# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

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

data_gr12abs
_database_code_depnum_ccdc_archive 'CCDC 1412030'
_audit_update_record             
;
2015-07-10 deposited with the CCDC.
2015-10-29 downloaded from the CCDC.
;

_audit_creation_date             2015-06-03T11:17:07-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C37 H52 Cl Mo N2 O5 P2 W, C12 H30 O6 Li, C6 H6'
_chemical_formula_sum            'C55 H88 Cl Li Mo N2 O11 P2 W'
_chemical_formula_weight         1337.39
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   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                   12.9288(5)
_cell_length_b                   15.1892(6)
_cell_length_c                   16.9523(6)
_cell_angle_alpha                99.703(3)
_cell_angle_beta                 91.898(3)
_cell_angle_gamma                97.591(3)
_cell_volume                     3247.4(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    13114
_cell_measurement_theta_min      2.217
_cell_measurement_theta_max      28.5185

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

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.237
_exptl_crystal_size_mid          0.195
_exptl_crystal_size_min          0.1349
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1372
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
13 -17 6 0.1109
-13 17 -6 0.1049
-1 -4 -22 0.1214
1 4 22 0.0736
-9 15 12 0.1299
-14 -12 6 0.0675
14 12 -6 0.0675

_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    2.105
_exptl_absorpt_correction_type   analytical
_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)
Analytical numeric absorption correction using a multifaceted crystal
                        model based on expressions derived by R.C. Clark & J.S.
        (Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_absorpt_correction_T_min  0.645
_exptl_absorpt_correction_T_max  0.768

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

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_detector_area_resol_mean 8.1883
_diffrn_orient_matrix_ub_11      0.045004
_diffrn_orient_matrix_ub_12      0.021294
_diffrn_orient_matrix_ub_13      -0.015661
_diffrn_orient_matrix_ub_21      0.0001635
_diffrn_orient_matrix_ub_22      0.0387167
_diffrn_orient_matrix_ub_23      0.0299883
_diffrn_orient_matrix_ub_31      0.0323692
_diffrn_orient_matrix_ub_32      -0.0183497
_diffrn_orient_matrix_ub_33      0.0257504
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0629
_diffrn_reflns_number            19595
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         2.22
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_reflns_number_total             11415
_reflns_number_gt                10162
_reflns_threshold_expression     >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-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX (Farrugia, 2012)'

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

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0297P)²+2.6606P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         11415
_refine_ls_number_parameters     667
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.046
_refine_ls_R_factor_gt           0.0392
_refine_ls_wR_factor_ref         0.0889
_refine_ls_wR_factor_gt          0.0821
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_diff_density_max         2.059
_refine_diff_density_min         -0.855
_refine_diff_density_rms         0.112

#----------------------------------------------------------------------------#
#                   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'
Li Li -0.0003 0.0001 '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'
O O 0.0106 0.006 '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'
Cl Cl 0.1484 0.1585 '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'
W W -0.849 6.8722 '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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.1420(3) 0.3026(3) 0.3546(3) 0.0209(10) Uani 1 1 d . . .
C2 C 0.1342(3) 0.3965(3) 0.3705(3) 0.0281(11) Uani 1 1 d . . .
C3 C 0.0412(4) 0.4239(3) 0.4002(3) 0.0343(12) Uani 1 1 d . . .
H3 H 0.0355 0.4851 0.4113 0.041 Uiso 1 1 calc R . .
C4 C -0.0420(4) 0.3617(4) 0.4130(3) 0.0373(13) Uani 1 1 d . . .
H4 H -0.1043 0.3808 0.4299 0.045 Uiso 1 1 calc R . .
C5 C -0.0321(4) 0.2708(3) 0.4006(3) 0.0330(12) Uani 1 1 d . . .
H5 H -0.0879 0.2299 0.411 0.04 Uiso 1 1 calc R . .
C6 C 0.0592(3) 0.2384(3) 0.3728(3) 0.0255(10) Uani 1 1 d . . .
C7 C 0.2244(4) 0.4668(3) 0.3549(3) 0.0349(12) Uani 1 1 d . . .
H7 H 0.2878 0.4377 0.3511 0.042 Uiso 1 1 calc R . .
C8 C 0.2466(5) 0.5514(4) 0.4218(3) 0.0493(15) Uani 1 1 d . . .
H8A H 0.2592 0.5331 0.4724 0.074 Uiso 1 1 calc R . .
H8B H 0.1874 0.5836 0.4245 0.074 Uiso 1 1 calc R . .
H8C H 0.3071 0.5899 0.4099 0.074 Uiso 1 1 calc R . .
C9 C 0.2034(5) 0.4950(4) 0.2752(3) 0.0558(17) Uani 1 1 d . . .
H9A H 0.2605 0.5381 0.2653 0.084 Uiso 1 1 calc R . .
H9B H 0.14 0.5217 0.2764 0.084 Uiso 1 1 calc R . .
H9C H 0.1963 0.4431 0.2334 0.084 Uiso 1 1 calc R . .
C10 C 0.0694(3) 0.1383(3) 0.3628(3) 0.0288(11) Uani 1 1 d . . .
H10 H 0.1441 0.133 0.3635 0.035 Uiso 1 1 calc R . .
C11 C 0.0193(4) 0.0849(3) 0.2828(3) 0.0381(13) Uani 1 1 d . . .
H11A H 0.0285 0.0227 0.2789 0.057 Uiso 1 1 calc R . .
H11B H 0.0521 0.1089 0.2394 0.057 Uiso 1 1 calc R . .
H11C H -0.0539 0.0898 0.2799 0.057 Uiso 1 1 calc R . .
C12 C 0.0234(4) 0.0960(4) 0.4329(3) 0.0457(14) Uani 1 1 d . . .
H12A H 0.0318 0.0333 0.4251 0.068 Uiso 1 1 calc R . .
H12B H -0.0496 0.1018 0.4348 0.068 Uiso 1 1 calc R . .
H12C H 0.0593 0.1266 0.4824 0.068 Uiso 1 1 calc R . .
C13 C 0.1673(3) 0.1426(3) 0.0862(2) 0.0191(9) Uani 1 1 d . . .
C14 C 0.0750(3) 0.1795(3) 0.0692(3) 0.0217(10) Uani 1 1 d . . .
C15 C 0.0201(3) 0.1460(3) -0.0049(3) 0.0267(11) Uani 1 1 d . . .
H15 H -0.0395 0.1702 -0.0176 0.032 Uiso 1 1 calc R . .
C16 C 0.0525(3) 0.0775(3) -0.0599(3) 0.0260(10) Uani 1 1 d . . .
H16 H 0.0149 0.0564 -0.1086 0.031 Uiso 1 1 calc R . .
C17 C 0.1417(3) 0.0410(3) -0.0412(3) 0.0245(10) Uani 1 1 d . . .
H17 H 0.1621 -0.0056 -0.0777 0.029 Uiso 1 1 calc R . .
C18 C 0.2013(3) 0.0724(3) 0.0305(3) 0.0212(10) Uani 1 1 d . . .
C19 C 0.0375(3) 0.2542(3) 0.1283(3) 0.0284(11) Uani 1 1 d . . .
H19 H 0.0786 0.26 0.179 0.034 Uiso 1 1 calc R . .
C20 C 0.0571(4) 0.3451(3) 0.1000(4) 0.0455(14) Uani 1 1 d . . .
H20A H 0.0331 0.3907 0.1387 0.068 Uiso 1 1 calc R . .
H20B H 0.0198 0.341 0.0493 0.068 Uiso 1 1 calc R . .
H20C H 0.1305 0.3607 0.0943 0.068 Uiso 1 1 calc R . .
C21 C -0.0782(3) 0.2331(3) 0.1458(3) 0.0346(12) Uani 1 1 d . . .
H21A H -0.0975 0.2821 0.1835 0.052 Uiso 1 1 calc R . .
H21B H -0.0887 0.1787 0.1679 0.052 Uiso 1 1 calc R . .
H21C H -0.1207 0.2255 0.0969 0.052 Uiso 1 1 calc R . .
C22 C 0.3021(3) 0.0362(3) 0.0493(3) 0.0246(10) Uani 1 1 d . . .
H22 H 0.3071 0.0369 0.1072 0.03 Uiso 1 1 calc R . .
C23 C 0.3983(3) 0.0981(3) 0.0292(3) 0.0323(12) Uani 1 1 d . . .
H23A H 0.4607 0.0739 0.0415 0.048 Uiso 1 1 calc R . .
H23B H 0.4003 0.1573 0.0603 0.048 Uiso 1 1 calc R . .
H23C H 0.3939 0.1016 -0.0268 0.048 Uiso 1 1 calc R . .
C24 C 0.3042(4) -0.0617(3) 0.0078(3) 0.0338(12) Uani 1 1 d . . .
H24A H 0.3692 -0.0806 0.022 0.051 Uiso 1 1 calc R . .
H24B H 0.2973 -0.0653 -0.0493 0.051 Uiso 1 1 calc R . .
H24C H 0.2474 -0.1002 0.0247 0.051 Uiso 1 1 calc R . .
C25 C 0.6172(3) 0.2212(3) 0.2879(3) 0.0267(11) Uani 1 1 d . . .
C26 C 0.6037(3) 0.2093(3) 0.1962(3) 0.0312(11) Uani 1 1 d . . .
H26A H 0.5625 0.1522 0.1756 0.047 Uiso 1 1 calc R . .
H26B H 0.671 0.2115 0.1738 0.047 Uiso 1 1 calc R . .
H26C H 0.569 0.2569 0.1817 0.047 Uiso 1 1 calc R . .
C27 C 0.6729(4) 0.1432(4) 0.3081(3) 0.0369(13) Uani 1 1 d . . .
H27A H 0.6303 0.0867 0.2878 0.055 Uiso 1 1 calc R . .
H27B H 0.684 0.1497 0.3651 0.055 Uiso 1 1 calc R . .
H27C H 0.739 0.1448 0.2838 0.055 Uiso 1 1 calc R . .
C28 C 0.6833(4) 0.3131(3) 0.3200(3) 0.0366(13) Uani 1 1 d . . .
H28A H 0.6916 0.3214 0.3774 0.055 Uiso 1 1 calc R . .
H28B H 0.6489 0.3605 0.3048 0.055 Uiso 1 1 calc R . .
H28C H 0.7508 0.3147 0.2978 0.055 Uiso 1 1 calc R . .
C29 C 0.4876(3) 0.2513(3) 0.4423(3) 0.0257(10) Uani 1 1 d . . .
C30 C 0.5779(4) 0.2201(3) 0.4870(3) 0.0327(12) Uani 1 1 d . . .
H30A H 0.6434 0.246 0.4699 0.049 Uiso 1 1 calc R . .
H30B H 0.5721 0.1555 0.4753 0.049 Uiso 1 1 calc R . .
H30C H 0.5745 0.2394 0.5436 0.049 Uiso 1 1 calc R . .
C31 C 0.3845(3) 0.2087(3) 0.4713(3) 0.0306(11) Uani 1 1 d . . .
H31A H 0.3268 0.2274 0.4444 0.046 Uiso 1 1 calc R . .
H31B H 0.3825 0.2279 0.5281 0.046 Uiso 1 1 calc R . .
H31C H 0.3798 0.1442 0.4595 0.046 Uiso 1 1 calc R . .
C32 C 0.4944(4) 0.3557(3) 0.4614(3) 0.0320(12) Uani 1 1 d . . .
H32A H 0.4376 0.3742 0.4333 0.048 Uiso 1 1 calc R . .
H32B H 0.5596 0.3827 0.4447 0.048 Uiso 1 1 calc R . .
H32C H 0.4904 0.3747 0.518 0.048 Uiso 1 1 calc R . .
C33 C 0.2227(4) -0.0779(3) 0.2206(3) 0.0308(11) Uani 1 1 d . . .
C34 C 0.4404(4) -0.0988(3) 0.2082(3) 0.0305(11) Uani 1 1 d . . .
C35 C 0.4809(4) -0.0461(3) 0.3778(3) 0.0281(11) Uani 1 1 d . . .
C36 C 0.2629(4) -0.0348(3) 0.4022(3) 0.0348(12) Uani 1 1 d . . .
C37 C 0.3134(4) -0.1937(3) 0.3110(3) 0.0321(12) Uani 1 1 d . . .
C38 C 0.3216(6) 0.5512(4) 0.0867(3) 0.0543(17) Uani 1 1 d . . .
H38 H 0.3161 0.5012 0.112 0.065 Uiso 1 1 calc R . .
C39 C 0.4113(6) 0.5777(5) 0.0523(4) 0.0638(19) Uani 1 1 d . . .
H39 H 0.4673 0.5453 0.0542 0.077 Uiso 1 1 calc R . .
C40 C 0.4207(6) 0.6513(5) 0.0148(4) 0.071(2) Uani 1 1 d . . .
H40 H 0.4825 0.6687 -0.0085 0.086 Uiso 1 1 calc R . .
C41 C 0.3395(8) 0.6986(4) 0.0117(4) 0.080(2) Uani 1 1 d . . .
H41 H 0.3458 0.7485 -0.0138 0.096 Uiso 1 1 calc R . .
C42 C 0.2485(7) 0.6739(6) 0.0457(5) 0.094(3) Uani 1 1 d . . .
H42 H 0.1931 0.7069 0.0435 0.113 Uiso 1 1 calc R . .
C43 C 0.2390(6) 0.5993(5) 0.0838(4) 0.078(2) Uani 1 1 d . . .
H43 H 0.1771 0.582 0.1071 0.094 Uiso 1 1 calc R . .
C44 C 0.5309(4) 0.6867(4) 0.2784(3) 0.0413(13) Uani 1 1 d . . .
H44A H 0.5548 0.7503 0.2869 0.062 Uiso 1 1 calc R . .
H44B H 0.513 0.669 0.3285 0.062 Uiso 1 1 calc R . .
H44C H 0.4705 0.673 0.2417 0.062 Uiso 1 1 calc R . .
C45 C 0.5799(4) 0.5427(3) 0.2315(3) 0.0370(13) Uani 1 1 d . . .
H45A H 0.5108 0.5285 0.2046 0.044 Uiso 1 1 calc R . .
H45B H 0.577 0.5208 0.282 0.044 Uiso 1 1 calc R . .
C46 C 0.6567(4) 0.4986(3) 0.1806(3) 0.0419(14) Uani 1 1 d . . .
H46A H 0.6447 0.4339 0.1792 0.05 Uiso 1 1 calc R . .
H46B H 0.6483 0.5097 0.1262 0.05 Uiso 1 1 calc R . .
C47 C 0.8365(5) 0.4846(4) 0.1743(4) 0.0579(17) Uani 1 1 d . . .
H47A H 0.9046 0.5103 0.1981 0.087 Uiso 1 1 calc R . .
H47B H 0.8341 0.4878 0.1182 0.087 Uiso 1 1 calc R . .
H47C H 0.8225 0.4227 0.181 0.087 Uiso 1 1 calc R . .
C48 C 0.7538(5) 0.6674(4) 0.0631(3) 0.0565(17) Uani 1 1 d . . .
H48A H 0.7928 0.6174 0.059 0.085 Uiso 1 1 calc R . .
H48B H 0.7737 0.7025 0.0226 0.085 Uiso 1 1 calc R . .
H48C H 0.6805 0.6453 0.0558 0.085 Uiso 1 1 calc R . .
C49 C 0.7184(4) 0.7983(4) 0.1494(3) 0.0405(13) Uani 1 1 d . . .
H49A H 0.6447 0.7783 0.1541 0.049 Uiso 1 1 calc R . .
H49B H 0.7255 0.8275 0.1028 0.049 Uiso 1 1 calc R . .
C50 C 0.7621(4) 0.8637(4) 0.2239(4) 0.0455(15) Uani 1 1 d . . .
H50A H 0.8335 0.8886 0.2169 0.055 Uiso 1 1 calc R . .
H50B H 0.7209 0.913 0.2339 0.055 Uiso 1 1 calc R . .
C51 C 0.7944(4) 0.8743(4) 0.3637(4) 0.0483(15) Uani 1 1 d . . .
H51A H 0.7907 0.8402 0.4066 0.072 Uiso 1 1 calc R . .
H51B H 0.7511 0.9212 0.3739 0.072 Uiso 1 1 calc R . .
H51C H 0.8654 0.9006 0.3601 0.072 Uiso 1 1 calc R . .
C52 C 0.7408(5) 0.6055(4) 0.4149(3) 0.0524(16) Uani 1 1 d . . .
H52A H 0.6714 0.6203 0.4089 0.079 Uiso 1 1 calc R . .
H52B H 0.7624 0.6155 0.4708 0.079 Uiso 1 1 calc R . .
H52C H 0.7417 0.5433 0.3921 0.079 Uiso 1 1 calc R . .
C53 C 0.9153(5) 0.6411(5) 0.3824(4) 0.0620(19) Uani 1 1 d . . .
H53A H 0.9182 0.5789 0.3585 0.074 Uiso 1 1 calc R . .
H53B H 0.9379 0.6494 0.4387 0.074 Uiso 1 1 calc R . .
C54 C 0.9844(4) 0.7024(5) 0.3414(4) 0.066(2) Uani 1 1 d . . .
H54A H 0.9851 0.7644 0.3677 0.079 Uiso 1 1 calc R . .
H54B H 1.0552 0.688 0.3437 0.079 Uiso 1 1 calc R . .
C55 C 1.0094(5) 0.7462(5) 0.2138(6) 0.095(3) Uani 1 1 d . . .
H55A H 0.9805 0.736 0.1596 0.143 Uiso 1 1 calc R . .
H55B H 1.079 0.7307 0.2141 0.143 Uiso 1 1 calc R . .
H55C H 1.0114 0.8086 0.2369 0.143 Uiso 1 1 calc R . .
Li1 Li 0.7777(6) 0.6774(5) 0.2540(5) 0.0285(18) Uani 1 1 d . . .
N1 N 0.2337(3) 0.2754(2) 0.3220(2) 0.0206(8) Uani 1 1 d . . .
N2 N 0.2276(2) 0.1784(2) 0.1576(2) 0.0195(8) Uani 1 1 d . . .
O1 O 0.1558(3) -0.0872(3) 0.1734(2) 0.0479(10) Uani 1 1 d . . .
O2 O 0.4940(3) -0.1181(3) 0.1579(2) 0.0550(11) Uani 1 1 d . . .
O3 O 0.5553(3) -0.0356(2) 0.4182(2) 0.0436(9) Uani 1 1 d . . .
O4 O 0.2172(3) -0.0250(3) 0.4589(2) 0.0578(11) Uani 1 1 d . . .
O5 O 0.2888(3) -0.2695(2) 0.3153(2) 0.0452(10) Uani 1 1 d . . .
O6 O 0.6118(2) 0.6386(2) 0.2457(2) 0.0314(8) Uani 1 1 d . . .
O7 O 0.7594(3) 0.5339(2) 0.2127(2) 0.0377(9) Uani 1 1 d . . .
O8 O 0.7755(3) 0.7227(2) 0.1409(2) 0.0368(8) Uani 1 1 d . . .
O9 O 0.7588(3) 0.8161(2) 0.2901(2) 0.0361(8) Uani 1 1 d . . .
O10 O 0.8110(3) 0.6614(2) 0.3745(2) 0.0427(9) Uani 1 1 d . . .
O11 O 0.9458(3) 0.6914(3) 0.2596(3) 0.0510(11) Uani 1 1 d . . .
P1 P 0.38191(9) 0.09909(8) 0.27609(7) 0.0212(3) Uani 1 1 d . . .
P2 P 0.48102(8) 0.21783(8) 0.32840(7) 0.0209(3) Uani 1 1 d . . .
Cl1 Cl 0.39848(9) 0.35004(8) 0.18729(8) 0.0318(3) Uani 1 1 d . . .
Mo1 Mo 0.34813(3) -0.06501(3) 0.30200(2) 0.02093(10) Uani 1 1 d . . .
W1 W 0.310871(12) 0.227643(11) 0.243970(10) 0.01840(7) Uani 1 1 d . . .



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

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 N1 1.407(5) . ?
C1 C2 1.423(6) . ?
C1 C6 1.428(6) . ?
C2 C3 1.405(6) . ?
C2 C7 1.535(7) . ?
C3 C4 1.383(7) . ?
C3 H3 0.93 . ?
C4 C5 1.384(7) . ?
C4 H4 0.93 . ?
C5 C6 1.404(6) . ?
C5 H5 0.93 . ?
C6 C10 1.525(6) . ?
C7 C9 1.511(7) . ?
C7 C8 1.553(7) . ?
C7 H7 0.98 . ?
C8 H8A 0.96 . ?
C8 H8B 0.96 . ?
C8 H8C 0.96 . ?
C9 H9A 0.96 . ?
C9 H9B 0.96 . ?
C9 H9C 0.96 . ?
C10 C11 1.533(7) . ?
C10 C12 1.543(7) . ?
C10 H10 0.98 . ?
C11 H11A 0.96 . ?
C11 H11B 0.96 . ?
C11 H11C 0.96 . ?
C12 H12A 0.96 . ?
C12 H12B 0.96 . ?
C12 H12C 0.96 . ?
C13 N2 1.404(5) . ?
C13 C18 1.427(6) . ?
C13 C14 1.425(6) . ?
C14 C15 1.403(6) . ?
C14 C19 1.524(6) . ?
C15 C16 1.394(6) . ?
C15 H15 0.93 . ?
C16 C17 1.393(6) . ?
C16 H16 0.93 . ?
C17 C18 1.395(6) . ?
C17 H17 0.93 . ?
C18 C22 1.523(6) . ?
C19 C20 1.529(7) . ?
C19 C21 1.538(6) . ?
C19 H19 0.98 . ?
C20 H20A 0.96 . ?
C20 H20B 0.96 . ?
C20 H20C 0.96 . ?
C21 H21A 0.96 . ?
C21 H21B 0.96 . ?
C21 H21C 0.96 . ?
C22 C24 1.537(6) . ?
C22 C23 1.541(6) . ?
C22 H22 0.98 . ?
C23 H23A 0.96 . ?
C23 H23B 0.96 . ?
C23 H23C 0.96 . ?
C24 H24A 0.96 . ?
C24 H24B 0.96 . ?
C24 H24C 0.96 . ?
C25 C28 1.540(6) . ?
C25 C26 1.536(6) . ?
C25 C27 1.545(6) . ?
C25 P2 1.908(4) . ?
C26 H26A 0.96 . ?
C26 H26B 0.96 . ?
C26 H26C 0.96 . ?
C27 H27A 0.96 . ?
C27 H27B 0.96 . ?
C27 H27C 0.96 . ?
C28 H28A 0.96 . ?
C28 H28B 0.96 . ?
C28 H28C 0.96 . ?
C29 C31 1.536(6) . ?
C29 C30 1.539(6) . ?
C29 C32 1.554(6) . ?
C29 P2 1.908(5) . ?
C30 H30A 0.96 . ?
C30 H30B 0.96 . ?
C30 H30C 0.96 . ?
C31 H31A 0.96 . ?
C31 H31B 0.96 . ?
C31 H31C 0.96 . ?
C32 H32A 0.96 . ?
C32 H32B 0.96 . ?
C32 H32C 0.96 . ?
C33 O1 1.136(5) . ?
C33 Mo1 2.061(5) . ?
C34 O2 1.142(6) . ?
C34 Mo1 2.056(5) . ?
C35 O3 1.140(5) . ?
C35 Mo1 2.068(5) . ?
C36 O4 1.144(6) . ?
C36 Mo1 2.074(5) . ?
C37 O5 1.168(5) . ?
C37 Mo1 1.980(5) . ?
C38 C39 1.360(9) . ?
C38 C43 1.375(9) . ?
C38 H38 0.93 . ?
C39 C40 1.371(9) . ?
C39 H39 0.93 . ?
C40 C41 1.352(10) . ?
C40 H40 0.93 . ?
C41 C42 1.363(11) . ?
C41 H41 0.93 . ?
C42 C43 1.389(10) . ?
C42 H42 0.93 . ?
C43 H43 0.93 . ?
C44 O6 1.427(6) . ?
C44 H44A 0.96 . ?
C44 H44B 0.96 . ?
C44 H44C 0.96 . ?
C45 O6 1.438(5) . ?
C45 C46 1.489(7) . ?
C45 H45A 0.97 . ?
C45 H45B 0.97 . ?
C46 O7 1.419(6) . ?
C46 H46A 0.97 . ?
C46 H46B 0.97 . ?
C47 O7 1.434(6) . ?
C47 H47A 0.96 . ?
C47 H47B 0.96 . ?
C47 H47C 0.96 . ?
C48 O8 1.436(6) . ?
C48 H48A 0.96 . ?
C48 H48B 0.96 . ?
C48 H48C 0.96 . ?
C49 O8 1.436(6) . ?
C49 C50 1.510(8) . ?
C49 H49A 0.97 . ?
C49 H49B 0.97 . ?
C50 O9 1.432(6) . ?
C50 H50A 0.97 . ?
C50 H50B 0.97 . ?
C51 O9 1.426(6) . ?
C51 H51A 0.96 . ?
C51 H51B 0.96 . ?
C51 H51C 0.96 . ?
C52 O10 1.431(6) . ?
C52 H52A 0.96 . ?
C52 H52B 0.96 . ?
C52 H52C 0.96 . ?
C53 O10 1.430(6) . ?
C53 C54 1.478(9) . ?
C53 H53A 0.97 . ?
C53 H53B 0.97 . ?
C54 O11 1.434(7) . ?
C54 H54A 0.97 . ?
C54 H54B 0.97 . ?
C55 O11 1.433(7) . ?
C55 H55A 0.96 . ?
C55 H55B 0.96 . ?
C55 H55C 0.96 . ?
Li1 O10 2.134(8) . ?
Li1 O6 2.142(8) . ?
Li1 O9 2.140(9) . ?
Li1 O8 2.144(9) . ?
Li1 O7 2.154(9) . ?
Li1 O11 2.153(8) . ?
N1 W1 1.796(4) . ?
N2 W1 1.781(4) . ?
P1 P2 2.1110(16) . ?
P1 W1 2.3983(11) . ?
P1 Mo1 2.5866(12) . ?
P2 W1 2.6191(11) . ?
Cl1 W1 2.4042(11) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 118.2(4) . . ?
N1 C1 C6 121.3(4) . . ?
C2 C1 C6 120.5(4) . . ?
C3 C2 C1 118.5(4) . . ?
C3 C2 C7 120.2(4) . . ?
C1 C2 C7 121.3(4) . . ?
C4 C3 C2 121.3(4) . . ?
C4 C3 H3 119.4 . . ?
C2 C3 H3 119.4 . . ?
C3 C4 C5 119.7(4) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
C4 C5 C6 122.2(5) . . ?
C4 C5 H5 118.9 . . ?
C6 C5 H5 118.9 . . ?
C5 C6 C1 117.5(4) . . ?
C5 C6 C10 121.0(4) . . ?
C1 C6 C10 121.5(4) . . ?
C9 C7 C2 109.7(4) . . ?
C9 C7 C8 109.8(4) . . ?
C2 C7 C8 114.3(4) . . ?
C9 C7 H7 107.6 . . ?
C2 C7 H7 107.6 . . ?
C8 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 C11 112.4(4) . . ?
C6 C10 C12 111.6(4) . . ?
C11 C10 C12 110.1(4) . . ?
C6 C10 H10 107.5 . . ?
C11 C10 H10 107.5 . . ?
C12 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(4) . . ?
N2 C13 C14 119.3(4) . . ?
C18 C13 C14 121.0(4) . . ?
C15 C14 C13 117.9(4) . . ?
C15 C14 C19 120.6(4) . . ?
C13 C14 C19 121.5(4) . . ?
C16 C15 C14 121.7(4) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C17 C16 C15 119.5(4) . . ?
C17 C16 H16 120.3 . . ?
C15 C16 H16 120.3 . . ?
C16 C17 C18 121.9(4) . . ?
C16 C17 H17 119.1 . . ?
C18 C17 H17 119.1 . . ?
C17 C18 C13 118.1(4) . . ?
C17 C18 C22 122.1(4) . . ?
C13 C18 C22 119.8(4) . . ?
C14 C19 C20 111.6(4) . . ?
C14 C19 C21 113.0(4) . . ?
C20 C19 C21 109.9(4) . . ?
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 113.4(4) . . ?
C18 C22 C23 111.1(4) . . ?
C24 C22 C23 110.4(4) . . ?
C18 C22 H22 107.2 . . ?
C24 C22 H22 107.2 . . ?
C23 C22 H22 107.2 . . ?
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 108.9(4) . . ?
C28 C25 C27 110.8(4) . . ?
C26 C25 C27 107.5(4) . . ?
C28 C25 P2 110.3(3) . . ?
C26 C25 P2 107.4(3) . . ?
C27 C25 P2 111.9(3) . . ?
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 C30 107.8(4) . . ?
C31 C29 C32 109.1(4) . . ?
C30 C29 C32 110.4(4) . . ?
C31 C29 P2 107.0(3) . . ?
C30 C29 P2 115.4(3) . . ?
C32 C29 P2 106.9(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O1 C33 Mo1 177.1(5) . . ?
O2 C34 Mo1 177.7(4) . . ?
O3 C35 Mo1 178.6(4) . . ?
O4 C36 Mo1 174.3(5) . . ?
O5 C37 Mo1 177.3(4) . . ?
C39 C38 C43 119.3(6) . . ?
C39 C38 H38 120.4 . . ?
C43 C38 H38 120.4 . . ?
C38 C39 C40 121.1(7) . . ?
C38 C39 H39 119.4 . . ?
C40 C39 H39 119.4 . . ?
C41 C40 C39 119.7(7) . . ?
C41 C40 H40 120.2 . . ?
C39 C40 H40 120.2 . . ?
C40 C41 C42 120.7(7) . . ?
C40 C41 H41 119.7 . . ?
C42 C41 H41 119.7 . . ?
C41 C42 C43 119.7(7) . . ?
C41 C42 H42 120.2 . . ?
C43 C42 H42 120.2 . . ?
C38 C43 C42 119.6(7) . . ?
C38 C43 H43 120.2 . . ?
C42 C43 H43 120.2 . . ?
O6 C44 H44A 109.5 . . ?
O6 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
O6 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O6 C45 C46 108.7(4) . . ?
O6 C45 H45A 109.9 . . ?
C46 C45 H45A 109.9 . . ?
O6 C45 H45B 109.9 . . ?
C46 C45 H45B 109.9 . . ?
H45A C45 H45B 108.3 . . ?
O7 C46 C45 109.2(4) . . ?
O7 C46 H46A 109.8 . . ?
C45 C46 H46A 109.8 . . ?
O7 C46 H46B 109.8 . . ?
C45 C46 H46B 109.8 . . ?
H46A C46 H46B 108.3 . . ?
O7 C47 H47A 109.5 . . ?
O7 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
O7 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O8 C48 H48A 109.5 . . ?
O8 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
O8 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O8 C49 C50 108.1(4) . . ?
O8 C49 H49A 110.1 . . ?
C50 C49 H49A 110.1 . . ?
O8 C49 H49B 110.1 . . ?
C50 C49 H49B 110.1 . . ?
H49A C49 H49B 108.4 . . ?
O9 C50 C49 108.4(4) . . ?
O9 C50 H50A 110 . . ?
C49 C50 H50A 110 . . ?
O9 C50 H50B 110 . . ?
C49 C50 H50B 110 . . ?
H50A C50 H50B 108.4 . . ?
O9 C51 H51A 109.5 . . ?
O9 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
O9 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O10 C52 H52A 109.5 . . ?
O10 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
O10 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O10 C53 C54 108.3(5) . . ?
O10 C53 H53A 110 . . ?
C54 C53 H53A 110 . . ?
O10 C53 H53B 110 . . ?
C54 C53 H53B 110 . . ?
H53A C53 H53B 108.4 . . ?
O11 C54 C53 108.5(5) . . ?
O11 C54 H54A 110 . . ?
C53 C54 H54A 110 . . ?
O11 C54 H54B 110 . . ?
C53 C54 H54B 110 . . ?
H54A C54 H54B 108.4 . . ?
O11 C55 H55A 109.5 . . ?
O11 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
O11 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
O10 Li1 O6 99.6(3) . . ?
O10 Li1 O9 92.4(3) . . ?
O6 Li1 O9 90.9(3) . . ?
O10 Li1 O8 165.2(4) . . ?
O6 Li1 O8 92.4(3) . . ?
O9 Li1 O8 78.6(3) . . ?
O10 Li1 O7 91.7(3) . . ?
O6 Li1 O7 76.4(3) . . ?
O9 Li1 O7 167.2(4) . . ?
O8 Li1 O7 99.7(4) . . ?
O10 Li1 O11 78.5(3) . . ?
O6 Li1 O11 169.9(4) . . ?
O9 Li1 O11 99.0(3) . . ?
O8 Li1 O11 91.2(3) . . ?
O7 Li1 O11 93.7(3) . . ?
C1 N1 W1 155.1(3) . . ?
C13 N2 W1 175.9(3) . . ?
C44 O6 C45 111.8(4) . . ?
C44 O6 Li1 130.1(4) . . ?
C45 O6 Li1 114.1(3) . . ?
C46 O7 C47 112.1(4) . . ?
C46 O7 Li1 112.5(3) . . ?
C47 O7 Li1 125.8(4) . . ?
C48 O8 C49 111.1(4) . . ?
C48 O8 Li1 126.8(4) . . ?
C49 O8 Li1 107.3(4) . . ?
C51 O9 C50 111.8(4) . . ?
C51 O9 Li1 128.0(4) . . ?
C50 O9 Li1 112.1(4) . . ?
C53 O10 C52 110.8(4) . . ?
C53 O10 Li1 109.3(4) . . ?
C52 O10 Li1 121.7(4) . . ?
C54 O11 C55 112.9(5) . . ?
C54 O11 Li1 109.6(4) . . ?
C55 O11 Li1 123.4(4) . . ?
P2 P1 W1 70.69(5) . . ?
P2 P1 Mo1 135.68(6) . . ?
W1 P1 Mo1 148.03(5) . . ?
C25 P2 C29 111.6(2) . . ?
C25 P2 P1 111.71(16) . . ?
C29 P2 P1 117.88(15) . . ?
C25 P2 W1 124.59(15) . . ?
C29 P2 W1 120.14(14) . . ?
P1 P2 W1 59.79(4) . . ?
C37 Mo1 C34 90.6(2) . . ?
C37 Mo1 C33 89.90(18) . . ?
C34 Mo1 C33 88.90(19) . . ?
C37 Mo1 C35 93.49(18) . . ?
C34 Mo1 C35 87.91(18) . . ?
C33 Mo1 C35 175.37(18) . . ?
C37 Mo1 C36 87.5(2) . . ?
C34 Mo1 C36 175.63(18) . . ?
C33 Mo1 C36 95.01(19) . . ?
C35 Mo1 C36 88.29(19) . . ?
C37 Mo1 P1 173.96(14) . . ?
C34 Mo1 P1 87.31(14) . . ?
C33 Mo1 P1 84.42(13) . . ?
C35 Mo1 P1 92.07(13) . . ?
C36 Mo1 P1 95.00(15) . . ?
N2 W1 N1 109.27(15) . . ?
N2 W1 P1 101.64(11) . . ?
N1 W1 P1 111.93(11) . . ?
N2 W1 Cl1 96.27(11) . . ?
N1 W1 Cl1 107.46(11) . . ?
P1 W1 Cl1 127.68(4) . . ?
N2 W1 P2 145.69(11) . . ?
N1 W1 P2 100.15(11) . . ?
P1 W1 P2 49.52(4) . . ?
Cl1 W1 P2 91.23(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 177.5(4) . . . . ?
C6 C1 C2 C3 -3.5(7) . . . . ?
N1 C1 C2 C7 -1.6(6) . . . . ?
C6 C1 C2 C7 177.3(4) . . . . ?
C1 C2 C3 C4 -0.7(7) . . . . ?
C7 C2 C3 C4 178.5(5) . . . . ?
C2 C3 C4 C5 3.4(8) . . . . ?
C3 C4 C5 C6 -1.9(8) . . . . ?
C4 C5 C6 C1 -2.2(7) . . . . ?
C4 C5 C6 C10 177.5(4) . . . . ?
N1 C1 C6 C5 -176.2(4) . . . . ?
C2 C1 C6 C5 4.9(6) . . . . ?
N1 C1 C6 C10 4.1(6) . . . . ?
C2 C1 C6 C10 -174.8(4) . . . . ?
C3 C2 C7 C9 -80.6(6) . . . . ?
C1 C2 C7 C9 98.5(5) . . . . ?
C3 C2 C7 C8 43.2(6) . . . . ?
C1 C2 C7 C8 -137.6(5) . . . . ?
C5 C6 C10 C11 83.3(5) . . . . ?
C1 C6 C10 C11 -97.0(5) . . . . ?
C5 C6 C10 C12 -40.9(6) . . . . ?
C1 C6 C10 C12 138.8(4) . . . . ?
N2 C13 C14 C15 176.1(4) . . . . ?
C18 C13 C14 C15 -1.6(6) . . . . ?
N2 C13 C14 C19 -2.6(6) . . . . ?
C18 C13 C14 C19 179.7(4) . . . . ?
C13 C14 C15 C16 1.5(7) . . . . ?
C19 C14 C15 C16 -179.8(4) . . . . ?
C14 C15 C16 C17 0.0(7) . . . . ?
C15 C16 C17 C18 -1.4(7) . . . . ?
C16 C17 C18 C13 1.3(6) . . . . ?
C16 C17 C18 C22 -176.7(4) . . . . ?
N2 C13 C18 C17 -177.4(4) . . . . ?
C14 C13 C18 C17 0.2(6) . . . . ?
N2 C13 C18 C22 0.6(6) . . . . ?
C14 C13 C18 C22 178.2(4) . . . . ?
C15 C14 C19 C20 -72.4(5) . . . . ?
C13 C14 C19 C20 106.3(5) . . . . ?
C15 C14 C19 C21 52.0(6) . . . . ?
C13 C14 C19 C21 -129.3(4) . . . . ?
C17 C18 C22 C24 -28.3(6) . . . . ?
C13 C18 C22 C24 153.8(4) . . . . ?
C17 C18 C22 C23 96.8(5) . . . . ?
C13 C18 C22 C23 -81.1(5) . . . . ?
C43 C38 C39 C40 0.0(10) . . . . ?
C38 C39 C40 C41 0.0(10) . . . . ?
C39 C40 C41 C42 0.1(12) . . . . ?
C40 C41 C42 C43 -0.1(13) . . . . ?
C39 C38 C43 C42 0.0(11) . . . . ?
C41 C42 C43 C38 0.1(13) . . . . ?
O6 C45 C46 O7 48.1(5) . . . . ?
O8 C49 C50 O9 -54.5(5) . . . . ?
O10 C53 C54 O11 -56.9(7) . . . . ?
C2 C1 N1 W1 -105.5(7) . . . . ?
C6 C1 N1 W1 75.6(8) . . . . ?
C46 C45 O6 C44 166.9(4) . . . . ?
C46 C45 O6 Li1 -33.5(5) . . . . ?
O10 Li1 O6 C44 75.1(5) . . . . ?
O9 Li1 O6 C44 -17.4(6) . . . . ?
O8 Li1 O6 C44 -96.0(5) . . . . ?
O7 Li1 O6 C44 164.6(4) . . . . ?
O11 Li1 O6 C44 153(2) . . . . ?
O10 Li1 O6 C45 -79.9(4) . . . . ?
O9 Li1 O6 C45 -172.4(3) . . . . ?
O8 Li1 O6 C45 108.9(4) . . . . ?
O7 Li1 O6 C45 9.6(4) . . . . ?
O11 Li1 O6 C45 -2(3) . . . . ?
C45 C46 O7 C47 170.8(4) . . . . ?
C45 C46 O7 Li1 -40.8(5) . . . . ?
O10 Li1 O7 C46 117.1(4) . . . . ?
O6 Li1 O7 C46 17.6(4) . . . . ?
O9 Li1 O7 C46 9(2) . . . . ?
O8 Li1 O7 C46 -72.5(4) . . . . ?
O11 Li1 O7 C46 -164.4(4) . . . . ?
O10 Li1 O7 C47 -99.7(5) . . . . ?
O6 Li1 O7 C47 160.9(4) . . . . ?
O9 Li1 O7 C47 151.8(19) . . . . ?
O8 Li1 O7 C47 70.8(5) . . . . ?
O11 Li1 O7 C47 -21.1(6) . . . . ?
C50 C49 O8 C48 -167.7(4) . . . . ?
C50 C49 O8 Li1 49.9(5) . . . . ?
O10 Li1 O8 C48 146.4(16) . . . . ?
O6 Li1 O8 C48 -69.7(5) . . . . ?
O9 Li1 O8 C48 -160.2(4) . . . . ?
O7 Li1 O8 C48 6.9(6) . . . . ?
O11 Li1 O8 C48 100.9(5) . . . . ?
O10 Li1 O8 C49 -78.9(17) . . . . ?
O6 Li1 O8 C49 65.0(4) . . . . ?
O9 Li1 O8 C49 -25.5(4) . . . . ?
O7 Li1 O8 C49 141.6(3) . . . . ?
O11 Li1 O8 C49 -124.4(4) . . . . ?
C49 C50 O9 C51 -177.3(4) . . . . ?
C49 C50 O9 Li1 31.3(5) . . . . ?
O10 Li1 O9 C51 18.4(5) . . . . ?
O6 Li1 O9 C51 118.1(4) . . . . ?
O8 Li1 O9 C51 -149.7(4) . . . . ?
O7 Li1 O9 C51 126.9(19) . . . . ?
O11 Li1 O9 C51 -60.3(5) . . . . ?
O10 Li1 O9 C50 164.2(3) . . . . ?
O6 Li1 O9 C50 -96.1(4) . . . . ?
O8 Li1 O9 C50 -3.9(4) . . . . ?
O7 Li1 O9 C50 -87(2) . . . . ?
O11 Li1 O9 C50 85.5(4) . . . . ?
C54 C53 O10 C52 -178.5(5) . . . . ?
C54 C53 O10 Li1 44.6(6) . . . . ?
O6 Li1 O10 C53 152.3(4) . . . . ?
O9 Li1 O10 C53 -116.4(4) . . . . ?
O8 Li1 O10 C53 -64.4(17) . . . . ?
O7 Li1 O10 C53 75.8(4) . . . . ?
O11 Li1 O10 C53 -17.7(4) . . . . ?
O6 Li1 O10 C52 21.0(5) . . . . ?
O9 Li1 O10 C52 112.3(4) . . . . ?
O8 Li1 O10 C52 164.3(15) . . . . ?
O7 Li1 O10 C52 -55.5(5) . . . . ?
O11 Li1 O10 C52 -149.0(4) . . . . ?
C53 C54 O11 C55 -178.2(5) . . . . ?
C53 C54 O11 Li1 40.1(6) . . . . ?
O10 Li1 O11 C54 -12.6(4) . . . . ?
O6 Li1 O11 C54 -92(3) . . . . ?
O9 Li1 O11 C54 78.0(5) . . . . ?
O8 Li1 O11 C54 156.6(4) . . . . ?
O7 Li1 O11 C54 -103.6(4) . . . . ?
O10 Li1 O11 C55 -149.5(6) . . . . ?
O6 Li1 O11 C55 131(2) . . . . ?
O9 Li1 O11 C55 -58.9(7) . . . . ?
O8 Li1 O11 C55 19.7(7) . . . . ?
O7 Li1 O11 C55 119.5(6) . . . . ?
C28 C25 P2 C29 -52.0(4) . . . . ?
C26 C25 P2 C29 -170.5(3) . . . . ?
C27 C25 P2 C29 71.7(4) . . . . ?
C28 C25 P2 P1 173.7(3) . . . . ?
C26 C25 P2 P1 55.1(3) . . . . ?
C27 C25 P2 P1 -62.6(4) . . . . ?
C28 C25 P2 W1 106.2(3) . . . . ?
C26 C25 P2 W1 -12.3(4) . . . . ?
C27 C25 P2 W1 -130.1(3) . . . . ?
C31 C29 P2 C25 -156.0(3) . . . . ?
C30 C29 P2 C25 -36.0(4) . . . . ?
C32 C29 P2 C25 87.2(3) . . . . ?
C31 C29 P2 P1 -24.7(3) . . . . ?
C30 C29 P2 P1 95.3(3) . . . . ?
C32 C29 P2 P1 -141.6(3) . . . . ?
C31 C29 P2 W1 44.7(3) . . . . ?
C30 C29 P2 W1 164.7(3) . . . . ?
C32 C29 P2 W1 -72.1(3) . . . . ?
W1 P1 P2 C25 -118.38(16) . . . . ?
Mo1 P1 P2 C25 83.53(18) . . . . ?
W1 P1 P2 C29 110.44(16) . . . . ?
Mo1 P1 P2 C29 -47.64(19) . . . . ?
Mo1 P1 P2 W1 -158.09(9) . . . . ?
P2 P1 Mo1 C34 -100.60(15) . . . . ?
W1 P1 Mo1 C34 121.10(16) . . . . ?
P2 P1 Mo1 C33 170.24(16) . . . . ?
W1 P1 Mo1 C33 31.94(17) . . . . ?
P2 P1 Mo1 C35 -12.79(16) . . . . ?
W1 P1 Mo1 C35 -151.09(16) . . . . ?
P2 P1 Mo1 C36 75.68(16) . . . . ?
W1 P1 Mo1 C36 -62.62(17) . . . . ?
C1 N1 W1 N2 -8.3(7) . . . . ?
C1 N1 W1 P1 -120.1(7) . . . . ?
C1 N1 W1 Cl1 95.0(7) . . . . ?
C1 N1 W1 P2 -170.4(7) . . . . ?
P2 P1 W1 N2 158.89(12) . . . . ?
Mo1 P1 W1 N2 -50.62(15) . . . . ?
P2 P1 W1 N1 -84.61(12) . . . . ?
Mo1 P1 W1 N1 65.89(15) . . . . ?
P2 P1 W1 Cl1 51.43(7) . . . . ?
Mo1 P1 W1 Cl1 -158.08(9) . . . . ?
Mo1 P1 W1 P2 150.50(12) . . . . ?
C25 P2 W1 N2 58.0(3) . . . . ?
C29 P2 W1 N2 -145.5(2) . . . . ?
P1 P2 W1 N2 -38.8(2) . . . . ?
C25 P2 W1 N1 -153.0(2) . . . . ?
C29 P2 W1 N1 3.5(2) . . . . ?
P1 P2 W1 N1 110.25(12) . . . . ?
C25 P2 W1 P1 96.80(19) . . . . ?
C29 P2 W1 P1 -106.72(18) . . . . ?
C25 P2 W1 Cl1 -44.97(19) . . . . ?
C29 P2 W1 Cl1 111.52(17) . . . . ?
P1 P2 W1 Cl1 -141.77(5) . . . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# 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_lp10a
_database_code_depnum_ccdc_archive 'CCDC 1412031'
_audit_update_record             
;
2015-07-10 deposited with the CCDC.
2015-10-29 downloaded from the CCDC.
;

_audit_creation_date             2015-06-01T11:09:24-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C37 H52 Cl Cr N2 O5 P2 W, C12 H30 O6 Li'
_chemical_formula_sum            'C49 H82 Cl Cr Li N2 O11 P2 W'
_chemical_formula_weight         1215.35
_chemical_compound_source        'synthesis as described'

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

_symmetry_cell_setting           Monoclinic
_symmetry_space_group_name_H-M   P2(1)/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                   12.7661(8)
_cell_length_b                   33.6930(15)
_cell_length_c                   13.4621(6)
_cell_angle_alpha                90
_cell_angle_beta                 96.479(4)
_cell_angle_gamma                90
_cell_volume                     5753.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    22245
_cell_measurement_theta_min      1.210
_cell_measurement_theta_max      26.275

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

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.27
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2504
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    2.342
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.41
_exptl_absorpt_correction_T_max  0.662

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

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0525
_diffrn_reflns_number            20657
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -40
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.21
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.977
_diffrn_measured_fraction_theta_max 0.977
_reflns_number_total             9891
_reflns_number_gt                7330
_reflns_threshold_expression     >2σ(I)

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

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX (Farrugia, 2012)'

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

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0351P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         9891
_refine_ls_number_parameters     613
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0474
_refine_ls_R_factor_gt           0.0287
_refine_ls_wR_factor_ref         0.0633
_refine_ls_wR_factor_gt          0.0599
_refine_ls_goodness_of_fit_ref   0.892
_refine_ls_restrained_S_all      0.892
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.07
_refine_diff_density_min         -1.7
_refine_diff_density_rms         0.088

#----------------------------------------------------------------------------#
#                   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'
Li Li -0.0003 0.0001 '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'
O O 0.0106 0.006 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.849 6.8722 '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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.8621(3) 0.19311(11) 0.4151(3) 0.0224(8) Uani 1 1 d . . .
C2 C 0.7747(3) 0.21921(11) 0.4104(3) 0.0250(9) Uani 1 1 d . . .
C3 C 0.7455(3) 0.23462(12) 0.4978(3) 0.0310(9) Uani 1 1 d . . .
H3 H 0.6874 0.2524 0.4949 0.037 Uiso 1 1 calc R . .
C4 C 0.7986(4) 0.22493(13) 0.5897(4) 0.0371(10) Uani 1 1 d . . .
H4 H 0.7772 0.2359 0.6492 0.044 Uiso 1 1 calc R . .
C5 C 0.8829(3) 0.19914(13) 0.5944(3) 0.0338(10) Uani 1 1 d . . .
H5 H 0.9192 0.1926 0.6578 0.041 Uiso 1 1 calc R . .
C6 C 0.9162(3) 0.18249(12) 0.5092(3) 0.0268(9) Uani 1 1 d . . .
C7 C 0.7202(3) 0.23215(12) 0.3102(3) 0.0285(9) Uani 1 1 d . . .
H7 H 0.728 0.2102 0.2616 0.034 Uiso 1 1 calc R . .
C8 C 0.7762(4) 0.26849(14) 0.2741(4) 0.0423(12) Uani 1 1 d . . .
H8A H 0.7411 0.2769 0.2091 0.063 Uiso 1 1 calc R . .
H8B H 0.8498 0.2618 0.2676 0.063 Uiso 1 1 calc R . .
H8C H 0.7737 0.2901 0.3225 0.063 Uiso 1 1 calc R . .
C9 C 0.6026(3) 0.24018(14) 0.3099(4) 0.0379(11) Uani 1 1 d . . .
H9A H 0.5727 0.2483 0.2427 0.057 Uiso 1 1 calc R . .
H9B H 0.5923 0.2614 0.3576 0.057 Uiso 1 1 calc R . .
H9C H 0.5673 0.216 0.3292 0.057 Uiso 1 1 calc R . .
C10 C 1.0058(3) 0.15311(13) 0.5143(4) 0.0339(10) Uani 1 1 d . . .
H10 H 1.0365 0.1544 0.4493 0.041 Uiso 1 1 calc R . .
C11 C 0.9653(4) 0.11169(15) 0.5254(5) 0.0590(16) Uani 1 1 d . . .
H11A H 1.0242 0.0929 0.5284 0.089 Uiso 1 1 calc R . .
H11B H 0.9139 0.1053 0.468 0.089 Uiso 1 1 calc R . .
H11C H 0.9315 0.1098 0.5871 0.089 Uiso 1 1 calc R . .
C12 C 1.0943(4) 0.16205(18) 0.5971(4) 0.0574(15) Uani 1 1 d . . .
H12A H 1.1499 0.1421 0.5962 0.086 Uiso 1 1 calc R . .
H12B H 1.0664 0.1614 0.662 0.086 Uiso 1 1 calc R . .
H12C H 1.1234 0.1884 0.5864 0.086 Uiso 1 1 calc R . .
C13 C 0.7440(3) 0.18092(11) 0.0727(3) 0.0224(8) Uani 1 1 d . . .
C14 C 0.7362(3) 0.21324(11) 0.0057(3) 0.0251(9) Uani 1 1 d . . .
C15 C 0.6355(3) 0.22809(12) -0.0263(3) 0.0289(9) Uani 1 1 d . . .
H15 H 0.6283 0.2501 -0.0706 0.035 Uiso 1 1 calc R . .
C16 C 0.5462(3) 0.21117(13) 0.0057(3) 0.0324(10) Uani 1 1 d . . .
H16 H 0.4787 0.2224 -0.0134 0.039 Uiso 1 1 calc R . .
C17 C 0.5559(3) 0.17807(12) 0.0652(3) 0.0297(10) Uani 1 1 d . . .
H17 H 0.4939 0.1661 0.0844 0.036 Uiso 1 1 calc R . .
C18 C 0.6534(3) 0.16138(12) 0.0984(3) 0.0242(8) Uani 1 1 d . . .
C19 C 0.8328(3) 0.23145(12) -0.0326(3) 0.0291(9) Uani 1 1 d . . .
H19 H 0.8948 0.2143 -0.0096 0.035 Uiso 1 1 calc R . .
C20 C 0.8218(4) 0.23266(15) -0.1462(4) 0.0436(12) Uani 1 1 d . . .
H20A H 0.8852 0.2445 -0.1685 0.065 Uiso 1 1 calc R . .
H20B H 0.7601 0.2486 -0.1707 0.065 Uiso 1 1 calc R . .
H20C H 0.813 0.2056 -0.1725 0.065 Uiso 1 1 calc R . .
C21 C 0.8547(4) 0.27295(15) 0.0097(4) 0.0452(12) Uani 1 1 d . . .
H21A H 0.9175 0.2838 -0.0161 0.068 Uiso 1 1 calc R . .
H21B H 0.8666 0.2716 0.0828 0.068 Uiso 1 1 calc R . .
H21C H 0.7941 0.2901 -0.0104 0.068 Uiso 1 1 calc R . .
C22 C 0.6589(3) 0.12362(12) 0.1595(3) 0.0270(9) Uani 1 1 d . . .
H22 H 0.7323 0.113 0.1616 0.032 Uiso 1 1 calc R . .
C23 C 0.5840(4) 0.09167(13) 0.1124(4) 0.0416(12) Uani 1 1 d . . .
H23A H 0.5905 0.0677 0.154 0.062 Uiso 1 1 calc R . .
H23B H 0.6021 0.0853 0.0454 0.062 Uiso 1 1 calc R . .
H23C H 0.5113 0.1015 0.1077 0.062 Uiso 1 1 calc R . .
C24 C 0.6369(4) 0.13070(14) 0.2670(4) 0.0381(11) Uani 1 1 d . . .
H24A H 0.6421 0.1055 0.3036 0.057 Uiso 1 1 calc R . .
H24B H 0.5659 0.1416 0.2673 0.057 Uiso 1 1 calc R . .
H24C H 0.6887 0.1495 0.2991 0.057 Uiso 1 1 calc R . .
C25 C 1.1036(3) 0.11568(12) 0.0198(3) 0.0295(9) Uani 1 1 d . . .
C26 C 1.1918(3) 0.08778(14) -0.0054(4) 0.0376(11) Uani 1 1 d . . .
H26A H 1.2604 0.0993 0.0189 0.056 Uiso 1 1 calc R . .
H26B H 1.1871 0.0841 -0.078 0.056 Uiso 1 1 calc R . .
H26C H 1.1842 0.062 0.0269 0.056 Uiso 1 1 calc R . .
C27 C 1.1129(4) 0.15564(13) -0.0332(4) 0.0398(11) Uani 1 1 d . . .
H27A H 1.1807 0.168 -0.0096 0.06 Uiso 1 1 calc R . .
H27B H 1.0554 0.1731 -0.0182 0.06 Uiso 1 1 calc R . .
H27C H 1.1085 0.1513 -0.1055 0.06 Uiso 1 1 calc R . .
C28 C 0.9974(3) 0.09704(14) -0.0190(3) 0.0369(11) Uani 1 1 d . . .
H28A H 0.9401 0.1145 -0.0034 0.055 Uiso 1 1 calc R . .
H28B H 0.9905 0.0712 0.0132 0.055 Uiso 1 1 calc R . .
H28C H 0.9935 0.0934 -0.0915 0.055 Uiso 1 1 calc R . .
C29 C 1.2362(3) 0.13006(12) 0.2262(3) 0.0281(9) Uani 1 1 d . . .
C30 C 1.3007(3) 0.16009(14) 0.1736(4) 0.0409(11) Uani 1 1 d . . .
H30A H 1.3097 0.1505 0.1064 0.061 Uiso 1 1 calc R . .
H30B H 1.3701 0.1634 0.2121 0.061 Uiso 1 1 calc R . .
H30C H 1.2639 0.1857 0.1687 0.061 Uiso 1 1 calc R . .
C31 C 1.2246(3) 0.14619(14) 0.3300(3) 0.0345(10) Uani 1 1 d . . .
H31A H 1.1831 0.1275 0.3656 0.052 Uiso 1 1 calc R . .
H31B H 1.1886 0.1719 0.324 0.052 Uiso 1 1 calc R . .
H31C H 1.2945 0.1495 0.3673 0.052 Uiso 1 1 calc R . .
C32 C 1.2909(3) 0.08970(14) 0.2375(4) 0.0410(12) Uani 1 1 d . . .
H32A H 1.2473 0.0713 0.2713 0.062 Uiso 1 1 calc R . .
H32B H 1.3597 0.0927 0.2772 0.062 Uiso 1 1 calc R . .
H32C H 1.3008 0.0793 0.1713 0.062 Uiso 1 1 calc R . .
C33 C 0.8456(3) 0.03253(13) 0.1346(4) 0.0361(10) Uani 1 1 d . . .
C34 C 0.8364(3) 0.04164(13) 0.3302(4) 0.0354(11) Uani 1 1 d . . .
C35 C 1.0406(3) 0.02481(13) 0.3672(4) 0.0367(11) Uani 1 1 d . . .
C36 C 1.0483(4) 0.01366(13) 0.1688(4) 0.0349(10) Uani 1 1 d . . .
C37 C 0.9126(3) -0.02635(14) 0.2623(4) 0.0365(10) Uani 1 1 d . . .
C38 C 0.3625(4) 0.08790(16) 0.5276(5) 0.0565(16) Uani 1 1 d . . .
H38A H 0.4137 0.0983 0.4853 0.085 Uiso 1 1 calc R . .
H38B H 0.3303 0.11 0.5605 0.085 Uiso 1 1 calc R . .
H38C H 0.3076 0.0731 0.4863 0.085 Uiso 1 1 calc R . .
C39 C 0.3432(3) 0.04662(15) 0.6639(4) 0.0440(12) Uani 1 1 d . . .
H39A H 0.2842 0.0331 0.6234 0.053 Uiso 1 1 calc R . .
H39B H 0.3138 0.0682 0.7021 0.053 Uiso 1 1 calc R . .
C40 C 0.4014(4) 0.01796(16) 0.7334(4) 0.0520(14) Uani 1 1 d . . .
H40A H 0.355 0.0078 0.7818 0.062 Uiso 1 1 calc R . .
H40B H 0.4261 -0.0048 0.6957 0.062 Uiso 1 1 calc R . .
C41 C 0.5479(6) 0.01439(18) 0.8574(5) 0.078(2) Uani 1 1 d . . .
H41A H 0.6075 0.0294 0.8906 0.116 Uiso 1 1 calc R . .
H41B H 0.5742 -0.009 0.8246 0.116 Uiso 1 1 calc R . .
H41C H 0.502 0.0059 0.907 0.116 Uiso 1 1 calc R . .
C42 C 0.6305(4) 0.01730(15) 0.5653(4) 0.0480(13) Uani 1 1 d . . .
H42A H 0.5626 0.0224 0.5257 0.072 Uiso 1 1 calc R . .
H42B H 0.6251 -0.0066 0.606 0.072 Uiso 1 1 calc R . .
H42C H 0.6849 0.0133 0.5204 0.072 Uiso 1 1 calc R . .
C43 C 0.7545(4) 0.0442(2) 0.6883(6) 0.078(2) Uani 1 1 d . . .
H43A H 0.8111 0.0393 0.6452 0.094 Uiso 1 1 calc R . .
H43B H 0.7493 0.0207 0.7316 0.094 Uiso 1 1 calc R . .
C44 C 0.7794(4) 0.07982(18) 0.7503(5) 0.0617(18) Uani 1 1 d . . .
H44A H 0.8408 0.0745 0.8003 0.074 Uiso 1 1 calc R . .
H44B H 0.7973 0.1022 0.7077 0.074 Uiso 1 1 calc R . .
C45 C 0.7143(4) 0.11734(15) 0.8784(4) 0.0448(12) Uani 1 1 d . . .
H45A H 0.6508 0.1228 0.9108 0.067 Uiso 1 1 calc R . .
H45B H 0.7399 0.1421 0.8513 0.067 Uiso 1 1 calc R . .
H45C H 0.769 0.1062 0.9275 0.067 Uiso 1 1 calc R . .
C46 C 0.6314(5) 0.13577(17) 0.5284(5) 0.0588(15) Uani 1 1 d . . .
H46A H 0.6274 0.1109 0.4903 0.088 Uiso 1 1 calc R . .
H46B H 0.7048 0.1408 0.5554 0.088 Uiso 1 1 calc R . .
H46C H 0.6059 0.1577 0.4844 0.088 Uiso 1 1 calc R . .
C47 C 0.5705(3) 0.16770(14) 0.6668(4) 0.0395(10) Uani 1 1 d . . .
H47A H 0.5649 0.1914 0.6231 0.047 Uiso 1 1 calc R . .
H47B H 0.6377 0.1693 0.7111 0.047 Uiso 1 1 calc R . .
C48 C 0.4808(3) 0.16653(13) 0.7275(4) 0.0392(10) Uani 1 1 d . . .
H48A H 0.4886 0.1878 0.7785 0.047 Uiso 1 1 calc R . .
H48B H 0.4139 0.1709 0.6841 0.047 Uiso 1 1 calc R . .
C49 C 0.4021(4) 0.12654(16) 0.8424(4) 0.0460(12) Uani 1 1 d . . .
H49A H 0.4041 0.1002 0.8733 0.069 Uiso 1 1 calc R . .
H49B H 0.3321 0.1312 0.8062 0.069 Uiso 1 1 calc R . .
H49C H 0.4167 0.1468 0.8944 0.069 Uiso 1 1 calc R . .
Li1 Li 0.5512(5) 0.0842(2) 0.7004(6) 0.0311(16) Uani 1 1 d . . .
N1 N 0.8964(2) 0.17887(9) 0.3262(3) 0.0236(7) Uani 1 1 d . . .
N2 N 0.8453(2) 0.16869(9) 0.1149(3) 0.0252(7) Uani 1 1 d . . .
O1 O 0.7861(3) 0.03476(11) 0.0644(3) 0.0536(10) Uani 1 1 d . . .
O2 O 0.7710(3) 0.04968(10) 0.3787(3) 0.0486(9) Uani 1 1 d . . .
O3 O 1.0993(3) 0.02354(10) 0.4385(3) 0.0521(9) Uani 1 1 d . . .
O4 O 1.1114(3) 0.00471(11) 0.1187(3) 0.0544(9) Uani 1 1 d . . .
O5 O 0.8950(3) -0.05977(9) 0.2670(3) 0.0513(9) Uani 1 1 d . . .
O6 O 0.4143(2) 0.06230(9) 0.6010(3) 0.0383(8) Uani 1 1 d . . .
O7 O 0.4900(3) 0.03869(9) 0.7851(3) 0.0444(8) Uani 1 1 d . . .
O8 O 0.6580(2) 0.05031(9) 0.6288(3) 0.0428(8) Uani 1 1 d . . .
O9 O 0.6899(2) 0.08971(9) 0.7995(3) 0.0404(8) Uani 1 1 d . . .
O10 O 0.5685(2) 0.13271(8) 0.6078(2) 0.0365(7) Uani 1 1 d . . .
O11 O 0.4788(2) 0.12870(9) 0.7751(2) 0.0357(7) Uani 1 1 d . . .
P1 P 0.99565(7) 0.09658(3) 0.24226(9) 0.0251(2) Uani 1 1 d . . .
P2 P 1.09920(7) 0.12566(3) 0.15747(8) 0.0218(2) Uani 1 1 d . . .
Cl1 Cl 1.05005(7) 0.22364(3) 0.19932(8) 0.0295(2) Uani 1 1 d . . .
Cr1 Cr 0.94296(5) 0.026878(18) 0.25071(5) 0.02759(15) Uani 1 1 d . . .
W1 W 0.945839(11) 0.165245(4) 0.214801(12) 0.01887(5) Uani 1 1 d . . .



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

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 N1 1.404(5) . ?
C1 C2 1.417(5) . ?
C1 C6 1.418(6) . ?
C2 C3 1.376(6) . ?
C2 C7 1.511(6) . ?
C3 C4 1.381(6) . ?
C3 H3 0.95 . ?
C4 C5 1.380(6) . ?
C4 H4 0.95 . ?
C5 C6 1.386(6) . ?
C5 H5 0.95 . ?
C6 C10 1.508(6) . ?
C7 C9 1.524(5) . ?
C7 C8 1.525(6) . ?
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 1.501(7) . ?
C10 C12 1.525(6) . ?
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 1.409(5) . ?
C13 C14 1.410(6) . ?
C13 N2 1.414(4) . ?
C14 C15 1.401(5) . ?
C14 C19 1.519(6) . ?
C15 C16 1.386(6) . ?
C15 H15 0.95 . ?
C16 C17 1.370(6) . ?
C16 H16 0.95 . ?
C17 C18 1.393(5) . ?
C17 H17 0.95 . ?
C18 C22 1.512(6) . ?
C19 C20 1.519(6) . ?
C19 C21 1.524(6) . ?
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 1.523(7) . ?
C22 C23 1.529(6) . ?
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 1.532(5) . ?
C25 C26 1.533(6) . ?
C25 C27 1.534(6) . ?
C25 P2 1.891(5) . ?
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 1.523(6) . ?
C29 C30 1.528(6) . ?
C29 C32 1.529(6) . ?
C29 P2 1.889(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 O1 1.146(5) . ?
C33 Cr1 1.893(5) . ?
C34 O2 1.149(6) . ?
C34 Cr1 1.889(5) . ?
C35 O3 1.150(5) . ?
C35 Cr1 1.891(5) . ?
C36 O4 1.148(6) . ?
C36 Cr1 1.886(5) . ?
C37 O5 1.151(5) . ?
C37 Cr1 1.845(5) . ?
C38 O6 1.418(6) . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
C39 O6 1.412(6) . ?
C39 C40 1.485(7) . ?
C39 H39A 0.99 . ?
C39 H39B 0.99 . ?
C40 O7 1.440(5) . ?
C40 H40A 0.99 . ?
C40 H40B 0.99 . ?
C41 O7 1.414(6) . ?
C41 H41A 0.98 . ?
C41 H41B 0.98 . ?
C41 H41C 0.98 . ?
C42 O8 1.423(5) . ?
C42 H42A 0.98 . ?
C42 H42B 0.98 . ?
C42 H42C 0.98 . ?
C43 O8 1.406(5) . ?
C43 C44 1.477(7) . ?
C43 H43A 0.99 . ?
C43 H43B 0.99 . ?
C44 O9 1.423(7) . ?
C44 H44A 0.99 . ?
C44 H44B 0.99 . ?
C45 O9 1.420(5) . ?
C45 H45A 0.98 . ?
C45 H45B 0.98 . ?
C45 H45C 0.98 . ?
C46 O10 1.411(6) . ?
C46 H46A 0.98 . ?
C46 H46B 0.98 . ?
C46 H46C 0.98 . ?
C47 O10 1.420(6) . ?
C47 C48 1.480(7) . ?
C47 H47A 0.99 . ?
C47 H47B 0.99 . ?
C48 O11 1.428(5) . ?
C48 H48A 0.99 . ?
C48 H48B 0.99 . ?
C49 O11 1.409(6) . ?
C49 H49A 0.98 . ?
C49 H49B 0.98 . ?
C49 H49C 0.98 . ?
Li1 O11 2.079(8) . ?
Li1 O10 2.083(8) . ?
Li1 O8 2.094(8) . ?
Li1 O9 2.102(7) . ?
Li1 O7 2.112(8) . ?
Li1 O6 2.204(7) . ?
N1 W1 1.753(4) . ?
N2 W1 1.755(3) . ?
P1 P2 2.0860(15) . ?
P1 W1 2.4168(10) . ?
P1 Cr1 2.4489(12) . ?
P2 W1 2.5592(10) . ?
Cl1 W1 2.3974(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 119.6(3) . . ?
N1 C1 C6 120.5(3) . . ?
C2 C1 C6 119.9(4) . . ?
C3 C2 C1 118.9(4) . . ?
C3 C2 C7 120.9(4) . . ?
C1 C2 C7 120.0(4) . . ?
C2 C3 C4 121.6(4) . . ?
C2 C3 H3 119.2 . . ?
C4 C3 H3 119.2 . . ?
C5 C4 C3 119.4(4) . . ?
C5 C4 H4 120.3 . . ?
C3 C4 H4 120.3 . . ?
C4 C5 C6 121.9(4) . . ?
C4 C5 H5 119.1 . . ?
C6 C5 H5 119.1 . . ?
C5 C6 C1 118.2(4) . . ?
C5 C6 C10 122.0(4) . . ?
C1 C6 C10 119.8(4) . . ?
C2 C7 C9 114.0(4) . . ?
C2 C7 C8 109.3(3) . . ?
C9 C7 C8 110.7(3) . . ?
C2 C7 H7 107.5 . . ?
C9 C7 H7 107.5 . . ?
C8 C7 H7 107.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 C6 110.3(4) . . ?
C11 C10 C12 110.2(4) . . ?
C6 C10 C12 113.5(4) . . ?
C11 C10 H10 107.5 . . ?
C6 C10 H10 107.5 . . ?
C12 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 . . ?
C18 C13 C14 121.2(3) . . ?
C18 C13 N2 120.3(3) . . ?
C14 C13 N2 118.6(3) . . ?
C15 C14 C13 117.9(4) . . ?
C15 C14 C19 120.2(4) . . ?
C13 C14 C19 121.8(3) . . ?
C16 C15 C14 121.1(4) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C17 C16 C15 119.5(4) . . ?
C17 C16 H16 120.2 . . ?
C15 C16 H16 120.2 . . ?
C16 C17 C18 122.4(4) . . ?
C16 C17 H17 118.8 . . ?
C18 C17 H17 118.8 . . ?
C17 C18 C13 117.5(4) . . ?
C17 C18 C22 120.0(3) . . ?
C13 C18 C22 122.5(3) . . ?
C14 C19 C20 111.5(3) . . ?
C14 C19 C21 111.5(4) . . ?
C20 C19 C21 110.1(4) . . ?
C14 C19 H19 107.9 . . ?
C20 C19 H19 107.9 . . ?
C21 C19 H19 107.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C18 C22 C24 112.5(3) . . ?
C18 C22 C23 112.2(3) . . ?
C24 C22 C23 109.3(4) . . ?
C18 C22 H22 107.5 . . ?
C24 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 . . ?
C28 C25 C26 108.5(4) . . ?
C28 C25 C27 108.3(3) . . ?
C26 C25 C27 109.8(4) . . ?
C28 C25 P2 106.5(3) . . ?
C26 C25 P2 115.4(3) . . ?
C27 C25 P2 108.2(3) . . ?
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 C30 107.6(4) . . ?
C31 C29 C32 108.5(4) . . ?
C30 C29 C32 111.8(4) . . ?
C31 C29 P2 107.3(3) . . ?
C30 C29 P2 110.1(3) . . ?
C32 C29 P2 111.5(3) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C29 C32 H32A 109.5 . . ?
C29 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C29 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O1 C33 Cr1 178.0(4) . . ?
O2 C34 Cr1 178.3(4) . . ?
O3 C35 Cr1 179.5(5) . . ?
O4 C36 Cr1 178.4(4) . . ?
O5 C37 Cr1 178.1(5) . . ?
O6 C38 H38A 109.5 . . ?
O6 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
O6 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O6 C39 C40 108.1(4) . . ?
O6 C39 H39A 110.1 . . ?
C40 C39 H39A 110.1 . . ?
O6 C39 H39B 110.1 . . ?
C40 C39 H39B 110.1 . . ?
H39A C39 H39B 108.4 . . ?
O7 C40 C39 107.4(4) . . ?
O7 C40 H40A 110.2 . . ?
C39 C40 H40A 110.2 . . ?
O7 C40 H40B 110.2 . . ?
C39 C40 H40B 110.2 . . ?
H40A C40 H40B 108.5 . . ?
O7 C41 H41A 109.5 . . ?
O7 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
O7 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O8 C42 H42A 109.5 . . ?
O8 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
O8 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O8 C43 C44 108.7(4) . . ?
O8 C43 H43A 109.9 . . ?
C44 C43 H43A 109.9 . . ?
O8 C43 H43B 109.9 . . ?
C44 C43 H43B 109.9 . . ?
H43A C43 H43B 108.3 . . ?
O9 C44 C43 108.7(4) . . ?
O9 C44 H44A 110 . . ?
C43 C44 H44A 110 . . ?
O9 C44 H44B 110 . . ?
C43 C44 H44B 110 . . ?
H44A C44 H44B 108.3 . . ?
O9 C45 H45A 109.5 . . ?
O9 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O9 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O10 C46 H46A 109.5 . . ?
O10 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
O10 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O10 C47 C48 108.7(4) . . ?
O10 C47 H47A 110 . . ?
C48 C47 H47A 110 . . ?
O10 C47 H47B 110 . . ?
C48 C47 H47B 110 . . ?
H47A C47 H47B 108.3 . . ?
O11 C48 C47 109.0(4) . . ?
O11 C48 H48A 109.9 . . ?
C47 C48 H48A 109.9 . . ?
O11 C48 H48B 109.9 . . ?
C47 C48 H48B 109.9 . . ?
H48A C48 H48B 108.3 . . ?
O11 C49 H49A 109.5 . . ?
O11 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
O11 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O11 Li1 O10 78.8(3) . . ?
O11 Li1 O8 164.4(4) . . ?
O10 Li1 O8 91.9(3) . . ?
O11 Li1 O9 91.0(3) . . ?
O10 Li1 O9 99.9(3) . . ?
O8 Li1 O9 78.1(2) . . ?
O11 Li1 O7 92.9(3) . . ?
O10 Li1 O7 164.5(4) . . ?
O8 Li1 O7 98.8(3) . . ?
O9 Li1 O7 93.3(3) . . ?
O11 Li1 O6 99.8(3) . . ?
O10 Li1 O6 91.7(3) . . ?
O8 Li1 O6 93.0(3) . . ?
O9 Li1 O6 165.5(4) . . ?
O7 Li1 O6 76.6(2) . . ?
C1 N1 W1 174.6(3) . . ?
C13 N2 W1 152.2(3) . . ?
C39 O6 C38 111.3(4) . . ?
C39 O6 Li1 106.3(3) . . ?
C38 O6 Li1 119.7(3) . . ?
C41 O7 C40 111.9(4) . . ?
C41 O7 Li1 126.5(4) . . ?
C40 O7 Li1 114.2(3) . . ?
C43 O8 C42 111.6(4) . . ?
C43 O8 Li1 113.1(4) . . ?
C42 O8 Li1 125.0(3) . . ?
C45 O9 C44 112.4(4) . . ?
C45 O9 Li1 129.1(3) . . ?
C44 O9 Li1 110.3(4) . . ?
C46 O10 C47 112.8(4) . . ?
C46 O10 Li1 128.2(4) . . ?
C47 O10 Li1 108.2(3) . . ?
C49 O11 C48 112.5(3) . . ?
C49 O11 Li1 130.7(3) . . ?
C48 O11 Li1 113.3(3) . . ?
P2 P1 W1 68.82(4) . . ?
P2 P1 Cr1 132.08(6) . . ?
W1 P1 Cr1 148.89(4) . . ?
C29 P2 C25 111.44(18) . . ?
C29 P2 P1 112.19(15) . . ?
C25 P2 P1 122.94(13) . . ?
C29 P2 W1 120.58(13) . . ?
C25 P2 W1 119.78(12) . . ?
P1 P2 W1 61.71(4) . . ?
C37 Cr1 C36 89.4(2) . . ?
C37 Cr1 C34 92.1(2) . . ?
C36 Cr1 C34 178.1(2) . . ?
C37 Cr1 C35 91.1(2) . . ?
C36 Cr1 C35 91.7(2) . . ?
C34 Cr1 C35 89.4(2) . . ?
C37 Cr1 C33 92.44(19) . . ?
C36 Cr1 C33 89.2(2) . . ?
C34 Cr1 C33 89.6(2) . . ?
C35 Cr1 C33 176.34(19) . . ?
C37 Cr1 P1 175.86(14) . . ?
C36 Cr1 P1 88.95(13) . . ?
C34 Cr1 P1 89.59(13) . . ?
C35 Cr1 P1 85.12(14) . . ?
C33 Cr1 P1 91.35(14) . . ?
N1 W1 N2 109.60(14) . . ?
N1 W1 Cl1 96.68(10) . . ?
N2 W1 Cl1 104.14(10) . . ?
N1 W1 P1 103.52(10) . . ?
N2 W1 P1 109.73(11) . . ?
Cl1 W1 P1 131.30(3) . . ?
N1 W1 P2 139.12(10) . . ?
N2 W1 P2 108.77(11) . . ?
Cl1 W1 P2 87.17(3) . . ?
P1 W1 P2 49.47(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C1 C2 C3 -176.5(3) . . . . ?
C6 C1 C2 C3 1.6(5) . . . . ?
N1 C1 C2 C7 -1.1(5) . . . . ?
C6 C1 C2 C7 177.0(3) . . . . ?
C1 C2 C3 C4 -0.7(6) . . . . ?
C7 C2 C3 C4 -176.1(4) . . . . ?
C2 C3 C4 C5 -0.1(7) . . . . ?
C3 C4 C5 C6 -0.1(7) . . . . ?
C4 C5 C6 C1 1.0(6) . . . . ?
C4 C5 C6 C10 -177.7(4) . . . . ?
N1 C1 C6 C5 176.4(4) . . . . ?
C2 C1 C6 C5 -1.8(6) . . . . ?
N1 C1 C6 C10 -4.9(5) . . . . ?
C2 C1 C6 C10 176.9(4) . . . . ?
C3 C2 C7 C9 -35.8(5) . . . . ?
C1 C2 C7 C9 148.9(4) . . . . ?
C3 C2 C7 C8 88.7(5) . . . . ?
C1 C2 C7 C8 -86.6(4) . . . . ?
C5 C6 C10 C11 87.8(5) . . . . ?
C1 C6 C10 C11 -90.9(5) . . . . ?
C5 C6 C10 C12 -36.5(6) . . . . ?
C1 C6 C10 C12 144.9(4) . . . . ?
C18 C13 C14 C15 6.7(6) . . . . ?
N2 C13 C14 C15 -172.5(4) . . . . ?
C18 C13 C14 C19 -172.5(4) . . . . ?
N2 C13 C14 C19 8.3(6) . . . . ?
C13 C14 C15 C16 -1.0(6) . . . . ?
C19 C14 C15 C16 178.2(4) . . . . ?
C14 C15 C16 C17 -3.6(7) . . . . ?
C15 C16 C17 C18 2.6(7) . . . . ?
C16 C17 C18 C13 3.0(6) . . . . ?
C16 C17 C18 C22 -176.9(4) . . . . ?
C14 C13 C18 C17 -7.7(6) . . . . ?
N2 C13 C18 C17 171.5(4) . . . . ?
C14 C13 C18 C22 172.2(4) . . . . ?
N2 C13 C18 C22 -8.7(6) . . . . ?
C15 C14 C19 C20 -53.3(5) . . . . ?
C13 C14 C19 C20 125.8(4) . . . . ?
C15 C14 C19 C21 70.1(5) . . . . ?
C13 C14 C19 C21 -110.7(4) . . . . ?
C17 C18 C22 C24 -75.3(5) . . . . ?
C13 C18 C22 C24 104.8(4) . . . . ?
C17 C18 C22 C23 48.4(5) . . . . ?
C13 C18 C22 C23 -131.4(4) . . . . ?
O6 C39 C40 O7 55.9(5) . . . . ?
O8 C43 C44 O9 50.6(8) . . . . ?
O10 C47 C48 O11 48.5(5) . . . . ?
C18 C13 N2 W1 -73.5(7) . . . . ?
C14 C13 N2 W1 105.7(6) . . . . ?
C40 C39 O6 C38 175.8(4) . . . . ?
C40 C39 O6 Li1 -52.2(5) . . . . ?
O11 Li1 O6 C39 -63.7(4) . . . . ?
O10 Li1 O6 C39 -142.7(3) . . . . ?
O8 Li1 O6 C39 125.3(3) . . . . ?
O9 Li1 O6 C39 73.8(17) . . . . ?
O7 Li1 O6 C39 27.0(3) . . . . ?
O11 Li1 O6 C38 63.4(5) . . . . ?
O10 Li1 O6 C38 -15.6(5) . . . . ?
O8 Li1 O6 C38 -107.6(4) . . . . ?
O9 Li1 O6 C38 -159.0(16) . . . . ?
O7 Li1 O6 C38 154.1(4) . . . . ?
C39 C40 O7 C41 176.9(5) . . . . ?
C39 C40 O7 Li1 -31.1(6) . . . . ?
O11 Li1 O7 C41 -110.4(5) . . . . ?
O10 Li1 O7 C41 -167.6(14) . . . . ?
O8 Li1 O7 C41 59.2(6) . . . . ?
O9 Li1 O7 C41 -19.3(6) . . . . ?
O6 Li1 O7 C41 150.2(5) . . . . ?
O11 Li1 O7 C40 102.4(4) . . . . ?
O10 Li1 O7 C40 45.2(17) . . . . ?
O8 Li1 O7 C40 -88.0(4) . . . . ?
O9 Li1 O7 C40 -166.5(4) . . . . ?
O6 Li1 O7 C40 3.0(4) . . . . ?
C44 C43 O8 C42 178.6(6) . . . . ?
C44 C43 O8 Li1 -34.3(8) . . . . ?
O11 Li1 O8 C43 55.8(16) . . . . ?
O10 Li1 O8 C43 108.9(5) . . . . ?
O9 Li1 O8 C43 9.2(5) . . . . ?
O7 Li1 O8 C43 -82.4(5) . . . . ?
O6 Li1 O8 C43 -159.3(4) . . . . ?
O11 Li1 O8 C42 -162.3(14) . . . . ?
O10 Li1 O8 C42 -109.2(4) . . . . ?
O9 Li1 O8 C42 151.1(4) . . . . ?
O7 Li1 O8 C42 59.5(5) . . . . ?
O6 Li1 O8 C42 -17.4(5) . . . . ?
C43 C44 O9 C45 165.8(5) . . . . ?
C43 C44 O9 Li1 -42.6(6) . . . . ?
O11 Li1 O9 C45 -4.4(6) . . . . ?
O10 Li1 O9 C45 74.5(5) . . . . ?
O8 Li1 O9 C45 164.4(4) . . . . ?
O7 Li1 O9 C45 -97.3(5) . . . . ?
O6 Li1 O9 C45 -142.7(16) . . . . ?
O11 Li1 O9 C44 -149.9(4) . . . . ?
O10 Li1 O9 C44 -71.1(4) . . . . ?
O8 Li1 O9 C44 18.8(4) . . . . ?
O7 Li1 O9 C44 117.1(4) . . . . ?
O6 Li1 O9 C44 71.8(18) . . . . ?
C48 C47 O10 C46 163.5(4) . . . . ?
C48 C47 O10 Li1 -48.8(4) . . . . ?
O11 Li1 O10 C46 168.4(4) . . . . ?
O8 Li1 O10 C46 1.1(5) . . . . ?
O9 Li1 O10 C46 79.4(5) . . . . ?
O7 Li1 O10 C46 -132.7(15) . . . . ?
O6 Li1 O10 C46 -91.9(5) . . . . ?
O11 Li1 O10 C47 27.3(3) . . . . ?
O8 Li1 O10 C47 -140.0(3) . . . . ?
O9 Li1 O10 C47 -61.7(4) . . . . ?
O7 Li1 O10 C47 86.2(16) . . . . ?
O6 Li1 O10 C47 127.0(3) . . . . ?
C47 C48 O11 C49 174.0(4) . . . . ?
C47 C48 O11 Li1 -24.6(5) . . . . ?
O10 Li1 O11 C49 156.2(4) . . . . ?
O8 Li1 O11 C49 -149.3(14) . . . . ?
O9 Li1 O11 C49 -103.9(4) . . . . ?
O7 Li1 O11 C49 -10.5(5) . . . . ?
O6 Li1 O11 C49 66.4(5) . . . . ?
O10 Li1 O11 C48 -0.9(3) . . . . ?
O8 Li1 O11 C48 53.6(16) . . . . ?
O9 Li1 O11 C48 98.9(3) . . . . ?
O7 Li1 O11 C48 -167.7(3) . . . . ?
O6 Li1 O11 C48 -90.8(4) . . . . ?
C31 C29 P2 C25 168.7(3) . . . . ?
C30 C29 P2 C25 52.0(3) . . . . ?
C32 C29 P2 C25 -72.7(4) . . . . ?
C31 C29 P2 P1 -49.0(3) . . . . ?
C30 C29 P2 P1 -165.8(3) . . . . ?
C32 C29 P2 P1 69.6(3) . . . . ?
C31 C29 P2 W1 20.3(3) . . . . ?
C30 C29 P2 W1 -96.5(3) . . . . ?
C32 C29 P2 W1 138.9(3) . . . . ?
C28 C25 P2 C29 158.4(3) . . . . ?
C26 C25 P2 C29 38.0(4) . . . . ?
C27 C25 P2 C29 -85.4(3) . . . . ?
C28 C25 P2 P1 20.9(3) . . . . ?
C26 C25 P2 P1 -99.5(3) . . . . ?
C27 C25 P2 P1 137.1(2) . . . . ?
C28 C25 P2 W1 -52.9(3) . . . . ?
C26 C25 P2 W1 -173.3(3) . . . . ?
C27 C25 P2 W1 63.3(3) . . . . ?
W1 P1 P2 C29 113.85(14) . . . . ?
Cr1 P1 P2 C29 -93.61(15) . . . . ?
W1 P1 P2 C25 -108.87(15) . . . . ?
Cr1 P1 P2 C25 43.66(17) . . . . ?
Cr1 P1 P2 W1 152.53(7) . . . . ?
P2 P1 Cr1 C36 8.25(15) . . . . ?
W1 P1 Cr1 C36 131.90(17) . . . . ?
P2 P1 Cr1 C34 -170.54(15) . . . . ?
W1 P1 Cr1 C34 -46.89(17) . . . . ?
P2 P1 Cr1 C35 100.04(16) . . . . ?
W1 P1 Cr1 C35 -136.31(18) . . . . ?
P2 P1 Cr1 C33 -80.94(16) . . . . ?
W1 P1 Cr1 C33 42.71(18) . . . . ?
C13 N2 W1 N1 12.4(6) . . . . ?
C13 N2 W1 Cl1 -90.1(6) . . . . ?
C13 N2 W1 P1 125.5(6) . . . . ?
C13 N2 W1 P2 178.1(5) . . . . ?
P2 P1 W1 N1 -144.85(10) . . . . ?
Cr1 P1 W1 N1 76.65(14) . . . . ?
P2 P1 W1 N2 98.23(12) . . . . ?
Cr1 P1 W1 N2 -40.27(16) . . . . ?
P2 P1 W1 Cl1 -33.11(6) . . . . ?
Cr1 P1 W1 Cl1 -171.61(9) . . . . ?
Cr1 P1 W1 P2 -138.50(12) . . . . ?
C29 P2 W1 N1 -41.6(2) . . . . ?
C25 P2 W1 N1 172.6(2) . . . . ?
P1 P2 W1 N1 58.80(16) . . . . ?
C29 P2 W1 N2 159.34(19) . . . . ?
C25 P2 W1 N2 13.52(19) . . . . ?
P1 P2 W1 N2 -100.28(11) . . . . ?
C29 P2 W1 Cl1 55.36(16) . . . . ?
C25 P2 W1 Cl1 -90.46(15) . . . . ?
P1 P2 W1 Cl1 155.74(5) . . . . ?
C29 P2 W1 P1 -100.38(17) . . . . ?
C25 P2 W1 P1 113.80(16) . . . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_chemical_properties_physical    'Air-sensitive, Moisture-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
_database_code_depnum_ccdc_archive 'CCDC 1412032'
_audit_update_record             
;
2015-07-10 deposited with the CCDC.
2015-10-29 downloaded from the CCDC.
;

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

_audit_creation_date             2015-06-02
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C52 H90 Cl Li N2 O8 P3 W2'
_chemical_formula_sum            'C52 H90 Cl Li N2 O8 P3 W2'
_chemical_formula_weight         1374.26
_chemical_absolute_configuration unk
_chemical_compound_source        'synthesis as described'

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

_symmetry_cell_setting           Orthorhombic
_symmetry_space_group_name_H-M   Pna2(1)
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_Int_Tables_number      33

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

_cell_length_a                   24.4070(2)
_cell_length_b                   13.1021(3)
_cell_length_c                   19.3701(4)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6194.2(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    79418
_cell_measurement_theta_min      2.500
_cell_measurement_theta_max      35.805

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

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.21
_exptl_crystal_density_diffrn    1.474
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2772
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    3.879
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.410
_exptl_absorpt_correction_T_max  0.443

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

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_unetI/netI     0.0436
_diffrn_reflns_number            50220
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.67
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_reflns_number_total             10893
_reflns_number_gt                9600
_reflns_threshold_expression     >2σ(I)

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

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX (Farrugia, 2012)'

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

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0572P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         10893
_refine_ls_number_parameters     545
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_gt           0.0375
_refine_ls_wR_factor_ref         0.0926
_refine_ls_wR_factor_gt          0.0896
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_restrained_S_all      1.016
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.003(9)
_refine_diff_density_max         1.059
_refine_diff_density_min         -1.288
_refine_diff_density_rms         0.115

#----------------------------------------------------------------------------#
#                   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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.849 6.8722 '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'
Li Li -0.0003 0.0001 '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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.9345(3) 0.9583(5) 0.5546(5) 0.0395(18) Uani 1 1 d . . .
C2 C 0.9257(4) 0.9838(7) 0.6247(4) 0.045(2) Uani 1 1 d . . .
C3 C 0.9714(5) 1.0062(9) 0.6665(6) 0.066(3) Uani 1 1 d . . .
H3 H 0.9656 1.0275 0.7128 0.079 Uiso 1 1 calc R . .
C4 C 1.0241(5) 0.9980(12) 0.6422(7) 0.087(4) Uani 1 1 d . . .
H4 H 1.0542 1.0127 0.6716 0.105 Uiso 1 1 calc R . .
C5 C 1.0332(4) 0.9679(12) 0.5738(8) 0.089(4) Uani 1 1 d . . .
H5 H 1.0697 0.9607 0.5574 0.106 Uiso 1 1 calc R . .
C6 C 0.9894(4) 0.9484(7) 0.5295(6) 0.054(2) Uani 1 1 d . . .
C7 C 0.8697(5) 0.9889(8) 0.6579(5) 0.0559(12) Uani 1 1 d . . .
H7 H 0.8423 0.9748 0.6207 0.067 Uiso 1 1 calc R . .
C8 C 0.8630(7) 0.9056(12) 0.7117(7) 0.0893(14) Uani 1 1 d . . .
H8A H 0.8721 0.8394 0.6911 0.134 Uiso 1 1 calc R . .
H8B H 0.8251 0.9047 0.7281 0.134 Uiso 1 1 calc R . .
H8C H 0.8877 0.919 0.7506 0.134 Uiso 1 1 calc R . .
C9 C 0.8562(7) 1.0939(12) 0.6871(7) 0.0893(14) Uani 1 1 d . . .
H9A H 0.8195 1.0927 0.7076 0.134 Uiso 1 1 calc R . .
H9B H 0.8573 1.1446 0.6499 0.134 Uiso 1 1 calc R . .
H9C H 0.8832 1.112 0.7225 0.134 Uiso 1 1 calc R . .
C10 C 0.9994(4) 0.9193(7) 0.4553(5) 0.0559(12) Uani 1 1 d . . .
H10 H 0.9675 0.876 0.4416 0.067 Uiso 1 1 calc R . .
C11 C 1.0484(6) 0.8535(10) 0.4469(8) 0.0893(14) Uani 1 1 d . . .
H11A H 1.0462 0.796 0.4792 0.134 Uiso 1 1 calc R . .
H11B H 1.0815 0.8935 0.4566 0.134 Uiso 1 1 calc R . .
H11C H 1.0499 0.8277 0.3995 0.134 Uiso 1 1 calc R . .
C12 C 1.0002(7) 1.0063(11) 0.4053(7) 0.0893(14) Uani 1 1 d . . .
H12A H 0.9671 1.0476 0.4114 0.134 Uiso 1 1 calc R . .
H12B H 1.0014 0.9796 0.3581 0.134 Uiso 1 1 calc R . .
H12C H 1.0326 1.0486 0.4138 0.134 Uiso 1 1 calc R . .
C13 C 0.8383(3) 1.1913(6) 0.3996(5) 0.0363(18) Uani 1 1 d . . .
C14 C 0.8509(4) 1.2706(6) 0.4429(8) 0.059(2) Uani 1 1 d . . .
C15 C 0.8421(5) 1.3718(8) 0.4180(8) 0.075(4) Uani 1 1 d . . .
H15 H 0.8503 1.4281 0.447 0.09 Uiso 1 1 calc R . .
C16 C 0.8223(6) 1.3891(10) 0.3545(9) 0.088(4) Uani 1 1 d . . .
H16 H 0.8138 1.4571 0.3414 0.105 Uiso 1 1 calc R . .
C17 C 0.8137(6) 1.3089(8) 0.3057(7) 0.073(3) Uani 1 1 d . . .
H17 H 0.805 1.323 0.2589 0.087 Uiso 1 1 calc R . .
C18 C 0.8186(4) 1.2098(7) 0.3296(6) 0.052(2) Uani 1 1 d . . .
C19 C 0.8717(5) 1.2517(8) 0.5113(5) 0.0559(12) Uani 1 1 d . . .
H19 H 0.8533 1.1882 0.5281 0.067 Uiso 1 1 calc R . .
C20 C 0.9319(6) 1.2285(11) 0.5086(7) 0.0893(14) Uani 1 1 d . . .
H20A H 0.9455 1.2156 0.5554 0.134 Uiso 1 1 calc R . .
H20B H 0.9515 1.2869 0.4887 0.134 Uiso 1 1 calc R . .
H20C H 0.938 1.168 0.4799 0.134 Uiso 1 1 calc R . .
C21 C 0.8564(6) 1.3385(11) 0.5641(7) 0.0893(14) Uani 1 1 d . . .
H21A H 0.8713 1.3215 0.6096 0.134 Uiso 1 1 calc R . .
H21B H 0.8164 1.3445 0.5671 0.134 Uiso 1 1 calc R . .
H21C H 0.8719 1.4034 0.5483 0.134 Uiso 1 1 calc R . .
C22 C 0.8084(5) 1.1236(8) 0.2797(5) 0.0559(12) Uani 1 1 d . . .
H22 H 0.7964 1.0631 0.3072 0.067 Uiso 1 1 calc R . .
C23 C 0.8612(6) 1.0938(12) 0.2419(7) 0.0893(14) Uani 1 1 d . . .
H23A H 0.8534 1.0383 0.2094 0.134 Uiso 1 1 calc R . .
H23B H 0.8886 1.0711 0.2755 0.134 Uiso 1 1 calc R . .
H23C H 0.8753 1.153 0.2165 0.134 Uiso 1 1 calc R . .
C24 C 0.7637(6) 1.1450(11) 0.2250(7) 0.0893(14) Uani 1 1 d . . .
H24A H 0.76 1.0856 0.1946 0.134 Uiso 1 1 calc R . .
H24B H 0.7741 1.2048 0.1975 0.134 Uiso 1 1 calc R . .
H24C H 0.7287 1.1581 0.2481 0.134 Uiso 1 1 calc R . .
C25 C 0.7376(4) 0.7623(6) 0.3713(5) 0.042(2) Uani 1 1 d . . .
C26 C 0.7337(4) 0.8515(7) 0.3205(5) 0.046(2) Uani 1 1 d . . .
H26A H 0.7707 0.873 0.3071 0.069 Uiso 1 1 calc R . .
H26B H 0.7146 0.9086 0.3425 0.069 Uiso 1 1 calc R . .
H26C H 0.7135 0.8299 0.2793 0.069 Uiso 1 1 calc R . .
C27 C 0.7680(4) 0.6736(7) 0.3359(5) 0.052(2) Uani 1 1 d . . .
H27A H 0.8049 0.6958 0.323 0.078 Uiso 1 1 calc R . .
H27B H 0.7479 0.6528 0.2945 0.078 Uiso 1 1 calc R . .
H27C H 0.7705 0.6157 0.3679 0.078 Uiso 1 1 calc R . .
C28 C 0.6801(4) 0.7303(8) 0.3914(6) 0.055(2) Uani 1 1 d . . .
H28A H 0.682 0.6738 0.4245 0.082 Uiso 1 1 calc R . .
H28B H 0.6601 0.7083 0.3502 0.082 Uiso 1 1 calc R . .
H28C H 0.6611 0.7882 0.4126 0.082 Uiso 1 1 calc R . .
C29 C 0.7965(4) 0.7003(6) 0.5090(4) 0.0382(19) Uani 1 1 d . . .
C30 C 0.8499(4) 0.6530(7) 0.4838(6) 0.051(2) Uani 1 1 d . . .
H30A H 0.8442 0.6219 0.4383 0.076 Uiso 1 1 calc R . .
H30B H 0.8619 0.6005 0.5165 0.076 Uiso 1 1 calc R . .
H30C H 0.8781 0.706 0.4803 0.076 Uiso 1 1 calc R . .
C31 C 0.7532(4) 0.6157(6) 0.5187(5) 0.051(2) Uani 1 1 d . . .
H31A H 0.746 0.5827 0.4742 0.076 Uiso 1 1 calc R . .
H31B H 0.7193 0.6457 0.5365 0.076 Uiso 1 1 calc R . .
H31C H 0.767 0.5649 0.5515 0.076 Uiso 1 1 calc R . .
C32 C 0.8063(4) 0.7475(7) 0.5789(4) 0.043(2) Uani 1 1 d . . .
H32A H 0.7722 0.7776 0.5961 0.064 Uiso 1 1 calc R . .
H32B H 0.8343 0.8008 0.575 0.064 Uiso 1 1 calc R . .
H32C H 0.8189 0.6948 0.6112 0.064 Uiso 1 1 calc R . .
C33 C 0.6724(10) 1.2780(9) 0.5950(6) 0.126(9) Uani 1 1 d . . .
C37 C 0.6561(5) 1.2296(8) 0.4446(8) 0.074(3) Uani 1 1 d . . .
C41 C 0.7077(4) 0.9944(6) 0.6448(4) 0.0401(19) Uani 1 1 d . . .
C42 C 0.6506(4) 0.8444(8) 0.5732(4) 0.044(2) Uani 1 1 d . . .
C43 C 0.6124(5) 0.9684(8) 0.4753(5) 0.052(2) Uani 1 1 d . . .
C44 C 0.5975(4) 1.0209(7) 0.6092(5) 0.046(2) Uani 1 1 d . A .
N1 N 0.8915(3) 0.9374(5) 0.5106(3) 0.0310(14) Uani 1 1 d . . .
N2 N 0.8435(3) 1.0915(5) 0.4190(3) 0.0312(15) Uani 1 1 d . . .
P1 P 0.74993(9) 0.94710(14) 0.48735(13) 0.0318(4) Uani 1 1 d . . .
P2 P 0.77774(8) 0.80822(13) 0.44919(15) 0.0307(4) Uani 1 1 d . . .
P3 P 0.68378(11) 1.17957(17) 0.52498(15) 0.0410(5) Uani 1 1 d . . .
Cl1 Cl 0.88109(9) 0.88306(16) 0.34424(14) 0.0439(5) Uani 1 1 d . . .
W1 W 0.842270(11) 0.96028(2) 0.44435(9) 0.02710(8) Uani 1 1 d . . .
W2 W 0.662682(12) 0.99181(2) 0.55620(9) 0.03265(8) Uani 1 1 d . . .
O1 O 0.7285(3) 0.9885(6) 0.6967(4) 0.063(2) Uani 1 1 d . . .
O2 O 0.6427(3) 0.7588(5) 0.5849(4) 0.0563(18) Uani 1 1 d . . .
O3 O 0.5798(4) 0.9474(7) 0.4334(5) 0.088(3) Uani 1 1 d . . .
O4 O 0.5581(3) 1.0328(6) 0.6436(4) 0.0629(19) Uani 1 1 d . A .
Li1 Li 0.5119(5) 0.9851(4) 0.6992(6) 0.128(12) Uani 1 1 d D . .
O5 O 0.4765(4) 0.8587(7) 0.6344(3) 0.0620(14) Uani 0.681(7) 1 d PD A 1
O6 O 0.5233(4) 0.8475(6) 0.7603(3) 0.0620(14) Uani 0.681(7) 1 d PD A 1
C45 C 0.4845(7) 0.8724(11) 0.5626(4) 0.093(3) Uani 0.681(7) 1 d PD A 1
H45A H 0.4673 0.9365 0.5481 0.139 Uiso 0.681(7) 1 calc PR A 1
H45B H 0.4679 0.8153 0.5375 0.139 Uiso 0.681(7) 1 calc PR A 1
H45C H 0.5239 0.8749 0.5527 0.139 Uiso 0.681(7) 1 calc PR A 1
C46 C 0.4997(6) 0.7654(6) 0.6588(4) 0.108(4) Uani 0.681(7) 1 d PD A 1
H46A H 0.5392 0.7621 0.6471 0.13 Uiso 0.681(7) 1 calc PR A 1
H46B H 0.481 0.7063 0.6375 0.13 Uiso 0.681(7) 1 calc PR A 1
C47 C 0.4922(6) 0.7646(6) 0.7333(4) 0.108(4) Uani 0.681(7) 1 d PD A 1
H47A H 0.453 0.773 0.7449 0.13 Uiso 0.681(7) 1 calc PR A 1
H47B H 0.5053 0.6992 0.7529 0.13 Uiso 0.681(7) 1 calc PR A 1
C48 C 0.5288(8) 0.8426(13) 0.8329(3) 0.093(3) Uani 0.681(7) 1 d PD A 1
H48A H 0.5497 0.9018 0.8492 0.139 Uiso 0.681(7) 1 calc PR A 1
H48B H 0.5481 0.7798 0.8457 0.139 Uiso 0.681(7) 1 calc PR A 1
H48C H 0.4924 0.843 0.8543 0.139 Uiso 0.681(7) 1 calc PR A 1
O7 O 0.4238(5) 1.0490(8) 0.7099(8) 0.0620(14) Uani 0.681(7) 1 d PD A 1
O8 O 0.5174(3) 1.0851(8) 0.7794(6) 0.0620(14) Uani 0.681(7) 1 d PD A 1
C49 C 0.3774(8) 0.984(2) 0.7052(14) 0.093(3) Uani 0.681(7) 1 d PD A 1
H49A H 0.3806 0.941 0.6639 0.139 Uiso 0.681(7) 1 calc PR A 1
H49B H 0.344 1.0253 0.702 0.139 Uiso 0.681(7) 1 calc PR A 1
H49C H 0.3755 0.9405 0.7463 0.139 Uiso 0.681(7) 1 calc PR A 1
C50 C 0.4246(3) 1.1136(10) 0.7650(9) 0.108(4) Uani 0.681(7) 1 d PD A 1
H50A H 0.4258 1.0735 0.8083 0.13 Uiso 0.681(7) 1 calc PR A 1
H50B H 0.3908 1.1553 0.7654 0.13 Uiso 0.681(7) 1 calc PR A 1
C51 C 0.4721(5) 1.1803(8) 0.7618(10) 0.108(4) Uani 0.681(7) 1 d PD A 1
H51A H 0.4717 1.2343 0.7976 0.13 Uiso 0.681(7) 1 calc PR A 1
H51B H 0.4776 1.2108 0.7155 0.13 Uiso 0.681(7) 1 calc PR A 1
C52 C 0.5641(5) 1.1468(11) 0.7921(11) 0.093(3) Uani 0.681(7) 1 d PD A 1
H52A H 0.5954 1.1031 0.8036 0.139 Uiso 0.681(7) 1 calc PR A 1
H52B H 0.5566 1.193 0.8307 0.139 Uiso 0.681(7) 1 calc PR A 1
H52C H 0.5726 1.1868 0.7507 0.139 Uiso 0.681(7) 1 calc PR A 1
O5A O 0.4926(8) 0.8273(11) 0.6788(6) 0.0620(14) Uani 0.319(7) 1 d PD A 2
O6A O 0.5302(8) 0.9023(12) 0.7996(7) 0.0620(14) Uani 0.319(7) 1 d PD A 2
C45A C 0.5106(15) 0.800(2) 0.6118(7) 0.093(3) Uani 0.319(7) 1 d PD A 2
H45D H 0.495 0.8477 0.578 0.139 Uiso 0.319(7) 1 calc PR A 2
H45E H 0.4987 0.7307 0.6011 0.139 Uiso 0.319(7) 1 calc PR A 2
H45F H 0.5507 0.8038 0.6099 0.139 Uiso 0.319(7) 1 calc PR A 2
C46A C 0.5141(12) 0.7612(5) 0.7307(8) 0.108(4) Uani 0.319(7) 1 d PD A 2
H46C H 0.5543 0.754 0.7254 0.13 Uiso 0.319(7) 1 calc PR A 2
H46D H 0.4972 0.6928 0.7273 0.13 Uiso 0.319(7) 1 calc PR A 2
C47A C 0.5011(12) 0.8082(10) 0.7968(6) 0.108(4) Uani 0.319(7) 1 d PD A 2
H47C H 0.4612 0.8204 0.8004 0.13 Uiso 0.319(7) 1 calc PR A 2
H47D H 0.5125 0.7631 0.8352 0.13 Uiso 0.319(7) 1 calc PR A 2
C48A C 0.5236(16) 0.953(2) 0.8636(11) 0.093(3) Uani 0.319(7) 1 d PD A 2
H48D H 0.5438 1.0174 0.8628 0.139 Uiso 0.319(7) 1 calc PR A 2
H48E H 0.5379 0.9095 0.9008 0.139 Uiso 0.319(7) 1 calc PR A 2
H48F H 0.4847 0.9664 0.8717 0.139 Uiso 0.319(7) 1 calc PR A 2
O7A O 0.4244(10) 1.0239(15) 0.7087(18) 0.0620(14) Uani 0.319(7) 1 d PD A 2
O8A O 0.5069(7) 1.1325(18) 0.7654(12) 0.0620(14) Uani 0.319(7) 1 d PD A 2
C49A C 0.3791(11) 0.959(3) 0.694(3) 0.093(3) Uani 0.319(7) 1 d PD A 2
H49D H 0.392 0.8982 0.6697 0.139 Uiso 0.319(7) 1 calc PR A 2
H49E H 0.3526 0.9956 0.6653 0.139 Uiso 0.319(7) 1 calc PR A 2
H49F H 0.3616 0.9386 0.7375 0.139 Uiso 0.319(7) 1 calc PR A 2
C50A C 0.4148(5) 1.1105(18) 0.7423(19) 0.108(4) Uani 0.319(7) 1 d PD A 2
H50C H 0.4118 1.0961 0.7923 0.13 Uiso 0.319(7) 1 calc PR A 2
H50D H 0.3794 1.1393 0.7267 0.13 Uiso 0.319(7) 1 calc PR A 2
C51A C 0.4580(8) 1.1853(11) 0.731(2) 0.108(4) Uani 0.319(7) 1 d PD A 2
H51C H 0.4493 1.2512 0.7536 0.13 Uiso 0.319(7) 1 calc PR A 2
H51D H 0.4645 1.197 0.6812 0.13 Uiso 0.319(7) 1 calc PR A 2
C52A C 0.5523(10) 1.199(3) 0.756(2) 0.093(3) Uani 0.319(7) 1 d PD A 2
H52D H 0.585 1.1683 0.7771 0.139 Uiso 0.319(7) 1 calc PR A 2
H52E H 0.5446 1.2645 0.7786 0.139 Uiso 0.319(7) 1 calc PR A 2
H52F H 0.5586 1.2098 0.7069 0.139 Uiso 0.319(7) 1 calc PR A 2
C39 C 0.5959(6) 1.2365(12) 0.4447(13) 0.134(7) Uani 1 1 d . . .
H39A H 0.5803 1.1699 0.4565 0.2 Uiso 1 1 calc R . .
H39B H 0.5831 1.2571 0.3988 0.2 Uiso 1 1 calc R . .
H39C H 0.5842 1.2872 0.4789 0.2 Uiso 1 1 calc R . .
C40 C 0.6771(7) 1.1514(12) 0.3880(6) 0.097(5) Uani 1 1 d . . .
H40A H 0.6615 1.0838 0.3972 0.146 Uiso 1 1 calc R . .
H40B H 0.7171 1.1474 0.3897 0.146 Uiso 1 1 calc R . .
H40C H 0.6656 1.1746 0.3422 0.146 Uiso 1 1 calc R . .
C38 C 0.6771(9) 1.3164(14) 0.3987(9) 0.215(15) Uani 1 1 d . . .
H38A H 0.7171 1.3132 0.396 0.322 Uiso 1 1 calc R . .
H38B H 0.666 1.3821 0.4184 0.322 Uiso 1 1 calc RD . .
H38C H 0.6615 1.3093 0.3523 0.322 Uiso 1 1 calc R . .
C34 C 0.6991(12) 1.3812(11) 0.5857(9) 0.203(15) Uani 1 1 d . . .
H34A H 0.6855 1.413 0.5432 0.304 Uiso 1 1 calc RD . .
H34B H 0.7389 1.3727 0.5827 0.304 Uiso 1 1 calc R . .
H34C H 0.6902 1.4249 0.6253 0.304 Uiso 1 1 calc R . .
C35 C 0.6870(11) 1.2434(13) 0.6567(9) 0.141(8) Uani 1 1 d . . .
H35A H 0.674 1.1731 0.6623 0.212 Uiso 1 1 calc R . .
H35B H 0.6707 1.2865 0.6926 0.212 Uiso 1 1 calc R . .
H35C H 0.727 1.2449 0.6608 0.212 Uiso 1 1 calc R . .
C36 C 0.6038(12) 1.2798(15) 0.6089(12) 0.199(15) Uani 1 1 d . . .
H36A H 0.5852 1.3064 0.5679 0.299 Uiso 1 1 calc R . .
H36B H 0.5956 1.3238 0.6486 0.299 Uiso 1 1 calc R . .
H36C H 0.5909 1.2104 0.6185 0.299 Uiso 1 1 calc R . .



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

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 N1 1.378(11) . ?
C1 C2 1.415(13) . ?
C1 C6 1.431(13) . ?
C2 C3 1.409(13) . ?
C2 C7 1.513(15) . ?
C3 C4 1.375(19) . ?
C3 H3 0.95 . ?
C4 C5 1.40(2) . ?
C4 H4 0.95 . ?
C5 C6 1.396(16) . ?
C5 H5 0.95 . ?
C6 C10 1.508(15) . ?
C7 C8 1.517(17) . ?
C7 C9 1.524(18) . ?
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 1.483(16) . ?
C10 C12 1.496(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 N2 1.366(10) . ?
C13 C14 1.371(15) . ?
C13 C18 1.459(14) . ?
C14 C15 1.427(15) . ?
C14 C19 1.441(17) . ?
C15 C16 1.340(18) . ?
C15 H15 0.95 . ?
C16 C17 1.428(19) . ?
C16 H16 0.95 . ?
C17 C18 1.383(13) . ?
C17 H17 0.95 . ?
C18 C22 1.506(15) . ?
C19 C20 1.501(18) . ?
C19 C21 1.574(17) . ?
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 1.531(18) . ?
C22 C24 1.548(16) . ?
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 1.515(13) . ?
C25 C26 1.531(13) . ?
C25 C27 1.539(12) . ?
C25 P2 1.897(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 C32 1.509(11) . ?
C29 C30 1.525(13) . ?
C29 C31 1.542(12) . ?
C29 P2 1.884(8) . ?
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 C35 1.33(2) . ?
C33 C34 1.512(19) . ?
C33 C36 1.70(3) . ?
C33 P3 1.892(12) . ?
C37 C39 1.472(19) . ?
C37 C38 1.53(2) . ?
C37 C40 1.59(2) . ?
C37 P3 1.820(13) . ?
C41 O1 1.129(10) . ?
C41 W2 2.038(8) . ?
C42 O2 1.160(12) . ?
C42 W2 1.981(11) . ?
C43 O3 1.170(13) . ?
C43 W2 2.013(11) . ?
C44 O4 1.181(11) . ?
C44 W2 1.931(9) . ?
C44 Li1 2.762(13) . ?
N1 W1 1.784(6) . ?
N2 W1 1.788(7) . ?
P1 P2 2.078(3) . ?
P1 W1 2.409(2) . ?
P1 W2 2.580(2) . ?
P2 W1 2.5413(17) . ?
P3 W2 2.585(2) . ?
Cl1 W1 2.3836(19) . ?
O4 Li1 1.680(12) . ?
Li1 O8 2.038(15) . ?
Li1 O5A 2.156(15) . ?
Li1 O6 2.175(9) . ?
Li1 O7A 2.20(3) . ?
Li1 O5 2.250(11) . ?
Li1 O6A 2.271(16) . ?
Li1 O7 2.318(16) . ?
Li1 O8A 2.32(2) . ?
O5 C45 1.414(2) . ?
O5 C46 1.427(2) . ?
O6 C48 1.415(2) . ?
O6 C47 1.424(2) . ?
C45 H45A 0.98 . ?
C45 H45B 0.98 . ?
C45 H45C 0.98 . ?
C46 C47 1.454(2) . ?
C46 H46A 0.99 . ?
C46 H46B 0.99 . ?
C47 H47A 0.99 . ?
C47 H47B 0.99 . ?
C48 H48A 0.98 . ?
C48 H48B 0.98 . ?
C48 H48C 0.98 . ?
O7 C50 1.363(16) . ?
O7 C49 1.4204(15) . ?
O8 C52 1.4188(15) . ?
O8 C51 1.702(16) . ?
C49 H49A 0.98 . ?
C49 H49B 0.98 . ?
C49 H49C 0.98 . ?
C50 C51 1.453(2) . ?
C50 H50A 0.99 . ?
C50 H50B 0.99 . ?
C51 H51A 0.99 . ?
C51 H51B 0.99 . ?
C52 H52A 0.98 . ?
C52 H52B 0.98 . ?
C52 H52C 0.98 . ?
O5A C45A 1.414(2) . ?
O5A C46A 1.427(2) . ?
O6A C48A 1.415(2) . ?
O6A C47A 1.424(2) . ?
C45A H45D 0.98 . ?
C45A H45E 0.98 . ?
C45A H45F 0.98 . ?
C46A C47A 1.455(2) . ?
C46A H46C 0.99 . ?
C46A H46D 0.99 . ?
C47A H47C 0.99 . ?
C47A H47D 0.99 . ?
C48A H48D 0.98 . ?
C48A H48E 0.98 . ?
C48A H48F 0.98 . ?
O7A C50A 1.33(3) . ?
O7A C49A 1.4204(15) . ?
O8A C52A 1.4199(15) . ?
O8A C51A 1.53(3) . ?
C49A H49D 0.98 . ?
C49A H49E 0.98 . ?
C49A H49F 0.98 . ?
C50A C51A 1.455(2) . ?
C50A H50C 0.99 . ?
C50A H50D 0.99 . ?
C51A H51C 0.99 . ?
C51A H51D 0.99 . ?
C52A H52D 0.98 . ?
C52A H52E 0.98 . ?
C52A H52F 0.98 . ?
C39 H39A 0.98 . ?
C39 H39B 0.98 . ?
C39 H39C 0.98 . ?
C40 H40A 0.98 . ?
C40 H40B 0.98 . ?
C40 H40C 0.98 . ?
C38 H38A 0.98 . ?
C38 H38B 0.98 . ?
C38 H38C 0.98 . ?
C34 H34A 0.98 . ?
C34 H34B 0.98 . ?
C34 H34C 0.98 . ?
C35 H35A 0.98 . ?
C35 H35B 0.98 . ?
C35 H35C 0.98 . ?
C36 H36A 0.98 . ?
C36 H36B 0.98 . ?
C36 H36C 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
N1 C1 C2 121.7(8) . . ?
N1 C1 C6 119.0(8) . . ?
C2 C1 C6 119.2(8) . . ?
C3 C2 C1 118.8(10) . . ?
C3 C2 C7 117.4(9) . . ?
C1 C2 C7 123.8(8) . . ?
C4 C3 C2 121.8(11) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C3 C4 C5 119.7(10) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 120.8(11) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 119.6(11) . . ?
C5 C6 C10 120.5(10) . . ?
C1 C6 C10 119.9(9) . . ?
C2 C7 C8 110.9(10) . . ?
C2 C7 C9 113.1(10) . . ?
C8 C7 C9 111.8(10) . . ?
C2 C7 H7 106.8 . . ?
C8 C7 H7 106.8 . . ?
C9 C7 H7 106.8 . . ?
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 . . ?
C11 C10 C12 111.2(11) . . ?
C11 C10 C6 112.5(10) . . ?
C12 C10 C6 115.2(9) . . ?
C11 C10 H10 105.7 . . ?
C12 C10 H10 105.7 . . ?
C6 C10 H10 105.7 . . ?
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 C14 122.4(9) . . ?
N2 C13 C18 116.4(7) . . ?
C14 C13 C18 121.1(9) . . ?
C13 C14 C15 117.6(13) . . ?
C13 C14 C19 120.8(9) . . ?
C15 C14 C19 121.7(11) . . ?
C16 C15 C14 121.5(12) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C15 C16 C17 122.4(11) . . ?
C15 C16 H16 118.8 . . ?
C17 C16 H16 118.8 . . ?
C18 C17 C16 117.2(12) . . ?
C18 C17 H17 121.4 . . ?
C16 C17 H17 121.4 . . ?
C17 C18 C13 119.6(10) . . ?
C17 C18 C22 118.4(10) . . ?
C13 C18 C22 121.7(8) . . ?
C14 C19 C20 110.3(9) . . ?
C14 C19 C21 112.9(10) . . ?
C20 C19 C21 113.6(10) . . ?
C14 C19 H19 106.5 . . ?
C20 C19 H19 106.5 . . ?
C21 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 . . ?
C18 C22 C23 111.1(10) . . ?
C18 C22 C24 114.8(9) . . ?
C23 C22 C24 108.2(10) . . ?
C18 C22 H22 107.5 . . ?
C23 C22 H22 107.5 . . ?
C24 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 . . ?
C28 C25 C26 108.6(8) . . ?
C28 C25 C27 110.6(7) . . ?
C26 C25 C27 108.7(7) . . ?
C28 C25 P2 111.2(6) . . ?
C26 C25 P2 107.5(6) . . ?
C27 C25 P2 110.2(6) . . ?
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 . . ?
C32 C29 C30 108.5(8) . . ?
C32 C29 C31 107.2(7) . . ?
C30 C29 C31 109.4(7) . . ?
C32 C29 P2 106.4(5) . . ?
C30 C29 P2 108.4(6) . . ?
C31 C29 P2 116.6(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 . . ?
C35 C33 C34 107.3(16) . . ?
C35 C33 C36 97.2(16) . . ?
C34 C33 C36 115.6(18) . . ?
C35 C33 P3 111.9(12) . . ?
C34 C33 P3 117.5(11) . . ?
C36 C33 P3 105.6(12) . . ?
C39 C37 C38 106.8(13) . . ?
C39 C37 C40 111.3(14) . . ?
C38 C37 C40 88.3(13) . . ?
C39 C37 P3 113.0(14) . . ?
C38 C37 P3 129.8(11) . . ?
C40 C37 P3 103.8(8) . . ?
O1 C41 W2 172.4(8) . . ?
O2 C42 W2 177.9(8) . . ?
O3 C43 W2 172.2(9) . . ?
O4 C44 W2 175.8(9) . . ?
W2 C44 Li1 157.7(5) . . ?
C1 N1 W1 157.5(5) . . ?
C13 N2 W1 173.7(6) . . ?
P2 P1 W1 68.54(8) . . ?
P2 P1 W2 130.72(10) . . ?
W1 P1 W2 159.17(9) . . ?
C29 P2 C25 112.1(4) . . ?
C29 P2 P1 121.2(3) . . ?
C25 P2 P1 113.1(3) . . ?
C29 P2 W1 117.4(3) . . ?
C25 P2 W1 122.7(3) . . ?
P1 P2 W1 61.91(7) . . ?
C37 P3 C33 108.2(7) . . ?
C37 P3 W2 118.0(4) . . ?
C33 P3 W2 116.9(4) . . ?
N1 W1 N2 110.3(3) . . ?
N1 W1 Cl1 104.2(2) . . ?
N2 W1 Cl1 100.22(19) . . ?
N1 W1 P1 111.7(2) . . ?
N2 W1 P1 100.4(2) . . ?
Cl1 W1 P1 128.51(7) . . ?
N1 W1 P2 105.0(2) . . ?
N2 W1 P2 140.8(2) . . ?
Cl1 W1 P2 86.76(7) . . ?
P1 W1 P2 49.56(6) . . ?
C44 W2 C42 89.0(4) . . ?
C44 W2 C43 86.6(5) . . ?
C42 W2 C43 83.7(4) . . ?
C44 W2 C41 89.6(4) . . ?
C42 W2 C41 87.5(3) . . ?
C43 W2 C41 170.5(4) . . ?
C44 W2 P1 178.1(3) . . ?
C42 W2 P1 89.3(2) . . ?
C43 W2 P1 93.8(3) . . ?
C41 W2 P1 89.7(3) . . ?
C44 W2 P3 95.8(3) . . ?
C42 W2 P3 175.0(3) . . ?
C43 W2 P3 94.8(3) . . ?
C41 W2 P3 94.2(2) . . ?
P1 W2 P3 86.03(7) . . ?
C44 O4 Li1 149.2(8) . . ?
O4 Li1 O8 101.8(6) . . ?
O4 Li1 O5A 112.7(6) . . ?
O8 Li1 O5A 140.4(6) . . ?
O4 Li1 O6 124.9(7) . . ?
O8 Li1 O6 96.3(6) . . ?
O5A Li1 O6 48.2(3) . . ?
O4 Li1 O7A 128.2(10) . . ?
O8 Li1 O7A 81.5(7) . . ?
O5A Li1 O7A 91.4(8) . . ?
O6 Li1 O7A 105.7(9) . . ?
O4 Li1 O5 100.0(6) . . ?
O8 Li1 O5 157.6(6) . . ?
O5A Li1 O5 27.0(4) . . ?
O6 Li1 O5 75.10(8) . . ?
O7A Li1 O5 81.1(8) . . ?
O4 Li1 O6A 126.5(10) . . ?
O8 Li1 O6A 68.9(6) . . ?
O5A Li1 O6A 75.06(9) . . ?
O6 Li1 O6A 27.5(4) . . ?
O7A Li1 O6A 103.2(11) . . ?
O5 Li1 O6A 101.6(3) . . ?
O4 Li1 O7 123.1(7) . . ?
O8 Li1 O7 76.1(3) . . ?
O5A Li1 O7 99.2(8) . . ?
O6 Li1 O7 111.7(6) . . ?
O7A Li1 O7 7.9(6) . . ?
O5 Li1 O7 87.7(6) . . ?
O6A Li1 O7 106.2(8) . . ?
O4 Li1 O8A 94.6(7) . . ?
O8 Li1 O8A 17.6(6) . . ?
O5A Li1 O8A 152.5(8) . . ?
O6 Li1 O8A 113.3(8) . . ?
O7A Li1 O8A 73.2(5) . . ?
O5 Li1 O8A 154.2(7) . . ?
O6A Li1 O8A 86.2(8) . . ?
O7 Li1 O8A 66.5(5) . . ?
O4 Li1 C44 12.6(3) . . ?
O8 Li1 C44 108.8(5) . . ?
O5A Li1 C44 102.3(5) . . ?
O6 Li1 C44 112.8(5) . . ?
O7A Li1 C44 138.4(10) . . ?
O5 Li1 C44 93.6(4) . . ?
O6A Li1 C44 118.2(8) . . ?
O7 Li1 C44 134.2(6) . . ?
O8A Li1 C44 104.3(6) . . ?
C45 O5 C46 112.3(2) . . ?
C45 O5 Li1 113.7(8) . . ?
C46 O5 Li1 107.0(5) . . ?
C48 O6 C47 112.5(2) . . ?
C48 O6 Li1 126.2(7) . . ?
C47 O6 Li1 111.3(5) . . ?
O5 C45 H45A 109.5 . . ?
O5 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
O5 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O5 C46 C47 106.6(2) . . ?
O5 C46 H46A 110.4 . . ?
C47 C46 H46A 110.4 . . ?
O5 C46 H46B 110.4 . . ?
C47 C46 H46B 110.4 . . ?
H46A C46 H46B 108.6 . . ?
O6 C47 C46 107.0(2) . . ?
O6 C47 H47A 110.3 . . ?
C46 C47 H47A 110.3 . . ?
O6 C47 H47B 110.3 . . ?
C46 C47 H47B 110.3 . . ?
H47A C47 H47B 108.6 . . ?
O6 C48 H48A 109.5 . . ?
O6 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
O6 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 O7 C49 115.9(11) . . ?
C50 O7 Li1 106.3(5) . . ?
C49 O7 Li1 121.1(13) . . ?
C52 O8 C51 98.0(7) . . ?
C52 O8 Li1 123.4(11) . . ?
C51 O8 Li1 106.0(7) . . ?
O7 C49 H49A 109.5 . . ?
O7 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
O7 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O7 C50 C51 110.6(9) . . ?
O7 C50 H50A 109.5 . . ?
C51 C50 H50A 109.5 . . ?
O7 C50 H50B 109.5 . . ?
C51 C50 H50B 109.5 . . ?
H50A C50 H50B 108.1 . . ?
C50 C51 O8 93.9(7) . . ?
C50 C51 H51A 112.9 . . ?
O8 C51 H51A 112.9 . . ?
C50 C51 H51B 112.9 . . ?
O8 C51 H51B 112.9 . . ?
H51A C51 H51B 110.4 . . ?
O8 C52 H52A 109.5 . . ?
O8 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
O8 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C45A O5A C46A 112.3(2) . . ?
C45A O5A Li1 109.9(17) . . ?
C46A O5A Li1 111.8(8) . . ?
C48A O6A C47A 112.5(2) . . ?
C48A O6A Li1 120.4(19) . . ?
C47A O6A Li1 106.4(8) . . ?
O5A C45A H45D 109.5 . . ?
O5A C45A H45E 109.5 . . ?
H45D C45A H45E 109.5 . . ?
O5A C45A H45F 109.5 . . ?
H45D C45A H45F 109.5 . . ?
H45E C45A H45F 109.5 . . ?
O5A C46A C47A 106.4(2) . . ?
O5A C46A H46C 110.4 . . ?
C47A C46A H46C 110.4 . . ?
O5A C46A H46D 110.4 . . ?
C47A C46A H46D 110.4 . . ?
H46C C46A H46D 108.6 . . ?
O6A C47A C46A 106.9(2) . . ?
O6A C47A H47C 110.3 . . ?
C46A C47A H47C 110.3 . . ?
O6A C47A H47D 110.3 . . ?
C46A C47A H47D 110.3 . . ?
H47C C47A H47D 108.6 . . ?
O6A C48A H48D 109.5 . . ?
O6A C48A H48E 109.5 . . ?
H48D C48A H48E 109.5 . . ?
O6A C48A H48F 109.5 . . ?
H48D C48A H48F 109.5 . . ?
H48E C48A H48F 109.5 . . ?
C50A O7A C49A 118.2(17) . . ?
C50A O7A Li1 114.1(8) . . ?
C49A O7A Li1 126.8(14) . . ?
C52A O8A C51A 106.1(18) . . ?
C52A O8A Li1 114(2) . . ?
C51A O8A Li1 100.2(12) . . ?
O7A C49A H49D 109.5 . . ?
O7A C49A H49E 109.5 . . ?
H49D C49A H49E 109.5 . . ?
O7A C49A H49F 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
O7A C50A C51A 112.1(15) . . ?
O7A C50A H50C 109.2 . . ?
C51A C50A H50C 109.2 . . ?
O7A C50A H50D 109.2 . . ?
C51A C50A H50D 109.2 . . ?
H50C C50A H50D 107.9 . . ?
C50A C51A O8A 101.2(16) . . ?
C50A C51A H51C 111.5 . . ?
O8A C51A H51C 111.5 . . ?
C50A C51A H51D 111.5 . . ?
O8A C51A H51D 111.5 . . ?
H51C C51A H51D 109.3 . . ?
O8A C52A H52D 109.5 . . ?
O8A C52A H52E 109.5 . . ?
H52D C52A H52E 109.5 . . ?
O8A C52A H52F 109.5 . . ?
H52D C52A H52F 109.5 . . ?
H52E C52A H52F 109.5 . . ?
C37 C39 H39A 109.5 . . ?
C37 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C37 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
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 . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C33 C36 H36A 109.5 . . ?
C33 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C33 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?

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 C1 C2 C3 -178.8(8) . . . . ?
C6 C1 C2 C3 4.6(12) . . . . ?
N1 C1 C2 C7 1.1(12) . . . . ?
C6 C1 C2 C7 -175.5(8) . . . . ?
C1 C2 C3 C4 -3.9(16) . . . . ?
C7 C2 C3 C4 176.2(11) . . . . ?
C2 C3 C4 C5 1(2) . . . . ?
C3 C4 C5 C6 2(2) . . . . ?
C4 C5 C6 C1 -0.7(18) . . . . ?
C4 C5 C6 C10 178.1(11) . . . . ?
N1 C1 C6 C5 -179.1(9) . . . . ?
C2 C1 C6 C5 -2.4(13) . . . . ?
N1 C1 C6 C10 2.2(11) . . . . ?
C2 C1 C6 C10 178.8(7) . . . . ?
C3 C2 C7 C8 -66.9(13) . . . . ?
C1 C2 C7 C8 113.3(11) . . . . ?
C3 C2 C7 C9 59.7(13) . . . . ?
C1 C2 C7 C9 -120.1(10) . . . . ?
C5 C6 C10 C11 36.5(14) . . . . ?
C1 C6 C10 C11 -144.7(9) . . . . ?
C5 C6 C10 C12 -92.4(14) . . . . ?
C1 C6 C10 C12 86.4(12) . . . . ?
N2 C13 C14 C15 -177.8(9) . . . . ?
C18 C13 C14 C15 2.4(14) . . . . ?
N2 C13 C14 C19 1.4(14) . . . . ?
C18 C13 C14 C19 -178.4(9) . . . . ?
C13 C14 C15 C16 -0.2(17) . . . . ?
C19 C14 C15 C16 -179.5(12) . . . . ?
C14 C15 C16 C17 -6(2) . . . . ?
C15 C16 C17 C18 10(2) . . . . ?
C16 C17 C18 C13 -7.2(18) . . . . ?
C16 C17 C18 C22 178.6(11) . . . . ?
N2 C13 C18 C17 -178.3(10) . . . . ?
C14 C13 C18 C17 1.5(15) . . . . ?
N2 C13 C18 C22 -4.2(13) . . . . ?
C14 C13 C18 C22 175.6(9) . . . . ?
C13 C14 C19 C20 80.6(13) . . . . ?
C15 C14 C19 C20 -100.2(13) . . . . ?
C13 C14 C19 C21 -151.1(10) . . . . ?
C15 C14 C19 C21 28.1(15) . . . . ?
C17 C18 C22 C23 88.7(13) . . . . ?
C13 C18 C22 C23 -85.4(12) . . . . ?
C17 C18 C22 C24 -34.4(15) . . . . ?
C13 C18 C22 C24 151.5(10) . . . . ?
C2 C1 N1 W1 101.3(16) . . . . ?
C6 C1 N1 W1 -82.2(17) . . . . ?
C32 C29 P2 C25 -157.4(6) . . . . ?
C30 C29 P2 C25 86.1(7) . . . . ?
C31 C29 P2 C25 -37.9(8) . . . . ?
C32 C29 P2 P1 -19.6(7) . . . . ?
C30 C29 P2 P1 -136.2(5) . . . . ?
C31 C29 P2 P1 99.8(6) . . . . ?
C32 C29 P2 W1 52.5(7) . . . . ?
C30 C29 P2 W1 -64.0(7) . . . . ?
C31 C29 P2 W1 172.0(5) . . . . ?
C28 C25 P2 C29 71.3(7) . . . . ?
C26 C25 P2 C29 -169.9(6) . . . . ?
C27 C25 P2 C29 -51.7(8) . . . . ?
C28 C25 P2 P1 -70.0(7) . . . . ?
C26 C25 P2 P1 48.8(7) . . . . ?
C27 C25 P2 P1 167.0(6) . . . . ?
C28 C25 P2 W1 -140.4(6) . . . . ?
C26 C25 P2 W1 -21.6(7) . . . . ?
C27 C25 P2 W1 96.6(6) . . . . ?
W1 P1 P2 C29 106.7(3) . . . . ?
W2 P1 P2 C29 -63.9(4) . . . . ?
W1 P1 P2 C25 -115.9(3) . . . . ?
W2 P1 P2 C25 73.4(3) . . . . ?
W2 P1 P2 W1 -170.64(14) . . . . ?
C39 C37 P3 C33 -69.0(13) . . . . ?
C38 C37 P3 C33 70.7(17) . . . . ?
C40 C37 P3 C33 170.2(10) . . . . ?
C39 C37 P3 W2 66.5(12) . . . . ?
C38 C37 P3 W2 -153.8(13) . . . . ?
C40 C37 P3 W2 -54.2(10) . . . . ?
C35 C33 P3 C37 174.2(16) . . . . ?
C34 C33 P3 C37 -61(2) . . . . ?
C36 C33 P3 C37 69.6(11) . . . . ?
C35 C33 P3 W2 38(2) . . . . ?
C34 C33 P3 W2 162.8(17) . . . . ?
C36 C33 P3 W2 -66.5(12) . . . . ?
C1 N1 W1 N2 -7.9(16) . . . . ?
C1 N1 W1 Cl1 98.9(16) . . . . ?
C1 N1 W1 P1 -118.7(15) . . . . ?
C1 N1 W1 P2 -170.7(15) . . . . ?
P2 P1 W1 N1 -91.6(2) . . . . ?
W2 P1 W1 N1 68.1(3) . . . . ?
P2 P1 W1 N2 151.5(2) . . . . ?
W2 P1 W1 N2 -48.8(3) . . . . ?
P2 P1 W1 Cl1 39.35(12) . . . . ?
W2 P1 W1 Cl1 -160.9(2) . . . . ?
W2 P1 W1 P2 159.7(3) . . . . ?
C29 P2 W1 N1 -6.7(4) . . . . ?
C25 P2 W1 N1 -153.4(4) . . . . ?
P1 P2 W1 N1 105.9(2) . . . . ?
C29 P2 W1 N2 -160.6(4) . . . . ?
C25 P2 W1 N2 52.7(5) . . . . ?
P1 P2 W1 N2 -48.0(3) . . . . ?
C29 P2 W1 Cl1 97.2(3) . . . . ?
C25 P2 W1 Cl1 -49.5(3) . . . . ?
P1 P2 W1 Cl1 -150.20(10) . . . . ?
C29 P2 W1 P1 -112.6(3) . . . . ?
C25 P2 W1 P1 100.7(3) . . . . ?
Li1 C44 W2 C42 15.0(15) . . . . ?
Li1 C44 W2 C43 98.8(15) . . . . ?
Li1 C44 W2 C41 -72.5(15) . . . . ?
Li1 C44 W2 P3 -166.7(14) . . . . ?
P2 P1 W2 C42 13.3(3) . . . . ?
W1 P1 W2 C42 -141.5(4) . . . . ?
P2 P1 W2 C43 -70.4(3) . . . . ?
W1 P1 W2 C43 134.8(4) . . . . ?
P2 P1 W2 C41 100.8(3) . . . . ?
W1 P1 W2 C41 -54.0(3) . . . . ?
P2 P1 W2 P3 -164.95(15) . . . . ?
W1 P1 W2 P3 40.3(3) . . . . ?
C37 P3 W2 C44 -92.0(6) . . . . ?
C33 P3 W2 C44 39.8(9) . . . . ?
C37 P3 W2 C43 -4.9(6) . . . . ?
C33 P3 W2 C43 126.9(9) . . . . ?
C37 P3 W2 C41 178.0(6) . . . . ?
C33 P3 W2 C41 -50.3(9) . . . . ?
C37 P3 W2 P1 88.6(5) . . . . ?
C33 P3 W2 P1 -139.6(8) . . . . ?
C44 O4 Li1 O8 124.6(16) . . . . ?
C44 O4 Li1 O5A -36(2) . . . . ?
C44 O4 Li1 O6 18(2) . . . . ?
C44 O4 Li1 O7A -147.0(16) . . . . ?
C44 O4 Li1 O5 -60(2) . . . . ?
C44 O4 Li1 O6A 52(2) . . . . ?
C44 O4 Li1 O7 -154.3(15) . . . . ?
C44 O4 Li1 O8A 140.9(17) . . . . ?
W2 C44 Li1 O4 178(3) . . . . ?
O4 C44 Li1 O8 -58.3(17) . . . . ?
W2 C44 Li1 O8 120.1(13) . . . . ?
O4 C44 Li1 O5A 147(2) . . . . ?
W2 C44 Li1 O5A -35.0(17) . . . . ?
O4 C44 Li1 O6 -164(2) . . . . ?
W2 C44 Li1 O6 14.6(18) . . . . ?
O4 C44 Li1 O7A 40.2(18) . . . . ?
W2 C44 Li1 O7A -141.4(13) . . . . ?
O4 C44 Li1 O5 121(2) . . . . ?
W2 C44 Li1 O5 -60.8(16) . . . . ?
O4 C44 Li1 O6A -134(2) . . . . ?
W2 C44 Li1 O6A 44.5(17) . . . . ?
O4 C44 Li1 O7 30.5(17) . . . . ?
W2 C44 Li1 O7 -151.2(12) . . . . ?
O4 C44 Li1 O8A -40.5(18) . . . . ?
W2 C44 Li1 O8A 137.9(14) . . . . ?
O4 Li1 O5 C45 -21.5(8) . . . . ?
O8 Li1 O5 C45 145.3(18) . . . . ?
O5A Li1 O5 C45 -142.6(14) . . . . ?
O6 Li1 O5 C45 -145.1(6) . . . . ?
O7A Li1 O5 C45 106.0(11) . . . . ?
O6A Li1 O5 C45 -152.2(8) . . . . ?
O7 Li1 O5 C45 101.7(7) . . . . ?
O8A Li1 O5 C45 102.0(18) . . . . ?
C44 Li1 O5 C45 -32.5(6) . . . . ?
O4 Li1 O5 C46 103.1(7) . . . . ?
O8 Li1 O5 C46 -90(2) . . . . ?
O5A Li1 O5 C46 -18.0(13) . . . . ?
O6 Li1 O5 C46 -20.5(7) . . . . ?
O7A Li1 O5 C46 -129.4(11) . . . . ?
O6A Li1 O5 C46 -27.7(9) . . . . ?
O7 Li1 O5 C46 -133.7(8) . . . . ?
O8A Li1 O5 C46 -133.4(19) . . . . ?
C44 Li1 O5 C46 92.1(6) . . . . ?
O4 Li1 O6 C48 112.5(12) . . . . ?
O8 Li1 O6 C48 3.3(12) . . . . ?
O5A Li1 O6 C48 -157.1(14) . . . . ?
O7A Li1 O6 C48 -79.5(14) . . . . ?
O5 Li1 O6 C48 -155.6(11) . . . . ?
O6A Li1 O6 C48 9.1(16) . . . . ?
O7 Li1 O6 C48 -74.2(13) . . . . ?
O8A Li1 O6 C48 -1.5(14) . . . . ?
C44 Li1 O6 C48 116.7(11) . . . . ?
O4 Li1 O6 C47 -105.0(13) . . . . ?
O8 Li1 O6 C47 145.9(7) . . . . ?
O5A Li1 O6 C47 -14.6(10) . . . . ?
O7A Li1 O6 C47 63.0(9) . . . . ?
O5 Li1 O6 C47 -13.1(7) . . . . ?
O6A Li1 O6 C47 151.6(15) . . . . ?
O7 Li1 O6 C47 68.3(7) . . . . ?
O8A Li1 O6 C47 141.1(8) . . . . ?
C44 Li1 O6 C47 -100.7(10) . . . . ?
C45 O5 C46 C47 175.9(10) . . . . ?
Li1 O5 C46 C47 50.5(6) . . . . ?
C48 O6 C47 C46 -167.6(12) . . . . ?
Li1 O6 C47 C46 44.4(7) . . . . ?
O5 C46 C47 O6 -64.0(4) . . . . ?
O4 Li1 O7 C50 -97.7(13) . . . . ?
O8 Li1 O7 C50 -2.5(10) . . . . ?
O5A Li1 O7 C50 137.4(10) . . . . ?
O6 Li1 O7 C50 88.9(10) . . . . ?
O7A Li1 O7 C50 129(9) . . . . ?
O5 Li1 O7 C50 161.8(10) . . . . ?
O6A Li1 O7 C50 60.4(11) . . . . ?
O8A Li1 O7 C50 -18.0(11) . . . . ?
C44 Li1 O7 C50 -105.3(13) . . . . ?
O4 Li1 O7 C49 127.4(16) . . . . ?
O8 Li1 O7 C49 -137.4(15) . . . . ?
O5A Li1 O7 C49 2.4(15) . . . . ?
O6 Li1 O7 C49 -46.1(15) . . . . ?
O7A Li1 O7 C49 -5(8) . . . . ?
O5 Li1 O7 C49 26.9(15) . . . . ?
O6A Li1 O7 C49 -74.6(15) . . . . ?
O8A Li1 O7 C49 -153.0(17) . . . . ?
C44 Li1 O7 C49 119.8(16) . . . . ?
O4 Li1 O8 C52 -22.7(12) . . . . ?
O5A Li1 O8 C52 128.1(14) . . . . ?
O6 Li1 O8 C52 105.0(10) . . . . ?
O7A Li1 O8 C52 -150.1(12) . . . . ?
O5 Li1 O8 C52 170.7(16) . . . . ?
O6A Li1 O8 C52 102.1(11) . . . . ?
O7 Li1 O8 C52 -144.2(10) . . . . ?
O8A Li1 O8 C52 -90(2) . . . . ?
C44 Li1 O8 C52 -11.7(11) . . . . ?
O4 Li1 O8 C51 88.6(9) . . . . ?
O5A Li1 O8 C51 -120.6(14) . . . . ?
O6 Li1 O8 C51 -143.7(8) . . . . ?
O7A Li1 O8 C51 -38.8(11) . . . . ?
O5 Li1 O8 C51 -78.0(19) . . . . ?
O6A Li1 O8 C51 -146.6(9) . . . . ?
O7 Li1 O8 C51 -32.8(8) . . . . ?
O8A Li1 O8 C51 21.6(18) . . . . ?
C44 Li1 O8 C51 99.6(8) . . . . ?
C49 O7 C50 C51 -176.4(19) . . . . ?
Li1 O7 C50 C51 45.9(12) . . . . ?
O7 C50 C51 O8 -70.5(8) . . . . ?
C52 O8 C51 C50 -168.0(14) . . . . ?
Li1 O8 C51 C50 63.7(9) . . . . ?
O4 Li1 O5A C45A -15.9(15) . . . . ?
O8 Li1 O5A C45A -164.6(15) . . . . ?
O6 Li1 O5A C45A -133.1(15) . . . . ?
O7A Li1 O5A C45A 117.1(16) . . . . ?
O5 Li1 O5A C45A 50.1(14) . . . . ?
O6A Li1 O5A C45A -139.6(12) . . . . ?
O7 Li1 O5A C45A 116.0(13) . . . . ?
O8A Li1 O5A C45A 172(2) . . . . ?
C44 Li1 O5A C45A -23.3(13) . . . . ?
O4 Li1 O5A C46A 109.6(12) . . . . ?
O8 Li1 O5A C46A -39.2(18) . . . . ?
O6 Li1 O5A C46A -7.6(11) . . . . ?
O7A Li1 O5A C46A -117.5(15) . . . . ?
O5 Li1 O5A C46A 175.6(18) . . . . ?
O6A Li1 O5A C46A -14.2(12) . . . . ?
O7 Li1 O5A C46A -118.6(13) . . . . ?
O8A Li1 O5A C46A -63(2) . . . . ?
C44 Li1 O5A C46A 102.1(11) . . . . ?
O4 Li1 O6A C48A 103.6(17) . . . . ?
O8 Li1 O6A C48A 14.3(15) . . . . ?
O5A Li1 O6A C48A -149.0(16) . . . . ?
O6 Li1 O6A C48A -160(2) . . . . ?
O7A Li1 O6A C48A -61.1(16) . . . . ?
O5 Li1 O6A C48A -144.5(15) . . . . ?
O7 Li1 O6A C48A -53.5(16) . . . . ?
O8A Li1 O6A C48A 10.7(16) . . . . ?
C44 Li1 O6A C48A 114.9(16) . . . . ?
O4 Li1 O6A C47A -127.0(13) . . . . ?
O8 Li1 O6A C47A 143.6(12) . . . . ?
O5A Li1 O6A C47A -19.6(11) . . . . ?
O6 Li1 O6A C47A -30.2(13) . . . . ?
O7A Li1 O6A C47A 68.3(12) . . . . ?
O5 Li1 O6A C47A -15.1(13) . . . . ?
O7 Li1 O6A C47A 75.9(12) . . . . ?
O8A Li1 O6A C47A 140.1(12) . . . . ?
C44 Li1 O6A C47A -115.7(12) . . . . ?
C45A O5A C46A C47A 170(2) . . . . ?
Li1 O5A C46A C47A 45.5(10) . . . . ?
C48A O6A C47A C46A -176(2) . . . . ?
Li1 O6A C47A C46A 50.0(9) . . . . ?
O5A C46A C47A O6A -64.4(4) . . . . ?
O4 Li1 O7A C50A -79(3) . . . . ?
O8 Li1 O7A C50A 20(2) . . . . ?
O5A Li1 O7A C50A 160(2) . . . . ?
O6 Li1 O7A C50A 114(2) . . . . ?
O5 Li1 O7A C50A -175(2) . . . . ?
O6A Li1 O7A C50A 85(2) . . . . ?
O7 Li1 O7A C50A -27(7) . . . . ?
O8A Li1 O7A C50A 4(2) . . . . ?
C44 Li1 O7A C50A -89(3) . . . . ?
O4 Li1 O7A C49A 113(4) . . . . ?
O8 Li1 O7A C49A -149(4) . . . . ?
O5A Li1 O7A C49A -8(4) . . . . ?
O6 Li1 O7A C49A -54(4) . . . . ?
O5 Li1 O7A C49A 17(4) . . . . ?
O6A Li1 O7A C49A -83(4) . . . . ?
O7 Li1 O7A C49A 165(11) . . . . ?
O8A Li1 O7A C49A -164(4) . . . . ?
C44 Li1 O7A C49A 103(4) . . . . ?
O4 Li1 O8A C52A -19.1(17) . . . . ?
O8 Li1 O8A C52A 96(2) . . . . ?
O5A Li1 O8A C52A 154(2) . . . . ?
O6 Li1 O8A C52A 112.2(16) . . . . ?
O7A Li1 O8A C52A -147.7(16) . . . . ?
O5 Li1 O8A C52A -143.5(18) . . . . ?
O6A Li1 O8A C52A 107.3(16) . . . . ?
O7 Li1 O8A C52A -143.3(18) . . . . ?
C44 Li1 O8A C52A -10.9(17) . . . . ?
O4 Li1 O8A C51A 93.6(17) . . . . ?
O8 Li1 O8A C51A -151(3) . . . . ?
O5A Li1 O8A C51A -93(3) . . . . ?
O6 Li1 O8A C51A -135.2(17) . . . . ?
O7A Li1 O8A C51A -35.0(17) . . . . ?
O5 Li1 O8A C51A -31(3) . . . . ?
O6A Li1 O8A C51A -140.0(17) . . . . ?
O7 Li1 O8A C51A -30.6(16) . . . . ?
C44 Li1 O8A C51A 101.8(16) . . . . ?
C49A O7A C50A C51A -158(4) . . . . ?
Li1 O7A C50A C51A 33(3) . . . . ?
O7A C50A C51A O8A -65.1(19) . . . . ?
C52A O8A C51A C50A 179(3) . . . . ?
Li1 O8A C51A C50A 60.6(18) . . . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# 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_lulu5a
_database_code_depnum_ccdc_archive 'CCDC 1412033'
_audit_update_record             
;
2015-07-10 deposited with the CCDC.
2015-10-29 downloaded from the CCDC.
;

_audit_creation_date             2015-06-01T22:06:38-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C33 H55 Cl0.48 I0.52 N2 P2 W'
_chemical_formula_sum            'C33 H55 Cl0.48 I0.52 N2 P2 W'
_chemical_formula_weight         808.30
_chemical_compound_source        'synthesis as described'

#----------------------------------------------------------------------------#
#                   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                   10.0532(5)
_cell_length_b                   11.0185(6)
_cell_length_c                   18.3344(7)
_cell_angle_alpha                75.349(3)
_cell_angle_beta                 82.138(3)
_cell_angle_gamma                67.418(3)
_cell_volume                     1812.45(15)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    27754
_cell_measurement_theta_min      2.217
_cell_measurement_theta_max      34.975

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

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             813.2
_exptl_special_details           
;
 ?
;

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

_exptl_absorpt_coefficient_mu    3.774
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.363
_exptl_absorpt_correction_T_max  0.421

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

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_av_R_equivalents  0.0334
_diffrn_reflns_av_unetI/netI     0.0665
_diffrn_reflns_number            15338
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.15
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_full        25
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_reflns_number_total             6370
_reflns_number_gt                5115
_reflns_threshold_expression     >2σ(I)

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

_computing_data_collection       'Bruker XSCANS'
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX (Farrugia, 2012)'

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

_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

_refine_special_details          
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2σ(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0177P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6370
_refine_ls_number_parameters     303
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0406
_refine_ls_R_factor_gt           0.03
_refine_ls_wR_factor_ref         0.06
_refine_ls_wR_factor_gt          0.0583
_refine_ls_goodness_of_fit_ref   0.905
_refine_ls_restrained_S_all      0.905
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.702
_refine_diff_density_min         -1.875
_refine_diff_density_rms         0.108

#----------------------------------------------------------------------------#
#                   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'
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.849 6.8722 '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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C -0.0377(5) 0.8384(5) 0.2686(3) 0.0241(10) Uani 1 1 d . . .
C2 C 0.0066(5) 0.9322(5) 0.2881(3) 0.0265(11) Uani 1 1 d . . .
C3 C -0.0657(6) 1.0682(5) 0.2571(3) 0.0376(13) Uani 1 1 d . . .
H3 H -0.0367 1.1334 0.2687 0.045 Uiso 1 1 calc R . .
C4 C -0.1772(6) 1.1102(5) 0.2105(4) 0.0393(14) Uani 1 1 d . . .
H4 H -0.2229 1.2032 0.1888 0.047 Uiso 1 1 calc R . .
C5 C -0.2233(6) 1.0167(6) 0.1950(4) 0.0429(14) Uani 1 1 d . . .
H5 H -0.3033 1.0466 0.1642 0.052 Uiso 1 1 calc R . .
C6 C -0.1548(5) 0.8802(5) 0.2237(3) 0.0324(12) Uani 1 1 d . . .
C7 C 0.1281(6) 0.8872(5) 0.3405(3) 0.0360(6) Uani 1 1 d . . .
H7 H 0.1651 0.7866 0.3551 0.043 Uiso 1 1 calc R . .
C8 C 0.2525(7) 0.9294(7) 0.3010(4) 0.0596(7) Uani 1 1 d . . .
H8A H 0.2839 0.8949 0.2548 0.089 Uiso 1 1 calc R . .
H8B H 0.333 0.8926 0.3348 0.089 Uiso 1 1 calc R . .
H8C H 0.2202 1.0279 0.2882 0.089 Uiso 1 1 calc R . .
C9 C 0.0768(8) 0.9403(7) 0.4125(4) 0.0596(7) Uani 1 1 d . . .
H9A H 0.1583 0.9092 0.4451 0.089 Uiso 1 1 calc R . .
H9B H 0.002 0.9069 0.4391 0.089 Uiso 1 1 calc R . .
H9C H 0.0372 1.0391 0.3996 0.089 Uiso 1 1 calc R . .
C10 C -0.2135(6) 0.7789(5) 0.2103(3) 0.0360(6) Uani 1 1 d . . .
H10 H -0.1508 0.688 0.2378 0.043 Uiso 1 1 calc R . .
C11 C -0.2051(8) 0.7723(7) 0.1306(4) 0.0596(7) Uani 1 1 d . . .
H11A H -0.2443 0.7059 0.1259 0.089 Uiso 1 1 calc R . .
H11B H -0.1042 0.7457 0.1118 0.089 Uiso 1 1 calc R . .
H11C H -0.2612 0.861 0.1009 0.089 Uiso 1 1 calc R . .
C12 C -0.3636(7) 0.8019(7) 0.2440(4) 0.0596(7) Uani 1 1 d . . .
H12A H -0.3671 0.809 0.2964 0.089 Uiso 1 1 calc R . .
H12B H -0.3908 0.7262 0.2424 0.089 Uiso 1 1 calc R . .
H12C H -0.4309 0.8855 0.215 0.089 Uiso 1 1 calc R . .
C13 C 0.2442(5) 0.5484(5) 0.1094(3) 0.0218(10) Uani 1 1 d . . .
C14 C 0.2749(5) 0.6636(5) 0.0677(3) 0.0269(11) Uani 1 1 d . . .
C15 C 0.3121(6) 0.6703(5) -0.0080(3) 0.0354(13) Uani 1 1 d . . .
H15 H 0.3338 0.7457 -0.0369 0.042 Uiso 1 1 calc R . .
C16 C 0.3187(6) 0.5714(6) -0.0431(3) 0.0390(13) Uani 1 1 d . . .
H16 H 0.345 0.5789 -0.0954 0.047 Uiso 1 1 calc R . .
C17 C 0.2870(6) 0.4602(5) -0.0019(3) 0.0321(12) Uani 1 1 d . . .
H17 H 0.2918 0.3919 -0.0262 0.038 Uiso 1 1 calc R . .
C18 C 0.2491(5) 0.4488(5) 0.0730(3) 0.0264(11) Uani 1 1 d . . .
C19 C 0.2639(6) 0.7779(5) 0.1039(3) 0.0360(6) Uani 1 1 d . . .
H19 H 0.2531 0.7475 0.1598 0.043 Uiso 1 1 calc R . .
C20 C 0.3979(8) 0.8147(7) 0.0865(4) 0.0596(7) Uani 1 1 d . . .
H20A H 0.3872 0.8867 0.1117 0.089 Uiso 1 1 calc R . .
H20B H 0.4099 0.8458 0.0319 0.089 Uiso 1 1 calc R . .
H20C H 0.4827 0.7354 0.1047 0.089 Uiso 1 1 calc R . .
C21 C 0.1313(7) 0.9012(7) 0.0777(4) 0.0596(7) Uani 1 1 d . . .
H21A H 0.1245 0.9733 0.1019 0.089 Uiso 1 1 calc R . .
H21B H 0.0449 0.8781 0.0917 0.089 Uiso 1 1 calc R . .
H21C H 0.1389 0.9317 0.0228 0.089 Uiso 1 1 calc R . .
C22 C 0.2081(6) 0.3293(5) 0.1166(3) 0.0360(6) Uani 1 1 d . . .
H22 H 0.2025 0.3286 0.1716 0.043 Uiso 1 1 calc R . .
C23 C 0.3206(7) 0.1961(7) 0.1043(4) 0.0596(7) Uani 1 1 d . . .
H23A H 0.2912 0.122 0.1335 0.089 Uiso 1 1 calc R . .
H23B H 0.4138 0.1854 0.1209 0.089 Uiso 1 1 calc R . .
H23C H 0.3292 0.1949 0.0506 0.089 Uiso 1 1 calc R . .
C24 C 0.0598(7) 0.3466(7) 0.0951(4) 0.0596(7) Uani 1 1 d . . .
H24A H 0.0347 0.2694 0.1233 0.089 Uiso 1 1 calc R . .
H24B H 0.0612 0.3518 0.0409 0.089 Uiso 1 1 calc R . .
H24C H -0.012 0.4296 0.1074 0.089 Uiso 1 1 calc R . .
C25 C 0.5351(6) 0.4753(5) 0.2468(3) 0.0344(12) Uani 1 1 d . . .
H25A H 0.6274 0.427 0.2714 0.052 Uiso 1 1 calc R . .
H25B H 0.5421 0.5512 0.207 0.052 Uiso 1 1 calc R . .
H25C H 0.512 0.4139 0.2247 0.052 Uiso 1 1 calc R . .
C26 C 0.4366(5) 0.2010(5) 0.3723(3) 0.0292(12) Uani 1 1 d . . .
C27 C 0.5967(6) 0.1586(6) 0.3874(4) 0.0406(14) Uani 1 1 d . . .
H27A H 0.6377 0.2189 0.3514 0.061 Uiso 1 1 calc R . .
H27B H 0.6488 0.0658 0.3814 0.061 Uiso 1 1 calc R . .
H27C H 0.6056 0.1641 0.4389 0.061 Uiso 1 1 calc R . .
C28 C 0.4214(6) 0.1945(5) 0.2915(3) 0.0360(13) Uani 1 1 d . . .
H28A H 0.4635 0.2543 0.2558 0.054 Uiso 1 1 calc R . .
H28B H 0.3191 0.2233 0.282 0.054 Uiso 1 1 calc R . .
H28C H 0.472 0.1019 0.2851 0.054 Uiso 1 1 calc R . .
C29 C 0.3721(6) 0.1039(5) 0.4268(3) 0.0393(14) Uani 1 1 d . . .
H29A H 0.2697 0.1324 0.4174 0.059 Uiso 1 1 calc R . .
H29B H 0.3821 0.1053 0.479 0.059 Uiso 1 1 calc R . .
H29C H 0.4234 0.0124 0.4188 0.059 Uiso 1 1 calc R . .
C30 C 0.2941(5) 0.3964(5) 0.4851(3) 0.0298(11) Uani 1 1 d . . .
C31 C 0.1829(6) 0.3349(6) 0.5247(3) 0.0449(15) Uani 1 1 d . . .
H31A H 0.0953 0.3755 0.4958 0.067 Uiso 1 1 calc R . .
H31B H 0.1593 0.3523 0.5756 0.067 Uiso 1 1 calc R . .
H31C H 0.2229 0.2374 0.5279 0.067 Uiso 1 1 calc R . .
C32 C 0.4328(6) 0.3359(6) 0.5281(3) 0.0430(14) Uani 1 1 d . . .
H32A H 0.5016 0.3772 0.5015 0.064 Uiso 1 1 calc R . .
H32B H 0.4747 0.2385 0.5312 0.064 Uiso 1 1 calc R . .
H32C H 0.4112 0.3531 0.5791 0.064 Uiso 1 1 calc R . .
C33 C 0.2285(6) 0.5481(6) 0.4820(3) 0.0391(13) Uani 1 1 d . . .
H33A H 0.2987 0.5895 0.4581 0.059 Uiso 1 1 calc R . .
H33B H 0.2032 0.5632 0.5334 0.059 Uiso 1 1 calc R . .
H33C H 0.1415 0.5887 0.4527 0.059 Uiso 1 1 calc R . .
N1 N 0.0414(4) 0.7010(4) 0.2934(2) 0.0231(9) Uani 1 1 d . A .
N2 N 0.2094(4) 0.5340(4) 0.1865(2) 0.0244(9) Uani 1 1 d . A .
P1 P 0.39130(13) 0.53894(12) 0.31739(7) 0.0242(3) Uani 1 1 d . A .
P2 P 0.32784(13) 0.37671(12) 0.38447(7) 0.0236(3) Uani 1 1 d . A .
W1 W 0.15782(2) 0.53833(2) 0.281406(12) 0.01912(6) Uani 1 1 d . . .
I1 I -0.0148(5) 0.3897(5) 0.3166(3) 0.0283(5) Uani 0.517(3) 1 d P A 1
Cl1 Cl 0.0098(19) 0.404(2) 0.3147(13) 0.036(3) Uani 0.483(3) 1 d P A 2



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

_geom_special_details            
;
 All s.u.'s (except the s.u. in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell s.u.'s are taken
 into account individually in the estimation of s.u.'s in distances, angles
 and torsion angles; correlations between s.u.'s in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell s.u.'s is used for estimating s.u.'s 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 1.391(7) . ?
C1 N1 1.399(6) . ?
C1 C2 1.406(6) . ?
C2 C3 1.394(7) . ?
C2 C7 1.509(7) . ?
C3 C4 1.366(8) . ?
C3 H3 0.95 . ?
C4 C5 1.380(8) . ?
C4 H4 0.95 . ?
C5 C6 1.384(8) . ?
C5 H5 0.95 . ?
C6 C10 1.529(7) . ?
C7 C9 1.525(9) . ?
C7 C8 1.527(8) . ?
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 1.471(9) . ?
C10 C12 1.501(8) . ?
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 N2 1.392(6) . ?
C13 C18 1.404(7) . ?
C13 C14 1.427(6) . ?
C14 C15 1.378(7) . ?
C14 C19 1.528(7) . ?
C15 C16 1.376(8) . ?
C15 H15 0.95 . ?
C16 C17 1.393(7) . ?
C16 H16 0.95 . ?
C17 C18 1.362(7) . ?
C17 H17 0.95 . ?
C18 C22 1.528(7) . ?
C19 C21 1.519(9) . ?
C19 C20 1.522(8) . ?
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 1.519(9) . ?
C22 C24 1.523(8) . ?
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 P1 1.851(5) . ?
C25 H25A 0.98 . ?
C25 H25B 0.98 . ?
C25 H25C 0.98 . ?
C26 C28 1.531(8) . ?
C26 C27 1.538(7) . ?
C26 C29 1.542(7) . ?
C26 P2 1.876(5) . ?
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 H29A 0.98 . ?
C29 H29B 0.98 . ?
C29 H29C 0.98 . ?
C30 C32 1.527(7) . ?
C30 C31 1.532(7) . ?
C30 C33 1.533(7) . ?
C30 P2 1.882(5) . ?
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 H33A 0.98 . ?
C33 H33B 0.98 . ?
C33 H33C 0.98 . ?
N1 W1 1.775(4) . ?
N2 W1 1.754(4) . ?
P1 P2 2.1596(16) . ?
P1 W1 2.5264(11) . ?
P2 W1 2.5510(13) . ?
W1 Cl1 2.405(12) . ?
W1 I1 2.730(3) . ?

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 120.2(4) . . ?
C6 C1 C2 121.2(5) . . ?
N1 C1 C2 118.6(4) . . ?
C3 C2 C1 117.6(5) . . ?
C3 C2 C7 121.2(4) . . ?
C1 C2 C7 121.2(4) . . ?
C4 C3 C2 121.7(5) . . ?
C4 C3 H3 119.2 . . ?
C2 C3 H3 119.2 . . ?
C3 C4 C5 119.7(5) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C4 C5 C6 121.2(5) . . ?
C4 C5 H5 119.4 . . ?
C6 C5 H5 119.4 . . ?
C5 C6 C1 118.6(5) . . ?
C5 C6 C10 120.4(5) . . ?
C1 C6 C10 120.9(5) . . ?
C2 C7 C9 111.7(5) . . ?
C2 C7 C8 111.1(5) . . ?
C9 C7 C8 110.4(5) . . ?
C2 C7 H7 107.8 . . ?
C9 C7 H7 107.8 . . ?
C8 C7 H7 107.8 . . ?
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 . . ?
C11 C10 C12 111.1(5) . . ?
C11 C10 C6 113.6(5) . . ?
C12 C10 C6 111.9(5) . . ?
C11 C10 H10 106.6 . . ?
C12 C10 H10 106.6 . . ?
C6 C10 H10 106.6 . . ?
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 119.6(4) . . ?
N2 C13 C14 120.1(4) . . ?
C18 C13 C14 120.2(4) . . ?
C15 C14 C13 117.4(4) . . ?
C15 C14 C19 120.4(4) . . ?
C13 C14 C19 122.2(5) . . ?
C16 C15 C14 122.1(5) . . ?
C16 C15 H15 119 . . ?
C14 C15 H15 119 . . ?
C15 C16 C17 120.0(5) . . ?
C15 C16 H16 120 . . ?
C17 C16 H16 120 . . ?
C18 C17 C16 120.3(5) . . ?
C18 C17 H17 119.8 . . ?
C16 C17 H17 119.8 . . ?
C17 C18 C13 120.0(4) . . ?
C17 C18 C22 119.7(5) . . ?
C13 C18 C22 120.3(5) . . ?
C21 C19 C20 109.9(5) . . ?
C21 C19 C14 110.1(4) . . ?
C20 C19 C14 112.2(5) . . ?
C21 C19 H19 108.2 . . ?
C20 C19 H19 108.2 . . ?
C14 C19 H19 108.2 . . ?
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 . . ?
C23 C22 C24 111.1(5) . . ?
C23 C22 C18 111.8(5) . . ?
C24 C22 C18 110.2(5) . . ?
C23 C22 H22 107.9 . . ?
C24 C22 H22 107.9 . . ?
C18 C22 H22 107.9 . . ?
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 . . ?
P1 C25 H25A 109.5 . . ?
P1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
P1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 C26 C27 109.8(5) . . ?
C28 C26 C29 108.1(4) . . ?
C27 C26 C29 110.0(4) . . ?
C28 C26 P2 108.2(4) . . ?
C27 C26 P2 112.3(3) . . ?
C29 C26 P2 108.4(4) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C32 C30 C31 111.4(5) . . ?
C32 C30 C33 108.8(4) . . ?
C31 C30 C33 108.0(5) . . ?
C32 C30 P2 112.2(4) . . ?
C31 C30 P2 109.7(4) . . ?
C33 C30 P2 106.6(3) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C1 N1 W1 154.6(3) . . ?
C13 N2 W1 172.7(3) . . ?
C25 P1 P2 109.86(17) . . ?
C25 P1 W1 108.74(17) . . ?
P2 P1 W1 65.42(4) . . ?
C26 P2 C30 115.0(2) . . ?
C26 P2 P1 118.20(17) . . ?
C30 P2 P1 108.55(16) . . ?
C26 P2 W1 118.48(17) . . ?
C30 P2 W1 121.53(17) . . ?
P1 P2 W1 64.24(5) . . ?
N2 W1 N1 112.55(18) . . ?
N2 W1 Cl1 103.5(5) . . ?
N1 W1 Cl1 104.8(5) . . ?
N2 W1 P1 96.44(12) . . ?
N1 W1 P1 99.15(11) . . ?
Cl1 W1 P1 139.6(5) . . ?
N2 W1 P2 119.68(13) . . ?
N1 W1 P2 120.45(13) . . ?
Cl1 W1 P2 89.3(5) . . ?
P1 W1 P2 50.34(4) . . ?
N2 W1 I1 102.86(15) . . ?
N1 W1 I1 104.05(15) . . ?
Cl1 W1 I1 1.4(6) . . ?
P1 W1 I1 141.01(11) . . ?
P2 W1 I1 90.74(11) . . ?

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 -3.7(7) . . . . ?
N1 C1 C2 C3 174.3(5) . . . . ?
C6 C1 C2 C7 176.3(5) . . . . ?
N1 C1 C2 C7 -5.6(7) . . . . ?
C1 C2 C3 C4 1.1(8) . . . . ?
C7 C2 C3 C4 -179.0(5) . . . . ?
C2 C3 C4 C5 2.0(9) . . . . ?
C3 C4 C5 C6 -2.5(9) . . . . ?
C4 C5 C6 C1 -0.1(9) . . . . ?
C4 C5 C6 C10 175.9(5) . . . . ?
N1 C1 C6 C5 -174.8(5) . . . . ?
C2 C1 C6 C5 3.3(8) . . . . ?
N1 C1 C6 C10 9.2(8) . . . . ?
C2 C1 C6 C10 -172.7(5) . . . . ?
C3 C2 C7 C9 62.7(7) . . . . ?
C1 C2 C7 C9 -117.4(6) . . . . ?
C3 C2 C7 C8 -61.2(7) . . . . ?
C1 C2 C7 C8 118.8(5) . . . . ?
C5 C6 C10 C11 65.5(8) . . . . ?
C1 C6 C10 C11 -118.5(6) . . . . ?
C5 C6 C10 C12 -61.2(7) . . . . ?
C1 C6 C10 C12 114.7(6) . . . . ?
N2 C13 C14 C15 178.4(5) . . . . ?
C18 C13 C14 C15 -1.5(7) . . . . ?
N2 C13 C14 C19 -3.1(7) . . . . ?
C18 C13 C14 C19 177.0(4) . . . . ?
C13 C14 C15 C16 0.5(8) . . . . ?
C19 C14 C15 C16 -178.0(5) . . . . ?
C14 C15 C16 C17 0.2(9) . . . . ?
C15 C16 C17 C18 0.1(9) . . . . ?
C16 C17 C18 C13 -1.1(8) . . . . ?
C16 C17 C18 C22 177.3(5) . . . . ?
N2 C13 C18 C17 -178.1(5) . . . . ?
C14 C13 C18 C17 1.7(7) . . . . ?
N2 C13 C18 C22 3.5(7) . . . . ?
C14 C13 C18 C22 -176.6(4) . . . . ?
C15 C14 C19 C21 71.7(6) . . . . ?
C13 C14 C19 C21 -106.7(6) . . . . ?
C15 C14 C19 C20 -51.0(7) . . . . ?
C13 C14 C19 C20 130.5(6) . . . . ?
C17 C18 C22 C23 50.8(7) . . . . ?
C13 C18 C22 C23 -130.9(5) . . . . ?
C17 C18 C22 C24 -73.3(7) . . . . ?
C13 C18 C22 C24 105.1(6) . . . . ?
C6 C1 N1 W1 66.4(9) . . . . ?
C2 C1 N1 W1 -111.7(7) . . . . ?
C28 C26 P2 C30 165.6(3) . . . . ?
C27 C26 P2 C30 -73.0(4) . . . . ?
C29 C26 P2 C30 48.6(4) . . . . ?
C28 C26 P2 P1 -64.0(4) . . . . ?
C27 C26 P2 P1 57.4(4) . . . . ?
C29 C26 P2 P1 179.0(3) . . . . ?
C28 C26 P2 W1 10.3(4) . . . . ?
C27 C26 P2 W1 131.7(4) . . . . ?
C29 C26 P2 W1 -106.7(3) . . . . ?
C32 C30 P2 C26 51.2(4) . . . . ?
C31 C30 P2 C26 -73.2(4) . . . . ?
C33 C30 P2 C26 170.2(3) . . . . ?
C32 C30 P2 P1 -83.7(4) . . . . ?
C31 C30 P2 P1 151.9(3) . . . . ?
C33 C30 P2 P1 35.3(4) . . . . ?
C32 C30 P2 W1 -154.3(3) . . . . ?
C31 C30 P2 W1 81.3(4) . . . . ?
C33 C30 P2 W1 -35.3(4) . . . . ?
C25 P1 P2 C26 7.9(3) . . . . ?
W1 P1 P2 C26 110.00(19) . . . . ?
C25 P1 P2 C30 141.1(3) . . . . ?
W1 P1 P2 C30 -116.78(18) . . . . ?
C25 P1 P2 W1 -102.15(19) . . . . ?
C1 N1 W1 N2 -1.2(7) . . . . ?
C1 N1 W1 Cl1 -113.1(9) . . . . ?
C1 N1 W1 P1 99.7(7) . . . . ?
C1 N1 W1 P2 148.8(7) . . . . ?
C1 N1 W1 I1 -111.9(7) . . . . ?
C25 P1 W1 N2 -19.8(2) . . . . ?
P2 P1 W1 N2 -123.63(13) . . . . ?
C25 P1 W1 N1 -133.9(2) . . . . ?
P2 P1 W1 N1 122.22(14) . . . . ?
C25 P1 W1 Cl1 99.9(8) . . . . ?
P2 P1 W1 Cl1 -3.9(8) . . . . ?
C25 P1 W1 P2 103.84(19) . . . . ?
C25 P1 W1 I1 99.9(2) . . . . ?
P2 P1 W1 I1 -3.93(18) . . . . ?
C26 P2 W1 N2 -37.3(2) . . . . ?
C30 P2 W1 N2 169.0(2) . . . . ?
P1 P2 W1 N2 72.25(14) . . . . ?
C26 P2 W1 N1 174.8(2) . . . . ?
C30 P2 W1 N1 21.1(2) . . . . ?
P1 P2 W1 N1 -75.66(14) . . . . ?
C26 P2 W1 Cl1 67.9(5) . . . . ?
C30 P2 W1 Cl1 -85.7(5) . . . . ?
P1 P2 W1 Cl1 177.5(5) . . . . ?
C26 P2 W1 P1 -109.58(18) . . . . ?
C30 P2 W1 P1 96.80(18) . . . . ?
C26 P2 W1 I1 67.9(2) . . . . ?
C30 P2 W1 I1 -85.7(2) . . . . ?
P1 P2 W1 I1 177.53(11) . . . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

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