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

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

data_sud12
_database_code_depnum_ccdc_archive 'CCDC 1415361'
# end Validation Reply Form


_audit_update_record             
;
2015-07-27 deposited with the CCDC.
2015-09-03 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT201_sud12               
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 6 Report
RESPONSE: Disordered atoms were refined isotropically
;
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2013
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C38 H62 Cl N O3 W'
_chemical_formula_weight         800.18

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'
Cl Cl 0.1484 0.1585 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

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

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

_cell_length_a                   26.8944(19)
_cell_length_b                   14.716(1)
_cell_length_c                   20.1230(14)
_cell_angle_alpha                90
_cell_angle_beta                 101.8459(13)
_cell_angle_gamma                90
_cell_volume                     7794.6(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9550
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      28.0

_exptl_crystal_description       plates
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.364
_exptl_crystal_F_000             3296
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.227
_exptl_crystal_size_mid          0.127
_exptl_crystal_size_min          0.043
_exptl_absorpt_coefficient_mu    3.066
_shelx_estimated_absorpt_T_min   0.543
_shelx_estimated_absorpt_T_max   0.879
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.5561
_exptl_absorpt_correction_T_max  0.8882
_exptl_absorpt_process_details   
'based on measured indexed crystal faces, Bruker SHELXTL  v6.14 (Bruker 2008)'

_exptl_special_details           ?

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            91255
_diffrn_reflns_av_unetI/netI     0.0140
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.547
_diffrn_reflns_theta_max         27.495
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8954
_reflns_number_gt                8263
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Bruker APEX2 (Bruker, 2008)'
_computing_cell_refinement       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT (Bruker, 2008)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'

_refine_special_details          
; 
All H atoms were positioned geometrically ( C---H = 0.93/1.00 Å) and 
allowed to ride with Uiso(H)= 1.2/1.5Ueq(C). 
Methyl ones were allowed to rotate around the corresponding C---C. 

The two protons on C30 were obtained from a Difference Fourier and refined
 freely. The structure has two disordered regions in two sets of methyl groups
 on C12 and C24 which were refined in two parts with their site occupation
 factors dependently refined.

;


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0247P)²+34.9471P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8954
_refine_ls_number_parameters     413
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0266
_refine_ls_wR_factor_ref         0.0632
_refine_ls_wR_factor_gt          0.0622
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_restrained_S_all      1.128
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.15753(2) 0.93736(2) 0.11416(2) 0.01532(4) Uani 1 1 d . . . . .
Cl1 Cl 0.17957(3) 0.91222(5) 0.24078(4) 0.02492(15) Uani 1 1 d . . . . .
O1 O 0.12102(8) 0.83098(13) 0.10959(11) 0.0208(4) Uani 1 1 d . . . . .
O2 O 0.21362(7) 1.01904(13) 0.12224(10) 0.0187(4) Uani 1 1 d . . . . .
O3 O 0.11426(8) 1.02712(14) 0.13056(10) 0.0205(4) Uani 1 1 d . . . . .
N1 N 0.21586(9) 0.85611(16) 0.10412(13) 0.0199(5) Uani 1 1 d . . . . .
C1 C 0.12519(11) 0.73860(18) 0.10973(14) 0.0179(5) Uani 1 1 d . . . . .
C2 C 0.08349(10) 0.68481(19) 0.11709(14) 0.0182(5) Uani 1 1 d . . . . .
C3 C 0.09081(11) 0.5913(2) 0.11738(15) 0.0202(6) Uani 1 1 d . . . . .
H3A H 0.0636 0.5531 0.1232 0.024 Uiso 1 1 calc R U . . .
C4 C 0.13619(11) 0.55066(19) 0.10955(14) 0.0191(5) Uani 1 1 d . . . . .
C5 C 0.17593(11) 0.6073(2) 0.10150(14) 0.0191(5) Uani 1 1 d . . . . .
H5A H 0.2070 0.5812 0.0953 0.023 Uiso 1 1 calc R U . . .
C6 C 0.17109(11) 0.70148(19) 0.10232(14) 0.0192(5) Uani 1 1 d . . . . .
C7 C 0.21779(12) 0.7566(2) 0.09659(19) 0.0282(7) Uani 1 1 d . . . . .
H7A H 0.2466 0.7337 0.1313 0.034 Uiso 1 1 calc R U . . .
H7B H 0.2258 0.7436 0.0517 0.034 Uiso 1 1 calc R U . . .
C8 C 0.03274(11) 0.7282(2) 0.12304(17) 0.0265(7) Uani 1 1 d . . . . .
C9 C 0.03952(13) 0.7904(2) 0.18567(18) 0.0325(7) Uani 1 1 d . . . . .
H9A H 0.0500 0.7540 0.2269 0.049 Uiso 1 1 calc R U . . .
H9B H 0.0073 0.8208 0.1868 0.049 Uiso 1 1 calc R U . . .
H9C H 0.0656 0.8361 0.1832 0.049 Uiso 1 1 calc R U . . .
C10 C 0.01154(13) 0.7831(3) 0.05810(19) 0.0361(8) Uani 1 1 d . . . . .
H10A H 0.0358 0.8308 0.0525 0.054 Uiso 1 1 calc R U . . .
H10B H -0.0209 0.8109 0.0618 0.054 Uiso 1 1 calc R U . . .
H10C H 0.0063 0.7425 0.0187 0.054 Uiso 1 1 calc R U . . .
C11 C -0.00703(14) 0.6564(3) 0.1299(3) 0.0470(11) Uani 1 1 d . . . . .
H11A H 0.0042 0.6225 0.1722 0.070 Uiso 1 1 calc R U . . .
H11B H -0.0112 0.6144 0.0913 0.070 Uiso 1 1 calc R U . . .
H11C H -0.0395 0.6862 0.1304 0.070 Uiso 1 1 calc R U . . .
C12 C 0.14293(13) 0.4469(2) 0.11152(17) 0.0259(6) Uani 1 1 d . . . . .
C13 C 0.09333(17) 0.3966(3) 0.1109(2) 0.0328(11) Uiso 0.789(7) 1 d . . P A 1
H13A H 0.0892 0.3869 0.1576 0.049 Uiso 0.789(7) 1 calc R U P A 1
H13B H 0.0940 0.3378 0.0883 0.049 Uiso 0.789(7) 1 calc R U P A 1
H13C H 0.0648 0.4328 0.0863 0.049 Uiso 0.789(7) 1 calc R U P A 1
C14 C 0.16405(18) 0.4137(3) 0.0508(2) 0.0323(10) Uiso 0.789(7) 1 d . . P A 1
H14A H 0.2010 0.4216 0.0604 0.049 Uiso 0.789(7) 1 calc R U P A 1
H14B H 0.1489 0.4490 0.0105 0.049 Uiso 0.789(7) 1 calc R U P A 1
H14C H 0.1558 0.3492 0.0427 0.049 Uiso 0.789(7) 1 calc R U P A 1
C15 C 0.18130(18) 0.4206(3) 0.1774(2) 0.0349(11) Uiso 0.789(7) 1 d . . P A 1
H15A H 0.2009 0.4744 0.1958 0.052 Uiso 0.789(7) 1 calc R U P A 1
H15B H 0.2044 0.3737 0.1671 0.052 Uiso 0.789(7) 1 calc R U P A 1
H15C H 0.1628 0.3973 0.2110 0.052 Uiso 0.789(7) 1 calc R U P A 1
C13' C 0.0972(9) 0.4108(17) 0.0449(12) 0.059(6) Uiso 0.211(7) 1 d . . P A 2
H13D H 0.0857 0.4622 0.0147 0.089 Uiso 0.211(7) 1 calc R U P A 2
H13E H 0.0685 0.3860 0.0621 0.089 Uiso 0.211(7) 1 calc R U P A 2
H13F H 0.1113 0.3636 0.0198 0.089 Uiso 0.211(7) 1 calc R U P A 2
C14' C 0.1859(9) 0.4158(16) 0.0892(13) 0.056(6) Uiso 0.211(7) 1 d . . P A 2
H14D H 0.2166 0.4341 0.1217 0.084 Uiso 0.211(7) 1 calc R U P A 2
H14E H 0.1865 0.4421 0.0446 0.084 Uiso 0.211(7) 1 calc R U P A 2
H14F H 0.1847 0.3494 0.0856 0.084 Uiso 0.211(7) 1 calc R U P A 2
C15' C 0.1320(11) 0.414(2) 0.1707(14) 0.073(8) Uiso 0.211(7) 1 d . . P A 2
H15D H 0.1578 0.4346 0.2093 0.109 Uiso 0.211(7) 1 calc R U P A 2
H15E H 0.1317 0.3472 0.1694 0.109 Uiso 0.211(7) 1 calc R U P A 2
H15F H 0.0985 0.4359 0.1755 0.109 Uiso 0.211(7) 1 calc R U P A 2
C16 C 0.26182(11) 0.98990(19) 0.12394(14) 0.0184(5) Uani 1 1 d . . . . .
C17 C 0.30523(11) 1.04531(19) 0.13683(14) 0.0187(5) Uani 1 1 d . . . . .
C18 C 0.35076(11) 1.00087(19) 0.13539(14) 0.0195(6) Uani 1 1 d . . . . .
H18A H 0.3811 1.0359 0.1438 0.023 Uiso 1 1 calc R U . . .
C19 C 0.35467(11) 0.9076(2) 0.12231(14) 0.0199(6) Uani 1 1 d . . . . .
C20 C 0.31058(11) 0.85521(19) 0.11092(15) 0.0209(6) Uani 1 1 d . . . . .
H20A H 0.3121 0.7919 0.1022 0.025 Uiso 1 1 calc R U . . .
C21 C 0.26399(11) 0.8967(2) 0.11248(14) 0.0198(6) Uani 1 1 d . . . . .
C22 C 0.30236(11) 1.14649(19) 0.15425(15) 0.0211(6) Uani 1 1 d . . . . .
C23 C 0.26798(12) 1.1978(2) 0.09612(17) 0.0281(7) Uani 1 1 d . . . . .
H23A H 0.2806 1.1895 0.0542 0.042 Uiso 1 1 calc R U . . .
H23B H 0.2681 1.2627 0.1072 0.042 Uiso 1 1 calc R U . . .
H23C H 0.2333 1.1742 0.0898 0.042 Uiso 1 1 calc R U . . .
C24 C 0.35478(12) 1.1914(2) 0.16679(19) 0.0322(7) Uani 1 1 d . . . . .
H24A H 0.3683 1.1889 0.1252 0.048 Uiso 1 1 calc R U . . .
H24B H 0.3778 1.1592 0.2033 0.048 Uiso 1 1 calc R U . . .
H24C H 0.3518 1.2550 0.1800 0.048 Uiso 1 1 calc R U . . .
C25 C 0.28178(14) 1.1556(2) 0.21979(17) 0.0325(7) Uani 1 1 d . . . . .
H25A H 0.2781 1.2201 0.2299 0.049 Uiso 1 1 calc R U . . .
H25B H 0.3055 1.1270 0.2574 0.049 Uiso 1 1 calc R U . . .
H25C H 0.2486 1.1256 0.2138 0.049 Uiso 1 1 calc R U . . .
C26 C 0.40728(11) 0.8661(2) 0.12288(16) 0.0236(6) Uani 1 1 d . . . . .
C27 C 0.43170(15) 0.9157(3) 0.0698(2) 0.0279(9) Uiso 0.845(6) 1 d . . P B 1
H27A H 0.4083 0.9624 0.0469 0.042 Uiso 0.845(6) 1 calc R U P B 1
H27B H 0.4387 0.8718 0.0363 0.042 Uiso 0.845(6) 1 calc R U P B 1
H27C H 0.4636 0.9443 0.0926 0.042 Uiso 0.845(6) 1 calc R U P B 1
C28 C 0.40377(16) 0.7656(3) 0.1037(2) 0.0324(10) Uiso 0.845(6) 1 d . . P B 1
H28A H 0.3964 0.7596 0.0541 0.049 Uiso 0.845(6) 1 calc R U P B 1
H28B H 0.3765 0.7370 0.1220 0.049 Uiso 0.845(6) 1 calc R U P B 1
H28C H 0.4361 0.7357 0.1226 0.049 Uiso 0.845(6) 1 calc R U P B 1
C29 C 0.44072(17) 0.8778(3) 0.1927(2) 0.0343(10) Uiso 0.845(6) 1 d . . P B 1
H29A H 0.4558 0.9387 0.1965 0.051 Uiso 0.845(6) 1 calc R U P B 1
H29B H 0.4678 0.8320 0.1995 0.051 Uiso 0.845(6) 1 calc R U P B 1
H29C H 0.4202 0.8703 0.2274 0.051 Uiso 0.845(6) 1 calc R U P B 1
C27' C 0.4102(14) 0.812(3) 0.0666(18) 0.069(10) Uiso 0.155(6) 1 d . . P B 2
H27D H 0.4050 0.8499 0.0257 0.103 Uiso 0.155(6) 1 calc R U P B 2
H27E H 0.3839 0.7649 0.0611 0.103 Uiso 0.155(6) 1 calc R U P B 2
H27F H 0.4438 0.7833 0.0735 0.103 Uiso 0.155(6) 1 calc R U P B 2
C28' C 0.4204(12) 0.786(2) 0.1870(15) 0.054(8) Uiso 0.155(6) 1 d . . P B 2
H28D H 0.3982 0.7335 0.1749 0.081 Uiso 0.155(6) 1 calc R U P B 2
H28E H 0.4144 0.8129 0.2293 0.081 Uiso 0.155(6) 1 calc R U P B 2
H28F H 0.4559 0.7672 0.1931 0.081 Uiso 0.155(6) 1 calc R U P B 2
C29' C 0.4499(14) 0.924(2) 0.1456(19) 0.069(10) Uiso 0.155(6) 1 d . . P B 2
H29D H 0.4479 0.9766 0.1151 0.104 Uiso 0.155(6) 1 calc R U P B 2
H29E H 0.4813 0.8905 0.1454 0.104 Uiso 0.155(6) 1 calc R U P B 2
H29F H 0.4498 0.9452 0.1917 0.104 Uiso 0.155(6) 1 calc R U P B 2
C30 C 0.12543(12) 0.9488(2) 0.00628(16) 0.0243(6) Uani 1 1 d . . . . .
H30A H 0.1283(14) 0.885(3) -0.0116(18) 0.029(9) Uiso 1 1 d . . . . .
H30B H 0.0851(14) 0.964(3) 0.0031(18) 0.028(9) Uiso 1 1 d . . . . .
C31 C 0.14220(12) 1.0153(2) -0.04333(16) 0.0283(7) Uani 1 1 d . . . . .
C32 C 0.13973(14) 1.1134(2) -0.01954(18) 0.0355(8) Uani 1 1 d . . . . .
H32A H 0.1047 1.1283 -0.0167 0.053 Uiso 1 1 calc R U . . .
H32B H 0.1510 1.1544 -0.0519 0.053 Uiso 1 1 calc R U . . .
H32C H 0.1619 1.1206 0.0253 0.053 Uiso 1 1 calc R U . . .
C33 C 0.10585(16) 1.0066(3) -0.11258(18) 0.0437(9) Uani 1 1 d . . . . .
H33A H 0.1073 0.9445 -0.1297 0.066 Uiso 1 1 calc R U . . .
H33B H 0.1159 1.0495 -0.1446 0.066 Uiso 1 1 calc R U . . .
H33C H 0.0711 1.0201 -0.1076 0.066 Uiso 1 1 calc R U . . .
C34 C 0.19646(15) 0.9934(3) -0.0515(2) 0.0469(10) Uani 1 1 d . . . . .
H34A H 0.1985 0.9293 -0.0640 0.070 Uiso 1 1 calc R U . . .
H34B H 0.2203 1.0050 -0.0086 0.070 Uiso 1 1 calc R U . . .
H34C H 0.2052 1.0318 -0.0872 0.070 Uiso 1 1 calc R U . . .
C35 C 0.09067(13) 1.0965(2) 0.16497(18) 0.0303(7) Uani 1 1 d . . . . .
C36 C 0.06041(15) 1.0479(3) 0.2099(2) 0.0406(9) Uani 1 1 d . . . . .
H36A H 0.0834 1.0110 0.2434 0.061 Uiso 1 1 calc R U . . .
H36B H 0.0350 1.0085 0.1819 0.061 Uiso 1 1 calc R U . . .
H36C H 0.0433 1.0928 0.2333 0.061 Uiso 1 1 calc R U . . .
C37 C 0.13326(16) 1.1536(3) 0.2052(2) 0.0472(10) Uani 1 1 d . . . . .
H37A H 0.1546 1.1158 0.2398 0.071 Uiso 1 1 calc R U . . .
H37B H 0.1189 1.2037 0.2272 0.071 Uiso 1 1 calc R U . . .
H37C H 0.1539 1.1783 0.1745 0.071 Uiso 1 1 calc R U . . .
C38 C 0.05524(16) 1.1501(3) 0.1097(2) 0.0446(10) Uani 1 1 d . . . . .
H38A H 0.0310 1.1085 0.0821 0.067 Uiso 1 1 calc R U . . .
H38B H 0.0753 1.1806 0.0807 0.067 Uiso 1 1 calc R U . . .
H38C H 0.0368 1.1955 0.1307 0.067 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 O3 1.8345(19) . ?
W1 O1 1.8403(19) . ?
W1 O2 1.9095(19) . ?
W1 N1 2.015(2) . ?
W1 C30 2.172(3) . ?
W1 Cl1 2.5221(7) . ?
O1 C1 1.364(3) . ?
O2 C16 1.359(3) . ?
O3 C35 1.451(4) . ?
N1 C21 1.404(4) . ?
N1 C7 1.474(4) . ?
C1 C6 1.386(4) . ?
C1 C2 1.405(4) . ?
C2 C3 1.390(4) . ?
C2 C8 1.534(4) . ?
C3 C4 1.397(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.391(4) . ?
C4 C12 1.538(4) . ?
C5 C6 1.392(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.519(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 C11 1.530(5) . ?
C8 C9 1.538(5) . ?
C8 C10 1.542(5) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C15' 1.37(3) . ?
C12 C14' 1.40(2) . ?
C12 C13 1.523(5) . ?
C12 C14 1.529(6) . ?
C12 C15 1.553(5) . ?
C12 C13' 1.71(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C13' H13D 0.9800 . ?
C13' H13E 0.9800 . ?
C13' H13F 0.9800 . ?
C14' H14D 0.9800 . ?
C14' H14E 0.9800 . ?
C14' H14F 0.9800 . ?
C15' H15D 0.9800 . ?
C15' H15E 0.9800 . ?
C15' H15F 0.9800 . ?
C16 C21 1.394(4) . ?
C16 C17 1.404(4) . ?
C17 C18 1.394(4) . ?
C17 C22 1.535(4) . ?
C18 C19 1.405(4) . ?
C18 H18A 0.9500 . ?
C19 C20 1.394(4) . ?
C19 C26 1.539(4) . ?
C20 C21 1.400(4) . ?
C20 H20A 0.9500 . ?
C22 C24 1.531(4) . ?
C22 C23 1.533(4) . ?
C22 C25 1.537(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C27' 1.40(4) . ?
C26 C29' 1.43(4) . ?
C26 C29 1.515(5) . ?
C26 C28 1.527(5) . ?
C26 C27 1.546(5) . ?
C26 C28' 1.73(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C27' H27D 0.9800 . ?
C27' H27E 0.9800 . ?
C27' H27F 0.9800 . ?
C28' H28D 0.9800 . ?
C28' H28E 0.9800 . ?
C28' H28F 0.9800 . ?
C29' H29D 0.9800 . ?
C29' H29E 0.9800 . ?
C29' H29F 0.9800 . ?
C30 C31 1.530(4) . ?
C30 H30A 1.02(4) . ?
C30 H30B 1.10(4) . ?
C31 C32 1.528(5) . ?
C31 C33 1.535(5) . ?
C31 C34 1.536(5) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.514(5) . ?
C35 C37 1.514(5) . ?
C35 C38 1.528(5) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 W1 O1 105.66(9) . . ?
O3 W1 O2 92.90(9) . . ?
O1 W1 O2 160.71(9) . . ?
O3 W1 N1 168.75(9) . . ?
O1 W1 N1 84.75(9) . . ?
O2 W1 N1 76.38(9) . . ?
O3 W1 C30 89.27(11) . . ?
O1 W1 C30 85.28(11) . . ?
O2 W1 C30 100.43(10) . . ?
N1 W1 C30 95.96(11) . . ?
O3 W1 Cl1 87.14(7) . . ?
O1 W1 Cl1 86.45(7) . . ?
O2 W1 Cl1 89.35(6) . . ?
N1 W1 Cl1 89.30(7) . . ?
C30 W1 Cl1 169.74(9) . . ?
C1 O1 W1 143.60(19) . . ?
C16 O2 W1 122.43(17) . . ?
C35 O3 W1 161.5(2) . . ?
C21 N1 C7 112.6(2) . . ?
C21 N1 W1 116.92(19) . . ?
C7 N1 W1 130.12(19) . . ?
O1 C1 C6 117.9(2) . . ?
O1 C1 C2 119.6(3) . . ?
C6 C1 C2 122.5(3) . . ?
C3 C2 C1 116.3(3) . . ?
C3 C2 C8 122.7(3) . . ?
C1 C2 C8 121.1(3) . . ?
C2 C3 C4 123.4(3) . . ?
C2 C3 H3A 118.3 . . ?
C4 C3 H3A 118.3 . . ?
C5 C4 C3 117.8(3) . . ?
C5 C4 C12 120.6(3) . . ?
C3 C4 C12 121.6(3) . . ?
C4 C5 C6 121.3(3) . . ?
C4 C5 H5A 119.4 . . ?
C6 C5 H5A 119.4 . . ?
C1 C6 C5 118.8(3) . . ?
C1 C6 C7 124.5(3) . . ?
C5 C6 C7 116.7(3) . . ?
N1 C7 C6 118.4(3) . . ?
N1 C7 H7A 107.7 . . ?
C6 C7 H7A 107.7 . . ?
N1 C7 H7B 107.7 . . ?
C6 C7 H7B 107.7 . . ?
H7A C7 H7B 107.1 . . ?
C11 C8 C2 111.6(3) . . ?
C11 C8 C9 107.8(3) . . ?
C2 C8 C9 110.7(3) . . ?
C11 C8 C10 107.1(3) . . ?
C2 C8 C10 109.4(3) . . ?
C9 C8 C10 110.1(3) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C15' C12 C14' 120.1(16) . . ?
C13 C12 C14 107.8(3) . . ?
C15' C12 C4 109.2(13) . . ?
C14' C12 C4 114.6(10) . . ?
C13 C12 C4 112.6(3) . . ?
C14 C12 C4 111.0(3) . . ?
C13 C12 C15 108.3(3) . . ?
C14 C12 C15 108.2(3) . . ?
C4 C12 C15 108.8(3) . . ?
C15' C12 C13' 108.8(15) . . ?
C14' C12 C13' 98.9(14) . . ?
C4 C12 C13' 103.1(9) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C13' H13D 109.5 . . ?
C12 C13' H13E 109.5 . . ?
H13D C13' H13E 109.5 . . ?
C12 C13' H13F 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
C12 C14' H14D 109.5 . . ?
C12 C14' H14E 109.5 . . ?
H14D C14' H14E 109.5 . . ?
C12 C14' H14F 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
C12 C15' H15D 109.5 . . ?
C12 C15' H15E 109.5 . . ?
H15D C15' H15E 109.5 . . ?
C12 C15' H15F 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
O2 C16 C21 112.2(2) . . ?
O2 C16 C17 125.0(3) . . ?
C21 C16 C17 122.7(3) . . ?
C18 C17 C16 115.1(3) . . ?
C18 C17 C22 123.0(3) . . ?
C16 C17 C22 121.8(3) . . ?
C17 C18 C19 124.2(3) . . ?
C17 C18 H18A 117.9 . . ?
C19 C18 H18A 117.9 . . ?
C20 C19 C18 118.5(3) . . ?
C20 C19 C26 122.1(3) . . ?
C18 C19 C26 119.4(3) . . ?
C19 C20 C21 119.3(3) . . ?
C19 C20 H20A 120.3 . . ?
C21 C20 H20A 120.3 . . ?
C16 C21 C20 120.1(3) . . ?
C16 C21 N1 111.7(3) . . ?
C20 C21 N1 128.2(3) . . ?
C24 C22 C23 107.7(3) . . ?
C24 C22 C17 111.7(3) . . ?
C23 C22 C17 110.8(2) . . ?
C24 C22 C25 107.6(3) . . ?
C23 C22 C25 110.1(3) . . ?
C17 C22 C25 108.9(2) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C27' C26 C29' 115(2) . . ?
C29 C26 C28 109.8(3) . . ?
C27' C26 C19 115.1(15) . . ?
C29' C26 C19 116.2(15) . . ?
C29 C26 C19 109.4(3) . . ?
C28 C26 C19 111.9(3) . . ?
C29 C26 C27 109.4(3) . . ?
C28 C26 C27 107.2(3) . . ?
C19 C26 C27 109.1(3) . . ?
C27' C26 C28' 100.4(19) . . ?
C29' C26 C28' 98.1(18) . . ?
C19 C26 C28' 108.8(11) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C26 C27' H27D 109.5 . . ?
C26 C27' H27E 109.5 . . ?
H27D C27' H27E 109.5 . . ?
C26 C27' H27F 109.5 . . ?
H27D C27' H27F 109.5 . . ?
H27E C27' H27F 109.5 . . ?
C26 C28' H28D 109.5 . . ?
C26 C28' H28E 109.5 . . ?
H28D C28' H28E 109.5 . . ?
C26 C28' H28F 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?
C26 C29' H29D 109.5 . . ?
C26 C29' H29E 109.5 . . ?
H29D C29' H29E 109.5 . . ?
C26 C29' H29F 109.5 . . ?
H29D C29' H29F 109.5 . . ?
H29E C29' H29F 109.5 . . ?
C31 C30 W1 126.3(2) . . ?
C31 C30 H30A 108(2) . . ?
W1 C30 H30A 104(2) . . ?
C31 C30 H30B 104.9(19) . . ?
W1 C30 H30B 105.0(19) . . ?
H30A C30 H30B 108(3) . . ?
C32 C31 C30 111.2(3) . . ?
C32 C31 C33 107.6(3) . . ?
C30 C31 C33 108.7(3) . . ?
C32 C31 C34 109.6(3) . . ?
C30 C31 C34 110.5(3) . . ?
C33 C31 C34 109.1(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O3 C35 C36 107.1(3) . . ?
O3 C35 C37 106.8(3) . . ?
C36 C35 C37 112.6(3) . . ?
O3 C35 C38 106.5(3) . . ?
C36 C35 C38 110.3(3) . . ?
C37 C35 C38 113.1(3) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?

_refine_diff_density_max         1.336
_refine_diff_density_min         -0.932
_refine_diff_density_rms         0.094

_shelxl_version_number           2013-3

####################################################################### 
# 
# 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_sud13
_database_code_depnum_ccdc_archive 'CCDC 1415362'

# end Validation Reply Form

_audit_update_record             
;
2015-07-27 deposited with the CCDC.
2015-09-03 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_PLAT201_sud13               
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 12 Report
RESPONSE: Disordered atoms were refined isotropically
;
_vrf_PLAT043_sud13               
;
PROBLEM: Calculated and Reported Mol. Weight Differ by .. 36.08 Check
RESPONSE: Intensity contributions of severely disordered solvent 
molecules were removed from the data by using program SQUEEZE
thus the difference in reported and expected chemical formula.
;
_vrf_PLAT601_sud13               
;
PROBLEM: Structure Contains Solvent Accessible VOIDS of . 170 Ang3
RESPONSE: Intensity contributions of severely disordered solvent 
molecules were removed from the data by using program SQUEEZE
thus the difference in reported and expected chemical formula.
;
# publcif _publ_body_element loop end

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H60 N1 O3 W1, C19 H18 P1, 0.5(C5 H12)'
_chemical_formula_sum            'C59.50 H84 N O3 P W'
_chemical_formula_weight         1076.09

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

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

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

_cell_length_a                   14.1363(3)
_cell_length_b                   17.4732(4)
_cell_length_c                   22.8371(4)
_cell_angle_alpha                90
_cell_angle_beta                 99.3665(11)
_cell_angle_gamma                90
_cell_volume                     5565.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9980
_cell_measurement_theta_min      2.0
_cell_measurement_theta_max      28.0

_exptl_crystal_description       plates
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.284
_exptl_crystal_F_000             2244
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.267
_exptl_crystal_size_mid          0.178
_exptl_crystal_size_min          0.064
_exptl_absorpt_coefficient_mu    2.146
_shelx_estimated_absorpt_T_min   0.598
_shelx_estimated_absorpt_T_max   0.875
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.7239
_exptl_absorpt_correction_T_max  0.9015
_exptl_absorpt_process_details   
'based on measured indexed crystal faces, Bruker SHELXTL  v6.14 (Bruker 2008)'

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            126389
_diffrn_reflns_av_unetI/netI     0.0420
_diffrn_reflns_av_R_equivalents  0.0624
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.587
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             12808
_reflns_number_gt                10167
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
; 
All H atoms were positioned geometrically ( C---H = 0.93/1.00 Å) and 
allowed to ride with Uiso(H)= 1.2/1.5Ueq(C). 
Methyl ones were allowed to rotate around the corresponding C---C. 

The half pentane solvent molecule (located on an inversion center) was
 disordered and could not be modeled properly, thus program SQUEEZE, a part of
 the PLATON package of crystallographic software, was used to calculate the
 solvent disorder area and remove its contribution to the overall intensity
 data.  In studying the fine structure, the C7 and C131 protons were obtained
 from a Difference Fourier maps and refined freely.  Additionally, each of the
 three methyl groups on C12, C26, C31 and C35 are disordered and refined in two
 parts each with their site occupation parameters dependently refined. 
 Additionally, the Ueq of each set of three carbon atoms were constrained to be
 equivalent using EADP in SHELX2013.  The absence of any electron density near
 C30, and the short distance of W1-C30 indicate the bond is a triple bond. 
;

_computing_data_collection       'Bruker APEX2 (Bruker, 2008)'
_computing_cell_refinement       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT (Bruker, 2008)'
_computing_structure_solution    'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_computing_molecular_graphics    'SHELXL-2013 (Sheldrick, 2013)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0357P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12808
_refine_ls_number_parameters     570
_refine_ls_number_restraints     30
_refine_ls_R_factor_all          0.0404
_refine_ls_R_factor_gt           0.0284
_refine_ls_wR_factor_ref         0.0678
_refine_ls_wR_factor_gt          0.0652
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_restrained_S_all      0.993
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
W1 W 0.88607(2) 0.17736(2) 0.15768(2) 0.01736(4) Uani 1 1 d . . . . .
O1 O 0.76566(13) 0.18841(10) 0.19044(8) 0.0213(4) Uani 1 1 d . . . . .
O2 O 1.02879(13) 0.17644(10) 0.16919(8) 0.0222(4) Uani 1 1 d . . . . .
O3 O 0.88725(13) 0.27622(10) 0.12149(8) 0.0228(4) Uani 1 1 d . . . . .
N1 N 0.92901(16) 0.11561(13) 0.23559(10) 0.0212(5) Uani 1 1 d . . . . .
C1 C 0.75083(19) 0.19431(15) 0.24716(12) 0.0194(6) Uani 1 1 d . . . . .
C2 C 0.69041(19) 0.25146(15) 0.26463(12) 0.0218(6) Uani 1 1 d . . . . .
C3 C 0.6718(2) 0.24722(16) 0.32343(13) 0.0275(7) Uani 1 1 d . . . . .
H3A H 0.6305 0.2845 0.3360 0.033 Uiso 1 1 calc R U . . .
C4 C 0.7101(2) 0.19196(16) 0.36401(13) 0.0277(7) Uani 1 1 d . . . . .
C5 C 0.7727(2) 0.13869(16) 0.34562(12) 0.0246(6) Uani 1 1 d . . . . .
H5A H 0.8016 0.1012 0.3729 0.029 Uiso 1 1 calc R U . . .
C6 C 0.79352(19) 0.13930(15) 0.28836(12) 0.0214(6) Uani 1 1 d . . . . .
C7 C 0.8588(2) 0.07997(16) 0.26745(13) 0.0234(6) Uani 1 1 d . . . . .
H7A H 0.8188(18) 0.0411(15) 0.2421(11) 0.017(7) Uiso 1 1 d . . . . .
H7B H 0.892(2) 0.0528(18) 0.3015(13) 0.036(9) Uiso 1 1 d . . . . .
C8 C 0.6470(2) 0.31447(16) 0.22247(13) 0.0255(6) Uani 1 1 d . . . . .
C9 C 0.5799(2) 0.36741(18) 0.25063(15) 0.0369(8) Uani 1 1 d . . . . .
H9A H 0.5263 0.3375 0.2609 0.055 Uiso 1 1 calc R U . . .
H9B H 0.5551 0.4076 0.2223 0.055 Uiso 1 1 calc R U . . .
H9C H 0.6155 0.3908 0.2866 0.055 Uiso 1 1 calc R U . . .
C10 C 0.5882(2) 0.28051(19) 0.16618(13) 0.0337(7) Uani 1 1 d . . . . .
H10A H 0.5381 0.2471 0.1771 0.051 Uiso 1 1 calc R U . . .
H10B H 0.6303 0.2507 0.1448 0.051 Uiso 1 1 calc R U . . .
H10C H 0.5585 0.3220 0.1407 0.051 Uiso 1 1 calc R U . . .
C11 C 0.7284(2) 0.36470(16) 0.20613(14) 0.0317(7) Uani 1 1 d . . . . .
H11A H 0.7717 0.3331 0.1868 0.048 Uiso 1 1 calc R U . . .
H11B H 0.7642 0.3876 0.2422 0.048 Uiso 1 1 calc R U . . .
H11C H 0.7011 0.4053 0.1789 0.048 Uiso 1 1 calc R U . . .
C12 C 0.6798(3) 0.18633(18) 0.42580(15) 0.0412(9) Uani 1 1 d . . . . .
C13 C 0.6555(8) 0.2597(8) 0.4495(6) 0.037(2) Uiso 0.370(12) 1 d . . P A 1
H13A H 0.6106 0.2870 0.4194 0.055 Uiso 0.370(12) 1 calc R U P A 1
H13B H 0.6256 0.2513 0.4848 0.055 Uiso 0.370(12) 1 calc R U P A 1
H13C H 0.7139 0.2902 0.4603 0.055 Uiso 0.370(12) 1 calc R U P A 1
C14 C 0.7451(8) 0.1466(6) 0.4697(4) 0.037(2) Uiso 0.370(12) 1 d . . P A 1
H14A H 0.7615 0.0972 0.4537 0.055 Uiso 0.370(12) 1 calc R U P A 1
H14B H 0.8035 0.1772 0.4804 0.055 Uiso 0.370(12) 1 calc R U P A 1
H14C H 0.7152 0.1382 0.5050 0.055 Uiso 0.370(12) 1 calc R U P A 1
C15 C 0.5790(8) 0.1342(6) 0.4136(5) 0.037(2) Uiso 0.370(12) 1 d . . P A 1
H15A H 0.5318 0.1596 0.3836 0.055 Uiso 0.370(12) 1 calc R U P A 1
H15B H 0.5933 0.0832 0.3995 0.055 Uiso 0.370(12) 1 calc R U P A 1
H15C H 0.5528 0.1294 0.4507 0.055 Uiso 0.370(12) 1 calc R U P A 1
C13' C 0.6340(6) 0.2614(6) 0.4438(4) 0.0516(14) Uiso 0.630(12) 1 d . . P A 2
H13D H 0.6770 0.3044 0.4397 0.077 Uiso 0.630(12) 1 calc R U P A 2
H13E H 0.5724 0.2697 0.4179 0.077 Uiso 0.630(12) 1 calc R U P A 2
H13F H 0.6237 0.2577 0.4851 0.077 Uiso 0.630(12) 1 calc R U P A 2
C14' C 0.7769(5) 0.1767(5) 0.4751(3) 0.0516(14) Uiso 0.630(12) 1 d . . P A 2
H14D H 0.8184 0.2214 0.4735 0.077 Uiso 0.630(12) 1 calc R U P A 2
H14E H 0.7595 0.1728 0.5148 0.077 Uiso 0.630(12) 1 calc R U P A 2
H14F H 0.8111 0.1303 0.4665 0.077 Uiso 0.630(12) 1 calc R U P A 2
C15' C 0.6221(6) 0.1196(4) 0.4302(3) 0.0516(14) Uiso 0.630(12) 1 d . . P A 2
H15D H 0.6039 0.1175 0.4698 0.077 Uiso 0.630(12) 1 calc R U P A 2
H15E H 0.5642 0.1222 0.4002 0.077 Uiso 0.630(12) 1 calc R U P A 2
H15F H 0.6588 0.0737 0.4238 0.077 Uiso 0.630(12) 1 calc R U P A 2
C16 C 1.08078(19) 0.13350(15) 0.21222(11) 0.0191(6) Uani 1 1 d . . . . .
C17 C 1.17935(19) 0.12463(15) 0.21827(12) 0.0204(6) Uani 1 1 d . . . . .
C18 C 1.2233(2) 0.07936(15) 0.26595(12) 0.0238(6) Uani 1 1 d . . . . .
H18A H 1.2908 0.0723 0.2713 0.029 Uiso 1 1 calc R U . . .
C19 C 1.1717(2) 0.04441(16) 0.30568(12) 0.0248(6) Uani 1 1 d . . . . .
C20 C 1.0726(2) 0.05559(15) 0.29827(12) 0.0230(6) Uani 1 1 d . . . . .
H20A H 1.0367 0.0334 0.3257 0.028 Uiso 1 1 calc R U . . .
C21 C 1.02600(19) 0.09872(15) 0.25122(12) 0.0198(6) Uani 1 1 d . . . . .
C22 C 1.2358(2) 0.16295(16) 0.17404(14) 0.0271(7) Uani 1 1 d . . . . .
C23 C 1.3446(2) 0.1487(2) 0.18942(15) 0.0401(8) Uani 1 1 d . . . . .
H23A H 1.3681 0.1674 0.2296 0.060 Uiso 1 1 calc R U . . .
H23B H 1.3774 0.1758 0.1610 0.060 Uiso 1 1 calc R U . . .
H23C H 1.3574 0.0937 0.1874 0.060 Uiso 1 1 calc R U . . .
C24 C 1.2012(2) 0.13083(19) 0.11128(13) 0.0321(7) Uani 1 1 d . . . . .
H24A H 1.1324 0.1408 0.0999 0.048 Uiso 1 1 calc R U . . .
H24B H 1.2128 0.0755 0.1111 0.048 Uiso 1 1 calc R U . . .
H24C H 1.2363 0.1558 0.0829 0.048 Uiso 1 1 calc R U . . .
C25 C 1.2210(2) 0.25001(17) 0.17369(15) 0.0386(8) Uani 1 1 d . . . . .
H25A H 1.1527 0.2616 0.1624 0.058 Uiso 1 1 calc R U . . .
H25B H 1.2569 0.2735 0.1450 0.058 Uiso 1 1 calc R U . . .
H25C H 1.2442 0.2705 0.2134 0.058 Uiso 1 1 calc R U . . .
C26 C 1.2211(2) -0.00479(16) 0.35750(13) 0.0346(8) Uani 1 1 d D . . . .
C27 C 1.2322(4) 0.0426(3) 0.41483(18) 0.0493(10) Uiso 0.746(5) 1 d D . P B 1
H27A H 1.1698 0.0638 0.4198 0.074 Uiso 0.746(5) 1 calc R U P B 1
H27B H 1.2564 0.0099 0.4488 0.074 Uiso 0.746(5) 1 calc R U P B 1
H27C H 1.2776 0.0845 0.4125 0.074 Uiso 0.746(5) 1 calc R U P B 1
C27' C 1.2962(7) 0.0480(6) 0.3943(5) 0.0344(10) Uiso 0.254(5) 1 d D . P B 2
H27D H 1.3317 0.0759 0.3676 0.052 Uiso 0.254(5) 1 calc R U P B 2
H27E H 1.2636 0.0846 0.4168 0.052 Uiso 0.254(5) 1 calc R U P B 2
H27F H 1.3409 0.0170 0.4219 0.052 Uiso 0.254(5) 1 calc R U P B 2
C28 C 1.3164(3) -0.0388(3) 0.3479(2) 0.0493(10) Uiso 0.746(5) 1 d D . P B 1
H28A H 1.3434 -0.0693 0.3827 0.074 Uiso 0.746(5) 1 calc R U P B 1
H28B H 1.3063 -0.0716 0.3127 0.074 Uiso 0.746(5) 1 calc R U P B 1
H28C H 1.3609 0.0025 0.3423 0.074 Uiso 0.746(5) 1 calc R U P B 1
C28' C 1.2940(8) -0.0564(7) 0.3322(6) 0.0344(10) Uiso 0.254(5) 1 d D . P B 2
H28D H 1.3320 -0.0251 0.3090 0.052 Uiso 0.254(5) 1 calc R U P B 2
H28E H 1.3366 -0.0810 0.3649 0.052 Uiso 0.254(5) 1 calc R U P B 2
H28F H 1.2594 -0.0957 0.3065 0.052 Uiso 0.254(5) 1 calc R U P B 2
C29' C 1.1558(3) -0.0736(2) 0.3680(2) 0.0344(10) Uiso 0.746(5) 1 d D . P B 1
H29A H 1.0931 -0.0546 0.3745 0.052 Uiso 0.746(5) 1 calc R U P B 1
H29B H 1.1475 -0.1072 0.3332 0.052 Uiso 0.746(5) 1 calc R U P B 1
H29C H 1.1858 -0.1024 0.4030 0.052 Uiso 0.746(5) 1 calc R U P B 1
C29 C 1.1602(9) -0.0520(8) 0.3940(6) 0.0493(10) Uiso 0.254(5) 1 d D . P B 2
H29D H 1.2024 -0.0799 0.4252 0.074 Uiso 0.254(5) 1 calc R U P B 2
H29E H 1.1184 -0.0178 0.4123 0.074 Uiso 0.254(5) 1 calc R U P B 2
H29F H 1.1209 -0.0885 0.3680 0.074 Uiso 0.254(5) 1 calc R U P B 2
C30 C 0.85606(19) 0.10657(17) 0.10321(12) 0.0237(6) Uani 1 1 d . . . . .
C31 C 0.8592(2) 0.03179(18) 0.07017(13) 0.0302(7) Uani 1 1 d . . . . .
C32 C 0.7694(4) -0.0116(4) 0.0674(4) 0.0272(13) Uiso 0.57(2) 1 d . . P C 1
H32A H 0.7741 -0.0596 0.0458 0.041 Uiso 0.57(2) 1 calc R U P C 1
H32B H 0.7584 -0.0231 0.1078 0.041 Uiso 0.57(2) 1 calc R U P C 1
H32C H 0.7159 0.0188 0.0469 0.041 Uiso 0.57(2) 1 calc R U P C 1
C33 C 0.9491(10) -0.0131(7) 0.1016(5) 0.0272(13) Uiso 0.57(2) 1 d . . P C 1
H33A H 1.0065 0.0184 0.1021 0.041 Uiso 0.57(2) 1 calc R U P C 1
H33B H 0.9411 -0.0253 0.1424 0.041 Uiso 0.57(2) 1 calc R U P C 1
H33C H 0.9559 -0.0607 0.0799 0.041 Uiso 0.57(2) 1 calc R U P C 1
C34 C 0.8712(5) 0.0536(5) 0.0022(3) 0.0272(13) Uiso 0.57(2) 1 d . . P C 1
H34A H 0.9306 0.0826 0.0026 0.041 Uiso 0.57(2) 1 calc R U P C 1
H34B H 0.8737 0.0065 -0.0208 0.041 Uiso 0.57(2) 1 calc R U P C 1
H34C H 0.8164 0.0846 -0.0159 0.041 Uiso 0.57(2) 1 calc R U P C 1
C32' C 0.7727(6) -0.0221(5) 0.0887(6) 0.0306(17) Uiso 0.43(2) 1 d . . P C 2
H32D H 0.7770 -0.0223 0.1320 0.046 Uiso 0.43(2) 1 calc R U P C 2
H32E H 0.7104 -0.0014 0.0705 0.046 Uiso 0.43(2) 1 calc R U P C 2
H32F H 0.7794 -0.0745 0.0747 0.046 Uiso 0.43(2) 1 calc R U P C 2
C33' C 0.9497(13) -0.0081(10) 0.0952(6) 0.0306(17) Uiso 0.43(2) 1 d . . P C 2
H33D H 0.9559 -0.0100 0.1386 0.046 Uiso 0.43(2) 1 calc R U P C 2
H33E H 0.9486 -0.0603 0.0795 0.046 Uiso 0.43(2) 1 calc R U P C 2
H33F H 1.0044 0.0197 0.0841 0.046 Uiso 0.43(2) 1 calc R U P C 2
C34' C 0.8542(7) 0.0328(7) 0.0088(4) 0.0306(17) Uiso 0.43(2) 1 d . . P C 2
H34D H 0.7953 0.0587 -0.0095 0.046 Uiso 0.43(2) 1 calc R U P C 2
H34E H 0.9099 0.0602 -0.0014 0.046 Uiso 0.43(2) 1 calc R U P C 2
H34F H 0.8541 -0.0199 -0.0061 0.046 Uiso 0.43(2) 1 calc R U P C 2
C35 C 0.87724(19) 0.30951(15) 0.06335(13) 0.0300(7) Uani 1 1 d D . . . .
C36 C 0.8905(3) 0.3953(2) 0.07164(19) 0.0438(9) Uiso 0.788(6) 1 d D . P D 1
H36A H 0.8841 0.4202 0.0327 0.066 Uiso 0.788(6) 1 calc R U P D 1
H36B H 0.8415 0.4153 0.0934 0.066 Uiso 0.788(6) 1 calc R U P D 1
H36C H 0.9543 0.4057 0.0941 0.066 Uiso 0.788(6) 1 calc R U P D 1
C37 C 0.7802(3) 0.2879(3) 0.0293(2) 0.0438(9) Uiso 0.788(6) 1 d D . P D 1
H37A H 0.7725 0.3103 -0.0105 0.066 Uiso 0.788(6) 1 calc R U P D 1
H37B H 0.7754 0.2321 0.0262 0.066 Uiso 0.788(6) 1 calc R U P D 1
H37C H 0.7299 0.3074 0.0502 0.066 Uiso 0.788(6) 1 calc R U P D 1
C36' C 0.7705(5) 0.3249(12) 0.0453(10) 0.063(4) Uiso 0.212(6) 1 d D . P D 2
H36D H 0.7589 0.3478 0.0056 0.094 Uiso 0.212(6) 1 calc R U P D 2
H36E H 0.7351 0.2766 0.0448 0.094 Uiso 0.212(6) 1 calc R U P D 2
H36F H 0.7489 0.3601 0.0738 0.094 Uiso 0.212(6) 1 calc R U P D 2
C38 C 0.9565(3) 0.2769(3) 0.03277(19) 0.0438(9) Uiso 0.788(6) 1 d D . P D 1
H38A H 0.9514 0.2987 -0.0072 0.066 Uiso 0.788(6) 1 calc R U P D 1
H38B H 1.0191 0.2900 0.0559 0.066 Uiso 0.788(6) 1 calc R U P D 1
H38C H 0.9500 0.2212 0.0299 0.066 Uiso 0.788(6) 1 calc R U P D 1
C37' C 0.8805(15) 0.2529(9) 0.0132(6) 0.063(4) Uiso 0.212(6) 1 d D . P D 2
H37D H 0.8731 0.2804 -0.0247 0.094 Uiso 0.212(6) 1 calc R U P D 2
H37E H 0.9421 0.2259 0.0197 0.094 Uiso 0.212(6) 1 calc R U P D 2
H37F H 0.8282 0.2158 0.0122 0.094 Uiso 0.212(6) 1 calc R U P D 2
C38' C 0.9598(10) 0.3655(10) 0.0656(9) 0.063(4) Uiso 0.212(6) 1 d D . P D 2
H38D H 0.9568 0.3902 0.0268 0.094 Uiso 0.212(6) 1 calc R U P D 2
H38E H 0.9553 0.4044 0.0959 0.094 Uiso 0.212(6) 1 calc R U P D 2
H38F H 1.0207 0.3379 0.0755 0.094 Uiso 0.212(6) 1 calc R U P D 2
P1 P 0.04242(5) 0.34516(4) 0.35008(4) 0.02601(18) Uani 1 1 d . . . . .
C101 C 0.0257(2) 0.34981(17) 0.42644(13) 0.0273(7) Uani 1 1 d . . . . .
C102 C -0.0662(2) 0.3496(2) 0.44030(16) 0.0414(9) Uani 1 1 d . . . . .
H10D H -0.1202 0.3472 0.4095 0.050 Uiso 1 1 calc R U . . .
C103 C -0.0792(2) 0.3528(2) 0.49890(16) 0.0484(10) Uani 1 1 d . . . . .
H10E H -0.1423 0.3535 0.5083 0.058 Uiso 1 1 calc R U . . .
C104 C -0.0013(3) 0.3552(2) 0.54388(16) 0.0436(9) Uani 1 1 d . . . . .
H10F H -0.0109 0.3569 0.5841 0.052 Uiso 1 1 calc R U . . .
C105 C 0.0908(2) 0.35510(19) 0.53077(14) 0.0374(8) Uani 1 1 d . . . . .
H10G H 0.1444 0.3566 0.5618 0.045 Uiso 1 1 calc R U . . .
C106 C 0.1045(2) 0.35288(18) 0.47206(14) 0.0310(7) Uani 1 1 d . . . . .
H10H H 0.1676 0.3534 0.4628 0.037 Uiso 1 1 calc R U . . .
C111 C 0.1673(2) 0.33820(17) 0.34534(13) 0.0275(7) Uani 1 1 d . . . . .
C112 C 0.2122(2) 0.2673(2) 0.34941(15) 0.0391(8) Uani 1 1 d . . . . .
H11D H 0.1765 0.2220 0.3532 0.047 Uiso 1 1 calc R U . . .
C113 C 0.3094(3) 0.2633(2) 0.34791(16) 0.0496(10) Uani 1 1 d . . . . .
H11E H 0.3409 0.2151 0.3513 0.060 Uiso 1 1 calc R U . . .
C114 C 0.3615(2) 0.3293(2) 0.34144(15) 0.0438(9) Uani 1 1 d . . . . .
H11F H 0.4283 0.3259 0.3405 0.053 Uiso 1 1 calc R U . . .
C115 C 0.3171(2) 0.3994(2) 0.33634(14) 0.0407(8) Uani 1 1 d . . . . .
H11G H 0.3528 0.4444 0.3315 0.049 Uiso 1 1 calc R U . . .
C116 C 0.2194(2) 0.40426(19) 0.33831(14) 0.0363(8) Uani 1 1 d . . . . .
H11H H 0.1882 0.4526 0.3349 0.044 Uiso 1 1 calc R U . . .
C121 C -0.00628(19) 0.42883(17) 0.31119(13) 0.0255(6) Uani 1 1 d . . . . .
C122 C -0.0022(2) 0.43353(18) 0.25021(14) 0.0333(7) Uani 1 1 d . . . . .
H12A H 0.0241 0.3926 0.2307 0.040 Uiso 1 1 calc R U . . .
C123 C -0.0368(2) 0.4978(2) 0.21900(14) 0.0377(8) Uani 1 1 d . . . . .
H12B H -0.0327 0.5018 0.1780 0.045 Uiso 1 1 calc R U . . .
C124 C -0.0777(2) 0.55714(19) 0.24714(14) 0.0339(7) Uani 1 1 d . . . . .
H12C H -0.1014 0.6014 0.2254 0.041 Uiso 1 1 calc R U . . .
C125 C -0.0837(2) 0.55142(19) 0.30650(14) 0.0339(7) Uani 1 1 d . . . . .
H12D H -0.1133 0.5912 0.3254 0.041 Uiso 1 1 calc R U . . .
C126 C -0.0468(2) 0.48822(17) 0.33889(13) 0.0289(7) Uani 1 1 d . . . . .
H12E H -0.0493 0.4855 0.3802 0.035 Uiso 1 1 calc R U . . .
C131 C -0.0190(3) 0.2633(2) 0.3156(2) 0.0443(10) Uani 1 1 d . . . . .
H31X H 0.004(2) 0.217(2) 0.3414(15) 0.053(11) Uiso 1 1 d . . . . .
H31Y H -0.007(3) 0.264(2) 0.2776(18) 0.071(15) Uiso 1 1 d . . . . .
H31Z H -0.083(3) 0.271(2) 0.3188(18) 0.082(15) Uiso 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
W1 C30 1.757(3) . ?
W1 O3 1.9161(18) . ?
W1 O1 1.9771(18) . ?
W1 O2 1.9918(18) . ?
W1 N1 2.085(2) . ?
O1 C1 1.349(3) . ?
O2 C16 1.354(3) . ?
O3 C35 1.435(3) . ?
N1 C21 1.391(3) . ?
N1 C7 1.462(3) . ?
C1 C6 1.410(4) . ?
C1 C2 1.413(4) . ?
C2 C3 1.412(4) . ?
C2 C8 1.524(4) . ?
C3 C4 1.386(4) . ?
C3 H3A 0.9500 . ?
C4 C5 1.395(4) . ?
C4 C12 1.543(4) . ?
C5 C6 1.386(4) . ?
C5 H5A 0.9500 . ?
C6 C7 1.516(4) . ?
C7 H7A 1.00(3) . ?
C7 H7B 0.97(3) . ?
C8 C10 1.533(4) . ?
C8 C9 1.539(4) . ?
C8 C11 1.540(4) . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C14 1.427(10) . ?
C12 C15' 1.435(7) . ?
C12 C13 1.453(14) . ?
C12 C13' 1.547(10) . ?
C12 C14' 1.637(8) . ?
C12 C15 1.676(11) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C13' H13D 0.9800 . ?
C13' H13E 0.9800 . ?
C13' H13F 0.9800 . ?
C14' H14D 0.9800 . ?
C14' H14E 0.9800 . ?
C14' H14F 0.9800 . ?
C15' H15D 0.9800 . ?
C15' H15E 0.9800 . ?
C15' H15F 0.9800 . ?
C16 C17 1.386(4) . ?
C16 C21 1.409(4) . ?
C17 C18 1.406(4) . ?
C17 C22 1.538(4) . ?
C18 C19 1.394(4) . ?
C18 H18A 0.9500 . ?
C19 C20 1.398(4) . ?
C19 C26 1.535(4) . ?
C20 C21 1.388(4) . ?
C20 H20A 0.9500 . ?
C22 C25 1.535(4) . ?
C22 C23 1.541(4) . ?
C22 C24 1.543(4) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 C28 1.521(4) . ?
C26 C29 1.534(4) . ?
C26 C27 1.536(4) . ?
C26 C27' 1.548(4) . ?
C26 C28' 1.550(4) . ?
C26 C29' 1.558(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C27' H27D 0.9800 . ?
C27' H27E 0.9800 . ?
C27' H27F 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C28' H28D 0.9800 . ?
C28' H28E 0.9800 . ?
C28' H28F 0.9800 . ?
C29' H29A 0.9800 . ?
C29' H29B 0.9800 . ?
C29' H29C 0.9800 . ?
C29 H29D 0.9800 . ?
C29 H29E 0.9800 . ?
C29 H29F 0.9800 . ?
C30 C31 1.513(4) . ?
C31 C34' 1.393(9) . ?
C31 C32 1.471(7) . ?
C31 C33' 1.488(18) . ?
C31 C33 1.565(13) . ?
C31 C34 1.633(8) . ?
C31 C32' 1.652(10) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C32' H32D 0.9800 . ?
C32' H32E 0.9800 . ?
C32' H32F 0.9800 . ?
C33' H33D 0.9800 . ?
C33' H33E 0.9800 . ?
C33' H33F 0.9800 . ?
C34' H34D 0.9800 . ?
C34' H34E 0.9800 . ?
C34' H34F 0.9800 . ?
C35 C37 1.510(3) . ?
C35 C38' 1.517(5) . ?
C35 C36 1.519(3) . ?
C35 C37' 1.520(5) . ?
C35 C36' 1.522(5) . ?
C35 C38 1.524(3) . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C36' H36D 0.9800 . ?
C36' H36E 0.9800 . ?
C36' H36F 0.9800 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C37' H37D 0.9800 . ?
C37' H37E 0.9800 . ?
C37' H37F 0.9800 . ?
C38' H38D 0.9800 . ?
C38' H38E 0.9800 . ?
C38' H38F 0.9800 . ?
P1 C131 1.788(3) . ?
P1 C121 1.789(3) . ?
P1 C111 1.791(3) . ?
P1 C101 1.799(3) . ?
C101 C102 1.387(4) . ?
C101 C106 1.397(4) . ?
C102 C103 1.381(5) . ?
C102 H10D 0.9500 . ?
C103 C104 1.379(5) . ?
C103 H10E 0.9500 . ?
C104 C105 1.383(5) . ?
C104 H10F 0.9500 . ?
C105 C106 1.386(4) . ?
C105 H10G 0.9500 . ?
C106 H10H 0.9500 . ?
C111 C112 1.388(4) . ?
C111 C116 1.392(4) . ?
C112 C113 1.382(4) . ?
C112 H11D 0.9500 . ?
C113 C114 1.389(5) . ?
C113 H11E 0.9500 . ?
C114 C115 1.373(5) . ?
C114 H11F 0.9500 . ?
C115 C116 1.392(4) . ?
C115 H11G 0.9500 . ?
C116 H11H 0.9500 . ?
C121 C126 1.387(4) . ?
C121 C122 1.405(4) . ?
C122 C123 1.377(4) . ?
C122 H12A 0.9500 . ?
C123 C124 1.394(4) . ?
C123 H12B 0.9500 . ?
C124 C125 1.376(4) . ?
C124 H12C 0.9500 . ?
C125 C126 1.383(4) . ?
C125 H12D 0.9500 . ?
C126 H12E 0.9500 . ?
C131 H31X 1.03(4) . ?
C131 H31Y 0.91(4) . ?
C131 H31Z 0.93(4) . ?

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
C30 W1 O3 110.33(11) . . ?
C30 W1 O1 102.31(10) . . ?
O3 W1 O1 98.26(7) . . ?
C30 W1 O2 102.15(10) . . ?
O3 W1 O2 89.11(7) . . ?
O1 W1 O2 150.09(8) . . ?
C30 W1 N1 104.07(11) . . ?
O3 W1 N1 144.38(8) . . ?
O1 W1 N1 82.91(8) . . ?
O2 W1 N1 74.65(8) . . ?
C1 O1 W1 130.43(16) . . ?
C16 O2 W1 121.25(16) . . ?
C35 O3 W1 139.27(16) . . ?
C21 N1 C7 120.2(2) . . ?
C21 N1 W1 117.82(17) . . ?
C7 N1 W1 121.21(18) . . ?
O1 C1 C6 118.2(2) . . ?
O1 C1 C2 121.4(2) . . ?
C6 C1 C2 120.4(2) . . ?
C3 C2 C1 116.5(2) . . ?
C3 C2 C8 121.4(2) . . ?
C1 C2 C8 122.1(2) . . ?
C4 C3 C2 124.0(3) . . ?
C4 C3 H3A 118.0 . . ?
C2 C3 H3A 118.0 . . ?
C3 C4 C5 117.5(3) . . ?
C3 C4 C12 121.3(3) . . ?
C5 C4 C12 121.1(3) . . ?
C6 C5 C4 121.4(3) . . ?
C6 C5 H5A 119.3 . . ?
C4 C5 H5A 119.3 . . ?
C5 C6 C1 120.1(3) . . ?
C5 C6 C7 121.7(3) . . ?
C1 C6 C7 118.2(2) . . ?
N1 C7 C6 111.3(2) . . ?
N1 C7 H7A 111.5(14) . . ?
C6 C7 H7A 109.2(15) . . ?
N1 C7 H7B 109.0(18) . . ?
C6 C7 H7B 109.0(18) . . ?
H7A C7 H7B 107(2) . . ?
C2 C8 C10 111.0(2) . . ?
C2 C8 C9 112.5(2) . . ?
C10 C8 C9 107.2(2) . . ?
C2 C8 C11 109.0(2) . . ?
C10 C8 C11 110.0(2) . . ?
C9 C8 C11 107.1(2) . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C8 C10 H10A 109.5 . . ?
C8 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C8 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C8 C11 H11A 109.5 . . ?
C8 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C8 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C14 C12 C13 109.4(7) . . ?
C14 C12 C4 115.3(5) . . ?
C15' C12 C4 111.2(4) . . ?
C13 C12 C4 113.7(6) . . ?
C15' C12 C13' 113.8(5) . . ?
C4 C12 C13' 112.3(4) . . ?
C15' C12 C14' 106.9(4) . . ?
C4 C12 C14' 107.9(4) . . ?
C13' C12 C14' 104.2(4) . . ?
C14 C12 C15 106.7(5) . . ?
C13 C12 C15 107.2(6) . . ?
C4 C12 C15 103.8(4) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C12 C15 H15A 109.5 . . ?
C12 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C12 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C12 C13' H13D 109.5 . . ?
C12 C13' H13E 109.5 . . ?
H13D C13' H13E 109.5 . . ?
C12 C13' H13F 109.5 . . ?
H13D C13' H13F 109.5 . . ?
H13E C13' H13F 109.5 . . ?
C12 C14' H14D 109.5 . . ?
C12 C14' H14E 109.5 . . ?
H14D C14' H14E 109.5 . . ?
C12 C14' H14F 109.5 . . ?
H14D C14' H14F 109.5 . . ?
H14E C14' H14F 109.5 . . ?
C12 C15' H15D 109.5 . . ?
C12 C15' H15E 109.5 . . ?
H15D C15' H15E 109.5 . . ?
C12 C15' H15F 109.5 . . ?
H15D C15' H15F 109.5 . . ?
H15E C15' H15F 109.5 . . ?
O2 C16 C17 123.5(2) . . ?
O2 C16 C21 114.1(2) . . ?
C17 C16 C21 122.4(2) . . ?
C16 C17 C18 116.8(3) . . ?
C16 C17 C22 120.4(2) . . ?
C18 C17 C22 122.8(2) . . ?
C19 C18 C17 122.6(3) . . ?
C19 C18 H18A 118.7 . . ?
C17 C18 H18A 118.7 . . ?
C18 C19 C20 118.7(3) . . ?
C18 C19 C26 121.8(2) . . ?
C20 C19 C26 119.5(3) . . ?
C21 C20 C19 120.6(3) . . ?
C21 C20 H20A 119.7 . . ?
C19 C20 H20A 119.7 . . ?
C20 C21 N1 129.6(3) . . ?
C20 C21 C16 118.9(2) . . ?
N1 C21 C16 111.5(2) . . ?
C25 C22 C17 110.5(2) . . ?
C25 C22 C23 106.9(2) . . ?
C17 C22 C23 112.6(2) . . ?
C25 C22 C24 109.5(3) . . ?
C17 C22 C24 109.4(2) . . ?
C23 C22 C24 107.8(3) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C22 C24 H24A 109.5 . . ?
C22 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C22 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C22 C25 H25A 109.5 . . ?
C22 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C22 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C28 C26 C19 114.2(3) . . ?
C29 C26 C19 119.7(6) . . ?
C28 C26 C27 111.3(3) . . ?
C19 C26 C27 109.0(3) . . ?
C29 C26 C27' 114.9(8) . . ?
C19 C26 C27' 105.7(5) . . ?
C29 C26 C28' 110.9(9) . . ?
C19 C26 C28' 106.5(6) . . ?
C27' C26 C28' 96.4(7) . . ?
C28 C26 C29' 106.3(3) . . ?
C19 C26 C29' 110.2(3) . . ?
C27 C26 C29' 105.4(3) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C27' H27D 109.5 . . ?
C26 C27' H27E 109.5 . . ?
H27D C27' H27E 109.5 . . ?
C26 C27' H27F 109.5 . . ?
H27D C27' H27F 109.5 . . ?
H27E C27' H27F 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C28' H28D 109.5 . . ?
C26 C28' H28E 109.5 . . ?
H28D C28' H28E 109.5 . . ?
C26 C28' H28F 109.5 . . ?
H28D C28' H28F 109.5 . . ?
H28E C28' H28F 109.5 . . ?
C26 C29' H29A 109.5 . . ?
C26 C29' H29B 109.5 . . ?
H29A C29' H29B 109.5 . . ?
C26 C29' H29C 109.5 . . ?
H29A C29' H29C 109.5 . . ?
H29B C29' H29C 109.5 . . ?
C26 C29 H29D 109.5 . . ?
C26 C29 H29E 109.5 . . ?
H29D C29 H29E 109.5 . . ?
C26 C29 H29F 109.5 . . ?
H29D C29 H29F 109.5 . . ?
H29E C29 H29F 109.5 . . ?
C31 C30 W1 159.7(2) . . ?
C34' C31 C33' 107.0(7) . . ?
C34' C31 C30 119.4(5) . . ?
C32 C31 C30 111.8(3) . . ?
C33' C31 C30 107.8(7) . . ?
C32 C31 C33 113.0(6) . . ?
C30 C31 C33 107.0(5) . . ?
C32 C31 C34 107.6(4) . . ?
C30 C31 C34 106.8(4) . . ?
C33 C31 C34 110.5(5) . . ?
C34' C31 C32' 110.3(4) . . ?
C33' C31 C32' 105.1(7) . . ?
C30 C31 C32' 106.3(4) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C32' H32D 109.5 . . ?
C31 C32' H32E 109.5 . . ?
H32D C32' H32E 109.5 . . ?
C31 C32' H32F 109.5 . . ?
H32D C32' H32F 109.5 . . ?
H32E C32' H32F 109.5 . . ?
C31 C33' H33D 109.5 . . ?
C31 C33' H33E 109.5 . . ?
H33D C33' H33E 109.5 . . ?
C31 C33' H33F 109.5 . . ?
H33D C33' H33F 109.5 . . ?
H33E C33' H33F 109.5 . . ?
C31 C34' H34D 109.5 . . ?
C31 C34' H34E 109.5 . . ?
H34D C34' H34E 109.5 . . ?
C31 C34' H34F 109.5 . . ?
H34D C34' H34F 109.5 . . ?
H34E C34' H34F 109.5 . . ?
O3 C35 C37 108.6(3) . . ?
O3 C35 C38' 105.7(8) . . ?
O3 C35 C36 107.0(3) . . ?
C37 C35 C36 113.2(3) . . ?
O3 C35 C37' 115.0(8) . . ?
C38' C35 C37' 109.1(11) . . ?
O3 C35 C36' 105.5(8) . . ?
C38' C35 C36' 128.2(11) . . ?
C37' C35 C36' 93.5(11) . . ?
O3 C35 C38 107.7(3) . . ?
C37 C35 C38 110.2(3) . . ?
C36 C35 C38 109.9(3) . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C37 H37A 109.5 . . ?
C35 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C35 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C35 C36' H36D 109.5 . . ?
C35 C36' H36E 109.5 . . ?
H36D C36' H36E 109.5 . . ?
C35 C36' H36F 109.5 . . ?
H36D C36' H36F 109.5 . . ?
H36E C36' H36F 109.5 . . ?
C35 C38 H38A 109.5 . . ?
C35 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C35 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C35 C37' H37D 109.5 . . ?
C35 C37' H37E 109.5 . . ?
H37D C37' H37E 109.5 . . ?
C35 C37' H37F 109.5 . . ?
H37D C37' H37F 109.5 . . ?
H37E C37' H37F 109.5 . . ?
C35 C38' H38D 109.5 . . ?
C35 C38' H38E 109.5 . . ?
H38D C38' H38E 109.5 . . ?
C35 C38' H38F 109.5 . . ?
H38D C38' H38F 109.5 . . ?
H38E C38' H38F 109.5 . . ?
C131 P1 C121 108.39(17) . . ?
C131 P1 C111 109.37(17) . . ?
C121 P1 C111 109.21(14) . . ?
C131 P1 C101 109.4(2) . . ?
C121 P1 C101 110.09(14) . . ?
C111 P1 C101 110.38(14) . . ?
C102 C101 C106 119.5(3) . . ?
C102 C101 P1 119.8(2) . . ?
C106 C101 P1 120.6(2) . . ?
C103 C102 C101 119.9(3) . . ?
C103 C102 H10D 120.1 . . ?
C101 C102 H10D 120.1 . . ?
C104 C103 C102 120.4(3) . . ?
C104 C103 H10E 119.8 . . ?
C102 C103 H10E 119.8 . . ?
C103 C104 C105 120.3(3) . . ?
C103 C104 H10F 119.8 . . ?
C105 C104 H10F 119.8 . . ?
C104 C105 C106 119.6(3) . . ?
C104 C105 H10G 120.2 . . ?
C106 C105 H10G 120.2 . . ?
C105 C106 C101 120.2(3) . . ?
C105 C106 H10H 119.9 . . ?
C101 C106 H10H 119.9 . . ?
C112 C111 C116 120.3(3) . . ?
C112 C111 P1 120.0(2) . . ?
C116 C111 P1 119.7(2) . . ?
C113 C112 C111 119.2(3) . . ?
C113 C112 H11D 120.4 . . ?
C111 C112 H11D 120.4 . . ?
C112 C113 C114 120.6(3) . . ?
C112 C113 H11E 119.7 . . ?
C114 C113 H11E 119.7 . . ?
C115 C114 C113 120.4(3) . . ?
C115 C114 H11F 119.8 . . ?
C113 C114 H11F 119.8 . . ?
C114 C115 C116 119.6(3) . . ?
C114 C115 H11G 120.2 . . ?
C116 C115 H11G 120.2 . . ?
C115 C116 C111 119.9(3) . . ?
C115 C116 H11H 120.0 . . ?
C111 C116 H11H 120.0 . . ?
C126 C121 C122 119.7(3) . . ?
C126 C121 P1 122.6(2) . . ?
C122 C121 P1 117.7(2) . . ?
C123 C122 C121 119.5(3) . . ?
C123 C122 H12A 120.2 . . ?
C121 C122 H12A 120.2 . . ?
C122 C123 C124 120.5(3) . . ?
C122 C123 H12B 119.8 . . ?
C124 C123 H12B 119.8 . . ?
C125 C124 C123 119.8(3) . . ?
C125 C124 H12C 120.1 . . ?
C123 C124 H12C 120.1 . . ?
C124 C125 C126 120.5(3) . . ?
C124 C125 H12D 119.8 . . ?
C126 C125 H12D 119.8 . . ?
C125 C126 C121 120.1(3) . . ?
C125 C126 H12E 120.0 . . ?
C121 C126 H12E 120.0 . . ?
P1 C131 H31X 107(2) . . ?
P1 C131 H31Y 105(3) . . ?
H31X C131 H31Y 118(3) . . ?
P1 C131 H31Z 105(3) . . ?
H31X C131 H31Z 107(3) . . ?
H31Y C131 H31Z 114(4) . . ?

_refine_diff_density_max         1.111
_refine_diff_density_min         -0.802
_refine_diff_density_rms         0.086

_shelxl_version_number           2014/6

