calc R U . . .
C2 C 0.3722(6) 0.3412(9) 0.5770(11) 0.047(3) Uani 1 1 d . . . . .
C3 C 0.3162(6) 0.3616(9) 0.4703(11) 0.048(3) Uani 1 1 d . . . . .
H3 H 0.270965 0.335592 0.443450 0.058 Uiso 1 1 calc R U . . .
C4 C 0.3263(7) 0.4187(9) 0.4050(11) 0.054(3) Uani 1 1 d . . . . .
C5 C 0.3954(8) 0.4530(9) 0.4469(11) 0.054(4) Uani 1 1 d . . . . .
H5 H 0.405071 0.490422 0.401544 0.065 Uiso 1 1 calc R U . . .
C6 C 0.4484(7) 0.4319(9) 0.5534(11) 0.049(3) Uani 1 1 d . . . . .
C7 C 0.5212(8) 0.4655(12) 0.5968(14) 0.071(5) Uani 1 1 d . . . . .
H7A H 0.518772 0.521527 0.559298 0.085 Uiso 1 1 calc R U . . .
H7B H 0.548072 0.423493 0.578193 0.085 Uiso 1 1 calc R U . . .
C8 C 0.2686(8) 0.4437(10) 0.2902(11) 0.060(4) Uani 1 1 d . . . . .
C9 C 0.1966(7) 0.4171(9) 0.2375(11) 0.057(3) Uani 1 1 d . . . . .
H9 H 0.176751 0.376629 0.265885 0.069 Uiso 1 1 calc R U . . .
C10 C 0.1603(9) 0.4623(10) 0.1349(11) 0.064(4) Uani 1 1 d . . . . .
H10 H 0.111166 0.456577 0.081470 0.077 Uiso 1 1 calc R U . . .
C11 C 0.2067(9) 0.5159(10) 0.1240(12) 0.065(4) Uani 1 1 d . . . . .
H11 H 0.194879 0.552602 0.061695 0.077 Uiso 1 1 calc R U . . .
C12 C 0.2746(10) 0.5076(11) 0.2202(11) 0.070(5) Uani 1 1 d . . . . .
H12 H 0.316281 0.538512 0.235546 0.084 Uiso 1 1 calc R U . . .
C13 C 0.2277(10) 0.5949(12) 0.4165(13) 0.078(5) Uani 1 1 d . . . . .
H13 H 0.259796 0.569682 0.487207 0.093 Uiso 1 1 calc R U . . .
C14 C 0.1564(10) 0.5798(13) 0.3523(14) 0.084(5) Uani 1 1 d . . . . .
H14 H 0.129194 0.542232 0.370473 0.101 Uiso 1 1 calc R U . . .
C15 C 0.1317(15) 0.6280(16) 0.2583(17) 0.112(9) Uani 1 1 d . . . . .
H15 H 0.083559 0.628621 0.199545 0.135 Uiso 1 1 calc R U . . .
C16 C 0.185(2) 0.6765(14) 0.258(3) 0.144(14) Uani 1 1 d . . . . .
H16 H 0.181922 0.715468 0.201956 0.173 Uiso 1 1 calc R U . . .
C17 C 0.2432(14) 0.6539(15) 0.358(2) 0.108(7) Uani 1 1 d . . . . .
H17 H 0.289402 0.676618 0.383854 0.130 Uiso 1 1 calc R U . . .
C18 C 0.4264(7) 0.1560(11) 0.8376(14) 0.066(4) Uani 1 1 d . . . . .
C19 C 0.4925(9) 0.1116(14) 0.9272(15) 0.102(8) Uani 1 1 d . . . . .
H19A H 0.483013 0.085333 0.982701 0.123 Uiso 1 1 calc R U . . .
H19B H 0.530759 0.154583 0.963990 0.123 Uiso 1 1 calc R U . . .
H19C H 0.506795 0.065833 0.893201 0.123 Uiso 1 1 calc R U . . .
C20 C 0.3702(11) 0.0863(15) 0.7786(17) 0.108(8) Uani 1 1 d . . . . .
H20A H 0.324586 0.114019 0.727538 0.129 Uiso 1 1 calc R U . . .
H20B H 0.365945 0.051504 0.834179 0.129 Uiso 1 1 calc R U . . .
H20C H 0.383819 0.048137 0.735849 0.129 Uiso 1 1 calc R U . . .
C21 C 0.4023(16) 0.2205(17) 0.892(2) 0.145(11) Uani 1 1 d . . . . .
H21A H 0.435086 0.270187 0.918984 0.174 Uiso 1 1 calc R U . . .
H21B H 0.401506 0.192710 0.954572 0.174 Uiso 1 1 calc R U . . .
H21C H 0.354597 0.240971 0.836840 0.174 Uiso 1 1 calc R U . . .
C22 C 0.4576(9) 0.1442(11) 0.6436(14) 0.073(5) Uani 1 1 d . . . . .
C23 C 0.5099(10) 0.0708(11) 0.7133(17) 0.088(6) Uani 1 1 d . . . . .
H23A H 0.526132 0.040892 0.667956 0.105 Uiso 1 1 calc R U . . .
H23B H 0.486053 0.028831 0.736552 0.105 Uiso 1 1 calc R U . . .
H23C H 0.550738 0.096072 0.779811 0.105 Uiso 1 1 calc R U . . .
C24 C 0.3913(10) 0.1064(14) 0.5492(16) 0.103(7) Uani 1 1 d . . . . .
H24A H 0.401289 0.081651 0.493584 0.123 Uiso 1 1 calc R U . . .
H24B H 0.355391 0.152420 0.514309 0.123 Uiso 1 1 calc R U . . .
H24C H 0.373543 0.060389 0.577739 0.123 Uiso 1 1 calc R U . . .
C25 C 0.4926(12) 0.1962(12) 0.5878(16) 0.094(6) Uani 1 1 d . . . . .
H25A H 0.458566 0.238561 0.534610 0.112 Uiso 1 1 calc R U . . .
H25B H 0.506830 0.155683 0.548046 0.112 Uiso 1 1 calc R U . . .
H25C H 0.534529 0.227169 0.645581 0.112 Uiso 1 1 calc R U . . .
C26 C 0.5314(11) 0.5906(11) 0.7641(16) 0.082(5) Uani 1 1 d . . . . .
C27 C 0.5693(19) 0.607(3) 0.889(2) 0.203(18) Uani 1 1 d . . . . .
H27A H 0.540444 0.584289 0.918732 0.244 Uiso 1 1 calc R U . . .
H27B H 0.576955 0.669467 0.903222 0.244 Uiso 1 1 calc R U . . .
H27C H 0.615191 0.576497 0.924797 0.244 Uiso 1 1 calc R U . . .
C28A C 0.568(3) 0.664(3) 0.739(4) 0.119(18) Uani 0.5 1 d . . P . .
C28B C 0.519(3) 0.664(3) 0.669(4) 0.095(14) Uani 0.5 1 d . . P . .
C29 C 0.4578(13) 0.5814(14) 0.725(2) 0.129(9) Uani 1 1 d . . . . .
H29A H 0.440328 0.634288 0.742350 0.155 Uiso 1 1 calc R U . . .
H29B H 0.450343 0.530902 0.760781 0.155 Uiso 1 1 calc R U . . .
H29C H 0.432074 0.572591 0.643283 0.155 Uiso 1 1 calc R U . . .
C30 C 0.6614(10) 0.494(2) 0.776(2) 0.135(12) Uani 1 1 d . . . . .
C31 C 0.7103(11) 0.5095(17) 0.902(2) 0.186(17) Uani 1 1 d . . . . .
H31A H 0.757871 0.487052 0.926248 0.223 Uiso 1 1 calc R U . . .
H31B H 0.691146 0.479203 0.943407 0.223 Uiso 1 1 calc R U . . .
H31C H 0.713113 0.572291 0.917875 0.223 Uiso 1 1 calc R U . . .
C32 C 0.6822(11) 0.410(2) 0.748(2) 0.156(14) Uani 1 1 d . . . . .
H32A H 0.676582 0.362796 0.790615 0.188 Uiso 1 1 calc R U . . .
H32B H 0.731913 0.413112 0.767473 0.188 Uiso 1 1 calc R U . . .
H32C H 0.652044 0.398439 0.667721 0.188 Uiso 1 1 calc R U . . .
C33A C 0.667(2) 0.541(5) 0.676(3) 0.13(3) Uani 0.5 1 d . . P . .
C34 C 0.408(2) 0.172(3) 0.277(4) 0.226(18) Uiso 1 1 d D . . . .
H34A H 0.416931 0.119677 0.323962 0.272 Uiso 1 1 calc R U . . .
H34B H 0.451335 0.208671 0.311626 0.272 Uiso 1 1 calc R U . . .
C35 C 0.351(2) 0.219(2) 0.267(3) 0.181(13) Uiso 1 1 d D . . . .
H35A H 0.368808 0.275241 0.307716 0.217 Uiso 1 1 calc R U . . .
H35B H 0.330591 0.186140 0.306105 0.217 Uiso 1 1 calc R U . . .
C36 C 0.292(2) 0.239(3) 0.152(3) 0.222(18) Uiso 1 1 d D . . . .
H36A H 0.244882 0.217867 0.136003 0.266 Uiso 1 1 calc R U . . .
H36B H 0.289327 0.301480 0.130725 0.266 Uiso 1 1 calc R U . . .
C37 C 0.326(2) 0.183(3) 0.108(3) 0.188(15) Uiso 1 1 d D . . . .
H37A H 0.292278 0.134288 0.070678 0.225 Uiso 1 1 calc R U . . .
H37B H 0.325835 0.217468 0.047523 0.225 Uiso 1 1 calc R U . . .
C33B C 0.677(2) 0.585(3) 0.739(5) 0.12(2) Uani 0.5 1 d . . P . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_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, 2008)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2'

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

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Mo1 2.8217(13) . ?
Mo1 N2 1.649(11) . ?
Mo1 N1 2.211(10) . ?
Mo1 P1 2.479(4) . ?
Mo1 P2 2.504(4) . ?
Fe1 C17 1.98(2) . ?
Fe1 C15 1.99(2) . ?
Fe1 C12 2.007(17) . ?
Fe1 C16 2.016(19) . ?
Fe1 C8 2.021(15) . ?
Fe1 C9 2.022(15) . ?
Fe1 C11 2.029(15) . ?
Fe1 C10 2.027(15) . ?
Fe1 C13 2.036(15) . ?
Fe1 C14 2.044(18) . ?
P1 C1 1.836(11) . ?
P1 C18 1.865(15) . ?
P1 C22 1.871(17) . ?
P2 C7 1.841(17) . ?
P2 C30 1.87(2) . ?
P2 C26 1.90(2) . ?
O1 C37 1.34(3) . ?
O1 C34 1.43(4) . ?
N1 C2 1.345(15) . ?
N1 C6 1.360(15) . ?
C1 C2 1.498(17) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.395(16) . ?
C3 C4 1.355(17) . ?
C3 H3 0.9500 . ?
C4 C5 1.419(19) . ?
C4 C8 1.493(18) . ?
C5 C6 1.374(18) . ?
C5 H5 0.9500 . ?
C6 C7 1.481(18) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.42(2) . ?
C8 C12 1.43(2) . ?
C9 C10 1.409(18) . ?
C9 H9 0.9500 . ?
C10 C11 1.37(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.41(2) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C17 1.37(3) . ?
C13 C14 1.37(2) . ?
C13 H13 0.9500 . ?
C14 C15 1.35(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.39(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.37(4) . ?
C16 H16 0.9500 . ?
C17 H17 0.9500 . ?
C18 C21 1.49(3) . ?
C18 C19 1.51(2) . ?
C18 C20 1.52(2) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
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 C24 1.49(2) . ?
C22 C23 1.54(2) . ?
C22 C25 1.56(2) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C29 1.42(3) . ?
C26 C28A 1.53(4) . ?
C26 C27 1.51(3) . ?
C26 C28B 1.64(4) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28A C28B 1.03(5) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C32 1.48(4) . ?
C30 C31 1.54(4) . ?
C30 C33B 1.58(4) . ?
C30 C33A 1.63(4) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33A C33B 1.04(8) . ?
C34 C35 1.40(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.49(4) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.45(4) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 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
N2 Mo1 N1 102.4(5) . . ?
N2 Mo1 P1 95.2(4) . . ?
N1 Mo1 P1 76.4(3) . . ?
N2 Mo1 P2 101.9(4) . . ?
N1 Mo1 P2 78.3(3) . . ?
P1 Mo1 P2 151.94(14) . . ?
N2 Mo1 I1 107.1(4) . . ?
N1 Mo1 I1 150.1(3) . . ?
P1 Mo1 I1 96.03(8) . . ?
P2 Mo1 I1 99.91(9) . . ?
C17 Fe1 C15 65.3(11) . . ?
C17 Fe1 C12 108.5(9) . . ?
C15 Fe1 C12 153.6(9) . . ?
C17 Fe1 C16 40.1(11) . . ?
C15 Fe1 C16 40.5(11) . . ?
C12 Fe1 C16 117.6(10) . . ?
C17 Fe1 C8 120.6(9) . . ?
C15 Fe1 C8 164.3(10) . . ?
C12 Fe1 C8 41.6(6) . . ?
C16 Fe1 C8 153.3(13) . . ?
C17 Fe1 C9 154.4(9) . . ?
C15 Fe1 C9 127.4(10) . . ?
C12 Fe1 C9 69.8(7) . . ?
C16 Fe1 C9 164.0(13) . . ?
C8 Fe1 C9 41.1(6) . . ?
C17 Fe1 C11 128.0(9) . . ?
C15 Fe1 C11 120.9(7) . . ?
C12 Fe1 C11 40.9(6) . . ?
C16 Fe1 C11 107.3(8) . . ?
C8 Fe1 C11 68.5(6) . . ?
C9 Fe1 C11 68.3(6) . . ?
C17 Fe1 C10 164.1(9) . . ?
C15 Fe1 C10 110.1(9) . . ?
C12 Fe1 C10 68.4(7) . . ?
C16 Fe1 C10 126.3(10) . . ?
C8 Fe1 C10 68.2(6) . . ?
C9 Fe1 C10 40.7(5) . . ?
C11 Fe1 C10 39.6(6) . . ?
C17 Fe1 C13 39.9(8) . . ?
C15 Fe1 C13 65.9(8) . . ?
C12 Fe1 C13 127.2(7) . . ?
C16 Fe1 C13 68.5(9) . . ?
C8 Fe1 C13 108.4(7) . . ?
C9 Fe1 C13 119.7(7) . . ?
C11 Fe1 C13 165.1(7) . . ?
C10 Fe1 C13 154.3(7) . . ?
C17 Fe1 C14 65.6(9) . . ?
C15 Fe1 C14 39.0(8) . . ?
C12 Fe1 C14 164.5(6) . . ?
C16 Fe1 C14 68.0(9) . . ?
C8 Fe1 C14 127.4(7) . . ?
C9 Fe1 C14 108.9(7) . . ?
C11 Fe1 C14 154.0(7) . . ?
C10 Fe1 C14 121.3(8) . . ?
C13 Fe1 C14 39.2(6) . . ?
C1 P1 C18 103.5(6) . . ?
C1 P1 C22 104.3(7) . . ?
C18 P1 C22 112.2(8) . . ?
C1 P1 Mo1 94.3(4) . . ?
C18 P1 Mo1 123.7(6) . . ?
C22 P1 Mo1 114.1(6) . . ?
C7 P2 C30 99.3(10) . . ?
C7 P2 C26 103.0(8) . . ?
C30 P2 C26 112.6(12) . . ?
C7 P2 Mo1 96.4(5) . . ?
C30 P2 Mo1 125.5(8) . . ?
C26 P2 Mo1 114.0(6) . . ?
C37 O1 C34 100(4) . . ?
C2 N1 C6 118.0(11) . . ?
C2 N1 Mo1 120.4(8) . . ?
C6 N1 Mo1 121.5(8) . . ?
C2 C1 P1 111.1(8) . . ?
C2 C1 H1A 109.4 . . ?
P1 C1 H1A 109.4 . . ?
C2 C1 H1B 109.4 . . ?
P1 C1 H1B 109.4 . . ?
H1A C1 H1B 108.0 . . ?
N1 C2 C3 122.5(11) . . ?
N1 C2 C1 116.7(11) . . ?
C3 C2 C1 120.8(11) . . ?
C4 C3 C2 120.0(12) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 117.9(12) . . ?
C3 C4 C8 122.8(13) . . ?
C5 C4 C8 119.2(12) . . ?
C6 C5 C4 119.6(12) . . ?
C6 C5 H5 120.2 . . ?
C4 C5 H5 120.2 . . ?
N1 C6 C5 121.8(12) . . ?
N1 C6 C7 118.1(11) . . ?
C5 C6 C7 120.0(12) . . ?
C6 C7 P2 112.4(10) . . ?
C6 C7 H7A 109.1 . . ?
P2 C7 H7A 109.1 . . ?
C6 C7 H7B 109.1 . . ?
P2 C7 H7B 109.1 . . ?
H7A C7 H7B 107.9 . . ?
C9 C8 C12 108.0(13) . . ?
C9 C8 C4 126.2(13) . . ?
C12 C8 C4 125.4(15) . . ?
C9 C8 Fe1 69.5(9) . . ?
C12 C8 Fe1 68.7(9) . . ?
C4 C8 Fe1 121.4(11) . . ?
C10 C9 C8 106.7(14) . . ?
C10 C9 Fe1 69.8(9) . . ?
C8 C9 Fe1 69.4(8) . . ?
C10 C9 H9 126.6 . . ?
C8 C9 H9 126.6 . . ?
Fe1 C9 H9 125.7 . . ?
C11 C10 C9 109.6(14) . . ?
C11 C10 Fe1 70.3(10) . . ?
C9 C10 Fe1 69.5(8) . . ?
C11 C10 H10 125.2 . . ?
C9 C10 H10 125.2 . . ?
Fe1 C10 H10 126.7 . . ?
C10 C11 C12 109.0(13) . . ?
C10 C11 Fe1 70.2(9) . . ?
C12 C11 Fe1 68.7(9) . . ?
C10 C11 H11 125.5 . . ?
C12 C11 H11 125.5 . . ?
Fe1 C11 H11 127.2 . . ?
C11 C12 C8 106.6(16) . . ?
C11 C12 Fe1 70.3(10) . . ?
C8 C12 Fe1 69.7(9) . . ?
C11 C12 H12 126.7 . . ?
C8 C12 H12 126.7 . . ?
Fe1 C12 H12 124.9 . . ?
C17 C13 C14 105.7(19) . . ?
C17 C13 Fe1 67.8(10) . . ?
C14 C13 Fe1 70.7(10) . . ?
C17 C13 H13 127.2 . . ?
C14 C13 H13 127.2 . . ?
Fe1 C13 H13 125.8 . . ?
C15 C14 C13 107(2) . . ?
C15 C14 Fe1 68.4(12) . . ?
C13 C14 Fe1 70.1(10) . . ?
C15 C14 H14 126.3 . . ?
C13 C14 H14 126.3 . . ?
Fe1 C14 H14 126.8 . . ?
C14 C15 C16 112(2) . . ?
C14 C15 Fe1 72.6(12) . . ?
C16 C15 Fe1 70.7(14) . . ?
C14 C15 H15 124.0 . . ?
C16 C15 H15 124.0 . . ?
Fe1 C15 H15 124.3 . . ?
C15 C16 C17 102.0(19) . . ?
C15 C16 Fe1 68.8(12) . . ?
C17 C16 Fe1 68.6(12) . . ?
C15 C16 H16 129.0 . . ?
C17 C16 H16 129.0 . . ?
Fe1 C16 H16 125.3 . . ?
C13 C17 C16 113(2) . . ?
C13 C17 Fe1 72.3(12) . . ?
C16 C17 Fe1 71.4(13) . . ?
C13 C17 H17 123.6 . . ?
C16 C17 H17 123.6 . . ?
Fe1 C17 H17 124.3 . . ?
C21 C18 C19 108.8(17) . . ?
C21 C18 C20 110.0(18) . . ?
C19 C18 C20 107.6(15) . . ?
C21 C18 P1 107.3(12) . . ?
C19 C18 P1 110.3(11) . . ?
C20 C18 P1 112.9(13) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 C23 110.4(16) . . ?
C24 C22 C25 105.5(16) . . ?
C23 C22 C25 106.7(15) . . ?
C24 C22 P1 115.9(13) . . ?
C23 C22 P1 108.5(12) . . ?
C25 C22 P1 109.3(11) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C29 C26 C28A 128(3) . . ?
C29 C26 C27 108(2) . . ?
C28A C26 C27 96(3) . . ?
C29 C26 C28B 93(2) . . ?
C28A C26 C28B 38(2) . . ?
C27 C26 C28B 125(3) . . ?
C29 C26 P2 109.9(14) . . ?
C28A C26 P2 108(3) . . ?
C27 C26 P2 104(2) . . ?
C28B C26 P2 114.4(19) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28B C28A C26 77(4) . . ?
C28A C28B C26 65(3) . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C30 C31 108(2) . . ?
C32 C30 C33B 122(3) . . ?
C31 C30 C33B 95(3) . . ?
C32 C30 C33A 90(3) . . ?
C31 C30 C33A 126(2) . . ?
C33B C30 C33A 38(3) . . ?
C32 C30 P2 108.5(18) . . ?
C31 C30 P2 107(2) . . ?
C33B C30 P2 114(2) . . ?
C33A C30 P2 114.8(18) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C33B C33A C30 68(3) . . ?
C35 C34 O1 107(4) . . ?
C35 C34 H34A 110.3 . . ?
O1 C34 H34A 110.3 . . ?
C35 C34 H34B 110.3 . . ?
O1 C34 H34B 110.3 . . ?
H34A C34 H34B 108.6 . . ?
C34 C35 C36 117(4) . . ?
C34 C35 H35A 108.1 . . ?
C36 C35 H35A 108.1 . . ?
C34 C35 H35B 108.1 . . ?
C36 C35 H35B 108.1 . . ?
H35A C35 H35B 107.3 . . ?
C37 C36 C35 89(3) . . ?
C37 C36 H36A 113.8 . . ?
C35 C36 H36A 113.8 . . ?
C37 C36 H36B 113.8 . . ?
C35 C36 H36B 113.8 . . ?
H36A C36 H36B 111.0 . . ?
O1 C37 C36 127(4) . . ?
O1 C37 H37A 105.7 . . ?
C36 C37 H37A 105.7 . . ?
O1 C37 H37B 105.7 . . ?
C36 C37 H37B 105.7 . . ?
H37A C37 H37B 106.1 . . ?
C33A C33B C30 74(4) . . ?

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
C18 P1 C1 C2 170.8(12) . . . . ?
C22 P1 C1 C2 -71.6(11) . . . . ?
Mo1 P1 C1 C2 44.6(10) . . . . ?
C6 N1 C2 C3 -3(2) . . . . ?
Mo1 N1 C2 C3 174.1(11) . . . . ?
C6 N1 C2 C1 175.8(12) . . . . ?
Mo1 N1 C2 C1 -6.8(16) . . . . ?
P1 C1 C2 N1 -30.3(15) . . . . ?
P1 C1 C2 C3 148.8(11) . . . . ?
N1 C2 C3 C4 1(2) . . . . ?
C1 C2 C3 C4 -178.1(13) . . . . ?
C2 C3 C4 C5 3(2) . . . . ?
C2 C3 C4 C8 -179.8(14) . . . . ?
C3 C4 C5 C6 -4(2) . . . . ?
C8 C4 C5 C6 178.6(13) . . . . ?
C2 N1 C6 C5 2(2) . . . . ?
Mo1 N1 C6 C5 -175.4(11) . . . . ?
C2 N1 C6 C7 -174.9(14) . . . . ?
Mo1 N1 C6 C7 7.7(18) . . . . ?
C4 C5 C6 N1 1(2) . . . . ?
C4 C5 C6 C7 178.4(15) . . . . ?
N1 C6 C7 P2 -33.9(18) . . . . ?
C5 C6 C7 P2 149.0(12) . . . . ?
C30 P2 C7 C6 165.3(14) . . . . ?
C26 P2 C7 C6 -78.8(13) . . . . ?
Mo1 P2 C7 C6 37.7(12) . . . . ?
C3 C4 C8 C9 4(3) . . . . ?
C5 C4 C8 C9 -178.1(14) . . . . ?
C3 C4 C8 C12 175.6(15) . . . . ?
C5 C4 C8 C12 -7(2) . . . . ?
C3 C4 C8 Fe1 90.8(17) . . . . ?
C5 C4 C8 Fe1 -91.7(17) . . . . ?
C12 C8 C9 C10 2.1(17) . . . . ?
C4 C8 C9 C10 174.7(15) . . . . ?
Fe1 C8 C9 C10 60.1(10) . . . . ?
C12 C8 C9 Fe1 -58.0(11) . . . . ?
C4 C8 C9 Fe1 114.5(16) . . . . ?
C8 C9 C10 C11 -0.9(18) . . . . ?
Fe1 C9 C10 C11 58.9(12) . . . . ?
C8 C9 C10 Fe1 -59.9(10) . . . . ?
C9 C10 C11 C12 -0.6(19) . . . . ?
Fe1 C10 C11 C12 57.8(11) . . . . ?
C9 C10 C11 Fe1 -58.4(11) . . . . ?
C10 C11 C12 C8 1.9(18) . . . . ?
Fe1 C11 C12 C8 60.6(11) . . . . ?
C10 C11 C12 Fe1 -58.7(12) . . . . ?
C9 C8 C12 C11 -2.5(18) . . . . ?
C4 C8 C12 C11 -175.1(15) . . . . ?
Fe1 C8 C12 C11 -61.0(11) . . . . ?
C9 C8 C12 Fe1 58.6(11) . . . . ?
C4 C8 C12 Fe1 -114.1(16) . . . . ?
C17 C13 C14 C15 1(2) . . . . ?
Fe1 C13 C14 C15 -58.3(13) . . . . ?
C17 C13 C14 Fe1 59.1(13) . . . . ?
C13 C14 C15 C16 -1(2) . . . . ?
Fe1 C14 C15 C16 -59.9(15) . . . . ?
C13 C14 C15 Fe1 59.4(14) . . . . ?
C14 C15 C16 C17 0(2) . . . . ?
Fe1 C15 C16 C17 -61.1(14) . . . . ?
C14 C15 C16 Fe1 61.1(15) . . . . ?
C14 C13 C17 C16 -1(2) . . . . ?
Fe1 C13 C17 C16 60.2(16) . . . . ?
C14 C13 C17 Fe1 -61.0(13) . . . . ?
C15 C16 C17 C13 1(3) . . . . ?
Fe1 C16 C17 C13 -60.7(16) . . . . ?
C15 C16 C17 Fe1 61.2(14) . . . . ?
C1 P1 C18 C21 -55.5(16) . . . . ?
C22 P1 C18 C21 -167.4(15) . . . . ?
Mo1 P1 C18 C21 49.2(16) . . . . ?
C1 P1 C18 C19 -173.9(14) . . . . ?
C22 P1 C18 C19 74.3(15) . . . . ?
Mo1 P1 C18 C19 -69.1(16) . . . . ?
C1 P1 C18 C20 65.7(15) . . . . ?
C22 P1 C18 C20 -46.1(16) . . . . ?
Mo1 P1 C18 C20 170.5(12) . . . . ?
C1 P1 C22 C24 -35.9(16) . . . . ?
C18 P1 C22 C24 75.5(16) . . . . ?
Mo1 P1 C22 C24 -137.4(14) . . . . ?
C1 P1 C22 C23 -160.8(11) . . . . ?
C18 P1 C22 C23 -49.3(14) . . . . ?
Mo1 P1 C22 C23 97.7(12) . . . . ?
C1 P1 C22 C25 83.2(13) . . . . ?
C18 P1 C22 C25 -165.4(12) . . . . ?
Mo1 P1 C22 C25 -18.3(14) . . . . ?
C29 C26 C28A C28B -27(6) . . . . ?
C27 C26 C28A C28B -146(5) . . . . ?
P2 C26 C28A C28B 107(4) . . . . ?
C29 C26 C28B C28A 159(5) . . . . ?
C27 C26 C28B C28A 43(6) . . . . ?
P2 C26 C28B C28A -88(5) . . . . ?
C7 P2 C30 C32 -64.4(18) . . . . ?
C26 P2 C30 C32 -172.7(16) . . . . ?
Mo1 P2 C30 C32 40(2) . . . . ?
C7 P2 C30 C31 179.6(18) . . . . ?
C26 P2 C30 C31 71.3(19) . . . . ?
Mo1 P2 C30 C31 -76(2) . . . . ?
C7 P2 C30 C33B 76(3) . . . . ?
C26 P2 C30 C33B -32(4) . . . . ?
Mo1 P2 C30 C33B -179(3) . . . . ?
C7 P2 C30 C33A 34(4) . . . . ?
C26 P2 C30 C33A -74(4) . . . . ?
Mo1 P2 C30 C33A 139(3) . . . . ?
C32 C30 C33A C33B -152(4) . . . . ?
C31 C30 C33A C33B -40(6) . . . . ?
P2 C30 C33A C33B 98(4) . . . . ?
C37 O1 C34 C35 0(5) . . . . ?
O1 C34 C35 C36 -6(6) . . . . ?
C34 C35 C36 C37 8(5) . . . . ?
C34 O1 C37 C36 6(6) . . . . ?
C35 C36 C37 O1 -8(6) . . . . ?
C32 C30 C33B C33A 34(5) . . . . ?
C31 C30 C33B C33A 149(4) . . . . ?
P2 C30 C33B C33A -100(5) . . . . ?

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

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





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

data_2i
_database_code_depnum_ccdc_archive 'CCDC 1883307'
_audit_update_record             
;
2018-12-14 deposited with the CCDC.
2019-01-21 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C33 H51 I3 Mo N P2 Ru'
_chemical_formula_moiety         'C33 H51 I3 Mo N P2 Ru'
_chemical_formula_weight         1101.44
_chemical_melting_point          ?

#==============================================================================
# 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                   15.0489(6)
_cell_length_b                   18.7575(7)
_cell_length_c                   17.1035(8)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.845(6)
_cell_angle_gamma                90.0000
_cell_volume                     4827.4(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    25129
_cell_measurement_theta_min      3.13
_cell_measurement_theta_max      27.45
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_exptl_crystal_density_diffrn    1.515
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2124.00
_exptl_absorpt_coefficient_mu    2.576
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.673
_exptl_absorpt_correction_T_max  0.950

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

_diffrn_ambient_temperature      173
_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            45553
_diffrn_reflns_av_unetI/netI     ?
_diffrn_reflns_av_R_equivalents  0.1312
_diffrn_reflns_theta_max         27.477
_diffrn_reflns_theta_min         3.224
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.994
_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       -22
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             10995
_reflns_number_gt                5692
_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          0.1581
_refine_ls_R_factor_gt           0.0896
_refine_ls_wR_factor_ref         0.2591
_refine_ls_wR_factor_gt          0.2227
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         10995
_refine_ls_number_parameters     382
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1387P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         3.58
_refine_diff_density_min         -1.13
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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)
;
Ru Ru -1.2594 0.8363
;
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 0.23276(9) 0.65093(4) 0.25892(6) 0.0866(4) Uani 1 1 d . . . . .
I2 I 0.45896(6) 0.56172(5) 0.32454(5) 0.0653(3) Uani 1 1 d . . . . .
I3 I 0.10044(6) 0.48816(6) 0.33619(6) 0.0815(3) Uani 1 1 d . . . . .
Ru1 Ru 0.29726(7) 0.17331(5) 0.58166(6) 0.0514(3) Uani 1 1 d . . . . .
Mo1 Mo 0.27721(6) 0.52526(4) 0.33137(5) 0.0400(3) Uani 1 1 d . . . . .
P1 P 0.27442(19) 0.56301(14) 0.47979(17) 0.0426(7) Uani 1 1 d . . . . .
P2 P 0.2976(2) 0.43540(14) 0.21391(17) 0.0437(7) Uani 1 1 d . . . . .
N1 N 0.3140(5) 0.4266(4) 0.3918(5) 0.0358(19) Uani 1 1 d . . . . .
C1 C 0.3647(7) 0.4987(5) 0.5043(7) 0.046(3) Uani 1 1 d . . . . .
H1A H 0.422391 0.518888 0.488269 0.056 Uiso 1 1 calc R U . . .
H1B H 0.367094 0.491287 0.561592 0.056 Uiso 1 1 calc R U . . .
C2 C 0.3504(7) 0.4277(5) 0.4640(7) 0.042(3) Uani 1 1 d . . . . .
C3 C 0.3739(7) 0.3663(6) 0.5032(6) 0.045(3) Uani 1 1 d . . . . .
H3 H 0.399862 0.369211 0.554097 0.054 Uiso 1 1 calc R U . . .
C4 C 0.3597(7) 0.2996(5) 0.4685(6) 0.041(2) Uani 1 1 d . . . . .
C5 C 0.3236(7) 0.2989(5) 0.3949(6) 0.039(2) Uani 1 1 d . . . . .
H5 H 0.313720 0.254488 0.369579 0.047 Uiso 1 1 calc R U . . .
C6 C 0.3011(7) 0.3610(5) 0.3562(7) 0.042(2) Uani 1 1 d . . . . .
C7 C 0.2604(7) 0.3594(5) 0.2758(7) 0.043(3) Uani 1 1 d . . . . .
H7A H 0.194925 0.360823 0.279993 0.052 Uiso 1 1 calc R U . . .
H7B H 0.276538 0.314003 0.250048 0.052 Uiso 1 1 calc R U . . .
C8 C 0.3866(7) 0.2333(6) 0.5113(6) 0.043(3) Uani 1 1 d . . . . .
C9 C 0.4233(8) 0.2302(6) 0.5880(8) 0.057(3) Uani 1 1 d . . . . .
H9 H 0.435882 0.268731 0.622469 0.068 Uiso 1 1 calc R U . . .
C10 C 0.4371(8) 0.1546(6) 0.6015(8) 0.057(3) Uani 1 1 d . . . . .
H10 H 0.459984 0.134985 0.648910 0.068 Uiso 1 1 calc R U . . .
C11 C 0.4134(9) 0.1160(6) 0.5385(7) 0.056(3) Uani 1 1 d . . . . .
H11 H 0.418252 0.065629 0.534356 0.067 Uiso 1 1 calc R U . . .
C12 C 0.3799(7) 0.1619(6) 0.4790(7) 0.046(3) Uani 1 1 d . . . . .
H12 H 0.357867 0.148672 0.428747 0.055 Uiso 1 1 calc R U . . .
C13 C 0.3189(9) 0.6516(6) 0.5185(8) 0.059(3) Uani 1 1 d . . . . .
C14 C 0.3819(8) 0.6848(6) 0.4549(8) 0.057(3) Uani 1 1 d . . . . .
H14A H 0.433965 0.654012 0.448461 0.069 Uiso 1 1 calc R U . . .
H14B H 0.401359 0.732274 0.471812 0.069 Uiso 1 1 calc R U . . .
H14C H 0.349602 0.688628 0.404881 0.069 Uiso 1 1 calc R U . . .
C15 C 0.2431(8) 0.7047(5) 0.5268(8) 0.058(3) Uani 1 1 d . . . . .
H15A H 0.267598 0.752515 0.535746 0.070 Uiso 1 1 calc R U . . .
H15B H 0.206354 0.691085 0.571184 0.070 Uiso 1 1 calc R U . . .
H15C H 0.206685 0.704834 0.478844 0.070 Uiso 1 1 calc R U . . .
C16 C 0.3705(11) 0.6443(7) 0.5939(9) 0.076(4) Uani 1 1 d . . . . .
H16A H 0.335230 0.617466 0.631579 0.091 Uiso 1 1 calc R U . . .
H16B H 0.383624 0.691806 0.615026 0.091 Uiso 1 1 calc R U . . .
H16C H 0.426207 0.619005 0.584326 0.091 Uiso 1 1 calc R U . . .
C17 C 0.1786(9) 0.5348(7) 0.5454(8) 0.061(3) Uani 1 1 d . . . . .
C18 C 0.0951(8) 0.5778(8) 0.5199(9) 0.070(4) Uani 1 1 d . . . . .
H18A H 0.102325 0.627736 0.535591 0.084 Uiso 1 1 calc R U . . .
H18B H 0.042556 0.557775 0.544959 0.084 Uiso 1 1 calc R U . . .
H18C H 0.087588 0.575080 0.462929 0.084 Uiso 1 1 calc R U . . .
C19 C 0.1961(11) 0.5484(8) 0.6331(9) 0.087(5) Uani 1 1 d . . . . .
H19A H 0.249109 0.521955 0.650117 0.105 Uiso 1 1 calc R U . . .
H19B H 0.144780 0.532271 0.662981 0.105 Uiso 1 1 calc R U . . .
H19C H 0.205460 0.599442 0.641902 0.105 Uiso 1 1 calc R U . . .
C20 C 0.1671(9) 0.4541(6) 0.5364(8) 0.062(4) Uani 1 1 d . . . . .
H20A H 0.116195 0.438338 0.567027 0.074 Uiso 1 1 calc R U . . .
H20B H 0.220995 0.429926 0.555395 0.074 Uiso 1 1 calc R U . . .
H20C H 0.156838 0.442414 0.481204 0.074 Uiso 1 1 calc R U . . .
C21 C 0.4122(8) 0.4043(6) 0.1797(7) 0.054(3) Uani 1 1 d . . . . .
C22 C 0.4605(9) 0.4665(8) 0.1394(8) 0.074(4) Uani 1 1 d . . . . .
H22A H 0.421131 0.487744 0.099608 0.088 Uiso 1 1 calc R U . . .
H22B H 0.514388 0.448678 0.114522 0.088 Uiso 1 1 calc R U . . .
H22C H 0.476705 0.502723 0.178396 0.088 Uiso 1 1 calc R U . . .
C23 C 0.4657(8) 0.3795(7) 0.2514(7) 0.056(3) Uani 1 1 d . . . . .
H23A H 0.462682 0.415807 0.292474 0.067 Uiso 1 1 calc R U . . .
H23B H 0.527764 0.372036 0.236997 0.067 Uiso 1 1 calc R U . . .
H23C H 0.440795 0.334633 0.270766 0.067 Uiso 1 1 calc R U . . .
C24 C 0.4066(10) 0.3400(8) 0.1245(9) 0.077(4) Uani 1 1 d . . . . .
H24A H 0.465257 0.317750 0.120810 0.092 Uiso 1 1 calc R U . . .
H24B H 0.386691 0.355858 0.072562 0.092 Uiso 1 1 calc R U . . .
H24C H 0.364107 0.305332 0.144999 0.092 Uiso 1 1 calc R U . . .
C25 C 0.2206(8) 0.4351(6) 0.1265(7) 0.052(3) Uani 1 1 d . . . . .
C26 C 0.2626(10) 0.4755(9) 0.0572(9) 0.082(4) Uani 1 1 d . . . . .
H26A H 0.285385 0.521609 0.075380 0.098 Uiso 1 1 calc R U . . .
H26B H 0.217406 0.483187 0.016167 0.098 Uiso 1 1 calc R U . . .
H26C H 0.311465 0.447206 0.036093 0.098 Uiso 1 1 calc R U . . .
C27 C 0.1343(9) 0.4784(7) 0.1404(8) 0.066(4) Uani 1 1 d . . . . .
H27A H 0.095757 0.475556 0.093846 0.079 Uiso 1 1 calc R U . . .
H27B H 0.149626 0.528351 0.150727 0.079 Uiso 1 1 calc R U . . .
H27C H 0.103154 0.458690 0.185432 0.079 Uiso 1 1 calc R U . . .
C28 C 0.1911(9) 0.3584(7) 0.1007(8) 0.067(4) Uani 1 1 d . . . . .
H28A H 0.160126 0.360895 0.050025 0.080 Uiso 1 1 calc R U . . .
H28B H 0.151173 0.338359 0.139809 0.080 Uiso 1 1 calc R U . . .
H28C H 0.243653 0.327824 0.096269 0.080 Uiso 1 1 calc R U . . .
C29 C 0.1669(14) 0.2205(14) 0.594(2) 0.137(11) Uani 1 1 d . . . . .
H29 H 0.152516 0.265492 0.571316 0.165 Uiso 1 1 calc R U . . .
C30 C 0.2064(14) 0.2057(19) 0.6719(17) 0.138(10) Uani 1 1 d . . . . .
H30 H 0.224288 0.237799 0.712106 0.165 Uiso 1 1 calc R U . . .
C31 C 0.2098(15) 0.1327(16) 0.6700(14) 0.120(8) Uani 1 1 d . . . . .
H31 H 0.226274 0.106179 0.715275 0.143 Uiso 1 1 calc R U . . .
C32 C 0.1904(15) 0.1016(12) 0.6062(15) 0.116(8) Uani 1 1 d . . . . .
H32 H 0.198333 0.052798 0.593187 0.139 Uiso 1 1 calc R U . . .
C33 C 0.1558(11) 0.1540(15) 0.5612(12) 0.104(7) Uani 1 1 d . . . . .
H33 H 0.126925 0.145909 0.512275 0.125 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'DIRDIF99-PATTY (Gould, et al., 1999)'
_computing_structure_refinement  'SHELXL Version 2016/6 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_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 2.7413(12) . ?
I2 Mo1 2.8234(12) . ?
I3 Mo1 2.7522(13) . ?
Ru1 C32 2.143(17) . ?
Ru1 C8 2.138(10) . ?
Ru1 C10 2.155(12) . ?
Ru1 C31 2.158(16) . ?
Ru1 C30 2.165(19) . ?
Ru1 C9 2.178(12) . ?
Ru1 C12 2.177(11) . ?
Ru1 C33 2.182(18) . ?
Ru1 C29 2.166(16) . ?
Ru1 C11 2.189(12) . ?
Mo1 N1 2.187(8) . ?
Mo1 P1 2.636(3) . ?
Mo1 P2 2.644(3) . ?
P1 C1 1.860(11) . ?
P1 C13 1.906(12) . ?
P1 C17 1.914(12) . ?
P2 C7 1.867(10) . ?
P2 C25 1.878(13) . ?
P2 C21 1.920(12) . ?
N1 C2 1.344(13) . ?
N1 C6 1.385(13) . ?
C1 C2 1.514(14) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.376(15) . ?
C3 C4 1.400(14) . ?
C3 H3 0.9500 . ?
C4 C5 1.363(14) . ?
C4 C8 1.496(14) . ?
C5 C6 1.379(14) . ?
C5 H5 0.9500 . ?
C6 C7 1.497(16) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C9 1.417(16) . ?
C8 C12 1.451(15) . ?
C9 C10 1.452(16) . ?
C9 H9 0.9500 . ?
C10 C11 1.343(17) . ?
C10 H10 0.9500 . ?
C11 C12 1.419(16) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C16 1.502(19) . ?
C13 C15 1.522(17) . ?
C13 C14 1.582(18) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C20 1.531(16) . ?
C17 C19 1.54(2) . ?
C17 C18 1.550(19) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.543(18) . ?
C21 C24 1.533(17) . ?
C21 C23 1.529(17) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C28 1.567(16) . ?
C25 C26 1.550(18) . ?
C25 C27 1.553(17) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C33 1.37(3) . ?
C29 C30 1.48(3) . ?
C29 H29 0.9500 . ?
C30 C31 1.37(3) . ?
C30 H30 0.9500 . ?
C31 C32 1.27(3) . ?
C31 C33 2.06(3) . ?
C31 H31 0.9500 . ?
C32 C33 1.35(3) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C32 Ru1 C8 157.0(8) . . ?
C32 Ru1 C10 126.9(8) . . ?
C8 Ru1 C10 63.5(4) . . ?
C32 Ru1 C31 34.3(8) . . ?
C8 Ru1 C31 167.3(10) . . ?
C10 Ru1 C31 115.9(7) . . ?
C32 Ru1 C30 63.4(9) . . ?
C8 Ru1 C30 131.5(10) . . ?
C10 Ru1 C30 124.0(9) . . ?
C31 Ru1 C30 37.0(9) . . ?
C32 Ru1 C9 162.5(8) . . ?
C8 Ru1 C9 38.3(4) . . ?
C10 Ru1 C9 39.2(4) . . ?
C31 Ru1 C9 132.7(9) . . ?
C30 Ru1 C9 112.7(7) . . ?
C32 Ru1 C12 122.4(7) . . ?
C8 Ru1 C12 39.3(4) . . ?
C10 Ru1 C12 62.8(5) . . ?
C31 Ru1 C12 153.1(9) . . ?
C30 Ru1 C12 167.8(11) . . ?
C9 Ru1 C12 65.2(5) . . ?
C32 Ru1 C33 36.3(8) . . ?
C8 Ru1 C33 128.1(6) . . ?
C10 Ru1 C33 161.1(8) . . ?
C31 Ru1 C33 56.6(8) . . ?
C30 Ru1 C33 62.3(8) . . ?
C9 Ru1 C33 159.4(8) . . ?
C12 Ru1 C33 115.0(6) . . ?
C32 Ru1 C29 63.5(9) . . ?
C8 Ru1 C29 114.6(7) . . ?
C10 Ru1 C29 159.3(11) . . ?
C31 Ru1 C29 61.0(8) . . ?
C30 Ru1 C29 40.0(9) . . ?
C9 Ru1 C29 125.8(9) . . ?
C12 Ru1 C29 130.3(9) . . ?
C33 Ru1 C29 36.9(8) . . ?
C32 Ru1 C11 111.3(7) . . ?
C8 Ru1 C11 63.7(4) . . ?
C10 Ru1 C11 36.0(5) . . ?
C31 Ru1 C11 124.1(7) . . ?
C30 Ru1 C11 153.4(11) . . ?
C9 Ru1 C11 63.8(5) . . ?
C12 Ru1 C11 37.9(4) . . ?
C33 Ru1 C11 130.3(8) . . ?
C29 Ru1 C11 164.1(11) . . ?
N1 Mo1 P1 77.3(2) . . ?
N1 Mo1 P2 77.8(2) . . ?
P1 Mo1 P2 155.04(9) . . ?
N1 Mo1 I1 178.5(2) . . ?
P1 Mo1 I1 101.36(7) . . ?
P2 Mo1 I1 103.59(7) . . ?
N1 Mo1 I3 90.6(2) . . ?
P1 Mo1 I3 90.57(7) . . ?
P2 Mo1 I3 89.12(8) . . ?
I1 Mo1 I3 90.08(5) . . ?
N1 Mo1 I2 89.2(2) . . ?
P1 Mo1 I2 90.23(7) . . ?
P2 Mo1 I2 89.98(7) . . ?
I1 Mo1 I2 90.18(4) . . ?
I3 Mo1 I2 179.10(5) . . ?
C1 P1 C13 103.7(5) . . ?
C1 P1 C17 104.1(6) . . ?
C13 P1 C17 107.5(6) . . ?
C1 P1 Mo1 91.2(4) . . ?
C13 P1 Mo1 123.9(4) . . ?
C17 P1 Mo1 120.8(4) . . ?
C7 P2 C25 105.2(5) . . ?
C7 P2 C21 102.6(5) . . ?
C25 P2 C21 107.7(5) . . ?
C7 P2 Mo1 91.0(3) . . ?
C25 P2 Mo1 122.0(4) . . ?
C21 P2 Mo1 122.7(4) . . ?
C2 N1 C6 118.0(8) . . ?
C2 N1 Mo1 121.2(6) . . ?
C6 N1 Mo1 120.8(7) . . ?
C2 C1 P1 111.7(8) . . ?
C2 C1 H1A 109.3 . . ?
P1 C1 H1A 109.3 . . ?
C2 C1 H1B 109.3 . . ?
P1 C1 H1B 109.3 . . ?
H1A C1 H1B 107.9 . . ?
N1 C2 C3 122.3(9) . . ?
N1 C2 C1 119.0(9) . . ?
C3 C2 C1 118.7(10) . . ?
C2 C3 C4 120.2(10) . . ?
C2 C3 H3 119.9 . . ?
C4 C3 H3 119.9 . . ?
C5 C4 C3 117.2(9) . . ?
C5 C4 C8 123.0(9) . . ?
C3 C4 C8 119.8(10) . . ?
C6 C5 C4 121.8(9) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
N1 C6 C5 120.5(10) . . ?
N1 C6 C7 118.3(8) . . ?
C5 C6 C7 121.2(9) . . ?
C6 C7 P2 112.5(7) . . ?
C6 C7 H7A 109.1 . . ?
P2 C7 H7A 109.1 . . ?
C6 C7 H7B 109.1 . . ?
P2 C7 H7B 109.1 . . ?
H7A C7 H7B 107.8 . . ?
C9 C8 C12 109.8(10) . . ?
C9 C8 C4 125.8(10) . . ?
C12 C8 C4 124.4(10) . . ?
C9 C8 Ru1 72.4(6) . . ?
C12 C8 Ru1 71.8(6) . . ?
C4 C8 Ru1 123.0(7) . . ?
C10 C9 C8 103.9(10) . . ?
C10 C9 Ru1 69.6(6) . . ?
C8 C9 Ru1 69.3(6) . . ?
C10 C9 H9 128.0 . . ?
C8 C9 H9 128.0 . . ?
Ru1 C9 H9 124.7 . . ?
C11 C10 C9 111.3(11) . . ?
C11 C10 Ru1 73.4(8) . . ?
C9 C10 Ru1 71.2(7) . . ?
C11 C10 H10 124.4 . . ?
C9 C10 H10 124.4 . . ?
Ru1 C10 H10 122.6 . . ?
C10 C11 C12 109.6(10) . . ?
C10 C11 Ru1 70.6(7) . . ?
C12 C11 Ru1 70.6(7) . . ?
C10 C11 H11 125.2 . . ?
C12 C11 H11 125.2 . . ?
Ru1 C11 H11 125.2 . . ?
C11 C12 C8 105.4(10) . . ?
C11 C12 Ru1 71.5(7) . . ?
C8 C12 Ru1 68.9(6) . . ?
C11 C12 H12 127.3 . . ?
C8 C12 H12 127.3 . . ?
Ru1 C12 H12 124.0 . . ?
C16 C13 C15 110.9(11) . . ?
C16 C13 C14 108.6(11) . . ?
C15 C13 C14 105.3(10) . . ?
C16 C13 P1 113.2(9) . . ?
C15 C13 P1 110.1(9) . . ?
C14 C13 P1 108.4(8) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C20 C17 C19 106.1(11) . . ?
C20 C17 C18 113.4(11) . . ?
C19 C17 C18 108.3(11) . . ?
C20 C17 P1 107.4(8) . . ?
C19 C17 P1 113.9(9) . . ?
C18 C17 P1 107.8(9) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C24 110.0(11) . . ?
C22 C21 C23 110.1(11) . . ?
C24 C21 C23 106.1(11) . . ?
C22 C21 P2 109.7(8) . . ?
C24 C21 P2 112.6(9) . . ?
C23 C21 P2 108.2(8) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C28 C25 C26 110.5(11) . . ?
C28 C25 C27 106.9(10) . . ?
C26 C25 C27 102.2(10) . . ?
C28 C25 P2 113.3(8) . . ?
C26 C25 P2 110.7(9) . . ?
C27 C25 P2 112.6(9) . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C33 C29 C30 104(2) . . ?
C33 C29 Ru1 72.2(11) . . ?
C30 C29 Ru1 70.0(10) . . ?
C33 C29 H29 128.1 . . ?
C30 C29 H29 128.1 . . ?
Ru1 C29 H29 121.7 . . ?
C31 C30 C29 100(2) . . ?
C31 C30 Ru1 71.2(11) . . ?
C29 C30 Ru1 70.0(11) . . ?
C31 C30 H30 129.8 . . ?
C29 C30 H30 129.8 . . ?
Ru1 C30 H30 121.2 . . ?
C32 C31 C30 118(2) . . ?
C32 C31 C33 39.5(14) . . ?
C30 C31 C33 79.2(16) . . ?
C32 C31 Ru1 72.2(10) . . ?
C30 C31 Ru1 71.8(12) . . ?
C33 C31 Ru1 62.3(7) . . ?
C32 C31 H31 120.9 . . ?
C30 C31 H31 120.9 . . ?
C33 C31 H31 158.9 . . ?
Ru1 C31 H31 126.9 . . ?
C31 C32 C33 104(2) . . ?
C31 C32 Ru1 73.5(12) . . ?
C33 C32 Ru1 73.4(11) . . ?
C31 C32 H32 128.1 . . ?
C33 C32 H32 128.1 . . ?
Ru1 C32 H32 117.5 . . ?
C29 C33 C32 113(2) . . ?
C29 C33 C31 76.5(16) . . ?
C32 C33 C31 36.7(12) . . ?
C29 C33 Ru1 70.9(12) . . ?
C32 C33 Ru1 70.3(11) . . ?
C31 C33 Ru1 61.1(8) . . ?
C29 C33 H33 123.6 . . ?
C32 C33 H33 123.6 . . ?
C31 C33 H33 159.2 . . ?
Ru1 C33 H33 126.9 . . ?

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
C13 P1 C1 C2 -168.5(8) . . . . ?
C17 P1 C1 C2 79.2(9) . . . . ?
Mo1 P1 C1 C2 -43.1(8) . . . . ?
C6 N1 C2 C3 -0.7(15) . . . . ?
Mo1 N1 C2 C3 179.9(8) . . . . ?
C6 N1 C2 C1 -179.7(9) . . . . ?
Mo1 N1 C2 C1 0.9(12) . . . . ?
P1 C1 C2 N1 35.3(12) . . . . ?
P1 C1 C2 C3 -143.7(9) . . . . ?
N1 C2 C3 C4 -0.4(16) . . . . ?
C1 C2 C3 C4 178.5(10) . . . . ?
C2 C3 C4 C5 1.1(16) . . . . ?
C2 C3 C4 C8 179.2(10) . . . . ?
C3 C4 C5 C6 -0.6(15) . . . . ?
C8 C4 C5 C6 -178.6(10) . . . . ?
C2 N1 C6 C5 1.2(14) . . . . ?
Mo1 N1 C6 C5 -179.4(7) . . . . ?
C2 N1 C6 C7 179.9(9) . . . . ?
Mo1 N1 C6 C7 -0.7(12) . . . . ?
C4 C5 C6 N1 -0.6(16) . . . . ?
C4 C5 C6 C7 -179.2(10) . . . . ?
N1 C6 C7 P2 36.6(11) . . . . ?
C5 C6 C7 P2 -144.7(8) . . . . ?
C25 P2 C7 C6 -167.4(8) . . . . ?
C21 P2 C7 C6 80.1(8) . . . . ?
Mo1 P2 C7 C6 -43.7(7) . . . . ?
C5 C4 C8 C9 -179.1(11) . . . . ?
C3 C4 C8 C9 2.9(16) . . . . ?
C5 C4 C8 C12 1.8(16) . . . . ?
C3 C4 C8 C12 -176.1(10) . . . . ?
C5 C4 C8 Ru1 -87.8(12) . . . . ?
C3 C4 C8 Ru1 94.3(11) . . . . ?
C12 C8 C9 C10 -1.0(12) . . . . ?
C4 C8 C9 C10 179.9(10) . . . . ?
Ru1 C8 C9 C10 61.5(7) . . . . ?
C12 C8 C9 Ru1 -62.5(7) . . . . ?
C4 C8 C9 Ru1 118.4(10) . . . . ?
C8 C9 C10 C11 1.5(14) . . . . ?
Ru1 C9 C10 C11 62.8(9) . . . . ?
C8 C9 C10 Ru1 -61.3(7) . . . . ?
C9 C10 C11 C12 -1.5(15) . . . . ?
Ru1 C10 C11 C12 60.0(9) . . . . ?
C9 C10 C11 Ru1 -61.5(9) . . . . ?
C10 C11 C12 C8 0.8(14) . . . . ?
Ru1 C11 C12 C8 60.9(7) . . . . ?
C10 C11 C12 Ru1 -60.1(9) . . . . ?
C9 C8 C12 C11 0.1(13) . . . . ?
C4 C8 C12 C11 179.3(10) . . . . ?
Ru1 C8 C12 C11 -62.7(8) . . . . ?
C9 C8 C12 Ru1 62.8(8) . . . . ?
C4 C8 C12 Ru1 -118.0(10) . . . . ?
C7 P2 C25 C28 -34.4(10) . . . . ?
C21 P2 C25 C28 74.6(10) . . . . ?
Mo1 P2 C25 C28 -135.3(8) . . . . ?
C7 P2 C25 C26 -159.2(9) . . . . ?
C21 P2 C25 C26 -50.3(10) . . . . ?
Mo1 P2 C25 C26 99.8(9) . . . . ?
C7 P2 C25 C27 87.1(9) . . . . ?
C21 P2 C25 C27 -164.0(8) . . . . ?
Mo1 P2 C25 C27 -13.9(10) . . . . ?
C33 C29 C30 C31 -1(2) . . . . ?
Ru1 C29 C30 C31 -65.5(13) . . . . ?
C33 C29 C30 Ru1 64.9(12) . . . . ?
C29 C30 C31 C32 7(3) . . . . ?
Ru1 C30 C31 C32 -57.3(18) . . . . ?
C29 C30 C31 C33 0.4(13) . . . . ?
Ru1 C30 C31 C33 -64.2(6) . . . . ?
C29 C30 C31 Ru1 64.6(12) . . . . ?
C30 C31 C32 C33 -11(3) . . . . ?
Ru1 C31 C32 C33 -67.7(12) . . . . ?
C30 C31 C32 Ru1 57.1(18) . . . . ?
C33 C31 C32 Ru1 67.7(12) . . . . ?
C30 C29 C33 C32 -5(2) . . . . ?
Ru1 C29 C33 C32 57.8(15) . . . . ?
C30 C29 C33 C31 0.4(14) . . . . ?
Ru1 C29 C33 C31 63.7(7) . . . . ?
C30 C29 C33 Ru1 -63.3(12) . . . . ?
C31 C32 C33 C29 10(2) . . . . ?
Ru1 C32 C33 C29 -58.2(14) . . . . ?
Ru1 C32 C33 C31 -67.8(14) . . . . ?
C31 C32 C33 Ru1 67.8(14) . . . . ?


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







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

data_2g
_database_code_depnum_ccdc_archive 'CCDC 1883305'
_audit_update_record             
;
2018-12-05 deposited with the CCDC.
2019-01-21 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C24 H45 I3 Mo N O P2'
_chemical_formula_moiety         'C24 H45 I3 Mo N O P2'
_chemical_formula_weight         902.23
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      tetragonal
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'
_space_group_IT_number           88
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y+1/2, z'
'-y+3/4, x+1/4, z+1/4'
'y+1/4, -x+1/4, z+1/4'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1, z+1/2'
'-y+5/4, x+3/4, z+3/4'
'y+3/4, -x+3/4, z+3/4'
'-x, -y, -z'
'x, y-1/2, -z'
'y-3/4, -x-1/4, -z-1/4'
'-y-1/4, x-1/4, -z-1/4'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y, -z+1/2'
'y-1/4, -x+1/4, -z+1/4'
'-y+1/4, x+1/4, -z+1/4'
#------------------------------------------------------------------------------
_cell_length_a                   23.7105(10)
_cell_length_b                   23.7105(10)
_cell_length_c                   22.0142(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     12376.1(8)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    41600
_cell_measurement_theta_min      3.06
_cell_measurement_theta_max      27.47
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            brown
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    1.937
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6960.00
_exptl_absorpt_coefficient_mu    3.538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.579
_exptl_absorpt_correction_T_max  0.838

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

_diffrn_ambient_temperature      173
_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            57855
_diffrn_reflns_av_unetI/netI     0.0603
_diffrn_reflns_av_R_equivalents  0.1161
_diffrn_reflns_theta_max         27.466
_diffrn_reflns_theta_min         3.233
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measured_fraction_theta_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             6870
_reflns_number_gt                5223
_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          0.0978
_refine_ls_R_factor_gt           0.0692
_refine_ls_wR_factor_ref         0.1652
_refine_ls_wR_factor_gt          0.1518
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         6870
_refine_ls_number_parameters     302
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0785P)²+153.1422P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.99
_refine_diff_density_min         -2.54
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
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)
;
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 0.90857(4) 0.79465(4) 0.00656(4) 0.0616(3) Uani 1 1 d . . . . .
I2 I 0.75680(3) 0.74806(3) -0.04616(3) 0.0417(2) Uani 1 1 d . . . . .
I3 I 0.72727(2) 0.68566(2) 0.11631(3) 0.03390(17) Uani 1 1 d . . . . .
Mo1 Mo 0.82040(3) 0.73956(3) 0.05842(3) 0.01878(16) Uani 1 1 d . . . . .
P1 P 0.87220(9) 0.64292(9) 0.03559(9) 0.0210(4) Uani 1 1 d . . . . .
P2 P 0.80053(8) 0.83265(8) 0.12218(9) 0.0201(4) Uani 1 1 d . . . . .
O1 O 0.9501(3) 0.6993(3) 0.3049(3) 0.0326(14) Uani 1 1 d . . . . .
N1 N 0.8670(3) 0.7260(3) 0.1422(3) 0.0207(13) Uani 1 1 d . . . . .
C1 C 0.9316(3) 0.6624(4) 0.0864(4) 0.0244(17) Uani 1 1 d . . . . .
H1A H 0.953337 0.627944 0.096468 0.029 Uiso 1 1 calc R U . . .
H1B H 0.957191 0.688347 0.064395 0.029 Uiso 1 1 calc R U . . .
C2 C 0.9127(3) 0.6902(3) 0.1445(4) 0.0251(17) Uani 1 1 d . . . . .
C3 C 0.9413(4) 0.6791(4) 0.1969(4) 0.0258(17) Uani 1 1 d . . . . .
H3 H 0.972422 0.653831 0.196630 0.031 Uiso 1 1 calc R U . . .
C4 C 0.9249(4) 0.7049(4) 0.2508(4) 0.0244(17) Uani 1 1 d . . . . .
C5 C 0.8790(4) 0.7415(4) 0.2493(4) 0.0252(17) Uani 1 1 d . . . . .
H5 H 0.866828 0.759683 0.285479 0.030 Uiso 1 1 calc R U . . .
C6 C 0.8509(3) 0.7516(3) 0.1950(3) 0.0205(15) Uani 1 1 d . . . . .
C7 C 0.8039(3) 0.7933(3) 0.1942(4) 0.0234(16) Uani 1 1 d . . . . .
H7A H 0.809038 0.820236 0.228126 0.028 Uiso 1 1 calc R U . . .
H7B H 0.767759 0.773310 0.200652 0.028 Uiso 1 1 calc R U . . .
C8 C 0.9988(4) 0.6642(4) 0.3070(4) 0.036(2) Uani 1 1 d . . . . .
H8A H 1.027352 0.678807 0.278856 0.043 Uiso 1 1 calc R U . . .
H8B H 0.988519 0.625717 0.295157 0.043 Uiso 1 1 calc R U . . .
H8C H 1.014139 0.663955 0.348328 0.043 Uiso 1 1 calc R U . . .
C9 C 0.9069(4) 0.6261(5) -0.0407(4) 0.038(2) Uani 1 1 d . . . . .
C10 C 0.9202(6) 0.6822(6) -0.0759(5) 0.062(3) Uani 1 1 d . . . . .
H10A H 0.942803 0.673691 -0.111943 0.074 Uiso 1 1 calc R U . . .
H10B H 0.941200 0.707863 -0.049277 0.074 Uiso 1 1 calc R U . . .
H10C H 0.884749 0.700180 -0.088257 0.074 Uiso 1 1 calc R U . . .
C11 C 0.9638(4) 0.5958(5) -0.0342(5) 0.046(3) Uani 1 1 d . . . . .
H11A H 0.988253 0.617427 -0.006935 0.055 Uiso 1 1 calc R U . . .
H11B H 0.981703 0.592657 -0.074189 0.055 Uiso 1 1 calc R U . . .
H11C H 0.957677 0.558044 -0.017397 0.055 Uiso 1 1 calc R U . . .
C12 C 0.8656(5) 0.5922(5) -0.0799(5) 0.050(3) Uani 1 1 d . . . . .
H12A H 0.880669 0.588717 -0.121210 0.060 Uiso 1 1 calc R U . . .
H12B H 0.829163 0.611759 -0.081320 0.060 Uiso 1 1 calc R U . . .
H12C H 0.860474 0.554614 -0.062368 0.060 Uiso 1 1 calc R U . . .
C13 C 0.8477(4) 0.5737(3) 0.0689(4) 0.0291(18) Uani 1 1 d . . . . .
C14 C 0.8406(4) 0.5805(4) 0.1386(4) 0.034(2) Uani 1 1 d . . . . .
H14A H 0.823988 0.546121 0.155580 0.041 Uiso 1 1 calc R U . . .
H14B H 0.815816 0.612647 0.147025 0.041 Uiso 1 1 calc R U . . .
H14C H 0.877578 0.587125 0.157223 0.041 Uiso 1 1 calc R U . . .
C15 C 0.8878(6) 0.5239(4) 0.0601(5) 0.050(3) Uani 1 1 d . . . . .
H15A H 0.891846 0.515998 0.016602 0.060 Uiso 1 1 calc R U . . .
H15B H 0.872560 0.490609 0.080675 0.060 Uiso 1 1 calc R U . . .
H15C H 0.924786 0.533247 0.077272 0.060 Uiso 1 1 calc R U . . .
C16 C 0.7886(4) 0.5573(5) 0.0421(5) 0.045(3) Uani 1 1 d . . . . .
H16A H 0.791600 0.553067 -0.002097 0.054 Uiso 1 1 calc R U . . .
H16B H 0.761218 0.587076 0.051495 0.054 Uiso 1 1 calc R U . . .
H16C H 0.775937 0.521682 0.060011 0.054 Uiso 1 1 calc R U . . .
C17 C 0.8580(4) 0.8888(4) 0.1335(4) 0.032(2) Uani 1 1 d . . . . .
C18 C 0.8680(5) 0.9225(5) 0.0745(6) 0.051(3) Uani 1 1 d . . . . .
H18A H 0.874537 0.896308 0.040812 0.061 Uiso 1 1 calc R U . . .
H18B H 0.901058 0.946877 0.079570 0.061 Uiso 1 1 calc R U . . .
H18C H 0.834801 0.945699 0.065773 0.061 Uiso 1 1 calc R U . . .
C19 C 0.9133(4) 0.8591(4) 0.1522(5) 0.038(2) Uani 1 1 d . . . . .
H19A H 0.923600 0.831321 0.121201 0.046 Uiso 1 1 calc R U . . .
H19B H 0.907869 0.840057 0.191266 0.046 Uiso 1 1 calc R U . . .
H19C H 0.943417 0.887170 0.155998 0.046 Uiso 1 1 calc R U . . .
C20 C 0.8438(5) 0.9299(4) 0.1852(5) 0.045(3) Uani 1 1 d . . . . .
H20A H 0.843133 0.909435 0.223916 0.055 Uiso 1 1 calc R U . . .
H20B H 0.806800 0.946878 0.177798 0.055 Uiso 1 1 calc R U . . .
H20C H 0.872535 0.959591 0.186990 0.055 Uiso 1 1 calc R U . . .
C21 C 0.7305(4) 0.8704(3) 0.1261(4) 0.0268(18) Uani 1 1 d . . . . .
C22 C 0.6857(4) 0.8326(4) 0.0990(5) 0.037(2) Uani 1 1 d . . . . .
H22A H 0.696498 0.822196 0.057488 0.044 Uiso 1 1 calc R U . . .
H22B H 0.649562 0.852602 0.098188 0.044 Uiso 1 1 calc R U . . .
H22C H 0.682033 0.798380 0.123699 0.044 Uiso 1 1 calc R U . . .
C23 C 0.7306(4) 0.9233(4) 0.0865(4) 0.032(2) Uani 1 1 d . . . . .
H23A H 0.743845 0.913627 0.045600 0.038 Uiso 1 1 calc R U . . .
H23B H 0.755666 0.951571 0.104357 0.038 Uiso 1 1 calc R U . . .
H23C H 0.692207 0.938512 0.083980 0.038 Uiso 1 1 calc R U . . .
C24 C 0.7117(4) 0.8853(4) 0.1911(5) 0.039(2) Uani 1 1 d . . . . .
H24A H 0.708086 0.850691 0.215116 0.047 Uiso 1 1 calc R U . . .
H24B H 0.675241 0.904730 0.189708 0.047 Uiso 1 1 calc R U . . .
H24C H 0.739858 0.910045 0.209914 0.047 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_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, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_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 2.7168(11) . ?
I2 Mo1 2.7594(9) . ?
I3 Mo1 2.8519(9) . ?
Mo1 N1 2.174(7) . ?
Mo1 P1 2.648(2) . ?
Mo1 P2 2.658(2) . ?
P1 C1 1.857(8) . ?
P1 C13 1.890(9) . ?
P1 C9 1.913(9) . ?
P2 C7 1.842(8) . ?
P2 C21 1.889(8) . ?
P2 C17 1.921(9) . ?
O1 C4 1.339(10) . ?
O1 C8 1.424(11) . ?
N1 C6 1.365(10) . ?
N1 C2 1.378(10) . ?
C1 C2 1.508(11) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.365(12) . ?
C3 C4 1.390(12) . ?
C3 H3 0.9500 . ?
C4 C5 1.393(12) . ?
C5 C6 1.389(11) . ?
C5 H5 0.9500 . ?
C6 C7 1.491(11) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C12 1.533(15) . ?
C9 C11 1.534(14) . ?
C9 C10 1.571(16) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C15 1.528(13) . ?
C13 C14 1.551(13) . ?
C13 C16 1.571(13) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C20 1.536(14) . ?
C17 C18 1.544(14) . ?
C17 C19 1.542(13) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C22 1.512(13) . ?
C21 C23 1.528(12) . ?
C21 C24 1.540(13) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 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 P1 78.30(18) . . ?
N1 Mo1 P2 76.40(18) . . ?
P1 Mo1 P2 154.30(7) . . ?
N1 Mo1 I1 92.07(17) . . ?
P1 Mo1 I1 88.81(5) . . ?
P2 Mo1 I1 87.65(5) . . ?
N1 Mo1 I2 175.14(17) . . ?
P1 Mo1 I2 99.11(5) . . ?
P2 Mo1 I2 106.44(5) . . ?
I1 Mo1 I2 91.99(3) . . ?
N1 Mo1 I3 87.05(17) . . ?
P1 Mo1 I3 93.22(5) . . ?
P2 Mo1 I3 89.94(5) . . ?
I1 Mo1 I3 177.57(3) . . ?
I2 Mo1 I3 89.00(3) . . ?
C1 P1 C13 102.4(4) . . ?
C1 P1 C9 104.7(4) . . ?
C13 P1 C9 107.0(4) . . ?
C1 P1 Mo1 91.3(3) . . ?
C13 P1 Mo1 122.4(3) . . ?
C9 P1 Mo1 123.1(3) . . ?
C7 P2 C21 103.8(4) . . ?
C7 P2 C17 102.0(4) . . ?
C21 P2 C17 106.9(4) . . ?
C7 P2 Mo1 91.5(3) . . ?
C21 P2 Mo1 125.0(3) . . ?
C17 P2 Mo1 121.2(3) . . ?
C4 O1 C8 116.6(7) . . ?
C6 N1 C2 117.5(7) . . ?
C6 N1 Mo1 121.0(5) . . ?
C2 N1 Mo1 121.5(5) . . ?
C2 C1 P1 113.2(6) . . ?
C2 C1 H1A 108.9 . . ?
P1 C1 H1A 108.9 . . ?
C2 C1 H1B 108.9 . . ?
P1 C1 H1B 108.9 . . ?
H1A C1 H1B 107.8 . . ?
C3 C2 N1 122.8(8) . . ?
C3 C2 C1 119.0(7) . . ?
N1 C2 C1 118.2(7) . . ?
C2 C3 C4 119.9(8) . . ?
C2 C3 H3 120.1 . . ?
C4 C3 H3 120.1 . . ?
O1 C4 C3 126.2(8) . . ?
O1 C4 C5 115.6(7) . . ?
C3 C4 C5 118.2(7) . . ?
C6 C5 C4 120.1(7) . . ?
C6 C5 H5 119.9 . . ?
C4 C5 H5 119.9 . . ?
N1 C6 C5 121.6(7) . . ?
N1 C6 C7 119.6(7) . . ?
C5 C6 C7 118.8(7) . . ?
C6 C7 P2 112.3(6) . . ?
C6 C7 H7A 109.2 . . ?
P2 C7 H7A 109.2 . . ?
C6 C7 H7B 109.2 . . ?
P2 C7 H7B 109.2 . . ?
H7A C7 H7B 107.9 . . ?
O1 C8 H8A 109.5 . . ?
O1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
O1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C12 C9 C11 111.7(9) . . ?
C12 C9 C10 107.1(9) . . ?
C11 C9 C10 105.4(9) . . ?
C12 C9 P1 109.2(7) . . ?
C11 C9 P1 113.2(7) . . ?
C10 C9 P1 110.0(7) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C15 C13 C14 105.9(8) . . ?
C15 C13 C16 108.5(8) . . ?
C14 C13 C16 107.6(8) . . ?
C15 C13 P1 115.5(7) . . ?
C14 C13 P1 109.0(6) . . ?
C16 C13 P1 110.0(6) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C20 C17 C18 109.1(8) . . ?
C20 C17 C19 106.1(8) . . ?
C18 C17 C19 109.3(8) . . ?
C20 C17 P2 112.4(7) . . ?
C18 C17 P2 111.0(7) . . ?
C19 C17 P2 108.8(6) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C23 105.2(7) . . ?
C22 C21 C24 107.5(8) . . ?
C23 C21 C24 110.0(7) . . ?
C22 C21 P2 108.6(6) . . ?
C23 C21 P2 111.2(6) . . ?
C24 C21 P2 113.9(6) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 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
C13 P1 C1 C2 -81.9(7) . . . . ?
C9 P1 C1 C2 166.5(6) . . . . ?
Mo1 P1 C1 C2 41.7(6) . . . . ?
C6 N1 C2 C3 0.8(12) . . . . ?
Mo1 N1 C2 C3 -177.3(6) . . . . ?
C6 N1 C2 C1 -179.0(7) . . . . ?
Mo1 N1 C2 C1 2.9(10) . . . . ?
P1 C1 C2 C3 143.7(7) . . . . ?
P1 C1 C2 N1 -36.5(10) . . . . ?
N1 C2 C3 C4 -0.6(13) . . . . ?
C1 C2 C3 C4 179.2(8) . . . . ?
C8 O1 C4 C3 1.0(13) . . . . ?
C8 O1 C4 C5 -177.0(8) . . . . ?
C2 C3 C4 O1 -177.8(8) . . . . ?
C2 C3 C4 C5 0.2(12) . . . . ?
O1 C4 C5 C6 178.1(8) . . . . ?
C3 C4 C5 C6 -0.1(12) . . . . ?
C2 N1 C6 C5 -0.7(11) . . . . ?
Mo1 N1 C6 C5 177.4(6) . . . . ?
C2 N1 C6 C7 176.4(7) . . . . ?
Mo1 N1 C6 C7 -5.5(10) . . . . ?
C4 C5 C6 N1 0.3(13) . . . . ?
C4 C5 C6 C7 -176.8(8) . . . . ?
N1 C6 C7 P2 -31.9(9) . . . . ?
C5 C6 C7 P2 145.3(7) . . . . ?
C21 P2 C7 C6 168.6(6) . . . . ?
C17 P2 C7 C6 -80.4(6) . . . . ?
Mo1 P2 C7 C6 42.0(6) . . . . ?
C1 P1 C13 C15 -70.4(8) . . . . ?
C9 P1 C13 C15 39.5(8) . . . . ?
Mo1 P1 C13 C15 -170.0(6) . . . . ?
C1 P1 C13 C14 48.7(7) . . . . ?
C9 P1 C13 C14 158.6(6) . . . . ?
Mo1 P1 C13 C14 -50.9(7) . . . . ?
C1 P1 C13 C16 166.4(6) . . . . ?
C9 P1 C13 C16 -83.7(7) . . . . ?
Mo1 P1 C13 C16 66.8(7) . . . . ?
C7 P2 C21 C22 -89.6(7) . . . . ?
C17 P2 C21 C22 163.0(7) . . . . ?
Mo1 P2 C21 C22 12.2(8) . . . . ?
C7 P2 C21 C23 155.1(6) . . . . ?
C17 P2 C21 C23 47.7(7) . . . . ?
Mo1 P2 C21 C23 -103.1(6) . . . . ?
C7 P2 C21 C24 30.1(8) . . . . ?
C17 P2 C21 C24 -77.2(7) . . . . ?
Mo1 P2 C21 C24 131.9(6) . . . . ?


#==============================================================================
# Additional structures and associated data_? 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_2h
_database_code_depnum_ccdc_archive 'CCDC 1883306'
_audit_update_record             
;
2018-12-05 deposited with the CCDC.
2019-01-21 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C33 H51 Fe I3 Mo N P2'
_chemical_formula_moiety         'C33 H51 Fe I3 Mo N P2'
_chemical_formula_weight         1056.22
_chemical_melting_point          ?

#==============================================================================
# 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                   14.8370(5)
_cell_length_b                   18.7561(5)
_cell_length_c                   17.0679(5)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.450(6)
_cell_angle_gamma                90.0000
_cell_volume                     4749.6(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    35951
_cell_measurement_theta_min      1.75
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.477
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2052.00
_exptl_absorpt_coefficient_mu    2.605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.326
_exptl_absorpt_correction_T_max  0.594

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

_diffrn_ambient_temperature      173
_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            44979
_diffrn_reflns_av_R_equivalents  0.0481
_diffrn_reflns_theta_max         27.484
_diffrn_reflns_theta_min         2.112
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       19
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             10887
_reflns_number_gt                9254
_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          0.0599
_refine_ls_R_factor_gt           0.0486
_refine_ls_wR_factor_ref         0.1062
_refine_ls_wR_factor_gt          0.1019
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         10887
_refine_ls_number_parameters     382
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0383P)²+13.3413P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.001
_refine_diff_density_max         1.05
_refine_diff_density_min         -1.27
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Fe Fe 0.3463 0.8444
;
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)
;
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)
;
P P 0.1023 0.0942
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.74218(3) 0.65022(2) 0.25318(2) 0.05768(13) Uani 1 1 d . . . . .
I2 I 0.96432(2) 0.55774(2) 0.32254(2) 0.03998(9) Uani 1 1 d . . . . .
I3 I 0.59897(2) 0.49396(2) 0.33419(2) 0.05263(11) Uani 1 1 d . . . . .
Mo1 Mo 0.78070(2) 0.52522(2) 0.33060(2) 0.02507(9) Uani 1 1 d . . . . .
Fe1 Fe 0.79804(5) 0.17529(4) 0.58208(4) 0.03767(17) Uani 1 1 d . . . . .
P1 P 0.79868(8) 0.43235(6) 0.21474(6) 0.0286(2) Uani 1 1 d . . . . .
P2 P 0.77532(8) 0.56462(6) 0.48012(7) 0.0270(2) Uani 1 1 d . . . . .
N1 N 0.8128(2) 0.42658(18) 0.3929(2) 0.0269(8) Uani 1 1 d . . . . .
C1 C 0.9126(4) 0.3977(3) 0.1809(3) 0.0390(11) Uani 1 1 d . . . . .
C2 C 0.9658(3) 0.3724(3) 0.2535(3) 0.0412(11) Uani 1 1 d . . . . .
H2A H 0.963597 0.409301 0.294178 0.049 Uiso 1 1 calc R U . . .
H2B H 1.028638 0.363599 0.239191 0.049 Uiso 1 1 calc R U . . .
H2C H 0.939025 0.328337 0.273534 0.049 Uiso 1 1 calc R U . . .
C3 C 0.9662(4) 0.4569(3) 0.1390(3) 0.0496(13) Uani 1 1 d . . . . .
H3A H 1.030959 0.447722 0.144841 0.060 Uiso 1 1 calc R U . . .
H3B H 0.951731 0.503227 0.162410 0.060 Uiso 1 1 calc R U . . .
H3C H 0.949996 0.457477 0.083268 0.060 Uiso 1 1 calc R U . . .
C4 C 0.9070(4) 0.3317(3) 0.1272(3) 0.0524(14) Uani 1 1 d . . . . .
H4A H 0.967755 0.313385 0.117766 0.063 Uiso 1 1 calc R U . . .
H4B H 0.878749 0.345082 0.077256 0.063 Uiso 1 1 calc R U . . .
H4C H 0.870732 0.294728 0.152573 0.063 Uiso 1 1 calc R U . . .
C5 C 0.7213(4) 0.4328(3) 0.1246(3) 0.0390(11) Uani 1 1 d . . . . .
C6 C 0.6372(4) 0.4777(3) 0.1378(3) 0.0525(15) Uani 1 1 d . . . . .
H6A H 0.602537 0.457594 0.181114 0.063 Uiso 1 1 calc R U . . .
H6B H 0.600143 0.477866 0.090044 0.063 Uiso 1 1 calc R U . . .
H6C H 0.654973 0.526712 0.150737 0.063 Uiso 1 1 calc R U . . .
C7 C 0.7695(5) 0.4678(4) 0.0554(3) 0.0639(18) Uani 1 1 d . . . . .
H7A H 0.726410 0.475171 0.012334 0.077 Uiso 1 1 calc R U . . .
H7B H 0.818455 0.436846 0.037781 0.077 Uiso 1 1 calc R U . . .
H7C H 0.794296 0.513919 0.071925 0.077 Uiso 1 1 calc R U . . .
C8 C 0.6872(4) 0.3575(3) 0.1043(3) 0.0523(15) Uani 1 1 d . . . . .
H8A H 0.738779 0.326112 0.094596 0.063 Uiso 1 1 calc R U . . .
H8B H 0.649004 0.359625 0.057307 0.063 Uiso 1 1 calc R U . . .
H8C H 0.652194 0.338692 0.148184 0.063 Uiso 1 1 calc R U . . .
C9 C 0.8216(3) 0.6533(2) 0.5165(3) 0.0332(10) Uani 1 1 d . . . . .
C10 C 0.8776(4) 0.6455(3) 0.5936(3) 0.0499(14) Uani 1 1 d . . . . .
H10A H 0.838756 0.627665 0.635359 0.060 Uiso 1 1 calc R U . . .
H10B H 0.902166 0.692106 0.608618 0.060 Uiso 1 1 calc R U . . .
H10C H 0.927214 0.611948 0.585164 0.060 Uiso 1 1 calc R U . . .
C11 C 0.8849(3) 0.6844(2) 0.4559(3) 0.0391(11) Uani 1 1 d . . . . .
H11A H 0.935538 0.651714 0.447883 0.047 Uiso 1 1 calc R U . . .
H11B H 0.907787 0.730490 0.474447 0.047 Uiso 1 1 calc R U . . .
H11C H 0.852299 0.691107 0.406303 0.047 Uiso 1 1 calc R U . . .
C12 C 0.7447(4) 0.7067(3) 0.5285(3) 0.0443(12) Uani 1 1 d . . . . .
H12A H 0.769854 0.754393 0.537258 0.053 Uiso 1 1 calc R U . . .
H12B H 0.709100 0.692533 0.574010 0.053 Uiso 1 1 calc R U . . .
H12C H 0.705886 0.707441 0.481710 0.053 Uiso 1 1 calc R U . . .
C13 C 0.6768(3) 0.5386(3) 0.5458(3) 0.0398(11) Uani 1 1 d . . . . .
C14 C 0.6953(4) 0.5527(3) 0.6336(3) 0.0553(15) Uani 1 1 d . . . . .
H14A H 0.644765 0.534912 0.664539 0.066 Uiso 1 1 calc R U . . .
H14B H 0.702271 0.604095 0.642287 0.066 Uiso 1 1 calc R U . . .
H14C H 0.750768 0.528146 0.649592 0.066 Uiso 1 1 calc R U . . .
C15 C 0.5925(4) 0.5811(3) 0.5220(4) 0.0534(14) Uani 1 1 d . . . . .
H15A H 0.589442 0.584942 0.464805 0.064 Uiso 1 1 calc R U . . .
H15B H 0.595693 0.628943 0.544996 0.064 Uiso 1 1 calc R U . . .
H15C H 0.538663 0.556592 0.541090 0.064 Uiso 1 1 calc R U . . .
C16 C 0.6603(4) 0.4582(3) 0.5383(3) 0.0437(12) Uani 1 1 d . . . . .
H16A H 0.654868 0.445425 0.482835 0.052 Uiso 1 1 calc R U . . .
H16B H 0.604587 0.445575 0.565444 0.052 Uiso 1 1 calc R U . . .
H16C H 0.711026 0.432291 0.561959 0.052 Uiso 1 1 calc R U . . .
C17 C 0.7579(3) 0.3591(2) 0.2768(3) 0.0300(9) Uani 1 1 d . . . . .
H17A H 0.691404 0.361802 0.280091 0.036 Uiso 1 1 calc R U . . .
H17B H 0.773531 0.313030 0.252006 0.036 Uiso 1 1 calc R U . . .
C18 C 0.8630(3) 0.4992(2) 0.5060(3) 0.0286(9) Uani 1 1 d . . . . .
H18A H 0.922444 0.518226 0.490427 0.034 Uiso 1 1 calc R U . . .
H18B H 0.863894 0.492619 0.563512 0.034 Uiso 1 1 calc R U . . .
C19 C 0.7979(3) 0.3613(2) 0.3590(2) 0.0291(9) Uani 1 1 d . . . . .
C20 C 0.8180(3) 0.2991(2) 0.3980(3) 0.0327(10) Uani 1 1 d . . . . .
H20 H 0.805450 0.254829 0.373218 0.039 Uiso 1 1 calc R U . . .
C21 C 0.8564(3) 0.2992(2) 0.4731(3) 0.0315(10) Uani 1 1 d . . . . .
C22 C 0.8704(3) 0.3663(2) 0.5066(2) 0.0288(9) Uani 1 1 d . . . . .
H22 H 0.895501 0.369493 0.557876 0.035 Uiso 1 1 calc R U . . .
C23 C 0.8487(3) 0.4276(2) 0.4672(2) 0.0258(9) Uani 1 1 d . . . . .
C24 C 0.8816(3) 0.2332(2) 0.5136(3) 0.0303(9) Uani 1 1 d . . . . .
C25 C 0.8724(4) 0.1623(2) 0.4835(3) 0.0381(11) Uani 1 1 d . . . . .
H25 H 0.850113 0.149373 0.433139 0.046 Uiso 1 1 calc R U . . .
C26 C 0.9029(4) 0.1150(3) 0.5429(3) 0.0427(12) Uani 1 1 d . . . . .
H26 H 0.904872 0.064516 0.538750 0.051 Uiso 1 1 calc R U . . .
C27 C 0.9297(4) 0.1548(3) 0.6087(3) 0.0428(12) Uani 1 1 d . . . . .
H27 H 0.951977 0.135835 0.656665 0.051 Uiso 1 1 calc R U . . .
C28 C 0.9178(3) 0.2280(3) 0.5915(3) 0.0382(11) Uani 1 1 d . . . . .
H28 H 0.931287 0.266730 0.625509 0.046 Uiso 1 1 calc R U . . .
C29 C 0.6739(5) 0.2217(5) 0.5815(6) 0.089(3) Uani 1 1 d . . . . .
H29 H 0.657412 0.264055 0.554420 0.107 Uiso 1 1 calc R U . . .
C30 C 0.6672(5) 0.1531(5) 0.5548(6) 0.092(3) Uani 1 1 d . . . . .
H30 H 0.644467 0.140280 0.504571 0.111 Uiso 1 1 calc R U . . .
C31 C 0.6965(6) 0.1067(5) 0.6078(7) 0.097(3) Uani 1 1 d . . . . .
H31 H 0.698200 0.056511 0.600838 0.117 Uiso 1 1 calc R U . . .
C32 C 0.7229(6) 0.1407(7) 0.6717(5) 0.098(3) Uani 1 1 d . . . . .
H32 H 0.745683 0.118559 0.717782 0.117 Uiso 1 1 calc R U . . .
C33 C 0.7122(6) 0.2158(7) 0.6611(7) 0.123(4) Uani 1 1 d . . . . .
H33 H 0.726298 0.253065 0.696881 0.148 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_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, 2008)'
_computing_publication_material  'CrystalStructure 4.2 (Rigaku, 2017)'
_computing_molecular_graphics    'CrystalStructure 4.2'

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

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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 Mo1 2.7491(5) . ?
I2 Mo1 2.7963(5) . ?
I3 Mo1 2.7605(5) . ?
Mo1 N1 2.185(3) . ?
Mo1 P1 2.6501(12) . ?
Mo1 P2 2.6588(12) . ?
Fe1 C32 2.007(7) . ?
Fe1 C33 2.012(7) . ?
Fe1 C24 2.027(5) . ?
Fe1 C31 2.031(8) . ?
Fe1 C25 2.035(5) . ?
Fe1 C30 2.035(8) . ?
Fe1 C29 2.037(7) . ?
Fe1 C27 2.038(5) . ?
Fe1 C28 2.038(5) . ?
Fe1 C26 2.040(5) . ?
P1 C17 1.840(4) . ?
P1 C1 1.905(5) . ?
P1 C5 1.912(5) . ?
P2 C18 1.839(4) . ?
P2 C9 1.901(4) . ?
P2 C13 1.913(5) . ?
N1 C23 1.371(5) . ?
N1 C19 1.372(5) . ?
C1 C2 1.538(7) . ?
C1 C4 1.541(7) . ?
C1 C3 1.546(7) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.524(8) . ?
C5 C7 1.533(8) . ?
C5 C8 1.539(7) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C11 1.520(7) . ?
C9 C12 1.534(6) . ?
C9 C10 1.557(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C16 1.533(7) . ?
C13 C15 1.534(8) . ?
C13 C14 1.544(7) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C19 1.521(6) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C18 C23 1.511(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C20 1.374(6) . ?
C20 C21 1.398(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.399(6) . ?
C21 C24 1.465(6) . ?
C22 C23 1.369(6) . ?
C22 H22 0.9500 . ?
C24 C25 1.432(6) . ?
C24 C28 1.434(6) . ?
C25 C26 1.418(7) . ?
C25 H25 0.9500 . ?
C26 C27 1.404(7) . ?
C26 H26 0.9500 . ?
C27 C28 1.414(7) . ?
C27 H27 0.9500 . ?
C28 H28 0.9500 . ?
C29 C30 1.368(13) . ?
C29 C33 1.473(14) . ?
C29 H29 0.9500 . ?
C30 C31 1.325(11) . ?
C30 H30 0.9500 . ?
C31 C32 1.320(13) . ?
C31 H31 0.9500 . ?
C32 C33 1.429(14) . ?
C32 H32 0.9500 . ?
C33 H33 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Mo1 P1 77.53(9) . . ?
N1 Mo1 P2 77.06(9) . . ?
P1 Mo1 P2 154.54(4) . . ?
N1 Mo1 I1 179.23(10) . . ?
P1 Mo1 I1 102.92(3) . . ?
P2 Mo1 I1 102.51(3) . . ?
N1 Mo1 I3 91.06(10) . . ?
P1 Mo1 I3 88.92(3) . . ?
P2 Mo1 I3 90.06(3) . . ?
I1 Mo1 I3 89.567(17) . . ?
N1 Mo1 I2 89.99(10) . . ?
P1 Mo1 I2 90.16(3) . . ?
P2 Mo1 I2 91.33(3) . . ?
I1 Mo1 I2 89.384(16) . . ?
I3 Mo1 I2 178.417(18) . . ?
C32 Fe1 C33 41.7(4) . . ?
C32 Fe1 C24 163.5(4) . . ?
C33 Fe1 C24 125.3(4) . . ?
C32 Fe1 C31 38.1(4) . . ?
C33 Fe1 C31 67.6(4) . . ?
C24 Fe1 C31 157.2(4) . . ?
C32 Fe1 C25 154.1(4) . . ?
C33 Fe1 C25 161.9(5) . . ?
C24 Fe1 C25 41.28(18) . . ?
C31 Fe1 C25 120.7(4) . . ?
C32 Fe1 C30 64.8(4) . . ?
C33 Fe1 C30 67.8(4) . . ?
C24 Fe1 C30 124.4(3) . . ?
C31 Fe1 C30 38.0(3) . . ?
C25 Fe1 C30 108.0(3) . . ?
C32 Fe1 C29 68.6(3) . . ?
C33 Fe1 C29 42.7(4) . . ?
C24 Fe1 C29 109.0(3) . . ?
C31 Fe1 C29 66.4(4) . . ?
C25 Fe1 C29 122.9(3) . . ?
C30 Fe1 C29 39.3(4) . . ?
C32 Fe1 C27 107.8(3) . . ?
C33 Fe1 C27 122.2(4) . . ?
C24 Fe1 C27 68.89(19) . . ?
C31 Fe1 C27 122.9(3) . . ?
C25 Fe1 C27 68.7(2) . . ?
C30 Fe1 C27 157.3(3) . . ?
C29 Fe1 C27 161.1(4) . . ?
C32 Fe1 C28 125.8(4) . . ?
C33 Fe1 C28 108.7(3) . . ?
C24 Fe1 C28 41.30(18) . . ?
C31 Fe1 C28 159.6(3) . . ?
C25 Fe1 C28 69.2(2) . . ?
C30 Fe1 C28 161.1(3) . . ?
C29 Fe1 C28 125.5(3) . . ?
C27 Fe1 C28 40.60(19) . . ?
C32 Fe1 C26 120.0(3) . . ?
C33 Fe1 C26 156.6(5) . . ?
C24 Fe1 C26 68.66(19) . . ?
C31 Fe1 C26 106.8(3) . . ?
C25 Fe1 C26 40.74(19) . . ?
C30 Fe1 C26 122.7(3) . . ?
C29 Fe1 C26 157.9(4) . . ?
C27 Fe1 C26 40.3(2) . . ?
C28 Fe1 C26 68.2(2) . . ?
C17 P1 C1 102.5(2) . . ?
C17 P1 C5 105.5(2) . . ?
C1 P1 C5 106.6(2) . . ?
C17 P1 Mo1 91.50(14) . . ?
C1 P1 Mo1 123.03(16) . . ?
C5 P1 Mo1 122.29(16) . . ?
C18 P2 C9 104.6(2) . . ?
C18 P2 C13 103.4(2) . . ?
C9 P2 C13 107.9(2) . . ?
C18 P2 Mo1 91.04(14) . . ?
C9 P2 Mo1 122.91(15) . . ?
C13 P2 Mo1 121.37(16) . . ?
C23 N1 C19 117.6(3) . . ?
C23 N1 Mo1 121.3(3) . . ?
C19 N1 Mo1 121.1(3) . . ?
C2 C1 C4 104.9(4) . . ?
C2 C1 C3 109.4(4) . . ?
C4 C1 C3 109.2(4) . . ?
C2 C1 P1 108.2(3) . . ?
C4 C1 P1 114.2(4) . . ?
C3 C1 P1 110.8(3) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C1 C4 H4A 109.5 . . ?
C1 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C1 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C7 105.3(5) . . ?
C6 C5 C8 105.9(5) . . ?
C7 C5 C8 112.0(5) . . ?
C6 C5 P1 111.7(3) . . ?
C7 C5 P1 109.9(4) . . ?
C8 C5 P1 111.8(3) . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C5 C8 H8A 109.5 . . ?
C5 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C5 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C11 C9 C12 107.7(4) . . ?
C11 C9 C10 106.4(4) . . ?
C12 C9 C10 110.0(4) . . ?
C11 C9 P2 109.7(3) . . ?
C12 C9 P2 110.4(3) . . ?
C10 C9 P2 112.5(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C9 C12 H12A 109.5 . . ?
C9 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C9 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C16 C13 C15 111.1(4) . . ?
C16 C13 C14 106.0(4) . . ?
C15 C13 C14 107.9(5) . . ?
C16 C13 P2 108.9(3) . . ?
C15 C13 P2 109.7(4) . . ?
C14 C13 P2 113.2(4) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C16 H16A 109.5 . . ?
C13 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C13 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C19 C17 P1 112.5(3) . . ?
C19 C17 H17A 109.1 . . ?
P1 C17 H17A 109.1 . . ?
C19 C17 H17B 109.1 . . ?
P1 C17 H17B 109.1 . . ?
H17A C17 H17B 107.8 . . ?
C23 C18 P2 113.1(3) . . ?
C23 C18 H18A 109.0 . . ?
P2 C18 H18A 109.0 . . ?
C23 C18 H18B 109.0 . . ?
P2 C18 H18B 109.0 . . ?
H18A C18 H18B 107.8 . . ?
N1 C19 C20 121.3(4) . . ?
N1 C19 C17 118.3(4) . . ?
C20 C19 C17 120.4(4) . . ?
C19 C20 C21 121.9(4) . . ?
C19 C20 H20 119.1 . . ?
C21 C20 H20 119.1 . . ?
C20 C21 C22 115.7(4) . . ?
C20 C21 C24 122.2(4) . . ?
C22 C21 C24 122.0(4) . . ?
C23 C22 C21 121.4(4) . . ?
C23 C22 H22 119.3 . . ?
C21 C22 H22 119.3 . . ?
C22 C23 N1 122.1(4) . . ?
C22 C23 C18 119.9(4) . . ?
N1 C23 C18 118.0(3) . . ?
C25 C24 C28 107.7(4) . . ?
C25 C24 C21 126.3(4) . . ?
C28 C24 C21 126.0(4) . . ?
C25 C24 Fe1 69.6(3) . . ?
C28 C24 Fe1 69.8(3) . . ?
C21 C24 Fe1 124.7(3) . . ?
C26 C25 C24 107.2(4) . . ?
C26 C25 Fe1 69.9(3) . . ?
C24 C25 Fe1 69.1(3) . . ?
C26 C25 H25 126.4 . . ?
C24 C25 H25 126.4 . . ?
Fe1 C25 H25 126.2 . . ?
C27 C26 C25 109.0(4) . . ?
C27 C26 Fe1 69.8(3) . . ?
C25 C26 Fe1 69.4(3) . . ?
C27 C26 H26 125.5 . . ?
C25 C26 H26 125.5 . . ?
Fe1 C26 H26 126.9 . . ?
C26 C27 C28 108.4(4) . . ?
C26 C27 Fe1 70.0(3) . . ?
C28 C27 Fe1 69.7(3) . . ?
C26 C27 H27 125.8 . . ?
C28 C27 H27 125.8 . . ?
Fe1 C27 H27 126.1 . . ?
C27 C28 C24 107.7(4) . . ?
C27 C28 Fe1 69.7(3) . . ?
C24 C28 Fe1 68.9(3) . . ?
C27 C28 H28 126.2 . . ?
C24 C28 H28 126.2 . . ?
Fe1 C28 H28 126.8 . . ?
C30 C29 C33 105.3(8) . . ?
C30 C29 Fe1 70.3(5) . . ?
C33 C29 Fe1 67.8(4) . . ?
C30 C29 H29 127.4 . . ?
C33 C29 H29 127.4 . . ?
Fe1 C29 H29 126.1 . . ?
C31 C30 C29 111.6(10) . . ?
C31 C30 Fe1 70.8(5) . . ?
C29 C30 Fe1 70.4(5) . . ?
C31 C30 H30 124.2 . . ?
C29 C30 H30 124.2 . . ?
Fe1 C30 H30 126.1 . . ?
C32 C31 C30 109.9(10) . . ?
C32 C31 Fe1 69.9(5) . . ?
C30 C31 Fe1 71.1(5) . . ?
C32 C31 H31 125.0 . . ?
C30 C31 H31 125.0 . . ?
Fe1 C31 H31 125.5 . . ?
C31 C32 C33 109.9(9) . . ?
C31 C32 Fe1 71.9(5) . . ?
C33 C32 Fe1 69.4(5) . . ?
C31 C32 H32 125.1 . . ?
C33 C32 H32 125.1 . . ?
Fe1 C32 H32 125.2 . . ?
C32 C33 C29 103.4(8) . . ?
C32 C33 Fe1 69.0(5) . . ?
C29 C33 Fe1 69.6(5) . . ?
C32 C33 H33 128.3 . . ?
C29 C33 H33 128.3 . . ?
Fe1 C33 H33 124.8 . . ?

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
C1 P1 C17 C19 81.4(4) . . . . ?
C5 P1 C17 C19 -167.1(3) . . . . ?
Mo1 P1 C17 C19 -42.9(3) . . . . ?
C9 P2 C18 C23 -167.8(3) . . . . ?
C13 P2 C18 C23 79.4(4) . . . . ?
Mo1 P2 C18 C23 -43.3(3) . . . . ?
C23 N1 C19 C20 0.1(6) . . . . ?
Mo1 N1 C19 C20 180.0(4) . . . . ?
C23 N1 C19 C17 179.9(4) . . . . ?
Mo1 N1 C19 C17 -0.2(6) . . . . ?
P1 C17 C19 N1 35.9(5) . . . . ?
P1 C17 C19 C20 -144.3(4) . . . . ?
N1 C19 C20 C21 -1.4(7) . . . . ?
C17 C19 C20 C21 178.7(4) . . . . ?
C19 C20 C21 C22 1.8(7) . . . . ?
C19 C20 C21 C24 -177.3(4) . . . . ?
C20 C21 C22 C23 -0.9(7) . . . . ?
C24 C21 C22 C23 178.2(4) . . . . ?
C21 C22 C23 N1 -0.4(7) . . . . ?
C21 C22 C23 C18 178.7(4) . . . . ?
C19 N1 C23 C22 0.8(6) . . . . ?
Mo1 N1 C23 C22 -179.1(3) . . . . ?
C19 N1 C23 C18 -178.3(4) . . . . ?
Mo1 N1 C23 C18 1.9(5) . . . . ?
P2 C18 C23 C22 -144.0(4) . . . . ?
P2 C18 C23 N1 35.0(5) . . . . ?
C20 C21 C24 C25 0.9(8) . . . . ?
C22 C21 C24 C25 -178.1(5) . . . . ?
C20 C21 C24 C28 -177.2(5) . . . . ?
C22 C21 C24 C28 3.7(8) . . . . ?
C20 C21 C24 Fe1 -88.2(5) . . . . ?
C22 C21 C24 Fe1 92.8(5) . . . . ?
C28 C24 C25 C26 -0.1(6) . . . . ?
C21 C24 C25 C26 -178.5(5) . . . . ?
Fe1 C24 C25 C26 -59.7(4) . . . . ?
C28 C24 C25 Fe1 59.6(3) . . . . ?
C21 C24 C25 Fe1 -118.8(5) . . . . ?
C24 C25 C26 C27 0.6(6) . . . . ?
Fe1 C25 C26 C27 -58.7(4) . . . . ?
C24 C25 C26 Fe1 59.2(3) . . . . ?
C25 C26 C27 C28 -0.8(6) . . . . ?
Fe1 C26 C27 C28 -59.3(4) . . . . ?
C25 C26 C27 Fe1 58.4(4) . . . . ?
C26 C27 C28 C24 0.8(6) . . . . ?
Fe1 C27 C28 C24 -58.6(3) . . . . ?
C26 C27 C28 Fe1 59.4(4) . . . . ?
C25 C24 C28 C27 -0.4(6) . . . . ?
C21 C24 C28 C27 178.0(5) . . . . ?
Fe1 C24 C28 C27 59.1(4) . . . . ?
C25 C24 C28 Fe1 -59.6(3) . . . . ?
C21 C24 C28 Fe1 118.8(5) . . . . ?
C33 C29 C30 C31 -0.1(10) . . . . ?
Fe1 C29 C30 C31 59.0(6) . . . . ?
C33 C29 C30 Fe1 -59.1(5) . . . . ?
C29 C30 C31 C32 0.6(11) . . . . ?
Fe1 C30 C31 C32 59.4(7) . . . . ?
C29 C30 C31 Fe1 -58.8(6) . . . . ?
C30 C31 C32 C33 -0.9(11) . . . . ?
Fe1 C31 C32 C33 59.2(6) . . . . ?
C30 C31 C32 Fe1 -60.1(6) . . . . ?
C31 C32 C33 C29 0.8(10) . . . . ?
Fe1 C32 C33 C29 61.6(5) . . . . ?
C31 C32 C33 Fe1 -60.8(6) . . . . ?
C30 C29 C33 C32 -0.4(9) . . . . ?
Fe1 C29 C33 C32 -61.2(5) . . . . ?
C30 C29 C33 Fe1 60.7(6) . . . . ?

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

#==============================================================================
# Additional structures and associated data_? 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_2e
_database_code_depnum_ccdc_archive 'CCDC 1883303'
_audit_update_record             
;
2018-12-05 deposited with the CCDC.
2019-01-21 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C37 H71 I5 Mo2 N2 P3'
_chemical_formula_moiety         'C37 H71 I5 Mo2 N2 P3'
_chemical_formula_weight         1463.31
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'I 1 2/a 1'
_space_group_name_Hall           '-I 2ya'
_space_group_IT_number           15
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'x, -y+1/2, z+1/2'
#------------------------------------------------------------------------------
_cell_length_a                   24.7398(5)
_cell_length_b                   25.2842(5)
_cell_length_c                   25.498(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 118.700(5)
_cell_angle_gamma                90.0000
_cell_volume                     13990.2(19)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    50835
_cell_measurement_theta_min      1.59
_cell_measurement_theta_max      27.50
_cell_measurement_temperature    173
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_exptl_crystal_density_diffrn    2.779
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             11216.00
_exptl_absorpt_coefficient_mu    5.306
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.504
_exptl_absorpt_correction_T_max  0.767

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

_diffrn_ambient_temperature      173
_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            66785
_diffrn_reflns_av_unetI/netI     0.0493
_diffrn_reflns_av_R_equivalents  0.0589
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         1.833
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       32
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_reflns_number_total             15990
_reflns_number_gt                12373
_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          0.0670
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_ref         0.1085
_refine_ls_wR_factor_gt          0.1026
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         15990
_refine_ls_number_parameters     508
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0511P)²+32.1426P] 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         1.41
_refine_diff_density_min         -1.29
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
N N 0.0061 0.0033
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
C C 0.0033 0.0016
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
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 -0.10561(2) 0.49315(2) 0.72040(2) 0.04746(10) Uani 1 1 d . . . . .
I2 I -0.02239(2) 0.62305(2) 0.72626(2) 0.05727(11) Uani 1 1 d . . . . .
I3 I 0.04964(2) 0.41691(2) 0.80526(2) 0.05507(11) Uani 1 1 d . . . . .
I4 I 0.250000 0.67849(2) 1.000000 0.03835(11) Uani 1 2 d S T P . .
I5 I 0.36994(2) 0.78567(2) 1.01733(2) 0.04215(9) Uani 1 1 d . . . . .
Mo1 Mo 0.01674(2) 0.51961(2) 0.76460(2) 0.03523(10) Uani 1 1 d . . . . .
Mo2 Mo 0.250000 0.78715(2) 1.000000 0.02612(11) Uani 1 2 d S T P . .
P1 P 0.03129(6) 0.50184(7) 0.66940(6) 0.0516(4) Uani 1 1 d . . . . .
P2 P 0.05570(5) 0.55016(5) 0.87730(5) 0.0348(3) Uani 1 1 d . . . . .
P3 P 0.20822(5) 0.81022(5) 0.88364(5) 0.0322(2) Uani 1 1 d . . . . .
N1 N 0.11332(17) 0.54210(16) 0.79532(15) 0.0376(9) Uani 1 1 d . . . . .
N2 N 0.250000 0.87338(19) 1.000000 0.0292(11) Uani 1 2 d S T P . .
C1 C 0.1131(2) 0.4841(3) 0.7174(2) 0.0545(15) Uani 1 1 d . . . . .
H1A H 0.115700 0.448222 0.733879 0.065 Uiso 1 1 calc R U . . .
H1B H 0.134313 0.483499 0.692871 0.065 Uiso 1 1 calc R U . . .
C2 C 0.1456(2) 0.5228(2) 0.7683(2) 0.0409(11) Uani 1 1 d . . . . .
C3 C 0.2050(2) 0.5370(2) 0.78619(19) 0.0402(11) Uani 1 1 d . . . . .
H3 H 0.226152 0.521798 0.767114 0.048 Uiso 1 1 calc R U . . .
C4 C 0.2355(2) 0.57381(19) 0.83226(19) 0.0368(10) Uani 1 1 d . . . . .
C5 C 0.2020(2) 0.59320(19) 0.85887(19) 0.0363(10) Uani 1 1 d . . . . .
H5 H 0.220665 0.618216 0.890374 0.044 Uiso 1 1 calc R U . . .
C6 C 0.1424(2) 0.57722(19) 0.84093(18) 0.0359(10) Uani 1 1 d . . . . .
C7 C 0.1079(2) 0.59883(19) 0.8709(2) 0.0365(10) Uani 1 1 d . . . . .
H7A H 0.083409 0.629757 0.847894 0.044 Uiso 1 1 calc R U . . .
H7B H 0.137822 0.611288 0.911366 0.044 Uiso 1 1 calc R U . . .
C8 C 0.2993(2) 0.5918(2) 0.85104(19) 0.0381(11) Uani 1 1 d . . . . .
C9 C 0.3392(2) 0.5613(2) 0.8391(2) 0.0422(11) Uani 1 1 d . . . . .
H9 H 0.325954 0.528374 0.819104 0.051 Uiso 1 1 calc R U . . .
C10 C 0.3982(2) 0.5794(2) 0.8567(2) 0.0523(14) Uani 1 1 d . . . . .
H10 H 0.424824 0.558581 0.847881 0.063 Uiso 1 1 calc R U . . .
C11 C 0.4193(2) 0.6262(2) 0.8862(2) 0.0519(14) Uani 1 1 d . . . . .
H11 H 0.460044 0.637840 0.897780 0.062 Uiso 1 1 calc R U . . .
C12 C 0.3805(2) 0.6564(2) 0.8989(2) 0.0510(13) Uani 1 1 d . . . . .
H12 H 0.394520 0.688981 0.919551 0.061 Uiso 1 1 calc R U . . .
C13 C 0.3210(2) 0.6390(2) 0.8814(2) 0.0399(11) Uani 1 1 d . . . . .
H13 H 0.294726 0.659975 0.890569 0.048 Uiso 1 1 calc R U . . .
C14 C 0.0334(3) 0.5587(3) 0.6215(2) 0.0653(18) Uani 1 1 d . . . . .
C15 C -0.0306(3) 0.5841(3) 0.5859(3) 0.085(2) Uani 1 1 d . . . . .
H15A H -0.056887 0.561179 0.552124 0.102 Uiso 1 1 calc R U . . .
H15B H -0.026567 0.618691 0.570821 0.102 Uiso 1 1 calc R U . . .
H15C H -0.049278 0.588507 0.611909 0.102 Uiso 1 1 calc R U . . .
C16 C 0.0566(3) 0.5431(3) 0.5781(3) 0.086(3) Uani 1 1 d . . . . .
H16A H 0.065752 0.574974 0.562020 0.103 Uiso 1 1 calc R U . . .
H16B H 0.024890 0.522335 0.545284 0.103 Uiso 1 1 calc R U . . .
H16C H 0.094124 0.521762 0.599154 0.103 Uiso 1 1 calc R U . . .
C17 C 0.0792(3) 0.6005(3) 0.6631(2) 0.0629(17) Uani 1 1 d . . . . .
H17A H 0.068783 0.609955 0.694429 0.075 Uiso 1 1 calc R U . . .
H17B H 0.076946 0.632088 0.639844 0.075 Uiso 1 1 calc R U . . .
H17C H 0.121114 0.586060 0.681473 0.075 Uiso 1 1 calc R U . . .
C18 C -0.0013(3) 0.4416(3) 0.6192(3) 0.0670(19) Uani 1 1 d . . . . .
C19 C -0.0626(3) 0.4555(3) 0.5648(2) 0.078(2) Uani 1 1 d . . . . .
H19A H -0.089637 0.472596 0.577897 0.094 Uiso 1 1 calc R U . . .
H19B H -0.082320 0.423118 0.542664 0.094 Uiso 1 1 calc R U . . .
H19C H -0.055362 0.479635 0.538735 0.094 Uiso 1 1 calc R U . . .
C20 C 0.0426(3) 0.4177(3) 0.5989(3) 0.078(2) Uani 1 1 d . . . . .
H20A H 0.050844 0.443796 0.575173 0.094 Uiso 1 1 calc R U . . .
H20B H 0.023616 0.386223 0.574444 0.094 Uiso 1 1 calc R U . . .
H20C H 0.081395 0.407778 0.633990 0.094 Uiso 1 1 calc R U . . .
C21 C -0.0128(3) 0.3980(3) 0.6539(3) 0.0694(19) Uani 1 1 d . . . . .
H21A H -0.034065 0.368384 0.626926 0.083 Uiso 1 1 calc R U . . .
H21B H -0.038371 0.411712 0.670524 0.083 Uiso 1 1 calc R U . . .
H21C H 0.026679 0.385682 0.686413 0.083 Uiso 1 1 calc R U . . .
C22 C 0.0054(2) 0.5903(2) 0.9007(2) 0.0441(12) Uani 1 1 d . . . . .
C23 C -0.0535(3) 0.6071(3) 0.8462(3) 0.074(2) Uani 1 1 d . . . . .
H23A H -0.043768 0.631802 0.822349 0.089 Uiso 1 1 calc R U . . .
H23B H -0.080750 0.624359 0.858914 0.089 Uiso 1 1 calc R U . . .
H23C H -0.074193 0.575863 0.822026 0.089 Uiso 1 1 calc R U . . .
C24 C 0.0380(3) 0.6407(2) 0.9351(3) 0.0619(16) Uani 1 1 d . . . . .
H24A H 0.011847 0.658811 0.948562 0.074 Uiso 1 1 calc R U . . .
H24B H 0.045617 0.664211 0.908759 0.074 Uiso 1 1 calc R U . . .
H24C H 0.077331 0.631239 0.969815 0.074 Uiso 1 1 calc R U . . .
C25 C -0.0150(3) 0.5575(3) 0.9385(3) 0.0689(18) Uani 1 1 d . . . . .
H25A H -0.035717 0.525286 0.916614 0.083 Uiso 1 1 calc R U . . .
H25B H -0.043541 0.578261 0.946662 0.083 Uiso 1 1 calc R U . . .
H25C H 0.021111 0.547817 0.976273 0.083 Uiso 1 1 calc R U . . .
C26 C 0.1122(2) 0.5096(2) 0.9448(2) 0.0452(12) Uani 1 1 d . . . . .
C27 C 0.1650(2) 0.4906(2) 0.9344(2) 0.0467(12) Uani 1 1 d . . . . .
H27A H 0.189229 0.463932 0.964523 0.056 Uiso 1 1 calc R U . . .
H27B H 0.191420 0.520602 0.937654 0.056 Uiso 1 1 calc R U . . .
H27C H 0.148051 0.474974 0.894432 0.056 Uiso 1 1 calc R U . . .
C28 C 0.1426(3) 0.5429(2) 1.0034(2) 0.0574(15) Uani 1 1 d . . . . .
H28A H 0.161732 0.574511 0.997155 0.069 Uiso 1 1 calc R U . . .
H28B H 0.174060 0.521662 1.035804 0.069 Uiso 1 1 calc R U . . .
H28C H 0.111004 0.553566 1.014065 0.069 Uiso 1 1 calc R U . . .
C29 C 0.0805(3) 0.4609(2) 0.9541(2) 0.0532(14) Uani 1 1 d . . . . .
H29A H 0.111446 0.438136 0.985034 0.064 Uiso 1 1 calc R U . . .
H29B H 0.059139 0.441081 0.916515 0.064 Uiso 1 1 calc R U . . .
H29C H 0.050535 0.472390 0.966558 0.064 Uiso 1 1 calc R U . . .
C30 C 0.1728(2) 0.87082(18) 0.89294(18) 0.0330(10) Uani 1 1 d . . . . .
H30A H 0.161357 0.893933 0.857829 0.040 Uiso 1 1 calc R U . . .
H30B H 0.134354 0.861269 0.893752 0.040 Uiso 1 1 calc R U . . .
C31 C 0.21394(19) 0.90158(17) 0.94911(18) 0.0303(9) Uani 1 1 d . . . . .
C32 C 0.2133(2) 0.95574(19) 0.9483(2) 0.0381(10) Uani 1 1 d . . . . .
H32 H 0.187579 0.973733 0.912031 0.046 Uiso 1 1 calc R U . . .
C33 C 0.250000 0.9851(3) 1.000000 0.0379(15) Uani 1 2 d S T P . .
C34 C 0.250000 1.0441(3) 1.000000 0.0480(18) Uani 1 2 d S T P . .
C35 C 0.1998(3) 1.0722(2) 0.9573(3) 0.0628(16) Uani 1 1 d . . . . .
H35 H 0.165148 1.053867 0.927365 0.075 Uiso 1 1 calc R U . . .
C36 C 0.2005(4) 1.1273(2) 0.9585(3) 0.077(2) Uani 1 1 d . . . . .
H36 H 0.165660 1.146248 0.929731 0.092 Uiso 1 1 calc R U . . .
C37 C 0.250000 1.1544(4) 1.000000 0.082(3) Uani 1 2 d S T P . .
H37 H 0.249999 1.191938 0.999998 0.099 Uiso 1 2 calc R U P . .
C38 C 0.1420(2) 0.7735(2) 0.8201(2) 0.0429(12) Uani 1 1 d . . . . .
C39 C 0.1063(2) 0.7424(2) 0.8445(2) 0.0540(15) Uani 1 1 d . . . . .
H39A H 0.078978 0.717012 0.814272 0.065 Uiso 1 1 calc R U . . .
H39B H 0.081586 0.766758 0.854229 0.065 Uiso 1 1 calc R U . . .
H39C H 0.135173 0.723297 0.880620 0.065 Uiso 1 1 calc R U . . .
C40 C 0.0954(3) 0.8101(2) 0.7716(2) 0.0538(14) Uani 1 1 d . . . . .
H40A H 0.076725 0.833428 0.789136 0.065 Uiso 1 1 calc R U . . .
H40B H 0.063223 0.788779 0.739870 0.065 Uiso 1 1 calc R U . . .
H40C H 0.116480 0.831419 0.754835 0.065 Uiso 1 1 calc R U . . .
C41 C 0.1671(3) 0.7333(2) 0.7913(3) 0.0617(16) Uani 1 1 d . . . . .
H41A H 0.198823 0.711274 0.822633 0.074 Uiso 1 1 calc R U . . .
H41B H 0.185093 0.752357 0.769943 0.074 Uiso 1 1 calc R U . . .
H41C H 0.133376 0.710774 0.763216 0.074 Uiso 1 1 calc R U . . .
C42 C 0.2609(2) 0.8361(2) 0.8540(2) 0.0414(11) Uani 1 1 d . . . . .
C43 C 0.2262(3) 0.8592(2) 0.7910(2) 0.0549(14) Uani 1 1 d . . . . .
H43A H 0.204038 0.830810 0.762510 0.066 Uiso 1 1 calc R U . . .
H43B H 0.255584 0.875670 0.780538 0.066 Uiso 1 1 calc R U . . .
H43C H 0.196749 0.885772 0.789616 0.066 Uiso 1 1 calc R U . . .
C44 C 0.3040(3) 0.7926(2) 0.8543(3) 0.0528(13) Uani 1 1 d . . . . .
H44A H 0.323330 0.774905 0.893264 0.063 Uiso 1 1 calc R U . . .
H44B H 0.335970 0.808287 0.846926 0.063 Uiso 1 1 calc R U . . .
H44C H 0.280302 0.766817 0.822878 0.063 Uiso 1 1 calc R U . . .
C45 C 0.2994(2) 0.8816(2) 0.8946(2) 0.0477(12) Uani 1 1 d . . . . .
H45A H 0.273054 0.912641 0.887608 0.057 Uiso 1 1 calc R U . . .
H45B H 0.332698 0.890533 0.885702 0.057 Uiso 1 1 calc R U . . .
H45C H 0.317117 0.870762 0.936571 0.057 Uiso 1 1 calc R U . . .


#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_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, 2008)'
_computing_publication_material  'CrystalStructure 4.3 (Rigaku, 2018)'
_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 2.7576(5) . ?
I2 Mo1 2.7970(6) . ?
I3 Mo1 2.7695(6) . ?
I4 Mo2 2.7473(7) . ?
I5 Mo2 2.7823(3) . ?
Mo1 N1 2.202(4) . ?
Mo1 P1 2.6576(14) . ?
Mo1 P2 2.6689(12) . ?
Mo2 N2 2.180(5) . ?
Mo2 P3 2.6956(12) . ?
Mo2 P3 2.6957(11) 2_557 ?
P1 C1 1.849(6) . ?
P1 C18 1.902(6) . ?
P1 C14 1.903(7) . ?
P2 C7 1.847(4) . ?
P2 C22 1.909(5) . ?
P2 C26 1.913(5) . ?
P3 C30 1.837(5) . ?
P3 C38 1.903(5) . ?
P3 C42 1.910(5) . ?
N1 C6 1.362(6) . ?
N1 C2 1.370(6) . ?
N2 C31 1.370(5) 2_557 ?
N2 C31 1.370(5) . ?
C1 C2 1.512(7) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.363(6) . ?
C3 C4 1.400(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.388(7) . ?
C4 C8 1.484(6) . ?
C5 C6 1.376(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.496(6) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C13 1.383(7) . ?
C8 C9 1.398(7) . ?
C9 C10 1.382(7) . ?
C9 H9 0.9500 . ?
C10 C11 1.365(8) . ?
C10 H10 0.9500 . ?
C11 C12 1.381(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.389(7) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C16 1.524(9) . ?
C14 C17 1.539(8) . ?
C14 C15 1.538(9) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C21 1.523(9) . ?
C18 C19 1.526(9) . ?
C18 C20 1.535(9) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
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 C23 1.514(8) . ?
C22 C25 1.528(8) . ?
C22 C24 1.538(7) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27 1.528(7) . ?
C26 C29 1.539(7) . ?
C26 C28 1.559(7) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.514(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 C32 1.369(6) . ?
C32 C33 1.401(6) . ?
C32 H32 0.9500 . ?
C33 C34 1.492(10) . ?
C34 C35 1.391(7) 2_557 ?
C34 C35 1.391(7) . ?
C35 C36 1.393(8) . ?
C35 H35 0.9500 . ?
C36 C37 1.359(9) . ?
C36 H36 0.9500 . ?
C37 H37 0.9500 . ?
C38 C39 1.522(7) . ?
C38 C40 1.531(7) . ?
C38 C41 1.548(7) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.527(7) . ?
C42 C44 1.529(7) . ?
C42 C45 1.535(7) . ?
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 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 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 P1 76.64(10) . . ?
N1 Mo1 P2 76.89(10) . . ?
P1 Mo1 P2 153.52(4) . . ?
N1 Mo1 I1 177.10(10) . . ?
P1 Mo1 I1 100.91(3) . . ?
P2 Mo1 I1 105.56(3) . . ?
N1 Mo1 I3 92.03(11) . . ?
P1 Mo1 I3 92.24(4) . . ?
P2 Mo1 I3 88.80(3) . . ?
I1 Mo1 I3 89.603(17) . . ?
N1 Mo1 I2 90.99(11) . . ?
P1 Mo1 I2 90.85(4) . . ?
P2 Mo1 I2 89.49(3) . . ?
I1 Mo1 I2 87.493(17) . . ?
I3 Mo1 I2 176.11(2) . . ?
N2 Mo2 P3 77.50(3) . . ?
N2 Mo2 P3 77.50(3) . 2_557 ?
P3 Mo2 P3 155.01(5) . 2_557 ?
N2 Mo2 I4 180.0 . . ?
P3 Mo2 I4 102.50(3) . . ?
P3 Mo2 I4 102.50(3) 2_557 . ?
N2 Mo2 I5 90.770(13) . . ?
P3 Mo2 I5 89.64(3) . . ?
P3 Mo2 I5 90.69(3) 2_557 . ?
I4 Mo2 I5 89.230(13) . . ?
N2 Mo2 I5 90.768(13) . 2_557 ?
P3 Mo2 I5 90.69(3) . 2_557 ?
P3 Mo2 I5 89.64(3) 2_557 2_557 ?
I4 Mo2 I5 89.232(13) . 2_557 ?
I5 Mo2 I5 178.46(3) . 2_557 ?
C1 P1 C18 103.1(3) . . ?
C1 P1 C14 104.4(3) . . ?
C18 P1 C14 107.9(3) . . ?
C1 P1 Mo1 91.26(16) . . ?
C18 P1 Mo1 123.4(2) . . ?
C14 P1 Mo1 121.0(2) . . ?
C7 P2 C22 105.2(2) . . ?
C7 P2 C26 101.4(2) . . ?
C22 P2 C26 107.9(2) . . ?
C7 P2 Mo1 90.20(14) . . ?
C22 P2 Mo1 122.54(16) . . ?
C26 P2 Mo1 122.92(17) . . ?
C30 P3 C38 104.4(2) . . ?
C30 P3 C42 103.0(2) . . ?
C38 P3 C42 107.6(2) . . ?
C30 P3 Mo2 89.59(14) . . ?
C38 P3 Mo2 123.35(16) . . ?
C42 P3 Mo2 122.40(16) . . ?
C6 N1 C2 117.7(4) . . ?
C6 N1 Mo1 120.7(3) . . ?
C2 N1 Mo1 121.6(3) . . ?
C31 N2 C31 117.3(5) 2_557 . ?
C31 N2 Mo2 121.4(3) 2_557 . ?
C31 N2 Mo2 121.4(3) . . ?
C2 C1 P1 111.9(4) . . ?
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 122.3(4) . . ?
C3 C2 C1 120.0(4) . . ?
N1 C2 C1 117.7(4) . . ?
C2 C3 C4 121.0(4) . . ?
C2 C3 H3 119.5 . . ?
C4 C3 H3 119.5 . . ?
C5 C4 C3 116.0(4) . . ?
C5 C4 C8 121.7(4) . . ?
C3 C4 C8 122.3(4) . . ?
C6 C5 C4 121.9(4) . . ?
C6 C5 H5 119.1 . . ?
C4 C5 H5 119.1 . . ?
N1 C6 C5 121.2(4) . . ?
N1 C6 C7 118.4(4) . . ?
C5 C6 C7 120.4(4) . . ?
C6 C7 P2 113.4(3) . . ?
C6 C7 H7A 108.9 . . ?
P2 C7 H7A 108.9 . . ?
C6 C7 H7B 108.9 . . ?
P2 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C13 C8 C9 118.2(4) . . ?
C13 C8 C4 120.9(5) . . ?
C9 C8 C4 121.0(4) . . ?
C10 C9 C8 119.7(5) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C11 C10 C9 122.0(5) . . ?
C11 C10 H10 119.0 . . ?
C9 C10 H10 119.0 . . ?
C10 C11 C12 118.9(5) . . ?
C10 C11 H11 120.6 . . ?
C12 C11 H11 120.6 . . ?
C11 C12 C13 120.0(5) . . ?
C11 C12 H12 120.0 . . ?
C13 C12 H12 120.0 . . ?
C8 C13 C12 121.3(5) . . ?
C8 C13 H13 119.4 . . ?
C12 C13 H13 119.4 . . ?
C16 C14 C17 105.6(5) . . ?
C16 C14 C15 108.6(5) . . ?
C17 C14 C15 109.3(6) . . ?
C16 C14 P1 113.9(6) . . ?
C17 C14 P1 108.4(4) . . ?
C15 C14 P1 110.9(4) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C21 C18 C19 108.3(5) . . ?
C21 C18 C20 105.6(6) . . ?
C19 C18 C20 109.8(5) . . ?
C21 C18 P1 109.1(4) . . ?
C19 C18 P1 110.1(5) . . ?
C20 C18 P1 113.7(4) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 C25 105.4(5) . . ?
C23 C22 C24 107.5(5) . . ?
C25 C22 C24 109.4(5) . . ?
C23 C22 P2 110.3(4) . . ?
C25 C22 P2 111.8(4) . . ?
C24 C22 P2 112.1(4) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27 C26 C29 108.5(5) . . ?
C27 C26 C28 106.1(4) . . ?
C29 C26 C28 109.4(4) . . ?
C27 C26 P2 109.2(3) . . ?
C29 C26 P2 111.2(4) . . ?
C28 C26 P2 112.3(4) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 P3 113.9(3) . . ?
C31 C30 H30A 108.8 . . ?
P3 C30 H30A 108.8 . . ?
C31 C30 H30B 108.8 . . ?
P3 C30 H30B 108.8 . . ?
H30A C30 H30B 107.7 . . ?
N2 C31 C32 122.2(4) . . ?
N2 C31 C30 117.7(4) . . ?
C32 C31 C30 120.1(4) . . ?
C31 C32 C33 121.2(4) . . ?
C31 C32 H32 119.4 . . ?
C33 C32 H32 119.4 . . ?
C32 C33 C32 116.0(6) . 2_557 ?
C32 C33 C34 122.0(3) . . ?
C32 C33 C34 122.0(3) 2_557 . ?
C35 C34 C35 118.6(7) 2_557 . ?
C35 C34 C33 120.7(4) 2_557 . ?
C35 C34 C33 120.7(4) . . ?
C36 C35 C34 119.8(6) . . ?
C36 C35 H35 120.1 . . ?
C34 C35 H35 120.1 . . ?
C37 C36 C35 121.2(7) . . ?
C37 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C36 C37 C36 119.5(9) . 2_557 ?
C36 C37 H37 120.3 . . ?
C36 C37 H37 120.3 2_557 . ?
C39 C38 C40 106.4(5) . . ?
C39 C38 C41 107.4(5) . . ?
C40 C38 C41 109.4(4) . . ?
C39 C38 P3 109.7(3) . . ?
C40 C38 P3 113.5(4) . . ?
C41 C38 P3 110.3(4) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C44 108.5(4) . . ?
C43 C42 C45 106.1(4) . . ?
C44 C42 C45 109.3(4) . . ?
C43 C42 P3 113.6(4) . . ?
C44 C42 P3 111.0(4) . . ?
C45 C42 P3 108.1(3) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 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
C18 P1 C1 C2 -170.0(4) . . . . ?
C14 P1 C1 C2 77.3(4) . . . . ?
Mo1 P1 C1 C2 -45.2(4) . . . . ?
C6 N1 C2 C3 1.0(7) . . . . ?
Mo1 N1 C2 C3 178.9(4) . . . . ?
C6 N1 C2 C1 -179.6(5) . . . . ?
Mo1 N1 C2 C1 -1.6(7) . . . . ?
P1 C1 C2 C3 -142.1(4) . . . . ?
P1 C1 C2 N1 38.4(6) . . . . ?
N1 C2 C3 C4 -2.2(8) . . . . ?
C1 C2 C3 C4 178.4(5) . . . . ?
C2 C3 C4 C5 1.6(7) . . . . ?
C2 C3 C4 C8 -177.3(5) . . . . ?
C3 C4 C5 C6 -0.1(7) . . . . ?
C8 C4 C5 C6 178.9(4) . . . . ?
C2 N1 C6 C5 0.6(7) . . . . ?
Mo1 N1 C6 C5 -177.3(3) . . . . ?
C2 N1 C6 C7 179.8(4) . . . . ?
Mo1 N1 C6 C7 1.9(6) . . . . ?
C4 C5 C6 N1 -1.1(7) . . . . ?
C4 C5 C6 C7 179.7(4) . . . . ?
N1 C6 C7 P2 36.0(5) . . . . ?
C5 C6 C7 P2 -144.8(4) . . . . ?
C22 P2 C7 C6 -168.2(3) . . . . ?
C26 P2 C7 C6 79.4(4) . . . . ?
Mo1 P2 C7 C6 -44.3(3) . . . . ?
C5 C4 C8 C13 -20.2(7) . . . . ?
C3 C4 C8 C13 158.7(5) . . . . ?
C5 C4 C8 C9 159.1(5) . . . . ?
C3 C4 C8 C9 -22.0(7) . . . . ?
C13 C8 C9 C10 -1.4(7) . . . . ?
C4 C8 C9 C10 179.4(4) . . . . ?
C8 C9 C10 C11 0.8(8) . . . . ?
C9 C10 C11 C12 0.0(8) . . . . ?
C10 C11 C12 C13 -0.3(8) . . . . ?
C9 C8 C13 C12 1.1(7) . . . . ?
C4 C8 C13 C12 -179.6(4) . . . . ?
C11 C12 C13 C8 -0.3(8) . . . . ?
C38 P3 C30 C31 168.7(3) . . . . ?
C42 P3 C30 C31 -79.0(4) . . . . ?
Mo2 P3 C30 C31 44.2(3) . . . . ?
C31 N2 C31 C32 -0.1(3) 2_557 . . . ?
Mo2 N2 C31 C32 180.0(3) . . . . ?
C31 N2 C31 C30 -178.6(4) 2_557 . . . ?
Mo2 N2 C31 C30 1.4(4) . . . . ?
P3 C30 C31 N2 -38.5(5) . . . . ?
P3 C30 C31 C32 143.0(4) . . . . ?
N2 C31 C32 C33 0.1(6) . . . . ?
C30 C31 C32 C33 178.6(4) . . . . ?
C31 C32 C33 C32 0.0(3) . . . 2_557 ?
C31 C32 C33 C34 180.0(3) . . . . ?
C32 C33 C34 C35 -156.4(4) . . . 2_557 ?
C32 C33 C34 C35 23.6(4) 2_557 . . 2_557 ?
C32 C33 C34 C35 23.6(4) . . . . ?
C32 C33 C34 C35 -156.4(4) 2_557 . . . ?
C35 C34 C35 C36 -0.7(5) 2_557 . . . ?
C33 C34 C35 C36 179.3(5) . . . . ?
C34 C35 C36 C37 1.4(10) . . . . ?
C35 C36 C37 C36 -0.7(5) . . . 2_557 ?


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






