# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_compound2
_database_code_depnum_ccdc_archive 'CCDC 1565767'
_audit_update_record             
;
2017-07-31 deposited with the CCDC.
2017-10-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H21 Fe N2 O6 P W2'
_chemical_formula_sum            'C26 H21 Fe N2 O6 P W2'
_chemical_formula_weight         911.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.0165(6)
_cell_length_b                   10.2932(8)
_cell_length_c                   15.2472(10)
_cell_angle_alpha                72.022(6)
_cell_angle_beta                 86.303(5)
_cell_angle_gamma                82.979(6)
_cell_volume                     1335.35(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    151(2)
_cell_measurement_reflns_used    4330
_cell_measurement_theta_min      4.5140
_cell_measurement_theta_max      69.2560

_exptl_crystal_description       block
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.268
_exptl_crystal_F_000             856.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    20.760
_exptl_absorpt_correction_T_min  0.18557
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_oxdiff_exptl_absorpt_empirical_full_min 0.589
_oxdiff_exptl_absorpt_empirical_full_max 4.571
_oxdiff_exptl_absorpt_empirical_details 
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      151(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'ONYX CCD'
_diffrn_measurement_method       CCD
_diffrn_radiation_probe          x-ray
_diffrn_reflns_number            10615
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         4.543
_diffrn_reflns_theta_max         69.541
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             4911
_reflns_number_gt                4099
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .
_refine_diff_density_max         6.587
_refine_diff_density_min         -2.745
_refine_diff_density_rms         0.361

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

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_structure_solution    'SHELXL-2014 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2016)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1112P)²+53.4617P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4911
_refine_ls_number_parameters     347
_refine_ls_number_restraints     42
_refine_ls_R_factor_all          0.1026
_refine_ls_R_factor_gt           0.0919
_refine_ls_wR_factor_ref         0.2461
_refine_ls_wR_factor_gt          0.2380
_refine_ls_goodness_of_fit_ref   1.115
_refine_ls_restrained_S_all      1.111
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.75474(9) 0.75352(9) 0.35128(6) 0.0389(3) Uani 1 1 d D . . . .
W2 W 0.90495(10) 0.98169(9) 0.21015(6) 0.0415(3) Uani 1 1 d . . . . .
Fe1 Fe 0.6707(4) 1.0459(3) 0.3224(2) 0.0491(8) Uani 1 1 d D . . . .
P1 P 0.8997(5) 0.7483(5) 0.2141(3) 0.0403(10) Uani 1 1 d . . . . .
O1 O 1.0294(16) 0.6920(17) 0.4653(10) 0.057(4) Uani 1 1 d . . . . .
O2 O 0.758(2) 1.1097(19) 0.0297(10) 0.070(5) Uani 1 1 d . . . . .
O3 O 0.4917(18) 0.988(2) 0.1843(12) 0.076(5) Uani 1 1 d . . . . .
O4 O 0.388(2) 1.106(2) 0.4176(13) 0.087(6) Uani 1 1 d . . . . .
O5 O 0.869(3) 1.077(3) 0.4544(17) 0.114(9) Uani 1 1 d . . . . .
O6 O 0.704(3) 1.316(2) 0.1907(18) 0.114(9) Uani 1 1 d . . . . .
N1 N 0.9228(17) 0.7263(18) 0.4164(12) 0.046(4) Uani 1 1 d . . . . .
N2 N 0.811(2) 1.053(2) 0.1058(13) 0.054(4) Uani 1 1 d . . . . .
C3 C 0.571(2) 1.005(3) 0.2379(15) 0.064(7) Uani 1 1 d . . . . .
C4 C 0.498(3) 1.083(3) 0.3810(17) 0.064(6) Uani 1 1 d . . . . .
C5 C 0.795(3) 1.062(3) 0.4021(19) 0.071(7) Uani 1 1 d . . . . .
C6 C 0.693(3) 1.208(3) 0.240(2) 0.073(7) Uani 1 1 d . . . . .
C7 C 0.589(2) 0.637(2) 0.4643(18) 0.060(3) Uani 1 1 d . U . . .
H7 H 0.5845 0.6492 0.5225 0.071 Uiso 1 1 calc R U . . .
C8 C 0.687(2) 0.539(3) 0.4341(17) 0.061(3) Uani 1 1 d . U . . .
H8 H 0.7571 0.4734 0.4700 0.073 Uiso 1 1 calc R U . . .
C9 C 0.661(2) 0.557(3) 0.3405(18) 0.060(3) Uani 1 1 d . U . . .
H9 H 0.7105 0.5075 0.3041 0.072 Uiso 1 1 calc R U . . .
C10 C 0.545(2) 0.665(2) 0.3122(17) 0.058(3) Uani 1 1 d . U . . .
H10 H 0.5054 0.6984 0.2535 0.069 Uiso 1 1 calc R U . . .
C11 C 0.497(2) 0.715(3) 0.3868(17) 0.058(3) Uani 1 1 d . U . . .
H11 H 0.4215 0.7848 0.3865 0.070 Uiso 1 1 calc R U . . .
C12 C 1.103(2) 0.995(3) 0.3045(15) 0.061(6) Uani 1 1 d . . . . .
H12 H 1.0989 0.9662 0.3686 0.073 Uiso 1 1 calc R U . . .
C13 C 1.053(3) 1.131(3) 0.246(2) 0.074(7) Uani 1 1 d . . . . .
H13 H 1.0064 1.2038 0.2655 0.088 Uiso 1 1 calc R U . . .
C14 C 1.088(3) 1.132(3) 0.158(2) 0.073(8) Uani 1 1 d . . . . .
H14 H 1.0723 1.2079 0.1066 0.088 Uiso 1 1 calc R U . . .
C15 C 1.151(3) 1.001(4) 0.1563(17) 0.072(8) Uani 1 1 d . . . . .
H15 H 1.1815 0.9757 0.1041 0.086 Uiso 1 1 calc R U . . .
C16 C 1.158(2) 0.916(3) 0.2488(17) 0.057(6) Uani 1 1 d . . . . .
H16 H 1.1942 0.8233 0.2686 0.068 Uiso 1 1 calc R U . . .
C17 C 0.813(2) 0.707(2) 0.1219(13) 0.046(5) Uani 1 1 d . . . . .
C18 C 0.857(3) 0.597(3) 0.0939(15) 0.056(6) Uani 1 1 d . . . . .
H18 H 0.9420 0.5406 0.1197 0.067 Uiso 1 1 calc R U . . .
C19 C 0.782(3) 0.563(3) 0.0274(16) 0.063(6) Uani 1 1 d . . . . .
H19 H 0.8173 0.4859 0.0095 0.076 Uiso 1 1 calc R U . . .
C20 C 0.658(3) 0.643(4) -0.0103(17) 0.078(9) Uani 1 1 d . . . . .
H20 H 0.6068 0.6211 -0.0539 0.093 Uiso 1 1 calc R U . . .
C21 C 0.607(2) 0.758(3) 0.0159(15) 0.065(7) Uani 1 1 d . . . . .
H21 H 0.5221 0.8142 -0.0104 0.078 Uiso 1 1 calc R U . . .
C22 C 0.684(2) 0.790(3) 0.0824(14) 0.054(5) Uani 1 1 d . . . . .
H22 H 0.6491 0.8665 0.1006 0.065 Uiso 1 1 calc R U . . .
C23 C 1.069(2) 0.627(2) 0.2332(14) 0.045(4) Uani 1 1 d . . . . .
C24 C 1.183(2) 0.644(2) 0.1667(15) 0.048(5) Uani 1 1 d . . . . .
H24 H 1.1758 0.7192 0.1137 0.057 Uiso 1 1 calc R U . . .
C25 C 1.313(3) 0.546(3) 0.1793(17) 0.062(6) Uani 1 1 d . . . . .
H25 H 1.3920 0.5598 0.1363 0.075 Uiso 1 1 calc R U . . .
C26 C 1.320(3) 0.431(3) 0.2557(17) 0.063(6) Uani 1 1 d . . . . .
H26 H 1.3996 0.3624 0.2621 0.076 Uiso 1 1 calc R U . . .
C27 C 1.208(2) 0.420(2) 0.3224(15) 0.053(5) Uani 1 1 d . . . . .
H27 H 1.2184 0.3472 0.3767 0.064 Uiso 1 1 calc R U . . .
C28 C 1.080(2) 0.511(2) 0.3123(16) 0.051(5) Uani 1 1 d . . . . .
H28 H 1.0034 0.4968 0.3568 0.061 Uiso 1 1 calc R U . . .
H1 H 0.69(2) 0.878(3) 0.414(2) 0.06(6) Uiso 1 1 d D . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 N1 1.810(16) . ?
W1 C8 2.31(2) . ?
W1 C9 2.34(2) . ?
W1 C7 2.34(2) . ?
W1 C10 2.38(2) . ?
W1 C11 2.40(2) . ?
W1 P1 2.405(5) . ?
W1 Fe1 2.914(4) . ?
W1 W2 3.0435(12) . ?
W1 H1 1.84(2) . ?
W2 N2 1.759(18) . ?
W2 C15 2.32(2) . ?
W2 C14 2.33(2) . ?
W2 C16 2.362(19) . ?
W2 C13 2.36(2) . ?
W2 P1 2.390(5) . ?
W2 C12 2.41(2) . ?
W2 Fe1 2.779(3) . ?
Fe1 C5 1.76(3) . ?
Fe1 C6 1.78(3) . ?
Fe1 C3 1.79(3) . ?
Fe1 C4 1.80(3) . ?
Fe1 H1 1.86(2) . ?
P1 C23 1.83(2) . ?
P1 C17 1.83(2) . ?
O1 N1 1.21(2) . ?
O2 N2 1.23(2) . ?
O3 C3 1.19(3) . ?
O4 C4 1.14(3) . ?
O5 C5 1.13(3) . ?
O6 C6 1.14(4) . ?
C7 C8 1.43(4) . ?
C7 C11 1.45(3) . ?
C7 H7 0.9300 . ?
C8 C9 1.41(4) . ?
C8 H8 0.9300 . ?
C9 C10 1.41(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.41(4) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C16 1.38(4) . ?
C12 C13 1.44(4) . ?
C12 H12 0.9300 . ?
C13 C14 1.36(4) . ?
C13 H13 0.9300 . ?
C14 C15 1.40(4) . ?
C14 H14 0.9300 . ?
C15 C16 1.41(4) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.33(3) . ?
C17 C22 1.41(3) . ?
C18 C19 1.41(3) . ?
C18 H18 0.9300 . ?
C19 C20 1.35(4) . ?
C19 H19 0.9300 . ?
C20 C21 1.38(4) . ?
C20 H20 0.9300 . ?
C21 C22 1.40(3) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C24 1.39(3) . ?
C23 C28 1.41(3) . ?
C24 C25 1.43(3) . ?
C24 H24 0.9300 . ?
C25 C26 1.38(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.38(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.38(3) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 W1 C8 91.9(8) . . ?
N1 W1 C9 116.7(8) . . ?
C8 W1 C9 35.3(9) . . ?
N1 W1 C7 101.4(8) . . ?
C8 W1 C7 35.7(9) . . ?
C9 W1 C7 59.1(9) . . ?
N1 W1 C10 149.6(8) . . ?
C8 W1 C10 58.1(8) . . ?
C9 W1 C10 34.8(8) . . ?
C7 W1 C10 58.4(8) . . ?
N1 W1 C11 136.0(8) . . ?
C8 W1 C11 58.6(8) . . ?
C9 W1 C11 58.0(9) . . ?
C7 W1 C11 35.5(8) . . ?
C10 W1 C11 34.2(9) . . ?
N1 W1 P1 91.2(5) . . ?
C8 W1 P1 111.9(7) . . ?
C9 W1 P1 85.6(6) . . ?
C7 W1 P1 144.6(7) . . ?
C10 W1 P1 95.2(6) . . ?
C11 W1 P1 128.4(6) . . ?
N1 W1 Fe1 100.7(6) . . ?
C8 W1 Fe1 142.3(7) . . ?
C9 W1 Fe1 141.5(6) . . ?
C7 W1 Fe1 106.6(7) . . ?
C10 W1 Fe1 106.7(6) . . ?
C11 W1 Fe1 89.1(6) . . ?
P1 W1 Fe1 103.33(14) . . ?
N1 W1 W2 85.5(5) . . ?
C8 W1 W2 161.9(7) . . ?
C9 W1 W2 132.3(6) . . ?
C7 W1 W2 162.0(6) . . ?
C10 W1 W2 121.0(6) . . ?
C11 W1 W2 132.6(6) . . ?
P1 W1 W2 50.39(12) . . ?
Fe1 W1 W2 55.55(7) . . ?
N1 W1 H1 84(7) . . ?
C8 W1 H1 110(3) . . ?
C9 W1 H1 133(6) . . ?
C7 W1 H1 76(5) . . ?
C10 W1 H1 109(7) . . ?
C11 W1 H1 77(7) . . ?
P1 W1 H1 138(4) . . ?
Fe1 W1 H1 38.2(7) . . ?
W2 W1 H1 88(4) . . ?
N2 W2 C15 100.1(9) . . ?
N2 W2 C14 91.2(9) . . ?
C15 W2 C14 35.0(10) . . ?
N2 W2 C16 134.3(8) . . ?
C15 W2 C16 35.1(9) . . ?
C14 W2 C16 57.6(10) . . ?
N2 W2 C13 114.5(10) . . ?
C15 W2 C13 57.8(10) . . ?
C14 W2 C13 33.6(10) . . ?
C16 W2 C13 58.0(10) . . ?
N2 W2 P1 95.2(7) . . ?
C15 W2 P1 96.9(9) . . ?
C14 W2 P1 131.7(8) . . ?
C16 W2 P1 85.5(6) . . ?
C13 W2 P1 142.9(8) . . ?
N2 W2 C12 147.2(9) . . ?
C15 W2 C12 56.9(8) . . ?
C14 W2 C12 56.3(9) . . ?
C16 W2 C12 33.7(8) . . ?
C13 W2 C12 35.1(10) . . ?
P1 W2 C12 109.5(7) . . ?
N2 W2 Fe1 96.1(6) . . ?
C15 W2 Fe1 148.9(7) . . ?
C14 W2 Fe1 119.0(8) . . ?
C16 W2 Fe1 127.2(6) . . ?
C13 W2 Fe1 91.3(8) . . ?
P1 W2 Fe1 107.88(14) . . ?
C12 W2 Fe1 96.4(6) . . ?
N2 W2 W1 114.4(6) . . ?
C15 W2 W1 132.8(8) . . ?
C14 W2 W1 154.3(7) . . ?
C16 W2 W1 101.2(6) . . ?
C13 W2 W1 124.9(7) . . ?
P1 W2 W1 50.83(12) . . ?
C12 W2 W1 98.0(6) . . ?
Fe1 W2 W1 59.87(7) . . ?
C5 Fe1 C6 95.6(14) . . ?
C5 Fe1 C3 169.0(13) . . ?
C6 Fe1 C3 88.2(13) . . ?
C5 Fe1 C4 98.1(12) . . ?
C6 Fe1 C4 102.0(11) . . ?
C3 Fe1 C4 91.2(11) . . ?
C5 Fe1 W2 91.9(8) . . ?
C6 Fe1 W2 77.3(8) . . ?
C3 Fe1 W2 78.9(7) . . ?
C4 Fe1 W2 170.0(9) . . ?
C5 Fe1 W1 95.8(11) . . ?
C6 Fe1 W1 140.5(9) . . ?
C3 Fe1 W1 74.9(8) . . ?
C4 Fe1 W1 113.5(8) . . ?
W2 Fe1 W1 64.58(8) . . ?
C5 Fe1 H1 74(6) . . ?
C6 Fe1 H1 168(7) . . ?
C3 Fe1 H1 101(5) . . ?
C4 Fe1 H1 86(5) . . ?
W2 Fe1 H1 96(4) . . ?
W1 Fe1 H1 37.9(7) . . ?
C23 P1 C17 101.6(10) . . ?
C23 P1 W2 121.3(6) . . ?
C17 P1 W2 120.8(7) . . ?
C23 P1 W1 115.1(7) . . ?
C17 P1 W1 119.4(6) . . ?
W2 P1 W1 78.78(16) . . ?
O1 N1 W1 171.8(15) . . ?
O2 N2 W2 173.4(17) . . ?
O3 C3 Fe1 172(2) . . ?
O4 C4 Fe1 180(3) . . ?
O5 C5 Fe1 176(3) . . ?
O6 C6 Fe1 176(3) . . ?
C8 C7 C11 107(2) . . ?
C8 C7 W1 71.2(12) . . ?
C11 C7 W1 74.6(12) . . ?
C8 C7 H7 126.6 . . ?
C11 C7 H7 126.6 . . ?
W1 C7 H7 119.5 . . ?
C9 C8 C7 109(2) . . ?
C9 C8 W1 73.2(13) . . ?
C7 C8 W1 73.1(13) . . ?
C9 C8 H8 125.7 . . ?
C7 C8 H8 125.7 . . ?
W1 C8 H8 119.8 . . ?
C10 C9 C8 108(2) . . ?
C10 C9 W1 74.3(14) . . ?
C8 C9 W1 71.4(14) . . ?
C10 C9 H9 126.1 . . ?
C8 C9 H9 126.1 . . ?
W1 C9 H9 120.0 . . ?
C11 C10 C9 109(2) . . ?
C11 C10 W1 73.7(12) . . ?
C9 C10 W1 70.9(12) . . ?
C11 C10 H10 125.4 . . ?
C9 C10 H10 125.4 . . ?
W1 C10 H10 121.7 . . ?
C10 C11 C7 108(2) . . ?
C10 C11 W1 72.1(11) . . ?
C7 C11 W1 69.9(11) . . ?
C10 C11 H11 126.2 . . ?
C7 C11 H11 126.2 . . ?
W1 C11 H11 123.4 . . ?
C16 C12 C13 109(2) . . ?
C16 C12 W2 71.3(11) . . ?
C13 C12 W2 70.7(13) . . ?
C16 C12 H12 125.7 . . ?
C13 C12 H12 125.7 . . ?
W2 C12 H12 123.9 . . ?
C14 C13 C12 106(3) . . ?
C14 C13 W2 71.9(15) . . ?
C12 C13 W2 74.2(13) . . ?
C14 C13 H13 126.8 . . ?
C12 C13 H13 126.8 . . ?
W2 C13 H13 119.1 . . ?
C13 C14 C15 111(3) . . ?
C13 C14 W2 74.5(14) . . ?
C15 C14 W2 72.2(14) . . ?
C13 C14 H14 124.7 . . ?
C15 C14 H14 124.7 . . ?
W2 C14 H14 120.2 . . ?
C14 C15 C16 107(2) . . ?
C14 C15 W2 72.8(14) . . ?
C16 C15 W2 73.9(12) . . ?
C14 C15 H15 126.5 . . ?
C16 C15 H15 126.5 . . ?
W2 C15 H15 118.8 . . ?
C12 C16 C15 108(2) . . ?
C12 C16 W2 75.0(13) . . ?
C15 C16 W2 70.9(13) . . ?
C12 C16 H16 126.2 . . ?
C15 C16 H16 126.2 . . ?
W2 C16 H16 119.7 . . ?
C18 C17 C22 117.0(19) . . ?
C18 C17 P1 124.7(17) . . ?
C22 C17 P1 118.1(17) . . ?
C17 C18 C19 123(2) . . ?
C17 C18 H18 118.4 . . ?
C19 C18 H18 118.4 . . ?
C20 C19 C18 119(3) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C19 C20 C21 120(2) . . ?
C19 C20 H20 119.9 . . ?
C21 C20 H20 119.9 . . ?
C20 C21 C22 119(2) . . ?
C20 C21 H21 120.3 . . ?
C22 C21 H21 120.3 . . ?
C21 C22 C17 121(2) . . ?
C21 C22 H22 119.5 . . ?
C17 C22 H22 119.5 . . ?
C24 C23 C28 119.4(19) . . ?
C24 C23 P1 119.9(16) . . ?
C28 C23 P1 120.6(16) . . ?
C23 C24 C25 120(2) . . ?
C23 C24 H24 119.9 . . ?
C25 C24 H24 119.9 . . ?
C26 C25 C24 120(2) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C27 C26 C25 119(2) . . ?
C27 C26 H26 120.6 . . ?
C25 C26 H26 120.6 . . ?
C26 C27 C28 123(2) . . ?
C26 C27 H27 118.5 . . ?
C28 C27 H27 118.5 . . ?
C27 C28 C23 119(2) . . ?
C27 C28 H28 120.7 . . ?
C23 C28 H28 120.7 . . ?

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichoromethane/toluene/petroleum ether'
####################################################################### 
# 
# 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_compound3
_database_code_depnum_ccdc_archive 'CCDC 1565768'
_audit_update_record             
;
2017-07-31 deposited with the CCDC.
2017-10-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C27 H21 N2 O7 P W3'
_chemical_formula_sum            'C27 H21 N2 O7 P W3'
_chemical_formula_weight         1067.95

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.0754(5)
_cell_length_b                   10.9594(6)
_cell_length_c                   14.9036(6)
_cell_angle_alpha                102.888(4)
_cell_angle_beta                 93.925(4)
_cell_angle_gamma                94.326(5)
_cell_volume                     1435.31(13)
_cell_formula_units_Z            2
_cell_measurement_temperature    155(4)
_cell_measurement_reflns_used    6729
_cell_measurement_theta_min      4.1550
_cell_measurement_theta_max      69.6170

_exptl_crystal_description       prism
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.471
_exptl_crystal_F_000             980
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    22.670
_exptl_absorpt_correction_T_min  0.266
_exptl_absorpt_correction_T_max  0.512
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      155(4)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'ONYX CCD'
_diffrn_measurement_method       CCD
_diffrn_reflns_number            9911
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_av_R_equivalents  0.0565
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         4.156
_diffrn_reflns_theta_max         69.743
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measured_fraction_theta_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.984
_reflns_number_total             5205
_reflns_number_gt                4446
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5205
_refine_ls_number_parameters     354
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.0919
_refine_ls_R_factor_gt           0.0847
_refine_ls_wR_factor_ref         0.2649
_refine_ls_wR_factor_gt          0.2401
_refine_ls_goodness_of_fit_ref   1.124
_refine_ls_restrained_S_all      1.123
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         10.010
_refine_diff_density_min         -4.073
_refine_diff_density_rms         0.690

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.27771(7) 0.87278(6) 0.63884(4) 0.0292(3) Uani 1 1 d D . . . .
W2 W 0.45110(7) 0.83411(6) 0.80787(4) 0.0279(3) Uani 1 1 d D . . . .
W3 W 0.28679(7) 0.59625(6) 0.66821(5) 0.0319(3) Uani 1 1 d D . . . .
P1 P 0.3768(4) 1.0285(3) 0.7740(3) 0.0293(7) Uani 1 1 d . . . . .
N1 N 0.4529(15) 0.8704(12) 0.5915(9) 0.036(3) Uani 1 1 d . . . . .
N2 N 0.3319(15) 0.8223(12) 0.8968(9) 0.037(3) Uani 1 1 d . . . . .
O1 O 0.5679(14) 0.8746(13) 0.5540(10) 0.051(3) Uani 1 1 d . . . . .
O2 O 0.2646(14) 0.8087(11) 0.9620(8) 0.044(3) Uani 1 1 d . . . . .
O3 O 0.2343(16) 0.3037(10) 0.6030(12) 0.065(4) Uani 1 1 d . . . . .
O4 O 0.5945(14) 0.5884(15) 0.5800(10) 0.060(4) Uani 1 1 d . . . . .
O5 O 0.4050(16) 0.5298(10) 0.8540(9) 0.050(3) Uani 1 1 d . . . . .
O6 O -0.0272(15) 0.6164(14) 0.7531(13) 0.066(4) Uani 1 1 d . . . . .
O7 O 0.1379(16) 0.5646(13) 0.4660(9) 0.053(3) Uani 1 1 d . . . . .
C3 C 0.2556(19) 0.4092(15) 0.6304(12) 0.041(4) Uiso 1 1 d . . . . .
C4 C 0.4922(19) 0.5930(14) 0.6135(14) 0.043(4) Uani 1 1 d . . . . .
C5 C 0.3682(17) 0.5603(12) 0.7912(12) 0.037(3) Uani 1 1 d . . . . .
C6 C 0.0863(19) 0.6104(15) 0.7251(13) 0.041(4) Uani 1 1 d . . . . .
C7 C 0.1890(18) 0.5864(14) 0.5379(11) 0.035(3) Uiso 1 1 d . . . . .
C8 C 0.1625(17) 0.9757(15) 0.5349(10) 0.035(3) Uani 1 1 d . . . . .
H8 H 0.2154 1.0201 0.4992 0.042 Uiso 1 1 calc R U . . .
C9 C 0.112(2) 0.8485(16) 0.5105(12) 0.042(4) Uani 1 1 d . . . . .
H9 H 0.1343 0.7916 0.4580 0.051 Uiso 1 1 calc R U . . .
C10 C 0.0242(19) 0.8200(16) 0.5771(12) 0.043(4) Uani 1 1 d . . . . .
H10 H -0.0291 0.7432 0.5744 0.051 Uiso 1 1 calc R U . . .
C11 C 0.0301(16) 0.9303(15) 0.6511(12) 0.037(3) Uani 1 1 d . . . . .
H11 H -0.0146 0.9387 0.7062 0.045 Uiso 1 1 calc R U . . .
C12 C 0.1191(19) 1.0236(16) 0.6217(13) 0.044(4) Uani 1 1 d . . . . .
H12 H 0.1446 1.1053 0.6560 0.053 Uiso 1 1 calc R U . . .
C13 C 0.6636(16) 0.7211(16) 0.8036(11) 0.037(2) Uani 1 1 d . U . . .
H13 H 0.6607 0.6347 0.7808 0.044 Uiso 1 1 calc R U . . .
C14 C 0.6436(17) 0.7826(16) 0.8936(12) 0.041(3) Uani 1 1 d . U . . .
H14 H 0.6201 0.7450 0.9415 0.049 Uiso 1 1 calc R U . . .
C15 C 0.666(2) 0.9140(19) 0.8985(15) 0.057(5) Uani 1 1 d . . . . .
H15 H 0.6633 0.9779 0.9511 0.068 Uiso 1 1 calc R U . . .
C16 C 0.6926(17) 0.9300(17) 0.8111(14) 0.049(4) Uani 1 1 d . . . . .
H16 H 0.7098 1.0068 0.7950 0.059 Uiso 1 1 calc R U . . .
C17 C 0.6894(16) 0.8150(16) 0.7531(12) 0.037(2) Uani 1 1 d . U . . .
H17 H 0.7020 0.8001 0.6903 0.045 Uiso 1 1 calc R U . . .
C18 C 0.2423(16) 1.1169(13) 0.8435(11) 0.032(3) Uani 1 1 d . . . . .
C19 C 0.1351(17) 1.0515(16) 0.8785(11) 0.038(3) Uani 1 1 d . . . . .
H19 H 0.1316 0.9644 0.8678 0.046 Uiso 1 1 calc R U . . .
C20 C 0.0302(17) 1.1162(15) 0.9308(12) 0.040(3) Uani 1 1 d . . . . .
H20 H -0.0423 1.0727 0.9558 0.047 Uiso 1 1 calc R U . . .
C21 C 0.037(2) 1.2489(15) 0.9448(13) 0.044(4) Uani 1 1 d . . . . .
H21 H -0.0294 1.2934 0.9815 0.053 Uiso 1 1 calc R U . . .
C22 C 0.141(3) 1.3126(18) 0.9040(16) 0.058(5) Uani 1 1 d . . . . .
H22 H 0.1402 1.3986 0.9087 0.069 Uiso 1 1 calc R U . . .
C23 C 0.2443(19) 1.2468(14) 0.8567(12) 0.039(3) Uani 1 1 d . . . . .
H23 H 0.3183 1.2901 0.8326 0.046 Uiso 1 1 calc R U . . .
C24 C 0.5101(17) 1.1493(15) 0.7559(12) 0.038(3) Uani 1 1 d . . . . .
C25 C 0.6003(17) 1.2274(17) 0.8326(11) 0.041(4) Uani 1 1 d . . . . .
H25 H 0.5964 1.2119 0.8913 0.049 Uiso 1 1 calc R U . . .
C26 C 0.6952(19) 1.3281(14) 0.8187(13) 0.045(4) Uani 1 1 d . . . . .
H26 H 0.7501 1.3815 0.8692 0.054 Uiso 1 1 calc R U . . .
C27 C 0.708(2) 1.3486(18) 0.7328(15) 0.051(4) Uani 1 1 d . . . . .
H27 H 0.7760 1.4116 0.7239 0.061 Uiso 1 1 calc R U . . .
C28 C 0.617(2) 1.2735(19) 0.6576(15) 0.055(5) Uani 1 1 d . . . . .
H28 H 0.6200 1.2901 0.5991 0.066 Uiso 1 1 calc R U . . .
C29 C 0.5243(17) 1.1767(15) 0.6703(12) 0.038(3) Uani 1 1 d . . . . .
H29 H 0.4677 1.1264 0.6191 0.045 Uiso 1 1 calc R U . . .
H1 H 0.280(3) 0.7687(17) 0.7254(17) 0.045 Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 N1 1.783(14) . ?
W1 C9 2.302(16) . ?
W1 C12 2.317(17) . ?
W1 C8 2.346(14) . ?
W1 C11 2.387(14) . ?
W1 C10 2.397(17) . ?
W1 P1 2.401(4) . ?
W1 W2 3.0061(9) . ?
W1 W3 3.1635(9) . ?
W1 H1 1.90(2) . ?
W2 N2 1.788(14) . ?
W2 C14 2.273(16) . ?
W2 C15 2.292(17) . ?
W2 C16 2.351(15) . ?
W2 C13 2.367(15) . ?
W2 C17 2.371(15) . ?
W2 P1 2.429(4) . ?
W2 W3 3.1496(9) . ?
W2 H1 1.90(2) . ?
W3 C3 1.993(16) . ?
W3 C7 2.055(16) . ?
W3 C5 2.059(17) . ?
W3 C6 2.061(17) . ?
W3 C4 2.084(19) . ?
W3 H1 1.90(2) . ?
P1 C24 1.803(16) . ?
P1 C18 1.846(16) . ?
N1 O1 1.219(18) . ?
N2 O2 1.213(18) . ?
O3 C3 1.13(2) . ?
O4 C4 1.08(2) . ?
O5 C5 1.10(2) . ?
O6 C6 1.14(2) . ?
O7 C7 1.11(2) . ?
C8 C12 1.38(3) . ?
C8 C9 1.39(2) . ?
C8 H8 0.9300 . ?
C9 C10 1.39(3) . ?
C9 H9 0.9300 . ?
C10 C11 1.44(2) . ?
C10 H10 0.9300 . ?
C11 C12 1.42(2) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.39(2) . ?
C13 C17 1.42(2) . ?
C13 H13 0.9300 . ?
C14 C15 1.42(3) . ?
C14 H14 0.9300 . ?
C15 C16 1.39(3) . ?
C15 H15 0.9300 . ?
C16 C17 1.36(3) . ?
C16 H16 0.9300 . ?
C17 H17 0.9300 . ?
C18 C19 1.37(2) . ?
C18 C23 1.39(2) . ?
C19 C20 1.40(2) . ?
C19 H19 0.9300 . ?
C20 C21 1.42(2) . ?
C20 H20 0.9300 . ?
C21 C22 1.39(3) . ?
C21 H21 0.9300 . ?
C22 C23 1.37(2) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 C29 1.39(2) . ?
C24 C25 1.43(2) . ?
C25 C26 1.41(2) . ?
C25 H25 0.9300 . ?
C26 C27 1.36(3) . ?
C26 H26 0.9300 . ?
C27 C28 1.41(3) . ?
C27 H27 0.9300 . ?
C28 C29 1.36(3) . ?
C28 H28 0.9300 . ?
C29 H29 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 W1 C9 102.9(6) . . ?
N1 W1 C12 121.1(6) . . ?
C9 W1 C12 57.8(6) . . ?
N1 W1 C8 96.2(6) . . ?
C9 W1 C8 34.8(6) . . ?
C12 W1 C8 34.4(6) . . ?
N1 W1 C11 154.0(6) . . ?
C9 W1 C11 58.3(6) . . ?
C12 W1 C11 35.1(6) . . ?
C8 W1 C11 58.0(6) . . ?
N1 W1 C10 135.3(6) . . ?
C9 W1 C10 34.3(6) . . ?
C12 W1 C10 57.4(6) . . ?
C8 W1 C10 57.1(6) . . ?
C11 W1 C10 35.0(6) . . ?
N1 W1 P1 91.8(4) . . ?
C9 W1 P1 140.6(4) . . ?
C12 W1 P1 83.2(5) . . ?
C8 W1 P1 108.2(4) . . ?
C11 W1 P1 93.8(4) . . ?
C10 W1 P1 128.6(4) . . ?
N1 W1 W2 84.2(4) . . ?
C9 W1 W2 163.9(4) . . ?
C12 W1 W2 130.6(5) . . ?
C8 W1 W2 160.0(4) . . ?
C11 W1 W2 118.8(4) . . ?
C10 W1 W2 133.5(4) . . ?
P1 W1 W2 51.93(9) . . ?
N1 W1 W3 92.6(4) . . ?
C9 W1 W3 103.6(4) . . ?
C12 W1 W3 143.2(4) . . ?
C8 W1 W3 138.4(4) . . ?
C11 W1 W3 108.6(4) . . ?
C10 W1 W3 88.9(4) . . ?
P1 W1 W3 112.16(9) . . ?
W2 W1 W3 61.33(2) . . ?
N1 W1 H1 107.6(11) . . ?
C9 W1 H1 126.3(8) . . ?
C12 W1 H1 129.1(11) . . ?
C8 W1 H1 154.2(10) . . ?
C11 W1 H1 98.3(11) . . ?
C10 W1 H1 97.9(9) . . ?
P1 W1 H1 81.4(6) . . ?
W2 W1 H1 37.8(7) . . ?
W3 W1 H1 33.7(7) . . ?
N2 W2 C14 90.2(6) . . ?
N2 W2 C15 99.0(7) . . ?
C14 W2 C15 36.3(7) . . ?
N2 W2 C16 132.5(7) . . ?
C14 W2 C16 58.9(6) . . ?
C15 W2 C16 34.7(8) . . ?
N2 W2 C13 116.8(6) . . ?
C14 W2 C13 34.8(6) . . ?
C15 W2 C13 58.1(6) . . ?
C16 W2 C13 57.3(6) . . ?
N2 W2 C17 148.4(6) . . ?
C14 W2 C17 58.2(6) . . ?
C15 W2 C17 57.1(7) . . ?
C16 W2 C17 33.4(7) . . ?
C13 W2 C17 34.9(6) . . ?
N2 W2 P1 98.9(4) . . ?
C14 W2 P1 134.7(5) . . ?
C15 W2 P1 98.4(5) . . ?
C16 W2 P1 83.8(5) . . ?
C13 W2 P1 138.8(4) . . ?
C17 W2 P1 104.6(4) . . ?
N2 W2 W1 110.9(4) . . ?
C14 W2 W1 157.8(4) . . ?
C15 W2 W1 139.2(6) . . ?
C16 W2 W1 107.3(5) . . ?
C13 W2 W1 123.9(4) . . ?
C17 W2 W1 100.4(4) . . ?
P1 W2 W1 51.09(9) . . ?
N2 W2 W3 93.5(4) . . ?
C14 W2 W3 111.7(4) . . ?
C15 W2 W3 145.0(5) . . ?
C16 W2 W3 129.7(5) . . ?
C13 W2 W3 87.1(4) . . ?
C17 W2 W3 97.1(4) . . ?
P1 W2 W3 111.81(9) . . ?
W1 W2 W3 61.80(2) . . ?
N2 W2 H1 84.9(11) . . ?
C14 W2 H1 144.5(7) . . ?
C15 W2 H1 176.1(12) . . ?
C16 W2 H1 141.4(11) . . ?
C13 W2 H1 120.3(9) . . ?
C17 W2 H1 119.3(11) . . ?
P1 W2 H1 80.7(6) . . ?
W1 W2 H1 37.8(7) . . ?
W3 W2 H1 34.1(7) . . ?
C3 W3 C7 83.6(6) . . ?
C3 W3 C5 82.7(6) . . ?
C7 W3 C5 166.1(6) . . ?
C3 W3 C6 92.9(7) . . ?
C7 W3 C6 92.1(7) . . ?
C5 W3 C6 86.2(7) . . ?
C3 W3 C4 90.4(7) . . ?
C7 W3 C4 88.6(7) . . ?
C5 W3 C4 93.9(7) . . ?
C6 W3 C4 176.7(6) . . ?
C3 W3 W2 147.2(5) . . ?
C7 W3 W2 127.7(4) . . ?
C5 W3 W2 66.2(4) . . ?
C6 W3 W2 95.3(5) . . ?
C4 W3 W2 81.8(4) . . ?
C3 W3 W1 155.1(5) . . ?
C7 W3 W1 71.5(4) . . ?
C5 W3 W1 122.2(4) . . ?
C6 W3 W1 89.5(4) . . ?
C4 W3 W1 87.7(5) . . ?
W2 W3 W1 56.871(19) . . ?
C3 W3 H1 165.3(11) . . ?
C7 W3 H1 101.7(7) . . ?
C5 W3 H1 91.0(7) . . ?
C6 W3 H1 73.4(11) . . ?
C4 W3 H1 103.3(11) . . ?
W2 W3 H1 34.1(7) . . ?
W1 W3 H1 33.8(7) . . ?
C24 P1 C18 103.8(7) . . ?
C24 P1 W1 116.3(6) . . ?
C18 P1 W1 117.0(5) . . ?
C24 P1 W2 122.0(5) . . ?
C18 P1 W2 119.8(5) . . ?
W1 P1 W2 76.98(11) . . ?
O1 N1 W1 174.5(12) . . ?
O2 N2 W2 172.3(12) . . ?
O3 C3 W3 175.3(16) . . ?
O4 C4 W3 175.7(16) . . ?
O5 C5 W3 173.2(12) . . ?
O6 C6 W3 177.2(17) . . ?
O7 C7 W3 170.7(14) . . ?
C12 C8 C9 107.3(14) . . ?
C12 C8 W1 71.7(9) . . ?
C9 C8 W1 70.9(9) . . ?
C12 C8 H8 126.3 . . ?
C9 C8 H8 126.3 . . ?
W1 C8 H8 122.8 . . ?
C10 C9 C8 109.3(15) . . ?
C10 C9 W1 76.6(10) . . ?
C8 C9 W1 74.3(9) . . ?
C10 C9 H9 125.4 . . ?
C8 C9 H9 125.4 . . ?
W1 C9 H9 115.8 . . ?
C9 C10 C11 107.9(15) . . ?
C9 C10 W1 69.1(10) . . ?
C11 C10 W1 72.2(9) . . ?
C9 C10 H10 126.0 . . ?
C11 C10 H10 126.0 . . ?
W1 C10 H10 124.3 . . ?
C12 C11 C10 104.9(15) . . ?
C12 C11 W1 69.7(9) . . ?
C10 C11 W1 72.9(9) . . ?
C12 C11 H11 127.5 . . ?
C10 C11 H11 127.5 . . ?
W1 C11 H11 121.7 . . ?
C8 C12 C11 110.2(15) . . ?
C8 C12 W1 74.0(10) . . ?
C11 C12 W1 75.2(9) . . ?
C8 C12 H12 124.9 . . ?
C11 C12 H12 124.9 . . ?
W1 C12 H12 117.7 . . ?
C14 C13 C17 107.1(15) . . ?
C14 C13 W2 68.9(9) . . ?
C17 C13 W2 72.7(9) . . ?
C14 C13 H13 126.4 . . ?
C17 C13 H13 126.4 . . ?
W2 C13 H13 123.6 . . ?
C13 C14 C15 107.1(16) . . ?
C13 C14 W2 76.3(10) . . ?
C15 C14 W2 72.5(9) . . ?
C13 C14 H14 126.4 . . ?
C15 C14 H14 126.4 . . ?
W2 C14 H14 116.9 . . ?
C16 C15 C14 108.0(17) . . ?
C16 C15 W2 75.0(10) . . ?
C14 C15 W2 71.1(10) . . ?
C16 C15 H15 126.0 . . ?
C14 C15 H15 126.0 . . ?
W2 C15 H15 119.7 . . ?
C17 C16 C15 108.6(16) . . ?
C17 C16 W2 74.1(9) . . ?
C15 C16 W2 70.3(10) . . ?
C17 C16 H16 125.7 . . ?
C15 C16 H16 125.7 . . ?
W2 C16 H16 121.6 . . ?
C16 C17 C13 109.1(16) . . ?
C16 C17 W2 72.5(9) . . ?
C13 C17 W2 72.4(9) . . ?
C16 C17 H17 125.5 . . ?
C13 C17 H17 125.5 . . ?
W2 C17 H17 121.3 . . ?
C19 C18 C23 120.1(15) . . ?
C19 C18 P1 118.5(11) . . ?
C23 C18 P1 121.3(11) . . ?
C18 C19 C20 119.8(15) . . ?
C18 C19 H19 120.1 . . ?
C20 C19 H19 120.1 . . ?
C19 C20 C21 119.0(15) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
C22 C21 C20 120.2(16) . . ?
C22 C21 H21 119.9 . . ?
C20 C21 H21 119.9 . . ?
C23 C22 C21 118.9(17) . . ?
C23 C22 H22 120.6 . . ?
C21 C22 H22 120.6 . . ?
C22 C23 C18 121.8(16) . . ?
C22 C23 H23 119.1 . . ?
C18 C23 H23 119.1 . . ?
C29 C24 C25 116.9(15) . . ?
C29 C24 P1 123.0(13) . . ?
C25 C24 P1 120.1(12) . . ?
C26 C25 C24 119.5(15) . . ?
C26 C25 H25 120.2 . . ?
C24 C25 H25 120.2 . . ?
C27 C26 C25 121.1(15) . . ?
C27 C26 H26 119.4 . . ?
C25 C26 H26 119.4 . . ?
C26 C27 C28 119.3(17) . . ?
C26 C27 H27 120.4 . . ?
C28 C27 H27 120.4 . . ?
C29 C28 C27 119.9(19) . . ?
C29 C28 H28 120.0 . . ?
C27 C28 H28 120.0 . . ?
C28 C29 C24 123.1(18) . . ?
C28 C29 H29 118.4 . . ?
C24 C29 H29 118.4 . . ?

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichoromethane/toluene/petroleum ether'
####################################################################### 
# 
# 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_compound6
_database_code_depnum_ccdc_archive 'CCDC 1565769'
_audit_update_record             
;
2017-07-31 deposited with the CCDC.
2017-10-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H15 Co N O5 P W'
_chemical_formula_sum            'C21 H15 Co N O5 P W'
_chemical_formula_weight         635.08

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   8.89520(10)
_cell_length_b                   14.29810(10)
_cell_length_c                   16.4401(2)
_cell_angle_alpha                90
_cell_angle_beta                 93.0650(10)
_cell_angle_gamma                90
_cell_volume                     2087.93(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    153.9(6)
_cell_measurement_reflns_used    7938
_cell_measurement_theta_min      4.0840
_cell_measurement_theta_max      69.6580

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.020
_exptl_crystal_F_000             1216.0
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    17.124
_exptl_absorpt_correction_T_min  0.21219
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      153.9(6)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'ONYX CCD'
_diffrn_measurement_method       CCD
_diffrn_reflns_number            10245
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_av_R_equivalents  0.0385
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         4.100
_diffrn_reflns_theta_max         69.615
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             3854
_reflns_number_gt                3700
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0561P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3854
_refine_ls_number_parameters     271
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0324
_refine_ls_wR_factor_ref         0.0838
_refine_ls_wR_factor_gt          0.0827
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         1.691
_refine_diff_density_min         -1.642
_refine_diff_density_rms         0.169

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.44147(2) 0.29473(2) 0.27233(2) 0.01534(10) Uani 1 1 d . . . . .
Co1 Co 0.68307(7) 0.31683(5) 0.16572(4) 0.01762(15) Uani 1 1 d . . . . .
P1 P 0.70523(10) 0.32195(7) 0.29779(5) 0.01432(19) Uani 1 1 d . . . . .
O1 O 0.3256(4) 0.3217(3) 0.08950(18) 0.0476(10) Uani 1 1 d . . . . .
O2 O 0.3267(3) 0.4842(2) 0.3149(2) 0.0369(7) Uani 1 1 d . . . . .
O3 O 0.6120(4) 0.1553(3) 0.0617(2) 0.0536(10) Uani 1 1 d . . . . .
O4 O 0.6325(4) 0.4845(3) 0.0649(2) 0.0449(8) Uani 1 1 d . . . . .
O5 O 1.0085(4) 0.3066(3) 0.1687(2) 0.0474(10) Uani 1 1 d . . . . .
C1 C 0.3816(5) 0.3133(4) 0.1538(3) 0.0300(10) Uani 1 1 d . . . . .
N2 N 0.3812(3) 0.4115(2) 0.29487(19) 0.0220(7) Uani 1 1 d . . . . .
C3 C 0.6370(5) 0.2173(3) 0.1035(3) 0.0274(9) Uani 1 1 d . . . . .
C4 C 0.6447(4) 0.4225(3) 0.1081(2) 0.0271(9) Uani 1 1 d . . . . .
C5 C 0.8791(5) 0.3109(4) 0.1672(3) 0.0304(10) Uani 1 1 d . . . . .
C6 C 0.2354(5) 0.2146(3) 0.3168(3) 0.0322(10) Uani 1 1 d . . . . .
H6 H 0.1402 0.2414 0.3112 0.039 Uiso 1 1 calc R U . . .
C7 C 0.3393(5) 0.2250(3) 0.3842(3) 0.0280(9) Uani 1 1 d . . . . .
H7 H 0.3251 0.2598 0.4309 0.034 Uiso 1 1 calc R U . . .
C8 C 0.4685(5) 0.1727(4) 0.3676(3) 0.0367(11) Uani 1 1 d . . . . .
H8 H 0.5545 0.1669 0.4020 0.044 Uiso 1 1 calc R U . . .
C9 C 0.4460(6) 0.1313(4) 0.2915(4) 0.0446(13) Uani 1 1 d . . . . .
H9 H 0.5145 0.0936 0.2661 0.053 Uiso 1 1 calc R U . . .
C10 C 0.3017(6) 0.1565(4) 0.2597(3) 0.0406(12) Uani 1 1 d . . . . .
H10 H 0.2578 0.1379 0.2097 0.049 Uiso 1 1 calc R U . . .
C11 C 0.8201(4) 0.2292(3) 0.3459(2) 0.0179(7) Uani 1 1 d . . . . .
C12 C 0.8872(4) 0.2388(3) 0.4242(2) 0.0207(7) Uani 1 1 d . . . . .
H12 H 0.8748 0.2937 0.4534 0.025 Uiso 1 1 calc R U . . .
C13 C 0.9729(4) 0.1657(3) 0.4584(2) 0.0287(9) Uani 1 1 d . . . . .
H13 H 1.0199 0.1730 0.5099 0.034 Uiso 1 1 calc R U . . .
C14 C 0.9891(5) 0.0835(4) 0.4173(3) 0.0346(10) Uani 1 1 d . . . . .
H14 H 1.0466 0.0353 0.4408 0.041 Uiso 1 1 calc R U . . .
C15 C 0.9190(5) 0.0723(3) 0.3401(3) 0.0323(9) Uani 1 1 d . . . . .
H15 H 0.9278 0.0160 0.3124 0.039 Uiso 1 1 calc R U . . .
C16 C 0.8369(4) 0.1445(3) 0.3049(2) 0.0254(8) Uani 1 1 d . . . . .
H16 H 0.7918 0.1369 0.2530 0.031 Uiso 1 1 calc R U . . .
C17 C 0.7722(4) 0.4263(3) 0.3524(2) 0.0171(7) Uani 1 1 d . . . . .
C18 C 0.6818(4) 0.4732(3) 0.4043(2) 0.0231(8) Uani 1 1 d . . . . .
H18 H 0.5842 0.4525 0.4111 0.028 Uiso 1 1 calc R U . . .
C19 C 0.7360(5) 0.5518(3) 0.4467(2) 0.0311(9) Uani 1 1 d . . . . .
H19 H 0.6740 0.5835 0.4812 0.037 Uiso 1 1 calc R U . . .
C20 C 0.8807(5) 0.5827(3) 0.4378(3) 0.0322(10) Uani 1 1 d . . . . .
H20 H 0.9161 0.6353 0.4660 0.039 Uiso 1 1 calc R U . . .
C21 C 0.9728(5) 0.5356(3) 0.3873(3) 0.0289(9) Uani 1 1 d . . . . .
H21 H 1.0707 0.5564 0.3814 0.035 Uiso 1 1 calc R U . . .
C22 C 0.9204(4) 0.4574(3) 0.3450(2) 0.0230(8) Uani 1 1 d . . . . .
H22 H 0.9837 0.4253 0.3115 0.028 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 N2 1.798(3) . ?
W1 C1 2.010(4) . ?
W1 C6 2.313(4) . ?
W1 C7 2.319(4) . ?
W1 C10 2.339(4) . ?
W1 C8 2.349(5) . ?
W1 C9 2.358(5) . ?
W1 P1 2.3930(9) . ?
W1 Co1 2.8623(6) . ?
Co1 C5 1.744(4) . ?
Co1 C3 1.787(4) . ?
Co1 C4 1.807(5) . ?
Co1 P1 2.1708(10) . ?
P1 C17 1.825(4) . ?
P1 C11 1.828(4) . ?
O1 C1 1.150(5) . ?
O2 N2 1.201(5) . ?
O3 C3 1.136(6) . ?
O4 C4 1.136(5) . ?
O5 C5 1.152(5) . ?
C6 C10 1.407(7) . ?
C6 C7 1.412(7) . ?
C6 H6 0.9300 . ?
C7 C8 1.409(7) . ?
C7 H7 0.9300 . ?
C8 C9 1.388(8) . ?
C8 H8 0.9300 . ?
C9 C10 1.407(8) . ?
C9 H9 0.9300 . ?
C10 H10 0.9300 . ?
C11 C12 1.397(5) . ?
C11 C16 1.398(6) . ?
C12 C13 1.393(6) . ?
C12 H12 0.9300 . ?
C13 C14 1.367(7) . ?
C13 H13 0.9300 . ?
C14 C15 1.393(7) . ?
C14 H14 0.9300 . ?
C15 C16 1.375(6) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C18 1.378(5) . ?
C17 C22 1.403(5) . ?
C18 C19 1.394(6) . ?
C18 H18 0.9300 . ?
C19 C20 1.376(6) . ?
C19 H19 0.9300 . ?
C20 C21 1.374(6) . ?
C20 H20 0.9300 . ?
C21 C22 1.385(6) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N2 W1 C1 90.61(18) . . ?
N2 W1 C6 98.32(16) . . ?
C1 W1 C6 101.46(17) . . ?
N2 W1 C7 95.87(15) . . ?
C1 W1 C7 136.94(17) . . ?
C6 W1 C7 35.48(16) . . ?
N2 W1 C10 129.81(17) . . ?
C1 W1 C10 85.07(18) . . ?
C6 W1 C10 35.20(17) . . ?
C7 W1 C10 58.51(16) . . ?
N2 W1 C8 124.98(17) . . ?
C1 W1 C8 139.2(2) . . ?
C6 W1 C8 58.38(16) . . ?
C7 W1 C8 35.13(17) . . ?
C10 W1 C8 57.72(18) . . ?
N2 W1 C9 153.59(14) . . ?
C1 W1 C9 105.2(2) . . ?
C6 W1 C9 58.34(16) . . ?
C7 W1 C9 58.14(17) . . ?
C10 W1 C9 34.86(19) . . ?
C8 W1 C9 34.3(2) . . ?
N2 W1 P1 96.51(10) . . ?
C1 W1 P1 110.76(12) . . ?
C6 W1 P1 144.23(12) . . ?
C7 W1 P1 110.69(11) . . ?
C10 W1 P1 131.64(14) . . ?
C8 W1 P1 86.54(11) . . ?
C9 W1 P1 97.35(13) . . ?
N2 W1 Co1 105.41(10) . . ?
C1 W1 Co1 63.92(12) . . ?
C6 W1 Co1 151.87(13) . . ?
C7 W1 Co1 150.64(11) . . ?
C10 W1 Co1 116.87(12) . . ?
C8 W1 Co1 115.91(12) . . ?
C9 W1 Co1 100.56(11) . . ?
P1 W1 Co1 47.77(2) . . ?
C5 Co1 C3 99.7(2) . . ?
C5 Co1 C4 102.1(2) . . ?
C3 Co1 C4 109.6(2) . . ?
C5 Co1 P1 87.16(14) . . ?
C3 Co1 P1 127.22(15) . . ?
C4 Co1 P1 120.05(13) . . ?
C5 Co1 W1 140.24(14) . . ?
C3 Co1 W1 96.06(14) . . ?
C4 Co1 W1 106.64(13) . . ?
P1 Co1 W1 54.71(3) . . ?
C17 P1 C11 102.71(17) . . ?
C17 P1 Co1 121.98(12) . . ?
C11 P1 Co1 115.27(12) . . ?
C17 P1 W1 120.67(12) . . ?
C11 P1 W1 118.54(12) . . ?
Co1 P1 W1 77.52(3) . . ?
O1 C1 W1 169.6(4) . . ?
O2 N2 W1 171.8(3) . . ?
O3 C3 Co1 177.1(4) . . ?
O4 C4 Co1 171.3(4) . . ?
O5 C5 Co1 179.6(4) . . ?
C10 C6 C7 107.7(4) . . ?
C10 C6 W1 73.4(2) . . ?
C7 C6 W1 72.5(2) . . ?
C10 C6 H6 126.1 . . ?
C7 C6 H6 126.1 . . ?
W1 C6 H6 119.8 . . ?
C8 C7 C6 107.4(4) . . ?
C8 C7 W1 73.6(2) . . ?
C6 C7 W1 72.0(2) . . ?
C8 C7 H7 126.3 . . ?
C6 C7 H7 126.3 . . ?
W1 C7 H7 120.0 . . ?
C9 C8 C7 108.7(4) . . ?
C9 C8 W1 73.2(3) . . ?
C7 C8 W1 71.3(2) . . ?
C9 C8 H8 125.7 . . ?
C7 C8 H8 125.7 . . ?
W1 C8 H8 121.5 . . ?
C8 C9 C10 108.1(4) . . ?
C8 C9 W1 72.5(3) . . ?
C10 C9 W1 71.8(3) . . ?
C8 C9 H9 126.0 . . ?
C10 C9 H9 126.0 . . ?
W1 C9 H9 121.5 . . ?
C9 C10 C6 108.1(4) . . ?
C9 C10 W1 73.3(3) . . ?
C6 C10 W1 71.4(3) . . ?
C9 C10 H10 126.0 . . ?
C6 C10 H10 126.0 . . ?
W1 C10 H10 121.1 . . ?
C12 C11 C16 118.6(4) . . ?
C12 C11 P1 121.9(3) . . ?
C16 C11 P1 119.4(3) . . ?
C13 C12 C11 119.7(4) . . ?
C13 C12 H12 120.1 . . ?
C11 C12 H12 120.1 . . ?
C14 C13 C12 121.0(4) . . ?
C14 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
C13 C14 C15 119.7(4) . . ?
C13 C14 H14 120.2 . . ?
C15 C14 H14 120.2 . . ?
C16 C15 C14 120.0(4) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?
C15 C16 C11 121.0(4) . . ?
C15 C16 H16 119.5 . . ?
C11 C16 H16 119.5 . . ?
C18 C17 C22 118.8(4) . . ?
C18 C17 P1 121.2(3) . . ?
C22 C17 P1 120.0(3) . . ?
C17 C18 C19 120.3(4) . . ?
C17 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C20 C19 C18 120.4(4) . . ?
C20 C19 H19 119.8 . . ?
C18 C19 H19 119.8 . . ?
C21 C20 C19 119.9(4) . . ?
C21 C20 H20 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C21 C22 120.2(4) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C21 C22 C17 120.4(4) . . ?
C21 C22 H22 119.8 . . ?
C17 C22 H22 119.8 . . ?

_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: toluene/petroleum ether'
####################################################################### 
# 
# 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_compound7
_database_code_depnum_ccdc_archive 'CCDC 1565770'
_audit_update_record             
;
2017-07-31 deposited with the CCDC.
2017-10-17 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2016
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C26 H20 Co N2 O6 P W2'
_chemical_formula_sum            'C26 H20 Co N2 O6 P W2'
_chemical_formula_weight         914.04

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co -2.3653 3.6143 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -5.4734 5.5774 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   9.2375(4)
_cell_length_b                   9.7923(4)
_cell_length_c                   15.4405(6)
_cell_angle_alpha                72.621(4)
_cell_angle_beta                 88.180(3)
_cell_angle_gamma                83.018(3)
_cell_volume                     1323.03(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    152(2)
_cell_measurement_reflns_used    14033
_cell_measurement_theta_min      4.7560
_cell_measurement_theta_max      69.5530

_exptl_crystal_description       plate
_exptl_crystal_colour            red
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    2.294
_exptl_crystal_F_000             856
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    21.526
_exptl_absorpt_correction_T_min  0.01370
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      152(2)
_diffrn_radiation_wavelength     1.54184
_diffrn_radiation_source         'Nova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_probe          x-ray
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'ONYX CCD'
_diffrn_measurement_method       CCD
_diffrn_reflns_number            18070
_diffrn_reflns_av_unetI/netI     0.0574
_diffrn_reflns_av_R_equivalents  0.0959
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         2.999
_diffrn_reflns_theta_max         69.694
_diffrn_reflns_theta_full        67.684
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4907
_reflns_number_gt                4554
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_cell_refinement       
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_data_reduction        
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.31.7 (release 18-10-2006 CrysAlis171 .NET)
(compiled Oct 18 2006,16:28:17)
;
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_molecular_graphics    'Ortep for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

_refine_special_details          
;
 ?
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1041P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4907
_refine_ls_number_parameters     343
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0553
_refine_ls_wR_factor_ref         0.1475
_refine_ls_wR_factor_gt          0.1417
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_restrained_S_all      1.110
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_diff_density_max         2.058
_refine_diff_density_min         -5.185
_refine_diff_density_rms         0.435

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W -0.23165(3) 0.73825(3) 0.35265(2) 0.01532(15) Uani 1 1 d . . . . .
W2 W -0.07741(3) 0.98831(3) 0.21671(2) 0.01777(15) Uani 1 1 d . . . . .
Co1 Co -0.31771(14) 1.01319(12) 0.33150(8) 0.0220(3) Uani 1 1 d . . . . .
P1 P -0.10164(19) 0.74172(17) 0.21661(11) 0.0166(4) Uani 1 1 d . . . . .
N1 N -0.0656(7) 0.6910(6) 0.4171(4) 0.0215(13) Uani 1 1 d . . . . .
N2 N -0.1657(7) 1.0626(7) 0.1085(4) 0.0278(14) Uani 1 1 d . . . . .
O1 O 0.0382(7) 0.6526(6) 0.4675(4) 0.0357(13) Uani 1 1 d . . . . .
O2 O -0.2131(8) 1.1207(8) 0.0327(4) 0.0513(18) Uani 1 1 d . . . . .
O3 O -0.1505(7) 0.9005(6) 0.4992(4) 0.0389(14) Uani 1 1 d . . . . .
O4 O -0.2290(9) 1.2860(6) 0.2326(5) 0.0524(19) Uani 1 1 d . . . . .
O5 O -0.5352(7) 1.0259(7) 0.1941(5) 0.0456(16) Uani 1 1 d . . . . .
O6 O -0.4798(10) 1.1875(8) 0.4324(5) 0.064(2) Uani 1 1 d . . . . .
C3 C -0.2086(9) 0.9118(8) 0.4311(5) 0.0256(16) Uani 1 1 d . . . . .
C4 C -0.2216(9) 1.1591(8) 0.2566(6) 0.0314(18) Uani 1 1 d . . . . .
C5 C -0.4517(9) 1.0156(9) 0.2495(6) 0.0323(18) Uani 1 1 d . . . . .
C6 C -0.4169(11) 1.1209(9) 0.3916(6) 0.035(2) Uani 1 1 d . . . . .
C7 C -0.3850(9) 0.6044(9) 0.4562(5) 0.0274(18) Uani 1 1 d . . . . .
H7 H -0.3761 0.5998 0.5168 0.033 Uiso 1 1 calc R U . . .
C8 C -0.3066(9) 0.5102(8) 0.4122(6) 0.0268(17) Uani 1 1 d . . . . .
H8 H -0.2394 0.4314 0.4396 0.032 Uiso 1 1 calc R U . . .
C9 C -0.3479(9) 0.5561(8) 0.3205(6) 0.0274(17) Uani 1 1 d . . . . .
H9 H -0.3111 0.5144 0.2763 0.033 Uiso 1 1 calc R U . . .
C10 C -0.4566(8) 0.6788(8) 0.3064(5) 0.0225(15) Uani 1 1 d . . . . .
H10 H -0.5028 0.7298 0.2517 0.027 Uiso 1 1 calc R U . . .
C11 C -0.4811(9) 0.7085(9) 0.3899(6) 0.0298(19) Uani 1 1 d . . . . .
H11 H -0.5470 0.7815 0.4004 0.036 Uiso 1 1 calc R U . . .
C12 C 0.1638(9) 0.8951(9) 0.2638(6) 0.0335(19) Uani 1 1 d . . . . .
H12 H 0.1939 0.7966 0.2834 0.040 Uiso 1 1 calc R U . . .
C13 C 0.1141(10) 0.9778(11) 0.3203(6) 0.040(2) Uani 1 1 d . . . . .
H13 H 0.1041 0.9447 0.3830 0.048 Uiso 1 1 calc R U . . .
C14 C 0.0814(11) 1.1212(12) 0.2649(11) 0.064(4) Uani 1 1 d . . . . .
H14 H 0.0455 1.1997 0.2846 0.076 Uiso 1 1 calc R U . . .
C15 C 0.1133(12) 1.1242(12) 0.1737(10) 0.068(4) Uani 1 1 d . . . . .
H15 H 0.1038 1.2055 0.1233 0.082 Uiso 1 1 calc R U . . .
C16 C 0.1622(10) 0.9815(12) 0.1730(8) 0.049(3) Uani 1 1 d . . . . .
H16 H 0.1881 0.9512 0.1225 0.058 Uiso 1 1 calc R U . . .
C17 C -0.2012(8) 0.7142(7) 0.1233(5) 0.0215(15) Uani 1 1 d . . . . .
C18 C -0.3251(9) 0.8079(8) 0.0875(5) 0.0278(16) Uani 1 1 d . . . . .
H18 H -0.3514 0.8878 0.1078 0.033 Uiso 1 1 calc R U . . .
C19 C -0.4102(10) 0.7845(10) 0.0220(5) 0.0315(19) Uani 1 1 d . . . . .
H19 H -0.4915 0.8490 -0.0022 0.038 Uiso 1 1 calc R U . . .
C20 C -0.3725(10) 0.6641(9) -0.0068(6) 0.0343(19) Uani 1 1 d . . . . .
H20 H -0.4296 0.6467 -0.0501 0.041 Uiso 1 1 calc R U . . .
C21 C -0.2495(11) 0.5687(10) 0.0285(6) 0.042(2) Uani 1 1 d . . . . .
H21 H -0.2240 0.4883 0.0086 0.050 Uiso 1 1 calc R U . . .
C22 C -0.1649(9) 0.5943(8) 0.0938(6) 0.0292(17) Uani 1 1 d . . . . .
H22 H -0.0832 0.5301 0.1179 0.035 Uiso 1 1 calc R U . . .
C23 C 0.0650(8) 0.6164(7) 0.2261(5) 0.0196(14) Uani 1 1 d . . . . .
C24 C 0.0939(8) 0.4961(7) 0.3039(5) 0.0223(15) Uani 1 1 d . . . . .
H24 H 0.0256 0.4770 0.3502 0.027 Uiso 1 1 calc R U . . .
C25 C 0.2235(9) 0.4070(8) 0.3110(6) 0.0292(17) Uani 1 1 d . . . . .
H25 H 0.2420 0.3278 0.3621 0.035 Uiso 1 1 calc R U . . .
C26 C 0.3260(9) 0.4343(8) 0.2428(6) 0.0301(18) Uani 1 1 d . . . . .
H26 H 0.4136 0.3743 0.2483 0.036 Uiso 1 1 calc R U . . .
C27 C 0.2977(9) 0.5517(8) 0.1660(6) 0.0303(17) Uani 1 1 d . . . . .
H27 H 0.3670 0.5707 0.1203 0.036 Uiso 1 1 calc R U . . .
C28 C 0.1671(9) 0.6407(8) 0.1570(5) 0.0262(16) Uani 1 1 d . . . . .
H28 H 0.1477 0.7170 0.1043 0.031 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 N1 1.791(6) . ?
W1 C7 2.310(7) . ?
W1 C8 2.328(7) . ?
W1 C9 2.368(7) . ?
W1 P1 2.3796(17) . ?
W1 C11 2.389(8) . ?
W1 C3 2.395(7) . ?
W1 C10 2.409(7) . ?
W1 Co1 2.6378(11) . ?
W1 W2 3.1654(4) . ?
W2 N2 1.790(6) . ?
W2 C4 2.230(7) . ?
W2 C16 2.292(10) . ?
W2 C15 2.299(9) . ?
W2 C14 2.348(9) . ?
W2 C12 2.354(8) . ?
W2 C13 2.395(8) . ?
W2 P1 2.4524(16) . ?
W2 Co1 2.8293(12) . ?
Co1 C6 1.763(8) . ?
Co1 C5 1.791(9) . ?
Co1 C3 1.820(8) . ?
Co1 C4 1.850(8) . ?
P1 C23 1.829(7) . ?
P1 C17 1.836(7) . ?
N1 O1 1.204(8) . ?
N2 O2 1.207(9) . ?
O3 C3 1.165(9) . ?
O4 C4 1.181(10) . ?
O5 C5 1.145(10) . ?
O6 C6 1.135(11) . ?
C7 C8 1.420(12) . ?
C7 C11 1.446(13) . ?
C7 H7 0.9300 . ?
C8 C9 1.402(12) . ?
C8 H8 0.9300 . ?
C9 C10 1.436(11) . ?
C9 H9 0.9300 . ?
C10 C11 1.410(11) . ?
C10 H10 0.9300 . ?
C11 H11 0.9300 . ?
C12 C13 1.390(12) . ?
C12 C16 1.404(14) . ?
C12 H12 0.9300 . ?
C13 C14 1.410(16) . ?
C13 H13 0.9300 . ?
C14 C15 1.42(2) . ?
C14 H14 0.9300 . ?
C15 C16 1.418(16) . ?
C15 H15 0.9300 . ?
C16 H16 0.9300 . ?
C17 C22 1.383(10) . ?
C17 C18 1.393(11) . ?
C18 C19 1.387(10) . ?
C18 H18 0.9300 . ?
C19 C20 1.384(12) . ?
C19 H19 0.9300 . ?
C20 C21 1.392(13) . ?
C20 H20 0.9300 . ?
C21 C22 1.393(11) . ?
C21 H21 0.9300 . ?
C22 H22 0.9300 . ?
C23 C28 1.387(10) . ?
C23 C24 1.414(10) . ?
C24 C25 1.380(11) . ?
C24 H24 0.9300 . ?
C25 C26 1.381(12) . ?
C25 H25 0.9300 . ?
C26 C27 1.389(12) . ?
C26 H26 0.9300 . ?
C27 C28 1.385(11) . ?
C27 H27 0.9300 . ?
C28 H28 0.9300 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 W1 C7 100.0(3) . . ?
N1 W1 C8 93.6(3) . . ?
C7 W1 C8 35.6(3) . . ?
N1 W1 C9 119.8(3) . . ?
C7 W1 C9 58.6(3) . . ?
C8 W1 C9 34.7(3) . . ?
N1 W1 P1 91.2(2) . . ?
C7 W1 P1 141.6(2) . . ?
C8 W1 P1 107.6(2) . . ?
C9 W1 P1 83.9(2) . . ?
N1 W1 C11 133.8(3) . . ?
C7 W1 C11 35.8(3) . . ?
C8 W1 C11 58.8(3) . . ?
C9 W1 C11 58.0(3) . . ?
P1 W1 C11 130.3(2) . . ?
N1 W1 C3 70.2(3) . . ?
C7 W1 C3 96.5(3) . . ?
C8 W1 C3 127.4(3) . . ?
C9 W1 C3 153.4(3) . . ?
P1 W1 C3 121.82(18) . . ?
C11 W1 C3 96.7(3) . . ?
N1 W1 C10 151.6(3) . . ?
C7 W1 C10 58.3(3) . . ?
C8 W1 C10 58.1(3) . . ?
C9 W1 C10 35.0(3) . . ?
P1 W1 C10 96.41(18) . . ?
C11 W1 C10 34.2(3) . . ?
C3 W1 C10 126.1(3) . . ?
N1 W1 Co1 107.73(18) . . ?
C7 W1 Co1 107.9(2) . . ?
C8 W1 Co1 141.9(2) . . ?
C9 W1 Co1 131.8(2) . . ?
P1 W1 Co1 103.26(5) . . ?
C11 W1 Co1 84.2(2) . . ?
C3 W1 Co1 42.05(19) . . ?
C10 W1 Co1 97.08(18) . . ?
N1 W1 W2 87.0(2) . . ?
C7 W1 W2 165.4(2) . . ?
C8 W1 W2 157.7(2) . . ?
C9 W1 W2 128.6(2) . . ?
P1 W1 W2 50.08(4) . . ?
C11 W1 W2 133.0(2) . . ?
C3 W1 W2 73.61(18) . . ?
C10 W1 W2 118.67(18) . . ?
Co1 W1 W2 57.50(3) . . ?
N2 W2 C4 85.1(3) . . ?
N2 W2 C16 100.4(4) . . ?
C4 W2 C16 130.1(4) . . ?
N2 W2 C15 93.1(4) . . ?
C4 W2 C15 94.6(4) . . ?
C16 W2 C15 36.0(4) . . ?
N2 W2 C14 119.7(4) . . ?
C4 W2 C14 74.8(4) . . ?
C16 W2 C14 59.4(4) . . ?
C15 W2 C14 35.6(5) . . ?
N2 W2 C12 134.1(3) . . ?
C4 W2 C12 128.1(3) . . ?
C16 W2 C12 35.1(4) . . ?
C15 W2 C12 58.1(4) . . ?
C14 W2 C12 57.4(3) . . ?
N2 W2 C13 151.3(3) . . ?
C4 W2 C13 94.5(3) . . ?
C16 W2 C13 58.5(3) . . ?
C15 W2 C13 58.3(4) . . ?
C14 W2 C13 34.6(4) . . ?
C12 W2 C13 34.0(3) . . ?
N2 W2 P1 91.7(2) . . ?
C4 W2 P1 134.7(2) . . ?
C16 W2 P1 95.0(3) . . ?
C15 W2 P1 130.7(4) . . ?
C14 W2 P1 141.1(3) . . ?
C12 W2 P1 84.59(19) . . ?
C13 W2 P1 108.2(2) . . ?
N2 W2 Co1 99.8(2) . . ?
C4 W2 Co1 40.8(2) . . ?
C16 W2 Co1 156.6(3) . . ?
C15 W2 Co1 131.0(4) . . ?
C14 W2 Co1 100.0(3) . . ?
C12 W2 Co1 126.1(2) . . ?
C13 W2 Co1 98.4(2) . . ?
P1 W2 Co1 96.12(5) . . ?
N2 W2 W1 114.1(2) . . ?
C4 W2 W1 92.6(2) . . ?
C16 W2 W1 127.6(3) . . ?
C15 W2 W1 152.4(3) . . ?
C14 W2 W1 122.9(4) . . ?
C12 W2 W1 97.0(2) . . ?
C13 W2 W1 94.6(2) . . ?
P1 W2 W1 48.08(4) . . ?
Co1 W2 W1 51.84(2) . . ?
C6 Co1 C5 100.4(4) . . ?
C6 Co1 C3 91.9(4) . . ?
C5 Co1 C3 148.5(4) . . ?
C6 Co1 C4 95.9(4) . . ?
C5 Co1 C4 96.1(4) . . ?
C3 Co1 C4 111.4(4) . . ?
C6 Co1 W1 138.7(3) . . ?
C5 Co1 W1 91.0(3) . . ?
C3 Co1 W1 61.8(2) . . ?
C4 Co1 W1 122.5(2) . . ?
C6 Co1 W2 146.0(3) . . ?
C5 Co1 W2 94.6(3) . . ?
C3 Co1 W2 90.9(2) . . ?
C4 Co1 W2 51.9(2) . . ?
W1 Co1 W2 70.66(3) . . ?
C23 P1 C17 103.2(3) . . ?
C23 P1 W1 117.4(2) . . ?
C17 P1 W1 117.7(2) . . ?
C23 P1 W2 117.8(2) . . ?
C17 P1 W2 119.0(2) . . ?
W1 P1 W2 81.84(5) . . ?
O1 N1 W1 173.7(6) . . ?
O2 N2 W2 173.2(6) . . ?
O3 C3 Co1 152.8(6) . . ?
O3 C3 W1 131.0(6) . . ?
Co1 C3 W1 76.1(2) . . ?
O4 C4 Co1 139.9(7) . . ?
O4 C4 W2 132.7(7) . . ?
Co1 C4 W2 87.3(3) . . ?
O5 C5 Co1 175.6(8) . . ?
O6 C6 Co1 178.2(8) . . ?
C8 C7 C11 107.8(7) . . ?
C8 C7 W1 72.9(4) . . ?
C11 C7 W1 75.1(5) . . ?
C8 C7 H7 126.1 . . ?
C11 C7 H7 126.1 . . ?
W1 C7 H7 118.0 . . ?
C9 C8 C7 108.4(7) . . ?
C9 C8 W1 74.2(4) . . ?
C7 C8 W1 71.5(4) . . ?
C9 C8 H8 125.8 . . ?
C7 C8 H8 125.8 . . ?
W1 C8 H8 120.3 . . ?
C8 C9 C10 108.3(7) . . ?
C8 C9 W1 71.1(4) . . ?
C10 C9 W1 74.1(4) . . ?
C8 C9 H9 125.9 . . ?
C10 C9 H9 125.9 . . ?
W1 C9 H9 120.7 . . ?
C11 C10 C9 108.2(7) . . ?
C11 C10 W1 72.1(5) . . ?
C9 C10 W1 71.0(4) . . ?
C11 C10 H10 125.9 . . ?
C9 C10 H10 125.9 . . ?
W1 C10 H10 122.7 . . ?
C10 C11 C7 107.3(7) . . ?
C10 C11 W1 73.7(5) . . ?
C7 C11 W1 69.1(5) . . ?
C10 C11 H11 126.3 . . ?
C7 C11 H11 126.3 . . ?
W1 C11 H11 122.5 . . ?
C13 C12 C16 110.3(8) . . ?
C13 C12 W2 74.6(5) . . ?
C16 C12 W2 70.0(5) . . ?
C13 C12 H12 124.8 . . ?
C16 C12 H12 124.8 . . ?
W2 C12 H12 122.1 . . ?
C12 C13 C14 107.4(9) . . ?
C12 C13 W2 71.4(5) . . ?
C14 C13 W2 70.9(5) . . ?
C12 C13 H13 126.3 . . ?
C14 C13 H13 126.3 . . ?
W2 C13 H13 123.1 . . ?
C13 C14 C15 107.8(9) . . ?
C13 C14 W2 74.5(5) . . ?
C15 C14 W2 70.3(6) . . ?
C13 C14 H14 126.1 . . ?
C15 C14 H14 126.1 . . ?
W2 C14 H14 120.8 . . ?
C16 C15 C14 108.0(10) . . ?
C16 C15 W2 71.8(5) . . ?
C14 C15 W2 74.1(6) . . ?
C16 C15 H15 126.0 . . ?
C14 C15 H15 126.0 . . ?
W2 C15 H15 120.0 . . ?
C12 C16 C15 106.4(10) . . ?
C12 C16 W2 74.8(5) . . ?
C15 C16 W2 72.3(6) . . ?
C12 C16 H16 126.8 . . ?
C15 C16 H16 126.8 . . ?
W2 C16 H16 118.3 . . ?
C22 C17 C18 118.8(7) . . ?
C22 C17 P1 121.4(6) . . ?
C18 C17 P1 119.4(5) . . ?
C19 C18 C17 121.3(7) . . ?
C19 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C20 C19 C18 119.2(8) . . ?
C20 C19 H19 120.4 . . ?
C18 C19 H19 120.4 . . ?
C19 C20 C21 120.3(7) . . ?
C19 C20 H20 119.8 . . ?
C21 C20 H20 119.8 . . ?
C20 C21 C22 119.7(8) . . ?
C20 C21 H21 120.1 . . ?
C22 C21 H21 120.1 . . ?
C17 C22 C21 120.6(8) . . ?
C17 C22 H22 119.7 . . ?
C21 C22 H22 119.7 . . ?
C28 C23 C24 119.0(7) . . ?
C28 C23 P1 119.8(6) . . ?
C24 C23 P1 121.2(5) . . ?
C25 C24 C23 119.9(7) . . ?
C25 C24 H24 120.0 . . ?
C23 C24 H24 120.0 . . ?
C24 C25 C26 120.7(7) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
C25 C26 C27 119.6(7) . . ?
C25 C26 H26 120.2 . . ?
C27 C26 H26 120.2 . . ?
C28 C27 C26 120.6(8) . . ?
C28 C27 H27 119.7 . . ?
C26 C27 H27 119.7 . . ?
C27 C28 C23 120.2(8) . . ?
C27 C28 H28 119.9 . . ?
C23 C28 H28 119.9 . . ?




_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: dichloromethane/petroleum ether'
