# 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_3664
_database_code_depnum_ccdc_archive 'CCDC 1419690'
_audit_update_record             
;
2015-08-19 deposited with the CCDC.
2015-09-09 downloaded from the CCDC.
;
_audit_creation_date             2014-08-29
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C35 H23 N2 O6 P W'
_chemical_formula_sum            'C35 H23 N2 O6 P W'
_chemical_formula_weight         782.37
_chemical_melting_point          ?
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 0.0000 0.0000 '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 0.0060 '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'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   8.8558(2)
_cell_length_b                   19.9290(4)
_cell_length_c                   19.9303(4)
_cell_angle_alpha                61.0439(8)
_cell_angle_beta                 87.8491(8)
_cell_angle_gamma                84.3858(11)
_cell_volume                     3062.77(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    123
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_shelx_estimated_absorpt_T_max   0.860
_shelx_estimated_absorpt_T_min   0.576
_exptl_absorpt_coefficient_mu    3.874
_exptl_absorpt_correction_T_max  0.8377
_exptl_absorpt_correction_T_min  0.6474
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear red'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1177
_diffrn_reflns_av_unetI/netI     0.0959
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            103405
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         2.054
_diffrn_ambient_temperature      123.15
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'fine slicing ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9551
_reflns_number_total             14790
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         2.000
_refine_diff_density_min         -1.867
_refine_diff_density_rms         0.197
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.934
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         14790
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0793
_refine_ls_R_factor_gt           0.0385
_refine_ls_restrained_S_all      0.934
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0336P)²]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0771
_refine_ls_wR_factor_ref         0.0865
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C9(H9), C10(H10), C11(H11), C14(H14),
 C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21), C22(H22), C23(H23),
  C24(H24), C26(H26), C27(H27), C28(H28), C29(H29), C30(H30), C4'(H4'),
 C5'(H5'), C6'(H6'), C7'(H7'), C8'(H8'), C9'(H9'), C10'(H10'), C11'(H11'),
 C14'(H14'), C15'(H15'), C16'(H16'), C17'(H17'), C18'(H18'), C20'(H20'),
 C21'(H21'), C22'(H22'), C23'(H23'), C24'(H24'), C26'(H26'), C27'(H27'),
 C28'(H28'), C29'(H29'), C30'(H30')
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   ?
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 0.27595(2) 0.36908(2) 0.02410(2) 0.02157(6) Uani 1 1 d . . . . .
P1 P 0.40203(14) 0.30356(7) -0.04450(8) 0.0201(3) Uani 1 1 d . . . . .
O1 O 0.5431(4) 0.35157(19) -0.09333(19) 0.0218(8) Uani 1 1 d . . . . .
O2 O 0.1228(5) 0.4756(2) 0.0891(3) 0.0442(11) Uani 1 1 d . . . . .
O3 O 0.6023(4) 0.4181(2) 0.0363(2) 0.0369(10) Uani 1 1 d . . . . .
O4 O 0.2343(5) 0.5181(2) -0.1405(2) 0.0428(11) Uani 1 1 d . . . . .
O5 O -0.0539(4) 0.3299(2) 0.0047(3) 0.0440(11) Uani 1 1 d . . . . .
O6 O 0.3113(5) 0.2277(2) 0.1943(2) 0.0424(11) Uani 1 1 d . . . . .
N1 N 0.3155(4) 0.3193(2) -0.1269(2) 0.0209(9) Uani 1 1 d . . . . .
N2 N 0.6662(5) 0.4305(2) -0.2912(3) 0.0305(11) Uani 1 1 d . . . . .
C1 C 0.5364(6) 0.3752(3) -0.1725(3) 0.0230(12) Uani 1 1 d . . . . .
C2 C 0.4078(6) 0.3574(3) -0.1919(3) 0.0228(12) Uani 1 1 d . . . . .
C3 C 0.6658(6) 0.4123(3) -0.2163(3) 0.0252(12) Uani 1 1 d . . . . .
C4 C 0.7829(6) 0.4274(3) -0.1822(3) 0.0267(12) Uani 1 1 d . . . . .
H4 H 0.7791 0.4137 -0.1295 0.032 Uiso 1 1 calc R . . . .
C5 C 0.9043(6) 0.4626(3) -0.2264(3) 0.0327(14) Uani 1 1 d . . . . .
H5 H 0.9846 0.4744 -0.2047 0.039 Uiso 1 1 calc R . . . .
C6 C 0.9079(6) 0.4805(3) -0.3026(3) 0.0333(14) Uani 1 1 d . . . . .
H6 H 0.9914 0.5037 -0.3339 0.040 Uiso 1 1 calc R . . . .
C7 C 0.7883(7) 0.4641(3) -0.3318(3) 0.0337(14) Uani 1 1 d . . . . .
H7 H 0.7912 0.4772 -0.3844 0.040 Uiso 1 1 calc R . . . .
C8 C 0.3520(6) 0.3698(3) -0.2644(3) 0.0296(13) Uani 1 1 d . . . . .
H8 H 0.4103 0.3951 -0.3094 0.035 Uiso 1 1 calc R . . . .
C9 C 0.2176(6) 0.3458(3) -0.2687(3) 0.0319(13) Uani 1 1 d . . . . .
H9 H 0.1827 0.3532 -0.3166 0.038 Uiso 1 1 calc R . . . .
C10 C 0.1265(6) 0.3090(3) -0.2016(3) 0.0281(13) Uani 1 1 d . . . . .
H10 H 0.0314 0.2928 -0.2055 0.034 Uiso 1 1 calc R . . . .
C11 C 0.1738(6) 0.2974(3) -0.1341(3) 0.0252(12) Uani 1 1 d . . . . .
H11 H 0.1114 0.2741 -0.0904 0.030 Uiso 1 1 calc R . . . .
C12 C 0.4847(5) 0.1965(3) 0.0027(3) 0.0196(11) Uani 1 1 d . . . . .
C13 C 0.6000(5) 0.1877(3) -0.0535(3) 0.0207(11) Uani 1 1 d . . . . .
C14 C 0.7561(5) 0.1737(3) -0.0386(3) 0.0220(11) Uani 1 1 d . . . . .
H14 H 0.7935 0.1683 0.0080 0.026 Uiso 1 1 calc R . . . .
C15 C 0.8575(6) 0.1675(3) -0.0905(3) 0.0250(12) Uani 1 1 d . . . . .
H15 H 0.9631 0.1573 -0.0789 0.030 Uiso 1 1 calc R . . . .
C16 C 0.8054(6) 0.1762(3) -0.1591(3) 0.0297(13) Uani 1 1 d . . . . .
H16 H 0.8749 0.1728 -0.1951 0.036 Uiso 1 1 calc R . . . .
C17 C 0.6508(6) 0.1898(3) -0.1750(3) 0.0280(12) Uani 1 1 d . . . . .
H17 H 0.6143 0.1961 -0.2220 0.034 Uiso 1 1 calc R . . . .
C18 C 0.5497(6) 0.1943(3) -0.1222(3) 0.0246(12) Uani 1 1 d . . . . .
H18 H 0.4439 0.2020 -0.1330 0.029 Uiso 1 1 calc R . . . .
C19 C 0.3547(5) 0.1450(3) 0.0209(3) 0.0214(11) Uani 1 1 d . . . . .
C20 C 0.3638(6) 0.0819(3) 0.0079(3) 0.0256(12) Uani 1 1 d . . . . .
H20 H 0.4503 0.0726 -0.0171 0.031 Uiso 1 1 calc R . . . .
C21 C 0.2507(6) 0.0328(3) 0.0305(3) 0.0298(13) Uani 1 1 d . . . . .
H21 H 0.2615 -0.0107 0.0225 0.036 Uiso 1 1 calc R . . . .
C22 C 0.1213(6) 0.0463(3) 0.0649(3) 0.0314(13) Uani 1 1 d . . . . .
H22 H 0.0419 0.0133 0.0789 0.038 Uiso 1 1 calc R . . . .
C23 C 0.1086(6) 0.1080(3) 0.0787(3) 0.0270(12) Uani 1 1 d . . . . .
H23 H 0.0206 0.1175 0.1027 0.032 Uiso 1 1 calc R . . . .
C24 C 0.2232(5) 0.1558(3) 0.0577(3) 0.0244(12) Uani 1 1 d . . . . .
H24 H 0.2135 0.1976 0.0684 0.029 Uiso 1 1 calc R . . . .
C25 C 0.5629(5) 0.1787(3) 0.0778(3) 0.0209(11) Uani 1 1 d . . . . .
C26 C 0.5497(6) 0.1099(3) 0.1451(3) 0.0247(12) Uani 1 1 d . . . . .
H26 H 0.4839 0.0746 0.1461 0.030 Uiso 1 1 calc R . . . .
C27 C 0.6307(6) 0.0916(3) 0.2111(3) 0.0302(13) Uani 1 1 d . . . . .
H27 H 0.6225 0.0435 0.2559 0.036 Uiso 1 1 calc R . . . .
C28 C 0.7231(6) 0.1433(3) 0.2116(3) 0.0318(13) Uani 1 1 d . . . . .
H28 H 0.7771 0.1310 0.2570 0.038 Uiso 1 1 calc R . . . .
C29 C 0.7370(6) 0.2130(3) 0.1460(3) 0.0274(12) Uani 1 1 d . . . . .
H29 H 0.7993 0.2491 0.1463 0.033 Uiso 1 1 calc R . . . .
C30 C 0.6587(6) 0.2298(3) 0.0796(3) 0.0241(12) Uani 1 1 d . . . . .
H30 H 0.6706 0.2771 0.0343 0.029 Uiso 1 1 calc R . . . .
C31 C 0.1771(6) 0.4364(3) 0.0665(3) 0.0313(13) Uani 1 1 d . . . . .
C32 C 0.4853(7) 0.3993(3) 0.0327(3) 0.0291(13) Uani 1 1 d . . . . .
C33 C 0.2500(6) 0.4645(3) -0.0828(3) 0.0302(13) Uani 1 1 d . . . . .
C34 C 0.0661(6) 0.3430(3) 0.0123(3) 0.0290(13) Uani 1 1 d . . . . .
C35 C 0.3003(6) 0.2770(3) 0.1326(3) 0.0306(13) Uani 1 1 d . . . . .
W1' W -0.21385(2) 0.37262(2) 0.48219(2) 0.02238(7) Uani 1 1 d . . . . .
P1' P -0.28519(15) 0.24188(7) 0.52002(8) 0.0217(3) Uani 1 1 d . . . . .
O1' O -0.4359(4) 0.22514(18) 0.57369(19) 0.0231(8) Uani 1 1 d . . . . .
O2' O -0.1389(4) 0.5359(2) 0.4541(2) 0.0354(10) Uani 1 1 d . . . . .
O3' O -0.2720(5) 0.4467(2) 0.3015(2) 0.0437(11) Uani 1 1 d . . . . .
O4' O 0.1393(4) 0.3289(2) 0.4728(3) 0.0442(11) Uani 1 1 d . . . . .
O5' O -0.1463(5) 0.3034(2) 0.6599(2) 0.0444(11) Uani 1 1 d . . . . .
O6' O -0.5610(5) 0.4180(3) 0.5045(3) 0.0582(14) Uani 1 1 d . . . . .
N1' N -0.1785(4) 0.1675(2) 0.5943(2) 0.0211(9) Uani 1 1 d . . . . .
N2' N -0.5272(5) 0.0850(2) 0.7687(3) 0.0283(11) Uani 1 1 d . . . . .
C1' C -0.4140(6) 0.1615(3) 0.6488(3) 0.0226(11) Uani 1 1 d . . . . .
C2' C -0.2681(6) 0.1294(3) 0.6605(3) 0.0244(12) Uani 1 1 d . . . . .
C3' C -0.5440(6) 0.1459(3) 0.6970(3) 0.0242(12) Uani 1 1 d . . . . .
C4' C -0.6795(6) 0.1943(3) 0.6727(3) 0.0277(12) Uani 1 1 d . . . . .
H4' H -0.6896 0.2361 0.6219 0.033 Uiso 1 1 calc R . . . .
C5' C -0.7973(6) 0.1804(3) 0.7232(4) 0.0349(14) Uani 1 1 d . . . . .
H5' H -0.8902 0.2122 0.7075 0.042 Uiso 1 1 calc R . . . .
C6' C -0.7796(6) 0.1197(3) 0.7971(4) 0.0359(15) Uani 1 1 d . . . . .
H6' H -0.8589 0.1099 0.8332 0.043 Uiso 1 1 calc R . . . .
C7' C -0.6433(6) 0.0733(3) 0.8173(3) 0.0315(13) Uani 1 1 d . . . . .
H7' H -0.6318 0.0313 0.8680 0.038 Uiso 1 1 calc R . . . .
C8' C -0.1945(6) 0.0640(3) 0.7261(3) 0.0279(12) Uani 1 1 d . . . . .
H8' H -0.2492 0.0369 0.7720 0.033 Uiso 1 1 calc R . . . .
C9' C -0.0471(6) 0.0414(3) 0.7218(3) 0.0322(13) Uani 1 1 d . . . . .
H9' H 0.0002 -0.0023 0.7648 0.039 Uiso 1 1 calc R . . . .
C10' C 0.0391(6) 0.0814(3) 0.6545(3) 0.0311(13) Uani 1 1 d . . . . .
H10' H 0.1427 0.0645 0.6531 0.037 Uiso 1 1 calc R . . . .
C11' C -0.0265(6) 0.1435(3) 0.5927(3) 0.0268(12) Uani 1 1 d . . . . .
H11' H 0.0315 0.1707 0.5480 0.032 Uiso 1 1 calc R . . . .
C12' C -0.3226(5) 0.2004(3) 0.4530(3) 0.0221(11) Uani 1 1 d . . . . .
C13' C -0.1660(6) 0.1810(3) 0.4255(3) 0.0244(12) Uani 1 1 d . . . . .
C14' C -0.0686(6) 0.2383(3) 0.3887(3) 0.0296(13) Uani 1 1 d . . . . .
H14' H -0.0955 0.2872 0.3853 0.035 Uiso 1 1 calc R . . . .
C15' C 0.0661(6) 0.2270(3) 0.3568(3) 0.0353(14) Uani 1 1 d . . . . .
H15' H 0.1310 0.2673 0.3326 0.042 Uiso 1 1 calc R . . . .
C16' C 0.1060(6) 0.1557(4) 0.3605(4) 0.0393(15) Uani 1 1 d . . . . .
H16' H 0.1979 0.1471 0.3386 0.047 Uiso 1 1 calc R . . . .
C17' C 0.0107(6) 0.0986(3) 0.3961(3) 0.0366(14) Uani 1 1 d . . . . .
H17' H 0.0378 0.0499 0.3990 0.044 Uiso 1 1 calc R . . . .
C18' C -0.1260(6) 0.1103(3) 0.4283(3) 0.0304(13) Uani 1 1 d . . . . .
H18' H -0.1913 0.0702 0.4520 0.037 Uiso 1 1 calc R . . . .
C19' C -0.4112(6) 0.1288(3) 0.5000(3) 0.0236(12) Uani 1 1 d . . . . .
C20' C -0.3453(6) 0.0612(3) 0.5610(3) 0.0285(13) Uani 1 1 d . . . . .
H20' H -0.2407 0.0576 0.5724 0.034 Uiso 1 1 calc R . . . .
C21' C -0.4276(6) -0.0004(3) 0.6051(3) 0.0315(13) Uani 1 1 d . . . . .
H21' H -0.3801 -0.0452 0.6470 0.038 Uiso 1 1 calc R . . . .
C22' C -0.5781(6) 0.0027(3) 0.5887(3) 0.0319(13) Uani 1 1 d . . . . .
H22' H -0.6352 -0.0398 0.6191 0.038 Uiso 1 1 calc R . . . .
C23' C -0.6456(6) 0.0679(3) 0.5277(3) 0.0317(13) Uani 1 1 d . . . . .
H23' H -0.7491 0.0700 0.5154 0.038 Uiso 1 1 calc R . . . .
C24' C -0.5634(6) 0.1305(3) 0.4843(3) 0.0291(13) Uani 1 1 d . . . . .
H24' H -0.6122 0.1755 0.4430 0.035 Uiso 1 1 calc R . . . .
C25' C -0.4136(6) 0.2633(3) 0.3830(3) 0.0237(12) Uani 1 1 d . . . . .
C26' C -0.5311(6) 0.3103(3) 0.3914(3) 0.0261(12) Uani 1 1 d . . . . .
H26' H -0.5552 0.3040 0.4408 0.031 Uiso 1 1 calc R . . . .
C27' C -0.6139(6) 0.3666(3) 0.3272(3) 0.0348(14) Uani 1 1 d . . . . .
H27' H -0.6932 0.3988 0.3334 0.042 Uiso 1 1 calc R . . . .
C28' C -0.5822(7) 0.3761(3) 0.2553(3) 0.0388(15) Uani 1 1 d . . . . .
H28' H -0.6383 0.4150 0.2120 0.047 Uiso 1 1 calc R . . . .
C29' C -0.4677(7) 0.3285(3) 0.2467(3) 0.0366(14) Uani 1 1 d . . . . .
H29' H -0.4461 0.3340 0.1973 0.044 Uiso 1 1 calc R . . . .
C30' C -0.3845(6) 0.2729(3) 0.3100(3) 0.0318(13) Uani 1 1 d . . . . .
H30' H -0.3059 0.2407 0.3034 0.038 Uiso 1 1 calc R . . . .
C31' C -0.1645(6) 0.4762(3) 0.4646(3) 0.0273(12) Uani 1 1 d . . . . .
C32' C -0.2525(6) 0.4176(3) 0.3675(4) 0.0296(13) Uani 1 1 d . . . . .
C33' C 0.0125(6) 0.3445(3) 0.4743(3) 0.0300(13) Uani 1 1 d . . . . .
C34' C -0.1736(6) 0.3292(3) 0.5958(3) 0.0299(13) Uani 1 1 d . . . . .
C35' C -0.4390(7) 0.4016(3) 0.4957(4) 0.0340(14) Uani 1 1 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 P1 2.4798(13) . ?
W1 C31 2.024(6) . ?
W1 C32 2.043(6) . ?
W1 C33 2.059(6) . ?
W1 C34 2.030(6) . ?
W1 C35 2.051(6) . ?
P1 O1 1.632(3) . ?
P1 N1 1.712(4) . ?
P1 C12 1.943(5) . ?
O1 C1 1.414(6) . ?
O2 C31 1.137(6) . ?
O3 C32 1.151(6) . ?
O4 C33 1.130(7) . ?
O5 C34 1.151(6) . ?
O6 C35 1.143(7) . ?
N1 C2 1.419(6) . ?
N1 C11 1.403(6) . ?
N2 C3 1.354(7) . ?
N2 C7 1.350(7) . ?
C1 C2 1.347(7) . ?
C1 C3 1.445(7) . ?
C2 C8 1.441(7) . ?
C3 C4 1.393(7) . ?
C4 H4 0.9500 . ?
C4 C5 1.379(7) . ?
C5 H5 0.9500 . ?
C5 C6 1.381(8) . ?
C6 H6 0.9500 . ?
C6 C7 1.367(8) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C8 C9 1.346(8) . ?
C9 H9 0.9500 . ?
C9 C10 1.437(8) . ?
C10 H10 0.9500 . ?
C10 C11 1.326(7) . ?
C11 H11 0.9500 . ?
C12 C13 1.549(7) . ?
C12 C19 1.533(7) . ?
C12 C25 1.536(7) . ?
C13 C14 1.397(7) . ?
C13 C18 1.397(7) . ?
C14 H14 0.9500 . ?
C14 C15 1.387(7) . ?
C15 H15 0.9500 . ?
C15 C16 1.385(8) . ?
C16 H16 0.9500 . ?
C16 C17 1.387(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.386(7) . ?
C18 H18 0.9500 . ?
C19 C20 1.395(7) . ?
C19 C24 1.408(7) . ?
C20 H20 0.9500 . ?
C20 C21 1.377(7) . ?
C21 H21 0.9500 . ?
C21 C22 1.384(7) . ?
C22 H22 0.9500 . ?
C22 C23 1.378(7) . ?
C23 H23 0.9500 . ?
C23 C24 1.373(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.390(7) . ?
C25 C30 1.402(7) . ?
C26 H26 0.9500 . ?
C26 C27 1.389(7) . ?
C27 H27 0.9500 . ?
C27 C28 1.381(8) . ?
C28 H28 0.9500 . ?
C28 C29 1.385(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.392(7) . ?
C30 H30 0.9500 . ?
W1' P1' 2.4780(13) . ?
W1' C31' 2.010(5) . ?
W1' C32' 2.041(6) . ?
W1' C33' 2.049(6) . ?
W1' C34' 2.026(6) . ?
W1' C35' 2.065(6) . ?
P1' O1' 1.634(3) . ?
P1' N1' 1.728(4) . ?
P1' C12' 1.932(5) . ?
O1' C1' 1.422(6) . ?
O2' C31' 1.149(6) . ?
O3' C32' 1.162(7) . ?
O4' C33' 1.139(6) . ?
O5' C34' 1.149(7) . ?
O6' C35' 1.130(6) . ?
N1' C2' 1.421(6) . ?
N1' C11' 1.389(6) . ?
N2' C3' 1.356(7) . ?
N2' C7' 1.343(6) . ?
C1' C2' 1.360(7) . ?
C1' C3' 1.430(7) . ?
C2' C8' 1.443(7) . ?
C3' C4' 1.403(7) . ?
C4' H4' 0.9500 . ?
C4' C5' 1.374(7) . ?
C5' H5' 0.9500 . ?
C5' C6' 1.382(8) . ?
C6' H6' 0.9500 . ?
C6' C7' 1.390(8) . ?
C7' H7' 0.9500 . ?
C8' H8' 0.9500 . ?
C8' C9' 1.352(7) . ?
C9' H9' 0.9500 . ?
C9' C10' 1.422(8) . ?
C10' H10' 0.9500 . ?
C10' C11' 1.351(7) . ?
C11' H11' 0.9500 . ?
C12' C13' 1.554(7) . ?
C12' C19' 1.549(7) . ?
C12' C25' 1.537(7) . ?
C13' C14' 1.385(7) . ?
C13' C18' 1.393(7) . ?
C14' H14' 0.9500 . ?
C14' C15' 1.381(7) . ?
C15' H15' 0.9500 . ?
C15' C16' 1.396(8) . ?
C16' H16' 0.9500 . ?
C16' C17' 1.369(8) . ?
C17' H17' 0.9500 . ?
C17' C18' 1.402(7) . ?
C18' H18' 0.9500 . ?
C19' C20' 1.395(7) . ?
C19' C24' 1.389(7) . ?
C20' H20' 0.9500 . ?
C20' C21' 1.376(7) . ?
C21' H21' 0.9500 . ?
C21' C22' 1.373(8) . ?
C22' H22' 0.9500 . ?
C22' C23' 1.377(8) . ?
C23' H23' 0.9500 . ?
C23' C24' 1.385(7) . ?
C24' H24' 0.9500 . ?
C25' C26' 1.391(7) . ?
C25' C30' 1.389(7) . ?
C26' H26' 0.9500 . ?
C26' C27' 1.397(7) . ?
C27' H27' 0.9500 . ?
C27' C28' 1.372(8) . ?
C28' H28' 0.9500 . ?
C28' C29' 1.384(8) . ?
C29' H29' 0.9500 . ?
C29' C30' 1.386(8) . ?
C30' H30' 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C31 W1 P1 171.99(16) . . ?
C31 W1 C32 90.9(2) . . ?
C31 W1 C33 87.0(2) . . ?
C31 W1 C34 88.4(2) . . ?
C31 W1 C35 90.7(2) . . ?
C32 W1 P1 86.80(15) . . ?
C32 W1 C33 89.0(2) . . ?
C32 W1 C35 90.3(2) . . ?
C33 W1 P1 85.28(15) . . ?
C34 W1 P1 93.61(15) . . ?
C34 W1 C32 177.9(2) . . ?
C34 W1 C33 89.0(2) . . ?
C34 W1 C35 91.7(2) . . ?
C35 W1 P1 97.03(15) . . ?
C35 W1 C33 177.6(2) . . ?
O1 P1 W1 108.70(13) . . ?
O1 P1 N1 91.02(19) . . ?
O1 P1 C12 104.17(19) . . ?
N1 P1 W1 116.78(14) . . ?
N1 P1 C12 104.4(2) . . ?
C12 P1 W1 125.65(16) . . ?
C1 O1 P1 114.0(3) . . ?
C2 N1 P1 111.6(3) . . ?
C11 N1 P1 127.5(4) . . ?
C11 N1 C2 120.8(4) . . ?
C7 N2 C3 116.2(5) . . ?
O1 C1 C3 115.4(4) . . ?
C2 C1 O1 111.9(4) . . ?
C2 C1 C3 132.7(5) . . ?
N1 C2 C8 117.1(5) . . ?
C1 C2 N1 111.1(5) . . ?
C1 C2 C8 131.7(5) . . ?
N2 C3 C1 116.2(5) . . ?
N2 C3 C4 122.7(5) . . ?
C4 C3 C1 121.0(5) . . ?
C3 C4 H4 120.6 . . ?
C5 C4 C3 118.8(5) . . ?
C5 C4 H4 120.6 . . ?
C4 C5 H5 120.3 . . ?
C4 C5 C6 119.3(6) . . ?
C6 C5 H5 120.3 . . ?
C5 C6 H6 120.9 . . ?
C7 C6 C5 118.3(5) . . ?
C7 C6 H6 120.9 . . ?
N2 C7 C6 124.7(6) . . ?
N2 C7 H7 117.6 . . ?
C6 C7 H7 117.6 . . ?
C2 C8 H8 119.8 . . ?
C9 C8 C2 120.3(5) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 119.7 . . ?
C8 C9 C10 120.5(5) . . ?
C10 C9 H9 119.7 . . ?
C9 C10 H10 119.7 . . ?
C11 C10 C9 120.7(5) . . ?
C11 C10 H10 119.7 . . ?
N1 C11 H11 119.8 . . ?
C10 C11 N1 120.4(5) . . ?
C10 C11 H11 119.8 . . ?
C13 C12 P1 107.9(3) . . ?
C19 C12 P1 109.3(3) . . ?
C19 C12 C13 112.2(4) . . ?
C19 C12 C25 109.4(4) . . ?
C25 C12 P1 106.8(3) . . ?
C25 C12 C13 111.2(4) . . ?
C14 C13 C12 122.3(5) . . ?
C18 C13 C12 120.2(5) . . ?
C18 C13 C14 117.5(5) . . ?
C13 C14 H14 119.4 . . ?
C15 C14 C13 121.3(5) . . ?
C15 C14 H14 119.4 . . ?
C14 C15 H15 119.9 . . ?
C16 C15 C14 120.2(5) . . ?
C16 C15 H15 119.9 . . ?
C15 C16 H16 120.3 . . ?
C15 C16 C17 119.5(5) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.1(5) . . ?
C18 C17 H17 120.0 . . ?
C13 C18 H18 119.3 . . ?
C17 C18 C13 121.4(5) . . ?
C17 C18 H18 119.3 . . ?
C20 C19 C12 122.8(4) . . ?
C20 C19 C24 116.3(5) . . ?
C24 C19 C12 120.7(4) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.7(5) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 H21 119.8 . . ?
C20 C21 C22 120.4(5) . . ?
C22 C21 H21 119.8 . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.4(5) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 120.0 . . ?
C24 C23 C22 120.0(5) . . ?
C24 C23 H23 120.0 . . ?
C19 C24 H24 118.9 . . ?
C23 C24 C19 122.1(5) . . ?
C23 C24 H24 118.9 . . ?
C26 C25 C12 121.9(4) . . ?
C26 C25 C30 117.3(5) . . ?
C30 C25 C12 120.7(4) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 C25 121.5(5) . . ?
C27 C26 H26 119.3 . . ?
C26 C27 H27 119.9 . . ?
C28 C27 C26 120.1(5) . . ?
C28 C27 H27 119.9 . . ?
C27 C28 H28 120.0 . . ?
C27 C28 C29 120.0(5) . . ?
C29 C28 H28 120.0 . . ?
C28 C29 H29 120.3 . . ?
C28 C29 C30 119.4(5) . . ?
C30 C29 H29 120.3 . . ?
C25 C30 H30 119.1 . . ?
C29 C30 C25 121.7(5) . . ?
C29 C30 H30 119.1 . . ?
O2 C31 W1 178.6(5) . . ?
O3 C32 W1 178.4(5) . . ?
O4 C33 W1 178.1(5) . . ?
O5 C34 W1 178.5(5) . . ?
O6 C35 W1 177.1(5) . . ?
C31' W1' P1' 172.84(16) . . ?
C31' W1' C32' 90.0(2) . . ?
C31' W1' C33' 89.1(2) . . ?
C31' W1' C34' 89.2(2) . . ?
C31' W1' C35' 89.3(2) . . ?
C32' W1' P1' 96.29(15) . . ?
C32' W1' C33' 93.4(2) . . ?
C32' W1' C35' 89.5(2) . . ?
C33' W1' P1' 93.92(15) . . ?
C33' W1' C35' 176.7(2) . . ?
C34' W1' P1' 84.49(15) . . ?
C34' W1' C32' 179.2(2) . . ?
C34' W1' C33' 86.2(2) . . ?
C34' W1' C35' 90.8(2) . . ?
C35' W1' P1' 87.31(15) . . ?
O1' P1' W1' 109.40(13) . . ?
O1' P1' N1' 91.30(19) . . ?
O1' P1' C12' 103.8(2) . . ?
N1' P1' W1' 115.06(15) . . ?
N1' P1' C12' 103.7(2) . . ?
C12' P1' W1' 127.25(16) . . ?
C1' O1' P1' 114.4(3) . . ?
C2' N1' P1' 111.1(3) . . ?
C11' N1' P1' 127.1(4) . . ?
C11' N1' C2' 121.7(4) . . ?
C7' N2' C3' 117.9(5) . . ?
O1' C1' C3' 115.5(4) . . ?
C2' C1' O1' 111.4(4) . . ?
C2' C1' C3' 133.1(5) . . ?
N1' C2' C8' 117.0(4) . . ?
C1' C2' N1' 111.7(4) . . ?
C1' C2' C8' 131.3(5) . . ?
N2' C3' C1' 116.8(5) . . ?
N2' C3' C4' 121.7(5) . . ?
C4' C3' C1' 121.3(5) . . ?
C3' C4' H4' 120.4 . . ?
C5' C4' C3' 119.2(5) . . ?
C5' C4' H4' 120.4 . . ?
C4' C5' H5' 120.3 . . ?
C4' C5' C6' 119.5(5) . . ?
C6' C5' H5' 120.3 . . ?
C5' C6' H6' 120.7 . . ?
C5' C6' C7' 118.6(5) . . ?
C7' C6' H6' 120.7 . . ?
N2' C7' C6' 123.1(5) . . ?
N2' C7' H7' 118.4 . . ?
C6' C7' H7' 118.4 . . ?
C2' C8' H8' 120.2 . . ?
C9' C8' C2' 119.5(5) . . ?
C9' C8' H8' 120.2 . . ?
C8' C9' H9' 119.1 . . ?
C8' C9' C10' 121.8(5) . . ?
C10' C9' H9' 119.1 . . ?
C9' C10' H10' 120.0 . . ?
C11' C10' C9' 119.9(5) . . ?
C11' C10' H10' 120.0 . . ?
N1' C11' H11' 120.0 . . ?
C10' C11' N1' 120.1(5) . . ?
C10' C11' H11' 120.0 . . ?
C13' C12' P1' 107.4(3) . . ?
C19' C12' P1' 107.1(3) . . ?
C19' C12' C13' 113.1(4) . . ?
C25' C12' P1' 108.1(3) . . ?
C25' C12' C13' 108.6(4) . . ?
C25' C12' C19' 112.2(4) . . ?
C14' C13' C12' 119.5(4) . . ?
C14' C13' C18' 117.7(5) . . ?
C18' C13' C12' 122.4(5) . . ?
C13' C14' H14' 118.7 . . ?
C15' C14' C13' 122.5(5) . . ?
C15' C14' H14' 118.7 . . ?
C14' C15' H15' 120.3 . . ?
C14' C15' C16' 119.3(5) . . ?
C16' C15' H15' 120.3 . . ?
C15' C16' H16' 120.4 . . ?
C17' C16' C15' 119.1(5) . . ?
C17' C16' H16' 120.4 . . ?
C16' C17' H17' 119.3 . . ?
C16' C17' C18' 121.3(5) . . ?
C18' C17' H17' 119.3 . . ?
C13' C18' C17' 119.9(5) . . ?
C13' C18' H18' 120.0 . . ?
C17' C18' H18' 120.0 . . ?
C20' C19' C12' 122.4(5) . . ?
C24' C19' C12' 120.6(5) . . ?
C24' C19' C20' 117.0(5) . . ?
C19' C20' H20' 119.1 . . ?
C21' C20' C19' 121.8(5) . . ?
C21' C20' H20' 119.1 . . ?
C20' C21' H21' 119.9 . . ?
C22' C21' C20' 120.2(5) . . ?
C22' C21' H21' 119.9 . . ?
C21' C22' H22' 120.3 . . ?
C21' C22' C23' 119.3(5) . . ?
C23' C22' H22' 120.3 . . ?
C22' C23' H23' 119.8 . . ?
C22' C23' C24' 120.4(5) . . ?
C24' C23' H23' 119.8 . . ?
C19' C24' H24' 119.4 . . ?
C23' C24' C19' 121.2(5) . . ?
C23' C24' H24' 119.4 . . ?
C26' C25' C12' 120.8(5) . . ?
C30' C25' C12' 120.9(4) . . ?
C30' C25' C26' 118.2(5) . . ?
C25' C26' H26' 119.9 . . ?
C25' C26' C27' 120.1(5) . . ?
C27' C26' H26' 119.9 . . ?
C26' C27' H27' 119.5 . . ?
C28' C27' C26' 121.0(5) . . ?
C28' C27' H27' 119.5 . . ?
C27' C28' H28' 120.3 . . ?
C27' C28' C29' 119.3(5) . . ?
C29' C28' H28' 120.3 . . ?
C28' C29' H29' 120.0 . . ?
C28' C29' C30' 120.0(6) . . ?
C30' C29' H29' 120.0 . . ?
C25' C30' H30' 119.3 . . ?
C29' C30' C25' 121.4(5) . . ?
C29' C30' H30' 119.3 . . ?
O2' C31' W1' 178.8(5) . . ?
O3' C32' W1' 176.4(5) . . ?
O4' C33' W1' 177.0(5) . . ?
O5' C34' W1' 177.7(5) . . ?
O6' C35' W1' 178.1(6) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
W1 P1 O1 C1 -124.1(3) . . . . ?
W1 P1 N1 C2 116.6(3) . . . . ?
W1 P1 N1 C11 -65.1(4) . . . . ?
P1 O1 C1 C2 4.4(5) . . . . ?
P1 O1 C1 C3 -175.1(3) . . . . ?
P1 N1 C2 C1 -3.4(5) . . . . ?
P1 N1 C2 C8 176.2(4) . . . . ?
P1 N1 C11 C10 -175.2(4) . . . . ?
P1 C12 C13 C14 110.3(4) . . . . ?
P1 C12 C13 C18 -69.3(5) . . . . ?
P1 C12 C19 C20 137.9(4) . . . . ?
P1 C12 C19 C24 -47.3(6) . . . . ?
P1 C12 C25 C26 138.3(4) . . . . ?
P1 C12 C25 C30 -45.7(5) . . . . ?
O1 P1 N1 C2 5.0(3) . . . . ?
O1 P1 N1 C11 -176.7(4) . . . . ?
O1 C1 C2 N1 -0.5(6) . . . . ?
O1 C1 C2 C8 -180.0(5) . . . . ?
O1 C1 C3 N2 175.6(4) . . . . ?
O1 C1 C3 C4 -3.9(7) . . . . ?
N1 P1 O1 C1 -5.3(3) . . . . ?
N1 C2 C8 C9 0.1(7) . . . . ?
N2 C3 C4 C5 0.2(8) . . . . ?
C1 C2 C8 C9 179.6(5) . . . . ?
C1 C3 C4 C5 179.7(5) . . . . ?
C2 N1 C11 C10 3.0(7) . . . . ?
C2 C1 C3 N2 -3.8(8) . . . . ?
C2 C1 C3 C4 176.7(5) . . . . ?
C2 C8 C9 C10 1.3(8) . . . . ?
C3 N2 C7 C6 -0.2(8) . . . . ?
C3 C1 C2 N1 178.9(5) . . . . ?
C3 C1 C2 C8 -0.6(10) . . . . ?
C3 C4 C5 C6 -1.2(7) . . . . ?
C4 C5 C6 C7 1.5(8) . . . . ?
C5 C6 C7 N2 -0.8(8) . . . . ?
C7 N2 C3 C1 -179.0(4) . . . . ?
C7 N2 C3 C4 0.5(7) . . . . ?
C8 C9 C10 C11 -0.6(8) . . . . ?
C9 C10 C11 N1 -1.5(8) . . . . ?
C11 N1 C2 C1 178.2(4) . . . . ?
C11 N1 C2 C8 -2.2(6) . . . . ?
C12 P1 O1 C1 99.8(3) . . . . ?
C12 P1 N1 C2 -99.9(3) . . . . ?
C12 P1 N1 C11 78.4(4) . . . . ?
C12 C13 C14 C15 -178.8(4) . . . . ?
C12 C13 C18 C17 177.4(4) . . . . ?
C12 C19 C20 C21 174.5(5) . . . . ?
C12 C19 C24 C23 -176.2(5) . . . . ?
C12 C25 C26 C27 174.7(5) . . . . ?
C12 C25 C30 C29 -176.6(5) . . . . ?
C13 C12 C19 C20 18.4(7) . . . . ?
C13 C12 C19 C24 -166.9(5) . . . . ?
C13 C12 C25 C26 -104.2(5) . . . . ?
C13 C12 C25 C30 71.7(5) . . . . ?
C13 C14 C15 C16 0.8(8) . . . . ?
C14 C13 C18 C17 -2.2(7) . . . . ?
C14 C15 C16 C17 -1.1(8) . . . . ?
C15 C16 C17 C18 -0.3(8) . . . . ?
C16 C17 C18 C13 2.0(8) . . . . ?
C18 C13 C14 C15 0.8(7) . . . . ?
C19 C12 C13 C14 -129.4(5) . . . . ?
C19 C12 C13 C18 51.1(6) . . . . ?
C19 C12 C25 C26 20.2(6) . . . . ?
C19 C12 C25 C30 -163.9(4) . . . . ?
C19 C20 C21 C22 2.0(8) . . . . ?
C20 C19 C24 C23 -1.2(8) . . . . ?
C20 C21 C22 C23 -2.1(8) . . . . ?
C21 C22 C23 C24 0.6(8) . . . . ?
C22 C23 C24 C19 1.1(8) . . . . ?
C24 C19 C20 C21 -0.4(8) . . . . ?
C25 C12 C13 C14 -6.5(6) . . . . ?
C25 C12 C13 C18 174.0(4) . . . . ?
C25 C12 C19 C20 -105.5(5) . . . . ?
C25 C12 C19 C24 69.2(6) . . . . ?
C25 C26 C27 C28 2.2(8) . . . . ?
C26 C25 C30 C29 -0.5(7) . . . . ?
C26 C27 C28 C29 -1.0(8) . . . . ?
C27 C28 C29 C30 -0.9(8) . . . . ?
C28 C29 C30 C25 1.6(8) . . . . ?
C30 C25 C26 C27 -1.4(7) . . . . ?
W1' P1' O1' C1' -119.1(3) . . . . ?
W1' P1' N1' C2' 113.6(3) . . . . ?
W1' P1' N1' C11' -68.4(4) . . . . ?
P1' O1' C1' C2' 2.0(5) . . . . ?
P1' O1' C1' C3' 179.7(4) . . . . ?
P1' N1' C2' C1' -0.6(5) . . . . ?
P1' N1' C2' C8' 177.6(4) . . . . ?
P1' N1' C11' C10' -176.4(4) . . . . ?
P1' C12' C13' C14' -56.5(6) . . . . ?
P1' C12' C13' C18' 131.2(5) . . . . ?
P1' C12' C19' C20' -68.7(5) . . . . ?
P1' C12' C19' C24' 108.9(5) . . . . ?
P1' C12' C25' C26' -41.2(6) . . . . ?
P1' C12' C25' C30' 141.2(4) . . . . ?
O1' P1' N1' C2' 1.4(4) . . . . ?
O1' P1' N1' C11' 179.4(4) . . . . ?
O1' C1' C2' N1' -0.8(6) . . . . ?
O1' C1' C2' C8' -178.6(5) . . . . ?
O1' C1' C3' N2' 179.2(4) . . . . ?
O1' C1' C3' C4' -4.5(7) . . . . ?
N1' P1' O1' C1' -1.9(3) . . . . ?
N1' C2' C8' C9' -0.7(7) . . . . ?
N2' C3' C4' C5' 1.2(8) . . . . ?
C1' C2' C8' C9' 177.0(6) . . . . ?
C1' C3' C4' C5' -174.9(5) . . . . ?
C2' N1' C11' C10' 1.4(8) . . . . ?
C2' C1' C3' N2' -3.7(9) . . . . ?
C2' C1' C3' C4' 172.6(6) . . . . ?
C2' C8' C9' C10' 1.2(8) . . . . ?
C3' N2' C7' C6' 1.2(8) . . . . ?
C3' C1' C2' N1' -178.0(5) . . . . ?
C3' C1' C2' C8' 4.2(10) . . . . ?
C3' C4' C5' C6' 0.6(8) . . . . ?
C4' C5' C6' C7' -1.5(9) . . . . ?
C5' C6' C7' N2' 0.6(9) . . . . ?
C7' N2' C3' C1' 174.2(5) . . . . ?
C7' N2' C3' C4' -2.1(8) . . . . ?
C8' C9' C10' C11' -0.3(9) . . . . ?
C9' C10' C11' N1' -1.0(8) . . . . ?
C11' N1' C2' C1' -178.7(5) . . . . ?
C11' N1' C2' C8' -0.5(7) . . . . ?
C12' P1' O1' C1' 102.5(3) . . . . ?
C12' P1' N1' C2' -103.1(4) . . . . ?
C12' P1' N1' C11' 74.9(5) . . . . ?
C12' C13' C14' C15' -174.2(5) . . . . ?
C12' C13' C18' C17' 173.9(5) . . . . ?
C12' C19' C20' C21' 176.1(5) . . . . ?
C12' C19' C24' C23' -177.5(5) . . . . ?
C12' C25' C26' C27' -179.3(5) . . . . ?
C12' C25' C30' C29' 178.8(5) . . . . ?
C13' C12' C19' C20' 49.5(7) . . . . ?
C13' C12' C19' C24' -132.9(5) . . . . ?
C13' C12' C25' C26' -157.5(5) . . . . ?
C13' C12' C25' C30' 24.9(6) . . . . ?
C13' C14' C15' C16' 0.9(9) . . . . ?
C14' C13' C18' C17' 1.5(8) . . . . ?
C14' C15' C16' C17' -0.4(9) . . . . ?
C15' C16' C17' C18' 0.4(9) . . . . ?
C16' C17' C18' C13' -1.0(9) . . . . ?
C18' C13' C14' C15' -1.5(9) . . . . ?
C19' C12' C13' C14' -174.4(5) . . . . ?
C19' C12' C13' C18' 13.3(7) . . . . ?
C19' C12' C25' C26' 76.6(6) . . . . ?
C19' C12' C25' C30' -100.9(5) . . . . ?
C19' C20' C21' C22' 1.4(8) . . . . ?
C20' C19' C24' C23' 0.2(8) . . . . ?
C20' C21' C22' C23' 0.1(8) . . . . ?
C21' C22' C23' C24' -1.4(8) . . . . ?
C22' C23' C24' C19' 1.2(8) . . . . ?
C24' C19' C20' C21' -1.6(8) . . . . ?
C25' C12' C13' C14' 60.3(6) . . . . ?
C25' C12' C13' C18' -112.1(5) . . . . ?
C25' C12' C19' C20' 172.8(5) . . . . ?
C25' C12' C19' C24' -9.6(7) . . . . ?
C25' C26' C27' C28' 0.7(8) . . . . ?
C26' C25' C30' C29' 1.2(8) . . . . ?
C26' C27' C28' C29' 0.7(9) . . . . ?
C27' C28' C29' C30' -1.2(9) . . . . ?
C28' C29' C30' C25' 0.2(9) . . . . ?
C30' C25' C26' C27' -1.6(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_3527
_database_code_depnum_ccdc_archive 'CCDC 1419691'
_audit_update_record             
;
2015-08-19 deposited with the CCDC.
2015-09-09 downloaded from the CCDC.
;
_audit_creation_date             2014-06-03
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.03.20 svn.r2914 for OlexSys, GUI svn.r4816)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C23 H27 Cr N2 O6 P Si2'
_chemical_formula_sum            'C23 H27 Cr N2 O6 P Si2'
_chemical_formula_weight         566.62
_chemical_absolute_configuration ad
_chemical_melting_point          ?
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 0.0000 0.0000 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, z'
3 '-x+1/4, y+1/4, z+1/4'
4 'x+3/4, -y+3/4, z+1/4'
5 'x, y+1/2, z+1/2'
6 '-x, -y+1/2, z+1/2'
7 '-x+1/4, y+3/4, z+3/4'
8 'x+3/4, -y+5/4, z+3/4'
9 'x+1/2, y, z+1/2'
10 '-x+1/2, -y, z+1/2'
11 '-x+3/4, y+1/4, z+3/4'
12 'x+5/4, -y+3/4, z+3/4'
13 'x+1/2, y+1/2, z'
14 '-x+1/2, -y+1/2, z'
15 '-x+3/4, y+3/4, z+1/4'
16 'x+5/4, -y+5/4, z+1/4'

_cell_length_a                   21.2057(4)
_cell_length_b                   52.0922(10)
_cell_length_c                   9.9308(2)
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_volume                     10970.1(4)
_cell_formula_units_Z            16
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    123
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_exptl_absorpt_coefficient_mu    0.602
_exptl_absorpt_correction_T_max  0.8641
_exptl_absorpt_correction_T_min  0.8261
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4704
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.25
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0266
_diffrn_reflns_av_unetI/netI     0.0131
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       68
_diffrn_reflns_limit_k_min       -68
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            48264
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.99
_diffrn_ambient_temperature      123(2)
_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            STOE
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       '2-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2T'
_diffrn_measurement_method       'rotation method'
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_current           40
_diffrn_source_power             2.00
_diffrn_source_voltage           50
_diffrn_special_details          ?
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_reflns_number_gt                6429
_reflns_number_total             6609
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.040
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.000(11)
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         6609
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_gt           0.0217
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0399P)²+6.0736P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0583
_refine_ls_wR_factor_ref         0.0586
_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 > 2sigma(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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Rigid bond restraints
 C8, C9
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C3, C4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C7, C8
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C9, C10
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Cr, C20
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Cr, C21
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Cr, C22
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Cr, C23
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O4, C21
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 O5, C22
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Cr, C19
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Ternary CH refined with riding coordinates:
 C12(H12)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11)
3.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C17(H17A,H17B,H17C), C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Cr Cr 0.183578(9) 0.203115(4) 0.84660(2) 0.02026(5) Uani 1 d . . . U
P P 0.096027(15) 0.183366(6) 0.74781(3) 0.01815(7) Uani 1 d . . . .
Si1 Si -0.033231(16) 0.205529(7) 0.84688(4) 0.01989(7) Uani 1 d . . . .
Si2 Si 0.025157(18) 0.153077(7) 0.97740(4) 0.02153(8) Uani 1 d . . . .
O1 O 0.11022(5) 0.15836(2) 0.64623(11) 0.0253(2) Uani 1 d . . . .
O2 O 0.29677(5) 0.22475(2) 0.99122(13) 0.0341(2) Uani 1 d . . . .
O3 O 0.27559(6) 0.18285(4) 0.63698(16) 0.0542(4) Uani 1 d . . . .
O4 O 0.17208(6) 0.25378(3) 0.69445(14) 0.0410(3) Uani 1 d . . . U
O5 O 0.10450(6) 0.22829(3) 1.06498(13) 0.0371(3) Uani 1 d . . . U
O6 O 0.21287(7) 0.15463(3) 1.00135(18) 0.0507(4) Uani 1 d . . . .
N1 N -0.00842(6) 0.19530(3) 0.45496(14) 0.0312(3) Uani 1 d . . . .
N2 N 0.12988(8) 0.21760(3) 0.45391(19) 0.0452(4) Uani 1 d . . . .
C1 C 0.08487(6) 0.17992(3) 0.56836(14) 0.0212(3) Uani 1 d . . . .
C2 C 0.02162(6) 0.17474(3) 0.50526(14) 0.0238(3) Uani 1 d . . . .
C3 C -0.00114(8) 0.15019(3) 0.49578(18) 0.0336(3) Uani 1 d . . . U
H3 H 0.0210 0.1361 0.5342 0.040 Uiso 1 calc . . R .
C4 C -0.05803(10) 0.14664(5) 0.4276(2) 0.0463(5) Uani 1 d . . . U
H4 H -0.0748 0.1298 0.4170 0.056 Uiso 1 calc . . R .
C5 C -0.08947(9) 0.16719(5) 0.37616(18) 0.0446(5) Uani 1 d . . . .
H5 H -0.1285 0.1650 0.3306 0.054 Uiso 1 calc . . R .
C6 C -0.06357(8) 0.19141(4) 0.39141(19) 0.0396(4) Uani 1 d . . . .
H6 H -0.0855 0.2058 0.3557 0.048 Uiso 1 calc . . R .
C7 C 0.13160(6) 0.19168(3) 0.47328(14) 0.0233(3) Uani 1 d . . . U
C8 C 0.17301(7) 0.17563(4) 0.41165(19) 0.0364(4) Uani 1 d . . . U
H8 H 0.1731 0.1577 0.4288 0.044 Uiso 1 calc . . R .
C9 C 0.21430(8) 0.18659(5) 0.3240(2) 0.0522(5) Uani 1 d . . . U
H9 H 0.2433 0.1759 0.2776 0.063 Uiso 1 calc . . R .
C10 C 0.21556(8) 0.21265(6) 0.30008(18) 0.0525(5) Uani 1 d . . . U
H10 H 0.2458 0.2199 0.2408 0.063 Uiso 1 calc . . R .
C11 C 0.17237(9) 0.22763(4) 0.3636(3) 0.0516(6) Uani 1 d . . . .
H11 H 0.1715 0.2455 0.3452 0.062 Uiso 1 calc . . R .
C12 C 0.02210(6) 0.17646(2) 0.82935(14) 0.0185(2) Uani 1 d . . . .
H12 H 0.0000 0.1660 0.7593 0.022 Uiso 1 calc . . R .
C13 C 0.00068(7) 0.23437(3) 0.76217(18) 0.0292(3) Uani 1 d . . . .
H13A H 0.0081 0.2305 0.6669 0.044 Uiso 1 calc . . GR .
H13B H 0.0407 0.2390 0.8053 0.044 Uiso 1 calc . . GR .
H13C H -0.0289 0.2487 0.7699 0.044 Uiso 1 calc . . GR .
C14 C -0.05233(8) 0.21398(3) 1.02451(16) 0.0285(3) Uani 1 d . . . .
H14A H -0.0136 0.2188 1.0719 0.043 Uiso 1 calc . . GR .
H14B H -0.0715 0.1991 1.0693 0.043 Uiso 1 calc . . GR .
H14C H -0.0820 0.2284 1.0258 0.043 Uiso 1 calc . . GR .
C15 C -0.10848(7) 0.19598(3) 0.76173(18) 0.0308(3) Uani 1 d . . . .
H15A H -0.1287 0.1822 0.8129 0.046 Uiso 1 calc . . GR .
H15B H -0.0993 0.1900 0.6703 0.046 Uiso 1 calc . . GR .
H15C H -0.1369 0.2108 0.7575 0.046 Uiso 1 calc . . GR .
C16 C 0.05769(8) 0.16660(3) 1.13717(16) 0.0301(3) Uani 1 d . . . .
H16A H 0.0325 0.1815 1.1646 0.045 Uiso 1 calc . . GR .
H16B H 0.1015 0.1719 1.1228 0.045 Uiso 1 calc . . GR .
H16C H 0.0561 0.1535 1.2079 0.045 Uiso 1 calc . . GR .
C17 C -0.05782(8) 0.14216(3) 1.00632(18) 0.0301(3) Uani 1 d . . . .
H17A H -0.0742 0.1342 0.9239 0.045 Uiso 1 calc . . GR .
H17B H -0.0841 0.1569 1.0305 0.045 Uiso 1 calc . . GR .
H17C H -0.0586 0.1296 1.0797 0.045 Uiso 1 calc . . GR .
C18 C 0.07382(8) 0.12477(3) 0.92766(19) 0.0313(3) Uani 1 d . . . .
H18A H 0.1180 0.1300 0.9186 0.047 Uiso 1 calc . . GR .
H18B H 0.0586 0.1180 0.8415 0.047 Uiso 1 calc . . GR .
H18C H 0.0704 0.1114 0.9969 0.047 Uiso 1 calc . . GR .
C19 C 0.25400(7) 0.21686(3) 0.93432(15) 0.0252(3) Uani 1 d . . . U
C20 C 0.23899(7) 0.19019(4) 0.71039(17) 0.0322(3) Uani 1 d . . . U
C21 C 0.17469(7) 0.23438(3) 0.74707(17) 0.0276(3) Uani 1 d . . . U
C22 C 0.13262(7) 0.21805(3) 0.98331(16) 0.0253(3) Uani 1 d . . . U
C23 C 0.19925(8) 0.17268(3) 0.94453(18) 0.0311(3) Uani 1 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
Cr P 2.3383(4) . ?
Cr C19 1.8713(15) . ?
Cr C20 1.9141(16) . ?
Cr C21 1.9144(16) . ?
Cr C22 1.9016(15) . ?
Cr C23 1.8896(17) . ?
P O1 1.6748(11) . ?
P C1 1.8066(14) . ?
P C12 1.8008(13) . ?
Si1 C12 1.9237(13) . ?
Si1 C13 1.8660(15) . ?
Si1 C14 1.8627(16) . ?
Si1 C15 1.8731(16) . ?
Si2 C12 1.9102(14) . ?
Si2 C16 1.8680(17) . ?
Si2 C17 1.8714(16) . ?
Si2 C18 1.8663(16) . ?
O1 C1 1.4658(17) . ?
O2 C19 1.1448(19) . ?
O3 C20 1.131(2) . ?
O4 C21 1.139(2) . ?
O5 C22 1.139(2) . ?
O6 C23 1.134(2) . ?
N1 C2 1.343(2) . ?
N1 C6 1.344(2) . ?
N2 C7 1.365(2) . ?
N2 C11 1.374(2) . ?
C1 C2 1.5047(19) . ?
C1 C7 1.4996(19) . ?
C2 C3 1.370(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.396(3) . ?
C4 H4 0.9500 . ?
C4 C5 1.360(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.385(3) . ?
C6 H6 0.9500 . ?
C7 C8 1.358(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.360(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.379(4) . ?
C10 H10 0.9500 . ?
C10 C11 1.358(4) . ?
C11 H11 0.9500 . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C19 Cr P 175.78(5) . . ?
C19 Cr C20 88.49(7) . . ?
C19 Cr C21 89.62(6) . . ?
C19 Cr C22 87.97(6) . . ?
C19 Cr C23 86.63(7) . . ?
C20 Cr P 92.08(5) . . ?
C20 Cr C21 89.70(8) . . ?
C21 Cr P 94.56(4) . . ?
C22 Cr P 91.62(4) . . ?
C22 Cr C20 175.78(7) . . ?
C22 Cr C21 87.97(7) . . ?
C23 Cr P 89.22(5) . . ?
C23 Cr C20 87.74(8) . . ?
C23 Cr C21 175.52(7) . . ?
C23 Cr C22 94.35(7) . . ?
O1 P Cr 116.88(4) . . ?
O1 P C1 49.62(6) . . ?
O1 P C12 105.78(6) . . ?
C1 P Cr 124.16(5) . . ?
C12 P Cr 126.19(5) . . ?
C12 P C1 108.04(6) . . ?
C13 Si1 C12 110.98(6) . . ?
C13 Si1 C15 109.79(8) . . ?
C14 Si1 C12 113.85(7) . . ?
C14 Si1 C13 108.69(8) . . ?
C14 Si1 C15 107.76(8) . . ?
C15 Si1 C12 105.65(7) . . ?
C16 Si2 C12 115.20(7) . . ?
C16 Si2 C17 109.36(8) . . ?
C17 Si2 C12 106.26(7) . . ?
C18 Si2 C12 108.59(7) . . ?
C18 Si2 C16 108.58(8) . . ?
C18 Si2 C17 108.68(7) . . ?
C1 O1 P 69.87(7) . . ?
C2 N1 C6 117.84(16) . . ?
C7 N2 C11 116.77(17) . . ?
O1 C1 P 60.50(7) . . ?
O1 C1 C2 114.14(12) . . ?
O1 C1 C7 113.75(11) . . ?
C2 C1 P 123.05(10) . . ?
C7 C1 P 119.61(10) . . ?
C7 C1 C2 113.58(12) . . ?
N1 C2 C1 115.76(13) . . ?
N1 C2 C3 123.50(14) . . ?
C3 C2 C1 120.68(14) . . ?
C2 C3 H3 121.2 . . ?
C2 C3 C4 117.50(18) . . ?
C4 C3 H3 121.2 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.07(18) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.6 . . ?
C4 C5 C6 118.80(16) . . ?
C6 C5 H5 120.6 . . ?
N1 C6 C5 122.27(19) . . ?
N1 C6 H6 118.9 . . ?
C5 C6 H6 118.9 . . ?
N2 C7 C1 118.38(13) . . ?
C8 C7 N2 124.27(16) . . ?
C8 C7 C1 117.35(15) . . ?
C7 C8 H8 121.8 . . ?
C7 C8 C9 116.48(19) . . ?
C9 C8 H8 121.8 . . ?
C8 C9 H9 118.8 . . ?
C8 C9 C10 122.43(18) . . ?
C10 C9 H9 118.8 . . ?
C9 C10 H10 120.9 . . ?
C11 C10 C9 118.18(17) . . ?
C11 C10 H10 120.9 . . ?
N2 C11 H11 119.1 . . ?
C10 C11 N2 121.8(2) . . ?
C10 C11 H11 119.1 . . ?
P C12 Si1 114.47(7) . . ?
P C12 Si2 116.36(7) . . ?
P C12 H12 101.8 . . ?
Si1 C12 H12 101.8 . . ?
Si2 C12 Si1 116.94(7) . . ?
Si2 C12 H12 101.8 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O2 C19 Cr 177.87(15) . . ?
O3 C20 Cr 174.49(15) . . ?
O4 C21 Cr 175.17(14) . . ?
O5 C22 Cr 175.75(14) . . ?
O6 C23 Cr 175.33(15) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cr P O1 C1 -113.28(7) . . . . ?
Cr P C1 O1 98.07(7) . . . . ?
Cr P C1 C2 -160.83(10) . . . . ?
Cr P C1 C7 -4.10(14) . . . . ?
Cr P C12 Si1 78.64(8) . . . . ?
Cr P C12 Si2 -62.71(9) . . . . ?
P Cr C19 O2 -16(5) . . . . ?
P Cr C20 O3 -159(2) . . . . ?
P Cr C21 O4 162.4(18) . . . . ?
P Cr C22 O5 -145(2) . . . . ?
P Cr C23 O6 138(2) . . . . ?
P O1 C1 C2 -115.66(11) . . . . ?
P O1 C1 C7 111.79(11) . . . . ?
P C1 C2 N1 98.60(15) . . . . ?
P C1 C2 C3 -84.30(17) . . . . ?
P C1 C7 N2 -75.58(17) . . . . ?
P C1 C7 C8 104.54(15) . . . . ?
O1 P C1 C2 101.11(14) . . . . ?
O1 P C1 C7 -102.17(13) . . . . ?
O1 P C12 Si1 -139.27(7) . . . . ?
O1 P C12 Si2 79.37(8) . . . . ?
O1 C1 C2 N1 167.99(12) . . . . ?
O1 C1 C2 C3 -14.91(19) . . . . ?
O1 C1 C7 N2 -143.95(14) . . . . ?
O1 C1 C7 C8 36.17(18) . . . . ?
N1 C2 C3 C4 1.3(2) . . . . ?
N2 C7 C8 C9 -1.0(3) . . . . ?
C1 P C12 Si1 -87.29(8) . . . . ?
C1 P C12 Si2 131.35(8) . . . . ?
C1 C2 C3 C4 -175.55(15) . . . . ?
C1 C7 C8 C9 178.90(15) . . . . ?
C2 N1 C6 C5 -0.4(3) . . . . ?
C2 C1 C7 N2 83.23(18) . . . . ?
C2 C1 C7 C8 -96.64(16) . . . . ?
C2 C3 C4 C5 -1.5(3) . . . . ?
C3 C4 C5 C6 0.8(3) . . . . ?
C4 C5 C6 N1 0.1(3) . . . . ?
C6 N1 C2 C1 176.62(14) . . . . ?
C6 N1 C2 C3 -0.4(2) . . . . ?
C7 N2 C11 C10 -2.3(3) . . . . ?
C7 C1 C2 N1 -59.38(17) . . . . ?
C7 C1 C2 C3 117.72(16) . . . . ?
C7 C8 C9 C10 1.4(3) . . . . ?
C8 C9 C10 C11 -2.2(3) . . . . ?
C9 C10 C11 N2 2.7(3) . . . . ?
C11 N2 C7 C1 -178.46(17) . . . . ?
C11 N2 C7 C8 1.4(3) . . . . ?
C12 P O1 C1 100.50(8) . . . . ?
C12 P C1 O1 -95.65(8) . . . . ?
C12 P C1 C2 5.46(14) . . . . ?
C12 P C1 C7 162.19(11) . . . . ?
C13 Si1 C12 P 4.26(10) . . . . ?
C13 Si1 C12 Si2 145.38(8) . . . . ?
C14 Si1 C12 P -118.75(9) . . . . ?
C14 Si1 C12 Si2 22.37(10) . . . . ?
C15 Si1 C12 P 123.20(8) . . . . ?
C15 Si1 C12 Si2 -95.67(9) . . . . ?
C16 Si2 C12 P 75.43(10) . . . . ?
C16 Si2 C12 Si1 -64.96(10) . . . . ?
C17 Si2 C12 P -163.31(8) . . . . ?
C17 Si2 C12 Si1 56.30(9) . . . . ?
C18 Si2 C12 P -46.56(10) . . . . ?
C18 Si2 C12 Si1 173.05(8) . . . . ?
C19 Cr P O1 -75.5(7) . . . . ?
C19 Cr P C1 -133.2(7) . . . . ?
C19 Cr P C12 63.0(7) . . . . ?
C19 Cr C20 O3 17(2) . . . . ?
C19 Cr C21 O4 -17.1(19) . . . . ?
C19 Cr C22 O5 39(2) . . . . ?
C19 Cr C23 O6 -43(2) . . . . ?
C20 Cr P O1 22.09(7) . . . . ?
C20 Cr P C1 -35.66(8) . . . . ?
C20 Cr P C12 160.56(8) . . . . ?
C20 Cr C19 O2 -114(5) . . . . ?
C20 Cr C21 O4 -105.6(19) . . . . ?
C20 Cr C22 O5 6(3) . . . . ?
C20 Cr C23 O6 45(2) . . . . ?
C21 Cr P O1 111.96(7) . . . . ?
C21 Cr P C1 54.21(8) . . . . ?
C21 Cr P C12 -109.57(7) . . . . ?
C21 Cr C19 O2 156(5) . . . . ?
C21 Cr C20 O3 107(2) . . . . ?
C21 Cr C22 O5 -51(2) . . . . ?
C21 Cr C23 O6 -10(3) . . . . ?
C22 Cr P O1 -159.95(7) . . . . ?
C22 Cr P C1 142.30(7) . . . . ?
C22 Cr P C12 -21.48(7) . . . . ?
C22 Cr C19 O2 68(5) . . . . ?
C22 Cr C20 O3 50(3) . . . . ?
C22 Cr C21 O4 70.9(19) . . . . ?
C22 Cr C23 O6 -131(2) . . . . ?
C23 Cr P O1 -65.63(7) . . . . ?
C23 Cr P C1 -123.37(8) . . . . ?
C23 Cr P C12 72.84(8) . . . . ?
C23 Cr C19 O2 -26(5) . . . . ?
C23 Cr C20 O3 -70(2) . . . . ?
C23 Cr C21 O4 -50(2) . . . . ?
C23 Cr C22 O5 125(2) . . . . ?

####################################################################### 
# 
# 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_3699f
_database_code_depnum_ccdc_archive 'CCDC 1419692'
_audit_update_record             
;
2015-08-19 deposited with the CCDC.
2015-09-09 downloaded from the CCDC.
;
_audit_creation_date             2014-10-02
_audit_creation_method           
;
Olex2 1.2
(compiled 2014.07.22 svn.r2960 for OlexSys, GUI svn.r4862)
;
_chemical_name_common            ?
_chemical_name_systematic        
;
 ? 
;
_chemical_formula_moiety         'C23 H27 Cl2 N2 O5 P Si2 W Zn'
_chemical_formula_sum            'C23 H27 Cl2 N2 O5 P Si2 W Zn'
_chemical_formula_weight         818.74
_chemical_melting_point          ?
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 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.8490 6.8722 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 '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'
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 'x, y, z'
2 '-x, -y, -z'

_cell_length_a                   8.7858(8)
_cell_length_b                   10.8025(10)
_cell_length_c                   17.9022(15)
_cell_angle_alpha                77.250(3)
_cell_angle_beta                 86.378(4)
_cell_angle_gamma                66.964(3)
_cell_volume                     1524.5(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    6951
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.15
_cell_measurement_theta_min      2.61
_exptl_absorpt_coefficient_mu    4.897
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.6065
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
wR2(int) was 0.0794 before and 0.0406 after correction.
The Ratio of minimum to maximum transmission is 0.8130.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.784
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             800
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.02
_exptl_special_details           
;
 ? 
;
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0488
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            19463
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         3.68
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker X8-KappaApexII'
_diffrn_measurement_method       'fine slicing ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         0
_reflns_number_gt                6210
_reflns_number_total             7275
_reflns_threshold_expression     >2sigma(I)
_computing_cell_refinement       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.272
_refine_diff_density_min         -1.182
_refine_diff_density_rms         0.152
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         7275
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0309
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0255P)²+2.2822P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0638
_refine_ls_wR_factor_ref         0.0672
_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 > 2sigma(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. 
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12)
2.b Me refined with riding coordinates:
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C), C16(H16A,H16B,
 H16C), C17(H17A,H17B,H17C)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11)
2.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
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_calc_flag
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_refinement_flags_posn
W W 0.878996(19) 0.800648(17) 0.651815(9) 0.01289(5) Uani 1 d . . .
Zn Zn 0.78946(6) 0.78860(5) 0.95885(3) 0.01551(10) Uani 1 d . . .
Cl1 Cl 0.63530(12) 0.71737(11) 0.89977(6) 0.0227(2) Uani 1 d . . .
Cl2 Cl 0.79636(14) 0.73339(11) 1.08548(6) 0.0249(2) Uani 1 d . . .
P P 0.82606(12) 0.97288(10) 0.73170(6) 0.0126(2) Uani 1 d . . .
Si1 Si 0.75263(14) 1.27879(11) 0.64892(7) 0.0171(2) Uani 1 d . . .
Si2 Si 0.45222(13) 1.17297(12) 0.69186(7) 0.0177(2) Uani 1 d . . .
O1 O 0.9147(5) 0.5862(3) 0.55094(19) 0.0357(8) Uani 1 d . . .
O2 O 1.2685(4) 0.7146(3) 0.63600(17) 0.0247(7) Uani 1 d . . .
O3 O 0.9643(4) 0.5493(3) 0.79713(17) 0.0280(7) Uani 1 d . . .
O4 O 0.5111(4) 0.8129(4) 0.6700(2) 0.0393(9) Uani 1 d . . .
O5 O 0.8105(4) 1.0208(3) 0.49453(17) 0.0281(7) Uani 1 d . . .
N1 N 0.7649(4) 0.9909(3) 0.93405(19) 0.0164(7) Uani 1 d . . .
N2 N 1.0221(4) 0.7226(3) 0.91293(18) 0.0133(7) Uani 1 d . . .
C1 C 0.9118(5) 0.9392(4) 0.8190(2) 0.0146(8) Uani 1 d . . .
C2 C 0.8494(5) 1.0310(4) 0.8746(2) 0.0140(8) Uani 1 d . . .
C3 C 0.8770(5) 1.1523(4) 0.8665(2) 0.0190(9) Uani 1 d . . .
H3 H 0.9415 1.1772 0.8259 0.023 Uiso 1 calc . . R
C4 C 0.8082(5) 1.2357(4) 0.9188(2) 0.0217(9) Uani 1 d . . .
H4 H 0.8252 1.3186 0.9142 0.026 Uiso 1 calc . . R
C5 C 0.7157(5) 1.1983(4) 0.9772(2) 0.0210(9) Uani 1 d . . .
H5 H 0.6633 1.2566 1.0118 0.025 Uiso 1 calc . . R
C6 C 0.7003(5) 1.0731(4) 0.9843(2) 0.0190(9) Uani 1 d . . .
H6 H 0.6419 1.0442 1.0265 0.023 Uiso 1 calc . . R
C7 C 1.0494(5) 0.8040(4) 0.8486(2) 0.0138(8) Uani 1 d . . .
C8 C 1.2025(5) 0.7643(4) 0.8131(2) 0.0174(8) Uani 1 d . . .
H8 H 1.2216 0.8236 0.7692 0.021 Uiso 1 calc . . R
C9 C 1.3262(5) 0.6375(4) 0.8425(2) 0.0193(9) Uani 1 d . . .
H9 H 1.4302 0.6083 0.8186 0.023 Uiso 1 calc . . R
C10 C 1.2958(5) 0.5545(4) 0.9071(2) 0.0196(9) Uani 1 d . . .
H10 H 1.3782 0.4668 0.9281 0.024 Uiso 1 calc . . R
C11 C 1.1441(5) 0.6004(4) 0.9410(2) 0.0182(9) Uani 1 d . . .
H11 H 1.1249 0.5434 0.9860 0.022 Uiso 1 calc . . R
C12 C 0.6739(5) 1.1485(4) 0.7126(2) 0.0142(8) Uani 1 d . . .
H12 H 0.6653 1.1738 0.7636 0.017 Uiso 1 calc . . R
C13 C 0.9810(5) 1.2028(5) 0.6430(3) 0.0247(10) Uani 1 d . . .
H13A H 1.0308 1.1721 0.6947 0.037 Uiso 1 calc . . R
H13B H 1.0191 1.2722 0.6128 0.037 Uiso 1 calc . . R
H13C H 1.0138 1.1240 0.6183 0.037 Uiso 1 calc . . R
C14 C 0.6662(6) 1.3397(5) 0.5495(3) 0.0293(11) Uani 1 d . . .
H14A H 0.6900 1.2605 0.5260 0.044 Uiso 1 calc . . R
H14B H 0.7167 1.4007 0.5196 0.044 Uiso 1 calc . . R
H14C H 0.5462 1.3901 0.5503 0.044 Uiso 1 calc . . R
C15 C 0.6896(6) 1.4299(4) 0.6956(3) 0.0271(10) Uani 1 d . . .
H15A H 0.5692 1.4671 0.7011 0.041 Uiso 1 calc . . R
H15B H 0.7225 1.5012 0.6639 0.041 Uiso 1 calc . . R
H15C H 0.7439 1.4006 0.7463 0.041 Uiso 1 calc . . R
C16 C 0.4187(5) 1.1488(5) 0.5944(2) 0.0233(9) Uani 1 d . . .
H16A H 0.3972 1.2352 0.5568 0.035 Uiso 1 calc . . R
H16B H 0.3237 1.1225 0.5952 0.035 Uiso 1 calc . . R
H16C H 0.5177 1.0762 0.5804 0.035 Uiso 1 calc . . R
C17 C 0.3980(5) 1.0538(5) 0.7709(3) 0.0252(10) Uani 1 d . . .
H17A H 0.4826 0.9604 0.7759 0.038 Uiso 1 calc . . R
H17B H 0.2903 1.0542 0.7593 0.038 Uiso 1 calc . . R
H17C H 0.3927 1.0841 0.8190 0.038 Uiso 1 calc . . R
C18 C 0.3169(5) 1.3537(4) 0.6979(3) 0.0257(10) Uani 1 d . . .
H18A H 0.3323 1.3689 0.7484 0.038 Uiso 1 calc . . GR
H18B H 0.2009 1.3689 0.6904 0.038 Uiso 1 calc . . GR
H18C H 0.3467 1.4181 0.6581 0.038 Uiso 1 calc . . GR
C19 C 0.9048(5) 0.6636(4) 0.5875(2) 0.0216(9) Uani 1 d . . .
C20 C 1.1288(5) 0.7533(4) 0.6417(2) 0.0167(8) Uani 1 d . . .
C21 C 0.9337(5) 0.6413(4) 0.7477(2) 0.0177(9) Uani 1 d . . .
C22 C 0.6390(5) 0.8169(4) 0.6634(3) 0.0231(9) Uani 1 d . . .
C23 C 0.8331(5) 0.9450(4) 0.5532(2) 0.0169(8) Uani 1 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
W P 2.4772(10) . ?
W C19 2.006(4) . ?
W C20 2.055(4) . ?
W C21 2.072(4) . ?
W C22 2.048(4) . ?
W C23 2.023(4) . ?
Zn Cl1 2.2137(11) . ?
Zn Cl2 2.2116(11) . ?
Zn N1 2.058(3) . ?
Zn N2 2.066(3) . ?
P C1 1.681(4) . ?
P C12 1.814(4) . ?
Si1 C12 1.927(4) . ?
Si1 C13 1.853(5) . ?
Si1 C14 1.855(4) . ?
Si1 C15 1.873(4) . ?
Si2 C12 1.910(4) . ?
Si2 C16 1.877(4) . ?
Si2 C17 1.864(4) . ?
Si2 C18 1.870(4) . ?
O1 C19 1.146(5) . ?
O2 C20 1.137(5) . ?
O3 C21 1.130(5) . ?
O4 C22 1.139(5) . ?
O5 C23 1.155(5) . ?
N1 C2 1.349(5) . ?
N1 C6 1.347(5) . ?
N2 C7 1.357(5) . ?
N2 C11 1.346(5) . ?
C1 C2 1.489(5) . ?
C1 C7 1.494(5) . ?
C2 C3 1.399(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.389(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.370(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.388(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.399(5) . ?
C8 H8 0.9500 . ?
C8 C9 1.387(6) . ?
C9 H9 0.9500 . ?
C9 C10 1.381(6) . ?
C10 H10 0.9500 . ?
C10 C11 1.379(6) . ?
C11 H11 0.9500 . ?
C12 H12 1.0000 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C19 W P 175.96(13) . . ?
C19 W C20 87.57(17) . . ?
C19 W C21 88.39(16) . . ?
C19 W C22 85.74(17) . . ?
C19 W C23 87.33(16) . . ?
C20 W P 96.47(11) . . ?
C20 W C21 87.88(16) . . ?
C21 W P 91.73(11) . . ?
C22 W P 90.24(12) . . ?
C22 W C20 171.39(16) . . ?
C22 W C21 86.52(17) . . ?
C23 W P 92.63(11) . . ?
C23 W C20 90.63(16) . . ?
C23 W C21 175.52(16) . . ?
C23 W C22 94.46(17) . . ?
Cl2 Zn Cl1 116.27(4) . . ?
N1 Zn Cl1 121.72(10) . . ?
N1 Zn Cl2 104.00(10) . . ?
N1 Zn N2 92.69(13) . . ?
N2 Zn Cl1 107.14(9) . . ?
N2 Zn Cl2 112.76(9) . . ?
C1 P W 124.71(14) . . ?
C1 P C12 108.13(19) . . ?
C12 P W 126.81(13) . . ?
C13 Si1 C12 110.69(18) . . ?
C13 Si1 C14 107.4(2) . . ?
C13 Si1 C15 109.5(2) . . ?
C14 Si1 C12 113.9(2) . . ?
C14 Si1 C15 108.8(2) . . ?
C15 Si1 C12 106.47(19) . . ?
C16 Si2 C12 114.08(19) . . ?
C17 Si2 C12 106.63(19) . . ?
C17 Si2 C16 112.8(2) . . ?
C17 Si2 C18 108.2(2) . . ?
C18 Si2 C12 106.94(19) . . ?
C18 Si2 C16 107.9(2) . . ?
C2 N1 Zn 117.8(3) . . ?
C6 N1 Zn 121.7(3) . . ?
C6 N1 C2 118.7(4) . . ?
C7 N2 Zn 117.8(2) . . ?
C11 N2 Zn 123.5(3) . . ?
C11 N2 C7 118.6(3) . . ?
C2 C1 P 124.2(3) . . ?
C2 C1 C7 115.3(3) . . ?
C7 C1 P 120.3(3) . . ?
N1 C2 C1 116.4(3) . . ?
N1 C2 C3 121.3(4) . . ?
C3 C2 C1 122.2(4) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 C2 118.7(4) . . ?
C4 C3 H3 120.6 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0(4) . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.8 . . ?
C4 C5 C6 118.3(4) . . ?
C6 C5 H5 120.8 . . ?
N1 C6 C5 122.7(4) . . ?
N1 C6 H6 118.6 . . ?
C5 C6 H6 118.6 . . ?
N2 C7 C1 117.3(3) . . ?
N2 C7 C8 121.0(3) . . ?
C8 C7 C1 121.7(4) . . ?
C7 C8 H8 120.2 . . ?
C9 C8 C7 119.5(4) . . ?
C9 C8 H8 120.2 . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 118.9(4) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 H10 120.4 . . ?
C11 C10 C9 119.1(4) . . ?
C11 C10 H10 120.4 . . ?
N2 C11 C10 122.8(4) . . ?
N2 C11 H11 118.6 . . ?
C10 C11 H11 118.6 . . ?
P C12 Si1 113.8(2) . . ?
P C12 Si2 116.5(2) . . ?
P C12 H12 102.5 . . ?
Si1 C12 H12 102.5 . . ?
Si2 C12 Si1 115.96(19) . . ?
Si2 C12 H12 102.5 . . ?
Si1 C13 H13A 109.5 . . ?
Si1 C13 H13B 109.5 . . ?
Si1 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
Si1 C14 H14A 109.5 . . ?
Si1 C14 H14B 109.5 . . ?
Si1 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
Si1 C15 H15A 109.5 . . ?
Si1 C15 H15B 109.5 . . ?
Si1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
Si2 C16 H16A 109.5 . . ?
Si2 C16 H16B 109.5 . . ?
Si2 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
Si2 C17 H17A 109.5 . . ?
Si2 C17 H17B 109.5 . . ?
Si2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
Si2 C18 H18A 109.5 . . ?
Si2 C18 H18B 109.5 . . ?
Si2 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
O1 C19 W 178.0(4) . . ?
O2 C20 W 173.4(4) . . ?
O3 C21 W 175.9(3) . . ?
O4 C22 W 173.5(4) . . ?
O5 C23 W 175.7(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
W P C1 C2 -163.7(3) . . . . ?
W P C1 C7 10.1(4) . . . . ?
W P C12 Si1 -87.2(2) . . . . ?
W P C12 Si2 51.8(3) . . . . ?
Zn N1 C2 C1 17.5(4) . . . . ?
Zn N1 C2 C3 -162.2(3) . . . . ?
Zn N1 C6 C5 165.2(3) . . . . ?
Zn N2 C7 C1 3.7(4) . . . . ?
Zn N2 C7 C8 -178.3(3) . . . . ?
Zn N2 C11 C10 176.3(3) . . . . ?
Cl1 Zn N1 C2 -85.3(3) . . . . ?
Cl1 Zn N1 C6 110.2(3) . . . . ?
Cl1 Zn N2 C7 86.3(3) . . . . ?
Cl1 Zn N2 C11 -89.9(3) . . . . ?
Cl2 Zn N1 C2 141.1(3) . . . . ?
Cl2 Zn N1 C6 -23.5(3) . . . . ?
Cl2 Zn N2 C7 -144.5(2) . . . . ?
Cl2 Zn N2 C11 39.2(3) . . . . ?
P W C19 O1 0(12) . . . . ?
P W C20 O2 147(3) . . . . ?
P W C21 O3 175(5) . . . . ?
P W C22 O4 -144(4) . . . . ?
P W C23 O5 170(5) . . . . ?
P C1 C2 N1 104.3(4) . . . . ?
P C1 C2 C3 -76.0(5) . . . . ?
P C1 C7 N2 -118.0(3) . . . . ?
P C1 C7 C8 64.0(5) . . . . ?
N1 Zn N2 C7 -38.1(3) . . . . ?
N1 Zn N2 C11 145.6(3) . . . . ?
N1 C2 C3 C4 -3.3(6) . . . . ?
N2 Zn N1 C2 26.8(3) . . . . ?
N2 Zn N1 C6 -137.8(3) . . . . ?
N2 C7 C8 C9 2.4(6) . . . . ?
C1 P C12 Si1 99.4(2) . . . . ?
C1 P C12 Si2 -121.6(2) . . . . ?
C1 C2 C3 C4 177.1(4) . . . . ?
C1 C7 C8 C9 -179.7(4) . . . . ?
C2 N1 C6 C5 0.7(6) . . . . ?
C2 C1 C7 N2 56.3(5) . . . . ?
C2 C1 C7 C8 -121.7(4) . . . . ?
C2 C3 C4 C5 0.1(6) . . . . ?
C3 C4 C5 C6 3.2(6) . . . . ?
C4 C5 C6 N1 -3.7(6) . . . . ?
C6 N1 C2 C1 -177.5(3) . . . . ?
C6 N1 C2 C3 2.9(5) . . . . ?
C7 N2 C11 C10 0.1(6) . . . . ?
C7 C1 C2 N1 -69.9(4) . . . . ?
C7 C1 C2 C3 109.8(4) . . . . ?
C7 C8 C9 C10 -1.1(6) . . . . ?
C8 C9 C10 C11 -0.6(6) . . . . ?
C9 C10 C11 N2 1.2(6) . . . . ?
C11 N2 C7 C1 -179.8(3) . . . . ?
C11 N2 C7 C8 -1.8(5) . . . . ?
C12 P C1 C2 9.8(4) . . . . ?
C12 P C1 C7 -176.4(3) . . . . ?
C13 Si1 C12 P -14.9(3) . . . . ?
C13 Si1 C12 Si2 -154.1(2) . . . . ?
C14 Si1 C12 P 106.2(2) . . . . ?
C14 Si1 C12 Si2 -33.0(3) . . . . ?
C15 Si1 C12 P -133.9(2) . . . . ?
C15 Si1 C12 Si2 86.9(2) . . . . ?
C16 Si2 C12 P -74.1(3) . . . . ?
C16 Si2 C12 Si1 64.0(3) . . . . ?
C17 Si2 C12 P 51.1(3) . . . . ?
C17 Si2 C12 Si1 -170.8(2) . . . . ?
C18 Si2 C12 P 166.7(2) . . . . ?
C18 Si2 C12 Si1 -55.2(3) . . . . ?
C19 W P C1 118.5(17) . . . . ?
C19 W P C12 -53.8(17) . . . . ?
C19 W C20 O2 -33(3) . . . . ?
C19 W C21 O3 -1(5) . . . . ?
C19 W C22 O4 37(4) . . . . ?
C19 W C23 O5 -14(5) . . . . ?
C20 W P C1 -61.2(2) . . . . ?
C20 W P C12 126.5(2) . . . . ?
C20 W C19 O1 180(100) . . . . ?
C20 W C21 O3 -89(5) . . . . ?
C20 W C22 O4 -2(4) . . . . ?
C20 W C23 O5 74(5) . . . . ?
C21 W P C1 26.9(2) . . . . ?
C21 W P C12 -145.5(2) . . . . ?
C21 W C19 O1 92(11) . . . . ?
C21 W C20 O2 55(3) . . . . ?
C21 W C22 O4 -52(4) . . . . ?
C21 W C23 O5 3(6) . . . . ?
C22 W P C1 113.4(2) . . . . ?
C22 W P C12 -58.9(2) . . . . ?
C22 W C19 O1 5(11) . . . . ?
C22 W C20 O2 6(4) . . . . ?
C22 W C21 O3 85(5) . . . . ?
C22 W C23 O5 -99(5) . . . . ?
C23 W P C1 -152.1(2) . . . . ?
C23 W P C12 35.5(2) . . . . ?
C23 W C19 O1 -89(11) . . . . ?
C23 W C20 O2 -121(3) . . . . ?
C23 W C21 O3 -18(7) . . . . ?
C23 W C22 O4 124(4) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
