# Electronic Supplementary Material (ESI) for CrystEngComm.
# 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_TBU4_C10
_audit_block_doi                 10.5517/cc13t9qy
_database_code_depnum_ccdc_archive 'CCDC 1037220'
_audit_update_record             
;
2015-09-09 deposited with the CCDC.
2015-09-29 downloaded from the CCDC.
;

_audit_creation_date             2015-07-25T14:20:20-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_sum            'C94.8 H137.2 N O23.8'
_chemical_formula_weight         1852.03

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

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x, -y, -z+1/2'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x, y, z-1/2'
'x-1/2, -y-1/2, z'
_symmetry_cell_setting           orthorhombic
_cell_length_a                   22.92(1)
_cell_length_b                   23.62(1)
_cell_length_c                   36.17(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     19581(16)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7517
_cell_measurement_theta_max      24.198
_cell_measurement_theta_min      1.426

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

_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.01
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_F_000             7889
_exptl_crystal_colour            colorless
_exptl_crystal_description       spearlike

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

_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   none
_shelx_estimated_absorpt_T_min   0.99
_shelx_estimated_absorpt_T_max   0.999

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.9
_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     0.0585
_diffrn_reflns_number            7517
_diffrn_reflns_theta_min         1.426
_diffrn_reflns_theta_max         24.198
_diffrn_reflns_theta_full        24.198
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.969
_reflns_Friedel_coverage         0
_reflns_number_total             7517
_reflns_number_gt                4194
_reflns_threshold_expression     'I > 2σ(I)'

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

__computing_data_collection      'Elettra XRD1 Data Collection SW'
_computing_structure_solution    
'SIR2011, updated version of SIR2008 (Burla et al., 2007)'
_computing_molecular_graphics    Pymol
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'


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

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#
_refinement_special_details      
;The crystal structure of the capsular complex showed
 two disordered orientations for one tert-butyl group at the upper rim, that
 were refined at 0.8/0.2 of partial occupancy.
The cell contained severely disordered solvent molecules with partial 
occupancy, that were not modelled but taken into account using the 
SQUEEZE/PLATON  procedure. The residual electron density of 1753 electrons/cell
 found in the inner space of the crystal structure (corresponding to about 
23% of the cell volume) was attributed to 35 trifluoroethanol (TFE) solvent 
molecules. A refinement using reflections modified by the SQUEEZE procedure 
gave good results and the R-factor was reduced from 26.2 to 17.7%.
;


_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0001P)²+94.9700P] 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       0.0000173(12)
_refine_ls_number_reflns         7517
_refine_ls_number_parameters     936
_refine_ls_number_restraints     81
_refine_ls_R_factor_all          0.1537
_refine_ls_R_factor_gt           0.1118
_refine_ls_wR_factor_ref         0.2162
_refine_ls_wR_factor_gt          0.2035
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.031
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.009
_refine_diff_density_max         0.385
_refine_diff_density_min         -0.262
_refine_diff_density_rms         0.058

#----------------------------------------------------------------------------#
#                   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 0.0058 0.0027 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0108 0.0056 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0183 0.0102 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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 0.3338(6) 0.0822(6) 0.3494(4) 0.114(4) Uani 1 1 d D . . . .
C1B C 0.2941(6) 0.0800(6) 0.3787(4) 0.111(4) Uani 1 1 d . . . . .
H1B H 0.2814 0.0443 0.3877 0.133 Uiso 1 1 calc R U . . .
C1C C 0.2725(5) 0.1304(7) 0.3951(3) 0.099(3) Uani 1 1 d . . . . .
C1D C 0.2944(5) 0.1822(6) 0.3810(4) 0.090(3) Uani 1 1 d . . . . .
C1E C 0.3322(5) 0.1847(5) 0.3509(4) 0.085(3) Uani 1 1 d . . . . .
C1F C 0.3516(4) 0.1349(6) 0.3352(3) 0.102(4) Uani 1 1 d . . . . .
H1F H 0.3772 0.1363 0.3145 0.123 Uiso 1 1 calc R U . . .
C1H C 0.2867(6) 0.2455(6) 0.4334(5) 0.164(6) Uani 1 1 d . U . . .
H1H1 H 0.2904 0.2087 0.4463 0.197 Uiso 1 1 calc R U . . .
H1H2 H 0.2527 0.2653 0.4442 0.197 Uiso 1 1 calc R U . . .
C1I C 0.3389(7) 0.2789(7) 0.4417(6) 0.158(6) Uani 1 1 d . U . . .
C1N C 0.3947(9) 0.3262(12) 0.4925(7) 0.269(14) Uani 1 1 d D . . . .
C1O C 0.4140(10) 0.3806(10) 0.4701(8) 0.37(2) Uani 1 1 d D . . . .
H1O1 H 0.4478 0.398 0.4821 0.557 Uiso 1 1 calc R U . . .
H1O2 H 0.4243 0.3698 0.4448 0.557 Uiso 1 1 calc R U . . .
H1O3 H 0.3817 0.4078 0.4694 0.557 Uiso 1 1 calc R U . . .
C1P C 0.3789(10) 0.3279(12) 0.5339(7) 0.40(2) Uani 1 1 d . . . . .
H1P1 H 0.4099 0.3475 0.5476 0.603 Uiso 1 1 calc R U . . .
H1P2 H 0.342 0.3483 0.5372 0.603 Uiso 1 1 calc R U . . .
H1P3 H 0.3748 0.2892 0.5433 0.603 Uiso 1 1 calc R U . . .
C1Q C 0.4478(8) 0.2855(10) 0.4893(5) 0.273(13) Uani 1 1 d . . . . .
H1Q1 H 0.4826 0.3041 0.4993 0.409 Uiso 1 1 calc R U . . .
H1Q2 H 0.4399 0.2509 0.5034 0.409 Uiso 1 1 calc R U . . .
H1Q3 H 0.4543 0.2759 0.4633 0.409 Uiso 1 1 calc R U . . .
C1R C 0.3586(6) 0.0253(5) 0.3328(5) 0.152(6) Uani 1 1 d D . . . .
C1S C 0.3865(12) 0.0347(7) 0.2936(5) 0.329(18) Uani 1 1 d . . . . .
H1S1 H 0.3564 0.0476 0.2763 0.494 Uiso 1 1 calc R U . . .
H1S2 H 0.4174 0.0633 0.2953 0.494 Uiso 1 1 calc R U . . .
H1S3 H 0.4032 -0.001 0.2847 0.494 Uiso 1 1 calc R U . . .
C1T C 0.4043(7) 0.0056(7) 0.3591(5) 0.236(10) Uani 1 1 d . . . . .
H1T1 H 0.4349 0.0344 0.3611 0.354 Uiso 1 1 calc R U . . .
H1T2 H 0.3867 -0.0008 0.3834 0.354 Uiso 1 1 calc R U . . .
H1T3 H 0.4214 -0.0298 0.35 0.354 Uiso 1 1 calc R U . . .
C1U C 0.3127(9) -0.0199(7) 0.3304(8) 0.372(19) Uani 1 1 d . . . . .
H1U1 H 0.2821 -0.0078 0.3132 0.558 Uiso 1 1 calc R U . . .
H1U2 H 0.3304 -0.0551 0.3215 0.558 Uiso 1 1 calc R U . . .
H1U3 H 0.2957 -0.0261 0.3549 0.558 Uiso 1 1 calc R U . . .
C1Z C 0.2267(6) 0.1242(5) 0.4259(3) 0.119(4) Uani 1 1 d . . . . .
H1Z1 H 0.2248 0.1599 0.4401 0.142 Uiso 1 1 calc R U . . .
H1Z2 H 0.2393 0.0938 0.443 0.142 Uiso 1 1 calc R U . . .
C2A C 0.1028(10) 0.0316(8) 0.3892(4) 0.141(6) Uani 1 1 d . . . . .
C2B C 0.0592(7) 0.0716(11) 0.3863(4) 0.134(6) Uani 1 1 d . . . . .
H2B H 0.0222 0.0594 0.3776 0.16 Uiso 1 1 calc R U . . .
C2C C 0.0654(7) 0.1273(9) 0.3951(3) 0.123(5) Uani 1 1 d . . . . .
C2D C 0.1193(8) 0.1447(7) 0.4085(4) 0.112(4) Uani 1 1 d . . . . .
C2E C 0.1650(7) 0.1100(8) 0.4113(3) 0.115(4) Uani 1 1 d . . . . .
C2F C 0.1580(6) 0.0526(8) 0.4023(3) 0.128(4) Uani 1 1 d . . . . .
H2F H 0.1899 0.0273 0.405 0.153 Uiso 1 1 calc R U . . .
C2H C 0.1032(6) 0.2285(7) 0.4474(4) 0.164(6) Uani 1 1 d . U . . .
H2H1 H 0.0958 0.2682 0.4401 0.196 Uiso 1 1 calc R U . . .
H2H2 H 0.0646 0.2103 0.4505 0.196 Uiso 1 1 calc R U . . .
C2I C 0.1289(10) 0.2302(8) 0.4827(8) 0.216(9) Uani 1 1 d . U . . .
C2P C 0.0909(10) -0.0332(8) 0.3809(4) 0.225(9) Uani 1 1 d D U . . .
C2Q C 0.1460(9) -0.0682(6) 0.3756(7) 0.293(15) Uani 1 1 d . . . . .
H2Q1 H 0.1705 -0.0507 0.3565 0.44 Uiso 1 1 calc R U . . .
H2Q2 H 0.1677 -0.07 0.3989 0.44 Uiso 1 1 calc R U . . .
H2Q3 H 0.1354 -0.1066 0.3678 0.44 Uiso 1 1 calc R U . . .
C2R C 0.0547(7) -0.0351(6) 0.3440(4) 0.188(7) Uani 1 1 d D . . . .
H2R1 H 0.019 -0.0127 0.347 0.282 Uiso 1 1 calc R U . . .
H2R2 H 0.0781 -0.0194 0.3238 0.282 Uiso 1 1 calc R U . . .
H2R3 H 0.0444 -0.0744 0.3383 0.282 Uiso 1 1 calc R U . . .
C2S C 0.0423(9) -0.0493(7) 0.4092(5) 0.263(9) Uani 1 1 d . U . . .
H2S1 H 0.011 -0.0211 0.4082 0.394 Uiso 1 1 calc R U . . .
H2S2 H 0.0267 -0.0867 0.4031 0.394 Uiso 1 1 calc R U . . .
H2S3 H 0.0589 -0.05 0.4342 0.394 Uiso 1 1 calc R U . . .
C2Z C 0.0162(5) 0.1716(8) 0.3856(5) 0.167(7) Uani 1 1 d . . . . .
H2Z1 H -0.0219 0.1524 0.3881 0.201 Uiso 1 1 calc R U . . .
H2Z2 H 0.0176 0.2019 0.4045 0.201 Uiso 1 1 calc R U . . .
C3A C 0.0043(5) 0.1881(7) 0.2845(5) 0.106(4) Uani 1 1 d . . . . .
C3B C 0.0085(4) 0.1658(5) 0.3184(6) 0.101(4) Uani 1 1 d . . . . .
H3B H 0.0047 0.126 0.3213 0.121 Uiso 1 1 calc R U . . .
C3C C 0.0180(5) 0.1985(10) 0.3493(5) 0.123(5) Uani 1 1 d . U . . .
C3D C 0.0221(5) 0.2573(9) 0.3466(6) 0.133(6) Uani 1 1 d . U . . .
C3E C 0.0164(5) 0.2836(8) 0.3121(6) 0.134(5) Uani 1 1 d . U . . .
C3F C 0.0086(4) 0.2496(8) 0.2811(4) 0.123(4) Uani 1 1 d . . . . .
H3F H 0.006 0.2667 0.2573 0.148 Uiso 1 1 calc R U . . .
C3H C -0.0242(5) 0.3088(6) 0.3934(4) 0.142(6) Uani 1 1 d . . . . .
H3H1 H -0.0458 0.2767 0.4045 0.171 Uiso 1 1 calc R U . . .
H3H2 H -0.0484 0.3248 0.3733 0.171 Uiso 1 1 calc R U . . .
C3I C -0.0135(6) 0.3512(8) 0.4209(5) 0.158(6) Uani 1 1 d . . . . .
C3N C -0.0613(8) 0.4023(10) 0.4726(6) 0.198(9) Uani 1 1 d . . . . .
C3O C -0.0556(11) 0.4573(7) 0.4598(5) 0.277(16) Uani 1 1 d . . . . .
H3O1 H -0.0582 0.4837 0.4807 0.416 Uiso 1 1 calc R U . . .
H3O2 H -0.0176 0.4617 0.4477 0.416 Uiso 1 1 calc R U . . .
H3O3 H -0.0868 0.4655 0.4421 0.416 Uiso 1 1 calc R U . . .
C3P C -0.1229(7) 0.3898(9) 0.4873(5) 0.281(13) Uani 1 1 d . . . . .
H3P1 H -0.1248 0.3505 0.496 0.422 Uiso 1 1 calc R U . . .
H3P2 H -0.1318 0.4154 0.5078 0.422 Uiso 1 1 calc R U . . .
H3P3 H -0.1515 0.3954 0.4674 0.422 Uiso 1 1 calc R U . . .
C3Q C -0.0163(8) 0.3873(7) 0.5025(4) 0.201(7) Uani 1 1 d . . . . .
H3Q1 H -0.0223 0.3481 0.5105 0.301 Uiso 1 1 calc R U . . .
H3Q2 H 0.0231 0.3914 0.4923 0.301 Uiso 1 1 calc R U . . .
H3Q3 H -0.021 0.4127 0.5236 0.301 Uiso 1 1 calc R U . . .
C3R C -0.0081(5) 0.1558(5) 0.2477(4) 0.106(4) Uani 1 1 d . . . . .
C3S C 0.0366(5) 0.1726(5) 0.2171(3) 0.135(4) Uani 1 1 d . . . . .
H3S1 H 0.0338 0.2133 0.2122 0.203 Uiso 1 1 calc R U . . .
H3S2 H 0.0762 0.1634 0.2254 0.203 Uiso 1 1 calc R U . . .
H3S3 H 0.0279 0.1516 0.1943 0.203 Uiso 1 1 calc R U . . .
C3T C -0.0032(5) 0.0932(4) 0.2549(3) 0.117(4) Uani 1 1 d . . . . .
H3T1 H 0.0365 0.0841 0.2628 0.176 Uiso 1 1 calc R U . . .
H3T2 H -0.0309 0.0823 0.2743 0.176 Uiso 1 1 calc R U . . .
H3T3 H -0.0123 0.0724 0.2321 0.176 Uiso 1 1 calc R U . . .
C3U C -0.0702(4) 0.1724(5) 0.2350(3) 0.140(5) Uani 1 1 d . . . . .
H3U1 H -0.0718 0.2133 0.2306 0.21 Uiso 1 1 calc R U . . .
H3U2 H -0.0798 0.1522 0.2121 0.21 Uiso 1 1 calc R U . . .
H3U3 H -0.0984 0.1622 0.2543 0.21 Uiso 1 1 calc R U . . .
C3Z C 0.0198(6) 0.3463(7) 0.3099(5) 0.164(6) Uani 1 1 d . U . . .
H3Z1 H 0.0311 0.3611 0.3345 0.197 Uiso 1 1 calc R U . . .
H3Z2 H -0.0196 0.3612 0.3042 0.197 Uiso 1 1 calc R U . . .
C4A C 0.0858(12) 0.3941(10) 0.2200(9) 0.188(11) Uani 1 1 d D U . . .
C4B C 0.0476(12) 0.3805(10) 0.2449(10) 0.200(13) Uani 1 1 d . U . . .
H4B H 0.0078 0.3789 0.2377 0.24 Uiso 1 1 calc R U . . .
C4C C 0.0614(8) 0.3679(6) 0.2820(6) 0.134(6) Uani 1 1 d . . . . .
C4D C 0.1207(9) 0.3737(5) 0.2916(5) 0.116(5) Uani 1 1 d . . . . .
C4E C 0.1635(7) 0.3908(5) 0.2682(5) 0.104(4) Uani 1 1 d . . . . .
C4F C 0.1452(8) 0.4030(5) 0.2320(6) 0.149(5) Uani 1 1 d . . . . .
H4F H 0.1728 0.4175 0.2149 0.179 Uiso 1 1 calc R U . . .
C4H C 0.1358(6) 0.4100(6) 0.3534(5) 0.148(6) Uani 1 1 d . . . . .
H4H1 H 0.0948 0.4209 0.3582 0.177 Uiso 1 1 calc R U . . .
H4H2 H 0.1559 0.4426 0.3419 0.177 Uiso 1 1 calc R U . . .
C4I C 0.1664(6) 0.3942(8) 0.3905(6) 0.146(7) Uani 1 1 d . . . . .
C4N C 0.1970(8) 0.4376(8) 0.4464(6) 0.170(7) Uani 1 1 d . . . . .
C4O C 0.1938(7) 0.4992(7) 0.4588(5) 0.255(10) Uani 1 1 d . . . . .
H4O1 H 0.2093 0.5026 0.484 0.382 Uiso 1 1 calc R U . . .
H4O2 H 0.2169 0.5228 0.442 0.382 Uiso 1 1 calc R U . . .
H4O3 H 0.153 0.5118 0.4585 0.382 Uiso 1 1 calc R U . . .
C4P C 0.2627(6) 0.4191(6) 0.4441(5) 0.197(8) Uani 1 1 d . . . . .
H4P1 H 0.2792 0.4172 0.4691 0.295 Uiso 1 1 calc R U . . .
H4P2 H 0.2654 0.3818 0.4324 0.295 Uiso 1 1 calc R U . . .
H4P3 H 0.2845 0.4468 0.4295 0.295 Uiso 1 1 calc R U . . .
C4Q C 0.1633(8) 0.3986(10) 0.4706(5) 0.273(13) Uani 1 1 d . . . . .
H4Q1 H 0.1809 0.3979 0.4953 0.409 Uiso 1 1 calc R U . . .
H4Q2 H 0.1229 0.4119 0.4724 0.409 Uiso 1 1 calc R U . . .
H4Q3 H 0.1639 0.3604 0.46 0.409 Uiso 1 1 calc R U . . .
C4RA C 0.0589(10) 0.4028(8) 0.1839(9) 0.213(10) Uani 0.8 1 d D U P A 1
C4SA C 0.0581(12) 0.4671(10) 0.1752(8) 0.233(15) Uani 0.8 1 d D U P A 1
H4R1 H 0.0401 0.4733 0.151 0.35 Uiso 0.8 1 calc R U P A 1
H4R2 H 0.0356 0.487 0.1942 0.35 Uiso 0.8 1 calc R U P A 1
H4R3 H 0.0982 0.4815 0.1749 0.35 Uiso 0.8 1 calc R U P A 1
C4TA C -0.0059(9) 0.3831(7) 0.1777(6) 0.200(9) Uani 0.8 1 d D . P A 1
H4S1 H -0.0177 0.3917 0.1523 0.301 Uiso 0.8 1 calc R U P A 1
H4S2 H -0.0089 0.3422 0.182 0.301 Uiso 0.8 1 calc R U P A 1
H4S3 H -0.0316 0.4031 0.195 0.301 Uiso 0.8 1 calc R U P A 1
C4UA C 0.0958(11) 0.3614(12) 0.1600(7) 0.260(12) Uani 0.8 1 d D U P A 1
H4U1 H 0.0822 0.3628 0.1344 0.391 Uiso 0.8 1 calc R U P A 1
H4U2 H 0.1369 0.3726 0.1611 0.391 Uiso 0.8 1 calc R U P A 1
H4U3 H 0.0915 0.3228 0.1696 0.391 Uiso 0.8 1 calc R U P A 1
C4RB C 0.0895(16) 0.4234(19) 0.1710(13) 0.051(13) Uiso 0.2 1 d D . P A 2
C4SB C 0.061(7) 0.473(2) 0.183(2) 0.38(14) Uiso 0.2 1 d D . P A 2
H4S4 H 0.0256 0.4634 0.1966 0.571 Uiso 0.2 1 calc R U P A 2
H4S5 H 0.0874 0.4947 0.1995 0.571 Uiso 0.2 1 calc R U P A 2
H4S6 H 0.0512 0.4969 0.1617 0.571 Uiso 0.2 1 calc R U P A 2
C4TB C 0.1415(18) 0.4338(19) 0.1513(11) 0.078(14) Uiso 0.2 1 d D . P A 2
H4T1 H 0.1629 0.4648 0.1631 0.118 Uiso 0.2 1 calc R U P A 2
H4T2 H 0.1656 0.3996 0.1513 0.118 Uiso 0.2 1 calc R U P A 2
H4T3 H 0.132 0.4443 0.1258 0.118 Uiso 0.2 1 calc R U P A 2
C4UB C 0.051(3) 0.380(3) 0.159(2) 0.13(3) Uiso 0.2 1 d D . P A 2
H4U4 H 0.0175 0.3783 0.1754 0.196 Uiso 0.2 1 calc R U P A 2
H4U5 H 0.0383 0.3885 0.1337 0.196 Uiso 0.2 1 calc R U P A 2
H4U6 H 0.0719 0.3438 0.1592 0.196 Uiso 0.2 1 calc R U P A 2
C4Z C 0.2276(5) 0.3955(4) 0.2793(3) 0.103(3) Uani 1 1 d . . . . .
H4Z1 H 0.2306 0.4092 0.3051 0.123 Uiso 1 1 calc R U . . .
H4Z2 H 0.2475 0.4231 0.263 0.123 Uiso 1 1 calc R U . . .
C5A C 0.2836(6) 0.2539(5) 0.2396(4) 0.097(4) Uani 1 1 d . . . . .
C5B C 0.2542(4) 0.3054(6) 0.2435(3) 0.090(3) Uani 1 1 d . . . . .
H5B H 0.2313 0.319 0.2235 0.108 Uiso 1 1 calc R U . . .
C5C C 0.2575(5) 0.3376(5) 0.2759(5) 0.096(4) Uani 1 1 d . . . . .
C5D C 0.2900(5) 0.3185(5) 0.3057(4) 0.089(3) Uani 1 1 d . . . . .
C5E C 0.3173(4) 0.2630(5) 0.3035(4) 0.081(3) Uani 1 1 d . . . . .
C5F C 0.3132(4) 0.2354(4) 0.2707(5) 0.088(3) Uani 1 1 d . . . . .
H5F H 0.3326 0.2 0.2688 0.106 Uiso 1 1 calc R U . . .
C5H C 0.3509(8) 0.3713(5) 0.3473(5) 0.164(9) Uani 1 1 d . . . . .
H5H1 H 0.38 0.3514 0.3318 0.197 Uiso 1 1 calc R U . . .
H5H2 H 0.3594 0.3615 0.3734 0.197 Uiso 1 1 calc R U . . .
C5I C 0.3604(8) 0.4324(17) 0.3429(5) 0.263(17) Uani 1 1 d . . . . .
C5N C 0.3205(7) 0.5271(5) 0.3349(6) 0.172(7) Uani 1 1 d D . . . .
C5O C 0.3539(9) 0.5548(6) 0.3637(5) 0.278(14) Uani 1 1 d . . . . .
H5O1 H 0.3392 0.543 0.3879 0.417 Uiso 1 1 calc R U . . .
H5O2 H 0.3951 0.5441 0.3614 0.417 Uiso 1 1 calc R U . . .
H5O3 H 0.3501 0.5959 0.3612 0.417 Uiso 1 1 calc R U . . .
C5P C 0.2532(6) 0.5405(6) 0.3363(5) 0.229(9) Uani 1 1 d . . . . .
H5P1 H 0.2334 0.5205 0.3161 0.343 Uiso 0.8 1 calc R U P B 1
H5P2 H 0.2372 0.5279 0.36 0.343 Uiso 0.8 1 calc R U P B 1
H5P3 H 0.2471 0.5814 0.3336 0.343 Uiso 0.8 1 calc R U P B 1
H5P4 H 0.2334 0.5205 0.3161 0.343 Uiso 0.2 1 calc R U P C 2
H5P5 H 0.2372 0.5279 0.36 0.343 Uiso 0.2 1 calc R U P C 2
H5P6 H 0.2471 0.5814 0.3336 0.343 Uiso 0.2 1 calc R U P C 2
C5Q C 0.3409(6) 0.5434(6) 0.2972(4) 0.193(8) Uani 1 1 d . . . . .
H5Q1 H 0.3172 0.5239 0.2786 0.29 Uiso 1 1 calc R U . . .
H5Q2 H 0.3369 0.5845 0.294 0.29 Uiso 1 1 calc R U . . .
H5Q3 H 0.3819 0.5327 0.2942 0.29 Uiso 1 1 calc R U . . .
C5R C 0.2808(6) 0.2226(6) 0.2030(3) 0.115(4) Uani 1 1 d D . . . .
C5S C 0.3098(5) 0.2626(5) 0.1744(3) 0.139(5) Uani 1 1 d . . . . .
H5S1 H 0.2884 0.2985 0.1736 0.209 Uiso 1 1 calc R U . . .
H5S2 H 0.3503 0.2697 0.1817 0.209 Uiso 1 1 calc R U . . .
H5S3 H 0.3089 0.2448 0.1499 0.209 Uiso 1 1 calc R U . . .
C5T C 0.2150(5) 0.2149(5) 0.1908(3) 0.130(4) Uani 1 1 d D . . . .
H5T1 H 0.1955 0.2519 0.1909 0.195 Uiso 1 1 calc R U . . .
H5T2 H 0.2135 0.1988 0.1659 0.195 Uiso 1 1 calc R U . . .
H5T3 H 0.1952 0.1895 0.2081 0.195 Uiso 1 1 calc R U . . .
C5U C 0.3135(6) 0.1692(5) 0.2037(3) 0.165(6) Uani 1 1 d . . . . .
H5U1 H 0.3104 0.1505 0.1796 0.248 Uiso 1 1 calc R U . . .
H5U2 H 0.3546 0.177 0.2091 0.248 Uiso 1 1 calc R U . . .
H5U3 H 0.2973 0.1443 0.2228 0.248 Uiso 1 1 calc R U . . .
C5Z C 0.3524(4) 0.2405(4) 0.3363(3) 0.093(3) Uani 1 1 d . . . . .
H5Z1 H 0.3937 0.2369 0.3288 0.111 Uiso 1 1 calc R U . . .
H5Z2 H 0.3506 0.2686 0.3566 0.111 Uiso 1 1 calc R U . . .
C6B C 0.1668(4) 0.2199(4) 0.3137(3) 0.083(3) Uani 1 1 d . . . . .
H6B1 H 0.1278 0.2274 0.3031 0.1 Uiso 1 1 calc R U . . .
H6B2 H 0.1963 0.2347 0.2962 0.1 Uiso 1 1 calc R U . . .
C6C C 0.1749(4) 0.1572(4) 0.3178(3) 0.083(3) Uani 1 1 d . . . . .
H6C1 H 0.2132 0.1499 0.3296 0.1 Uiso 1 1 calc R U . . .
H6C2 H 0.1443 0.1422 0.3344 0.1 Uiso 1 1 calc R U . . .
C6D C 0.1724(4) 0.1260(4) 0.2819(3) 0.082(3) Uani 1 1 d . . . . .
H6D1 H 0.1354 0.1359 0.2693 0.099 Uiso 1 1 calc R U . . .
H6D2 H 0.2048 0.1395 0.266 0.099 Uiso 1 1 calc R U . . .
C6E C 0.1760(4) 0.0643(4) 0.2847(3) 0.094(3) Uani 1 1 d . . . . .
H6E1 H 0.143 0.0508 0.3 0.113 Uiso 1 1 calc R U . . .
H6E2 H 0.2125 0.0545 0.2979 0.113 Uiso 1 1 calc R U . . .
C6F C 0.1752(4) 0.0326(3) 0.2484(3) 0.099(3) Uani 1 1 d . . . . .
H14A H 0.2097 0.0442 0.2338 0.119 Uiso 1 1 calc R U . . .
H14B H 0.14 0.0443 0.2344 0.119 Uiso 1 1 calc R U . . .
N6A N 0.1724(3) 0.2509(3) 0.3499(2) 0.095(3) Uani 1 1 d . . . . .
H6A1 H 0.1672 0.2886 0.346 0.142 Uiso 1 1 calc R U . . .
H6A2 H 0.1449 0.238 0.3659 0.142 Uiso 1 1 calc R U . . .
H6A3 H 0.2086 0.2448 0.3595 0.142 Uiso 1 1 calc R U . . .
O1G O 0.2738(3) 0.2340(3) 0.3950(2) 0.108(2) Uani 1 1 d . . . . .
O1L O 0.3760(4) 0.2902(4) 0.4181(3) 0.163(4) Uani 1 1 d . U . . .
O1M O 0.3420(5) 0.2948(5) 0.4766(3) 0.217(6) Uani 1 1 d D . . . .
O2G O 0.1311(3) 0.2012(5) 0.4160(2) 0.116(2) Uani 1 1 d . . . . .
O2L O 0.1060(6) 0.2502(8) 0.5117(4) 0.295(9) Uani 1 1 d . . . . .
O3G O 0.0299(3) 0.2892(5) 0.3787(3) 0.181(5) Uani 1 1 d . . . . .
O3L O 0.0338(5) 0.3795(5) 0.4236(3) 0.181(4) Uani 1 1 d . . . . .
O3M O -0.0576(4) 0.3615(4) 0.4423(3) 0.146(3) Uani 1 1 d . . . . .
O4G O 0.1375(3) 0.3612(3) 0.3284(3) 0.108(3) Uani 1 1 d . . . . .
O4L O 0.1788(4) 0.3454(4) 0.3969(3) 0.122(3) Uani 1 1 d . . . . .
O4M O 0.1725(4) 0.4403(4) 0.4090(4) 0.158(4) Uani 1 1 d . . . . .
O5G O 0.2942(3) 0.3489(3) 0.3383(2) 0.098(2) Uani 1 1 d . . . . .
O5L O 0.4133(5) 0.4512(4) 0.3385(3) 0.200(5) Uani 1 1 d . . . . .
O5M O 0.3148(5) 0.4621(3) 0.3396(2) 0.143(3) Uani 1 1 d D . . . .
O2M O 0.1809(7) 0.2149(6) 0.4867(4) 0.241(6) Uani 1 1 d . U . . .



#----------------------------------------------------------------------------#
#                   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 C1B 1.396(15) . ?
C1A C1F 1.407(15) . ?
C1A C1R 1.580(13) . ?
C1B C1C 1.421(15) . ?
C1B H1B 0.95 . ?
C1C C1D 1.417(14) . ?
C1C C1Z 1.536(14) . ?
C1D C1E 1.393(14) . ?
C1D O1G 1.406(12) . ?
C1E C1F 1.379(13) . ?
C1E C5Z 1.493(13) . ?
C1F H1F 0.95 . ?
C1H O1G 1.447(15) . ?
C1H C1I 1.463(19) . ?
C1H H1H1 0.99 . ?
C1H H1H2 0.99 . ?
C1I O1L 1.233(15) . ?
C1I O1M 1.32(2) . ?
C1N O1M 1.528(13) . ?
C1N C1P 1.54(3) . ?
C1N C1Q 1.55(3) . ?
C1N C1O 1.584(19) . ?
C1O H1O1 0.98 . ?
C1O H1O2 0.98 . ?
C1O H1O3 0.98 . ?
C1P H1P1 0.98 . ?
C1P H1P2 0.98 . ?
C1P H1P3 0.98 . ?
C1Q H1Q1 0.98 . ?
C1Q H1Q2 0.98 . ?
C1Q H1Q3 0.98 . ?
C1R C1T 1.489(17) . ?
C1R C1U 1.500(19) . ?
C1R C1S 1.57(2) . ?
C1S H1S1 0.98 . ?
C1S H1S2 0.98 . ?
C1S H1S3 0.98 . ?
C1T H1T1 0.98 . ?
C1T H1T2 0.98 . ?
C1T H1T3 0.98 . ?
C1U H1U1 0.98 . ?
C1U H1U2 0.98 . ?
C1U H1U3 0.98 . ?
C1Z C2E 1.545(16) . ?
C1Z H1Z1 0.99 . ?
C1Z H1Z2 0.99 . ?
C2A C2B 1.379(18) . ?
C2A C2F 1.440(18) . ?
C2A C2P 1.58(2) . ?
C2B C2C 1.361(18) . ?
C2B H2B 0.95 . ?
C2C C2D 1.390(17) . ?
C2C C2Z 1.576(18) . ?
C2D C2E 1.335(16) . ?
C2D O2G 1.388(14) . ?
C2E C2F 1.403(16) . ?
C2F H2F 0.95 . ?
C2H C2I 1.40(2) . ?
C2H O2G 1.453(14) . ?
C2H H2H1 0.99 . ?
C2H H2H2 0.99 . ?
C2I O2M 1.26(2) . ?
C2I O2L 1.26(2) . ?
C2P C2Q 1.52(2) . ?
C2P C2S 1.56(2) . ?
C2P C2R 1.573(15) . ?
C2Q H2Q1 0.98 . ?
C2Q H2Q2 0.98 . ?
C2Q H2Q3 0.98 . ?
C2R H2R1 0.98 . ?
C2R H2R2 0.98 . ?
C2R H2R3 0.98 . ?
C2S H2S1 0.98 . ?
C2S H2S2 0.98 . ?
C2S H2S3 0.98 . ?
C2Z C3C 1.460(19) . ?
C2Z H2Z1 0.99 . ?
C2Z H2Z2 0.99 . ?
C3A C3B 1.339(15) . ?
C3A C3F 1.463(16) . ?
C3A C3R 1.558(16) . ?
C3B C3C 1.375(17) . ?
C3B H3B 0.95 . ?
C3C C3D 1.40(2) . ?
C3D O3G 1.394(16) . ?
C3D C3E 1.401(19) . ?
C3E C3F 1.390(17) . ?
C3E C3Z 1.484(19) . ?
C3F H3F 0.95 . ?
C3H O3G 1.426(13) . ?
C3H C3I 1.433(18) . ?
C3H H3H1 0.99 . ?
C3H H3H2 0.99 . ?
C3I O3L 1.276(15) . ?
C3I O3M 1.295(14) . ?
C3N C3O 1.38(3) . ?
C3N O3M 1.463(16) . ?
C3N C3P 1.54(2) . ?
C3N C3Q 1.54(2) . ?
C3O H3O1 0.98 . ?
C3O H3O2 0.98 . ?
C3O H3O3 0.98 . ?
C3P H3P1 0.98 . ?
C3P H3P2 0.98 . ?
C3P H3P3 0.98 . ?
C3Q H3Q1 0.98 . ?
C3Q H3Q2 0.98 . ?
C3Q H3Q3 0.98 . ?
C3R C3T 1.505(13) . ?
C3R C3U 1.546(13) . ?
C3R C3S 1.561(14) . ?
C3S H3S1 0.98 . ?
C3S H3S2 0.98 . ?
C3S H3S3 0.98 . ?
C3T H3T1 0.98 . ?
C3T H3T2 0.98 . ?
C3T H3T3 0.98 . ?
C3U H3U1 0.98 . ?
C3U H3U2 0.98 . ?
C3U H3U3 0.98 . ?
C3Z C4C 1.48(2) . ?
C3Z H3Z1 0.99 . ?
C3Z H3Z2 0.99 . ?
C4A C4B 1.30(3) . ?
C4A C4F 1.44(3) . ?
C4A C4RA 1.46(4) . ?
C4A C4RB 1.90(6) . ?
C4B C4C 1.41(3) . ?
C4B H4B 0.95 . ?
C4C C4D 1.408(19) . ?
C4D C4E 1.355(17) . ?
C4D O4G 1.418(14) . ?
C4E C4F 1.405(18) . ?
C4E C4Z 1.528(15) . ?
C4F H4F 0.95 . ?
C4H O4G 1.467(14) . ?
C4H C4I 1.56(2) . ?
C4H H4H1 0.99 . ?
C4H H4H2 0.99 . ?
C4I O4L 1.211(18) . ?
C4I O4M 1.285(16) . ?
C4N O4M 1.468(17) . ?
C4N C4Q 1.49(2) . ?
C4N C4O 1.525(19) . ?
C4N C4P 1.569(18) . ?
C4O H4O1 0.98 . ?
C4O H4O2 0.98 . ?
C4O H4O3 0.98 . ?
C4P H4P1 0.98 . ?
C4P H4P2 0.98 . ?
C4P H4P3 0.98 . ?
C4Q H4Q1 0.98 . ?
C4Q H4Q2 0.98 . ?
C4Q H4Q3 0.98 . ?
C4RA C4SA 1.551(17) . ?
C4RA C4UA 1.555(18) . ?
C4RA C4TA 1.572(18) . ?
C4SA H4R1 0.98 . ?
C4SA H4R2 0.98 . ?
C4SA H4R3 0.98 . ?
C4TA H4S1 0.98 . ?
C4TA H4S2 0.98 . ?
C4TA H4S3 0.98 . ?
C4UA H4U1 0.98 . ?
C4UA H4U2 0.98 . ?
C4UA H4U3 0.98 . ?
C4RB C4TB 1.41(4) . ?
C4RB C4UB 1.41(4) . ?
C4RB C4SB 1.42(4) . ?
C4SB H4S4 0.98 . ?
C4SB H4S5 0.98 . ?
C4SB H4S6 0.98 . ?
C4TB H4T1 0.98 . ?
C4TB H4T2 0.98 . ?
C4TB H4T3 0.98 . ?
C4UB H4U4 0.98 . ?
C4UB H4U5 0.98 . ?
C4UB H4U6 0.98 . ?
C4Z C5C 1.533(13) . ?
C4Z H4Z1 0.99 . ?
C4Z H4Z2 0.99 . ?
C5A C5F 1.383(13) . ?
C5A C5B 1.397(13) . ?
C5A C5R 1.520(15) . ?
C5B C5C 1.399(14) . ?
C5B H5B 0.95 . ?
C5C C5D 1.385(14) . ?
C5D O5G 1.387(12) . ?
C5D C5E 1.454(14) . ?
C5E C5F 1.358(13) . ?
C5E C5Z 1.530(13) . ?
C5F H5F 0.95 . ?
C5H O5G 1.442(16) . ?
C5H C5I 1.47(4) . ?
C5H H5H1 0.99 . ?
C5H H5H2 0.99 . ?
C5I O5M 1.26(2) . ?
C5I O5L 1.30(2) . ?
C5N C5O 1.447(19) . ?
C5N C5Q 1.494(19) . ?
C5N O5M 1.551(12) . ?
C5N C5P 1.575(18) . ?
C5O H5O1 0.98 . ?
C5O H5O2 0.98 . ?
C5O H5O3 0.98 . ?
C5P H5P1 0.98 . ?
C5P H5P2 0.98 . ?
C5P H5P3 0.98 . ?
C5P H5P4 0.98 . ?
C5P H5P5 0.98 . ?
C5P H5P6 0.98 . ?
C5Q H5Q1 0.98 . ?
C5Q H5Q2 0.98 . ?
C5Q H5Q3 0.98 . ?
C5R C5U 1.467(14) . ?
C5R C5S 1.550(14) . ?
C5R C5T 1.581(12) . ?
C5S H5S1 0.98 . ?
C5S H5S2 0.98 . ?
C5S H5S3 0.98 . ?
C5T H5T1 0.98 . ?
C5T H5T2 0.98 . ?
C5T H5T3 0.98 . ?
C5U H5U1 0.98 . ?
C5U H5U2 0.98 . ?
C5U H5U3 0.98 . ?
C5Z H5Z1 0.99 . ?
C5Z H5Z2 0.99 . ?
C6B C6C 1.501(11) . ?
C6B N6A 1.504(10) . ?
C6B H6B1 0.99 . ?
C6B H6B2 0.99 . ?
C6C C6D 1.493(11) . ?
C6C H6C1 0.99 . ?
C6C H6C2 0.99 . ?
C6D C6E 1.464(11) . ?
C6D H6D1 0.99 . ?
C6D H6D2 0.99 . ?
C6E C6F 1.512(12) . ?
C6E H6E1 0.99 . ?
C6E H6E2 0.99 . ?
C6F C6F 1.546(16) 3 ?
C6F H14A 0.99 . ?
C6F H14B 0.99 . ?
N6A H6A1 0.91 . ?
N6A H6A2 0.91 . ?
N6A H6A3 0.91 . ?

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
C1B C1A C1F 119.9(11) . . ?
C1B C1A C1R 119.4(16) . . ?
C1F C1A C1R 120.7(15) . . ?
C1A C1B C1C 120.9(12) . . ?
C1A C1B H1B 119.6 . . ?
C1C C1B H1B 119.5 . . ?
C1D C1C C1B 116.7(12) . . ?
C1D C1C C1Z 125.9(13) . . ?
C1B C1C C1Z 117.4(14) . . ?
C1E C1D O1G 117.0(12) . . ?
C1E C1D C1C 122.5(12) . . ?
O1G C1D C1C 120.2(14) . . ?
C1F C1E C1D 119.2(11) . . ?
C1F C1E C5Z 120.4(13) . . ?
C1D C1E C5Z 120.4(11) . . ?
C1E C1F C1A 120.6(11) . . ?
C1E C1F H1F 119.7 . . ?
C1A C1F H1F 119.7 . . ?
O1G C1H C1I 117.7(15) . . ?
O1G C1H H1H1 107.9 . . ?
C1I C1H H1H1 107.9 . . ?
O1G C1H H1H2 107.9 . . ?
C1I C1H H1H2 107.9 . . ?
H1H1 C1H H1H2 107.2 . . ?
O1L C1I O1M 124.3(18) . . ?
O1L C1I C1H 122(2) . . ?
O1M C1I C1H 113.3(15) . . ?
O1M C1N C1P 101.2(17) . . ?
O1M C1N C1Q 106.9(19) . . ?
C1P C1N C1Q 106(2) . . ?
O1M C1N C1O 115.0(18) . . ?
C1P C1N C1O 123(2) . . ?
C1Q C1N C1O 104.2(19) . . ?
C1N C1O H1O1 109.5 . . ?
C1N C1O H1O2 109.5 . . ?
H1O1 C1O H1O2 109.5 . . ?
C1N C1O H1O3 109.5 . . ?
H1O1 C1O H1O3 109.5 . . ?
H1O2 C1O H1O3 109.5 . . ?
C1N C1P H1P1 109.5 . . ?
C1N C1P H1P2 109.5 . . ?
H1P1 C1P H1P2 109.5 . . ?
C1N C1P H1P3 109.5 . . ?
H1P1 C1P H1P3 109.5 . . ?
H1P2 C1P H1P3 109.5 . . ?
C1N C1Q H1Q1 109.5 . . ?
C1N C1Q H1Q2 109.5 . . ?
H1Q1 C1Q H1Q2 109.5 . . ?
C1N C1Q H1Q3 109.5 . . ?
H1Q1 C1Q H1Q3 109.5 . . ?
H1Q2 C1Q H1Q3 109.5 . . ?
C1T C1R C1U 108.0(16) . . ?
C1T C1R C1S 109.6(14) . . ?
C1U C1R C1S 109.5(17) . . ?
C1T C1R C1A 106.1(13) . . ?
C1U C1R C1A 112.0(12) . . ?
C1S C1R C1A 111.7(13) . . ?
C1R C1S H1S1 109.4 . . ?
C1R C1S H1S2 109.5 . . ?
H1S1 C1S H1S2 109.5 . . ?
C1R C1S H1S3 109.5 . . ?
H1S1 C1S H1S3 109.5 . . ?
H1S2 C1S H1S3 109.5 . . ?
C1R C1T H1T1 109.4 . . ?
C1R C1T H1T2 109.5 . . ?
H1T1 C1T H1T2 109.5 . . ?
C1R C1T H1T3 109.5 . . ?
H1T1 C1T H1T3 109.5 . . ?
H1T2 C1T H1T3 109.5 . . ?
C1R C1U H1U1 109.5 . . ?
C1R C1U H1U2 109.5 . . ?
H1U1 C1U H1U2 109.5 . . ?
C1R C1U H1U3 109.4 . . ?
H1U1 C1U H1U3 109.5 . . ?
H1U2 C1U H1U3 109.5 . . ?
C1C C1Z C2E 113.5(10) . . ?
C1C C1Z H1Z1 108.9 . . ?
C2E C1Z H1Z1 108.9 . . ?
C1C C1Z H1Z2 108.9 . . ?
C2E C1Z H1Z2 108.9 . . ?
H1Z1 C1Z H1Z2 107.7 . . ?
C2B C2A C2F 115.1(16) . . ?
C2B C2A C2P 122(2) . . ?
C2F C2A C2P 123(2) . . ?
C2C C2B C2A 124.7(16) . . ?
C2C C2B H2B 117.6 . . ?
C2A C2B H2B 117.6 . . ?
C2B C2C C2D 117.4(16) . . ?
C2B C2C C2Z 121.1(16) . . ?
C2D C2C C2Z 121.0(18) . . ?
C2E C2D C2C 122.9(15) . . ?
C2E C2D O2G 115.0(15) . . ?
C2C C2D O2G 121.8(19) . . ?
C2D C2E C2F 119.0(14) . . ?
C2D C2E C1Z 127.7(15) . . ?
C2F C2E C1Z 113.2(17) . . ?
C2E C2F C2A 120.8(14) . . ?
C2E C2F H2F 119.6 . . ?
C2A C2F H2F 119.6 . . ?
C2I C2H O2G 122.6(16) . . ?
C2I C2H H2H1 106.7 . . ?
O2G C2H H2H1 106.7 . . ?
C2I C2H H2H2 106.7 . . ?
O2G C2H H2H2 106.7 . . ?
H2H1 C2H H2H2 106.6 . . ?
O2M C2I O2L 114(3) . . ?
O2M C2I C2H 120(2) . . ?
O2L C2I C2H 126(2) . . ?
C2Q C2P C2S 122.9(18) . . ?
C2Q C2P C2R 108.4(16) . . ?
C2S C2P C2R 100.0(16) . . ?
C2Q C2P C2A 114.0(17) . . ?
C2S C2P C2A 103.5(15) . . ?
C2R C2P C2A 106.2(15) . . ?
C2P C2Q H2Q1 109.5 . . ?
C2P C2Q H2Q2 109.4 . . ?
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 109.4 . . ?
H2R1 C2R H2R3 109.5 . . ?
H2R2 C2R H2R3 109.5 . . ?
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 . . ?
C3C C2Z C2C 117.8(12) . . ?
C3C C2Z H2Z1 107.9 . . ?
C2C C2Z H2Z1 107.9 . . ?
C3C C2Z H2Z2 107.9 . . ?
C2C C2Z H2Z2 107.9 . . ?
H2Z1 C2Z H2Z2 107.2 . . ?
C3B C3A C3F 117.5(13) . . ?
C3B C3A C3R 127.1(15) . . ?
C3F C3A C3R 115.3(15) . . ?
C3A C3B C3C 122.5(15) . . ?
C3A C3B H3B 118.8 . . ?
C3C C3B H3B 118.8 . . ?
C3B C3C C3D 120.8(16) . . ?
C3B C3C C2Z 119(2) . . ?
C3D C3C C2Z 119.8(19) . . ?
O3G C3D C3C 119(2) . . ?
O3G C3D C3E 121(2) . . ?
C3C C3D C3E 119.8(18) . . ?
C3F C3E C3D 118.4(18) . . ?
C3F C3E C3Z 123(2) . . ?
C3D C3E C3Z 119(2) . . ?
C3E C3F C3A 121.0(15) . . ?
C3E C3F H3F 119.5 . . ?
C3A C3F H3F 119.5 . . ?
O3G C3H C3I 109.7(10) . . ?
O3G C3H H3H1 109.7 . . ?
C3I C3H H3H1 109.7 . . ?
O3G C3H H3H2 109.7 . . ?
C3I C3H H3H2 109.7 . . ?
H3H1 C3H H3H2 108.2 . . ?
O3L C3I O3M 121.1(17) . . ?
O3L C3I C3H 124.4(13) . . ?
O3M C3I C3H 114.4(14) . . ?
C3O C3N O3M 111(2) . . ?
C3O C3N C3P 112.6(18) . . ?
O3M C3N C3P 100.7(15) . . ?
C3O C3N C3Q 113(2) . . ?
O3M C3N C3Q 109.6(14) . . ?
C3P C3N C3Q 109(2) . . ?
C3N C3O H3O1 109.5 . . ?
C3N C3O H3O2 109.5 . . ?
H3O1 C3O H3O2 109.5 . . ?
C3N C3O H3O3 109.5 . . ?
H3O1 C3O H3O3 109.5 . . ?
H3O2 C3O H3O3 109.5 . . ?
C3N C3P H3P1 109.5 . . ?
C3N C3P H3P2 109.5 . . ?
H3P1 C3P H3P2 109.5 . . ?
C3N C3P H3P3 109.5 . . ?
H3P1 C3P H3P3 109.5 . . ?
H3P2 C3P H3P3 109.5 . . ?
C3N C3Q H3Q1 109.5 . . ?
C3N C3Q H3Q2 109.5 . . ?
H3Q1 C3Q H3Q2 109.5 . . ?
C3N C3Q H3Q3 109.5 . . ?
H3Q1 C3Q H3Q3 109.5 . . ?
H3Q2 C3Q H3Q3 109.5 . . ?
C3T C3R C3U 111.6(10) . . ?
C3T C3R C3A 108.7(11) . . ?
C3U C3R C3A 107.3(9) . . ?
C3T C3R C3S 108.9(9) . . ?
C3U C3R C3S 109.2(10) . . ?
C3A C3R C3S 111.2(10) . . ?
C3R C3S H3S1 109.5 . . ?
C3R C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
C3R C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
C3R C3T H3T1 109.5 . . ?
C3R C3T H3T2 109.5 . . ?
H3T1 C3T H3T2 109.5 . . ?
C3R C3T H3T3 109.5 . . ?
H3T1 C3T H3T3 109.5 . . ?
H3T2 C3T H3T3 109.5 . . ?
C3R C3U H3U1 109.5 . . ?
C3R C3U H3U2 109.5 . . ?
H3U1 C3U H3U2 109.5 . . ?
C3R C3U H3U3 109.5 . . ?
H3U1 C3U H3U3 109.5 . . ?
H3U2 C3U H3U3 109.5 . . ?
C3E C3Z C4C 114.4(13) . . ?
C3E C3Z H3Z1 108.7 . . ?
C4C C3Z H3Z1 108.7 . . ?
C3E C3Z H3Z2 108.7 . . ?
C4C C3Z H3Z2 108.7 . . ?
H3Z1 C3Z H3Z2 107.6 . . ?
C4B C4A C4F 118(3) . . ?
C4B C4A C4RA 112(3) . . ?
C4F C4A C4RA 130(3) . . ?
C4B C4A C4RB 140(3) . . ?
C4F C4A C4RB 101(2) . . ?
C4A C4B C4C 124(3) . . ?
C4A C4B H4B 117.9 . . ?
C4C C4B H4B 117.9 . . ?
C4B C4C C4D 115(2) . . ?
C4B C4C C3Z 125(2) . . ?
C4D C4C C3Z 119(2) . . ?
C4E C4D C4C 125.1(17) . . ?
C4E C4D O4G 116.7(17) . . ?
C4C C4D O4G 118(2) . . ?
C4D C4E C4F 115.2(15) . . ?
C4D C4E C4Z 123.8(16) . . ?
C4F C4E C4Z 121.0(17) . . ?
C4E C4F C4A 122.1(19) . . ?
C4E C4F H4F 118.9 . . ?
C4A C4F H4F 118.9 . . ?
O4G C4H C4I 109.4(13) . . ?
O4G C4H H4H1 109.8 . . ?
C4I C4H H4H1 109.8 . . ?
O4G C4H H4H2 109.8 . . ?
C4I C4H H4H2 109.8 . . ?
H4H1 C4H H4H2 108.3 . . ?
O4L C4I O4M 133(2) . . ?
O4L C4I C4H 119.8(15) . . ?
O4M C4I C4H 107.1(18) . . ?
O4M C4N C4Q 111.8(15) . . ?
O4M C4N C4O 102.1(16) . . ?
C4Q C4N C4O 113.1(17) . . ?
O4M C4N C4P 109.3(14) . . ?
C4Q C4N C4P 111.0(18) . . ?
C4O C4N C4P 109.1(14) . . ?
C4N C4O H4O1 109.5 . . ?
C4N C4O H4O2 109.5 . . ?
H4O1 C4O H4O2 109.5 . . ?
C4N C4O H4O3 109.5 . . ?
H4O1 C4O H4O3 109.5 . . ?
H4O2 C4O H4O3 109.5 . . ?
C4N C4P H4P1 109.5 . . ?
C4N C4P H4P2 109.5 . . ?
H4P1 C4P H4P2 109.5 . . ?
C4N C4P H4P3 109.5 . . ?
H4P1 C4P H4P3 109.5 . . ?
H4P2 C4P H4P3 109.5 . . ?
C4N C4Q H4Q1 109.5 . . ?
C4N C4Q H4Q2 109.5 . . ?
H4Q1 C4Q H4Q2 109.5 . . ?
C4N C4Q H4Q3 109.5 . . ?
H4Q1 C4Q H4Q3 109.5 . . ?
H4Q2 C4Q H4Q3 109.5 . . ?
C4A C4RA C4SA 109(2) . . ?
C4A C4RA C4UA 100(2) . . ?
C4SA C4RA C4UA 121(3) . . ?
C4A C4RA C4TA 119(2) . . ?
C4SA C4RA C4TA 104.5(19) . . ?
C4UA C4RA C4TA 104(2) . . ?
C4RA C4SA H4R1 109.5 . . ?
C4RA C4SA H4R2 109.4 . . ?
H4R1 C4SA H4R2 109.5 . . ?
C4RA C4SA H4R3 109.5 . . ?
H4R1 C4SA H4R3 109.5 . . ?
H4R2 C4SA H4R3 109.5 . . ?
C4RA C4TA H4S1 109.5 . . ?
C4RA C4TA H4S2 109.5 . . ?
H4S1 C4TA H4S2 109.5 . . ?
C4RA C4TA H4S3 109.5 . . ?
H4S1 C4TA H4S3 109.5 . . ?
H4S2 C4TA H4S3 109.5 . . ?
C4RA C4UA H4U1 109.5 . . ?
C4RA C4UA H4U2 109.5 . . ?
H4U1 C4UA H4U2 109.5 . . ?
C4RA C4UA H4U3 109.4 . . ?
H4U1 C4UA H4U3 109.5 . . ?
H4U2 C4UA H4U3 109.5 . . ?
C4TB C4RB C4UB 119(5) . . ?
C4TB C4RB C4SB 113(7) . . ?
C4UB C4RB C4SB 115(5) . . ?
C4TB C4RB C4A 125(3) . . ?
C4UB C4RB C4A 90(4) . . ?
C4SB C4RB C4A 90(3) . . ?
C4RB C4SB H4S4 109.6 . . ?
C4RB C4SB H4S5 109.4 . . ?
H4S4 C4SB H4S5 109.5 . . ?
C4RB C4SB H4S6 109.4 . . ?
H4S4 C4SB H4S6 109.5 . . ?
H4S5 C4SB H4S6 109.5 . . ?
C4RB C4TB H4T1 109.5 . . ?
C4RB C4TB H4T2 109.5 . . ?
H4T1 C4TB H4T2 109.5 . . ?
C4RB C4TB H4T3 109.4 . . ?
H4T1 C4TB H4T3 109.5 . . ?
H4T2 C4TB H4T3 109.5 . . ?
C4RB C4UB H4U4 109.5 . . ?
C4RB C4UB H4U5 109.5 . . ?
H4U4 C4UB H4U5 109.5 . . ?
C4RB C4UB H4U6 109.4 . . ?
H4U4 C4UB H4U6 109.5 . . ?
H4U5 C4UB H4U6 109.5 . . ?
C4E C4Z C5C 110.1(9) . . ?
C4E C4Z H4Z1 109.6 . . ?
C5C C4Z H4Z1 109.6 . . ?
C4E C4Z H4Z2 109.6 . . ?
C5C C4Z H4Z2 109.6 . . ?
H4Z1 C4Z H4Z2 108.1 . . ?
C5F C5A C5B 115.6(11) . . ?
C5F C5A C5R 125.1(13) . . ?
C5B C5A C5R 119.4(14) . . ?
C5A C5B C5C 122.0(11) . . ?
C5A C5B H5B 119 . . ?
C5C C5B H5B 119 . . ?
C5D C5C C5B 120.2(11) . . ?
C5D C5C C4Z 118.0(13) . . ?
C5B C5C C4Z 121.8(14) . . ?
O5G C5D C5C 122.0(13) . . ?
O5G C5D C5E 118.9(14) . . ?
C5C C5D C5E 118.9(11) . . ?
C5F C5E C5D 116.7(11) . . ?
C5F C5E C5Z 123.3(12) . . ?
C5D C5E C5Z 119.9(13) . . ?
C5E C5F C5A 126.3(11) . . ?
C5E C5F H5F 116.8 . . ?
C5A C5F H5F 116.8 . . ?
O5G C5H C5I 118.1(15) . . ?
O5G C5H H5H1 107.8 . . ?
C5I C5H H5H1 107.8 . . ?
O5G C5H H5H2 107.8 . . ?
C5I C5H H5H2 107.8 . . ?
H5H1 C5H H5H2 107.1 . . ?
O5M C5I O5L 125(3) . . ?
O5M C5I C5H 116(2) . . ?
O5L C5I C5H 119(2) . . ?
C5O C5N C5Q 112.1(15) . . ?
C5O C5N O5M 114.3(14) . . ?
C5Q C5N O5M 112.5(14) . . ?
C5O C5N C5P 113.9(16) . . ?
C5Q C5N C5P 106.5(15) . . ?
O5M C5N C5P 96.5(12) . . ?
C5N C5O H5O1 109.5 . . ?
C5N C5O H5O2 109.5 . . ?
H5O1 C5O H5O2 109.5 . . ?
C5N C5O H5O3 109.5 . . ?
H5O1 C5O H5O3 109.5 . . ?
H5O2 C5O H5O3 109.5 . . ?
C5N C5P H5P1 109.5 . . ?
C5N C5P H5P2 109.5 . . ?
H5P1 C5P H5P2 109.5 . . ?
C5N C5P H5P3 109.5 . . ?
H5P1 C5P H5P3 109.5 . . ?
H5P2 C5P H5P3 109.5 . . ?
C5N C5P H5P4 109.5 . . ?
C5N C5P H5P5 109.5 . . ?
H5P4 C5P H5P5 109.5 . . ?
C5N C5P H5P6 109.5 . . ?
H5P4 C5P H5P6 109.5 . . ?
H5P5 C5P H5P6 109.5 . . ?
C5N C5Q H5Q1 109.5 . . ?
C5N C5Q H5Q2 109.5 . . ?
H5Q1 C5Q H5Q2 109.5 . . ?
C5N C5Q H5Q3 109.5 . . ?
H5Q1 C5Q H5Q3 109.5 . . ?
H5Q2 C5Q H5Q3 109.5 . . ?
C5U C5R C5A 112.5(11) . . ?
C5U C5R C5S 108.4(11) . . ?
C5A C5R C5S 105.4(10) . . ?
C5U C5R C5T 113.2(11) . . ?
C5A C5R C5T 109.8(10) . . ?
C5S C5R C5T 107.0(10) . . ?
C5R C5S H5S1 109.5 . . ?
C5R C5S H5S2 109.5 . . ?
H5S1 C5S H5S2 109.5 . . ?
C5R C5S H5S3 109.5 . . ?
H5S1 C5S H5S3 109.5 . . ?
H5S2 C5S H5S3 109.5 . . ?
C5R C5T H5T1 109.5 . . ?
C5R C5T H5T2 109.5 . . ?
H5T1 C5T H5T2 109.5 . . ?
C5R C5T H5T3 109.5 . . ?
H5T1 C5T H5T3 109.5 . . ?
H5T2 C5T H5T3 109.5 . . ?
C5R C5U H5U1 109.5 . . ?
C5R C5U H5U2 109.5 . . ?
H5U1 C5U H5U2 109.5 . . ?
C5R C5U H5U3 109.5 . . ?
H5U1 C5U H5U3 109.5 . . ?
H5U2 C5U H5U3 109.5 . . ?
C1E C5Z C5E 114.7(8) . . ?
C1E C5Z H5Z1 108.6 . . ?
C5E C5Z H5Z1 108.6 . . ?
C1E C5Z H5Z2 108.6 . . ?
C5E C5Z H5Z2 108.6 . . ?
H5Z1 C5Z H5Z2 107.6 . . ?
C6C C6B N6A 112.6(8) . . ?
C6C C6B H6B1 109.1 . . ?
N6A C6B H6B1 109.1 . . ?
C6C C6B H6B2 109.1 . . ?
N6A C6B H6B2 109.1 . . ?
H6B1 C6B H6B2 107.8 . . ?
C6D C6C C6B 113.4(8) . . ?
C6D C6C H6C1 108.9 . . ?
C6B C6C H6C1 108.9 . . ?
C6D C6C H6C2 108.9 . . ?
C6B C6C H6C2 108.9 . . ?
H6C1 C6C H6C2 107.7 . . ?
C6E C6D C6C 115.3(9) . . ?
C6E C6D H6D1 108.5 . . ?
C6C C6D H6D1 108.4 . . ?
C6E C6D H6D2 108.5 . . ?
C6C C6D H6D2 108.5 . . ?
H6D1 C6D H6D2 107.5 . . ?
C6D C6E C6F 115.5(9) . . ?
C6D C6E H6E1 108.4 . . ?
C6F C6E H6E1 108.4 . . ?
C6D C6E H6E2 108.4 . . ?
C6F C6E H6E2 108.4 . . ?
H6E1 C6E H6E2 107.5 . . ?
C6E C6F C6F 115.3(12) . 3 ?
C6E C6F H14A 108.4 . . ?
C6F C6F H14A 108.4 3 . ?
C6E C6F H14B 108.5 . . ?
C6F C6F H14B 108.4 3 . ?
H14A C6F H14B 107.5 . . ?
C6B N6A H6A1 109.5 . . ?
C6B N6A H6A2 109.5 . . ?
H6A1 N6A H6A2 109.5 . . ?
C6B N6A H6A3 109.5 . . ?
H6A1 N6A H6A3 109.5 . . ?
H6A2 N6A H6A3 109.5 . . ?
C1D O1G C1H 116.1(9) . . ?
C1I O1M C1N 122.8(15) . . ?
C2D O2G C2H 119.7(10) . . ?
C3D O3G C3H 111.9(9) . . ?
C3I O3M C3N 128.1(14) . . ?
C4D O4G C4H 114.1(10) . . ?
C4I O4M C4N 118.9(15) . . ?
C5D O5G C5H 116.4(10) . . ?
C5I O5M C5N 119(2) . . ?

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
C1H H1H2 O2M 0.99 2.55 3.18(2) 121.7 .
C1O H1O2 O1L 0.98 2.39 2.98(2) 118.1 .
C1Q H1Q3 O1L 0.98 2.45 3.06(2) 119.8 .
C3H H3H1 O1L 0.99 2.44 3.391(17) 160.7 8_565
C3O H3O2 O3L 0.98 2.43 3.05(2) 120.4 .
C4Q H4Q3 O4L 0.98 2.34 2.97(2) 121.6 .
C5H H5H2 O1L 0.99 2.37 3.251(19) 148.2 .
C5Q H5Q3 O5L 0.98 2.61 3.122(19) 112.9 .
N6A H6A2 O2G 0.91 2.04 2.830(11) 145 .
N6A H6A1 O4G 0.91 1.95 2.833(11) 162.9 .
N6A H6A1 O4L 0.91 2.29 2.809(12) 115.9 .
N6A H6A3 O1G 0.91 1.99 2.868(10) 162.2 .



loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.011 -0.006 0.000 2238 872 ' '
2 -0.022 0.804 0.500 2238 874 ' '
3 0.121 0.275 0.242 8 1 ' '
4 0.121 0.725 0.258 8 1 ' '
5 0.379 0.225 0.742 8 1 ' '
6 0.379 0.775 0.758 8 1 ' '
7 0.621 0.225 0.242 8 1 ' '
8 0.621 0.775 0.258 8 1 ' '
9 0.879 0.275 0.742 8 1 ' '
10 0.879 0.725 0.758 8 0 ' '

_platon_squeeze_details          
;
The crystal structure of the capsular complex showed
two disordered orientations for one tert-butyl group at the upper rim, that
were refined at 0.8/0.2 of partial occupancy.
The cell contained severely disordered solvent molecules with partial 
occupancy, that were not modelled but taken into account using the 
SQUEEZE/PLATON procedure. The residual electron density of 1753 electrons/cell
found in the inner space of the crystal structure (corresponding to about 
23% of the cell volume) was attributed to 35 trifluoroethanol (TFE) solvent 
molecules. Thus the 8.8  TFE molecules reported in the formula unit have 
been removed. A refinement using reflections modified by the SQUEEZE procedure 
gave good results and the R-factor was reduced from 26.2 to 17.7%. 

;


####################################################################### 
# 
# 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_TBU4_C12
_audit_block_doi                 10.5517/cc13w4w0
_database_code_depnum_ccdc_archive 'CCDC 1038992'
_audit_update_record             
;
2015-07-26 deposited with the CCDC.
2015-09-29 downloaded from the CCDC.
;

_audit_creation_date             2015-07-26T20:31:26-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

#----------------------------------------------------------------------------#
#                   CHEMICAL INFORMATION                                     #
#----------------------------------------------------------------------------#
_chemical_formula_moiety         
'C81 H109 O15, 0.5(C12 H30 N2), 2.75(C2 H3 F3 O)'
_chemical_formula_sum            'C92.50 H134.25 F8.25 N O17.75'
_chemical_formula_weight         1701

#----------------------------------------------------------------------------#
#                   UNIT CELL INFORMATION                                    #
#----------------------------------------------------------------------------#
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/a'
_space_group_name_Hall           '-P 2yab'

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

_cell_length_a                   22.590(10)
_cell_length_b                   16.930(10)
_cell_length_c                   25.77(2)
_cell_angle_alpha                90
_cell_angle_beta                 92.54(4)
_cell_angle_gamma                90
_cell_volume                     9846(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    446(2)
_cell_measurement_reflns_used    13054
_cell_measurement_theta_min      7.286
_cell_measurement_theta_max      29.954
#----------------------------------------------------------------------------#
#                   CRYSTAL INFORMATION                                      #
#----------------------------------------------------------------------------#

_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_F_000             3650
_exptl_crystal_colour            colorless
_exptl_crystal_description       spear-shaped

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

_exptl_absorpt_coefficient_mu    0.148
_exptl_absorpt_correction_type   none
_shelx_estimated_absorpt_T_min   0.967
_shelx_estimated_absorpt_T_max   0.984

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

_diffrn_ambient_temperature      446(2)
_diffrn_radiation_wavelength     0.8856
_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     0.0462
_diffrn_reflns_number            12638
_diffrn_reflns_theta_min         7.286
_diffrn_reflns_theta_max         29.954
_diffrn_reflns_theta_full        29.954
_diffrn_measured_fraction_theta_full 0.856
_diffrn_measured_fraction_theta_max 0.856
_diffrn_reflns_Laue_measured_fraction_full 0.856
_diffrn_reflns_Laue_measured_fraction_max 0.856
_diffrn_reflns_point_group_measured_fraction_full 0.856
_diffrn_reflns_point_group_measured_fraction_max 0.856
_reflns_Friedel_coverage         0
_reflns_number_total             12638
_reflns_number_gt                8222
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'Elettra XRD1 Data Collection SW'
_computing_structure_solution    'SIR2008 (Burla et al., 2007)'
_computing_molecular_graphics    Pymol
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'

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

_atom_sites_solution_hydrogens   geom

#----------------------------------------------------------------------------#
#                   REFINEMENT INFORMATION                                   #
#----------------------------------------------------------------------------#
_refine_special_details          
;
 In the asymmetric unit there are one molecule of calixarene, half molecule 
of the dodecyldiammonium guest and four molecule of trifluoroethanol solvent
having partial occupancy of 0.8, 0.75, 0.6, 0.6, respectively.
The structure of the calixarene shows two orientations for a 
t-butyl fragment on one substituting chain at the lower rim. The two positions 
were refined at 0.65/0.35 of partial occupancy. On the same substituting chain 
one carbonylic oxygen atom is also disordered over two positions refined at 
0.65/0.35 of partial occupancy. All the atom with the occupancy lower than 0.6 
were isotropically 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)+(0.1959P)²+10.3603P] 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       0.047(3)
_refine_ls_number_reflns         12638
_refine_ls_number_parameters     1170
_refine_ls_number_restraints     74
_refine_ls_R_factor_all          0.1462
_refine_ls_R_factor_gt           0.1187
_refine_ls_wR_factor_ref         0.3476
_refine_ls_wR_factor_gt          0.3095
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.036
_refine_ls_shift/su_mean         0.005
_refine_diff_density_max         0.64
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.091

#----------------------------------------------------------------------------#
#                   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 0.0056 0.0027 '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'
N N 0.0104 0.0054 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0176 0.0099 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0276 0.0166 '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 0.6581(2) 0.3812(3) 0.1890(3) 0.0736(16) Uani 1 1 d . . . . .
C1B C 0.6713(2) 0.3077(3) 0.1679(3) 0.0708(15) Uani 1 1 d . . . . .
H1B H 0.6804 0.3054 0.1331 0.085 Uiso 1 1 calc R U . . .
C1C C 0.6713(2) 0.2377(3) 0.1964(2) 0.0671(14) Uani 1 1 d . . . . .
C1D C 0.6567(2) 0.2415(3) 0.2481(3) 0.0734(16) Uani 1 1 d . . . . .
C1E C 0.6393(2) 0.3122(4) 0.2708(3) 0.0748(16) Uani 1 1 d . . . . .
C1F C 0.6428(2) 0.3814(3) 0.2410(3) 0.0788(17) Uani 1 1 d . . . . .
H1F H 0.6344 0.4294 0.2565 0.095 Uiso 1 1 calc R U . . .
C1H C 0.7117(3) 0.1607(4) 0.3084(4) 0.104(2) Uani 1 1 d . . . . .
H1H1 H 0.7054 0.1767 0.3439 0.124 Uiso 1 1 calc R U . . .
H1H2 H 0.7423 0.1943 0.295 0.124 Uiso 1 1 calc R U . . .
C1I C 0.7320(3) 0.0771(5) 0.3080(3) 0.0912(19) Uani 1 1 d . . . . .
C1N C 0.6632(2) 0.4590(3) 0.1599(3) 0.0813(17) Uani 1 1 d . . . . .
C1O C 0.6779(3) 0.4469(4) 0.1032(3) 0.093(2) Uani 1 1 d . . . . .
H1O1 H 0.7175 0.4266 0.1015 0.14 Uiso 1 1 calc R U . . .
H1O2 H 0.6751 0.4964 0.0851 0.14 Uiso 1 1 calc R U . . .
H1O3 H 0.6505 0.4099 0.0872 0.14 Uiso 1 1 calc R U . . .
C1P C 0.6060(3) 0.5071(3) 0.1624(3) 0.0841(17) Uani 1 1 d . . . . .
H1P1 H 0.6109 0.5569 0.1454 0.126 Uiso 1 1 calc R U . . .
H1P2 H 0.5973 0.5159 0.1981 0.126 Uiso 1 1 calc R U . . .
H1P3 H 0.574 0.4785 0.1454 0.126 Uiso 1 1 calc R U . . .
C1Q C 0.7141(3) 0.5078(4) 0.1858(3) 0.096(2) Uani 1 1 d . . . . .
H1Q1 H 0.7508 0.48 0.1828 0.144 Uiso 1 1 calc R U . . .
H1Q2 H 0.7066 0.5154 0.2219 0.144 Uiso 1 1 calc R U . . .
H1Q3 H 0.7164 0.5582 0.169 0.144 Uiso 1 1 calc R U . . .
C1Z C 0.6220(3) 0.3154(4) 0.3270(3) 0.0845(17) Uani 1 1 d . . . . .
H1Z1 H 0.6535 0.341 0.3475 0.101 Uiso 1 1 calc R U . . .
H1Z2 H 0.6183 0.2618 0.3398 0.101 Uiso 1 1 calc R U . . .
C2A C 0.5119(3) 0.4835(4) 0.3492(3) 0.0810(16) Uani 1 1 d . . . . .
C2B C 0.5640(3) 0.4398(4) 0.3446(2) 0.0792(16) Uani 1 1 d . . . . .
H2B H 0.6002 0.4658 0.3483 0.095 Uiso 1 1 calc R U . . .
C2C C 0.5638(2) 0.3594(4) 0.3349(2) 0.0753(15) Uani 1 1 d . . . . .
C2D C 0.5095(3) 0.3204(3) 0.3311(2) 0.0716(15) Uani 1 1 d . . . . .
C2E C 0.4561(3) 0.3615(4) 0.3344(2) 0.0744(15) Uani 1 1 d . . . . .
C2F C 0.4596(3) 0.4432(4) 0.3443(2) 0.0765(15) Uani 1 1 d . . . . .
H2F H 0.4245 0.4711 0.3478 0.092 Uiso 1 1 calc R U . . .
C2H C 0.4889(4) 0.1850(4) 0.3593(3) 0.103(2) Uani 1 1 d . U . . .
H2H1 H 0.4461 0.1902 0.3597 0.123 Uiso 0.65 1 calc R U P A 1
H2H2 H 0.4972 0.132 0.3473 0.123 Uiso 0.65 1 calc R U P A 1
H2H3 H 0.4461 0.1902 0.3597 0.123 Uiso 0.35 1 calc R U P B 2
H2H4 H 0.4972 0.132 0.3473 0.123 Uiso 0.35 1 calc R U P B 2
C2I C 0.5114(5) 0.1909(6) 0.4110(4) 0.126(2) Uani 1 1 d D U . . .
C2N C 0.5851(5) 0.2458(7) 0.4737(4) 0.145(4) Uani 1 1 d D . . . .
C2O C 0.6523(9) 0.246(2) 0.4653(13) 0.263(14) Uiso 0.65 1 d D . P C 1
H2O1 H 0.6734 0.2571 0.4976 0.395 Uiso 0.65 1 calc R U P C 1
H2O2 H 0.664 0.1954 0.4526 0.395 Uiso 0.65 1 calc R U P C 1
H2O3 H 0.6612 0.2861 0.4403 0.395 Uiso 0.65 1 calc R U P C 1
C2P C 0.5610(13) 0.2029(16) 0.5214(8) 0.202(9) Uiso 0.65 1 d D . P C 1
H2P1 H 0.5824 0.2203 0.5523 0.303 Uiso 0.65 1 calc R U P C 1
H2P2 H 0.5197 0.2149 0.5239 0.303 Uiso 0.65 1 calc R U P C 1
H2P3 H 0.5659 0.1469 0.5174 0.303 Uiso 0.65 1 calc R U P C 1
C2Q C 0.5648(12) 0.3309(12) 0.4818(10) 0.205(9) Uiso 0.65 1 d D . P C 1
H2Q1 H 0.5795 0.3492 0.5152 0.307 Uiso 0.65 1 calc R U P C 1
H2Q2 H 0.5799 0.3639 0.4551 0.307 Uiso 0.65 1 calc R U P C 1
H2Q3 H 0.5223 0.3329 0.4802 0.307 Uiso 0.65 1 calc R U P C 1
C2OA C 0.5328(12) 0.255(2) 0.5093(12) 0.156(11) Uiso 0.35 1 d D . P C 2
H2O4 H 0.5475 0.2667 0.544 0.234 Uiso 0.35 1 calc R U P C 2
H2O5 H 0.5079 0.2978 0.4969 0.234 Uiso 0.35 1 calc R U P C 2
H2O6 H 0.5103 0.2072 0.5093 0.234 Uiso 0.35 1 calc R U P C 2
C2PA C 0.6262(14) 0.1737(16) 0.4818(12) 0.143(9) Uiso 0.35 1 d D . P C 2
H2P4 H 0.6467 0.1774 0.5151 0.215 Uiso 0.35 1 calc R U P C 2
H2P5 H 0.6029 0.1262 0.4802 0.215 Uiso 0.35 1 calc R U P C 2
H2P6 H 0.6544 0.1726 0.4551 0.215 Uiso 0.35 1 calc R U P C 2
C2QA C 0.6285(12) 0.3141(16) 0.4658(10) 0.125(8) Uiso 0.35 1 d D . P C 2
H2Q4 H 0.6473 0.3284 0.4986 0.188 Uiso 0.35 1 calc R U P C 2
H2Q5 H 0.658 0.2978 0.4423 0.188 Uiso 0.35 1 calc R U P C 2
H2Q6 H 0.6072 0.3587 0.4515 0.188 Uiso 0.35 1 calc R U P C 2
C2R C 0.5149(3) 0.5720(4) 0.3587(3) 0.099(2) Uani 1 1 d . . . . .
C2S C 0.4542(4) 0.6105(4) 0.3595(4) 0.109(2) Uani 1 1 d . . . . .
H2S1 H 0.4337 0.5915 0.3888 0.163 Uiso 1 1 calc R U . . .
H2S2 H 0.4319 0.5977 0.3281 0.163 Uiso 1 1 calc R U . . .
H2S3 H 0.4588 0.6668 0.362 0.163 Uiso 1 1 calc R U . . .
C2T C 0.5472(4) 0.6107(5) 0.3124(5) 0.139(4) Uani 1 1 d . . . . .
H2T1 H 0.5457 0.6672 0.3155 0.208 Uiso 1 1 calc R U . . .
H2T2 H 0.5278 0.595 0.2801 0.208 Uiso 1 1 calc R U . . .
H2T3 H 0.5878 0.5937 0.3132 0.208 Uiso 1 1 calc R U . . .
C2U C 0.5503(5) 0.5879(6) 0.4080(5) 0.157(4) Uani 1 1 d . . . . .
H2U1 H 0.5306 0.5651 0.4367 0.236 Uiso 1 1 calc R U . . .
H2U2 H 0.554 0.6439 0.413 0.236 Uiso 1 1 calc R U . . .
H2U3 H 0.5889 0.5648 0.4059 0.236 Uiso 1 1 calc R U . . .
C2Z C 0.3959(3) 0.3251(4) 0.3239(2) 0.0755(15) Uani 1 1 d . . . . .
H2Z1 H 0.3956 0.2726 0.339 0.091 Uiso 0.65 1 calc R U P D 1
H2Z2 H 0.3665 0.3565 0.3407 0.091 Uiso 0.65 1 calc R U P D 1
H2Z3 H 0.3956 0.2726 0.339 0.091 Uiso 0.35 1 calc R U P E 2
H2Z4 H 0.3665 0.3565 0.3407 0.091 Uiso 0.35 1 calc R U P E 2
C3A C 0.3612(2) 0.3860(3) 0.1837(2) 0.0605(13) Uani 1 1 d . . . . .
C3B C 0.3497(2) 0.3129(3) 0.1617(2) 0.0634(13) Uani 1 1 d . . . . .
H3B H 0.3407 0.3101 0.1262 0.076 Uiso 1 1 calc R U . . .
C3C C 0.3509(2) 0.2426(3) 0.1907(2) 0.0643(14) Uani 1 1 d . . . . .
C3D C 0.3653(2) 0.2474(3) 0.2426(2) 0.0656(14) Uani 1 1 d . . . . .
C3E C 0.3790(2) 0.3191(3) 0.2669(2) 0.0713(15) Uani 1 1 d . . . . .
C3F C 0.3754(2) 0.3869(3) 0.2367(2) 0.0679(14) Uani 1 1 d . . . . .
H3F H 0.3829 0.4353 0.2527 0.081 Uiso 1 1 calc R U . . .
C3H C 0.3306(3) 0.0720(4) 0.3181(3) 0.0846(18) Uani 1 1 d . . . . .
C3I C 0.3180(3) 0.1528(4) 0.2949(3) 0.0825(17) Uani 1 1 d . . . . .
H3I1 H 0.2854 0.1499 0.2691 0.099 Uiso 1 1 calc R U . . .
H3I2 H 0.3075 0.1898 0.3217 0.099 Uiso 1 1 calc R U . . .
O3M O 0.2809(2) 0.0358(3) 0.3288(2) 0.0961(14) Uani 1 1 d . . . . .
C3N C 0.2824(3) -0.0476(4) 0.3510(3) 0.100(2) Uani 1 1 d . U . . .
C3Q C 0.2182(3) -0.0624(5) 0.3545(4) 0.116(3) Uani 1 1 d . U . . .
H3Q1 H 0.2122 -0.1148 0.3676 0.174 Uiso 1 1 calc R U . . .
H3Q2 H 0.1991 -0.0575 0.3207 0.174 Uiso 1 1 calc R U . . .
H3Q3 H 0.2018 -0.0246 0.3776 0.174 Uiso 1 1 calc R U . . .
C3O C 0.3094(4) -0.1016(4) 0.3135(4) 0.121(3) Uani 1 1 d . . . . .
H3O1 H 0.2988 -0.1551 0.3211 0.182 Uiso 1 1 calc R U . . .
H3O2 H 0.3518 -0.0962 0.3161 0.182 Uiso 1 1 calc R U . . .
H3O3 H 0.2953 -0.0884 0.2789 0.182 Uiso 1 1 calc R U . . .
C3P C 0.3135(4) -0.0466(6) 0.4028(4) 0.130(3) Uani 1 1 d . U . . .
H3P1 H 0.3011 -0.0012 0.4218 0.195 Uiso 1 1 calc R U . . .
H3P2 H 0.3555 -0.0443 0.3988 0.195 Uiso 1 1 calc R U . . .
H3P3 H 0.3039 -0.0937 0.4214 0.195 Uiso 1 1 calc R U . . .
C3R C 0.3572(2) 0.4635(3) 0.1534(2) 0.0674(14) Uani 1 1 d . . . . .
C3S C 0.4153(2) 0.5114(3) 0.1620(3) 0.0734(15) Uani 1 1 d . . . . .
H3S1 H 0.4224 0.521 0.1985 0.11 Uiso 1 1 calc R U . . .
H3S2 H 0.4478 0.4819 0.149 0.11 Uiso 1 1 calc R U . . .
H3S3 H 0.4117 0.5608 0.144 0.11 Uiso 1 1 calc R U . . .
C3T C 0.3061(3) 0.5128(3) 0.1731(3) 0.0822(17) Uani 1 1 d . . . . .
H3T1 H 0.3057 0.5636 0.1565 0.123 Uiso 1 1 calc R U . . .
H3T2 H 0.3113 0.5195 0.21 0.123 Uiso 1 1 calc R U . . .
H3T3 H 0.2693 0.4863 0.1651 0.123 Uiso 1 1 calc R U . . .
C3U C 0.3476(3) 0.4496(4) 0.0959(3) 0.0821(17) Uani 1 1 d . . . . .
H3U1 H 0.3107 0.4224 0.0894 0.123 Uiso 1 1 calc R U . . .
H3U2 H 0.3795 0.4181 0.0837 0.123 Uiso 1 1 calc R U . . .
H3U3 H 0.3465 0.4994 0.0781 0.123 Uiso 1 1 calc R U . . .
C3Z C 0.3317(2) 0.1645(3) 0.1646(3) 0.0732(15) Uani 1 1 d . . . . .
H3Z1 H 0.3334 0.123 0.1906 0.088 Uiso 1 1 calc R U . . .
H3Z2 H 0.2908 0.1694 0.152 0.088 Uiso 1 1 calc R U . . .
C4A C 0.3899(3) 0.1522(3) 0.0277(3) 0.0752(16) Uani 1 1 d . . . . .
C4B C 0.4406(2) 0.1072(3) 0.0374(3) 0.0704(15) Uani 1 1 d . . . . .
H4B H 0.4652 0.0974 0.0101 0.085 Uiso 1 1 calc R U . . .
C4C C 0.4560(2) 0.0763(3) 0.0858(2) 0.0641(14) Uani 1 1 d . . . . .
C4D C 0.4196(2) 0.0911(3) 0.1269(2) 0.0632(14) Uani 1 1 d . . . . .
C4E C 0.3687(2) 0.1398(3) 0.1199(3) 0.0693(15) Uani 1 1 d . . . . .
C4F C 0.3547(2) 0.1659(3) 0.0708(3) 0.0736(16) Uani 1 1 d . . . . .
H4F H 0.3199 0.1945 0.0653 0.088 Uiso 1 1 calc R U . . .
C4H C 0.4000(3) 0.0008(3) 0.1955(3) 0.0801(17) Uani 1 1 d . . . . .
H4H1 H 0.3629 -0.0013 0.1751 0.096 Uiso 1 1 calc R U . . .
H4H2 H 0.3908 0.0116 0.2312 0.096 Uiso 1 1 calc R U . . .
C4I C 0.4300(3) -0.0786(3) 0.1930(2) 0.0748(15) Uani 1 1 d . . . . .
C4N C 0.4071(3) -0.2206(3) 0.2017(3) 0.093(2) Uani 1 1 d . . . . .
C4O C 0.4409(4) -0.2315(4) 0.2506(4) 0.117(3) Uani 1 1 d . . . . .
H4O1 H 0.4487 -0.2867 0.2559 0.175 Uiso 1 1 calc R U . . .
H4O2 H 0.4185 -0.2117 0.2786 0.175 Uiso 1 1 calc R U . . .
H4O3 H 0.4777 -0.2034 0.2496 0.175 Uiso 1 1 calc R U . . .
C4P C 0.3463(4) -0.2590(4) 0.2024(4) 0.119(3) Uani 1 1 d . . . . .
H4P1 H 0.3507 -0.3152 0.2054 0.179 Uiso 1 1 calc R U . . .
H4P2 H 0.3241 -0.2465 0.1708 0.179 Uiso 1 1 calc R U . . .
H4P3 H 0.3256 -0.2394 0.2315 0.179 Uiso 1 1 calc R U . . .
C4Q C 0.4401(4) -0.2466(4) 0.1552(4) 0.111(3) Uani 1 1 d . . . . .
H4Q1 H 0.4804 -0.2291 0.1588 0.166 Uiso 1 1 calc R U . . .
H4Q2 H 0.4216 -0.2243 0.1243 0.166 Uiso 1 1 calc R U . . .
H4Q3 H 0.4391 -0.3032 0.1528 0.166 Uiso 1 1 calc R U . . .
C4R C 0.3717(3) 0.1816(4) -0.0262(3) 0.0797(16) Uani 1 1 d . . . . .
C4S C 0.3482(3) 0.2660(4) -0.0248(3) 0.0894(18) Uani 1 1 d . . . . .
H4S1 H 0.3146 0.2681 -0.0032 0.134 Uiso 1 1 calc R U . . .
H4S2 H 0.3364 0.2826 -0.0593 0.134 Uiso 1 1 calc R U . . .
H4S3 H 0.3786 0.3005 -0.0108 0.134 Uiso 1 1 calc R U . . .
C4T C 0.3216(4) 0.1288(5) -0.0480(3) 0.105(2) Uani 1 1 d . . . . .
H4T1 H 0.3366 0.0766 -0.0537 0.157 Uiso 1 1 calc R U . . .
H4T2 H 0.3061 0.1503 -0.0803 0.157 Uiso 1 1 calc R U . . .
H4T3 H 0.2907 0.1265 -0.0237 0.157 Uiso 1 1 calc R U . . .
C4U C 0.4227(3) 0.1816(4) -0.0627(3) 0.096(2) Uani 1 1 d . . . . .
H4U1 H 0.4548 0.2124 -0.0479 0.144 Uiso 1 1 calc R U . . .
H4U2 H 0.4096 0.2039 -0.0955 0.144 Uiso 1 1 calc R U . . .
H4U3 H 0.4358 0.1283 -0.0679 0.144 Uiso 1 1 calc R U . . .
C4Z C 0.5101(2) 0.0239(3) 0.0928(2) 0.0689(14) Uani 1 1 d . . . . .
H4Z1 H 0.5072 -0.0183 0.0673 0.083 Uiso 1 1 calc R U . . .
H4Z2 H 0.5102 0 0.127 0.083 Uiso 1 1 calc R U . . .
C5A C 0.6445(2) 0.1198(3) 0.0313(3) 0.0735(15) Uani 1 1 d . . . . .
C5B C 0.5913(2) 0.0801(3) 0.0382(2) 0.0695(14) Uani 1 1 d . . . . .
H5B H 0.57 0.0612 0.0091 0.083 Uiso 1 1 calc R U . . .
C5C C 0.5690(2) 0.0676(3) 0.0870(3) 0.0697(15) Uani 1 1 d . . . . .
C5D C 0.6015(2) 0.0927(3) 0.1303(3) 0.0700(15) Uani 1 1 d . . . . .
C5E C 0.6559(2) 0.1331(3) 0.1255(2) 0.0690(15) Uani 1 1 d . . . . .
C5F C 0.6754(2) 0.1459(3) 0.0761(3) 0.0753(16) Uani 1 1 d . . . . .
H5F H 0.7107 0.1732 0.0726 0.09 Uiso 1 1 calc R U . . .
C5H C 0.5976(2) 0.0117(3) 0.2053(3) 0.0765(16) Uani 1 1 d . . . . .
H5H1 H 0.6404 0.009 0.2097 0.092 Uiso 1 1 calc R U . . .
H5H2 H 0.5839 -0.0336 0.1851 0.092 Uiso 1 1 calc R U . . .
C5I C 0.5704(3) 0.0119(3) 0.2565(3) 0.0766(16) Uani 1 1 d . . . . .
C5N C 0.5700(3) -0.0665(4) 0.3370(3) 0.0898(18) Uani 1 1 d . . . . .
C5O C 0.5895(4) -0.1518(4) 0.3456(3) 0.106(2) Uani 1 1 d . . . . .
H5O1 H 0.5669 -0.1857 0.3223 0.159 Uiso 1 1 calc R U . . .
H5O2 H 0.583 -0.1669 0.3808 0.159 Uiso 1 1 calc R U . . .
H5O3 H 0.6308 -0.1567 0.339 0.159 Uiso 1 1 calc R U . . .
C5P C 0.6044(3) -0.0089(4) 0.3711(3) 0.103(2) Uani 1 1 d . . . . .
H5P1 H 0.6457 -0.0223 0.3717 0.154 Uiso 1 1 calc R U . . .
H5P2 H 0.5904 -0.0112 0.4057 0.154 Uiso 1 1 calc R U . . .
H5P3 H 0.5989 0.0435 0.3575 0.154 Uiso 1 1 calc R U . . .
C5Q C 0.5033(3) -0.0616(4) 0.3426(3) 0.097(2) Uani 1 1 d . . . . .
H5Q1 H 0.4903 -0.0083 0.3366 0.145 Uiso 1 1 calc R U . . .
H5Q2 H 0.4939 -0.0774 0.3771 0.145 Uiso 1 1 calc R U . . .
H5Q3 H 0.4836 -0.0961 0.3178 0.145 Uiso 1 1 calc R U . . .
C5R C 0.6704(2) 0.1340(3) -0.0213(2) 0.0766(16) Uani 1 1 d . U . . .
C5S C 0.6773(3) 0.2240(4) -0.0300(3) 0.0839(17) Uani 1 1 d . . . . .
H5S1 H 0.6389 0.2484 -0.0316 0.126 Uiso 1 1 calc R U . . .
H5S2 H 0.6963 0.233 -0.0621 0.126 Uiso 1 1 calc R U . . .
H5S3 H 0.7009 0.2463 -0.0019 0.126 Uiso 1 1 calc R U . . .
C5T C 0.7308(3) 0.0923(4) -0.0240(3) 0.093(2) Uani 1 1 d . . . . .
H5T1 H 0.7573 0.1122 0.003 0.14 Uiso 1 1 calc R U . . .
H5T2 H 0.747 0.1023 -0.0572 0.14 Uiso 1 1 calc R U . . .
H5T3 H 0.7256 0.0365 -0.0196 0.14 Uiso 1 1 calc R U . . .
C5U C 0.6299(3) 0.1004(4) -0.0653(3) 0.101(2) Uani 1 1 d . U . . .
H5U1 H 0.6236 0.0451 -0.0595 0.152 Uiso 1 1 calc R U . . .
H5U2 H 0.6482 0.1076 -0.0979 0.152 Uiso 1 1 calc R U . . .
H5U3 H 0.5925 0.1275 -0.0661 0.152 Uiso 1 1 calc R U . . .
C5Z C 0.6917(2) 0.1602(3) 0.1736(2) 0.0715(15) Uani 1 1 d . . . . .
H5Z1 H 0.6898 0.1195 0.2 0.086 Uiso 1 1 calc R U . . .
H5Z2 H 0.7328 0.1656 0.1649 0.086 Uiso 1 1 calc R U . . .
C6B C 0.5092(2) 0.2747(3) 0.1864(2) 0.0625(13) Uani 1 1 d . . . . .
H6B1 H 0.4775 0.3104 0.1949 0.075 Uiso 1 1 calc R U . . .
H6B2 H 0.5465 0.3003 0.1961 0.075 Uiso 1 1 calc R U . . .
C6C C 0.5063(2) 0.2599(3) 0.1291(2) 0.0634(13) Uani 1 1 d . . . . .
H6C1 H 0.4674 0.2394 0.1189 0.076 Uiso 1 1 calc R U . . .
H6C2 H 0.5353 0.2199 0.1211 0.076 Uiso 1 1 calc R U . . .
C6D C 0.5180(2) 0.3338(3) 0.0974(2) 0.0686(15) Uani 1 1 d . . . . .
H6D1 H 0.4895 0.374 0.106 0.082 Uiso 1 1 calc R U . . .
H6D2 H 0.5572 0.3537 0.1074 0.082 Uiso 1 1 calc R U . . .
C6E C 0.5144(3) 0.3210(3) 0.0398(2) 0.0720(15) Uani 1 1 d . . . . .
H6E1 H 0.4744 0.3049 0.0296 0.086 Uiso 1 1 calc R U . . .
H6E2 H 0.5406 0.2778 0.0316 0.086 Uiso 1 1 calc R U . . .
C6F C 0.5305(3) 0.3923(3) 0.0075(3) 0.0822(17) Uani 1 1 d . . . . .
H6F1 H 0.5264 0.3783 -0.029 0.099 Uiso 1 1 calc R U . . .
H6F2 H 0.5718 0.4054 0.0152 0.099 Uiso 1 1 calc R U . . .
C6G C 0.4929(3) 0.4649(3) 0.0168(3) 0.0788(16) Uani 1 1 d . . . . .
H6G1 H 0.4515 0.4511 0.0106 0.095 Uiso 1 1 calc R U . . .
H6G2 H 0.4983 0.4802 0.053 0.095 Uiso 1 1 calc R U . . .
N6A N 0.50391(18) 0.1999(2) 0.21759(18) 0.0625(11) Uani 1 1 d . . . . .
H6A1 H 0.4682 0.1788 0.2113 0.094 Uiso 1 1 calc R U . . .
H6A2 H 0.5088 0.2109 0.2513 0.094 Uiso 1 1 calc R U . . .
H6A3 H 0.5316 0.1657 0.2085 0.094 Uiso 1 1 calc R U . . .
O1G O 0.65706(16) 0.1716(2) 0.27723(17) 0.0772(11) Uani 1 1 d . . . . .
O1L O 0.7127(2) 0.0306(3) 0.2755(2) 0.0968(14) Uani 1 1 d . . . . .
O1M O 0.7717(2) 0.0623(3) 0.3417(2) 0.1069(15) Uani 1 1 d . . . . .
O2G O 0.50986(18) 0.2404(2) 0.32063(15) 0.0773(11) Uani 1 1 d . U . . .
O2M O 0.5590(3) 0.2286(4) 0.4219(2) 0.1245(18) Uani 1 1 d . U . . .
O2LA O 0.5084(6) 0.1262(6) 0.4366(4) 0.148(4) Uani 0.65 1 d D U P F 1
O2LB O 0.4724(9) 0.2211(14) 0.4401(8) 0.165(7) Uiso 0.35 1 d D . P F 2
O3G O 0.37053(16) 0.1772(2) 0.27164(17) 0.0782(11) Uani 1 1 d . . . . .
O3L O 0.3786(2) 0.0459(3) 0.3250(2) 0.1068(16) Uani 1 1 d . . . . .
O4G O 0.43547(14) 0.0650(2) 0.17655(16) 0.0680(10) Uani 1 1 d . . . . .
O4L O 0.48305(19) -0.0885(2) 0.19025(19) 0.0892(13) Uani 1 1 d . . . . .
O4M O 0.38973(18) -0.1346(2) 0.19718(18) 0.0856(12) Uani 1 1 d . . . . .
O5G O 0.58029(15) 0.08331(19) 0.17947(16) 0.0684(10) Uani 1 1 d . . . . .
O5L O 0.54053(18) 0.0650(2) 0.27313(17) 0.0793(11) Uani 1 1 d . . . . .
O5M O 0.58431(18) -0.0543(2) 0.28163(18) 0.0847(12) Uani 1 1 d . . . . .
F1SO F 0.7445(3) 0.7724(3) 0.3620(2) 0.1095(17) Uani 0.75 1 d . . P . .
F2SO F 0.8209(3) 0.8192(4) 0.4004(2) 0.122(2) Uani 0.75 1 d . . P . .
F3SO F 0.7383(2) 0.8858(4) 0.3966(2) 0.1072(16) Uani 0.75 1 d . . P . .
C1SO C 0.7748(4) 0.8381(5) 0.3692(4) 0.085(2) Uani 0.75 1 d . . P . .
C2SO C 0.7936(4) 0.8765(5) 0.3212(3) 0.081(2) Uani 0.75 1 d . . P . .
H2S4 H 0.8113 0.9273 0.3296 0.097 Uiso 0.75 1 calc R U P . .
H2S5 H 0.8231 0.8441 0.3051 0.097 Uiso 0.75 1 calc R U P . .
O1SO O 0.7442(3) 0.8869(3) 0.2864(2) 0.0876(16) Uani 0.75 1 d . . P . .
H1SO H 0.7364 0.9341 0.2838 0.131 Uiso 0.75 1 calc R U P . .
F4SO F 0.5980(4) 0.6981(4) 0.2115(3) 0.157(3) Uani 0.8 1 d . . P . .
F5SO F 0.6861(3) 0.6962(3) 0.2408(2) 0.125(2) Uani 0.8 1 d . . P . .
F6SO F 0.6660(3) 0.6966(3) 0.1591(2) 0.1110(17) Uani 0.8 1 d . . P . .
C3SO C 0.6509(4) 0.7270(5) 0.2024(4) 0.091(2) Uani 0.8 1 d . . P . .
C4SO C 0.6519(5) 0.8133(5) 0.2036(4) 0.097(3) Uani 0.8 1 d . . P . .
H4S4 H 0.6219 0.8335 0.179 0.116 Uiso 0.8 1 calc R U P . .
H4S5 H 0.6422 0.8312 0.2379 0.116 Uiso 0.8 1 calc R U P . .
O2SO O 0.7053(3) 0.8428(4) 0.1918(3) 0.1065(19) Uani 0.8 1 d . . P . .
H2SO H 0.7221 0.8604 0.2182 0.16 Uiso 0.8 1 calc R U P . .
F7SO F 0.6641(4) 0.5033(4) 0.4811(3) 0.123(3) Uani 0.6 1 d . . P . .
F8SO F 0.6442(4) 0.5095(5) 0.5615(3) 0.127(3) Uani 0.6 1 d . . P . .
F9SO F 0.6226(4) 0.6070(7) 0.5135(4) 0.147(3) Uani 0.6 1 d . . P . .
C5SO C 0.6632(8) 0.5527(8) 0.5228(5) 0.109(4) Uani 0.6 1 d . . P . .
C6SO C 0.7240(5) 0.5835(8) 0.5351(4) 0.091(3) Uani 0.6 1 d . . P . .
H6S1 H 0.7503 0.5402 0.5449 0.109 Uiso 0.6 1 calc R U P . .
H6S2 H 0.7391 0.6092 0.5048 0.109 Uiso 0.6 1 calc R U P . .
O3SO O 0.7218(4) 0.6371(5) 0.5758(3) 0.095(2) Uani 0.6 1 d . . P . .
H3SO H 0.7194 0.6131 0.6033 0.142 Uiso 0.6 1 calc R U P . .
F10S F 0.7039(6) 0.7733(6) 0.4815(3) 0.159(4) Uani 0.6 1 d . . P . .
F11S F 0.6365(13) 0.8572(14) 0.4729(6) 0.319(16) Uani 0.6 1 d . . P . .
F12S F 0.7179(11) 0.8917(7) 0.5067(5) 0.241(9) Uani 0.6 1 d . . P . .
C7SO C 0.6765(14) 0.8300(10) 0.5040(7) 0.166(7) Uani 0.6 1 d D U P . .
C8SO C 0.6535(13) 0.8110(11) 0.5555(7) 0.172(7) Uani 0.6 1 d D U P . .
H8S1 H 0.635 0.857 0.5703 0.207 Uiso 0.6 1 calc R U P . .
H8S2 H 0.6246 0.7687 0.5526 0.207 Uiso 0.6 1 calc R U P . .
O4SO O 0.7053(8) 0.7864(7) 0.5879(4) 0.168(6) Uani 0.6 1 d . U P . .
H4SO H 0.7157 0.7421 0.5791 0.252 Uiso 0.6 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 C1B 1.395(8) . ?
C1A C1F 1.397(9) . ?
C1A C1N 1.523(8) . ?
C1B C1C 1.396(8) . ?
C1B H1B 0.93 . ?
C1C C1D 1.387(8) . ?
C1C C5Z 1.518(7) . ?
C1D C1E 1.397(8) . ?
C1D O1G 1.401(7) . ?
C1E C1F 1.404(9) . ?
C1E C1Z 1.517(9) . ?
C1F H1F 0.93 . ?
C1H O1G 1.454(8) . ?
C1H C1I 1.489(10) . ?
C1H H1H1 0.97 . ?
C1H H1H2 0.97 . ?
C1I O1L 1.216(9) . ?
C1I O1M 1.245(8) . ?
C1N C1O 1.527(10) . ?
C1N C1P 1.531(8) . ?
C1N C1Q 1.542(9) . ?
C1O H1O1 0.96 . ?
C1O H1O2 0.96 . ?
C1O H1O3 0.96 . ?
C1P H1P1 0.96 . ?
C1P H1P2 0.96 . ?
C1P H1P3 0.96 . ?
C1Q H1Q1 0.96 . ?
C1Q H1Q2 0.96 . ?
C1Q H1Q3 0.96 . ?
C1Z C2C 1.532(8) . ?
C1Z H1Z1 0.97 . ?
C1Z H1Z2 0.97 . ?
C2A C2F 1.366(9) . ?
C2A C2B 1.400(8) . ?
C2A C2R 1.518(9) . ?
C2B C2C 1.384(9) . ?
C2B H2B 0.93 . ?
C2C C2D 1.393(8) . ?
C2D O2G 1.381(7) . ?
C2D C2E 1.398(8) . ?
C2E C2F 1.408(9) . ?
C2E C2Z 1.507(8) . ?
C2F H2F 0.93 . ?
C2H C2I 1.407(12) . ?
C2H O2G 1.464(8) . ?
C2H H2H1 0.97 . ?
C2H H2H2 0.97 . ?
C2H H2H3 0.97 . ?
C2H H2H4 0.97 . ?
C2I O2M 1.270(11) . ?
C2I O2LA 1.282(5) . ?
C2I O2LB 1.287(5) . ?
C2N O2M 1.465(11) . ?
C2N C2Q 1.528(16) . ?
C2N C2QA 1.534(17) . ?
C2N C2OA 1.536(17) . ?
C2N C2PA 1.542(17) . ?
C2N C2O 1.542(17) . ?
C2N C2P 1.547(16) . ?
C2O H2O1 0.96 . ?
C2O H2O2 0.96 . ?
C2O H2O3 0.96 . ?
C2P H2P1 0.96 . ?
C2P H2P2 0.96 . ?
C2P H2P3 0.96 . ?
C2Q H2Q1 0.96 . ?
C2Q H2Q2 0.96 . ?
C2Q H2Q3 0.96 . ?
C2OA H2O4 0.96 . ?
C2OA H2O5 0.96 . ?
C2OA H2O6 0.96 . ?
C2PA H2P4 0.96 . ?
C2PA H2P5 0.96 . ?
C2PA H2P6 0.96 . ?
C2QA H2Q4 0.96 . ?
C2QA H2Q5 0.96 . ?
C2QA H2Q6 0.96 . ?
C2R C2U 1.495(12) . ?
C2R C2S 1.519(10) . ?
C2R C2T 1.571(12) . ?
C2S H2S1 0.96 . ?
C2S H2S2 0.96 . ?
C2S H2S3 0.96 . ?
C2T H2T1 0.96 . ?
C2T H2T2 0.96 . ?
C2T H2T3 0.96 . ?
C2U H2U1 0.96 . ?
C2U H2U2 0.96 . ?
C2U H2U3 0.96 . ?
C2Z C3E 1.504(9) . ?
C2Z H2Z1 0.97 . ?
C2Z H2Z2 0.97 . ?
C2Z H2Z3 0.97 . ?
C2Z H2Z4 0.97 . ?
C3A C3B 1.382(7) . ?
C3A C3F 1.388(8) . ?
C3A C3R 1.527(7) . ?
C3B C3C 1.404(7) . ?
C3B H3B 0.93 . ?
C3C C3D 1.365(8) . ?
C3C C3Z 1.538(8) . ?
C3D C3E 1.393(8) . ?
C3D O3G 1.407(7) . ?
C3E C3F 1.388(8) . ?
C3F H3F 0.93 . ?
C3H O3L 1.176(7) . ?
C3H O3M 1.321(7) . ?
C3H C3I 1.514(9) . ?
C3I O3G 1.415(6) . ?
C3I H3I1 0.97 . ?
C3I H3I2 0.97 . ?
O3M C3N 1.524(8) . ?
C3N C3Q 1.478(10) . ?
C3N C3P 1.480(12) . ?
C3N C3O 1.481(11) . ?
C3Q H3Q1 0.96 . ?
C3Q H3Q2 0.96 . ?
C3Q H3Q3 0.96 . ?
C3O H3O1 0.96 . ?
C3O H3O2 0.96 . ?
C3O H3O3 0.96 . ?
C3P H3P1 0.96 . ?
C3P H3P2 0.96 . ?
C3P H3P3 0.96 . ?
C3R C3U 1.505(9) . ?
C3R C3T 1.531(7) . ?
C3R C3S 1.551(7) . ?
C3S H3S1 0.96 . ?
C3S H3S2 0.96 . ?
C3S H3S3 0.96 . ?
C3T H3T1 0.96 . ?
C3T H3T2 0.96 . ?
C3T H3T3 0.96 . ?
C3U H3U1 0.96 . ?
C3U H3U2 0.96 . ?
C3U H3U3 0.96 . ?
C3Z C4E 1.511(8) . ?
C3Z H3Z1 0.97 . ?
C3Z H3Z2 0.97 . ?
C4A C4B 1.389(8) . ?
C4A C4F 1.412(8) . ?
C4A C4R 1.515(9) . ?
C4B C4C 1.385(8) . ?
C4B H4B 0.93 . ?
C4C C4D 1.392(7) . ?
C4C C4Z 1.514(7) . ?
C4D O4G 1.385(7) . ?
C4D C4E 1.419(7) . ?
C4E C4F 1.366(9) . ?
C4F H4F 0.93 . ?
C4H O4G 1.448(6) . ?
C4H C4I 1.507(8) . ?
C4H H4H1 0.97 . ?
C4H H4H2 0.97 . ?
C4I O4L 1.216(7) . ?
C4I O4M 1.321(7) . ?
C4N C4O 1.455(11) . ?
C4N C4Q 1.505(11) . ?
C4N O4M 1.510(8) . ?
C4N C4P 1.522(10) . ?
C4O H4O1 0.96 . ?
C4O H4O2 0.96 . ?
C4O H4O3 0.96 . ?
C4P H4P1 0.96 . ?
C4P H4P2 0.96 . ?
C4P H4P3 0.96 . ?
C4Q H4Q1 0.96 . ?
C4Q H4Q2 0.96 . ?
C4Q H4Q3 0.96 . ?
C4R C4U 1.519(9) . ?
C4R C4S 1.526(9) . ?
C4R C4T 1.530(10) . ?
C4S H4S1 0.96 . ?
C4S H4S2 0.96 . ?
C4S H4S3 0.96 . ?
C4T H4T1 0.96 . ?
C4T H4T2 0.96 . ?
C4T H4T3 0.96 . ?
C4U H4U1 0.96 . ?
C4U H4U2 0.96 . ?
C4U H4U3 0.96 . ?
C4Z C5C 1.534(7) . ?
C4Z H4Z1 0.97 . ?
C4Z H4Z2 0.97 . ?
C5A C5B 1.394(7) . ?
C5A C5F 1.395(9) . ?
C5A C5R 1.520(9) . ?
C5B C5C 1.391(8) . ?
C5B H5B 0.93 . ?
C5C C5D 1.376(9) . ?
C5D O5G 1.383(7) . ?
C5D C5E 1.418(7) . ?
C5E C5F 1.383(8) . ?
C5E C5Z 1.519(8) . ?
C5F H5F 0.93 . ?
C5H O5G 1.429(7) . ?
C5H C5I 1.480(9) . ?
C5H H5H1 0.97 . ?
C5H H5H2 0.97 . ?
C5I O5L 1.214(7) . ?
C5I O5M 1.325(7) . ?
C5N O5M 1.491(8) . ?
C5N C5P 1.505(10) . ?
C5N C5Q 1.522(9) . ?
C5N C5O 1.523(9) . ?
C5O H5O1 0.96 . ?
C5O H5O2 0.96 . ?
C5O H5O3 0.96 . ?
C5P H5P1 0.96 . ?
C5P H5P2 0.96 . ?
C5P H5P3 0.96 . ?
C5Q H5Q1 0.96 . ?
C5Q H5Q2 0.96 . ?
C5Q H5Q3 0.96 . ?
C5R C5U 1.535(10) . ?
C5R C5T 1.539(9) . ?
C5R C5S 1.549(8) . ?
C5S H5S1 0.96 . ?
C5S H5S2 0.96 . ?
C5S H5S3 0.96 . ?
C5T H5T1 0.96 . ?
C5T H5T2 0.96 . ?
C5T H5T3 0.96 . ?
C5U H5U1 0.96 . ?
C5U H5U2 0.96 . ?
C5U H5U3 0.96 . ?
C5Z H5Z1 0.97 . ?
C5Z H5Z2 0.97 . ?
C6B C6C 1.498(8) . ?
C6B N6A 1.508(6) . ?
C6B H6B1 0.97 . ?
C6B H6B2 0.97 . ?
C6C C6D 1.523(7) . ?
C6C H6C1 0.97 . ?
C6C H6C2 0.97 . ?
C6D C6E 1.500(8) . ?
C6D H6D1 0.97 . ?
C6D H6D2 0.97 . ?
C6E C6F 1.520(8) . ?
C6E H6E1 0.97 . ?
C6E H6E2 0.97 . ?
C6F C6G 1.520(8) . ?
C6F H6F1 0.97 . ?
C6F H6F2 0.97 . ?
C6G C6G 1.513(11) 3_665 ?
C6G H6G1 0.97 . ?
C6G H6G2 0.97 . ?
N6A H6A1 0.89 . ?
N6A H6A2 0.89 . ?
N6A H6A3 0.89 . ?
F1SO C1SO 1.313(10) . ?
F2SO C1SO 1.326(10) . ?
F3SO C1SO 1.372(10) . ?
C1SO C2SO 1.475(13) . ?
C2SO O1SO 1.413(10) . ?
C2SO H2S4 0.97 . ?
C2SO H2S5 0.97 . ?
O1SO H1SO 0.82 . ?
F4SO C3SO 1.322(11) . ?
F5SO C3SO 1.348(11) . ?
F6SO C3SO 1.288(10) . ?
C3SO C4SO 1.462(12) . ?
C4SO O2SO 1.354(11) . ?
C4SO H4S4 0.97 . ?
C4SO H4S5 0.97 . ?
O2SO H2SO 0.82 . ?
F7SO C5SO 1.363(15) . ?
F8SO C5SO 1.323(15) . ?
F9SO C5SO 1.313(16) . ?
C5SO C6SO 1.489(19) . ?
C6SO O3SO 1.388(13) . ?
C6SO H6S1 0.97 . ?
C6SO H6S2 0.97 . ?
O3SO H3SO 0.82 . ?
F10S C7SO 1.294(19) . ?
F11S C7SO 1.27(3) . ?
F12S C7SO 1.40(3) . ?
C7SO C8SO 1.483(16) . ?
C8SO O4SO 1.47(3) . ?
C8SO H8S1 0.97 . ?
C8SO H8S2 0.97 . ?
O4SO H4SO 0.82 . ?

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
C1B C1A C1F 116.2(5) . . ?
C1B C1A C1N 123.8(6) . . ?
C1F C1A C1N 119.9(5) . . ?
C1A C1B C1C 123.2(6) . . ?
C1A C1B H1B 118.4 . . ?
C1C C1B H1B 118.4 . . ?
C1D C1C C1B 118.1(5) . . ?
C1D C1C C5Z 120.1(5) . . ?
C1B C1C C5Z 121.6(5) . . ?
C1C C1D C1E 121.7(5) . . ?
C1C C1D O1G 118.7(5) . . ?
C1E C1D O1G 119.6(6) . . ?
C1D C1E C1F 117.5(6) . . ?
C1D C1E C1Z 121.3(6) . . ?
C1F C1E C1Z 121.0(5) . . ?
C1A C1F C1E 123.0(5) . . ?
C1A C1F H1F 118.5 . . ?
C1E C1F H1F 118.5 . . ?
O1G C1H C1I 111.8(6) . . ?
O1G C1H H1H1 109.3 . . ?
C1I C1H H1H1 109.3 . . ?
O1G C1H H1H2 109.3 . . ?
C1I C1H H1H2 109.3 . . ?
H1H1 C1H H1H2 107.9 . . ?
O1L C1I O1M 125.1(7) . . ?
O1L C1I C1H 121.2(7) . . ?
O1M C1I C1H 113.5(7) . . ?
C1A C1N C1O 112.3(5) . . ?
C1A C1N C1P 110.8(5) . . ?
C1O C1N C1P 109.4(6) . . ?
C1A C1N C1Q 108.6(5) . . ?
C1O C1N C1Q 107.3(5) . . ?
C1P C1N C1Q 108.1(5) . . ?
C1N C1O H1O1 109.5 . . ?
C1N C1O H1O2 109.5 . . ?
H1O1 C1O H1O2 109.5 . . ?
C1N C1O H1O3 109.5 . . ?
H1O1 C1O H1O3 109.5 . . ?
H1O2 C1O H1O3 109.5 . . ?
C1N C1P H1P1 109.5 . . ?
C1N C1P H1P2 109.5 . . ?
H1P1 C1P H1P2 109.5 . . ?
C1N C1P H1P3 109.5 . . ?
H1P1 C1P H1P3 109.5 . . ?
H1P2 C1P H1P3 109.5 . . ?
C1N C1Q H1Q1 109.5 . . ?
C1N C1Q H1Q2 109.5 . . ?
H1Q1 C1Q H1Q2 109.5 . . ?
C1N C1Q H1Q3 109.5 . . ?
H1Q1 C1Q H1Q3 109.5 . . ?
H1Q2 C1Q H1Q3 109.5 . . ?
C1E C1Z C2C 113.8(5) . . ?
C1E C1Z H1Z1 108.8 . . ?
C2C C1Z H1Z1 108.8 . . ?
C1E C1Z H1Z2 108.8 . . ?
C2C C1Z H1Z2 108.8 . . ?
H1Z1 C1Z H1Z2 107.7 . . ?
C2F C2A C2B 117.1(6) . . ?
C2F C2A C2R 122.6(6) . . ?
C2B C2A C2R 120.3(6) . . ?
C2C C2B C2A 122.7(6) . . ?
C2C C2B H2B 118.6 . . ?
C2A C2B H2B 118.7 . . ?
C2B C2C C2D 118.3(5) . . ?
C2B C2C C1Z 120.4(5) . . ?
C2D C2C C1Z 121.3(5) . . ?
O2G C2D C2C 117.7(5) . . ?
O2G C2D C2E 120.8(5) . . ?
C2C C2D C2E 121.3(5) . . ?
C2D C2E C2F 117.3(5) . . ?
C2D C2E C2Z 124.0(5) . . ?
C2F C2E C2Z 118.5(5) . . ?
C2A C2F C2E 123.2(6) . . ?
C2A C2F H2F 118.4 . . ?
C2E C2F H2F 118.4 . . ?
C2I C2H O2G 119.0(7) . . ?
C2I C2H H2H1 107.6 . . ?
O2G C2H H2H1 107.6 . . ?
C2I C2H H2H2 107.6 . . ?
O2G C2H H2H2 107.6 . . ?
H2H1 C2H H2H2 107 . . ?
C2I C2H H2H3 107.6 . . ?
O2G C2H H2H3 107.6 . . ?
C2I C2H H2H4 107.6 . . ?
O2G C2H H2H4 107.6 . . ?
H2H3 C2H H2H4 107 . . ?
O2M C2I O2LA 112.2(10) . . ?
O2M C2I O2LB 105.4(14) . . ?
O2M C2I C2H 120.7(8) . . ?
O2LA C2I C2H 113.6(9) . . ?
O2LB C2I C2H 110.6(14) . . ?
O2M C2N C2Q 101.6(12) . . ?
O2M C2N C2QA 105.2(12) . . ?
O2M C2N C2OA 106.0(15) . . ?
C2QA C2N C2OA 121(2) . . ?
O2M C2N C2PA 100.4(13) . . ?
C2QA C2N C2PA 103.3(18) . . ?
C2OA C2N C2PA 118(2) . . ?
O2M C2N C2O 103.4(14) . . ?
C2Q C2N C2O 108.6(17) . . ?
O2M C2N C2P 119.2(13) . . ?
C2Q C2N C2P 102.4(16) . . ?
C2O C2N C2P 119.8(19) . . ?
C2N C2O H2O1 109.5 . . ?
C2N C2O H2O2 109.5 . . ?
H2O1 C2O H2O2 109.5 . . ?
C2N C2O H2O3 109.5 . . ?
H2O1 C2O H2O3 109.5 . . ?
H2O2 C2O H2O3 109.5 . . ?
C2N C2P H2P1 109.5 . . ?
C2N C2P H2P2 109.5 . . ?
H2P1 C2P H2P2 109.5 . . ?
C2N C2P H2P3 109.5 . . ?
H2P1 C2P H2P3 109.5 . . ?
H2P2 C2P H2P3 109.5 . . ?
C2N C2Q H2Q1 109.5 . . ?
C2N C2Q H2Q2 109.5 . . ?
H2Q1 C2Q H2Q2 109.5 . . ?
C2N C2Q H2Q3 109.5 . . ?
H2Q1 C2Q H2Q3 109.5 . . ?
H2Q2 C2Q H2Q3 109.5 . . ?
C2N C2OA H2O4 109.5 . . ?
C2N C2OA H2O5 109.5 . . ?
H2O4 C2OA H2O5 109.5 . . ?
C2N C2OA H2O6 109.5 . . ?
H2O4 C2OA H2O6 109.5 . . ?
H2O5 C2OA H2O6 109.5 . . ?
C2N C2PA H2P4 109.5 . . ?
C2N C2PA H2P5 109.5 . . ?
H2P4 C2PA H2P5 109.5 . . ?
C2N C2PA H2P6 109.5 . . ?
H2P4 C2PA H2P6 109.5 . . ?
H2P5 C2PA H2P6 109.5 . . ?
C2N C2QA H2Q4 109.5 . . ?
C2N C2QA H2Q5 109.5 . . ?
H2Q4 C2QA H2Q5 109.5 . . ?
C2N C2QA H2Q6 109.5 . . ?
H2Q4 C2QA H2Q6 109.5 . . ?
H2Q5 C2QA H2Q6 109.5 . . ?
C2U C2R C2A 109.5(7) . . ?
C2U C2R C2S 111.1(7) . . ?
C2A C2R C2S 113.1(6) . . ?
C2U C2R C2T 108.8(8) . . ?
C2A C2R C2T 107.9(6) . . ?
C2S C2R C2T 106.3(7) . . ?
C2R C2S H2S1 109.5 . . ?
C2R C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C2R C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
C2R C2T H2T1 109.5 . . ?
C2R C2T H2T2 109.5 . . ?
H2T1 C2T H2T2 109.5 . . ?
C2R C2T H2T3 109.5 . . ?
H2T1 C2T H2T3 109.5 . . ?
H2T2 C2T H2T3 109.5 . . ?
C2R C2U H2U1 109.5 . . ?
C2R C2U H2U2 109.5 . . ?
H2U1 C2U H2U2 109.5 . . ?
C2R C2U H2U3 109.5 . . ?
H2U1 C2U H2U3 109.5 . . ?
H2U2 C2U H2U3 109.5 . . ?
C3E C2Z C2E 113.1(5) . . ?
C3E C2Z H2Z1 109 . . ?
C2E C2Z H2Z1 109 . . ?
C3E C2Z H2Z2 109 . . ?
C2E C2Z H2Z2 109 . . ?
H2Z1 C2Z H2Z2 107.8 . . ?
C3E C2Z H2Z3 109 . . ?
C2E C2Z H2Z3 109 . . ?
C3E C2Z H2Z4 109 . . ?
C2E C2Z H2Z4 109 . . ?
H2Z3 C2Z H2Z4 107.8 . . ?
C3B C3A C3F 116.4(5) . . ?
C3B C3A C3R 123.6(5) . . ?
C3F C3A C3R 120.0(5) . . ?
C3A C3B C3C 122.8(6) . . ?
C3A C3B H3B 118.6 . . ?
C3C C3B H3B 118.6 . . ?
C3D C3C C3B 118.0(5) . . ?
C3D C3C C3Z 122.0(5) . . ?
C3B C3C C3Z 119.9(6) . . ?
C3C C3D C3E 122.0(5) . . ?
C3C C3D O3G 118.8(5) . . ?
C3E C3D O3G 119.0(6) . . ?
C3F C3E C3D 117.5(6) . . ?
C3F C3E C2Z 119.8(5) . . ?
C3D C3E C2Z 122.6(5) . . ?
C3E C3F C3A 123.2(5) . . ?
C3E C3F H3F 118.4 . . ?
C3A C3F H3F 118.4 . . ?
O3L C3H O3M 125.5(6) . . ?
O3L C3H C3I 123.8(5) . . ?
O3M C3H C3I 110.7(5) . . ?
O3G C3I C3H 106.5(5) . . ?
O3G C3I H3I1 110.4 . . ?
C3H C3I H3I1 110.4 . . ?
O3G C3I H3I2 110.4 . . ?
C3H C3I H3I2 110.4 . . ?
H3I1 C3I H3I2 108.6 . . ?
C3H O3M C3N 120.2(5) . . ?
C3Q C3N C3P 111.9(7) . . ?
C3Q C3N C3O 111.7(8) . . ?
C3P C3N C3O 113.8(8) . . ?
C3Q C3N O3M 100.0(6) . . ?
C3P C3N O3M 109.3(7) . . ?
C3O C3N O3M 109.3(6) . . ?
C3N C3Q H3Q1 109.5 . . ?
C3N C3Q H3Q2 109.5 . . ?
H3Q1 C3Q H3Q2 109.5 . . ?
C3N C3Q H3Q3 109.5 . . ?
H3Q1 C3Q H3Q3 109.5 . . ?
H3Q2 C3Q H3Q3 109.5 . . ?
C3N C3O H3O1 109.5 . . ?
C3N C3O H3O2 109.5 . . ?
H3O1 C3O H3O2 109.5 . . ?
C3N C3O H3O3 109.5 . . ?
H3O1 C3O H3O3 109.5 . . ?
H3O2 C3O H3O3 109.5 . . ?
C3N C3P H3P1 109.5 . . ?
C3N C3P H3P2 109.5 . . ?
H3P1 C3P H3P2 109.5 . . ?
C3N C3P H3P3 109.5 . . ?
H3P1 C3P H3P3 109.5 . . ?
H3P2 C3P H3P3 109.5 . . ?
C3U C3R C3A 111.9(4) . . ?
C3U C3R C3T 109.5(5) . . ?
C3A C3R C3T 109.1(4) . . ?
C3U C3R C3S 107.9(5) . . ?
C3A C3R C3S 110.2(5) . . ?
C3T C3R C3S 108.2(5) . . ?
C3R C3S H3S1 109.5 . . ?
C3R C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
C3R C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
C3R C3T H3T1 109.5 . . ?
C3R C3T H3T2 109.5 . . ?
H3T1 C3T H3T2 109.5 . . ?
C3R C3T H3T3 109.5 . . ?
H3T1 C3T H3T3 109.5 . . ?
H3T2 C3T H3T3 109.5 . . ?
C3R C3U H3U1 109.5 . . ?
C3R C3U H3U2 109.5 . . ?
H3U1 C3U H3U2 109.5 . . ?
C3R C3U H3U3 109.5 . . ?
H3U1 C3U H3U3 109.5 . . ?
H3U2 C3U H3U3 109.5 . . ?
C4E C3Z C3C 114.6(4) . . ?
C4E C3Z H3Z1 108.6 . . ?
C3C C3Z H3Z1 108.6 . . ?
C4E C3Z H3Z2 108.6 . . ?
C3C C3Z H3Z2 108.6 . . ?
H3Z1 C3Z H3Z2 107.6 . . ?
C4B C4A C4F 115.9(6) . . ?
C4B C4A C4R 122.2(5) . . ?
C4F C4A C4R 121.9(5) . . ?
C4C C4B C4A 122.8(5) . . ?
C4C C4B H4B 118.6 . . ?
C4A C4B H4B 118.6 . . ?
C4B C4C C4D 118.9(5) . . ?
C4B C4C C4Z 119.9(5) . . ?
C4D C4C C4Z 121.1(5) . . ?
O4G C4D C4C 120.4(5) . . ?
O4G C4D C4E 118.5(5) . . ?
C4C C4D C4E 120.8(6) . . ?
C4F C4E C4D 117.3(5) . . ?
C4F C4E C3Z 120.3(5) . . ?
C4D C4E C3Z 122.4(6) . . ?
C4E C4F C4A 124.1(5) . . ?
C4E C4F H4F 117.9 . . ?
C4A C4F H4F 117.9 . . ?
O4G C4H C4I 113.5(4) . . ?
O4G C4H H4H1 108.9 . . ?
C4I C4H H4H1 108.9 . . ?
O4G C4H H4H2 108.9 . . ?
C4I C4H H4H2 108.9 . . ?
H4H1 C4H H4H2 107.7 . . ?
O4L C4I O4M 126.1(5) . . ?
O4L C4I C4H 124.9(5) . . ?
O4M C4I C4H 109.0(5) . . ?
C4O C4N C4Q 113.2(8) . . ?
C4O C4N O4M 108.3(6) . . ?
C4Q C4N O4M 110.9(5) . . ?
C4O C4N C4P 111.9(7) . . ?
C4Q C4N C4P 111.3(7) . . ?
O4M C4N C4P 100.4(6) . . ?
C4N C4O H4O1 109.5 . . ?
C4N C4O H4O2 109.5 . . ?
H4O1 C4O H4O2 109.5 . . ?
C4N C4O H4O3 109.5 . . ?
H4O1 C4O H4O3 109.5 . . ?
H4O2 C4O H4O3 109.5 . . ?
C4N C4P H4P1 109.5 . . ?
C4N C4P H4P2 109.5 . . ?
H4P1 C4P H4P2 109.5 . . ?
C4N C4P H4P3 109.5 . . ?
H4P1 C4P H4P3 109.5 . . ?
H4P2 C4P H4P3 109.5 . . ?
C4N C4Q H4Q1 109.5 . . ?
C4N C4Q H4Q2 109.5 . . ?
H4Q1 C4Q H4Q2 109.5 . . ?
C4N C4Q H4Q3 109.5 . . ?
H4Q1 C4Q H4Q3 109.5 . . ?
H4Q2 C4Q H4Q3 109.5 . . ?
C4A C4R C4U 112.7(5) . . ?
C4A C4R C4S 111.5(5) . . ?
C4U C4R C4S 106.9(5) . . ?
C4A C4R C4T 108.1(6) . . ?
C4U C4R C4T 109.9(6) . . ?
C4S C4R C4T 107.6(5) . . ?
C4R C4S H4S1 109.5 . . ?
C4R C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
C4R C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?
C4R C4T H4T1 109.5 . . ?
C4R C4T H4T2 109.5 . . ?
H4T1 C4T H4T2 109.5 . . ?
C4R C4T H4T3 109.5 . . ?
H4T1 C4T H4T3 109.5 . . ?
H4T2 C4T H4T3 109.5 . . ?
C4R C4U H4U1 109.5 . . ?
C4R C4U H4U2 109.5 . . ?
H4U1 C4U H4U2 109.5 . . ?
C4R C4U H4U3 109.5 . . ?
H4U1 C4U H4U3 109.5 . . ?
H4U2 C4U H4U3 109.5 . . ?
C4C C4Z C5C 113.9(4) . . ?
C4C C4Z H4Z1 108.8 . . ?
C5C C4Z H4Z1 108.8 . . ?
C4C C4Z H4Z2 108.8 . . ?
C5C C4Z H4Z2 108.8 . . ?
H4Z1 C4Z H4Z2 107.7 . . ?
C5B C5A C5F 116.7(6) . . ?
C5B C5A C5R 124.0(6) . . ?
C5F C5A C5R 119.3(5) . . ?
C5C C5B C5A 122.5(6) . . ?
C5C C5B H5B 118.7 . . ?
C5A C5B H5B 118.7 . . ?
C5D C5C C5B 118.9(5) . . ?
C5D C5C C4Z 120.2(5) . . ?
C5B C5C C4Z 120.8(5) . . ?
C5C C5D O5G 120.9(5) . . ?
C5C C5D C5E 120.9(6) . . ?
O5G C5D C5E 118.1(6) . . ?
C5F C5E C5D 117.9(6) . . ?
C5F C5E C5Z 121.6(5) . . ?
C5D C5E C5Z 120.5(5) . . ?
C5E C5F C5A 123.0(5) . . ?
C5E C5F H5F 118.5 . . ?
C5A C5F H5F 118.5 . . ?
O5G C5H C5I 107.3(4) . . ?
O5G C5H H5H1 110.2 . . ?
C5I C5H H5H1 110.2 . . ?
O5G C5H H5H2 110.2 . . ?
C5I C5H H5H2 110.2 . . ?
H5H1 C5H H5H2 108.5 . . ?
O5L C5I O5M 125.2(6) . . ?
O5L C5I C5H 125.1(5) . . ?
O5M C5I C5H 109.6(5) . . ?
O5M C5N C5P 109.9(6) . . ?
O5M C5N C5Q 110.0(5) . . ?
C5P C5N C5Q 113.3(6) . . ?
O5M C5N C5O 101.4(6) . . ?
C5P C5N C5O 113.0(6) . . ?
C5Q C5N C5O 108.6(6) . . ?
C5N C5O H5O1 109.5 . . ?
C5N C5O H5O2 109.5 . . ?
H5O1 C5O H5O2 109.5 . . ?
C5N C5O H5O3 109.5 . . ?
H5O1 C5O H5O3 109.5 . . ?
H5O2 C5O H5O3 109.5 . . ?
C5N C5P H5P1 109.5 . . ?
C5N C5P H5P2 109.5 . . ?
H5P1 C5P H5P2 109.5 . . ?
C5N C5P H5P3 109.5 . . ?
H5P1 C5P H5P3 109.5 . . ?
H5P2 C5P H5P3 109.5 . . ?
C5N C5Q H5Q1 109.5 . . ?
C5N C5Q H5Q2 109.5 . . ?
H5Q1 C5Q H5Q2 109.5 . . ?
C5N C5Q H5Q3 109.5 . . ?
H5Q1 C5Q H5Q3 109.5 . . ?
H5Q2 C5Q H5Q3 109.5 . . ?
C5A C5R C5U 111.1(5) . . ?
C5A C5R C5T 110.2(5) . . ?
C5U C5R C5T 107.3(5) . . ?
C5A C5R C5S 109.3(5) . . ?
C5U C5R C5S 108.5(6) . . ?
C5T C5R C5S 110.5(5) . . ?
C5R C5S H5S1 109.5 . . ?
C5R C5S H5S2 109.5 . . ?
H5S1 C5S H5S2 109.5 . . ?
C5R C5S H5S3 109.5 . . ?
H5S1 C5S H5S3 109.5 . . ?
H5S2 C5S H5S3 109.5 . . ?
C5R C5T H5T1 109.5 . . ?
C5R C5T H5T2 109.5 . . ?
H5T1 C5T H5T2 109.5 . . ?
C5R C5T H5T3 109.5 . . ?
H5T1 C5T H5T3 109.5 . . ?
H5T2 C5T H5T3 109.5 . . ?
C5R C5U H5U1 109.5 . . ?
C5R C5U H5U2 109.5 . . ?
H5U1 C5U H5U2 109.5 . . ?
C5R C5U H5U3 109.5 . . ?
H5U1 C5U H5U3 109.5 . . ?
H5U2 C5U H5U3 109.5 . . ?
C1C C5Z C5E 114.6(4) . . ?
C1C C5Z H5Z1 108.6 . . ?
C5E C5Z H5Z1 108.6 . . ?
C1C C5Z H5Z2 108.6 . . ?
C5E C5Z H5Z2 108.6 . . ?
H5Z1 C5Z H5Z2 107.6 . . ?
C6C C6B N6A 112.6(4) . . ?
C6C C6B H6B1 109.1 . . ?
N6A C6B H6B1 109.1 . . ?
C6C C6B H6B2 109.1 . . ?
N6A C6B H6B2 109.1 . . ?
H6B1 C6B H6B2 107.8 . . ?
C6B C6C C6D 113.0(4) . . ?
C6B C6C H6C1 109 . . ?
C6D C6C H6C1 109 . . ?
C6B C6C H6C2 109 . . ?
C6D C6C H6C2 109 . . ?
H6C1 C6C H6C2 107.8 . . ?
C6E C6D C6C 114.1(4) . . ?
C6E C6D H6D1 108.7 . . ?
C6C C6D H6D1 108.7 . . ?
C6E C6D H6D2 108.7 . . ?
C6C C6D H6D2 108.7 . . ?
H6D1 C6D H6D2 107.6 . . ?
C6D C6E C6F 115.1(5) . . ?
C6D C6E H6E1 108.5 . . ?
C6F C6E H6E1 108.5 . . ?
C6D C6E H6E2 108.5 . . ?
C6F C6E H6E2 108.5 . . ?
H6E1 C6E H6E2 107.5 . . ?
C6E C6F C6G 114.0(5) . . ?
C6E C6F H6F1 108.8 . . ?
C6G C6F H6F1 108.8 . . ?
C6E C6F H6F2 108.7 . . ?
C6G C6F H6F2 108.7 . . ?
H6F1 C6F H6F2 107.6 . . ?
C6G C6G C6F 114.2(6) 3_665 . ?
C6G C6G H6G1 108.7 3_665 . ?
C6F C6G H6G1 108.7 . . ?
C6G C6G H6G2 108.7 3_665 . ?
C6F C6G H6G2 108.7 . . ?
H6G1 C6G H6G2 107.6 . . ?
C6B N6A H6A1 109.5 . . ?
C6B N6A H6A2 109.5 . . ?
H6A1 N6A H6A2 109.5 . . ?
C6B N6A H6A3 109.5 . . ?
H6A1 N6A H6A3 109.5 . . ?
H6A2 N6A H6A3 109.5 . . ?
C1D O1G C1H 112.9(5) . . ?
C2D O2G C2H 119.3(5) . . ?
C2I O2M C2N 127.2(8) . . ?
C3D O3G C3I 114.8(4) . . ?
C4D O4G C4H 115.2(4) . . ?
C4I O4M C4N 121.4(5) . . ?
C5D O5G C5H 115.2(4) . . ?
C5I O5M C5N 121.9(5) . . ?
F1SO C1SO F2SO 105.8(7) . . ?
F1SO C1SO F3SO 104.4(7) . . ?
F2SO C1SO F3SO 107.6(8) . . ?
F1SO C1SO C2SO 115.0(8) . . ?
F2SO C1SO C2SO 111.5(8) . . ?
F3SO C1SO C2SO 111.9(7) . . ?
O1SO C2SO C1SO 109.8(7) . . ?
O1SO C2SO H2S4 109.7 . . ?
C1SO C2SO H2S4 109.7 . . ?
O1SO C2SO H2S5 109.7 . . ?
C1SO C2SO H2S5 109.7 . . ?
H2S4 C2SO H2S5 108.2 . . ?
C2SO O1SO H1SO 109.5 . . ?
F6SO C3SO F4SO 106.4(8) . . ?
F6SO C3SO F5SO 108.1(7) . . ?
F4SO C3SO F5SO 103.6(8) . . ?
F6SO C3SO C4SO 114.5(8) . . ?
F4SO C3SO C4SO 112.3(8) . . ?
F5SO C3SO C4SO 111.3(8) . . ?
O2SO C4SO C3SO 112.1(7) . . ?
O2SO C4SO H4S4 109.2 . . ?
C3SO C4SO H4S4 109.2 . . ?
O2SO C4SO H4S5 109.2 . . ?
C3SO C4SO H4S5 109.2 . . ?
H4S4 C4SO H4S5 107.9 . . ?
C4SO O2SO H2SO 109.5 . . ?
F9SO C5SO F8SO 106.1(13) . . ?
F9SO C5SO F7SO 108.7(12) . . ?
F8SO C5SO F7SO 105.7(11) . . ?
F9SO C5SO C6SO 115.1(12) . . ?
F8SO C5SO C6SO 111.0(12) . . ?
F7SO C5SO C6SO 109.7(12) . . ?
O3SO C6SO C5SO 109.1(10) . . ?
O3SO C6SO H6S1 109.9 . . ?
C5SO C6SO H6S1 109.9 . . ?
O3SO C6SO H6S2 109.9 . . ?
C5SO C6SO H6S2 109.9 . . ?
H6S1 C6SO H6S2 108.3 . . ?
C6SO O3SO H3SO 109.5 . . ?
F11S C7SO F10S 109.2(18) . . ?
F11S C7SO F12S 102.5(18) . . ?
F10S C7SO F12S 104(2) . . ?
F11S C7SO C8SO 112(3) . . ?
F10S C7SO C8SO 115.7(15) . . ?
F12S C7SO C8SO 112.1(18) . . ?
O4SO C8SO C7SO 106(2) . . ?
O4SO C8SO H8S1 110.6 . . ?
C7SO C8SO H8S1 110.6 . . ?
O4SO C8SO H8S2 110.6 . . ?
C7SO C8SO H8S2 110.6 . . ?
H8S1 C8SO H8S2 108.8 . . ?
C8SO O4SO H4SO 109.5 . . ?


####################################################################### 
# 
# 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_TBU4_C11
_audit_block_doi                 10.5517/cc13wm6t
_database_code_depnum_ccdc_archive 'CCDC 1039436'
_audit_update_record             
;
2015-09-09 deposited with the CCDC.
2015-09-29 downloaded from the CCDC.
;

_audit_creation_date             2015-09-03T13:37:17-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_sum            'C89.1 H128.9 F3.9 K0.10 N O16.3'
_chemical_formula_weight         1552.83

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

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_Int_Tables_number      60
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'

_cell_length_a                   22.509(1)
_cell_length_b                   22.972(2)
_cell_length_c                   35.249(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     18226(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_theta_min      6.57
_cell_measurement_theta_max      26.387
_cell_measurement_wavelength     0.8

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

_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_F_000             6635
_exptl_crystal_colour            colorless
_exptl_crystal_description       spear-shaped

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

_exptl_absorpt_coefficient_mu    0.07
_exptl_absorpt_correction_type   none
_shelx_estimated_absorpt_T_min   0.992
_shelx_estimated_absorpt_T_max   0.999

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.8
_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  0.0814
_diffrn_reflns_av_unetI/netI     0.0599
_diffrn_reflns_number            62295
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_theta_min         6.57
_diffrn_reflns_theta_max         26.387
_diffrn_reflns_theta_full        26.387
_diffrn_measured_fraction_theta_full 0.964
_diffrn_measured_fraction_theta_max 0.964
_diffrn_reflns_Laue_measured_fraction_full 0.964
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_point_group_measured_fraction_full 0.964
_diffrn_reflns_point_group_measured_fraction_max 0.964
_reflns_Friedel_coverage         0
_reflns_number_total             12628
_reflns_number_gt                8637
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'Elettra XRD1 Data Collection SW'
_computing_structure_solution    
'SIR2011, updated version of SIR2008 (Burla et al., 2007)'
_computing_molecular_graphics    Pymol
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'

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

_atom_sites_solution_hydrogens   geom

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

_refine_special_details          
;
In the asymmetric unit of the crystal a molecule of calixarene and half 
molecule of the undecyldiammonium guest were found. In the asymmetric unit 
there are also solvent molecules of trifluoroethanol highly disordered.
At the end of the refinement cycles, their contribute to the difrraction
has been removed using the function SQUEEZE of PLATON. The PLATON report
counted in the void space of the cell (1966.9 A\3, equal to 10% of 
the cell volume) 512 electrons, that can be ascribed to 10 molecules of TFE.
The overall structure is affected by severe disorder. In particular the guest 
has been found disordered over two orientations refined at 0.5/0.5 of 
partial occupancy. The calixarene moiety shows disorder both on the 
substituents of the upper rim and on those at the lower one. At the upper rim
one t-butyl group has been refined in two orientations with 0.65/0.35 of 
partial occupancy. On the other hand at the lower rim three pendant chains
have been refined in two orientations at 0.85/0.15, 0.6/0.4, 0.55/0.45, 
of partial occupancy, respectively. The carboxylate moiety has been found 
disordered over three positions refined at 0.5/0.4/0.1 of partial occupancy.
Furthermore in the "cryptand-like" binding site of the calixarene a 
residual positive electron density peak of 1.2e/A\3 has been attributed 
to the presence of a K+ ion refined at 0.1 of partial occupancy.
Due to the high level of disorder several restraints have been applied both on 
the geometrical (DFIX, DANG, SADI, FLAT) and on the thermal parameters 
(SIMU, ISOR).
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1940P)²+26.6113P] 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       0.0129(15)
_refine_ls_number_reflns         12628
_refine_ls_number_parameters     1126
_refine_ls_number_restraints     226
_refine_ls_R_factor_all          0.1579
_refine_ls_R_factor_gt           0.1251
_refine_ls_wR_factor_ref         0.3592
_refine_ls_wR_factor_gt          0.3275
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_restrained_S_all      0.993
_refine_ls_shift/su_max          0.022
_refine_ls_shift/su_mean         0.008
_refine_diff_density_max         0.021
_refine_diff_density_min         -0.356
_refine_diff_density_rms         0.054

#----------------------------------------------------------------------------#
#                   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 0.0043 0.0021 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0082 0.0043 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0143 0.0079 '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'
K K 0.2357 0.3152 '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 0.0643(2) 0.0625(3) 0.3673(2) 0.0870(17) Uani 1 1 d . U . . .
C1B C 0.0569(2) 0.1052(3) 0.3946(2) 0.0901(17) Uani 1 1 d . U . . .
H1B H 0.0176 0.1161 0.4013 0.108 Uiso 1 1 calc R U . . .
C1C C 0.1041(2) 0.1332(2) 0.41295(16) 0.0757(15) Uani 1 1 d . . . . .
C1D C 0.1610(2) 0.1148(2) 0.40366(16) 0.0726(14) Uani 1 1 d . . . . .
C1E C 0.1710(2) 0.0734(2) 0.37497(17) 0.0712(14) Uani 1 1 d . . . . .
C1F C 0.1217(2) 0.0481(2) 0.35779(18) 0.0790(15) Uani 1 1 d . . . . .
H1F H 0.128 0.0197 0.3387 0.095 Uiso 1 1 calc R U . . .
C1O C 0.0112(3) 0.0307(3) 0.3507(3) 0.115(3) Uani 1 1 d D . . . .
C1PB C -0.0475(3) 0.0646(5) 0.3571(4) 0.188(5) Uani 1 1 d D . . . .
H1P1 H -0.0502 0.0766 0.3837 0.282 Uiso 1 1 calc R U . . .
H1P2 H -0.0812 0.0396 0.3507 0.282 Uiso 1 1 calc R U . . .
H1P3 H -0.048 0.0992 0.3408 0.282 Uiso 1 1 calc R U . . .
C1QB C 0.0213(5) 0.0180(6) 0.3088(3) 0.187(6) Uani 1 1 d D . . . .
H1Q1 H 0.0219 0.0546 0.2946 0.281 Uiso 1 1 calc R U . . .
H1Q2 H -0.0109 -0.0068 0.2993 0.281 Uiso 1 1 calc R U . . .
H1Q3 H 0.0594 -0.0021 0.3056 0.281 Uiso 1 1 calc R U . . .
C1R C 0.0042(3) -0.0278(3) 0.3727(2) 0.119(3) Uani 1 1 d D . . . .
H1R1 H -0.0299 -0.0493 0.3627 0.178 Uiso 0.85 1 calc R U P A 1
H1R2 H 0.0403 -0.0511 0.3697 0.178 Uiso 0.85 1 calc R U P A 1
H1R3 H -0.0022 -0.0196 0.3997 0.178 Uiso 0.85 1 calc R U P A 1
H1R4 H -0.0299 -0.0493 0.3627 0.178 Uiso 0.15 1 calc R U P B 2
H1R5 H 0.0403 -0.0511 0.3697 0.178 Uiso 0.15 1 calc R U P B 2
H1R6 H -0.0022 -0.0196 0.3997 0.178 Uiso 0.15 1 calc R U P B 2
C1Z C 0.2331(2) 0.0556(2) 0.36320(16) 0.0726(14) Uani 1 1 d . . . . .
H1Z1 H 0.2328 0.0135 0.3573 0.087 Uiso 1 1 calc R U . . .
H1Z2 H 0.2601 0.0615 0.3851 0.087 Uiso 1 1 calc R U . . .
C1H C 0.2279(3) 0.1210(3) 0.4569(2) 0.110(2) Uani 1 1 d D U . . .
H1H1 H 0.248 0.1557 0.4675 0.132 Uiso 1 1 calc R U . C 1
H1H2 H 0.1896 0.1185 0.4706 0.132 Uiso 1 1 calc R U . C 1
C1IA C 0.2588(7) 0.0772(7) 0.4714(5) 0.102(3) Uani 0.5 1 d . U P D 1
O1LA O 0.2802(3) 0.0437(3) 0.4482(3) 0.088(2) Uani 0.5 1 d . . P D 1
O1MA O 0.2722(6) 0.0734(6) 0.5058(3) 0.134(4) Uani 0.5 1 d . U P D 1
C1IB C 0.2133(8) 0.1177(8) 0.4933(6) 0.123(4) Uiso 0.4 1 d D U P D 2
O1LB O 0.1715(9) 0.1530(9) 0.5017(6) 0.187(7) Uiso 0.4 1 d D U P D 2
O1MB O 0.2425(9) 0.0808(9) 0.5133(6) 0.153(6) Uiso 0.4 1 d D U P D 2
O1MC O 0.315(2) 0.113(2) 0.4911(11) 0.106(13) Uiso 0.1 1 d D . P D 3
C1IC C 0.2903(8) 0.1351(14) 0.4618(10) 0.13(3) Uiso 0.1 1 d D . P D 3
O1LC O 0.3197(17) 0.1686(16) 0.4398(10) 0.091(11) Uiso 0.1 1 d D . P D 3
C2A C 0.2496(3) 0.1165(3) 0.26279(17) 0.0867(16) Uani 1 1 d . . . . .
C2B C 0.2277(3) 0.0893(2) 0.29489(18) 0.0822(15) Uani 1 1 d . . . . .
H2B H 0.1901 0.0707 0.2935 0.099 Uiso 1 1 calc R U . . .
C2C C 0.2587(2) 0.08802(19) 0.32915(15) 0.0656(12) Uani 1 1 d . . . . .
C2D C 0.3142(2) 0.11398(19) 0.33021(15) 0.0645(12) Uani 1 1 d . . . . .
C2E C 0.3362(2) 0.1449(2) 0.29902(16) 0.0692(13) Uani 1 1 d . . . . .
C2F C 0.3036(3) 0.1452(2) 0.26597(16) 0.0769(14) Uani 1 1 d . . . . .
H2F H 0.3185 0.1657 0.2446 0.092 Uiso 1 1 calc R U . . .
C2H C 0.3721(2) 0.0570(2) 0.37389(19) 0.0828(16) Uani 1 1 d . . . . .
H2H1 H 0.3484 0.0267 0.3609 0.099 Uiso 1 1 calc R U . . .
H2H2 H 0.3654 0.0522 0.4015 0.099 Uiso 1 1 calc R U . . .
C2I C 0.4370(3) 0.0451(3) 0.3659(2) 0.104(2) Uani 1 1 d . . . . .
C2N C 0.5337(3) 0.0876(4) 0.3498(3) 0.134(3) Uani 1 1 d . U . . .
C2O C 0.5506(3) 0.1504(4) 0.3441(4) 0.169(4) Uani 1 1 d . . . . .
H2O1 H 0.526 0.1674 0.324 0.254 Uiso 1 1 calc R U . . .
H2O2 H 0.5926 0.1529 0.3368 0.254 Uiso 1 1 calc R U . . .
H2O3 H 0.5443 0.1719 0.3678 0.254 Uiso 1 1 calc R U . . .
C2P C 0.5427(4) 0.0515(6) 0.3153(5) 0.229(7) Uani 1 1 d . U . . .
H2P1 H 0.5852 0.0488 0.3098 0.343 Uiso 1 1 calc R U . . .
H2P2 H 0.5266 0.0125 0.3197 0.343 Uiso 1 1 calc R U . . .
H2P3 H 0.5221 0.0695 0.2938 0.343 Uiso 1 1 calc R U . . .
C2Q C 0.5645(4) 0.0640(4) 0.3849(4) 0.177(5) Uani 1 1 d . . . . .
H2Q1 H 0.5553 0.089 0.4067 0.265 Uiso 1 1 calc R U . . .
H2Q2 H 0.6075 0.0635 0.3808 0.265 Uiso 1 1 calc R U . . .
H2Q3 H 0.5505 0.0244 0.39 0.265 Uiso 1 1 calc R U . . .
C2R C 0.2201(4) 0.1131(4) 0.2233(2) 0.123(3) Uani 1 1 d . . . . .
C2S C 0.2059(4) 0.1739(5) 0.2086(2) 0.146(4) Uani 1 1 d . . . . .
H2S1 H 0.2424 0.1971 0.2077 0.219 Uiso 0.5 1 calc R U P E 1
H2S2 H 0.1889 0.1712 0.1831 0.219 Uiso 0.5 1 calc R U P E 1
H2S3 H 0.1773 0.1926 0.2257 0.219 Uiso 0.5 1 calc R U P E 1
H2S4 H 0.2424 0.1971 0.2077 0.219 Uiso 0.5 1 calc R U P F 2
H2S5 H 0.1889 0.1712 0.1831 0.219 Uiso 0.5 1 calc R U P F 2
H2S6 H 0.1773 0.1926 0.2257 0.219 Uiso 0.5 1 calc R U P F 2
C2T C 0.2652(5) 0.0864(4) 0.1939(2) 0.142(3) Uani 1 1 d . . . . .
H2T1 H 0.2459 0.0831 0.169 0.213 Uiso 1 1 calc R U . . .
H2T2 H 0.2776 0.0477 0.2025 0.213 Uiso 1 1 calc R U . . .
H2T3 H 0.3 0.1117 0.1918 0.213 Uiso 1 1 calc R U . . .
C2U C 0.1645(6) 0.0748(7) 0.2253(3) 0.227(8) Uani 1 1 d . . . . .
H2U1 H 0.1311 0.0978 0.235 0.341 Uiso 1 1 calc R U . . .
H2U2 H 0.1719 0.0418 0.2422 0.341 Uiso 1 1 calc R U . . .
H2U3 H 0.1548 0.0603 0.1999 0.341 Uiso 1 1 calc R U . . .
C2Z C 0.3957(2) 0.1759(2) 0.30020(18) 0.0801(15) Uani 1 1 d . . . . .
H2Z1 H 0.413 0.1719 0.3259 0.096 Uiso 1 1 calc R U . . .
H2Z2 H 0.4232 0.1571 0.282 0.096 Uiso 1 1 calc R U . . .
C3A C 0.3906(3) 0.3180(3) 0.24355(19) 0.0948(18) Uani 1 1 d . . . . .
C3B C 0.3736(3) 0.3557(3) 0.27238(19) 0.0884(17) Uani 1 1 d . . . . .
H3B H 0.3686 0.3958 0.2664 0.106 Uiso 1 1 calc R U . . .
C3C C 0.3634(2) 0.3379(2) 0.30930(15) 0.0713(13) Uani 1 1 d . . . . .
C3D C 0.3730(2) 0.2798(2) 0.31757(14) 0.0647(12) Uani 1 1 d . . . . .
C3E C 0.3903(2) 0.2395(2) 0.29058(16) 0.0707(13) Uani 1 1 d . . . . .
C3F C 0.3994(3) 0.2601(3) 0.25363(17) 0.0854(16) Uani 1 1 d . . . . .
H3F H 0.4119 0.2334 0.2347 0.103 Uiso 1 1 calc R U . . .
C3HA C 0.4130(3) 0.2626(4) 0.3789(2) 0.0814(19) Uani 0.85 1 d . . P D 1
H3H1 H 0.4255 0.3034 0.383 0.098 Uiso 0.85 1 calc R U P D 1
H3H2 H 0.4462 0.2413 0.3669 0.098 Uiso 0.85 1 calc R U P D 1
C3IA C 0.3981(3) 0.2356(3) 0.41527(19) 0.0780(17) Uani 0.85 1 d . . P D 1
O3LA O 0.3473(2) 0.2219(2) 0.42437(13) 0.0871(13) Uani 0.85 1 d . . P D 1
O3MA O 0.4464(2) 0.2279(2) 0.43563(15) 0.1065(17) Uani 0.85 1 d D . P D 1
C3NA C 0.4440(4) 0.2009(4) 0.4740(2) 0.122(3) Uani 0.85 1 d D . P D 1
C3OA C 0.4237(5) 0.1384(3) 0.4698(3) 0.127(3) Uani 0.85 1 d D . P D 1
H3O1 H 0.4219 0.12 0.4948 0.191 Uiso 0.85 1 calc R U P D 1
H3O2 H 0.3842 0.1375 0.4581 0.191 Uiso 0.85 1 calc R U P D 1
H3O3 H 0.4519 0.1171 0.4537 0.191 Uiso 0.85 1 calc R U P D 1
C3PA C 0.5101(6) 0.2037(6) 0.4855(3) 0.180(6) Uani 0.85 1 d D . P D 1
H3P1 H 0.515 0.1869 0.5109 0.27 Uiso 0.85 1 calc R U P D 1
H3P2 H 0.5339 0.1816 0.4673 0.27 Uiso 0.85 1 calc R U P D 1
H3P3 H 0.5232 0.2443 0.4858 0.27 Uiso 0.85 1 calc R U P D 1
C3QA C 0.4059(7) 0.2387(5) 0.4994(2) 0.174(6) Uani 0.85 1 d D . P D 1
H3Q1 H 0.4038 0.2214 0.5248 0.261 Uiso 0.85 1 calc R U P D 1
H3Q2 H 0.4233 0.2777 0.5011 0.261 Uiso 0.85 1 calc R U P D 1
H3Q3 H 0.3657 0.2415 0.4887 0.261 Uiso 0.85 1 calc R U P D 1
C3HB C 0.4157(12) 0.2316(14) 0.3689(10) 0.065(11) Uiso 0.15 1 d D . P D 2
H3H3 H 0.4468 0.2289 0.349 0.078 Uiso 0.15 1 calc R U P D 2
H3H4 H 0.4068 0.1922 0.3786 0.078 Uiso 0.15 1 calc R U P D 2
C3IB C 0.4334(15) 0.2723(13) 0.4001(10) 0.058(7) Uiso 0.15 1 d D . P D 2
O3LB O 0.4029(15) 0.3068(15) 0.4160(10) 0.116(10) Uiso 0.15 1 d . . P D 2
O3MB O 0.4933(12) 0.2669(12) 0.4087(8) 0.091(7) Uiso 0.15 1 d D . P D 2
C3NB C 0.533(2) 0.298(2) 0.4354(14) 0.18(3) Uiso 0.15 1 d D . P D 2
C3OB C 0.588(3) 0.268(3) 0.424(2) 0.19(3) Uiso 0.15 1 d D . P D 2
H3O4 H 0.5876 0.2282 0.4335 0.289 Uiso 0.15 1 calc R U P D 2
H3O5 H 0.592 0.2686 0.3966 0.289 Uiso 0.15 1 calc R U P D 2
H3O6 H 0.6225 0.2888 0.4354 0.289 Uiso 0.15 1 calc R U P D 2
C3PB C 0.507(3) 0.282(4) 0.4728(19) 0.19(3) Uiso 0.15 1 d D . P D 2
H3P4 H 0.5137 0.2401 0.4772 0.285 Uiso 0.15 1 calc R U P D 2
H3P5 H 0.5266 0.3043 0.4929 0.285 Uiso 0.15 1 calc R U P D 2
H3P6 H 0.4645 0.29 0.4728 0.285 Uiso 0.15 1 calc R U P D 2
C3QB C 0.528(3) 0.360(3) 0.424(2) 0.17(3) Uiso 0.15 1 d D . P D 2
H3Q4 H 0.4897 0.3754 0.4323 0.253 Uiso 0.15 1 calc R U P D 2
H3Q5 H 0.5604 0.3823 0.4346 0.253 Uiso 0.15 1 calc R U P D 2
H3Q6 H 0.5298 0.362 0.3958 0.253 Uiso 0.15 1 calc R U P D 2
C3R C 0.3965(4) 0.3376(3) 0.2014(2) 0.119(3) Uani 1 1 d . . . . .
C3S C 0.3512(5) 0.3031(5) 0.1768(3) 0.155(4) Uani 1 1 d . . . . .
H3S1 H 0.3536 0.3165 0.1505 0.233 Uiso 1 1 calc R U . . .
H3S2 H 0.311 0.3095 0.1866 0.233 Uiso 1 1 calc R U . . .
H3S3 H 0.3607 0.2615 0.1779 0.233 Uiso 1 1 calc R U . . .
C3T C 0.3773(4) 0.3989(4) 0.1952(2) 0.134(3) Uani 1 1 d . . . . .
H3T1 H 0.4026 0.4252 0.21 0.202 Uiso 1 1 calc R U . . .
H3T2 H 0.3359 0.4034 0.2032 0.202 Uiso 1 1 calc R U . . .
H3T3 H 0.3807 0.4085 0.1682 0.202 Uiso 1 1 calc R U . . .
C3U C 0.4594(4) 0.3279(6) 0.1892(3) 0.171(5) Uani 1 1 d . . . . .
H3U1 H 0.4863 0.3489 0.2063 0.257 Uiso 1 1 calc R U . . .
H3U2 H 0.4646 0.3424 0.1632 0.257 Uiso 1 1 calc R U . . .
H3U3 H 0.4684 0.2862 0.19 0.257 Uiso 1 1 calc R U . . .
C3Z C 0.3421(3) 0.3804(2) 0.33790(19) 0.0871(16) Uani 1 1 d . . . . .
H3Z1 H 0.3616 0.4183 0.3331 0.105 Uiso 1 1 calc R U . . .
H3Z2 H 0.3547 0.367 0.3634 0.105 Uiso 1 1 calc R U . . .
C4A C 0.1831(3) 0.4096(2) 0.30432(15) 0.0722(14) Uani 1 1 d . . . . .
C4B C 0.1534(3) 0.4060(2) 0.33807(15) 0.0730(14) Uani 1 1 d . . . . .
H4B H 0.1116 0.4119 0.3381 0.088 Uiso 1 1 calc R U . . .
C4C C 0.1815(3) 0.39401(19) 0.37246(15) 0.0718(14) Uani 1 1 d . . . . .
C4D C 0.2425(3) 0.38592(18) 0.37201(15) 0.0699(14) Uani 1 1 d . . . . .
C4E C 0.2742(2) 0.3895(2) 0.33811(16) 0.0738(14) Uani 1 1 d . . . . .
C4F C 0.2442(3) 0.4014(2) 0.30485(15) 0.0746(14) Uani 1 1 d . . . . .
H4F H 0.2659 0.404 0.2818 0.089 Uiso 1 1 calc R U . . .
C4HA C 0.3066(6) 0.4281(5) 0.4191(4) 0.052(3) Uiso 0.4 1 d . . P D 1
H4H1 H 0.3355 0.4412 0.3997 0.062 Uiso 0.4 1 calc R U P D 1
H4H2 H 0.2786 0.4603 0.4245 0.062 Uiso 0.4 1 calc R U P D 1
O4LA O 0.3333(6) 0.3627(5) 0.4708(4) 0.119(4) Uiso 0.4 1 d D . P D 1
O4MA O 0.3625(6) 0.4608(6) 0.4668(4) 0.094(4) Uiso 0.4 1 d D . P D 1
C4NA C 0.3865(9) 0.4606(9) 0.5053(6) 0.124(8) Uiso 0.4 1 d D . P D 1
C4OA C 0.4400(10) 0.4228(11) 0.5029(7) 0.114(8) Uiso 0.4 1 d D . P D 1
H4O1 H 0.4589 0.4204 0.5279 0.171 Uiso 0.4 1 calc R U P D 1
H4O2 H 0.4283 0.3837 0.4947 0.171 Uiso 0.4 1 calc R U P D 1
H4O3 H 0.4681 0.4393 0.4846 0.171 Uiso 0.4 1 calc R U P D 1
C4PA C 0.4061(11) 0.5240(10) 0.5078(8) 0.133(8) Uiso 0.4 1 d D . P D 1
H4P1 H 0.4238 0.5314 0.5327 0.2 Uiso 0.4 1 calc R U P D 1
H4P2 H 0.4355 0.532 0.488 0.2 Uiso 0.4 1 calc R U P D 1
H4P3 H 0.3716 0.5495 0.5042 0.2 Uiso 0.4 1 calc R U P D 1
C4QA C 0.3473(11) 0.4367(11) 0.5355(6) 0.140(7) Uiso 0.4 1 d D . P D 1
H4Q1 H 0.3679 0.4388 0.56 0.21 Uiso 0.4 1 calc R U P D 1
H4Q2 H 0.3106 0.4595 0.5367 0.21 Uiso 0.4 1 calc R U P D 1
H4Q3 H 0.3378 0.3961 0.5297 0.21 Uiso 0.4 1 calc R U P D 1
C4HB C 0.2796(8) 0.4126(6) 0.4323(4) 0.116(5) Uani 0.6 1 d . . P D 2
H4H3 H 0.2473 0.4088 0.4512 0.14 Uiso 0.6 1 calc R U P D 2
H4H4 H 0.2757 0.4513 0.4202 0.14 Uiso 0.6 1 calc R U P D 2
O4LB O 0.3701(5) 0.3760(7) 0.4401(5) 0.203(6) Uani 0.6 1 d . U P D 2
O4MB O 0.3408(4) 0.4447(4) 0.4798(2) 0.101(2) Uani 0.6 1 d D . P D 2
C4NB C 0.3976(10) 0.4598(7) 0.4964(5) 0.190(6) Uani 0.6 1 d D U P D 2
C4OB C 0.4249(12) 0.4102(8) 0.5164(7) 0.189(7) Uani 0.6 1 d D U P D 2
H4O4 H 0.4631 0.4223 0.5272 0.284 Uiso 0.6 1 calc R U P D 2
H4O5 H 0.3985 0.3972 0.5368 0.284 Uiso 0.6 1 calc R U P D 2
H4O6 H 0.4313 0.3782 0.4984 0.284 Uiso 0.6 1 calc R U P D 2
C4PB C 0.3807(11) 0.5005(9) 0.5280(6) 0.191(6) Uani 0.6 1 d D U P D 2
H4P4 H 0.4166 0.5134 0.5412 0.286 Uiso 0.6 1 calc R U P D 2
H4P5 H 0.3599 0.5343 0.5174 0.286 Uiso 0.6 1 calc R U P D 2
H4P6 H 0.3546 0.4802 0.5458 0.286 Uiso 0.6 1 calc R U P D 2
C4QB C 0.4241(10) 0.5001(9) 0.4673(7) 0.205(7) Uani 0.6 1 d D U P D 2
H4Q4 H 0.4633 0.5132 0.4759 0.308 Uiso 0.6 1 calc R U P D 2
H4Q5 H 0.4281 0.4795 0.4431 0.308 Uiso 0.6 1 calc R U P D 2
H4Q6 H 0.3981 0.534 0.4639 0.308 Uiso 0.6 1 calc R U P D 2
C4SA C 0.1289(6) 0.4925(4) 0.2720(4) 0.049(3) Uiso 0.35 1 d D . P G 1
H4S1 H 0.1078 0.5048 0.249 0.074 Uiso 0.35 1 calc R U P G 1
H4S2 H 0.1023 0.4955 0.2939 0.074 Uiso 0.35 1 calc R U P G 1
H4S3 H 0.1636 0.5175 0.2759 0.074 Uiso 0.35 1 calc R U P G 1
C4TA C 0.1879(9) 0.4229(9) 0.2299(5) 0.083(6) Uiso 0.35 1 d D . P G 1
H4T1 H 0.1633 0.4344 0.2082 0.125 Uiso 0.35 1 calc R U P G 1
H4T2 H 0.2221 0.4492 0.2318 0.125 Uiso 0.35 1 calc R U P G 1
H4T3 H 0.2019 0.3829 0.2263 0.125 Uiso 0.35 1 calc R U P G 1
C4UA C 0.0948(8) 0.3844(9) 0.2633(7) 0.090(7) Uiso 0.35 1 d D . P G 1
H4U1 H 0.0728 0.3938 0.2401 0.135 Uiso 0.35 1 calc R U P G 1
H4U2 H 0.1087 0.344 0.2621 0.135 Uiso 0.35 1 calc R U P G 1
H4U3 H 0.0687 0.3891 0.2854 0.135 Uiso 0.35 1 calc R U P G 1
C4SB C 0.1720(10) 0.4860(8) 0.2540(5) 0.202(9) Uani 0.65 1 d D U P G 2
H4S4 H 0.2154 0.4875 0.2559 0.304 Uiso 0.65 1 calc R U P G 2
H4S5 H 0.1601 0.4922 0.2276 0.304 Uiso 0.65 1 calc R U P G 2
H4S6 H 0.1545 0.5164 0.27 0.304 Uiso 0.65 1 calc R U P G 2
C4TB C 0.1774(5) 0.3912(9) 0.2342(3) 0.165(7) Uani 0.65 1 d D U P G 2
H4T4 H 0.2201 0.399 0.2327 0.247 Uiso 0.65 1 calc R U P G 2
H4T5 H 0.1709 0.3495 0.2387 0.247 Uiso 0.65 1 calc R U P G 2
H4T6 H 0.1584 0.4025 0.2103 0.247 Uiso 0.65 1 calc R U P G 2
C4UB C 0.0847(4) 0.4119(6) 0.2673(3) 0.085(3) Uani 0.65 1 d D . P G 2
H4U4 H 0.0791 0.3721 0.2767 0.128 Uiso 0.65 1 calc R U P G 2
H4U5 H 0.0635 0.4392 0.2839 0.128 Uiso 0.65 1 calc R U P G 2
H4U6 H 0.069 0.415 0.2415 0.128 Uiso 0.65 1 calc R U P G 2
C4I C 0.3352(3) 0.4101(3) 0.4516(2) 0.104(2) Uani 1 1 d D . . . .
C4R C 0.1501(3) 0.4266(2) 0.26723(16) 0.0941(19) Uani 1 1 d D U . . .
C4Z C 0.1453(3) 0.3917(3) 0.40886(16) 0.0918(19) Uani 1 1 d . . . . .
H4Z1 H 0.1229 0.4286 0.4116 0.11 Uiso 1 1 calc R U . . .
H4Z2 H 0.1727 0.3884 0.4307 0.11 Uiso 1 1 calc R U . . .
C5A C 0.0056(3) 0.3012(3) 0.39020(19) 0.102(2) Uani 1 1 d . . . . .
C5B C 0.0459(3) 0.3470(3) 0.39325(18) 0.097(2) Uani 1 1 d . . . . .
H5B H 0.0349 0.384 0.3835 0.116 Uiso 1 1 calc R U . . .
C5C C 0.1015(3) 0.3408(3) 0.40986(15) 0.0875(18) Uani 1 1 d . . . . .
C5D C 0.1162(3) 0.2871(3) 0.42606(14) 0.0811(16) Uani 1 1 d . . . . .
C5E C 0.0768(3) 0.2407(3) 0.42407(16) 0.0841(17) Uani 1 1 d . . . . .
C5F C 0.0223(3) 0.2479(3) 0.40582(18) 0.0961(19) Uani 1 1 d . . . . .
H5F H -0.004 0.2157 0.404 0.115 Uiso 1 1 calc R U . . .
C5HA C 0.2029(6) 0.3098(5) 0.4727(3) 0.070(3) Uiso 0.45 1 d . . P D 1
H5H1 H 0.2447 0.3156 0.4649 0.084 Uiso 0.45 1 calc R U P D 1
H5H2 H 0.1847 0.3487 0.4757 0.084 Uiso 0.45 1 calc R U P D 1
O5LA O 0.1715(5) 0.2365(4) 0.5144(3) 0.118(3) Uiso 0.45 1 d D . P D 1
O5MA O 0.2330(6) 0.3058(5) 0.5354(4) 0.108(4) Uiso 0.45 1 d D . P D 1
C5NA C 0.2346(14) 0.2882(14) 0.5760(7) 0.29(3) Uiso 0.45 1 d D . P D 1
C5QA C 0.2765(13) 0.3341(11) 0.5949(8) 0.177(9) Uiso 0.45 1 d D . P D 1
H5Q1 H 0.2801 0.3257 0.6221 0.266 Uiso 0.45 1 calc R U P D 1
H5Q2 H 0.3158 0.3323 0.5831 0.266 Uiso 0.45 1 calc R U P D 1
H5Q3 H 0.2598 0.3731 0.5915 0.266 Uiso 0.45 1 calc R U P D 1
C5OA C 0.2743(16) 0.2336(13) 0.5716(11) 0.186(18) Uiso 0.45 1 d D . P D 1
H5O1 H 0.2804 0.2155 0.5965 0.279 Uiso 0.45 1 calc R U P D 1
H5O2 H 0.2548 0.2057 0.5546 0.279 Uiso 0.45 1 calc R U P D 1
H5O3 H 0.3127 0.2449 0.5608 0.279 Uiso 0.45 1 calc R U P D 1
C5PA C 0.1721(13) 0.2945(17) 0.5914(11) 0.228(14) Uiso 0.45 1 d D . P D 1
H5P1 H 0.1714 0.2833 0.6182 0.342 Uiso 0.45 1 calc R U P D 1
H5P2 H 0.1592 0.3351 0.5888 0.342 Uiso 0.45 1 calc R U P D 1
H5P3 H 0.1452 0.2692 0.577 0.342 Uiso 0.45 1 calc R U P D 1
C5HB C 0.1558(7) 0.2973(7) 0.4833(3) 0.112(4) Uani 0.55 1 d . . P D 2
H5H3 H 0.149 0.3398 0.4843 0.134 Uiso 0.55 1 calc R U P D 2
H5H4 H 0.1189 0.2775 0.4915 0.134 Uiso 0.55 1 calc R U P D 2
O5LB O 0.2509(4) 0.2716(6) 0.4891(3) 0.158(4) Uani 0.55 1 d D . P D 2
O5MB O 0.1986(4) 0.3000(4) 0.53994(17) 0.080(2) Uani 0.55 1 d . . P D 2
C5NB C 0.2430(7) 0.2948(6) 0.5717(4) 0.119(5) Uani 0.55 1 d D U P D 2
C5OB C 0.2499(10) 0.2296(6) 0.5801(5) 0.122(5) Uani 0.55 1 d D U P D 2
H5O4 H 0.2678 0.2101 0.5582 0.183 Uiso 0.55 1 calc R U P D 2
H5O5 H 0.2755 0.2245 0.6024 0.183 Uiso 0.55 1 calc R U P D 2
H5O6 H 0.2108 0.2126 0.5853 0.183 Uiso 0.55 1 calc R U P D 2
C5PB C 0.2968(9) 0.3349(10) 0.5587(6) 0.173(6) Uani 0.55 1 d D U P D 2
H5P4 H 0.3258 0.3378 0.5793 0.26 Uiso 0.55 1 calc R U P D 2
H5P5 H 0.2818 0.3738 0.5524 0.26 Uiso 0.55 1 calc R U P D 2
H5P6 H 0.3158 0.3178 0.5363 0.26 Uiso 0.55 1 calc R U P D 2
C5QB C 0.2161(9) 0.3252(9) 0.6043(4) 0.142(5) Uani 0.55 1 d D U P D 2
H5Q4 H 0.2431 0.3233 0.626 0.213 Uiso 0.55 1 calc R U P D 2
H5Q5 H 0.2089 0.366 0.5976 0.213 Uiso 0.55 1 calc R U P D 2
H5Q6 H 0.1783 0.3065 0.6109 0.213 Uiso 0.55 1 calc R U P D 2
C5I C 0.2021(3) 0.2821(3) 0.5069(2) 0.102(2) Uani 1 1 d D . . . .
C5R C -0.0543(3) 0.3097(4) 0.3698(2) 0.121(3) Uani 1 1 d D . . . .
C5S C -0.0901(4) 0.3539(5) 0.3935(4) 0.179(5) Uani 1 1 d . . . . .
H5S1 H -0.1314 0.3544 0.3847 0.269 Uiso 1 1 calc R U . . .
H5S2 H -0.0727 0.3927 0.3905 0.269 Uiso 1 1 calc R U . . .
H5S3 H -0.0889 0.3426 0.4203 0.269 Uiso 1 1 calc R U . . .
C5T C -0.0891(4) 0.2562(5) 0.3687(3) 0.169(4) Uani 1 1 d D . . . .
H5T1 H -0.1266 0.2634 0.3553 0.253 Uiso 1 1 calc R U . . .
H5T2 H -0.0976 0.2433 0.3946 0.253 Uiso 1 1 calc R U . . .
H5T3 H -0.0666 0.226 0.3553 0.253 Uiso 1 1 calc R U . . .
C5U C -0.0433(4) 0.3357(7) 0.3311(3) 0.196(6) Uani 1 1 d . . . . .
H5U1 H -0.0242 0.3066 0.3148 0.293 Uiso 1 1 calc R U . . .
H5U2 H -0.0173 0.3697 0.3335 0.293 Uiso 1 1 calc R U . . .
H5U3 H -0.0812 0.3476 0.3198 0.293 Uiso 1 1 calc R U . . .
C5Z C 0.0932(3) 0.1817(3) 0.44193(17) 0.0926(18) Uani 1 1 d . . . . .
H5Z1 H 0.1295 0.1867 0.4575 0.111 Uiso 1 1 calc R U . . .
H5Z2 H 0.0607 0.1696 0.4591 0.111 Uiso 1 1 calc R U . . .
O1G O 0.21093(16) 0.13947(14) 0.42081(10) 0.0781(10) Uani 1 1 d . . . . .
O2G O 0.34904(15) 0.11257(13) 0.36297(10) 0.0721(9) Uani 1 1 d . . . . .
O2L O 0.4563(2) -0.0030(2) 0.3675(3) 0.169(3) Uani 1 1 d . . . . .
O2M O 0.46849(18) 0.09099(19) 0.35763(15) 0.1045(14) Uani 1 1 d . . . . .
O3G O 0.36175(13) 0.26102(15) 0.35466(9) 0.0683(9) Uani 1 1 d D . . . .
O4G O 0.27196(19) 0.37114(15) 0.40524(10) 0.0857(11) Uani 1 1 d . . . . .
O5G O 0.1718(2) 0.27877(17) 0.44253(10) 0.0946(13) Uani 1 1 d . . . . .
N6AA N 0.2466(12) 0.2396(14) 0.3730(6) 0.071(6) Uani 0.5 1 d D . P H 1
H6A1 H 0.2316 0.2664 0.3895 0.107 Uiso 0.5 1 calc R U P H 1
H6A2 H 0.2863 0.2456 0.3702 0.107 Uiso 0.5 1 calc R U P H 1
H6A3 H 0.2401 0.2032 0.3823 0.107 Uiso 0.5 1 calc R U P H 1
C6BA C 0.2160(8) 0.2459(15) 0.3348(7) 0.066(5) Uani 0.5 1 d D . P H 1
H6B1 H 0.2147 0.2876 0.3277 0.079 Uiso 0.5 1 calc R U P H 1
H6B2 H 0.2393 0.2251 0.3153 0.079 Uiso 0.5 1 calc R U P H 1
C6CA C 0.1540(8) 0.2223(8) 0.3355(5) 0.073(5) Uani 0.5 1 d D . P H 1
H6C1 H 0.156 0.1803 0.3419 0.088 Uiso 0.5 1 calc R U P H 1
H6C2 H 0.1318 0.242 0.356 0.088 Uiso 0.5 1 calc R U P H 1
C6DA C 0.1200(6) 0.2289(6) 0.2994(4) 0.083(4) Uani 0.5 1 d D . P H 1
H6D1 H 0.1447 0.2113 0.2791 0.099 Uiso 0.5 1 calc R U P H 1
H6D2 H 0.1184 0.2712 0.294 0.099 Uiso 0.5 1 calc R U P H 1
C6EA C 0.0583(9) 0.2061(14) 0.2939(6) 0.141(13) Uani 0.5 1 d D . P H 1
H6H1 H 0.0326 0.224 0.3135 0.169 Uiso 0.5 1 calc R U P H 1
H6H2 H 0.059 0.1636 0.2989 0.169 Uiso 0.5 1 calc R U P H 1
C6FA C 0.0291(6) 0.2156(6) 0.2558(4) 0.095(4) Uani 0.5 1 d D . P H 1
N6AB N 0.2406(13) 0.2388(15) 0.3872(7) 0.080(6) Uani 0.5 1 d D . P I 2
H6A4 H 0.2266 0.2709 0.3993 0.119 Uiso 0.5 1 calc R U P I 2
H6A5 H 0.2809 0.2377 0.389 0.119 Uiso 0.5 1 calc R U P I 2
H6A6 H 0.225 0.2063 0.3981 0.119 Uiso 0.5 1 calc R U P I 2
C6BB C 0.2227(14) 0.2410(17) 0.3459(8) 0.084(8) Uani 0.5 1 d D U P I 2
H6B3 H 0.2409 0.276 0.3343 0.101 Uiso 0.5 1 calc R U P I 2
H6B4 H 0.24 0.2066 0.333 0.101 Uiso 0.5 1 calc R U P I 2
C6CB C 0.1580(14) 0.2422(9) 0.3378(6) 0.094(6) Uani 0.5 1 d D U P I 2
H6C3 H 0.1388 0.2765 0.3495 0.113 Uiso 0.5 1 calc R U P I 2
H6C4 H 0.1382 0.2064 0.3468 0.113 Uiso 0.5 1 calc R U P I 2
C6DB C 0.1571(8) 0.2461(6) 0.2956(4) 0.100(4) Uani 0.5 1 d D U P I 2
H6E1 H 0.1757 0.2831 0.2876 0.12 Uiso 0.5 1 calc R U P I 2
H6E2 H 0.1807 0.2137 0.2849 0.12 Uiso 0.5 1 calc R U P I 2
C6EB C 0.0959(7) 0.2432(6) 0.2808(6) 0.112(4) Uani 0.5 1 d D U P I 2
H6F3 H 0.0971 0.2516 0.2533 0.134 Uiso 0.5 1 calc R U P I 2
H6F4 H 0.0723 0.2744 0.293 0.134 Uiso 0.5 1 calc R U P I 2
C6FB C 0.0643(13) 0.1869(11) 0.2865(8) 0.119(7) Uani 0.5 1 d D U P I 2
H6G1 H 0.0381 0.1891 0.309 0.142 Uiso 0.5 1 calc R U P I 2
H6G2 H 0.0932 0.1549 0.2903 0.142 Uiso 0.5 1 calc R U P I 2
C6GB C 0.0277(7) 0.1764(8) 0.2506(5) 0.124(5) Uani 0.5 1 d D U P I 2
K1 K 0.2782(7) 0.2534(7) 0.4214(5) 0.097(4) Uiso 0.1 1 d . . P D 3



#----------------------------------------------------------------------------#
#                   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 1.375(8) . ?
C1A C1B 1.385(9) . ?
C1A C1O 1.516(9) . ?
C1B C1C 1.401(8) . ?
C1B H1B 0.95 . ?
C1C C1D 1.388(7) . ?
C1C C5Z 1.532(9) . ?
C1D O1G 1.395(6) . ?
C1D C1E 1.406(8) . ?
C1E C1F 1.391(7) . ?
C1E C1Z 1.515(7) . ?
C1F H1F 0.95 . ?
C1O C1QB 1.523(11) . ?
C1O C1PB 1.549(9) . ?
C1O C1R 1.560(8) . ?
C1PB H1P1 0.98 . ?
C1PB H1P2 0.98 . ?
C1PB H1P3 0.98 . ?
C1QB H1Q1 0.98 . ?
C1QB H1Q2 0.98 . ?
C1QB H1Q3 0.98 . ?
C1R H1R1 0.98 . ?
C1R H1R2 0.98 . ?
C1R H1R3 0.98 . ?
C1R H1R4 0.98 . ?
C1R H1R5 0.98 . ?
C1R H1R6 0.98 . ?
C1Z C2C 1.525(7) . ?
C1Z H1Z1 0.99 . ?
C1Z H1Z2 0.99 . ?
C1H C1IA 1.327(16) . ?
C1H C1IB 1.33(2) . ?
C1H O1G 1.394(7) . ?
C1H C1IC 1.453(14) . ?
C1H K1 3.478(17) . ?
C1H H1H1 0.99 . ?
C1H H1H2 0.99 . ?
C1IA O1LA 1.219(17) . ?
C1IA O1MA 1.251(17) . ?
C1IB O1LB 1.278(5) . ?
C1IB O1MB 1.284(5) . ?
O1MC C1IC 1.280(10) . ?
C1IC O1LC 1.276(10) . ?
C1IC K1 3.08(4) . ?
O1LC K1 2.25(4) . ?
C2A C2B 1.384(8) . ?
C2A C2F 1.385(8) . ?
C2A C2R 1.546(9) . ?
C2B C2C 1.394(7) . ?
C2B H2B 0.95 . ?
C2C C2D 1.385(7) . ?
C2D O2G 1.397(6) . ?
C2D C2E 1.399(7) . ?
C2E C2F 1.377(7) . ?
C2E C2Z 1.519(7) . ?
C2F H2F 0.95 . ?
C2H O2G 1.431(6) . ?
C2H C2I 1.513(9) . ?
C2H H2H1 0.99 . ?
C2H H2H2 0.99 . ?
C2I O2L 1.189(7) . ?
C2I O2M 1.303(7) . ?
C2N C2P 1.483(14) . ?
C2N O2M 1.495(8) . ?
C2N C2O 1.507(12) . ?
C2N C2Q 1.520(14) . ?
C2O H2O1 0.98 . ?
C2O H2O2 0.98 . ?
C2O H2O3 0.98 . ?
C2P H2P1 0.98 . ?
C2P H2P2 0.98 . ?
C2P H2P3 0.98 . ?
C2Q H2Q1 0.98 . ?
C2Q H2Q2 0.98 . ?
C2Q H2Q3 0.98 . ?
C2R C2S 1.523(13) . ?
C2R C2U 1.531(13) . ?
C2R C2T 1.574(12) . ?
C2S H2S1 0.98 . ?
C2S H2S2 0.98 . ?
C2S H2S3 0.98 . ?
C2S H2S4 0.98 . ?
C2S H2S5 0.98 . ?
C2S H2S6 0.98 . ?
C2T H2T1 0.98 . ?
C2T H2T2 0.98 . ?
C2T H2T3 0.98 . ?
C2U H2U1 0.98 . ?
C2U H2U2 0.98 . ?
C2U H2U3 0.98 . ?
C2Z C3E 1.504(7) . ?
C2Z H2Z1 0.99 . ?
C2Z H2Z2 0.99 . ?
C3A C3B 1.390(9) . ?
C3A C3F 1.391(8) . ?
C3A C3R 1.557(9) . ?
C3B C3C 1.383(8) . ?
C3B H3B 0.95 . ?
C3C C3D 1.383(7) . ?
C3C C3Z 1.484(8) . ?
C3D C3E 1.384(7) . ?
C3D O3G 1.399(6) . ?
C3E C3F 1.401(8) . ?
C3F H3F 0.95 . ?
C3HA O3G 1.436(7) . ?
C3HA C3IA 1.462(10) . ?
C3HA H3H1 0.99 . ?
C3HA H3H2 0.99 . ?
C3IA O3LA 1.230(8) . ?
C3IA O3MA 1.314(8) . ?
O3MA C3NA 1.489(10) . ?
C3NA C3QA 1.514(11) . ?
C3NA C3OA 1.515(10) . ?
C3NA C3PA 1.544(11) . ?
C3OA H3O1 0.98 . ?
C3OA H3O2 0.98 . ?
C3OA H3O3 0.98 . ?
C3PA H3P1 0.98 . ?
C3PA H3P2 0.98 . ?
C3PA H3P3 0.98 . ?
C3QA H3Q1 0.98 . ?
C3QA H3Q2 0.98 . ?
C3QA H3Q3 0.98 . ?
C3HB O3G 1.478(18) . ?
C3HB C3IB 1.497(19) . ?
C3HB H3H3 0.99 . ?
C3HB H3H4 0.99 . ?
C3IB O3LB 1.19(4) . ?
C3IB O3MB 1.39(4) . ?
O3MB C3NB 1.49(2) . ?
C3NB C3QB 1.47(2) . ?
C3NB C3OB 1.48(2) . ?
C3NB C3PB 1.487(17) . ?
C3OB H3O4 0.98 . ?
C3OB H3O5 0.98 . ?
C3OB H3O6 0.98 . ?
C3PB H3P4 0.98 . ?
C3PB H3P5 0.98 . ?
C3PB H3P6 0.98 . ?
C3QB H3Q4 0.98 . ?
C3QB H3Q5 0.98 . ?
C3QB H3Q6 0.98 . ?
C3R C3T 1.490(11) . ?
C3R C3U 1.497(12) . ?
C3R C3S 1.556(13) . ?
C3S H3S1 0.98 . ?
C3S H3S2 0.98 . ?
C3S H3S3 0.98 . ?
C3T H3T1 0.98 . ?
C3T H3T2 0.98 . ?
C3T H3T3 0.98 . ?
C3U H3U1 0.98 . ?
C3U H3U2 0.98 . ?
C3U H3U3 0.98 . ?
C3Z C4E 1.543(8) . ?
C3Z H3Z1 0.99 . ?
C3Z H3Z2 0.99 . ?
C4A C4B 1.368(8) . ?
C4A C4F 1.388(8) . ?
C4A C4R 1.554(7) . ?
C4B C4C 1.395(7) . ?
C4B H4B 0.95 . ?
C4C C4D 1.385(8) . ?
C4C C4Z 1.522(8) . ?
C4D O4G 1.388(6) . ?
C4D C4E 1.394(8) . ?
C4E C4F 1.380(7) . ?
C4F H4F 0.95 . ?
C4HA C4I 1.379(15) . ?
C4HA O4G 1.600(13) . ?
C4HA H4H1 0.99 . ?
C4HA H4H2 0.99 . ?
O4LA C4I 1.283(8) . ?
O4MA C4I 1.419(15) . ?
O4MA C4NA 1.462(19) . ?
C4NA C4QA 1.487(18) . ?
C4NA C4OA 1.489(19) . ?
C4NA C4PA 1.524(19) . ?
C4OA H4O1 0.98 . ?
C4OA H4O2 0.98 . ?
C4OA H4O3 0.98 . ?
C4PA H4P1 0.98 . ?
C4PA H4P2 0.98 . ?
C4PA H4P3 0.98 . ?
C4QA H4Q1 0.98 . ?
C4QA H4Q2 0.98 . ?
C4QA H4Q3 0.98 . ?
C4HB O4G 1.357(11) . ?
C4HB C4I 1.426(15) . ?
C4HB H4H3 0.99 . ?
C4HB H4H4 0.99 . ?
O4LB C4I 1.184(12) . ?
O4MB C4I 1.277(10) . ?
O4MB C4NB 1.45(2) . ?
C4NB C4OB 1.474(13) . ?
C4NB C4PB 1.501(17) . ?
C4NB C4QB 1.505(13) . ?
C4OB H4O4 0.98 . ?
C4OB H4O5 0.98 . ?
C4OB H4O6 0.98 . ?
C4PB H4P4 0.98 . ?
C4PB H4P5 0.98 . ?
C4PB H4P6 0.98 . ?
C4QB H4Q4 0.98 . ?
C4QB H4Q5 0.98 . ?
C4QB H4Q6 0.98 . ?
C4SA C4R 1.594(9) . ?
C4SA H4S1 0.98 . ?
C4SA H4S2 0.98 . ?
C4SA H4S3 0.98 . ?
C4TA C4R 1.570(11) . ?
C4TA H4T1 0.98 . ?
C4TA H4T2 0.98 . ?
C4TA H4T3 0.98 . ?
C4UA C4R 1.586(12) . ?
C4UA H4U1 0.98 . ?
C4UA H4U2 0.98 . ?
C4UA H4U3 0.98 . ?
C4SB C4R 1.522(12) . ?
C4SB H4S4 0.98 . ?
C4SB H4S5 0.98 . ?
C4SB H4S6 0.98 . ?
C4TB C4R 1.548(13) . ?
C4TB H4T4 0.98 . ?
C4TB H4T5 0.98 . ?
C4TB H4T6 0.98 . ?
C4UB C4R 1.511(10) . ?
C4UB H4U4 0.98 . ?
C4UB H4U5 0.98 . ?
C4UB H4U6 0.98 . ?
C4Z C5C 1.529(9) . ?
C4Z H4Z1 0.99 . ?
C4Z H4Z2 0.99 . ?
C5A C5B 1.393(10) . ?
C5A C5F 1.395(9) . ?
C5A C5R 1.540(10) . ?
C5B C5C 1.389(9) . ?
C5B H5B 0.95 . ?
C5C C5D 1.399(8) . ?
C5D C5E 1.389(9) . ?
C5D O5G 1.393(7) . ?
C5E C5F 1.394(9) . ?
C5E C5Z 1.538(8) . ?
C5F H5F 0.95 . ?
C5HA C5I 1.364(14) . ?
C5HA O5G 1.458(12) . ?
C5HA H5H1 0.99 . ?
C5HA H5H2 0.99 . ?
O5LA C5I 1.283(5) . ?
O5MA C5I 1.337(14) . ?
O5MA C5NA 1.49(2) . ?
C5NA C5PA 1.515(19) . ?
C5NA C5OA 1.548(19) . ?
C5NA C5QA 1.56(2) . ?
C5QA H5Q1 0.98 . ?
C5QA H5Q2 0.98 . ?
C5QA H5Q3 0.98 . ?
C5OA H5O1 0.98 . ?
C5OA H5O2 0.98 . ?
C5OA H5O3 0.98 . ?
C5PA H5P1 0.98 . ?
C5PA H5P2 0.98 . ?
C5PA H5P3 0.98 . ?
C5HB C5I 1.380(14) . ?
C5HB O5G 1.541(12) . ?
C5HB H5H3 0.99 . ?
C5HB H5H4 0.99 . ?
O5LB C5I 1.288(4) . ?
O5MB C5I 1.237(9) . ?
O5MB C5NB 1.505(13) . ?
C5NB C5QB 1.475(15) . ?
C5NB C5OB 1.535(15) . ?
C5NB C5PB 1.589(17) . ?
C5OB H5O4 0.98 . ?
C5OB H5O5 0.98 . ?
C5OB H5O6 0.98 . ?
C5PB H5P4 0.98 . ?
C5PB H5P5 0.98 . ?
C5PB H5P6 0.98 . ?
C5QB H5Q4 0.98 . ?
C5QB H5Q5 0.98 . ?
C5QB H5Q6 0.98 . ?
C5I K1 3.530(17) . ?
C5R C5T 1.459(11) . ?
C5R C5U 1.511(11) . ?
C5R C5S 1.540(13) . ?
C5S H5S1 0.98 . ?
C5S H5S2 0.98 . ?
C5S H5S3 0.98 . ?
C5T H5T1 0.98 . ?
C5T H5T2 0.98 . ?
C5T H5T3 0.98 . ?
C5U H5U1 0.98 . ?
C5U H5U2 0.98 . ?
C5U H5U3 0.98 . ?
C5Z H5Z1 0.99 . ?
C5Z H5Z2 0.99 . ?
O1G K1 3.023(16) . ?
O3G K1 3.016(16) . ?
O4G K1 2.769(15) . ?
O5G K1 2.576(16) . ?
N6AA C6BA 1.518(17) . ?
N6AA H6A1 0.91 . ?
N6AA H6A2 0.91 . ?
N6AA H6A3 0.91 . ?
C6BA C6CA 1.497(16) . ?
C6BA H6B1 0.99 . ?
C6BA H6B2 0.99 . ?
C6CA C6DA 1.493(15) . ?
C6CA H6C1 0.99 . ?
C6CA H6C2 0.99 . ?
C6DA C6EA 1.498(9) . ?
C6DA H6D1 0.99 . ?
C6DA H6D2 0.99 . ?
C6EA C6FA 1.513(9) . ?
C6EA H6H1 0.99 . ?
C6EA H6H2 0.99 . ?
C6FA C6GB 1.580(11) 4 ?
N6AB C6BB 1.513(17) . ?
N6AB H6A4 0.91 . ?
N6AB H6A5 0.91 . ?
N6AB H6A6 0.91 . ?
C6BB C6CB 1.484(18) . ?
C6BB H6B3 0.99 . ?
C6BB H6B4 0.99 . ?
C6CB C6DB 1.488(18) . ?
C6CB H6C3 0.99 . ?
C6CB H6C4 0.99 . ?
C6DB C6EB 1.476(15) . ?
C6DB H6E1 0.99 . ?
C6DB H6E2 0.99 . ?
C6EB C6FB 1.489(17) . ?
C6EB H6F3 0.99 . ?
C6EB H6F4 0.99 . ?
C6FB C6GB 1.529(17) . ?
C6FB H6G1 0.99 . ?
C6FB H6G2 0.99 . ?
C6GB C6FA 1.580(11) 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
C1F C1A C1B 116.9(5) . . ?
C1F C1A C1O 122.2(6) . . ?
C1B C1A C1O 120.8(6) . . ?
C1A C1B C1C 123.7(5) . . ?
C1A C1B H1B 118.2 . . ?
C1C C1B H1B 118.2 . . ?
C1D C1C C1B 116.9(6) . . ?
C1D C1C C5Z 121.8(5) . . ?
C1B C1C C5Z 121.3(5) . . ?
C1C C1D O1G 121.2(5) . . ?
C1C C1D C1E 121.5(5) . . ?
O1G C1D C1E 117.2(5) . . ?
C1F C1E C1D 117.9(5) . . ?
C1F C1E C1Z 120.2(5) . . ?
C1D C1E C1Z 121.8(4) . . ?
C1A C1F C1E 122.9(6) . . ?
C1A C1F H1F 118.5 . . ?
C1E C1F H1F 118.5 . . ?
C1A C1O C1QB 110.3(6) . . ?
C1A C1O C1PB 112.0(6) . . ?
C1QB C1O C1PB 111.3(8) . . ?
C1A C1O C1R 107.6(5) . . ?
C1QB C1O C1R 109.4(7) . . ?
C1PB C1O C1R 106.0(7) . . ?
C1O C1PB H1P1 109.5 . . ?
C1O C1PB H1P2 109.5 . . ?
H1P1 C1PB H1P2 109.5 . . ?
C1O C1PB H1P3 109.5 . . ?
H1P1 C1PB H1P3 109.5 . . ?
H1P2 C1PB H1P3 109.5 . . ?
C1O C1QB H1Q1 109.5 . . ?
C1O C1QB H1Q2 109.5 . . ?
H1Q1 C1QB H1Q2 109.5 . . ?
C1O C1QB H1Q3 109.5 . . ?
H1Q1 C1QB H1Q3 109.5 . . ?
H1Q2 C1QB H1Q3 109.5 . . ?
C1O C1R H1R1 109.5 . . ?
C1O C1R H1R2 109.5 . . ?
H1R1 C1R H1R2 109.5 . . ?
C1O C1R H1R3 109.5 . . ?
H1R1 C1R H1R3 109.5 . . ?
H1R2 C1R H1R3 109.5 . . ?
C1O C1R H1R4 109.5 . . ?
C1O C1R H1R5 109.5 . . ?
H1R4 C1R H1R5 109.5 . . ?
C1O C1R H1R6 109.5 . . ?
H1R4 C1R H1R6 109.5 . . ?
H1R5 C1R H1R6 109.5 . . ?
C1E C1Z C2C 115.6(4) . . ?
C1E C1Z H1Z1 108.4 . . ?
C2C C1Z H1Z1 108.4 . . ?
C1E C1Z H1Z2 108.4 . . ?
C2C C1Z H1Z2 108.4 . . ?
H1Z1 C1Z H1Z2 107.5 . . ?
C1IA C1H O1G 136.7(11) . . ?
C1IB C1H O1G 146.3(10) . . ?
O1G C1H C1IC 107.8(16) . . ?
O1G C1H K1 59.6(4) . . ?
C1IC C1H K1 62.1(15) . . ?
C1IA C1H H1H1 103 . . ?
O1G C1H H1H1 103 . . ?
C1IA C1H H1H2 103 . . ?
O1G C1H H1H2 103 . . ?
H1H1 C1H H1H2 105.1 . . ?
O1LA C1IA O1MA 120.7(15) . . ?
O1LA C1IA C1H 115.2(13) . . ?
O1MA C1IA C1H 123.6(17) . . ?
O1LB C1IB O1MB 132(2) . . ?
O1LB C1IB C1H 111.8(19) . . ?
O1MB C1IB C1H 116.3(18) . . ?
O1LC C1IC O1MC 120(3) . . ?
O1LC C1IC C1H 124(3) . . ?
O1MC C1IC C1H 116(3) . . ?
O1LC C1IC K1 40.0(19) . . ?
O1MC C1IC K1 139(2) . . ?
C1H C1IC K1 93.2(16) . . ?
C1IC O1LC K1 119(3) . . ?
C2B C2A C2F 117.4(5) . . ?
C2B C2A C2R 124.1(6) . . ?
C2F C2A C2R 118.3(6) . . ?
C2A C2B C2C 122.7(5) . . ?
C2A C2B H2B 118.6 . . ?
C2C C2B H2B 118.6 . . ?
C2D C2C C2B 117.7(5) . . ?
C2D C2C C1Z 122.0(4) . . ?
C2B C2C C1Z 120.3(5) . . ?
C2C C2D O2G 121.3(5) . . ?
C2C C2D C2E 121.1(5) . . ?
O2G C2D C2E 117.5(4) . . ?
C2F C2E C2D 118.6(5) . . ?
C2F C2E C2Z 119.4(5) . . ?
C2D C2E C2Z 121.9(5) . . ?
C2E C2F C2A 122.2(5) . . ?
C2E C2F H2F 118.9 . . ?
C2A C2F H2F 118.9 . . ?
O2G C2H C2I 117.4(5) . . ?
O2G C2H H2H1 107.9 . . ?
C2I C2H H2H1 107.9 . . ?
O2G C2H H2H2 107.9 . . ?
C2I C2H H2H2 107.9 . . ?
H2H1 C2H H2H2 107.2 . . ?
O2L C2I O2M 124.3(6) . . ?
O2L C2I C2H 120.7(6) . . ?
O2M C2I C2H 114.9(5) . . ?
C2P C2N O2M 108.3(7) . . ?
C2P C2N C2O 113.1(11) . . ?
O2M C2N C2O 102.9(6) . . ?
C2P C2N C2Q 114.0(10) . . ?
O2M C2N C2Q 108.4(8) . . ?
C2O C2N C2Q 109.5(9) . . ?
C2N C2O H2O1 109.5 . . ?
C2N C2O H2O2 109.5 . . ?
H2O1 C2O H2O2 109.5 . . ?
C2N C2O H2O3 109.5 . . ?
H2O1 C2O H2O3 109.5 . . ?
H2O2 C2O H2O3 109.5 . . ?
C2N C2P H2P1 109.5 . . ?
C2N C2P H2P2 109.5 . . ?
H2P1 C2P H2P2 109.5 . . ?
C2N C2P H2P3 109.5 . . ?
H2P1 C2P H2P3 109.5 . . ?
H2P2 C2P H2P3 109.5 . . ?
C2N C2Q H2Q1 109.5 . . ?
C2N C2Q H2Q2 109.5 . . ?
H2Q1 C2Q H2Q2 109.5 . . ?
C2N C2Q H2Q3 109.5 . . ?
H2Q1 C2Q H2Q3 109.5 . . ?
H2Q2 C2Q H2Q3 109.5 . . ?
C2S C2R C2U 111.8(9) . . ?
C2S C2R C2A 110.3(7) . . ?
C2U C2R C2A 109.8(7) . . ?
C2S C2R C2T 105.7(7) . . ?
C2U C2R C2T 109.5(9) . . ?
C2A C2R C2T 109.6(7) . . ?
C2R C2S H2S1 109.5 . . ?
C2R C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C2R C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
C2R C2S H2S4 109.5 . . ?
C2R C2S H2S5 109.5 . . ?
H2S4 C2S H2S5 109.5 . . ?
C2R C2S H2S6 109.5 . . ?
H2S4 C2S H2S6 109.5 . . ?
H2S5 C2S H2S6 109.5 . . ?
C2R C2T H2T1 109.5 . . ?
C2R C2T H2T2 109.5 . . ?
H2T1 C2T H2T2 109.5 . . ?
C2R C2T H2T3 109.5 . . ?
H2T1 C2T H2T3 109.5 . . ?
H2T2 C2T H2T3 109.5 . . ?
C2R C2U H2U1 109.5 . . ?
C2R C2U H2U2 109.5 . . ?
H2U1 C2U H2U2 109.5 . . ?
C2R C2U H2U3 109.5 . . ?
H2U1 C2U H2U3 109.5 . . ?
H2U2 C2U H2U3 109.5 . . ?
C3E C2Z C2E 112.2(4) . . ?
C3E C2Z H2Z1 109.2 . . ?
C2E C2Z H2Z1 109.2 . . ?
C3E C2Z H2Z2 109.2 . . ?
C2E C2Z H2Z2 109.2 . . ?
H2Z1 C2Z H2Z2 107.9 . . ?
C3B C3A C3F 116.7(6) . . ?
C3B C3A C3R 122.7(6) . . ?
C3F C3A C3R 120.6(6) . . ?
C3C C3B C3A 123.2(5) . . ?
C3C C3B H3B 118.4 . . ?
C3A C3B H3B 118.4 . . ?
C3D C3C C3B 117.3(5) . . ?
C3D C3C C3Z 122.8(5) . . ?
C3B C3C C3Z 119.8(5) . . ?
C3C C3D C3E 123.0(5) . . ?
C3C C3D O3G 117.8(5) . . ?
C3E C3D O3G 119.1(4) . . ?
C3D C3E C3F 117.0(5) . . ?
C3D C3E C2Z 121.2(5) . . ?
C3F C3E C2Z 121.7(5) . . ?
C3A C3F C3E 122.7(6) . . ?
C3A C3F H3F 118.6 . . ?
C3E C3F H3F 118.6 . . ?
O3G C3HA C3IA 109.2(5) . . ?
O3G C3HA H3H1 109.8 . . ?
C3IA C3HA H3H1 109.8 . . ?
O3G C3HA H3H2 109.9 . . ?
C3IA C3HA H3H2 109.8 . . ?
H3H1 C3HA H3H2 108.3 . . ?
O3LA C3IA O3MA 126.4(7) . . ?
O3LA C3IA C3HA 123.3(6) . . ?
O3MA C3IA C3HA 110.3(6) . . ?
C3IA O3MA C3NA 121.4(7) . . ?
O3MA C3NA C3QA 108.6(6) . . ?
O3MA C3NA C3OA 108.5(6) . . ?
C3QA C3NA C3OA 115.6(10) . . ?
O3MA C3NA C3PA 100.7(8) . . ?
C3QA C3NA C3PA 111.5(9) . . ?
C3OA C3NA C3PA 110.8(8) . . ?
C3NA C3OA H3O1 109.5 . . ?
C3NA C3OA H3O2 109.5 . . ?
H3O1 C3OA H3O2 109.5 . . ?
C3NA C3OA H3O3 109.5 . . ?
H3O1 C3OA H3O3 109.5 . . ?
H3O2 C3OA H3O3 109.5 . . ?
C3NA C3PA H3P1 109.5 . . ?
C3NA C3PA H3P2 109.5 . . ?
H3P1 C3PA H3P2 109.5 . . ?
C3NA C3PA H3P3 109.5 . . ?
H3P1 C3PA H3P3 109.5 . . ?
H3P2 C3PA H3P3 109.5 . . ?
C3NA C3QA H3Q1 109.5 . . ?
C3NA C3QA H3Q2 109.4 . . ?
H3Q1 C3QA H3Q2 109.5 . . ?
C3NA C3QA H3Q3 109.5 . . ?
H3Q1 C3QA H3Q3 109.5 . . ?
H3Q2 C3QA H3Q3 109.5 . . ?
O3G C3HB C3IB 100(2) . . ?
O3G C3HB H3H3 111.7 . . ?
C3IB C3HB H3H3 111.7 . . ?
O3G C3HB H3H4 111.7 . . ?
C3IB C3HB H3H4 111.6 . . ?
H3H3 C3HB H3H4 109.4 . . ?
O3LB C3IB O3MB 121(3) . . ?
O3LB C3IB C3HB 127(3) . . ?
O3MB C3IB C3HB 111(2) . . ?
C3IB O3MB C3NB 133(3) . . ?
C3QB C3NB C3OB 116(3) . . ?
C3QB C3NB C3PB 118(5) . . ?
C3OB C3NB C3PB 116(3) . . ?
C3QB C3NB O3MB 104(4) . . ?
C3OB C3NB O3MB 96(5) . . ?
C3PB C3NB O3MB 102(5) . . ?
C3NB C3OB H3O4 109.5 . . ?
C3NB C3OB H3O5 109.6 . . ?
H3O4 C3OB H3O5 109.5 . . ?
C3NB C3OB H3O6 109.4 . . ?
H3O4 C3OB H3O6 109.5 . . ?
H3O5 C3OB H3O6 109.5 . . ?
C3NB C3PB H3P4 109.5 . . ?
C3NB C3PB H3P5 109.5 . . ?
H3P4 C3PB H3P5 109.5 . . ?
C3NB C3PB H3P6 109.4 . . ?
H3P4 C3PB H3P6 109.5 . . ?
H3P5 C3PB H3P6 109.5 . . ?
C3NB C3QB H3Q4 109.4 . . ?
C3NB C3QB H3Q5 109.4 . . ?
H3Q4 C3QB H3Q5 109.5 . . ?
C3NB C3QB H3Q6 109.5 . . ?
H3Q4 C3QB H3Q6 109.5 . . ?
H3Q5 C3QB H3Q6 109.5 . . ?
C3T C3R C3U 111.9(7) . . ?
C3T C3R C3S 102.1(8) . . ?
C3U C3R C3S 112.5(9) . . ?
C3T C3R C3A 113.0(7) . . ?
C3U C3R C3A 108.2(7) . . ?
C3S C3R C3A 109.2(6) . . ?
C3R C3S H3S1 109.5 . . ?
C3R C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
C3R C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
C3R C3T H3T1 109.5 . . ?
C3R C3T H3T2 109.5 . . ?
H3T1 C3T H3T2 109.5 . . ?
C3R C3T H3T3 109.5 . . ?
H3T1 C3T H3T3 109.5 . . ?
H3T2 C3T H3T3 109.5 . . ?
C3R C3U H3U1 109.5 . . ?
C3R C3U H3U2 109.5 . . ?
H3U1 C3U H3U2 109.5 . . ?
C3R C3U H3U3 109.5 . . ?
H3U1 C3U H3U3 109.5 . . ?
H3U2 C3U H3U3 109.5 . . ?
C3C C3Z C4E 114.4(4) . . ?
C3C C3Z H3Z1 108.7 . . ?
C4E C3Z H3Z1 108.7 . . ?
C3C C3Z H3Z2 108.7 . . ?
C4E C3Z H3Z2 108.7 . . ?
H3Z1 C3Z H3Z2 107.6 . . ?
C4B C4A C4F 117.7(5) . . ?
C4B C4A C4R 120.8(5) . . ?
C4F C4A C4R 121.3(5) . . ?
C4A C4B C4C 123.0(6) . . ?
C4A C4B H4B 118.5 . . ?
C4C C4B H4B 118.5 . . ?
C4D C4C C4B 117.8(5) . . ?
C4D C4C C4Z 122.4(5) . . ?
C4B C4C C4Z 119.7(6) . . ?
C4C C4D O4G 119.8(5) . . ?
C4C C4D C4E 120.6(5) . . ?
O4G C4D C4E 119.5(5) . . ?
C4F C4E C4D 119.3(5) . . ?
C4F C4E C3Z 120.5(5) . . ?
C4D C4E C3Z 120.2(5) . . ?
C4E C4F C4A 121.6(5) . . ?
C4E C4F H4F 119.2 . . ?
C4A C4F H4F 119.2 . . ?
C4I C4HA O4G 103.6(8) . . ?
C4I C4HA H4H1 111 . . ?
O4G C4HA H4H1 111 . . ?
C4I C4HA H4H2 111 . . ?
O4G C4HA H4H2 111 . . ?
H4H1 C4HA H4H2 109 . . ?
C4I O4MA C4NA 120.5(12) . . ?
O4MA C4NA C4QA 116.5(17) . . ?
O4MA C4NA C4OA 104.4(18) . . ?
C4QA C4NA C4OA 107.7(18) . . ?
O4MA C4NA C4PA 99.1(17) . . ?
C4QA C4NA C4PA 119(2) . . ?
C4OA C4NA C4PA 109.1(19) . . ?
C4NA C4OA H4O1 109.5 . . ?
C4NA C4OA H4O2 109.5 . . ?
H4O1 C4OA H4O2 109.5 . . ?
C4NA C4OA H4O3 109.4 . . ?
H4O1 C4OA H4O3 109.5 . . ?
H4O2 C4OA H4O3 109.5 . . ?
C4NA C4PA H4P1 109.5 . . ?
C4NA C4PA H4P2 109.5 . . ?
H4P1 C4PA H4P2 109.5 . . ?
C4NA C4PA H4P3 109.5 . . ?
H4P1 C4PA H4P3 109.5 . . ?
H4P2 C4PA H4P3 109.5 . . ?
C4NA C4QA H4Q1 109.5 . . ?
C4NA C4QA H4Q2 109.5 . . ?
H4Q1 C4QA H4Q2 109.5 . . ?
C4NA C4QA H4Q3 109.5 . . ?
H4Q1 C4QA H4Q3 109.5 . . ?
H4Q2 C4QA H4Q3 109.5 . . ?
O4G C4HB C4I 114.8(10) . . ?
O4G C4HB H4H3 108.6 . . ?
C4I C4HB H4H3 108.6 . . ?
O4G C4HB H4H4 108.6 . . ?
C4I C4HB H4H4 108.6 . . ?
H4H3 C4HB H4H4 107.5 . . ?
C4I O4MB C4NB 123.4(11) . . ?
O4MB C4NB C4OB 112.1(15) . . ?
O4MB C4NB C4PB 103.0(14) . . ?
C4OB C4NB C4PB 103.4(17) . . ?
O4MB C4NB C4QB 102.8(13) . . ?
C4OB C4NB C4QB 129(2) . . ?
C4PB C4NB C4QB 102.9(19) . . ?
C4NB C4OB H4O4 109.4 . . ?
C4NB C4OB H4O5 109.6 . . ?
H4O4 C4OB H4O5 109.5 . . ?
C4NB C4OB H4O6 109.4 . . ?
H4O4 C4OB H4O6 109.5 . . ?
H4O5 C4OB H4O6 109.5 . . ?
C4NB C4PB H4P4 109.5 . . ?
C4NB C4PB H4P5 109.5 . . ?
H4P4 C4PB H4P5 109.5 . . ?
C4NB C4PB H4P6 109.5 . . ?
H4P4 C4PB H4P6 109.5 . . ?
H4P5 C4PB H4P6 109.5 . . ?
C4NB C4QB H4Q4 109.5 . . ?
C4NB C4QB H4Q5 109.5 . . ?
H4Q4 C4QB H4Q5 109.5 . . ?
C4NB C4QB H4Q6 109.5 . . ?
H4Q4 C4QB H4Q6 109.5 . . ?
H4Q5 C4QB H4Q6 109.5 . . ?
C4R C4SA H4S1 109.5 . . ?
C4R C4SA H4S2 109.5 . . ?
H4S1 C4SA H4S2 109.5 . . ?
C4R C4SA H4S3 109.5 . . ?
H4S1 C4SA H4S3 109.5 . . ?
H4S2 C4SA H4S3 109.5 . . ?
C4R C4TA H4T1 109.5 . . ?
C4R C4TA H4T2 109.5 . . ?
H4T1 C4TA H4T2 109.5 . . ?
C4R C4TA H4T3 109.5 . . ?
H4T1 C4TA H4T3 109.5 . . ?
H4T2 C4TA H4T3 109.5 . . ?
C4R C4UA H4U1 109.5 . . ?
C4R C4UA H4U2 109.5 . . ?
H4U1 C4UA H4U2 109.5 . . ?
C4R C4UA H4U3 109.5 . . ?
H4U1 C4UA H4U3 109.5 . . ?
H4U2 C4UA H4U3 109.5 . . ?
C4R C4SB H4S4 109.5 . . ?
C4R C4SB H4S5 109.5 . . ?
H4S4 C4SB H4S5 109.5 . . ?
C4R C4SB H4S6 109.5 . . ?
H4S4 C4SB H4S6 109.5 . . ?
H4S5 C4SB H4S6 109.5 . . ?
C4R C4TB H4T4 109.5 . . ?
C4R C4TB H4T5 109.5 . . ?
H4T4 C4TB H4T5 109.5 . . ?
C4R C4TB H4T6 109.5 . . ?
H4T4 C4TB H4T6 109.5 . . ?
H4T5 C4TB H4T6 109.5 . . ?
C4R C4UB H4U4 109.5 . . ?
C4R C4UB H4U5 109.5 . . ?
H4U4 C4UB H4U5 109.5 . . ?
C4R C4UB H4U6 109.5 . . ?
H4U4 C4UB H4U6 109.5 . . ?
H4U5 C4UB H4U6 109.5 . . ?
O4LB C4I O4MB 127.9(8) . . ?
O4LA C4I C4HA 132.6(9) . . ?
O4LA C4I O4MA 120.9(10) . . ?
C4HA C4I O4MA 105.6(9) . . ?
O4LB C4I C4HB 116.3(9) . . ?
O4MB C4I C4HB 115.8(8) . . ?
C4UB C4R C4SB 121.0(11) . . ?
C4UB C4R C4TB 105.7(7) . . ?
C4SB C4R C4TB 96.5(13) . . ?
C4UB C4R C4A 114.1(5) . . ?
C4SB C4R C4A 109.2(6) . . ?
C4TB C4R C4A 108.1(7) . . ?
C4A C4R C4TA 115.6(10) . . ?
C4A C4R C4UA 107.2(9) . . ?
C4TA C4R C4UA 108.6(12) . . ?
C4A C4R C4SA 107.1(6) . . ?
C4TA C4R C4SA 107.5(9) . . ?
C4UA C4R C4SA 110.8(11) . . ?
C4C C4Z C5C 113.1(4) . . ?
C4C C4Z H4Z1 109 . . ?
C5C C4Z H4Z1 109 . . ?
C4C C4Z H4Z2 109 . . ?
C5C C4Z H4Z2 109 . . ?
H4Z1 C4Z H4Z2 107.8 . . ?
C5B C5A C5F 117.2(6) . . ?
C5B C5A C5R 120.7(6) . . ?
C5F C5A C5R 122.2(7) . . ?
C5C C5B C5A 122.9(6) . . ?
C5C C5B H5B 118.6 . . ?
C5A C5B H5B 118.6 . . ?
C5B C5C C5D 118.3(7) . . ?
C5B C5C C4Z 119.5(5) . . ?
C5D C5C C4Z 122.1(6) . . ?
C5E C5D O5G 119.3(5) . . ?
C5E C5D C5C 120.4(6) . . ?
O5G C5D C5C 120.2(6) . . ?
C5D C5E C5F 119.6(5) . . ?
C5D C5E C5Z 120.2(6) . . ?
C5F C5E C5Z 120.3(6) . . ?
C5A C5F C5E 121.6(7) . . ?
C5A C5F H5F 119.2 . . ?
C5E C5F H5F 119.2 . . ?
C5I C5HA O5G 114.3(9) . . ?
C5I C5HA H5H1 108.7 . . ?
O5G C5HA H5H1 108.7 . . ?
C5I C5HA H5H2 108.7 . . ?
O5G C5HA H5H2 108.7 . . ?
H5H1 C5HA H5H2 107.6 . . ?
C5I O5MA C5NA 128.7(16) . . ?
O5MA C5NA C5PA 107(2) . . ?
O5MA C5NA C5OA 98(2) . . ?
C5PA C5NA C5OA 130(3) . . ?
O5MA C5NA C5QA 104(2) . . ?
C5PA C5NA C5QA 110(2) . . ?
C5OA C5NA C5QA 104(2) . . ?
C5NA C5QA H5Q1 109.5 . . ?
C5NA C5QA H5Q2 109.5 . . ?
H5Q1 C5QA H5Q2 109.5 . . ?
C5NA C5QA H5Q3 109.4 . . ?
H5Q1 C5QA H5Q3 109.5 . . ?
H5Q2 C5QA H5Q3 109.5 . . ?
C5NA C5OA H5O1 109.5 . . ?
C5NA C5OA H5O2 109.5 . . ?
H5O1 C5OA H5O2 109.5 . . ?
C5NA C5OA H5O3 109.4 . . ?
H5O1 C5OA H5O3 109.5 . . ?
H5O2 C5OA H5O3 109.5 . . ?
C5NA C5PA H5P1 109.4 . . ?
C5NA C5PA H5P2 109.5 . . ?
H5P1 C5PA H5P2 109.5 . . ?
C5NA C5PA H5P3 109.5 . . ?
H5P1 C5PA H5P3 109.5 . . ?
H5P2 C5PA H5P3 109.5 . . ?
C5I C5HB O5G 108.4(9) . . ?
C5I C5HB H5H3 110 . . ?
O5G C5HB H5H3 110 . . ?
C5I C5HB H5H4 110 . . ?
O5G C5HB H5H4 110 . . ?
H5H3 C5HB H5H4 108.4 . . ?
C5I O5MB C5NB 129.0(8) . . ?
C5QB C5NB O5MB 105.6(11) . . ?
C5QB C5NB C5OB 110.6(15) . . ?
O5MB C5NB C5OB 106.9(10) . . ?
C5QB C5NB C5PB 105.3(15) . . ?
O5MB C5NB C5PB 104.2(12) . . ?
C5OB C5NB C5PB 123.0(16) . . ?
C5NB C5OB H5O4 109.5 . . ?
C5NB C5OB H5O5 109.5 . . ?
H5O4 C5OB H5O5 109.5 . . ?
C5NB C5OB H5O6 109.5 . . ?
H5O4 C5OB H5O6 109.5 . . ?
H5O5 C5OB H5O6 109.5 . . ?
C5NB C5PB H5P4 109.5 . . ?
C5NB C5PB H5P5 109.5 . . ?
H5P4 C5PB H5P5 109.5 . . ?
C5NB C5PB H5P6 109.4 . . ?
H5P4 C5PB H5P6 109.5 . . ?
H5P5 C5PB H5P6 109.5 . . ?
C5NB C5QB H5Q4 109.5 . . ?
C5NB C5QB H5Q5 109.5 . . ?
H5Q4 C5QB H5Q5 109.5 . . ?
C5NB C5QB H5Q6 109.5 . . ?
H5Q4 C5QB H5Q6 109.5 . . ?
H5Q5 C5QB H5Q6 109.5 . . ?
O5MB C5I O5LB 125.2(8) . . ?
O5LA C5I O5MA 117.2(10) . . ?
O5LA C5I C5HA 124.7(9) . . ?
O5MA C5I C5HA 118.0(10) . . ?
O5MB C5I C5HB 115.8(8) . . ?
O5LB C5I C5HB 113.5(9) . . ?
C5T C5R C5U 113.3(10) . . ?
C5T C5R C5S 106.8(8) . . ?
C5U C5R C5S 108.4(8) . . ?
C5T C5R C5A 112.1(6) . . ?
C5U C5R C5A 109.2(6) . . ?
C5S C5R C5A 106.8(8) . . ?
C5R C5S H5S1 109.5 . . ?
C5R C5S H5S2 109.5 . . ?
H5S1 C5S H5S2 109.5 . . ?
C5R C5S H5S3 109.5 . . ?
H5S1 C5S H5S3 109.5 . . ?
H5S2 C5S H5S3 109.5 . . ?
C5R C5T H5T1 109.5 . . ?
C5R C5T H5T2 109.5 . . ?
H5T1 C5T H5T2 109.5 . . ?
C5R C5T H5T3 109.5 . . ?
H5T1 C5T H5T3 109.5 . . ?
H5T2 C5T H5T3 109.5 . . ?
C5R C5U H5U1 109.5 . . ?
C5R C5U H5U2 109.5 . . ?
H5U1 C5U H5U2 109.5 . . ?
C5R C5U H5U3 109.5 . . ?
H5U1 C5U H5U3 109.5 . . ?
H5U2 C5U H5U3 109.5 . . ?
C1C C5Z C5E 114.0(5) . . ?
C1C C5Z H5Z1 108.8 . . ?
C5E C5Z H5Z1 108.8 . . ?
C1C C5Z H5Z2 108.8 . . ?
C5E C5Z H5Z2 108.8 . . ?
H5Z1 C5Z H5Z2 107.6 . . ?
C1H O1G C1D 119.5(4) . . ?
C1H O1G K1 96.9(5) . . ?
C1D O1G K1 139.2(4) . . ?
C2D O2G C2H 116.5(4) . . ?
C2I O2M C2N 122.2(5) . . ?
C3D O3G C3HA 113.8(4) . . ?
C3D O3G C3HB 108.0(16) . . ?
C3D O3G K1 149.2(4) . . ?
C4HB O4G C4D 118.8(6) . . ?
C4D O4G C4HA 106.9(5) . . ?
C4D O4G K1 115.9(4) . . ?
C5D O5G C5HA 131.9(6) . . ?
C5D O5G C5HB 98.0(6) . . ?
C5D O5G K1 138.3(5) . . ?
C6BA N6AA H6A1 109.5 . . ?
C6BA N6AA H6A2 109.5 . . ?
H6A1 N6AA H6A2 109.5 . . ?
C6BA N6AA H6A3 109.4 . . ?
H6A1 N6AA H6A3 109.5 . . ?
H6A2 N6AA H6A3 109.5 . . ?
C6CA C6BA N6AA 112(2) . . ?
C6CA C6BA H6B1 109.2 . . ?
N6AA C6BA H6B1 109.2 . . ?
C6CA C6BA H6B2 109.2 . . ?
N6AA C6BA H6B2 109.2 . . ?
H6B1 C6BA H6B2 107.9 . . ?
C6DA C6CA C6BA 115.3(16) . . ?
C6DA C6CA H6C1 108.4 . . ?
C6BA C6CA H6C1 108.5 . . ?
C6DA C6CA H6C2 108.4 . . ?
C6BA C6CA H6C2 108.4 . . ?
H6C1 C6CA H6C2 107.5 . . ?
C6CA C6DA C6EA 123.2(13) . . ?
C6CA C6DA H6D1 106.5 . . ?
C6EA C6DA H6D1 106.5 . . ?
C6CA C6DA H6D2 106.5 . . ?
C6EA C6DA H6D2 106.5 . . ?
H6D1 C6DA H6D2 106.5 . . ?
C6DA C6EA C6FA 117.7(14) . . ?
C6DA C6EA H6H1 107.9 . . ?
C6FA C6EA H6H1 107.9 . . ?
C6DA C6EA H6H2 107.9 . . ?
C6FA C6EA H6H2 107.9 . . ?
H6H1 C6EA H6H2 107.2 . . ?
C6BB N6AB H6A4 109.4 . . ?
C6BB N6AB H6A5 109.5 . . ?
H6A4 N6AB H6A5 109.5 . . ?
C6BB N6AB H6A6 109.5 . . ?
H6A4 N6AB H6A6 109.5 . . ?
H6A5 N6AB H6A6 109.5 . . ?
C6CB C6BB N6AB 116(2) . . ?
C6CB C6BB H6B3 108.2 . . ?
N6AB C6BB H6B3 108.2 . . ?
C6CB C6BB H6B4 108.2 . . ?
N6AB C6BB H6B4 108.1 . . ?
H6B3 C6BB H6B4 107.3 . . ?
C6BB C6CB C6DB 102(2) . . ?
C6BB C6CB H6C3 111.4 . . ?
C6DB C6CB H6C3 111.4 . . ?
C6BB C6CB H6C4 111.4 . . ?
C6DB C6CB H6C4 111.4 . . ?
H6C3 C6CB H6C4 109.3 . . ?
C6EB C6DB C6CB 111(2) . . ?
C6EB C6DB H6E1 109.4 . . ?
C6CB C6DB H6E1 109.4 . . ?
C6EB C6DB H6E2 109.4 . . ?
C6CB C6DB H6E2 109.4 . . ?
H6E1 C6DB H6E2 108 . . ?
C6DB C6EB C6FB 115.9(17) . . ?
C6DB C6EB H6F3 108.3 . . ?
C6FB C6EB H6F3 108.2 . . ?
C6DB C6EB H6F4 108.3 . . ?
C6FB C6EB H6F4 108.4 . . ?
H6F3 C6EB H6F4 107.4 . . ?
C6EB C6FB C6GB 106.5(18) . . ?
C6EB C6FB H6G1 110.4 . . ?
C6GB C6FB H6G1 110.4 . . ?
C6EB C6FB H6G2 110.5 . . ?
C6GB C6FB H6G2 110.5 . . ?
H6G1 C6FB H6G2 108.6 . . ?
O1LC K1 O5G 119.8(11) . . ?
O1LC K1 O4G 157.5(12) . . ?
O5G K1 O4G 77.9(4) . . ?
O1LC K1 O3G 91.0(10) . . ?
O5G K1 O3G 142.4(6) . . ?
O4G K1 O3G 79.3(4) . . ?
O1LC K1 O1G 57.5(10) . . ?
O5G K1 O1G 74.5(4) . . ?
O4G K1 O1G 145.0(6) . . ?
O3G K1 O1G 110.9(5) . . ?
O1LC K1 C1IC 21.3(8) . . ?
O5G K1 C1IC 98.5(6) . . ?
O4G K1 C1IC 164.1(8) . . ?
O3G K1 C1IC 110.9(7) . . ?
O1G K1 C1IC 44.3(4) . . ?
O1LC K1 C1H 43.6(9) . . ?
O5G K1 C1H 78.0(4) . . ?
O4G K1 C1H 155.8(6) . . ?
O3G K1 C1H 122.3(5) . . ?
O1G K1 C1H 23.44(17) . . ?
C1IC K1 C1H 24.6(3) . . ?
O1LC K1 C5I 96.7(10) . . ?
O5G K1 C5I 42.2(3) . . ?
O4G K1 C5I 88.2(4) . . ?
O3G K1 C5I 163.2(6) . . ?
O1G K1 C5I 85.7(4) . . ?
C1IC K1 C5I 79.2(7) . . ?
C1H K1 C5I 72.5(4) . . ?


loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.500 0.000 472 128 ' '
2 0.000 0.500 0.500 472 128 ' '
3 0.500 1.000 0.000 472 128 ' '
4 0.500 0.000 0.500 472 128 ' '
5 0.235 0.779 0.250 9 0 ' '
6 0.235 0.221 0.750 9 0 ' '
7 0.264 0.279 0.250 9 0 ' '
8 0.264 0.721 0.750 9 0 ' '
9 0.735 0.279 0.250 9 0 ' '
10 0.735 0.721 0.750 9 0 ' '
11 0.764 0.779 0.250 9 0 ' '
12 0.764 0.221 0.750 9 0 ' '
_platon_squeeze_void_probe_radius 1.20

_platon_squeeze_details          
;
The SQUEEZE procedure removed 10 TFE disordered solvent molecules
from the cell (namely 1.3 molecules in the asymmetric unit).

(replace by semicolon in column 1 when used as .sqf)
TITL shelx     P b c n      R = 0.21
CELL   22.5090   22.9720   35.2490     90.00     90.00     90.00
SPGR Pbcn
# Solvent Accessible Volume =    1966.9
# Electrons Found in S.A.V. =     511.4
# Note: Atoms in Void as Cxxx and Qxxx all others
C101 0.797 0.017 0.867 !       2.93 eA-3
C102 0.680 0.045 0.508 !       2.59 eA-3
C103 0.750 0.535 0.882 !       2.40 eA-3
C104 0.767 0.512 0.397 !       2.07 eA-3
C105 0.202 0.478 0.139 !       2.06 eA-3
C106 0.459 0.006 0.024 !       2.06 eA-3
C107 0.408 0.031 0.000 !       1.89 eA-3
C108 0.585 0.996 0.031 !       1.87 eA-3
C109 0.858 0.471 0.982 !       1.71 eA-3
C110 0.299 0.585 0.586 !       1.70 eA-3
C111 0.248 0.916 0.102 !       1.58 eA-3
C112 0.744 0.909 0.360 !       1.56 eA-3
C113 0.431 0.922 0.490 !       1.53 eA-3
Q114 0.279 0.749 0.920 !       1.46 eA-3
C115 0.722 0.957 0.410 !       1.22 eA-3
Q116 0.711 0.906 0.432 !       0.81 eA-3
Q117 0.812 0.788 0.493 !       0.75 eA-3
Q118 0.088 0.761 0.774 !       0.74 eA-3
Q119 0.180 0.906 0.467 !       0.74 eA-3
Q120 0.743 0.307 0.967 !       0.63 eA-3
Q121 0.874 0.940 0.976 !       0.62 eA-3
Q122 0.704 0.670 0.448 !       0.61 eA-3
Q123 0.875 0.016 0.466 !       0.59 eA-3
Q124 0.482 0.499 0.115 !       0.58 eA-3
Q125 0.093 0.156 0.570 !       0.57 eA-3
Q126 0.056 0.522 0.405 !       0.56 eA-3
Q127 0.275 0.110 0.344 !       0.55 eA-3
Q128 0.938 0.778 0.320 !       0.55 eA-3
Q129 0.915 0.186 0.813 !       0.54 eA-3
Q130 0.134 0.081 0.936 !       0.53 eA-3
Q131 0.664 0.971 0.477 !       0.53 eA-3
Q132 0.264 0.625 0.855 !       0.53 eA-3
Q133 0.858 0.863 0.038 !       0.52 eA-3
Q134 0.593 0.798 0.382 !       0.52 eA-3
Q135 0.429 0.349 0.213 !       0.51 eA-3
Q136 0.166 0.258 0.518 !       0.51 eA-3
Q137 0.755 0.613 0.663 !       0.50 eA-3
Q138 0.053 0.338 0.110 !       0.50 eA-3
Q139 0.851 0.031 0.980 !       0.50 eA-3
(replace by semicolon in column 1 when used as .sqf)
;


# END of CIF
