# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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_Calix_W2
_audit_block_doi                 10.5517/cc1k80b5
_database_code_depnum_ccdc_archive 'CCDC 1437666'
_audit_update_record             
;
2015-11-18 deposited with the CCDC.
2016-08-03 downloaded from the CCDC.
;

_audit_creation_date             2015-11-18T11:48:10-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_sum            'C73.60 H99.20 N2 O10 W'
_chemical_formula_weight         1355.79

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/n'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   10.582(2)
_cell_length_b                   26.982(5)
_cell_length_c                   25.802(5)
_cell_angle_alpha                90
_cell_angle_beta                 94.70(3)
_cell_angle_gamma                90
_cell_volume                     7342(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_theta_min      10.081
_cell_measurement_theta_max      28.665
_cell_measurement_wavelength     0.7

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

_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_F_000             2835
_exptl_crystal_description       block
_exptl_crystal_colour            colorless


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

_exptl_absorpt_coefficient_mu    1.554
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   
;
        Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
        Cubic fit to sin(theta)/lambda - 24 parameters
;
_exptl_absorpt_correction_T_min  0.376
_exptl_absorpt_correction_T_max  1.1208
_shelx_estimated_absorpt_T_min   0.736
_shelx_estimated_absorpt_T_max   0.848

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7
_diffrn_radiation_source         'Elettra Synchrotron, Trieste (Italy)'
_diffrn_radiation_monochromator  Si111
_diffrn_measurement_device_type  'Dectris Pilatus 2M'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_number            17886
_diffrn_reflns_theta_min         10.081
_diffrn_reflns_theta_max         28.665
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_full 0.894
_diffrn_measured_fraction_theta_max 0.903
_diffrn_reflns_Laue_measured_fraction_full 0.894
_diffrn_reflns_Laue_measured_fraction_max 0.903
_diffrn_reflns_point_group_measured_fraction_full 0.894
_diffrn_reflns_point_group_measured_fraction_max 0.903
_reflns_Friedel_coverage         0
_reflns_number_total             17886
_reflns_number_gt                16257
_reflns_threshold_expression     'I > 2σ(I)'

#----------------------------------------------------------------------------#
#                   COMPUTER PROGRAMS USED                                   #
#----------------------------------------------------------------------------#
_computing_structure_solution    
'SIR2011, updated version of SIR2008 (Burla et al., 2007)'
_computing_molecular_graphics    Pymol
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'

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

_atom_sites_solution_hydrogens   geom

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0410P)²+4.3887P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.0056(3)
_refine_ls_number_reflns         17886
_refine_ls_number_parameters     837
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0335
_refine_ls_R_factor_gt           0.0302
_refine_ls_wR_factor_ref         0.081
_refine_ls_wR_factor_gt          0.0795
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.037
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.32
_refine_diff_density_min         -1.226
_refine_diff_density_rms         0.065

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0059 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0105 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.7109 6.7315 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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 0.82014(2) 0.50410(2) 0.63070(2) 0.02738(4) Uani 1 1 d . . . . .
C1W C 0.7602(2) 0.57165(9) 0.60323(10) 0.0387(5) Uani 1 1 d . . . . .
C2W C 0.9998(2) 0.52070(9) 0.61532(9) 0.0361(5) Uani 1 1 d . . . . .
C3W C 0.8498(3) 0.53291(9) 0.70307(10) 0.0415(5) Uani 1 1 d . . . . .
C4W C 0.8905(2) 0.43856(8) 0.66097(9) 0.0358(5) Uani 1 1 d . . . . .
C5W C 0.6404(3) 0.48312(12) 0.64550(10) 0.0459(6) Uani 1 1 d . . . . .
O1W O 0.7312(2) 0.61043(7) 0.58937(10) 0.0585(6) Uani 1 1 d . . . . .
O2W O 1.1009(2) 0.52957(9) 0.60741(9) 0.0547(5) Uani 1 1 d . . . . .
O3W O 0.8676(3) 0.54943(8) 0.74382(8) 0.0602(6) Uani 1 1 d . . . . .
O4W O 0.9331(2) 0.40326(7) 0.67940(8) 0.0541(5) Uani 1 1 d . . . . .
O5W O 0.5414(2) 0.47023(13) 0.65374(10) 0.0713(7) Uani 1 1 d . . . . .
C5A C 0.3156(3) 0.16513(12) 0.29529(11) 0.0488(6) Uani 1 1 d . . . . .
H5A1 H 0.3792 0.1859 0.3154 0.059 Uiso 1 1 calc R U . . .
H5A2 H 0.3602 0.1364 0.2815 0.059 Uiso 1 1 calc R U . . .
C5B C 0.2536(3) 0.19498(13) 0.25058(13) 0.0533(7) Uani 1 1 d . . . . .
H5B1 H 0.3184 0.2045 0.2269 0.064 Uiso 1 1 calc R U . . .
H5B2 H 0.2177 0.2258 0.2642 0.064 Uiso 1 1 calc R U . . .
C5C C 0.1489(3) 0.16600(15) 0.22039(11) 0.0556(8) Uani 1 1 d . . . . .
H5C1 H 0.1064 0.1874 0.1931 0.067 Uiso 1 1 calc R U . . .
H5C2 H 0.186 0.1373 0.2031 0.067 Uiso 1 1 calc R U . . .
C5D C 0.0524(3) 0.14782(15) 0.25624(11) 0.0551(7) Uani 1 1 d . . . . .
H5D1 H -0.0116 0.1271 0.2362 0.066 Uiso 1 1 calc R U . . .
H5D2 H 0.0081 0.1766 0.2702 0.066 Uiso 1 1 calc R U . . .
C5E C 0.1147(3) 0.11771(13) 0.30117(12) 0.0531(7) Uani 1 1 d . . . . .
H5E1 H 0.0499 0.108 0.3248 0.064 Uiso 1 1 calc R U . . .
H5E2 H 0.1512 0.0871 0.2875 0.064 Uiso 1 1 calc R U . . .
C5F C 0.2175(3) 0.14690(12) 0.33095(11) 0.0484(6) Uani 1 1 d . . . . .
H5F1 H 0.2597 0.1258 0.3586 0.058 Uiso 1 1 calc R U . . .
H5F2 H 0.1796 0.1757 0.3478 0.058 Uiso 1 1 calc R U . . .
C1A C 1.1126(2) 0.28229(10) 0.61799(9) 0.0374(5) Uani 1 1 d . . . . .
C1B C 0.9877(2) 0.29694(9) 0.62185(8) 0.0328(4) Uani 1 1 d . . . . .
H1B H 0.9559 0.2975 0.6552 0.039 Uiso 1 1 calc R U . . .
C1C C 0.90706(18) 0.31092(7) 0.57879(7) 0.0249(3) Uani 1 1 d . . . . .
C1D C 0.95709(18) 0.31039(7) 0.53034(7) 0.0224(3) Uani 1 1 d . . . . .
C1E C 1.07979(18) 0.29378(7) 0.52432(7) 0.0243(3) Uani 1 1 d . . . . .
C1F C 1.1565(2) 0.28045(9) 0.56853(8) 0.0316(4) Uani 1 1 d . . . . .
H1F H 1.2409 0.2698 0.5649 0.038 Uiso 1 1 calc R U . . .
C1H C 0.91665(19) 0.37168(7) 0.46618(7) 0.0253(3) Uani 1 1 d . . . . .
H1H1 H 0.9075 0.3711 0.4277 0.03 Uiso 1 1 calc R U . . .
H1H2 H 1.0063 0.3789 0.4776 0.03 Uiso 1 1 calc R U . . .
C1I C 0.83193(19) 0.41104(7) 0.48609(7) 0.0244(3) Uani 1 1 d . . . . .
C1L C 0.8678(2) 0.43739(7) 0.53005(8) 0.0271(4) Uani 1 1 d . . . . .
H1L H 0.9516 0.4336 0.5458 0.033 Uiso 1 1 calc R U . . .
C1M C 0.78368(19) 0.47034(7) 0.55303(8) 0.0258(4) Uani 1 1 d . . . . .
C1O C 0.63237(19) 0.45222(7) 0.47710(7) 0.0248(3) Uani 1 1 d . . . . .
C1R C 0.6721(2) 0.38706(7) 0.41502(7) 0.0269(4) Uani 1 1 d . . . . .
H1R1 H 0.7163 0.3978 0.385 0.04 Uiso 1 1 calc R U . . .
H1R2 H 0.5805 0.3913 0.4073 0.04 Uiso 1 1 calc R U . . .
H1R3 H 0.691 0.3521 0.4224 0.04 Uiso 1 1 calc R U . . .
C1S C 1.3336(3) 0.26860(15) 0.66029(12) 0.0558(8) Uani 1 1 d . . . . .
H1S1 H 1.3805 0.262 0.6939 0.084 Uiso 1 1 calc R U . . .
H1S2 H 1.3555 0.3017 0.6481 0.084 Uiso 1 1 calc R U . . .
H1S3 H 1.3561 0.2437 0.6349 0.084 Uiso 1 1 calc R U . . .
C1TA C 1.1444(11) 0.2659(14) 0.7121(3) 0.143(10) Uani 0.5 1 d . . P A 1
H1T1 H 1.0518 0.2641 0.7064 0.215 Uiso 0.5 1 calc R U P A 1
H1T2 H 1.1757 0.2371 0.7324 0.215 Uiso 0.5 1 calc R U P A 1
H1T3 H 1.1685 0.2963 0.7313 0.215 Uiso 0.5 1 calc R U P A 1
C1UA C 1.1927(16) 0.1995(5) 0.6570(7) 0.130(7) Uani 0.5 1 d . . P A 1
H1U1 H 1.2276 0.1914 0.624 0.195 Uiso 0.5 1 calc R U P A 1
H1U2 H 1.2441 0.1837 0.6857 0.195 Uiso 0.5 1 calc R U P A 1
H1U3 H 1.1052 0.1875 0.6563 0.195 Uiso 0.5 1 calc R U P A 1
C1TB C 1.1894(13) 0.3160(7) 0.7072(4) 0.112(5) Uani 0.5 1 d . . P A 2
H1T4 H 1.2251 0.3452 0.6911 0.168 Uiso 0.5 1 calc R U P A 2
H1T5 H 1.1012 0.3226 0.7139 0.168 Uiso 0.5 1 calc R U P A 2
H1T6 H 1.2388 0.3087 0.7401 0.168 Uiso 0.5 1 calc R U P A 2
C1UB C 1.1430(8) 0.2268(7) 0.6921(6) 0.089(4) Uani 0.5 1 d . . P A 2
H1U4 H 1.0512 0.2315 0.6921 0.133 Uiso 0.5 1 calc R U P A 2
H1U5 H 1.1603 0.1957 0.6745 0.133 Uiso 0.5 1 calc R U P A 2
H1U6 H 1.1809 0.2256 0.7281 0.133 Uiso 0.5 1 calc R U P A 2
C1V C 1.1952(3) 0.2662(2) 0.66617(12) 0.0735(12) Uani 1 1 d . . . . .
C1Z C 1.12242(18) 0.28492(7) 0.47046(7) 0.0243(3) Uani 1 1 d . . . . .
H1Z1 H 1.2159 0.282 0.4723 0.029 Uiso 1 1 calc R U . . .
H1Z2 H 1.0967 0.3131 0.4474 0.029 Uiso 1 1 calc R U . . .
C2A C 1.02947(19) 0.14897(7) 0.46120(8) 0.0285(4) Uani 1 1 d . . . . .
C2B C 1.08960(19) 0.19320(7) 0.47552(8) 0.0269(4) Uani 1 1 d . . . . .
H2B H 1.1516 0.1934 0.5043 0.032 Uiso 1 1 calc R U . . .
C2C C 1.06159(18) 0.23744(7) 0.44888(7) 0.0239(3) Uani 1 1 d . . . . .
C2D C 0.97266(18) 0.23723(7) 0.40596(7) 0.0238(3) Uani 1 1 d . . . . .
C2E C 0.90686(18) 0.19385(7) 0.39158(8) 0.0255(3) Uani 1 1 d . . . . .
C2F C 0.9376(2) 0.15047(7) 0.41949(8) 0.0288(4) Uani 1 1 d . . . . .
H2F H 0.8939 0.1208 0.4095 0.035 Uiso 1 1 calc R U . . .
C2H C 1.0351(2) 0.28846(9) 0.33907(9) 0.0359(5) Uani 1 1 d . . . . .
H2H1 H 1.0171 0.2645 0.3104 0.043 Uiso 1 1 calc R U . . .
H2H2 H 1.1231 0.2831 0.3541 0.043 Uiso 1 1 calc R U . . .
C2I C 1.0206(2) 0.34088(9) 0.31844(9) 0.0365(5) Uani 1 1 d . . . . .
H2I1 H 1.0389 0.3643 0.3476 0.044 Uiso 1 1 calc R U . . .
H2I2 H 1.0842 0.3465 0.293 0.044 Uiso 1 1 calc R U . . .
C2L C 0.8915(3) 0.35199(13) 0.29282(12) 0.0498(6) Uani 1 1 d . . . . .
H2L1 H 0.8728 0.3293 0.2636 0.075 Uiso 1 1 calc R U . . .
H2L2 H 0.8892 0.3862 0.2801 0.075 Uiso 1 1 calc R U . . .
H2L3 H 0.828 0.3478 0.3181 0.075 Uiso 1 1 calc R U . . .
C2M C 1.0534(2) 0.10127(8) 0.49238(10) 0.0360(5) Uani 1 1 d . . . . .
C2N C 0.9419(3) 0.09469(11) 0.52679(12) 0.0491(6) Uani 1 1 d . . . . .
H2N1 H 0.9374 0.1235 0.5497 0.074 Uiso 1 1 calc R U . . .
H2N2 H 0.9551 0.0646 0.5479 0.074 Uiso 1 1 calc R U . . .
H2N3 H 0.8625 0.0918 0.5047 0.074 Uiso 1 1 calc R U . . .
C2O C 1.1772(3) 0.10312(10) 0.52709(13) 0.0509(7) Uani 1 1 d . . . . .
H2O1 H 1.2479 0.1094 0.5057 0.076 Uiso 1 1 calc R U . . .
H2O2 H 1.1904 0.0714 0.5452 0.076 Uiso 1 1 calc R U . . .
H2O3 H 1.1727 0.1298 0.5527 0.076 Uiso 1 1 calc R U . . .
C2P C 1.0568(3) 0.05632(9) 0.45578(13) 0.0472(6) Uani 1 1 d . . . . .
H2P1 H 0.9736 0.0522 0.4367 0.071 Uiso 1 1 calc R U . . .
H2P2 H 1.078 0.0264 0.4763 0.071 Uiso 1 1 calc R U . . .
H2P3 H 1.1211 0.0617 0.4311 0.071 Uiso 1 1 calc R U . . .
C2Z C 0.7987(2) 0.19316(8) 0.34893(8) 0.0278(4) Uani 1 1 d . . . . .
H2Z1 H 0.7859 0.2268 0.334 0.033 Uiso 1 1 calc R U . . .
H2Z2 H 0.8192 0.1703 0.3208 0.033 Uiso 1 1 calc R U . . .
C3A C 0.5511(2) 0.10767(7) 0.40113(8) 0.0277(4) Uani 1 1 d . . . . .
C3B C 0.6468(2) 0.12624(8) 0.37219(8) 0.0287(4) Uani 1 1 d . . . . .
H3B H 0.6913 0.1039 0.3518 0.034 Uiso 1 1 calc R U . . .
C3C C 0.67909(18) 0.17605(7) 0.37211(7) 0.0256(3) Uani 1 1 d . . . . .
C3D C 0.60717(17) 0.20933(7) 0.39940(7) 0.0220(3) Uani 1 1 d . . . . .
C3E C 0.51529(17) 0.19229(7) 0.43042(7) 0.0214(3) Uani 1 1 d . . . . .
C3F C 0.48839(19) 0.14149(7) 0.43063(7) 0.0255(3) Uani 1 1 d . . . . .
H3F H 0.4251 0.1297 0.4517 0.031 Uiso 1 1 calc R U . . .
C3H C 0.5811(2) 0.28172(7) 0.34908(8) 0.0284(4) Uani 1 1 d . . . . .
H3H1 H 0.5846 0.2572 0.3207 0.034 Uiso 1 1 calc R U . . .
H3H2 H 0.6342 0.3104 0.3408 0.034 Uiso 1 1 calc R U . . .
C3I C 0.4456(2) 0.29889(9) 0.35124(9) 0.0353(4) Uani 1 1 d . . . . .
H3I1 H 0.4399 0.321 0.3816 0.042 Uiso 1 1 calc R U . . .
H3I2 H 0.3903 0.2699 0.3557 0.042 Uiso 1 1 calc R U . . .
C3L C 0.3999(3) 0.32629(15) 0.30190(13) 0.0587(8) Uani 1 1 d . . . . .
H3L1 H 0.4594 0.353 0.2956 0.088 Uiso 1 1 calc R U . . .
H3L2 H 0.3158 0.3404 0.3058 0.088 Uiso 1 1 calc R U . . .
H3L3 H 0.3949 0.3032 0.2725 0.088 Uiso 1 1 calc R U . . .
C3M C 0.5226(2) 0.05202(8) 0.40059(10) 0.0352(4) Uani 1 1 d . . . . .
C3N C 0.6412(3) 0.02386(10) 0.42250(15) 0.0517(7) Uani 1 1 d . . . . .
H3N1 H 0.7117 0.0311 0.4013 0.078 Uiso 1 1 calc R U . . .
H3N2 H 0.6239 -0.0118 0.4217 0.078 Uiso 1 1 calc R U . . .
H3N3 H 0.6636 0.0343 0.4584 0.078 Uiso 1 1 calc R U . . .
C3O C 0.4154(3) 0.03878(9) 0.43448(13) 0.0470(6) Uani 1 1 d . . . . .
H3O1 H 0.4379 0.0497 0.4703 0.071 Uiso 1 1 calc R U . . .
H3O2 H 0.4024 0.0028 0.434 0.071 Uiso 1 1 calc R U . . .
H3O3 H 0.3371 0.0553 0.4209 0.071 Uiso 1 1 calc R U . . .
C3P C 0.4848(3) 0.03526(10) 0.34466(12) 0.0508(6) Uani 1 1 d . . . . .
H3P1 H 0.409 0.0534 0.331 0.076 Uiso 1 1 calc R U . . .
H3P2 H 0.4666 -0.0004 0.3443 0.076 Uiso 1 1 calc R U . . .
H3P3 H 0.5545 0.042 0.3229 0.076 Uiso 1 1 calc R U . . .
C3Z C 0.45038(18) 0.22734(7) 0.46580(7) 0.0230(3) Uani 1 1 d . . . . .
H3Z1 H 0.3656 0.2142 0.4721 0.028 Uiso 1 1 calc R U . . .
H3Z2 H 0.4387 0.2601 0.4488 0.028 Uiso 1 1 calc R U . . .
C4A C 0.6260(2) 0.19386(7) 0.59629(8) 0.0299(4) Uani 1 1 d . . . . .
C4B C 0.6983(2) 0.23665(7) 0.60590(7) 0.0284(4) Uani 1 1 d . . . . .
H4B H 0.7586 0.2375 0.6353 0.034 Uiso 1 1 calc R U . . .
C4C C 0.68474(18) 0.27832(7) 0.57365(7) 0.0233(3) Uani 1 1 d . . . . .
C4D C 0.59502(17) 0.27709(6) 0.53102(7) 0.0214(3) Uani 1 1 d . . . . .
C4E C 0.52966(18) 0.23320(7) 0.51746(7) 0.0224(3) Uani 1 1 d . . . . .
C4F C 0.5450(2) 0.19271(7) 0.55107(7) 0.0276(4) Uani 1 1 d . . . . .
H4F H 0.4983 0.1633 0.5427 0.033 Uiso 1 1 calc R U . . .
C4H C 0.4592(2) 0.34503(7) 0.51102(8) 0.0280(4) Uani 1 1 d . . . . .
H4H1 H 0.3896 0.3205 0.5113 0.034 Uiso 1 1 calc R U . . .
H4H2 H 0.4374 0.3683 0.482 0.034 Uiso 1 1 calc R U . . .
C4I C 0.4663(2) 0.37376(8) 0.56172(9) 0.0323(4) Uani 1 1 d . . . . .
H4I1 H 0.5386 0.3972 0.5629 0.039 Uiso 1 1 calc R U . . .
H4I2 H 0.4805 0.3506 0.5913 0.039 Uiso 1 1 calc R U . . .
C4L C 0.3432(3) 0.40239(10) 0.56631(13) 0.0477(6) Uani 1 1 d . . . . .
H4L1 H 0.3262 0.4235 0.5356 0.072 Uiso 1 1 calc R U . . .
H4L2 H 0.3514 0.423 0.5977 0.072 Uiso 1 1 calc R U . . .
H4L3 H 0.2731 0.379 0.5686 0.072 Uiso 1 1 calc R U . . .
C4M C 0.6338(3) 0.14935(8) 0.63329(9) 0.0384(5) Uani 1 1 d . . . . .
C4N C 0.6621(4) 0.10246(11) 0.60454(13) 0.0589(8) Uani 1 1 d . . . . .
H4N1 H 0.6686 0.0746 0.629 0.088 Uiso 0.6 1 calc R U P B 1
H4N2 H 0.7424 0.1062 0.5885 0.088 Uiso 0.6 1 calc R U P B 1
H4N3 H 0.5937 0.0961 0.5774 0.088 Uiso 0.6 1 calc R U P B 1
H4N4 H 0.6818 0.0757 0.6296 0.088 Uiso 0.4 1 calc R U P C 2
H4N5 H 0.7349 0.108 0.5841 0.088 Uiso 0.4 1 calc R U P C 2
H4N6 H 0.588 0.0932 0.5813 0.088 Uiso 0.4 1 calc R U P C 2
C4OA C 0.4995(5) 0.1397(2) 0.6530(2) 0.0560(15) Uani 0.6 1 d . . P D 1
H4O1 H 0.4377 0.1344 0.6232 0.084 Uiso 0.6 1 calc R U P D 1
H4O2 H 0.503 0.1102 0.6753 0.084 Uiso 0.6 1 calc R U P D 1
H4O3 H 0.4741 0.1684 0.673 0.084 Uiso 0.6 1 calc R U P D 1
C4PA C 0.7223(6) 0.15703(16) 0.68016(17) 0.0529(14) Uani 0.6 1 d . . P D 1
H4P1 H 0.7003 0.1878 0.6975 0.079 Uiso 0.6 1 calc R U P D 1
H4P2 H 0.7157 0.1291 0.7041 0.079 Uiso 0.6 1 calc R U P D 1
H4P3 H 0.8092 0.1593 0.6699 0.079 Uiso 0.6 1 calc R U P D 1
C4OB C 0.5866(17) 0.1625(6) 0.6806(6) 0.100(4) Uiso 0.4 1 d . . P D 2
H4O4 H 0.5841 0.1987 0.6835 0.15 Uiso 0.4 1 calc R U P D 2
H4O5 H 0.5009 0.1492 0.6819 0.15 Uiso 0.4 1 calc R U P D 2
H4O6 H 0.642 0.1489 0.7095 0.15 Uiso 0.4 1 calc R U P D 2
C4PB C 0.7952(13) 0.1460(5) 0.6576(5) 0.080(3) Uiso 0.4 1 d . . P D 2
H4P4 H 0.8472 0.1368 0.6294 0.12 Uiso 0.4 1 calc R U P D 2
H4P5 H 0.8226 0.1783 0.6717 0.12 Uiso 0.4 1 calc R U P D 2
H4P6 H 0.8049 0.1209 0.6852 0.12 Uiso 0.4 1 calc R U P D 2
C4Z C 0.76961(19) 0.32320(7) 0.58473(7) 0.0255(3) Uani 1 1 d . . . . .
H4Z1 H 0.7423 0.3503 0.5605 0.031 Uiso 1 1 calc R U . . .
H4Z2 H 0.7607 0.335 0.6206 0.031 Uiso 1 1 calc R U . . .
N1N N 0.67230(16) 0.47618(6) 0.52291(7) 0.0260(3) Uani 1 1 d . . . . .
H1N H 0.6191 0.498 0.5341 0.031 Uiso 1 1 calc R U . . .
N1Q N 0.71488(16) 0.41726(6) 0.46076(6) 0.0228(3) Uani 1 1 d . . . . .
O1G O 0.88099(13) 0.32459(5) 0.48632(5) 0.0227(2) Uani 1 1 d . . . . .
O1P O 0.52927(14) 0.46077(6) 0.45355(6) 0.0306(3) Uani 1 1 d . . . . .
O2G O 0.94796(14) 0.28103(5) 0.37830(5) 0.0256(3) Uani 1 1 d . . . . .
O3G O 0.63325(13) 0.25960(5) 0.39706(5) 0.0240(2) Uani 1 1 d . . . . .
O4G O 0.57390(13) 0.31942(5) 0.50117(5) 0.0234(2) Uani 1 1 d . . . . .
C6A C 0.1114(8) 0.0568(3) 0.7693(3) 0.092(2) Uani 0.6 1 d D . P . .
H6A1 H 0.1405 0.0848 0.792 0.11 Uiso 0.6 1 calc R U P E 1
H6A2 H 0.0407 0.0392 0.7842 0.11 Uiso 0.6 1 calc R U P E 1
C6B C 0.2163(10) 0.0231(4) 0.7578(5) 0.129(5) Uani 0.6 1 d D . P G .
H6B1 H 0.2723 0.0168 0.7897 0.155 Uiso 0.6 1 calc R U P F 1
H6B2 H 0.2675 0.0383 0.7315 0.155 Uiso 0.6 1 calc R U P F 1
C6CA C 0.1575(13) -0.0255(4) 0.7370(4) 0.064(3) Uiso 0.3 1 d D . P G 1
H6C1 H 0.2195 -0.053 0.74 0.077 Uiso 0.3 1 calc R U P G 1
H6C2 H 0.0819 -0.0345 0.7551 0.077 Uiso 0.3 1 calc R U P G 1
C6DA C 0.1238(12) -0.0122(5) 0.6828(4) 0.060(2) Uiso 0.3 1 d D . P G 1
H6D1 H 0.0921 -0.0419 0.6632 0.072 Uiso 0.3 1 calc R U P G 1
H6D2 H 0.1999 0 0.6669 0.072 Uiso 0.3 1 calc R U P G 1
C6EA C 0.0193(15) 0.0289(5) 0.6794(7) 0.081(4) Uiso 0.3 1 d D . P G 1
H6E1 H -0.0027 0.0387 0.6428 0.097 Uiso 0.3 1 calc R U P G 1
H6E2 H -0.0583 0.0169 0.6944 0.097 Uiso 0.3 1 calc R U P G 1
C6FA C 0.0779(19) 0.0731(6) 0.7112(5) 0.089(4) Uiso 0.3 1 d D . P G 1
H6F1 H 0.0169 0.101 0.71 0.106 Uiso 0.3 1 calc R U P G 1
H6F2 H 0.1556 0.0845 0.6959 0.106 Uiso 0.3 1 calc R U P G 1
C6CB C 0.2291(13) 0.0424(5) 0.6997(5) 0.069(3) Uiso 0.3 1 d D . P G 2
H6C3 H 0.2395 0.0789 0.6996 0.083 Uiso 0.3 1 calc R U P G 2
H6C4 H 0.3042 0.0273 0.6855 0.083 Uiso 0.3 1 calc R U P G 2
C6DB C 0.1070(13) 0.0275(5) 0.6664(6) 0.072(3) Uiso 0.3 1 d D . P G 2
H6D3 H 0.1138 0.0362 0.6294 0.086 Uiso 0.3 1 calc R U P G 2
H6D4 H 0.092 -0.0086 0.6689 0.086 Uiso 0.3 1 calc R U P G 2
C6EB C 0.0016(14) 0.0559(6) 0.6879(5) 0.074(3) Uiso 0.3 1 d D . P G 2
H6E3 H -0.0787 0.0506 0.6661 0.089 Uiso 0.3 1 calc R U P G 2
H6E4 H 0.021 0.0918 0.6884 0.089 Uiso 0.3 1 calc R U P G 2
C6FB C -0.0111(15) 0.0374(7) 0.7427(5) 0.085(4) Uiso 0.3 1 d D . P G 2
H6F3 H -0.0861 0.0517 0.7577 0.102 Uiso 0.3 1 calc R U P G 2
H6F4 H -0.0156 0.0008 0.7441 0.102 Uiso 0.3 1 calc R U P G 2



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

_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 C3W 2.023(2) . ?
W1 C2W 2.024(3) . ?
W1 C1W 2.038(2) . ?
W1 C4W 2.049(2) . ?
W1 C5W 2.050(3) . ?
W1 C1M 2.206(2) . ?
C1W O1W 1.140(3) . ?
C2W O2W 1.132(3) . ?
C3W O3W 1.143(3) . ?
C4W O4W 1.141(3) . ?
C5W O5W 1.140(4) . ?
C5A C5B 1.512(5) . ?
C5A C5F 1.524(4) . ?
C5A H5A1 0.99 . ?
C5A H5A2 0.99 . ?
C5B C5C 1.518(5) . ?
C5B H5B1 0.99 . ?
C5B H5B2 0.99 . ?
C5C C5D 1.514(4) . ?
C5C H5C1 0.99 . ?
C5C H5C2 0.99 . ?
C5D C5E 1.521(5) . ?
C5D H5D1 0.99 . ?
C5D H5D2 0.99 . ?
C5E C5F 1.503(5) . ?
C5E H5E1 0.99 . ?
C5E H5E2 0.99 . ?
C5F H5F1 0.99 . ?
C5F H5F2 0.99 . ?
C1A C1B 1.391(4) . ?
C1A C1F 1.394(3) . ?
C1A C1V 1.523(3) . ?
C1B C1C 1.396(3) . ?
C1B H1B 0.95 . ?
C1C C1D 1.397(3) . ?
C1C C4Z 1.512(3) . ?
C1D O1G 1.391(2) . ?
C1D C1E 1.394(3) . ?
C1E C1F 1.392(3) . ?
C1E C1Z 1.515(3) . ?
C1F H1F 0.95 . ?
C1H O1G 1.435(2) . ?
C1H C1I 1.507(3) . ?
C1H H1H1 0.99 . ?
C1H H1H2 0.99 . ?
C1I N1Q 1.363(3) . ?
C1I C1L 1.366(3) . ?
C1L C1M 1.421(3) . ?
C1L H1L 0.95 . ?
C1M N1N 1.367(3) . ?
C1O O1P 1.226(3) . ?
C1O N1Q 1.375(2) . ?
C1O N1N 1.383(2) . ?
C1R N1Q 1.474(2) . ?
C1R H1R1 0.98 . ?
C1R H1R2 0.98 . ?
C1R H1R3 0.98 . ?
C1S C1V 1.486(5) . ?
C1S H1S1 0.98 . ?
C1S H1S2 0.98 . ?
C1S H1S3 0.98 . ?
C1TA C1V 1.342(9) . ?
C1TA H1T1 0.98 . ?
C1TA H1T2 0.98 . ?
C1TA H1T3 0.98 . ?
C1UA C1V 1.813(16) . ?
C1UA H1U1 0.98 . ?
C1UA H1U2 0.98 . ?
C1UA H1U3 0.98 . ?
C1TB C1V 1.716(12) . ?
C1TB H1T4 0.98 . ?
C1TB H1T5 0.98 . ?
C1TB H1T6 0.98 . ?
C1UB C1V 1.393(11) . ?
C1UB H1U4 0.98 . ?
C1UB H1U5 0.98 . ?
C1UB H1U6 0.98 . ?
C1Z C2C 1.519(3) . ?
C1Z H1Z1 0.99 . ?
C1Z H1Z2 0.99 . ?
C2A C2B 1.388(3) . ?
C2A C2F 1.390(3) . ?
C2A C2M 1.528(3) . ?
C2B C2C 1.397(3) . ?
C2B H2B 0.95 . ?
C2C C2D 1.393(3) . ?
C2D O2G 1.394(2) . ?
C2D C2E 1.396(3) . ?
C2E C2F 1.399(3) . ?
C2E C2Z 1.522(3) . ?
C2F H2F 0.95 . ?
C2H O2G 1.438(2) . ?
C2H C2I 1.515(3) . ?
C2H H2H1 0.99 . ?
C2H H2H2 0.99 . ?
C2I C2L 1.499(4) . ?
C2I H2I1 0.99 . ?
C2I H2I2 0.99 . ?
C2L H2L1 0.98 . ?
C2L H2L2 0.98 . ?
C2L H2L3 0.98 . ?
C2M C2O 1.525(4) . ?
C2M C2P 1.539(4) . ?
C2M C2N 1.544(4) . ?
C2N H2N1 0.98 . ?
C2N H2N2 0.98 . ?
C2N H2N3 0.98 . ?
C2O H2O1 0.98 . ?
C2O H2O2 0.98 . ?
C2O H2O3 0.98 . ?
C2P H2P1 0.98 . ?
C2P H2P2 0.98 . ?
C2P H2P3 0.98 . ?
C2Z C3C 1.515(3) . ?
C2Z H2Z1 0.99 . ?
C2Z H2Z2 0.99 . ?
C3A C3F 1.391(3) . ?
C3A C3B 1.399(3) . ?
C3A C3M 1.531(3) . ?
C3B C3C 1.387(3) . ?
C3B H3B 0.95 . ?
C3C C3D 1.403(2) . ?
C3D O3G 1.387(2) . ?
C3D C3E 1.387(3) . ?
C3E C3F 1.400(3) . ?
C3E C3Z 1.517(2) . ?
C3F H3F 0.95 . ?
C3H O3G 1.443(2) . ?
C3H C3I 1.512(3) . ?
C3H H3H1 0.99 . ?
C3H H3H2 0.99 . ?
C3I C3L 1.517(4) . ?
C3I H3I1 0.99 . ?
C3I H3I2 0.99 . ?
C3L H3L1 0.98 . ?
C3L H3L2 0.98 . ?
C3L H3L3 0.98 . ?
C3M C3O 1.531(4) . ?
C3M C3P 1.534(4) . ?
C3M C3N 1.534(4) . ?
C3N H3N1 0.98 . ?
C3N H3N2 0.98 . ?
C3N H3N3 0.98 . ?
C3O H3O1 0.98 . ?
C3O H3O2 0.98 . ?
C3O H3O3 0.98 . ?
C3P H3P1 0.98 . ?
C3P H3P2 0.98 . ?
C3P H3P3 0.98 . ?
C3Z C4E 1.524(3) . ?
C3Z H3Z1 0.99 . ?
C3Z H3Z2 0.99 . ?
C4A C4F 1.391(3) . ?
C4A C4B 1.396(3) . ?
C4A C4M 1.532(3) . ?
C4B C4C 1.399(3) . ?
C4B H4B 0.95 . ?
C4C C4D 1.393(3) . ?
C4C C4Z 1.521(3) . ?
C4D O4G 1.385(2) . ?
C4D C4E 1.401(2) . ?
C4E C4F 1.396(3) . ?
C4F H4F 0.95 . ?
C4H O4G 1.437(2) . ?
C4H C4I 1.517(3) . ?
C4H H4H1 0.99 . ?
C4H H4H2 0.99 . ?
C4I C4L 1.527(3) . ?
C4I H4I1 0.99 . ?
C4I H4I2 0.99 . ?
C4L H4L1 0.98 . ?
C4L H4L2 0.98 . ?
C4L H4L3 0.98 . ?
C4M C4OB 1.402(17) . ?
C4M C4PA 1.482(5) . ?
C4M C4N 1.509(4) . ?
C4M C4OA 1.570(5) . ?
C4M C4PB 1.772(14) . ?
C4N H4N1 0.98 . ?
C4N H4N2 0.98 . ?
C4N H4N3 0.98 . ?
C4N H4N4 0.98 . ?
C4N H4N5 0.98 . ?
C4N H4N6 0.98 . ?
C4OA H4O1 0.98 . ?
C4OA H4O2 0.98 . ?
C4OA H4O3 0.98 . ?
C4PA H4P1 0.98 . ?
C4PA H4P2 0.98 . ?
C4PA H4P3 0.98 . ?
C4OB H4O4 0.98 . ?
C4OB H4O5 0.98 . ?
C4OB H4O6 0.98 . ?
C4PB H4P4 0.98 . ?
C4PB H4P5 0.98 . ?
C4PB H4P6 0.98 . ?
C4Z H4Z1 0.99 . ?
C4Z H4Z2 0.99 . ?
N1N H1N 0.88 . ?
C6A C6B 1.483(13) . ?
C6A C6FB 1.511(14) . ?
C6A C6FA 1.576(15) . ?
C6A H6A1 0.99 . ?
C6A H6A2 0.99 . ?
C6B C6CA 1.529(13) . ?
C6B C6CB 1.602(15) . ?
C6B H6B1 0.99 . ?
C6B H6B2 0.99 . ?
C6CA C6DA 1.460(14) . ?
C6CA H6C1 0.99 . ?
C6CA H6C2 0.99 . ?
C6DA C6EA 1.563(16) . ?
C6DA H6D1 0.99 . ?
C6DA H6D2 0.99 . ?
C6EA C6FA 1.549(16) . ?
C6EA H6E1 0.99 . ?
C6EA H6E2 0.99 . ?
C6FA H6F1 0.99 . ?
C6FA H6F2 0.99 . ?
C6CB C6DB 1.547(15) . ?
C6CB H6C3 0.99 . ?
C6CB H6C4 0.99 . ?
C6DB C6EB 1.497(15) . ?
C6DB H6D3 0.99 . ?
C6DB H6D4 0.99 . ?
C6EB C6FB 1.516(15) . ?
C6EB H6E3 0.99 . ?
C6EB H6E4 0.99 . ?
C6FB H6F3 0.99 . ?
C6FB H6F4 0.99 . ?

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
C3W W1 C2W 91.06(11) . . ?
C3W W1 C1W 89.87(10) . . ?
C2W W1 C1W 90.24(10) . . ?
C3W W1 C4W 87.46(10) . . ?
C2W W1 C4W 87.02(10) . . ?
C1W W1 C4W 176.14(9) . . ?
C3W W1 C5W 90.61(11) . . ?
C2W W1 C5W 176.73(11) . . ?
C1W W1 C5W 92.58(13) . . ?
C4W W1 C5W 90.24(12) . . ?
C3W W1 C1M 177.81(9) . . ?
C2W W1 C1M 90.59(9) . . ?
C1W W1 C1M 91.55(8) . . ?
C4W W1 C1M 91.19(8) . . ?
C5W W1 C1M 87.67(9) . . ?
O1W C1W W1 176.7(2) . . ?
O2W C2W W1 178.9(2) . . ?
O3W C3W W1 179.4(3) . . ?
O4W C4W W1 176.9(2) . . ?
O5W C5W W1 178.3(3) . . ?
C5B C5A C5F 111.0(2) . . ?
C5B C5A H5A1 109.4 . . ?
C5F C5A H5A1 109.4 . . ?
C5B C5A H5A2 109.4 . . ?
C5F C5A H5A2 109.4 . . ?
H5A1 C5A H5A2 108 . . ?
C5A C5B C5C 111.7(3) . . ?
C5A C5B H5B1 109.3 . . ?
C5C C5B H5B1 109.3 . . ?
C5A C5B H5B2 109.3 . . ?
C5C C5B H5B2 109.3 . . ?
H5B1 C5B H5B2 107.9 . . ?
C5D C5C C5B 110.7(2) . . ?
C5D C5C H5C1 109.5 . . ?
C5B C5C H5C1 109.5 . . ?
C5D C5C H5C2 109.5 . . ?
C5B C5C H5C2 109.5 . . ?
H5C1 C5C H5C2 108.1 . . ?
C5C C5D C5E 111.5(3) . . ?
C5C C5D H5D1 109.3 . . ?
C5E C5D H5D1 109.3 . . ?
C5C C5D H5D2 109.3 . . ?
C5E C5D H5D2 109.3 . . ?
H5D1 C5D H5D2 108 . . ?
C5F C5E C5D 111.1(3) . . ?
C5F C5E H5E1 109.4 . . ?
C5D C5E H5E1 109.4 . . ?
C5F C5E H5E2 109.4 . . ?
C5D C5E H5E2 109.4 . . ?
H5E1 C5E H5E2 108 . . ?
C5E C5F C5A 111.2(2) . . ?
C5E C5F H5F1 109.4 . . ?
C5A C5F H5F1 109.4 . . ?
C5E C5F H5F2 109.4 . . ?
C5A C5F H5F2 109.4 . . ?
H5F1 C5F H5F2 108 . . ?
C1B C1A C1F 117.7(2) . . ?
C1B C1A C1V 120.5(2) . . ?
C1F C1A C1V 121.7(2) . . ?
C1A C1B C1C 122.8(2) . . ?
C1A C1B H1B 118.6 . . ?
C1C C1B H1B 118.6 . . ?
C1B C1C C1D 117.24(19) . . ?
C1B C1C C4Z 120.59(18) . . ?
C1D C1C C4Z 122.09(17) . . ?
O1G C1D C1E 118.66(16) . . ?
O1G C1D C1C 119.43(17) . . ?
C1E C1D C1C 121.84(17) . . ?
C1F C1E C1D 118.53(18) . . ?
C1F C1E C1Z 120.89(18) . . ?
C1D C1E C1Z 120.20(17) . . ?
C1E C1F C1A 121.7(2) . . ?
C1E C1F H1F 119.2 . . ?
C1A C1F H1F 119.2 . . ?
O1G C1H C1I 108.62(15) . . ?
O1G C1H H1H1 110 . . ?
C1I C1H H1H1 110 . . ?
O1G C1H H1H2 110 . . ?
C1I C1H H1H2 110 . . ?
H1H1 C1H H1H2 108.3 . . ?
N1Q C1I C1L 120.94(17) . . ?
N1Q C1I C1H 117.77(16) . . ?
C1L C1I C1H 121.16(18) . . ?
C1I C1L C1M 122.08(19) . . ?
C1I C1L H1L 119 . . ?
C1M C1L H1L 119 . . ?
N1N C1M C1L 112.04(17) . . ?
N1N C1M W1 123.18(14) . . ?
C1L C1M W1 124.63(15) . . ?
O1P C1O N1Q 122.58(17) . . ?
O1P C1O N1N 122.20(17) . . ?
N1Q C1O N1N 115.19(17) . . ?
N1Q C1R H1R1 109.5 . . ?
N1Q C1R H1R2 109.5 . . ?
H1R1 C1R H1R2 109.5 . . ?
N1Q C1R H1R3 109.5 . . ?
H1R1 C1R H1R3 109.5 . . ?
H1R2 C1R H1R3 109.5 . . ?
C1V C1S H1S1 109.5 . . ?
C1V C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C1V C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C1V C1TA H1T1 109.5 . . ?
C1V C1TA H1T2 109.5 . . ?
H1T1 C1TA H1T2 109.5 . . ?
C1V C1TA H1T3 109.5 . . ?
H1T1 C1TA H1T3 109.5 . . ?
H1T2 C1TA H1T3 109.5 . . ?
C1V C1UA H1U1 109.5 . . ?
C1V C1UA H1U2 109.5 . . ?
H1U1 C1UA H1U2 109.5 . . ?
C1V C1UA H1U3 109.5 . . ?
H1U1 C1UA H1U3 109.5 . . ?
H1U2 C1UA H1U3 109.5 . . ?
C1V C1TB H1T4 109.5 . . ?
C1V C1TB H1T5 109.5 . . ?
H1T4 C1TB H1T5 109.5 . . ?
C1V C1TB H1T6 109.5 . . ?
H1T4 C1TB H1T6 109.5 . . ?
H1T5 C1TB H1T6 109.5 . . ?
C1V C1UB H1U4 109.5 . . ?
C1V C1UB H1U5 109.5 . . ?
H1U4 C1UB H1U5 109.5 . . ?
C1V C1UB H1U6 109.5 . . ?
H1U4 C1UB H1U6 109.5 . . ?
H1U5 C1UB H1U6 109.5 . . ?
C1TA C1V C1S 124.1(6) . . ?
C1UB C1V C1S 121.0(5) . . ?
C1TA C1V C1A 118.6(6) . . ?
C1UB C1V C1A 112.7(5) . . ?
C1S C1V C1A 114.1(2) . . ?
C1UB C1V C1TB 105.4(11) . . ?
C1S C1V C1TB 96.5(6) . . ?
C1A C1V C1TB 103.5(5) . . ?
C1TA C1V C1UA 96.2(18) . . ?
C1S C1V C1UA 92.0(7) . . ?
C1A C1V C1UA 100.1(4) . . ?
C1E C1Z C2C 108.69(15) . . ?
C1E C1Z H1Z1 110 . . ?
C2C C1Z H1Z1 110 . . ?
C1E C1Z H1Z2 110 . . ?
C2C C1Z H1Z2 110 . . ?
H1Z1 C1Z H1Z2 108.3 . . ?
C2B C2A C2F 117.21(18) . . ?
C2B C2A C2M 122.1(2) . . ?
C2F C2A C2M 120.49(19) . . ?
C2A C2B C2C 121.95(19) . . ?
C2A C2B H2B 119 . . ?
C2C C2B H2B 119 . . ?
C2D C2C C2B 119.34(18) . . ?
C2D C2C C1Z 122.22(16) . . ?
C2B C2C C1Z 118.28(17) . . ?
C2C C2D O2G 119.32(17) . . ?
C2C C2D C2E 120.27(17) . . ?
O2G C2D C2E 120.40(17) . . ?
C2D C2E C2F 118.34(19) . . ?
C2D C2E C2Z 122.11(18) . . ?
C2F C2E C2Z 119.45(18) . . ?
C2A C2F C2E 122.77(19) . . ?
C2A C2F H2F 118.6 . . ?
C2E C2F H2F 118.6 . . ?
O2G C2H C2I 108.99(18) . . ?
O2G C2H H2H1 109.9 . . ?
C2I C2H H2H1 109.9 . . ?
O2G C2H H2H2 109.9 . . ?
C2I C2H H2H2 109.9 . . ?
H2H1 C2H H2H2 108.3 . . ?
C2L C2I C2H 113.9(2) . . ?
C2L C2I H2I1 108.8 . . ?
C2H C2I H2I1 108.8 . . ?
C2L C2I H2I2 108.8 . . ?
C2H C2I H2I2 108.8 . . ?
H2I1 C2I H2I2 107.7 . . ?
C2I C2L H2L1 109.5 . . ?
C2I C2L H2L2 109.5 . . ?
H2L1 C2L H2L2 109.5 . . ?
C2I C2L H2L3 109.5 . . ?
H2L1 C2L H2L3 109.5 . . ?
H2L2 C2L H2L3 109.5 . . ?
C2O C2M C2A 112.27(19) . . ?
C2O C2M C2P 108.9(2) . . ?
C2A C2M C2P 110.6(2) . . ?
C2O C2M C2N 109.0(2) . . ?
C2A C2M C2N 107.33(19) . . ?
C2P C2M C2N 108.6(2) . . ?
C2M C2N H2N1 109.5 . . ?
C2M C2N H2N2 109.5 . . ?
H2N1 C2N H2N2 109.5 . . ?
C2M C2N H2N3 109.5 . . ?
H2N1 C2N H2N3 109.5 . . ?
H2N2 C2N H2N3 109.5 . . ?
C2M C2O H2O1 109.5 . . ?
C2M C2O H2O2 109.5 . . ?
H2O1 C2O H2O2 109.5 . . ?
C2M C2O H2O3 109.5 . . ?
H2O1 C2O H2O3 109.5 . . ?
H2O2 C2O H2O3 109.5 . . ?
C2M C2P H2P1 109.5 . . ?
C2M C2P H2P2 109.5 . . ?
H2P1 C2P H2P2 109.5 . . ?
C2M C2P H2P3 109.5 . . ?
H2P1 C2P H2P3 109.5 . . ?
H2P2 C2P H2P3 109.5 . . ?
C3C C2Z C2E 108.74(16) . . ?
C3C C2Z H2Z1 109.9 . . ?
C2E C2Z H2Z1 109.9 . . ?
C3C C2Z H2Z2 109.9 . . ?
C2E C2Z H2Z2 109.9 . . ?
H2Z1 C2Z H2Z2 108.3 . . ?
C3F C3A C3B 117.09(18) . . ?
C3F C3A C3M 123.11(19) . . ?
C3B C3A C3M 119.77(18) . . ?
C3C C3B C3A 122.48(17) . . ?
C3C C3B H3B 118.8 . . ?
C3A C3B H3B 118.8 . . ?
C3B C3C C3D 118.39(17) . . ?
C3B C3C C2Z 120.64(17) . . ?
C3D C3C C2Z 120.53(17) . . ?
O3G C3D C3E 120.05(15) . . ?
O3G C3D C3C 119.08(16) . . ?
C3E C3D C3C 120.79(17) . . ?
C3D C3E C3F 118.63(16) . . ?
C3D C3E C3Z 120.91(16) . . ?
C3F C3E C3Z 120.37(16) . . ?
C3A C3F C3E 122.27(18) . . ?
C3A C3F H3F 118.9 . . ?
C3E C3F H3F 118.9 . . ?
O3G C3H C3I 113.11(17) . . ?
O3G C3H H3H1 109 . . ?
C3I C3H H3H1 109 . . ?
O3G C3H H3H2 109 . . ?
C3I C3H H3H2 109 . . ?
H3H1 C3H H3H2 107.8 . . ?
C3H C3I C3L 110.9(2) . . ?
C3H C3I H3I1 109.5 . . ?
C3L C3I H3I1 109.5 . . ?
C3H C3I H3I2 109.5 . . ?
C3L C3I H3I2 109.5 . . ?
H3I1 C3I H3I2 108.1 . . ?
C3I C3L H3L1 109.5 . . ?
C3I C3L H3L2 109.5 . . ?
H3L1 C3L H3L2 109.5 . . ?
C3I C3L H3L3 109.5 . . ?
H3L1 C3L H3L3 109.5 . . ?
H3L2 C3L H3L3 109.5 . . ?
C3O C3M C3A 112.21(18) . . ?
C3O C3M C3P 108.7(2) . . ?
C3A C3M C3P 109.5(2) . . ?
C3O C3M C3N 107.2(2) . . ?
C3A C3M C3N 109.1(2) . . ?
C3P C3M C3N 110.1(2) . . ?
C3M C3N H3N1 109.5 . . ?
C3M C3N H3N2 109.5 . . ?
H3N1 C3N H3N2 109.5 . . ?
C3M C3N H3N3 109.5 . . ?
H3N1 C3N H3N3 109.5 . . ?
H3N2 C3N H3N3 109.5 . . ?
C3M C3O H3O1 109.5 . . ?
C3M C3O H3O2 109.5 . . ?
H3O1 C3O H3O2 109.5 . . ?
C3M C3O H3O3 109.5 . . ?
H3O1 C3O H3O3 109.5 . . ?
H3O2 C3O H3O3 109.5 . . ?
C3M C3P H3P1 109.5 . . ?
C3M C3P H3P2 109.5 . . ?
H3P1 C3P H3P2 109.5 . . ?
C3M C3P H3P3 109.5 . . ?
H3P1 C3P H3P3 109.5 . . ?
H3P2 C3P H3P3 109.5 . . ?
C3E C3Z C4E 110.30(15) . . ?
C3E C3Z H3Z1 109.6 . . ?
C4E C3Z H3Z1 109.6 . . ?
C3E C3Z H3Z2 109.6 . . ?
C4E C3Z H3Z2 109.6 . . ?
H3Z1 C3Z H3Z2 108.1 . . ?
C4F C4A C4B 117.31(18) . . ?
C4F C4A C4M 120.22(19) . . ?
C4B C4A C4M 122.46(19) . . ?
C4A C4B C4C 122.05(19) . . ?
C4A C4B H4B 119 . . ?
C4C C4B H4B 119 . . ?
C4D C4C C4B 118.73(17) . . ?
C4D C4C C4Z 121.41(16) . . ?
C4B C4C C4Z 119.84(17) . . ?
O4G C4D C4C 119.19(16) . . ?
O4G C4D C4E 120.28(16) . . ?
C4C C4D C4E 120.51(16) . . ?
C4F C4E C4D 118.46(17) . . ?
C4F C4E C3Z 119.33(16) . . ?
C4D C4E C3Z 122.08(16) . . ?
C4A C4F C4E 122.41(18) . . ?
C4A C4F H4F 118.8 . . ?
C4E C4F H4F 118.8 . . ?
O4G C4H C4I 114.51(17) . . ?
O4G C4H H4H1 108.6 . . ?
C4I C4H H4H1 108.6 . . ?
O4G C4H H4H2 108.6 . . ?
C4I C4H H4H2 108.6 . . ?
H4H1 C4H H4H2 107.6 . . ?
C4H C4I C4L 110.0(2) . . ?
C4H C4I H4I1 109.7 . . ?
C4L C4I H4I1 109.7 . . ?
C4H C4I H4I2 109.7 . . ?
C4L C4I H4I2 109.7 . . ?
H4I1 C4I H4I2 108.2 . . ?
C4I C4L H4L1 109.5 . . ?
C4I C4L H4L2 109.5 . . ?
H4L1 C4L H4L2 109.5 . . ?
C4I C4L H4L3 109.5 . . ?
H4L1 C4L H4L3 109.5 . . ?
H4L2 C4L H4L3 109.5 . . ?
C4OB C4M C4N 137.7(7) . . ?
C4PA C4M C4N 112.4(3) . . ?
C4OB C4M C4A 109.8(7) . . ?
C4PA C4M C4A 113.4(2) . . ?
C4N C4M C4A 110.70(19) . . ?
C4PA C4M C4OA 106.6(4) . . ?
C4N C4M C4OA 104.0(3) . . ?
C4A C4M C4OA 109.2(2) . . ?
C4OB C4M C4PB 96.1(9) . . ?
C4N C4M C4PB 84.6(5) . . ?
C4A C4M C4PB 105.2(5) . . ?
C4M C4N H4N1 109.5 . . ?
C4M C4N H4N2 109.5 . . ?
H4N1 C4N H4N2 109.5 . . ?
C4M C4N H4N3 109.5 . . ?
H4N1 C4N H4N3 109.5 . . ?
H4N2 C4N H4N3 109.5 . . ?
C4M C4N H4N4 109.5 . . ?
C4M C4N H4N5 109.5 . . ?
H4N4 C4N H4N5 109.5 . . ?
C4M C4N H4N6 109.5 . . ?
H4N4 C4N H4N6 109.5 . . ?
H4N5 C4N H4N6 109.5 . . ?
C4M C4OA H4O1 109.5 . . ?
C4M C4OA H4O2 109.5 . . ?
H4O1 C4OA H4O2 109.5 . . ?
C4M C4OA H4O3 109.5 . . ?
H4O1 C4OA H4O3 109.5 . . ?
H4O2 C4OA H4O3 109.5 . . ?
C4M C4PA H4P1 109.5 . . ?
C4M C4PA H4P2 109.5 . . ?
H4P1 C4PA H4P2 109.5 . . ?
C4M C4PA H4P3 109.5 . . ?
H4P1 C4PA H4P3 109.5 . . ?
H4P2 C4PA H4P3 109.5 . . ?
C4M C4OB H4O4 109.5 . . ?
C4M C4OB H4O5 109.5 . . ?
H4O4 C4OB H4O5 109.5 . . ?
C4M C4OB H4O6 109.5 . . ?
H4O4 C4OB H4O6 109.5 . . ?
H4O5 C4OB H4O6 109.5 . . ?
C4M C4PB H4P4 109.5 . . ?
C4M C4PB H4P5 109.5 . . ?
H4P4 C4PB H4P5 109.5 . . ?
C4M C4PB H4P6 109.5 . . ?
H4P4 C4PB H4P6 109.5 . . ?
H4P5 C4PB H4P6 109.5 . . ?
C1C C4Z C4C 111.39(15) . . ?
C1C C4Z H4Z1 109.4 . . ?
C4C C4Z H4Z1 109.4 . . ?
C1C C4Z H4Z2 109.3 . . ?
C4C C4Z H4Z2 109.4 . . ?
H4Z1 C4Z H4Z2 108 . . ?
C1M N1N C1O 128.40(17) . . ?
C1M N1N H1N 115.8 . . ?
C1O N1N H1N 115.8 . . ?
C1I N1Q C1O 120.82(16) . . ?
C1I N1Q C1R 121.57(15) . . ?
C1O N1Q C1R 117.61(16) . . ?
C1D O1G C1H 112.81(14) . . ?
C2D O2G C2H 111.99(15) . . ?
C3D O3G C3H 112.24(14) . . ?
C4D O4G C4H 113.47(14) . . ?
C6B C6A C6FB 108.9(9) . . ?
C6B C6A C6FA 95.4(10) . . ?
C6B C6A H6A1 112.7 . . ?
C6FA C6A H6A1 112.7 . . ?
C6B C6A H6A2 112.7 . . ?
C6FA C6A H6A2 112.7 . . ?
H6A1 C6A H6A2 110.1 . . ?
C6A C6B C6CA 107.8(9) . . ?
C6A C6B C6CB 96.3(8) . . ?
C6A C6B H6B1 110.1 . . ?
C6CA C6B H6B1 110.1 . . ?
C6A C6B H6B2 110.1 . . ?
C6CA C6B H6B2 110.1 . . ?
H6B1 C6B H6B2 108.5 . . ?
C6DA C6CA C6B 100.7(10) . . ?
C6DA C6CA H6C1 111.6 . . ?
C6B C6CA H6C1 111.6 . . ?
C6DA C6CA H6C2 111.6 . . ?
C6B C6CA H6C2 111.6 . . ?
H6C1 C6CA H6C2 109.4 . . ?
C6CA C6DA C6EA 110.1(11) . . ?
C6CA C6DA H6D1 109.6 . . ?
C6EA C6DA H6D1 109.6 . . ?
C6CA C6DA H6D2 109.6 . . ?
C6EA C6DA H6D2 109.6 . . ?
H6D1 C6DA H6D2 108.2 . . ?
C6FA C6EA C6DA 105.4(12) . . ?
C6FA C6EA H6E1 110.7 . . ?
C6DA C6EA H6E1 110.7 . . ?
C6FA C6EA H6E2 110.7 . . ?
C6DA C6EA H6E2 110.7 . . ?
H6E1 C6EA H6E2 108.8 . . ?
C6EA C6FA C6A 109.7(12) . . ?
C6EA C6FA H6F1 109.7 . . ?
C6A C6FA H6F1 109.7 . . ?
C6EA C6FA H6F2 109.7 . . ?
C6A C6FA H6F2 109.7 . . ?
H6F1 C6FA H6F2 108.2 . . ?
C6DB C6CB C6B 107.7(10) . . ?
C6DB C6CB H6C3 110.2 . . ?
C6B C6CB H6C3 110.2 . . ?
C6DB C6CB H6C4 110.2 . . ?
C6B C6CB H6C4 110.2 . . ?
H6C3 C6CB H6C4 108.5 . . ?
C6EB C6DB C6CB 105.9(11) . . ?
C6EB C6DB H6D3 110.6 . . ?
C6CB C6DB H6D3 110.6 . . ?
C6EB C6DB H6D4 110.6 . . ?
C6CB C6DB H6D4 110.6 . . ?
H6D3 C6DB H6D4 108.7 . . ?
C6DB C6EB C6FB 107.6(12) . . ?
C6DB C6EB H6E3 110.2 . . ?
C6FB C6EB H6E3 110.2 . . ?
C6DB C6EB H6E4 110.2 . . ?
C6FB C6EB H6E4 110.2 . . ?
H6E3 C6EB H6E4 108.5 . . ?
C6A C6FB C6EB 99.9(11) . . ?
C6A C6FB H6F3 111.8 . . ?
C6EB C6FB H6F3 111.8 . . ?
C6A C6FB H6F4 111.8 . . ?
C6EB C6FB H6F4 111.8 . . ?
H6F3 C6FB H6F4 109.5 . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1R H1R3 O1G 0.98 2.6 3.232(3) 122.1 .
C1R H1R3 O3G 0.98 2.64 3.490(2) 145.5 .
C1R H1R3 O4G 0.98 2.62 3.119(2) 111.8 .
C4H H4H2 O1W 0.99 2.52 3.370(3) 143.4 3_666
N1N H1N O1P 0.88 1.97 2.833(2) 166 3_666



####################################################################### 
# 
# 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_Calix_W1
_audit_block_doi                 10.5517/cc1k8fcm
_database_code_depnum_ccdc_archive 'CCDC 1438070'
_audit_update_record             
;
2015-11-20 deposited with the CCDC.
2016-08-03 downloaded from the CCDC.
;

_audit_creation_date             2015-11-20T11:54:45-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_sum            'C73 H98 N2 O10 W'
_chemical_formula_weight         1347.38

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 21/c'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   14.439(1)
_cell_length_b                   18.945(1)
_cell_length_c                   26.776(2)
_cell_angle_alpha                90
_cell_angle_beta                 104.056(4)
_cell_angle_gamma                90
_cell_volume                     7105.2(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_theta_min      5.071
_cell_measurement_theta_max      24.835
_cell_measurement_wavelength     0.7


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

_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_exptl_crystal_density_diffrn    1.26
_exptl_crystal_F_000             2816
_exptl_crystal_description       block
_exptl_crystal_colour            yellow



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

_exptl_absorpt_coefficient_mu    1.606
_exptl_absorpt_correction_type   none
_shelx_estimated_absorpt_T_min   0.806
_shelx_estimated_absorpt_T_max   0.882

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7
_diffrn_radiation_source         'Elettra Synchrotron, Trieste (Italy)'
_diffrn_radiation_monochromator  Si111
_diffrn_measurement_device_type  'Dectris Pilatus 2M'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_R_equivalents  0.0289
_diffrn_reflns_av_unetI/netI     0.05
_diffrn_reflns_number            17984
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         5.071
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_full 0.863
_diffrn_measured_fraction_theta_max 0.864
_diffrn_reflns_Laue_measured_fraction_full 0.863
_diffrn_reflns_Laue_measured_fraction_max 0.864
_diffrn_reflns_point_group_measured_fraction_full 0.863
_diffrn_reflns_point_group_measured_fraction_max 0.864
_reflns_Friedel_coverage         0
_reflns_number_total             11316
_reflns_number_gt                10497
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_structure_solution    
'SIR2011, updated version of SIR2008 (Burla et al., 2007)'
_computing_molecular_graphics    Pymol
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'


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

_atom_sites_solution_hydrogens   geom

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0617P)²+35.3279P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.0309(12)
_refine_ls_number_reflns         11316
_refine_ls_number_parameters     798
_refine_ls_number_restraints     11
_refine_ls_R_factor_all          0.0819
_refine_ls_R_factor_gt           0.0782
_refine_ls_wR_factor_ref         0.2007
_refine_ls_wR_factor_gt          0.1989
_refine_ls_goodness_of_fit_ref   1.208
_refine_ls_restrained_S_all      1.208
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0
_refine_diff_density_max         1.28
_refine_diff_density_min         -0.968
_refine_diff_density_rms         0.115

#----------------------------------------------------------------------------#
#                   CONSTRAINTS AND RESTRAINTS                               #
#----------------------------------------------------------------------------#


#----------------------------------------------------------------------------#
#                   ATOMIC TYPES, COORDINATES AND THERMAL PARAMETERS         #
#----------------------------------------------------------------------------#

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0105 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
W W -0.7109 6.7315 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0059 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C1A C 0.1753(6) -0.0308(5) 0.7003(4) 0.065(3) Uani 1 1 d . . . . .
C1B C 0.2114(6) -0.0386(4) 0.7530(4) 0.058(2) Uani 1 1 d . . . . .
H1B H 0.1724 -0.0596 0.7728 0.07 Uiso 1 1 calc R U . . .
C1C C 0.3027(6) -0.0166(4) 0.7776(3) 0.0510(19) Uani 1 1 d . . . . .
C1D C 0.3623(6) 0.0096(4) 0.7493(3) 0.051(2) Uani 1 1 d . . . . .
C1E C 0.3309(6) 0.0158(5) 0.6960(3) 0.053(2) Uani 1 1 d . . . . .
C1F C 0.2373(6) -0.0058(5) 0.6733(4) 0.060(2) Uani 1 1 d . . . . .
H1F H 0.2157 -0.0028 0.6369 0.072 Uiso 1 1 calc R U . . .
C1H C 0.5248(6) -0.0202(5) 0.7808(4) 0.058(2) Uani 1 1 d . . . . .
H1H1 H 0.5343 -0.0349 0.7469 0.069 Uiso 1 1 calc R U . . .
H1H2 H 0.5041 -0.0619 0.7975 0.069 Uiso 1 1 calc R U . . .
C1I C 0.6157(6) 0.0080(5) 0.8135(4) 0.061(2) Uani 1 1 d . . . . .
H1I1 H 0.6642 -0.03 0.8196 0.073 Uiso 1 1 calc R U . . .
H1I2 H 0.6051 0.0219 0.8473 0.073 Uiso 1 1 calc R U . . .
C1L C 0.6551(7) 0.0716(7) 0.7900(4) 0.081(3) Uani 1 1 d . . . . .
H1L1 H 0.6647 0.0587 0.7562 0.121 Uiso 1 1 calc R U . . .
H1L2 H 0.7162 0.086 0.8126 0.121 Uiso 1 1 calc R U . . .
H1L3 H 0.6097 0.1108 0.7861 0.121 Uiso 1 1 calc R U . . .
C1P C 0.0694(6) -0.0485(5) 0.6756(4) 0.068(3) Uani 1 1 d . . . . .
C1CE C 0.613(2) 0.0832(13) 0.5368(9) 0.173(10) Uani 1 1 d . . . . .
H1C1 H 0.6086 0.0334 0.5473 0.207 Uiso 1 1 calc R U . . .
H1C2 H 0.6815 0.0948 0.5446 0.207 Uiso 1 1 calc R U . . .
C1S C 0.0595(7) -0.1208(5) 0.6553(5) 0.077(3) Uani 1 1 d . . . . .
H1S1 H 0.0841 -0.1542 0.6834 0.116 Uiso 1 1 calc R U . . .
H1S2 H 0.0959 -0.1257 0.629 0.116 Uiso 1 1 calc R U . . .
H1S3 H -0.008 -0.1309 0.64 0.116 Uiso 1 1 calc R U . . .
C1Z C 0.3915(6) 0.0485(5) 0.6638(3) 0.058(2) Uani 1 1 d . . . . .
H1Z1 H 0.4054 0.0134 0.6393 0.069 Uiso 1 1 calc R U . . .
H1Z2 H 0.4528 0.065 0.6861 0.069 Uiso 1 1 calc R U . . .
C1QA C 0.0084(9) -0.0352(18) 0.7112(8) 0.213(15) Uani 1 1 d . . . . .
H1Q1 H -0.0588 -0.036 0.6921 0.319 Uiso 1 1 calc R U . . .
H1Q2 H 0.0238 0.0111 0.7273 0.319 Uiso 1 1 calc R U . . .
H1Q3 H 0.0195 -0.0718 0.7378 0.319 Uiso 1 1 calc R U . . .
C1CO C 0.7320(9) 0.1970(7) 1.0106(4) 0.085(4) Uani 1 1 d . . . . .
C1R C 0.0339(10) 0.0001(8) 0.6265(9) 0.165(10) Uani 1 1 d . . . . .
H1R1 H -0.0341 -0.0086 0.6115 0.248 Uiso 1 1 calc R U . . .
H1R2 H 0.0704 -0.0108 0.6011 0.248 Uiso 1 1 calc R U . . .
H1R3 H 0.0433 0.0497 0.6367 0.248 Uiso 1 1 calc R U . . .
C2A C 0.2206(6) 0.1507(7) 0.5582(3) 0.071(3) Uani 1 1 d . . . . .
C2B C 0.2857(6) 0.1018(6) 0.5830(3) 0.062(3) Uani 1 1 d . . . . .
H2B H 0.2969 0.0608 0.5649 0.075 Uiso 1 1 calc R U . . .
C2C C 0.3364(6) 0.1109(5) 0.6345(3) 0.053(2) Uani 1 1 d . . . . .
C2D C 0.3235(5) 0.1728(5) 0.6591(3) 0.0464(18) Uani 1 1 d . . . . .
C2E C 0.2543(6) 0.2229(5) 0.6364(3) 0.052(2) Uani 1 1 d . . . . .
C2F C 0.2043(6) 0.2104(6) 0.5849(3) 0.061(2) Uani 1 1 d . . . . .
H2F H 0.1582 0.2438 0.5681 0.073 Uiso 1 1 calc R U . . .
C2I C 0.4708(6) 0.2015(6) 0.7146(5) 0.071(3) Uani 1 1 d . . . . .
H2I1 H 0.4989 0.1663 0.6952 0.085 Uiso 1 1 calc R U . . .
H2I2 H 0.5051 0.1978 0.7513 0.085 Uiso 1 1 calc R U . . .
C2L C 0.4862(9) 0.2736(7) 0.6955(9) 0.129(7) Uani 1 1 d . . . . .
H2L1 H 0.4636 0.3096 0.7166 0.155 Uiso 1 1 calc R U . . .
H2L2 H 0.4494 0.279 0.6594 0.155 Uiso 1 1 calc R U . . .
C2P C 0.1608(7) 0.1383(8) 0.5023(3) 0.086(4) Uani 1 1 d . . . . .
C2Q C 0.1626(14) 0.2086(11) 0.4710(4) 0.135(7) Uani 1 1 d . . . . .
H2Q1 H 0.1234 0.2026 0.4358 0.162 Uiso 1 1 calc R U . . .
H2Q2 H 0.2285 0.2194 0.4699 0.162 Uiso 1 1 calc R U . . .
H2Q3 H 0.1371 0.2474 0.4878 0.162 Uiso 1 1 calc R U . . .
C2R C 0.2007(10) 0.0819(12) 0.4752(5) 0.138(8) Uani 1 1 d . . . . .
H2R1 H 0.1945 0.0362 0.4914 0.166 Uiso 1 1 calc R U . . .
H2R2 H 0.2682 0.0916 0.4775 0.166 Uiso 1 1 calc R U . . .
H2R3 H 0.1656 0.0806 0.439 0.166 Uiso 1 1 calc R U . . .
C2CE C 0.581(3) 0.083(3) 0.4816(11) 0.27(2) Uani 1 1 d . . . . .
H2C1 H 0.635 0.0975 0.4669 0.322 Uiso 1 1 calc R U . . .
H2C2 H 0.5621 0.0348 0.4696 0.322 Uiso 1 1 calc R U . . .
C2S C 0.0599(8) 0.1247(8) 0.5036(4) 0.080(3) Uani 1 1 d . . . . .
H2S1 H 0.0193 0.1265 0.4684 0.096 Uiso 1 1 calc R U . . .
H2S2 H 0.039 0.1607 0.5247 0.096 Uiso 1 1 calc R U . . .
H2S3 H 0.0549 0.0779 0.5183 0.096 Uiso 1 1 calc R U . . .
C2MB C 0.5981(11) 0.2851(11) 0.6992(14) 0.217(16) Uani 1 1 d . . . . .
H2M1 H 0.6351 0.2723 0.7337 0.326 Uiso 1 1 calc R U . . .
H2M2 H 0.6097 0.3348 0.6924 0.326 Uiso 1 1 calc R U . . .
H2M3 H 0.6175 0.2553 0.6736 0.326 Uiso 1 1 calc R U . . .
C2Z C 0.2301(6) 0.2836(4) 0.6669(3) 0.0471(18) Uani 1 1 d . . . . .
H2Z1 H 0.2002 0.3215 0.6429 0.057 Uiso 1 1 calc R U . . .
H2Z2 H 0.2897 0.3027 0.6893 0.057 Uiso 1 1 calc R U . . .
C2CO C 0.9225(8) 0.1926(6) 0.9974(4) 0.082(4) Uani 1 1 d . . . . .
C3A C 0.0066(5) 0.2194(4) 0.7034(3) 0.0420(16) Uani 1 1 d . . . . .
C3B C 0.0699(5) 0.2417(5) 0.6759(3) 0.0447(17) Uani 1 1 d . . . . .
H3B H 0.0497 0.2428 0.6394 0.054 Uiso 1 1 calc R U . . .
C3C C 0.1634(5) 0.2630(4) 0.6997(3) 0.0391(15) Uani 1 1 d . . . . .
C3D C 0.1908(5) 0.2610(4) 0.7540(3) 0.0405(15) Uani 1 1 d . . . . .
C3E C 0.1324(6) 0.2330(4) 0.7824(3) 0.0444(17) Uani 1 1 d . . . . .
C3F C 0.0400(6) 0.2132(4) 0.7570(3) 0.0427(16) Uani 1 1 d . . . . .
H3F H -0.0014 0.195 0.7765 0.051 Uiso 1 1 calc R U . . .
C3H C 0.2781(7) 0.3649(5) 0.7812(3) 0.057(2) Uani 1 1 d . . . . .
H3H1 H 0.226 0.3832 0.7531 0.068 Uiso 1 1 calc R U . . .
H3H2 H 0.3392 0.3839 0.7764 0.068 Uiso 1 1 calc R U . . .
C3I C 0.2633(8) 0.3902(5) 0.8324(4) 0.068(3) Uani 1 1 d . . . . .
H3I1 H 0.1983 0.3773 0.8351 0.082 Uiso 1 1 calc R U . . .
H3I2 H 0.3098 0.3666 0.8608 0.082 Uiso 1 1 calc R U . . .
C3L C 0.2759(10) 0.4689(6) 0.8373(6) 0.094(4) Uani 1 1 d . . . . .
H3L1 H 0.3417 0.4813 0.8372 0.141 Uiso 1 1 calc R U . . .
H3L2 H 0.2622 0.4846 0.8697 0.141 Uiso 1 1 calc R U . . .
H3L3 H 0.2318 0.4921 0.8083 0.141 Uiso 1 1 calc R U . . .
C3P C -0.1000(5) 0.2058(5) 0.6770(3) 0.0509(19) Uani 1 1 d . . . . .
C3Q C -0.1435(9) 0.1495(10) 0.7060(5) 0.115(6) Uani 1 1 d . . . . .
H3Q1 H -0.1605 0.1713 0.7358 0.173 Uiso 1 1 calc R U . . .
H3Q2 H -0.0968 0.1118 0.7178 0.173 Uiso 1 1 calc R U . . .
H3Q3 H -0.2009 0.1296 0.683 0.173 Uiso 1 1 calc R U . . .
C3CE C 0.505(4) 0.129(3) 0.4631(12) 0.29(3) Uani 1 1 d . . . . .
H3C1 H 0.4479 0.0983 0.4509 0.347 Uiso 1 1 calc R U . . .
H3C2 H 0.517 0.1517 0.4322 0.347 Uiso 1 1 calc R U . . .
C3R C -0.1126(8) 0.1802(9) 0.6228(4) 0.096(4) Uani 1 1 d . . . . .
H3R1 H -0.1804 0.1708 0.6076 0.144 Uiso 1 1 calc R U . . .
H3R2 H -0.0758 0.1367 0.6228 0.144 Uiso 1 1 calc R U . . .
H3R3 H -0.0899 0.2164 0.6024 0.144 Uiso 1 1 calc R U . . .
C3S C -0.1535(8) 0.2733(7) 0.6757(9) 0.138(8) Uani 1 1 d . . . . .
H3S1 H -0.1345 0.3061 0.6517 0.206 Uiso 1 1 calc R U . . .
H3S2 H -0.1389 0.2942 0.7102 0.206 Uiso 1 1 calc R U . . .
H3S3 H -0.2222 0.2641 0.6644 0.206 Uiso 1 1 calc R U . . .
C3Z C 0.1653(6) 0.2202(5) 0.8403(3) 0.052(2) Uani 1 1 d . . . . .
H3Z1 H 0.2287 0.2422 0.8536 0.063 Uiso 1 1 calc R U . . .
H3Z2 H 0.1199 0.2428 0.8577 0.063 Uiso 1 1 calc R U . . .
C3CO C 0.8561(7) 0.2151(5) 0.8914(5) 0.066(3) Uani 1 1 d . . . . .
C4A C 0.0968(6) 0.0321(5) 0.8709(3) 0.059(2) Uani 1 1 d . . . . .
C4B C 0.0952(6) 0.1057(6) 0.8649(3) 0.060(2) Uani 1 1 d . . . . .
H4B H 0.0411 0.1313 0.8693 0.073 Uiso 1 1 calc R U . . .
C4C C 0.1716(5) 0.1428(4) 0.8525(3) 0.0444(17) Uani 1 1 d . . . . .
C4D C 0.2498(5) 0.1023(5) 0.8478(3) 0.0435(17) Uani 1 1 d . . . . .
C4E C 0.2533(5) 0.0302(4) 0.8530(3) 0.0471(18) Uani 1 1 d . . . . .
C4F C 0.1753(6) -0.0048(5) 0.8654(4) 0.058(2) Uani 1 1 d . . . . .
H4F H 0.1773 -0.0546 0.8699 0.069 Uiso 1 1 calc R U . . .
C4H C 0.4031(6) 0.1437(6) 0.8821(3) 0.064(3) Uani 1 1 d . . . . .
H4H1 H 0.4287 0.096 0.8926 0.076 Uiso 1 1 calc R U . . .
H4H2 H 0.3779 0.1633 0.9104 0.076 Uiso 1 1 calc R U . . .
C4L C 0.4805(6) 0.1891(4) 0.8737(3) 0.0472(18) Uani 1 1 d . . . . .
C4N C 0.5235(7) 0.2947(6) 0.8371(5) 0.076(3) Uani 1 1 d . . . . .
C4P C 0.6469(6) 0.2285(4) 0.8999(3) 0.0505(19) Uani 1 1 d . . . . .
C4Q C 0.5729(6) 0.1813(5) 0.9029(3) 0.0492(18) Uani 1 1 d . . . . .
H4Q H 0.5872 0.1426 0.9261 0.059 Uiso 1 1 calc R U . . .
C4CE C 0.476(2) 0.184(3) 0.493(3) 0.28(3) Uani 1 1 d . . . . .
H4C1 H 0.4053 0.1855 0.4841 0.342 Uiso 1 1 calc R U . . .
H4C2 H 0.4992 0.2292 0.4825 0.342 Uiso 1 1 calc R U . . .
C4R C 0.0177(9) -0.0904(7) 0.8760(7) 0.112(5) Uani 1 1 d . . . . .
H4R1 H 0.0332 -0.1005 0.8431 0.168 Uiso 1 1 calc R U . . .
H4R2 H -0.0435 -0.1123 0.8766 0.168 Uiso 1 1 calc R U . . .
H4R3 H 0.068 -0.1095 0.9042 0.168 Uiso 1 1 calc R U . . .
C4S C 0.0052(10) 0.0157(13) 0.9374(5) 0.157(10) Uani 1 1 d . . . . .
H4S1 H 0.0644 0.0022 0.9621 0.236 Uiso 1 1 calc R U . . .
H4S2 H -0.049 -0.008 0.9462 0.236 Uiso 1 1 calc R U . . .
H4S3 H -0.0033 0.067 0.9385 0.236 Uiso 1 1 calc R U . . .
C4Z C 0.3276(6) -0.0141(5) 0.8366(3) 0.055(2) Uani 1 1 d . . . . .
H4Z1 H 0.3281 -0.0625 0.8507 0.065 Uiso 1 1 calc R U . . .
H4Z2 H 0.3917 0.0068 0.8498 0.065 Uiso 1 1 calc R U . . .
C4CO C 0.7745(6) 0.1040(6) 0.9364(3) 0.061(3) Uani 1 1 d . . . . .
C4ME C 0.6831(8) 0.3374(7) 0.8561(5) 0.091(4) Uani 1 1 d . . . . .
H4M1 H 0.6809 0.3775 0.8789 0.136 Uiso 1 1 calc R U . . .
H4M2 H 0.6643 0.3531 0.8201 0.136 Uiso 1 1 calc R U . . .
H4M3 H 0.7481 0.3183 0.8635 0.136 Uiso 1 1 calc R U . . .
C4QA C -0.0821(6) 0.0171(6) 0.8458(4) 0.072(3) Uani 1 1 d . . . . .
H4Q1 H -0.0921 0.0676 0.8503 0.107 Uiso 1 1 calc R U . . .
H4Q2 H -0.1357 -0.0096 0.8528 0.107 Uiso 1 1 calc R U . . .
H4Q3 H -0.0779 0.0082 0.8104 0.107 Uiso 1 1 calc R U . . .
C4PT C 0.0105(7) -0.0061(6) 0.8830(4) 0.074(3) Uani 1 1 d . . . . .
C5CE C 0.511(2) 0.1747(15) 0.5482(15) 0.208(15) Uani 1 1 d . . . . .
H5C1 H 0.5402 0.2203 0.5619 0.249 Uiso 1 1 calc R U . . .
H5C2 H 0.4544 0.1681 0.5623 0.249 Uiso 1 1 calc R U . . .
C5CO C 0.8103(7) 0.3175(7) 0.9694(5) 0.076(3) Uani 1 1 d . . . . .
C6CE C 0.577(3) 0.121(2) 0.5700(10) 0.29(3) Uani 1 1 d . . . . .
H6C1 H 0.6307 0.1438 0.595 0.347 Uiso 1 1 calc R U . . .
H6C2 H 0.5451 0.0889 0.5895 0.347 Uiso 1 1 calc R U . . .
O1A O 0.5015(6) 0.3458(5) 0.8097(5) 0.123(4) Uani 1 1 d . . . . .
O1G O 0.4531(3) 0.0339(3) 0.7740(2) 0.0473(13) Uani 1 1 d . . . . .
O1CO O 0.6984(8) 0.1842(7) 1.0449(3) 0.114(4) Uani 1 1 d . . . . .
O2G O 0.3735(4) 0.1845(3) 0.70965(18) 0.0488(13) Uani 1 1 d . . . . .
O2CO O 0.9968(7) 0.1843(5) 1.0238(4) 0.112(4) Uani 1 1 d . . . . .
O3G O 0.2798(4) 0.2892(3) 0.7785(2) 0.0453(12) Uani 1 1 d . . . . .
O3CO O 0.8931(7) 0.2137(4) 0.8581(4) 0.090(3) Uani 1 1 d . . . . .
O4G O 0.3276(4) 0.1383(3) 0.83667(18) 0.0439(12) Uani 1 1 d . . . . .
O4CO O 0.7666(5) 0.0469(3) 0.9309(3) 0.075(2) Uani 1 1 d . . . . .
O5CO O 0.8242(6) 0.3743(5) 0.9799(4) 0.108(3) Uani 1 1 d . . . . .
W1A W 0.79508(5) 0.20878(3) 0.95037(3) 0.0428(2) Uani 0.8 1 d . . P A 1
W1B W 0.7742(2) 0.23092(17) 0.95784(14) 0.0566(9) Uani 0.2 1 d . . P A 2
N4M N 0.4574(5) 0.2440(4) 0.8416(3) 0.0581(19) Uani 1 1 d . . . . .
H4M H 0.3985 0.2478 0.8229 0.07 Uiso 1 1 calc R U . . .
N4O N 0.6170(6) 0.2823(4) 0.8647(3) 0.066(2) Uani 1 1 d . . . . .
C1EX C 0.513(4) -0.062(3) 0.923(5) 1.0(3) Uiso 0.5 1 d D . P . .
H1E1 H 0.4686 -0.0788 0.9433 1.192 Uiso 0.5 1 calc R U P . .
H1E2 H 0.4776 -0.0577 0.8868 1.192 Uiso 0.5 1 calc R U P . .
C2EX C 0.595(4) -0.116(2) 0.927(2) 0.24(3) Uiso 0.5 1 d D . P . .
H2E1 H 0.6344 -0.1007 0.904 0.293 Uiso 0.5 1 calc R U P . .
H2E2 H 0.5654 -0.1619 0.9142 0.293 Uiso 0.5 1 calc R U P . .
C3EX C 0.662(5) -0.129(2) 0.981(2) 0.24(3) Uiso 0.5 1 d D . P . .
H3E1 H 0.6265 -0.153 1.004 0.289 Uiso 0.5 1 calc R U P . .
H3E2 H 0.7162 -0.159 0.9785 0.289 Uiso 0.5 1 calc R U P . .
C4EX C 0.697(2) -0.0558(18) 1.0033(12) 0.123(11) Uiso 0.5 1 d D . P . .
H4E1 H 0.7296 -0.061 1.0401 0.148 Uiso 0.5 1 calc R U P . .
H4E2 H 0.744 -0.0379 0.985 0.148 Uiso 0.5 1 calc R U P . .
C5EX C 0.616(5) -0.001(4) 0.9982(14) 0.42(7) Uiso 0.5 1 d D . P . .
H5E1 H 0.6449 0.0443 1.0118 0.501 Uiso 0.5 1 calc R U P . .
H5E2 H 0.5742 -0.0166 1.0205 0.501 Uiso 0.5 1 calc R U P . .
C6EX C 0.5533(14) 0.0110(10) 0.9435(7) 0.063(5) Uiso 0.5 1 d D . P . .
H6E1 H 0.5917 0.0313 0.921 0.076 Uiso 0.5 1 calc R U P . .
H6E2 H 0.5005 0.044 0.9444 0.076 Uiso 0.5 1 calc R U P . .



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

_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
C1A C1F 1.366(15) . ?
C1A C1B 1.388(14) . ?
C1A C1P 1.549(11) . ?
C1B C1C 1.387(11) . ?
C1B H1B 0.95 . ?
C1C C1D 1.371(13) . ?
C1C C4Z 1.534(12) . ?
C1D C1E 1.392(12) . ?
C1D O1G 1.395(9) . ?
C1E C1F 1.403(11) . ?
C1E C1Z 1.503(14) . ?
C1F H1F 0.95 . ?
C1H O1G 1.436(9) . ?
C1H C1I 1.490(11) . ?
C1H H1H1 0.99 . ?
C1H H1H2 0.99 . ?
C1I C1L 1.531(15) . ?
C1I H1I1 0.99 . ?
C1I H1I2 0.99 . ?
C1L H1L1 0.98 . ?
C1L H1L2 0.98 . ?
C1L H1L3 0.98 . ?
C1P C1S 1.467(13) . ?
C1P C1QA 1.47(2) . ?
C1P C1R 1.583(19) . ?
C1CE C6CE 1.34(3) . ?
C1CE C2CE 1.44(3) . ?
C1CE H1C1 0.99 . ?
C1CE H1C2 0.99 . ?
C1S H1S1 0.98 . ?
C1S H1S2 0.98 . ?
C1S H1S3 0.98 . ?
C1Z C2C 1.530(13) . ?
C1Z H1Z1 0.99 . ?
C1Z H1Z2 0.99 . ?
C1QA H1Q1 0.98 . ?
C1QA H1Q2 0.98 . ?
C1QA H1Q3 0.98 . ?
C1CO O1CO 1.162(14) . ?
C1CO W1B 1.789(13) . ?
C1CO W1A 2.049(13) . ?
C1R H1R1 0.98 . ?
C1R H1R2 0.98 . ?
C1R H1R3 0.98 . ?
C2A C2B 1.371(15) . ?
C2A C2F 1.388(15) . ?
C2A C2P 1.553(11) . ?
C2B C2C 1.407(11) . ?
C2B H2B 0.95 . ?
C2C C2D 1.378(12) . ?
C2D O2G 1.389(8) . ?
C2D C2E 1.405(12) . ?
C2E C2F 1.413(11) . ?
C2E C2Z 1.499(12) . ?
C2F H2F 0.95 . ?
C2I O2G 1.415(11) . ?
C2I C2L 1.494(19) . ?
C2I H2I1 0.99 . ?
C2I H2I2 0.99 . ?
C2L C2MB 1.609(18) . ?
C2L H2L1 0.99 . ?
C2L H2L2 0.99 . ?
C2P C2R 1.483(18) . ?
C2P C2S 1.488(16) . ?
C2P C2Q 1.58(2) . ?
C2Q H2Q1 0.98 . ?
C2Q H2Q2 0.98 . ?
C2Q H2Q3 0.98 . ?
C2R H2R1 0.98 . ?
C2R H2R2 0.98 . ?
C2R H2R3 0.98 . ?
C2CE C3CE 1.39(5) . ?
C2CE H2C1 0.99 . ?
C2CE H2C2 0.99 . ?
C2S H2S1 0.98 . ?
C2S H2S2 0.98 . ?
C2S H2S3 0.98 . ?
C2MB H2M1 0.98 . ?
C2MB H2M2 0.98 . ?
C2MB H2M3 0.98 . ?
C2Z C3C 1.504(11) . ?
C2Z H2Z1 0.99 . ?
C2Z H2Z2 0.99 . ?
C2CO O2CO 1.144(13) . ?
C2CO W1A 1.985(10) . ?
C2CO W1B 2.266(12) . ?
C3A C3B 1.374(11) . ?
C3A C3F 1.403(11) . ?
C3A C3P 1.553(10) . ?
C3B C3C 1.405(10) . ?
C3B H3B 0.95 . ?
C3C C3D 1.412(10) . ?
C3D C3E 1.370(11) . ?
C3D O3G 1.399(9) . ?
C3E C3F 1.394(11) . ?
C3E C3Z 1.527(10) . ?
C3F H3F 0.95 . ?
C3H O3G 1.437(10) . ?
C3H C3I 1.514(14) . ?
C3H H3H1 0.99 . ?
C3H H3H2 0.99 . ?
C3I C3L 1.505(15) . ?
C3I H3I1 0.99 . ?
C3I H3I2 0.99 . ?
C3L H3L1 0.98 . ?
C3L H3L2 0.98 . ?
C3L H3L3 0.98 . ?
C3P C3S 1.491(14) . ?
C3P C3R 1.499(14) . ?
C3P C3Q 1.541(14) . ?
C3Q H3Q1 0.98 . ?
C3Q H3Q2 0.98 . ?
C3Q H3Q3 0.98 . ?
C3CE C4CE 1.43(6) . ?
C3CE H3C1 0.99 . ?
C3CE H3C2 0.99 . ?
C3R H3R1 0.98 . ?
C3R H3R2 0.98 . ?
C3R H3R3 0.98 . ?
C3S H3S1 0.98 . ?
C3S H3S2 0.98 . ?
C3S H3S3 0.98 . ?
C3Z C4C 1.500(12) . ?
C3Z H3Z1 0.99 . ?
C3Z H3Z2 0.99 . ?
C3CO O3CO 1.147(14) . ?
C3CO W1A 1.989(13) . ?
C3CO W1B 2.381(13) . ?
C4A C4F 1.369(14) . ?
C4A C4B 1.404(14) . ?
C4A C4PT 1.543(12) . ?
C4B C4C 1.414(11) . ?
C4B H4B 0.95 . ?
C4C C4D 1.396(11) . ?
C4D C4E 1.373(12) . ?
C4D O4G 1.408(9) . ?
C4E C4F 1.414(11) . ?
C4E C4Z 1.508(13) . ?
C4F H4F 0.95 . ?
C4H O4G 1.427(9) . ?
C4H C4L 1.471(11) . ?
C4H H4H1 0.99 . ?
C4H H4H2 0.99 . ?
C4L N4M 1.338(11) . ?
C4L C4Q 1.381(11) . ?
C4N O1A 1.209(12) . ?
C4N N4M 1.380(11) . ?
C4N N4O 1.392(12) . ?
C4P N4O 1.385(11) . ?
C4P C4Q 1.410(11) . ?
C4P W1B 2.099(9) . ?
C4P W1A 2.268(9) . ?
C4Q H4Q 0.95 . ?
C4CE C5CE 1.46(5) . ?
C4CE H4C1 0.99 . ?
C4CE H4C2 0.99 . ?
C4R C4PT 1.614(19) . ?
C4R H4R1 0.98 . ?
C4R H4R2 0.98 . ?
C4R H4R3 0.98 . ?
C4S C4PT 1.53(2) . ?
C4S H4S1 0.98 . ?
C4S H4S2 0.98 . ?
C4S H4S3 0.98 . ?
C4Z H4Z1 0.99 . ?
C4Z H4Z2 0.99 . ?
C4CO O4CO 1.095(12) . ?
C4CO W1A 2.028(12) . ?
C4CO W1B 2.472(12) . ?
C4ME N4O 1.470(11) . ?
C4ME H4M1 0.98 . ?
C4ME H4M2 0.98 . ?
C4ME H4M3 0.98 . ?
C4QA C4PT 1.525(13) . ?
C4QA H4Q1 0.98 . ?
C4QA H4Q2 0.98 . ?
C4QA H4Q3 0.98 . ?
C5CE C6CE 1.41(4) . ?
C5CE H5C1 0.99 . ?
C5CE H5C2 0.99 . ?
C5CO O5CO 1.118(14) . ?
C5CO W1B 1.726(13) . ?
C5CO W1A 2.120(13) . ?
C6CE H6C1 0.99 . ?
C6CE H6C2 0.99 . ?
N4M H4M 0.88 . ?
C1EX C2EX 1.54(2) . ?
C1EX C6EX 1.55(2) . ?
C1EX H1E1 0.99 . ?
C1EX H1E2 0.99 . ?
C2EX C3EX 1.55(2) . ?
C2EX H2E1 0.99 . ?
C2EX H2E2 0.99 . ?
C3EX C4EX 1.54(2) . ?
C3EX H3E1 0.99 . ?
C3EX H3E2 0.99 . ?
C4EX C5EX 1.54(2) . ?
C4EX H4E1 0.99 . ?
C4EX H4E2 0.99 . ?
C5EX C6EX 1.54(2) . ?
C5EX H5E1 0.99 . ?
C5EX H5E2 0.99 . ?
C6EX H6E1 0.99 . ?
C6EX H6E2 0.99 . ?

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
C1F C1A C1B 116.3(8) . . ?
C1F C1A C1P 123.7(9) . . ?
C1B C1A C1P 120.0(10) . . ?
C1C C1B C1A 122.0(9) . . ?
C1C C1B H1B 119 . . ?
C1A C1B H1B 119 . . ?
C1D C1C C1B 119.8(8) . . ?
C1D C1C C4Z 122.5(7) . . ?
C1B C1C C4Z 117.2(8) . . ?
C1C C1D C1E 120.4(7) . . ?
C1C C1D O1G 120.1(7) . . ?
C1E C1D O1G 119.4(8) . . ?
C1D C1E C1F 117.4(9) . . ?
C1D C1E C1Z 122.2(7) . . ?
C1F C1E C1Z 120.3(8) . . ?
C1A C1F C1E 123.9(9) . . ?
C1A C1F H1F 118 . . ?
C1E C1F H1F 118 . . ?
O1G C1H C1I 108.9(7) . . ?
O1G C1H H1H1 109.9 . . ?
C1I C1H H1H1 109.9 . . ?
O1G C1H H1H2 109.9 . . ?
C1I C1H H1H2 109.9 . . ?
H1H1 C1H H1H2 108.3 . . ?
C1H C1I C1L 113.8(8) . . ?
C1H C1I H1I1 108.8 . . ?
C1L C1I H1I1 108.8 . . ?
C1H C1I H1I2 108.8 . . ?
C1L C1I H1I2 108.8 . . ?
H1I1 C1I H1I2 107.7 . . ?
C1I C1L H1L1 109.5 . . ?
C1I C1L H1L2 109.5 . . ?
H1L1 C1L H1L2 109.5 . . ?
C1I C1L H1L3 109.5 . . ?
H1L1 C1L H1L3 109.5 . . ?
H1L2 C1L H1L3 109.5 . . ?
C1S C1P C1QA 112.4(15) . . ?
C1S C1P C1A 110.9(8) . . ?
C1QA C1P C1A 111.8(9) . . ?
C1S C1P C1R 104.7(11) . . ?
C1QA C1P C1R 108.3(16) . . ?
C1A C1P C1R 108.4(9) . . ?
C6CE C1CE C2CE 127(3) . . ?
C6CE C1CE H1C1 105.6 . . ?
C2CE C1CE H1C1 105.5 . . ?
C6CE C1CE H1C2 105.5 . . ?
C2CE C1CE H1C2 105.5 . . ?
H1C1 C1CE H1C2 106.1 . . ?
C1P C1S H1S1 109.5 . . ?
C1P C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C1P C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C1E C1Z C2C 108.1(7) . . ?
C1E C1Z H1Z1 110.1 . . ?
C2C C1Z H1Z1 110.1 . . ?
C1E C1Z H1Z2 110.1 . . ?
C2C C1Z H1Z2 110.1 . . ?
H1Z1 C1Z H1Z2 108.4 . . ?
C1P C1QA H1Q1 109.5 . . ?
C1P C1QA H1Q2 109.5 . . ?
H1Q1 C1QA H1Q2 109.5 . . ?
C1P C1QA H1Q3 109.5 . . ?
H1Q1 C1QA H1Q3 109.5 . . ?
H1Q2 C1QA H1Q3 109.5 . . ?
O1CO C1CO W1B 170.3(14) . . ?
O1CO C1CO W1A 174.1(13) . . ?
C1P C1R H1R1 109.5 . . ?
C1P C1R H1R2 109.5 . . ?
H1R1 C1R H1R2 109.5 . . ?
C1P C1R H1R3 109.5 . . ?
H1R1 C1R H1R3 109.5 . . ?
H1R2 C1R H1R3 109.5 . . ?
C2B C2A C2F 118.9(8) . . ?
C2B C2A C2P 121.3(10) . . ?
C2F C2A C2P 119.8(10) . . ?
C2A C2B C2C 121.6(9) . . ?
C2A C2B H2B 119.2 . . ?
C2C C2B H2B 119.2 . . ?
C2D C2C C2B 118.2(8) . . ?
C2D C2C C1Z 121.7(7) . . ?
C2B C2C C1Z 119.4(8) . . ?
C2C C2D O2G 120.1(7) . . ?
C2C C2D C2E 122.2(7) . . ?
O2G C2D C2E 117.3(7) . . ?
C2D C2E C2F 116.7(8) . . ?
C2D C2E C2Z 121.3(7) . . ?
C2F C2E C2Z 121.9(8) . . ?
C2A C2F C2E 122.0(9) . . ?
C2A C2F H2F 119 . . ?
C2E C2F H2F 119 . . ?
O2G C2I C2L 113.8(8) . . ?
O2G C2I H2I1 108.8 . . ?
C2L C2I H2I1 108.8 . . ?
O2G C2I H2I2 108.8 . . ?
C2L C2I H2I2 108.8 . . ?
H2I1 C2I H2I2 107.7 . . ?
C2I C2L C2MB 109.5(14) . . ?
C2I C2L H2L1 109.8 . . ?
C2MB C2L H2L1 109.8 . . ?
C2I C2L H2L2 109.8 . . ?
C2MB C2L H2L2 109.8 . . ?
H2L1 C2L H2L2 108.2 . . ?
C2R C2P C2S 112.6(12) . . ?
C2R C2P C2A 112.9(9) . . ?
C2S C2P C2A 108.8(8) . . ?
C2R C2P C2Q 106.9(13) . . ?
C2S C2P C2Q 107.5(12) . . ?
C2A C2P C2Q 107.9(11) . . ?
C2P C2Q H2Q1 109.5 . . ?
C2P C2Q H2Q2 109.5 . . ?
H2Q1 C2Q H2Q2 109.5 . . ?
C2P C2Q H2Q3 109.5 . . ?
H2Q1 C2Q H2Q3 109.5 . . ?
H2Q2 C2Q H2Q3 109.5 . . ?
C2P C2R H2R1 109.5 . . ?
C2P C2R H2R2 109.5 . . ?
H2R1 C2R H2R2 109.5 . . ?
C2P C2R H2R3 109.5 . . ?
H2R1 C2R H2R3 109.5 . . ?
H2R2 C2R H2R3 109.5 . . ?
C3CE C2CE C1CE 113(3) . . ?
C3CE C2CE H2C1 109 . . ?
C1CE C2CE H2C1 109 . . ?
C3CE C2CE H2C2 109 . . ?
C1CE C2CE H2C2 109 . . ?
H2C1 C2CE H2C2 107.8 . . ?
C2P C2S H2S1 109.5 . . ?
C2P C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C2P C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
C2L C2MB H2M1 109.5 . . ?
C2L C2MB H2M2 109.5 . . ?
H2M1 C2MB H2M2 109.5 . . ?
C2L C2MB H2M3 109.5 . . ?
H2M1 C2MB H2M3 109.5 . . ?
H2M2 C2MB H2M3 109.5 . . ?
C2E C2Z C3C 112.6(7) . . ?
C2E C2Z H2Z1 109.1 . . ?
C3C C2Z H2Z1 109.1 . . ?
C2E C2Z H2Z2 109.1 . . ?
C3C C2Z H2Z2 109.1 . . ?
H2Z1 C2Z H2Z2 107.8 . . ?
O2CO C2CO W1A 178.4(11) . . ?
O2CO C2CO W1B 166.4(12) . . ?
C3B C3A C3F 117.9(7) . . ?
C3B C3A C3P 121.5(7) . . ?
C3F C3A C3P 120.6(7) . . ?
C3A C3B C3C 122.4(7) . . ?
C3A C3B H3B 118.8 . . ?
C3C C3B H3B 118.8 . . ?
C3B C3C C3D 117.2(7) . . ?
C3B C3C C2Z 119.4(6) . . ?
C3D C3C C2Z 123.4(7) . . ?
C3E C3D O3G 120.4(6) . . ?
C3E C3D C3C 121.7(7) . . ?
O3G C3D C3C 117.9(7) . . ?
C3D C3E C3F 118.6(7) . . ?
C3D C3E C3Z 122.9(7) . . ?
C3F C3E C3Z 118.5(7) . . ?
C3E C3F C3A 121.7(7) . . ?
C3E C3F H3F 119.1 . . ?
C3A C3F H3F 119.1 . . ?
O3G C3H C3I 111.7(7) . . ?
O3G C3H H3H1 109.3 . . ?
C3I C3H H3H1 109.3 . . ?
O3G C3H H3H2 109.3 . . ?
C3I C3H H3H2 109.3 . . ?
H3H1 C3H H3H2 107.9 . . ?
C3L C3I C3H 110.6(9) . . ?
C3L C3I H3I1 109.5 . . ?
C3H C3I H3I1 109.5 . . ?
C3L C3I H3I2 109.5 . . ?
C3H C3I H3I2 109.5 . . ?
H3I1 C3I H3I2 108.1 . . ?
C3I C3L H3L1 109.5 . . ?
C3I C3L H3L2 109.5 . . ?
H3L1 C3L H3L2 109.5 . . ?
C3I C3L H3L3 109.5 . . ?
H3L1 C3L H3L3 109.5 . . ?
H3L2 C3L H3L3 109.5 . . ?
C3S C3P C3R 108.4(12) . . ?
C3S C3P C3Q 109.4(13) . . ?
C3R C3P C3Q 107.3(11) . . ?
C3S C3P C3A 108.5(8) . . ?
C3R C3P C3A 111.7(7) . . ?
C3Q C3P C3A 111.5(7) . . ?
C3P C3Q H3Q1 109.5 . . ?
C3P C3Q H3Q2 109.5 . . ?
H3Q1 C3Q H3Q2 109.5 . . ?
C3P C3Q H3Q3 109.5 . . ?
H3Q1 C3Q H3Q3 109.5 . . ?
H3Q2 C3Q H3Q3 109.5 . . ?
C2CE C3CE C4CE 124(3) . . ?
C2CE C3CE H3C1 106.2 . . ?
C4CE C3CE H3C1 106.2 . . ?
C2CE C3CE H3C2 106.2 . . ?
C4CE C3CE H3C2 106.2 . . ?
H3C1 C3CE H3C2 106.4 . . ?
C3P C3R H3R1 109.5 . . ?
C3P C3R H3R2 109.5 . . ?
H3R1 C3R H3R2 109.5 . . ?
C3P C3R H3R3 109.5 . . ?
H3R1 C3R H3R3 109.5 . . ?
H3R2 C3R H3R3 109.5 . . ?
C3P C3S H3S1 109.5 . . ?
C3P C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
C3P C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
C4C C3Z C3E 111.4(6) . . ?
C4C C3Z H3Z1 109.4 . . ?
C3E C3Z H3Z1 109.4 . . ?
C4C C3Z H3Z2 109.4 . . ?
C3E C3Z H3Z2 109.4 . . ?
H3Z1 C3Z H3Z2 108 . . ?
O3CO C3CO W1A 175.0(8) . . ?
O3CO C3CO W1B 173.7(8) . . ?
C4F C4A C4B 119.1(8) . . ?
C4F C4A C4PT 121.1(9) . . ?
C4B C4A C4PT 119.8(9) . . ?
C4A C4B C4C 121.9(9) . . ?
C4A C4B H4B 119.1 . . ?
C4C C4B H4B 119.1 . . ?
C4D C4C C4B 116.2(8) . . ?
C4D C4C C3Z 121.7(7) . . ?
C4B C4C C3Z 121.9(8) . . ?
C4E C4D C4C 123.3(7) . . ?
C4E C4D O4G 119.5(7) . . ?
C4C C4D O4G 117.2(7) . . ?
C4D C4E C4F 118.6(8) . . ?
C4D C4E C4Z 122.4(7) . . ?
C4F C4E C4Z 118.1(8) . . ?
C4A C4F C4E 120.9(8) . . ?
C4A C4F H4F 119.6 . . ?
C4E C4F H4F 119.6 . . ?
O4G C4H C4L 111.2(7) . . ?
O4G C4H H4H1 109.4 . . ?
C4L C4H H4H1 109.4 . . ?
O4G C4H H4H2 109.4 . . ?
C4L C4H H4H2 109.4 . . ?
H4H1 C4H H4H2 108 . . ?
N4M C4L C4Q 120.2(7) . . ?
N4M C4L C4H 118.3(8) . . ?
C4Q C4L C4H 121.0(7) . . ?
O1A C4N N4M 121.7(9) . . ?
O1A C4N N4O 122.3(8) . . ?
N4M C4N N4O 115.9(8) . . ?
N4O C4P C4Q 113.0(8) . . ?
N4O C4P W1B 124.0(6) . . ?
C4Q C4P W1B 120.7(6) . . ?
N4O C4P W1A 128.3(6) . . ?
C4Q C4P W1A 118.7(6) . . ?
C4L C4Q C4P 122.7(8) . . ?
C4L C4Q H4Q 118.7 . . ?
C4P C4Q H4Q 118.7 . . ?
C3CE C4CE C5CE 114(3) . . ?
C3CE C4CE H4C1 108.8 . . ?
C5CE C4CE H4C1 108.8 . . ?
C3CE C4CE H4C2 108.8 . . ?
C5CE C4CE H4C2 108.8 . . ?
H4C1 C4CE H4C2 107.7 . . ?
C4PT C4R H4R1 109.5 . . ?
C4PT C4R H4R2 109.5 . . ?
H4R1 C4R H4R2 109.5 . . ?
C4PT C4R H4R3 109.5 . . ?
H4R1 C4R H4R3 109.5 . . ?
H4R2 C4R H4R3 109.5 . . ?
C4PT C4S H4S1 109.5 . . ?
C4PT C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
C4PT C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?
C4E C4Z C1C 108.1(6) . . ?
C4E C4Z H4Z1 110.1 . . ?
C1C C4Z H4Z1 110.1 . . ?
C4E C4Z H4Z2 110.1 . . ?
C1C C4Z H4Z2 110.1 . . ?
H4Z1 C4Z H4Z2 108.4 . . ?
O4CO C4CO W1A 176.7(8) . . ?
O4CO C4CO W1B 170.7(8) . . ?
N4O C4ME H4M1 109.5 . . ?
N4O C4ME H4M2 109.5 . . ?
H4M1 C4ME H4M2 109.5 . . ?
N4O C4ME H4M3 109.5 . . ?
H4M1 C4ME H4M3 109.5 . . ?
H4M2 C4ME H4M3 109.5 . . ?
C4PT C4QA H4Q1 109.5 . . ?
C4PT C4QA H4Q2 109.5 . . ?
H4Q1 C4QA H4Q2 109.5 . . ?
C4PT C4QA H4Q3 109.5 . . ?
H4Q1 C4QA H4Q3 109.5 . . ?
H4Q2 C4QA H4Q3 109.5 . . ?
C4QA C4PT C4S 107.8(11) . . ?
C4QA C4PT C4A 110.6(8) . . ?
C4S C4PT C4A 107.6(10) . . ?
C4QA C4PT C4R 106.3(10) . . ?
C4S C4PT C4R 113.4(12) . . ?
C4A C4PT C4R 111.1(9) . . ?
C6CE C5CE C4CE 122(3) . . ?
C6CE C5CE H5C1 106.7 . . ?
C4CE C5CE H5C1 106.7 . . ?
C6CE C5CE H5C2 106.7 . . ?
C4CE C5CE H5C2 106.7 . . ?
H5C1 C5CE H5C2 106.6 . . ?
O5CO C5CO W1B 171.0(11) . . ?
O5CO C5CO W1A 175.8(9) . . ?
C1CE C6CE C5CE 116(3) . . ?
C1CE C6CE H6C1 108.3 . . ?
C5CE C6CE H6C1 108.2 . . ?
C1CE C6CE H6C2 108.2 . . ?
C5CE C6CE H6C2 108.2 . . ?
H6C1 C6CE H6C2 107.4 . . ?
C1D O1G C1H 113.0(6) . . ?
C2D O2G C2I 113.3(7) . . ?
C3D O3G C3H 112.3(6) . . ?
C4D O4G C4H 109.7(5) . . ?
C2CO W1A C3CO 89.5(5) . . ?
C2CO W1A C4CO 92.2(4) . . ?
C3CO W1A C4CO 89.2(4) . . ?
C2CO W1A C1CO 90.2(5) . . ?
C3CO W1A C1CO 177.2(5) . . ?
C4CO W1A C1CO 88.0(5) . . ?
C2CO W1A C5CO 88.4(5) . . ?
C3CO W1A C5CO 95.3(4) . . ?
C4CO W1A C5CO 175.5(4) . . ?
C1CO W1A C5CO 87.5(5) . . ?
C2CO W1A C4P 177.3(5) . . ?
C3CO W1A C4P 93.0(4) . . ?
C4CO W1A C4P 88.6(3) . . ?
C1CO W1A C4P 87.2(4) . . ?
C5CO W1A C4P 90.6(4) . . ?
C5CO W1B C1CO 110.2(6) . . ?
C5CO W1B C4P 109.0(5) . . ?
C1CO W1B C4P 99.9(4) . . ?
C5CO W1B C2CO 90.6(5) . . ?
C1CO W1B C2CO 88.8(5) . . ?
C4P W1B C2CO 153.8(4) . . ?
C5CO W1B C3CO 94.0(5) . . ?
C1CO W1B C3CO 150.5(6) . . ?
C4P W1B C3CO 87.1(4) . . ?
C2CO W1B C3CO 74.0(4) . . ?
C5CO W1B C4CO 161.5(5) . . ?
C1CO W1B C4CO 81.6(5) . . ?
C4P W1B C4CO 81.8(3) . . ?
C2CO W1B C4CO 75.1(4) . . ?
C3CO W1B C4CO 71.1(3) . . ?
C4L N4M C4N 121.8(8) . . ?
C4L N4M H4M 119.1 . . ?
C4N N4M H4M 119.1 . . ?
C4P N4O C4N 126.0(7) . . ?
C4P N4O C4ME 121.5(8) . . ?
C4N N4O C4ME 112.3(7) . . ?
C2EX C1EX C6EX 111(3) . . ?
C2EX C1EX H1E1 109.4 . . ?
C6EX C1EX H1E1 109.4 . . ?
C2EX C1EX H1E2 109.4 . . ?
C6EX C1EX H1E2 109.4 . . ?
H1E1 C1EX H1E2 108 . . ?
C1EX C2EX C3EX 118(7) . . ?
C1EX C2EX H2E1 107.9 . . ?
C3EX C2EX H2E1 107.9 . . ?
C1EX C2EX H2E2 107.9 . . ?
C3EX C2EX H2E2 107.9 . . ?
H2E1 C2EX H2E2 107.2 . . ?
C4EX C3EX C2EX 107(2) . . ?
C4EX C3EX H3E1 110.4 . . ?
C2EX C3EX H3E1 110.4 . . ?
C4EX C3EX H3E2 110.4 . . ?
C2EX C3EX H3E2 110.4 . . ?
H3E1 C3EX H3E2 108.6 . . ?
C5EX C4EX C3EX 113(3) . . ?
C5EX C4EX H4E1 108.9 . . ?
C3EX C4EX H4E1 108.9 . . ?
C5EX C4EX H4E2 108.9 . . ?
C3EX C4EX H4E2 108.9 . . ?
H4E1 C4EX H4E2 107.7 . . ?
C4EX C5EX C6EX 116(3) . . ?
C4EX C5EX H5E1 108.2 . . ?
C6EX C5EX H5E1 108.2 . . ?
C4EX C5EX H5E2 108.2 . . ?
C6EX C5EX H5E2 108.2 . . ?
H5E1 C5EX H5E2 107.4 . . ?
C5EX C6EX C1EX 106(3) . . ?
C5EX C6EX H6E1 110.5 . . ?
C1EX C6EX H6E1 110.5 . . ?
C5EX C6EX H6E2 110.5 . . ?
C1EX C6EX H6E2 110.5 . . ?
H6E1 C6EX H6E2 108.7 . . ?


