# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2021

####################################################################### 
# 
# 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_5820f
_database_code_depnum_ccdc_archive 'CCDC 2021629'
loop_
_audit_author_name
_audit_author_address
'Gregor Schnakenburg'
;University of Bonn
Germany
;
_audit_update_record             
;
2020-12-23 deposited with the CCDC.	2021-01-19 downloaded from the CCDC.
;
_audit_creation_date             2020-12-23
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        AS-358
_chemical_formula_moiety         'C39 H47 N O10 P2 W2'
_chemical_formula_sum            'C39 H47 N O10 P2 W2'
_chemical_formula_weight         1119.41
_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                   9.8761(18)
_cell_length_b                   10.9209(19)
_cell_length_c                   12.138(2)
_cell_angle_alpha                67.727(5)
_cell_angle_beta                 66.395(5)
_cell_angle_gamma                70.170(5)
_cell_volume                     1082.7(3)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    5559
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.84
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.899
_shelx_estimated_absorpt_T_min   0.395
_exptl_absorpt_coefficient_mu    5.435
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.4878
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1344 before and 0.0820 after correction. The Ratio of minimum to maximum transmission is 0.6538. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             546
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1006
_diffrn_reflns_av_unetI/netI     0.0675
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            30838
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         2.493
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker X8-KappaApexII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4401
_reflns_number_total             5213
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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         2.249
_refine_diff_density_min         -1.969
_refine_diff_density_rms         0.196
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         5213
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0420
_refine_ls_restrained_S_all      1.049
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0278P)²+4.9975P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0884
_refine_ls_wR_factor_ref         0.0949
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups, All P(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(O5) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
3. Others
 Fixed Sof: H(0.5) N(0.5) HA(0.5) C15(0.5) H15A(0.5) H15B(0.5) H15C(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 N(HA), C2(H2), C4(H4), C6(H6)
4.b Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C15(H15A,H15B,H15C)
;
_atom_sites_solution_hydrogens   mixed
_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
W W 0.59110(3) 0.75023(3) 0.72725(2) 0.01936(8) Uani 1 1 d . . . . .
P P 0.5183(2) 0.98225(18) 0.59100(15) 0.0278(4) Uani 1 1 d . . . . .
H H 0.629(18) 1.086(17) 0.524(15) 0.033 Uiso 0.5 1 d R . P A 2
O1 O 0.6841(7) 0.4760(5) 0.9225(5) 0.0464(14) Uani 1 1 d . . . . .
O2 O 0.9377(5) 0.7700(6) 0.5977(5) 0.0464(14) Uani 1 1 d . . . . .
O3 O 0.5515(6) 0.9075(5) 0.9155(5) 0.0396(13) Uani 1 1 d . . . . .
O4 O 0.2443(6) 0.7382(6) 0.8553(5) 0.0412(13) Uani 1 1 d . . . . .
O5 O 0.6475(8) 0.5746(7) 0.5497(7) 0.0715(19) Uani 1 1 d . U . . .
N N 0.6618(12) 1.0691(12) 0.5612(10) 0.021(2) Uani 0.5 1 d . . P B 1
HA H 0.7316 1.0225 0.5983 0.026 Uiso 0.5 1 calc R . P B 1
C1 C 0.3444(7) 1.0877(6) 0.6664(5) 0.0230(13) Uani 1 1 d . . . . .
C2 C 0.3508(7) 1.1832(6) 0.7131(6) 0.0252(14) Uani 1 1 d . . . . .
H2 H 0.4462 1.1969 0.7014 0.030 Uiso 1 1 calc R . . . .
C3 C 0.2179(7) 1.2587(6) 0.7769(5) 0.0230(13) Uani 1 1 d . . . . .
C4 C 0.0805(7) 1.2355(6) 0.7931(5) 0.0222(13) Uani 1 1 d . . . . .
H4 H -0.0103 1.2872 0.8363 0.027 Uiso 1 1 calc R . . . .
C5 C 0.0700(7) 1.1396(7) 0.7487(6) 0.0250(13) Uani 1 1 d . . . . .
C6 C 0.2053(7) 1.0668(6) 0.6838(5) 0.0252(14) Uani 1 1 d . . . . .
H6 H 0.2021 1.0017 0.6511 0.030 Uiso 1 1 calc R . . . .
C7 C 0.2188(7) 1.3675(7) 0.8269(6) 0.0266(14) Uani 1 1 d . . . . .
C8 C 0.3790(8) 1.3771(8) 0.8039(8) 0.0388(18) Uani 1 1 d . . . . .
H8A H 0.4335 1.2897 0.8456 0.058 Uiso 1 1 calc GR . . . .
H8B H 0.3739 1.4476 0.8377 0.058 Uiso 1 1 calc GR . . . .
H8C H 0.4324 1.4002 0.7136 0.058 Uiso 1 1 calc GR . . . .
C9 C 0.1362(9) 1.5053(7) 0.7603(7) 0.0385(17) Uani 1 1 d . . . . .
H9A H 0.1899 1.5268 0.6700 0.058 Uiso 1 1 calc GR . . . .
H9B H 0.1334 1.5758 0.7930 0.058 Uiso 1 1 calc GR . . . .
H9C H 0.0324 1.5012 0.7752 0.058 Uiso 1 1 calc GR . . . .
C10 C 0.1378(8) 1.3353(7) 0.9683(6) 0.0307(15) Uani 1 1 d . . . . .
H10A H 0.0324 1.3347 0.9852 0.046 Uiso 1 1 calc GR . . . .
H10B H 0.1403 1.4046 0.9999 0.046 Uiso 1 1 calc GR . . . .
H10C H 0.1890 1.2461 1.0103 0.046 Uiso 1 1 calc GR . . . .
C11 C -0.0841(8) 1.1171(8) 0.7733(7) 0.0336(16) Uani 1 1 d . . . . .
C12 C -0.1813(9) 1.2507(9) 0.7138(9) 0.049(2) Uani 1 1 d . . . . .
H12A H -0.1927 1.3213 0.7500 0.073 Uiso 1 1 calc GR . . . .
H12B H -0.2814 1.2368 0.7303 0.073 Uiso 1 1 calc GR . . . .
H12C H -0.1316 1.2788 0.6231 0.073 Uiso 1 1 calc GR . . . .
C13 C -0.1628(9) 1.0727(10) 0.9151(7) 0.049(2) Uani 1 1 d . . . . .
H13A H -0.1013 0.9878 0.9531 0.073 Uiso 1 1 calc GR . . . .
H13B H -0.2627 1.0588 0.9311 0.073 Uiso 1 1 calc GR . . . .
H13C H -0.1747 1.1432 0.9518 0.073 Uiso 1 1 calc GR . . . .
C14 C -0.0736(8) 1.0080(7) 0.7183(7) 0.0334(16) Uani 1 1 d . . . . .
H14A H -0.0259 1.0354 0.6273 0.050 Uiso 1 1 calc GR . . . .
H14B H -0.1756 0.9967 0.7371 0.050 Uiso 1 1 calc GR . . . .
H14C H -0.0127 0.9218 0.7553 0.050 Uiso 1 1 calc GR . . . .
C15 C 0.6762(13) 1.2076(12) 0.4827(10) 0.020(2) Uani 0.5 1 d . . P B 1
H15A H 0.7364 1.2060 0.3963 0.030 Uiso 0.5 1 calc GR . P B 1
H15B H 0.7266 1.2435 0.5150 0.030 Uiso 0.5 1 calc GR . P B 1
H15C H 0.5753 1.2656 0.4845 0.030 Uiso 0.5 1 calc GR . P B 1
C16 C 0.6502(8) 0.5754(7) 0.8509(6) 0.0327(16) Uani 1 1 d . . . . .
C17 C 0.8117(8) 0.7625(7) 0.6429(6) 0.0324(16) Uani 1 1 d . . . . .
C18 C 0.5655(7) 0.8520(7) 0.8475(6) 0.0272(14) Uani 1 1 d . . . . .
C19 C 0.3691(8) 0.7420(6) 0.8080(5) 0.0243(13) Uani 1 1 d . . . . .
C20 C 0.6236(10) 0.6420(7) 0.6120(6) 0.045(2) 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
W P 2.4925(17) . ?
W C16 2.003(8) . ?
W C17 2.030(7) . ?
W C18 2.043(6) . ?
W C19 2.030(7) . ?
W C20 2.023(7) . ?
P P 2.248(3) 2_676 ?
P N 1.811(11) . ?
P C1 1.820(6) . ?
O1 C16 1.148(8) . ?
O2 C17 1.160(8) . ?
O3 C18 1.138(8) . ?
O4 C19 1.140(8) . ?
O5 C20 1.154(9) . ?
N C15 1.470(16) . ?
C1 C2 1.390(9) . ?
C1 C6 1.388(9) . ?
C2 C3 1.392(8) . ?
C3 C4 1.388(9) . ?
C3 C7 1.530(9) . ?
C4 C5 1.394(9) . ?
C5 C6 1.396(8) . ?
C5 C11 1.517(9) . ?
C7 C8 1.526(9) . ?
C7 C9 1.536(9) . ?
C7 C10 1.531(9) . ?
C11 C12 1.543(11) . ?
C11 C13 1.534(10) . ?
C11 C14 1.530(9) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C16 W P 172.8(2) . . ?
C16 W C17 90.2(3) . . ?
C16 W C18 89.0(3) . . ?
C16 W C19 91.2(3) . . ?
C16 W C20 88.5(3) . . ?
C17 W P 88.98(19) . . ?
C17 W C18 90.9(3) . . ?
C17 W C19 178.6(3) . . ?
C18 W P 83.8(2) . . ?
C19 W P 89.63(18) . . ?
C19 W C18 89.3(2) . . ?
C20 W P 98.7(2) . . ?
C20 W C17 87.9(3) . . ?
C20 W C18 177.2(3) . . ?
C20 W C19 91.9(3) . . ?
P P W 122.38(12) 2_676 . ?
N P W 105.3(4) . . ?
N P P 109.0(3) . 2_676 ?
N P C1 102.8(4) . . ?
C1 P W 115.0(2) . . ?
C1 P P 100.8(2) . 2_676 ?
C15 N P 128.1(8) . . ?
C2 C1 P 120.1(5) . . ?
C6 C1 P 119.7(5) . . ?
C6 C1 C2 120.1(6) . . ?
C1 C2 C3 120.2(6) . . ?
C2 C3 C7 122.2(6) . . ?
C4 C3 C2 118.4(6) . . ?
C4 C3 C7 119.3(5) . . ?
C3 C4 C5 122.9(6) . . ?
C4 C5 C6 117.3(6) . . ?
C4 C5 C11 119.8(6) . . ?
C6 C5 C11 122.9(6) . . ?
C1 C6 C5 121.1(6) . . ?
C3 C7 C9 108.5(6) . . ?
C3 C7 C10 109.9(5) . . ?
C8 C7 C3 112.4(5) . . ?
C8 C7 C9 108.5(6) . . ?
C8 C7 C10 107.9(6) . . ?
C10 C7 C9 109.7(6) . . ?
C5 C11 C12 109.2(6) . . ?
C5 C11 C13 109.4(6) . . ?
C5 C11 C14 112.6(5) . . ?
C13 C11 C12 109.4(6) . . ?
C14 C11 C12 108.1(6) . . ?
C14 C11 C13 108.1(6) . . ?
O1 C16 W 179.2(6) . . ?
O2 C17 W 178.1(6) . . ?
O3 C18 W 179.2(6) . . ?
O4 C19 W 178.6(6) . . ?
O5 C20 W 176.1(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_6131
_database_code_depnum_ccdc_archive 'CCDC 2021631'
loop_
_audit_author_name
_audit_author_address
'Gregor Schnakenburg'
;University of Bonn
Germany
;
_audit_update_record             
;
2020-12-23 deposited with the CCDC.	2021-01-19 downloaded from the CCDC.
;
_audit_creation_date             2020-12-23
_audit_creation_method           
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        AS-457
_chemical_formula_moiety         'C38 H43 O11 P2 W2, C4 H12 N, C5 H12'
_chemical_formula_sum            'C47 H67 N O11 P2 W2'
_chemical_formula_weight         1251.65
_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                   10.9081(5)
_cell_length_b                   12.0080(5)
_cell_length_c                   21.9058(10)
_cell_angle_alpha                78.880(4)
_cell_angle_beta                 82.328(4)
_cell_angle_gamma                72.568(3)
_cell_volume                     2677.3(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    38478
_cell_measurement_temperature    123
_cell_measurement_theta_max      29.63
_cell_measurement_theta_min      2.65
_shelx_estimated_absorpt_T_max   0.504
_shelx_estimated_absorpt_T_min   0.300
_exptl_absorpt_coefficient_mu    4.406
_exptl_absorpt_correction_T_max  0.6399
_exptl_absorpt_correction_T_min  0.3896
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE XRed 1.15'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plank
_exptl_crystal_F_000             1244
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
30 -1 7 0.0646
30 18 21 0.1157
20 -30 -19 0.0917
6 -13 -30 0.0833
29 1 -30 0.0831
-2 1 30 0.1278
-30 1 -3 0.0644
-16 18 -30 0.1245
-7 13 30 0.0769
-2 -30 -23 0.1164
0 -2 -30 0.1385

_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_av_unetI/netI     0.0249
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            17719
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_min         2.823
_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 0.979
_diffrn_measured_fraction_theta_max 0.979
_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
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8701
_reflns_number_total             9493
_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  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_refine_diff_density_max         1.281
_refine_diff_density_min         -1.017
_refine_diff_density_rms         0.095
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     621
_refine_ls_number_reflns         9493
_refine_ls_number_restraints     76
_refine_ls_R_factor_all          0.0265
_refine_ls_R_factor_gt           0.0234
_refine_ls_restrained_S_all      1.058
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0345P)²+3.7948P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0600
_refine_ls_wR_factor_ref         0.0613
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C46-C45
 1.5 with sigma of 0.002
 C46-C47 = C45-C44 = C43-C44
 1.5 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
C47 \\sim C46 \\sim C45 \\sim C44 \\sim C43: within 2A with sigma of 0.001 and
sigma for terminal atoms of 0.002
Uanis(C8) \\sim Ueq, Uanis(C8S) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C9S)
\\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C10S) \\sim Ueq: with sigma of 0.002 and
sigma for terminal atoms of 0.004
Uanis(C46) \\sim Ueq, Uanis(C45) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
4. Others
 Sof(C8S)=Sof(H8SA)=Sof(H8SB)=Sof(H8SC)=Sof(C9S)=Sof(H9SA)=Sof(H9SB)=Sof(H9SC)=
 Sof(C10S)=Sof(H10D)=Sof(H10E)=Sof(H10F)=1-FVAR(1)
 Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(H9C)=
 Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(1)
5.a Secondary CH2 refined with riding coordinates:
 C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2A), C4(H4), C6(H6), C16(H16), C18(H18), C20(H20)
5.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C8S(H8SA,H8SB,H8SC), C9(H9A,H9B,H9C), C9S(H9SA,H9SB,H9SC),
 C10(H10A,H10B,H10C), C10S(H10D,H10E,H10F), C12(H12A,H12B,H12C), C13(H13A,H13B,
 H13C), C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C24(H24A,
 H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C),
 N(HA,HB,HC), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C42(H42A,H42B,H42C),
 C43(H43A,H43B,H43C), C47(H47A,H47B,H47C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.39848(2) 0.84610(2) 0.34689(2) 0.01634(5) Uani 1 1 d . . . . .
W2 W 0.01386(2) 0.77134(2) 0.40685(2) 0.01645(5) Uani 1 1 d . . . . .
P1 P 0.19328(8) 0.80277(7) 0.32021(4) 0.01464(16) Uani 1 1 d . . . . .
P2 P 0.27909(8) 0.63645(7) 0.28510(4) 0.01677(17) Uani 1 1 d . . . . .
H2 H 0.360(4) 0.666(3) 0.2351(17) 0.021(9) Uiso 1 1 d . . . . .
O1 O 0.3486(2) 0.5407(2) 0.33377(11) 0.0219(5) Uani 1 1 d . . . . .
O2 O 0.6340(2) 0.9016(2) 0.38983(13) 0.0324(6) Uani 1 1 d . . . . .
O3 O 0.4406(3) 0.6196(2) 0.45292(13) 0.0350(7) Uani 1 1 d . . . . .
O4 O 0.5978(3) 0.6908(3) 0.25484(17) 0.0531(9) Uani 1 1 d . . . . .
O5 O 0.3959(3) 1.0708(3) 0.24297(14) 0.0419(7) Uani 1 1 d . . . . .
O6 O 0.2113(3) 1.0240(3) 0.43230(14) 0.0409(7) Uani 1 1 d . . . . .
O7 O -0.2132(3) 0.7590(2) 0.50919(13) 0.0322(6) Uani 1 1 d . . . . .
O8 O -0.1200(3) 1.0495(2) 0.37929(13) 0.0361(6) Uani 1 1 d . . . . .
O9 O 0.1629(3) 0.7996(3) 0.51491(13) 0.0443(8) Uani 1 1 d . . . . .
O10 O 0.1353(3) 0.4972(3) 0.45123(15) 0.0476(9) Uani 1 1 d . . . . .
O11 O -0.1548(3) 0.7067(3) 0.31804(14) 0.0387(7) Uani 1 1 d . . . . .
C1 C 0.1717(3) 0.5875(3) 0.24761(15) 0.0191(7) Uani 1 1 d . . . . .
C2 C 0.1249(3) 0.4956(3) 0.27942(16) 0.0219(7) Uani 1 1 d . . . . .
H2A H 0.1441 0.4639 0.3214 0.026 Uiso 1 1 calc R . . . .
C3 C 0.0499(3) 0.4491(3) 0.25040(17) 0.0253(8) Uani 1 1 d . . . . .
C4 C 0.0258(3) 0.4978(3) 0.18875(17) 0.0258(8) Uani 1 1 d . . . . .
H4 H -0.0247 0.4665 0.1682 0.031 Uiso 1 1 calc R . . . .
C5 C 0.0720(3) 0.5901(3) 0.15551(16) 0.0238(7) Uani 1 1 d . . . . .
C6 C 0.1451(3) 0.6360(3) 0.18595(15) 0.0203(7) Uani 1 1 d . . . . .
H6 H 0.1768 0.7000 0.1649 0.024 Uiso 1 1 calc R . . . .
C7 C -0.0024(4) 0.3467(4) 0.2847(2) 0.0365(10) Uani 1 1 d . . . . .
C8 C -0.0683(14) 0.3772(12) 0.3499(5) 0.059(3) Uani 0.554(16) 1 d . U P A 1
H8A H -0.0056 0.3914 0.3735 0.088 Uiso 0.554(16) 1 calc GR . P A 1
H8B H -0.0988 0.3109 0.3731 0.088 Uiso 0.554(16) 1 calc GR . P A 1
H8C H -0.1414 0.4483 0.3439 0.088 Uiso 0.554(16) 1 calc GR . P A 1
C8S C 0.0039(16) 0.3263(12) 0.3519(5) 0.050(3) Uani 0.446(16) 1 d . U P A 2
H8SA H 0.0940 0.2921 0.3618 0.075 Uiso 0.446(16) 1 calc GR . P A 2
H8SB H -0.0461 0.2714 0.3716 0.075 Uiso 0.446(16) 1 calc GR . P A 2
H8SC H -0.0318 0.4015 0.3677 0.075 Uiso 0.446(16) 1 calc GR . P A 2
C9 C 0.1109(11) 0.2354(10) 0.2907(7) 0.066(3) Uani 0.554(16) 1 d . U P A 1
H9A H 0.1559 0.2253 0.2494 0.098 Uiso 0.554(16) 1 calc GR . P A 1
H9B H 0.0793 0.1666 0.3080 0.098 Uiso 0.554(16) 1 calc GR . P A 1
H9C H 0.1705 0.2426 0.3185 0.098 Uiso 0.554(16) 1 calc GR . P A 1
C9S C 0.0815(16) 0.2339(13) 0.2579(9) 0.070(4) Uani 0.446(16) 1 d . U P A 2
H9SA H 0.0715 0.2446 0.2132 0.104 Uiso 0.446(16) 1 calc GR . P A 2
H9SB H 0.0535 0.1652 0.2795 0.104 Uiso 0.446(16) 1 calc GR . P A 2
H9SC H 0.1723 0.2212 0.2643 0.104 Uiso 0.446(16) 1 calc GR . P A 2
C10 C -0.1015(10) 0.3218(9) 0.2519(4) 0.039(2) Uani 0.554(16) 1 d . U P A 1
H10A H -0.1698 0.3951 0.2410 0.059 Uiso 0.554(16) 1 calc GR . P A 1
H10B H -0.1387 0.2635 0.2794 0.059 Uiso 0.554(16) 1 calc GR . P A 1
H10C H -0.0606 0.2904 0.2137 0.059 Uiso 0.554(16) 1 calc GR . P A 1
C10S C -0.1422(16) 0.3733(17) 0.2682(8) 0.069(4) Uani 0.446(16) 1 d . U P A 2
H10D H -0.1939 0.4482 0.2812 0.103 Uiso 0.446(16) 1 calc GR . P A 2
H10E H -0.1784 0.3094 0.2900 0.103 Uiso 0.446(16) 1 calc GR . P A 2
H10F H -0.1435 0.3791 0.2231 0.103 Uiso 0.446(16) 1 calc GR . P A 2
C11 C 0.0470(4) 0.6324(4) 0.08638(17) 0.0313(9) Uani 1 1 d . . . . .
C12 C 0.1258(5) 0.5347(4) 0.0491(2) 0.0490(12) Uani 1 1 d . . . . .
H12A H 0.2175 0.5174 0.0550 0.074 Uiso 1 1 calc GR . . . .
H12B H 0.1123 0.5612 0.0047 0.074 Uiso 1 1 calc GR . . . .
H12C H 0.0979 0.4630 0.0639 0.074 Uiso 1 1 calc GR . . . .
C13 C -0.0976(5) 0.6578(4) 0.0782(2) 0.0424(11) Uani 1 1 d . . . . .
H13A H -0.1230 0.5845 0.0911 0.064 Uiso 1 1 calc GR . . . .
H13B H -0.1134 0.6885 0.0343 0.064 Uiso 1 1 calc GR . . . .
H13C H -0.1482 0.7165 0.1041 0.064 Uiso 1 1 calc GR . . . .
C14 C 0.0859(5) 0.7459(4) 0.06017(19) 0.0399(10) Uani 1 1 d . . . . .
H14A H 0.0401 0.8073 0.0853 0.060 Uiso 1 1 calc GR . . . .
H14B H 0.0633 0.7727 0.0169 0.060 Uiso 1 1 calc GR . . . .
H14C H 0.1790 0.7302 0.0615 0.060 Uiso 1 1 calc GR . . . .
C15 C 0.1327(3) 0.8911(3) 0.24569(15) 0.0168(6) Uani 1 1 d . . . . .
C16 C 0.0016(3) 0.9309(3) 0.23757(15) 0.0170(6) Uani 1 1 d . . . . .
H16 H -0.0575 0.9093 0.2703 0.020 Uiso 1 1 calc R . . . .
C17 C -0.0456(3) 1.0019(3) 0.18264(16) 0.0211(7) Uani 1 1 d . . . . .
C18 C 0.0430(3) 1.0315(3) 0.13564(15) 0.0222(7) Uani 1 1 d . . . . .
H18 H 0.0122 1.0810 0.0983 0.027 Uiso 1 1 calc R . . . .
C19 C 0.1765(3) 0.9916(3) 0.14103(16) 0.0222(7) Uani 1 1 d . . . . .
C20 C 0.2187(3) 0.9211(3) 0.19620(15) 0.0189(7) Uani 1 1 d . . . . .
H20 H 0.3087 0.8921 0.2007 0.023 Uiso 1 1 calc R . . . .
C21 C -0.1918(3) 1.0413(3) 0.17576(17) 0.0265(8) Uani 1 1 d . . . . .
C22 C -0.2323(4) 0.9336(4) 0.1668(3) 0.0497(12) Uani 1 1 d . . . . .
H22A H -0.1916 0.9083 0.1272 0.075 Uiso 1 1 calc GR . . . .
H22B H -0.3262 0.9552 0.1663 0.075 Uiso 1 1 calc GR . . . .
H22C H -0.2048 0.8687 0.2013 0.075 Uiso 1 1 calc GR . . . .
C23 C -0.2663(4) 1.0879(4) 0.23413(19) 0.0381(10) Uani 1 1 d . . . . .
H23A H -0.2511 1.0242 0.2701 0.057 Uiso 1 1 calc GR . . . .
H23B H -0.3586 1.1160 0.2281 0.057 Uiso 1 1 calc GR . . . .
H23C H -0.2369 1.1532 0.2416 0.057 Uiso 1 1 calc GR . . . .
C24 C -0.2283(4) 1.1380(5) 0.1196(2) 0.0493(13) Uani 1 1 d . . . . .
H24A H -0.2001 1.2062 0.1237 0.074 Uiso 1 1 calc GR . . . .
H24B H -0.3220 1.1622 0.1176 0.074 Uiso 1 1 calc GR . . . .
H24C H -0.1862 1.1078 0.0813 0.074 Uiso 1 1 calc GR . . . .
C25 C 0.2676(4) 1.0338(4) 0.08826(17) 0.0316(9) Uani 1 1 d . . . . .
C26 C 0.2447(5) 1.1664(5) 0.0853(2) 0.0501(13) Uani 1 1 d . . . . .
H26A H 0.1532 1.2072 0.0806 0.075 Uiso 1 1 calc GR . . . .
H26B H 0.2968 1.1962 0.0494 0.075 Uiso 1 1 calc GR . . . .
H26C H 0.2693 1.1811 0.1238 0.075 Uiso 1 1 calc GR . . . .
C27 C 0.4090(4) 0.9717(5) 0.0985(2) 0.0493(13) Uani 1 1 d . . . . .
H27A H 0.4288 0.9859 0.1381 0.074 Uiso 1 1 calc GR . . . .
H27B H 0.4635 1.0028 0.0642 0.074 Uiso 1 1 calc GR . . . .
H27C H 0.4257 0.8865 0.0995 0.074 Uiso 1 1 calc GR . . . .
C28 C 0.2411(4) 1.0090(4) 0.02570(17) 0.0373(10) Uani 1 1 d . . . . .
H28A H 0.2546 0.9238 0.0281 0.056 Uiso 1 1 calc GR . . . .
H28B H 0.2999 1.0360 -0.0077 0.056 Uiso 1 1 calc GR . . . .
H28C H 0.1518 1.0513 0.0168 0.056 Uiso 1 1 calc GR . . . .
C29 C 0.5489(3) 0.8804(3) 0.37432(17) 0.0237(7) Uani 1 1 d . . . . .
C30 C 0.4208(4) 0.7014(3) 0.41440(17) 0.0258(8) Uani 1 1 d . . . . .
C31 C 0.5233(3) 0.7442(4) 0.28746(18) 0.0294(8) Uani 1 1 d . . . . .
C32 C 0.3915(4) 0.9904(4) 0.27942(17) 0.0277(8) Uani 1 1 d . . . . .
C33 C 0.2763(3) 0.9586(3) 0.40267(17) 0.0241(8) Uani 1 1 d . . . . .
C34 C -0.1287(3) 0.7619(3) 0.47175(17) 0.0231(7) Uani 1 1 d . . . . .
C35 C -0.0708(3) 0.9500(3) 0.38787(16) 0.0225(7) Uani 1 1 d . . . . .
C36 C 0.1118(3) 0.7937(4) 0.47401(17) 0.0268(8) Uani 1 1 d . . . . .
C37 C 0.0944(3) 0.5967(3) 0.43262(18) 0.0294(8) Uani 1 1 d . . . . .
C38 C -0.0919(3) 0.7323(3) 0.34715(17) 0.0244(8) Uani 1 1 d . . . . .
N N 0.4079(3) 0.3645(3) 0.42999(13) 0.0201(6) Uani 1 1 d . . . . .
HA H 0.3793 0.4259 0.3990 0.024 Uiso 1 1 calc GR . . . .
HB H 0.4482 0.3880 0.4569 0.024 Uiso 1 1 calc GR . . . .
HC H 0.3398 0.3408 0.4509 0.024 Uiso 1 1 calc GR . . . .
C39 C 0.5020(3) 0.2624(3) 0.40190(15) 0.0213(7) Uani 1 1 d . . . . .
C40 C 0.6148(4) 0.3062(4) 0.3703(2) 0.0365(10) Uani 1 1 d . . . . .
H40A H 0.5844 0.3739 0.3376 0.055 Uiso 1 1 calc GR . . . .
H40B H 0.6786 0.2426 0.3516 0.055 Uiso 1 1 calc GR . . . .
H40C H 0.6545 0.3305 0.4012 0.055 Uiso 1 1 calc GR . . . .
C41 C 0.5423(4) 0.1594(3) 0.45462(17) 0.0275(8) Uani 1 1 d . . . . .
H41A H 0.5797 0.1846 0.4861 0.041 Uiso 1 1 calc GR . . . .
H41B H 0.6065 0.0936 0.4379 0.041 Uiso 1 1 calc GR . . . .
H41C H 0.4667 0.1339 0.4738 0.041 Uiso 1 1 calc GR . . . .
C42 C 0.4312(4) 0.2320(4) 0.35547(18) 0.0349(9) Uani 1 1 d . . . . .
H42A H 0.3606 0.2017 0.3776 0.052 Uiso 1 1 calc GR . . . .
H42B H 0.4910 0.1716 0.3331 0.052 Uiso 1 1 calc GR . . . .
H42C H 0.3960 0.3032 0.3256 0.052 Uiso 1 1 calc GR . . . .
C43 C 0.4258(6) 0.3564(6) 0.1655(3) 0.0770(13) Uani 1 1 d D U . . .
H43A H 0.4557 0.3230 0.1270 0.116 Uiso 1 1 calc GR . . . .
H43B H 0.3403 0.4131 0.1611 0.116 Uiso 1 1 calc GR . . . .
H43C H 0.4208 0.2928 0.2004 0.116 Uiso 1 1 calc GR . . . .
C44 C 0.5185(6) 0.4184(6) 0.1779(3) 0.0843(11) Uani 1 1 d D U . . .
H44A H 0.5890 0.3582 0.2000 0.101 Uiso 1 1 calc R . . . .
H44B H 0.4728 0.4739 0.2070 0.101 Uiso 1 1 calc R . . . .
C45 C 0.5789(6) 0.4863(6) 0.1236(3) 0.0888(11) Uani 1 1 d D U . . .
H45A H 0.6474 0.5104 0.1385 0.107 Uiso 1 1 calc R . . . .
H45B H 0.6203 0.4333 0.0927 0.107 Uiso 1 1 calc R . . . .
C46 C 0.4867(6) 0.5942(6) 0.0917(3) 0.0914(11) Uani 1 1 d D U . . .
H46A H 0.4456 0.6480 0.1222 0.110 Uiso 1 1 calc R . . . .
H46B H 0.4180 0.5706 0.0766 0.110 Uiso 1 1 calc R . . . .
C47 C 0.5506(8) 0.6595(7) 0.0375(3) 0.0959(15) Uani 1 1 d D U . . .
H47A H 0.6062 0.6033 0.0114 0.144 Uiso 1 1 calc GR . . . .
H47B H 0.6027 0.7002 0.0531 0.144 Uiso 1 1 calc GR . . . .
H47C H 0.4846 0.7177 0.0126 0.144 Uiso 1 1 calc GR . . . .


_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 2.6052(8) . ?
W1 C29 1.997(4) . ?
W1 C30 2.029(4) . ?
W1 C31 2.047(4) . ?
W1 C32 2.039(4) . ?
W1 C33 2.053(4) . ?
W2 P1 2.5980(8) . ?
W2 C34 1.976(4) . ?
W2 C35 2.049(4) . ?
W2 C36 2.030(4) . ?
W2 C37 2.015(4) . ?
W2 C38 2.055(4) . ?
P1 P2 2.1763(12) . ?
P1 C15 1.851(3) . ?
P2 O1 1.501(2) . ?
P2 C1 1.802(3) . ?
O2 C29 1.140(4) . ?
O3 C30 1.151(5) . ?
O4 C31 1.137(5) . ?
O5 C32 1.137(5) . ?
O6 C33 1.132(5) . ?
O7 C34 1.154(4) . ?
O8 C35 1.144(4) . ?
O9 C36 1.140(5) . ?
O10 C37 1.156(5) . ?
O11 C38 1.136(5) . ?
C1 C2 1.382(5) . ?
C1 C6 1.395(5) . ?
C2 C3 1.391(5) . ?
C3 C4 1.390(5) . ?
C3 C7 1.533(5) . ?
C4 C5 1.392(5) . ?
C5 C6 1.390(5) . ?
C5 C11 1.535(5) . ?
C7 C8 1.569(12) . ?
C7 C8S 1.454(13) . ?
C7 C9 1.522(12) . ?
C7 C9S 1.561(16) . ?
C7 C10 1.503(9) . ?
C7 C10S 1.539(16) . ?
C11 C12 1.536(6) . ?
C11 C13 1.542(6) . ?
C11 C14 1.531(6) . ?
C15 C16 1.390(4) . ?
C15 C20 1.402(5) . ?
C16 C17 1.395(5) . ?
C17 C18 1.386(5) . ?
C17 C21 1.541(5) . ?
C18 C19 1.403(5) . ?
C19 C20 1.382(5) . ?
C19 C25 1.533(5) . ?
C21 C22 1.539(6) . ?
C21 C23 1.528(5) . ?
C21 C24 1.525(5) . ?
C25 C26 1.526(7) . ?
C25 C27 1.525(6) . ?
C25 C28 1.538(5) . ?
N C39 1.518(4) . ?
C39 C40 1.514(5) . ?
C39 C41 1.521(5) . ?
C39 C42 1.512(5) . ?
C43 C44 1.500(2) . ?
C44 C45 1.501(2) . ?
C45 C46 1.495(2) . ?
C46 C47 1.502(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C29 W1 P1 175.35(11) . . ?
C29 W1 C30 89.88(14) . . ?
C29 W1 C31 88.69(14) . . ?
C29 W1 C32 85.83(14) . . ?
C29 W1 C33 89.76(14) . . ?
C30 W1 P1 87.75(10) . . ?
C30 W1 C31 89.34(16) . . ?
C30 W1 C32 175.33(14) . . ?
C30 W1 C33 94.40(15) . . ?
C31 W1 P1 95.28(10) . . ?
C31 W1 C33 175.94(15) . . ?
C32 W1 P1 96.66(10) . . ?
C32 W1 C31 88.72(16) . . ?
C32 W1 C33 87.43(15) . . ?
C33 W1 P1 86.44(10) . . ?
C34 W2 P1 175.24(10) . . ?
C34 W2 C35 88.01(14) . . ?
C34 W2 C36 87.47(14) . . ?
C34 W2 C37 88.80(14) . . ?
C34 W2 C38 87.21(14) . . ?
C35 W2 P1 87.25(9) . . ?
C35 W2 C38 93.90(14) . . ?
C36 W2 P1 92.16(10) . . ?
C36 W2 C35 90.86(15) . . ?
C36 W2 C38 172.73(14) . . ?
C37 W2 P1 95.91(10) . . ?
C37 W2 C35 175.54(14) . . ?
C37 W2 C36 85.89(16) . . ?
C37 W2 C38 89.05(16) . . ?
C38 W2 P1 93.55(10) . . ?
W2 P1 W1 120.78(3) . . ?
P2 P1 W1 100.63(4) . . ?
P2 P1 W2 107.60(4) . . ?
C15 P1 W1 112.65(10) . . ?
C15 P1 W2 114.39(11) . . ?
C15 P1 P2 96.46(11) . . ?
O1 P2 P1 112.02(11) . . ?
O1 P2 C1 111.85(15) . . ?
C1 P2 P1 115.12(11) . . ?
C2 C1 P2 118.7(3) . . ?
C2 C1 C6 121.2(3) . . ?
C6 C1 P2 120.0(3) . . ?
C1 C2 C3 120.5(3) . . ?
C2 C3 C7 121.4(3) . . ?
C4 C3 C2 117.4(3) . . ?
C4 C3 C7 121.2(3) . . ?
C3 C4 C5 123.4(3) . . ?
C4 C5 C11 119.3(3) . . ?
C6 C5 C4 118.0(3) . . ?
C6 C5 C11 122.7(3) . . ?
C5 C6 C1 119.6(3) . . ?
C3 C7 C8 108.6(5) . . ?
C3 C7 C9S 106.4(6) . . ?
C3 C7 C10S 107.8(7) . . ?
C8S C7 C3 113.7(6) . . ?
C8S C7 C9S 109.2(9) . . ?
C8S C7 C10S 110.7(9) . . ?
C9 C7 C3 107.4(5) . . ?
C9 C7 C8 112.2(7) . . ?
C10 C7 C3 114.8(4) . . ?
C10 C7 C8 106.9(6) . . ?
C10 C7 C9 107.0(7) . . ?
C10S C7 C9S 108.9(10) . . ?
C5 C11 C12 108.6(3) . . ?
C5 C11 C13 110.0(3) . . ?
C12 C11 C13 109.5(4) . . ?
C14 C11 C5 112.0(3) . . ?
C14 C11 C12 108.9(4) . . ?
C14 C11 C13 107.9(3) . . ?
C16 C15 P1 121.2(2) . . ?
C16 C15 C20 118.3(3) . . ?
C20 C15 P1 120.4(2) . . ?
C15 C16 C17 121.8(3) . . ?
C16 C17 C21 119.5(3) . . ?
C18 C17 C16 117.7(3) . . ?
C18 C17 C21 122.8(3) . . ?
C17 C18 C19 122.7(3) . . ?
C18 C19 C25 119.4(3) . . ?
C20 C19 C18 117.5(3) . . ?
C20 C19 C25 123.0(3) . . ?
C19 C20 C15 121.9(3) . . ?
C22 C21 C17 108.3(3) . . ?
C23 C21 C17 110.6(3) . . ?
C23 C21 C22 109.1(4) . . ?
C24 C21 C17 112.0(3) . . ?
C24 C21 C22 108.4(4) . . ?
C24 C21 C23 108.3(3) . . ?
C19 C25 C28 110.0(3) . . ?
C26 C25 C19 108.4(3) . . ?
C26 C25 C28 109.8(3) . . ?
C27 C25 C19 112.4(3) . . ?
C27 C25 C26 108.6(4) . . ?
C27 C25 C28 107.6(4) . . ?
O2 C29 W1 179.1(3) . . ?
O3 C30 W1 176.0(3) . . ?
O4 C31 W1 176.0(3) . . ?
O5 C32 W1 175.1(3) . . ?
O6 C33 W1 177.2(3) . . ?
O7 C34 W2 178.5(3) . . ?
O8 C35 W2 177.7(3) . . ?
O9 C36 W2 174.4(3) . . ?
O10 C37 W2 175.2(3) . . ?
O11 C38 W2 174.8(3) . . ?
N C39 C41 107.9(3) . . ?
C40 C39 N 106.7(3) . . ?
C40 C39 C41 112.0(3) . . ?
C42 C39 N 106.7(3) . . ?
C42 C39 C40 111.7(3) . . ?
C42 C39 C41 111.5(3) . . ?
C43 C44 C45 118.7(6) . . ?
C46 C45 C44 114.4(5) . . ?
C45 C46 C47 112.8(5) . . ?

_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_6174
_database_code_depnum_ccdc_archive 'CCDC 2021630'
loop_
_audit_author_name
_audit_author_address
'Gregor Schnakenburg'
;University of Bonn
Germany
;
_audit_update_record             
;
2020-08-05 deposited with the CCDC.	2021-01-19 downloaded from the CCDC.
;
_audit_creation_date             2020-01-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.18 svn.r3501 for OlexSys, GUI svn.r5488)
;
_shelxl_version_number           2013-2
_chemical_name_common            ?
_chemical_name_systematic        AS-418-2
_chemical_formula_moiety         'C46 H59 Li O15 P2 W2, C4 H10 O'
_chemical_formula_sum            'C50 H69 Li O16 P2 W2'
_chemical_formula_weight         1362.63
_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'
Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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                   12.8111(6)
_cell_length_b                   20.0384(6)
_cell_length_c                   22.5678(7)
_cell_angle_alpha                100.106(3)
_cell_angle_beta                 98.870(4)
_cell_angle_gamma                99.627(3)
_cell_volume                     5521.8(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9888
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.32
_cell_measurement_theta_min      2.45
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    4.286
_exptl_absorpt_correction_T_max  0.7460
_exptl_absorpt_correction_T_min  0.3853
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1556 before and 0.0866 after correction. The Ratio of minimum to maximum transmission is 0.5165. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.639
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2712
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1852
_diffrn_reflns_av_unetI/netI     0.0949
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            126588
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_min         1.545
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker X8-KappaApexII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15782
_reflns_number_total             19977
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    ?
_refine_diff_density_max         7.020
_refine_diff_density_min         -5.374
_refine_diff_density_rms         0.326
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.244
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1310
_refine_ls_number_reflns         19977
_refine_ls_number_restraints     590
_refine_ls_R_factor_all          0.1587
_refine_ls_R_factor_gt           0.1337
_refine_ls_restrained_S_all      1.281
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
;
 w=1/[σ²(Fo²)+(0.0001P)²+417.4732P]
 where P=(Fo²+2Fc²)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2269
_refine_ls_wR_factor_ref         0.2383
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All P(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C22'-C21' = C20'-C19' = C18'-C17' = C16'-C15' = C18-C17
 1.5 with sigma of 0.001
 O2'-C15' = O3'-C16' = O3'-C17' = O4'-C18' = O4'-C19' = O5'-C20'
 1.39 with sigma of 0.01
 C21'-C20'
 2.3 with sigma of 0.01
 O2'-C22'
 1.4 with sigma of 0.01
 C48-C47 = C50-C49 = C48'-C47' = C50'-C49'
 1.5 with sigma of 0.01
 O16'-C48' = O16'-C49' = O16-C48
 1.39 with sigma of 0.01
 P2'-Li'
 3.16 with sigma of 0.01
 P2-H2
 1.43 with sigma of 0.01
 P2'-H2'
 1.43 with sigma of 0.01
3. Rigid bond restraints
 C11', C13'
 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
 C11', C14'
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
4. Uiso/Uaniso restraints and constraints
C22' \\sim O2' \\sim C15' \\sim C16' \\sim C17' \\sim C18' \\sim C19' \\sim
C20' \\sim C21' \\sim O5' \\sim O4' \\sim O3': within 2A with sigma of 0.002
and sigma for terminal atoms of 0.004
O10 \\sim C41 \\sim C38 \\sim O7 \\sim C39 \\sim O8 \\sim C40 \\sim O9 \\sim
C37 \\sim O6: within 2A with sigma of 0.002 and sigma for terminal atoms of
0.004
O7' \\sim C38' \\sim C41' \\sim O10' \\sim C37' \\sim O6' \\sim O9' \\sim C40'
\\sim C39' \\sim O8': within 2A with sigma of 0.002 and sigma for terminal
atoms of 0.004
Uanis(C16') \\sim Ueq, Uanis(C15') \\sim Ueq, Uanis(C43') \\sim Ueq,
Uanis(C42') \\sim Ueq, Uanis(C46') \\sim Ueq, Uanis(C45') \\sim Ueq,
Uanis(C39') \\sim Ueq, Uanis(C40') \\sim Ueq, Uanis(C37') \\sim Ueq,
Uanis(C22') \\sim Ueq, Uanis(C44') \\sim Ueq, Uanis(C21') \\sim Ueq,
Uanis(O13') \\sim Ueq, Uanis(C23') \\sim Ueq, Uanis(C28') \\sim Ueq,
Uanis(C29') \\sim Ueq, Uanis(C1') \\sim Ueq, Uanis(C19') \\sim Ueq, Uanis(C17')
\\sim Ueq, Uanis(C5') \\sim Ueq, Uanis(C13') \\sim Ueq, Uanis(O16') \\sim Ueq,
Uanis(C27') \\sim Ueq, Uanis(C14') \\sim Ueq, Uanis(C34') \\sim Ueq,
Uanis(C33') \\sim Ueq, Uanis(C31') \\sim Ueq, Uanis(C32') \\sim Ueq,
Uanis(C30') \\sim Ueq, Uanis(C24') \\sim Ueq, Uanis(C26') \\sim Ueq, Uanis(C32)
\\sim Ueq, Uanis(C27) \\sim Ueq, Uanis(C23) \\sim Ueq, Uanis(C9) \\sim Ueq,
Uanis(C8) \\sim Ueq, Uanis(C6') \\sim Ueq, Uanis(C4') \\sim Ueq, Uanis(C12')
\\sim Ueq, Uanis(C9') \\sim Ueq, Uanis(C7') \\sim Ueq, Uanis(C11') \\sim Ueq,
Uanis(C20) \\sim Ueq, Uanis(O6) \\sim Ueq, Uanis(C25) \\sim Ueq, Uanis(C30)
\\sim Ueq, Uanis(C1) \\sim Ueq, Uanis(C45) \\sim Ueq, Uanis(C31) \\sim Ueq,
Uanis(C18) \\sim Ueq, Uanis(C2) \\sim Ueq, Uanis(C5) \\sim Ueq, Uanis(C13)
\\sim Ueq, Uanis(C47) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C12) \\sim Ueq,
Uanis(C11) \\sim Ueq, Uanis(C50') \\sim Ueq, Uanis(C24) \\sim Ueq, Uanis(C18')
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O6') \\sim Ueq, Uanis(O7') \\sim Ueq, Uanis(C16') \\sim Ueq, Uanis(C15')
\\sim Ueq, Uanis(C18') \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C44) \\sim Ueq,
Uanis(C10) \\sim Ueq, Uanis(O14') \\sim Ueq: with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C41) \\sim Ueq, Uanis(O10) \\sim Ueq, Uanis(C38') \\sim Ueq: with sigma
of 0.001 and sigma for terminal atoms of 0.002
Uanis(O16) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(Li') \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O11') \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5.a Ternary CH refined with riding coordinates:
 P2'(H2')
5.b Secondary CH2 refined with riding coordinates:
 C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,
 H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,H22B), C15'(H15C,H15D),
 C16'(H16C,H16D), C17'(H17C,H17D), C18'(H18C,H18D), C19'(H19C,H19D), C20'(H20C,
 H20D), C21'(H21C,H21D), C22'(H22C,H22D), C48(H48A,H48B), C49(H49A,H49B),
 C48'(H48C,H48D), C49'(H49C,H49D)
5.c Aromatic/amide H refined with riding coordinates:
 C2(H2A), C4(H4), C6(H6), C24(H24), C26(H26), C28(H28), C2'(H2'A), C4'(H4'),
 C6'(H6'), C24'(H24'), C26'(H26'), C28'(H28')
5.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C30(H30A,H30B,H30C), C31(H31A,H31B,
 H31C), C32(H32A,H32B,H32C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,
 H36B,H36C), C8'(H8'A,H8'B,H8'C), C9'(H9'A,H9'B,H9'C), C10'(H10D,H10E,H10F),
 C12'(H12D,H12E,H12F), C13'(H13D,H13E,H13F), C14'(H14D,H14E,H14F), C30'(H30D,
 H30E,H30F), C31'(H31D,H31E,H31F), C32'(H32D,H32E,H32F), C34'(H34D,H34E,H34F),
 C35'(H35D,H35E,H35F), C36'(H36D,H36E,H36F), C47(H47A,H47B,H47C), C50(H50A,H50B,
 H50C), C47'(H47D,H47E,H47F), C50'(H50D,H50E,H50F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_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 0.85167(7) 0.48821(4) 0.63279(4) 0.0181(2) Uani 1 1 d . . . . .
W2 W 1.05991(7) 0.69768(4) 0.68072(4) 0.0219(2) Uani 1 1 d . . . . .
P1 P 0.9195(4) 0.6061(3) 0.7055(2) 0.0139(10) Uani 1 1 d . . . . .
P2 P 0.7773(4) 0.6512(3) 0.7112(2) 0.0159(11) Uani 1 1 d D . . . .
H2 H 0.692(10) 0.612(9) 0.732(8) 0.019 Uiso 1 1 d DR . . . .
O1 O 0.7230(11) 0.6569(7) 0.6506(6) 0.020(3) Uani 1 1 d . . . . .
O2 O 0.6333(13) 0.6801(8) 0.5108(7) 0.034(4) Uani 1 1 d . . . . .
O3 O 0.6075(13) 0.7780(8) 0.5994(7) 0.033(4) Uani 1 1 d . . . . .
O4 O 0.4768(13) 0.6832(9) 0.6407(8) 0.037(4) Uani 1 1 d . . . . .
O5 O 0.5063(12) 0.5846(7) 0.5516(7) 0.027(3) Uani 1 1 d . . . . .
O6 O 0.7741(12) 0.3475(8) 0.5383(7) 0.030(3) Uani 1 1 d . U . . .
O7 O 1.0862(12) 0.4882(8) 0.6080(8) 0.035(3) Uani 1 1 d . U . . .
O8 O 0.8024(12) 0.5684(8) 0.5282(7) 0.028(3) Uani 1 1 d . U . . .
O9 O 0.6149(12) 0.4765(8) 0.6599(7) 0.028(3) Uani 1 1 d . U . . .
O10 O 0.9140(13) 0.4115(8) 0.7398(7) 0.033(3) Uani 1 1 d . U . . .
O11 O 1.2264(16) 0.8139(11) 0.6536(11) 0.059(6) Uani 1 1 d . . . . .
O12 O 0.8843(17) 0.7671(12) 0.6165(10) 0.063(7) Uani 1 1 d . . . . .
O13 O 1.0834(14) 0.7945(8) 0.8091(8) 0.040(4) Uani 1 1 d . . . . .
O14 O 1.2490(13) 0.6261(9) 0.7274(7) 0.036(4) Uani 1 1 d . . . . .
O15 O 1.0601(15) 0.6153(10) 0.5492(8) 0.042(5) Uani 1 1 d . . . . .
C1 C 0.8060(15) 0.7317(10) 0.7642(9) 0.014(4) Uani 1 1 d . U . . .
C2 C 0.8403(16) 0.7366(11) 0.8264(9) 0.020(4) Uani 1 1 d . U . . .
H2A H 0.8469 0.6958 0.8414 0.024 Uiso 1 1 calc R . . . .
C3 C 0.8642(16) 0.7974(11) 0.8656(9) 0.019(4) Uani 1 1 d . . . . .
C4 C 0.8551(17) 0.8568(11) 0.8444(9) 0.021(5) Uani 1 1 d . . . . .
H4 H 0.8701 0.8998 0.8727 0.025 Uiso 1 1 calc R . . . .
C5 C 0.8244(16) 0.8548(11) 0.7823(9) 0.020(4) Uani 1 1 d . U . . .
C6 C 0.7985(16) 0.7925(11) 0.7437(10) 0.019(4) Uani 1 1 d . . . . .
H6 H 0.7745 0.7900 0.7013 0.023 Uiso 1 1 calc R . . . .
C7 C 0.8993(18) 0.8053(11) 0.9338(10) 0.025(5) Uani 1 1 d . . . . .
C8 C 0.8970(18) 0.7364(11) 0.9521(10) 0.026(5) Uani 1 1 d . U . . .
H8A H 0.8221 0.7117 0.9459 0.039 Uiso 1 1 calc GR . . . .
H8B H 0.9306 0.7437 0.9954 0.039 Uiso 1 1 calc GR . . . .
H8C H 0.9369 0.7089 0.9269 0.039 Uiso 1 1 calc GR . . . .
C9 C 1.012(2) 0.8481(13) 0.9569(12) 0.039(6) Uani 1 1 d . U . . .
H9A H 1.0628 0.8267 0.9353 0.058 Uiso 1 1 calc GR . . . .
H9B H 1.0327 0.8504 1.0010 0.058 Uiso 1 1 calc GR . . . .
H9C H 1.0139 0.8950 0.9494 0.058 Uiso 1 1 calc GR . . . .
C10 C 0.825(2) 0.8433(13) 0.9679(11) 0.035(6) Uani 1 1 d . U . . .
H10A H 0.8338 0.8908 0.9613 0.053 Uiso 1 1 calc GR . . . .
H10B H 0.8440 0.8441 1.0118 0.053 Uiso 1 1 calc GR . . . .
H10C H 0.7501 0.8193 0.9524 0.053 Uiso 1 1 calc GR . . . .
C11 C 0.8128(18) 0.9215(12) 0.7583(11) 0.027(5) Uani 1 1 d . U . . .
C12 C 0.875(2) 0.9234(14) 0.7073(12) 0.041(6) Uani 1 1 d . U . . .
H12A H 0.9526 0.9337 0.7243 0.061 Uiso 1 1 calc GR . . . .
H12B H 0.8575 0.9594 0.6854 0.061 Uiso 1 1 calc GR . . . .
H12C H 0.8562 0.8784 0.6788 0.061 Uiso 1 1 calc GR . . . .
C13 C 0.8613(18) 0.9864(12) 0.8065(11) 0.030(5) Uani 1 1 d . U . . .
H13A H 0.8193 0.9892 0.8393 0.045 Uiso 1 1 calc GR . . . .
H13B H 0.8603 1.0270 0.7879 0.045 Uiso 1 1 calc GR . . . .
H13C H 0.9359 0.9851 0.8236 0.045 Uiso 1 1 calc GR . . . .
C14 C 0.696(2) 0.9172(14) 0.7342(12) 0.038(6) Uani 1 1 d . U . . .
H14A H 0.6688 0.8757 0.7018 0.057 Uiso 1 1 calc GR . . . .
H14B H 0.6869 0.9583 0.7175 0.057 Uiso 1 1 calc GR . . . .
H14C H 0.6555 0.9149 0.7676 0.057 Uiso 1 1 calc GR . . . .
C15 C 0.603(2) 0.7397(13) 0.4946(11) 0.041(7) Uani 1 1 d . . . . .
H15A H 0.5236 0.7326 0.4837 0.049 Uiso 1 1 calc R . . . .
H15B H 0.6339 0.7500 0.4589 0.049 Uiso 1 1 calc R . . . .
C16 C 0.646(2) 0.7991(12) 0.5496(10) 0.033(6) Uani 1 1 d . . . . .
H16A H 0.7257 0.8096 0.5580 0.040 Uiso 1 1 calc R . . . .
H16B H 0.6199 0.8412 0.5418 0.040 Uiso 1 1 calc R . . . .
C17 C 0.501(2) 0.7905(12) 0.6056(10) 0.047(7) Uani 1 1 d D . . . .
H17A H 0.4497 0.7715 0.5665 0.056 Uiso 1 1 calc R . . . .
H17B H 0.5032 0.8407 0.6172 0.056 Uiso 1 1 calc R . . . .
C18 C 0.469(2) 0.7547(13) 0.6549(10) 0.047(7) Uani 1 1 d D U . . .
H18A H 0.5159 0.7776 0.6947 0.056 Uiso 1 1 calc R . . . .
H18B H 0.3935 0.7580 0.6583 0.056 Uiso 1 1 calc R . . . .
C19 C 0.3833(19) 0.6387(16) 0.6034(15) 0.053(8) Uani 1 1 d . . . . .
H19A H 0.3555 0.6592 0.5689 0.063 Uiso 1 1 calc R . . . .
H19B H 0.3261 0.6303 0.6277 0.063 Uiso 1 1 calc R . . . .
C20 C 0.4164(19) 0.5744(12) 0.5808(11) 0.032(5) Uani 1 1 d . U . . .
H20A H 0.4347 0.5517 0.6155 0.039 Uiso 1 1 calc R . . . .
H20B H 0.3552 0.5429 0.5514 0.039 Uiso 1 1 calc R . . . .
C21 C 0.4781(19) 0.5903(12) 0.4900(10) 0.032(6) Uani 1 1 d . . . . .
H21A H 0.4276 0.6224 0.4862 0.039 Uiso 1 1 calc R . . . .
H21B H 0.4434 0.5446 0.4638 0.039 Uiso 1 1 calc R . . . .
C22 C 0.5819(19) 0.6178(12) 0.4718(10) 0.028(5) Uani 1 1 d . . . . .
H22A H 0.6295 0.5838 0.4732 0.034 Uiso 1 1 calc R . . . .
H22B H 0.5671 0.6249 0.4292 0.034 Uiso 1 1 calc R . . . .
C23 C 0.9434(15) 0.5938(10) 0.7850(9) 0.016(4) Uani 1 1 d . U . . .
C24 C 1.0424(18) 0.6187(12) 0.8220(10) 0.026(5) Uani 1 1 d . U . . .
H24 H 1.0976 0.6454 0.8073 0.032 Uiso 1 1 calc R . . . .
C25 C 1.0633(17) 0.6059(11) 0.8802(10) 0.022(4) Uani 1 1 d . U . . .
C26 C 0.9807(17) 0.5655(12) 0.8973(9) 0.025(5) Uani 1 1 d . . . . .
H26 H 0.9941 0.5549 0.9368 0.029 Uiso 1 1 calc R . . . .
C27 C 0.8790(15) 0.5389(10) 0.8617(9) 0.017(4) Uani 1 1 d . U . . .
C28 C 0.8626(15) 0.5519(10) 0.8034(9) 0.014(4) Uani 1 1 d . U . . .
H28 H 0.7962 0.5322 0.7760 0.017 Uiso 1 1 calc R . . . .
C29 C 1.1733(19) 0.6314(13) 0.9225(11) 0.033(6) Uani 1 1 d . . . . .
C30 C 1.251(2) 0.6758(13) 0.8951(12) 0.037(6) Uani 1 1 d . U . . .
H30A H 1.2640 0.6484 0.8575 0.056 Uiso 1 1 calc GR . . . .
H30B H 1.3188 0.6930 0.9244 0.056 Uiso 1 1 calc GR . . . .
H30C H 1.2200 0.7150 0.8853 0.056 Uiso 1 1 calc GR . . . .
C31 C 1.217(2) 0.5689(14) 0.9355(13) 0.042(6) Uani 1 1 d . U . . .
H31A H 1.1731 0.5451 0.9602 0.064 Uiso 1 1 calc GR . . . .
H31B H 1.2918 0.5838 0.9579 0.064 Uiso 1 1 calc GR . . . .
H31C H 1.2153 0.5374 0.8967 0.064 Uiso 1 1 calc GR . . . .
C32 C 1.159(2) 0.6735(13) 0.9806(11) 0.035(6) Uani 1 1 d . U . . .
H32A H 1.1417 0.7175 0.9731 0.053 Uiso 1 1 calc GR . . . .
H32B H 1.2255 0.6825 1.0111 0.053 Uiso 1 1 calc GR . . . .
H32C H 1.0998 0.6483 0.9958 0.053 Uiso 1 1 calc GR . . . .
C33 C 0.791(2) 0.4954(12) 0.8840(11) 0.032(6) Uani 1 1 d . . . . .
C34 C 0.832(2) 0.4339(13) 0.9018(12) 0.038(6) Uani 1 1 d . . . . .
H34A H 0.8496 0.4058 0.8658 0.057 Uiso 1 1 calc GR . . . .
H34B H 0.7766 0.4058 0.9174 0.057 Uiso 1 1 calc GR . . . .
H34C H 0.8972 0.4501 0.9338 0.057 Uiso 1 1 calc GR . . . .
C35 C 0.765(2) 0.5376(14) 0.9386(12) 0.041(7) Uani 1 1 d . . . . .
H35A H 0.8317 0.5582 0.9685 0.062 Uiso 1 1 calc GR . . . .
H35B H 0.7161 0.5081 0.9570 0.062 Uiso 1 1 calc GR . . . .
H35C H 0.7306 0.5744 0.9263 0.062 Uiso 1 1 calc GR . . . .
C36 C 0.690(2) 0.4690(14) 0.8361(12) 0.039(6) Uani 1 1 d . . . . .
H36A H 0.6654 0.5080 0.8215 0.058 Uiso 1 1 calc GR . . . .
H36B H 0.6337 0.4446 0.8540 0.058 Uiso 1 1 calc GR . . . .
H36C H 0.7049 0.4371 0.8017 0.058 Uiso 1 1 calc GR . . . .
C37 C 0.8039(18) 0.3979(12) 0.5734(11) 0.028(3) Uani 1 1 d . U . . .
C38 C 1.0055(18) 0.4908(12) 0.6165(12) 0.033(4) Uani 1 1 d . U . . .
C39 C 0.8198(17) 0.5395(12) 0.5647(11) 0.026(3) Uani 1 1 d . U . . .
C40 C 0.6994(18) 0.4808(12) 0.6502(10) 0.027(3) Uani 1 1 d . U . . .
C41 C 0.8904(19) 0.4383(12) 0.7001(11) 0.031(3) Uani 1 1 d . U . . .
C42 C 1.166(2) 0.7706(13) 0.6630(13) 0.037(6) Uani 1 1 d . . . . .
C43 C 0.9447(17) 0.7420(13) 0.6416(11) 0.030(6) Uani 1 1 d . . . . .
C44 C 1.0734(18) 0.7583(12) 0.7639(11) 0.027(5) Uani 1 1 d . U . . .
C45 C 1.1799(16) 0.6505(10) 0.7117(9) 0.017(4) Uani 1 1 d . U . . .
C46 C 1.0563(16) 0.6411(13) 0.5960(14) 0.036(7) Uani 1 1 d . . . . .
Li Li 0.613(3) 0.675(2) 0.6015(18) 0.030(9) Uani 1 1 d . . . . .
W1' W 0.36241(6) -0.00577(4) 0.62278(4) 0.01153(18) Uani 1 1 d . . . . .
W2' W 0.59378(6) 0.19663(4) 0.68347(4) 0.01333(19) Uani 1 1 d . . . . .
P1' P 0.4344(4) 0.1100(3) 0.6994(2) 0.0112(10) Uani 1 1 d . . . . .
P2' P 0.3009(4) 0.1636(3) 0.6973(2) 0.0145(10) Uani 1 1 d D . . . .
H2' H 0.2400 0.1326 0.7079 0.017 Uiso 1 1 calc DR . . . .
O1' O 0.2636(10) 0.1735(7) 0.6351(6) 0.017(3) Uani 1 1 d . . . . .
O2' O 0.0897(17) 0.2001(10) 0.5115(10) 0.066(2) Uani 1 1 d D U . . .
O3' O 0.0895(17) 0.2757(12) 0.6228(9) 0.069(2) Uani 1 1 d D U . . .
O4' O 0.0248(17) 0.1568(10) 0.6572(11) 0.069(2) Uani 1 1 d D U . . .
O5' O 0.0233(16) 0.0863(12) 0.5520(11) 0.067(2) Uani 1 1 d D U . . .
O6' O 0.2825(12) -0.1450(8) 0.5300(7) 0.026(3) Uani 1 1 d . U . . .
O7' O 0.5890(12) -0.0069(8) 0.5833(7) 0.031(3) Uani 1 1 d . U . . .
O8' O 0.2787(11) 0.0690(7) 0.5194(7) 0.023(3) Uani 1 1 d . U . . .
O9' O 0.1316(11) -0.0294(8) 0.6560(7) 0.023(3) Uani 1 1 d . U . . .
O10' O 0.4349(12) -0.0842(8) 0.7257(7) 0.028(3) Uani 1 1 d . U . . .
O11' O 0.7911(13) 0.2860(8) 0.6519(8) 0.033(4) Uani 1 1 d . U . . .
O12' O 0.4879(13) 0.3201(8) 0.6542(8) 0.032(4) Uani 1 1 d . . . . .
O13' O 0.6549(15) 0.2837(10) 0.8171(9) 0.047(5) Uani 1 1 d . U . . .
O14' O 0.7406(12) 0.0925(8) 0.7141(7) 0.030(4) Uani 1 1 d . U . . .
O15' O 0.5334(13) 0.1345(9) 0.5432(7) 0.034(4) Uani 1 1 d . . . . .
C1' C 0.3270(15) 0.2439(10) 0.7522(9) 0.017(4) Uani 1 1 d . U . . .
C2' C 0.3140(16) 0.3027(12) 0.7312(12) 0.029(5) Uani 1 1 d . . . . .
H2'A H 0.2945 0.3003 0.6884 0.035 Uiso 1 1 calc R . . . .
C3' C 0.3291(19) 0.3661(13) 0.7719(14) 0.042(7) Uani 1 1 d . . . . .
C4' C 0.359(2) 0.3649(14) 0.8316(12) 0.038(6) Uani 1 1 d . U . . .
H4' H 0.3721 0.4077 0.8601 0.046 Uiso 1 1 calc R . . . .
C5' C 0.3714(19) 0.3083(13) 0.8543(12) 0.034(5) Uani 1 1 d . U . . .
C6' C 0.3558(19) 0.2465(13) 0.8137(11) 0.034(6) Uani 1 1 d . U . . .
H6' H 0.3648 0.2056 0.8281 0.041 Uiso 1 1 calc R . . . .
C7' C 0.311(2) 0.4307(16) 0.7490(14) 0.049(6) Uani 1 1 d . U . . .
C8' C 0.293(3) 0.4211(17) 0.6783(14) 0.064(9) Uani 1 1 d . U . . .
H8'A H 0.3551 0.4054 0.6636 0.096 Uiso 1 1 calc GR . . . .
H8'B H 0.2865 0.4653 0.6667 0.096 Uiso 1 1 calc GR . . . .
H8'C H 0.2275 0.3866 0.6599 0.096 Uiso 1 1 calc GR . . . .
C9' C 0.399(3) 0.488(2) 0.7750(19) 0.087(12) Uani 1 1 d . U . . .
H9'A H 0.3979 0.5037 0.8186 0.130 Uiso 1 1 calc GR . . . .
H9'B H 0.3917 0.5259 0.7535 0.130 Uiso 1 1 calc GR . . . .
H9'C H 0.4674 0.4735 0.7709 0.130 Uiso 1 1 calc GR . . . .
C10' C 0.205(3) 0.4471(15) 0.7616(16) 0.066(10) Uani 1 1 d . . . . .
H10D H 0.1453 0.4115 0.7357 0.099 Uiso 1 1 calc GR . . . .
H10E H 0.1978 0.4924 0.7524 0.099 Uiso 1 1 calc GR . . . .
H10F H 0.2014 0.4479 0.8048 0.099 Uiso 1 1 calc GR . . . .
C11' C 0.407(3) 0.312(2) 0.921(2) 0.085(6) Uani 1 1 d . U . . .
C12' C 0.526(3) 0.3152(19) 0.9344(16) 0.068(9) Uani 1 1 d . U . . .
H12D H 0.5414 0.2693 0.9205 0.102 Uiso 1 1 calc GR . . . .
H12E H 0.5533 0.3306 0.9786 0.102 Uiso 1 1 calc GR . . . .
H12F H 0.5615 0.3481 0.9128 0.102 Uiso 1 1 calc GR . . . .
C13' C 0.408(3) 0.386(2) 0.9579(19) 0.086(7) Uani 1 1 d . U . . .
H13D H 0.4507 0.4203 0.9407 0.128 Uiso 1 1 calc GR . . . .
H13E H 0.4402 0.3900 1.0011 0.128 Uiso 1 1 calc GR . . . .
H13F H 0.3341 0.3935 0.9548 0.128 Uiso 1 1 calc GR . . . .
C14' C 0.349(3) 0.259(2) 0.9417(19) 0.087(7) Uani 1 1 d . U . . .
H14D H 0.2740 0.2496 0.9206 0.130 Uiso 1 1 calc GR . . . .
H14E H 0.3533 0.2731 0.9860 0.130 Uiso 1 1 calc GR . . . .
H14F H 0.3798 0.2176 0.9331 0.130 Uiso 1 1 calc GR . . . .
C15' C 0.072(2) 0.2679(12) 0.5213(11) 0.068(2) Uani 1 1 d D U . . .
H15C H 0.0237 0.2727 0.4841 0.081 Uiso 1 1 calc R . . . .
H15D H 0.1416 0.2994 0.5247 0.081 Uiso 1 1 calc R . . . .
C16' C 0.024(2) 0.2931(17) 0.5756(9) 0.069(2) Uani 1 1 d D U . . .
H16C H 0.0277 0.3437 0.5822 0.082 Uiso 1 1 calc R . . . .
H16D H -0.0520 0.2693 0.5708 0.082 Uiso 1 1 calc R . . . .
C17' C 0.038(2) 0.2657(13) 0.6721(12) 0.069(2) Uani 1 1 d D U . . .
H17C H 0.0030 0.3057 0.6823 0.083 Uiso 1 1 calc R . . . .
H17D H 0.0946 0.2678 0.7079 0.083 Uiso 1 1 calc R . . . .
C18' C -0.0453(18) 0.2014(10) 0.6661(17) 0.069(2) Uani 1 1 d D U . . .
H18C H -0.0751 0.1995 0.7039 0.083 Uiso 1 1 calc R . . . .
H18D H -0.1045 0.1944 0.6304 0.083 Uiso 1 1 calc R . . . .
C19' C -0.033(3) 0.0889(13) 0.6351(9) 0.069(2) Uani 1 1 d D U . . .
H19C H -0.0952 0.0832 0.6559 0.083 Uiso 1 1 calc R . . . .
H19D H 0.0143 0.0579 0.6489 0.083 Uiso 1 1 calc R . . . .
C20' C -0.0746(18) 0.0624(17) 0.5677(8) 0.068(3) Uani 1 1 d D U . . .
H20C H -0.0974 0.0114 0.5566 0.082 Uiso 1 1 calc R . . . .
H20D H -0.1331 0.0846 0.5513 0.082 Uiso 1 1 calc R . . . .
C21' C 0.000(3) 0.0830(11) 0.4849(11) 0.067(2) Uani 1 1 d D U . . .
H21C H -0.0711 0.0528 0.4665 0.081 Uiso 1 1 calc R . . . .
H21D H 0.0555 0.0632 0.4655 0.081 Uiso 1 1 calc R . . . .
C22' C 0.000(2) 0.1546(9) 0.4736(14) 0.067(2) Uani 1 1 d D U . . .
H22C H 0.0034 0.1551 0.4301 0.081 Uiso 1 1 calc R . . . .
H22D H -0.0666 0.1693 0.4824 0.081 Uiso 1 1 calc R . . . .
C23' C 0.4433(15) 0.0926(10) 0.7765(9) 0.014(4) Uani 1 1 d . U . . .
C24' C 0.5361(16) 0.1110(11) 0.8180(9) 0.020(4) Uani 1 1 d . U . . .
H24' H 0.5973 0.1370 0.8077 0.023 Uiso 1 1 calc R . . . .
C25' C 0.5458(17) 0.0937(10) 0.8742(10) 0.023(5) Uani 1 1 d . . . . .
C26' C 0.4547(16) 0.0562(10) 0.8873(10) 0.019(4) Uani 1 1 d . U . . .
H26' H 0.4589 0.0447 0.9266 0.023 Uiso 1 1 calc R . . . .
C27' C 0.3595(16) 0.0349(11) 0.8473(10) 0.021(4) Uani 1 1 d . U . . .
C28' C 0.3546(16) 0.0545(10) 0.7922(9) 0.018(4) Uani 1 1 d . U . . .
H28' H 0.2884 0.0418 0.7636 0.022 Uiso 1 1 calc R . . . .
C29' C 0.6513(17) 0.1145(11) 0.9212(10) 0.025(5) Uani 1 1 d . U . . .
C30' C 0.743(2) 0.1531(13) 0.8980(12) 0.038(6) Uani 1 1 d . U . . .
H30D H 0.7439 0.1295 0.8562 0.057 Uiso 1 1 calc GR . . . .
H30E H 0.8112 0.1543 0.9248 0.057 Uiso 1 1 calc GR . . . .
H30F H 0.7326 0.2004 0.8978 0.057 Uiso 1 1 calc GR . . . .
C31' C 0.6352(19) 0.1569(12) 0.9803(11) 0.032(5) Uani 1 1 d . U . . .
H31D H 0.6200 0.2014 0.9732 0.048 Uiso 1 1 calc GR . . . .
H31E H 0.7007 0.1647 1.0115 0.048 Uiso 1 1 calc GR . . . .
H31F H 0.5745 0.1319 0.9944 0.048 Uiso 1 1 calc GR . . . .
C32' C 0.687(2) 0.0483(13) 0.9337(12) 0.039(6) Uani 1 1 d . U . . .
H32D H 0.6336 0.0231 0.9531 0.058 Uiso 1 1 calc GR . . . .
H32E H 0.7572 0.0601 0.9610 0.058 Uiso 1 1 calc GR . . . .
H32F H 0.6915 0.0191 0.8949 0.058 Uiso 1 1 calc GR . . . .
C33' C 0.2644(17) -0.0094(11) 0.8640(10) 0.021(4) Uani 1 1 d . U . . .
C34' C 0.231(2) 0.0321(13) 0.9171(11) 0.034(6) Uani 1 1 d . U . . .
H34D H 0.2933 0.0498 0.9506 0.051 Uiso 1 1 calc GR . . . .
H34E H 0.1747 0.0028 0.9312 0.051 Uiso 1 1 calc GR . . . .
H34F H 0.2029 0.0711 0.9044 0.051 Uiso 1 1 calc GR . . . .
C35' C 0.2994(19) -0.0730(12) 0.8824(13) 0.037(6) Uani 1 1 d . . . . .
H35D H 0.3194 -0.1009 0.8474 0.055 Uiso 1 1 calc GR . . . .
H35E H 0.2398 -0.1005 0.8955 0.055 Uiso 1 1 calc GR . . . .
H35F H 0.3615 -0.0584 0.9163 0.055 Uiso 1 1 calc GR . . . .
C36' C 0.1685(17) -0.0349(11) 0.8117(9) 0.021(5) Uani 1 1 d . . . . .
H36D H 0.1466 0.0046 0.7967 0.032 Uiso 1 1 calc GR . . . .
H36E H 0.1084 -0.0602 0.8262 0.032 Uiso 1 1 calc GR . . . .
H36F H 0.1883 -0.0658 0.7784 0.032 Uiso 1 1 calc GR . . . .
C37' C 0.3095(17) -0.0948(11) 0.5650(10) 0.022(3) Uani 1 1 d . U . . .
C38' C 0.5086(18) -0.0048(12) 0.5968(11) 0.028(3) Uani 1 1 d . U . . .
C39' C 0.3110(16) 0.0450(11) 0.5573(10) 0.019(3) Uani 1 1 d . U . . .
C40' C 0.2126(16) -0.0189(11) 0.6446(9) 0.020(3) Uani 1 1 d . U . . .
C41' C 0.4101(18) -0.0548(11) 0.6910(10) 0.025(3) Uani 1 1 d . U . . .
C42' C 0.7185(16) 0.2529(11) 0.6641(9) 0.019(4) Uani 1 1 d . U . . .
C43' C 0.5167(16) 0.2746(10) 0.6660(9) 0.017(4) Uani 1 1 d . U . . .
C44' C 0.6299(19) 0.2495(13) 0.7690(11) 0.033(5) Uani 1 1 d . U . . .
C45' C 0.6864(15) 0.1263(10) 0.7007(9) 0.014(4) Uani 1 1 d . U . . .
C46' C 0.5537(16) 0.1527(10) 0.5931(9) 0.017(4) Uani 1 1 d . U . . .
Li' Li 0.121(2) 0.178(2) 0.5908(13) 0.028(8) Uani 1 1 d D U . . .
O16 O 0.545(2) 0.7562(12) 0.8687(11) 0.073(7) Uani 1 1 d D U . . .
C47 C 0.573(3) 0.6450(19) 0.8570(18) 0.087(12) Uani 1 1 d D U . . .
H47A H 0.5529 0.5991 0.8299 0.131 Uiso 1 1 calc GR . . . .
H47B H 0.5411 0.6442 0.8936 0.131 Uiso 1 1 calc GR . . . .
H47C H 0.6521 0.6575 0.8692 0.131 Uiso 1 1 calc GR . . . .
C48 C 0.534(3) 0.6971(13) 0.8240(13) 0.064(9) Uani 1 1 d D . . . .
H48A H 0.5776 0.7065 0.7927 0.077 Uiso 1 1 calc R . . . .
H48B H 0.4575 0.6802 0.8035 0.077 Uiso 1 1 calc R . . . .
C49 C 0.519(4) 0.806(2) 0.835(2) 0.118(19) Uani 1 1 d D . . . .
H49A H 0.4399 0.7970 0.8200 0.141 Uiso 1 1 calc R . . . .
H49B H 0.5556 0.8043 0.7998 0.141 Uiso 1 1 calc R . . . .
C50 C 0.555(3) 0.8747(19) 0.8783(19) 0.086(13) Uani 1 1 d D . . . .
H50A H 0.6220 0.8989 0.8690 0.128 Uiso 1 1 calc GR . . . .
H50B H 0.5686 0.8680 0.9206 0.128 Uiso 1 1 calc GR . . . .
H50C H 0.4994 0.9023 0.8733 0.128 Uiso 1 1 calc GR . . . .
O16' O 0.050(4) 0.261(2) 0.844(2) 0.178(15) Uani 1 1 d D U . . .
C47' C 0.072(3) 0.1491(15) 0.8153(18) 0.071(10) Uani 1 1 d D . . . .
H47D H 0.0850 0.1668 0.7787 0.106 Uiso 1 1 calc GR . . . .
H47E H 0.0292 0.1019 0.8029 0.106 Uiso 1 1 calc GR . . . .
H47F H 0.1411 0.1489 0.8408 0.106 Uiso 1 1 calc GR . . . .
C48' C 0.012(4) 0.195(2) 0.851(2) 0.16(3) Uani 1 1 d D . . . .
H48C H -0.0668 0.1804 0.8352 0.197 Uiso 1 1 calc R . . . .
H48D H 0.0259 0.1920 0.8950 0.197 Uiso 1 1 calc R . . . .
C49' C -0.013(4) 0.310(2) 0.855(3) 0.17(3) Uani 1 1 d D . . . .
H49C H -0.0657 0.2970 0.8812 0.201 Uiso 1 1 calc R . . . .
H49D H -0.0518 0.3194 0.8168 0.201 Uiso 1 1 calc R . . . .
C50' C 0.076(4) 0.369(3) 0.888(2) 0.121(17) Uani 1 1 d D U . . .
H50D H 0.0841 0.4043 0.8635 0.182 Uiso 1 1 calc GR . . . .
H50E H 0.1433 0.3521 0.8959 0.182 Uiso 1 1 calc GR . . . .
H50F H 0.0586 0.3891 0.9276 0.182 Uiso 1 1 calc GR . . . .


_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 2.557(5) . ?
W1 C37 1.99(2) . ?
W1 C38 2.05(2) . ?
W1 C39 2.02(2) . ?
W1 C40 2.04(2) . ?
W1 C41 2.00(2) . ?
W2 P1 2.546(5) . ?
W2 C42 1.96(2) . ?
W2 C43 2.01(2) . ?
W2 C44 2.01(2) . ?
W2 C45 2.032(19) . ?
W2 C46 2.03(3) . ?
P1 P2 2.176(7) . ?
P1 C23 1.84(2) . ?
P2 O1 1.468(13) . ?
P2 C1 1.78(2) . ?
O1 Li 1.78(4) . ?
O2 C15 1.41(3) . ?
O2 C22 1.39(3) . ?
O2 Li 2.12(4) . ?
O3 C16 1.40(3) . ?
O3 C17 1.45(3) . ?
O3 Li 2.09(4) . ?
O4 C18 1.44(3) . ?
O4 C19 1.42(3) . ?
O4 Li 2.09(5) . ?
O5 C20 1.42(3) . ?
O5 C21 1.41(3) . ?
O5 Li 2.10(4) . ?
O6 C37 1.14(3) . ?
O7 C38 1.09(3) . ?
O8 C39 1.10(2) . ?
O9 C40 1.13(3) . ?
O10 C41 1.15(3) . ?
O11 C42 1.14(3) . ?
O12 C43 1.13(3) . ?
O13 C44 1.12(3) . ?
O14 C45 1.12(2) . ?
O15 C46 1.10(3) . ?
C1 C2 1.39(3) . ?
C1 C6 1.39(3) . ?
C2 C3 1.33(3) . ?
C3 C4 1.37(3) . ?
C3 C7 1.51(3) . ?
C4 C5 1.39(3) . ?
C5 C6 1.35(3) . ?
C5 C11 1.55(3) . ?
C7 C8 1.51(3) . ?
C7 C9 1.51(3) . ?
C7 C10 1.53(3) . ?
C11 C12 1.50(3) . ?
C11 C13 1.51(3) . ?
C11 C14 1.49(3) . ?
C15 C16 1.52(3) . ?
C17 C18 1.4999(10) . ?
C19 C20 1.46(4) . ?
C21 C22 1.50(3) . ?
C23 C24 1.37(3) . ?
C23 C28 1.38(3) . ?
C24 C25 1.38(3) . ?
C25 C26 1.37(3) . ?
C25 C29 1.53(3) . ?
C26 C27 1.39(3) . ?
C27 C28 1.38(3) . ?
C27 C33 1.51(3) . ?
C29 C30 1.50(3) . ?
C29 C31 1.51(3) . ?
C29 C32 1.48(3) . ?
C33 C34 1.51(3) . ?
C33 C35 1.48(4) . ?
C33 C36 1.50(3) . ?
W1' P1' 2.571(5) . ?
W1' C37' 1.96(2) . ?
W1' C38' 2.04(2) . ?
W1' C39' 2.03(2) . ?
W1' C40' 2.04(2) . ?
W1' C41' 2.04(2) . ?
W2' P1' 2.563(5) . ?
W2' C42' 1.95(2) . ?
W2' C43' 2.045(19) . ?
W2' C44' 1.98(3) . ?
W2' C45' 2.039(18) . ?
W2' C46' 2.02(2) . ?
P1' P2' 2.166(7) . ?
P1' C23' 1.826(19) . ?
P2' O1' 1.469(14) . ?
P2' C1' 1.80(2) . ?
O1' Li' 1.97(2) . ?
O2' C15' 1.400(10) . ?
O2' C22' 1.395(10) . ?
O2' Li' 1.92(3) . ?
O3' C16' 1.383(10) . ?
O3' C17' 1.406(10) . ?
O3' Li' 2.09(4) . ?
O4' C18' 1.382(10) . ?
O4' C19' 1.397(10) . ?
O4' Li' 2.13(4) . ?
O5' C20' 1.387(10) . ?
O5' C21' 1.49(3) . ?
O5' Li' 2.01(4) . ?
O6' C37' 1.13(3) . ?
O7' C38' 1.12(3) . ?
O8' C39' 1.11(2) . ?
O9' C40' 1.10(2) . ?
O10' C41' 1.10(2) . ?
O11' C42' 1.15(2) . ?
O12' C43' 1.10(2) . ?
O13' C44' 1.14(3) . ?
O14' C45' 1.09(2) . ?
O15' C46' 1.10(2) . ?
C1' C2' 1.37(3) . ?
C1' C6' 1.37(3) . ?
C2' C3' 1.40(3) . ?
C3' C4' 1.35(4) . ?
C3' C7' 1.51(4) . ?
C4' C5' 1.35(3) . ?
C5' C6' 1.37(3) . ?
C5' C11' 1.50(5) . ?
C7' C8' 1.55(4) . ?
C7' C9' 1.43(5) . ?
C7' C10' 1.52(4) . ?
C11' C12' 1.49(5) . ?
C11' C13' 1.57(5) . ?
C11' C14' 1.37(5) . ?
C15' C16' 1.5000(10) . ?
C15' Li' 2.68(4) . ?
C17' C18' 1.5000(11) . ?
C17' Li' 2.77(5) . ?
C19' C20' 1.4999(10) . ?
C21' C22' 1.4999(11) . ?
C22' Li' 2.77(3) . ?
C23' C24' 1.35(3) . ?
C23' C28' 1.39(3) . ?
C24' C25' 1.37(3) . ?
C25' C26' 1.38(3) . ?
C25' C29' 1.53(3) . ?
C26' C27' 1.35(3) . ?
C27' C28' 1.37(3) . ?
C27' C33' 1.52(3) . ?
C29' C30' 1.51(3) . ?
C29' C31' 1.51(3) . ?
C29' C32' 1.53(3) . ?
C33' C34' 1.50(3) . ?
C33' C35' 1.52(3) . ?
C33' C36' 1.51(3) . ?
O16 C48 1.386(10) . ?
O16 C49 1.40(5) . ?
C47 C48 1.495(10) . ?
C49 C50 1.496(10) . ?
O16' C48' 1.385(10) . ?
O16' C49' 1.387(10) . ?
C47' C48' 1.501(10) . ?
C49' C50' 1.498(10) . ?

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
C37 W1 P1 177.1(7) . . ?
C37 W1 C38 89.1(9) . . ?
C37 W1 C39 90.6(9) . . ?
C37 W1 C40 89.2(9) . . ?
C37 W1 C41 89.8(9) . . ?
C38 W1 P1 88.6(7) . . ?
C39 W1 P1 87.6(7) . . ?
C39 W1 C38 90.0(9) . . ?
C39 W1 C40 92.6(9) . . ?
C40 W1 P1 93.2(6) . . ?
C40 W1 C38 177.0(9) . . ?
C41 W1 P1 91.8(7) . . ?
C41 W1 C38 87.5(10) . . ?
C41 W1 C39 177.4(9) . . ?
C41 W1 C40 90.0(9) . . ?
C42 W2 P1 178.1(8) . . ?
C42 W2 C43 87.2(10) . . ?
C42 W2 C44 87.6(10) . . ?
C42 W2 C45 90.5(9) . . ?
C42 W2 C46 88.2(10) . . ?
C43 W2 P1 91.6(6) . . ?
C43 W2 C45 174.3(9) . . ?
C43 W2 C46 87.8(9) . . ?
C44 W2 P1 90.9(7) . . ?
C44 W2 C43 93.0(10) . . ?
C44 W2 C45 92.2(8) . . ?
C44 W2 C46 175.8(9) . . ?
C45 W2 P1 90.8(6) . . ?
C45 W2 C46 86.9(8) . . ?
C46 W2 P1 93.2(6) . . ?
W2 P1 W1 120.7(2) . . ?
P2 P1 W1 105.4(2) . . ?
P2 P1 W2 106.2(2) . . ?
C23 P1 W1 109.3(7) . . ?
C23 P1 W2 115.3(7) . . ?
C23 P1 P2 96.5(7) . . ?
O1 P2 P1 111.7(6) . . ?
O1 P2 C1 111.5(8) . . ?
C1 P2 P1 112.5(7) . . ?
P2 O1 Li 151.5(17) . . ?
C15 O2 Li 110.6(18) . . ?
C22 O2 C15 115.7(18) . . ?
C22 O2 Li 109.1(17) . . ?
C16 O3 C17 114.9(17) . . ?
C16 O3 Li 112.8(18) . . ?
C17 O3 Li 109.7(17) . . ?
C18 O4 Li 109.3(18) . . ?
C19 O4 C18 114(2) . . ?
C19 O4 Li 111.1(18) . . ?
C20 O5 Li 107.9(18) . . ?
C21 O5 C20 113.2(17) . . ?
C21 O5 Li 109.7(17) . . ?
C2 C1 P2 121.8(15) . . ?
C2 C1 C6 117.8(19) . . ?
C6 C1 P2 120.4(15) . . ?
C3 C2 C1 121.3(19) . . ?
C2 C3 C4 119.8(19) . . ?
C2 C3 C7 123.4(19) . . ?
C4 C3 C7 116.8(19) . . ?
C3 C4 C5 121(2) . . ?
C4 C5 C11 121.2(19) . . ?
C6 C5 C4 117.9(19) . . ?
C6 C5 C11 120.8(19) . . ?
C5 C6 C1 122.0(19) . . ?
C3 C7 C8 111.9(18) . . ?
C3 C7 C9 112.2(19) . . ?
C3 C7 C10 110.1(18) . . ?
C8 C7 C9 107.8(19) . . ?
C8 C7 C10 108.3(19) . . ?
C9 C7 C10 106(2) . . ?
C12 C11 C5 107.3(19) . . ?
C12 C11 C13 107(2) . . ?
C13 C11 C5 112.5(18) . . ?
C14 C11 C5 108.1(19) . . ?
C14 C11 C12 110(2) . . ?
C14 C11 C13 112(2) . . ?
O2 C15 C16 107.6(19) . . ?
O3 C16 C15 106.8(19) . . ?
O3 C17 C18 106.3(19) . . ?
O4 C18 C17 110.1(19) . . ?
O4 C19 C20 106(2) . . ?
O5 C20 C19 113(2) . . ?
O5 C21 C22 105.6(17) . . ?
O2 C22 C21 110.5(18) . . ?
C24 C23 P1 120.5(16) . . ?
C24 C23 C28 121.3(19) . . ?
C28 C23 P1 117.8(14) . . ?
C23 C24 C25 121(2) . . ?
C24 C25 C29 123(2) . . ?
C26 C25 C24 116(2) . . ?
C26 C25 C29 121.2(19) . . ?
C25 C26 C27 125.4(19) . . ?
C26 C27 C33 122.5(18) . . ?
C28 C27 C26 116.5(18) . . ?
C28 C27 C33 121.0(18) . . ?
C27 C28 C23 119.6(18) . . ?
C30 C29 C25 112.1(19) . . ?
C30 C29 C31 110(2) . . ?
C31 C29 C25 108(2) . . ?
C32 C29 C25 109(2) . . ?
C32 C29 C30 108(2) . . ?
C32 C29 C31 110(2) . . ?
C27 C33 C34 109(2) . . ?
C35 C33 C27 108.7(19) . . ?
C35 C33 C34 109(2) . . ?
C35 C33 C36 109(2) . . ?
C36 C33 C27 112.8(19) . . ?
C36 C33 C34 108(2) . . ?
O6 C37 W1 178(2) . . ?
O7 C38 W1 176(2) . . ?
O8 C39 W1 179(2) . . ?
O9 C40 W1 180(2) . . ?
O10 C41 W1 178(2) . . ?
O11 C42 W2 178(3) . . ?
O12 C43 W2 175.1(19) . . ?
O13 C44 W2 177(2) . . ?
O14 C45 W2 176.9(19) . . ?
O15 C46 W2 174(2) . . ?
O1 Li O2 117(2) . . ?
O1 Li O3 118.3(19) . . ?
O1 Li O4 115(2) . . ?
O1 Li O5 112(2) . . ?
O3 Li O2 77.9(14) . . ?
O3 Li O4 80.8(16) . . ?
O3 Li O5 129.3(18) . . ?
O4 Li O2 128.7(18) . . ?
O4 Li O5 79.7(14) . . ?
O5 Li O2 79.0(14) . . ?
C37' W1' P1' 179.0(6) . . ?
C37' W1' C38' 87.8(9) . . ?
C37' W1' C39' 90.6(8) . . ?
C37' W1' C40' 85.9(9) . . ?
C37' W1' C41' 90.8(9) . . ?
C38' W1' P1' 91.7(7) . . ?
C39' W1' P1' 90.3(6) . . ?
C39' W1' C38' 92.6(9) . . ?
C39' W1' C40' 89.7(8) . . ?
C39' W1' C41' 177.5(9) . . ?
C40' W1' P1' 94.6(6) . . ?
C40' W1' C38' 173.3(9) . . ?
C41' W1' P1' 88.4(7) . . ?
C41' W1' C38' 89.5(9) . . ?
C41' W1' C40' 88.3(8) . . ?
C42' W2' P1' 172.8(6) . . ?
C42' W2' C43' 84.9(8) . . ?
C42' W2' C44' 90.3(9) . . ?
C42' W2' C45' 88.8(8) . . ?
C42' W2' C46' 86.9(8) . . ?
C43' W2' P1' 99.6(6) . . ?
C44' W2' P1' 95.6(7) . . ?
C44' W2' C43' 84.9(9) . . ?
C44' W2' C45' 93.8(9) . . ?
C44' W2' C46' 173.4(9) . . ?
C45' W2' P1' 86.8(5) . . ?
C45' W2' C43' 173.5(8) . . ?
C46' W2' P1' 87.6(6) . . ?
C46' W2' C43' 88.9(8) . . ?
C46' W2' C45' 92.1(8) . . ?
W2' P1' W1' 120.62(19) . . ?
P2' P1' W1' 105.5(2) . . ?
P2' P1' W2' 105.5(2) . . ?
C23' P1' W1' 107.8(6) . . ?
C23' P1' W2' 115.4(6) . . ?
C23' P1' P2' 99.4(6) . . ?
O1' P2' P1' 110.8(6) . . ?
O1' P2' C1' 111.1(8) . . ?
C1' P2' P1' 114.3(7) . . ?
P2' O1' Li' 132.4(14) . . ?
C15' O2' Li' 106(2) . . ?
C22' O2' C15' 111(2) . . ?
C22' O2' Li' 112(2) . . ?
C16' O3' C17' 113(2) . . ?
C16' O3' Li' 108.1(19) . . ?
C17' O3' Li' 103(2) . . ?
C18' O4' C19' 110(2) . . ?
C18' O4' Li' 113(2) . . ?
C19' O4' Li' 106(2) . . ?
C20' O5' C21' 106.1(17) . . ?
C20' O5' Li' 125(2) . . ?
C21' O5' Li' 107.2(16) . . ?
C2' C1' P2' 118.2(16) . . ?
C6' C1' P2' 121.4(17) . . ?
C6' C1' C2' 120(2) . . ?
C1' C2' C3' 121(2) . . ?
C2' C3' C7' 121(3) . . ?
C4' C3' C2' 116(2) . . ?
C4' C3' C7' 124(3) . . ?
C3' C4' C5' 126(3) . . ?
C4' C5' C6' 118(2) . . ?
C4' C5' C11' 122(3) . . ?
C6' C5' C11' 120(3) . . ?
C1' C6' C5' 120(2) . . ?
C3' C7' C8' 114(3) . . ?
C3' C7' C10' 109(2) . . ?
C9' C7' C3' 112(3) . . ?
C9' C7' C8' 108(3) . . ?
C9' C7' C10' 112(3) . . ?
C10' C7' C8' 101(2) . . ?
C5' C11' C13' 109(3) . . ?
C12' C11' C5' 109(3) . . ?
C12' C11' C13' 97(3) . . ?
C14' C11' C5' 113(4) . . ?
C14' C11' C12' 114(4) . . ?
C14' C11' C13' 114(4) . . ?
O2' C15' C16' 119(2) . . ?
O2' C15' Li' 43.4(14) . . ?
C16' C15' Li' 80.4(17) . . ?
O3' C16' C15' 102(2) . . ?
O3' C17' C18' 120(2) . . ?
O3' C17' Li' 47.3(15) . . ?
C18' C17' Li' 82.3(17) . . ?
O4' C18' C17' 95(2) . . ?
O4' C19' C20' 121(2) . . ?
O5' C20' C19' 93(2) . . ?
O5' C21' C22' 109(2) . . ?
O2' C22' C21' 109(2) . . ?
O2' C22' Li' 39.8(14) . . ?
C21' C22' Li' 76.8(17) . . ?
C24' C23' P1' 122.1(16) . . ?
C24' C23' C28' 118.1(18) . . ?
C28' C23' P1' 119.6(14) . . ?
C23' C24' C25' 123(2) . . ?
C24' C25' C26' 116.6(19) . . ?
C24' C25' C29' 123(2) . . ?
C26' C25' C29' 120.7(19) . . ?
C27' C26' C25' 124(2) . . ?
C26' C27' C28' 117(2) . . ?
C26' C27' C33' 120.6(19) . . ?
C28' C27' C33' 122.6(18) . . ?
C27' C28' C23' 122.1(19) . . ?
C30' C29' C25' 113.1(19) . . ?
C30' C29' C31' 110(2) . . ?
C30' C29' C32' 105.5(19) . . ?
C31' C29' C25' 110.5(18) . . ?
C31' C29' C32' 109.5(19) . . ?
C32' C29' C25' 107.9(19) . . ?
C27' C33' C35' 108.8(17) . . ?
C34' C33' C27' 108.6(19) . . ?
C34' C33' C35' 109.3(19) . . ?
C34' C33' C36' 109.3(18) . . ?
C36' C33' C27' 113.6(17) . . ?
C36' C33' C35' 107.1(18) . . ?
O6' C37' W1' 177(2) . . ?
O7' C38' W1' 177(2) . . ?
O8' C39' W1' 175.6(18) . . ?
O9' C40' W1' 176.5(18) . . ?
O10' C41' W1' 177(2) . . ?
O11' C42' W2' 178.9(18) . . ?
O12' C43' W2' 170.2(18) . . ?
O13' C44' W2' 175(2) . . ?
O14' C45' W2' 174.2(18) . . ?
O15' C46' W2' 173.9(18) . . ?
O1' Li' O3' 108.1(16) . . ?
O1' Li' O4' 100.1(12) . . ?
O1' Li' O5' 115.5(18) . . ?
O1' Li' C15' 128.1(19) . . ?
O1' Li' C17' 105.6(14) . . ?
O1' Li' C22' 142(2) . . ?
O2' Li' O1' 126(2) . . ?
O2' Li' O3' 84.5(14) . . ?
O2' Li' O4' 133.4(15) . . ?
O2' Li' O5' 85.3(13) . . ?
O2' Li' C15' 30.1(7) . . ?
O2' Li' C17' 108.2(15) . . ?
O2' Li' C22' 27.8(7) . . ?
O3' Li' O4' 78.6(16) . . ?
O3' Li' C15' 54.4(10) . . ?
O3' Li' C17' 29.6(8) . . ?
O3' Li' C22' 97.5(10) . . ?
O4' Li' C15' 118.9(15) . . ?
O4' Li' C17' 49.2(11) . . ?
O4' Li' C22' 112.7(14) . . ?
O5' Li' O3' 132.2(17) . . ?
O5' Li' O4' 75.3(15) . . ?
O5' Li' C15' 107.0(10) . . ?
O5' Li' C17' 115.4(17) . . ?
O5' Li' C22' 58.6(9) . . ?
C15' Li' C17' 80.0(12) . . ?
C15' Li' C22' 49.9(7) . . ?
C22' Li' C17' 110.5(12) . . ?
C48 O16 C49 104(3) . . ?
O16 C48 C47 105(3) . . ?
O16 C49 C50 107(3) . . ?
C48' O16' C49' 118(4) . . ?
O16' C48' C47' 106(3) . . ?
O16' C49' C50' 97(4) . . ?

_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_5908g
_database_code_depnum_ccdc_archive 'CCDC 2021632'
loop_
_audit_author_name
_audit_author_address
'Gregor Schnakenburg'
;University of Bonn
Germany
;
_audit_update_record             
;
2020-08-05 deposited with the CCDC.	2021-01-19 downloaded from the CCDC.
;
_audit_creation_date             2019-02-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.04.18 svn.r3501 for OlexSys, GUI svn.r5488)
;
_shelx_SHELXL_version_number     2017/1
_chemical_name_common            ?
_chemical_name_systematic        AS-401
_chemical_formula_moiety         'C43 H55 N O10 P2 W2, C4 H9 O'
_chemical_formula_sum            'C47 H64 N O11 P2 W2'
_chemical_formula_weight         1248.63
_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'
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      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y+1/2, -z+1/2'

_cell_length_a                   9.5701(14)
_cell_length_b                   22.718(3)
_cell_length_c                   24.433(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5312.1(12)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    6077
_cell_measurement_temperature    100
_cell_measurement_theta_max      24.03
_cell_measurement_theta_min      2.29
_shelx_estimated_absorpt_T_max   0.878
_shelx_estimated_absorpt_T_min   0.298
_exptl_absorpt_coefficient_mu    4.441
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.4928
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1389 before and 0.1055 after correction. The Ratio of minimum to maximum transmission is 0.6604. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.561
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             2476
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1622
_diffrn_reflns_av_unetI/netI     0.1086
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            83420
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.998
_diffrn_reflns_theta_min         2.657
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker X8-KappaApexII'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.812
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     1.000
_reflns_number_gt                9739
_reflns_number_total             12809
_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       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_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         1.584
_refine_diff_density_min         -2.851
_refine_diff_density_rms         0.224
_refine_ls_abs_structure_details 
;
 Flack x determined using 3537 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.009(8)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         12809
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0867
_refine_ls_R_factor_gt           0.0522
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0383P)²+0.3764P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1002
_refine_ls_wR_factor_ref         0.1154
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Uiso/Uaniso restraints and constraints
Uanis(C27) \\sim Ueq, Uanis(C26) \\sim Ueq, Uanis(C28) \\sim Ueq, Uanis(C34)
\\sim Ueq, Uanis(C39) \\sim Ueq, Uanis(C8) \\sim Ueq: with sigma of 0.002 and
sigma for terminal atoms of 0.004
Uanis(C20) \\sim Ueq, Uanis(C15) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
Uanis(C37) \\sim Ueq: with sigma of 0.002 and sigma for terminal atoms of 0.004
Uanis(C19) \\sim Ueq, Uanis(C36) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.004
3.a Riding coordinates:
 N(H)
3.b Secondary CH2 refined with riding coordinates:
 C45(H45A,H45B)
3.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C6(H6), C16(H16), C18(H18), C20(H20), C46(H46)
3.d Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C), C10(H10A,H10B,H10C), C12(H12A,H12B,H12C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C22(H22A,H22B,H22C), C23(H23A,H23B,
 H23C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C),
 C33(H33A,H33B,H33C), C44(H44A,H44B,H44C), C47(H47A,H47B,H47C)
;
_atom_sites_solution_hydrogens   mixed
_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 0.93964(5) 0.38080(2) 0.38036(2) 0.01804(12) Uani 1 1 d . . . . .
W2 W 0.79211(5) 0.30697(2) 0.22028(2) 0.01923(13) Uani 1 1 d . . . . .
P1 P 0.7525(3) 0.37731(16) 0.30308(13) 0.0170(7) Uani 1 1 d . . . . .
P2 P 0.5513(4) 0.35875(14) 0.34545(13) 0.0167(7) Uani 1 1 d . . . . .
O1 O 1.1750(10) 0.3958(5) 0.4696(4) 0.033(3) Uani 1 1 d . . . . .
O2 O 1.1258(10) 0.4556(5) 0.2968(4) 0.032(3) Uani 1 1 d . . . . .
O3 O 0.8069(11) 0.4918(4) 0.4414(4) 0.033(2) Uani 1 1 d . . . . .
O4 O 0.8077(10) 0.2940(4) 0.4675(4) 0.034(3) Uani 1 1 d . . . . .
O5 O 1.0716(11) 0.2593(4) 0.3423(4) 0.033(2) Uani 1 1 d . . . . .
O6 O 0.8606(11) 0.2250(5) 0.1200(5) 0.040(3) Uani 1 1 d . . . . .
O7 O 1.1200(10) 0.3231(5) 0.2299(4) 0.043(3) Uani 1 1 d . . . . .
O8 O 0.8049(14) 0.4156(5) 0.1386(4) 0.047(3) Uani 1 1 d . . . . .
O9 O 0.4804(11) 0.2828(5) 0.1830(4) 0.042(3) Uani 1 1 d . . . . .
O10 O 0.7868(10) 0.1990(4) 0.3028(4) 0.031(2) Uani 1 1 d . . . . .
N N 0.5735(10) 0.2934(4) 0.3723(4) 0.018(2) Uani 1 1 d . . . . .
H H 0.635972 0.276036 0.352786 0.021 Uiso 1 1 d R . . . .
C1 C 0.7009(13) 0.4508(5) 0.2774(5) 0.020(3) Uani 1 1 d . . . . .
C2 C 0.5979(13) 0.4551(6) 0.2373(5) 0.020(3) Uani 1 1 d . . . . .
H2 H 0.554121 0.420297 0.224356 0.024 Uiso 1 1 calc R . . . .
C3 C 0.5579(14) 0.5086(6) 0.2161(5) 0.021(3) Uani 1 1 d . . . . .
C4 C 0.6276(15) 0.5585(6) 0.2339(5) 0.025(3) Uani 1 1 d . . . . .
H4 H 0.602492 0.595434 0.218564 0.030 Uiso 1 1 calc R . . . .
C5 C 0.7327(13) 0.5568(6) 0.2731(6) 0.021(3) Uani 1 1 d . . . . .
C6 C 0.7655(13) 0.5019(6) 0.2952(5) 0.018(3) Uani 1 1 d . . . . .
H6 H 0.834061 0.499497 0.323264 0.021 Uiso 1 1 calc R . . . .
C7 C 0.4379(16) 0.5138(6) 0.1730(5) 0.026(3) Uani 1 1 d . . . . .
C8 C 0.3698(18) 0.4547(7) 0.1599(7) 0.044(4) Uani 1 1 d . U . . .
H8A H 0.439236 0.428302 0.143566 0.066 Uiso 1 1 calc GR . . . .
H8B H 0.292696 0.460680 0.134120 0.066 Uiso 1 1 calc GR . . . .
H8C H 0.333641 0.437040 0.193701 0.066 Uiso 1 1 calc GR . . . .
C9 C 0.4981(19) 0.5379(7) 0.1192(7) 0.049(5) Uani 1 1 d . . . . .
H9A H 0.527168 0.578920 0.124356 0.073 Uiso 1 1 calc GR . . . .
H9B H 0.426566 0.535995 0.090526 0.073 Uiso 1 1 calc GR . . . .
H9C H 0.579041 0.514233 0.108244 0.073 Uiso 1 1 calc GR . . . .
C10 C 0.3256(16) 0.5569(8) 0.1961(6) 0.046(5) Uani 1 1 d . . . . .
H10A H 0.284186 0.540167 0.229291 0.069 Uiso 1 1 calc GR . . . .
H10B H 0.252392 0.562979 0.168585 0.069 Uiso 1 1 calc GR . . . .
H10C H 0.369477 0.594752 0.204836 0.069 Uiso 1 1 calc GR . . . .
C11 C 0.8131(14) 0.6125(6) 0.2900(5) 0.027(3) Uani 1 1 d . . . . .
C12 C 0.9046(16) 0.6308(7) 0.2416(6) 0.042(4) Uani 1 1 d . . . . .
H12A H 0.974510 0.600143 0.234557 0.063 Uiso 1 1 calc GR . . . .
H12B H 0.951942 0.667902 0.250130 0.063 Uiso 1 1 calc GR . . . .
H12C H 0.846129 0.635961 0.209016 0.063 Uiso 1 1 calc GR . . . .
C13 C 0.7109(17) 0.6633(7) 0.3016(6) 0.038(4) Uani 1 1 d . . . . .
H13A H 0.661238 0.673610 0.267839 0.057 Uiso 1 1 calc GR . . . .
H13B H 0.763104 0.697602 0.314749 0.057 Uiso 1 1 calc GR . . . .
H13C H 0.643437 0.651021 0.329487 0.057 Uiso 1 1 calc GR . . . .
C14 C 0.9014(19) 0.6040(7) 0.3404(7) 0.051(5) Uani 1 1 d . . . . .
H14A H 0.842680 0.589744 0.370441 0.076 Uiso 1 1 calc GR . . . .
H14B H 0.943919 0.641657 0.350753 0.076 Uiso 1 1 calc GR . . . .
H14C H 0.975031 0.575206 0.332758 0.076 Uiso 1 1 calc GR . . . .
C15 C 0.5131(13) 0.4116(6) 0.3977(5) 0.017(3) Uani 1 1 d . U . . .
C16 C 0.4581(12) 0.4672(5) 0.3836(5) 0.018(3) Uani 1 1 d . . . . .
H16 H 0.444408 0.477274 0.346254 0.021 Uiso 1 1 calc R . . . .
C17 C 0.4243(15) 0.5072(6) 0.4244(5) 0.023(3) Uani 1 1 d . . . . .
C18 C 0.4494(14) 0.4911(6) 0.4790(5) 0.021(3) Uani 1 1 d . . . . .
H18 H 0.427448 0.518655 0.506974 0.025 Uiso 1 1 calc R . . . .
C19 C 0.5050(13) 0.4369(6) 0.4941(5) 0.017(3) Uani 1 1 d . U . . .
C20 C 0.5352(12) 0.3982(5) 0.4522(4) 0.014(3) Uani 1 1 d . U . . .
H20 H 0.572890 0.360730 0.461235 0.017 Uiso 1 1 calc R . . . .
C21 C 0.3604(16) 0.5671(7) 0.4120(6) 0.031(4) Uani 1 1 d . . . . .
C22 C 0.3469(16) 0.5792(7) 0.3502(6) 0.032(4) Uani 1 1 d . . . . .
H22A H 0.309785 0.618978 0.344496 0.048 Uiso 1 1 calc GR . . . .
H22B H 0.283255 0.550391 0.333768 0.048 Uiso 1 1 calc GR . . . .
H22C H 0.438989 0.576033 0.332900 0.048 Uiso 1 1 calc GR . . . .
C23 C 0.4538(17) 0.6161(6) 0.4363(6) 0.038(4) Uani 1 1 d . . . . .
H23A H 0.460208 0.611103 0.476093 0.057 Uiso 1 1 calc GR . . . .
H23B H 0.412962 0.654673 0.428068 0.057 Uiso 1 1 calc GR . . . .
H23C H 0.547438 0.613653 0.420262 0.057 Uiso 1 1 calc GR . . . .
C24 C 0.2136(16) 0.5712(7) 0.4385(6) 0.037(4) Uani 1 1 d . . . . .
H24A H 0.222706 0.569716 0.478416 0.055 Uiso 1 1 calc GR . . . .
H24B H 0.156132 0.538091 0.426018 0.055 Uiso 1 1 calc GR . . . .
H24C H 0.169149 0.608293 0.427786 0.055 Uiso 1 1 calc GR . . . .
C25 C 0.5286(13) 0.4196(6) 0.5546(5) 0.022(3) Uani 1 1 d . . . . .
C26 C 0.683(2) 0.4038(10) 0.5620(8) 0.066(6) Uani 1 1 d . U . . .
H26A H 0.697845 0.362870 0.550889 0.099 Uiso 1 1 calc GR . . . .
H26B H 0.708623 0.408595 0.600535 0.099 Uiso 1 1 calc GR . . . .
H26C H 0.740090 0.429883 0.539327 0.099 Uiso 1 1 calc GR . . . .
C27 C 0.495(2) 0.4693(8) 0.5931(7) 0.053(5) Uani 1 1 d . U . . .
H27A H 0.551351 0.503766 0.583689 0.080 Uiso 1 1 calc GR . . . .
H27B H 0.515252 0.457211 0.630769 0.080 Uiso 1 1 calc GR . . . .
H27C H 0.395380 0.479277 0.589968 0.080 Uiso 1 1 calc GR . . . .
C28 C 0.439(2) 0.3666(8) 0.5690(7) 0.057(5) Uani 1 1 d . U . . .
H28A H 0.340632 0.375337 0.560688 0.086 Uiso 1 1 calc GR . . . .
H28B H 0.448283 0.357824 0.608091 0.086 Uiso 1 1 calc GR . . . .
H28C H 0.469051 0.332500 0.547514 0.086 Uiso 1 1 calc GR . . . .
C29 C 0.4012(12) 0.3609(6) 0.3006(5) 0.020(3) Uani 1 1 d . . . . .
H29A H 0.386499 0.401251 0.287780 0.031 Uiso 1 1 calc GR . . . .
H29B H 0.318327 0.347488 0.320615 0.031 Uiso 1 1 calc GR . . . .
H29C H 0.417481 0.334985 0.269169 0.031 Uiso 1 1 calc GR . . . .
C30 C 0.4707(13) 0.2474(5) 0.3893(5) 0.020(3) Uani 1 1 d . . . . .
C31 C 0.3500(13) 0.2757(6) 0.4211(5) 0.023(3) Uani 1 1 d . . . . .
H31A H 0.384775 0.290742 0.456146 0.035 Uiso 1 1 calc GR . . . .
H31B H 0.277255 0.246213 0.427822 0.035 Uiso 1 1 calc GR . . . .
H31C H 0.310916 0.308218 0.399672 0.035 Uiso 1 1 calc GR . . . .
C32 C 0.5481(15) 0.2046(6) 0.4250(5) 0.025(3) Uani 1 1 d . . . . .
H32A H 0.621335 0.185190 0.403540 0.038 Uiso 1 1 calc GR . . . .
H32B H 0.482907 0.174979 0.439038 0.038 Uiso 1 1 calc GR . . . .
H32C H 0.590722 0.225742 0.455737 0.038 Uiso 1 1 calc GR . . . .
C33 C 0.4128(13) 0.2150(6) 0.3386(5) 0.023(3) Uani 1 1 d . . . . .
H33A H 0.355524 0.242186 0.316965 0.034 Uiso 1 1 calc GR . . . .
H33B H 0.355490 0.181598 0.350377 0.034 Uiso 1 1 calc GR . . . .
H33C H 0.490682 0.200716 0.316170 0.034 Uiso 1 1 calc GR . . . .
C34 C 1.0910(15) 0.3905(7) 0.4362(5) 0.030(3) Uani 1 1 d . U . . .
C35 C 1.0553(15) 0.4295(6) 0.3266(5) 0.025(3) Uani 1 1 d . . . . .
C36 C 0.8518(14) 0.4533(6) 0.4177(5) 0.021(3) Uani 1 1 d . U . . .
C37 C 0.8479(14) 0.3265(6) 0.4354(5) 0.023(3) Uani 1 1 d . U . . .
C38 C 1.0243(13) 0.3050(7) 0.3531(5) 0.027(3) Uani 1 1 d . . . . .
C39 C 0.8354(15) 0.2541(7) 0.1581(6) 0.028(3) Uani 1 1 d . U . . .
C40 C 0.9999(14) 0.3179(6) 0.2293(5) 0.025(3) Uani 1 1 d . . . . .
C41 C 0.7977(16) 0.3756(7) 0.1689(5) 0.029(3) Uani 1 1 d . . . . .
C42 C 0.5878(14) 0.2918(7) 0.1988(5) 0.028(4) Uani 1 1 d . . . . .
C43 C 0.7884(14) 0.2387(6) 0.2725(5) 0.026(3) Uani 1 1 d . . . . .
O11 O 0.0801(13) 0.6646(5) 0.5502(4) 0.048(3) Uani 1 1 d . . . . .
C44 C -0.135(2) 0.6350(12) 0.5128(8) 0.081(8) Uani 1 1 d . . . . .
H44A H -0.159011 0.619746 0.549135 0.122 Uiso 1 1 calc GR . . . .
H44B H -0.091739 0.603629 0.491071 0.122 Uiso 1 1 calc GR . . . .
H44C H -0.219501 0.648934 0.494433 0.122 Uiso 1 1 calc GR . . . .
C45 C -0.035(2) 0.6842(10) 0.5187(8) 0.064(6) Uani 1 1 d . . . . .
H45A H -0.003448 0.697346 0.482160 0.077 Uiso 1 1 calc R . . . .
H45B H -0.081561 0.717772 0.537122 0.077 Uiso 1 1 calc R . . . .
C46 C 0.184(2) 0.7084(10) 0.5536(8) 0.069(7) Uani 1 1 d . . . . .
H46 H 0.180801 0.746628 0.537906 0.083 Uiso 1 1 calc R . . . .
C47 C 0.301(2) 0.6821(11) 0.5878(8) 0.081(8) Uani 1 1 d . . . . .
H47A H 0.271098 0.678806 0.625992 0.121 Uiso 1 1 calc GR . . . .
H47B H 0.383709 0.707595 0.585643 0.121 Uiso 1 1 calc GR . . . .
H47C H 0.324792 0.642935 0.573691 0.121 Uiso 1 1 calc GR . . . .


_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 2.604(3) . ?
W1 C34 2.002(14) . ?
W1 C35 2.043(14) . ?
W1 C36 2.061(14) . ?
W1 C37 2.026(14) . ?
W1 C38 2.016(16) . ?
W2 P1 2.606(3) . ?
W2 C39 1.980(15) . ?
W2 C40 2.016(14) . ?
W2 C41 2.003(15) . ?
W2 C42 2.054(14) . ?
W2 C43 2.008(15) . ?
P1 P2 2.226(5) . ?
P1 C1 1.851(13) . ?
P2 N 1.638(10) . ?
P2 C15 1.790(13) . ?
P2 C29 1.807(12) . ?
O1 C34 1.151(15) . ?
O2 C35 1.156(16) . ?
O3 C36 1.135(15) . ?
O4 C37 1.143(15) . ?
O5 C38 1.163(17) . ?
O6 C39 1.167(16) . ?
O7 C40 1.156(15) . ?
O8 C41 1.174(16) . ?
O9 C42 1.118(16) . ?
O10 C43 1.168(16) . ?
N C30 1.494(15) . ?
C1 C2 1.392(18) . ?
C1 C6 1.386(17) . ?
C2 C3 1.376(17) . ?
C3 C4 1.384(18) . ?
C3 C7 1.562(18) . ?
C4 C5 1.389(18) . ?
C5 C6 1.396(17) . ?
C5 C11 1.537(17) . ?
C7 C8 1.53(2) . ?
C7 C9 1.54(2) . ?
C7 C10 1.56(2) . ?
C11 C12 1.530(18) . ?
C11 C13 1.54(2) . ?
C11 C14 1.505(19) . ?
C15 C16 1.412(17) . ?
C15 C20 1.383(16) . ?
C16 C17 1.386(17) . ?
C17 C18 1.403(17) . ?
C17 C21 1.52(2) . ?
C18 C19 1.393(18) . ?
C19 C20 1.380(16) . ?
C19 C25 1.546(17) . ?
C21 C22 1.541(19) . ?
C21 C23 1.55(2) . ?
C21 C24 1.55(2) . ?
C25 C26 1.53(2) . ?
C25 C27 1.51(2) . ?
C25 C28 1.52(2) . ?
C30 C31 1.533(17) . ?
C30 C32 1.501(17) . ?
C30 C33 1.544(17) . ?
O11 C45 1.42(2) . ?
O11 C46 1.41(2) . ?
C44 C45 1.47(3) . ?
C46 C47 1.52(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C34 W1 P1 174.4(4) . . ?
C34 W1 C35 89.2(5) . . ?
C34 W1 C36 84.6(6) . . ?
C34 W1 C37 85.9(6) . . ?
C34 W1 C38 91.6(5) . . ?
C35 W1 P1 85.6(4) . . ?
C35 W1 C36 94.2(5) . . ?
C36 W1 P1 93.7(4) . . ?
C37 W1 P1 99.5(4) . . ?
C37 W1 C35 172.6(6) . . ?
C37 W1 C36 90.9(5) . . ?
C38 W1 P1 90.6(4) . . ?
C38 W1 C35 91.9(6) . . ?
C38 W1 C36 172.8(5) . . ?
C38 W1 C37 82.7(6) . . ?
C39 W2 P1 176.3(4) . . ?
C39 W2 C40 87.3(6) . . ?
C39 W2 C41 89.2(6) . . ?
C39 W2 C42 84.3(6) . . ?
C39 W2 C43 91.3(5) . . ?
C40 W2 P1 89.0(4) . . ?
C40 W2 C42 171.0(5) . . ?
C41 W2 P1 90.8(4) . . ?
C41 W2 C40 87.0(6) . . ?
C41 W2 C42 89.8(6) . . ?
C41 W2 C43 179.2(6) . . ?
C42 W2 P1 99.4(4) . . ?
C43 W2 P1 88.7(4) . . ?
C43 W2 C40 92.4(6) . . ?
C43 W2 C42 90.9(6) . . ?
W1 P1 W2 118.78(12) . . ?
P2 P1 W1 105.28(14) . . ?
P2 P1 W2 111.76(16) . . ?
C1 P1 W1 113.7(4) . . ?
C1 P1 W2 109.2(4) . . ?
C1 P1 P2 95.6(4) . . ?
N P2 P1 104.2(4) . . ?
N P2 C15 110.4(6) . . ?
N P2 C29 111.7(6) . . ?
C15 P2 P1 112.4(4) . . ?
C15 P2 C29 104.6(6) . . ?
C29 P2 P1 113.6(4) . . ?
C30 N P2 131.3(8) . . ?
C2 C1 P1 119.4(10) . . ?
C6 C1 P1 122.0(10) . . ?
C6 C1 C2 118.6(12) . . ?
C3 C2 C1 121.6(12) . . ?
C2 C3 C4 118.1(12) . . ?
C2 C3 C7 121.7(12) . . ?
C4 C3 C7 120.2(12) . . ?
C3 C4 C5 122.9(13) . . ?
C4 C5 C6 117.0(12) . . ?
C4 C5 C11 121.8(12) . . ?
C6 C5 C11 121.2(12) . . ?
C1 C6 C5 121.7(12) . . ?
C8 C7 C3 112.9(12) . . ?
C8 C7 C9 107.1(12) . . ?
C8 C7 C10 109.5(14) . . ?
C9 C7 C3 109.2(12) . . ?
C9 C7 C10 110.1(13) . . ?
C10 C7 C3 108.1(11) . . ?
C5 C11 C13 110.4(11) . . ?
C12 C11 C5 107.6(11) . . ?
C12 C11 C13 107.6(12) . . ?
C14 C11 C5 113.4(12) . . ?
C14 C11 C12 110.2(13) . . ?
C14 C11 C13 107.6(12) . . ?
C16 C15 P2 120.2(9) . . ?
C20 C15 P2 120.6(10) . . ?
C20 C15 C16 119.3(11) . . ?
C17 C16 C15 119.9(12) . . ?
C16 C17 C18 118.3(12) . . ?
C16 C17 C21 122.4(12) . . ?
C18 C17 C21 119.3(12) . . ?
C19 C18 C17 123.2(12) . . ?
C18 C19 C25 122.3(11) . . ?
C20 C19 C18 116.6(11) . . ?
C20 C19 C25 121.1(12) . . ?
C19 C20 C15 122.8(12) . . ?
C17 C21 C22 112.9(12) . . ?
C17 C21 C23 109.6(12) . . ?
C17 C21 C24 109.5(13) . . ?
C22 C21 C23 107.3(13) . . ?
C22 C21 C24 108.8(13) . . ?
C23 C21 C24 108.7(12) . . ?
C26 C25 C19 108.3(12) . . ?
C27 C25 C19 112.0(12) . . ?
C27 C25 C26 108.0(13) . . ?
C27 C25 C28 109.1(13) . . ?
C28 C25 C19 109.9(11) . . ?
C28 C25 C26 109.5(14) . . ?
N C30 C31 110.1(10) . . ?
N C30 C32 106.8(10) . . ?
N C30 C33 110.2(10) . . ?
C31 C30 C33 109.6(10) . . ?
C32 C30 C31 110.4(11) . . ?
C32 C30 C33 109.6(11) . . ?
O1 C34 W1 177.9(12) . . ?
O2 C35 W1 177.0(13) . . ?
O3 C36 W1 175.5(12) . . ?
O4 C37 W1 173.9(12) . . ?
O5 C38 W1 173.6(12) . . ?
O6 C39 W2 177.0(13) . . ?
O7 C40 W2 174.3(12) . . ?
O8 C41 W2 178.1(14) . . ?
O9 C42 W2 174.4(12) . . ?
O10 C43 W2 179.8(14) . . ?
C46 O11 C45 111.2(15) . . ?
O11 C45 C44 108.6(18) . . ?
O11 C46 C47 106.0(17) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
#END------------------------------------------------------------------------
