# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_global
_database_code_depnum_ccdc_archive 'CCDC 1838374'
_audit_update_record             
;
2018-07-04 deposited with the CCDC.
2018-07-05 downloaded from the CCDC.
;

#------------------ AUDIT DETAILS -------------------------------------------#

_audit_creation_date             2018-06-27
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C24 H54 Li N2 O2 P3'
_chemical_formula_sum            'C24 H54 Li N2 O2 P3'
_chemical_formula_weight         502.54

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.1291(5)
_cell_length_b                   17.0931(6)
_cell_length_c                   19.4531(10)
_cell_angle_alpha                90
_cell_angle_beta                 95.954(4)
_cell_angle_gamma                90
_cell_volume                     3019.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    9685
_cell_measurement_theta_min      3.18
_cell_measurement_theta_max      25.00
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_crystal_density_diffrn    1.106
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1104

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.218
_exptl_absorpt_correction_type   none
_shelx_estimated_absorpt_T_min   0.962
_shelx_estimated_absorpt_T_max   0.968

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_standards_number         0
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_monochromator  'parabolic x-ray mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_measurement_method       'rotation method'
_diffrn_measurement_details      
; 138 frames, detector distance = 100 mm
;
_diffrn_reflns_av_R_equivalents  0.0403
_diffrn_reflns_av_unetI/netI     0.043
_diffrn_reflns_number            15290
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         3.148
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.983
_reflns_Friedel_coverage         0
_reflns_number_total             7163
_reflns_number_gt                5403
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0643P)²+1.5523P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         7163
_refine_ls_number_parameters     289
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.07
_refine_ls_R_factor_gt           0.0479
_refine_ls_wR_factor_ref         0.1362
_refine_ls_wR_factor_gt          0.1176
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_restrained_S_all      1.065
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.296
_refine_diff_density_min         -0.44
_refine_diff_density_rms         0.07

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.006 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
P2 P 0.13595(5) 0.60119(3) 0.83162(3) 0.02635(12) Uani 1 1 d . . . . .
P1 P 0.16371(6) 0.55443(3) 0.72985(3) 0.03075(13) Uani 1 1 d . . . . .
P3 P 0.09958(5) 0.66499(3) 0.68064(3) 0.02708(12) Uani 1 1 d . . . . .
Li32 Li 0.1468(4) 0.7416(2) 0.78993(18) 0.0321(7) Uani 1 1 d . . . . .
O1 O 0.00916(16) 0.82067(8) 0.81223(8) 0.0367(3) Uani 1 1 d . . . . .
O2 O 0.33274(15) 0.79314(9) 0.79553(8) 0.0355(3) Uani 1 1 d . . . . .
C1 C -0.0471(2) 0.56422(12) 0.85792(11) 0.0327(4) Uani 1 1 d . . . . .
C2 C -0.1619(2) 0.59864(15) 0.80355(13) 0.0441(5) Uani 1 1 d . . . . .
H2A H -0.151053 0.655659 0.802545 0.066 Uiso 1 1 calc R U . . .
H2B H -0.147508 0.577043 0.758072 0.066 Uiso 1 1 calc R U . . .
H2C H -0.260826 0.585315 0.815144 0.066 Uiso 1 1 calc R U . . .
C3 C -0.0666(3) 0.47599(14) 0.85832(15) 0.0480(6) Uani 1 1 d . . . . .
H3A H 0.006305 0.452835 0.892969 0.072 Uiso 1 1 calc R U . . .
H3B H -0.165912 0.463233 0.86966 0.072 Uiso 1 1 calc R U . . .
H3C H -0.052594 0.454962 0.812587 0.072 Uiso 1 1 calc R U . . .
C4 C -0.0772(3) 0.59794(16) 0.92800(13) 0.0462(6) Uani 1 1 d . . . . .
H4A H -0.064568 0.654869 0.927525 0.069 Uiso 1 1 calc R U . . .
H4B H -0.178279 0.58537 0.936871 0.069 Uiso 1 1 calc R U . . .
H4C H -0.008022 0.57518 0.964455 0.069 Uiso 1 1 calc R U . . .
C5 C 0.2936(2) 0.55488(12) 0.88877(11) 0.0326(4) Uani 1 1 d . . . . .
C6 C 0.3055(3) 0.46632(15) 0.88161(14) 0.0502(6) Uani 1 1 d . . . . .
H6A H 0.310896 0.452803 0.83298 0.075 Uiso 1 1 calc R U . . .
H6B H 0.394443 0.447775 0.909349 0.075 Uiso 1 1 calc R U . . .
H6C H 0.218701 0.441478 0.897896 0.075 Uiso 1 1 calc R U . . .
C7 C 0.2854(3) 0.57448(17) 0.96454(12) 0.0501(6) Uani 1 1 d . . . . .
H7A H 0.196463 0.551065 0.980002 0.075 Uiso 1 1 calc R U . . .
H7B H 0.372476 0.553608 0.99222 0.075 Uiso 1 1 calc R U . . .
H7C H 0.281923 0.631397 0.970224 0.075 Uiso 1 1 calc R U . . .
C8 C 0.4329(3) 0.59210(18) 0.86644(15) 0.0546(7) Uani 1 1 d . . . . .
H8A H 0.440402 0.580173 0.817655 0.082 Uiso 1 1 calc R U . . .
H8B H 0.428612 0.648917 0.872657 0.082 Uiso 1 1 calc R U . . .
H8C H 0.519165 0.571128 0.894654 0.082 Uiso 1 1 calc R U . . .
C9 C 0.2216(2) 0.75561(12) 0.58846(11) 0.0366(5) Uani 1 1 d . . . . .
H9A H 0.325513 0.770687 0.585627 0.044 Uiso 1 1 calc R U . . .
H9B H 0.179448 0.793423 0.619555 0.044 Uiso 1 1 calc R U . . .
C10 C 0.1391(3) 0.76334(15) 0.51718(12) 0.0450(5) Uani 1 1 d . . . . .
H10A H 0.147192 0.817224 0.50078 0.067 Uiso 1 1 calc R U . . .
H10B H 0.18162 0.727504 0.485295 0.067 Uiso 1 1 calc R U . . .
H10C H 0.03516 0.750301 0.519315 0.067 Uiso 1 1 calc R U . . .
C11 C 0.2735(2) 0.61442(12) 0.57958(11) 0.0350(4) Uani 1 1 d . . . . .
H11A H 0.214035 0.61187 0.534097 0.042 Uiso 1 1 calc R U . . .
H11B H 0.261288 0.564218 0.603719 0.042 Uiso 1 1 calc R U . . .
C12 C 0.4344(3) 0.62502(16) 0.56860(14) 0.0493(6) Uani 1 1 d . . . . .
H12A H 0.466539 0.581213 0.541318 0.074 Uiso 1 1 calc R U . . .
H12B H 0.446747 0.674158 0.543896 0.074 Uiso 1 1 calc R U . . .
H12C H 0.493986 0.62652 0.613497 0.074 Uiso 1 1 calc R U . . .
C13 C -0.1233(3) 0.58283(13) 0.60292(12) 0.0408(5) Uani 1 1 d . . . . .
H13A H -0.214664 0.566472 0.622207 0.049 Uiso 1 1 calc R U . . .
H13B H -0.048119 0.542011 0.615132 0.049 Uiso 1 1 calc R U . . .
C14 C -0.1533(3) 0.58606(15) 0.52556(13) 0.0471(6) Uani 1 1 d . . . . .
H14A H -0.186766 0.534627 0.508042 0.071 Uiso 1 1 calc R U . . .
H14B H -0.229921 0.625081 0.512632 0.071 Uiso 1 1 calc R U . . .
H14C H -0.062977 0.600561 0.505539 0.071 Uiso 1 1 calc R U . . .
C15 C -0.1864(2) 0.70943(14) 0.65406(12) 0.0396(5) Uani 1 1 d . . . . .
H15A H -0.149527 0.737214 0.697061 0.047 Uiso 1 1 calc R U . . .
H15B H -0.273237 0.678372 0.664052 0.047 Uiso 1 1 calc R U . . .
C16 C -0.2358(3) 0.76972(15) 0.59948(14) 0.0533(6) Uani 1 1 d . . . . .
H16A H -0.312165 0.802951 0.616105 0.08 Uiso 1 1 calc R U . . .
H16B H -0.151557 0.802101 0.590049 0.08 Uiso 1 1 calc R U . . .
H16C H -0.27556 0.743119 0.556962 0.08 Uiso 1 1 calc R U . . .
C17 C -0.0284(2) 0.83847(13) 0.88040(12) 0.0366(5) Uani 1 1 d . . . . .
H17A H 0.047129 0.817677 0.915895 0.044 Uiso 1 1 calc R U . . .
H17B H -0.124964 0.81534 0.887837 0.044 Uiso 1 1 calc R U . . .
C18 C -0.0349(3) 0.92683(14) 0.88422(13) 0.0452(5) Uani 1 1 d . . . . .
H18A H -0.109858 0.944194 0.914208 0.054 Uiso 1 1 calc R U . . .
H18B H 0.061956 0.948962 0.901961 0.054 Uiso 1 1 calc R U . . .
C19 C -0.0770(3) 0.95046(13) 0.80991(13) 0.0432(5) Uani 1 1 d . . . . .
H19A H -0.18478 0.947166 0.797638 0.052 Uiso 1 1 calc R U . . .
H19B H -0.043369 1.004226 0.800971 0.052 Uiso 1 1 calc R U . . .
C20 C 0.0030(3) 0.89109(13) 0.77096(13) 0.0404(5) Uani 1 1 d . . . . .
H20A H -0.050558 0.881368 0.724855 0.049 Uiso 1 1 calc R U . . .
H20B H 0.103529 0.909617 0.764783 0.049 Uiso 1 1 calc R U . . .
C21 C 0.3886(2) 0.83901(13) 0.85494(12) 0.0365(5) Uani 1 1 d . . . . .
H21A H 0.38819 0.807884 0.897841 0.044 Uiso 1 1 calc R U . . .
H21B H 0.327371 0.886273 0.858965 0.044 Uiso 1 1 calc R U . . .
C22 C 0.5443(2) 0.86160(12) 0.84314(12) 0.0351(4) Uani 1 1 d . . . . .
H22A H 0.608384 0.865121 0.887318 0.042 Uiso 1 1 calc R U . . .
H22B H 0.546552 0.912135 0.818401 0.042 Uiso 1 1 calc R U . . .
C23 C 0.5906(2) 0.79429(13) 0.79886(13) 0.0402(5) Uani 1 1 d . . . . .
H23A H 0.671158 0.810018 0.77139 0.048 Uiso 1 1 calc R U . . .
H23B H 0.622157 0.748185 0.827443 0.048 Uiso 1 1 calc R U . . .
C24 C 0.4491(2) 0.77801(15) 0.75283(12) 0.0422(5) Uani 1 1 d . . . . .
H24A H 0.440606 0.812901 0.711985 0.051 Uiso 1 1 calc R U . . .
H24B H 0.446062 0.722997 0.736825 0.051 Uiso 1 1 calc R U . . .
N1 N 0.21934(19) 0.67780(10) 0.61987(9) 0.0325(4) Uani 1 1 d . . . . .
N2 N -0.07244(18) 0.65581(10) 0.63607(10) 0.0335(4) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   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
P2 C5 1.898(2) . ?
P2 C1 1.906(2) . ?
P2 P1 2.1740(7) . ?
P2 Li32 2.538(3) . ?
P1 P3 2.1713(7) . ?
P3 N1 1.7055(18) . ?
P3 N2 1.7204(17) . ?
P3 Li32 2.496(3) . ?
Li32 O2 1.906(4) . ?
Li32 O1 1.926(4) . ?
O1 C17 1.436(3) . ?
O1 C20 1.445(3) . ?
O2 C24 1.438(3) . ?
O2 C21 1.445(2) . ?
C1 C3 1.519(3) . ?
C1 C2 1.527(3) . ?
C1 C4 1.531(3) . ?
C2 H2A 0.98 . ?
C2 H2B 0.98 . ?
C2 H2C 0.98 . ?
C3 H3A 0.98 . ?
C3 H3B 0.98 . ?
C3 H3C 0.98 . ?
C4 H4A 0.98 . ?
C4 H4B 0.98 . ?
C4 H4C 0.98 . ?
C5 C7 1.521(3) . ?
C5 C8 1.524(3) . ?
C5 C6 1.525(3) . ?
C6 H6A 0.98 . ?
C6 H6B 0.98 . ?
C6 H6C 0.98 . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 N1 1.465(3) . ?
C9 C10 1.513(3) . ?
C9 H9A 0.99 . ?
C9 H9B 0.99 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
C11 N1 1.454(3) . ?
C11 C12 1.517(3) . ?
C11 H11A 0.99 . ?
C11 H11B 0.99 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 N2 1.458(3) . ?
C13 C14 1.503(3) . ?
C13 H13A 0.99 . ?
C13 H13B 0.99 . ?
C14 H14A 0.98 . ?
C14 H14B 0.98 . ?
C14 H14C 0.98 . ?
C15 N2 1.456(3) . ?
C15 C16 1.514(3) . ?
C15 H15A 0.99 . ?
C15 H15B 0.99 . ?
C16 H16A 0.98 . ?
C16 H16B 0.98 . ?
C16 H16C 0.98 . ?
C17 C18 1.514(3) . ?
C17 H17A 0.99 . ?
C17 H17B 0.99 . ?
C18 C19 1.512(4) . ?
C18 H18A 0.99 . ?
C18 H18B 0.99 . ?
C19 C20 1.500(3) . ?
C19 H19A 0.99 . ?
C19 H19B 0.99 . ?
C20 H20A 0.99 . ?
C20 H20B 0.99 . ?
C21 C22 1.514(3) . ?
C21 H21A 0.99 . ?
C21 H21B 0.99 . ?
C22 C23 1.523(3) . ?
C22 H22A 0.99 . ?
C22 H22B 0.99 . ?
C23 C24 1.519(3) . ?
C23 H23A 0.99 . ?
C23 H23B 0.99 . ?
C24 H24A 0.99 . ?
C24 H24B 0.99 . ?

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
C5 P2 C1 109.73(9) . . ?
C5 P2 P1 103.12(7) . . ?
C1 P2 P1 108.11(7) . . ?
C5 P2 Li32 121.94(10) . . ?
C1 P2 Li32 117.63(10) . . ?
P1 P2 Li32 92.55(8) . . ?
P3 P1 P2 91.72(3) . . ?
N1 P3 N2 106.24(9) . . ?
N1 P3 P1 104.74(6) . . ?
N2 P3 P1 109.45(6) . . ?
N1 P3 Li32 117.16(10) . . ?
N2 P3 Li32 123.03(10) . . ?
P1 P3 Li32 93.78(8) . . ?
O2 Li32 O1 105.10(17) . . ?
O2 Li32 P3 111.44(16) . . ?
O1 Li32 P3 120.06(16) . . ?
O2 Li32 P2 118.90(16) . . ?
O1 Li32 P2 122.93(16) . . ?
P3 Li32 P2 76.55(10) . . ?
C17 O1 C20 109.71(16) . . ?
C17 O1 Li32 125.50(17) . . ?
C20 O1 Li32 116.65(17) . . ?
C24 O2 C21 109.82(15) . . ?
C24 O2 Li32 126.20(16) . . ?
C21 O2 Li32 122.34(16) . . ?
C3 C1 C2 108.3(2) . . ?
C3 C1 C4 109.73(19) . . ?
C2 C1 C4 107.35(19) . . ?
C3 C1 P2 115.89(15) . . ?
C2 C1 P2 104.13(14) . . ?
C4 C1 P2 110.94(15) . . ?
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 . . ?
C7 C5 C8 108.1(2) . . ?
C7 C5 C6 108.6(2) . . ?
C8 C5 C6 108.6(2) . . ?
C7 C5 P2 111.40(15) . . ?
C8 C5 P2 105.27(15) . . ?
C6 C5 P2 114.65(15) . . ?
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 . . ?
N1 C9 C10 115.74(18) . . ?
N1 C9 H9A 108.3 . . ?
C10 C9 H9A 108.3 . . ?
N1 C9 H9B 108.3 . . ?
C10 C9 H9B 108.3 . . ?
H9A C9 H9B 107.4 . . ?
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 . . ?
N1 C11 C12 112.06(18) . . ?
N1 C11 H11A 109.2 . . ?
C12 C11 H11A 109.2 . . ?
N1 C11 H11B 109.2 . . ?
C12 C11 H11B 109.2 . . ?
H11A C11 H11B 107.9 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 C14 115.37(19) . . ?
N2 C13 H13A 108.4 . . ?
C14 C13 H13A 108.4 . . ?
N2 C13 H13B 108.4 . . ?
C14 C13 H13B 108.4 . . ?
H13A C13 H13B 107.5 . . ?
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 . . ?
N2 C15 C16 115.3(2) . . ?
N2 C15 H15A 108.4 . . ?
C16 C15 H15A 108.4 . . ?
N2 C15 H15B 108.4 . . ?
C16 C15 H15B 108.4 . . ?
H15A C15 H15B 107.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
O1 C17 C18 105.71(18) . . ?
O1 C17 H17A 110.6 . . ?
C18 C17 H17A 110.6 . . ?
O1 C17 H17B 110.6 . . ?
C18 C17 H17B 110.6 . . ?
H17A C17 H17B 108.7 . . ?
C19 C18 C17 103.12(19) . . ?
C19 C18 H18A 111.1 . . ?
C17 C18 H18A 111.1 . . ?
C19 C18 H18B 111.1 . . ?
C17 C18 H18B 111.1 . . ?
H18A C18 H18B 109.1 . . ?
C20 C19 C18 102.32(19) . . ?
C20 C19 H19A 111.3 . . ?
C18 C19 H19A 111.3 . . ?
C20 C19 H19B 111.3 . . ?
C18 C19 H19B 111.3 . . ?
H19A C19 H19B 109.2 . . ?
O1 C20 C19 106.01(18) . . ?
O1 C20 H20A 110.5 . . ?
C19 C20 H20A 110.5 . . ?
O1 C20 H20B 110.5 . . ?
C19 C20 H20B 110.5 . . ?
H20A C20 H20B 108.7 . . ?
O2 C21 C22 106.02(17) . . ?
O2 C21 H21A 110.5 . . ?
C22 C21 H21A 110.5 . . ?
O2 C21 H21B 110.5 . . ?
C22 C21 H21B 110.5 . . ?
H21A C21 H21B 108.7 . . ?
C21 C22 C23 102.31(16) . . ?
C21 C22 H22A 111.3 . . ?
C23 C22 H22A 111.3 . . ?
C21 C22 H22B 111.3 . . ?
C23 C22 H22B 111.3 . . ?
H22A C22 H22B 109.2 . . ?
C24 C23 C22 101.71(17) . . ?
C24 C23 H23A 111.4 . . ?
C22 C23 H23A 111.4 . . ?
C24 C23 H23B 111.4 . . ?
C22 C23 H23B 111.4 . . ?
H23A C23 H23B 109.3 . . ?
O2 C24 C23 105.09(18) . . ?
O2 C24 H24A 110.7 . . ?
C23 C24 H24A 110.7 . . ?
O2 C24 H24B 110.7 . . ?
C23 C24 H24B 110.7 . . ?
H24A C24 H24B 108.8 . . ?
C11 N1 C9 115.56(17) . . ?
C11 N1 P3 123.81(14) . . ?
C9 N1 P3 116.33(14) . . ?
C15 N2 C13 116.26(18) . . ?
C15 N2 P3 117.32(14) . . ?
C13 N2 P3 122.21(15) . . ?

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 P2 C5 C7 -59.62(19) . . . . ?
P1 P2 C5 C7 -174.62(16) . . . . ?
Li32 P2 C5 C7 83.9(2) . . . . ?
C1 P2 C5 C8 -176.56(16) . . . . ?
P1 P2 C5 C8 68.44(17) . . . . ?
Li32 P2 C5 C8 -33.0(2) . . . . ?
C1 P2 C5 C6 64.15(19) . . . . ?
P1 P2 C5 C6 -50.85(18) . . . . ?
Li32 P2 C5 C6 -152.34(18) . . . . ?
C20 O1 C17 C18 -9.1(2) . . . . ?
Li32 O1 C17 C18 138.16(19) . . . . ?
O1 C17 C18 C19 28.2(2) . . . . ?
C17 C18 C19 C20 -35.8(2) . . . . ?
C17 O1 C20 C19 -14.1(2) . . . . ?
Li32 O1 C20 C19 -164.50(18) . . . . ?
C18 C19 C20 O1 31.1(2) . . . . ?
C24 O2 C21 C22 7.2(2) . . . . ?
Li32 O2 C21 C22 173.44(18) . . . . ?
O2 C21 C22 C23 -28.5(2) . . . . ?
C21 C22 C23 C24 37.9(2) . . . . ?
C21 O2 C24 C23 17.3(2) . . . . ?
Li32 O2 C24 C23 -148.2(2) . . . . ?
C22 C23 C24 O2 -34.4(2) . . . . ?
C12 C11 N1 C9 62.6(2) . . . . ?
C12 C11 N1 P3 -141.62(17) . . . . ?
C10 C9 N1 C11 56.2(3) . . . . ?
C10 C9 N1 P3 -101.4(2) . . . . ?
N2 P3 N1 C11 -79.06(18) . . . . ?
P1 P3 N1 C11 36.75(18) . . . . ?
Li32 P3 N1 C11 138.97(17) . . . . ?
N2 P3 N1 C9 76.57(16) . . . . ?
P1 P3 N1 C9 -167.62(13) . . . . ?
Li32 P3 N1 C9 -65.40(18) . . . . ?
C16 C15 N2 C13 -91.8(2) . . . . ?
C16 C15 N2 P3 110.8(2) . . . . ?
C14 C13 N2 C15 87.7(3) . . . . ?
C14 C13 N2 P3 -116.0(2) . . . . ?
N1 P3 N2 C15 -124.47(16) . . . . ?
P1 P3 N2 C15 122.95(14) . . . . ?
Li32 P3 N2 C15 14.7(2) . . . . ?
N1 P3 N2 C13 79.48(18) . . . . ?
P1 P3 N2 C13 -33.10(19) . . . . ?
Li32 P3 N2 C13 -141.35(18) . . . . ?



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

data_global_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1838378'
_audit_update_record             
;
2018-07-04 deposited with the CCDC.
2018-07-05 downloaded from the CCDC.
;

#------------------ AUDIT DETAILS -------------------------------------------#

_audit_creation_date             2018-07-03
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C36 H62 Cl N2 P3 W'
_chemical_formula_sum            'C36 H62 Cl N2 P3 W'
_chemical_formula_weight         835.08
_chemical_absolute_configuration unk

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_Int_Tables_number      4
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.5090(5)
_cell_length_b                   20.8420(9)
_cell_length_c                   18.5788(8)
_cell_angle_alpha                90
_cell_angle_beta                 98.817(4)
_cell_angle_gamma                90
_cell_volume                     4021.2(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    32441
_cell_measurement_theta_min      2.60
_cell_measurement_theta_max      66.87
_cell_measurement_wavelength     1.54186

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_exptl_crystal_density_diffrn    1.379
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1712

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    7.242
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.1742
_exptl_absorpt_correction_T_max  0.3868
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-15 -1 1 0.1250
-7 -22 16 0.1090
1 20 -15 0.0920
6 -18 13 0.0920
11 8 -6 0.1780
0 -9 -13 0.0770
-1 10 11 0.1760

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     1.54186
_diffrn_radiation_type           CuK\a
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   'GeniX Cu, 0.05 x 0.05 mm2 microfocus'
_diffrn_source_voltage           50
_diffrn_source_current           0.600
_diffrn_source_power             0.030
_diffrn_radiation_monochromator  'parabolic x-ray mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_measurement_method       'rotation method'
_diffrn_measurement_details      
; 915 frames, detector distance = 45 mm
;
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_number            13463
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         3.208
_diffrn_reflns_theta_max         66.988
_diffrn_reflns_theta_full        66.988
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.99
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.99
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_reflns_Friedel_fraction_full    0.992
_reflns_Friedel_fraction_max     0.992
_reflns_Friedel_coverage         0.943
_reflns_number_total             13463
_reflns_number_gt                12932
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis,2007)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_primary     'iterative - e.g. charge flipping method'
_atom_sites_solution_secondary   'iterative - e.g. charge flipping method'
_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_special_details          
;
 Refined as a 2-component perfect twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1225P)²+57.3347P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         13463
_refine_ls_number_parameters     565
_refine_ls_number_restraints     1
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0862
_refine_ls_R_factor_gt           0.0764
_refine_ls_wR_factor_ref         0.2261
_refine_ls_wR_factor_gt          0.1955
_refine_ls_goodness_of_fit_ref   1.179
_refine_ls_restrained_S_all      1.179
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 5754 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.261(8)
_refine_diff_density_max         1.908
_refine_diff_density_min         -3.964
_refine_diff_density_rms         0.296

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.951(2) 0.7808(11) 0.5807(10) 0.0342(19) Uani 1 1 d . . . . .
C2 C 1.086(2) 0.7750(11) 0.5933(10) 0.0342(19) Uani 1 1 d . . . . .
C3 C 1.147(2) 0.7592(11) 0.6628(10) 0.0342(19) Uani 1 1 d . . . . .
H3 H 1.238143 0.758318 0.673511 0.041 Uiso 1 1 calc R U . . .
C4 C 1.071(2) 0.7444(11) 0.7179(11) 0.0342(19) Uani 1 1 d . . . . .
H4 H 1.111068 0.731317 0.764911 0.041 Uiso 1 1 calc R U . . .
C5 C 0.940(2) 0.7493(11) 0.7023(11) 0.0342(19) Uani 1 1 d . . . . .
H5 H 0.89045 0.740973 0.74014 0.041 Uiso 1 1 calc R U . . .
C6 C 0.876(2) 0.7655(11) 0.6346(11) 0.0342(19) Uani 1 1 d . . . . .
C7 C 1.167(2) 0.7872(11) 0.5338(13) 0.038(5) Uani 1 1 d . . . . .
H7 H 1.127301 0.824311 0.504471 0.046 Uiso 1 1 calc R U . . .
C8 C 1.157(2) 0.7290(11) 0.4827(14) 0.043(5) Uani 1 1 d . . . . .
H8A H 1.066352 0.718823 0.466326 0.064 Uiso 1 1 calc R U . . .
H8B H 1.199164 0.738951 0.440441 0.064 Uiso 1 1 calc R U . . .
H8C H 1.199868 0.692101 0.508746 0.064 Uiso 1 1 calc R U . . .
C9 C 1.304(2) 0.8044(14) 0.5601(15) 0.049(6) Uani 1 1 d . . . . .
H9A H 1.34883 0.811339 0.518209 0.074 Uiso 1 1 calc R U . . .
H9B H 1.307329 0.843686 0.589208 0.074 Uiso 1 1 calc R U . . .
H9C H 1.345768 0.769362 0.590049 0.074 Uiso 1 1 calc R U . . .
C10 C 0.733(2) 0.7681(9) 0.6188(10) 0.029(4) Uani 1 1 d . . . . .
H10 H 0.707886 0.781822 0.567 0.034 Uiso 1 1 calc R U . . .
C11 C 0.674(3) 0.8177(12) 0.6681(12) 0.044(6) Uani 1 1 d . . . . .
H11A H 0.579978 0.817637 0.655685 0.066 Uiso 1 1 calc R U . . .
H11B H 0.698489 0.805864 0.719412 0.066 Uiso 1 1 calc R U . . .
H11C H 0.707013 0.860696 0.66004 0.066 Uiso 1 1 calc R U . . .
C12 C 0.673(3) 0.7023(13) 0.6274(16) 0.059(8) Uani 1 1 d . . . . .
H12A H 0.578937 0.705628 0.616619 0.088 Uiso 1 1 calc R U . . .
H12B H 0.703454 0.671965 0.593511 0.088 Uiso 1 1 calc R U . . .
H12C H 0.69815 0.687129 0.67744 0.088 Uiso 1 1 calc R U . . .
C13 C 0.947(2) 0.9872(9) 0.4562(11) 0.0283(16) Uani 1 1 d . . . . .
C14 C 0.928(2) 1.0334(9) 0.4011(11) 0.0283(16) Uani 1 1 d . . . . .
C15 C 0.9873(19) 1.0949(8) 0.4156(11) 0.0283(16) Uani 1 1 d . . . . .
H15 H 0.976292 1.127384 0.379335 0.034 Uiso 1 1 calc R U . . .
C16 C 1.0606(19) 1.1066(9) 0.4824(10) 0.0283(16) Uani 1 1 d . . . . .
H16 H 1.099785 1.147443 0.491416 0.034 Uiso 1 1 calc R U . . .
C17 C 1.0786(19) 1.0612(8) 0.5362(11) 0.0283(16) Uani 1 1 d . . . . .
H17 H 1.128853 1.071659 0.581659 0.034 Uiso 1 1 calc R U . . .
C18 C 1.024(2) 0.9991(9) 0.5259(11) 0.0283(16) Uani 1 1 d . . . . .
C19 C 0.856(2) 1.0162(9) 0.3275(10) 0.027(3) Uani 1 1 d . . . . .
H19 H 0.78665 0.985398 0.3351 0.032 Uiso 1 1 calc R U . . .
C20 C 0.945(3) 0.9821(12) 0.2828(12) 0.041(3) Uani 1 1 d . . . . .
H20A H 0.897525 0.971132 0.23485 0.062 Uiso 1 1 calc R U . . .
H20B H 1.017417 1.010406 0.276671 0.062 Uiso 1 1 calc R U . . .
H20C H 0.978481 0.942832 0.30793 0.062 Uiso 1 1 calc R U . . .
C21 C 0.792(2) 1.0743(12) 0.2853(11) 0.041(3) Uani 1 1 d . . . . .
H21A H 0.746717 1.059976 0.237909 0.062 Uiso 1 1 calc R U . . .
H21B H 0.729869 1.093817 0.313193 0.062 Uiso 1 1 calc R U . . .
H21C H 0.857572 1.10588 0.277991 0.062 Uiso 1 1 calc R U . . .
C22 C 1.042(2) 0.9498(9) 0.5864(10) 0.027(3) Uani 1 1 d . . . . .
H22 H 1.045859 0.906977 0.562498 0.032 Uiso 1 1 calc R U . . .
C23 C 0.924(2) 0.9486(12) 0.6232(12) 0.041(3) Uani 1 1 d . . . . .
H23A H 0.847358 0.943793 0.586508 0.062 Uiso 1 1 calc R U . . .
H23B H 0.930153 0.9124 0.657229 0.062 Uiso 1 1 calc R U . . .
H23C H 0.918937 0.988772 0.649923 0.062 Uiso 1 1 calc R U . . .
C24 C 1.163(2) 0.9569(12) 0.6383(12) 0.041(3) Uani 1 1 d . . . . .
H24A H 1.236389 0.957387 0.611275 0.062 Uiso 1 1 calc R U . . .
H24B H 1.161211 0.997229 0.665223 0.062 Uiso 1 1 calc R U . . .
H24C H 1.172427 0.920857 0.672528 0.062 Uiso 1 1 calc R U . . .
C25 C 0.582(2) 0.7191(12) 0.3593(12) 0.039(5) Uani 1 1 d . . . . .
H25 H 0.571083 0.700534 0.309074 0.047 Uiso 1 1 calc R U . . .
C26 C 0.447(2) 0.7172(13) 0.3860(14) 0.049(3) Uani 1 1 d . . . . .
H26A H 0.386025 0.744499 0.354466 0.073 Uiso 1 1 calc R U . . .
H26B H 0.414729 0.672977 0.383873 0.073 Uiso 1 1 calc R U . . .
H26C H 0.455707 0.732868 0.436221 0.073 Uiso 1 1 calc R U . . .
C27 C 0.674(3) 0.6771(13) 0.4081(14) 0.049(3) Uani 1 1 d . . . . .
H27A H 0.758171 0.677936 0.391907 0.073 Uiso 1 1 calc R U . . .
H27B H 0.681938 0.692872 0.458257 0.073 Uiso 1 1 calc R U . . .
H27C H 0.64096 0.632981 0.40591 0.073 Uiso 1 1 calc R U . . .
C28 C 0.602(3) 0.8247(12) 0.2539(15) 0.047(6) Uani 1 1 d . . . . .
H28 H 0.653956 0.7938 0.229141 0.057 Uiso 1 1 calc R U . . .
C29 C 0.469(2) 0.8111(13) 0.2221(14) 0.049(3) Uani 1 1 d . . . . .
H29A H 0.445924 0.767787 0.236167 0.073 Uiso 1 1 calc R U . . .
H29B H 0.411846 0.842433 0.239904 0.073 Uiso 1 1 calc R U . . .
H29C H 0.460314 0.81379 0.168918 0.073 Uiso 1 1 calc R U . . .
C30 C 0.654(3) 0.8894(13) 0.2378(14) 0.049(3) Uani 1 1 d . . . . .
H30A H 0.743551 0.893082 0.261847 0.073 Uiso 1 1 calc R U . . .
H30B H 0.650562 0.894343 0.185111 0.073 Uiso 1 1 calc R U . . .
H30C H 0.602095 0.922986 0.256097 0.073 Uiso 1 1 calc R U . . .
C31 C 0.616(2) 1.0013(11) 0.4845(14) 0.044(6) Uani 1 1 d . . . . .
H31 H 0.708722 0.988047 0.49183 0.053 Uiso 1 1 calc R U . . .
C32 C 0.566(2) 0.9869(13) 0.5560(14) 0.048(6) Uani 1 1 d . . . . .
H32A H 0.567803 0.940512 0.564425 0.071 Uiso 1 1 calc R U . . .
H32B H 0.621731 1.008241 0.596272 0.071 Uiso 1 1 calc R U . . .
H32C H 0.478129 1.002879 0.553153 0.071 Uiso 1 1 calc R U . . .
C33 C 0.614(3) 1.0735(13) 0.4709(18) 0.058(7) Uani 1 1 d . . . . .
H33A H 0.646403 1.08237 0.425045 0.087 Uiso 1 1 calc R U . . .
H33B H 0.526204 1.089547 0.467923 0.087 Uiso 1 1 calc R U . . .
H33C H 0.669806 1.094909 0.511042 0.087 Uiso 1 1 calc R U . . .
C34 C 0.363(3) 0.9489(11) 0.4156(14) 0.045(6) Uani 1 1 d . . . . .
H34 H 0.359543 0.935384 0.46683 0.054 Uiso 1 1 calc R U . . .
C35 C 0.294(2) 0.9004(13) 0.3648(18) 0.057(5) Uani 1 1 d . . . . .
H35A H 0.335756 0.858543 0.3733 0.085 Uiso 1 1 calc R U . . .
H35B H 0.204132 0.897138 0.373383 0.085 Uiso 1 1 calc R U . . .
H35C H 0.295186 0.9137 0.314314 0.085 Uiso 1 1 calc R U . . .
C36 C 0.297(2) 1.0144(13) 0.4019(19) 0.057(5) Uani 1 1 d . . . . .
H36A H 0.342434 1.046256 0.435144 0.085 Uiso 1 1 calc R U . . .
H36B H 0.298529 1.027582 0.351471 0.085 Uiso 1 1 calc R U . . .
H36C H 0.207476 1.01102 0.41054 0.085 Uiso 1 1 calc R U . . .
C37 C 0.652(2) 0.6351(12) -0.0635(11) 0.038(2) Uani 1 1 d . . . . .
C38 C 0.638(2) 0.6931(12) -0.0963(11) 0.038(2) Uani 1 1 d . . . . .
C39 C 0.576(2) 0.6963(12) -0.1727(11) 0.038(2) Uani 1 1 d . . . . .
H39 H 0.565041 0.736138 -0.197848 0.045 Uiso 1 1 calc R U . . .
C40 C 0.534(2) 0.6390(12) -0.2071(11) 0.038(2) Uani 1 1 d . . . . .
H40 H 0.494501 0.640536 -0.256621 0.045 Uiso 1 1 calc R U . . .
C41 C 0.546(2) 0.5822(13) -0.1741(11) 0.038(2) Uani 1 1 d . . . . .
H41 H 0.512787 0.544969 -0.199785 0.045 Uiso 1 1 calc R U . . .
C42 C 0.608(2) 0.5767(13) -0.1015(11) 0.038(2) Uani 1 1 d . . . . .
C43 C 0.684(2) 0.7551(12) -0.0564(12) 0.041(5) Uani 1 1 d . . . . .
H43 H 0.760047 0.743411 -0.019264 0.049 Uiso 1 1 calc R U . . .
C44 C 0.728(2) 0.8060(13) -0.1019(14) 0.047(6) Uani 1 1 d . . . . .
H44A H 0.755263 0.84347 -0.071552 0.07 Uiso 1 1 calc R U . . .
H44B H 0.800041 0.790265 -0.12451 0.07 Uiso 1 1 calc R U . . .
H44C H 0.656658 0.818275 -0.13996 0.07 Uiso 1 1 calc R U . . .
C45 C 0.579(3) 0.7808(16) -0.0138(14) 0.059(7) Uani 1 1 d . . . . .
H45A H 0.551157 0.746257 0.016152 0.089 Uiso 1 1 calc R U . . .
H45B H 0.613634 0.816361 0.017661 0.089 Uiso 1 1 calc R U . . .
H45C H 0.50489 0.795866 -0.048304 0.089 Uiso 1 1 calc R U . . .
C46 C 0.618(2) 0.5114(11) -0.0647(13) 0.039(5) Uani 1 1 d . . . . .
H46 H 0.691737 0.515289 -0.023815 0.047 Uiso 1 1 calc R U . . .
C47 C 0.652(3) 0.4566(14) -0.1094(18) 0.063(9) Uani 1 1 d . . . . .
H47A H 0.728243 0.467635 -0.131435 0.095 Uiso 1 1 calc R U . . .
H47B H 0.670832 0.41868 -0.078328 0.095 Uiso 1 1 calc R U . . .
H47C H 0.579796 0.447272 -0.147878 0.095 Uiso 1 1 calc R U . . .
C48 C 0.505(3) 0.4989(15) -0.0294(17) 0.057(7) Uani 1 1 d . . . . .
H48A H 0.486911 0.536513 -0.000835 0.085 Uiso 1 1 calc R U . . .
H48B H 0.429999 0.490229 -0.066694 0.085 Uiso 1 1 calc R U . . .
H48C H 0.521035 0.461638 0.002856 0.085 Uiso 1 1 calc R U . . .
C49 C 0.720(2) 0.4745(10) 0.1457(13) 0.037(2) Uani 1 1 d . . . . .
C50 C 0.605(2) 0.4651(10) 0.1770(13) 0.037(2) Uani 1 1 d . . . . .
C51 C 0.580(2) 0.4023(10) 0.1968(13) 0.037(2) Uani 1 1 d . . . . .
H51 H 0.5065 0.394111 0.219633 0.044 Uiso 1 1 calc R U . . .
C52 C 0.653(2) 0.3548(10) 0.1848(12) 0.037(2) Uani 1 1 d . . . . .
H52 H 0.630801 0.313347 0.20009 0.044 Uiso 1 1 calc R U . . .
C53 C 0.760(2) 0.3597(9) 0.1522(12) 0.037(2) Uani 1 1 d . . . . .
H53 H 0.808682 0.32296 0.143337 0.044 Uiso 1 1 calc R U . . .
C54 C 0.796(2) 0.4218(10) 0.1320(13) 0.037(2) Uani 1 1 d . . . . .
C55 C 0.512(2) 0.5195(11) 0.1870(14) 0.041(5) Uani 1 1 d . . . . .
H55 H 0.529836 0.554364 0.152915 0.049 Uiso 1 1 calc R U . . .
C56 C 0.3726(19) 0.5011(14) 0.1643(18) 0.055(7) Uani 1 1 d . . . . .
H56A H 0.360785 0.483942 0.114601 0.083 Uiso 1 1 calc R U . . .
H56B H 0.348678 0.468309 0.197612 0.083 Uiso 1 1 calc R U . . .
H56C H 0.318044 0.538992 0.165988 0.083 Uiso 1 1 calc R U . . .
C57 C 0.545(3) 0.5470(15) 0.2633(15) 0.059(7) Uani 1 1 d . . . . .
H57A H 0.637288 0.557427 0.272862 0.088 Uiso 1 1 calc R U . . .
H57B H 0.494772 0.586006 0.267284 0.088 Uiso 1 1 calc R U . . .
H57C H 0.525406 0.515324 0.298908 0.088 Uiso 1 1 calc R U . . .
C58 C 0.913(2) 0.4302(9) 0.0977(11) 0.029(4) Uani 1 1 d . . . . .
H58 H 0.904176 0.472194 0.071422 0.035 Uiso 1 1 calc R U . . .
C59 C 0.931(2) 0.3788(13) 0.0415(13) 0.047(6) Uani 1 1 d . . . . .
H59A H 1.010544 0.387566 0.021329 0.07 Uiso 1 1 calc R U . . .
H59B H 0.937859 0.336511 0.064914 0.07 Uiso 1 1 calc R U . . .
H59C H 0.857718 0.379239 0.002149 0.07 Uiso 1 1 calc R U . . .
C60 C 1.030(2) 0.4348(17) 0.1547(14) 0.056(7) Uani 1 1 d . . . . .
H60A H 1.106739 0.440323 0.131095 0.084 Uiso 1 1 calc R U . . .
H60B H 1.021659 0.471683 0.186331 0.084 Uiso 1 1 calc R U . . .
H60C H 1.038825 0.395457 0.183905 0.084 Uiso 1 1 calc R U . . .
C61 C 0.997(2) 0.7654(12) 0.1210(11) 0.040(3) Uani 1 1 d . . . . .
H61 H 0.995826 0.762964 0.06716 0.048 Uiso 1 1 calc R U . . .
C62 C 0.882(2) 0.8079(10) 0.1341(12) 0.039(5) Uani 1 1 d . . . . .
H62A H 0.801505 0.787531 0.112058 0.058 Uiso 1 1 calc R U . . .
H62B H 0.882604 0.812896 0.186581 0.058 Uiso 1 1 calc R U . . .
H62C H 0.889722 0.85011 0.111958 0.058 Uiso 1 1 calc R U . . .
C63 C 1.127(3) 0.7941(13) 0.1540(14) 0.051(6) Uani 1 1 d . . . . .
H63A H 1.196175 0.765613 0.144299 0.077 Uiso 1 1 calc R U . . .
H63B H 1.136914 0.836208 0.132043 0.077 Uiso 1 1 calc R U . . .
H63C H 1.129796 0.798994 0.206666 0.077 Uiso 1 1 calc R U . . .
C64 C 1.051(2) 0.6723(12) 0.2490(11) 0.040(3) Uani 1 1 d . . . . .
H64 H 1.058199 0.715951 0.271679 0.048 Uiso 1 1 calc R U . . .
C65 C 0.967(3) 0.6324(15) 0.2911(14) 0.057(7) Uani 1 1 d . . . . .
H65A H 0.880619 0.650777 0.285238 0.085 Uiso 1 1 calc R U . . .
H65B H 0.962861 0.588322 0.272428 0.085 Uiso 1 1 calc R U . . .
H65C H 1.004467 0.632185 0.3428 0.085 Uiso 1 1 calc R U . . .
C66 C 1.191(3) 0.6443(17) 0.2570(15) 0.066(9) Uani 1 1 d . . . . .
H66A H 1.243602 0.670927 0.229378 0.099 Uiso 1 1 calc R U . . .
H66B H 1.229585 0.644218 0.30854 0.099 Uiso 1 1 calc R U . . .
H66C H 1.18798 0.600355 0.238167 0.099 Uiso 1 1 calc R U . . .
C67 C 0.965(2) 0.5834(13) -0.0784(11) 0.040(3) Uani 1 1 d . . . . .
H67 H 0.883078 0.572216 -0.059956 0.048 Uiso 1 1 calc R U . . .
C68 C 0.926(2) 0.6102(14) -0.1554(12) 0.046(5) Uani 1 1 d . . . . .
H68A H 0.876665 0.649975 -0.152986 0.068 Uiso 1 1 calc R U . . .
H68B H 1.003127 0.619221 -0.177131 0.068 Uiso 1 1 calc R U . . .
H68C H 0.872332 0.578714 -0.185347 0.068 Uiso 1 1 calc R U . . .
C69 C 1.042(2) 0.5212(12) -0.0780(14) 0.042(5) Uani 1 1 d . . . . .
H69A H 1.064732 0.505887 -0.027756 0.063 Uiso 1 1 calc R U . . .
H69B H 0.989882 0.488656 -0.107016 0.063 Uiso 1 1 calc R U . . .
H69C H 1.120677 0.529164 -0.0988 0.063 Uiso 1 1 calc R U . . .
C70 C 1.219(2) 0.6356(12) -0.0138(11) 0.040(3) Uani 1 1 d . . . . .
H70 H 1.23665 0.588731 -0.006549 0.048 Uiso 1 1 calc R U . . .
C71 C 1.261(2) 0.6571(15) -0.0881(12) 0.049(5) Uani 1 1 d . . . . .
H71A H 1.211179 0.633027 -0.128165 0.073 Uiso 1 1 calc R U . . .
H71B H 1.244817 0.703074 -0.095392 0.073 Uiso 1 1 calc R U . . .
H71C H 1.352955 0.648374 -0.086835 0.073 Uiso 1 1 calc R U . . .
C72 C 1.296(2) 0.6726(15) 0.0495(11) 0.049(5) Uani 1 1 d . . . . .
H72A H 1.268971 0.658791 0.095337 0.073 Uiso 1 1 calc R U . . .
H72B H 1.387935 0.663935 0.051203 0.073 Uiso 1 1 calc R U . . .
H72C H 1.279797 0.718635 0.042647 0.073 Uiso 1 1 calc R U . . .
N1 N 0.8866(16) 0.7987(9) 0.5083(9) 0.034(2) Uani 1 1 d . . . . .
N2 N 0.8925(16) 0.9233(9) 0.4426(9) 0.034(2) Uani 1 1 d . . . . .
N3 N 0.7125(16) 0.6288(9) 0.0110(9) 0.034(2) Uani 1 1 d . . . . .
N4 N 0.7567(16) 0.5388(9) 0.1322(9) 0.034(2) Uani 1 1 d . . . . .
P1 P 0.6409(5) 0.8028(3) 0.3541(3) 0.0315(11) Uani 1 1 d . . . . .
P2 P 0.6029(5) 0.8595(2) 0.4447(3) 0.0334(12) Uani 1 1 d . . . . .
P3 P 0.5360(5) 0.9564(3) 0.4031(3) 0.0353(12) Uani 1 1 d . . . . .
P4 P 0.9722(5) 0.6826(3) 0.1534(3) 0.0311(11) Uani 1 1 d . . . . .
P5 P 1.0180(5) 0.6030(3) 0.0881(3) 0.0297(11) Uani 1 1 d . . . . .
P6 P 1.0428(5) 0.6504(3) -0.0177(3) 0.0339(11) Uani 1 1 d . . . . .
Cl1 Cl 0.9601(5) 0.8101(3) 0.3451(3) 0.0351(11) Uani 1 1 d . . . . .
Cl2 Cl 0.6486(5) 0.6792(3) 0.1636(3) 0.0391(11) Uani 1 1 d . . . . .
W1 W 0.83795(8) 0.84649(4) 0.43335(4) 0.0257(2) Uani 1 1 d . . . . .
W2 W 0.78139(8) 0.61558(4) 0.09992(4) 0.0278(2) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   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
C1 C2 1.40(3) . ?
C1 C6 1.41(3) . ?
C1 N1 1.46(3) . ?
C2 C3 1.39(3) . ?
C2 C7 1.52(3) . ?
C3 C4 1.42(3) . ?
C3 H3 0.95 . ?
C4 C5 1.37(3) . ?
C4 H4 0.95 . ?
C5 C6 1.37(3) . ?
C5 H5 0.95 . ?
C6 C10 1.49(3) . ?
C7 C9 1.49(3) . ?
C7 C8 1.53(3) . ?
C7 H7 1 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 C12 1.53(3) . ?
C10 C11 1.57(3) . ?
C10 H10 1 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 C14 1.40(3) . ?
C13 C18 1.44(3) . ?
C13 N2 1.46(3) . ?
C14 C15 1.43(2) . ?
C14 C19 1.50(3) . ?
C15 C16 1.38(3) . ?
C15 H15 0.95 . ?
C16 C17 1.37(3) . ?
C16 H16 0.95 . ?
C17 C18 1.42(2) . ?
C17 H17 0.95 . ?
C18 C22 1.51(3) . ?
C19 C20 1.52(3) . ?
C19 C21 1.54(3) . ?
C19 H19 1 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 C24 1.49(3) . ?
C22 C23 1.50(3) . ?
C22 H22 1 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 C27 1.50(3) . ?
C25 C26 1.57(3) . ?
C25 P1 1.86(3) . ?
C25 H25 1 . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 C29 1.46(3) . ?
C28 C30 1.50(4) . ?
C28 P1 1.90(3) . ?
C28 H28 1 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 C33 1.53(4) . ?
C31 C32 1.53(3) . ?
C31 P3 1.87(2) . ?
C31 H31 1 . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C34 C35 1.50(4) . ?
C34 C36 1.54(3) . ?
C34 P3 1.87(3) . ?
C34 H34 1 . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C37 C38 1.35(3) . ?
C37 N3 1.44(3) . ?
C37 C42 1.45(3) . ?
C38 C39 1.47(3) . ?
C38 C43 1.53(3) . ?
C39 C40 1.40(3) . ?
C39 H39 0.95 . ?
C40 C41 1.33(3) . ?
C40 H40 0.95 . ?
C41 C42 1.41(3) . ?
C41 H41 0.95 . ?
C42 C46 1.52(4) . ?
C43 C44 1.47(3) . ?
C43 C45 1.55(4) . ?
C43 H43 1 . ?
C44 H44A 0.98 . ?
C44 H44B 0.98 . ?
C44 H44C 0.98 . ?
C45 H45A 0.98 . ?
C45 H45B 0.98 . ?
C45 H45C 0.98 . ?
C46 C48 1.47(4) . ?
C46 C47 1.49(3) . ?
C46 H46 1 . ?
C47 H47A 0.98 . ?
C47 H47B 0.98 . ?
C47 H47C 0.98 . ?
C48 H48A 0.98 . ?
C48 H48B 0.98 . ?
C48 H48C 0.98 . ?
C49 C54 1.40(3) . ?
C49 N4 1.43(3) . ?
C49 C50 1.44(3) . ?
C50 C51 1.40(3) . ?
C50 C55 1.53(3) . ?
C51 C52 1.30(3) . ?
C51 H51 0.95 . ?
C52 C53 1.36(3) . ?
C52 H52 0.95 . ?
C53 C54 1.41(3) . ?
C53 H53 0.95 . ?
C54 C58 1.48(3) . ?
C55 C56 1.51(3) . ?
C55 C57 1.52(4) . ?
C55 H55 1 . ?
C56 H56A 0.98 . ?
C56 H56B 0.98 . ?
C56 H56C 0.98 . ?
C57 H57A 0.98 . ?
C57 H57B 0.98 . ?
C57 H57C 0.98 . ?
C58 C60 1.50(3) . ?
C58 C59 1.53(3) . ?
C58 H58 1 . ?
C59 H59A 0.98 . ?
C59 H59B 0.98 . ?
C59 H59C 0.98 . ?
C60 H60A 0.98 . ?
C60 H60B 0.98 . ?
C60 H60C 0.98 . ?
C61 C63 1.53(3) . ?
C61 C62 1.55(3) . ?
C61 P4 1.86(3) . ?
C61 H61 1 . ?
C62 H62A 0.98 . ?
C62 H62B 0.98 . ?
C62 H62C 0.98 . ?
C63 H63A 0.98 . ?
C63 H63B 0.98 . ?
C63 H63C 0.98 . ?
C64 C65 1.51(3) . ?
C64 C66 1.57(4) . ?
C64 P4 1.85(2) . ?
C64 H64 1 . ?
C65 H65A 0.98 . ?
C65 H65B 0.98 . ?
C65 H65C 0.98 . ?
C66 H66A 0.98 . ?
C66 H66B 0.98 . ?
C66 H66C 0.98 . ?
C67 C69 1.53(4) . ?
C67 C68 1.53(3) . ?
C67 P6 1.90(2) . ?
C67 H67 1 . ?
C68 H68A 0.98 . ?
C68 H68B 0.98 . ?
C68 H68C 0.98 . ?
C69 H69A 0.98 . ?
C69 H69B 0.98 . ?
C69 H69C 0.98 . ?
C70 C72 1.53(3) . ?
C70 C71 1.58(3) . ?
C70 P6 1.87(2) . ?
C70 H70 1 . ?
C71 H71A 0.98 . ?
C71 H71B 0.98 . ?
C71 H71C 0.98 . ?
C72 H72A 0.98 . ?
C72 H72B 0.98 . ?
C72 H72C 0.98 . ?
N1 W1 1.724(19) . ?
N2 W1 1.701(19) . ?
N3 W2 1.721(17) . ?
N4 W2 1.74(2) . ?
P1 P2 2.144(8) . ?
P1 W1 2.520(5) . ?
P2 P3 2.238(8) . ?
P2 W1 2.526(5) . ?
P4 P5 2.153(7) . ?
P4 W2 2.519(5) . ?
P5 P6 2.250(7) . ?
P5 W2 2.543(5) . ?
Cl1 W1 2.357(4) . ?
Cl2 W2 2.369(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
C2 C1 C6 121.7(18) . . ?
C2 C1 N1 119.5(18) . . ?
C6 C1 N1 118.7(19) . . ?
C3 C2 C1 119.0(19) . . ?
C3 C2 C7 119(2) . . ?
C1 C2 C7 121.8(17) . . ?
C2 C3 C4 119(2) . . ?
C2 C3 H3 120.3 . . ?
C4 C3 H3 120.3 . . ?
C5 C4 C3 119.3(19) . . ?
C5 C4 H4 120.4 . . ?
C3 C4 H4 120.4 . . ?
C6 C5 C4 123(2) . . ?
C6 C5 H5 118.4 . . ?
C4 C5 H5 118.4 . . ?
C5 C6 C1 117(2) . . ?
C5 C6 C10 121.8(19) . . ?
C1 C6 C10 121.0(17) . . ?
C9 C7 C2 115(2) . . ?
C9 C7 C8 111(2) . . ?
C2 C7 C8 109.1(19) . . ?
C9 C7 H7 107 . . ?
C2 C7 H7 107 . . ?
C8 C7 H7 107 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C12 111(2) . . ?
C6 C10 C11 112.6(19) . . ?
C12 C10 C11 109.1(19) . . ?
C6 C10 H10 107.8 . . ?
C12 C10 H10 107.8 . . ?
C11 C10 H10 107.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C18 122.5(17) . . ?
C14 C13 N2 119.7(17) . . ?
C18 C13 N2 117.7(16) . . ?
C13 C14 C15 118.0(18) . . ?
C13 C14 C19 119.9(16) . . ?
C15 C14 C19 121.9(17) . . ?
C16 C15 C14 119.7(18) . . ?
C16 C15 H15 120.2 . . ?
C14 C15 H15 120.2 . . ?
C17 C16 C15 122.1(17) . . ?
C17 C16 H16 118.9 . . ?
C15 C16 H16 118.9 . . ?
C16 C17 C18 121.6(18) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C17 C18 C13 116.1(17) . . ?
C17 C18 C22 121.3(17) . . ?
C13 C18 C22 122.6(16) . . ?
C14 C19 C20 110.2(18) . . ?
C14 C19 C21 113.4(16) . . ?
C20 C19 C21 110.4(17) . . ?
C14 C19 H19 107.5 . . ?
C20 C19 H19 107.5 . . ?
C21 C19 H19 107.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 C23 113.0(17) . . ?
C24 C22 C18 114.1(17) . . ?
C23 C22 C18 109.6(18) . . ?
C24 C22 H22 106.5 . . ?
C23 C22 H22 106.5 . . ?
C18 C22 H22 106.5 . . ?
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 . . ?
C27 C25 C26 109(2) . . ?
C27 C25 P1 112.9(17) . . ?
C26 C25 P1 111.4(16) . . ?
C27 C25 H25 107.8 . . ?
C26 C25 H25 107.8 . . ?
P1 C25 H25 107.8 . . ?
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 . . ?
C29 C28 C30 117(2) . . ?
C29 C28 P1 113.5(19) . . ?
C30 C28 P1 112.3(18) . . ?
C29 C28 H28 104.2 . . ?
C30 C28 H28 104.2 . . ?
P1 C28 H28 104.2 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C33 C31 C32 110(2) . . ?
C33 C31 P3 112(2) . . ?
C32 C31 P3 115.7(17) . . ?
C33 C31 H31 106.3 . . ?
C32 C31 H31 106.3 . . ?
P3 C31 H31 106.3 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C36 109(2) . . ?
C35 C34 P3 111.7(17) . . ?
C36 C34 P3 109.3(18) . . ?
C35 C34 H34 108.9 . . ?
C36 C34 H34 108.9 . . ?
P3 C34 H34 108.9 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 N3 121(2) . . ?
C38 C37 C42 121.8(19) . . ?
N3 C37 C42 117(2) . . ?
C37 C38 C39 119(2) . . ?
C37 C38 C43 122.1(18) . . ?
C39 C38 C43 119(2) . . ?
C40 C39 C38 118(2) . . ?
C40 C39 H39 121.1 . . ?
C38 C39 H39 121.1 . . ?
C41 C40 C39 123.4(19) . . ?
C41 C40 H40 118.3 . . ?
C39 C40 H40 118.3 . . ?
C40 C41 C42 121(2) . . ?
C40 C41 H41 119.6 . . ?
C42 C41 H41 119.6 . . ?
C41 C42 C37 118(2) . . ?
C41 C42 C46 120(2) . . ?
C37 C42 C46 122.6(17) . . ?
C44 C43 C38 116(2) . . ?
C44 C43 C45 111(2) . . ?
C38 C43 C45 110(2) . . ?
C44 C43 H43 106.7 . . ?
C38 C43 H43 106.7 . . ?
C45 C43 H43 106.7 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C48 C46 C47 113(2) . . ?
C48 C46 C42 111(2) . . ?
C47 C46 C42 116(2) . . ?
C48 C46 H46 105.2 . . ?
C47 C46 H46 105.2 . . ?
C42 C46 H46 105.2 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C54 C49 N4 122.0(19) . . ?
C54 C49 C50 120.2(18) . . ?
N4 C49 C50 117.8(19) . . ?
C51 C50 C49 116(2) . . ?
C51 C50 C55 121(2) . . ?
C49 C50 C55 122.9(18) . . ?
C52 C51 C50 122(2) . . ?
C52 C51 H51 119 . . ?
C50 C51 H51 119 . . ?
C51 C52 C53 125(2) . . ?
C51 C52 H52 117.5 . . ?
C53 C52 H52 117.5 . . ?
C52 C53 C54 117(2) . . ?
C52 C53 H53 121.3 . . ?
C54 C53 H53 121.3 . . ?
C49 C54 C53 119(2) . . ?
C49 C54 C58 121.1(18) . . ?
C53 C54 C58 120(2) . . ?
C56 C55 C57 116(2) . . ?
C56 C55 C50 113(2) . . ?
C57 C55 C50 109(2) . . ?
C56 C55 H55 106.1 . . ?
C57 C55 H55 106.1 . . ?
C50 C55 H55 106.1 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C54 C58 C60 110.5(19) . . ?
C54 C58 C59 114.4(19) . . ?
C60 C58 C59 110.6(19) . . ?
C54 C58 H58 107 . . ?
C60 C58 H58 107 . . ?
C59 C58 H58 107 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C63 C61 C62 112(2) . . ?
C63 C61 P4 113.3(18) . . ?
C62 C61 P4 109.2(15) . . ?
C63 C61 H61 107.2 . . ?
C62 C61 H61 107.2 . . ?
P4 C61 H61 107.2 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C65 C64 C66 111(2) . . ?
C65 C64 P4 110.3(17) . . ?
C66 C64 P4 114.2(15) . . ?
C65 C64 H64 107 . . ?
C66 C64 H64 107 . . ?
P4 C64 H64 107 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C69 C67 C68 112.4(19) . . ?
C69 C67 P6 116.1(17) . . ?
C68 C67 P6 108.4(18) . . ?
C69 C67 H67 106.5 . . ?
C68 C67 H67 106.5 . . ?
P6 C67 H67 106.5 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C72 C70 C71 110.3(19) . . ?
C72 C70 P6 110.5(15) . . ?
C71 C70 P6 109.1(16) . . ?
C72 C70 H70 109 . . ?
C71 C70 H70 109 . . ?
P6 C70 H70 109 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C1 N1 W1 158.5(16) . . ?
C13 N2 W1 174.9(16) . . ?
C37 N3 W2 175.8(17) . . ?
C49 N4 W2 169.0(16) . . ?
C25 P1 C28 104.6(10) . . ?
C25 P1 P2 111.9(7) . . ?
C28 P1 P2 126.9(8) . . ?
C25 P1 W1 124.0(7) . . ?
C28 P1 W1 121.3(8) . . ?
P2 P1 W1 65.0(2) . . ?
P1 P2 P3 108.2(3) . . ?
P1 P2 W1 64.7(2) . . ?
P3 P2 W1 109.1(3) . . ?
C31 P3 C34 105.6(11) . . ?
C31 P3 P2 95.4(8) . . ?
C34 P3 P2 98.1(8) . . ?
C64 P4 C61 110.6(11) . . ?
C64 P4 P5 110.2(8) . . ?
C61 P4 P5 118.6(7) . . ?
C64 P4 W2 121.8(8) . . ?
C61 P4 W2 122.0(8) . . ?
P5 P4 W2 65.42(19) . . ?
P4 P5 P6 102.7(3) . . ?
P4 P5 W2 64.25(19) . . ?
P6 P5 W2 106.0(2) . . ?
C70 P6 C67 103.8(10) . . ?
C70 P6 P5 98.1(7) . . ?
C67 P6 P5 95.7(7) . . ?
N2 W1 N1 114.1(9) . . ?
N2 W1 Cl1 99.4(5) . . ?
N1 W1 Cl1 104.5(5) . . ?
N2 W1 P1 129.3(6) . . ?
N1 W1 P1 112.2(6) . . ?
Cl1 W1 P1 87.93(18) . . ?
N2 W1 P2 102.1(6) . . ?
N1 W1 P2 99.6(6) . . ?
Cl1 W1 P2 137.45(18) . . ?
P1 W1 P2 50.28(18) . . ?
N3 W2 N4 114.5(8) . . ?
N3 W2 Cl2 101.3(6) . . ?
N4 W2 Cl2 102.2(5) . . ?
N3 W2 P4 118.8(6) . . ?
N4 W2 P4 121.7(6) . . ?
Cl2 W2 P4 89.27(18) . . ?
N3 W2 P5 101.9(5) . . ?
N4 W2 P5 97.7(6) . . ?
Cl2 W2 P5 139.44(18) . . ?
P4 W2 P5 50.33(17) . . ?

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
C6 C1 C2 C3 -6(3) . . . . ?
N1 C1 C2 C3 179(2) . . . . ?
C6 C1 C2 C7 176(2) . . . . ?
N1 C1 C2 C7 0(3) . . . . ?
C1 C2 C3 C4 5(3) . . . . ?
C7 C2 C3 C4 -177(2) . . . . ?
C2 C3 C4 C5 -3(3) . . . . ?
C3 C4 C5 C6 3(4) . . . . ?
C4 C5 C6 C1 -3(4) . . . . ?
C4 C5 C6 C10 178(2) . . . . ?
C2 C1 C6 C5 5(3) . . . . ?
N1 C1 C6 C5 -180(2) . . . . ?
C2 C1 C6 C10 -176(2) . . . . ?
N1 C1 C6 C10 -1(3) . . . . ?
C3 C2 C7 C9 -21(3) . . . . ?
C1 C2 C7 C9 157(2) . . . . ?
C3 C2 C7 C8 104(2) . . . . ?
C1 C2 C7 C8 -77(3) . . . . ?
C5 C6 C10 C12 -63(3) . . . . ?
C1 C6 C10 C12 118(2) . . . . ?
C5 C6 C10 C11 60(3) . . . . ?
C1 C6 C10 C11 -119(2) . . . . ?
C18 C13 C14 C15 -1(3) . . . . ?
N2 C13 C14 C15 -177.5(18) . . . . ?
C18 C13 C14 C19 174.5(19) . . . . ?
N2 C13 C14 C19 -2(3) . . . . ?
C13 C14 C15 C16 0(3) . . . . ?
C19 C14 C15 C16 -174.9(19) . . . . ?
C14 C15 C16 C17 0(3) . . . . ?
C15 C16 C17 C18 1(3) . . . . ?
C16 C17 C18 C13 -1(3) . . . . ?
C16 C17 C18 C22 -178.3(19) . . . . ?
C14 C13 C18 C17 1(3) . . . . ?
N2 C13 C18 C17 178.1(18) . . . . ?
C14 C13 C18 C22 178(2) . . . . ?
N2 C13 C18 C22 -5(3) . . . . ?
C13 C14 C19 C20 -81(2) . . . . ?
C15 C14 C19 C20 94(2) . . . . ?
C13 C14 C19 C21 154(2) . . . . ?
C15 C14 C19 C21 -31(3) . . . . ?
C17 C18 C22 C24 -29(3) . . . . ?
C13 C18 C22 C24 154(2) . . . . ?
C17 C18 C22 C23 99(2) . . . . ?
C13 C18 C22 C23 -78(2) . . . . ?
N3 C37 C38 C39 179.7(19) . . . . ?
C42 C37 C38 C39 0(3) . . . . ?
N3 C37 C38 C43 0(3) . . . . ?
C42 C37 C38 C43 180(2) . . . . ?
C37 C38 C39 C40 1(3) . . . . ?
C43 C38 C39 C40 -179(2) . . . . ?
C38 C39 C40 C41 1(3) . . . . ?
C39 C40 C41 C42 -2(4) . . . . ?
C40 C41 C42 C37 3(3) . . . . ?
C40 C41 C42 C46 179(2) . . . . ?
C38 C37 C42 C41 -1(3) . . . . ?
N3 C37 C42 C41 178.6(19) . . . . ?
C38 C37 C42 C46 -177(2) . . . . ?
N3 C37 C42 C46 3(3) . . . . ?
C37 C38 C43 C44 148(2) . . . . ?
C39 C38 C43 C44 -31(3) . . . . ?
C37 C38 C43 C45 -86(3) . . . . ?
C39 C38 C43 C45 95(2) . . . . ?
C41 C42 C46 C48 -89(3) . . . . ?
C37 C42 C46 C48 87(3) . . . . ?
C41 C42 C46 C47 42(3) . . . . ?
C37 C42 C46 C47 -142(2) . . . . ?
C54 C49 C50 C51 4(3) . . . . ?
N4 C49 C50 C51 -173(2) . . . . ?
C54 C49 C50 C55 -174(2) . . . . ?
N4 C49 C50 C55 8(4) . . . . ?
C49 C50 C51 C52 -3(4) . . . . ?
C55 C50 C51 C52 176(2) . . . . ?
C50 C51 C52 C53 -1(4) . . . . ?
C51 C52 C53 C54 2(4) . . . . ?
N4 C49 C54 C53 175(2) . . . . ?
C50 C49 C54 C53 -3(4) . . . . ?
N4 C49 C54 C58 -4(4) . . . . ?
C50 C49 C54 C58 178(2) . . . . ?
C52 C53 C54 C49 -1(3) . . . . ?
C52 C53 C54 C58 179(2) . . . . ?
C51 C50 C55 C56 -43(3) . . . . ?
C49 C50 C55 C56 136(3) . . . . ?
C51 C50 C55 C57 87(3) . . . . ?
C49 C50 C55 C57 -94(3) . . . . ?
C49 C54 C58 C60 95(3) . . . . ?
C53 C54 C58 C60 -84(3) . . . . ?
C49 C54 C58 C59 -140(2) . . . . ?
C53 C54 C58 C59 41(3) . . . . ?
C2 C1 N1 W1 -71(5) . . . . ?
C6 C1 N1 W1 114(4) . . . . ?
C54 C49 N4 W2 97(8) . . . . ?
C50 C49 N4 W2 -86(8) . . . . ?
C27 C25 P1 C28 137.3(18) . . . . ?
C26 C25 P1 C28 -99.9(18) . . . . ?
C27 C25 P1 P2 -82.1(17) . . . . ?
C26 C25 P1 P2 40.7(17) . . . . ?
C27 C25 P1 W1 -8(2) . . . . ?
C26 C25 P1 W1 114.5(15) . . . . ?
C29 C28 P1 C25 50(2) . . . . ?
C30 C28 P1 C25 -174.8(18) . . . . ?
C29 C28 P1 P2 -82(2) . . . . ?
C30 C28 P1 P2 53(2) . . . . ?
C29 C28 P1 W1 -163.2(16) . . . . ?
C30 C28 P1 W1 -28(2) . . . . ?
C33 C31 P3 C34 -91.1(19) . . . . ?
C32 C31 P3 C34 35(2) . . . . ?
C33 C31 P3 P2 168.9(17) . . . . ?
C32 C31 P3 P2 -64.5(18) . . . . ?
C35 C34 P3 C31 -165.8(19) . . . . ?
C36 C34 P3 C31 73(2) . . . . ?
C35 C34 P3 P2 -67.9(19) . . . . ?
C36 C34 P3 P2 171.1(18) . . . . ?
C65 C64 P4 C61 140.5(19) . . . . ?
C66 C64 P4 C61 -94(2) . . . . ?
C65 C64 P4 P5 -86.5(19) . . . . ?
C66 C64 P4 P5 39(2) . . . . ?
C65 C64 P4 W2 -14(2) . . . . ?
C66 C64 P4 W2 112.2(18) . . . . ?
C63 C61 P4 C64 33(2) . . . . ?
C62 C61 P4 C64 -93.0(17) . . . . ?
C63 C61 P4 P5 -95.4(17) . . . . ?
C62 C61 P4 P5 138.4(12) . . . . ?
C63 C61 P4 W2 -172.8(14) . . . . ?
C62 C61 P4 W2 61.0(16) . . . . ?
C72 C70 P6 C67 -163.5(17) . . . . ?
C71 C70 P6 C67 75.0(19) . . . . ?
C72 C70 P6 P5 -65.6(17) . . . . ?
C71 C70 P6 P5 173.0(16) . . . . ?
C69 C67 P6 C70 28.6(19) . . . . ?
C68 C67 P6 C70 -99.0(17) . . . . ?
C69 C67 P6 P5 -71.2(16) . . . . ?
C68 C67 P6 P5 161.2(14) . . . . ?
C1 N1 W1 N2 -1(4) . . . . ?
C1 N1 W1 Cl1 106(4) . . . . ?
C1 N1 W1 P1 -160(4) . . . . ?
C1 N1 W1 P2 -109(4) . . . . ?
C49 N4 W2 N3 -8(8) . . . . ?
C49 N4 W2 Cl2 101(8) . . . . ?
C49 N4 W2 P4 -162(8) . . . . ?
C49 N4 W2 P5 -115(8) . . . . ?


_vrf_PLAT342_I                   
;
PROBLEM:Low Bond Precision on  C-C Bonds ...............     0.0325 Ang. 
RESPONSE: The whole structure was solved without a DFIX commands
;
# end Validation Reply Form

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

data_global_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 1838375'
_audit_update_record             
;
2018-07-04 deposited with the CCDC.
2018-07-05 downloaded from the CCDC.
;

#------------------ AUDIT DETAILS -------------------------------------------#

_audit_creation_date             2018-07-02
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C36 H62 Cl Mo N2 P3'
_chemical_formula_sum            'C36 H62 Cl Mo N2 P3'
_chemical_formula_weight         747.17
_chemical_absolute_configuration unk

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_Int_Tables_number      4
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   10.5885(16)
_cell_length_b                   20.9626(16)
_cell_length_c                   18.7533(17)
_cell_angle_alpha                90
_cell_angle_beta                 99.040(10)
_cell_angle_gamma                90
_cell_volume                     4110.8(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    4220
_cell_measurement_theta_min      2.2287
_cell_measurement_theta_max      285386
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.24
_exptl_crystal_density_diffrn    1.207
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1584

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.525
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
        Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_correction_T_min  0.91126
_exptl_absorpt_correction_T_max  1
_shelx_estimated_absorpt_T_min   0.88
_shelx_estimated_absorpt_T_max   0.884

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 8.1883
_diffrn_orient_matrix_ub_11      0.0063275
_diffrn_orient_matrix_ub_12      -0.0264317
_diffrn_orient_matrix_ub_13      0.0239987
_diffrn_orient_matrix_ub_21      0.0023077
_diffrn_orient_matrix_ub_22      0.0211072
_diffrn_orient_matrix_ub_23      0.0297539
_diffrn_orient_matrix_ub_31      -0.0674812
_diffrn_orient_matrix_ub_32      -0.0018205
_diffrn_orient_matrix_ub_33      -0.002761
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0584
_diffrn_reflns_av_unetI/netI     0.1094
_diffrn_reflns_number            17938
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.233
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.681
_diffrn_reflns_point_group_measured_fraction_max 0.652
_reflns_Friedel_fraction_full    0.344
_reflns_Friedel_fraction_max     0.308
_reflns_Friedel_coverage         0.298
_reflns_number_total             11692
_reflns_number_gt                9020
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
;
_computing_cell_refinement       
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
;
_computing_data_reduction        
;
        CrysAlisPro, Agilent Technologies,
        Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
        (compiled Aug  3 2011,13:03:54)
;
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0608P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         11692
_refine_ls_number_parameters     775
_refine_ls_number_restraints     1
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0871
_refine_ls_R_factor_gt           0.0624
_refine_ls_wR_factor_ref         0.1488
_refine_ls_wR_factor_gt          0.1297
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.013
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 
;
 Flack x determined using 1766 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.05(5)
_refine_diff_density_max         1.86
_refine_diff_density_min         -0.731
_refine_diff_density_rms         0.112

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1 C 0.6506(7) 0.8615(5) 0.4354(4) 0.029(2) Uani 1 1 d . . . . .
C2 C 0.6384(8) 0.9235(6) 0.4020(5) 0.036(3) Uani 1 1 d . . . . .
C3 C 0.5760(9) 0.9257(6) 0.3302(5) 0.041(3) Uani 1 1 d . . . . .
H3 H 0.563139 0.965599 0.306192 0.049 Uiso 1 1 calc R U . . .
C4 C 0.5329(9) 0.8703(7) 0.2937(5) 0.055(4) Uani 1 1 d . . . . .
H4 H 0.49144 0.873273 0.245087 0.066 Uiso 1 1 calc R U . . .
C5 C 0.5484(10) 0.8115(7) 0.3259(5) 0.046(3) Uani 1 1 d . . . . .
H5 H 0.520527 0.774438 0.298728 0.055 Uiso 1 1 calc R U . . .
C6 C 0.6053(8) 0.8054(6) 0.3989(5) 0.037(3) Uani 1 1 d . . . . .
C7 C 0.6834(10) 0.9828(6) 0.4444(5) 0.043(3) Uani 1 1 d . . . . .
H7 H 0.75672 0.97013 0.482079 0.051 Uiso 1 1 calc R U . . .
C8 C 0.5782(10) 1.0096(6) 0.4839(6) 0.048(3) Uani 1 1 d . . . . .
H8A H 0.609846 1.047924 0.510866 0.072 Uiso 1 1 calc R U . . .
H8B H 0.502982 1.020546 0.448519 0.072 Uiso 1 1 calc R U . . .
H8C H 0.554697 0.977445 0.517368 0.072 Uiso 1 1 calc R U . . .
C9 C 0.7315(11) 1.0341(7) 0.3982(6) 0.064(4) Uani 1 1 d . . . . .
H9A H 0.759346 1.071306 0.428248 0.095 Uiso 1 1 calc R U . . .
H9B H 0.803676 1.01746 0.376968 0.095 Uiso 1 1 calc R U . . .
H9C H 0.662503 1.046617 0.359619 0.095 Uiso 1 1 calc R U . . .
C10 C 0.6168(10) 0.7413(6) 0.4355(6) 0.048(3) Uani 1 1 d . . . . .
H10 H 0.687885 0.745262 0.477131 0.058 Uiso 1 1 calc R U . . .
C11 C 0.4960(12) 0.7265(7) 0.4678(8) 0.076(4) Uani 1 1 d . . . . .
H11A H 0.504961 0.68472 0.491431 0.114 Uiso 1 1 calc R U . . .
H11B H 0.484063 0.759329 0.503401 0.114 Uiso 1 1 calc R U . . .
H11C H 0.42179 0.726092 0.429347 0.114 Uiso 1 1 calc R U . . .
C12 C 0.6535(11) 0.6858(7) 0.3886(7) 0.074(4) Uani 1 1 d . . . . .
H12A H 0.658813 0.646128 0.416597 0.112 Uiso 1 1 calc R U . . .
H12B H 0.58849 0.681305 0.345563 0.112 Uiso 1 1 calc R U . . .
H12C H 0.736646 0.694691 0.373986 0.112 Uiso 1 1 calc R U . . .
C13 C 0.7178(8) 0.7023(5) 0.6455(5) 0.029(2) Uani 1 1 d . . . . .
C14 C 0.6042(9) 0.6933(5) 0.6762(5) 0.034(2) Uani 1 1 d . . . . .
C15 C 0.5764(9) 0.6333(6) 0.6961(5) 0.043(3) Uani 1 1 d . . . . .
H15 H 0.501759 0.626894 0.717363 0.051 Uiso 1 1 calc R U . . .
C16 C 0.6524(10) 0.5808(7) 0.6866(6) 0.058(3) Uani 1 1 d . . . . .
H16 H 0.632199 0.539619 0.70265 0.07 Uiso 1 1 calc R U . . .
C17 C 0.7602(10) 0.5906(6) 0.6526(6) 0.048(3) Uani 1 1 d . . . . .
H17 H 0.810891 0.555013 0.64336 0.058 Uiso 1 1 calc R U . . .
C18 C 0.7937(9) 0.6506(5) 0.6324(5) 0.036(2) Uani 1 1 d . . . . .
C19 C 0.5163(9) 0.7484(5) 0.6868(5) 0.038(2) Uani 1 1 d . . . . .
H19 H 0.535118 0.782972 0.653227 0.045 Uiso 1 1 calc R U . . .
C20 C 0.3737(11) 0.7311(7) 0.6646(7) 0.071(4) Uani 1 1 d . . . . .
H20A H 0.360129 0.713418 0.615629 0.106 Uiso 1 1 calc R U . . .
H20B H 0.349017 0.699443 0.698308 0.106 Uiso 1 1 calc R U . . .
H20C H 0.321359 0.769558 0.665826 0.106 Uiso 1 1 calc R U . . .
C21 C 0.5428(12) 0.7758(7) 0.7616(6) 0.062(4) Uani 1 1 d . . . . .
H21A H 0.483714 0.811131 0.765595 0.094 Uiso 1 1 calc R U . . .
H21B H 0.531091 0.742676 0.796798 0.094 Uiso 1 1 calc R U . . .
H21C H 0.63103 0.791566 0.771166 0.094 Uiso 1 1 calc R U . . .
C22 C 0.9143(9) 0.6596(5) 0.5970(5) 0.035(2) Uani 1 1 d . . . . .
H22 H 0.906082 0.701476 0.571198 0.042 Uiso 1 1 calc R U . . .
C23 C 0.9308(11) 0.6076(6) 0.5411(6) 0.056(3) Uani 1 1 d . . . . .
H23A H 0.85432 0.606152 0.504161 0.084 Uiso 1 1 calc R U . . .
H23B H 1.005644 0.617535 0.518249 0.084 Uiso 1 1 calc R U . . .
H23C H 0.943059 0.566119 0.565243 0.084 Uiso 1 1 calc R U . . .
C24 C 1.0318(9) 0.6635(6) 0.6558(6) 0.053(3) Uani 1 1 d . . . . .
H24A H 1.108629 0.669243 0.633342 0.08 Uiso 1 1 calc R U . . .
H24B H 1.02276 0.699803 0.687552 0.08 Uiso 1 1 calc R U . . .
H24C H 1.039424 0.624041 0.684124 0.08 Uiso 1 1 calc R U . . .
C25 C 0.9946(9) 0.9942(5) 0.6203(5) 0.033(2) Uani 1 1 d . . . . .
H25 H 0.993162 0.992255 0.566912 0.04 Uiso 1 1 calc R U . . .
C26 C 0.8826(10) 1.0375(5) 0.6341(5) 0.041(3) Uani 1 1 d . . . . .
H26A H 0.801345 1.018235 0.612318 0.061 Uiso 1 1 calc R U . . .
H26B H 0.884105 1.042278 0.68622 0.061 Uiso 1 1 calc R U . . .
H26C H 0.891443 1.079549 0.612508 0.061 Uiso 1 1 calc R U . . .
C27 C 1.1247(10) 1.0234(6) 0.6542(6) 0.053(3) Uani 1 1 d . . . . .
H27A H 1.194249 0.995329 0.644885 0.079 Uiso 1 1 calc R U . . .
H27B H 1.1347 1.065382 0.632681 0.079 Uiso 1 1 calc R U . . .
H27C H 1.127362 1.028112 0.706393 0.079 Uiso 1 1 calc R U . . .
C28 C 1.0434(9) 0.9009(5) 0.7481(5) 0.038(2) Uani 1 1 d . . . . .
H28 H 1.046015 0.943882 0.77146 0.046 Uiso 1 1 calc R U . . .
C29 C 0.9641(11) 0.8590(7) 0.7866(5) 0.061(4) Uani 1 1 d . . . . .
H29A H 0.876549 0.875565 0.780663 0.092 Uiso 1 1 calc R U . . .
H29B H 0.963404 0.815786 0.766654 0.092 Uiso 1 1 calc R U . . .
H29C H 0.999949 0.857925 0.838074 0.092 Uiso 1 1 calc R U . . .
C30 C 1.1825(10) 0.8761(7) 0.7564(5) 0.065(4) Uani 1 1 d . . . . .
H30A H 1.233315 0.904481 0.730522 0.097 Uiso 1 1 calc R U . . .
H30B H 1.219502 0.875111 0.807687 0.097 Uiso 1 1 calc R U . . .
H30C H 1.182956 0.832971 0.736268 0.097 Uiso 1 1 calc R U . . .
C31 C 1.2168(8) 0.8667(6) 0.4858(5) 0.039(3) Uani 1 1 d . . . . .
H31 H 1.236623 0.820471 0.494456 0.047 Uiso 1 1 calc R U . . .
C32 C 1.2905(9) 0.9050(7) 0.5477(5) 0.059(4) Uani 1 1 d . . . . .
H32A H 1.26325 0.892126 0.593169 0.089 Uiso 1 1 calc R U . . .
H32B H 1.382273 0.896914 0.550354 0.089 Uiso 1 1 calc R U . . .
H32C H 1.273399 0.950553 0.539436 0.089 Uiso 1 1 calc R U . . .
C33 C 1.2578(9) 0.8860(6) 0.4139(5) 0.049(3) Uani 1 1 d . . . . .
H33A H 1.209579 0.861004 0.37459 0.073 Uiso 1 1 calc R U . . .
H33B H 1.240601 0.93152 0.405088 0.073 Uiso 1 1 calc R U . . .
H33C H 1.349475 0.87788 0.416006 0.073 Uiso 1 1 calc R U . . .
C34 C 0.9672(8) 0.8134(5) 0.4206(5) 0.032(2) Uani 1 1 d . . . . .
H34 H 0.886113 0.802085 0.438622 0.039 Uiso 1 1 calc R U . . .
C35 C 1.0409(11) 0.7505(6) 0.4219(6) 0.057(3) Uani 1 1 d . . . . .
H35A H 1.066035 0.736592 0.471996 0.085 Uiso 1 1 calc R U . . .
H35B H 0.986278 0.717962 0.39513 0.085 Uiso 1 1 calc R U . . .
H35C H 1.11749 0.756697 0.399399 0.085 Uiso 1 1 calc R U . . .
C36 C 0.9237(9) 0.8389(7) 0.3436(5) 0.052(3) Uani 1 1 d . . . . .
H36A H 0.877261 0.879088 0.346081 0.078 Uiso 1 1 calc R U . . .
H36B H 0.998728 0.846327 0.320063 0.078 Uiso 1 1 calc R U . . .
H36C H 0.867515 0.807592 0.315794 0.078 Uiso 1 1 calc R U . . .
C37 C 0.9509(8) 0.0083(4) 1.0783(5) 0.026(2) Uani 1 1 d . . . . .
C38 C 1.0867(9) 0.0038(5) 1.0918(5) 0.031(2) Uani 1 1 d . . . . .
C39 C 1.1449(10) -0.0138(5) 1.1611(5) 0.039(3) Uani 1 1 d . . . . .
H39 H 1.23545 -0.017246 1.171156 0.047 Uiso 1 1 calc R U . . .
C40 C 1.0734(12) -0.0265(6) 1.2157(5) 0.051(3) Uani 1 1 d . . . . .
H40 H 1.11542 -0.038359 1.262343 0.061 Uiso 1 1 calc R U . . .
C41 C 0.9399(10) -0.0220(5) 1.2024(5) 0.042(3) Uani 1 1 d . . . . .
H41 H 0.892167 -0.029858 1.240325 0.05 Uiso 1 1 calc R U . . .
C42 C 0.8764(9) -0.0061(5) 1.1341(5) 0.032(2) Uani 1 1 d . . . . .
C43 C 1.1650(8) 0.0156(5) 1.0310(5) 0.033(2) Uani 1 1 d . . . . .
H43 H 1.124389 0.051643 1.000849 0.04 Uiso 1 1 calc R U . . .
C44 C 1.1599(10) -0.0446(5) 0.9821(6) 0.044(3) Uani 1 1 d . . . . .
H44A H 1.070534 -0.05616 0.965152 0.066 Uiso 1 1 calc R U . . .
H44B H 1.202732 -0.035563 0.940572 0.066 Uiso 1 1 calc R U . . .
H44C H 1.203253 -0.080153 1.009884 0.066 Uiso 1 1 calc R U . . .
C45 C 1.3047(9) 0.0331(7) 1.0571(7) 0.060(3) Uani 1 1 d . . . . .
H45A H 1.3484 0.039838 1.015417 0.089 Uiso 1 1 calc R U . . .
H45B H 1.308684 0.072243 1.085919 0.089 Uiso 1 1 calc R U . . .
H45C H 1.346637 -0.001683 1.086865 0.089 Uiso 1 1 calc R U . . .
C46 C 0.7298(10) -0.0032(5) 1.1190(5) 0.039(3) Uani 1 1 d . . . . .
H46 H 0.70293 0.011087 1.068021 0.047 Uiso 1 1 calc R U . . .
C47 C 0.6728(11) -0.0710(6) 1.1277(6) 0.055(3) Uani 1 1 d . . . . .
H47A H 0.579227 -0.068805 1.118004 0.083 Uiso 1 1 calc R U . . .
H47B H 0.703097 -0.100463 1.093509 0.083 Uiso 1 1 calc R U . . .
H47C H 0.70036 -0.086288 1.177104 0.083 Uiso 1 1 calc R U . . .
C48 C 0.6773(11) 0.0448(6) 1.1695(6) 0.058(3) Uani 1 1 d . . . . .
H48A H 0.583678 0.045596 1.158617 0.087 Uiso 1 1 calc R U . . .
H48B H 0.703868 0.031863 1.219827 0.087 Uiso 1 1 calc R U . . .
H48C H 0.710913 0.087436 1.162076 0.087 Uiso 1 1 calc R U . . .
C49 C 0.9503(8) 0.2145(4) 0.9581(4) 0.0229(19) Uani 1 1 d . . . . .
C50 C 0.9306(8) 0.2611(5) 0.9018(5) 0.028(2) Uani 1 1 d . . . . .
C51 C 0.9857(8) 0.3211(5) 0.9148(5) 0.031(2) Uani 1 1 d . . . . .
H51 H 0.974059 0.352938 0.878247 0.038 Uiso 1 1 calc R U . . .
C52 C 1.0596(8) 0.3343(5) 0.9832(5) 0.035(2) Uani 1 1 d . . . . .
H52 H 1.095934 0.375471 0.99269 0.042 Uiso 1 1 calc R U . . .
C53 C 1.0790(9) 0.2886(5) 1.0354(5) 0.031(2) Uani 1 1 d . . . . .
H53 H 1.132075 0.298292 1.079762 0.037 Uiso 1 1 calc R U . . .
C54 C 1.0241(8) 0.2280(5) 1.0263(4) 0.027(2) Uani 1 1 d . . . . .
C55 C 0.8567(9) 0.2445(5) 0.8264(5) 0.031(2) Uani 1 1 d . . . . .
H55 H 0.788863 0.212967 0.833534 0.037 Uiso 1 1 calc R U . . .
C56 C 0.7893(10) 0.3024(6) 0.7864(5) 0.049(3) Uani 1 1 d . . . . .
H56A H 0.731618 0.321975 0.816176 0.074 Uiso 1 1 calc R U . . .
H56B H 0.853425 0.33372 0.777016 0.074 Uiso 1 1 calc R U . . .
H56C H 0.739889 0.288354 0.740433 0.074 Uiso 1 1 calc R U . . .
C57 C 0.9487(10) 0.2111(6) 0.7835(5) 0.042(3) Uani 1 1 d . . . . .
H57A H 0.9887 0.174831 0.811268 0.063 Uiso 1 1 calc R U . . .
H57B H 0.901374 0.195857 0.7375 0.063 Uiso 1 1 calc R U . . .
H57C H 1.01491 0.241222 0.774082 0.063 Uiso 1 1 calc R U . . .
C58 C 1.0428(9) 0.1777(5) 1.0854(5) 0.035(2) Uani 1 1 d . . . . .
H58 H 1.048224 0.135135 1.06188 0.042 Uiso 1 1 calc R U . . .
C59 C 0.9267(10) 0.1765(6) 1.1258(5) 0.047(3) Uani 1 1 d . . . . .
H59A H 0.939889 0.143918 1.163644 0.07 Uiso 1 1 calc R U . . .
H59B H 0.917235 0.218369 1.147603 0.07 Uiso 1 1 calc R U . . .
H59C H 0.849214 0.166552 1.09168 0.07 Uiso 1 1 calc R U . . .
C60 C 1.1665(10) 0.1871(6) 1.1411(6) 0.053(3) Uani 1 1 d . . . . .
H60A H 1.172637 0.153171 1.177454 0.079 Uiso 1 1 calc R U . . .
H60B H 1.241166 0.18528 1.1162 0.079 Uiso 1 1 calc R U . . .
H60C H 1.163572 0.228621 1.164661 0.079 Uiso 1 1 calc R U . . .
C61 C 0.5810(9) -0.0524(4) 0.8605(5) 0.031(2) Uani 1 1 d . . . . .
H61 H 0.570956 -0.071026 0.810798 0.037 Uiso 1 1 calc R U . . .
C62 C 0.6802(10) -0.0933(6) 0.9079(6) 0.050(3) Uani 1 1 d . . . . .
H62A H 0.762803 -0.089699 0.89087 0.074 Uiso 1 1 calc R U . . .
H62B H 0.688928 -0.07857 0.958009 0.074 Uiso 1 1 calc R U . . .
H62C H 0.652452 -0.137991 0.905207 0.074 Uiso 1 1 calc R U . . .
C63 C 0.4514(10) -0.0561(6) 0.8842(6) 0.052(3) Uani 1 1 d . . . . .
H63A H 0.390607 -0.029379 0.852659 0.078 Uiso 1 1 calc R U . . .
H63B H 0.421562 -0.100456 0.881329 0.078 Uiso 1 1 calc R U . . .
H63C H 0.458037 -0.041035 0.934132 0.078 Uiso 1 1 calc R U . . .
C64 C 0.6045(10) 0.0520(6) 0.7560(5) 0.048(3) Uani 1 1 d . . . . .
H64 H 0.653435 0.019981 0.731712 0.057 Uiso 1 1 calc R U . . .
C65 C 0.6564(10) 0.1145(6) 0.7376(5) 0.047(3) Uani 1 1 d . . . . .
H65A H 0.745796 0.118136 0.760657 0.07 Uiso 1 1 calc R U . . .
H65B H 0.651526 0.117789 0.685071 0.07 Uiso 1 1 calc R U . . .
H65C H 0.606215 0.148896 0.754773 0.07 Uiso 1 1 calc R U . . .
C66 C 0.4614(9) 0.0405(6) 0.7220(5) 0.051(3) Uani 1 1 d . . . . .
H66A H 0.434133 -0.001586 0.736566 0.076 Uiso 1 1 calc R U . . .
H66B H 0.407641 0.073484 0.738966 0.076 Uiso 1 1 calc R U . . .
H66C H 0.452953 0.042378 0.669264 0.076 Uiso 1 1 calc R U . . .
C67 C 0.3660(9) 0.1772(6) 0.9147(6) 0.046(3) Uani 1 1 d . . . . .
H67 H 0.362834 0.163067 0.965256 0.055 Uiso 1 1 calc R U . . .
C68 C 0.2936(10) 0.1290(7) 0.8636(6) 0.064(4) Uani 1 1 d . . . . .
H68A H 0.335327 0.087283 0.871022 0.096 Uiso 1 1 calc R U . . .
H68B H 0.205409 0.125767 0.873048 0.096 Uiso 1 1 calc R U . . .
H68C H 0.293246 0.142785 0.813599 0.096 Uiso 1 1 calc R U . . .
C69 C 0.3019(10) 0.2433(6) 0.9038(7) 0.063(4) Uani 1 1 d . . . . .
H69A H 0.349667 0.273958 0.937151 0.094 Uiso 1 1 calc R U . . .
H69B H 0.301619 0.257437 0.853999 0.094 Uiso 1 1 calc R U . . .
H69C H 0.213783 0.240419 0.913449 0.094 Uiso 1 1 calc R U . . .
C70 C 0.6144(10) 0.2293(6) 0.9858(6) 0.044(3) Uani 1 1 d . . . . .
H70 H 0.705475 0.214781 0.99532 0.053 Uiso 1 1 calc R U . . .
C71 C 0.5602(11) 0.2165(7) 1.0558(6) 0.058(3) Uani 1 1 d . . . . .
H71A H 0.558567 0.170397 1.064492 0.087 Uiso 1 1 calc R U . . .
H71B H 0.614307 0.237286 1.096376 0.087 Uiso 1 1 calc R U . . .
H71C H 0.473113 0.233523 1.0512 0.087 Uiso 1 1 calc R U . . .
C72 C 0.6190(12) 0.3012(6) 0.9697(7) 0.068(4) Uani 1 1 d . . . . .
H72A H 0.653975 0.307689 0.924901 0.102 Uiso 1 1 calc R U . . .
H72B H 0.532418 0.318884 0.964429 0.102 Uiso 1 1 calc R U . . .
H72C H 0.673611 0.322647 1.009606 0.102 Uiso 1 1 calc R U . . .
Cl1 Cl 0.6447(2) 0.90859(13) 0.66143(13) 0.0386(6) Uani 1 1 d . . . . .
Cl2 Cl 0.9617(2) 0.03874(13) 0.84334(12) 0.0349(6) Uani 1 1 d . . . . .
N1 N 0.7120(6) 0.8584(4) 0.5079(4) 0.0304(19) Uani 1 1 d . . . . .
N2 N 0.7552(6) 0.7664(4) 0.6319(4) 0.033(2) Uani 1 1 d . . . . .
N3 N 0.8866(7) 0.0253(4) 1.0090(4) 0.0279(18) Uani 1 1 d . . . . .
N4 N 0.8965(6) 0.1534(4) 0.9445(4) 0.0273(18) Uani 1 1 d . . . . .
P1 P 0.9710(2) 0.91136(13) 0.65185(12) 0.0281(6) Uani 1 1 d . . . . .
P2 P 1.0162(2) 0.83234(13) 0.58702(12) 0.0277(6) Uani 1 1 d . . . . .
P3 P 1.0396(2) 0.87871(14) 0.48224(12) 0.0329(6) Uani 1 1 d . . . . .
P4 P 0.6402(2) 0.03107(13) 0.85322(12) 0.0297(6) Uani 1 1 d . . . . .
P5 P 0.6025(2) 0.08708(13) 0.94403(12) 0.0288(6) Uani 1 1 d . . . . .
P6 P 0.5374(2) 0.18443(14) 0.90309(14) 0.0344(6) Uani 1 1 d . . . . .
Mo1 Mo 0.77915(7) 0.84368(4) 0.59858(4) 0.02535(19) Uani 1 1 d . . . . .
Mo2 Mo 0.83875(6) 0.07423(4) 0.93313(4) 0.02276(18) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   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
C1 C6 1.408(14) . ?
C1 N1 1.413(10) . ?
C1 C2 1.440(14) . ?
C2 C3 1.405(12) . ?
C2 C7 1.512(15) . ?
C3 C4 1.386(16) . ?
C3 H3 0.95 . ?
C4 C5 1.371(17) . ?
C4 H4 0.95 . ?
C5 C6 1.412(13) . ?
C5 H5 0.95 . ?
C6 C10 1.504(16) . ?
C7 C9 1.518(15) . ?
C7 C8 1.537(14) . ?
C7 H7 1 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 C11 1.530(16) . ?
C10 C12 1.545(16) . ?
C10 H10 1 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 C18 1.394(13) . ?
C13 C14 1.424(13) . ?
C13 N2 1.435(13) . ?
C14 C15 1.357(15) . ?
C14 C19 1.516(14) . ?
C15 C16 1.391(16) . ?
C15 H15 0.95 . ?
C16 C17 1.407(15) . ?
C16 H16 0.95 . ?
C17 C18 1.376(15) . ?
C17 H17 0.95 . ?
C18 C22 1.541(13) . ?
C19 C21 1.502(14) . ?
C19 C20 1.546(14) . ?
C19 H19 1 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 C24 1.529(13) . ?
C22 C23 1.542(14) . ?
C22 H22 1 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 C26 1.548(14) . ?
C25 C27 1.550(13) . ?
C25 P1 1.863(10) . ?
C25 H25 1 . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 C29 1.480(14) . ?
C28 C30 1.547(14) . ?
C28 P1 1.859(9) . ?
C28 H28 1 . ?
C29 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 C32 1.522(13) . ?
C31 C33 1.535(13) . ?
C31 P3 1.883(9) . ?
C31 H31 1 . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C33 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
C34 C35 1.529(16) . ?
C34 C36 1.540(12) . ?
C34 P3 1.877(10) . ?
C34 H34 1 . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C37 N3 1.414(10) . ?
C37 C38 1.423(12) . ?
C37 C42 1.439(13) . ?
C38 C39 1.397(12) . ?
C38 C43 1.532(13) . ?
C39 C40 1.392(15) . ?
C39 H39 0.95 . ?
C40 C41 1.399(15) . ?
C40 H40 0.95 . ?
C41 C42 1.389(12) . ?
C41 H41 0.95 . ?
C42 C46 1.535(13) . ?
C43 C45 1.528(13) . ?
C43 C44 1.556(14) . ?
C43 H43 1 . ?
C44 H44A 0.98 . ?
C44 H44B 0.98 . ?
C44 H44C 0.98 . ?
C45 H45A 0.98 . ?
C45 H45B 0.98 . ?
C45 H45C 0.98 . ?
C46 C48 1.544(15) . ?
C46 C47 1.563(15) . ?
C46 H46 1 . ?
C47 H47A 0.98 . ?
C47 H47B 0.98 . ?
C47 H47C 0.98 . ?
C48 H48A 0.98 . ?
C48 H48B 0.98 . ?
C48 H48C 0.98 . ?
C49 N4 1.409(12) . ?
C49 C54 1.419(11) . ?
C49 C50 1.428(12) . ?
C50 C51 1.393(13) . ?
C50 C55 1.544(11) . ?
C51 C52 1.422(12) . ?
C51 H51 0.95 . ?
C52 C53 1.362(13) . ?
C52 H52 0.95 . ?
C53 C54 1.396(13) . ?
C53 H53 0.95 . ?
C54 C58 1.520(13) . ?
C55 C57 1.528(13) . ?
C55 C56 1.543(14) . ?
C55 H55 1 . ?
C56 H56A 0.98 . ?
C56 H56B 0.98 . ?
C56 H56C 0.98 . ?
C57 H57A 0.98 . ?
C57 H57B 0.98 . ?
C57 H57C 0.98 . ?
C58 C59 1.542(14) . ?
C58 C60 1.554(12) . ?
C58 H58 1 . ?
C59 H59A 0.98 . ?
C59 H59B 0.98 . ?
C59 H59C 0.98 . ?
C60 H60A 0.98 . ?
C60 H60B 0.98 . ?
C60 H60C 0.98 . ?
C61 C63 1.510(13) . ?
C61 C62 1.529(13) . ?
C61 P4 1.871(10) . ?
C61 H61 1 . ?
C62 H62A 0.98 . ?
C62 H62B 0.98 . ?
C62 H62C 0.98 . ?
C63 H63A 0.98 . ?
C63 H63B 0.98 . ?
C63 H63C 0.98 . ?
C64 C65 1.483(15) . ?
C64 C66 1.567(13) . ?
C64 P4 1.856(10) . ?
C64 H64 1 . ?
C65 H65A 0.98 . ?
C65 H65B 0.98 . ?
C65 H65C 0.98 . ?
C66 H66A 0.98 . ?
C66 H66B 0.98 . ?
C66 H66C 0.98 . ?
C67 C68 1.516(15) . ?
C67 C69 1.541(16) . ?
C67 P6 1.867(10) . ?
C67 H67 1 . ?
C68 H68A 0.98 . ?
C68 H68B 0.98 . ?
C68 H68C 0.98 . ?
C69 H69A 0.98 . ?
C69 H69B 0.98 . ?
C69 H69C 0.98 . ?
C70 C71 1.537(14) . ?
C70 C72 1.538(17) . ?
C70 P6 1.887(11) . ?
C70 H70 1 . ?
C71 H71A 0.98 . ?
C71 H71B 0.98 . ?
C71 H71C 0.98 . ?
C72 H72A 0.98 . ?
C72 H72B 0.98 . ?
C72 H72C 0.98 . ?
Cl1 Mo1 2.407(2) . ?
Cl2 Mo2 2.403(2) . ?
N1 Mo1 1.764(7) . ?
N2 Mo1 1.768(9) . ?
N3 Mo2 1.762(7) . ?
N4 Mo2 1.770(8) . ?
P1 P2 2.153(4) . ?
P1 Mo1 2.549(3) . ?
P2 P3 2.241(3) . ?
P2 Mo1 2.564(2) . ?
P4 P5 2.157(4) . ?
P4 Mo2 2.548(2) . ?
P5 P6 2.250(4) . ?
P5 Mo2 2.555(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C6 C1 N1 120.0(9) . . ?
C6 C1 C2 122.8(8) . . ?
N1 C1 C2 117.2(9) . . ?
C3 C2 C1 116.3(10) . . ?
C3 C2 C7 122.7(10) . . ?
C1 C2 C7 120.9(8) . . ?
C4 C3 C2 121.0(11) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C5 C4 C3 121.9(9) . . ?
C5 C4 H4 119.1 . . ?
C3 C4 H4 119.1 . . ?
C4 C5 C6 120.7(11) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C1 C6 C5 117.2(11) . . ?
C1 C6 C10 121.8(8) . . ?
C5 C6 C10 121.0(11) . . ?
C2 C7 C9 112.8(9) . . ?
C2 C7 C8 111.2(9) . . ?
C9 C7 C8 110.5(10) . . ?
C2 C7 H7 107.4 . . ?
C9 C7 H7 107.4 . . ?
C8 C7 H7 107.4 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C11 110.5(10) . . ?
C6 C10 C12 115.0(10) . . ?
C11 C10 C12 111.9(11) . . ?
C6 C10 H10 106.3 . . ?
C11 C10 H10 106.3 . . ?
C12 C10 H10 106.3 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C18 C13 C14 121.0(10) . . ?
C18 C13 N2 120.9(8) . . ?
C14 C13 N2 118.0(8) . . ?
C15 C14 C13 117.9(10) . . ?
C15 C14 C19 120.4(9) . . ?
C13 C14 C19 121.8(9) . . ?
C14 C15 C16 122.9(10) . . ?
C14 C15 H15 118.5 . . ?
C16 C15 H15 118.5 . . ?
C15 C16 C17 118.0(11) . . ?
C15 C16 H16 121 . . ?
C17 C16 H16 121 . . ?
C18 C17 C16 121.3(11) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C17 C18 C13 118.8(10) . . ?
C17 C18 C22 119.8(10) . . ?
C13 C18 C22 121.4(9) . . ?
C21 C19 C14 112.7(9) . . ?
C21 C19 C20 111.8(9) . . ?
C14 C19 C20 112.4(10) . . ?
C21 C19 H19 106.5 . . ?
C14 C19 H19 106.5 . . ?
C20 C19 H19 106.5 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C24 C22 C18 109.4(8) . . ?
C24 C22 C23 111.2(9) . . ?
C18 C22 C23 113.4(9) . . ?
C24 C22 H22 107.5 . . ?
C18 C22 H22 107.5 . . ?
C23 C22 H22 107.5 . . ?
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 . . ?
C26 C25 C27 110.7(9) . . ?
C26 C25 P1 110.4(6) . . ?
C27 C25 P1 113.2(7) . . ?
C26 C25 H25 107.4 . . ?
C27 C25 H25 107.4 . . ?
P1 C25 H25 107.4 . . ?
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 . . ?
C29 C28 C30 110.8(10) . . ?
C29 C28 P1 111.4(7) . . ?
C30 C28 P1 112.3(7) . . ?
C29 C28 H28 107.4 . . ?
C30 C28 H28 107.4 . . ?
P1 C28 H28 107.4 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C33 110.5(9) . . ?
C32 C31 P3 110.2(7) . . ?
C33 C31 P3 110.6(7) . . ?
C32 C31 H31 108.5 . . ?
C33 C31 H31 108.5 . . ?
P3 C31 H31 108.5 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C35 C34 C36 113.1(8) . . ?
C35 C34 P3 117.4(7) . . ?
C36 C34 P3 110.9(8) . . ?
C35 C34 H34 104.7 . . ?
C36 C34 H34 104.7 . . ?
P3 C34 H34 104.7 . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N3 C37 C38 120.5(8) . . ?
N3 C37 C42 118.8(8) . . ?
C38 C37 C42 120.6(8) . . ?
C39 C38 C37 118.0(9) . . ?
C39 C38 C43 121.6(9) . . ?
C37 C38 C43 120.4(8) . . ?
C40 C39 C38 121.5(10) . . ?
C40 C39 H39 119.2 . . ?
C38 C39 H39 119.2 . . ?
C39 C40 C41 120.4(9) . . ?
C39 C40 H40 119.8 . . ?
C41 C40 H40 119.8 . . ?
C42 C41 C40 120.6(10) . . ?
C42 C41 H41 119.7 . . ?
C40 C41 H41 119.7 . . ?
C41 C42 C37 118.7(9) . . ?
C41 C42 C46 120.5(9) . . ?
C37 C42 C46 120.8(8) . . ?
C45 C43 C38 114.2(8) . . ?
C45 C43 C44 109.0(9) . . ?
C38 C43 C44 109.6(8) . . ?
C45 C43 H43 108 . . ?
C38 C43 H43 108 . . ?
C44 C43 H43 108 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C46 C48 111.3(9) . . ?
C42 C46 C47 109.9(9) . . ?
C48 C46 C47 110.3(9) . . ?
C42 C46 H46 108.4 . . ?
C48 C46 H46 108.4 . . ?
C47 C46 H46 108.4 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
N4 C49 C54 119.6(8) . . ?
N4 C49 C50 118.7(7) . . ?
C54 C49 C50 121.7(8) . . ?
C51 C50 C49 118.7(8) . . ?
C51 C50 C55 120.1(9) . . ?
C49 C50 C55 121.1(8) . . ?
C50 C51 C52 119.3(9) . . ?
C50 C51 H51 120.4 . . ?
C52 C51 H51 120.3 . . ?
C53 C52 C51 120.7(9) . . ?
C53 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
C52 C53 C54 122.7(8) . . ?
C52 C53 H53 118.7 . . ?
C54 C53 H53 118.7 . . ?
C53 C54 C49 116.8(8) . . ?
C53 C54 C58 122.6(8) . . ?
C49 C54 C58 120.6(8) . . ?
C57 C55 C56 112.8(8) . . ?
C57 C55 C50 108.2(7) . . ?
C56 C55 C50 113.5(9) . . ?
C57 C55 H55 107.3 . . ?
C56 C55 H55 107.3 . . ?
C50 C55 H55 107.3 . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C54 C58 C59 110.3(8) . . ?
C54 C58 C60 113.7(9) . . ?
C59 C58 C60 108.9(8) . . ?
C54 C58 H58 107.9 . . ?
C59 C58 H58 107.9 . . ?
C60 C58 H58 107.9 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C63 C61 C62 111.8(9) . . ?
C63 C61 P4 113.6(7) . . ?
C62 C61 P4 111.1(6) . . ?
C63 C61 H61 106.6 . . ?
C62 C61 H61 106.6 . . ?
P4 C61 H61 106.6 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C65 C64 C66 114.3(9) . . ?
C65 C64 P4 114.3(7) . . ?
C66 C64 P4 113.5(8) . . ?
C65 C64 H64 104.4 . . ?
C66 C64 H64 104.4 . . ?
P4 C64 H64 104.4 . . ?
C64 C65 H65A 109.5 . . ?
C64 C65 H65B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
C64 C65 H65C 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C64 C66 H66A 109.5 . . ?
C64 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C64 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C68 C67 C69 110.3(9) . . ?
C68 C67 P6 112.6(8) . . ?
C69 C67 P6 109.2(8) . . ?
C68 C67 H67 108.2 . . ?
C69 C67 H67 108.2 . . ?
P6 C67 H67 108.2 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C71 C70 C72 111.5(10) . . ?
C71 C70 P6 116.3(8) . . ?
C72 C70 P6 110.5(8) . . ?
C71 C70 H70 105.9 . . ?
C72 C70 H70 105.9 . . ?
P6 C70 H70 105.9 . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C1 N1 Mo1 172.0(8) . . ?
C13 N2 Mo1 168.3(6) . . ?
C37 N3 Mo2 157.5(7) . . ?
C49 N4 Mo2 175.3(6) . . ?
C28 P1 C25 111.2(5) . . ?
C28 P1 P2 111.3(4) . . ?
C25 P1 P2 119.0(3) . . ?
C28 P1 Mo1 119.8(4) . . ?
C25 P1 Mo1 122.2(3) . . ?
P2 P1 Mo1 65.46(9) . . ?
P1 P2 P3 103.10(15) . . ?
P1 P2 Mo1 64.74(9) . . ?
P3 P2 Mo1 106.18(11) . . ?
C34 P3 C31 103.4(4) . . ?
C34 P3 P2 97.6(3) . . ?
C31 P3 P2 99.1(3) . . ?
C64 P4 C61 105.9(5) . . ?
C64 P4 P5 127.8(4) . . ?
C61 P4 P5 110.3(3) . . ?
C64 P4 Mo2 121.1(4) . . ?
C61 P4 Mo2 123.0(3) . . ?
P5 P4 Mo2 65.17(9) . . ?
P4 P5 P6 108.01(14) . . ?
P4 P5 Mo2 64.83(9) . . ?
P6 P5 Mo2 108.64(12) . . ?
C67 P6 C70 104.3(5) . . ?
C67 P6 P5 98.0(4) . . ?
C70 P6 P5 95.9(4) . . ?
N1 Mo1 N2 116.2(4) . . ?
N1 Mo1 Cl1 101.2(3) . . ?
N2 Mo1 Cl1 102.5(2) . . ?
N1 Mo1 P1 117.1(3) . . ?
N2 Mo1 P1 121.4(2) . . ?
Cl1 Mo1 P1 89.39(9) . . ?
N1 Mo1 P2 100.7(2) . . ?
N2 Mo1 P2 98.2(2) . . ?
Cl1 Mo1 P2 139.10(9) . . ?
P1 Mo1 P2 49.80(8) . . ?
N3 Mo2 N4 113.5(3) . . ?
N3 Mo2 Cl2 105.5(2) . . ?
N4 Mo2 Cl2 99.2(2) . . ?
N3 Mo2 P4 112.0(3) . . ?
N4 Mo2 P4 129.9(2) . . ?
Cl2 Mo2 P4 88.04(8) . . ?
N3 Mo2 P5 99.1(2) . . ?
N4 Mo2 P5 102.4(2) . . ?
Cl2 Mo2 P5 137.19(8) . . ?
P4 Mo2 P5 49.99(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
C6 C1 C2 C3 1.1(14) . . . . ?
N1 C1 C2 C3 -179.4(8) . . . . ?
C6 C1 C2 C7 177.3(9) . . . . ?
N1 C1 C2 C7 -3.2(13) . . . . ?
C1 C2 C3 C4 -2.0(14) . . . . ?
C7 C2 C3 C4 -178.1(10) . . . . ?
C2 C3 C4 C5 0.3(16) . . . . ?
C3 C4 C5 C6 2.3(17) . . . . ?
N1 C1 C6 C5 -178.1(8) . . . . ?
C2 C1 C6 C5 1.4(14) . . . . ?
N1 C1 C6 C10 1.8(14) . . . . ?
C2 C1 C6 C10 -178.7(9) . . . . ?
C4 C5 C6 C1 -3.1(15) . . . . ?
C4 C5 C6 C10 177.0(10) . . . . ?
C3 C2 C7 C9 -35.7(14) . . . . ?
C1 C2 C7 C9 148.4(9) . . . . ?
C3 C2 C7 C8 89.1(11) . . . . ?
C1 C2 C7 C8 -86.9(11) . . . . ?
C1 C6 C10 C11 92.4(11) . . . . ?
C5 C6 C10 C11 -87.7(12) . . . . ?
C1 C6 C10 C12 -139.7(10) . . . . ?
C5 C6 C10 C12 40.2(14) . . . . ?
C18 C13 C14 C15 3.7(14) . . . . ?
N2 C13 C14 C15 -173.1(8) . . . . ?
C18 C13 C14 C19 -176.4(9) . . . . ?
N2 C13 C14 C19 6.8(13) . . . . ?
C13 C14 C15 C16 -1.1(15) . . . . ?
C19 C14 C15 C16 179.0(10) . . . . ?
C14 C15 C16 C17 -2.3(16) . . . . ?
C15 C16 C17 C18 3.2(16) . . . . ?
C16 C17 C18 C13 -0.7(15) . . . . ?
C16 C17 C18 C22 178.4(9) . . . . ?
C14 C13 C18 C17 -2.8(14) . . . . ?
N2 C13 C18 C17 174.0(8) . . . . ?
C14 C13 C18 C22 178.0(8) . . . . ?
N2 C13 C18 C22 -5.2(13) . . . . ?
C15 C14 C19 C21 84.2(13) . . . . ?
C13 C14 C19 C21 -95.7(11) . . . . ?
C15 C14 C19 C20 -43.3(14) . . . . ?
C13 C14 C19 C20 136.8(10) . . . . ?
C17 C18 C22 C24 -83.1(12) . . . . ?
C13 C18 C22 C24 96.1(11) . . . . ?
C17 C18 C22 C23 41.7(13) . . . . ?
C13 C18 C22 C23 -139.1(10) . . . . ?
N3 C37 C38 C39 -179.4(9) . . . . ?
C42 C37 C38 C39 -1.1(14) . . . . ?
N3 C37 C38 C43 -1.6(14) . . . . ?
C42 C37 C38 C43 176.6(9) . . . . ?
C37 C38 C39 C40 -0.2(16) . . . . ?
C43 C38 C39 C40 -177.9(10) . . . . ?
C38 C39 C40 C41 0.1(18) . . . . ?
C39 C40 C41 C42 1.4(18) . . . . ?
C40 C41 C42 C37 -2.6(16) . . . . ?
C40 C41 C42 C46 178.0(10) . . . . ?
N3 C37 C42 C41 -179.2(9) . . . . ?
C38 C37 C42 C41 2.5(15) . . . . ?
N3 C37 C42 C46 0.1(14) . . . . ?
C38 C37 C42 C46 -178.1(9) . . . . ?
C39 C38 C43 C45 -23.5(14) . . . . ?
C37 C38 C43 C45 158.9(10) . . . . ?
C39 C38 C43 C44 99.1(11) . . . . ?
C37 C38 C43 C44 -78.6(11) . . . . ?
C41 C42 C46 C48 58.1(13) . . . . ?
C37 C42 C46 C48 -121.3(10) . . . . ?
C41 C42 C46 C47 -64.5(12) . . . . ?
C37 C42 C46 C47 116.2(10) . . . . ?
N4 C49 C50 C51 -178.8(8) . . . . ?
C54 C49 C50 C51 0.0(13) . . . . ?
N4 C49 C50 C55 -2.4(12) . . . . ?
C54 C49 C50 C55 176.4(8) . . . . ?
C49 C50 C51 C52 0.1(13) . . . . ?
C55 C50 C51 C52 -176.4(8) . . . . ?
C50 C51 C52 C53 1.3(14) . . . . ?
C51 C52 C53 C54 -2.8(15) . . . . ?
C52 C53 C54 C49 2.8(14) . . . . ?
C52 C53 C54 C58 -178.2(9) . . . . ?
N4 C49 C54 C53 177.5(8) . . . . ?
C50 C49 C54 C53 -1.3(13) . . . . ?
N4 C49 C54 C58 -1.6(13) . . . . ?
C50 C49 C54 C58 179.7(8) . . . . ?
C51 C50 C55 C57 94.5(11) . . . . ?
C49 C50 C55 C57 -81.8(10) . . . . ?
C51 C50 C55 C56 -31.5(12) . . . . ?
C49 C50 C55 C56 152.1(9) . . . . ?
C53 C54 C58 C59 98.5(10) . . . . ?
C49 C54 C58 C59 -82.5(10) . . . . ?
C53 C54 C58 C60 -24.1(14) . . . . ?
C49 C54 C58 C60 154.9(9) . . . . ?
C18 C13 N2 Mo1 99(3) . . . . ?
C14 C13 N2 Mo1 -84(3) . . . . ?
C38 C37 N3 Mo2 -66.4(19) . . . . ?
C42 C37 N3 Mo2 115.3(15) . . . . ?
C29 C28 P1 C25 142.8(9) . . . . ?
C30 C28 P1 C25 -92.3(9) . . . . ?
C29 C28 P1 P2 -82.1(9) . . . . ?
C30 C28 P1 P2 42.8(9) . . . . ?
C29 C28 P1 Mo1 -9.0(10) . . . . ?
C30 C28 P1 Mo1 115.9(8) . . . . ?
C26 C25 P1 C28 -89.4(7) . . . . ?
C27 C25 P1 C28 35.4(9) . . . . ?
C26 C25 P1 P2 139.3(5) . . . . ?
C27 C25 P1 P2 -95.9(7) . . . . ?
C26 C25 P1 Mo1 61.5(7) . . . . ?
C27 C25 P1 Mo1 -173.7(6) . . . . ?
C35 C34 P3 C31 32.9(9) . . . . ?
C36 C34 P3 C31 -99.3(7) . . . . ?
C35 C34 P3 P2 -68.5(8) . . . . ?
C36 C34 P3 P2 159.4(6) . . . . ?
C32 C31 P3 C34 -165.9(8) . . . . ?
C33 C31 P3 C34 71.7(9) . . . . ?
C32 C31 P3 P2 -65.7(8) . . . . ?
C33 C31 P3 P2 171.9(7) . . . . ?
C65 C64 P4 C61 -174.0(8) . . . . ?
C66 C64 P4 C61 52.6(9) . . . . ?
C65 C64 P4 P5 53.5(10) . . . . ?
C66 C64 P4 P5 -80.0(9) . . . . ?
C65 C64 P4 Mo2 -27.7(10) . . . . ?
C66 C64 P4 Mo2 -161.2(7) . . . . ?
C63 C61 P4 C64 -99.0(8) . . . . ?
C62 C61 P4 C64 133.8(8) . . . . ?
C63 C61 P4 P5 42.6(8) . . . . ?
C62 C61 P4 P5 -84.5(7) . . . . ?
C63 C61 P4 Mo2 115.5(7) . . . . ?
C62 C61 P4 Mo2 -11.6(9) . . . . ?
C68 C67 P6 C70 -166.0(8) . . . . ?
C69 C67 P6 C70 71.1(9) . . . . ?
C68 C67 P6 P5 -67.8(8) . . . . ?
C69 C67 P6 P5 169.3(8) . . . . ?
C71 C70 P6 C67 33.6(10) . . . . ?
C72 C70 P6 C67 -94.8(9) . . . . ?
C71 C70 P6 P5 -66.2(9) . . . . ?
C72 C70 P6 P5 165.4(7) . . . . ?
C13 N2 Mo1 N1 -11(3) . . . . ?
C13 N2 Mo1 Cl1 99(3) . . . . ?
C13 N2 Mo1 P1 -164(3) . . . . ?
C13 N2 Mo1 P2 -117(3) . . . . ?
C37 N3 Mo2 N4 -4.4(17) . . . . ?
C37 N3 Mo2 Cl2 103.1(16) . . . . ?
C37 N3 Mo2 P4 -162.7(15) . . . . ?
C37 N3 Mo2 P5 -112.3(16) . . . . ?


_vrf_PLAT973_I                   
;
PROBLEM: Check Calcd Positive Resid. Density on       Mo1       2.48 eA-3  
RESPONSE:Those electron density maxima on Mo1 and Mo2 
are accompanied with deep holes and most likely are artifacts.
;
# end Validation Reply Form

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

data_global_CCDC3
_database_code_depnum_ccdc_archive 'CCDC 1838376'
_audit_update_record             
;
2018-07-04 deposited with the CCDC.
2018-07-05 downloaded from the CCDC.
;

#------------------ AUDIT DETAILS -------------------------------------------#

_audit_creation_date             2018-07-03
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C40 H72 Cl Mo N4 P3'
_chemical_formula_sum            'C40 H72 Cl Mo N4 P3'
_chemical_formula_weight         833.31

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0012(10)
_cell_length_b                   20.8791(14)
_cell_length_c                   22.0534(14)
_cell_angle_alpha                105.878(5)
_cell_angle_beta                 102.963(6)
_cell_angle_gamma                102.300(7)
_cell_volume                     4540.1(6)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    28474
_cell_measurement_theta_min      3.55
_cell_measurement_theta_max      29.62
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_exptl_crystal_density_diffrn    1.219
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1776

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    0.484
_exptl_absorpt_correction_type   none
_shelx_estimated_absorpt_T_min   0.893
_shelx_estimated_absorpt_T_max   0.901

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_diffrn_source_type              ?
_diffrn_source_target            ?
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_monochromator  'parabolic x-ray mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 217 frames, detector distance = 100 mm
;
_diffrn_reflns_av_R_equivalents  0.0319
_diffrn_reflns_av_unetI/netI     0.036
_diffrn_reflns_number            40229
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         3.041
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_full        26
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.98
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.98
_diffrn_reflns_point_group_measured_fraction_max 0.983
_reflns_Friedel_coverage         0
_reflns_number_total             21582
_reflns_number_gt                17464
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_reduction        
;
X-Area Integrate 1.72.0.0 (STOE, 2018)
X-Area X-Red32 1.63.4.0 (STOE, 2017) 
;
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0597P)²+4.1319P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         21582
_refine_ls_number_parameters     901
_refine_ls_number_restraints     12
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0428
_refine_ls_wR_factor_ref         0.1162
_refine_ls_wR_factor_gt          0.1089
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_restrained_S_all      1.05
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.973
_refine_diff_density_min         -1.584
_refine_diff_density_rms         0.08

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Mo Mo -1.6832 0.6857 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mo1 Mo 0.24326(2) 0.92738(2) 0.76988(2) 0.01974(5) Uani 1 1 d . . . . .
Mo2 Mo 0.42357(2) 0.48624(2) 0.22735(2) 0.02195(6) Uani 1 1 d . . . . .
N1 N 0.2959(2) 0.95291(11) 0.70752(10) 0.0250(4) Uani 1 1 d . . . . .
N2 N 0.3183(2) 0.99063(11) 0.84909(10) 0.0236(4) Uani 1 1 d . . . . .
N3 N -0.2284(2) 0.89524(12) 0.63732(11) 0.0289(5) Uani 1 1 d . . . . .
N4 N -0.0176(2) 1.00455(11) 0.64674(11) 0.0268(4) Uani 1 1 d . . . . .
N5 N 0.4019(2) 0.56052(11) 0.28160(11) 0.0260(4) Uani 1 1 d . . . . .
N6 N 0.3738(2) 0.47845(10) 0.14329(10) 0.0248(4) Uani 1 1 d . . . . .
N7 N 0.7734(3) 0.65935(13) 0.32956(14) 0.0447(6) Uani 1 1 d D . . . .
N8 N 0.9050(2) 0.56833(13) 0.36517(11) 0.0351(5) Uani 1 1 d D . . . .
Cl1 Cl 0.34191(6) 0.83579(3) 0.76966(3) 0.03058(13) Uani 1 1 d . . . . .
Cl2 Cl 0.25458(6) 0.39975(3) 0.23661(4) 0.03270(14) Uani 1 1 d . . . . .
P1 P 0.03254(6) 0.84622(3) 0.76852(3) 0.02314(12) Uani 1 1 d . . . . .
P2 P 0.01745(6) 0.94170(3) 0.75183(3) 0.02456(10) Uani 1 1 d . . . . .
P3 P -0.06814(7) 0.92074(3) 0.64367(3) 0.02653(10) Uani 1 1 d . . . . .
P4 P 0.57335(6) 0.40981(3) 0.24128(3) 0.02370(13) Uani 1 1 d . . . . .
P5 P 0.66551(6) 0.51263(3) 0.24417(3) 0.02456(10) Uani 1 1 d . . . . .
P6 P 0.76007(7) 0.58591(3) 0.34877(3) 0.02653(10) Uani 1 1 d . . . . .
C1 C 0.3479(2) 0.97654(14) 0.66307(12) 0.0261(5) Uani 1 1 d . . . . .
C2 C 0.3005(3) 0.93612(15) 0.59477(13) 0.0295(5) Uani 1 1 d . . . . .
C3 C 0.3517(3) 0.96291(17) 0.55135(14) 0.0367(6) Uani 1 1 d . . . . .
H3 H 0.320939 0.936822 0.505433 0.044 Uiso 1 1 calc R U . . .
C4 C 0.4458(3) 1.02635(17) 0.57358(15) 0.0386(7) Uani 1 1 d . . . . .
H4 H 0.477564 1.044133 0.542988 0.046 Uiso 1 1 calc R U . . .
C5 C 0.4941(3) 1.06418(16) 0.64059(15) 0.0353(6) Uani 1 1 d . . . . .
H5 H 0.560148 1.107433 0.655526 0.042 Uiso 1 1 calc R U . . .
C6 C 0.4478(3) 1.04013(14) 0.68634(13) 0.0296(5) Uani 1 1 d . . . . .
C7 C 0.2046(3) 0.86436(15) 0.57149(13) 0.0322(6) Uani 1 1 d . . . . .
H7 H 0.147769 0.865162 0.601133 0.039 Uiso 1 1 calc R U . . .
C8 C 0.1155(3) 0.84105(17) 0.50051(15) 0.0420(7) Uani 1 1 d . . . . .
H8A H 0.056419 0.794297 0.489095 0.063 Uiso 1 1 calc R U . . .
H8B H 0.064321 0.873656 0.496714 0.063 Uiso 1 1 calc R U . . .
H8C H 0.168597 0.840272 0.470244 0.063 Uiso 1 1 calc R U . . .
C9 C 0.2798(3) 0.81140(17) 0.57979(15) 0.0396(7) Uani 1 1 d . . . . .
H9A H 0.21799 0.764762 0.564761 0.059 Uiso 1 1 calc R U . . .
H9B H 0.340577 0.811607 0.553421 0.059 Uiso 1 1 calc R U . . .
H9C H 0.328589 0.824143 0.626479 0.059 Uiso 1 1 calc R U . . .
C10 C 0.5020(3) 1.08232(14) 0.75945(14) 0.0328(6) Uani 1 1 d . . . . .
H10 H 0.481722 1.049927 0.784279 0.039 Uiso 1 1 calc R U . . .
C11 C 0.6503(3) 1.11421(17) 0.78185(17) 0.0452(7) Uani 1 1 d . . . . .
H11A H 0.680333 1.140837 0.829267 0.068 Uiso 1 1 calc R U . . .
H11B H 0.691988 1.076971 0.773304 0.068 Uiso 1 1 calc R U . . .
H11C H 0.673561 1.145205 0.757312 0.068 Uiso 1 1 calc R U . . .
C12 C 0.4340(4) 1.13834(18) 0.77692(17) 0.0482(8) Uani 1 1 d . . . . .
H12A H 0.47004 1.165125 0.824266 0.072 Uiso 1 1 calc R U . . .
H12B H 0.44819 1.169571 0.751479 0.072 Uiso 1 1 calc R U . . .
H12C H 0.340299 1.116291 0.766236 0.072 Uiso 1 1 calc R U . . .
C13 C 0.4051(2) 1.05327(13) 0.89434(12) 0.0251(5) Uani 1 1 d . . . . .
C14 C 0.5403(3) 1.05867(15) 0.91446(13) 0.0302(5) Uani 1 1 d . . . . .
C15 C 0.6252(3) 1.12281(16) 0.95663(14) 0.0370(6) Uani 1 1 d . . . . .
H15 H 0.715975 1.127918 0.970624 0.044 Uiso 1 1 calc R U . . .
C16 C 0.5806(3) 1.17969(16) 0.97887(15) 0.0418(7) Uani 1 1 d . . . . .
H16 H 0.64103 1.223432 1.006546 0.05 Uiso 1 1 calc R U . . .
C17 C 0.4493(3) 1.17279(14) 0.96090(14) 0.0350(6) Uani 1 1 d . . . . .
H17 H 0.419995 1.211763 0.977585 0.042 Uiso 1 1 calc R U . . .
C18 C 0.3577(3) 1.10983(14) 0.91867(12) 0.0288(5) Uani 1 1 d . . . . .
C19 C 0.5867(3) 0.99496(15) 0.89194(13) 0.0324(6) Uani 1 1 d . . . . .
H19 H 0.538757 0.970287 0.843923 0.039 Uiso 1 1 calc R U . . .
C20 C 0.7326(3) 1.01126(19) 0.89937(17) 0.0471(8) Uani 1 1 d . . . . .
H20A H 0.754408 0.967705 0.88387 0.071 Uiso 1 1 calc R U . . .
H20B H 0.754509 1.040429 0.873021 0.071 Uiso 1 1 calc R U . . .
H20C H 0.78254 1.036075 0.945972 0.071 Uiso 1 1 calc R U . . .
C21 C 0.5504(3) 0.94466(17) 0.92883(15) 0.0420(7) Uani 1 1 d . . . . .
H21A H 0.580682 0.903886 0.913963 0.063 Uiso 1 1 calc R U . . .
H21B H 0.5919 0.968265 0.976463 0.063 Uiso 1 1 calc R U . . .
H21C H 0.455476 0.929737 0.919612 0.063 Uiso 1 1 calc R U . . .
C22 C 0.2131(3) 1.10332(14) 0.90170(13) 0.0305(5) Uani 1 1 d . . . . .
H22 H 0.165135 1.055681 0.869072 0.037 Uiso 1 1 calc R U . . .
C23 C 0.1673(3) 1.11011(16) 0.96353(15) 0.0395(7) Uani 1 1 d . . . . .
H23A H 0.073903 1.105805 0.951807 0.059 Uiso 1 1 calc R U . . .
H23B H 0.183113 1.073208 0.98095 0.059 Uiso 1 1 calc R U . . .
H23C H 0.215877 1.155648 0.99723 0.059 Uiso 1 1 calc R U . . .
C24 C 0.1778(3) 1.15605(17) 0.87001(16) 0.0415(7) Uani 1 1 d . . . . .
H24A H 0.083764 1.149668 0.860062 0.062 Uiso 1 1 calc R U . . .
H24B H 0.225193 1.203351 0.900608 0.062 Uiso 1 1 calc R U . . .
H24C H 0.201942 1.148981 0.829019 0.062 Uiso 1 1 calc R U . . .
C25 C -0.0441(2) 0.75978(13) 0.69981(13) 0.0273(5) Uani 1 1 d . . . . .
C26 C -0.1931(3) 0.74150(14) 0.67554(14) 0.0324(6) Uani 1 1 d . . . . .
H26A H -0.228281 0.739352 0.712244 0.049 Uiso 1 1 calc R U . . .
H26B H -0.217865 0.777257 0.658799 0.049 Uiso 1 1 calc R U . . .
H26C H -0.228396 0.696193 0.64004 0.049 Uiso 1 1 calc R U . . .
C27 C -0.0030(3) 0.70343(14) 0.72487(15) 0.0348(6) Uani 1 1 d . . . . .
H27A H -0.037774 0.700039 0.761441 0.052 Uiso 1 1 calc R U . . .
H27B H -0.037365 0.658507 0.688834 0.052 Uiso 1 1 calc R U . . .
H27C H 0.092441 0.71583 0.740291 0.052 Uiso 1 1 calc R U . . .
C28 C 0.0120(3) 0.76330(14) 0.64302(14) 0.0327(6) Uani 1 1 d . . . . .
H28A H 0.107289 0.77501 0.658955 0.049 Uiso 1 1 calc R U . . .
H28B H -0.02288 0.718034 0.60745 0.049 Uiso 1 1 calc R U . . .
H28C H -0.012349 0.799098 0.62621 0.049 Uiso 1 1 calc R U . . .
C29 C 0.0043(3) 0.84631(14) 0.85009(13) 0.0283(5) Uani 1 1 d . . . . .
C30 C 0.1008(3) 0.81362(17) 0.88343(15) 0.0392(7) Uani 1 1 d . . . . .
H30A H 0.083186 0.76515 0.855686 0.059 Uiso 1 1 calc R U . . .
H30B H 0.190211 0.839845 0.889104 0.059 Uiso 1 1 calc R U . . .
H30C H 0.090539 0.815038 0.92674 0.059 Uiso 1 1 calc R U . . .
C31 C 0.0344(3) 0.92155(14) 0.89444(13) 0.0330(6) Uani 1 1 d . . . . .
H31A H 0.123713 0.947362 0.899536 0.05 Uiso 1 1 calc R U . . .
H31B H -0.026915 0.943201 0.874385 0.05 Uiso 1 1 calc R U . . .
H31C H 0.025687 0.922417 0.937899 0.05 Uiso 1 1 calc R U . . .
C32 C -0.1359(3) 0.80682(16) 0.84275(15) 0.0357(6) Uani 1 1 d . . . . .
H32A H -0.156478 0.758337 0.814322 0.054 Uiso 1 1 calc R U . . .
H32B H -0.144028 0.808071 0.886378 0.054 Uiso 1 1 calc R U . . .
H32C H -0.19663 0.828855 0.822865 0.054 Uiso 1 1 calc R U . . .
C33 C -0.3124(3) 0.84417(15) 0.57304(14) 0.0340(6) Uani 1 1 d . . . . .
H33A H -0.385345 0.813198 0.580268 0.041 Uiso 1 1 calc R U . . .
H33B H -0.261161 0.815009 0.553838 0.041 Uiso 1 1 calc R U . . .
C34 C -0.3681(3) 0.87662(18) 0.52383(16) 0.0448(7) Uani 1 1 d . . . . .
H34A H -0.422765 0.839773 0.482371 0.067 Uiso 1 1 calc R U . . .
H34B H -0.421037 0.904631 0.541861 0.067 Uiso 1 1 calc R U . . .
H34C H -0.296703 0.906444 0.515399 0.067 Uiso 1 1 calc R U . . .
C35 C -0.2957(3) 0.92989(15) 0.68086(15) 0.0326(6) Uani 1 1 d . . . . .
H35A H -0.35987 0.946572 0.654903 0.039 Uiso 1 1 calc R U . . .
H35B H -0.230946 0.97117 0.716244 0.039 Uiso 1 1 calc R U . . .
C36 C -0.3652(3) 0.88432(18) 0.71218(17) 0.0453(7) Uani 1 1 d . . . . .
H36A H -0.407468 0.910821 0.740362 0.068 Uiso 1 1 calc R U . . .
H36B H -0.431234 0.843884 0.677595 0.068 Uiso 1 1 calc R U . . .
H36C H -0.302135 0.868516 0.739021 0.068 Uiso 1 1 calc R U . . .
C37 C -0.0383(3) 1.06498(13) 0.69027(13) 0.0304(5) Uani 1 1 d . . . . .
H37A H 0.04333 1.103938 0.707297 0.036 Uiso 1 1 calc R U . . .
H37B H -0.057118 1.053634 0.728593 0.036 Uiso 1 1 calc R U . . .
C38 C -0.1496(3) 1.08927(17) 0.65738(16) 0.0405(7) Uani 1 1 d . . . . .
H38A H -0.157398 1.129867 0.68963 0.061 Uiso 1 1 calc R U . . .
H38B H -0.130911 1.101932 0.620081 0.061 Uiso 1 1 calc R U . . .
H38C H -0.231517 1.051549 0.64141 0.061 Uiso 1 1 calc R U . . .
C39 C 0.0130(3) 1.01382(14) 0.58716(13) 0.0306(5) Uani 1 1 d . . . . .
H39A H -0.063613 1.020375 0.558764 0.037 Uiso 1 1 calc R U . . .
H39B H 0.028475 0.97082 0.561878 0.037 Uiso 1 1 calc R U . . .
C40 C 0.1300(3) 1.07456(16) 0.60217(16) 0.0375(6) Uani 1 1 d . . . . .
H40A H 0.144761 1.077723 0.560743 0.056 Uiso 1 1 calc R U . . .
H40B H 0.114719 1.117587 0.626225 0.056 Uiso 1 1 calc R U . . .
H40C H 0.206901 1.067981 0.629342 0.056 Uiso 1 1 calc R U . . .
C41 C 0.3697(2) 0.61726(13) 0.31685(13) 0.0262(5) Uani 1 1 d . . . . .
C42 C 0.3019(2) 0.65371(13) 0.28198(14) 0.0292(5) Uani 1 1 d . . . . .
C43 C 0.2778(3) 0.71270(15) 0.31930(16) 0.0365(6) Uani 1 1 d . . . . .
H43 H 0.234689 0.738552 0.297203 0.044 Uiso 1 1 calc R U . . .
C44 C 0.3146(3) 0.73436(16) 0.38716(16) 0.0427(7) Uani 1 1 d . . . . .
H44 H 0.298125 0.775185 0.41122 0.051 Uiso 1 1 calc R U . . .
C45 C 0.3758(3) 0.69698(16) 0.42084(15) 0.0386(7) Uani 1 1 d . . . . .
H45 H 0.397824 0.711611 0.467678 0.046 Uiso 1 1 calc R U . . .
C46 C 0.4053(3) 0.63837(14) 0.38693(13) 0.0302(5) Uani 1 1 d . . . . .
C47 C 0.2566(3) 0.62773(14) 0.20716(14) 0.0309(5) Uani 1 1 d . . . . .
H47 H 0.326645 0.610843 0.191856 0.037 Uiso 1 1 calc R U . . .
C48 C 0.1325(3) 0.56567(15) 0.17993(15) 0.0362(6) Uani 1 1 d . . . . .
H48A H 0.105121 0.549827 0.131509 0.054 Uiso 1 1 calc R U . . .
H48B H 0.150259 0.527625 0.194964 0.054 Uiso 1 1 calc R U . . .
H48C H 0.062903 0.579944 0.195928 0.054 Uiso 1 1 calc R U . . .
C49 C 0.2329(4) 0.68380(17) 0.17691(18) 0.0454(8) Uani 1 1 d . . . . .
H49A H 0.203936 0.663305 0.128587 0.068 Uiso 1 1 calc R U . . .
H49B H 0.165696 0.702122 0.191686 0.068 Uiso 1 1 calc R U . . .
H49C H 0.314153 0.721732 0.191173 0.068 Uiso 1 1 calc R U . . .
C50 C 0.4681(3) 0.59590(14) 0.42281(14) 0.0330(6) Uani 1 1 d . . . . .
H50 H 0.520162 0.574106 0.39605 0.04 Uiso 1 1 calc R U . A 1
C52 C 0.5614(3) 0.63880(17) 0.49237(15) 0.0439(7) Uani 1 1 d . . . . .
H52A H 0.598144 0.60795 0.512442 0.066 Uiso 1 1 calc R U . . .
H52B H 0.632153 0.67415 0.489328 0.066 Uiso 1 1 calc R U . . .
H52C H 0.513597 0.661655 0.519715 0.066 Uiso 1 1 calc R U . . .
C53 C 0.3115(2) 0.48959(13) 0.08632(12) 0.0250(5) Uani 1 1 d . . . . .
C54 C 0.3660(3) 0.54983(13) 0.07255(12) 0.0266(5) Uani 1 1 d . . . . .
C55 C 0.2952(3) 0.55994(14) 0.01643(14) 0.0318(6) Uani 1 1 d . . . . .
H55 H 0.328203 0.600536 0.00658 0.038 Uiso 1 1 calc R U . . .
C56 C 0.1779(3) 0.51185(16) -0.02506(14) 0.0363(6) Uani 1 1 d . . . . .
H56 H 0.130906 0.520056 -0.062512 0.044 Uiso 1 1 calc R U . . .
C57 C 0.1297(3) 0.45250(15) -0.01207(14) 0.0346(6) Uani 1 1 d . . . . .
H57 H 0.050255 0.419554 -0.041415 0.042 Uiso 1 1 calc R U . . .
C58 C 0.1945(3) 0.43935(14) 0.04320(13) 0.0295(5) Uani 1 1 d . . . . .
C59 C 0.5014(3) 0.59808(14) 0.11398(13) 0.0289(5) Uani 1 1 d . . . . .
H59 H 0.512418 0.600618 0.160919 0.035 Uiso 1 1 calc R U . . .
C60 C 0.6049(3) 0.56714(16) 0.09127(14) 0.0343(6) Uani 1 1 d . . . . .
H60A H 0.692041 0.598267 0.117985 0.051 Uiso 1 1 calc R U . . .
H60B H 0.595322 0.521462 0.096695 0.051 Uiso 1 1 calc R U . . .
H60C H 0.593344 0.561944 0.044627 0.051 Uiso 1 1 calc R U . . .
C61 C 0.5238(3) 0.67237(15) 0.11201(17) 0.0413(7) Uani 1 1 d . . . . .
H61A H 0.61239 0.700615 0.139557 0.062 Uiso 1 1 calc R U . . .
H61B H 0.51281 0.671253 0.066353 0.062 Uiso 1 1 calc R U . . .
H61C H 0.460465 0.692755 0.12886 0.062 Uiso 1 1 calc R U . . .
C62 C 0.1424(3) 0.37227(14) 0.05541(15) 0.0355(6) Uani 1 1 d . . . . .
H62 H 0.201382 0.374402 0.098084 0.043 Uiso 1 1 calc R U . . .
C63 C 0.1475(4) 0.30999(18) 0.0008(2) 0.0624(11) Uani 1 1 d . . . . .
H63A H 0.113583 0.266912 0.00915 0.094 Uiso 1 1 calc R U . . .
H63B H 0.094232 0.308049 -0.04209 0.094 Uiso 1 1 calc R U . . .
H63C H 0.237982 0.315192 0.000469 0.094 Uiso 1 1 calc R U . . .
C64 C 0.0060(4) 0.36313(19) 0.0623(2) 0.0571(10) Uani 1 1 d . . . . .
H64A H -0.023388 0.319201 0.070055 0.086 Uiso 1 1 calc R U . . .
H64B H 0.00718 0.401956 0.099567 0.086 Uiso 1 1 calc R U . . .
H64C H -0.053743 0.362328 0.021557 0.086 Uiso 1 1 calc R U . . .
C65 C 0.5779(3) 0.34300(13) 0.16465(13) 0.0274(5) Uani 1 1 d . . . . .
C66 C 0.5804(3) 0.37618(15) 0.11077(14) 0.0367(6) Uani 1 1 d . . . . .
H66A H 0.503696 0.392841 0.101843 0.055 Uiso 1 1 calc R U . . .
H66B H 0.659764 0.415439 0.12573 0.055 Uiso 1 1 calc R U . . .
H66C H 0.579439 0.341484 0.070284 0.055 Uiso 1 1 calc R U . . .
C67 C 0.4526(3) 0.28223(15) 0.13992(15) 0.0394(7) Uani 1 1 d . . . . .
H67A H 0.376792 0.299764 0.131853 0.059 Uiso 1 1 calc R U . . .
H67B H 0.45096 0.248395 0.098737 0.059 Uiso 1 1 calc R U . . .
H67C H 0.449894 0.259667 0.17335 0.059 Uiso 1 1 calc R U . . .
C68 C 0.6983(3) 0.31743(15) 0.17774(15) 0.0354(6) Uani 1 1 d . . . . .
H68A H 0.777192 0.357064 0.193482 0.053 Uiso 1 1 calc R U . . .
H68B H 0.696887 0.295052 0.211372 0.053 Uiso 1 1 calc R U . . .
H68C H 0.697954 0.283781 0.136759 0.053 Uiso 1 1 calc R U . . .
C69 C 0.6072(3) 0.38497(13) 0.31808(13) 0.0270(5) Uani 1 1 d . . . . .
C70 C 0.5227(3) 0.31056(14) 0.30300(15) 0.0345(6) Uani 1 1 d . . . . .
H70A H 0.43075 0.307016 0.28455 0.052 Uiso 1 1 calc R U . . .
H70B H 0.548822 0.27781 0.270959 0.052 Uiso 1 1 calc R U . . .
H70C H 0.534384 0.299292 0.343853 0.052 Uiso 1 1 calc R U . . .
C71 C 0.5653(3) 0.43503(15) 0.36915(13) 0.0324(6) Uani 1 1 d . . . . .
H71A H 0.618336 0.482931 0.379412 0.049 Uiso 1 1 calc R U . . .
H71B H 0.473064 0.431083 0.350967 0.049 Uiso 1 1 calc R U . . .
H71C H 0.577734 0.422959 0.409583 0.049 Uiso 1 1 calc R U . . .
C72 C 0.7513(3) 0.39094(16) 0.34700(14) 0.0350(6) Uani 1 1 d . . . . .
H72A H 0.804859 0.438565 0.356549 0.053 Uiso 1 1 calc R U . . .
H72B H 0.763315 0.379781 0.387912 0.053 Uiso 1 1 calc R U . . .
H72C H 0.777753 0.358299 0.315018 0.053 Uiso 1 1 calc R U . . .
C74 C 0.6441(4) 0.74310(19) 0.3259(2) 0.0575(10) Uani 1 1 d . . . . .
H74A H 0.618996 0.779652 0.354463 0.086 Uiso 1 1 calc R U . B 1
H74B H 0.691462 0.762668 0.299294 0.086 Uiso 1 1 calc R U . B 1
H74C H 0.565702 0.705579 0.296634 0.086 Uiso 1 1 calc R U . B 1
C80 C 1.0213(4) 0.4911(2) 0.3090(2) 0.0607(11) Uani 1 1 d . . . . .
H80A H 1.075743 0.488201 0.279375 0.091 Uiso 1 1 calc R U . C 1
H80B H 1.069059 0.48888 0.351286 0.091 Uiso 1 1 calc R U . C 1
H80C H 0.940927 0.45211 0.288876 0.091 Uiso 1 1 calc R U . C 1
C51 C 0.3635(3) 0.53677(16) 0.42649(16) 0.0428(7) Uani 1 1 d . . . D 1
H51A H 0.405594 0.509311 0.44922 0.064 Uiso 1 1 calc R U . D 1
H51B H 0.309778 0.506745 0.381668 0.064 Uiso 1 1 calc R U . D 1
H51C H 0.308267 0.556404 0.450939 0.064 Uiso 1 1 calc R U . D 1
C73 C 0.7311(3) 0.71435(15) 0.36819(16) 0.0408(7) Uani 1 1 d . . . E 1
H73A H 0.808949 0.752797 0.398347 0.049 Uiso 1 1 calc R U . E 1
H73B H 0.683273 0.695744 0.395688 0.049 Uiso 1 1 calc R U . E 1
C75 C 0.8248(3) 0.67409(17) 0.27685(14) 0.0335(9) Uani 0.753(5) 1 d D . P E 1
H75A H 0.759404 0.687349 0.247811 0.04 Uiso 0.753(5) 1 calc R U P E 1
H75B H 0.83707 0.630987 0.249654 0.04 Uiso 0.753(5) 1 calc R U P E 1
C76 C 0.9522(3) 0.7312(2) 0.3023(2) 0.0469(12) Uani 0.753(5) 1 d D . P E 1
H76A H 0.981984 0.737186 0.265007 0.07 Uiso 0.753(5) 1 calc R U P E 1
H76B H 1.017656 0.718641 0.33134 0.07 Uiso 0.753(5) 1 calc R U P E 1
H76C H 0.939981 0.774754 0.327218 0.07 Uiso 0.753(5) 1 calc R U P E 1
C77 C 0.9654(5) 0.5742(3) 0.43403(16) 0.0623(16) Uani 0.753(5) 1 d D . P E 1
H77A H 1.017067 0.540723 0.433719 0.075 Uiso 0.753(5) 1 calc R U P E 1
H77B H 0.895255 0.560445 0.453342 0.075 Uiso 0.753(5) 1 calc R U P E 1
C78 C 1.0523(7) 0.6452(3) 0.4778(2) 0.113(3) Uani 0.753(5) 1 d D . P E 1
H78A H 1.105053 0.641986 0.518466 0.17 Uiso 0.753(5) 1 calc R U P E 1
H78B H 0.998833 0.676021 0.488903 0.17 Uiso 0.753(5) 1 calc R U P E 1
H78C H 1.109811 0.663921 0.454761 0.17 Uiso 0.753(5) 1 calc R U P E 1
C79 C 0.9874(3) 0.55912(15) 0.32076(16) 0.0371(6) Uani 1 1 d . . . F 1
H79A H 1.069234 0.598122 0.340073 0.045 Uiso 1 1 calc R U . F 1
H79B H 0.941216 0.561385 0.277718 0.045 Uiso 1 1 calc R U . F 1
C75A C 0.8961(6) 0.6964(6) 0.3222(4) 0.056(4) Uani 0.247(5) 1 d D . P E 2
H75C H 0.966195 0.677769 0.340313 0.067 Uiso 0.247(5) 1 calc R U P E 2
H75D H 0.919472 0.746226 0.349012 0.067 Uiso 0.247(5) 1 calc R U P E 2
C76A C 0.8920(12) 0.6910(7) 0.2524(5) 0.055(4) Uani 0.247(5) 1 d D . P E 2
H76D H 0.970208 0.724078 0.252596 0.083 Uiso 0.247(5) 1 calc R U P E 2
H76E H 0.814202 0.701753 0.231275 0.083 Uiso 0.247(5) 1 calc R U P E 2
H76F H 0.888954 0.64356 0.227661 0.083 Uiso 0.247(5) 1 calc R U P E 2
C77A C 0.9876(11) 0.6105(9) 0.4329(4) 0.0623(16) Uani 0.247(5) 1 d D . P E 2
H77C H 0.955147 0.590116 0.46394 0.075 Uiso 0.247(5) 1 calc R U P E 2
H77D H 0.977567 0.657962 0.44279 0.075 Uiso 0.247(5) 1 calc R U P E 2
C78A C 1.1301(9) 0.6164(14) 0.4460(9) 0.113(3) Uani 0.247(5) 1 d D . P E 2
H78D H 1.165732 0.615419 0.490521 0.17 Uiso 0.247(5) 1 calc R U P E 2
H78E H 1.176111 0.660382 0.442625 0.17 Uiso 0.247(5) 1 calc R U P E 2
H78F H 1.141398 0.577378 0.413401 0.17 Uiso 0.247(5) 1 calc R U P E 2



#----------------------------------------------------------------------------#
#                   MOLECULAR GEOMETRY                                       #
#----------------------------------------------------------------------------#

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mo1 N2 1.762(2) . ?
Mo1 N1 1.771(2) . ?
Mo1 Cl1 2.3909(6) . ?
Mo1 P2 2.5213(7) . ?
Mo1 P1 2.5522(7) . ?
Mo2 N6 1.762(2) . ?
Mo2 N5 1.779(2) . ?
Mo2 Cl2 2.3876(7) . ?
Mo2 P5 2.5191(7) . ?
Mo2 P4 2.5529(7) . ?
N1 C1 1.388(3) . ?
N2 C13 1.394(3) . ?
N3 C35 1.470(3) . ?
N3 C33 1.472(3) . ?
N3 P3 1.691(2) . ?
N4 C37 1.458(3) . ?
N4 C39 1.478(3) . ?
N4 P3 1.697(2) . ?
N5 C41 1.390(3) . ?
N6 C53 1.394(3) . ?
N7 C73 1.460(4) . ?
N7 C75A 1.473(2) . ?
N7 C75 1.4777(19) . ?
N7 P6 1.685(2) . ?
N8 C77A 1.471(2) . ?
N8 C77 1.4741(19) . ?
N8 C79 1.479(4) . ?
N8 P6 1.694(2) . ?
P1 C25 1.883(3) . ?
P1 C29 1.892(3) . ?
P1 P2 2.1569(9) . ?
P2 P3 2.2389(9) . ?
P4 C69 1.886(3) . ?
P4 C65 1.893(3) . ?
P4 P5 2.1470(9) . ?
P5 P6 2.2491(10) . ?
C1 C6 1.410(4) . ?
C1 C2 1.420(4) . ?
C2 C3 1.395(4) . ?
C2 C7 1.511(4) . ?
C3 C4 1.378(5) . ?
C3 H3 0.95 . ?
C4 C5 1.386(4) . ?
C4 H4 0.95 . ?
C5 C6 1.388(4) . ?
C5 H5 0.95 . ?
C6 C10 1.516(4) . ?
C7 C8 1.530(4) . ?
C7 C9 1.540(4) . ?
C7 H7 1 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 C12 1.526(4) . ?
C10 C11 1.532(4) . ?
C10 H10 1 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 C18 1.412(4) . ?
C13 C14 1.424(4) . ?
C14 C15 1.388(4) . ?
C14 C19 1.522(4) . ?
C15 C16 1.389(4) . ?
C15 H15 0.95 . ?
C16 C17 1.374(4) . ?
C16 H16 0.95 . ?
C17 C18 1.398(4) . ?
C17 H17 0.95 . ?
C18 C22 1.518(4) . ?
C19 C20 1.530(4) . ?
C19 C21 1.536(4) . ?
C19 H19 1 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 C24 1.527(4) . ?
C22 C23 1.538(4) . ?
C22 H22 1 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 C28 1.528(4) . ?
C25 C26 1.532(4) . ?
C25 C27 1.538(3) . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 C31 1.525(4) . ?
C29 C32 1.536(4) . ?
C29 C30 1.538(4) . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C33 C34 1.515(4) . ?
C33 H33A 0.99 . ?
C33 H33B 0.99 . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C35 C36 1.501(4) . ?
C35 H35A 0.99 . ?
C35 H35B 0.99 . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C37 C38 1.532(4) . ?
C37 H37A 0.99 . ?
C37 H37B 0.99 . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
C39 C40 1.503(4) . ?
C39 H39A 0.99 . ?
C39 H39B 0.99 . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
C41 C46 1.421(4) . ?
C41 C42 1.425(4) . ?
C42 C43 1.396(4) . ?
C42 C47 1.514(4) . ?
C43 C44 1.374(4) . ?
C43 H43 0.95 . ?
C44 C45 1.390(5) . ?
C44 H44 0.95 . ?
C45 C46 1.393(4) . ?
C45 H45 0.95 . ?
C46 C50 1.513(4) . ?
C47 C48 1.535(4) . ?
C47 C49 1.537(4) . ?
C47 H47 1 . ?
C48 H48A 0.98 . ?
C48 H48B 0.98 . ?
C48 H48C 0.98 . ?
C49 H49A 0.98 . ?
C49 H49B 0.98 . ?
C49 H49C 0.98 . ?
C50 C51 1.531(4) . ?
C50 C52 1.536(4) . ?
C50 H50 1 . ?
C52 H52A 0.98 . ?
C52 H52B 0.98 . ?
C52 H52C 0.98 . ?
C53 C58 1.411(4) . ?
C53 C54 1.415(4) . ?
C54 C55 1.401(4) . ?
C54 C59 1.522(4) . ?
C55 C56 1.388(4) . ?
C55 H55 0.95 . ?
C56 C57 1.372(4) . ?
C56 H56 0.95 . ?
C57 C58 1.395(4) . ?
C57 H57 0.95 . ?
C58 C62 1.515(4) . ?
C59 C61 1.532(4) . ?
C59 C60 1.535(4) . ?
C59 H59 1 . ?
C60 H60A 0.98 . ?
C60 H60B 0.98 . ?
C60 H60C 0.98 . ?
C61 H61A 0.98 . ?
C61 H61B 0.98 . ?
C61 H61C 0.98 . ?
C62 C64 1.518(5) . ?
C62 C63 1.533(5) . ?
C62 H62 1 . ?
C63 H63A 0.98 . ?
C63 H63B 0.98 . ?
C63 H63C 0.98 . ?
C64 H64A 0.98 . ?
C64 H64B 0.98 . ?
C64 H64C 0.98 . ?
C65 C68 1.528(4) . ?
C65 C67 1.532(4) . ?
C65 C66 1.533(4) . ?
C66 H66A 0.98 . ?
C66 H66B 0.98 . ?
C66 H66C 0.98 . ?
C67 H67A 0.98 . ?
C67 H67B 0.98 . ?
C67 H67C 0.98 . ?
C68 H68A 0.98 . ?
C68 H68B 0.98 . ?
C68 H68C 0.98 . ?
C69 C70 1.534(4) . ?
C69 C72 1.535(4) . ?
C69 C71 1.539(4) . ?
C70 H70A 0.98 . ?
C70 H70B 0.98 . ?
C70 H70C 0.98 . ?
C71 H71A 0.98 . ?
C71 H71B 0.98 . ?
C71 H71C 0.98 . ?
C72 H72A 0.98 . ?
C72 H72B 0.98 . ?
C72 H72C 0.98 . ?
C74 C73 1.515(5) . ?
C74 H74A 0.98 . ?
C74 H74B 0.98 . ?
C74 H74C 0.98 . ?
C80 C79 1.514(4) . ?
C80 H80A 0.98 . ?
C80 H80B 0.98 . ?
C80 H80C 0.98 . ?
C51 H51A 0.98 . ?
C51 H51B 0.98 . ?
C51 H51C 0.98 . ?
C73 H73A 0.99 . ?
C73 H73B 0.99 . ?
C75 C76 1.5061(19) . ?
C75 H75A 0.99 . ?
C75 H75B 0.99 . ?
C76 H76A 0.98 . ?
C76 H76B 0.98 . ?
C76 H76C 0.98 . ?
C77 C78 1.497(2) . ?
C77 H77A 0.99 . ?
C77 H77B 0.99 . ?
C78 H78A 0.98 . ?
C78 H78B 0.98 . ?
C78 H78C 0.98 . ?
C79 H79A 0.99 . ?
C79 H79B 0.99 . ?
C75A C76A 1.502(2) . ?
C75A H75C 0.99 . ?
C75A H75D 0.99 . ?
C76A H76D 0.98 . ?
C76A H76E 0.98 . ?
C76A H76F 0.98 . ?
C77A C78A 1.500(2) . ?
C77A H77C 0.99 . ?
C77A H77D 0.99 . ?
C78A H78D 0.98 . ?
C78A H78E 0.98 . ?
C78A H78F 0.98 . ?

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 112.76(10) . . ?
N2 Mo1 Cl1 105.36(7) . . ?
N1 Mo1 Cl1 98.89(7) . . ?
N2 Mo1 P2 98.51(7) . . ?
N1 Mo1 P2 103.34(7) . . ?
Cl1 Mo1 P2 137.73(2) . . ?
N2 Mo1 P1 109.75(7) . . ?
N1 Mo1 P1 132.89(7) . . ?
Cl1 Mo1 P1 88.51(2) . . ?
P2 Mo1 P1 50.31(2) . . ?
N6 Mo2 N5 114.08(9) . . ?
N6 Mo2 Cl2 103.70(7) . . ?
N5 Mo2 Cl2 97.80(7) . . ?
N6 Mo2 P5 98.17(7) . . ?
N5 Mo2 P5 105.79(7) . . ?
Cl2 Mo2 P5 137.58(2) . . ?
N6 Mo2 P4 108.34(7) . . ?
N5 Mo2 P4 134.08(7) . . ?
Cl2 Mo2 P4 88.34(2) . . ?
P5 Mo2 P4 50.08(2) . . ?
C1 N1 Mo1 174.76(19) . . ?
C13 N2 Mo1 154.41(18) . . ?
C35 N3 C33 116.1(2) . . ?
C35 N3 P3 127.03(18) . . ?
C33 N3 P3 115.02(18) . . ?
C37 N4 C39 115.0(2) . . ?
C37 N4 P3 126.81(18) . . ?
C39 N4 P3 115.32(17) . . ?
C41 N5 Mo2 172.00(19) . . ?
C53 N6 Mo2 158.97(18) . . ?
C73 N7 C75 116.0(2) . . ?
C73 N7 P6 117.92(19) . . ?
C75A N7 P6 121.0(6) . . ?
C75 N7 P6 126.1(2) . . ?
C77 N8 C79 116.0(3) . . ?
C77A N8 P6 111.0(5) . . ?
C77 N8 P6 116.6(3) . . ?
C79 N8 P6 126.63(19) . . ?
C25 P1 C29 114.23(12) . . ?
C25 P1 P2 120.92(9) . . ?
C29 P1 P2 110.28(9) . . ?
C25 P1 Mo1 119.30(9) . . ?
C29 P1 Mo1 118.69(9) . . ?
P2 P1 Mo1 64.10(3) . . ?
P1 P2 P3 109.81(4) . . ?
P1 P2 Mo1 65.59(3) . . ?
P3 P2 Mo1 107.75(3) . . ?
N3 P3 N4 112.12(11) . . ?
N3 P3 P2 99.41(8) . . ?
N4 P3 P2 96.26(8) . . ?
C69 P4 C65 114.42(11) . . ?
C69 P4 P5 120.63(9) . . ?
C65 P4 P5 109.73(9) . . ?
C69 P4 Mo2 119.92(8) . . ?
C65 P4 Mo2 118.38(8) . . ?
P5 P4 Mo2 64.14(2) . . ?
P4 P5 P6 111.36(4) . . ?
P4 P5 Mo2 65.78(3) . . ?
P6 P5 Mo2 105.47(3) . . ?
N7 P6 N8 111.50(13) . . ?
N7 P6 P5 95.55(11) . . ?
N8 P6 P5 100.03(9) . . ?
N1 C1 C6 119.6(2) . . ?
N1 C1 C2 119.6(2) . . ?
C6 C1 C2 120.8(2) . . ?
C3 C2 C1 117.9(3) . . ?
C3 C2 C7 121.8(3) . . ?
C1 C2 C7 120.2(2) . . ?
C4 C3 C2 121.5(3) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C3 C4 C5 119.9(3) . . ?
C3 C4 H4 120 . . ?
C5 C4 H4 120 . . ?
C4 C5 C6 121.3(3) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 118.5(3) . . ?
C5 C6 C10 120.5(3) . . ?
C1 C6 C10 121.0(2) . . ?
C2 C7 C8 114.3(2) . . ?
C2 C7 C9 109.2(2) . . ?
C8 C7 C9 110.4(2) . . ?
C2 C7 H7 107.6 . . ?
C8 C7 H7 107.6 . . ?
C9 C7 H7 107.6 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C12 110.5(2) . . ?
C6 C10 C11 112.7(2) . . ?
C12 C10 C11 111.0(3) . . ?
C6 C10 H10 107.5 . . ?
C12 C10 H10 107.5 . . ?
C11 C10 H10 107.5 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 C18 119.7(2) . . ?
N2 C13 C14 118.8(2) . . ?
C18 C13 C14 121.6(2) . . ?
C15 C14 C13 117.5(3) . . ?
C15 C14 C19 122.3(3) . . ?
C13 C14 C19 120.2(2) . . ?
C14 C15 C16 121.6(3) . . ?
C14 C15 H15 119.2 . . ?
C16 C15 H15 119.2 . . ?
C17 C16 C15 120.1(3) . . ?
C17 C16 H16 120 . . ?
C15 C16 H16 120 . . ?
C16 C17 C18 121.6(3) . . ?
C16 C17 H17 119.2 . . ?
C18 C17 H17 119.2 . . ?
C17 C18 C13 117.6(3) . . ?
C17 C18 C22 120.2(2) . . ?
C13 C18 C22 122.2(2) . . ?
C14 C19 C20 114.6(3) . . ?
C14 C19 C21 110.2(2) . . ?
C20 C19 C21 109.5(2) . . ?
C14 C19 H19 107.4 . . ?
C20 C19 H19 107.4 . . ?
C21 C19 H19 107.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 C24 112.7(2) . . ?
C18 C22 C23 110.4(2) . . ?
C24 C22 C23 110.3(2) . . ?
C18 C22 H22 107.7 . . ?
C24 C22 H22 107.7 . . ?
C23 C22 H22 107.7 . . ?
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 . . ?
C28 C25 C26 110.0(2) . . ?
C28 C25 C27 107.7(2) . . ?
C26 C25 C27 110.4(2) . . ?
C28 C25 P1 107.82(17) . . ?
C26 C25 P1 112.48(18) . . ?
C27 C25 P1 108.32(18) . . ?
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 . . ?
C31 C29 C32 108.6(2) . . ?
C31 C29 C30 108.1(2) . . ?
C32 C29 C30 109.9(2) . . ?
C31 C29 P1 108.68(17) . . ?
C32 C29 P1 113.29(18) . . ?
C30 C29 P1 108.11(19) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N3 C33 C34 113.9(2) . . ?
N3 C33 H33A 108.8 . . ?
C34 C33 H33A 108.8 . . ?
N3 C33 H33B 108.8 . . ?
C34 C33 H33B 108.8 . . ?
H33A C33 H33B 107.7 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N3 C35 C36 114.1(2) . . ?
N3 C35 H35A 108.7 . . ?
C36 C35 H35A 108.7 . . ?
N3 C35 H35B 108.7 . . ?
C36 C35 H35B 108.7 . . ?
H35A C35 H35B 107.6 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N4 C37 C38 114.3(2) . . ?
N4 C37 H37A 108.7 . . ?
C38 C37 H37A 108.7 . . ?
N4 C37 H37B 108.7 . . ?
C38 C37 H37B 108.7 . . ?
H37A C37 H37B 107.6 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N4 C39 C40 113.7(2) . . ?
N4 C39 H39A 108.8 . . ?
C40 C39 H39A 108.8 . . ?
N4 C39 H39B 108.8 . . ?
C40 C39 H39B 108.8 . . ?
H39A C39 H39B 107.7 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N5 C41 C46 119.7(2) . . ?
N5 C41 C42 119.3(2) . . ?
C46 C41 C42 120.9(2) . . ?
C43 C42 C41 117.6(3) . . ?
C43 C42 C47 122.1(2) . . ?
C41 C42 C47 120.4(2) . . ?
C44 C43 C42 121.7(3) . . ?
C44 C43 H43 119.1 . . ?
C42 C43 H43 119.1 . . ?
C43 C44 C45 120.5(3) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C44 C45 C46 121.0(3) . . ?
C44 C45 H45 119.5 . . ?
C46 C45 H45 119.5 . . ?
C45 C46 C41 118.2(3) . . ?
C45 C46 C50 121.5(3) . . ?
C41 C46 C50 120.2(2) . . ?
C42 C47 C48 111.0(2) . . ?
C42 C47 C49 114.1(2) . . ?
C48 C47 C49 109.2(2) . . ?
C42 C47 H47 107.4 . . ?
C48 C47 H47 107.4 . . ?
C49 C47 H47 107.4 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C46 C50 C51 110.4(2) . . ?
C46 C50 C52 114.1(2) . . ?
C51 C50 C52 109.8(2) . . ?
C46 C50 H50 107.4 . . ?
C51 C50 H50 107.4 . . ?
C52 C50 H50 107.4 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N6 C53 C58 118.4(2) . . ?
N6 C53 C54 120.2(2) . . ?
C58 C53 C54 121.5(2) . . ?
C55 C54 C53 117.4(2) . . ?
C55 C54 C59 121.6(2) . . ?
C53 C54 C59 120.8(2) . . ?
C56 C55 C54 121.3(3) . . ?
C56 C55 H55 119.3 . . ?
C54 C55 H55 119.3 . . ?
C57 C56 C55 120.1(3) . . ?
C57 C56 H56 119.9 . . ?
C55 C56 H56 119.9 . . ?
C56 C57 C58 121.6(3) . . ?
C56 C57 H57 119.2 . . ?
C58 C57 H57 119.2 . . ?
C57 C58 C53 117.9(3) . . ?
C57 C58 C62 120.8(2) . . ?
C53 C58 C62 121.2(2) . . ?
C54 C59 C61 113.6(2) . . ?
C54 C59 C60 109.6(2) . . ?
C61 C59 C60 109.9(2) . . ?
C54 C59 H59 107.9 . . ?
C61 C59 H59 107.9 . . ?
C60 C59 H59 107.9 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C58 C62 C64 112.5(2) . . ?
C58 C62 C63 110.1(3) . . ?
C64 C62 C63 111.4(3) . . ?
C58 C62 H62 107.5 . . ?
C64 C62 H62 107.5 . . ?
C63 C62 H62 107.5 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C68 C65 C67 110.8(2) . . ?
C68 C65 C66 108.6(2) . . ?
C67 C65 C66 108.1(2) . . ?
C68 C65 P4 112.02(19) . . ?
C67 C65 P4 108.39(19) . . ?
C66 C65 P4 108.79(17) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C70 C69 C72 109.8(2) . . ?
C70 C69 C71 108.3(2) . . ?
C72 C69 C71 109.2(2) . . ?
C70 C69 P4 109.61(19) . . ?
C72 C69 P4 113.37(19) . . ?
C71 C69 P4 106.34(16) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
N7 C73 C74 113.2(3) . . ?
N7 C73 H73A 108.9 . . ?
C74 C73 H73A 108.9 . . ?
N7 C73 H73B 108.9 . . ?
C74 C73 H73B 108.9 . . ?
H73A C73 H73B 107.7 . . ?
N7 C75 C76 113.77(19) . . ?
N7 C75 H75A 108.8 . . ?
C76 C75 H75A 108.8 . . ?
N7 C75 H75B 108.8 . . ?
C76 C75 H75B 108.8 . . ?
H75A C75 H75B 107.7 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
N8 C77 C78 115.0(2) . . ?
N8 C77 H77A 108.5 . . ?
C78 C77 H77A 108.5 . . ?
N8 C77 H77B 108.5 . . ?
C78 C77 H77B 108.5 . . ?
H77A C77 H77B 107.5 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N8 C79 C80 113.5(3) . . ?
N8 C79 H79A 108.9 . . ?
C80 C79 H79A 108.9 . . ?
N8 C79 H79B 108.9 . . ?
C80 C79 H79B 108.9 . . ?
H79A C79 H79B 107.7 . . ?
N7 C75A C76A 114.8(2) . . ?
N7 C75A H75C 108.6 . . ?
C76A C75A H75C 108.6 . . ?
N7 C75A H75D 108.6 . . ?
C76A C75A H75D 108.6 . . ?
H75C C75A H75D 107.5 . . ?
C75A C76A H76D 109.5 . . ?
C75A C76A H76E 109.5 . . ?
H76D C76A H76E 109.5 . . ?
C75A C76A H76F 109.5 . . ?
H76D C76A H76F 109.5 . . ?
H76E C76A H76F 109.5 . . ?
N8 C77A C78A 115.2(2) . . ?
N8 C77A H77C 108.5 . . ?
C78A C77A H77C 108.5 . . ?
N8 C77A H77D 108.5 . . ?
C78A C77A H77D 108.5 . . ?
H77C C77A H77D 107.5 . . ?
C77A C78A H78D 109.5 . . ?
C77A C78A H78E 109.5 . . ?
H78D C78A H78E 109.5 . . ?
C77A C78A H78F 109.5 . . ?
H78D C78A H78F 109.5 . . ?
H78E C78A H78F 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
N1 Mo1 N2 C13 -4.1(4) . . . . ?
Cl1 Mo1 N2 C13 102.7(4) . . . . ?
P2 Mo1 N2 C13 -112.5(4) . . . . ?
P1 Mo1 N2 C13 -163.3(4) . . . . ?
N5 Mo2 N6 C53 -16.9(6) . . . . ?
Cl2 Mo2 N6 C53 88.3(5) . . . . ?
P5 Mo2 N6 C53 -128.4(5) . . . . ?
P4 Mo2 N6 C53 -178.9(5) . . . . ?
C35 N3 P3 N4 -53.7(3) . . . . ?
C33 N3 P3 N4 110.0(2) . . . . ?
C35 N3 P3 P2 47.1(2) . . . . ?
C33 N3 P3 P2 -149.22(18) . . . . ?
C37 N4 P3 N3 50.6(2) . . . . ?
C39 N4 P3 N3 -109.27(19) . . . . ?
C37 N4 P3 P2 -52.3(2) . . . . ?
C39 N4 P3 P2 147.90(17) . . . . ?
C73 N7 P6 N8 -124.5(2) . . . . ?
C75A N7 P6 N8 5.9(5) . . . . ?
C75 N7 P6 N8 55.2(3) . . . . ?
C73 N7 P6 P5 132.4(2) . . . . ?
C75A N7 P6 P5 -97.2(4) . . . . ?
C75 N7 P6 P5 -47.8(3) . . . . ?
C77A N8 P6 N7 80.3(9) . . . . ?
C77 N8 P6 N7 112.2(3) . . . . ?
C79 N8 P6 N7 -56.9(3) . . . . ?
C77A N8 P6 P5 -179.6(9) . . . . ?
C77 N8 P6 P5 -147.7(2) . . . . ?
C79 N8 P6 P5 43.1(2) . . . . ?
N1 C1 C2 C3 177.6(2) . . . . ?
C6 C1 C2 C3 -2.9(4) . . . . ?
N1 C1 C2 C7 -6.5(4) . . . . ?
C6 C1 C2 C7 173.0(2) . . . . ?
C1 C2 C3 C4 0.4(4) . . . . ?
C7 C2 C3 C4 -175.5(3) . . . . ?
C2 C3 C4 C5 1.7(4) . . . . ?
C3 C4 C5 C6 -1.2(4) . . . . ?
C4 C5 C6 C1 -1.3(4) . . . . ?
C4 C5 C6 C10 -180.0(3) . . . . ?
N1 C1 C6 C5 -177.1(2) . . . . ?
C2 C1 C6 C5 3.4(4) . . . . ?
N1 C1 C6 C10 1.5(4) . . . . ?
C2 C1 C6 C10 -177.9(2) . . . . ?
C3 C2 C7 C8 -31.4(4) . . . . ?
C1 C2 C7 C8 152.9(2) . . . . ?
C3 C2 C7 C9 92.8(3) . . . . ?
C1 C2 C7 C9 -82.9(3) . . . . ?
C5 C6 C10 C12 83.1(3) . . . . ?
C1 C6 C10 C12 -95.5(3) . . . . ?
C5 C6 C10 C11 -41.6(4) . . . . ?
C1 C6 C10 C11 139.7(3) . . . . ?
Mo1 N2 C13 C18 105.0(4) . . . . ?
Mo1 N2 C13 C14 -74.5(5) . . . . ?
N2 C13 C14 C15 176.5(2) . . . . ?
C18 C13 C14 C15 -3.0(4) . . . . ?
N2 C13 C14 C19 -5.8(4) . . . . ?
C18 C13 C14 C19 174.7(2) . . . . ?
C13 C14 C15 C16 0.3(4) . . . . ?
C19 C14 C15 C16 -177.3(3) . . . . ?
C14 C15 C16 C17 2.1(5) . . . . ?
C15 C16 C17 C18 -1.9(5) . . . . ?
C16 C17 C18 C13 -0.6(4) . . . . ?
C16 C17 C18 C22 177.9(3) . . . . ?
N2 C13 C18 C17 -176.3(2) . . . . ?
C14 C13 C18 C17 3.1(4) . . . . ?
N2 C13 C18 C22 5.2(4) . . . . ?
C14 C13 C18 C22 -175.4(2) . . . . ?
C15 C14 C19 C20 -19.5(4) . . . . ?
C13 C14 C19 C20 163.0(3) . . . . ?
C15 C14 C19 C21 104.5(3) . . . . ?
C13 C14 C19 C21 -73.1(3) . . . . ?
C17 C18 C22 C24 57.9(3) . . . . ?
C13 C18 C22 C24 -123.6(3) . . . . ?
C17 C18 C22 C23 -66.0(3) . . . . ?
C13 C18 C22 C23 112.5(3) . . . . ?
C29 P1 C25 C28 -167.36(17) . . . . ?
P2 P1 C25 C28 57.2(2) . . . . ?
Mo1 P1 C25 C28 -18.5(2) . . . . ?
C29 P1 C25 C26 71.2(2) . . . . ?
P2 P1 C25 C26 -64.3(2) . . . . ?
Mo1 P1 C25 C26 -139.91(16) . . . . ?
C29 P1 C25 C27 -51.1(2) . . . . ?
P2 P1 C25 C27 173.49(15) . . . . ?
Mo1 P1 C25 C27 97.84(18) . . . . ?
C25 P1 C29 C31 -163.36(18) . . . . ?
P2 P1 C29 C31 -23.3(2) . . . . ?
Mo1 P1 C29 C31 47.5(2) . . . . ?
C25 P1 C29 C32 -42.5(2) . . . . ?
P2 P1 C29 C32 97.58(19) . . . . ?
Mo1 P1 C29 C32 168.39(16) . . . . ?
C25 P1 C29 C30 79.5(2) . . . . ?
P2 P1 C29 C30 -140.41(17) . . . . ?
Mo1 P1 C29 C30 -69.6(2) . . . . ?
C35 N3 C33 C34 74.5(3) . . . . ?
P3 N3 C33 C34 -91.0(3) . . . . ?
C33 N3 C35 C36 73.7(3) . . . . ?
P3 N3 C35 C36 -122.8(3) . . . . ?
C39 N4 C37 C38 59.0(3) . . . . ?
P3 N4 C37 C38 -100.9(3) . . . . ?
C37 N4 C39 C40 56.5(3) . . . . ?
P3 N4 C39 C40 -141.3(2) . . . . ?
N5 C41 C42 C43 -176.5(2) . . . . ?
C46 C41 C42 C43 3.1(4) . . . . ?
N5 C41 C42 C47 4.6(4) . . . . ?
C46 C41 C42 C47 -175.8(2) . . . . ?
C41 C42 C43 C44 -1.6(4) . . . . ?
C47 C42 C43 C44 177.3(3) . . . . ?
C42 C43 C44 C45 -1.1(5) . . . . ?
C43 C44 C45 C46 2.3(5) . . . . ?
C44 C45 C46 C41 -0.8(4) . . . . ?
C44 C45 C46 C50 -178.1(3) . . . . ?
N5 C41 C46 C45 177.7(2) . . . . ?
C42 C41 C46 C45 -2.0(4) . . . . ?
N5 C41 C46 C50 -5.0(4) . . . . ?
C42 C41 C46 C50 175.4(2) . . . . ?
C43 C42 C47 C48 -101.0(3) . . . . ?
C41 C42 C47 C48 77.8(3) . . . . ?
C43 C42 C47 C49 22.9(4) . . . . ?
C41 C42 C47 C49 -158.3(3) . . . . ?
C45 C46 C50 C51 91.7(3) . . . . ?
C41 C46 C50 C51 -85.6(3) . . . . ?
C45 C46 C50 C52 -32.6(4) . . . . ?
C41 C46 C50 C52 150.2(3) . . . . ?
Mo2 N6 C53 C58 -100.5(5) . . . . ?
Mo2 N6 C53 C54 79.9(6) . . . . ?
N6 C53 C54 C55 -176.6(2) . . . . ?
C58 C53 C54 C55 3.8(4) . . . . ?
N6 C53 C54 C59 8.5(4) . . . . ?
C58 C53 C54 C59 -171.1(2) . . . . ?
C53 C54 C55 C56 -1.7(4) . . . . ?
C59 C54 C55 C56 173.2(3) . . . . ?
C54 C55 C56 C57 -0.9(4) . . . . ?
C55 C56 C57 C58 1.4(4) . . . . ?
C56 C57 C58 C53 0.7(4) . . . . ?
C56 C57 C58 C62 -177.8(3) . . . . ?
N6 C53 C58 C57 177.1(2) . . . . ?
C54 C53 C58 C57 -3.4(4) . . . . ?
N6 C53 C58 C62 -4.4(4) . . . . ?
C54 C53 C58 C62 175.1(2) . . . . ?
C55 C54 C59 C61 28.4(4) . . . . ?
C53 C54 C59 C61 -156.9(2) . . . . ?
C55 C54 C59 C60 -94.8(3) . . . . ?
C53 C54 C59 C60 79.9(3) . . . . ?
C57 C58 C62 C64 -59.7(4) . . . . ?
C53 C58 C62 C64 121.8(3) . . . . ?
C57 C58 C62 C63 65.1(4) . . . . ?
C53 C58 C62 C63 -113.3(3) . . . . ?
C69 P4 C65 C68 -47.1(2) . . . . ?
P5 P4 C65 C68 92.10(19) . . . . ?
Mo2 P4 C65 C68 162.66(16) . . . . ?
C69 P4 C65 C67 75.5(2) . . . . ?
P5 P4 C65 C67 -145.30(16) . . . . ?
Mo2 P4 C65 C67 -74.74(19) . . . . ?
C69 P4 C65 C66 -167.16(19) . . . . ?
P5 P4 C65 C66 -27.9(2) . . . . ?
Mo2 P4 C65 C66 42.6(2) . . . . ?
C65 P4 C69 C70 -49.1(2) . . . . ?
P5 P4 C69 C70 176.53(15) . . . . ?
Mo2 P4 C69 C70 100.66(18) . . . . ?
C65 P4 C69 C72 74.0(2) . . . . ?
P5 P4 C69 C72 -60.4(2) . . . . ?
Mo2 P4 C69 C72 -136.28(17) . . . . ?
C65 P4 C69 C71 -165.93(18) . . . . ?
P5 P4 C69 C71 59.7(2) . . . . ?
Mo2 P4 C69 C71 -16.2(2) . . . . ?
C75 N7 C73 C74 47.8(4) . . . . ?
P6 N7 C73 C74 -132.4(3) . . . . ?
C73 N7 C75 C76 67.4(4) . . . . ?
P6 N7 C75 C76 -112.3(3) . . . . ?
C79 N8 C77 C78 81.7(6) . . . . ?
P6 N8 C77 C78 -88.6(6) . . . . ?
C77 N8 C79 C80 65.2(4) . . . . ?
P6 N8 C79 C80 -125.6(3) . . . . ?
P6 N7 C75A C76A 108.4(10) . . . . ?
P6 N8 C77A C78A -161.6(16) . . . . ?


_vrf_PLAT230_I                   
;
PROBLEM:  Hirshfeld Test Diff for   P2       --P3               11.3 s.u.
RESPONSE: The distances in the triphosphorus ligand
 are very specific, what can cause an error
;
_vrf_PLAT410_I                   
;
PROBLEM: Short Intra H...H Contact  H73A     ..H75D             1.81 Ang. 
RESPONSE: Disorder Model
;
_vrf_PLAT910_I                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         29 Note 
RESPONSE: Beamstop theta-min limit set too high
;
# end Validation Reply Form
# END of CIF
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_global_CCDC4
_database_code_depnum_ccdc_archive 'CCDC 1838377'
_audit_update_record             
;
2018-07-04 deposited with the CCDC.
2018-07-05 downloaded from the CCDC.
;

#------------------ AUDIT DETAILS -------------------------------------------#

_audit_creation_date             2018-07-02
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#

_chemical_formula_moiety         'C40 H72 Cl N4 P3 W'
_chemical_formula_sum            'C40 H72 Cl N4 P3 W'
_chemical_formula_weight         921.22

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.0041(4)
_cell_length_b                   20.8898(7)
_cell_length_c                   22.1047(7)
_cell_angle_alpha                106.063(3)
_cell_angle_beta                 102.935(3)
_cell_angle_gamma                101.944(3)
_cell_volume                     4558.6(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    120(2)
_cell_measurement_reflns_used    14914
_cell_measurement_theta_min      3.23
_cell_measurement_theta_max      29.35
_cell_measurement_wavelength     0.71073

#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_exptl_crystal_density_diffrn    1.342
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1904

#----------------------------------------------------------------------------#
#                   ABSORPTION CORRECTION                                    #
#----------------------------------------------------------------------------#

_exptl_absorpt_coefficient_mu    2.728
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.6002
_exptl_absorpt_correction_T_max  0.8713
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
0 39 7 0.0260
0 -36 -7 0.0430
15 -3 -13 0.1350
-17 3 15 0.1820
-2 11 -21 0.0270
2 -11 21 0.0210

#----------------------------------------------------------------------------#
#                   DATA COLLECTION                                          #
#----------------------------------------------------------------------------#

_diffrn_ambient_temperature      120(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            STOE
_diffrn_detector_area_resol_mean 6.67
_diffrn_source                   'GeniX Mo, 0.05 x 0.05 mm2 microfocus'
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_monochromator  'parabolic x-ray mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_collimation    '0.6 mm diameter'
_diffrn_measurement_method       'rotation method'
_diffrn_measurement_details      
; 226 frames, detector distance = 100 mm
;
_diffrn_reflns_av_R_equivalents  0.0884
_diffrn_reflns_av_unetI/netI     0.1068
_diffrn_reflns_number            39746
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         3.233
_diffrn_reflns_theta_max         26.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_reflns_Friedel_coverage         0
_reflns_number_total             19818
_reflns_number_gt                13327
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#

_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

#----------------------------------------------------------------------------#
#                   STRUCTURE SOLUTION                                       #
#----------------------------------------------------------------------------#

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1019P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         19818
_refine_ls_number_parameters     896
_refine_ls_number_restraints     6
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.095
_refine_ls_R_factor_gt           0.0618
_refine_ls_wR_factor_ref         0.1641
_refine_ls_wR_factor_gt          0.1476
_refine_ls_goodness_of_fit_ref   0.95
_refine_ls_restrained_S_all      0.95
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.1
_refine_diff_density_min         -5.032
_refine_diff_density_rms         0.203

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
W W -0.849 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
W1 W 0.25688(3) 0.07275(2) 0.23042(2) 0.02192(8) Uani 1 1 d . . . . .
W2 W -0.07870(3) 0.48539(2) 0.22749(2) 0.02437(9) Uani 1 1 d . . . . .
P1 P 0.46669(18) 0.15339(9) 0.23113(9) 0.0251(4) Uani 1 1 d . . . . .
P2 P 0.48077(18) 0.05811(9) 0.24829(9) 0.0243(4) Uani 1 1 d . . . . .
P3 P 0.56856(18) 0.07891(9) 0.35618(9) 0.0263(4) Uani 1 1 d . . . . .
P4 P 0.07087(19) 0.40897(9) 0.24090(9) 0.0266(4) Uani 1 1 d . . . . .
P5 P 0.16159(19) 0.51262(10) 0.24446(9) 0.0292(4) Uani 1 1 d . . . . .
P6 P 0.2586(2) 0.58627(10) 0.34841(10) 0.0328(4) Uani 1 1 d . . . . .
N1 N 0.1823(6) 0.0084(3) 0.1513(3) 0.0280(13) Uani 1 1 d . . . . .
N2 N 0.2063(6) 0.0491(3) 0.2930(3) 0.0291(13) Uani 1 1 d . . . . .
N3 N 0.7277(6) 0.1045(3) 0.3614(3) 0.0304(14) Uani 1 1 d . . . . .
N4 N 0.5194(6) -0.0046(3) 0.3534(3) 0.0281(13) Uani 1 1 d . . . . .
N5 N -0.1290(6) 0.4786(3) 0.1439(3) 0.0276(13) Uani 1 1 d . . . . .
N6 N -0.1000(6) 0.5585(3) 0.2821(3) 0.0308(14) Uani 1 1 d . . . . .
N7 N 0.2725(7) 0.6594(3) 0.3288(4) 0.0407(17) Uani 1 1 d . . . . .
N8 N 0.4036(6) 0.5685(4) 0.3638(3) 0.0395(16) Uani 1 1 d D . . . .
Cl1 Cl 0.15915(19) 0.16341(9) 0.22913(10) 0.0345(4) Uani 1 1 d . . . . .
Cl2 Cl -0.24583(19) 0.39895(9) 0.23579(10) 0.0370(4) Uani 1 1 d . . . . .
C1 C 0.0947(7) -0.0541(4) 0.1051(3) 0.0288(16) Uani 1 1 d . . . . .
C2 C -0.0412(8) -0.0592(4) 0.0855(3) 0.0349(18) Uani 1 1 d . . . . .
C3 C -0.1247(9) -0.1238(4) 0.0428(4) 0.043(2) Uani 1 1 d . . . . .
H3 H -0.215345 -0.128968 0.0284 0.051 Uiso 1 1 calc R U . . .
C4 C -0.0795(9) -0.1808(5) 0.0206(4) 0.048(2) Uani 1 1 d . . . . .
H4 H -0.139448 -0.224554 -0.006707 0.058 Uiso 1 1 calc R U . . .
C5 C 0.0502(9) -0.1737(4) 0.0380(4) 0.043(2) Uani 1 1 d . . . . .
H5 H 0.0803 -0.212373 0.020795 0.051 Uiso 1 1 calc R U . . .
C6 C 0.1411(8) -0.1105(4) 0.0809(3) 0.0329(17) Uani 1 1 d . . . . .
C7 C -0.0886(8) 0.0036(4) 0.1073(4) 0.0346(17) Uani 1 1 d . . . . .
H7 H -0.041785 0.028158 0.155292 0.042 Uiso 1 1 calc R U . . .
C8 C -0.0524(9) 0.0543(5) 0.0710(4) 0.046(2) Uani 1 1 d . . . . .
H8A H -0.083986 0.094721 0.08578 0.07 Uiso 1 1 calc R U . . .
H8B H 0.042378 0.069577 0.080744 0.07 Uiso 1 1 calc R U . . .
H8C H -0.092637 0.030882 0.023374 0.07 Uiso 1 1 calc R U . . .
C9 C -0.2347(9) -0.0132(6) 0.0994(5) 0.057(3) Uani 1 1 d . . . . .
H9A H -0.257656 0.030111 0.114599 0.086 Uiso 1 1 calc R U . . .
H9B H -0.283765 -0.038294 0.052891 0.086 Uiso 1 1 calc R U . . .
H9C H -0.256151 -0.042233 0.125801 0.086 Uiso 1 1 calc R U . . .
C10 C 0.2856(8) -0.1038(4) 0.0982(4) 0.0388(19) Uani 1 1 d . . . . .
H10 H 0.33275 -0.056151 0.130862 0.047 Uiso 1 1 calc R U . . .
C11 C 0.3324(9) -0.1108(5) 0.0369(4) 0.048(2) Uani 1 1 d . . . . .
H11A H 0.425863 -0.1063 0.049049 0.072 Uiso 1 1 calc R U . . .
H11B H 0.284948 -0.156352 0.003364 0.072 Uiso 1 1 calc R U . . .
H11C H 0.316427 -0.074091 0.019299 0.072 Uiso 1 1 calc R U . . .
C12 C 0.3214(10) -0.1568(5) 0.1301(4) 0.050(2) Uani 1 1 d . . . . .
H12A H 0.415455 -0.150372 0.140334 0.076 Uiso 1 1 calc R U . . .
H12B H 0.296667 -0.149884 0.170869 0.076 Uiso 1 1 calc R U . . .
H12C H 0.274961 -0.20408 0.099454 0.076 Uiso 1 1 calc R U . . .
C13 C 0.1539(7) 0.0252(4) 0.3381(3) 0.0288(15) Uani 1 1 d . . . . .
C14 C 0.0529(7) -0.0392(3) 0.3138(3) 0.0273(15) Uani 1 1 d . . . . .
C15 C 0.0093(8) -0.0625(4) 0.3600(4) 0.0374(18) Uani 1 1 d . . . . .
H15 H -0.055541 -0.105945 0.345148 0.045 Uiso 1 1 calc R U . . .
C16 C 0.0553(8) -0.0257(4) 0.4265(4) 0.040(2) Uani 1 1 d . . . . .
H16 H 0.022903 -0.043733 0.456612 0.048 Uiso 1 1 calc R U . . .
C17 C 0.1493(9) 0.0377(5) 0.4490(4) 0.042(2) Uani 1 1 d . . . . .
H17 H 0.179187 0.063488 0.494914 0.05 Uiso 1 1 calc R U . . .
C18 C 0.2015(7) 0.0650(4) 0.4064(4) 0.0320(16) Uani 1 1 d . . . . .
C19 C 0.0009(8) -0.0819(4) 0.2407(4) 0.0353(18) Uani 1 1 d . . . . .
H19 H 0.021068 -0.049604 0.215877 0.042 Uiso 1 1 calc R U . . .
C20 C 0.0692(10) -0.1361(5) 0.2244(4) 0.051(2) Uani 1 1 d . . . . .
H20A H 0.034568 -0.163058 0.177181 0.077 Uiso 1 1 calc R U . . .
H20B H 0.162601 -0.113658 0.235514 0.077 Uiso 1 1 calc R U . . .
H20C H 0.055272 -0.167115 0.249882 0.077 Uiso 1 1 calc R U . . .
C21 C -0.1476(9) -0.1133(5) 0.2183(4) 0.051(2) Uani 1 1 d . . . . .
H21A H -0.188793 -0.076113 0.229842 0.076 Uiso 1 1 calc R U . . .
H21B H -0.178289 -0.137045 0.170453 0.076 Uiso 1 1 calc R U . . .
H21C H -0.170457 -0.146669 0.240444 0.076 Uiso 1 1 calc R U . . .
C22 C 0.2970(8) 0.1359(4) 0.4293(4) 0.0382(18) Uani 1 1 d . . . . .
H22 H 0.353883 0.134628 0.399712 0.046 Uiso 1 1 calc R U . . .
C23 C 0.3853(9) 0.1588(5) 0.5000(4) 0.049(2) Uani 1 1 d . . . . .
H23A H 0.444608 0.205318 0.511454 0.074 Uiso 1 1 calc R U . . .
H23B H 0.331978 0.160061 0.530146 0.074 Uiso 1 1 calc R U . . .
H23C H 0.43587 0.125907 0.503796 0.074 Uiso 1 1 calc R U . . .
C24 C 0.2238(9) 0.1894(4) 0.4215(4) 0.046(2) Uani 1 1 d . . . . .
H24A H 0.286174 0.235633 0.436497 0.069 Uiso 1 1 calc R U . . .
H24B H 0.174794 0.176966 0.375043 0.069 Uiso 1 1 calc R U . . .
H24C H 0.163404 0.18989 0.448117 0.069 Uiso 1 1 calc R U . . .
C25 C 0.4957(7) 0.1529(4) 0.1494(4) 0.0305(16) Uani 1 1 d . . . . .
C26 C 0.6367(7) 0.1924(5) 0.1580(4) 0.042(2) Uani 1 1 d . . . . .
H26A H 0.656165 0.2408 0.186237 0.063 Uiso 1 1 calc R U . . .
H26B H 0.69678 0.170368 0.17853 0.063 Uiso 1 1 calc R U . . .
H26C H 0.646813 0.191003 0.114784 0.063 Uiso 1 1 calc R U . . .
C27 C 0.3997(9) 0.1859(5) 0.1170(4) 0.047(2) Uani 1 1 d . . . . .
H27A H 0.41888 0.234624 0.144484 0.07 Uiso 1 1 calc R U . . .
H27B H 0.407985 0.183648 0.073275 0.07 Uiso 1 1 calc R U . . .
H27C H 0.310719 0.160666 0.112501 0.07 Uiso 1 1 calc R U . . .
C28 C 0.4636(8) 0.0776(4) 0.1058(4) 0.0367(18) Uani 1 1 d . . . . .
H28A H 0.524182 0.055536 0.125691 0.055 Uiso 1 1 calc R U . . .
H28B H 0.374332 0.052923 0.101317 0.055 Uiso 1 1 calc R U . . .
H28C H 0.471598 0.075905 0.062091 0.055 Uiso 1 1 calc R U . . .
C29 C 0.5422(7) 0.2397(4) 0.2998(4) 0.0324(17) Uani 1 1 d . . . . .
C30 C 0.4882(8) 0.2366(4) 0.3571(4) 0.0376(18) Uani 1 1 d . . . . .
H30A H 0.511381 0.200001 0.372867 0.056 Uiso 1 1 calc R U . . .
H30B H 0.525284 0.281479 0.393 0.056 Uiso 1 1 calc R U . . .
H30C H 0.393246 0.226333 0.34215 0.056 Uiso 1 1 calc R U . . .
C31 C 0.6915(7) 0.2576(4) 0.3243(4) 0.0356(18) Uani 1 1 d . . . . .
H31A H 0.72694 0.259717 0.287737 0.053 Uiso 1 1 calc R U . . .
H31B H 0.726593 0.302771 0.359857 0.053 Uiso 1 1 calc R U . . .
H31C H 0.716019 0.221697 0.340815 0.053 Uiso 1 1 calc R U . . .
C32 C 0.5056(8) 0.2971(4) 0.2754(4) 0.0396(19) Uani 1 1 d . . . . .
H32A H 0.540107 0.299309 0.238552 0.059 Uiso 1 1 calc R U . . .
H32B H 0.410601 0.286782 0.260523 0.059 Uiso 1 1 calc R U . . .
H32C H 0.542639 0.341928 0.311372 0.059 Uiso 1 1 calc R U . . .
C33 C 0.7942(8) 0.0691(4) 0.3177(4) 0.0372(18) Uani 1 1 d . . . . .
H33A H 0.728638 0.02928 0.281375 0.045 Uiso 1 1 calc R U . . .
H33B H 0.85521 0.050264 0.342966 0.045 Uiso 1 1 calc R U . . .
C34 C 0.8690(10) 0.1151(5) 0.2883(5) 0.054(2) Uani 1 1 d . . . . .
H34A H 0.910457 0.088012 0.25991 0.081 Uiso 1 1 calc R U . . .
H34B H 0.809181 0.13302 0.262143 0.081 Uiso 1 1 calc R U . . .
H34C H 0.935934 0.154033 0.323823 0.081 Uiso 1 1 calc R U . . .
C35 C 0.8120(8) 0.1545(4) 0.4261(4) 0.0407(19) Uani 1 1 d . . . . .
H35A H 0.761205 0.184029 0.445407 0.049 Uiso 1 1 calc R U . . .
H35B H 0.885072 0.185163 0.419022 0.049 Uiso 1 1 calc R U . . .
C36 C 0.8673(9) 0.1229(5) 0.4751(5) 0.052(2) Uani 1 1 d . . . . .
H36A H 0.921642 0.159879 0.516322 0.078 Uiso 1 1 calc R U . . .
H36B H 0.796112 0.093437 0.483753 0.078 Uiso 1 1 calc R U . . .
H36C H 0.920277 0.094573 0.457305 0.078 Uiso 1 1 calc R U . . .
C37 C 0.5393(8) -0.0647(4) 0.3094(4) 0.0325(17) Uani 1 1 d . . . . .
H37A H 0.558761 -0.052858 0.271508 0.039 Uiso 1 1 calc R U . . .
H37B H 0.457402 -0.103118 0.291941 0.039 Uiso 1 1 calc R U . . .
C38 C 0.6476(8) -0.0898(4) 0.3411(4) 0.042(2) Uani 1 1 d . . . . .
H38A H 0.655083 -0.13023 0.308454 0.063 Uiso 1 1 calc R U . . .
H38B H 0.729726 -0.052505 0.357479 0.063 Uiso 1 1 calc R U . . .
H38C H 0.628219 -0.102839 0.377942 0.063 Uiso 1 1 calc R U . . .
C39 C 0.4888(8) -0.0132(4) 0.4124(4) 0.0330(17) Uani 1 1 d . . . . .
H39A H 0.47337 0.029995 0.437593 0.04 Uiso 1 1 calc R U . . .
H39B H 0.564844 -0.020089 0.440864 0.04 Uiso 1 1 calc R U . . .
C40 C 0.3686(8) -0.0750(4) 0.3965(4) 0.0382(18) Uani 1 1 d . . . . .
H40A H 0.352847 -0.078164 0.437601 0.057 Uiso 1 1 calc R U . . .
H40B H 0.292419 -0.06799 0.369177 0.057 Uiso 1 1 calc R U . . .
H40C H 0.383943 -0.118102 0.37245 0.057 Uiso 1 1 calc R U . . .
C41 C -0.1914(8) 0.4895(4) 0.0866(3) 0.0310(16) Uani 1 1 d . . . . .
C42 C -0.1341(7) 0.5488(4) 0.0731(3) 0.0284(15) Uani 1 1 d . . . . .
C43 C -0.2047(8) 0.5591(4) 0.0164(4) 0.0359(18) Uani 1 1 d . . . . .
H43 H -0.17169 0.599525 0.006592 0.043 Uiso 1 1 calc R U . . .
C44 C -0.3206(9) 0.5113(5) -0.0247(4) 0.046(2) Uani 1 1 d . . . . .
H44 H -0.366318 0.519538 -0.062379 0.056 Uiso 1 1 calc R U . . .
C45 C -0.3708(9) 0.4525(4) -0.0125(4) 0.044(2) Uani 1 1 d . . . . .
H45 H -0.449778 0.419808 -0.042113 0.052 Uiso 1 1 calc R U . . .
C46 C -0.3071(7) 0.4399(4) 0.0432(4) 0.0320(16) Uani 1 1 d . . . . .
C47 C -0.0001(8) 0.5973(4) 0.1145(4) 0.0314(16) Uani 1 1 d . . . . .
H47 H 0.01051 0.599744 0.161243 0.038 Uiso 1 1 calc R U . . .
C48 C 0.1033(8) 0.5664(4) 0.0922(4) 0.041(2) Uani 1 1 d . . . . .
H48A H 0.189981 0.597533 0.118803 0.061 Uiso 1 1 calc R U . . .
H48B H 0.094233 0.520901 0.097926 0.061 Uiso 1 1 calc R U . . .
H48C H 0.091871 0.560768 0.045594 0.061 Uiso 1 1 calc R U . . .
C49 C 0.0217(10) 0.6722(4) 0.1129(5) 0.052(2) Uani 1 1 d . . . . .
H49A H 0.109865 0.70032 0.140554 0.078 Uiso 1 1 calc R U . . .
H49B H 0.011029 0.671271 0.067425 0.078 Uiso 1 1 calc R U . . .
H49C H -0.041974 0.692407 0.129721 0.078 Uiso 1 1 calc R U . . .
C50 C -0.3601(9) 0.3726(4) 0.0543(4) 0.042(2) Uani 1 1 d . . . . .
H50 H -0.301892 0.37494 0.097106 0.05 Uiso 1 1 calc R U . . .
C51 C -0.3531(13) 0.3106(5) 0.0018(6) 0.084(4) Uani 1 1 d . . . . .
H51A H -0.264243 0.318276 -0.001503 0.126 Uiso 1 1 calc R U . . .
H51B H -0.376935 0.268828 0.013571 0.126 Uiso 1 1 calc R U . . .
H51C H -0.413503 0.304529 -0.04071 0.126 Uiso 1 1 calc R U . . .
C52 C -0.4949(11) 0.3633(5) 0.0612(6) 0.070(3) Uani 1 1 d . . . . .
H52A H -0.496328 0.404265 0.095479 0.105 Uiso 1 1 calc R U . . .
H52B H -0.556421 0.357583 0.019096 0.105 Uiso 1 1 calc R U . . .
H52C H -0.519853 0.321882 0.073378 0.105 Uiso 1 1 calc R U . . .
C53 C -0.1305(7) 0.6171(4) 0.3173(4) 0.0291(16) Uani 1 1 d . . . . .
C54 C -0.1972(8) 0.6532(4) 0.2826(4) 0.0335(17) Uani 1 1 d . . . . .
C55 C -0.2211(8) 0.7124(4) 0.3197(4) 0.042(2) Uani 1 1 d . . . . .
H55 H -0.263017 0.738451 0.29737 0.051 Uiso 1 1 calc R U . . .
C56 C -0.1860(9) 0.7345(4) 0.3878(5) 0.047(2) Uani 1 1 d . . . . .
H56 H -0.20532 0.774592 0.411577 0.056 Uiso 1 1 calc R U . . .
C57 C -0.1218(9) 0.6976(4) 0.4214(5) 0.046(2) Uani 1 1 d . . . . .
H57 H -0.096047 0.713353 0.468223 0.056 Uiso 1 1 calc R U . . .
C58 C -0.0953(7) 0.6385(4) 0.3875(4) 0.0315(16) Uani 1 1 d . . . . .
C59 C -0.2424(7) 0.6285(4) 0.2088(4) 0.0342(17) Uani 1 1 d . . . . .
H59 H -0.172312 0.611756 0.193245 0.041 Uiso 1 1 calc R U . . .
C60 C -0.2669(10) 0.6845(5) 0.1789(5) 0.054(2) Uani 1 1 d . . . . .
H60A H -0.296092 0.664107 0.130661 0.081 Uiso 1 1 calc R U . . .
H60B H -0.334162 0.702852 0.1939 0.081 Uiso 1 1 calc R U . . .
H60C H -0.186194 0.722379 0.193046 0.081 Uiso 1 1 calc R U . . .
C61 C -0.3684(8) 0.5653(4) 0.1800(4) 0.043(2) Uani 1 1 d . . . . .
H61A H -0.395217 0.550477 0.131679 0.065 Uiso 1 1 calc R U . . .
H61B H -0.350672 0.526735 0.194011 0.065 Uiso 1 1 calc R U . . .
H61C H -0.438294 0.579178 0.196129 0.065 Uiso 1 1 calc R U . . .
C62 C -0.0308(8) 0.5960(4) 0.4241(4) 0.0401(19) Uani 1 1 d . . . . .
H62 H 0.020919 0.573704 0.397303 0.048 Uiso 1 1 calc R U . . .
C63 C 0.0628(10) 0.6397(5) 0.4930(4) 0.056(3) Uani 1 1 d . . . . .
H63A H 0.1004 0.609457 0.513465 0.084 Uiso 1 1 calc R U . . .
H63B H 0.132609 0.674665 0.48914 0.084 Uiso 1 1 calc R U . . .
H63C H 0.015197 0.663081 0.520247 0.084 Uiso 1 1 calc R U . . .
C64 C -0.1372(10) 0.5373(5) 0.4274(4) 0.052(2) Uani 1 1 d . . . . .
H64A H -0.096493 0.509975 0.450733 0.077 Uiso 1 1 calc R U . . .
H64B H -0.193313 0.557554 0.450894 0.077 Uiso 1 1 calc R U . . .
H64C H -0.189541 0.507154 0.382502 0.077 Uiso 1 1 calc R U . . .
C65 C 0.0771(8) 0.3425(4) 0.1637(4) 0.0297(16) Uani 1 1 d . . . . .
C66 C 0.0789(9) 0.3760(4) 0.1106(4) 0.0398(19) Uani 1 1 d . . . . .
H66A H 0.000863 0.391574 0.101197 0.06 Uiso 1 1 calc R U . . .
H66B H 0.156614 0.415945 0.126106 0.06 Uiso 1 1 calc R U . . .
H66C H 0.080431 0.341908 0.070302 0.06 Uiso 1 1 calc R U . . .
C67 C -0.0465(9) 0.2811(4) 0.1396(4) 0.047(2) Uani 1 1 d . . . . .
H67A H -0.04823 0.259326 0.173519 0.071 Uiso 1 1 calc R U . . .
H67B H -0.123274 0.297806 0.130902 0.071 Uiso 1 1 calc R U . . .
H67C H -0.046798 0.246851 0.098946 0.071 Uiso 1 1 calc R U . . .
C68 C 0.1994(9) 0.3186(4) 0.1777(4) 0.043(2) Uani 1 1 d . . . . .
H68A H 0.199432 0.296952 0.211776 0.064 Uiso 1 1 calc R U . . .
H68B H 0.200579 0.28467 0.137186 0.064 Uiso 1 1 calc R U . . .
H68C H 0.276763 0.358707 0.192991 0.064 Uiso 1 1 calc R U . . .
C69 C 0.1054(7) 0.3850(4) 0.3182(3) 0.0286(15) Uani 1 1 d . . . . .
C70 C 0.0223(9) 0.3104(4) 0.3025(4) 0.0392(19) Uani 1 1 d . . . . .
H70A H 0.048227 0.278156 0.269761 0.059 Uiso 1 1 calc R U . . .
H70B H 0.035206 0.298466 0.342862 0.059 Uiso 1 1 calc R U . . .
H70C H -0.069771 0.306892 0.284737 0.059 Uiso 1 1 calc R U . . .
C71 C 0.2497(8) 0.3910(4) 0.3469(4) 0.042(2) Uani 1 1 d . . . . .
H71A H 0.276786 0.35901 0.314526 0.063 Uiso 1 1 calc R U . . .
H71B H 0.302384 0.438799 0.357047 0.063 Uiso 1 1 calc R U . . .
H71C H 0.261913 0.379154 0.387266 0.063 Uiso 1 1 calc R U . . .
C72 C 0.0650(8) 0.4350(4) 0.3690(4) 0.0369(18) Uani 1 1 d . . . . .
H72A H 0.118116 0.482611 0.379013 0.055 Uiso 1 1 calc R U . . .
H72B H -0.027011 0.431447 0.351217 0.055 Uiso 1 1 calc R U . . .
H72C H 0.077966 0.423021 0.409342 0.055 Uiso 1 1 calc R U . . .
C73 C 0.2305(9) 0.7141(4) 0.3679(4) 0.046(2) Uani 1 1 d . . . . .
H73A H 0.308238 0.752426 0.39777 0.055 Uiso 1 1 calc R U . . .
H73B H 0.184015 0.695399 0.395671 0.055 Uiso 1 1 calc R U . . .
C74 C 0.1409(11) 0.7435(5) 0.3261(6) 0.070(3) Uani 1 1 d . . . . .
H74A H 0.116067 0.779883 0.355139 0.105 Uiso 1 1 calc R U . . .
H74B H 0.186831 0.76314 0.299219 0.105 Uiso 1 1 calc R U . . .
H74C H 0.062507 0.706066 0.297119 0.105 Uiso 1 1 calc R U . . .
C75 C 0.3223(10) 0.6739(5) 0.2753(5) 0.054(2) Uani 1 1 d . . . . .
H75A H 0.332791 0.630662 0.247124 0.064 Uiso 1 1 calc R U . . .
H75B H 0.257922 0.688765 0.247419 0.064 Uiso 1 1 calc R U . . .
C76 C 0.4467(12) 0.7278(6) 0.3015(7) 0.084(4) Uani 1 1 d . . . . .
H76A H 0.476412 0.735947 0.264983 0.126 Uiso 1 1 calc R U . . .
H76B H 0.436213 0.770899 0.328787 0.126 Uiso 1 1 calc R U . . .
H76C H 0.511041 0.712829 0.328492 0.126 Uiso 1 1 calc R U . . .
C77 C 0.4825(17) 0.6087(8) 0.4321(4) 0.061(6) Uani 0.495(14) 1 d D . P A 1
H77A H 0.474477 0.656575 0.442693 0.073 Uiso 0.495(14) 1 calc R U P A 1
H77B H 0.574963 0.611643 0.435702 0.073 Uiso 0.495(14) 1 calc R U P A 1
C78 C 0.445(2) 0.5788(11) 0.4825(4) 0.081(6) Uani 0.495(14) 1 d D . P A 1
H78A H 0.502225 0.60833 0.526697 0.121 Uiso 0.495(14) 1 calc R U P A 1
H78B H 0.354711 0.57677 0.480203 0.121 Uiso 0.495(14) 1 calc R U P A 1
H78C H 0.455347 0.531771 0.473201 0.121 Uiso 0.495(14) 1 calc R U P A 1
C77A C 0.4598(18) 0.5715(7) 0.4316(4) 0.044(5) Uani 0.505(14) 1 d D . P A 2
H77C H 0.507182 0.535928 0.430477 0.053 Uiso 0.505(14) 1 calc R U P A 2
H77D H 0.38809 0.559359 0.450327 0.053 Uiso 0.505(14) 1 calc R U P A 2
C78A C 0.552(2) 0.6414(9) 0.4766(6) 0.081(6) Uani 0.505(14) 1 d D . P A 2
H78D H 0.585133 0.639345 0.520773 0.121 Uiso 0.505(14) 1 calc R U P A 2
H78E H 0.62444 0.653373 0.459144 0.121 Uiso 0.505(14) 1 calc R U P A 2
H78F H 0.505175 0.676839 0.479023 0.121 Uiso 0.505(14) 1 calc R U P A 2
C79 C 0.4835(8) 0.5581(4) 0.3195(4) 0.0402(19) Uani 1 1 d . . . . .
H79A H 0.563169 0.597946 0.336991 0.048 Uiso 1 1 calc R U . . .
H79B H 0.43477 0.55768 0.275861 0.048 Uiso 1 1 calc R U . . .
C80 C 0.5222(12) 0.4928(6) 0.3105(6) 0.074(4) Uani 1 1 d . . . . .
H80A H 0.575379 0.489347 0.280251 0.111 Uiso 1 1 calc R U . . .
H80B H 0.572577 0.493129 0.353213 0.111 Uiso 1 1 calc R U . . .
H80C H 0.444003 0.452808 0.292 0.111 Uiso 1 1 calc R U . . .



#----------------------------------------------------------------------------#
#                   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
W1 N2 1.755(6) . ?
W1 N1 1.771(6) . ?
W1 Cl1 2.3670(18) . ?
W1 P2 2.5024(19) . ?
W1 P1 2.5550(17) . ?
W2 N6 1.760(6) . ?
W2 N5 1.763(6) . ?
W2 Cl2 2.3741(17) . ?
W2 P5 2.504(2) . ?
W2 P4 2.5448(19) . ?
P1 C29 1.884(8) . ?
P1 C25 1.902(7) . ?
P1 P2 2.156(2) . ?
P2 P3 2.243(3) . ?
P3 N3 1.690(6) . ?
P3 N4 1.696(6) . ?
P4 C69 1.891(7) . ?
P4 C65 1.903(8) . ?
P4 P5 2.160(2) . ?
P5 P6 2.248(3) . ?
P6 N7 1.686(6) . ?
P6 N8 1.694(7) . ?
N1 C1 1.406(9) . ?
N2 C13 1.409(8) . ?
N3 C33 1.470(10) . ?
N3 C35 1.474(10) . ?
N4 C37 1.450(9) . ?
N4 C39 1.466(8) . ?
N5 C41 1.401(9) . ?
N6 C53 1.405(9) . ?
N7 C73 1.456(11) . ?
N7 C75 1.486(11) . ?
N8 C79 1.458(10) . ?
N8 C77 1.466(2) . ?
N8 C77A 1.466(2) . ?
C1 C6 1.398(11) . ?
C1 C2 1.434(11) . ?
C2 C3 1.395(11) . ?
C2 C7 1.507(12) . ?
C3 C4 1.391(13) . ?
C3 H3 0.95 . ?
C4 C5 1.358(13) . ?
C4 H4 0.95 . ?
C5 C6 1.408(11) . ?
C5 H5 0.95 . ?
C6 C10 1.517(12) . ?
C7 C9 1.532(11) . ?
C7 C8 1.537(10) . ?
C7 H7 1 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 C11 1.535(11) . ?
C10 C12 1.540(11) . ?
C10 H10 1 . ?
C11 H11A 0.98 . ?
C11 H11B 0.98 . ?
C11 H11C 0.98 . ?
C12 H12A 0.98 . ?
C12 H12B 0.98 . ?
C12 H12C 0.98 . ?
C13 C18 1.420(10) . ?
C13 C14 1.431(10) . ?
C14 C15 1.382(9) . ?
C14 C19 1.520(10) . ?
C15 C16 1.373(11) . ?
C15 H15 0.95 . ?
C16 C17 1.382(12) . ?
C16 H16 0.95 . ?
C17 C18 1.395(10) . ?
C17 H17 0.95 . ?
C18 C22 1.503(11) . ?
C19 C20 1.492(12) . ?
C19 C21 1.536(12) . ?
C19 H19 1 . ?
C20 H20A 0.98 . ?
C20 H20B 0.98 . ?
C20 H20C 0.98 . ?
C21 H21A 0.98 . ?
C21 H21B 0.98 . ?
C21 H21C 0.98 . ?
C22 C23 1.526(11) . ?
C22 C24 1.532(11) . ?
C22 H22 1 . ?
C23 H23A 0.98 . ?
C23 H23B 0.98 . ?
C23 H23C 0.98 . ?
C24 H24A 0.98 . ?
C24 H24B 0.98 . ?
C24 H24C 0.98 . ?
C25 C28 1.517(11) . ?
C25 C27 1.530(11) . ?
C25 C26 1.541(9) . ?
C26 H26A 0.98 . ?
C26 H26B 0.98 . ?
C26 H26C 0.98 . ?
C27 H27A 0.98 . ?
C27 H27B 0.98 . ?
C27 H27C 0.98 . ?
C28 H28A 0.98 . ?
C28 H28B 0.98 . ?
C28 H28C 0.98 . ?
C29 C30 1.524(10) . ?
C29 C32 1.534(10) . ?
C29 C31 1.539(10) . ?
C30 H30A 0.98 . ?
C30 H30B 0.98 . ?
C30 H30C 0.98 . ?
C31 H31A 0.98 . ?
C31 H31B 0.98 . ?
C31 H31C 0.98 . ?
C32 H32A 0.98 . ?
C32 H32B 0.98 . ?
C32 H32C 0.98 . ?
C33 C34 1.509(10) . ?
C33 H33A 0.99 . ?
C33 H33B 0.99 . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C35 C36 1.499(11) . ?
C35 H35A 0.99 . ?
C35 H35B 0.99 . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 0.98 . ?
C37 C38 1.507(11) . ?
C37 H37A 0.99 . ?
C37 H37B 0.99 . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
C39 C40 1.541(10) . ?
C39 H39A 0.99 . ?
C39 H39B 0.99 . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
C41 C46 1.405(10) . ?
C41 C42 1.409(9) . ?
C42 C43 1.415(10) . ?
C42 C47 1.517(10) . ?
C43 C44 1.379(12) . ?
C43 H43 0.95 . ?
C44 C45 1.364(11) . ?
C44 H44 0.95 . ?
C45 C46 1.394(10) . ?
C45 H45 0.95 . ?
C46 C50 1.512(10) . ?
C47 C48 1.527(11) . ?
C47 C49 1.544(10) . ?
C47 H47 1 . ?
C48 H48A 0.98 . ?
C48 H48B 0.98 . ?
C48 H48C 0.98 . ?
C49 H49A 0.98 . ?
C49 H49B 0.98 . ?
C49 H49C 0.98 . ?
C50 C52 1.503(13) . ?
C50 C51 1.510(13) . ?
C50 H50 1 . ?
C51 H51A 0.98 . ?
C51 H51B 0.98 . ?
C51 H51C 0.98 . ?
C52 H52A 0.98 . ?
C52 H52B 0.98 . ?
C52 H52C 0.98 . ?
C53 C54 1.413(11) . ?
C53 C58 1.426(10) . ?
C54 C55 1.392(11) . ?
C54 C59 1.496(11) . ?
C55 C56 1.382(12) . ?
C55 H55 0.95 . ?
C56 C57 1.399(13) . ?
C56 H56 0.95 . ?
C57 C58 1.380(11) . ?
C57 H57 0.95 . ?
C58 C62 1.532(11) . ?
C59 C60 1.537(10) . ?
C59 C61 1.566(10) . ?
C59 H59 1 . ?
C60 H60A 0.98 . ?
C60 H60B 0.98 . ?
C60 H60C 0.98 . ?
C61 H61A 0.98 . ?
C61 H61B 0.98 . ?
C61 H61C 0.98 . ?
C62 C63 1.533(12) . ?
C62 C64 1.539(11) . ?
C62 H62 1 . ?
C63 H63A 0.98 . ?
C63 H63B 0.98 . ?
C63 H63C 0.98 . ?
C64 H64A 0.98 . ?
C64 H64B 0.98 . ?
C64 H64C 0.98 . ?
C65 C66 1.526(9) . ?
C65 C68 1.528(11) . ?
C65 C67 1.535(11) . ?
C66 H66A 0.98 . ?
C66 H66B 0.98 . ?
C66 H66C 0.98 . ?
C67 H67A 0.98 . ?
C67 H67B 0.98 . ?
C67 H67C 0.98 . ?
C68 H68A 0.98 . ?
C68 H68B 0.98 . ?
C68 H68C 0.98 . ?
C69 C72 1.521(11) . ?
C69 C70 1.534(9) . ?
C69 C71 1.536(11) . ?
C70 H70A 0.98 . ?
C70 H70B 0.98 . ?
C70 H70C 0.98 . ?
C71 H71A 0.98 . ?
C71 H71B 0.98 . ?
C71 H71C 0.98 . ?
C72 H72A 0.98 . ?
C72 H72B 0.98 . ?
C72 H72C 0.98 . ?
C73 C74 1.537(14) . ?
C73 H73A 0.99 . ?
C73 H73B 0.99 . ?
C74 H74A 0.98 . ?
C74 H74B 0.98 . ?
C74 H74C 0.98 . ?
C75 C76 1.458(14) . ?
C75 H75A 0.99 . ?
C75 H75B 0.99 . ?
C76 H76A 0.98 . ?
C76 H76B 0.98 . ?
C76 H76C 0.98 . ?
C77 C78 1.510(2) . ?
C77 H77A 0.99 . ?
C77 H77B 0.99 . ?
C78 H78A 0.98 . ?
C78 H78B 0.98 . ?
C78 H78C 0.98 . ?
C77A C78A 1.510(2) . ?
C77A H77C 0.99 . ?
C77A H77D 0.99 . ?
C78A H78D 0.98 . ?
C78A H78E 0.98 . ?
C78A H78F 0.98 . ?
C79 C80 1.486(12) . ?
C79 H79A 0.99 . ?
C79 H79B 0.99 . ?
C80 H80A 0.98 . ?
C80 H80B 0.98 . ?
C80 H80C 0.98 . ?

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 W1 N1 113.2(3) . . ?
N2 W1 Cl1 99.3(2) . . ?
N1 W1 Cl1 105.4(2) . . ?
N2 W1 P2 103.1(2) . . ?
N1 W1 P2 98.2(2) . . ?
Cl1 W1 P2 137.57(6) . . ?
N2 W1 P1 132.4(2) . . ?
N1 W1 P1 109.79(18) . . ?
Cl1 W1 P1 88.10(6) . . ?
P2 W1 P1 50.46(6) . . ?
N6 W2 N5 114.1(3) . . ?
N6 W2 Cl2 98.0(2) . . ?
N5 W2 Cl2 103.54(19) . . ?
N6 W2 P5 105.1(2) . . ?
N5 W2 P5 98.4(2) . . ?
Cl2 W2 P5 137.91(7) . . ?
N6 W2 P4 133.5(2) . . ?
N5 W2 P4 108.9(2) . . ?
Cl2 W2 P4 88.09(6) . . ?
P5 W2 P4 50.65(6) . . ?
C29 P1 C25 114.5(3) . . ?
C29 P1 P2 120.8(2) . . ?
C25 P1 P2 110.6(3) . . ?
C29 P1 W1 118.9(2) . . ?
C25 P1 W1 119.0(2) . . ?
P2 P1 W1 63.51(6) . . ?
P1 P2 P3 110.28(10) . . ?
P1 P2 W1 66.04(7) . . ?
P3 P2 W1 108.51(9) . . ?
N3 P3 N4 112.4(3) . . ?
N3 P3 P2 99.3(2) . . ?
N4 P3 P2 96.5(2) . . ?
C69 P4 C65 115.3(3) . . ?
C69 P4 P5 120.0(2) . . ?
C65 P4 P5 109.7(2) . . ?
C69 P4 W2 119.5(3) . . ?
C65 P4 W2 118.4(2) . . ?
P5 P4 W2 63.70(7) . . ?
P4 P5 P6 112.26(10) . . ?
P4 P5 W2 65.65(7) . . ?
P6 P5 W2 106.74(9) . . ?
N7 P6 N8 110.7(3) . . ?
N7 P6 P5 95.6(3) . . ?
N8 P6 P5 100.2(2) . . ?
C1 N1 W1 155.5(5) . . ?
C13 N2 W1 174.0(5) . . ?
C33 N3 C35 116.1(6) . . ?
C33 N3 P3 126.8(5) . . ?
C35 N3 P3 114.6(5) . . ?
C37 N4 C39 116.0(6) . . ?
C37 N4 P3 126.5(5) . . ?
C39 N4 P3 115.1(5) . . ?
C41 N5 W2 159.9(5) . . ?
C53 N6 W2 171.4(5) . . ?
C73 N7 C75 116.3(6) . . ?
C73 N7 P6 116.8(5) . . ?
C75 N7 P6 126.9(6) . . ?
C79 N8 C77 112.0(9) . . ?
C79 N8 C77A 117.1(10) . . ?
C79 N8 P6 127.2(5) . . ?
C77 N8 P6 110.0(10) . . ?
C77A N8 P6 115.4(10) . . ?
C6 C1 N1 119.6(7) . . ?
C6 C1 C2 121.4(7) . . ?
N1 C1 C2 119.0(7) . . ?
C3 C2 C1 116.6(8) . . ?
C3 C2 C7 122.5(8) . . ?
C1 C2 C7 120.8(7) . . ?
C4 C3 C2 122.2(8) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C5 C4 C3 120.0(8) . . ?
C5 C4 H4 120 . . ?
C3 C4 H4 120 . . ?
C4 C5 C6 121.4(9) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C1 C6 C5 118.3(8) . . ?
C1 C6 C10 121.4(7) . . ?
C5 C6 C10 120.2(8) . . ?
C2 C7 C9 114.5(7) . . ?
C2 C7 C8 110.6(6) . . ?
C9 C7 C8 109.6(7) . . ?
C2 C7 H7 107.3 . . ?
C9 C7 H7 107.3 . . ?
C8 C7 H7 107.3 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C6 C10 C11 110.6(7) . . ?
C6 C10 C12 112.7(7) . . ?
C11 C10 C12 110.0(7) . . ?
C6 C10 H10 107.8 . . ?
C11 C10 H10 107.8 . . ?
C12 C10 H10 107.8 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N2 C13 C18 119.9(6) . . ?
N2 C13 C14 119.0(6) . . ?
C18 C13 C14 121.1(6) . . ?
C15 C14 C13 117.0(7) . . ?
C15 C14 C19 121.5(6) . . ?
C13 C14 C19 121.4(6) . . ?
C16 C15 C14 123.0(7) . . ?
C16 C15 H15 118.5 . . ?
C14 C15 H15 118.5 . . ?
C15 C16 C17 119.3(7) . . ?
C15 C16 H16 120.3 . . ?
C17 C16 H16 120.3 . . ?
C16 C17 C18 121.9(8) . . ?
C16 C17 H17 119 . . ?
C18 C17 H17 119 . . ?
C17 C18 C13 117.5(7) . . ?
C17 C18 C22 122.7(7) . . ?
C13 C18 C22 119.6(6) . . ?
C20 C19 C14 110.5(7) . . ?
C20 C19 C21 112.0(7) . . ?
C14 C19 C21 111.9(6) . . ?
C20 C19 H19 107.4 . . ?
C14 C19 H19 107.4 . . ?
C21 C19 H19 107.4 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 C23 114.0(7) . . ?
C18 C22 C24 109.6(7) . . ?
C23 C22 C24 110.0(7) . . ?
C18 C22 H22 107.6 . . ?
C23 C22 H22 107.6 . . ?
C24 C22 H22 107.6 . . ?
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 . . ?
C28 C25 C27 108.2(7) . . ?
C28 C25 C26 110.3(7) . . ?
C27 C25 C26 110.5(6) . . ?
C28 C25 P1 107.9(4) . . ?
C27 C25 P1 107.3(5) . . ?
C26 C25 P1 112.4(5) . . ?
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 . . ?
C30 C29 C32 109.2(7) . . ?
C30 C29 C31 109.0(7) . . ?
C32 C29 C31 108.8(6) . . ?
C30 C29 P1 108.4(5) . . ?
C32 C29 P1 109.3(6) . . ?
C31 C29 P1 112.2(6) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N3 C33 C34 114.2(7) . . ?
N3 C33 H33A 108.7 . . ?
C34 C33 H33A 108.7 . . ?
N3 C33 H33B 108.7 . . ?
C34 C33 H33B 108.7 . . ?
H33A C33 H33B 107.6 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
N3 C35 C36 115.4(7) . . ?
N3 C35 H35A 108.4 . . ?
C36 C35 H35A 108.4 . . ?
N3 C35 H35B 108.4 . . ?
C36 C35 H35B 108.4 . . ?
H35A C35 H35B 107.5 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N4 C37 C38 114.2(7) . . ?
N4 C37 H37A 108.7 . . ?
C38 C37 H37A 108.7 . . ?
N4 C37 H37B 108.7 . . ?
C38 C37 H37B 108.7 . . ?
H37A C37 H37B 107.6 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N4 C39 C40 113.1(6) . . ?
N4 C39 H39A 109 . . ?
C40 C39 H39A 109 . . ?
N4 C39 H39B 109 . . ?
C40 C39 H39B 109 . . ?
H39A C39 H39B 107.8 . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N5 C41 C46 119.0(6) . . ?
N5 C41 C42 119.1(6) . . ?
C46 C41 C42 121.9(6) . . ?
C41 C42 C43 116.6(7) . . ?
C41 C42 C47 122.3(6) . . ?
C43 C42 C47 121.0(6) . . ?
C44 C43 C42 121.0(7) . . ?
C44 C43 H43 119.5 . . ?
C42 C43 H43 119.5 . . ?
C45 C44 C43 121.3(8) . . ?
C45 C44 H44 119.4 . . ?
C43 C44 H44 119.4 . . ?
C44 C45 C46 120.6(8) . . ?
C44 C45 H45 119.7 . . ?
C46 C45 H45 119.7 . . ?
C45 C46 C41 118.4(7) . . ?
C45 C46 C50 120.0(7) . . ?
C41 C46 C50 121.5(7) . . ?
C42 C47 C48 109.2(6) . . ?
C42 C47 C49 114.1(7) . . ?
C48 C47 C49 110.2(7) . . ?
C42 C47 H47 107.7 . . ?
C48 C47 H47 107.7 . . ?
C49 C47 H47 107.7 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C47 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C52 C50 C51 111.4(9) . . ?
C52 C50 C46 113.2(7) . . ?
C51 C50 C46 111.5(8) . . ?
C52 C50 H50 106.8 . . ?
C51 C50 H50 106.8 . . ?
C46 C50 H50 106.7 . . ?
C50 C51 H51A 109.5 . . ?
C50 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
C50 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
N6 C53 C54 119.5(7) . . ?
N6 C53 C58 119.5(7) . . ?
C54 C53 C58 121.0(7) . . ?
C55 C54 C53 117.5(8) . . ?
C55 C54 C59 121.1(7) . . ?
C53 C54 C59 121.4(7) . . ?
C56 C55 C54 122.3(8) . . ?
C56 C55 H55 118.9 . . ?
C54 C55 H55 118.8 . . ?
C55 C56 C57 119.5(8) . . ?
C55 C56 H56 120.2 . . ?
C57 C56 H56 120.2 . . ?
C58 C57 C56 121.0(8) . . ?
C58 C57 H57 119.5 . . ?
C56 C57 H57 119.5 . . ?
C57 C58 C53 118.6(8) . . ?
C57 C58 C62 121.0(7) . . ?
C53 C58 C62 120.3(7) . . ?
C54 C59 C60 114.7(7) . . ?
C54 C59 C61 111.7(6) . . ?
C60 C59 C61 108.5(7) . . ?
C54 C59 H59 107.2 . . ?
C60 C59 H59 107.2 . . ?
C61 C59 H59 107.2 . . ?
C59 C60 H60A 109.5 . . ?
C59 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C59 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C59 C61 H61A 109.5 . . ?
C59 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C59 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
C58 C62 C63 113.8(7) . . ?
C58 C62 C64 109.1(7) . . ?
C63 C62 C64 111.2(7) . . ?
C58 C62 H62 107.5 . . ?
C63 C62 H62 107.5 . . ?
C64 C62 H62 107.5 . . ?
C62 C63 H63A 109.5 . . ?
C62 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C62 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C66 C65 C68 108.7(6) . . ?
C66 C65 C67 109.0(7) . . ?
C68 C65 C67 111.2(6) . . ?
C66 C65 P4 108.8(5) . . ?
C68 C65 P4 111.1(5) . . ?
C67 C65 P4 108.0(5) . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C65 C67 H67A 109.5 . . ?
C65 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C65 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
C65 C68 H68A 109.5 . . ?
C65 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C65 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C72 C69 C70 109.4(6) . . ?
C72 C69 C71 108.8(7) . . ?
C70 C69 C71 109.7(6) . . ?
C72 C69 P4 106.8(5) . . ?
C70 C69 P4 108.8(5) . . ?
C71 C69 P4 113.2(5) . . ?
C69 C70 H70A 109.5 . . ?
C69 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
C69 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C69 C71 H71A 109.5 . . ?
C69 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C69 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C69 C72 H72A 109.5 . . ?
C69 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
C69 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
N7 C73 C74 113.4(8) . . ?
N7 C73 H73A 108.9 . . ?
C74 C73 H73A 108.9 . . ?
N7 C73 H73B 108.9 . . ?
C74 C73 H73B 108.9 . . ?
H73A C73 H73B 107.7 . . ?
C73 C74 H74A 109.5 . . ?
C73 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C73 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C76 C75 N7 111.7(9) . . ?
C76 C75 H75A 109.3 . . ?
N7 C75 H75A 109.3 . . ?
C76 C75 H75B 109.3 . . ?
N7 C75 H75B 109.3 . . ?
H75A C75 H75B 107.9 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
N8 C77 C78 114.3(2) . . ?
N8 C77 H77A 108.7 . . ?
C78 C77 H77A 108.7 . . ?
N8 C77 H77B 108.7 . . ?
C78 C77 H77B 108.7 . . ?
H77A C77 H77B 107.6 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
N8 C77A C78A 114.2(2) . . ?
N8 C77A H77C 108.7 . . ?
C78A C77A H77C 108.7 . . ?
N8 C77A H77D 108.7 . . ?
C78A C77A H77D 108.7 . . ?
H77C C77A H77D 107.6 . . ?
C77A C78A H78D 109.5 . . ?
C77A C78A H78E 109.5 . . ?
H78D C78A H78E 109.5 . . ?
C77A C78A H78F 109.5 . . ?
H78D C78A H78F 109.5 . . ?
H78E C78A H78F 109.5 . . ?
N8 C79 C80 114.1(7) . . ?
N8 C79 H79A 108.7 . . ?
C80 C79 H79A 108.7 . . ?
N8 C79 H79B 108.7 . . ?
C80 C79 H79B 108.7 . . ?
H79A C79 H79B 107.6 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 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
N2 W1 N1 C1 7.0(14) . . . . ?
Cl1 W1 N1 C1 -100.4(13) . . . . ?
P2 W1 N1 C1 115.2(13) . . . . ?
P1 W1 N1 C1 166.0(13) . . . . ?
N4 P3 N3 C33 52.7(7) . . . . ?
P2 P3 N3 C33 -48.3(6) . . . . ?
N4 P3 N3 C35 -108.6(5) . . . . ?
P2 P3 N3 C35 150.4(5) . . . . ?
N3 P3 N4 C37 -51.0(7) . . . . ?
P2 P3 N4 C37 51.8(6) . . . . ?
N3 P3 N4 C39 110.4(6) . . . . ?
P2 P3 N4 C39 -146.8(5) . . . . ?
N6 W2 N5 C41 -17.6(16) . . . . ?
Cl2 W2 N5 C41 87.8(15) . . . . ?
P5 W2 N5 C41 -128.4(15) . . . . ?
P4 W2 N5 C41 -179.6(14) . . . . ?
N8 P6 N7 C73 -125.0(6) . . . . ?
P5 P6 N7 C73 131.9(6) . . . . ?
N8 P6 N7 C75 55.5(8) . . . . ?
P5 P6 N7 C75 -47.6(8) . . . . ?
N7 P6 N8 C79 -57.4(7) . . . . ?
P5 P6 N8 C79 42.6(7) . . . . ?
N7 P6 N8 C77 83.3(6) . . . . ?
P5 P6 N8 C77 -176.7(6) . . . . ?
N7 P6 N8 C77A 115.5(6) . . . . ?
P5 P6 N8 C77A -144.5(6) . . . . ?
W1 N1 C1 C6 -107.1(13) . . . . ?
W1 N1 C1 C2 70.8(15) . . . . ?
C6 C1 C2 C3 1.9(10) . . . . ?
N1 C1 C2 C3 -176.0(6) . . . . ?
C6 C1 C2 C7 -174.7(6) . . . . ?
N1 C1 C2 C7 7.5(10) . . . . ?
C1 C2 C3 C4 0.6(11) . . . . ?
C7 C2 C3 C4 177.2(7) . . . . ?
C2 C3 C4 C5 -3.1(12) . . . . ?
C3 C4 C5 C6 3.1(12) . . . . ?
N1 C1 C6 C5 175.9(6) . . . . ?
C2 C1 C6 C5 -1.9(10) . . . . ?
N1 C1 C6 C10 -6.1(10) . . . . ?
C2 C1 C6 C10 176.1(6) . . . . ?
C4 C5 C6 C1 -0.6(11) . . . . ?
C4 C5 C6 C10 -178.7(7) . . . . ?
C3 C2 C7 C9 20.0(10) . . . . ?
C1 C2 C7 C9 -163.6(7) . . . . ?
C3 C2 C7 C8 -104.5(8) . . . . ?
C1 C2 C7 C8 71.9(9) . . . . ?
C1 C6 C10 C11 -112.6(8) . . . . ?
C5 C6 C10 C11 65.3(9) . . . . ?
C1 C6 C10 C12 123.8(8) . . . . ?
C5 C6 C10 C12 -58.2(10) . . . . ?
N2 C13 C14 C15 176.6(7) . . . . ?
C18 C13 C14 C15 -3.3(11) . . . . ?
N2 C13 C14 C19 -0.5(11) . . . . ?
C18 C13 C14 C19 179.6(7) . . . . ?
C13 C14 C15 C16 2.1(12) . . . . ?
C19 C14 C15 C16 179.2(8) . . . . ?
C14 C15 C16 C17 0.3(13) . . . . ?
C15 C16 C17 C18 -1.6(13) . . . . ?
C16 C17 C18 C13 0.4(12) . . . . ?
C16 C17 C18 C22 175.8(8) . . . . ?
N2 C13 C18 C17 -177.8(7) . . . . ?
C14 C13 C18 C17 2.1(11) . . . . ?
N2 C13 C18 C22 6.7(11) . . . . ?
C14 C13 C18 C22 -173.4(7) . . . . ?
C15 C14 C19 C20 -82.2(9) . . . . ?
C13 C14 C19 C20 94.8(9) . . . . ?
C15 C14 C19 C21 43.3(10) . . . . ?
C13 C14 C19 C21 -139.8(8) . . . . ?
C17 C18 C22 C23 31.2(11) . . . . ?
C13 C18 C22 C23 -153.6(7) . . . . ?
C17 C18 C22 C24 -92.7(9) . . . . ?
C13 C18 C22 C24 82.5(9) . . . . ?
C25 P1 C29 C30 168.4(5) . . . . ?
P2 P1 C29 C30 -55.6(6) . . . . ?
W1 P1 C29 C30 19.1(6) . . . . ?
C25 P1 C29 C32 49.5(6) . . . . ?
P2 P1 C29 C32 -174.5(4) . . . . ?
W1 P1 C29 C32 -99.8(5) . . . . ?
C25 P1 C29 C31 -71.2(6) . . . . ?
P2 P1 C29 C31 64.8(6) . . . . ?
W1 P1 C29 C31 139.5(4) . . . . ?
C35 N3 C33 C34 -72.3(9) . . . . ?
P3 N3 C33 C34 126.7(7) . . . . ?
C33 N3 C35 C36 -74.0(9) . . . . ?
P3 N3 C35 C36 89.4(8) . . . . ?
C39 N4 C37 C38 -58.7(8) . . . . ?
P3 N4 C37 C38 102.5(7) . . . . ?
C37 N4 C39 C40 -56.1(9) . . . . ?
P3 N4 C39 C40 140.5(6) . . . . ?
W2 N5 C41 C46 -100.0(15) . . . . ?
W2 N5 C41 C42 82.2(17) . . . . ?
N5 C41 C42 C43 -176.9(7) . . . . ?
C46 C41 C42 C43 5.3(11) . . . . ?
N5 C41 C42 C47 6.6(11) . . . . ?
C46 C41 C42 C47 -171.2(7) . . . . ?
C41 C42 C43 C44 -3.0(12) . . . . ?
C47 C42 C43 C44 173.6(8) . . . . ?
C42 C43 C44 C45 -0.3(14) . . . . ?
C43 C44 C45 C46 1.4(14) . . . . ?
C44 C45 C46 C41 0.8(13) . . . . ?
C44 C45 C46 C50 -176.8(8) . . . . ?
N5 C41 C46 C45 177.8(7) . . . . ?
C42 C41 C46 C45 -4.3(12) . . . . ?
N5 C41 C46 C50 -4.6(12) . . . . ?
C42 C41 C46 C50 173.2(7) . . . . ?
C41 C42 C47 C48 81.3(9) . . . . ?
C43 C42 C47 C48 -95.1(8) . . . . ?
C41 C42 C47 C49 -154.9(7) . . . . ?
C43 C42 C47 C49 28.8(10) . . . . ?
C45 C46 C50 C52 -61.3(11) . . . . ?
C41 C46 C50 C52 121.2(9) . . . . ?
C45 C46 C50 C51 65.3(11) . . . . ?
C41 C46 C50 C51 -112.2(10) . . . . ?
N6 C53 C54 C55 -177.7(7) . . . . ?
C58 C53 C54 C55 3.2(11) . . . . ?
N6 C53 C54 C59 3.2(10) . . . . ?
C58 C53 C54 C59 -175.9(6) . . . . ?
C53 C54 C55 C56 -2.3(12) . . . . ?
C59 C54 C55 C56 176.8(8) . . . . ?
C54 C55 C56 C57 1.3(13) . . . . ?
C55 C56 C57 C58 -1.3(13) . . . . ?
C56 C57 C58 C53 2.3(12) . . . . ?
C56 C57 C58 C62 -177.1(8) . . . . ?
N6 C53 C58 C57 177.6(7) . . . . ?
C54 C53 C58 C57 -3.3(11) . . . . ?
N6 C53 C58 C62 -3.0(10) . . . . ?
C54 C53 C58 C62 176.1(7) . . . . ?
C55 C54 C59 C60 22.1(11) . . . . ?
C53 C54 C59 C60 -158.8(7) . . . . ?
C55 C54 C59 C61 -101.9(8) . . . . ?
C53 C54 C59 C61 77.2(9) . . . . ?
C57 C58 C62 C63 -31.4(11) . . . . ?
C53 C58 C62 C63 149.3(7) . . . . ?
C57 C58 C62 C64 93.5(9) . . . . ?
C53 C58 C62 C64 -85.9(9) . . . . ?
C65 P4 C69 C72 -167.0(5) . . . . ?
P5 P4 C69 C72 58.4(6) . . . . ?
W2 P4 C69 C72 -16.4(6) . . . . ?
C65 P4 C69 C70 -49.0(7) . . . . ?
P5 P4 C69 C70 176.5(4) . . . . ?
W2 P4 C69 C70 101.7(5) . . . . ?
C65 P4 C69 C71 73.3(6) . . . . ?
P5 P4 C69 C71 -61.2(6) . . . . ?
W2 P4 C69 C71 -136.1(5) . . . . ?
C75 N7 C73 C74 47.7(11) . . . . ?
P6 N7 C73 C74 -131.9(7) . . . . ?
C73 N7 C75 C76 69.1(11) . . . . ?
P6 N7 C75 C76 -111.4(9) . . . . ?
C79 N8 C77 C78 -133.9(17) . . . . ?
P6 N8 C77 C78 79.0(19) . . . . ?
C79 N8 C77A C78A 81.3(19) . . . . ?
P6 N8 C77A C78A -92.4(18) . . . . ?
C77 N8 C79 C80 91.9(11) . . . . ?
C77A N8 C79 C80 59.2(11) . . . . ?
P6 N8 C79 C80 -128.0(8) . . . . ?


_vrf_PLAT972_I                   
;
PROBLEM: Check Calcd Resid. Dens.  0.89A   From W1             -5.12 eA-3  
RESPONSE: Those electron density maxima on Wo1 and Wo2 
are accompanied with deep holes and most likely are artifacts.
;
_vrf_PLAT910_I                   
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         40 Note
RESPONSE: Beamstop theta-min limit set too high
;
# end Validation Reply Form

# END of CIF
_chemical_properties_physical    
Air-sensitive,Moisture-sensitive,Oxygen-sensitive
