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

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

data_platon_tw
_database_code_depnum_ccdc_archive 'CCDC 2025594'
loop_
_audit_author_name
_audit_author_address
'Silvano Geremia'
;University of Trieste
Italy
;
_audit_update_record             
;
2020-09-21 deposited with the CCDC.	2021-06-03 downloaded from the CCDC.
;

_audit_creation_date             2020-08-26T20:01:19-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_moiety         'C75  H80  O10, C4 H8 O2'
_chemical_formula_sum            'C79 H88 O12'
_chemical_formula_weight         1229.49

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.42(8)
_cell_length_b                   20.342(12)
_cell_length_c                   21.545(17)
_cell_angle_alpha                83.045(14)
_cell_angle_beta                 80.54(8)
_cell_angle_gamma                67.32(11)
_cell_volume                     654E1(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9712
_cell_measurement_theta_min      1.335
_cell_measurement_theta_max      27.896

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

_exptl_crystal_description       plate
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_F_000             2632

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

_exptl_absorpt_coefficient_mu    0.079
_exptl_absorpt_correction_type   none
_shelx_estimated_absorpt_T_min   0.992
_shelx_estimated_absorpt_T_max   0.998

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device       'Area Detector'
_diffrn_measurement_device_type  'Dectris Pilatus 2M'
_diffrn_measurement_method       'Rotating Crystal'
_diffrn_reflns_av_R_equivalents  0.09
_diffrn_reflns_av_unetI/netI     0.0875
_diffrn_reflns_number            31258
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.335
_diffrn_reflns_theta_max         27.896
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.963
_diffrn_reflns_Laue_measured_fraction_full 0.972
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_point_group_measured_fraction_full 0.972
_diffrn_reflns_point_group_measured_fraction_max 0.963
_reflns_Friedel_coverage         0
_reflns_number_total             31258
_reflns_number_gt                19385
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'

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

_atom_sites_solution_hydrogens   geom

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

_shelx_SHELXL_version_number     2018/3
_refine_special_details          
;Refined as a 2-component twin.

2-axis (   0   1   0 ) [  -1   2   0 ], Angle () [] =  3.80 Deg, Freq =    52                                                       
        *************                
(-1.000    0.000    0.000)   (h1)   (h2)                   Nr Overlap =  9447                                                       
(-0.931    1.000   -0.112) * (k1) = (k2)                         BASF =  0.35                                                       
( 0.000    0.000   -1.000)   (l1)   (l2)                        DEL-R =-0.061,Twin
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1645P)²+5.3583P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.0127(11)
_refine_ls_number_reflns         31258
_refine_ls_number_parameters     1705
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.145
_refine_ls_R_factor_gt           0.0962
_refine_ls_wR_factor_ref         0.3057
_refine_ls_wR_factor_gt          0.2623
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.943
_refine_diff_density_min         -0.838
_refine_diff_density_rms         0.098

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


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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0105 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C101 C 0.8296(3) 0.8152(2) 0.77374(19) 0.0402(9) Uani 1 1 d . . . . .
C102 C 0.8353(3) 0.8490(2) 0.8237(2) 0.0483(11) Uani 1 1 d . . . . .
C103 C 0.8337(3) 0.8175(2) 0.8857(2) 0.0456(10) Uani 1 1 d . . . . .
H103 H 0.834203 0.842973 0.91972 0.055 Uiso 1 1 calc R U . . .
C104 C 0.8314(3) 0.7509(2) 0.89707(18) 0.0351(8) Uani 1 1 d . . . . .
H104 H 0.83464 0.729153 0.938648 0.042 Uiso 1 1 calc R U . . .
C105 C 0.8256(2) 0.64149(19) 0.85825(16) 0.0282(7) Uani 1 1 d . . . . .
C106 C 0.8124(2) 0.6114(2) 0.80878(18) 0.0321(7) Uani 1 1 d . . . . .
C107 C 0.7942(3) 0.6497(2) 0.75055(18) 0.0360(8) Uani 1 1 d . . . . .
H107 H 0.780346 0.628915 0.718526 0.043 Uiso 1 1 calc R U . . .
C108 C 0.7964(3) 0.7165(2) 0.73977(18) 0.0361(8) Uani 1 1 d . . . . .
H108 H 0.784307 0.741552 0.700074 0.043 Uiso 1 1 calc R U . . .
C109 C 0.8163(2) 0.74943(19) 0.78684(17) 0.0308(7) Uani 1 1 d . . . . .
C110 C 0.8242(2) 0.71323(19) 0.84825(16) 0.0290(7) Uani 1 1 d . . . . .
C111 C 0.8412(4) 0.8496(2) 0.7076(2) 0.0493(11) Uani 1 1 d . . . . .
H11A H 0.875822 0.879796 0.708997 0.059 Uiso 1 1 calc R U . . .
H11B H 0.781509 0.881897 0.697463 0.059 Uiso 1 1 calc R U . . .
C112 C 0.8010(4) 0.9674(3) 0.8472(4) 0.084(2) Uani 1 1 d . . . . .
H11C H 0.815094 0.952589 0.890933 0.101 Uiso 1 1 calc R U . . .
H11D H 0.737103 0.976863 0.847762 0.101 Uiso 1 1 calc R U . . .
C114 C 0.8143(6) 1.0344(3) 0.8290(4) 0.095(3) Uani 1 1 d . . . . .
H11E H 0.873943 1.024449 0.805713 0.142 Uiso 1 1 calc R U . . .
H11F H 0.808413 1.059044 0.866818 0.142 Uiso 1 1 calc R U . . .
H11G H 0.769575 1.064826 0.802076 0.142 Uiso 1 1 calc R U . . .
C113 C 0.8432(3) 0.4970(3) 0.7706(3) 0.0536(12) Uani 0.6 1 d . . P A 1
H11H H 0.816532 0.521471 0.732101 0.064 Uiso 0.6 1 calc R U P A 1
H11I H 0.827977 0.454072 0.782159 0.064 Uiso 0.6 1 calc R U P A 1
C115 C 0.9422(4) 0.4765(4) 0.7598(3) 0.0408(15) Uani 0.6 1 d . . P A 1
H11J H 0.956239 0.517815 0.740908 0.061 Uiso 0.6 1 calc R U P A 1
H11K H 0.968892 0.437481 0.731383 0.061 Uiso 0.6 1 calc R U P A 1
H11L H 0.966137 0.460963 0.800197 0.061 Uiso 0.6 1 calc R U P A 1
C117 C 0.8432(3) 0.4970(3) 0.7706(3) 0.0536(12) Uani 0.4 1 d . . P A 2
H11M H 0.793585 0.509923 0.745157 0.064 Uiso 0.4 1 calc R U P A 2
H11N H 0.890299 0.510119 0.74381 0.064 Uiso 0.4 1 calc R U P A 2
C118 C 0.8764(8) 0.4245(6) 0.7785(6) 0.047(3) Uani 0.4 1 d . . P A 2
H11O H 0.935023 0.408105 0.79291 0.071 Uiso 0.4 1 calc R U P A 2
H11P H 0.881958 0.404168 0.738347 0.071 Uiso 0.4 1 calc R U P A 2
H11Q H 0.83603 0.408994 0.81004 0.071 Uiso 0.4 1 calc R U P A 2
C201 C 1.0523(2) 0.6164(2) 0.61531(17) 0.0308(7) Uani 1 1 d . . . . .
C202 C 1.0887(2) 0.5959(2) 0.67148(18) 0.0334(8) Uani 1 1 d . . . . .
C203 C 1.0654(3) 0.6448(2) 0.71841(17) 0.0342(8) Uani 1 1 d . . . . .
H203 H 1.093864 0.630804 0.755469 0.041 Uiso 1 1 calc R U . . .
C204 C 1.0030(3) 0.7116(2) 0.71180(17) 0.0347(8) Uani 1 1 d . . . . .
H204 H 0.989249 0.74372 0.743959 0.042 Uiso 1 1 calc R U . . .
C205 C 0.8865(3) 0.8010(2) 0.65252(18) 0.0388(9) Uani 1 1 d . . . . .
C206 C 0.8532(3) 0.8235(2) 0.5951(2) 0.0435(9) Uani 1 1 d . . . . .
C207 C 0.8849(3) 0.7789(2) 0.54466(19) 0.0426(9) Uani 1 1 d . . . . .
H207 H 0.862009 0.795511 0.505567 0.051 Uiso 1 1 calc R U . . .
C208 C 0.9480(3) 0.7121(2) 0.55071(18) 0.0389(9) Uani 1 1 d . . . . .
H208 H 0.966206 0.682226 0.51637 0.047 Uiso 1 1 calc R U . . .
C209 C 0.9872(2) 0.6861(2) 0.60735(16) 0.0316(7) Uani 1 1 d . . . . .
C210 C 0.9578(3) 0.7342(2) 0.65752(17) 0.0340(8) Uani 1 1 d . . . . .
C211 C 1.0878(3) 0.5638(2) 0.56336(18) 0.0344(8) Uani 1 1 d . . . . .
H21A H 1.058871 0.587499 0.525461 0.041 Uiso 1 1 calc R U . . .
H21B H 1.152372 0.552955 0.552304 0.041 Uiso 1 1 calc R U . . .
C213 C 0.7653(4) 0.9204(3) 0.5292(3) 0.0591(13) Uani 1 1 d . . . . .
H21C H 0.737754 0.892985 0.510799 0.071 Uiso 1 1 calc R U . . .
H21D H 0.819682 0.91952 0.500882 0.071 Uiso 1 1 calc R U . . .
C212 C 1.1617(3) 0.4962(3) 0.7407(3) 0.0532(12) Uani 0.7 1 d . . P B 1
H21E H 1.102515 0.510574 0.76644 0.064 Uiso 0.7 1 calc R U P B 1
H21F H 1.198282 0.515678 0.75937 0.064 Uiso 0.7 1 calc R U P B 1
C214 C 1.2030(4) 0.4189(3) 0.7451(3) 0.0436(13) Uani 0.7 1 d . . P B 1
H21G H 1.166534 0.398738 0.728023 0.065 Uiso 0.7 1 calc R U P B 1
H21H H 1.207974 0.401736 0.789372 0.065 Uiso 0.7 1 calc R U P B 1
H21I H 1.262501 0.403852 0.720883 0.065 Uiso 0.7 1 calc R U P B 1
C216 C 1.1617(3) 0.4962(3) 0.7407(3) 0.0532(12) Uani 0.3 1 d . . P B 2
H21J H 1.153337 0.531413 0.771494 0.064 Uiso 0.3 1 calc R U P B 2
H21K H 1.219589 0.45601 0.742992 0.064 Uiso 0.3 1 calc R U P B 2
C217 C 1.0841(9) 0.4714(8) 0.7478(6) 0.039(3) Uani 0.3 1 d . . P B 2
H21L H 1.05136 0.490147 0.711302 0.058 Uiso 0.3 1 calc R U P B 2
H21M H 1.044185 0.489063 0.786373 0.058 Uiso 0.3 1 calc R U P B 2
H21N H 1.106664 0.419138 0.750266 0.058 Uiso 0.3 1 calc R U P B 2
C215 C 0.7009(5) 0.9963(3) 0.5368(4) 0.090(2) Uani 1 1 d . . . . .
H21O H 0.653917 0.997211 0.571633 0.135 Uiso 1 1 calc R U . . .
H21P H 0.674413 1.015538 0.497782 0.135 Uiso 1 1 calc R U . . .
H21Q H 0.73263 1.025328 0.54609 0.135 Uiso 1 1 calc R U . . .
C301 C 1.1955(3) 0.2951(2) 0.61106(17) 0.0345(8) Uani 1 1 d . . . . .
C302 C 1.2832(3) 0.2913(2) 0.60133(18) 0.0369(8) Uani 1 1 d . . . . .
C303 C 1.3016(3) 0.3539(2) 0.58504(19) 0.0391(9) Uani 1 1 d . . . . .
H303 H 1.361683 0.350654 0.578438 0.047 Uiso 1 1 calc R U . . .
C304 C 1.2353(3) 0.4186(2) 0.57863(18) 0.0362(8) Uani 1 1 d . . . . .
H304 H 1.249942 0.45989 0.569061 0.043 Uiso 1 1 calc R U . . .
C305 C 1.0738(3) 0.4935(2) 0.57920(16) 0.0333(8) Uani 1 1 d . . . . .
C306 C 0.9867(3) 0.4963(2) 0.58462(17) 0.0337(8) Uani 1 1 d . . . . .
C307 C 0.9693(3) 0.4328(2) 0.59751(18) 0.0372(8) Uani 1 1 d . . . . .
H307 H 0.90984 0.435257 0.600635 0.045 Uiso 1 1 calc R U . . .
C308 C 1.0359(3) 0.3683(2) 0.60553(17) 0.0352(8) Uani 1 1 d . . . . .
H308 H 1.022042 0.32663 0.614385 0.042 Uiso 1 1 calc R U . . .
C309 C 1.1263(3) 0.3622(2) 0.60088(16) 0.0326(8) Uani 1 1 d . . . . .
C310 C 1.1435(3) 0.4267(2) 0.58587(17) 0.0339(8) Uani 1 1 d . . . . .
C311 C 1.1747(3) 0.2282(2) 0.63291(18) 0.0353(8) Uani 1 1 d . . . . .
H31A H 1.142245 0.220275 0.601447 0.042 Uiso 1 1 calc R U . . .
H31B H 1.231468 0.186602 0.633903 0.042 Uiso 1 1 calc R U . . .
C312 C 1.4358(3) 0.2228(3) 0.6199(3) 0.0516(11) Uani 1 1 d . . . . .
H31C H 1.429251 0.258642 0.649534 0.062 Uiso 1 1 calc R U . . .
H31D H 1.468365 0.23301 0.579326 0.062 Uiso 1 1 calc R U . . .
C313 C 0.8322(3) 0.5678(3) 0.58267(18) 0.0395(9) Uani 1 1 d . . . . .
H31E H 0.814745 0.548626 0.624996 0.047 Uiso 1 1 calc R U . . .
H31F H 0.825063 0.540077 0.550642 0.047 Uiso 1 1 calc R U . . .
C314 C 1.4852(4) 0.1488(3) 0.6465(3) 0.0681(16) Uani 1 1 d . . . . .
H31G H 1.45224 0.139555 0.686618 0.102 Uiso 1 1 calc R U . . .
H31H H 1.544459 0.144691 0.653566 0.102 Uiso 1 1 calc R U . . .
H31I H 1.491006 0.114006 0.616742 0.102 Uiso 1 1 calc R U . . .
C315 C 0.7751(3) 0.6451(3) 0.5732(2) 0.0440(10) Uani 1 1 d . . . . .
H31J H 0.781928 0.671873 0.605585 0.066 Uiso 1 1 calc R U . . .
H31K H 0.712706 0.65033 0.576521 0.066 Uiso 1 1 calc R U . . .
H31L H 0.793335 0.663619 0.531388 0.066 Uiso 1 1 calc R U . . .
C401 C 1.1320(2) 0.25107(18) 0.86829(17) 0.0283(7) Uani 1 1 d . . . . .
C402 C 1.2190(2) 0.24789(19) 0.86284(17) 0.0293(7) Uani 1 1 d . . . . .
C403 C 1.2729(2) 0.2401(2) 0.80418(18) 0.0352(8) Uani 1 1 d . . . . .
H403 H 1.332038 0.238219 0.801413 0.042 Uiso 1 1 calc R U . . .
C404 C 1.2404(3) 0.2351(2) 0.75095(19) 0.0373(8) Uani 1 1 d . . . . .
H404 H 1.277761 0.229779 0.711729 0.045 Uiso 1 1 calc R U . . .
C405 C 1.1196(2) 0.2312(2) 0.69751(17) 0.0311(7) Uani 1 1 d . . . . .
C406 C 1.0360(3) 0.2277(2) 0.70382(18) 0.0324(7) Uani 1 1 d . . . . .
C407 C 0.9838(2) 0.2324(2) 0.76295(18) 0.0325(7) Uani 1 1 d . . . . .
H407 H 0.926698 0.22981 0.766305 0.039 Uiso 1 1 calc R U . . .
C408 C 1.0144(2) 0.2407(2) 0.81585(17) 0.0318(7) Uani 1 1 d . . . . .
H408 H 0.977743 0.244421 0.855297 0.038 Uiso 1 1 calc R U . . .
C409 C 1.0998(2) 0.24382(19) 0.81273(17) 0.0289(7) Uani 1 1 d . . . . .
C410 C 1.1529(2) 0.23756(19) 0.75293(17) 0.0300(7) Uani 1 1 d . . . . .
C411 C 1.0736(2) 0.26047(19) 0.93203(16) 0.0282(7) Uani 1 1 d . . . . .
H41A H 1.056371 0.21849 0.942587 0.034 Uiso 1 1 calc R U . . .
H41B H 1.109502 0.261 0.964549 0.034 Uiso 1 1 calc R U . . .
C412 C 1.3359(2) 0.2574(2) 0.91173(19) 0.0364(8) Uani 1 1 d . . . . .
H41C H 1.335473 0.30057 0.884889 0.044 Uiso 1 1 calc R U . . .
H41D H 1.383033 0.215126 0.892346 0.044 Uiso 1 1 calc R U . . .
C413 C 0.9142(2) 0.2362(2) 0.65068(19) 0.0374(8) Uani 1 1 d . . . . .
H41E H 0.87992 0.284876 0.665122 0.045 Uiso 1 1 calc R U . . .
H41F H 0.89432 0.201968 0.679432 0.045 Uiso 1 1 calc R U . . .
C414 C 1.3528(3) 0.2625(2) 0.9772(2) 0.0413(9) Uani 1 1 d . . . . .
H41G H 1.304527 0.303486 0.996458 0.062 Uiso 1 1 calc R U . . .
H41H H 1.409482 0.268821 0.975019 0.062 Uiso 1 1 calc R U . . .
H41I H 1.355446 0.218691 1.002796 0.062 Uiso 1 1 calc R U . . .
C415 C 0.9002(3) 0.2324(3) 0.5840(2) 0.0509(11) Uani 1 1 d . . . . .
H41J H 0.923618 0.264264 0.555676 0.076 Uiso 1 1 calc R U . . .
H41K H 0.836397 0.247109 0.581628 0.076 Uiso 1 1 calc R U . . .
H41L H 0.931349 0.183287 0.571267 0.076 Uiso 1 1 calc R U . . .
C501 C 0.9208(2) 0.52951(18) 0.92041(15) 0.0261(7) Uani 1 1 d . . . . .
C502 C 1.0036(2) 0.53434(19) 0.91346(16) 0.0273(7) Uani 1 1 d . . . . .
C503 C 1.0813(2) 0.47256(19) 0.91608(16) 0.0284(7) Uani 1 1 d . . . . .
H503 H 1.137431 0.476916 0.91263 0.034 Uiso 1 1 calc R U . . .
C504 C 1.0767(2) 0.40592(19) 0.92358(16) 0.0268(7) Uani 1 1 d . . . . .
H504 H 1.129923 0.364821 0.924802 0.032 Uiso 1 1 calc R U . . .
C505 C 0.9894(2) 0.32775(19) 0.93552(15) 0.0277(7) Uani 1 1 d . . . . .
C506 C 0.9065(2) 0.32310(19) 0.94456(15) 0.0267(7) Uani 1 1 d . . . . .
C507 C 0.8279(2) 0.38511(19) 0.94524(15) 0.0277(7) Uani 1 1 d . . . . .
H507 H 0.771624 0.380666 0.951105 0.033 Uiso 1 1 calc R U . . .
C508 C 0.8324(2) 0.4516(2) 0.93750(16) 0.0290(7) Uani 1 1 d . . . . .
H508 H 0.778846 0.492637 0.937809 0.035 Uiso 1 1 calc R U . . .
C509 C 0.9151(2) 0.46055(18) 0.92904(15) 0.0253(6) Uani 1 1 d . . . . .
C510 C 0.9943(2) 0.39746(18) 0.92951(15) 0.0244(6) Uani 1 1 d . . . . .
C511 C 0.8391(2) 0.59928(18) 0.92138(16) 0.0272(7) Uani 1 1 d . . . . .
H51A H 0.785507 0.588031 0.937092 0.033 Uiso 1 1 calc R U . . .
H51B H 0.844093 0.62992 0.951781 0.033 Uiso 1 1 calc R U . . .
C512 C 1.0877(2) 0.61024(19) 0.90121(17) 0.0292(7) Uani 1 1 d . . . . .
H51C H 1.12914 0.584262 0.865596 0.035 Uiso 1 1 calc R U . . .
H51D H 1.11491 0.590809 0.940526 0.035 Uiso 1 1 calc R U . . .
C513 C 0.8231(2) 0.2495(2) 0.93900(19) 0.0350(8) Uani 1 1 d . . . . .
H51E H 0.801984 0.280367 0.901174 0.042 Uiso 1 1 calc R U . . .
H51F H 0.775552 0.264612 0.975034 0.042 Uiso 1 1 calc R U . . .
C514 C 1.0697(3) 0.6893(2) 0.89075(19) 0.0348(8) Uani 1 1 d . . . . .
H51G H 1.045934 0.707316 0.850567 0.052 Uiso 1 1 calc R U . . .
H51H H 1.125286 0.696995 0.889718 0.052 Uiso 1 1 calc R U . . .
H51I H 1.026335 0.714694 0.925175 0.052 Uiso 1 1 calc R U . . .
C515 C 0.8448(3) 0.1721(2) 0.9277(2) 0.0435(10) Uani 1 1 d . . . . .
H51J H 0.891934 0.157581 0.892069 0.065 Uiso 1 1 calc R U . . .
H51K H 0.791464 0.166558 0.9183 0.065 Uiso 1 1 calc R U . . .
H51L H 0.864991 0.142001 0.965583 0.065 Uiso 1 1 calc R U . . .
O101 O 0.8478(4) 0.9129(2) 0.8116(2) 0.0911(17) Uani 1 1 d . . . . .
O102 O 0.8111(2) 0.54370(15) 0.82103(14) 0.0403(6) Uani 1 1 d . . . . .
O201 O 1.15068(19) 0.52806(15) 0.67780(14) 0.0418(7) Uani 1 1 d . . . . .
O202 O 0.7870(2) 0.89009(17) 0.59114(17) 0.0566(9) Uani 1 1 d . . . . .
O301 O 1.34912(19) 0.22528(16) 0.61050(14) 0.0416(7) Uani 1 1 d . . . . .
O302 O 0.92248(18) 0.56224(16) 0.57673(13) 0.0386(6) Uani 1 1 d . . . . .
O401 O 1.25072(16) 0.25106(14) 0.91739(12) 0.0321(5) Uani 1 1 d . . . . .
O402 O 1.00688(17) 0.21872(15) 0.65006(12) 0.0347(6) Uani 1 1 d . . . . .
O501 O 1.00435(16) 0.60205(13) 0.90568(12) 0.0306(5) Uani 1 1 d . . . . .
O502 O 0.90275(16) 0.25561(14) 0.95230(12) 0.0312(5) Uani 1 1 d . . . . .
C601 C 0.6266(2) 0.2926(2) 0.83717(18) 0.0344(8) Uani 1 1 d . . . . .
C602 C 0.6092(2) 0.2715(2) 0.90060(18) 0.0348(8) Uani 1 1 d . . . . .
C603 C 0.5949(2) 0.3182(2) 0.94817(18) 0.0360(8) Uani 1 1 d . . . . .
H603 H 0.585909 0.302358 0.991144 0.043 Uiso 1 1 calc R U . . .
C604 C 0.5937(2) 0.3854(2) 0.93356(17) 0.0335(8) Uani 1 1 d . . . . .
H604 H 0.580273 0.416579 0.966429 0.04 Uiso 1 1 calc R U . . .
C605 C 0.6063(2) 0.4820(2) 0.85362(17) 0.0317(7) Uani 1 1 d . . . . .
C606 C 0.6256(2) 0.5015(2) 0.79115(17) 0.0337(8) Uani 1 1 d . . . . .
C607 C 0.6567(3) 0.4502(2) 0.74527(18) 0.0380(8) Uani 1 1 d . . . . .
H607 H 0.673667 0.463891 0.702922 0.046 Uiso 1 1 calc R U . . .
C608 C 0.6629(3) 0.3822(2) 0.76025(18) 0.0383(9) Uani 1 1 d . . . . .
H608 H 0.686098 0.348562 0.728667 0.046 Uiso 1 1 calc R U . . .
C609 C 0.6351(2) 0.3601(2) 0.82258(17) 0.0336(8) Uani 1 1 d . . . . .
C610 C 0.6121(2) 0.4101(2) 0.87033(17) 0.0319(8) Uani 1 1 d . . . . .
C611 C 0.6312(3) 0.2434(2) 0.7879(2) 0.0433(10) Uani 1 1 d . . . . .
H61A H 0.598137 0.212891 0.807572 0.052 Uiso 1 1 calc R U . . .
H61B H 0.694315 0.211478 0.778477 0.052 Uiso 1 1 calc R U . . .
C612 C 0.5992(3) 0.1784(2) 0.97832(19) 0.0405(9) Uani 1 1 d . . . . .
H61C H 0.545629 0.211097 1.003016 0.049 Uiso 1 1 calc R U . . .
H61D H 0.652311 0.174777 0.996744 0.049 Uiso 1 1 calc R U . . .
C613 C 0.6025(4) 0.5996(3) 0.7145(2) 0.0350(12) Uani 0.7 1 d . . P C 1
H61E H 0.564968 0.579257 0.698061 0.042 Uiso 0.7 1 calc R U P C 1
H61F H 0.660168 0.586547 0.68684 0.042 Uiso 0.7 1 calc R U P C 1
C615 C 0.5571(3) 0.6799(3) 0.7136(2) 0.0458(10) Uani 0.7 1 d . . P C 1
H61J H 0.50244 0.692703 0.743547 0.069 Uiso 0.7 1 calc R U P C 1
H61K H 0.542398 0.698778 0.671105 0.069 Uiso 0.7 1 calc R U P C 1
H61L H 0.597085 0.700253 0.725587 0.069 Uiso 0.7 1 calc R U P C 1
C616 C 0.5477(14) 0.6096(10) 0.7349(9) 0.057(4) Uani 0.3 1 d . . P C 2
H61P H 0.487907 0.617571 0.758469 0.069 Uiso 0.3 1 calc R U P C 2
H61Q H 0.555776 0.581824 0.698182 0.069 Uiso 0.3 1 calc R U P C 2
C617 C 0.5571(3) 0.6799(3) 0.7136(2) 0.0458(10) Uani 0.3 1 d . . P C 2
H61M H 0.499418 0.718915 0.722205 0.069 Uiso 0.3 1 calc R U P C 2
H61N H 0.577564 0.680737 0.668247 0.069 Uiso 0.3 1 calc R U P C 2
H61O H 0.600551 0.685725 0.736466 0.069 Uiso 0.3 1 calc R U P C 2
C614 C 0.5942(4) 0.1066(3) 0.9800(3) 0.0675(16) Uani 1 1 d . . . . .
H61G H 0.546398 0.10972 0.956534 0.101 Uiso 1 1 calc R U . . .
H61H H 0.582002 0.089957 1.023818 0.101 Uiso 1 1 calc R U . . .
H61I H 0.651004 0.072977 0.960642 0.101 Uiso 1 1 calc R U . . .
C701 C 0.4391(2) 0.4494(2) 0.65472(17) 0.0319(7) Uani 1 1 d . . . . .
C702 C 0.3924(2) 0.4800(2) 0.71028(17) 0.0335(8) Uani 1 1 d . . . . .
C703 C 0.4030(3) 0.4407(2) 0.76883(17) 0.0376(9) Uani 1 1 d . . . . .
H703 H 0.366221 0.461592 0.8057 0.045 Uiso 1 1 calc R U . . .
C704 C 0.4647(3) 0.3734(2) 0.77353(17) 0.0357(8) Uani 1 1 d . . . . .
H704 H 0.469863 0.347372 0.813357 0.043 Uiso 1 1 calc R U . . .
C705 C 0.5966(3) 0.2755(2) 0.72500(18) 0.0363(8) Uani 1 1 d . . . . .
C706 C 0.6431(3) 0.2429(2) 0.66998(18) 0.0359(8) Uani 1 1 d . . . . .
C707 C 0.6205(3) 0.2753(2) 0.61043(19) 0.0398(9) Uani 1 1 d . . . . .
H707 H 0.651114 0.250841 0.573548 0.048 Uiso 1 1 calc R U . . .
C708 C 0.5550(3) 0.3417(2) 0.60509(18) 0.0371(8) Uani 1 1 d . . . . .
H708 H 0.54348 0.363742 0.564326 0.045 Uiso 1 1 calc R U . . .
C709 C 0.5042(2) 0.3779(2) 0.65859(17) 0.0336(8) Uani 1 1 d . . . . .
C710 C 0.5220(3) 0.3415(2) 0.71912(17) 0.0338(8) Uani 1 1 d . . . . .
C711 C 0.4172(2) 0.4911(2) 0.59208(17) 0.0335(8) Uani 1 1 d . . . . .
H71A H 0.453461 0.459994 0.557725 0.04 Uiso 1 1 calc R U . . .
H71B H 0.353907 0.50136 0.588812 0.04 Uiso 1 1 calc R U . . .
C712 C 0.3512(6) 0.5978(3) 0.7384(4) 0.108(3) Uani 1 1 d . . . . .
H71C H 0.407887 0.601224 0.717369 0.129 Uiso 1 1 calc R U . . .
H71D H 0.359677 0.578869 0.782422 0.129 Uiso 1 1 calc R U . . .
C713 C 0.7466(3) 0.1360(3) 0.6231(3) 0.0598(14) Uani 1 1 d . . . . .
H71E H 0.777689 0.158483 0.589142 0.072 Uiso 1 1 calc R U . . .
H71F H 0.697302 0.130123 0.606351 0.072 Uiso 1 1 calc R U . . .
C714 C 0.2823(3) 0.6686(3) 0.7391(2) 0.0497(11) Uani 1 1 d . . . . .
H71G H 0.261348 0.68218 0.697609 0.075 Uiso 1 1 calc R U . . .
H71H H 0.306467 0.702803 0.748787 0.075 Uiso 1 1 calc R U . . .
H71I H 0.232567 0.668742 0.771211 0.075 Uiso 1 1 calc R U . . .
C715 C 0.8110(4) 0.0640(3) 0.6465(3) 0.085(2) Uani 1 1 d . . . . .
H71J H 0.859806 0.070617 0.662353 0.127 Uiso 1 1 calc R U . . .
H71K H 0.835233 0.032112 0.611734 0.127 Uiso 1 1 calc R U . . .
H71L H 0.779544 0.042843 0.680551 0.127 Uiso 1 1 calc R U . . .
C801 C 0.3108(3) 0.7613(2) 0.55765(17) 0.0390(9) Uani 1 1 d . . . . .
C802 C 0.2251(3) 0.7642(2) 0.55884(17) 0.0365(8) Uani 1 1 d . . . . .
C803 C 0.2053(3) 0.7014(2) 0.57244(17) 0.0349(8) Uani 1 1 d . . . . .
H803 H 0.145591 0.704628 0.575128 0.042 Uiso 1 1 calc R U . . .
C804 C 0.2716(3) 0.6366(2) 0.58167(17) 0.0333(8) Uani 1 1 d . . . . .
H804 H 0.256626 0.595561 0.592491 0.04 Uiso 1 1 calc R U . . .
C805 C 0.4321(2) 0.5611(2) 0.58094(17) 0.0341(8) Uani 1 1 d . . . . .
C806 C 0.5194(3) 0.5581(2) 0.57282(17) 0.0386(9) Uani 1 1 d . . . . .
C807 C 0.5381(3) 0.6206(3) 0.56035(18) 0.0434(10) Uani 1 1 d . . . . .
H807 H 0.598117 0.617374 0.554959 0.052 Uiso 1 1 calc R U . . .
C808 C 0.4711(3) 0.6861(3) 0.55589(18) 0.0422(10) Uani 1 1 d . . . . .
H808 H 0.485168 0.72766 0.547713 0.051 Uiso 1 1 calc R U . . .
C809 C 0.3806(3) 0.6930(2) 0.56325(17) 0.0359(8) Uani 1 1 d . . . . .
C810 C 0.3620(3) 0.6288(2) 0.57553(16) 0.0328(8) Uani 1 1 d . . . . .
C811 C 0.3278(3) 0.8306(3) 0.55145(19) 0.0454(10) Uani 1 1 d . . . . .
H81A H 0.271446 0.870999 0.544957 0.054 Uiso 1 1 calc R U . . .
H81B H 0.370993 0.829943 0.513396 0.054 Uiso 1 1 calc R U . . .
C812 C 0.0690(3) 0.8390(2) 0.5701(2) 0.0414(9) Uani 1 1 d . . . . .
H81C H 0.062509 0.827057 0.616091 0.05 Uiso 1 1 calc R U . . .
H81D H 0.050564 0.80738 0.548975 0.05 Uiso 1 1 calc R U . . .
C813 C 0.6744(3) 0.4846(3) 0.56706(19) 0.0449(11) Uani 1 1 d . . . . .
H81E H 0.685011 0.512065 0.597699 0.054 Uiso 1 1 calc R U . . .
H81F H 0.688742 0.503744 0.523966 0.054 Uiso 1 1 calc R U . . .
C814 C 0.0126(4) 0.9162(3) 0.5556(3) 0.0673(15) Uani 1 1 d . . . . .
H81G H 0.030301 0.946848 0.577785 0.101 Uiso 1 1 calc R U . . .
H81H H -0.050204 0.924141 0.569525 0.101 Uiso 1 1 calc R U . . .
H81I H 0.020933 0.927687 0.510081 0.101 Uiso 1 1 calc R U . . .
C815 C 0.7313(3) 0.4074(3) 0.5753(2) 0.0501(12) Uani 1 1 d . . . . .
H81J H 0.715415 0.388697 0.61767 0.075 Uiso 1 1 calc R U . . .
H81K H 0.793997 0.40175 0.56977 0.075 Uiso 1 1 calc R U . . .
H81L H 0.721739 0.380989 0.543812 0.075 Uiso 1 1 calc R U . . .
C901 C 0.2993(3) 0.8605(2) 0.78450(18) 0.0338(8) Uani 1 1 d . . . . .
C902 C 0.2129(3) 0.8618(2) 0.79010(18) 0.0338(8) Uani 1 1 d . . . . .
C903 C 0.1756(3) 0.8577(2) 0.73663(19) 0.0369(8) Uani 1 1 d . . . . .
H903 H 0.116395 0.859048 0.741297 0.044 Uiso 1 1 calc R U . . .
C904 C 0.2244(3) 0.8518(2) 0.67832(19) 0.0372(8) Uani 1 1 d . . . . .
H904 H 0.198558 0.849079 0.642844 0.045 Uiso 1 1 calc R U . . .
C905 C 0.3635(3) 0.8439(3) 0.6081(2) 0.0473(11) Uani 1 1 d . . . . .
C906 C 0.4436(4) 0.8524(4) 0.6013(2) 0.0650(16) Uani 1 1 d . . . . .
C907 C 0.4767(4) 0.8638(3) 0.6531(2) 0.0583(13) Uani 1 1 d . . . . .
H907 H 0.53147 0.870814 0.646957 0.07 Uiso 1 1 calc R U . . .
C908 C 0.4315(3) 0.8652(2) 0.7127(2) 0.0452(10) Uani 1 1 d . . . . .
H908 H 0.456067 0.871623 0.747351 0.054 Uiso 1 1 calc R U . . .
C909 C 0.3482(3) 0.8570(2) 0.7230(2) 0.0384(8) Uani 1 1 d . . . . .
C910 C 0.3123(3) 0.8497(2) 0.66966(19) 0.0381(8) Uani 1 1 d . . . . .
C911 C 0.3377(3) 0.8667(2) 0.84250(19) 0.0348(8) Uani 1 1 d . . . . .
H91A H 0.291566 0.872127 0.879527 0.042 Uiso 1 1 calc R U . . .
H91B H 0.350998 0.910733 0.836372 0.042 Uiso 1 1 calc R U . . .
C912 C 0.0739(3) 0.8735(2) 0.8553(2) 0.0397(9) Uani 1 1 d . . . . .
H91C H 0.069516 0.831398 0.839514 0.048 Uiso 1 1 calc R U . . .
H91D H 0.039736 0.916704 0.830347 0.048 Uiso 1 1 calc R U . . .
C914 C 0.0375(3) 0.8796(3) 0.9242(2) 0.0508(11) Uani 1 1 d . . . . .
H91E H 0.073478 0.83755 0.948539 0.076 Uiso 1 1 calc R U . . .
H91F H -0.024257 0.882512 0.930043 0.076 Uiso 1 1 calc R U . . .
H91G H 0.039516 0.922699 0.938684 0.076 Uiso 1 1 calc R U . . .
C913 C 0.5672(3) 0.8650(2) 0.5269(2) 0.0425(9) Uani 0.6 1 d . . P D 1
H91H H 0.564983 0.902931 0.552592 0.051 Uiso 0.6 1 calc R U P D 1
H91I H 0.57816 0.878799 0.481559 0.051 Uiso 0.6 1 calc R U P D 1
C915 C 0.6319(5) 0.7960(4) 0.5446(4) 0.0513(18) Uani 0.6 1 d . . P D 1
H91J H 0.61775 0.783715 0.589404 0.077 Uiso 0.6 1 calc R U P D 1
H91K H 0.691493 0.797843 0.537084 0.077 Uiso 0.6 1 calc R U P D 1
H91L H 0.630274 0.759665 0.519316 0.077 Uiso 0.6 1 calc R U P D 1
C917 C 0.5672(3) 0.8650(2) 0.5269(2) 0.0425(9) Uani 0.4 1 d . . P D 2
H91M H 0.60703 0.840045 0.490239 0.051 Uiso 0.4 1 calc R U P D 2
H91N H 0.600554 0.855081 0.563444 0.051 Uiso 0.4 1 calc R U P D 2
C918 C 0.5228(7) 0.9402(6) 0.5123(7) 0.051(3) Uani 0.4 1 d . . P D 2
H91O H 0.482507 0.947442 0.481102 0.076 Uiso 0.4 1 calc R U P D 2
H91P H 0.567161 0.961158 0.495194 0.076 Uiso 0.4 1 calc R U P D 2
H91Q H 0.488644 0.963306 0.550795 0.076 Uiso 0.4 1 calc R U P D 2
C001 C 0.4992(2) 0.6034(2) 0.89519(16) 0.0291(7) Uani 1 1 d . . . . .
C002 C 0.4175(2) 0.59551(19) 0.90437(16) 0.0281(7) Uani 1 1 d . . . . .
C003 C 0.3377(2) 0.6550(2) 0.89941(16) 0.0308(7) Uani 1 1 d . . . . .
H003 H 0.282326 0.648805 0.907133 0.037 Uiso 1 1 calc R U . . .
C004 C 0.3397(2) 0.7218(2) 0.88342(17) 0.0314(7) Uani 1 1 d . . . . .
H004 H 0.285443 0.761114 0.878935 0.038 Uiso 1 1 calc R U . . .
C005 C 0.4220(3) 0.8037(2) 0.85725(17) 0.0335(8) Uani 1 1 d . . . . .
C006 C 0.5019(3) 0.8127(2) 0.85511(18) 0.0359(8) Uani 1 1 d . . . . .
C007 C 0.5807(3) 0.7536(2) 0.86482(18) 0.0362(8) Uani 1 1 d . . . . .
H007 H 0.634778 0.760881 0.863289 0.043 Uiso 1 1 calc R U . . .
C008 C 0.5809(2) 0.6866(2) 0.87626(17) 0.0340(8) Uani 1 1 d . . . . .
H008 H 0.635528 0.64775 0.880742 0.041 Uiso 1 1 calc R U . . .
C009 C 0.5009(2) 0.6730(2) 0.88176(16) 0.0300(7) Uani 1 1 d . . . . .
C010 C 0.4203(2) 0.73378(19) 0.87345(16) 0.0283(7) Uani 1 1 d . . . . .
C011 C 0.5826(2) 0.5370(2) 0.90232(17) 0.0315(7) Uani 1 1 d . . . . .
H01A H 0.575184 0.513552 0.944712 0.038 Uiso 1 1 calc R U . . .
H01B H 0.633496 0.552243 0.900409 0.038 Uiso 1 1 calc R U . . .
C012 C 0.3376(2) 0.5167(2) 0.92695(18) 0.0322(7) Uani 1 1 d . . . . .
H01C H 0.310136 0.532901 0.88744 0.039 Uiso 1 1 calc R U . . .
H01D H 0.295774 0.544611 0.961449 0.039 Uiso 1 1 calc R U . . .
C013 C 0.5852(4) 0.8891(3) 0.8225(3) 0.0665(15) Uani 1 1 d . . . . .
H01E H 0.618476 0.857331 0.787967 0.08 Uiso 1 1 calc R U . . .
H01F H 0.621472 0.875658 0.857783 0.08 Uiso 1 1 calc R U . . .
C014 C 0.3569(3) 0.4381(2) 0.94180(18) 0.0355(8) Uani 1 1 d . . . . .
H01G H 0.398914 0.4109 0.907638 0.053 Uiso 1 1 calc R U . . .
H01H H 0.301463 0.429456 0.94598 0.053 Uiso 1 1 calc R U . . .
H01I H 0.382908 0.422808 0.981413 0.053 Uiso 1 1 calc R U . . .
C015 C 0.5673(5) 0.9654(4) 0.7998(5) 0.106(3) Uani 1 1 d . . . . .
H01J H 0.529485 0.978747 0.766008 0.158 Uiso 1 1 calc R U . . .
H01K H 0.623736 0.971123 0.78376 0.158 Uiso 1 1 calc R U . . .
H01L H 0.53697 0.996217 0.834827 0.158 Uiso 1 1 calc R U . . .
O601 O 0.6048(2) 0.20514(16) 0.91343(14) 0.0424(7) Uani 1 1 d . . . . .
O602 O 0.61688(18) 0.57122(15) 0.77583(13) 0.0370(6) Uani 1 1 d . . . . .
O701 O 0.33212(17) 0.54929(15) 0.70737(13) 0.0355(6) Uani 1 1 d . . . . .
O702 O 0.7131(2) 0.17908(16) 0.67659(14) 0.0483(8) Uani 1 1 d . . . . .
O801 O 0.1595(2) 0.82990(16) 0.54719(13) 0.0414(6) Uani 1 1 d . . . . .
O802 O 0.58379(18) 0.49072(18) 0.57729(13) 0.0424(7) Uani 1 1 d . . . . .
O901 O 0.16539(18) 0.86607(15) 0.84975(13) 0.0365(6) Uani 1 1 d . . . . .
O902 O 0.4893(4) 0.8484(4) 0.54141(18) 0.113(2) Uani 1 1 d . . . . .
O001 O 0.41975(16) 0.52717(14) 0.92016(12) 0.0334(6) Uani 1 1 d . . . . .
O002 O 0.5007(2) 0.88138(16) 0.84338(15) 0.0446(7) Uani 1 1 d . . . . .
C1A C 1.2466(6) 0.0644(4) 0.9384(4) 0.090(2) Uani 1 1 d . . . . .
C2A C 1.3390(7) 0.0663(4) 0.9202(5) 0.120(3) Uani 1 1 d . . . . .
H2A1 H 1.360914 0.073066 0.957689 0.179 Uiso 1 1 calc R U . . .
H2A2 H 1.336386 0.105978 0.888802 0.179 Uiso 1 1 calc R U . . .
H2A3 H 1.379338 0.021263 0.902391 0.179 Uiso 1 1 calc R U . . .
O1A O 1.2089(4) 0.0653(4) 0.9906(3) 0.120(2) Uani 1 1 d . . . . .
O2A O 1.2128(4) 0.0553(2) 0.8914(2) 0.0908(15) Uani 1 1 d . . . . .
C3A C 1.1221(6) 0.0520(4) 0.9047(4) 0.091(2) Uani 1 1 d . . . . .
H3A1 H 1.122847 0.009682 0.932937 0.11 Uiso 1 1 calc R U . . .
H3A2 H 1.078684 0.095465 0.924616 0.11 Uiso 1 1 calc R U . . .
C4A C 1.0998(5) 0.0470(3) 0.8430(4) 0.085(2) Uani 1 1 d . . . . .
H4A1 H 1.098495 0.08974 0.81606 0.128 Uiso 1 1 calc R U . . .
H4A2 H 1.041168 0.043484 0.848129 0.128 Uiso 1 1 calc R U . . .
H4A3 H 1.144605 0.00458 0.823549 0.128 Uiso 1 1 calc R U . . .
C1B C 1.2764(6) 0.0402(3) 0.6682(4) 0.086(2) Uani 1 1 d . . . . .
C2B C 1.3229(6) 0.0447(4) 0.7217(4) 0.094(2) Uani 1 1 d . . . . .
H2B1 H 1.386858 0.030084 0.707786 0.14 Uiso 1 1 calc R U . . .
H2B2 H 1.312784 0.012883 0.757567 0.14 Uiso 1 1 calc R U . . .
H2B3 H 1.299013 0.093849 0.734578 0.14 Uiso 1 1 calc R U . . .
O1B O 1.3064(5) 0.0417(3) 0.6132(3) 0.118(2) Uani 1 1 d . . . . .
O2B O 1.1945(4) 0.0396(2) 0.6908(2) 0.0857(14) Uani 1 1 d . . . . .
C3B C 1.1425(5) 0.0401(4) 0.6382(5) 0.103(3) Uani 1 1 d . . . . .
H3B1 H 1.171478 -0.003334 0.614244 0.123 Uiso 1 1 calc R U . . .
H3B2 H 1.132989 0.083108 0.608931 0.123 Uiso 1 1 calc R U . . .
C4B C 1.0466(6) 0.0417(3) 0.6835(6) 0.142(5) Uani 1 1 d . . . . .
H4B1 H 1.045251 -0.006417 0.688542 0.212 Uiso 1 1 calc R U . . .
H4B2 H 0.995452 0.074302 0.663001 0.212 Uiso 1 1 calc R U . . .
H4B3 H 1.043715 0.058163 0.724996 0.212 Uiso 1 1 calc R 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
C101 C102 1.380(6) . ?
C101 C109 1.425(6) . ?
C101 C111 1.526(6) . ?
C102 O101 1.380(6) . ?
C102 C103 1.410(6) . ?
C103 C104 1.362(6) . ?
C103 H103 0.95 . ?
C104 C110 1.419(5) . ?
C104 H104 0.95 . ?
C105 C106 1.377(5) . ?
C105 C110 1.441(5) . ?
C105 C511 1.518(5) . ?
C106 O102 1.377(5) . ?
C106 C107 1.406(5) . ?
C107 C108 1.364(6) . ?
C107 H107 0.95 . ?
C108 C109 1.424(5) . ?
C108 H108 0.95 . ?
C109 C110 1.434(5) . ?
C111 C205 1.538(6) . ?
C111 H11A 0.99 . ?
C111 H11B 0.99 . ?
C112 O101 1.329(7) . ?
C112 C114 1.460(8) . ?
C112 H11C 0.99 . ?
C112 H11D 0.99 . ?
C114 H11E 0.98 . ?
C114 H11F 0.98 . ?
C114 H11G 0.98 . ?
C113 O102 1.427(5) . ?
C113 C115 1.500(11) . ?
C113 H11H 0.99 . ?
C113 H11I 0.99 . ?
C115 H11J 0.98 . ?
C115 H11K 0.98 . ?
C115 H11L 0.98 . ?
C117 C118 1.360(12) . ?
C117 O102 1.427(5) . ?
C117 H11M 0.99 . ?
C117 H11N 0.99 . ?
C118 H11O 0.98 . ?
C118 H11P 0.98 . ?
C118 H11Q 0.98 . ?
C201 C202 1.385(5) . ?
C201 C209 1.420(6) . ?
C201 C211 1.527(5) . ?
C202 O201 1.369(5) . ?
C202 C203 1.408(5) . ?
C203 C204 1.358(6) . ?
C203 H203 0.95 . ?
C204 C210 1.421(6) . ?
C204 H204 0.95 . ?
C205 C206 1.389(6) . ?
C205 C210 1.416(7) . ?
C206 O202 1.375(6) . ?
C206 C207 1.403(6) . ?
C207 C208 1.360(7) . ?
C207 H207 0.95 . ?
C208 C209 1.423(5) . ?
C208 H208 0.95 . ?
C209 C210 1.442(5) . ?
C211 C305 1.524(5) . ?
C211 H21A 0.99 . ?
C211 H21B 0.99 . ?
C213 O202 1.442(6) . ?
C213 C215 1.507(9) . ?
C213 H21C 0.99 . ?
C213 H21D 0.99 . ?
C212 O201 1.439(6) . ?
C212 C214 1.451(8) . ?
C212 H21E 0.99 . ?
C212 H21F 0.99 . ?
C214 H21G 0.98 . ?
C214 H21H 0.98 . ?
C214 H21I 0.98 . ?
C216 O201 1.439(6) . ?
C216 C217 1.522(16) . ?
C216 H21J 0.99 . ?
C216 H21K 0.99 . ?
C217 H21L 0.98 . ?
C217 H21M 0.98 . ?
C217 H21N 0.98 . ?
C215 H21O 0.98 . ?
C215 H21P 0.98 . ?
C215 H21Q 0.98 . ?
C301 C302 1.393(9) . ?
C301 C309 1.419(7) . ?
C301 C311 1.532(6) . ?
C302 O301 1.379(6) . ?
C302 C303 1.410(6) . ?
C303 C304 1.356(7) . ?
C303 H303 0.95 . ?
C304 C310 1.435(9) . ?
C304 H304 0.95 . ?
C305 C306 1.395(9) . ?
C305 C310 1.409(7) . ?
C306 O302 1.362(6) . ?
C306 C307 1.413(6) . ?
C307 C308 1.358(7) . ?
C307 H307 0.95 . ?
C308 C309 1.429(9) . ?
C308 H308 0.95 . ?
C309 C310 1.436(6) . ?
C311 C405 1.524(6) . ?
C311 H31A 0.99 . ?
C311 H31B 0.99 . ?
C312 O301 1.452(9) . ?
C312 C314 1.501(8) . ?
C312 H31C 0.99 . ?
C312 H31D 0.99 . ?
C313 O302 1.428(9) . ?
C313 C315 1.497(7) . ?
C313 H31E 0.99 . ?
C313 H31F 0.99 . ?
C314 H31G 0.98 . ?
C314 H31H 0.98 . ?
C314 H31I 0.98 . ?
C315 H31J 0.98 . ?
C315 H31K 0.98 . ?
C315 H31L 0.98 . ?
C401 C402 1.390(9) . ?
C401 C409 1.430(5) . ?
C401 C411 1.527(5) . ?
C402 O401 1.379(5) . ?
C402 C403 1.406(6) . ?
C403 C404 1.371(6) . ?
C403 H403 0.95 . ?
C404 C410 1.412(9) . ?
C404 H404 0.95 . ?
C405 C406 1.385(9) . ?
C405 C410 1.431(5) . ?
C406 O402 1.380(5) . ?
C406 C407 1.405(6) . ?
C407 C408 1.371(5) . ?
C407 H407 0.95 . ?
C408 C409 1.419(9) . ?
C408 H408 0.95 . ?
C409 C410 1.421(5) . ?
C411 C505 1.524(6) . ?
C411 H41A 0.99 . ?
C411 H41B 0.99 . ?
C412 O401 1.437(8) . ?
C412 C414 1.506(6) . ?
C412 H41C 0.99 . ?
C412 H41D 0.99 . ?
C413 O402 1.422(9) . ?
C413 C415 1.508(6) . ?
C413 H41E 0.99 . ?
C413 H41F 0.99 . ?
C414 H41G 0.98 . ?
C414 H41H 0.98 . ?
C414 H41I 0.98 . ?
C415 H41J 0.98 . ?
C415 H41K 0.98 . ?
C415 H41L 0.98 . ?
C501 C502 1.383(8) . ?
C501 C509 1.430(5) . ?
C501 C511 1.531(6) . ?
C502 O501 1.372(4) . ?
C502 C503 1.407(6) . ?
C503 C504 1.375(5) . ?
C503 H503 0.95 . ?
C504 C510 1.411(8) . ?
C504 H504 0.95 . ?
C505 C506 1.381(8) . ?
C505 C510 1.441(5) . ?
C506 O502 1.387(4) . ?
C506 C507 1.414(6) . ?
C507 C508 1.372(5) . ?
C507 H507 0.95 . ?
C508 C509 1.418(8) . ?
C508 H508 0.95 . ?
C509 C510 1.433(6) . ?
C511 H51A 0.99 . ?
C511 H51B 0.99 . ?
C512 O501 1.428(8) . ?
C512 C514 1.514(5) . ?
C512 H51C 0.99 . ?
C512 H51D 0.99 . ?
C513 O502 1.438(8) . ?
C513 C515 1.515(6) . ?
C513 H51E 0.99 . ?
C513 H51F 0.99 . ?
C514 H51G 0.98 . ?
C514 H51H 0.98 . ?
C514 H51I 0.98 . ?
C515 H51J 0.98 . ?
C515 H51K 0.98 . ?
C515 H51L 0.98 . ?
C601 C602 1.399(6) . ?
C601 C609 1.426(6) . ?
C601 C611 1.518(5) . ?
C602 O601 1.373(5) . ?
C602 C603 1.411(5) . ?
C603 C604 1.358(6) . ?
C603 H603 0.95 . ?
C604 C610 1.420(5) . ?
C604 H604 0.95 . ?
C605 C606 1.377(5) . ?
C605 C610 1.434(6) . ?
C605 C011 1.523(5) . ?
C606 O602 1.374(5) . ?
C606 C607 1.414(5) . ?
C607 C608 1.350(6) . ?
C607 H607 0.95 . ?
C608 C609 1.423(6) . ?
C608 H608 0.95 . ?
C609 C610 1.437(5) . ?
C611 C705 1.530(6) . ?
C611 H61A 0.99 . ?
C611 H61B 0.99 . ?
C612 O601 1.439(5) . ?
C612 C614 1.490(7) . ?
C612 H61C 0.99 . ?
C612 H61D 0.99 . ?
C613 O602 1.396(6) . ?
C613 C615 1.511(8) . ?
C613 H61E 0.99 . ?
C613 H61F 0.99 . ?
C615 H61J 0.98 . ?
C615 H61K 0.98 . ?
C615 H61L 0.98 . ?
C616 O602 1.468(17) . ?
C616 C617 1.51(2) . ?
C616 H61P 0.99 . ?
C616 H61Q 0.99 . ?
C617 H61M 0.9802 . ?
C617 H61N 0.9798 . ?
C617 H61O 0.98 . ?
C614 H61G 0.98 . ?
C614 H61H 0.98 . ?
C614 H61I 0.98 . ?
C701 C702 1.385(5) . ?
C701 C709 1.438(6) . ?
C701 C711 1.522(5) . ?
C702 O701 1.376(5) . ?
C702 C703 1.408(6) . ?
C703 C704 1.357(6) . ?
C703 H703 0.95 . ?
C704 C710 1.425(5) . ?
C704 H704 0.95 . ?
C705 C706 1.389(5) . ?
C705 C710 1.435(7) . ?
C706 O702 1.374(6) . ?
C706 C707 1.407(6) . ?
C707 C708 1.370(7) . ?
C707 H707 0.95 . ?
C708 C709 1.408(5) . ?
C708 H708 0.95 . ?
C709 C710 1.435(5) . ?
C711 C805 1.521(6) . ?
C711 H71A 0.99 . ?
C711 H71B 0.99 . ?
C712 O701 1.409(6) . ?
C712 C714 1.449(8) . ?
C712 H71C 0.99 . ?
C712 H71D 0.99 . ?
C713 O702 1.437(5) . ?
C713 C715 1.524(8) . ?
C713 H71E 0.99 . ?
C713 H71F 0.99 . ?
C714 H71G 0.98 . ?
C714 H71H 0.98 . ?
C714 H71I 0.98 . ?
C715 H71J 0.98 . ?
C715 H71K 0.98 . ?
C715 H71L 0.98 . ?
C801 C802 1.381(9) . ?
C801 C809 1.427(7) . ?
C801 C811 1.525(6) . ?
C802 O801 1.380(6) . ?
C802 C803 1.422(6) . ?
C803 C804 1.366(6) . ?
C803 H803 0.95 . ?
C804 C810 1.417(9) . ?
C804 H804 0.95 . ?
C805 C806 1.394(9) . ?
C805 C810 1.421(7) . ?
C806 O802 1.374(6) . ?
C806 C807 1.406(6) . ?
C807 C808 1.366(8) . ?
C807 H807 0.95 . ?
C808 C809 1.420(9) . ?
C808 H808 0.95 . ?
C809 C810 1.438(6) . ?
C811 C905 1.532(6) . ?
C811 H81A 0.99 . ?
C811 H81B 0.99 . ?
C812 O801 1.433(9) . ?
C812 C814 1.508(7) . ?
C812 H81C 0.99 . ?
C812 H81D 0.99 . ?
C813 O802 1.426(9) . ?
C813 C815 1.492(7) . ?
C813 H81E 0.99 . ?
C813 H81F 0.99 . ?
C814 H81G 0.98 . ?
C814 H81H 0.98 . ?
C814 H81I 0.98 . ?
C815 H81J 0.98 . ?
C815 H81K 0.98 . ?
C815 H81L 0.98 . ?
C901 C902 1.395(9) . ?
C901 C909 1.427(6) . ?
C901 C911 1.527(6) . ?
C902 O901 1.383(5) . ?
C902 C903 1.415(6) . ?
C903 C904 1.367(6) . ?
C903 H903 0.95 . ?
C904 C910 1.409(9) . ?
C904 H904 0.95 . ?
C905 C906 1.375(10) . ?
C905 C910 1.440(6) . ?
C906 O902 1.376(6) . ?
C906 C907 1.398(7) . ?
C907 C908 1.370(7) . ?
C907 H907 0.95 . ?
C908 C909 1.418(9) . ?
C908 H908 0.95 . ?
C909 C910 1.422(6) . ?
C911 C005 1.530(7) . ?
C911 H91A 0.99 . ?
C911 H91B 0.99 . ?
C912 O901 1.438(9) . ?
C912 C914 1.506(6) . ?
C912 H91C 0.99 . ?
C912 H91D 0.99 . ?
C914 H91E 0.98 . ?
C914 H91F 0.98 . ?
C914 H91G 0.98 . ?
C913 O902 1.422(8) . ?
C913 C915 1.449(9) . ?
C913 H91H 0.99 . ?
C913 H91I 0.99 . ?
C915 H91J 0.98 . ?
C915 H91K 0.98 . ?
C915 H91L 0.98 . ?
C917 O902 1.422(8) . ?
C917 C918 1.439(12) . ?
C917 H91M 0.99 . ?
C917 H91N 0.99 . ?
C918 H91O 0.98 . ?
C918 H91P 0.98 . ?
C918 H91Q 0.98 . ?
C001 C002 1.391(8) . ?
C001 C009 1.421(5) . ?
C001 C011 1.522(7) . ?
C002 O001 1.378(5) . ?
C002 C003 1.409(7) . ?
C003 C004 1.374(6) . ?
C003 H003 0.95 . ?
C004 C010 1.414(8) . ?
C004 H004 0.95 . ?
C005 C006 1.387(9) . ?
C005 C010 1.432(5) . ?
C006 O002 1.382(5) . ?
C006 C007 1.412(7) . ?
C007 C008 1.353(6) . ?
C007 H007 0.95 . ?
C008 C009 1.427(8) . ?
C008 H008 0.95 . ?
C009 C010 1.440(7) . ?
C011 H01A 0.99 . ?
C011 H01B 0.99 . ?
C012 O001 1.427(8) . ?
C012 C014 1.510(6) . ?
C012 H01C 0.99 . ?
C012 H01D 0.99 . ?
C013 O002 1.447(9) . ?
C013 C015 1.499(9) . ?
C013 H01E 0.99 . ?
C013 H01F 0.99 . ?
C014 H01G 0.98 . ?
C014 H01H 0.98 . ?
C014 H01I 0.98 . ?
C015 H01J 0.98 . ?
C015 H01K 0.98 . ?
C015 H01L 0.98 . ?
C1A O1A 1.189(10) . ?
C1A O2A 1.296(10) . ?
C1A C2A 1.519(15) . ?
C2A H2A1 0.98 . ?
C2A H2A2 0.98 . ?
C2A H2A3 0.98 . ?
O2A C3A 1.495(12) . ?
C3A C4A 1.459(11) . ?
C3A H3A1 0.99 . ?
C3A H3A2 0.99 . ?
C4A H4A1 0.98 . ?
C4A H4A2 0.98 . ?
C4A H4A3 0.98 . ?
C1B O1B 1.207(9) . ?
C1B O2B 1.358(11) . ?
C1B C2B 1.513(12) . ?
C2B H2B1 0.98 . ?
C2B H2B2 0.98 . ?
C2B H2B3 0.98 . ?
O2B C3B 1.522(10) . ?
C3B C4B 1.703(16) . ?
C3B H3B1 0.99 . ?
C3B H3B2 0.99 . ?
C4B H4B1 0.98 . ?
C4B H4B2 0.98 . ?
C4B H4B3 0.98 . ?

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
C102 C101 C109 118.2(4) . . ?
C102 C101 C111 117.6(4) . . ?
C109 C101 C111 124.2(4) . . ?
C101 C102 O101 118.6(4) . . ?
C101 C102 C103 121.2(4) . . ?
O101 C102 C103 120.0(4) . . ?
C104 C103 C102 120.4(4) . . ?
C104 C103 H103 119.8 . . ?
C102 C103 H103 119.8 . . ?
C103 C104 C110 121.5(4) . . ?
C103 C104 H104 119.2 . . ?
C110 C104 H104 119.2 . . ?
C106 C105 C110 118.2(3) . . ?
C106 C105 C511 119.5(3) . . ?
C110 C105 C511 122.3(3) . . ?
O102 C106 C105 116.3(3) . . ?
O102 C106 C107 121.8(3) . . ?
C105 C106 C107 121.7(4) . . ?
C108 C107 C106 120.4(4) . . ?
C108 C107 H107 119.8 . . ?
C106 C107 H107 119.8 . . ?
C107 C108 C109 121.3(4) . . ?
C107 C108 H108 119.4 . . ?
C109 C108 H108 119.4 . . ?
C108 C109 C101 121.8(4) . . ?
C108 C109 C110 117.4(3) . . ?
C101 C109 C110 120.8(3) . . ?
C104 C110 C109 117.0(3) . . ?
C104 C110 C105 122.8(3) . . ?
C109 C110 C105 120.2(3) . . ?
C101 C111 C205 118.7(4) . . ?
C101 C111 H11A 107.6 . . ?
C205 C111 H11A 107.6 . . ?
C101 C111 H11B 107.6 . . ?
C205 C111 H11B 107.6 . . ?
H11A C111 H11B 107.1 . . ?
O101 C112 C114 117.1(6) . . ?
O101 C112 H11C 108 . . ?
C114 C112 H11C 108 . . ?
O101 C112 H11D 108 . . ?
C114 C112 H11D 108 . . ?
H11C C112 H11D 107.3 . . ?
C112 C114 H11E 109.5 . . ?
C112 C114 H11F 109.5 . . ?
H11E C114 H11F 109.5 . . ?
C112 C114 H11G 109.5 . . ?
H11E C114 H11G 109.5 . . ?
H11F C114 H11G 109.5 . . ?
O102 C113 C115 106.1(4) . . ?
O102 C113 H11H 110.5 . . ?
C115 C113 H11H 110.5 . . ?
O102 C113 H11I 110.5 . . ?
C115 C113 H11I 110.5 . . ?
H11H C113 H11I 108.7 . . ?
C113 C115 H11J 109.5 . . ?
C113 C115 H11K 109.5 . . ?
H11J C115 H11K 109.5 . . ?
C113 C115 H11L 109.5 . . ?
H11J C115 H11L 109.5 . . ?
H11K C115 H11L 109.5 . . ?
C118 C117 O102 124.4(7) . . ?
C118 C117 H11M 106.2 . . ?
O102 C117 H11M 106.2 . . ?
C118 C117 H11N 106.2 . . ?
O102 C117 H11N 106.2 . . ?
H11M C117 H11N 106.4 . . ?
C117 C118 H11O 109.5 . . ?
C117 C118 H11P 109.5 . . ?
H11O C118 H11P 109.5 . . ?
C117 C118 H11Q 109.5 . . ?
H11O C118 H11Q 109.5 . . ?
H11P C118 H11Q 109.5 . . ?
C202 C201 C209 118.9(3) . . ?
C202 C201 C211 118.1(4) . . ?
C209 C201 C211 122.9(3) . . ?
O201 C202 C201 117.4(3) . . ?
O201 C202 C203 122.1(3) . . ?
C201 C202 C203 120.5(4) . . ?
C204 C203 C202 121.4(3) . . ?
C204 C203 H203 119.3 . . ?
C202 C203 H203 119.3 . . ?
C203 C204 C210 121.0(4) . . ?
C203 C204 H204 119.5 . . ?
C210 C204 H204 119.5 . . ?
C206 C205 C210 118.6(4) . . ?
C206 C205 C111 117.4(4) . . ?
C210 C205 C111 123.9(4) . . ?
O202 C206 C205 117.0(4) . . ?
O202 C206 C207 122.4(4) . . ?
C205 C206 C207 120.7(4) . . ?
C208 C207 C206 121.1(4) . . ?
C208 C207 H207 119.4 . . ?
C206 C207 H207 119.4 . . ?
C207 C208 C209 121.4(4) . . ?
C207 C208 H208 119.3 . . ?
C209 C208 H208 119.3 . . ?
C201 C209 C208 122.7(3) . . ?
C201 C209 C210 120.6(3) . . ?
C208 C209 C210 116.8(4) . . ?
C205 C210 C204 121.9(4) . . ?
C205 C210 C209 120.9(4) . . ?
C204 C210 C209 117.2(4) . . ?
C305 C211 C201 115.8(3) . . ?
C305 C211 H21A 108.3 . . ?
C201 C211 H21A 108.3 . . ?
C305 C211 H21B 108.3 . . ?
C201 C211 H21B 108.3 . . ?
H21A C211 H21B 107.4 . . ?
O202 C213 C215 106.8(5) . . ?
O202 C213 H21C 110.4 . . ?
C215 C213 H21C 110.4 . . ?
O202 C213 H21D 110.4 . . ?
C215 C213 H21D 110.4 . . ?
H21C C213 H21D 108.6 . . ?
O201 C212 C214 114.9(5) . . ?
O201 C212 H21E 108.5 . . ?
C214 C212 H21E 108.5 . . ?
O201 C212 H21F 108.5 . . ?
C214 C212 H21F 108.5 . . ?
H21E C212 H21F 107.5 . . ?
C212 C214 H21G 109.5 . . ?
C212 C214 H21H 109.5 . . ?
H21G C214 H21H 109.5 . . ?
C212 C214 H21I 109.5 . . ?
H21G C214 H21I 109.5 . . ?
H21H C214 H21I 109.5 . . ?
O201 C216 C217 95.5(6) . . ?
O201 C216 H21J 112.6 . . ?
C217 C216 H21J 112.6 . . ?
O201 C216 H21K 112.6 . . ?
C217 C216 H21K 112.6 . . ?
H21J C216 H21K 110.1 . . ?
C216 C217 H21L 109.5 . . ?
C216 C217 H21M 109.5 . . ?
H21L C217 H21M 109.5 . . ?
C216 C217 H21N 109.5 . . ?
H21L C217 H21N 109.5 . . ?
H21M C217 H21N 109.5 . . ?
C213 C215 H21O 109.5 . . ?
C213 C215 H21P 109.5 . . ?
H21O C215 H21P 109.5 . . ?
C213 C215 H21Q 109.5 . . ?
H21O C215 H21Q 109.5 . . ?
H21P C215 H21Q 109.5 . . ?
C302 C301 C309 118.7(4) . . ?
C302 C301 C311 120.4(4) . . ?
C309 C301 C311 120.9(4) . . ?
O301 C302 C301 117.4(4) . . ?
O301 C302 C303 122.4(5) . . ?
C301 C302 C303 120.1(4) . . ?
C304 C303 C302 121.2(5) . . ?
C304 C303 H303 119.4 . . ?
C302 C303 H303 119.4 . . ?
C303 C304 C310 122.0(4) . . ?
C303 C304 H304 119 . . ?
C310 C304 H304 119 . . ?
C306 C305 C310 119.0(4) . . ?
C306 C305 C211 117.1(4) . . ?
C310 C305 C211 123.8(4) . . ?
O302 C306 C305 116.2(4) . . ?
O302 C306 C307 123.8(4) . . ?
C305 C306 C307 120.0(4) . . ?
C308 C307 C306 121.4(4) . . ?
C308 C307 H307 119.3 . . ?
C306 C307 H307 119.3 . . ?
C307 C308 C309 121.1(4) . . ?
C307 C308 H308 119.4 . . ?
C309 C308 H308 119.4 . . ?
C301 C309 C308 121.2(4) . . ?
C301 C309 C310 121.8(4) . . ?
C308 C309 C310 117.0(4) . . ?
C305 C310 C304 122.7(4) . . ?
C305 C310 C309 121.3(4) . . ?
C304 C310 C309 115.9(4) . . ?
C405 C311 C301 114.7(3) . . ?
C405 C311 H31A 108.6 . . ?
C301 C311 H31A 108.6 . . ?
C405 C311 H31B 108.6 . . ?
C301 C311 H31B 108.6 . . ?
H31A C311 H31B 107.6 . . ?
O301 C312 C314 106.6(4) . . ?
O301 C312 H31C 110.4 . . ?
C314 C312 H31C 110.4 . . ?
O301 C312 H31D 110.4 . . ?
C314 C312 H31D 110.4 . . ?
H31C C312 H31D 108.6 . . ?
O302 C313 C315 107.8(4) . . ?
O302 C313 H31E 110.1 . . ?
C315 C313 H31E 110.1 . . ?
O302 C313 H31F 110.1 . . ?
C315 C313 H31F 110.1 . . ?
H31E C313 H31F 108.5 . . ?
C312 C314 H31G 109.5 . . ?
C312 C314 H31H 109.5 . . ?
H31G C314 H31H 109.5 . . ?
C312 C314 H31I 109.5 . . ?
H31G C314 H31I 109.5 . . ?
H31H C314 H31I 109.5 . . ?
C313 C315 H31J 109.5 . . ?
C313 C315 H31K 109.5 . . ?
H31J C315 H31K 109.5 . . ?
C313 C315 H31L 109.5 . . ?
H31J C315 H31L 109.5 . . ?
H31K C315 H31L 109.5 . . ?
C402 C401 C409 118.0(3) . . ?
C402 C401 C411 120.8(3) . . ?
C409 C401 C411 121.2(4) . . ?
O401 C402 C401 117.3(3) . . ?
O401 C402 C403 121.5(4) . . ?
C401 C402 C403 121.1(4) . . ?
C404 C403 C402 120.3(4) . . ?
C404 C403 H403 119.8 . . ?
C402 C403 H403 119.8 . . ?
C403 C404 C410 121.7(4) . . ?
C403 C404 H404 119.2 . . ?
C410 C404 H404 119.2 . . ?
C406 C405 C410 118.5(4) . . ?
C406 C405 C311 120.6(3) . . ?
C410 C405 C311 120.9(4) . . ?
O402 C406 C405 117.4(3) . . ?
O402 C406 C407 121.7(4) . . ?
C405 C406 C407 120.9(4) . . ?
C408 C407 C406 120.7(4) . . ?
C408 C407 H407 119.6 . . ?
C406 C407 H407 119.6 . . ?
C407 C408 C409 121.2(4) . . ?
C407 C408 H408 119.4 . . ?
C409 C408 H408 119.4 . . ?
C408 C409 C410 117.7(3) . . ?
C408 C409 C401 120.9(3) . . ?
C410 C409 C401 121.4(4) . . ?
C404 C410 C409 117.4(4) . . ?
C404 C410 C405 121.6(4) . . ?
C409 C410 C405 120.9(4) . . ?
C505 C411 C401 115.2(3) . . ?
C505 C411 H41A 108.5 . . ?
C401 C411 H41A 108.5 . . ?
C505 C411 H41B 108.5 . . ?
C401 C411 H41B 108.5 . . ?
H41A C411 H41B 107.5 . . ?
O401 C412 C414 107.2(3) . . ?
O401 C412 H41C 110.3 . . ?
C414 C412 H41C 110.3 . . ?
O401 C412 H41D 110.3 . . ?
C414 C412 H41D 110.3 . . ?
H41C C412 H41D 108.5 . . ?
O402 C413 C415 106.7(3) . . ?
O402 C413 H41E 110.4 . . ?
C415 C413 H41E 110.4 . . ?
O402 C413 H41F 110.4 . . ?
C415 C413 H41F 110.4 . . ?
H41E C413 H41F 108.6 . . ?
C412 C414 H41G 109.5 . . ?
C412 C414 H41H 109.5 . . ?
H41G C414 H41H 109.5 . . ?
C412 C414 H41I 109.5 . . ?
H41G C414 H41I 109.5 . . ?
H41H C414 H41I 109.5 . . ?
C413 C415 H41J 109.5 . . ?
C413 C415 H41K 109.5 . . ?
H41J C415 H41K 109.5 . . ?
C413 C415 H41L 109.5 . . ?
H41J C415 H41L 109.5 . . ?
H41K C415 H41L 109.5 . . ?
C502 C501 C509 119.1(3) . . ?
C502 C501 C511 117.7(4) . . ?
C509 C501 C511 123.2(4) . . ?
O501 C502 C501 116.1(3) . . ?
O501 C502 C503 123.1(4) . . ?
C501 C502 C503 120.8(4) . . ?
C504 C503 C502 120.6(4) . . ?
C504 C503 H503 119.7 . . ?
C502 C503 H503 119.7 . . ?
C503 C504 C510 121.2(3) . . ?
C503 C504 H504 119.4 . . ?
C510 C504 H504 119.4 . . ?
C506 C505 C510 118.6(3) . . ?
C506 C505 C411 120.6(4) . . ?
C510 C505 C411 120.8(4) . . ?
C505 C506 O502 117.9(3) . . ?
C505 C506 C507 121.1(4) . . ?
O502 C506 C507 121.0(4) . . ?
C508 C507 C506 120.5(4) . . ?
C508 C507 H507 119.7 . . ?
C506 C507 H507 119.7 . . ?
C507 C508 C509 121.5(3) . . ?
C507 C508 H508 119.3 . . ?
C509 C508 H508 119.3 . . ?
C508 C509 C501 122.2(3) . . ?
C508 C509 C510 117.7(4) . . ?
C501 C509 C510 120.2(4) . . ?
C504 C510 C509 118.0(4) . . ?
C504 C510 C505 121.4(3) . . ?
C509 C510 C505 120.5(4) . . ?
C105 C511 C501 115.2(3) . . ?
C105 C511 H51A 108.5 . . ?
C501 C511 H51A 108.5 . . ?
C105 C511 H51B 108.5 . . ?
C501 C511 H51B 108.5 . . ?
H51A C511 H51B 107.5 . . ?
O501 C512 C514 107.4(3) . . ?
O501 C512 H51C 110.2 . . ?
C514 C512 H51C 110.2 . . ?
O501 C512 H51D 110.2 . . ?
C514 C512 H51D 110.2 . . ?
H51C C512 H51D 108.5 . . ?
O502 C513 C515 107.9(3) . . ?
O502 C513 H51E 110.1 . . ?
C515 C513 H51E 110.1 . . ?
O502 C513 H51F 110.1 . . ?
C515 C513 H51F 110.1 . . ?
H51E C513 H51F 108.4 . . ?
C512 C514 H51G 109.5 . . ?
C512 C514 H51H 109.5 . . ?
H51G C514 H51H 109.5 . . ?
C512 C514 H51I 109.5 . . ?
H51G C514 H51I 109.5 . . ?
H51H C514 H51I 109.5 . . ?
C513 C515 H51J 109.5 . . ?
C513 C515 H51K 109.5 . . ?
H51J C515 H51K 109.5 . . ?
C513 C515 H51L 109.5 . . ?
H51J C515 H51L 109.5 . . ?
H51K C515 H51L 109.5 . . ?
C112 O101 C102 120.5(5) . . ?
C106 O102 C117 117.8(4) . . ?
C106 O102 C113 117.8(4) . . ?
C202 O201 C216 117.4(3) . . ?
C202 O201 C212 117.4(3) . . ?
C206 O202 C213 117.4(4) . . ?
C302 O301 C312 117.9(4) . . ?
C306 O302 C313 118.2(4) . . ?
C402 O401 C412 118.0(3) . . ?
C406 O402 C413 118.2(3) . . ?
C502 O501 C512 118.4(3) . . ?
C506 O502 C513 117.2(3) . . ?
C602 C601 C609 118.2(3) . . ?
C602 C601 C611 117.8(4) . . ?
C609 C601 C611 124.0(4) . . ?
O601 C602 C601 117.0(3) . . ?
O601 C602 C603 122.6(4) . . ?
C601 C602 C603 120.4(4) . . ?
C604 C603 C602 121.1(4) . . ?
C604 C603 H603 119.4 . . ?
C602 C603 H603 119.4 . . ?
C603 C604 C610 121.5(3) . . ?
C603 C604 H604 119.2 . . ?
C610 C604 H604 119.2 . . ?
C606 C605 C610 118.6(3) . . ?
C606 C605 C011 118.6(4) . . ?
C610 C605 C011 122.7(3) . . ?
O602 C606 C605 117.7(3) . . ?
O602 C606 C607 121.8(4) . . ?
C605 C606 C607 120.5(4) . . ?
C608 C607 C606 121.5(4) . . ?
C608 C607 H607 119.2 . . ?
C606 C607 H607 119.2 . . ?
C607 C608 C609 121.1(4) . . ?
C607 C608 H608 119.5 . . ?
C609 C608 H608 119.5 . . ?
C608 C609 C601 122.0(3) . . ?
C608 C609 C610 117.1(4) . . ?
C601 C609 C610 120.8(4) . . ?
C604 C610 C605 122.3(3) . . ?
C604 C610 C609 117.1(4) . . ?
C605 C610 C609 120.6(3) . . ?
C601 C611 C705 119.5(4) . . ?
C601 C611 H61A 107.5 . . ?
C705 C611 H61A 107.5 . . ?
C601 C611 H61B 107.5 . . ?
C705 C611 H61B 107.5 . . ?
H61A C611 H61B 107 . . ?
O601 C612 C614 107.7(4) . . ?
O601 C612 H61C 110.2 . . ?
C614 C612 H61C 110.2 . . ?
O601 C612 H61D 110.2 . . ?
C614 C612 H61D 110.2 . . ?
H61C C612 H61D 108.5 . . ?
O602 C613 C615 110.2(4) . . ?
O602 C613 H61E 109.6 . . ?
C615 C613 H61E 109.6 . . ?
O602 C613 H61F 109.6 . . ?
C615 C613 H61F 109.6 . . ?
H61E C613 H61F 108.1 . . ?
C613 C615 H61J 109.5 . . ?
C613 C615 H61K 109.5 . . ?
H61J C615 H61K 109.5 . . ?
C613 C615 H61L 109.5 . . ?
H61J C615 H61L 109.5 . . ?
H61K C615 H61L 109.5 . . ?
O602 C616 C617 106.6(11) . . ?
O602 C616 H61P 110.4 . . ?
C617 C616 H61P 110.4 . . ?
O602 C616 H61Q 110.4 . . ?
C617 C616 H61Q 110.4 . . ?
H61P C616 H61Q 108.6 . . ?
C616 C617 H61M 109.5 . . ?
C616 C617 H61N 109.5 . . ?
H61M C617 H61N 109.5 . . ?
C616 C617 H61O 109.5 . . ?
H61M C617 H61O 109.5 . . ?
H61N C617 H61O 109.5 . . ?
C612 C614 H61G 109.5 . . ?
C612 C614 H61H 109.5 . . ?
H61G C614 H61H 109.5 . . ?
C612 C614 H61I 109.5 . . ?
H61G C614 H61I 109.5 . . ?
H61H C614 H61I 109.5 . . ?
C702 C701 C709 118.2(4) . . ?
C702 C701 C711 119.3(4) . . ?
C709 C701 C711 122.4(3) . . ?
O701 C702 C701 118.8(4) . . ?
O701 C702 C703 119.9(3) . . ?
C701 C702 C703 121.3(4) . . ?
C704 C703 C702 121.2(3) . . ?
C704 C703 H703 119.4 . . ?
C702 C703 H703 119.4 . . ?
C703 C704 C710 120.4(4) . . ?
C703 C704 H704 119.8 . . ?
C710 C704 H704 119.8 . . ?
C706 C705 C710 117.7(4) . . ?
C706 C705 C611 119.1(4) . . ?
C710 C705 C611 123.0(3) . . ?
O702 C706 C705 116.9(4) . . ?
O702 C706 C707 122.0(3) . . ?
C705 C706 C707 121.1(4) . . ?
C708 C707 C706 120.7(3) . . ?
C708 C707 H707 119.7 . . ?
C706 C707 H707 119.7 . . ?
C707 C708 C709 121.6(4) . . ?
C707 C708 H708 119.2 . . ?
C709 C708 H708 119.2 . . ?
C708 C709 C710 117.2(4) . . ?
C708 C709 C701 122.9(4) . . ?
C710 C709 C701 119.8(3) . . ?
C704 C710 C709 118.2(4) . . ?
C704 C710 C705 120.7(4) . . ?
C709 C710 C705 121.0(3) . . ?
C805 C711 C701 116.3(3) . . ?
C805 C711 H71A 108.2 . . ?
C701 C711 H71A 108.2 . . ?
C805 C711 H71B 108.2 . . ?
C701 C711 H71B 108.2 . . ?
H71A C711 H71B 107.4 . . ?
O701 C712 C714 113.5(6) . . ?
O701 C712 H71C 108.9 . . ?
C714 C712 H71C 108.9 . . ?
O701 C712 H71D 108.9 . . ?
C714 C712 H71D 108.9 . . ?
H71C C712 H71D 107.7 . . ?
O702 C713 C715 106.2(4) . . ?
O702 C713 H71E 110.5 . . ?
C715 C713 H71E 110.5 . . ?
O702 C713 H71F 110.5 . . ?
C715 C713 H71F 110.5 . . ?
H71E C713 H71F 108.7 . . ?
C712 C714 H71G 109.5 . . ?
C712 C714 H71H 109.5 . . ?
H71G C714 H71H 109.5 . . ?
C712 C714 H71I 109.5 . . ?
H71G C714 H71I 109.5 . . ?
H71H C714 H71I 109.5 . . ?
C713 C715 H71J 109.5 . . ?
C713 C715 H71K 109.5 . . ?
H71J C715 H71K 109.5 . . ?
C713 C715 H71L 109.5 . . ?
H71J C715 H71L 109.5 . . ?
H71K C715 H71L 109.5 . . ?
C802 C801 C809 118.4(4) . . ?
C802 C801 C811 119.5(4) . . ?
C809 C801 C811 122.1(5) . . ?
O801 C802 C801 118.0(4) . . ?
O801 C802 C803 121.3(4) . . ?
C801 C802 C803 120.8(4) . . ?
C804 C803 C802 120.4(5) . . ?
C804 C803 H803 119.8 . . ?
C802 C803 H803 119.8 . . ?
C803 C804 C810 121.8(4) . . ?
C803 C804 H804 119.1 . . ?
C810 C804 H804 119.1 . . ?
C806 C805 C810 118.6(4) . . ?
C806 C805 C711 118.1(4) . . ?
C810 C805 C711 123.3(4) . . ?
O802 C806 C805 115.3(4) . . ?
O802 C806 C807 123.7(4) . . ?
C805 C806 C807 121.0(4) . . ?
C808 C807 C806 120.8(5) . . ?
C808 C807 H807 119.6 . . ?
C806 C807 H807 119.6 . . ?
C807 C808 C809 121.2(4) . . ?
C807 C808 H808 119.4 . . ?
C809 C808 H808 119.4 . . ?
C808 C809 C801 121.1(4) . . ?
C808 C809 C810 117.7(4) . . ?
C801 C809 C810 121.2(4) . . ?
C804 C810 C805 122.3(4) . . ?
C804 C810 C809 117.0(4) . . ?
C805 C810 C809 120.7(4) . . ?
C801 C811 C905 114.7(4) . . ?
C801 C811 H81A 108.6 . . ?
C905 C811 H81A 108.6 . . ?
C801 C811 H81B 108.6 . . ?
C905 C811 H81B 108.6 . . ?
H81A C811 H81B 107.6 . . ?
O801 C812 C814 107.1(4) . . ?
O801 C812 H81C 110.3 . . ?
C814 C812 H81C 110.3 . . ?
O801 C812 H81D 110.3 . . ?
C814 C812 H81D 110.3 . . ?
H81C C812 H81D 108.5 . . ?
O802 C813 C815 107.7(4) . . ?
O802 C813 H81E 110.2 . . ?
C815 C813 H81E 110.2 . . ?
O802 C813 H81F 110.2 . . ?
C815 C813 H81F 110.2 . . ?
H81E C813 H81F 108.5 . . ?
C812 C814 H81G 109.5 . . ?
C812 C814 H81H 109.5 . . ?
H81G C814 H81H 109.5 . . ?
C812 C814 H81I 109.5 . . ?
H81G C814 H81I 109.5 . . ?
H81H C814 H81I 109.5 . . ?
C813 C815 H81J 109.5 . . ?
C813 C815 H81K 109.5 . . ?
H81J C815 H81K 109.5 . . ?
C813 C815 H81L 109.5 . . ?
H81J C815 H81L 109.5 . . ?
H81K C815 H81L 109.5 . . ?
C902 C901 C909 118.0(4) . . ?
C902 C901 C911 120.4(4) . . ?
C909 C901 C911 121.5(4) . . ?
O901 C902 C901 117.7(4) . . ?
O901 C902 C903 121.2(4) . . ?
C901 C902 C903 121.1(4) . . ?
C904 C903 C902 120.2(5) . . ?
C904 C903 H903 119.9 . . ?
C902 C903 H903 119.9 . . ?
C903 C904 C910 121.4(4) . . ?
C903 C904 H904 119.3 . . ?
C910 C904 H904 119.3 . . ?
C906 C905 C910 118.5(4) . . ?
C906 C905 C811 121.1(4) . . ?
C910 C905 C811 120.4(5) . . ?
C905 C906 O902 116.7(5) . . ?
C905 C906 C907 121.1(4) . . ?
O902 C906 C907 122.3(5) . . ?
C908 C907 C906 121.2(5) . . ?
C908 C907 H907 119.4 . . ?
C906 C907 H907 119.4 . . ?
C907 C908 C909 120.5(4) . . ?
C907 C908 H908 119.7 . . ?
C909 C908 H908 119.7 . . ?
C908 C909 C910 118.1(4) . . ?
C908 C909 C901 121.0(4) . . ?
C910 C909 C901 120.8(4) . . ?
C904 C910 C909 118.3(4) . . ?
C904 C910 C905 121.4(4) . . ?
C909 C910 C905 120.3(5) . . ?
C901 C911 C005 115.1(3) . . ?
C901 C911 H91A 108.5 . . ?
C005 C911 H91A 108.5 . . ?
C901 C911 H91B 108.5 . . ?
C005 C911 H91B 108.5 . . ?
H91A C911 H91B 107.5 . . ?
O901 C912 C914 107.2(3) . . ?
O901 C912 H91C 110.3 . . ?
C914 C912 H91C 110.3 . . ?
O901 C912 H91D 110.3 . . ?
C914 C912 H91D 110.3 . . ?
H91C C912 H91D 108.5 . . ?
C912 C914 H91E 109.5 . . ?
C912 C914 H91F 109.5 . . ?
H91E C914 H91F 109.5 . . ?
C912 C914 H91G 109.5 . . ?
H91E C914 H91G 109.5 . . ?
H91F C914 H91G 109.5 . . ?
O902 C913 C915 98.6(6) . . ?
O902 C913 H91H 112 . . ?
C915 C913 H91H 112 . . ?
O902 C913 H91I 112 . . ?
C915 C913 H91I 112 . . ?
H91H C913 H91I 109.7 . . ?
C913 C915 H91J 109.5 . . ?
C913 C915 H91K 109.5 . . ?
H91J C915 H91K 109.5 . . ?
C913 C915 H91L 109.5 . . ?
H91J C915 H91L 109.5 . . ?
H91K C915 H91L 109.5 . . ?
O902 C917 C918 96.8(6) . . ?
O902 C917 H91M 112.4 . . ?
C918 C917 H91M 112.4 . . ?
O902 C917 H91N 112.4 . . ?
C918 C917 H91N 112.4 . . ?
H91M C917 H91N 110 . . ?
C917 C918 H91O 109.5 . . ?
C917 C918 H91P 109.5 . . ?
H91O C918 H91P 109.5 . . ?
C917 C918 H91Q 109.5 . . ?
H91O C918 H91Q 109.5 . . ?
H91P C918 H91Q 109.5 . . ?
C002 C001 C009 118.8(3) . . ?
C002 C001 C011 118.2(4) . . ?
C009 C001 C011 122.9(4) . . ?
O001 C002 C001 116.1(3) . . ?
O001 C002 C003 122.8(4) . . ?
C001 C002 C003 121.0(4) . . ?
C004 C003 C002 120.1(4) . . ?
C004 C003 H003 119.9 . . ?
C002 C003 H003 119.9 . . ?
C003 C004 C010 121.8(3) . . ?
C003 C004 H004 119.1 . . ?
C010 C004 H004 119.1 . . ?
C006 C005 C010 118.5(4) . . ?
C006 C005 C911 120.8(4) . . ?
C010 C005 C911 120.7(4) . . ?
O002 C006 C005 117.4(4) . . ?
O002 C006 C007 122.1(4) . . ?
C005 C006 C007 120.5(4) . . ?
C008 C007 C006 121.4(4) . . ?
C008 C007 H007 119.3 . . ?
C006 C007 H007 119.3 . . ?
C007 C008 C009 121.5(4) . . ?
C007 C008 H008 119.2 . . ?
C009 C008 H008 119.2 . . ?
C001 C009 C008 122.5(3) . . ?
C001 C009 C010 120.6(4) . . ?
C008 C009 C010 116.9(4) . . ?
C004 C010 C005 121.7(3) . . ?
C004 C010 C009 117.4(4) . . ?
C005 C010 C009 121.0(4) . . ?
C001 C011 C605 115.9(3) . . ?
C001 C011 H01A 108.3 . . ?
C605 C011 H01A 108.3 . . ?
C001 C011 H01B 108.3 . . ?
C605 C011 H01B 108.3 . . ?
H01A C011 H01B 107.4 . . ?
O001 C012 C014 108.0(3) . . ?
O001 C012 H01C 110.1 . . ?
C014 C012 H01C 110.1 . . ?
O001 C012 H01D 110.1 . . ?
C014 C012 H01D 110.1 . . ?
H01C C012 H01D 108.4 . . ?
O002 C013 C015 108.4(5) . . ?
O002 C013 H01E 110 . . ?
C015 C013 H01E 110 . . ?
O002 C013 H01F 110 . . ?
C015 C013 H01F 110 . . ?
H01E C013 H01F 108.4 . . ?
C012 C014 H01G 109.5 . . ?
C012 C014 H01H 109.5 . . ?
H01G C014 H01H 109.5 . . ?
C012 C014 H01I 109.5 . . ?
H01G C014 H01I 109.5 . . ?
H01H C014 H01I 109.5 . . ?
C013 C015 H01J 109.5 . . ?
C013 C015 H01K 109.5 . . ?
H01J C015 H01K 109.5 . . ?
C013 C015 H01L 109.5 . . ?
H01J C015 H01L 109.5 . . ?
H01K C015 H01L 109.5 . . ?
C602 O601 C612 117.8(3) . . ?
C606 O602 C613 118.7(3) . . ?
C606 O602 C616 113.3(8) . . ?
C702 O701 C712 115.2(4) . . ?
C706 O702 C713 117.2(3) . . ?
C802 O801 C812 118.0(4) . . ?
C806 O802 C813 117.5(4) . . ?
C902 O901 C912 118.0(3) . . ?
C906 O902 C917 121.9(4) . . ?
C906 O902 C913 121.9(4) . . ?
C002 O001 C012 117.5(3) . . ?
C006 O002 C013 117.2(4) . . ?
O1A C1A O2A 120.7(10) . . ?
O1A C1A C2A 125.7(9) . . ?
O2A C1A C2A 113.4(8) . . ?
C1A C2A H2A1 109.5 . . ?
C1A C2A H2A2 109.5 . . ?
H2A1 C2A H2A2 109.5 . . ?
C1A C2A H2A3 109.5 . . ?
H2A1 C2A H2A3 109.5 . . ?
H2A2 C2A H2A3 109.5 . . ?
C1A O2A C3A 117.4(7) . . ?
C4A C3A O2A 104.8(7) . . ?
C4A C3A H3A1 110.8 . . ?
O2A C3A H3A1 110.8 . . ?
C4A C3A H3A2 110.8 . . ?
O2A C3A H3A2 110.8 . . ?
H3A1 C3A H3A2 108.9 . . ?
C3A C4A H4A1 109.5 . . ?
C3A C4A H4A2 109.5 . . ?
H4A1 C4A H4A2 109.5 . . ?
C3A C4A H4A3 109.5 . . ?
H4A1 C4A H4A3 109.5 . . ?
H4A2 C4A H4A3 109.5 . . ?
O1B C1B O2B 125.5(9) . . ?
O1B C1B C2B 124.2(9) . . ?
O2B C1B C2B 110.1(7) . . ?
C1B C2B H2B1 109.5 . . ?
C1B C2B H2B2 109.5 . . ?
H2B1 C2B H2B2 109.5 . . ?
C1B C2B H2B3 109.5 . . ?
H2B1 C2B H2B3 109.5 . . ?
H2B2 C2B H2B3 109.5 . . ?
C1B O2B C3B 112.1(7) . . ?
O2B C3B C4B 98.3(8) . . ?
O2B C3B H3B1 112.1 . . ?
C4B C3B H3B1 112.1 . . ?
O2B C3B H3B2 112.1 . . ?
C4B C3B H3B2 112.1 . . ?
H3B1 C3B H3B2 109.7 . . ?
C3B C4B H4B1 109.5 . . ?
C3B C4B H4B2 109.5 . . ?
H4B1 C4B H4B2 109.5 . . ?
C3B C4B H4B3 109.5 . . ?
H4B1 C4B H4B3 109.5 . . ?
H4B2 C4B H4B3 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C109 C101 C102 O101 -179.7(4) . . . . ?
C111 C101 C102 O101 2.3(7) . . . . ?
C109 C101 C102 C103 3.9(7) . . . . ?
C111 C101 C102 C103 -174.0(4) . . . . ?
C101 C102 C103 C104 3.6(7) . . . . ?
O101 C102 C103 C104 -172.7(5) . . . . ?
C102 C103 C104 C110 -4.5(7) . . . . ?
C110 C105 C106 O102 -177.7(3) . . . . ?
C511 C105 C106 O102 0.9(5) . . . . ?
C110 C105 C106 C107 -2.6(5) . . . . ?
C511 C105 C106 C107 176.1(3) . . . . ?
O102 C106 C107 C108 -179.7(4) . . . . ?
C105 C106 C107 C108 5.4(6) . . . . ?
C106 C107 C108 C109 -0.4(6) . . . . ?
C107 C108 C109 C101 172.1(4) . . . . ?
C107 C108 C109 C110 -6.9(5) . . . . ?
C102 C101 C109 C108 170.4(4) . . . . ?
C111 C101 C109 C108 -11.9(6) . . . . ?
C102 C101 C109 C110 -10.7(6) . . . . ?
C111 C101 C109 C110 167.1(4) . . . . ?
C103 C104 C110 C109 -2.1(6) . . . . ?
C103 C104 C110 C105 177.1(4) . . . . ?
C108 C109 C110 C104 -171.3(3) . . . . ?
C101 C109 C110 C104 9.8(5) . . . . ?
C108 C109 C110 C105 9.5(5) . . . . ?
C101 C109 C110 C105 -169.5(3) . . . . ?
C106 C105 C110 C104 175.8(3) . . . . ?
C511 C105 C110 C104 -2.8(5) . . . . ?
C106 C105 C110 C109 -5.0(5) . . . . ?
C511 C105 C110 C109 176.4(3) . . . . ?
C102 C101 C111 C205 146.1(5) . . . . ?
C109 C101 C111 C205 -31.7(7) . . . . ?
C209 C201 C202 O201 179.4(3) . . . . ?
C211 C201 C202 O201 -3.6(5) . . . . ?
C209 C201 C202 C203 -3.7(6) . . . . ?
C211 C201 C202 C203 173.3(3) . . . . ?
O201 C202 C203 C204 -179.1(4) . . . . ?
C201 C202 C203 C204 4.1(6) . . . . ?
C202 C203 C204 C210 1.0(6) . . . . ?
C101 C111 C205 C206 142.0(5) . . . . ?
C101 C111 C205 C210 -36.1(7) . . . . ?
C210 C205 C206 O202 -176.9(4) . . . . ?
C111 C205 C206 O202 4.9(6) . . . . ?
C210 C205 C206 C207 4.7(7) . . . . ?
C111 C205 C206 C207 -173.5(4) . . . . ?
O202 C206 C207 C208 -177.3(4) . . . . ?
C205 C206 C207 C208 1.0(7) . . . . ?
C206 C207 C208 C209 -2.9(7) . . . . ?
C202 C201 C209 C208 178.4(4) . . . . ?
C211 C201 C209 C208 1.6(6) . . . . ?
C202 C201 C209 C210 -1.6(5) . . . . ?
C211 C201 C209 C210 -178.4(3) . . . . ?
C207 C208 C209 C201 179.2(4) . . . . ?
C207 C208 C209 C210 -0.8(6) . . . . ?
C206 C205 C210 C204 171.8(4) . . . . ?
C111 C205 C210 C204 -10.1(7) . . . . ?
C206 C205 C210 C209 -8.5(6) . . . . ?
C111 C205 C210 C209 169.5(4) . . . . ?
C203 C204 C210 C205 173.7(4) . . . . ?
C203 C204 C210 C209 -6.0(6) . . . . ?
C201 C209 C210 C205 -173.4(4) . . . . ?
C208 C209 C210 C205 6.6(6) . . . . ?
C201 C209 C210 C204 6.3(5) . . . . ?
C208 C209 C210 C204 -173.7(4) . . . . ?
C202 C201 C211 C305 62.6(5) . . . . ?
C209 C201 C211 C305 -120.5(5) . . . . ?
C309 C301 C302 O301 -178.9(3) . . . . ?
C311 C301 C302 O301 1.7(5) . . . . ?
C309 C301 C302 C303 3.4(5) . . . . ?
C311 C301 C302 C303 -176.0(3) . . . . ?
O301 C302 C303 C304 -177.5(4) . . . . ?
C301 C302 C303 C304 0.1(6) . . . . ?
C302 C303 C304 C310 -2.2(6) . . . . ?
C201 C211 C305 C306 69.7(5) . . . . ?
C201 C211 C305 C310 -113.0(4) . . . . ?
C310 C305 C306 O302 -179.0(3) . . . . ?
C211 C305 C306 O302 -1.6(5) . . . . ?
C310 C305 C306 C307 0.9(5) . . . . ?
C211 C305 C306 C307 178.3(3) . . . . ?
O302 C306 C307 C308 -179.4(3) . . . . ?
C305 C306 C307 C308 0.7(5) . . . . ?
C306 C307 C308 C309 -0.3(5) . . . . ?
C302 C301 C309 C308 175.3(3) . . . . ?
C311 C301 C309 C308 -5.3(5) . . . . ?
C302 C301 C309 C310 -5.1(5) . . . . ?
C311 C301 C309 C310 174.4(3) . . . . ?
C307 C308 C309 C301 178.2(3) . . . . ?
C307 C308 C309 C310 -1.5(5) . . . . ?
C306 C305 C310 C304 177.6(3) . . . . ?
C211 C305 C310 C304 0.4(5) . . . . ?
C306 C305 C310 C309 -2.9(5) . . . . ?
C211 C305 C310 C309 180.0(3) . . . . ?
C303 C304 C310 C305 -179.8(4) . . . . ?
C303 C304 C310 C309 0.6(5) . . . . ?
C301 C309 C310 C305 -176.5(3) . . . . ?
C308 C309 C310 C305 3.1(5) . . . . ?
C301 C309 C310 C304 3.1(5) . . . . ?
C308 C309 C310 C304 -177.2(3) . . . . ?
C302 C301 C311 C405 116.5(4) . . . . ?
C309 C301 C311 C405 -62.9(5) . . . . ?
C409 C401 C402 O401 -176.6(3) . . . . ?
C411 C401 C402 O401 2.2(5) . . . . ?
C409 C401 C402 C403 2.0(5) . . . . ?
C411 C401 C402 C403 -179.3(3) . . . . ?
O401 C402 C403 C404 178.2(4) . . . . ?
C401 C402 C403 C404 -0.3(6) . . . . ?
C402 C403 C404 C410 0.0(6) . . . . ?
C301 C311 C405 C406 117.7(4) . . . . ?
C301 C311 C405 C410 -62.4(5) . . . . ?
C410 C405 C406 O402 -177.5(3) . . . . ?
C311 C405 C406 O402 2.4(5) . . . . ?
C410 C405 C406 C407 1.8(6) . . . . ?
C311 C405 C406 C407 -178.3(4) . . . . ?
O402 C406 C407 C408 179.4(3) . . . . ?
C405 C406 C407 C408 0.1(6) . . . . ?
C406 C407 C408 C409 -0.9(6) . . . . ?
C407 C408 C409 C410 -0.4(5) . . . . ?
C407 C408 C409 C401 -178.8(3) . . . . ?
C402 C401 C409 C408 174.8(3) . . . . ?
C411 C401 C409 C408 -3.9(5) . . . . ?
C402 C401 C409 C410 -3.5(5) . . . . ?
C411 C401 C409 C410 177.8(3) . . . . ?
C403 C404 C410 C409 -1.4(6) . . . . ?
C403 C404 C410 C405 -179.0(4) . . . . ?
C408 C409 C410 C404 -175.1(3) . . . . ?
C401 C409 C410 C404 3.2(5) . . . . ?
C408 C409 C410 C405 2.4(5) . . . . ?
C401 C409 C410 C405 -179.2(3) . . . . ?
C406 C405 C410 C404 174.3(4) . . . . ?
C311 C405 C410 C404 -5.6(6) . . . . ?
C406 C405 C410 C409 -3.2(5) . . . . ?
C311 C405 C410 C409 177.0(3) . . . . ?
C402 C401 C411 C505 119.0(4) . . . . ?
C409 C401 C411 C505 -62.2(5) . . . . ?
C509 C501 C502 O501 -179.7(3) . . . . ?
C511 C501 C502 O501 -2.4(4) . . . . ?
C509 C501 C502 C503 -1.3(5) . . . . ?
C511 C501 C502 C503 176.0(3) . . . . ?
O501 C502 C503 C504 -179.6(3) . . . . ?
C501 C502 C503 C504 2.1(5) . . . . ?
C502 C503 C504 C510 -0.7(5) . . . . ?
C401 C411 C505 C506 114.6(4) . . . . ?
C401 C411 C505 C510 -65.4(4) . . . . ?
C510 C505 C506 O502 -178.0(3) . . . . ?
C411 C505 C506 O502 2.0(5) . . . . ?
C510 C505 C506 C507 2.7(5) . . . . ?
C411 C505 C506 C507 -177.3(3) . . . . ?
C505 C506 C507 C508 -0.6(5) . . . . ?
O502 C506 C507 C508 -180.0(3) . . . . ?
C506 C507 C508 C509 -0.4(5) . . . . ?
C507 C508 C509 C501 179.5(3) . . . . ?
C507 C508 C509 C510 -0.7(5) . . . . ?
C502 C501 C509 C508 178.9(3) . . . . ?
C511 C501 C509 C508 1.8(5) . . . . ?
C502 C501 C509 C510 -0.9(5) . . . . ?
C511 C501 C509 C510 -178.1(3) . . . . ?
C503 C504 C510 C509 -1.5(5) . . . . ?
C503 C504 C510 C505 178.1(3) . . . . ?
C508 C509 C510 C504 -177.6(3) . . . . ?
C501 C509 C510 C504 2.3(4) . . . . ?
C508 C509 C510 C505 2.8(4) . . . . ?
C501 C509 C510 C505 -177.4(3) . . . . ?
C506 C505 C510 C504 176.6(3) . . . . ?
C411 C505 C510 C504 -3.4(5) . . . . ?
C506 C505 C510 C509 -3.8(5) . . . . ?
C411 C505 C510 C509 176.2(3) . . . . ?
C106 C105 C511 C501 61.5(5) . . . . ?
C110 C105 C511 C501 -120.0(4) . . . . ?
C502 C501 C511 C105 72.2(4) . . . . ?
C509 C501 C511 C105 -110.6(4) . . . . ?
C114 C112 O101 C102 -176.4(7) . . . . ?
C101 C102 O101 C112 135.7(7) . . . . ?
C103 C102 O101 C112 -47.9(9) . . . . ?
C105 C106 O102 C117 -148.2(4) . . . . ?
C107 C106 O102 C117 36.6(5) . . . . ?
C105 C106 O102 C113 -148.2(4) . . . . ?
C107 C106 O102 C113 36.6(5) . . . . ?
C118 C117 O102 C106 155.0(7) . . . . ?
C115 C113 O102 C106 71.6(6) . . . . ?
C201 C202 O201 C216 -155.1(4) . . . . ?
C203 C202 O201 C216 28.0(6) . . . . ?
C201 C202 O201 C212 -155.1(4) . . . . ?
C203 C202 O201 C212 28.0(6) . . . . ?
C217 C216 O201 C202 82.8(7) . . . . ?
C214 C212 O201 C202 159.6(4) . . . . ?
C205 C206 O202 C213 166.9(4) . . . . ?
C207 C206 O202 C213 -14.7(7) . . . . ?
C215 C213 O202 C206 -172.4(5) . . . . ?
C301 C302 O301 C312 -161.3(4) . . . . ?
C303 C302 O301 C312 16.3(5) . . . . ?
C314 C312 O301 C302 164.2(4) . . . . ?
C305 C306 O302 C313 -179.2(3) . . . . ?
C307 C306 O302 C313 0.9(5) . . . . ?
C315 C313 O302 C306 179.0(3) . . . . ?
C401 C402 O401 C412 -171.9(3) . . . . ?
C403 C402 O401 C412 9.5(5) . . . . ?
C414 C412 O401 C402 177.9(3) . . . . ?
C405 C406 O402 C413 -161.3(4) . . . . ?
C407 C406 O402 C413 19.4(5) . . . . ?
C415 C413 O402 C406 171.4(4) . . . . ?
C501 C502 O501 C512 177.1(3) . . . . ?
C503 C502 O501 C512 -1.2(5) . . . . ?
C514 C512 O501 C502 178.1(3) . . . . ?
C505 C506 O502 C513 -158.1(3) . . . . ?
C507 C506 O502 C513 21.3(5) . . . . ?
C515 C513 O502 C506 160.2(3) . . . . ?
C609 C601 C602 O601 -177.5(3) . . . . ?
C611 C601 C602 O601 5.1(5) . . . . ?
C609 C601 C602 C603 4.0(5) . . . . ?
C611 C601 C602 C603 -173.4(4) . . . . ?
O601 C602 C603 C604 -175.4(3) . . . . ?
C601 C602 C603 C604 2.9(6) . . . . ?
C602 C603 C604 C610 -3.9(6) . . . . ?
C610 C605 C606 O602 177.9(3) . . . . ?
C011 C605 C606 O602 -4.1(5) . . . . ?
C610 C605 C606 C607 -4.5(5) . . . . ?
C011 C605 C606 C607 173.5(3) . . . . ?
O602 C606 C607 C608 -178.1(4) . . . . ?
C605 C606 C607 C608 4.4(6) . . . . ?
C606 C607 C608 C609 2.3(6) . . . . ?
C607 C608 C609 C601 169.1(4) . . . . ?
C607 C608 C609 C610 -8.3(6) . . . . ?
C602 C601 C609 C608 172.6(4) . . . . ?
C611 C601 C609 C608 -10.2(6) . . . . ?
C602 C601 C609 C610 -10.1(5) . . . . ?
C611 C601 C609 C610 167.1(4) . . . . ?
C603 C604 C610 C605 176.4(3) . . . . ?
C603 C604 C610 C609 -2.1(5) . . . . ?
C606 C605 C610 C604 179.7(3) . . . . ?
C011 C605 C610 C604 1.8(5) . . . . ?
C606 C605 C610 C609 -1.8(5) . . . . ?
C011 C605 C610 C609 -179.7(3) . . . . ?
C608 C609 C610 C604 -173.4(3) . . . . ?
C601 C609 C610 C604 9.2(5) . . . . ?
C608 C609 C610 C605 8.0(5) . . . . ?
C601 C609 C610 C605 -169.4(3) . . . . ?
C602 C601 C611 C705 144.6(4) . . . . ?
C609 C601 C611 C705 -32.6(6) . . . . ?
C709 C701 C702 O701 177.7(3) . . . . ?
C711 C701 C702 O701 -4.8(5) . . . . ?
C709 C701 C702 C703 -4.9(5) . . . . ?
C711 C701 C702 C703 172.6(4) . . . . ?
O701 C702 C703 C704 -176.9(4) . . . . ?
C701 C702 C703 C704 5.7(6) . . . . ?
C702 C703 C704 C710 1.4(6) . . . . ?
C601 C611 C705 C706 140.7(4) . . . . ?
C601 C611 C705 C710 -34.1(6) . . . . ?
C710 C705 C706 O702 -178.6(4) . . . . ?
C611 C705 C706 O702 6.3(6) . . . . ?
C710 C705 C706 C707 3.2(6) . . . . ?
C611 C705 C706 C707 -171.9(4) . . . . ?
O702 C706 C707 C708 -174.7(4) . . . . ?
C705 C706 C707 C708 3.4(6) . . . . ?
C706 C707 C708 C709 -4.0(6) . . . . ?
C707 C708 C709 C710 -2.0(6) . . . . ?
C707 C708 C709 C701 175.8(4) . . . . ?
C702 C701 C709 C708 179.6(4) . . . . ?
C711 C701 C709 C708 2.2(6) . . . . ?
C702 C701 C709 C710 -2.7(5) . . . . ?
C711 C701 C709 C710 179.9(3) . . . . ?
C703 C704 C710 C709 -8.8(6) . . . . ?
C703 C704 C710 C705 169.7(4) . . . . ?
C708 C709 C710 C704 -172.8(4) . . . . ?
C701 C709 C710 C704 9.4(5) . . . . ?
C708 C709 C710 C705 8.7(6) . . . . ?
C701 C709 C710 C705 -169.1(4) . . . . ?
C706 C705 C710 C704 172.2(4) . . . . ?
C611 C705 C710 C704 -12.9(6) . . . . ?
C706 C705 C710 C709 -9.3(6) . . . . ?
C611 C705 C710 C709 165.6(4) . . . . ?
C702 C701 C711 C805 62.1(5) . . . . ?
C709 C701 C711 C805 -120.5(5) . . . . ?
C809 C801 C802 O801 -173.7(3) . . . . ?
C811 C801 C802 O801 7.2(5) . . . . ?
C809 C801 C802 C803 7.0(5) . . . . ?
C811 C801 C802 C803 -172.1(3) . . . . ?
O801 C802 C803 C804 177.7(3) . . . . ?
C801 C802 C803 C804 -3.1(6) . . . . ?
C802 C803 C804 C810 -2.7(5) . . . . ?
C701 C711 C805 C806 68.6(5) . . . . ?
C701 C711 C805 C810 -114.4(4) . . . . ?
C810 C805 C806 O802 -178.6(3) . . . . ?
C711 C805 C806 O802 -1.4(5) . . . . ?
C810 C805 C806 C807 0.8(5) . . . . ?
C711 C805 C806 C807 177.9(3) . . . . ?
O802 C806 C807 C808 179.4(4) . . . . ?
C805 C806 C807 C808 0.0(6) . . . . ?
C806 C807 C808 C809 -0.4(6) . . . . ?
C807 C808 C809 C801 -179.1(4) . . . . ?
C807 C808 C809 C810 0.0(5) . . . . ?
C802 C801 C809 C808 173.5(3) . . . . ?
C811 C801 C809 C808 -7.5(5) . . . . ?
C802 C801 C809 C810 -5.5(5) . . . . ?
C811 C801 C809 C810 173.5(3) . . . . ?
C803 C804 C810 C805 -175.8(3) . . . . ?
C803 C804 C810 C809 4.0(5) . . . . ?
C806 C805 C810 C804 178.5(3) . . . . ?
C711 C805 C810 C804 1.6(5) . . . . ?
C806 C805 C810 C809 -1.3(5) . . . . ?
C711 C805 C810 C809 -178.3(3) . . . . ?
C808 C809 C810 C804 -178.9(3) . . . . ?
C801 C809 C810 C804 0.1(5) . . . . ?
C808 C809 C810 C805 0.9(5) . . . . ?
C801 C809 C810 C805 179.9(3) . . . . ?
C802 C801 C811 C905 116.5(5) . . . . ?
C809 C801 C811 C905 -62.6(5) . . . . ?
C909 C901 C902 O901 -179.2(3) . . . . ?
C911 C901 C902 O901 -2.4(5) . . . . ?
C909 C901 C902 C903 1.8(6) . . . . ?
C911 C901 C902 C903 178.6(3) . . . . ?
O901 C902 C903 C904 -178.5(3) . . . . ?
C901 C902 C903 C904 0.5(6) . . . . ?
C902 C903 C904 C910 0.0(6) . . . . ?
C801 C811 C905 C906 121.4(6) . . . . ?
C801 C811 C905 C910 -60.3(6) . . . . ?
C910 C905 C906 O902 -178.3(5) . . . . ?
C811 C905 C906 O902 0.1(9) . . . . ?
C910 C905 C906 C907 2.3(9) . . . . ?
C811 C905 C906 C907 -179.3(5) . . . . ?
C905 C906 C907 C908 1.6(10) . . . . ?
O902 C906 C907 C908 -177.7(6) . . . . ?
C906 C907 C908 C909 -1.8(8) . . . . ?
C907 C908 C909 C910 -1.9(7) . . . . ?
C907 C908 C909 C901 -178.1(5) . . . . ?
C902 C901 C909 C908 171.5(4) . . . . ?
C911 C901 C909 C908 -5.3(6) . . . . ?
C902 C901 C909 C910 -4.6(6) . . . . ?
C911 C901 C909 C910 178.6(4) . . . . ?
C903 C904 C910 C909 -2.8(6) . . . . ?
C903 C904 C910 C905 -179.6(4) . . . . ?
C908 C909 C910 C904 -171.1(4) . . . . ?
C901 C909 C910 C904 5.1(6) . . . . ?
C908 C909 C910 C905 5.8(6) . . . . ?
C901 C909 C910 C905 -178.0(4) . . . . ?
C906 C905 C910 C904 170.7(5) . . . . ?
C811 C905 C910 C904 -7.7(7) . . . . ?
C906 C905 C910 C909 -6.0(7) . . . . ?
C811 C905 C910 C909 175.6(4) . . . . ?
C902 C901 C911 C005 120.7(4) . . . . ?
C909 C901 C911 C005 -62.6(5) . . . . ?
C009 C001 C002 O001 -177.1(3) . . . . ?
C011 C001 C002 O001 0.8(4) . . . . ?
C009 C001 C002 C003 1.1(5) . . . . ?
C011 C001 C002 C003 179.0(3) . . . . ?
O001 C002 C003 C004 -179.9(3) . . . . ?
C001 C002 C003 C004 2.0(5) . . . . ?
C002 C003 C004 C010 -2.0(5) . . . . ?
C901 C911 C005 C006 116.4(4) . . . . ?
C901 C911 C005 C010 -63.4(5) . . . . ?
C010 C005 C006 O002 -175.9(3) . . . . ?
C911 C005 C006 O002 4.2(5) . . . . ?
C010 C005 C006 C007 3.9(5) . . . . ?
C911 C005 C006 C007 -175.9(3) . . . . ?
O002 C006 C007 C008 180.0(4) . . . . ?
C005 C006 C007 C008 0.2(6) . . . . ?
C006 C007 C008 C009 -2.7(6) . . . . ?
C002 C001 C009 C008 175.3(3) . . . . ?
C011 C001 C009 C008 -2.5(5) . . . . ?
C002 C001 C009 C010 -4.3(5) . . . . ?
C011 C001 C009 C010 178.0(3) . . . . ?
C007 C008 C009 C001 -178.5(3) . . . . ?
C007 C008 C009 C010 1.1(5) . . . . ?
C003 C004 C010 C005 -179.5(3) . . . . ?
C003 C004 C010 C009 -1.0(5) . . . . ?
C006 C005 C010 C004 172.9(3) . . . . ?
C911 C005 C010 C004 -7.3(5) . . . . ?
C006 C005 C010 C009 -5.6(5) . . . . ?
C911 C005 C010 C009 174.3(3) . . . . ?
C001 C009 C010 C004 4.2(5) . . . . ?
C008 C009 C010 C004 -175.4(3) . . . . ?
C001 C009 C010 C005 -177.3(3) . . . . ?
C008 C009 C010 C005 3.1(5) . . . . ?
C002 C001 C011 C605 66.0(4) . . . . ?
C009 C001 C011 C605 -116.2(4) . . . . ?
C606 C605 C011 C001 62.3(5) . . . . ?
C610 C605 C011 C001 -119.8(4) . . . . ?
C601 C602 O601 C612 171.6(3) . . . . ?
C603 C602 O601 C612 -10.0(5) . . . . ?
C614 C612 O601 C602 179.4(4) . . . . ?
C605 C606 O602 C613 -156.0(4) . . . . ?
C607 C606 O602 C613 26.5(6) . . . . ?
C605 C606 O602 C616 -116.0(10) . . . . ?
C607 C606 O602 C616 66.5(11) . . . . ?
C615 C613 O602 C606 156.0(4) . . . . ?
C617 C616 O602 C606 -170.4(8) . . . . ?
C701 C702 O701 C712 -118.0(6) . . . . ?
C703 C702 O701 C712 64.5(7) . . . . ?
C714 C712 O701 C702 -174.8(5) . . . . ?
C705 C706 O702 C713 164.2(4) . . . . ?
C707 C706 O702 C713 -17.7(6) . . . . ?
C715 C713 O702 C706 -170.0(5) . . . . ?
C801 C802 O801 C812 -157.6(4) . . . . ?
C803 C802 O801 C812 21.6(5) . . . . ?
C814 C812 O801 C802 175.7(4) . . . . ?
C805 C806 O802 C813 177.8(3) . . . . ?
C807 C806 O802 C813 -1.6(5) . . . . ?
C815 C813 O802 C806 179.1(3) . . . . ?
C901 C902 O901 C912 174.8(3) . . . . ?
C903 C902 O901 C912 -6.1(5) . . . . ?
C914 C912 O901 C902 -178.0(3) . . . . ?
C905 C906 O902 C917 172.2(6) . . . . ?
C907 C906 O902 C917 -8.5(11) . . . . ?
C905 C906 O902 C913 172.2(6) . . . . ?
C907 C906 O902 C913 -8.5(11) . . . . ?
C918 C917 O902 C906 -88.5(9) . . . . ?
C915 C913 O902 C906 85.2(8) . . . . ?
C001 C002 O001 C012 -177.1(3) . . . . ?
C003 C002 O001 C012 4.8(5) . . . . ?
C014 C012 O001 C002 177.9(3) . . . . ?
C005 C006 O002 C013 -161.9(4) . . . . ?
C007 C006 O002 C013 18.3(6) . . . . ?
C015 C013 O002 C006 168.3(5) . . . . ?
O1A C1A O2A C3A 4.8(10) . . . . ?
C2A C1A O2A C3A 179.5(6) . . . . ?
C1A O2A C3A C4A 175.9(6) . . . . ?
O1B C1B O2B C3B 0.6(9) . . . . ?
C2B C1B O2B C3B 176.2(5) . . . . ?
C1B O2B C3B C4B -178.3(5) . . . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: Ethyl acetate'
####################################################################### 
# 
# 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_x4esxt-28jan232052_a
_database_code_depnum_ccdc_archive 'CCDC 2025589'
loop_
_audit_author_name
_audit_author_address
'Silvano Geremia'
;University of Trieste
Italy
;
_audit_update_record             
;
2020-09-21 deposited with the CCDC.	2021-06-03 downloaded from the CCDC.
;

_audit_creation_date             2020-08-26T18:18:45-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_moiety         'C85 H100 O10'
_chemical_formula_sum            'C85 H100 O10'
_chemical_formula_weight         1281.64

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

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

_cell_length_a                   10.909(5)
_cell_length_b                   34.548(3)
_cell_length_c                   18.6270(7)
_cell_angle_alpha                90
_cell_angle_beta                 91.334(6)
_cell_angle_gamma                90
_cell_volume                     7018(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    53245
_cell_measurement_theta_min      1.161
_cell_measurement_theta_max      29.74

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

_exptl_crystal_description       needle
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_F_000             2760

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

_exptl_absorpt_coefficient_mu    0.075
_exptl_absorpt_correction_type   none
_shelx_estimated_absorpt_T_min   0.993
_shelx_estimated_absorpt_T_max   0.999

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device       'Area Detector'
_diffrn_measurement_device_type  'Dectris Pilatus 2M'
_diffrn_measurement_method       'Rotating Crystal'
_diffrn_reflns_av_R_equivalents  0.0488
_diffrn_reflns_av_unetI/netI     0.0307
_diffrn_reflns_number            121074
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -48
_diffrn_reflns_limit_k_max       48
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         1.161
_diffrn_reflns_theta_max         29.74
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.983
_reflns_Friedel_coverage         0
_reflns_number_total             20580
_reflns_number_gt                15686
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'

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

_atom_sites_solution_hydrogens   geom

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

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0612P)²+11.5003P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.0025(2)
_refine_ls_number_reflns         20580
_refine_ls_number_parameters     867
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0999
_refine_ls_R_factor_gt           0.0762
_refine_ls_wR_factor_ref         0.2038
_refine_ls_wR_factor_gt          0.1869
_refine_ls_goodness_of_fit_ref   1.093
_refine_ls_restrained_S_all      1.093
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.759
_refine_diff_density_min         -0.507
_refine_diff_density_rms         0.073

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


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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0105 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C101 C 0.8482(2) 0.15441(6) 0.80833(11) 0.0223(4) Uani 1 1 d . . . . .
C102 C 0.9383(2) 0.16598(6) 0.85753(11) 0.0237(4) Uani 1 1 d . . . . .
C103 C 0.9639(2) 0.14405(7) 0.91982(11) 0.0256(4) Uani 1 1 d . . . . .
H103 H 1.024863 0.152743 0.953349 0.031 Uiso 1 1 calc R U . . .
C104 C 0.9022(2) 0.11037(6) 0.93263(11) 0.0244(4) Uani 1 1 d . . . . .
H104 H 0.923786 0.095361 0.97375 0.029 Uiso 1 1 calc R U . . .
C105 C 0.74330(19) 0.06154(6) 0.89673(11) 0.0213(4) Uani 1 1 d . . . . .
C106 C 0.6504(2) 0.05166(6) 0.84873(11) 0.0216(4) Uani 1 1 d . . . . .
C107 C 0.6123(2) 0.07697(6) 0.79313(11) 0.0242(4) Uani 1 1 d . . . . .
H107 H 0.543445 0.070371 0.763455 0.029 Uiso 1 1 calc R U . . .
C108 C 0.6730(2) 0.11074(6) 0.78145(11) 0.0239(4) Uani 1 1 d . . . . .
H108 H 0.646057 0.127414 0.743739 0.029 Uiso 1 1 calc R U . . .
C109 C 0.7762(2) 0.12130(6) 0.82502(11) 0.0214(4) Uani 1 1 d . . . . .
C110 C 0.8064(2) 0.09743(6) 0.88563(11) 0.0216(4) Uani 1 1 d . . . . .
C111 C 0.8331(2) 0.17715(6) 0.73839(12) 0.0273(4) Uani 1 1 d . . . . .
H11O H 0.764424 0.195513 0.744481 0.033 Uiso 1 1 calc R U . . .
H11P H 0.908179 0.192847 0.732786 0.033 Uiso 1 1 calc R U . . .
C112 C 1.1085(2) 0.20830(8) 0.88285(15) 0.0352(5) Uani 1 1 d . . . . .
H11A H 1.168795 0.186999 0.879691 0.042 Uiso 1 1 calc R U . . .
H11B H 1.089086 0.212387 0.933956 0.042 Uiso 1 1 calc R U . . .
C113 C 0.6051(3) -0.00849(8) 0.79715(14) 0.0436(7) Uani 1 1 d . . . . .
H11C H 0.693378 -0.01427 0.792159 0.052 Uiso 1 1 calc R U . . .
H11D H 0.575497 0.004366 0.752523 0.052 Uiso 1 1 calc R U . . .
C114 C 1.1592(3) 0.24509(8) 0.85052(17) 0.0406(6) Uani 1 1 d . . . . .
H11E H 1.100263 0.266449 0.857858 0.049 Uiso 1 1 calc R U . . .
H11F H 1.236782 0.251954 0.876011 0.049 Uiso 1 1 calc R U . . .
C115 C 0.5356(3) -0.04560(7) 0.80751(14) 0.0341(5) Uani 1 1 d . . . . .
H11G H 0.546947 -0.062312 0.765012 0.041 Uiso 1 1 calc R U . . .
H11H H 0.570972 -0.059314 0.849806 0.041 Uiso 1 1 calc R U . . .
C116 C 1.1828(3) 0.24126(9) 0.7713(2) 0.0528(8) Uani 1 1 d . . . . .
H11I H 1.23295 0.218226 0.763002 0.079 Uiso 1 1 calc R U . . .
H11J H 1.226205 0.264282 0.7546 0.079 Uiso 1 1 calc R U . . .
H11K H 1.104497 0.238782 0.744776 0.079 Uiso 1 1 calc R U . . .
C117 C 0.4027(3) -0.04007(11) 0.8180(3) 0.0879(18) Uani 1 1 d . . . . .
H11L H 0.39005 -0.026576 0.863494 0.132 Uiso 1 1 calc R U . . .
H11M H 0.362001 -0.065348 0.81906 0.132 Uiso 1 1 calc R U . . .
H11N H 0.367982 -0.024629 0.778333 0.132 Uiso 1 1 calc R U . . .
C201 C 0.8437(2) 0.05670(6) 0.58260(11) 0.0218(4) Uani 1 1 d . . . . .
C202 C 0.9250(2) 0.04036(6) 0.63140(11) 0.0229(4) Uani 1 1 d . . . . .
C203 C 0.9807(2) 0.06258(7) 0.68658(11) 0.0244(4) Uani 1 1 d . . . . .
H203 H 1.042327 0.051215 0.716652 0.029 Uiso 1 1 calc R U . . .
C204 C 0.9474(2) 0.10015(6) 0.69748(11) 0.0239(4) Uani 1 1 d . . . . .
H204 H 0.984839 0.11445 0.735661 0.029 Uiso 1 1 calc R U . . .
C205 C 0.8096(2) 0.15564(6) 0.66796(11) 0.0221(4) Uani 1 1 d . . . . .
C206 C 0.7346(2) 0.17315(6) 0.61652(11) 0.0233(4) Uani 1 1 d . . . . .
C207 C 0.7050(2) 0.15462(6) 0.55119(12) 0.0255(4) Uani 1 1 d . . . . .
H207 H 0.660386 0.168208 0.514761 0.031 Uiso 1 1 calc R U . . .
C208 C 0.7401(2) 0.11715(6) 0.53973(11) 0.0250(4) Uani 1 1 d . . . . .
H208 H 0.714373 0.104481 0.496684 0.03 Uiso 1 1 calc R U . . .
C209 C 0.81371(19) 0.09691(6) 0.59064(11) 0.0215(4) Uani 1 1 d . . . . .
C210 C 0.8574(2) 0.11812(6) 0.65228(11) 0.0219(4) Uani 1 1 d . . . . .
C211 C 0.7898(2) 0.03192(6) 0.52197(11) 0.0235(4) Uani 1 1 d . . . . .
H21O H 0.739864 0.048648 0.489573 0.028 Uiso 1 1 calc R U . . .
H21P H 0.857891 0.021271 0.493787 0.028 Uiso 1 1 calc R U . . .
C212 C 0.9251(3) -0.02254(8) 0.68211(14) 0.0377(6) Uani 1 1 d . . . . .
H21A H 0.835711 -0.027545 0.679639 0.045 Uiso 1 1 calc R U . . .
H21B H 0.944903 -0.009691 0.728444 0.045 Uiso 1 1 calc R U . . .
C213 C 0.5834(2) 0.22257(7) 0.59272(14) 0.0325(5) Uani 1 1 d . . . . .
H21C H 0.522285 0.201475 0.588191 0.039 Uiso 1 1 calc R U . . .
H21D H 0.606034 0.230912 0.543935 0.039 Uiso 1 1 calc R U . . .
C214 C 0.9937(5) -0.05996(9) 0.67729(19) 0.0764(15) Uani 1 1 d . . . . .
H21E H 0.974808 -0.072097 0.630177 0.092 Uiso 1 1 calc R U . . .
H21F H 0.964981 -0.077702 0.715077 0.092 Uiso 1 1 calc R U . . .
C215 C 0.5310(3) 0.25619(8) 0.63382(16) 0.0377(6) Uani 1 1 d . . . . .
H21G H 0.593458 0.276895 0.637905 0.045 Uiso 1 1 calc R U . . .
H21H H 0.459498 0.266743 0.606564 0.045 Uiso 1 1 calc R U . . .
C216 C 1.1304(5) -0.05513(14) 0.6857(2) 0.0910(19) Uani 1 1 d . . . . .
H21I H 1.158587 -0.03566 0.651516 0.137 Uiso 1 1 calc R U . . .
H21J H 1.170843 -0.079889 0.676187 0.137 Uiso 1 1 calc R U . . .
H21K H 1.150927 -0.04671 0.734725 0.137 Uiso 1 1 calc R U . . .
C217 C 0.4914(3) 0.24497(9) 0.70805(18) 0.0472(7) Uani 1 1 d . . . . .
H21L H 0.431228 0.223966 0.704479 0.071 Uiso 1 1 calc R U . . .
H21M H 0.454445 0.267395 0.73141 0.071 Uiso 1 1 calc R U . . .
H21N H 0.562945 0.23627 0.736493 0.071 Uiso 1 1 calc R U . . .
C301 C 0.6984(2) -0.11119(6) 0.55380(11) 0.0225(4) Uani 1 1 d . . . . .
C302 C 0.8030(2) -0.11978(6) 0.51652(11) 0.0238(4) Uani 1 1 d . . . . .
C303 C 0.8784(2) -0.09032(7) 0.48960(12) 0.0262(4) Uani 1 1 d . . . . .
H303 H 0.949361 -0.096924 0.463672 0.031 Uiso 1 1 calc R U . . .
C304 C 0.8499(2) -0.05219(7) 0.50060(11) 0.0250(4) Uani 1 1 d . . . . .
H304 H 0.903076 -0.032717 0.483235 0.03 Uiso 1 1 calc R U . . .
C305 C 0.7107(2) -0.00136(6) 0.54708(11) 0.0226(4) Uani 1 1 d . . . . .
C306 C 0.5998(2) 0.00716(6) 0.57833(11) 0.0240(4) Uani 1 1 d . . . . .
C307 C 0.5205(2) -0.02239(7) 0.60064(11) 0.0249(4) Uani 1 1 d . . . . .
H307 H 0.444079 -0.01588 0.620848 0.03 Uiso 1 1 calc R U . . .
C308 C 0.5529(2) -0.06050(6) 0.59343(11) 0.0240(4) Uani 1 1 d . . . . .
H308 H 0.498701 -0.080064 0.609363 0.029 Uiso 1 1 calc R U . . .
C309 C 0.6656(2) -0.07135(6) 0.56267(10) 0.0221(4) Uani 1 1 d . . . . .
C310 C 0.7429(2) -0.04105(6) 0.53727(11) 0.0224(4) Uani 1 1 d . . . . .
C311 C 0.6172(2) -0.14376(6) 0.58081(11) 0.0233(4) Uani 1 1 d . . . . .
H31O H 0.536117 -0.141637 0.556123 0.028 Uiso 1 1 calc R U . . .
H31P H 0.653678 -0.168716 0.566259 0.028 Uiso 1 1 calc R U . . .
C312 C 0.9256(2) -0.16832(7) 0.45884(13) 0.0295(5) Uani 1 1 d . . . . .
H31A H 1.005496 -0.157943 0.476217 0.035 Uiso 1 1 calc R U . . .
H31B H 0.906725 -0.157198 0.410865 0.035 Uiso 1 1 calc R U . . .
C313 C 0.4590(2) 0.05714(7) 0.61451(12) 0.0250(4) Uani 1 1 d . . . . .
H31C H 0.451639 0.046748 0.663752 0.03 Uiso 1 1 calc R U . . .
H31D H 0.389683 0.047275 0.584567 0.03 Uiso 1 1 calc R U . . .
C314 C 0.9307(3) -0.21204(7) 0.45447(15) 0.0357(5) Uani 1 1 d . . . . .
H31E H 0.994955 -0.219482 0.420453 0.043 Uiso 1 1 calc R U . . .
H31F H 0.954993 -0.22238 0.502279 0.043 Uiso 1 1 calc R U . . .
C315 C 0.4584(2) 0.10086(7) 0.61568(12) 0.0267(4) Uani 1 1 d . . . . .
H31G H 0.458674 0.110586 0.565691 0.032 Uiso 1 1 calc R U . . .
H31H H 0.534319 0.110115 0.640294 0.032 Uiso 1 1 calc R U . . .
C316 C 0.8113(3) -0.23064(8) 0.43074(17) 0.0461(7) Uani 1 1 d . . . . .
H31I H 0.749095 -0.225809 0.466783 0.069 Uiso 1 1 calc R U . . .
H31J H 0.823273 -0.258599 0.425412 0.069 Uiso 1 1 calc R U . . .
H31K H 0.784026 -0.2196 0.384613 0.069 Uiso 1 1 calc R U . . .
C317 C 0.3481(3) 0.11757(8) 0.65344(14) 0.0339(5) Uani 1 1 d . . . . .
H31L H 0.272917 0.105577 0.634071 0.051 Uiso 1 1 calc R U . . .
H31M H 0.344598 0.1456 0.645518 0.051 Uiso 1 1 calc R U . . .
H31N H 0.355643 0.112306 0.705052 0.051 Uiso 1 1 calc R U . . .
C401 C 0.7796(2) -0.15350(6) 0.83654(11) 0.0210(4) Uani 1 1 d . . . . .
C402 C 0.8944(2) -0.16069(6) 0.80967(11) 0.0225(4) Uani 1 1 d . . . . .
C403 C 0.9143(2) -0.16145(6) 0.73506(11) 0.0242(4) Uani 1 1 d . . . . .
H403 H 0.99426 -0.166065 0.717889 0.029 Uiso 1 1 calc R U . . .
C404 C 0.8191(2) -0.15558(6) 0.68754(11) 0.0237(4) Uani 1 1 d . . . . .
H404 H 0.834316 -0.155497 0.637524 0.028 Uiso 1 1 calc R U . . .
C405 C 0.5971(2) -0.14508(6) 0.66110(11) 0.0221(4) Uani 1 1 d . . . . .
C406 C 0.4808(2) -0.14302(6) 0.68778(11) 0.0229(4) Uani 1 1 d . . . . .
C407 C 0.4599(2) -0.14370(6) 0.76264(11) 0.0238(4) Uani 1 1 d . . . . .
H407 H 0.378558 -0.142212 0.779501 0.029 Uiso 1 1 calc R U . . .
C408 C 0.5566(2) -0.14648(6) 0.81084(11) 0.0223(4) Uani 1 1 d . . . . .
H408 H 0.541519 -0.146297 0.860868 0.027 Uiso 1 1 calc R U . . .
C409 C 0.6786(2) -0.14962(6) 0.78696(11) 0.0212(4) Uani 1 1 d . . . . .
C410 C 0.6981(2) -0.14961(6) 0.71122(11) 0.0212(4) Uani 1 1 d . . . . .
C411 C 0.7635(2) -0.15050(6) 0.91739(10) 0.0215(4) Uani 1 1 d . . . . .
H41O H 0.842456 -0.156967 0.941745 0.026 Uiso 1 1 calc R U . . .
H41P H 0.7027 -0.170106 0.931952 0.026 Uiso 1 1 calc R U . . .
C412 C 1.1112(2) -0.16808(8) 0.83756(12) 0.0287(5) Uani 1 1 d . . . . .
H41A H 1.132921 -0.144091 0.811727 0.034 Uiso 1 1 calc R U . . .
H41B H 1.123868 -0.190452 0.805368 0.034 Uiso 1 1 calc R U . . .
C413 C 0.2789(2) -0.16219(7) 0.64789(12) 0.0289(5) Uani 1 1 d . . . . .
H41C H 0.213824 -0.154586 0.612763 0.035 Uiso 1 1 calc R U . . .
H41D H 0.246453 -0.158828 0.696687 0.035 Uiso 1 1 calc R U . . .
C414 C 1.1885(2) -0.17220(8) 0.90562(13) 0.0302(5) Uani 1 1 d . . . . .
H41E H 1.173973 -0.149719 0.937244 0.036 Uiso 1 1 calc R U . . .
H41F H 1.276333 -0.172266 0.893351 0.036 Uiso 1 1 calc R U . . .
C415 C 0.3124(3) -0.20485(8) 0.63641(15) 0.0362(5) Uani 1 1 d . . . . .
H41G H 0.353249 -0.207679 0.589808 0.043 Uiso 1 1 calc R U . . .
H41H H 0.370881 -0.213194 0.674779 0.043 Uiso 1 1 calc R U . . .
C416 C 1.1585(2) -0.20941(8) 0.94570(15) 0.0373(6) Uani 1 1 d . . . . .
H41I H 1.070858 -0.209971 0.955953 0.056 Uiso 1 1 calc R U . . .
H41J H 1.206262 -0.210367 0.9909 0.056 Uiso 1 1 calc R U . . .
H41K H 1.179269 -0.231782 0.916007 0.056 Uiso 1 1 calc R U . . .
C417 C 0.2007(3) -0.23053(9) 0.63711(19) 0.0488(7) Uani 1 1 d . . . . .
H41L H 0.158151 -0.227016 0.682409 0.073 Uiso 1 1 calc R U . . .
H41M H 0.225855 -0.257633 0.632486 0.073 Uiso 1 1 calc R U . . .
H41N H 0.145438 -0.223649 0.596872 0.073 Uiso 1 1 calc R U . . .
C501 C 0.8168(2) -0.00522(6) 0.94005(11) 0.0216(4) Uani 1 1 d . . . . .
C502 C 0.9299(2) -0.00866(6) 0.90941(11) 0.0225(4) Uani 1 1 d . . . . .
C503 C 0.9768(2) -0.04526(6) 0.89021(11) 0.0228(4) Uani 1 1 d . . . . .
H503 H 1.055585 -0.047118 0.869744 0.027 Uiso 1 1 calc R U . . .
C504 C 0.9091(2) -0.07811(6) 0.90103(11) 0.0221(4) Uani 1 1 d . . . . .
H504 H 0.941495 -0.102468 0.887288 0.027 Uiso 1 1 calc R U . . .
C505 C 0.72171(19) -0.11094(6) 0.94372(10) 0.0209(4) Uani 1 1 d . . . . .
C506 C 0.6147(2) -0.10796(6) 0.98123(11) 0.0221(4) Uani 1 1 d . . . . .
C507 C 0.5708(2) -0.07162(6) 1.00416(11) 0.0243(4) Uani 1 1 d . . . . .
H507 H 0.496655 -0.070182 1.029776 0.029 Uiso 1 1 calc R U . . .
C508 C 0.6345(2) -0.03850(6) 0.98967(11) 0.0232(4) Uani 1 1 d . . . . .
H508 H 0.601989 -0.014278 1.004098 0.028 Uiso 1 1 calc R U . . .
C509 C 0.74741(19) -0.03935(6) 0.95377(10) 0.0214(4) Uani 1 1 d . . . . .
C510 C 0.79220(19) -0.07657(6) 0.93216(10) 0.0213(4) Uani 1 1 d . . . . .
C511 C 0.7732(2) 0.03502(6) 0.95996(11) 0.0224(4) Uani 1 1 d . . . . .
H51O H 0.837517 0.047507 0.990374 0.027 Uiso 1 1 calc R U . . .
H51P H 0.699093 0.032454 0.989241 0.027 Uiso 1 1 calc R U . . .
C512 C 1.1122(2) 0.02329(6) 0.86988(11) 0.0237(4) Uani 1 1 d . . . . .
H51A H 1.107503 0.011026 0.821864 0.028 Uiso 1 1 calc R U . . .
H51B H 1.167899 0.007731 0.901129 0.028 Uiso 1 1 calc R U . . .
C513 C 0.4534(2) -0.14115(7) 1.04271(13) 0.0309(5) Uani 1 1 d . . . . .
H51C H 0.379982 -0.129169 1.019751 0.037 Uiso 1 1 calc R U . . .
H51D H 0.476425 -0.125988 1.086063 0.037 Uiso 1 1 calc R U . . .
C514 C 1.1596(2) 0.06424(7) 0.86394(12) 0.0258(4) Uani 1 1 d . . . . .
H51E H 1.170116 0.075457 0.912598 0.031 Uiso 1 1 calc R U . . .
H51F H 1.098862 0.08018 0.836936 0.031 Uiso 1 1 calc R U . . .
C515 C 0.4271(3) -0.18274(8) 1.06275(15) 0.0371(6) Uani 1 1 d . . . . .
H51G H 0.352469 -0.183588 1.091949 0.045 Uiso 1 1 calc R U . . .
H51H H 0.410486 -0.197842 1.018405 0.045 Uiso 1 1 calc R U . . .
C516 C 1.2817(2) 0.06536(8) 0.82591(13) 0.0323(5) Uani 1 1 d . . . . .
H51I H 1.340742 0.048501 0.851142 0.048 Uiso 1 1 calc R U . . .
H51J H 1.313044 0.091952 0.82579 0.048 Uiso 1 1 calc R U . . .
H51K H 1.269998 0.05636 0.776332 0.048 Uiso 1 1 calc R U . . .
C517 C 0.5309(4) -0.20119(12) 1.1041(2) 0.0744(13) Uani 1 1 d . . . . .
H51L H 0.606293 -0.198989 1.076777 0.112 Uiso 1 1 calc R U . . .
H51M H 0.512376 -0.228581 1.112175 0.112 Uiso 1 1 calc R U . . .
H51N H 0.542082 -0.188074 1.150454 0.112 Uiso 1 1 calc R U . . .
O101 O 1.00033(16) 0.19930(5) 0.84220(9) 0.0287(3) Uani 1 1 d . . . . .
O102 O 0.58885(15) 0.01699(4) 0.85715(8) 0.0242(3) Uani 1 1 d . . . . .
O201 O 0.95931(16) 0.00217(5) 0.62342(9) 0.0268(3) Uani 1 1 d . . . . .
O202 O 0.68976(16) 0.20946(5) 0.63219(9) 0.0273(3) Uani 1 1 d . . . . .
O301 O 0.83126(16) -0.15846(5) 0.50785(9) 0.0278(3) Uani 1 1 d . . . . .
O302 O 0.57328(15) 0.04577(5) 0.58484(9) 0.0276(3) Uani 1 1 d . . . . .
O401 O 0.98722(14) -0.16660(5) 0.85970(8) 0.0260(3) Uani 1 1 d . . . . .
O402 O 0.38315(15) -0.13766(5) 0.63964(9) 0.0275(3) Uani 1 1 d . . . . .
O501 O 0.99319(15) 0.02517(5) 0.89995(9) 0.0260(3) Uani 1 1 d . . . . .
O502 O 0.55202(15) -0.14180(5) 0.99401(8) 0.0265(3) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   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
C101 C102 1.387(3) . ?
C101 C109 1.426(3) . ?
C101 C111 1.527(3) . ?
C102 O101 1.369(3) . ?
C102 C103 1.408(3) . ?
C103 C104 1.368(3) . ?
C103 H103 0.95 . ?
C104 C110 1.420(3) . ?
C104 H104 0.95 . ?
C105 C106 1.379(3) . ?
C105 C110 1.435(3) . ?
C105 C511 1.522(3) . ?
C106 O102 1.384(3) . ?
C106 C107 1.411(3) . ?
C107 C108 1.361(3) . ?
C107 H107 0.95 . ?
C108 C109 1.420(3) . ?
C108 H108 0.95 . ?
C109 C110 1.430(3) . ?
C111 C205 1.524(3) . ?
C111 H11O 0.99 . ?
C111 H11P 0.99 . ?
C112 O101 1.421(3) . ?
C112 C114 1.516(4) . ?
C112 H11A 0.99 . ?
C112 H11B 0.99 . ?
C113 O102 1.437(3) . ?
C113 C115 1.504(4) . ?
C113 H11C 0.99 . ?
C113 H11D 0.99 . ?
C114 C116 1.510(5) . ?
C114 H11E 0.99 . ?
C114 H11F 0.99 . ?
C115 C117 1.480(5) . ?
C115 H11G 0.99 . ?
C115 H11H 0.99 . ?
C116 H11I 0.98 . ?
C116 H11J 0.98 . ?
C116 H11K 0.98 . ?
C117 H11L 0.98 . ?
C117 H11M 0.98 . ?
C117 H11N 0.98 . ?
C201 C202 1.376(3) . ?
C201 C209 1.436(3) . ?
C201 C211 1.524(3) . ?
C202 O201 1.381(3) . ?
C202 C203 1.409(3) . ?
C203 C204 1.364(3) . ?
C203 H203 0.95 . ?
C204 C210 1.421(3) . ?
C204 H204 0.95 . ?
C205 C206 1.385(3) . ?
C205 C210 1.430(3) . ?
C206 O202 1.380(3) . ?
C206 C207 1.406(3) . ?
C207 C208 1.368(3) . ?
C207 H207 0.95 . ?
C208 C209 1.414(3) . ?
C208 H208 0.95 . ?
C209 C210 1.434(3) . ?
C211 C305 1.518(3) . ?
C211 H21O 0.99 . ?
C211 H21P 0.99 . ?
C212 O201 1.443(3) . ?
C212 C214 1.498(5) . ?
C212 H21A 0.99 . ?
C212 H21B 0.99 . ?
C213 O202 1.433(3) . ?
C213 C215 1.511(4) . ?
C213 H21C 0.99 . ?
C213 H21D 0.99 . ?
C214 C216 1.505(7) . ?
C214 H21E 0.99 . ?
C214 H21F 0.99 . ?
C215 C217 1.509(4) . ?
C215 H21G 0.99 . ?
C215 H21H 0.99 . ?
C216 H21I 0.98 . ?
C216 H21J 0.98 . ?
C216 H21K 0.98 . ?
C217 H21L 0.98 . ?
C217 H21M 0.98 . ?
C217 H21N 0.98 . ?
C301 C302 1.382(3) . ?
C301 C309 1.433(3) . ?
C301 C311 1.525(3) . ?
C302 O301 1.382(3) . ?
C302 C303 1.408(3) . ?
C303 C304 1.370(3) . ?
C303 H303 0.95 . ?
C304 C310 1.419(3) . ?
C304 H304 0.95 . ?
C305 C306 1.386(3) . ?
C305 C310 1.428(3) . ?
C306 O302 1.371(3) . ?
C306 C307 1.407(3) . ?
C307 C308 1.371(3) . ?
C307 H307 0.95 . ?
C308 C309 1.419(3) . ?
C308 H308 0.95 . ?
C309 C310 1.432(3) . ?
C311 C405 1.517(3) . ?
C311 H31O 0.99 . ?
C311 H31P 0.99 . ?
C312 O301 1.432(3) . ?
C312 C314 1.514(3) . ?
C312 H31A 0.99 . ?
C312 H31B 0.99 . ?
C313 O302 1.430(3) . ?
C313 C315 1.511(3) . ?
C313 H31C 0.99 . ?
C313 H31D 0.99 . ?
C314 C316 1.509(4) . ?
C314 H31E 0.99 . ?
C314 H31F 0.99 . ?
C315 C317 1.522(3) . ?
C315 H31G 0.99 . ?
C315 H31H 0.99 . ?
C316 H31I 0.98 . ?
C316 H31J 0.98 . ?
C316 H31K 0.98 . ?
C317 H31L 0.98 . ?
C317 H31M 0.98 . ?
C317 H31N 0.98 . ?
C401 C402 1.382(3) . ?
C401 C409 1.428(3) . ?
C401 C411 1.524(3) . ?
C402 O401 1.375(3) . ?
C402 C403 1.412(3) . ?
C403 C404 1.363(3) . ?
C403 H403 0.95 . ?
C404 C410 1.417(3) . ?
C404 H404 0.95 . ?
C405 C406 1.375(3) . ?
C405 C410 1.436(3) . ?
C406 O402 1.389(3) . ?
C406 C407 1.418(3) . ?
C407 C408 1.372(3) . ?
C407 H407 0.95 . ?
C408 C409 1.417(3) . ?
C408 H408 0.95 . ?
C409 C410 1.432(3) . ?
C411 C505 1.525(3) . ?
C411 H41O 0.99 . ?
C411 H41P 0.99 . ?
C412 O401 1.424(3) . ?
C412 C414 1.513(3) . ?
C412 H41A 0.99 . ?
C412 H41B 0.99 . ?
C413 O402 1.429(3) . ?
C413 C415 1.535(4) . ?
C413 H41C 0.99 . ?
C413 H41D 0.99 . ?
C414 C416 1.526(4) . ?
C414 H41E 0.99 . ?
C414 H41F 0.99 . ?
C415 C417 1.507(4) . ?
C415 H41G 0.99 . ?
C415 H41H 0.99 . ?
C416 H41I 0.98 . ?
C416 H41J 0.98 . ?
C416 H41K 0.98 . ?
C417 H41L 0.98 . ?
C417 H41M 0.98 . ?
C417 H41N 0.98 . ?
C501 C502 1.377(3) . ?
C501 C509 1.428(3) . ?
C501 C511 1.518(3) . ?
C502 O501 1.371(3) . ?
C502 C503 1.413(3) . ?
C503 C504 1.372(3) . ?
C503 H503 0.95 . ?
C504 C510 1.414(3) . ?
C504 H504 0.95 . ?
C505 C506 1.378(3) . ?
C505 C510 1.434(3) . ?
C506 O502 1.378(3) . ?
C506 C507 1.413(3) . ?
C507 C508 1.369(3) . ?
C507 H507 0.95 . ?
C508 C509 1.416(3) . ?
C508 H508 0.95 . ?
C509 C510 1.437(3) . ?
C511 H51O 0.99 . ?
C511 H51P 0.99 . ?
C512 O501 1.428(3) . ?
C512 C514 1.511(3) . ?
C512 H51A 0.99 . ?
C512 H51B 0.99 . ?
C513 O502 1.423(3) . ?
C513 C515 1.514(4) . ?
C513 H51C 0.99 . ?
C513 H51D 0.99 . ?
C514 C516 1.524(3) . ?
C514 H51E 0.99 . ?
C514 H51F 0.99 . ?
C515 C517 1.497(5) . ?
C515 H51G 0.99 . ?
C515 H51H 0.99 . ?
C516 H51I 0.98 . ?
C516 H51J 0.98 . ?
C516 H51K 0.98 . ?
C517 H51L 0.98 . ?
C517 H51M 0.98 . ?
C517 H51N 0.98 . ?

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
C102 C101 C109 118.20(19) . . ?
C102 C101 C111 118.42(19) . . ?
C109 C101 C111 123.36(19) . . ?
O101 C102 C101 116.79(19) . . ?
O101 C102 C103 122.32(19) . . ?
C101 C102 C103 120.9(2) . . ?
C104 C103 C102 120.8(2) . . ?
C104 C103 H103 119.6 . . ?
C102 C103 H103 119.6 . . ?
C103 C104 C110 121.23(19) . . ?
C103 C104 H104 119.4 . . ?
C110 C104 H104 119.4 . . ?
C106 C105 C110 117.91(19) . . ?
C106 C105 C511 119.62(19) . . ?
C110 C105 C511 122.45(18) . . ?
C105 C106 O102 119.47(18) . . ?
C105 C106 C107 121.5(2) . . ?
O102 C106 C107 118.97(18) . . ?
C108 C107 C106 120.8(2) . . ?
C108 C107 H107 119.6 . . ?
C106 C107 H107 119.6 . . ?
C107 C108 C109 120.7(2) . . ?
C107 C108 H108 119.6 . . ?
C109 C108 H108 119.6 . . ?
C108 C109 C101 120.99(19) . . ?
C108 C109 C110 117.88(19) . . ?
C101 C109 C110 121.12(19) . . ?
C104 C110 C109 117.25(19) . . ?
C104 C110 C105 122.11(19) . . ?
C109 C110 C105 120.63(19) . . ?
C205 C111 C101 119.74(18) . . ?
C205 C111 H11O 107.4 . . ?
C101 C111 H11O 107.4 . . ?
C205 C111 H11P 107.4 . . ?
C101 C111 H11P 107.4 . . ?
H11O C111 H11P 106.9 . . ?
O101 C112 C114 106.1(2) . . ?
O101 C112 H11A 110.5 . . ?
C114 C112 H11A 110.5 . . ?
O101 C112 H11B 110.5 . . ?
C114 C112 H11B 110.5 . . ?
H11A C112 H11B 108.7 . . ?
O102 C113 C115 110.5(2) . . ?
O102 C113 H11C 109.5 . . ?
C115 C113 H11C 109.5 . . ?
O102 C113 H11D 109.5 . . ?
C115 C113 H11D 109.5 . . ?
H11C C113 H11D 108.1 . . ?
C116 C114 C112 112.8(2) . . ?
C116 C114 H11E 109 . . ?
C112 C114 H11E 109 . . ?
C116 C114 H11F 109 . . ?
C112 C114 H11F 109 . . ?
H11E C114 H11F 107.8 . . ?
C117 C115 C113 113.9(3) . . ?
C117 C115 H11G 108.8 . . ?
C113 C115 H11G 108.8 . . ?
C117 C115 H11H 108.8 . . ?
C113 C115 H11H 108.8 . . ?
H11G C115 H11H 107.7 . . ?
C114 C116 H11I 109.5 . . ?
C114 C116 H11J 109.5 . . ?
H11I C116 H11J 109.5 . . ?
C114 C116 H11K 109.5 . . ?
H11I C116 H11K 109.5 . . ?
H11J C116 H11K 109.5 . . ?
C115 C117 H11L 109.5 . . ?
C115 C117 H11M 109.5 . . ?
H11L C117 H11M 109.5 . . ?
C115 C117 H11N 109.5 . . ?
H11L C117 H11N 109.5 . . ?
H11M C117 H11N 109.5 . . ?
C202 C201 C209 118.21(19) . . ?
C202 C201 C211 119.37(19) . . ?
C209 C201 C211 122.42(18) . . ?
C201 C202 O201 119.54(19) . . ?
C201 C202 C203 121.2(2) . . ?
O201 C202 C203 119.07(19) . . ?
C204 C203 C202 121.0(2) . . ?
C204 C203 H203 119.5 . . ?
C202 C203 H203 119.5 . . ?
C203 C204 C210 120.64(19) . . ?
C203 C204 H204 119.7 . . ?
C210 C204 H204 119.7 . . ?
C206 C205 C210 117.84(19) . . ?
C206 C205 C111 117.85(19) . . ?
C210 C205 C111 124.29(18) . . ?
O202 C206 C205 117.22(19) . . ?
O202 C206 C207 121.44(19) . . ?
C205 C206 C207 121.3(2) . . ?
C208 C207 C206 120.4(2) . . ?
C208 C207 H207 119.8 . . ?
C206 C207 H207 119.8 . . ?
C207 C208 C209 121.3(2) . . ?
C207 C208 H208 119.3 . . ?
C209 C208 H208 119.3 . . ?
C208 C209 C210 117.22(19) . . ?
C208 C209 C201 122.41(19) . . ?
C210 C209 C201 120.37(18) . . ?
C204 C210 C205 121.66(19) . . ?
C204 C210 C209 117.61(19) . . ?
C205 C210 C209 120.72(19) . . ?
C305 C211 C201 114.15(17) . . ?
C305 C211 H21O 108.7 . . ?
C201 C211 H21O 108.7 . . ?
C305 C211 H21P 108.7 . . ?
C201 C211 H21P 108.7 . . ?
H21O C211 H21P 107.6 . . ?
O201 C212 C214 109.1(3) . . ?
O201 C212 H21A 109.9 . . ?
C214 C212 H21A 109.9 . . ?
O201 C212 H21B 109.9 . . ?
C214 C212 H21B 109.9 . . ?
H21A C212 H21B 108.3 . . ?
O202 C213 C215 107.1(2) . . ?
O202 C213 H21C 110.3 . . ?
C215 C213 H21C 110.3 . . ?
O202 C213 H21D 110.3 . . ?
C215 C213 H21D 110.3 . . ?
H21C C213 H21D 108.5 . . ?
C212 C214 C216 113.2(3) . . ?
C212 C214 H21E 108.9 . . ?
C216 C214 H21E 108.9 . . ?
C212 C214 H21F 108.9 . . ?
C216 C214 H21F 108.9 . . ?
H21E C214 H21F 107.8 . . ?
C217 C215 C213 112.8(2) . . ?
C217 C215 H21G 109 . . ?
C213 C215 H21G 109 . . ?
C217 C215 H21H 109 . . ?
C213 C215 H21H 109 . . ?
H21G C215 H21H 107.8 . . ?
C214 C216 H21I 109.5 . . ?
C214 C216 H21J 109.5 . . ?
H21I C216 H21J 109.5 . . ?
C214 C216 H21K 109.5 . . ?
H21I C216 H21K 109.5 . . ?
H21J C216 H21K 109.5 . . ?
C215 C217 H21L 109.5 . . ?
C215 C217 H21M 109.5 . . ?
H21L C217 H21M 109.5 . . ?
C215 C217 H21N 109.5 . . ?
H21L C217 H21N 109.5 . . ?
H21M C217 H21N 109.5 . . ?
C302 C301 C309 118.42(19) . . ?
C302 C301 C311 120.0(2) . . ?
C309 C301 C311 121.47(19) . . ?
O301 C302 C301 117.09(19) . . ?
O301 C302 C303 121.6(2) . . ?
C301 C302 C303 121.3(2) . . ?
C304 C303 C302 120.4(2) . . ?
C304 C303 H303 119.8 . . ?
C302 C303 H303 119.8 . . ?
C303 C304 C310 121.6(2) . . ?
C303 C304 H304 119.2 . . ?
C310 C304 H304 119.2 . . ?
C306 C305 C310 118.52(19) . . ?
C306 C305 C211 118.5(2) . . ?
C310 C305 C211 122.96(19) . . ?
O302 C306 C305 115.58(19) . . ?
O302 C306 C307 123.2(2) . . ?
C305 C306 C307 121.2(2) . . ?
C308 C307 C306 120.5(2) . . ?
C308 C307 H307 119.8 . . ?
C306 C307 H307 119.8 . . ?
C307 C308 C309 121.4(2) . . ?
C307 C308 H308 119.3 . . ?
C309 C308 H308 119.3 . . ?
C308 C309 C310 117.6(2) . . ?
C308 C309 C301 121.46(19) . . ?
C310 C309 C301 120.9(2) . . ?
C304 C310 C305 122.0(2) . . ?
C304 C310 C309 117.3(2) . . ?
C305 C310 C309 120.7(2) . . ?
C405 C311 C301 116.47(17) . . ?
C405 C311 H31O 108.2 . . ?
C301 C311 H31O 108.2 . . ?
C405 C311 H31P 108.2 . . ?
C301 C311 H31P 108.2 . . ?
H31O C311 H31P 107.3 . . ?
O301 C312 C314 107.42(19) . . ?
O301 C312 H31A 110.2 . . ?
C314 C312 H31A 110.2 . . ?
O301 C312 H31B 110.2 . . ?
C314 C312 H31B 110.2 . . ?
H31A C312 H31B 108.5 . . ?
O302 C313 C315 106.53(18) . . ?
O302 C313 H31C 110.4 . . ?
C315 C313 H31C 110.4 . . ?
O302 C313 H31D 110.4 . . ?
C315 C313 H31D 110.4 . . ?
H31C C313 H31D 108.6 . . ?
C316 C314 C312 114.1(2) . . ?
C316 C314 H31E 108.7 . . ?
C312 C314 H31E 108.7 . . ?
C316 C314 H31F 108.7 . . ?
C312 C314 H31F 108.7 . . ?
H31E C314 H31F 107.6 . . ?
C313 C315 C317 112.9(2) . . ?
C313 C315 H31G 109 . . ?
C317 C315 H31G 109 . . ?
C313 C315 H31H 109 . . ?
C317 C315 H31H 109 . . ?
H31G C315 H31H 107.8 . . ?
C314 C316 H31I 109.5 . . ?
C314 C316 H31J 109.5 . . ?
H31I C316 H31J 109.5 . . ?
C314 C316 H31K 109.5 . . ?
H31I C316 H31K 109.5 . . ?
H31J C316 H31K 109.5 . . ?
C315 C317 H31L 109.5 . . ?
C315 C317 H31M 109.5 . . ?
H31L C317 H31M 109.5 . . ?
C315 C317 H31N 109.5 . . ?
H31L C317 H31N 109.5 . . ?
H31M C317 H31N 109.5 . . ?
C402 C401 C409 118.35(18) . . ?
C402 C401 C411 119.81(19) . . ?
C409 C401 C411 121.84(19) . . ?
O401 C402 C401 116.12(18) . . ?
O401 C402 C403 122.47(19) . . ?
C401 C402 C403 121.4(2) . . ?
C404 C403 C402 120.3(2) . . ?
C404 C403 H403 119.8 . . ?
C402 C403 H403 119.8 . . ?
C403 C404 C410 121.35(19) . . ?
C403 C404 H404 119.3 . . ?
C410 C404 H404 119.3 . . ?
C406 C405 C410 118.10(18) . . ?
C406 C405 C311 120.70(19) . . ?
C410 C405 C311 121.18(19) . . ?
C405 C406 O402 118.29(18) . . ?
C405 C406 C407 121.69(19) . . ?
O402 C406 C407 119.9(2) . . ?
C408 C407 C406 120.4(2) . . ?
C408 C407 H407 119.8 . . ?
C406 C407 H407 119.8 . . ?
C407 C408 C409 120.85(19) . . ?
C407 C408 H408 119.6 . . ?
C409 C408 H408 119.6 . . ?
C408 C409 C401 121.37(18) . . ?
C408 C409 C410 118.12(19) . . ?
C401 C409 C410 120.49(19) . . ?
C404 C410 C409 117.87(19) . . ?
C404 C410 C405 121.33(18) . . ?
C409 C410 C405 120.75(19) . . ?
C401 C411 C505 114.91(17) . . ?
C401 C411 H41O 108.5 . . ?
C505 C411 H41O 108.5 . . ?
C401 C411 H41P 108.5 . . ?
C505 C411 H41P 108.5 . . ?
H41O C411 H41P 107.5 . . ?
O401 C412 C414 106.00(18) . . ?
O401 C412 H41A 110.5 . . ?
C414 C412 H41A 110.5 . . ?
O401 C412 H41B 110.5 . . ?
C414 C412 H41B 110.5 . . ?
H41A C412 H41B 108.7 . . ?
O402 C413 C415 111.2(2) . . ?
O402 C413 H41C 109.4 . . ?
C415 C413 H41C 109.4 . . ?
O402 C413 H41D 109.4 . . ?
C415 C413 H41D 109.4 . . ?
H41C C413 H41D 108 . . ?
C412 C414 C416 111.6(2) . . ?
C412 C414 H41E 109.3 . . ?
C416 C414 H41E 109.3 . . ?
C412 C414 H41F 109.3 . . ?
C416 C414 H41F 109.3 . . ?
H41E C414 H41F 108 . . ?
C417 C415 C413 111.7(2) . . ?
C417 C415 H41G 109.3 . . ?
C413 C415 H41G 109.3 . . ?
C417 C415 H41H 109.3 . . ?
C413 C415 H41H 109.3 . . ?
H41G C415 H41H 107.9 . . ?
C414 C416 H41I 109.5 . . ?
C414 C416 H41J 109.5 . . ?
H41I C416 H41J 109.5 . . ?
C414 C416 H41K 109.5 . . ?
H41I C416 H41K 109.5 . . ?
H41J C416 H41K 109.5 . . ?
C415 C417 H41L 109.5 . . ?
C415 C417 H41M 109.5 . . ?
H41L C417 H41M 109.5 . . ?
C415 C417 H41N 109.5 . . ?
H41L C417 H41N 109.5 . . ?
H41M C417 H41N 109.5 . . ?
C502 C501 C509 119.14(19) . . ?
C502 C501 C511 118.00(19) . . ?
C509 C501 C511 122.83(19) . . ?
O501 C502 C501 115.99(19) . . ?
O501 C502 C503 122.95(19) . . ?
C501 C502 C503 121.1(2) . . ?
C504 C503 C502 120.2(2) . . ?
C504 C503 H503 119.9 . . ?
C502 C503 H503 119.9 . . ?
C503 C504 C510 121.5(2) . . ?
C503 C504 H504 119.2 . . ?
C510 C504 H504 119.2 . . ?
C506 C505 C510 118.54(19) . . ?
C506 C505 C411 119.53(19) . . ?
C510 C505 C411 121.91(18) . . ?
C505 C506 O502 116.99(19) . . ?
C505 C506 C507 121.1(2) . . ?
O502 C506 C507 121.88(19) . . ?
C508 C507 C506 120.4(2) . . ?
C508 C507 H507 119.8 . . ?
C506 C507 H507 119.8 . . ?
C507 C508 C509 121.8(2) . . ?
C507 C508 H508 119.1 . . ?
C509 C508 H508 119.1 . . ?
C508 C509 C501 122.58(19) . . ?
C508 C509 C510 117.15(19) . . ?
C501 C509 C510 120.26(19) . . ?
C504 C510 C505 121.49(19) . . ?
C504 C510 C509 117.67(19) . . ?
C505 C510 C509 120.81(19) . . ?
C501 C511 C105 115.15(17) . . ?
C501 C511 H51O 108.5 . . ?
C105 C511 H51O 108.5 . . ?
C501 C511 H51P 108.5 . . ?
C105 C511 H51P 108.5 . . ?
H51O C511 H51P 107.5 . . ?
O501 C512 C514 107.58(18) . . ?
O501 C512 H51A 110.2 . . ?
C514 C512 H51A 110.2 . . ?
O501 C512 H51B 110.2 . . ?
C514 C512 H51B 110.2 . . ?
H51A C512 H51B 108.5 . . ?
O502 C513 C515 107.0(2) . . ?
O502 C513 H51C 110.3 . . ?
C515 C513 H51C 110.3 . . ?
O502 C513 H51D 110.3 . . ?
C515 C513 H51D 110.3 . . ?
H51C C513 H51D 108.6 . . ?
C512 C514 C516 111.2(2) . . ?
C512 C514 H51E 109.4 . . ?
C516 C514 H51E 109.4 . . ?
C512 C514 H51F 109.4 . . ?
C516 C514 H51F 109.4 . . ?
H51E C514 H51F 108 . . ?
C517 C515 C513 112.7(3) . . ?
C517 C515 H51G 109.1 . . ?
C513 C515 H51G 109.1 . . ?
C517 C515 H51H 109.1 . . ?
C513 C515 H51H 109.1 . . ?
H51G C515 H51H 107.8 . . ?
C514 C516 H51I 109.5 . . ?
C514 C516 H51J 109.5 . . ?
H51I C516 H51J 109.5 . . ?
C514 C516 H51K 109.5 . . ?
H51I C516 H51K 109.5 . . ?
H51J C516 H51K 109.5 . . ?
C515 C517 H51L 109.5 . . ?
C515 C517 H51M 109.5 . . ?
H51L C517 H51M 109.5 . . ?
C515 C517 H51N 109.5 . . ?
H51L C517 H51N 109.5 . . ?
H51M C517 H51N 109.5 . . ?
C102 O101 C112 118.75(18) . . ?
C106 O102 C113 111.91(17) . . ?
C202 O201 C212 114.10(18) . . ?
C206 O202 C213 117.75(18) . . ?
C302 O301 C312 118.03(17) . . ?
C306 O302 C313 119.28(18) . . ?
C402 O401 C412 119.89(17) . . ?
C406 O402 C413 116.86(17) . . ?
C502 O501 C512 118.48(17) . . ?
C506 O502 C513 118.83(17) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C109 C101 C102 O101 -175.82(19) . . . . ?
C111 C101 C102 O101 5.6(3) . . . . ?
C109 C101 C102 C103 4.5(3) . . . . ?
C111 C101 C102 C103 -174.1(2) . . . . ?
O101 C102 C103 C104 -178.4(2) . . . . ?
C101 C102 C103 C104 1.3(3) . . . . ?
C102 C103 C104 C110 -3.2(3) . . . . ?
C110 C105 C106 O102 179.02(18) . . . . ?
C511 C105 C106 O102 -2.5(3) . . . . ?
C110 C105 C106 C107 -4.2(3) . . . . ?
C511 C105 C106 C107 174.28(19) . . . . ?
C105 C106 C107 C108 5.4(3) . . . . ?
O102 C106 C107 C108 -177.7(2) . . . . ?
C106 C107 C108 C109 0.0(3) . . . . ?
C107 C108 C109 C101 173.1(2) . . . . ?
C107 C108 C109 C110 -6.2(3) . . . . ?
C102 C101 C109 C108 172.2(2) . . . . ?
C111 C101 C109 C108 -9.3(3) . . . . ?
C102 C101 C109 C110 -8.5(3) . . . . ?
C111 C101 C109 C110 170.0(2) . . . . ?
C103 C104 C110 C109 -0.8(3) . . . . ?
C103 C104 C110 C105 177.8(2) . . . . ?
C108 C109 C110 C104 -174.0(2) . . . . ?
C101 C109 C110 C104 6.7(3) . . . . ?
C108 C109 C110 C105 7.3(3) . . . . ?
C101 C109 C110 C105 -171.95(19) . . . . ?
C106 C105 C110 C104 179.2(2) . . . . ?
C511 C105 C110 C104 0.8(3) . . . . ?
C106 C105 C110 C109 -2.3(3) . . . . ?
C511 C105 C110 C109 179.33(19) . . . . ?
C102 C101 C111 C205 138.9(2) . . . . ?
C109 C101 C111 C205 -39.7(3) . . . . ?
O101 C112 C114 C116 -56.5(3) . . . . ?
O102 C113 C115 C117 57.3(4) . . . . ?
C209 C201 C202 O201 -177.46(19) . . . . ?
C211 C201 C202 O201 1.9(3) . . . . ?
C209 C201 C202 C203 -1.9(3) . . . . ?
C211 C201 C202 C203 177.5(2) . . . . ?
C201 C202 C203 C204 6.0(3) . . . . ?
O201 C202 C203 C204 -178.4(2) . . . . ?
C202 C203 C204 C210 -1.4(3) . . . . ?
C101 C111 C205 C206 145.6(2) . . . . ?
C101 C111 C205 C210 -32.6(3) . . . . ?
C210 C205 C206 O202 -179.61(19) . . . . ?
C111 C205 C206 O202 2.0(3) . . . . ?
C210 C205 C206 C207 0.6(3) . . . . ?
C111 C205 C206 C207 -177.7(2) . . . . ?
O202 C206 C207 C208 -173.3(2) . . . . ?
C205 C206 C207 C208 6.4(3) . . . . ?
C206 C207 C208 C209 -4.4(3) . . . . ?
C207 C208 C209 C210 -4.4(3) . . . . ?
C207 C208 C209 C201 175.0(2) . . . . ?
C202 C201 C209 C208 174.1(2) . . . . ?
C211 C201 C209 C208 -5.2(3) . . . . ?
C202 C201 C209 C210 -6.6(3) . . . . ?
C211 C201 C209 C210 174.07(19) . . . . ?
C203 C204 C210 C205 171.9(2) . . . . ?
C203 C204 C210 C209 -6.9(3) . . . . ?
C206 C205 C210 C204 171.7(2) . . . . ?
C111 C205 C210 C204 -10.1(3) . . . . ?
C206 C205 C210 C209 -9.6(3) . . . . ?
C111 C205 C210 C209 168.6(2) . . . . ?
C208 C209 C210 C204 -169.8(2) . . . . ?
C201 C209 C210 C204 10.9(3) . . . . ?
C208 C209 C210 C205 11.5(3) . . . . ?
C201 C209 C210 C205 -167.9(2) . . . . ?
C202 C201 C211 C305 63.7(3) . . . . ?
C209 C201 C211 C305 -116.9(2) . . . . ?
O201 C212 C214 C216 63.4(3) . . . . ?
O202 C213 C215 C217 -61.5(3) . . . . ?
C309 C301 C302 O301 -178.99(18) . . . . ?
C311 C301 C302 O301 -2.4(3) . . . . ?
C309 C301 C302 C303 2.0(3) . . . . ?
C311 C301 C302 C303 178.62(19) . . . . ?
O301 C302 C303 C304 -178.3(2) . . . . ?
C301 C302 C303 C304 0.7(3) . . . . ?
C302 C303 C304 C310 -1.8(3) . . . . ?
C201 C211 C305 C306 68.0(3) . . . . ?
C201 C211 C305 C310 -114.7(2) . . . . ?
C310 C305 C306 O302 -178.71(17) . . . . ?
C211 C305 C306 O302 -1.3(3) . . . . ?
C310 C305 C306 C307 0.5(3) . . . . ?
C211 C305 C306 C307 177.98(19) . . . . ?
O302 C306 C307 C308 -179.27(19) . . . . ?
C305 C306 C307 C308 1.5(3) . . . . ?
C306 C307 C308 C309 -0.8(3) . . . . ?
C307 C308 C309 C310 -1.9(3) . . . . ?
C307 C308 C309 C301 -178.8(2) . . . . ?
C302 C301 C309 C308 173.10(19) . . . . ?
C311 C301 C309 C308 -3.5(3) . . . . ?
C302 C301 C309 C310 -3.6(3) . . . . ?
C311 C301 C309 C310 179.78(18) . . . . ?
C303 C304 C310 C305 -178.1(2) . . . . ?
C303 C304 C310 C309 0.2(3) . . . . ?
C306 C305 C310 C304 174.86(19) . . . . ?
C211 C305 C310 C304 -2.5(3) . . . . ?
C306 C305 C310 C309 -3.3(3) . . . . ?
C211 C305 C310 C309 179.34(18) . . . . ?
C308 C309 C310 C304 -174.28(18) . . . . ?
C301 C309 C310 C304 2.6(3) . . . . ?
C308 C309 C310 C305 4.0(3) . . . . ?
C301 C309 C310 C305 -179.15(18) . . . . ?
C302 C301 C311 C405 121.6(2) . . . . ?
C309 C301 C311 C405 -61.9(3) . . . . ?
O301 C312 C314 C316 58.0(3) . . . . ?
O302 C313 C315 C317 -173.80(18) . . . . ?
C409 C401 C402 O401 -176.07(18) . . . . ?
C411 C401 C402 O401 3.1(3) . . . . ?
C409 C401 C402 C403 4.6(3) . . . . ?
C411 C401 C402 C403 -176.3(2) . . . . ?
O401 C402 C403 C404 179.7(2) . . . . ?
C401 C402 C403 C404 -1.0(3) . . . . ?
C402 C403 C404 C410 -1.7(3) . . . . ?
C301 C311 C405 C406 121.4(2) . . . . ?
C301 C311 C405 C410 -60.3(3) . . . . ?
C410 C405 C406 O402 178.41(18) . . . . ?
C311 C405 C406 O402 -3.3(3) . . . . ?
C410 C405 C406 C407 2.6(3) . . . . ?
C311 C405 C406 C407 -179.2(2) . . . . ?
C405 C406 C407 C408 0.0(3) . . . . ?
O402 C406 C407 C408 -175.8(2) . . . . ?
C406 C407 C408 C409 -1.5(3) . . . . ?
C407 C408 C409 C401 -178.4(2) . . . . ?
C407 C408 C409 C410 0.3(3) . . . . ?
C402 C401 C409 C408 173.0(2) . . . . ?
C411 C401 C409 C408 -6.1(3) . . . . ?
C402 C401 C409 C410 -5.7(3) . . . . ?
C411 C401 C409 C410 175.18(19) . . . . ?
C403 C404 C410 C409 0.5(3) . . . . ?
C403 C404 C410 C405 -177.3(2) . . . . ?
C408 C409 C410 C404 -175.50(19) . . . . ?
C401 C409 C410 C404 3.2(3) . . . . ?
C408 C409 C410 C405 2.3(3) . . . . ?
C401 C409 C410 C405 -178.97(19) . . . . ?
C406 C405 C410 C404 174.0(2) . . . . ?
C311 C405 C410 C404 -4.2(3) . . . . ?
C406 C405 C410 C409 -3.7(3) . . . . ?
C311 C405 C410 C409 178.05(19) . . . . ?
C402 C401 C411 C505 116.3(2) . . . . ?
C409 C401 C411 C505 -64.6(3) . . . . ?
O401 C412 C414 C416 61.3(3) . . . . ?
O402 C413 C415 C417 -173.9(2) . . . . ?
C509 C501 C502 O501 -177.92(18) . . . . ?
C511 C501 C502 O501 0.2(3) . . . . ?
C509 C501 C502 C503 1.2(3) . . . . ?
C511 C501 C502 C503 179.33(18) . . . . ?
O501 C502 C503 C504 179.98(19) . . . . ?
C501 C502 C503 C504 0.9(3) . . . . ?
C502 C503 C504 C510 -0.8(3) . . . . ?
C401 C411 C505 C506 121.9(2) . . . . ?
C401 C411 C505 C510 -59.6(3) . . . . ?
C510 C505 C506 O502 -177.30(17) . . . . ?
C411 C505 C506 O502 1.2(3) . . . . ?
C510 C505 C506 C507 3.9(3) . . . . ?
C411 C505 C506 C507 -177.63(18) . . . . ?
C505 C506 C507 C508 -0.3(3) . . . . ?
O502 C506 C507 C508 -179.05(19) . . . . ?
C506 C507 C508 C509 -2.1(3) . . . . ?
C507 C508 C509 C501 -178.1(2) . . . . ?
C507 C508 C509 C510 0.8(3) . . . . ?
C502 C501 C509 C508 175.43(19) . . . . ?
C511 C501 C509 C508 -2.6(3) . . . . ?
C502 C501 C509 C510 -3.4(3) . . . . ?
C511 C501 C509 C510 178.55(18) . . . . ?
C503 C504 C510 C505 -179.73(19) . . . . ?
C503 C504 C510 C509 -1.4(3) . . . . ?
C506 C505 C510 C504 173.09(19) . . . . ?
C411 C505 C510 C504 -5.4(3) . . . . ?
C506 C505 C510 C509 -5.2(3) . . . . ?
C411 C505 C510 C509 176.33(18) . . . . ?
C508 C509 C510 C504 -175.44(18) . . . . ?
C501 C509 C510 C504 3.5(3) . . . . ?
C508 C509 C510 C505 2.9(3) . . . . ?
C501 C509 C510 C505 -178.16(18) . . . . ?
C502 C501 C511 C105 68.7(2) . . . . ?
C509 C501 C511 C105 -113.2(2) . . . . ?
C106 C105 C511 C501 62.3(3) . . . . ?
C110 C105 C511 C501 -119.3(2) . . . . ?
O501 C512 C514 C516 -174.78(18) . . . . ?
O502 C513 C515 C517 65.5(3) . . . . ?
C101 C102 O101 C112 -167.8(2) . . . . ?
C103 C102 O101 C112 11.9(3) . . . . ?
C114 C112 O101 C102 176.7(2) . . . . ?
C105 C106 O102 C113 -117.3(2) . . . . ?
C107 C106 O102 C113 65.8(3) . . . . ?
C115 C113 O102 C106 -179.2(2) . . . . ?
C201 C202 O201 C212 -117.6(2) . . . . ?
C203 C202 O201 C212 66.8(3) . . . . ?
C214 C212 O201 C202 -165.5(2) . . . . ?
C205 C206 O202 C213 -159.9(2) . . . . ?
C207 C206 O202 C213 19.9(3) . . . . ?
C215 C213 O202 C206 163.0(2) . . . . ?
C301 C302 O301 C312 168.9(2) . . . . ?
C303 C302 O301 C312 -12.1(3) . . . . ?
C314 C312 O301 C302 -175.2(2) . . . . ?
C305 C306 O302 C313 178.14(18) . . . . ?
C307 C306 O302 C313 -1.1(3) . . . . ?
C315 C313 O302 C306 179.02(17) . . . . ?
C401 C402 O401 C412 -170.1(2) . . . . ?
C403 C402 O401 C412 9.3(3) . . . . ?
C414 C412 O401 C402 176.37(19) . . . . ?
C405 C406 O402 C413 133.1(2) . . . . ?
C407 C406 O402 C413 -51.0(3) . . . . ?
C415 C413 O402 C406 -62.6(3) . . . . ?
C501 C502 O501 C512 178.62(18) . . . . ?
C503 C502 O501 C512 -0.5(3) . . . . ?
C514 C512 O501 C502 178.80(17) . . . . ?
C505 C506 O502 C513 169.3(2) . . . . ?
C507 C506 O502 C513 -11.9(3) . . . . ?
C515 C513 O502 C506 -163.8(2) . . . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: methanol/dichloromethane'
####################################################################### 
# 
# 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_platon_sq
_database_code_depnum_ccdc_archive 'CCDC 2025583'
loop_
_audit_author_name
_audit_author_address
'Silvano Geremia'
;University of Trieste
Italy
;
_audit_update_record             
;
2020-09-21 deposited with the CCDC.	2021-06-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT029_platon_sq           
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.931 Why?
RESPONSE: A missing cusp of data due to data collection by rotation 
around the spindle axis only.
;
# Added during the CSD deposition process: Wednesday 26 August 2020 04:43 PM
# end Validation Reply Form


_audit_creation_date             2020-07-31T16:06:04-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_moiety         'C90  H96  O12, 1.775(C H2 Cl2)'
_chemical_formula_sum            'C91.775 H99.55 Cl3.55 O12'
_chemical_formula_weight         1520.41
_chemical_compound_source        synthetic

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   19.350(4)
_cell_length_b                   19.423(4)
_cell_length_c                   21.727(4)
_cell_angle_alpha                96.66(3)
_cell_angle_beta                 90.16(3)
_cell_angle_gamma                95.39(3)
_cell_volume                     8074(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    37202
_cell_measurement_theta_min      0.929
_cell_measurement_theta_max      24.32
_cell_measurement_wavelength     0.7

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

_exptl_crystal_description       prismatic
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3226

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

_exptl_absorpt_coefficient_mu    0.191
_exptl_absorpt_correction_type   none
_shelx_estimated_absorpt_T_min   0.981
_shelx_estimated_absorpt_T_max   0.996

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device       'Area Detector'
_diffrn_measurement_device_type  'Dectris Pilatus 2M'
_diffrn_measurement_method       'Rotating Crystal'
_diffrn_standards_number         0
_diffrn_standards_interval_time  .
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_unetI/netI     0.0428
_diffrn_reflns_number            88777
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         0.929
_diffrn_reflns_theta_max         24.32
_diffrn_reflns_theta_full        24.32
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.931
_diffrn_reflns_Laue_measured_fraction_full 0.931
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_point_group_measured_fraction_full 0.931
_diffrn_reflns_point_group_measured_fraction_max 0.931
_reflns_Friedel_coverage         0
_reflns_number_total             25663
_reflns_number_gt                17092
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_cell_refinement       XDS
_computing_data_reduction        XDS
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2006)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1124P)²+4.2710P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.0032(3)
_refine_ls_number_reflns         25663
_refine_ls_number_parameters     1861
_refine_ls_number_restraints     0
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.0987
_refine_ls_R_factor_gt           0.0684
_refine_ls_wR_factor_ref         0.2133
_refine_ls_wR_factor_gt          0.1895
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.722
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.053
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 0.062 0 0.5 764 164 .
2 0 0.5 1 248 68 .
3 0.37 0.386 0.38 112 33 .
4 0.365 0.323 0.722 7 -1 .
5 0.63 0.614 0.62 112 33 .
6 0.635 0.677 0.278 7 -1 .

_platon_squeeze_void_probe_radius 1.2

#----------------------------------------------------------------------------#
#                   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 0.0031 0.0016 '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'
O O 0.0109 0.0061 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1491 0.1597 '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
C101 C 0.7416(2) 0.83212(17) 0.30228(16) 0.0571(9) Uani 1 1 d . . . . .
C102 C 0.76698(19) 0.82857(16) 0.24266(15) 0.0529(8) Uani 1 1 d . . . . .
C103 C 0.7210(2) 0.82115(17) 0.19114(16) 0.0559(8) Uani 1 1 d . . . . .
H103 H 0.739187 0.818482 0.150446 0.067 Uiso 1 1 calc R U . . .
C104 C 0.6518(2) 0.81783(16) 0.19902(15) 0.0542(8) Uani 1 1 d . . . . .
H104 H 0.622232 0.81281 0.163492 0.065 Uiso 1 1 calc R U . . .
C105 C 0.54898(19) 0.81934(15) 0.26709(15) 0.0519(8) Uani 1 1 d . . . . .
C106 C 0.5236(2) 0.83042(17) 0.32711(16) 0.0567(8) Uani 1 1 d . . . . .
C107 C 0.5698(2) 0.84156(18) 0.37835(16) 0.0625(9) Uani 1 1 d . . . . .
H107 H 0.552077 0.849864 0.418992 0.075 Uiso 1 1 calc R U . . .
C108 C 0.6389(2) 0.84059(18) 0.37040(16) 0.0603(9) Uani 1 1 d . . . . .
H108 H 0.668473 0.846823 0.405966 0.072 Uiso 1 1 calc R U . . .
C109 C 0.6689(2) 0.83062(16) 0.31102(16) 0.0552(8) Uani 1 1 d . . . . .
C110 C 0.62146(19) 0.82158(15) 0.25886(15) 0.0516(8) Uani 1 1 d . . . . .
C111 C 0.7926(2) 0.84329(19) 0.35662(16) 0.0628(9) Uani 1 1 d . . . . .
H11A H 0.840027 0.842821 0.339662 0.075 Uiso 1 1 calc R U . . .
H11B H 0.788857 0.890527 0.378209 0.075 Uiso 1 1 calc R U . . .
C112 C 0.8657(2) 0.8508(2) 0.17767(17) 0.0638(9) Uani 1 1 d . . . . .
H11C H 0.842244 0.889797 0.164188 0.077 Uiso 1 1 calc R U . . .
H11D H 0.859293 0.810749 0.14495 0.077 Uiso 1 1 calc R U . . .
C113 C 0.4256(2) 0.8514(2) 0.3928(2) 0.0805(12) Uani 1 1 d . . . . .
H11E H 0.448929 0.897093 0.41006 0.097 Uiso 1 1 calc R U . . .
H11F H 0.432578 0.817102 0.422067 0.097 Uiso 1 1 calc R U . . .
C114 C 0.9420(2) 0.8725(2) 0.1897(2) 0.0741(11) Uani 1 1 d . . . . .
H11G H 0.947433 0.911719 0.222579 0.111 Uiso 1 1 calc R U . . .
H11H H 0.96344 0.886497 0.151741 0.111 Uiso 1 1 calc R U . . .
H11I H 0.964494 0.833262 0.20263 0.111 Uiso 1 1 calc R U . . .
C115 C 0.3497(2) 0.8566(3) 0.3831(2) 0.0981(16) Uani 1 1 d . . . . .
H11J H 0.343548 0.893616 0.357061 0.147 Uiso 1 1 calc R U . . .
H11K H 0.327851 0.867444 0.423237 0.147 Uiso 1 1 calc R U . . .
H11L H 0.328018 0.812189 0.362584 0.147 Uiso 1 1 calc R U . . .
C116 C 0.25023(18) 0.69055(16) 0.26238(15) 0.0517(8) Uani 1 1 d . . . . .
C117 C 0.26230(19) 0.67974(17) 0.32351(15) 0.0542(8) Uani 1 1 d . . . . .
C118 C 0.2075(2) 0.67986(19) 0.36627(16) 0.0617(9) Uani 1 1 d . . . . .
H118 H 0.217119 0.675737 0.408523 0.074 Uiso 1 1 calc R U . . .
C119 C 0.1419(2) 0.68570(18) 0.34830(16) 0.0585(9) Uani 1 1 d . . . . .
H119 H 0.106224 0.685599 0.378251 0.07 Uiso 1 1 calc R U . . .
C120 C 0.05522(19) 0.69324(16) 0.26593(15) 0.0519(8) Uani 1 1 d . . . . .
C121 C 0.04266(18) 0.70244(16) 0.20505(15) 0.0514(8) Uani 1 1 d . . . . .
C122 C 0.09779(19) 0.71396(18) 0.16428(16) 0.0566(8) Uani 1 1 d . . . . .
H122 H 0.088154 0.723411 0.123356 0.068 Uiso 1 1 calc R U . . .
C123 C 0.16463(19) 0.71176(17) 0.18270(15) 0.0534(8) Uani 1 1 d . . . . .
H123 H 0.201014 0.719701 0.154364 0.064 Uiso 1 1 calc R U . . .
C124 C 0.18118(18) 0.69778(16) 0.24357(14) 0.0512(8) Uani 1 1 d . . . . .
C125 C 0.12458(18) 0.69199(16) 0.28596(14) 0.0504(8) Uani 1 1 d . . . . .
C126 C 0.31186(18) 0.69808(18) 0.21981(15) 0.0548(8) Uani 1 1 d . . . . .
H12A H 0.353929 0.691014 0.243441 0.066 Uiso 1 1 calc R U . . .
H12B H 0.317094 0.746766 0.209908 0.066 Uiso 1 1 calc R U . . .
C127 C 0.3430(2) 0.6645(2) 0.40417(17) 0.0762(11) Uani 1 1 d . . . . .
H12C H 0.31505 0.623519 0.417363 0.091 Uiso 1 1 calc R U . . .
H12D H 0.331065 0.70663 0.430591 0.091 Uiso 1 1 calc R U . . .
C128 C -0.0448(2) 0.6814(2) 0.12383(17) 0.0701(10) Uani 1 1 d . . . . .
H12E H -0.017608 0.643775 0.105158 0.084 Uiso 1 1 calc R U . . .
H12F H -0.036623 0.721869 0.100117 0.084 Uiso 1 1 calc R U . . .
C129 C 0.4175(2) 0.6565(3) 0.4101(2) 0.0941(15) Uani 1 1 d . . . . .
H12G H 0.42724 0.610829 0.389588 0.141 Uiso 1 1 calc R U . . .
H12H H 0.430591 0.660251 0.454012 0.141 Uiso 1 1 calc R U . . .
H12I H 0.444439 0.693156 0.390468 0.141 Uiso 1 1 calc R U . . .
C130 C -0.1208(2) 0.6567(3) 0.12381(19) 0.0799(12) Uani 1 1 d . . . . .
H13A H -0.127145 0.612387 0.141502 0.12 Uiso 1 1 calc R U . . .
H13B H -0.139045 0.650152 0.08119 0.12 Uiso 1 1 calc R U . . .
H13C H -0.145816 0.691436 0.148724 0.12 Uiso 1 1 calc R U . . .
C201 C 0.50248(17) 0.74852(15) 0.16330(14) 0.0475(7) Uani 1 1 d . . . . .
C202 C 0.50738(18) 0.76055(16) 0.10228(15) 0.0512(8) Uani 1 1 d . . . . .
C203 C 0.50945(18) 0.70588(16) 0.05442(14) 0.0505(8) Uani 1 1 d . . . . .
H203 H 0.513184 0.715726 0.012676 0.061 Uiso 1 1 calc R U . . .
C204 C 0.50614(17) 0.63872(15) 0.06736(14) 0.0471(7) Uani 1 1 d . . . . .
H204 H 0.507896 0.602418 0.034252 0.056 Uiso 1 1 calc R U . . .
C205 C 0.49541(17) 0.55132(15) 0.14325(14) 0.0470(7) Uani 1 1 d . . . . .
C206 C 0.48642(18) 0.53913(16) 0.20396(14) 0.0507(8) Uani 1 1 d . . . . .
C207 C 0.48365(19) 0.59472(16) 0.25139(14) 0.0541(8) Uani 1 1 d . . . . .
H207 H 0.477513 0.58517 0.293031 0.065 Uiso 1 1 calc R U . . .
C208 C 0.48960(18) 0.66155(16) 0.23852(14) 0.0501(8) Uani 1 1 d . . . . .
H208 H 0.488161 0.69808 0.271465 0.06 Uiso 1 1 calc R U . . .
C209 C 0.49785(16) 0.67811(15) 0.17756(14) 0.0448(7) Uani 1 1 d . . . . .
C210 C 0.50019(16) 0.62157(15) 0.12860(14) 0.0439(7) Uani 1 1 d . . . . .
C211 C 0.49747(19) 0.80933(16) 0.21327(15) 0.0524(8) Uani 1 1 d . . . . .
H21A H 0.501714 0.85253 0.192905 0.063 Uiso 1 1 calc R U . . .
H21B H 0.45026 0.804704 0.230671 0.063 Uiso 1 1 calc R U . . .
C212 C 0.5067(2) 0.84310(18) 0.02772(17) 0.0645(10) Uani 1 1 d . . . . .
H21C H 0.465381 0.816002 0.007179 0.077 Uiso 1 1 calc R U . . .
H21D H 0.54847 0.829836 0.004762 0.077 Uiso 1 1 calc R U . . .
C213 C 0.5052(4) 0.4543(2) 0.2718(2) 0.1067(19) Uani 1 1 d . . . . .
H21E H 0.48103 0.477372 0.307417 0.128 Uiso 1 1 calc R U . . .
H21F H 0.555031 0.471291 0.275187 0.128 Uiso 1 1 calc R U . . .
C214 C 0.5007(3) 0.9198(2) 0.0285(2) 0.0799(12) Uani 1 1 d . . . . .
H21I H 0.459187 0.932319 0.051238 0.12 Uiso 1 1 calc R U . . .
H21L H 0.49714 0.931131 -0.01417 0.12 Uiso 1 1 calc R U . . .
H21M H 0.541928 0.946091 0.0488 0.12 Uiso 1 1 calc R U . . .
C215 C 0.4967(3) 0.3778(2) 0.27296(18) 0.0942(16) Uani 1 1 d . . . . .
H21N H 0.447295 0.361155 0.269363 0.141 Uiso 1 1 calc R U . . .
H21G H 0.515545 0.366472 0.312075 0.141 Uiso 1 1 calc R U . . .
H21H H 0.521675 0.355233 0.238224 0.141 Uiso 1 1 calc R U . . .
C216 C -0.01373(18) 0.62721(17) 0.34839(15) 0.0533(8) Uani 1 1 d . . . . .
C217 C -0.0191(2) 0.64015(18) 0.41180(16) 0.0581(9) Uani 1 1 d . . . . .
C218 C -0.0274(2) 0.58521(18) 0.44885(16) 0.0586(9) Uani 1 1 d . . . . .
H218 H -0.031313 0.595242 0.49248 0.07 Uiso 1 1 calc R U . . .
C219 C -0.02992(19) 0.51753(18) 0.42263(15) 0.0551(8) Uani 1 1 d . . . . .
H219 H -0.033763 0.48132 0.448653 0.066 Uiso 1 1 calc R U . . .
C220 C -0.03164(19) 0.42977(17) 0.32974(15) 0.0538(8) Uani 1 1 d . . . . .
C221 C -0.0337(2) 0.41744(17) 0.26592(15) 0.0577(9) Uani 1 1 d . . . . .
C222 C -0.0283(2) 0.47280(18) 0.22893(16) 0.0617(9) Uani 1 1 d . . . . .
H222 H -0.029944 0.462987 0.185053 0.074 Uiso 1 1 calc R U . . .
C223 C -0.0208(2) 0.54003(18) 0.25551(15) 0.0574(8) Uani 1 1 d . . . . .
H223 H -0.016297 0.576562 0.229848 0.069 Uiso 1 1 calc R U . . .
C224 C -0.01959(18) 0.55659(17) 0.32061(15) 0.0529(8) Uani 1 1 d . . . . .
C225 C -0.02696(18) 0.50021(17) 0.35815(15) 0.0529(8) Uani 1 1 d . . . . .
C226 C -0.00590(19) 0.68766(18) 0.30974(16) 0.0565(8) Uani 1 1 d . . . . .
H22A H -0.003288 0.731218 0.338585 0.068 Uiso 1 1 calc R U . . .
H22B H -0.048965 0.685978 0.284682 0.068 Uiso 1 1 calc R U . . .
C227 C -0.0308(2) 0.7261(2) 0.49832(16) 0.0653(9) Uani 1 1 d . . . . .
H22C H 0.004987 0.710595 0.524927 0.078 Uiso 1 1 calc R U . . .
H22D H -0.076404 0.702526 0.507967 0.078 Uiso 1 1 calc R U . . .
C228 C -0.0081(3) 0.3300(2) 0.1852(2) 0.1003(17) Uani 1 1 d . . . . .
H22E H 0.039753 0.353167 0.189021 0.12 Uiso 1 1 calc R U . . .
H22F H -0.030968 0.346113 0.149419 0.12 Uiso 1 1 calc R U . . .
C229 C -0.0321(2) 0.8035(2) 0.51050(17) 0.0709(11) Uani 1 1 d . . . . .
H22G H 0.011652 0.826426 0.497193 0.106 Uiso 1 1 calc R U . . .
H22H H -0.038055 0.816831 0.55493 0.106 Uiso 1 1 calc R U . . .
H22I H -0.070838 0.817744 0.487356 0.106 Uiso 1 1 calc R U . . .
C230 C -0.0052(3) 0.25581(19) 0.17393(18) 0.0758(12) Uani 1 1 d . . . . .
H23A H 0.031921 0.242151 0.199366 0.114 Uiso 1 1 calc R U . . .
H23B H 0.004035 0.242695 0.130026 0.114 Uiso 1 1 calc R U . . .
H23C H -0.04974 0.232081 0.184719 0.114 Uiso 1 1 calc R U . . .
C301 C 0.54528(19) 0.43597(16) 0.10609(13) 0.0486(8) Uani 1 1 d . . . . .
C302 C 0.61500(19) 0.45403(16) 0.11108(13) 0.0500(8) Uani 1 1 d . . . . .
C303 C 0.66221(19) 0.40466(17) 0.12058(15) 0.0539(8) Uani 1 1 d . . . . .
H303 H 0.710582 0.418614 0.124068 0.065 Uiso 1 1 calc R U . . .
C304 C 0.63815(19) 0.33694(16) 0.12472(14) 0.0511(8) Uani 1 1 d . . . . .
H304 H 0.670384 0.304268 0.130788 0.061 Uiso 1 1 calc R U . . .
C305 C 0.54129(18) 0.24393(15) 0.12525(14) 0.0489(8) Uani 1 1 d . . . . .
C306 C 0.47076(18) 0.22538(15) 0.11882(14) 0.0505(8) Uani 1 1 d . . . . .
C307 C 0.42379(19) 0.27515(16) 0.11203(14) 0.0512(8) Uani 1 1 d . . . . .
H307 H 0.375278 0.261746 0.109647 0.061 Uiso 1 1 calc R U . . .
C308 C 0.44846(18) 0.34297(16) 0.10888(14) 0.0489(8) Uani 1 1 d . . . . .
H308 H 0.416196 0.376295 0.105224 0.059 Uiso 1 1 calc R U . . .
C309 C 0.51901(18) 0.36496(15) 0.11083(13) 0.0464(7) Uani 1 1 d . . . . .
C310 C 0.56743(18) 0.31453(15) 0.12027(13) 0.0463(7) Uani 1 1 d . . . . .
C311 C 0.4977(2) 0.49052(15) 0.09250(14) 0.0532(8) Uani 1 1 d . . . . .
H31A H 0.450076 0.467508 0.085236 0.064 Uiso 1 1 calc R U . . .
H31B H 0.512908 0.509129 0.053697 0.064 Uiso 1 1 calc R U . . .
C312 C 0.6758(2) 0.55969(18) 0.15679(16) 0.0636(10) Uani 1 1 d . . . . .
H31C H 0.719991 0.539734 0.163778 0.076 Uiso 1 1 calc R U . . .
H31D H 0.646946 0.556204 0.194066 0.076 Uiso 1 1 calc R U . . .
C313 C 0.3780(2) 0.13249(17) 0.11230(18) 0.0604(9) Uani 1 1 d . . . . .
H31E H 0.359034 0.148697 0.074733 0.072 Uiso 1 1 calc R U . . .
H31F H 0.351896 0.15111 0.148632 0.072 Uiso 1 1 calc R U . . .
C314 C 0.6900(2) 0.63357(17) 0.14622(18) 0.0613(9) Uani 1 1 d . . . . .
H31G H 0.719927 0.636852 0.110187 0.092 Uiso 1 1 calc R U . . .
H31H H 0.713221 0.659987 0.182885 0.092 Uiso 1 1 calc R U . . .
H31I H 0.646098 0.652809 0.13857 0.092 Uiso 1 1 calc R U . . .
C315 C 0.3719(2) 0.05345(18) 0.1062(2) 0.0750(11) Uani 1 1 d . . . . .
H31J H 0.400045 0.03581 0.071487 0.112 Uiso 1 1 calc R U . . .
H31K H 0.323252 0.035417 0.098677 0.112 Uiso 1 1 calc R U . . .
H31L H 0.38853 0.03812 0.144579 0.112 Uiso 1 1 calc R U . . .
C316 C 0.00714(19) 0.31133(17) 0.35044(14) 0.0538(8) Uani 1 1 d . . . . .
C317 C 0.0777(2) 0.32704(18) 0.35382(15) 0.0576(9) Uani 1 1 d . . . . .
C318 C 0.1236(2) 0.2756(2) 0.33778(16) 0.0629(9) Uani 1 1 d . . . . .
H318 H 0.172287 0.287726 0.3404 0.075 Uiso 1 1 calc R U . . .
C319 C 0.0983(2) 0.20859(18) 0.31857(15) 0.0575(9) Uani 1 1 d . . . . .
H319 H 0.129794 0.174845 0.306982 0.069 Uiso 1 1 calc R U . . .
C320 C -0.00040(19) 0.11816(17) 0.29714(14) 0.0528(8) Uani 1 1 d . . . . .
C321 C -0.07131(19) 0.09995(16) 0.30130(15) 0.0519(8) Uani 1 1 d . . . . .
C322 C -0.11635(19) 0.15071(17) 0.32124(15) 0.0548(8) Uani 1 1 d . . . . .
H322 H -0.164608 0.137624 0.324729 0.066 Uiso 1 1 calc R U . . .
C323 C -0.09083(18) 0.21875(16) 0.33558(14) 0.0497(8) Uani 1 1 d . . . . .
H323 H -0.122454 0.252421 0.347032 0.06 Uiso 1 1 calc R U . . .
C324 C -0.02000(19) 0.24074(17) 0.33406(14) 0.0522(8) Uani 1 1 d . . . . .
C325 C 0.02658(18) 0.18844(17) 0.31555(14) 0.0517(8) Uani 1 1 d . . . . .
C326 C -0.0401(2) 0.36878(17) 0.36785(15) 0.0580(9) Uani 1 1 d . . . . .
H32A H -0.088842 0.348116 0.363831 0.07 Uiso 1 1 calc R U . . .
H32B H -0.031408 0.386784 0.411983 0.07 Uiso 1 1 calc R U . . .
C327 C 0.1510(3) 0.4280(2) 0.3375(2) 0.0837(13) Uani 1 1 d . . . . .
H32C H 0.130081 0.426423 0.295637 0.1 Uiso 1 1 calc R U . . .
H32D H 0.193792 0.403777 0.333551 0.1 Uiso 1 1 calc R U . . .
C328 C -0.1674(2) 0.0086(2) 0.2871(2) 0.0733(11) Uani 1 1 d . . . . .
H32E H -0.187181 0.03223 0.324918 0.088 Uiso 1 1 calc R U . . .
H32F H -0.173386 -0.042113 0.289706 0.088 Uiso 1 1 calc R U . . .
C329 C 0.1683(2) 0.5012(2) 0.3639(2) 0.0811(12) Uani 1 1 d . . . . .
H32G H 0.125404 0.523847 0.371303 0.122 Uiso 1 1 calc R U . . .
H32H H 0.197106 0.525666 0.334737 0.122 Uiso 1 1 calc R U . . .
H32I H 0.193769 0.502606 0.40311 0.122 Uiso 1 1 calc R U . . .
C330 C -0.2072(3) 0.0242(2) 0.2310(2) 0.0853(13) Uani 1 1 d . . . . .
H33A H -0.203788 0.074623 0.229515 0.128 Uiso 1 1 calc R U . . .
H33B H -0.256035 0.00651 0.233983 0.128 Uiso 1 1 calc R U . . .
H33C H -0.187468 0.001511 0.193328 0.128 Uiso 1 1 calc R U . . .
C401 C 0.63041(18) 0.20067(16) 0.19779(15) 0.0513(8) Uani 1 1 d . . . . .
C402 C 0.70200(19) 0.20560(16) 0.19760(15) 0.0524(8) Uani 1 1 d . . . . .
C403 C 0.7409(2) 0.21310(17) 0.25358(16) 0.0573(8) Uani 1 1 d . . . . .
H403 H 0.790158 0.215099 0.252622 0.069 Uiso 1 1 calc R U . . .
C404 C 0.70784(19) 0.21742(17) 0.30857(16) 0.0574(9) Uani 1 1 d . . . . .
H404 H 0.734818 0.222257 0.345685 0.069 Uiso 1 1 calc R U . . .
C405 C 0.6003(2) 0.22179(18) 0.37071(16) 0.0587(9) Uani 1 1 d . . . . .
C406 C 0.5293(2) 0.21600(19) 0.37081(17) 0.0617(9) Uani 1 1 d . . . . .
C407 C 0.4904(2) 0.2020(2) 0.31535(18) 0.0654(10) Uani 1 1 d . . . . .
H407 H 0.441094 0.196999 0.31655 0.079 Uiso 1 1 calc R U . . .
C408 C 0.5233(2) 0.19570(18) 0.25965(17) 0.0598(9) Uani 1 1 d . . . . .
H408 H 0.49621 0.18544 0.22262 0.072 Uiso 1 1 calc R U . . .
C409 C 0.59580(19) 0.20389(16) 0.25559(16) 0.0535(8) Uani 1 1 d . . . . .
C410 C 0.63518(19) 0.21503(17) 0.31293(16) 0.0541(8) Uani 1 1 d . . . . .
C411 C 0.59056(19) 0.18951(16) 0.13616(15) 0.0537(8) Uani 1 1 d . . . . .
H41A H 0.62469 0.187772 0.102283 0.064 Uiso 1 1 calc R U . . .
H41B H 0.563322 0.143455 0.133068 0.064 Uiso 1 1 calc R U . . .
C412 C 0.8077(2) 0.2159(2) 0.13866(17) 0.0641(9) Uani 1 1 d . . . . .
H41C H 0.830287 0.179021 0.156705 0.077 Uiso 1 1 calc R U . . .
H41D H 0.823178 0.261322 0.162463 0.077 Uiso 1 1 calc R U . . .
C413 C 0.4321(3) 0.1939(4) 0.4401(3) 0.1149(19) Uani 1 1 d . . . . .
H41E H 0.397248 0.203291 0.409439 0.138 Uiso 1 1 calc R U . . .
H41F H 0.416908 0.212672 0.481716 0.138 Uiso 1 1 calc R U . . .
C414 C 0.8262(3) 0.2164(3) 0.0718(2) 0.0908(14) Uani 1 1 d . . . . .
H41G H 0.807826 0.17232 0.048305 0.136 Uiso 1 1 calc R U . . .
H41H H 0.876838 0.222135 0.068031 0.136 Uiso 1 1 calc R U . . .
H41I H 0.806128 0.255076 0.055302 0.136 Uiso 1 1 calc R U . . .
C415 C 0.4345(5) 0.1200(4) 0.4381(3) 0.170(4) Uani 1 1 d . . . . .
H41J H 0.440284 0.099837 0.395167 0.256 Uiso 1 1 calc R U . . .
H41K H 0.391227 0.099248 0.454314 0.256 Uiso 1 1 calc R U . . .
H41L H 0.473773 0.110591 0.463439 0.256 Uiso 1 1 calc R U . . .
C416 C 0.08864(19) 0.07121(17) 0.21738(15) 0.0555(8) Uani 1 1 d . . . . .
C417 C 0.1605(2) 0.06900(19) 0.21934(15) 0.0578(9) Uani 1 1 d . . . . .
C418 C 0.2000(2) 0.07382(19) 0.16610(16) 0.0620(9) Uani 1 1 d . . . . .
H418 H 0.24839 0.069189 0.167754 0.074 Uiso 1 1 calc R U . . .
C419 C 0.16993(19) 0.08512(18) 0.11159(16) 0.0573(8) Uani 1 1 d . . . . .
H419 H 0.198142 0.089481 0.076283 0.069 Uiso 1 1 calc R U . . .
C420 C 0.0665(2) 0.10394(17) 0.05008(15) 0.0547(8) Uani 1 1 d . . . . .
C421 C -0.0044(2) 0.10455(18) 0.04823(15) 0.0574(9) Uani 1 1 d . . . . .
C422 C -0.0458(2) 0.08706(18) 0.09843(16) 0.0596(9) Uani 1 1 d . . . . .
H422 H -0.094943 0.083938 0.094649 0.071 Uiso 1 1 calc R U . . .
C423 C -0.0158(2) 0.07461(17) 0.15224(16) 0.0579(9) Uani 1 1 d . . . . .
H423 H -0.044571 0.062218 0.185364 0.069 Uiso 1 1 calc R U . . .
C424 C 0.05696(19) 0.07968(17) 0.15998(16) 0.0547(8) Uani 1 1 d . . . . .
C425 C 0.09828(19) 0.09042(17) 0.10661(15) 0.0557(8) Uani 1 1 d . . . . .
C426 C 0.04668(19) 0.06203(18) 0.27527(16) 0.0573(8) Uani 1 1 d . . . . .
H42A H 0.079529 0.058364 0.309495 0.069 Uiso 1 1 calc R U . . .
H42B H 0.017594 0.017062 0.267947 0.069 Uiso 1 1 calc R U . . .
C428 C -0.0778(3) 0.0768(2) -0.0398(2) 0.0808(13) Uani 1 1 d . . . . .
H42E H -0.113844 0.054285 -0.014498 0.097 Uiso 1 1 calc R U . . .
H42F H -0.048891 0.040488 -0.058263 0.097 Uiso 1 1 calc R U . . .
C427 C 0.2631(3) 0.0619(3) 0.2812(2) 0.0977(16) Uani 0.5 1 d . . P A 1
H42C H 0.275146 0.037383 0.316621 0.117 Uiso 0.5 1 calc R U P A 1
H42D H 0.28167 0.037368 0.243198 0.117 Uiso 0.5 1 calc R U P A 1
C429 C 0.2945(5) 0.1309(5) 0.2901(5) 0.091(3) Uiso 0.5 1 d . . P A 1
H42G H 0.283618 0.155053 0.254698 0.136 Uiso 0.5 1 calc R U P A 1
H42H H 0.344969 0.130296 0.293868 0.136 Uiso 0.5 1 calc R U P A 1
H42I H 0.276927 0.155132 0.328103 0.136 Uiso 0.5 1 calc R U P A 1
C727 C 0.2631(3) 0.0619(3) 0.2812(2) 0.0977(16) Uani 0.5 1 d . . P A 2
H42L H 0.284743 0.104578 0.265456 0.117 Uiso 0.5 1 calc R U P A 2
H42M H 0.280006 0.021089 0.256224 0.117 Uiso 0.5 1 calc R U P A 2
C729 C 0.2825(7) 0.0621(7) 0.3471(6) 0.128(4) Uiso 0.5 1 d . . P A 2
H72A H 0.259303 0.09798 0.372423 0.192 Uiso 0.5 1 calc R U P A 2
H72B H 0.332877 0.071994 0.352236 0.192 Uiso 0.5 1 calc R U P A 2
H72C H 0.26804 0.016421 0.360322 0.192 Uiso 0.5 1 calc R U P A 2
C430 C -0.1116(2) 0.1080(2) -0.08997(17) 0.0707(10) Uani 1 1 d . . . . .
H43A H -0.14381 0.140447 -0.071822 0.106 Uiso 1 1 calc R U . . .
H43B H -0.137131 0.070997 -0.117961 0.106 Uiso 1 1 calc R U . . .
H43C H -0.076056 0.133003 -0.113223 0.106 Uiso 1 1 calc R U . . .
C501 C 0.69743(19) 0.2919(2) 0.44350(15) 0.0598(9) Uani 1 1 d . . . . .
C502 C 0.7640(2) 0.2784(2) 0.45988(15) 0.0595(9) Uani 1 1 d . . . . .
C503 C 0.8170(2) 0.3324(2) 0.47203(15) 0.0631(9) Uani 1 1 d . . . . .
H503 H 0.862241 0.322134 0.482815 0.076 Uiso 1 1 calc R U . . .
C504 C 0.8045(2) 0.3993(2) 0.46857(15) 0.0626(9) Uani 1 1 d . . . . .
H504 H 0.841698 0.434831 0.476062 0.075 Uiso 1 1 calc R U . . .
C505 C 0.7235(2) 0.4890(2) 0.45297(17) 0.0665(10) Uani 1 1 d . . . . .
C506 C 0.6562(2) 0.5018(2) 0.44233(19) 0.0714(11) Uani 1 1 d . . . . .
C507 C 0.6030(2) 0.4485(2) 0.4306(2) 0.0732(11) Uani 1 1 d . . . . .
H507 H 0.55718 0.459345 0.42292 0.088 Uiso 1 1 calc R U . . .
C508 C 0.6162(2) 0.3805(2) 0.43013(18) 0.0687(10) Uani 1 1 d . . . . .
H508 H 0.579316 0.344736 0.421816 0.082 Uiso 1 1 calc R U . . .
C509 C 0.6837(2) 0.3627(2) 0.44178(16) 0.0612(9) Uani 1 1 d . . . . .
C510 C 0.7379(2) 0.4181(2) 0.45417(15) 0.0625(9) Uani 1 1 d . . . . .
C511 C 0.6406(2) 0.2321(2) 0.43203(16) 0.0626(9) Uani 1 1 d . . . . .
H51A H 0.606566 0.23795 0.465728 0.075 Uiso 1 1 calc R U . . .
H51B H 0.661899 0.188476 0.436271 0.075 Uiso 1 1 calc R U . . .
C512 C 0.8387(2) 0.1942(2) 0.48850(18) 0.0699(10) Uani 1 1 d . . . . .
H51C H 0.847326 0.220246 0.530151 0.084 Uiso 1 1 calc R U . . .
H51D H 0.877641 0.207222 0.461364 0.084 Uiso 1 1 calc R U . . .
C513 C 0.6105(3) 0.5915(2) 0.3930(2) 0.0865(13) Uani 1 1 d . . . . .
H51E H 0.564998 0.56442 0.383767 0.104 Uiso 1 1 calc R U . . .
H51F H 0.64103 0.582413 0.357033 0.104 Uiso 1 1 calc R U . . .
C514 C 0.8323(3) 0.1170(2) 0.4924(2) 0.0834(12) Uani 1 1 d . . . . .
H51G H 0.79449 0.105114 0.520355 0.125 Uiso 1 1 calc R U . . .
H51H H 0.875945 0.103682 0.508429 0.125 Uiso 1 1 calc R U . . .
H51I H 0.822351 0.091974 0.451104 0.125 Uiso 1 1 calc R U . . .
C515 C 0.6015(3) 0.6673(2) 0.4046(3) 0.1046(18) Uani 1 1 d . . . . .
H51J H 0.57013 0.675537 0.439509 0.157 Uiso 1 1 calc R U . . .
H51K H 0.581691 0.682583 0.367521 0.157 Uiso 1 1 calc R U . . .
H51L H 0.646661 0.693526 0.414533 0.157 Uiso 1 1 calc R U . . .
C516 C 0.17128(19) 0.16517(18) -0.00752(14) 0.0542(8) Uani 1 1 d . . . . .
C517 C 0.2344(2) 0.14339(18) -0.02737(15) 0.0571(9) Uani 1 1 d . . . . .
C518 C 0.2933(2) 0.19169(19) -0.02884(15) 0.0583(9) Uani 1 1 d . . . . .
H518 H 0.336 0.176148 -0.043648 0.07 Uiso 1 1 calc R U . . .
C519 C 0.28965(19) 0.26031(18) -0.00927(14) 0.0530(8) Uani 1 1 d . . . . .
H519 H 0.330463 0.291572 -0.009327 0.064 Uiso 1 1 calc R U . . .
C520 C 0.22213(18) 0.35829(17) 0.03201(13) 0.0503(8) Uani 1 1 d . . . . .
C521 C 0.15763(19) 0.37962(17) 0.04573(15) 0.0529(8) Uani 1 1 d . . . . .
C522 C 0.0972(2) 0.33207(18) 0.04176(15) 0.0583(9) Uani 1 1 d . . . . .
H522 H 0.053219 0.348513 0.050693 0.07 Uiso 1 1 calc R U . . .
C523 C 0.10191(19) 0.26307(18) 0.02525(14) 0.0540(8) Uani 1 1 d . . . . .
H523 H 0.06113 0.231604 0.023989 0.065 Uiso 1 1 calc R U . . .
C524 C 0.16648(18) 0.23712(17) 0.00985(14) 0.0508(8) Uani 1 1 d . . . . .
C525 C 0.22703(18) 0.28640(17) 0.01110(13) 0.0511(8) Uani 1 1 d . . . . .
C526 C 0.1077(2) 0.11241(19) -0.00871(15) 0.0596(9) Uani 1 1 d . . . . .
H52A H 0.122998 0.066273 -0.023854 0.072 Uiso 1 1 calc R U . . .
H52B H 0.075091 0.123966 -0.040281 0.072 Uiso 1 1 calc R U . . .
C527 C 0.3005(2) 0.0480(2) -0.0650(2) 0.0745(11) Uani 1 1 d . . . . .
H52C H 0.337269 0.063096 -0.033186 0.089 Uiso 1 1 calc R U . . .
H52D H 0.314979 0.066495 -0.103989 0.089 Uiso 1 1 calc R U . . .
C528 C 0.1183(3) 0.4680(2) 0.1182(2) 0.0805(12) Uani 1 1 d . . . . .
H52E H 0.142375 0.449065 0.15186 0.097 Uiso 1 1 calc R U . . .
H52F H 0.069525 0.447145 0.116094 0.097 Uiso 1 1 calc R U . . .
C529 C 0.2893(3) -0.0301(2) -0.0750(2) 0.0888(13) Uani 1 1 d . . . . .
H52G H 0.276252 -0.047837 -0.035838 0.133 Uiso 1 1 calc R U . . .
H52H H 0.332166 -0.048919 -0.089988 0.133 Uiso 1 1 calc R U . . .
H52I H 0.252013 -0.044367 -0.105805 0.133 Uiso 1 1 calc R U . . .
C530 C 0.1200(2) 0.5448(2) 0.1320(2) 0.0812(12) Uani 1 1 d . . . . .
H53A H 0.168104 0.565547 0.131465 0.122 Uiso 1 1 calc R U . . .
H53B H 0.10038 0.556503 0.172953 0.122 Uiso 1 1 calc R U . . .
H53C H 0.092599 0.56296 0.100548 0.122 Uiso 1 1 calc R U . . .
C601 C 0.7869(2) 0.6008(2) 0.41900(17) 0.0670(10) Uani 1 1 d . . . . .
C602 C 0.7967(2) 0.5762(2) 0.35723(18) 0.0648(10) Uani 1 1 d . . . . .
C603 C 0.8057(2) 0.6217(2) 0.31144(17) 0.0645(9) Uani 1 1 d . . . . .
H603 H 0.814184 0.604062 0.269792 0.077 Uiso 1 1 calc R U . . .
C604 C 0.80231(19) 0.6913(2) 0.32711(17) 0.0618(9) Uani 1 1 d . . . . .
H604 H 0.807677 0.721485 0.29565 0.074 Uiso 1 1 calc R U . . .
C605 C 0.7857(2) 0.7926(2) 0.40462(17) 0.0627(9) Uani 1 1 d . . . . .
C606 C 0.7770(2) 0.8173(2) 0.46655(18) 0.0711(11) Uani 1 1 d . . . . .
C607 C 0.7730(2) 0.7728(2) 0.51194(19) 0.0797(12) Uani 1 1 d . . . . .
H607 H 0.767375 0.79123 0.553885 0.096 Uiso 1 1 calc R U . . .
C608 C 0.7769(2) 0.7032(2) 0.49779(17) 0.0719(11) Uani 1 1 d . . . . .
H608 H 0.774109 0.674017 0.530063 0.086 Uiso 1 1 calc R U . . .
C609 C 0.7851(2) 0.6730(2) 0.43524(17) 0.0638(9) Uani 1 1 d . . . . .
C610 C 0.79100(19) 0.7202(2) 0.38879(16) 0.0599(9) Uani 1 1 d . . . . .
C611 C 0.7801(2) 0.5488(2) 0.46624(19) 0.0748(11) Uani 1 1 d . . . . .
H61A H 0.771369 0.574206 0.507213 0.09 Uiso 1 1 calc R U . . .
H61B H 0.825141 0.528895 0.469231 0.09 Uiso 1 1 calc R U . . .
C612 C 0.7848(3) 0.4744(2) 0.2816(2) 0.0784(12) Uani 1 1 d . . . . .
H61C H 0.824452 0.48564 0.254705 0.094 Uiso 1 1 calc R U . . .
H61D H 0.743225 0.492762 0.265333 0.094 Uiso 1 1 calc R U . . .
C613 C 0.7712(6) 0.9218(6) 0.5441(5) 0.106(3) Uiso 0.5 1 d . . P B 1
H61E H 0.747937 0.965181 0.545529 0.128 Uiso 0.5 1 calc R U P B 1
H61F H 0.745385 0.891028 0.571185 0.128 Uiso 0.5 1 calc R U P B 1
C615 C 0.8369(6) 0.9374(6) 0.5663(5) 0.102(3) Uiso 0.5 1 d . . P B 1
H61G H 0.859015 0.894337 0.568078 0.153 Uiso 0.5 1 calc R U P B 1
H61H H 0.835938 0.96274 0.607933 0.153 Uiso 0.5 1 calc R U P B 1
H61I H 0.863212 0.966509 0.538827 0.153 Uiso 0.5 1 calc R U P B 1
C631 C 0.8317(5) 0.9311(5) 0.5095(4) 0.082(2) Uiso 0.5 1 d . . P B 2
H63A H 0.816422 0.975186 0.530108 0.098 Uiso 0.5 1 calc R U P B 2
H63B H 0.850243 0.906256 0.542268 0.098 Uiso 0.5 1 calc R U P B 2
C632 C 0.8879(6) 0.9486(6) 0.4697(5) 0.109(3) Uiso 0.5 1 d . . P B 2
H63C H 0.920751 0.984483 0.49204 0.164 Uiso 0.5 1 calc R U P B 2
H63D H 0.869802 0.966367 0.433056 0.164 Uiso 0.5 1 calc R U P B 2
H63E H 0.91169 0.907056 0.456806 0.164 Uiso 0.5 1 calc R U P B 2
C614 C 0.7722(3) 0.3976(2) 0.2819(2) 0.0875(13) Uani 1 1 d . . . . .
H61J H 0.813831 0.379822 0.29745 0.131 Uiso 1 1 calc R U . . .
H61K H 0.76156 0.375573 0.239629 0.131 Uiso 1 1 calc R U . . .
H61L H 0.733007 0.387009 0.30876 0.131 Uiso 1 1 calc R U . . .
C616 C 0.29416(17) 0.45894(17) 0.09727(14) 0.0510(8) Uani 1 1 d . . . . .
C617 C 0.29218(18) 0.43073(17) 0.15269(14) 0.0521(8) Uani 1 1 d . . . . .
C618 C 0.29963(19) 0.47308(18) 0.20997(14) 0.0566(8) Uani 1 1 d . . . . .
H618 H 0.300058 0.452258 0.247424 0.068 Uiso 1 1 calc R U . . .
C619 C 0.30624(18) 0.54384(18) 0.21188(15) 0.0540(8) Uani 1 1 d . . . . .
H619 H 0.310263 0.571694 0.250888 0.065 Uiso 1 1 calc R U . . .
C620 C 0.31101(17) 0.65036(17) 0.15874(15) 0.0510(8) Uani 1 1 d . . . . .
C621 C 0.31741(18) 0.67922(18) 0.10360(15) 0.0533(8) Uani 1 1 d . . . . .
C622 C 0.31881(19) 0.63660(19) 0.04661(16) 0.0579(9) Uani 1 1 d . . . . .
H622 H 0.324501 0.657506 0.009309 0.069 Uiso 1 1 calc R U . . .
C623 C 0.31216(18) 0.56614(18) 0.04418(15) 0.0542(8) Uani 1 1 d . . . . .
H623 H 0.312816 0.538585 0.005125 0.065 Uiso 1 1 calc R U . . .
C624 C 0.30424(17) 0.53278(17) 0.09903(14) 0.0494(7) Uani 1 1 d . . . . .
C625 C 0.30723(17) 0.57671(17) 0.15689(14) 0.0489(7) Uani 1 1 d . . . . .
C626 C 0.28542(19) 0.41154(18) 0.03681(14) 0.0546(8) Uani 1 1 d . . . . .
H62A H 0.327437 0.386302 0.030439 0.065 Uiso 1 1 calc R U . . .
H62B H 0.282858 0.440825 0.002636 0.065 Uiso 1 1 calc R U . . .
C627 C 0.2433(3) 0.3294(2) 0.1953(2) 0.0876(14) Uani 1 1 d . . . . .
H62C H 0.201121 0.35432 0.201913 0.105 Uiso 1 1 calc R U . . .
H62D H 0.26972 0.33523 0.234936 0.105 Uiso 1 1 calc R U . . .
C628 C 0.3192(3) 0.7822(2) 0.0529(2) 0.0863(13) Uani 1 1 d . . . . .
H62E H 0.276061 0.764922 0.029207 0.104 Uiso 1 1 calc R U . . .
H62F H 0.359472 0.772074 0.026529 0.104 Uiso 1 1 calc R U . . .
C629 C 0.2231(3) 0.2562(2) 0.1776(2) 0.0901(14) Uani 1 1 d . . . . .
H62G H 0.187612 0.250768 0.144678 0.135 Uiso 1 1 calc R U . . .
H62H H 0.204188 0.235086 0.213625 0.135 Uiso 1 1 calc R U . . .
H62I H 0.263683 0.232991 0.162612 0.135 Uiso 1 1 calc R U . . .
C630 C 0.3206(3) 0.8596(2) 0.0731(3) 0.1107(18) Uani 1 1 d . . . . .
H63F H 0.277202 0.869475 0.09396 0.166 Uiso 1 1 calc R U . . .
H63G H 0.325641 0.88493 0.036625 0.166 Uiso 1 1 calc R U . . .
H63H H 0.359862 0.87447 0.101633 0.166 Uiso 1 1 calc R U . . .
O101 O 0.83786(13) 0.83190(12) 0.23539(11) 0.0614(6) Uani 1 1 d . . . . .
O102 O 0.45337(14) 0.82949(13) 0.33364(11) 0.0641(6) Uani 1 1 d . . . . .
O103 O 0.32871(13) 0.67052(14) 0.33995(10) 0.0662(7) Uani 1 1 d . . . . .
O104 O -0.02581(13) 0.70049(13) 0.18739(11) 0.0616(6) Uani 1 1 d . . . . .
O201 O 0.47715(14) 0.47082(11) 0.21590(10) 0.0610(6) Uani 1 1 d . . . . .
O210 O 0.51170(15) 0.82935(11) 0.09029(11) 0.0643(7) Uani 1 1 d . . . . .
O203 O -0.01562(16) 0.70886(13) 0.43599(11) 0.0738(7) Uani 1 1 d . . . . .
O204 O -0.04481(15) 0.34948(12) 0.23974(10) 0.0648(7) Uani 1 1 d . . . . .
O301 O 0.63997(13) 0.52155(11) 0.10355(10) 0.0558(6) Uani 1 1 d . . . . .
O302 O 0.44938(13) 0.15538(11) 0.11976(11) 0.0598(6) Uani 1 1 d . . . . .
O303 O 0.10328(14) 0.39382(13) 0.37663(11) 0.0682(7) Uani 1 1 d . . . . .
O304 O -0.09412(13) 0.03095(11) 0.28520(11) 0.0601(6) Uani 1 1 d . . . . .
O401 O 0.73381(13) 0.20269(12) 0.14079(11) 0.0597(6) Uani 1 1 d . . . . .
O402 O 0.49609(15) 0.22823(16) 0.42762(13) 0.0786(8) Uani 1 1 d . . . . .
O403 O 0.18926(14) 0.05914(16) 0.27551(11) 0.0744(7) Uani 1 1 d . . . . .
O404 O -0.03666(14) 0.12676(14) -0.00217(12) 0.0720(7) Uani 1 1 d . . . . .
O501 O 0.77375(14) 0.20957(14) 0.46299(12) 0.0698(7) Uani 1 1 d . . . . .
O502 O 0.64119(16) 0.57106(14) 0.44772(15) 0.0851(9) Uani 1 1 d . . . . .
O503 O 0.23651(15) 0.07313(13) -0.04484(12) 0.0697(7) Uani 1 1 d . . . . .
O504 O 0.15130(13) 0.44978(12) 0.06058(11) 0.0592(6) Uani 1 1 d . . . . .
O601 O 0.79961(15) 0.50559(14) 0.34420(12) 0.0752(7) Uani 1 1 d . . . . .
O602 O 0.76877(18) 0.88787(15) 0.48159(13) 0.0890(9) Uani 1 1 d . . . . .
O603 O 0.28448(14) 0.35921(12) 0.14976(10) 0.0607(6) Uani 1 1 d . . . . .
O604 O 0.32211(14) 0.75045(12) 0.10746(11) 0.0663(7) Uani 1 1 d . . . . .



#----------------------------------------------------------------------------#
#                   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
C101 C102 1.383(5) . ?
C101 C109 1.419(5) . ?
C101 C111 1.519(5) . ?
C102 O101 1.377(4) . ?
C102 C103 1.413(5) . ?
C103 C104 1.347(5) . ?
C103 H103 0.95 . ?
C104 C110 1.425(5) . ?
C104 H104 0.95 . ?
C105 C106 1.395(5) . ?
C105 C110 1.412(5) . ?
C105 C211 1.518(5) . ?
C106 O102 1.366(4) . ?
C106 C107 1.410(5) . ?
C107 C108 1.350(5) . ?
C107 H107 0.95 . ?
C108 C109 1.417(5) . ?
C108 H108 0.95 . ?
C109 C110 1.440(5) . ?
C111 C605 1.513(5) . ?
C111 H11A 0.99 . ?
C111 H11B 0.99 . ?
C112 O101 1.440(4) . ?
C112 C114 1.509(6) . ?
C112 H11C 0.99 . ?
C112 H11D 0.99 . ?
C113 O102 1.429(5) . ?
C113 C115 1.498(6) . ?
C113 H11E 0.99 . ?
C113 H11F 0.99 . ?
C114 H11G 0.98 . ?
C114 H11H 0.98 . ?
C114 H11I 0.98 . ?
C115 H11J 0.98 . ?
C115 H11K 0.98 . ?
C115 H11L 0.98 . ?
C116 C117 1.391(4) . ?
C116 C124 1.420(5) . ?
C116 C126 1.518(5) . ?
C117 O103 1.366(4) . ?
C117 C118 1.412(5) . ?
C118 C119 1.346(5) . ?
C118 H118 0.95 . ?
C119 C125 1.416(4) . ?
C119 H119 0.95 . ?
C120 C121 1.379(4) . ?
C120 C125 1.413(5) . ?
C120 C226 1.524(5) . ?
C121 O104 1.374(4) . ?
C121 C122 1.407(5) . ?
C122 C123 1.359(5) . ?
C122 H122 0.95 . ?
C123 C124 1.422(4) . ?
C123 H123 0.95 . ?
C124 C125 1.438(5) . ?
C126 C620 1.527(5) . ?
C126 H12A 0.99 . ?
C126 H12B 0.99 . ?
C127 O103 1.442(4) . ?
C127 C129 1.472(6) . ?
C127 H12C 0.99 . ?
C127 H12D 0.99 . ?
C128 O104 1.426(4) . ?
C128 C130 1.503(6) . ?
C128 H12E 0.99 . ?
C128 H12F 0.99 . ?
C129 H12G 0.98 . ?
C129 H12H 0.98 . ?
C129 H12I 0.98 . ?
C130 H13A 0.98 . ?
C130 H13B 0.98 . ?
C130 H13C 0.98 . ?
C201 C202 1.375(4) . ?
C201 C209 1.432(4) . ?
C201 C211 1.519(4) . ?
C202 O210 1.386(4) . ?
C202 C203 1.401(4) . ?
C203 C204 1.362(4) . ?
C203 H203 0.95 . ?
C204 C210 1.411(4) . ?
C204 H204 0.95 . ?
C205 C206 1.376(4) . ?
C205 C210 1.431(4) . ?
C205 C311 1.523(4) . ?
C206 O201 1.377(4) . ?
C206 C207 1.408(4) . ?
C207 C208 1.354(4) . ?
C207 H207 0.95 . ?
C208 C209 1.405(4) . ?
C208 H208 0.95 . ?
C209 C210 1.441(4) . ?
C211 H21A 0.99 . ?
C211 H21B 0.99 . ?
C212 O210 1.420(4) . ?
C212 C214 1.504(5) . ?
C212 H21C 0.99 . ?
C212 H21D 0.99 . ?
C213 O201 1.411(5) . ?
C213 C215 1.482(5) . ?
C213 H21E 0.99 . ?
C213 H21F 0.99 . ?
C214 H21I 0.98 . ?
C214 H21L 0.98 . ?
C214 H21M 0.98 . ?
C215 H21N 0.98 . ?
C215 H21G 0.98 . ?
C215 H21H 0.98 . ?
C216 C217 1.377(5) . ?
C216 C224 1.427(5) . ?
C216 C226 1.517(5) . ?
C217 O203 1.372(4) . ?
C217 C218 1.407(5) . ?
C218 C219 1.367(5) . ?
C218 H218 0.95 . ?
C219 C225 1.405(5) . ?
C219 H219 0.95 . ?
C220 C221 1.379(5) . ?
C220 C225 1.429(5) . ?
C220 C326 1.519(5) . ?
C221 O204 1.373(4) . ?
C221 C222 1.412(5) . ?
C222 C223 1.360(5) . ?
C222 H222 0.95 . ?
C223 C224 1.413(5) . ?
C223 H223 0.95 . ?
C224 C225 1.436(5) . ?
C226 H22A 0.99 . ?
C226 H22B 0.99 . ?
C227 O203 1.396(4) . ?
C227 C229 1.499(5) . ?
C227 H22C 0.99 . ?
C227 H22D 0.99 . ?
C228 O204 1.415(5) . ?
C228 C230 1.439(6) . ?
C228 H22E 0.99 . ?
C228 H22F 0.99 . ?
C229 H22G 0.98 . ?
C229 H22H 0.98 . ?
C229 H22I 0.98 . ?
C230 H23A 0.98 . ?
C230 H23B 0.98 . ?
C230 H23C 0.98 . ?
C301 C302 1.362(5) . ?
C301 C309 1.440(4) . ?
C301 C311 1.520(4) . ?
C302 O301 1.383(4) . ?
C302 C303 1.416(5) . ?
C303 C304 1.367(5) . ?
C303 H303 0.95 . ?
C304 C310 1.396(5) . ?
C304 H304 0.95 . ?
C305 C306 1.381(5) . ?
C305 C310 1.433(4) . ?
C305 C411 1.526(4) . ?
C306 O302 1.386(4) . ?
C306 C307 1.407(5) . ?
C307 C308 1.368(4) . ?
C307 H307 0.95 . ?
C308 C309 1.391(5) . ?
C308 H308 0.95 . ?
C309 C310 1.448(4) . ?
C311 H31A 0.99 . ?
C311 H31B 0.99 . ?
C312 O301 1.438(4) . ?
C312 C314 1.480(5) . ?
C312 H31C 0.99 . ?
C312 H31D 0.99 . ?
C313 O302 1.413(4) . ?
C313 C315 1.519(5) . ?
C313 H31E 0.99 . ?
C313 H31F 0.99 . ?
C314 H31G 0.98 . ?
C314 H31H 0.98 . ?
C314 H31I 0.98 . ?
C315 H31J 0.98 . ?
C315 H31K 0.98 . ?
C315 H31L 0.98 . ?
C316 C317 1.370(5) . ?
C316 C324 1.426(5) . ?
C316 C326 1.522(5) . ?
C317 O303 1.379(4) . ?
C317 C318 1.413(5) . ?
C318 C319 1.364(5) . ?
C318 H318 0.95 . ?
C319 C325 1.405(5) . ?
C319 H319 0.95 . ?
C320 C321 1.390(5) . ?
C320 C325 1.426(5) . ?
C320 C426 1.521(5) . ?
C321 O304 1.376(4) . ?
C321 C322 1.408(5) . ?
C322 C323 1.367(5) . ?
C322 H322 0.95 . ?
C323 C324 1.398(5) . ?
C323 H323 0.95 . ?
C324 C325 1.444(5) . ?
C326 H32A 0.99 . ?
C326 H32B 0.99 . ?
C327 O303 1.427(5) . ?
C327 C329 1.477(6) . ?
C327 H32C 0.99 . ?
C327 H32D 0.99 . ?
C328 O304 1.445(5) . ?
C328 C330 1.513(6) . ?
C328 H32E 0.99 . ?
C328 H32F 0.99 . ?
C329 H32G 0.98 . ?
C329 H32H 0.98 . ?
C329 H32I 0.98 . ?
C330 H33A 0.98 . ?
C330 H33B 0.98 . ?
C330 H33C 0.98 . ?
C401 C402 1.380(5) . ?
C401 C409 1.423(5) . ?
C401 C411 1.527(4) . ?
C402 O401 1.379(4) . ?
C402 C403 1.415(5) . ?
C403 C404 1.355(5) . ?
C403 H403 0.95 . ?
C404 C410 1.406(5) . ?
C404 H404 0.95 . ?
C405 C406 1.368(5) . ?
C405 C410 1.425(5) . ?
C405 C511 1.525(5) . ?
C406 O402 1.399(5) . ?
C406 C407 1.405(5) . ?
C407 C408 1.368(5) . ?
C407 H407 0.95 . ?
C408 C409 1.401(5) . ?
C408 H408 0.95 . ?
C409 C410 1.442(5) . ?
C411 H41A 0.99 . ?
C411 H41B 0.99 . ?
C412 O401 1.430(5) . ?
C412 C414 1.499(6) . ?
C412 H41C 0.99 . ?
C412 H41D 0.99 . ?
C413 O402 1.394(6) . ?
C413 C415 1.436(9) . ?
C413 H41E 0.99 . ?
C413 H41F 0.99 . ?
C414 H41G 0.98 . ?
C414 H41H 0.98 . ?
C414 H41I 0.98 . ?
C415 H41J 0.98 . ?
C415 H41K 0.98 . ?
C415 H41L 0.98 . ?
C416 C417 1.396(5) . ?
C416 C424 1.421(5) . ?
C416 C426 1.518(5) . ?
C417 O403 1.380(4) . ?
C417 C418 1.395(5) . ?
C418 C419 1.367(5) . ?
C418 H418 0.95 . ?
C419 C425 1.405(5) . ?
C419 H419 0.95 . ?
C420 C421 1.373(5) . ?
C420 C425 1.434(5) . ?
C420 C526 1.525(5) . ?
C421 O404 1.389(4) . ?
C421 C422 1.409(5) . ?
C422 C423 1.360(5) . ?
C422 H422 0.95 . ?
C423 C424 1.411(5) . ?
C423 H423 0.95 . ?
C424 C425 1.435(5) . ?
C426 H42A 0.99 . ?
C426 H42B 0.99 . ?
C428 O404 1.382(5) . ?
C428 C430 1.486(5) . ?
C428 H42E 0.99 . ?
C428 H42F 0.99 . ?
C427 C429 1.410(11) . ?
C427 O403 1.429(5) . ?
C427 H42C 0.99 . ?
C427 H42D 0.99 . ?
C429 H42G 0.98 . ?
C429 H42H 0.98 . ?
C429 H42I 0.98 . ?
C727 O403 1.429(5) . ?
C727 C729 1.479(14) . ?
C727 H42L 0.99 . ?
C727 H42M 0.99 . ?
C729 H72A 0.98 . ?
C729 H72B 0.98 . ?
C729 H72C 0.98 . ?
C430 H43A 0.98 . ?
C430 H43B 0.98 . ?
C430 H43C 0.98 . ?
C501 C502 1.392(5) . ?
C501 C509 1.429(5) . ?
C501 C511 1.520(5) . ?
C502 O501 1.376(4) . ?
C502 C503 1.398(5) . ?
C503 C504 1.354(5) . ?
C503 H503 0.95 . ?
C504 C510 1.416(5) . ?
C504 H504 0.95 . ?
C505 C506 1.372(6) . ?
C505 C510 1.432(5) . ?
C505 C611 1.522(6) . ?
C506 C507 1.391(6) . ?
C506 O502 1.394(5) . ?
C507 C508 1.365(5) . ?
C507 H507 0.95 . ?
C508 C509 1.413(5) . ?
C508 H508 0.95 . ?
C509 C510 1.432(5) . ?
C511 H51A 0.99 . ?
C511 H51B 0.99 . ?
C512 O501 1.443(4) . ?
C512 C514 1.504(6) . ?
C512 H51C 0.99 . ?
C512 H51D 0.99 . ?
C513 O502 1.440(5) . ?
C513 C515 1.491(6) . ?
C513 H51E 0.99 . ?
C513 H51F 0.99 . ?
C514 H51G 0.98 . ?
C514 H51H 0.98 . ?
C514 H51I 0.98 . ?
C515 H51J 0.98 . ?
C515 H51K 0.98 . ?
C515 H51L 0.98 . ?
C516 C517 1.384(5) . ?
C516 C524 1.416(5) . ?
C516 C526 1.523(5) . ?
C517 O503 1.378(4) . ?
C517 C518 1.410(5) . ?
C518 C519 1.360(5) . ?
C518 H518 0.95 . ?
C519 C525 1.410(5) . ?
C519 H519 0.95 . ?
C520 C521 1.374(5) . ?
C520 C525 1.429(5) . ?
C520 C626 1.522(5) . ?
C521 O504 1.380(4) . ?
C521 C522 1.416(5) . ?
C522 C523 1.358(5) . ?
C522 H522 0.95 . ?
C523 C524 1.417(5) . ?
C523 H523 0.95 . ?
C524 C525 1.440(5) . ?
C526 H52A 0.99 . ?
C526 H52B 0.99 . ?
C527 O503 1.424(5) . ?
C527 C529 1.501(6) . ?
C527 H52C 0.99 . ?
C527 H52D 0.99 . ?
C528 O504 1.429(5) . ?
C528 C530 1.484(6) . ?
C528 H52E 0.99 . ?
C528 H52F 0.99 . ?
C529 H52G 0.98 . ?
C529 H52H 0.98 . ?
C529 H52I 0.98 . ?
C530 H53A 0.98 . ?
C530 H53B 0.98 . ?
C530 H53C 0.98 . ?
C601 C602 1.391(6) . ?
C601 C609 1.409(6) . ?
C601 C611 1.520(5) . ?
C602 O601 1.374(5) . ?
C602 C603 1.407(5) . ?
C603 C604 1.363(5) . ?
C603 H603 0.95 . ?
C604 C610 1.417(5) . ?
C604 H604 0.95 . ?
C605 C606 1.391(5) . ?
C605 C610 1.421(5) . ?
C606 C607 1.382(6) . ?
C606 O602 1.396(5) . ?
C607 C608 1.361(6) . ?
C607 H607 0.95 . ?
C608 C609 1.432(6) . ?
C608 H608 0.95 . ?
C609 C610 1.438(5) . ?
C611 H61A 0.99 . ?
C611 H61B 0.99 . ?
C612 O601 1.439(5) . ?
C612 C614 1.488(6) . ?
C612 H61C 0.99 . ?
C612 H61D 0.99 . ?
C613 C615 1.351(14) . ?
C613 O602 1.438(12) . ?
C613 H61E 0.99 . ?
C613 H61F 0.99 . ?
C615 H61G 0.98 . ?
C615 H61H 0.98 . ?
C615 H61I 0.98 . ?
C631 C632 1.431(14) . ?
C631 O602 1.498(10) . ?
C631 H63A 0.99 . ?
C631 H63B 0.99 . ?
C632 H63C 0.98 . ?
C632 H63D 0.98 . ?
C632 H63E 0.98 . ?
C614 H61J 0.98 . ?
C614 H61K 0.98 . ?
C614 H61L 0.98 . ?
C616 C617 1.379(4) . ?
C616 C624 1.425(5) . ?
C616 C626 1.514(4) . ?
C617 O603 1.377(4) . ?
C617 C618 1.409(5) . ?
C618 C619 1.364(5) . ?
C618 H618 0.95 . ?
C619 C625 1.418(4) . ?
C619 H619 0.95 . ?
C620 C621 1.381(5) . ?
C620 C625 1.421(5) . ?
C621 O604 1.371(4) . ?
C621 C622 1.409(5) . ?
C622 C623 1.357(5) . ?
C622 H622 0.95 . ?
C623 C624 1.423(4) . ?
C623 H623 0.95 . ?
C624 C625 1.433(5) . ?
C626 H62A 0.99 . ?
C626 H62B 0.99 . ?
C627 O603 1.414(5) . ?
C627 C629 1.446(6) . ?
C627 H62C 0.99 . ?
C627 H62D 0.99 . ?
C628 O604 1.401(5) . ?
C628 C630 1.514(7) . ?
C628 H62E 0.99 . ?
C628 H62F 0.99 . ?
C629 H62G 0.98 . ?
C629 H62H 0.98 . ?
C629 H62I 0.98 . ?
C630 H63F 0.98 . ?
C630 H63G 0.98 . ?
C630 H63H 0.98 . ?

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
C102 C101 C109 119.0(3) . . ?
C102 C101 C111 119.0(4) . . ?
C109 C101 C111 121.8(3) . . ?
O101 C102 C101 117.9(3) . . ?
O101 C102 C103 121.5(3) . . ?
C101 C102 C103 120.5(4) . . ?
C104 C103 C102 120.8(3) . . ?
C104 C103 H103 119.6 . . ?
C102 C103 H103 119.6 . . ?
C103 C104 C110 122.2(3) . . ?
C103 C104 H104 118.9 . . ?
C110 C104 H104 118.9 . . ?
C106 C105 C110 118.7(3) . . ?
C106 C105 C211 118.4(3) . . ?
C110 C105 C211 122.8(3) . . ?
O102 C106 C105 117.5(3) . . ?
O102 C106 C107 122.3(3) . . ?
C105 C106 C107 120.2(4) . . ?
C108 C107 C106 120.8(3) . . ?
C108 C107 H107 119.6 . . ?
C106 C107 H107 119.6 . . ?
C107 C108 C109 122.5(3) . . ?
C107 C108 H108 118.8 . . ?
C109 C108 H108 118.8 . . ?
C108 C109 C101 122.7(3) . . ?
C108 C109 C110 116.3(4) . . ?
C101 C109 C110 121.0(3) . . ?
C105 C110 C104 122.2(3) . . ?
C105 C110 C109 121.4(3) . . ?
C104 C110 C109 116.4(3) . . ?
C605 C111 C101 118.2(3) . . ?
C605 C111 H11A 107.8 . . ?
C101 C111 H11A 107.8 . . ?
C605 C111 H11B 107.8 . . ?
C101 C111 H11B 107.8 . . ?
H11A C111 H11B 107.1 . . ?
O101 C112 C114 106.2(3) . . ?
O101 C112 H11C 110.5 . . ?
C114 C112 H11C 110.5 . . ?
O101 C112 H11D 110.5 . . ?
C114 C112 H11D 110.5 . . ?
H11C C112 H11D 108.7 . . ?
O102 C113 C115 107.0(4) . . ?
O102 C113 H11E 110.3 . . ?
C115 C113 H11E 110.3 . . ?
O102 C113 H11F 110.3 . . ?
C115 C113 H11F 110.3 . . ?
H11E C113 H11F 108.6 . . ?
C112 C114 H11G 109.5 . . ?
C112 C114 H11H 109.5 . . ?
H11G C114 H11H 109.5 . . ?
C112 C114 H11I 109.5 . . ?
H11G C114 H11I 109.5 . . ?
H11H C114 H11I 109.5 . . ?
C113 C115 H11J 109.5 . . ?
C113 C115 H11K 109.5 . . ?
H11J C115 H11K 109.5 . . ?
C113 C115 H11L 109.5 . . ?
H11J C115 H11L 109.5 . . ?
H11K C115 H11L 109.5 . . ?
C117 C116 C124 118.4(3) . . ?
C117 C116 C126 118.6(3) . . ?
C124 C116 C126 122.9(3) . . ?
O103 C117 C116 117.3(3) . . ?
O103 C117 C118 122.4(3) . . ?
C116 C117 C118 120.3(3) . . ?
C119 C118 C117 121.2(3) . . ?
C119 C118 H118 119.4 . . ?
C117 C118 H118 119.4 . . ?
C118 C119 C125 121.8(3) . . ?
C118 C119 H119 119.1 . . ?
C125 C119 H119 119.1 . . ?
C121 C120 C125 118.7(3) . . ?
C121 C120 C226 118.8(3) . . ?
C125 C120 C226 122.4(3) . . ?
O104 C121 C120 116.3(3) . . ?
O104 C121 C122 122.8(3) . . ?
C120 C121 C122 120.9(3) . . ?
C123 C122 C121 120.9(3) . . ?
C123 C122 H122 119.6 . . ?
C121 C122 H122 119.6 . . ?
C122 C123 C124 121.3(3) . . ?
C122 C123 H123 119.4 . . ?
C124 C123 H123 119.4 . . ?
C116 C124 C123 122.1(3) . . ?
C116 C124 C125 121.1(3) . . ?
C123 C124 C125 116.8(3) . . ?
C120 C125 C119 122.1(3) . . ?
C120 C125 C124 121.1(3) . . ?
C119 C125 C124 116.9(3) . . ?
C116 C126 C620 118.4(3) . . ?
C116 C126 H12A 107.7 . . ?
C620 C126 H12A 107.7 . . ?
C116 C126 H12B 107.7 . . ?
C620 C126 H12B 107.7 . . ?
H12A C126 H12B 107.1 . . ?
O103 C127 C129 107.4(3) . . ?
O103 C127 H12C 110.2 . . ?
C129 C127 H12C 110.2 . . ?
O103 C127 H12D 110.2 . . ?
C129 C127 H12D 110.2 . . ?
H12C C127 H12D 108.5 . . ?
O104 C128 C130 105.4(3) . . ?
O104 C128 H12E 110.7 . . ?
C130 C128 H12E 110.7 . . ?
O104 C128 H12F 110.7 . . ?
C130 C128 H12F 110.7 . . ?
H12E C128 H12F 108.8 . . ?
C127 C129 H12G 109.5 . . ?
C127 C129 H12H 109.5 . . ?
H12G C129 H12H 109.5 . . ?
C127 C129 H12I 109.5 . . ?
H12G C129 H12I 109.5 . . ?
H12H C129 H12I 109.5 . . ?
C128 C130 H13A 109.5 . . ?
C128 C130 H13B 109.5 . . ?
H13A C130 H13B 109.5 . . ?
C128 C130 H13C 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
C202 C201 C209 118.7(3) . . ?
C202 C201 C211 119.5(3) . . ?
C209 C201 C211 121.7(3) . . ?
C201 C202 O210 117.0(3) . . ?
C201 C202 C203 121.6(3) . . ?
O210 C202 C203 121.4(3) . . ?
C204 C203 C202 120.4(3) . . ?
C204 C203 H203 119.8 . . ?
C202 C203 H203 119.8 . . ?
C203 C204 C210 121.8(3) . . ?
C203 C204 H204 119.1 . . ?
C210 C204 H204 119.1 . . ?
C206 C205 C210 118.9(3) . . ?
C206 C205 C311 120.1(3) . . ?
C210 C205 C311 120.9(3) . . ?
C205 C206 O201 117.5(3) . . ?
C205 C206 C207 120.8(3) . . ?
O201 C206 C207 121.6(3) . . ?
C208 C207 C206 121.0(3) . . ?
C208 C207 H207 119.5 . . ?
C206 C207 H207 119.5 . . ?
C207 C208 C209 121.5(3) . . ?
C207 C208 H208 119.3 . . ?
C209 C208 H208 119.3 . . ?
C208 C209 C201 121.9(3) . . ?
C208 C209 C210 118.0(3) . . ?
C201 C209 C210 120.1(3) . . ?
C204 C210 C205 122.8(3) . . ?
C204 C210 C209 117.5(3) . . ?
C205 C210 C209 119.7(3) . . ?
C105 C211 C201 118.7(3) . . ?
C105 C211 H21A 107.6 . . ?
C201 C211 H21A 107.6 . . ?
C105 C211 H21B 107.6 . . ?
C201 C211 H21B 107.6 . . ?
H21A C211 H21B 107.1 . . ?
O210 C212 C214 107.4(3) . . ?
O210 C212 H21C 110.2 . . ?
C214 C212 H21C 110.2 . . ?
O210 C212 H21D 110.2 . . ?
C214 C212 H21D 110.2 . . ?
H21C C212 H21D 108.5 . . ?
O201 C213 C215 109.6(4) . . ?
O201 C213 H21E 109.8 . . ?
C215 C213 H21E 109.8 . . ?
O201 C213 H21F 109.8 . . ?
C215 C213 H21F 109.8 . . ?
H21E C213 H21F 108.2 . . ?
C212 C214 H21I 109.5 . . ?
C212 C214 H21L 109.5 . . ?
H21I C214 H21L 109.5 . . ?
C212 C214 H21M 109.5 . . ?
H21I C214 H21M 109.5 . . ?
H21L C214 H21M 109.5 . . ?
C213 C215 H21N 109.5 . . ?
C213 C215 H21G 109.5 . . ?
H21N C215 H21G 109.5 . . ?
C213 C215 H21H 109.5 . . ?
H21N C215 H21H 109.5 . . ?
H21G C215 H21H 109.5 . . ?
C217 C216 C224 118.5(3) . . ?
C217 C216 C226 119.6(3) . . ?
C224 C216 C226 121.8(3) . . ?
O203 C217 C216 116.2(3) . . ?
O203 C217 C218 122.7(3) . . ?
C216 C217 C218 121.0(3) . . ?
C219 C218 C217 120.6(3) . . ?
C219 C218 H218 119.7 . . ?
C217 C218 H218 119.7 . . ?
C218 C219 C225 121.6(3) . . ?
C218 C219 H219 119.2 . . ?
C225 C219 H219 119.2 . . ?
C221 C220 C225 118.6(3) . . ?
C221 C220 C326 119.6(3) . . ?
C225 C220 C326 121.7(3) . . ?
O204 C221 C220 117.5(3) . . ?
O204 C221 C222 121.2(3) . . ?
C220 C221 C222 121.3(3) . . ?
C223 C222 C221 120.6(3) . . ?
C223 C222 H222 119.7 . . ?
C221 C222 H222 119.7 . . ?
C222 C223 C224 121.2(3) . . ?
C222 C223 H223 119.4 . . ?
C224 C223 H223 119.4 . . ?
C223 C224 C216 121.1(3) . . ?
C223 C224 C225 118.0(3) . . ?
C216 C224 C225 120.8(3) . . ?
C219 C225 C220 122.5(3) . . ?
C219 C225 C224 117.4(3) . . ?
C220 C225 C224 120.2(3) . . ?
C216 C226 C120 118.9(3) . . ?
C216 C226 H22A 107.6 . . ?
C120 C226 H22A 107.6 . . ?
C216 C226 H22B 107.6 . . ?
C120 C226 H22B 107.6 . . ?
H22A C226 H22B 107 . . ?
O203 C227 C229 108.5(3) . . ?
O203 C227 H22C 110 . . ?
C229 C227 H22C 110 . . ?
O203 C227 H22D 110 . . ?
C229 C227 H22D 110 . . ?
H22C C227 H22D 108.4 . . ?
O204 C228 C230 112.1(4) . . ?
O204 C228 H22E 109.2 . . ?
C230 C228 H22E 109.2 . . ?
O204 C228 H22F 109.2 . . ?
C230 C228 H22F 109.2 . . ?
H22E C228 H22F 107.9 . . ?
C227 C229 H22G 109.5 . . ?
C227 C229 H22H 109.5 . . ?
H22G C229 H22H 109.5 . . ?
C227 C229 H22I 109.5 . . ?
H22G C229 H22I 109.5 . . ?
H22H C229 H22I 109.5 . . ?
C228 C230 H23A 109.5 . . ?
C228 C230 H23B 109.5 . . ?
H23A C230 H23B 109.5 . . ?
C228 C230 H23C 109.5 . . ?
H23A C230 H23C 109.5 . . ?
H23B C230 H23C 109.5 . . ?
C302 C301 C309 119.1(3) . . ?
C302 C301 C311 119.1(3) . . ?
C309 C301 C311 121.8(3) . . ?
C301 C302 O301 118.6(3) . . ?
C301 C302 C303 121.7(3) . . ?
O301 C302 C303 119.6(3) . . ?
C304 C303 C302 120.0(3) . . ?
C304 C303 H303 120 . . ?
C302 C303 H303 120 . . ?
C303 C304 C310 121.7(3) . . ?
C303 C304 H304 119.1 . . ?
C310 C304 H304 119.1 . . ?
C306 C305 C310 119.0(3) . . ?
C306 C305 C411 120.3(3) . . ?
C310 C305 C411 120.7(3) . . ?
C305 C306 O302 116.1(3) . . ?
C305 C306 C307 121.5(3) . . ?
O302 C306 C307 122.4(3) . . ?
C308 C307 C306 119.6(3) . . ?
C308 C307 H307 120.2 . . ?
C306 C307 H307 120.2 . . ?
C307 C308 C309 122.4(3) . . ?
C307 C308 H308 118.8 . . ?
C309 C308 H308 118.8 . . ?
C308 C309 C301 122.6(3) . . ?
C308 C309 C310 118.2(3) . . ?
C301 C309 C310 119.1(3) . . ?
C304 C310 C305 122.4(3) . . ?
C304 C310 C309 118.4(3) . . ?
C305 C310 C309 119.1(3) . . ?
C301 C311 C205 115.1(3) . . ?
C301 C311 H31A 108.5 . . ?
C205 C311 H31A 108.5 . . ?
C301 C311 H31B 108.5 . . ?
C205 C311 H31B 108.5 . . ?
H31A C311 H31B 107.5 . . ?
O301 C312 C314 109.3(3) . . ?
O301 C312 H31C 109.8 . . ?
C314 C312 H31C 109.8 . . ?
O301 C312 H31D 109.8 . . ?
C314 C312 H31D 109.8 . . ?
H31C C312 H31D 108.3 . . ?
O302 C313 C315 107.0(3) . . ?
O302 C313 H31E 110.3 . . ?
C315 C313 H31E 110.3 . . ?
O302 C313 H31F 110.3 . . ?
C315 C313 H31F 110.3 . . ?
H31E C313 H31F 108.6 . . ?
C312 C314 H31G 109.5 . . ?
C312 C314 H31H 109.5 . . ?
H31G C314 H31H 109.5 . . ?
C312 C314 H31I 109.5 . . ?
H31G C314 H31I 109.5 . . ?
H31H C314 H31I 109.5 . . ?
C313 C315 H31J 109.5 . . ?
C313 C315 H31K 109.5 . . ?
H31J C315 H31K 109.5 . . ?
C313 C315 H31L 109.5 . . ?
H31J C315 H31L 109.5 . . ?
H31K C315 H31L 109.5 . . ?
C317 C316 C324 118.9(3) . . ?
C317 C316 C326 119.2(3) . . ?
C324 C316 C326 121.7(3) . . ?
C316 C317 O303 118.4(3) . . ?
C316 C317 C318 121.3(3) . . ?
O303 C317 C318 120.2(4) . . ?
C319 C318 C317 120.3(4) . . ?
C319 C318 H318 119.8 . . ?
C317 C318 H318 119.8 . . ?
C318 C319 C325 121.4(4) . . ?
C318 C319 H319 119.3 . . ?
C325 C319 H319 119.3 . . ?
C321 C320 C325 119.2(3) . . ?
C321 C320 C426 119.1(3) . . ?
C325 C320 C426 121.7(3) . . ?
O304 C321 C320 116.7(3) . . ?
O304 C321 C322 122.8(3) . . ?
C320 C321 C322 120.5(3) . . ?
C323 C322 C321 120.2(3) . . ?
C323 C322 H322 119.9 . . ?
C321 C322 H322 119.9 . . ?
C322 C323 C324 122.6(3) . . ?
C322 C323 H323 118.7 . . ?
C324 C323 H323 118.7 . . ?
C323 C324 C316 122.9(3) . . ?
C323 C324 C325 117.3(3) . . ?
C316 C324 C325 119.8(3) . . ?
C319 C325 C320 121.8(3) . . ?
C319 C325 C324 118.0(3) . . ?
C320 C325 C324 120.1(3) . . ?
C220 C326 C316 115.5(3) . . ?
C220 C326 H32A 108.4 . . ?
C316 C326 H32A 108.4 . . ?
C220 C326 H32B 108.4 . . ?
C316 C326 H32B 108.4 . . ?
H32A C326 H32B 107.5 . . ?
O303 C327 C329 109.9(4) . . ?
O303 C327 H32C 109.7 . . ?
C329 C327 H32C 109.7 . . ?
O303 C327 H32D 109.7 . . ?
C329 C327 H32D 109.7 . . ?
H32C C327 H32D 108.2 . . ?
O304 C328 C330 112.9(4) . . ?
O304 C328 H32E 109 . . ?
C330 C328 H32E 109 . . ?
O304 C328 H32F 109 . . ?
C330 C328 H32F 109 . . ?
H32E C328 H32F 107.8 . . ?
C327 C329 H32G 109.5 . . ?
C327 C329 H32H 109.5 . . ?
H32G C329 H32H 109.5 . . ?
C327 C329 H32I 109.5 . . ?
H32G C329 H32I 109.5 . . ?
H32H C329 H32I 109.5 . . ?
C328 C330 H33A 109.5 . . ?
C328 C330 H33B 109.5 . . ?
H33A C330 H33B 109.5 . . ?
C328 C330 H33C 109.5 . . ?
H33A C330 H33C 109.5 . . ?
H33B C330 H33C 109.5 . . ?
C402 C401 C409 118.9(3) . . ?
C402 C401 C411 119.2(3) . . ?
C409 C401 C411 121.9(3) . . ?
O401 C402 C401 117.3(3) . . ?
O401 C402 C403 121.6(3) . . ?
C401 C402 C403 121.1(3) . . ?
C404 C403 C402 119.8(4) . . ?
C404 C403 H403 120.1 . . ?
C402 C403 H403 120.1 . . ?
C403 C404 C410 122.7(3) . . ?
C403 C404 H404 118.7 . . ?
C410 C404 H404 118.7 . . ?
C406 C405 C410 119.0(3) . . ?
C406 C405 C511 119.7(3) . . ?
C410 C405 C511 121.2(3) . . ?
C405 C406 O402 118.2(3) . . ?
C405 C406 C407 121.4(4) . . ?
O402 C406 C407 120.4(4) . . ?
C408 C407 C406 120.1(4) . . ?
C408 C407 H407 120 . . ?
C406 C407 H407 120 . . ?
C407 C408 C409 121.9(3) . . ?
C407 C408 H408 119 . . ?
C409 C408 H408 119 . . ?
C408 C409 C401 122.3(3) . . ?
C408 C409 C410 117.3(3) . . ?
C401 C409 C410 120.3(3) . . ?
C404 C410 C405 122.8(3) . . ?
C404 C410 C409 117.0(3) . . ?
C405 C410 C409 120.1(3) . . ?
C305 C411 C401 116.4(3) . . ?
C305 C411 H41A 108.2 . . ?
C401 C411 H41A 108.2 . . ?
C305 C411 H41B 108.2 . . ?
C401 C411 H41B 108.2 . . ?
H41A C411 H41B 107.3 . . ?
O401 C412 C414 106.9(3) . . ?
O401 C412 H41C 110.3 . . ?
C414 C412 H41C 110.3 . . ?
O401 C412 H41D 110.3 . . ?
C414 C412 H41D 110.3 . . ?
H41C C412 H41D 108.6 . . ?
O402 C413 C415 112.4(6) . . ?
O402 C413 H41E 109.1 . . ?
C415 C413 H41E 109.1 . . ?
O402 C413 H41F 109.1 . . ?
C415 C413 H41F 109.1 . . ?
H41E C413 H41F 107.9 . . ?
C412 C414 H41G 109.5 . . ?
C412 C414 H41H 109.5 . . ?
H41G C414 H41H 109.5 . . ?
C412 C414 H41I 109.5 . . ?
H41G C414 H41I 109.5 . . ?
H41H C414 H41I 109.5 . . ?
C413 C415 H41J 109.5 . . ?
C413 C415 H41K 109.5 . . ?
H41J C415 H41K 109.5 . . ?
C413 C415 H41L 109.5 . . ?
H41J C415 H41L 109.5 . . ?
H41K C415 H41L 109.5 . . ?
C417 C416 C424 118.2(3) . . ?
C417 C416 C426 119.6(3) . . ?
C424 C416 C426 122.2(3) . . ?
O403 C417 C418 122.5(3) . . ?
O403 C417 C416 116.6(3) . . ?
C418 C417 C416 120.8(3) . . ?
C419 C418 C417 120.8(4) . . ?
C419 C418 H418 119.6 . . ?
C417 C418 H418 119.6 . . ?
C418 C419 C425 121.5(3) . . ?
C418 C419 H419 119.2 . . ?
C425 C419 H419 119.2 . . ?
C421 C420 C425 118.2(3) . . ?
C421 C420 C526 119.3(3) . . ?
C425 C420 C526 122.4(3) . . ?
C420 C421 O404 120.2(3) . . ?
C420 C421 C422 121.4(3) . . ?
O404 C421 C422 118.3(3) . . ?
C423 C422 C421 120.4(4) . . ?
C423 C422 H422 119.8 . . ?
C421 C422 H422 119.8 . . ?
C422 C423 C424 121.5(3) . . ?
C422 C423 H423 119.3 . . ?
C424 C423 H423 119.3 . . ?
C423 C424 C416 121.8(3) . . ?
C423 C424 C425 117.4(3) . . ?
C416 C424 C425 120.8(3) . . ?
C419 C425 C420 122.0(3) . . ?
C419 C425 C424 117.5(3) . . ?
C420 C425 C424 120.5(3) . . ?
C416 C426 C320 117.5(3) . . ?
C416 C426 H42A 107.9 . . ?
C320 C426 H42A 107.9 . . ?
C416 C426 H42B 107.9 . . ?
C320 C426 H42B 107.9 . . ?
H42A C426 H42B 107.2 . . ?
O404 C428 C430 111.1(3) . . ?
O404 C428 H42E 109.4 . . ?
C430 C428 H42E 109.4 . . ?
O404 C428 H42F 109.4 . . ?
C430 C428 H42F 109.4 . . ?
H42E C428 H42F 108 . . ?
C429 C427 O403 112.2(6) . . ?
C429 C427 H42C 109.2 . . ?
O403 C427 H42C 109.2 . . ?
C429 C427 H42D 109.2 . . ?
O403 C427 H42D 109.2 . . ?
H42C C427 H42D 107.9 . . ?
C427 C429 H42G 109.5 . . ?
C427 C429 H42H 109.5 . . ?
H42G C429 H42H 109.5 . . ?
C427 C429 H42I 109.5 . . ?
H42G C429 H42I 109.5 . . ?
H42H C429 H42I 109.5 . . ?
O403 C727 C729 109.2(6) . . ?
O403 C727 H42L 109.8 . . ?
C729 C727 H42L 109.8 . . ?
O403 C727 H42M 109.8 . . ?
C729 C727 H42M 109.8 . . ?
H42L C727 H42M 108.3 . . ?
C727 C729 H72A 109.5 . . ?
C727 C729 H72B 109.5 . . ?
H72A C729 H72B 109.5 . . ?
C727 C729 H72C 109.5 . . ?
H72A C729 H72C 109.5 . . ?
H72B C729 H72C 109.5 . . ?
C428 C430 H43A 109.5 . . ?
C428 C430 H43B 109.5 . . ?
H43A C430 H43B 109.5 . . ?
C428 C430 H43C 109.5 . . ?
H43A C430 H43C 109.5 . . ?
H43B C430 H43C 109.5 . . ?
C502 C501 C509 118.4(3) . . ?
C502 C501 C511 119.6(3) . . ?
C509 C501 C511 121.9(3) . . ?
O501 C502 C501 116.0(3) . . ?
O501 C502 C503 123.0(3) . . ?
C501 C502 C503 120.9(3) . . ?
C504 C503 C502 120.6(4) . . ?
C504 C503 H503 119.7 . . ?
C502 C503 H503 119.7 . . ?
C503 C504 C510 122.4(4) . . ?
C503 C504 H504 118.8 . . ?
C510 C504 H504 118.8 . . ?
C506 C505 C510 118.1(4) . . ?
C506 C505 C611 120.6(4) . . ?
C510 C505 C611 121.3(4) . . ?
C505 C506 C507 122.1(4) . . ?
C505 C506 O502 117.8(3) . . ?
C507 C506 O502 120.0(4) . . ?
C508 C507 C506 120.6(4) . . ?
C508 C507 H507 119.7 . . ?
C506 C507 H507 119.7 . . ?
C507 C508 C509 121.1(4) . . ?
C507 C508 H508 119.4 . . ?
C509 C508 H508 119.4 . . ?
C508 C509 C501 121.4(3) . . ?
C508 C509 C510 117.8(4) . . ?
C501 C509 C510 120.8(3) . . ?
C504 C510 C505 122.8(4) . . ?
C504 C510 C509 116.9(4) . . ?
C505 C510 C509 120.4(3) . . ?
C501 C511 C405 119.1(3) . . ?
C501 C511 H51A 107.5 . . ?
C405 C511 H51A 107.5 . . ?
C501 C511 H51B 107.5 . . ?
C405 C511 H51B 107.5 . . ?
H51A C511 H51B 107 . . ?
O501 C512 C514 106.4(3) . . ?
O501 C512 H51C 110.5 . . ?
C514 C512 H51C 110.5 . . ?
O501 C512 H51D 110.5 . . ?
C514 C512 H51D 110.5 . . ?
H51C C512 H51D 108.6 . . ?
O502 C513 C515 108.1(4) . . ?
O502 C513 H51E 110.1 . . ?
C515 C513 H51E 110.1 . . ?
O502 C513 H51F 110.1 . . ?
C515 C513 H51F 110.1 . . ?
H51E C513 H51F 108.4 . . ?
C512 C514 H51G 109.5 . . ?
C512 C514 H51H 109.5 . . ?
H51G C514 H51H 109.5 . . ?
C512 C514 H51I 109.5 . . ?
H51G C514 H51I 109.5 . . ?
H51H C514 H51I 109.5 . . ?
C513 C515 H51J 109.5 . . ?
C513 C515 H51K 109.5 . . ?
H51J C515 H51K 109.5 . . ?
C513 C515 H51L 109.5 . . ?
H51J C515 H51L 109.5 . . ?
H51K C515 H51L 109.5 . . ?
C517 C516 C524 118.8(3) . . ?
C517 C516 C526 119.6(3) . . ?
C524 C516 C526 121.4(3) . . ?
O503 C517 C516 116.9(3) . . ?
O503 C517 C518 122.4(3) . . ?
C516 C517 C518 120.6(3) . . ?
C519 C518 C517 120.6(4) . . ?
C519 C518 H518 119.7 . . ?
C517 C518 H518 119.7 . . ?
C518 C519 C525 121.9(3) . . ?
C518 C519 H519 119.1 . . ?
C525 C519 H519 119.1 . . ?
C521 C520 C525 118.3(3) . . ?
C521 C520 C626 119.7(3) . . ?
C525 C520 C626 121.9(3) . . ?
C520 C521 O504 118.9(3) . . ?
C520 C521 C522 121.8(3) . . ?
O504 C521 C522 119.3(3) . . ?
C523 C522 C521 120.3(3) . . ?
C523 C522 H522 119.8 . . ?
C521 C522 H522 119.8 . . ?
C522 C523 C524 121.3(3) . . ?
C522 C523 H523 119.4 . . ?
C524 C523 H523 119.4 . . ?
C516 C524 C523 121.2(3) . . ?
C516 C524 C525 120.9(3) . . ?
C523 C524 C525 117.9(3) . . ?
C519 C525 C520 122.8(3) . . ?
C519 C525 C524 117.0(3) . . ?
C520 C525 C524 120.2(3) . . ?
C516 C526 C420 120.5(3) . . ?
C516 C526 H52A 107.2 . . ?
C420 C526 H52A 107.2 . . ?
C516 C526 H52B 107.2 . . ?
C420 C526 H52B 107.2 . . ?
H52A C526 H52B 106.8 . . ?
O503 C527 C529 107.5(4) . . ?
O503 C527 H52C 110.2 . . ?
C529 C527 H52C 110.2 . . ?
O503 C527 H52D 110.2 . . ?
C529 C527 H52D 110.2 . . ?
H52C C527 H52D 108.5 . . ?
O504 C528 C530 110.4(3) . . ?
O504 C528 H52E 109.6 . . ?
C530 C528 H52E 109.6 . . ?
O504 C528 H52F 109.6 . . ?
C530 C528 H52F 109.6 . . ?
H52E C528 H52F 108.1 . . ?
C527 C529 H52G 109.5 . . ?
C527 C529 H52H 109.5 . . ?
H52G C529 H52H 109.5 . . ?
C527 C529 H52I 109.5 . . ?
H52G C529 H52I 109.5 . . ?
H52H C529 H52I 109.5 . . ?
C528 C530 H53A 109.5 . . ?
C528 C530 H53B 109.5 . . ?
H53A C530 H53B 109.5 . . ?
C528 C530 H53C 109.5 . . ?
H53A C530 H53C 109.5 . . ?
H53B C530 H53C 109.5 . . ?
C602 C601 C609 118.7(3) . . ?
C602 C601 C611 118.4(4) . . ?
C609 C601 C611 122.9(4) . . ?
O601 C602 C601 116.2(3) . . ?
O601 C602 C603 122.3(4) . . ?
C601 C602 C603 121.4(4) . . ?
C604 C603 C602 119.7(4) . . ?
C604 C603 H603 120.2 . . ?
C602 C603 H603 120.2 . . ?
C603 C604 C610 122.2(3) . . ?
C603 C604 H604 118.9 . . ?
C610 C604 H604 118.9 . . ?
C606 C605 C610 118.5(3) . . ?
C606 C605 C111 119.6(3) . . ?
C610 C605 C111 121.8(3) . . ?
C607 C606 C605 121.2(4) . . ?
C607 C606 O602 120.4(4) . . ?
C605 C606 O602 118.4(3) . . ?
C608 C607 C606 121.4(4) . . ?
C608 C607 H607 119.3 . . ?
C606 C607 H607 119.3 . . ?
C607 C608 C609 121.3(4) . . ?
C607 C608 H608 119.3 . . ?
C609 C608 H608 119.3 . . ?
C601 C609 C608 122.5(4) . . ?
C601 C609 C610 120.9(3) . . ?
C608 C609 C610 116.6(4) . . ?
C604 C610 C605 122.0(3) . . ?
C604 C610 C609 117.1(4) . . ?
C605 C610 C609 121.0(3) . . ?
C601 C611 C505 115.9(3) . . ?
C601 C611 H61A 108.3 . . ?
C505 C611 H61A 108.3 . . ?
C601 C611 H61B 108.3 . . ?
C505 C611 H61B 108.3 . . ?
H61A C611 H61B 107.4 . . ?
O601 C612 C614 108.4(3) . . ?
O601 C612 H61C 110 . . ?
C614 C612 H61C 110 . . ?
O601 C612 H61D 110 . . ?
C614 C612 H61D 110 . . ?
H61C C612 H61D 108.4 . . ?
C615 C613 O602 112.5(9) . . ?
C615 C613 H61E 109.1 . . ?
O602 C613 H61E 109.1 . . ?
C615 C613 H61F 109.1 . . ?
O602 C613 H61F 109.1 . . ?
H61E C613 H61F 107.8 . . ?
C613 C615 H61G 109.5 . . ?
C613 C615 H61H 109.5 . . ?
H61G C615 H61H 109.5 . . ?
C613 C615 H61I 109.5 . . ?
H61G C615 H61I 109.5 . . ?
H61H C615 H61I 109.5 . . ?
C632 C631 O602 118.5(8) . . ?
C632 C631 H63A 107.7 . . ?
O602 C631 H63A 107.7 . . ?
C632 C631 H63B 107.7 . . ?
O602 C631 H63B 107.7 . . ?
H63A C631 H63B 107.1 . . ?
C631 C632 H63C 109.5 . . ?
C631 C632 H63D 109.5 . . ?
H63C C632 H63D 109.5 . . ?
C631 C632 H63E 109.5 . . ?
H63C C632 H63E 109.5 . . ?
H63D C632 H63E 109.5 . . ?
C612 C614 H61J 109.5 . . ?
C612 C614 H61K 109.5 . . ?
H61J C614 H61K 109.5 . . ?
C612 C614 H61L 109.5 . . ?
H61J C614 H61L 109.5 . . ?
H61K C614 H61L 109.5 . . ?
C617 C616 C624 118.3(3) . . ?
C617 C616 C626 119.8(3) . . ?
C624 C616 C626 121.9(3) . . ?
O603 C617 C616 117.2(3) . . ?
O603 C617 C618 121.2(3) . . ?
C616 C617 C618 121.6(3) . . ?
C619 C618 C617 120.3(3) . . ?
C619 C618 H618 119.9 . . ?
C617 C618 H618 119.9 . . ?
C618 C619 C625 121.4(3) . . ?
C618 C619 H619 119.3 . . ?
C625 C619 H619 119.3 . . ?
C621 C620 C625 118.6(3) . . ?
C621 C620 C126 119.5(3) . . ?
C625 C620 C126 121.9(3) . . ?
O604 C621 C620 116.8(3) . . ?
O604 C621 C622 122.5(3) . . ?
C620 C621 C622 120.8(3) . . ?
C623 C622 C621 121.1(3) . . ?
C623 C622 H622 119.5 . . ?
C621 C622 H622 119.5 . . ?
C622 C623 C624 121.2(3) . . ?
C622 C623 H623 119.4 . . ?
C624 C623 H623 119.4 . . ?
C623 C624 C616 122.1(3) . . ?
C623 C624 C625 117.1(3) . . ?
C616 C624 C625 120.8(3) . . ?
C619 C625 C620 121.6(3) . . ?
C619 C625 C624 117.4(3) . . ?
C620 C625 C624 121.0(3) . . ?
C616 C626 C520 115.7(3) . . ?
C616 C626 H62A 108.3 . . ?
C520 C626 H62A 108.3 . . ?
C616 C626 H62B 108.3 . . ?
C520 C626 H62B 108.3 . . ?
H62A C626 H62B 107.4 . . ?
O603 C627 C629 112.0(4) . . ?
O603 C627 H62C 109.2 . . ?
C629 C627 H62C 109.2 . . ?
O603 C627 H62D 109.2 . . ?
C629 C627 H62D 109.2 . . ?
H62C C627 H62D 107.9 . . ?
O604 C628 C630 106.1(4) . . ?
O604 C628 H62E 110.5 . . ?
C630 C628 H62E 110.5 . . ?
O604 C628 H62F 110.5 . . ?
C630 C628 H62F 110.5 . . ?
H62E C628 H62F 108.7 . . ?
C627 C629 H62G 109.5 . . ?
C627 C629 H62H 109.5 . . ?
H62G C629 H62H 109.5 . . ?
C627 C629 H62I 109.5 . . ?
H62G C629 H62I 109.5 . . ?
H62H C629 H62I 109.5 . . ?
C628 C630 H63F 109.5 . . ?
C628 C630 H63G 109.5 . . ?
H63F C630 H63G 109.5 . . ?
C628 C630 H63H 109.5 . . ?
H63F C630 H63H 109.5 . . ?
H63G C630 H63H 109.5 . . ?
C102 O101 C112 118.0(3) . . ?
C106 O102 C113 119.5(3) . . ?
C117 O103 C127 117.9(3) . . ?
C121 O104 C128 119.2(3) . . ?
C206 O201 C213 117.7(3) . . ?
C202 O210 C212 118.3(3) . . ?
C217 O203 C227 119.5(3) . . ?
C221 O204 C228 117.5(3) . . ?
C302 O301 C312 114.8(2) . . ?
C306 O302 C313 119.2(3) . . ?
C317 O303 C327 115.4(3) . . ?
C321 O304 C328 119.6(3) . . ?
C402 O401 C412 119.0(3) . . ?
C413 O402 C406 122.7(4) . . ?
C417 O403 C727 118.7(3) . . ?
C417 O403 C427 118.7(3) . . ?
C428 O404 C421 116.6(3) . . ?
C502 O501 C512 117.7(3) . . ?
C506 O502 C513 114.5(3) . . ?
C517 O503 C527 119.1(3) . . ?
C521 O504 C528 115.2(3) . . ?
C602 O601 C612 118.0(3) . . ?
C606 O602 C613 123.3(6) . . ?
C606 O602 C631 115.0(5) . . ?
C617 O603 C627 117.7(3) . . ?
C621 O604 C628 119.1(3) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C109 C101 C102 O101 178.4(3) . . . . ?
C111 C101 C102 O101 3.2(5) . . . . ?
C109 C101 C102 C103 -2.1(5) . . . . ?
C111 C101 C102 C103 -177.3(3) . . . . ?
O101 C102 C103 C104 179.9(3) . . . . ?
C101 C102 C103 C104 0.4(5) . . . . ?
C102 C103 C104 C110 0.0(5) . . . . ?
C110 C105 C106 O102 178.6(3) . . . . ?
C211 C105 C106 O102 1.9(4) . . . . ?
C110 C105 C106 C107 -1.8(5) . . . . ?
C211 C105 C106 C107 -178.5(3) . . . . ?
O102 C106 C107 C108 178.5(3) . . . . ?
C105 C106 C107 C108 -1.1(5) . . . . ?
C106 C107 C108 C109 2.0(5) . . . . ?
C107 C108 C109 C101 177.6(3) . . . . ?
C107 C108 C109 C110 0.1(5) . . . . ?
C102 C101 C109 C108 -173.9(3) . . . . ?
C111 C101 C109 C108 1.2(5) . . . . ?
C102 C101 C109 C110 3.5(5) . . . . ?
C111 C101 C109 C110 178.5(3) . . . . ?
C106 C105 C110 C104 -173.5(3) . . . . ?
C211 C105 C110 C104 3.0(5) . . . . ?
C106 C105 C110 C109 4.0(4) . . . . ?
C211 C105 C110 C109 -179.5(3) . . . . ?
C103 C104 C110 C105 178.8(3) . . . . ?
C103 C104 C110 C109 1.2(5) . . . . ?
C108 C109 C110 C105 -3.1(4) . . . . ?
C101 C109 C110 C105 179.4(3) . . . . ?
C108 C109 C110 C104 174.5(3) . . . . ?
C101 C109 C110 C104 -3.0(4) . . . . ?
C102 C101 C111 C605 -126.8(4) . . . . ?
C109 C101 C111 C605 58.2(5) . . . . ?
C124 C116 C117 O103 177.8(3) . . . . ?
C126 C116 C117 O103 -5.6(4) . . . . ?
C124 C116 C117 C118 -3.4(5) . . . . ?
C126 C116 C117 C118 173.3(3) . . . . ?
O103 C117 C118 C119 -176.8(3) . . . . ?
C116 C117 C118 C119 4.5(5) . . . . ?
C117 C118 C119 C125 0.0(5) . . . . ?
C125 C120 C121 O104 177.5(3) . . . . ?
C226 C120 C121 O104 -4.9(4) . . . . ?
C125 C120 C121 C122 -3.3(5) . . . . ?
C226 C120 C121 C122 174.4(3) . . . . ?
O104 C121 C122 C123 -176.4(3) . . . . ?
C120 C121 C122 C123 4.4(5) . . . . ?
C121 C122 C123 C124 0.0(5) . . . . ?
C117 C116 C124 C123 177.4(3) . . . . ?
C126 C116 C124 C123 0.9(5) . . . . ?
C117 C116 C124 C125 -1.9(5) . . . . ?
C126 C116 C124 C125 -178.4(3) . . . . ?
C122 C123 C124 C116 175.6(3) . . . . ?
C122 C123 C124 C125 -5.1(5) . . . . ?
C121 C120 C125 C119 177.3(3) . . . . ?
C226 C120 C125 C119 -0.2(5) . . . . ?
C121 C120 C125 C124 -2.1(5) . . . . ?
C226 C120 C125 C124 -179.6(3) . . . . ?
C118 C119 C125 C120 175.5(3) . . . . ?
C118 C119 C125 C124 -5.1(5) . . . . ?
C116 C124 C125 C120 -174.6(3) . . . . ?
C123 C124 C125 C120 6.1(4) . . . . ?
C116 C124 C125 C119 6.0(4) . . . . ?
C123 C124 C125 C119 -173.3(3) . . . . ?
C117 C116 C126 C620 125.7(3) . . . . ?
C124 C116 C126 C620 -57.8(4) . . . . ?
C209 C201 C202 O210 179.9(3) . . . . ?
C211 C201 C202 O210 3.8(5) . . . . ?
C209 C201 C202 C203 -1.4(5) . . . . ?
C211 C201 C202 C203 -177.5(3) . . . . ?
C201 C202 C203 C204 0.5(5) . . . . ?
O210 C202 C203 C204 179.0(3) . . . . ?
C202 C203 C204 C210 0.4(5) . . . . ?
C210 C205 C206 O201 175.5(3) . . . . ?
C311 C205 C206 O201 -2.4(5) . . . . ?
C210 C205 C206 C207 -1.6(5) . . . . ?
C311 C205 C206 C207 -179.5(3) . . . . ?
C205 C206 C207 C208 0.1(5) . . . . ?
O201 C206 C207 C208 -176.9(3) . . . . ?
C206 C207 C208 C209 0.8(5) . . . . ?
C207 C208 C209 C201 178.4(3) . . . . ?
C207 C208 C209 C210 -0.3(5) . . . . ?
C202 C201 C209 C208 -177.1(3) . . . . ?
C211 C201 C209 C208 -1.1(5) . . . . ?
C202 C201 C209 C210 1.6(5) . . . . ?
C211 C201 C209 C210 177.6(3) . . . . ?
C203 C204 C210 C205 178.9(3) . . . . ?
C203 C204 C210 C209 -0.1(5) . . . . ?
C206 C205 C210 C204 -176.9(3) . . . . ?
C311 C205 C210 C204 1.0(5) . . . . ?
C206 C205 C210 C209 2.1(5) . . . . ?
C311 C205 C210 C209 180.0(3) . . . . ?
C208 C209 C210 C204 177.9(3) . . . . ?
C201 C209 C210 C204 -0.8(4) . . . . ?
C208 C209 C210 C205 -1.1(5) . . . . ?
C201 C209 C210 C205 -179.9(3) . . . . ?
C106 C105 C211 C201 -131.6(3) . . . . ?
C110 C105 C211 C201 51.8(4) . . . . ?
C202 C201 C211 C105 -126.1(4) . . . . ?
C209 C201 C211 C105 57.9(4) . . . . ?
C224 C216 C217 O203 -177.7(3) . . . . ?
C226 C216 C217 O203 -1.1(5) . . . . ?
C224 C216 C217 C218 2.4(6) . . . . ?
C226 C216 C217 C218 179.1(3) . . . . ?
O203 C217 C218 C219 -179.4(4) . . . . ?
C216 C217 C218 C219 0.5(6) . . . . ?
C217 C218 C219 C225 -2.4(6) . . . . ?
C225 C220 C221 O204 -174.0(3) . . . . ?
C326 C220 C221 O204 1.2(5) . . . . ?
C225 C220 C221 C222 2.8(6) . . . . ?
C326 C220 C221 C222 178.0(4) . . . . ?
O204 C221 C222 C223 176.7(4) . . . . ?
C220 C221 C222 C223 0.0(6) . . . . ?
C221 C222 C223 C224 -1.3(6) . . . . ?
C222 C223 C224 C216 -178.1(4) . . . . ?
C222 C223 C224 C225 -0.4(5) . . . . ?
C217 C216 C224 C223 174.3(3) . . . . ?
C226 C216 C224 C223 -2.3(5) . . . . ?
C217 C216 C224 C225 -3.5(5) . . . . ?
C226 C216 C224 C225 180.0(3) . . . . ?
C218 C219 C225 C220 -178.0(3) . . . . ?
C218 C219 C225 C224 1.4(5) . . . . ?
C221 C220 C225 C219 175.0(3) . . . . ?
C326 C220 C225 C219 -0.1(5) . . . . ?
C221 C220 C225 C224 -4.4(5) . . . . ?
C326 C220 C225 C224 -179.5(3) . . . . ?
C223 C224 C225 C219 -176.2(3) . . . . ?
C216 C224 C225 C219 1.6(5) . . . . ?
C223 C224 C225 C220 3.2(5) . . . . ?
C216 C224 C225 C220 -179.0(3) . . . . ?
C217 C216 C226 C120 125.4(4) . . . . ?
C224 C216 C226 C120 -58.1(5) . . . . ?
C121 C120 C226 C216 129.3(3) . . . . ?
C125 C120 C226 C216 -53.1(4) . . . . ?
C309 C301 C302 O301 177.0(2) . . . . ?
C311 C301 C302 O301 0.0(4) . . . . ?
C309 C301 C302 C303 0.2(4) . . . . ?
C311 C301 C302 C303 -176.8(3) . . . . ?
C301 C302 C303 C304 0.2(5) . . . . ?
O301 C302 C303 C304 -176.5(3) . . . . ?
C302 C303 C304 C310 -0.5(5) . . . . ?
C310 C305 C306 O302 175.6(3) . . . . ?
C411 C305 C306 O302 -3.1(4) . . . . ?
C310 C305 C306 C307 -4.7(5) . . . . ?
C411 C305 C306 C307 176.6(3) . . . . ?
C305 C306 C307 C308 3.0(5) . . . . ?
O302 C306 C307 C308 -177.3(3) . . . . ?
C306 C307 C308 C309 1.4(5) . . . . ?
C307 C308 C309 C301 178.5(3) . . . . ?
C307 C308 C309 C310 -3.8(4) . . . . ?
C302 C301 C309 C308 177.2(3) . . . . ?
C311 C301 C309 C308 -5.9(4) . . . . ?
C302 C301 C309 C310 -0.5(4) . . . . ?
C311 C301 C309 C310 176.4(3) . . . . ?
C303 C304 C310 C305 -179.2(3) . . . . ?
C303 C304 C310 C309 0.2(4) . . . . ?
C306 C305 C310 C304 -178.4(3) . . . . ?
C411 C305 C310 C304 0.3(4) . . . . ?
C306 C305 C310 C309 2.2(4) . . . . ?
C411 C305 C310 C309 -179.1(3) . . . . ?
C308 C309 C310 C304 -177.5(3) . . . . ?
C301 C309 C310 C304 0.3(4) . . . . ?
C308 C309 C310 C305 2.0(4) . . . . ?
C301 C309 C310 C305 179.7(3) . . . . ?
C302 C301 C311 C205 -65.2(4) . . . . ?
C309 C301 C311 C205 117.8(3) . . . . ?
C206 C205 C311 C301 -48.1(5) . . . . ?
C210 C205 C311 C301 134.0(3) . . . . ?
C324 C316 C317 O303 -172.6(3) . . . . ?
C326 C316 C317 O303 3.9(4) . . . . ?
C324 C316 C317 C318 3.9(5) . . . . ?
C326 C316 C317 C318 -179.6(3) . . . . ?
C316 C317 C318 C319 -0.1(5) . . . . ?
O303 C317 C318 C319 176.3(3) . . . . ?
C317 C318 C319 C325 -1.5(5) . . . . ?
C325 C320 C321 O304 -177.6(3) . . . . ?
C426 C320 C321 O304 0.3(4) . . . . ?
C325 C320 C321 C322 2.3(5) . . . . ?
C426 C320 C321 C322 -179.8(3) . . . . ?
O304 C321 C322 C323 -178.8(3) . . . . ?
C320 C321 C322 C323 1.3(5) . . . . ?
C321 C322 C323 C324 -3.0(5) . . . . ?
C322 C323 C324 C316 -178.4(3) . . . . ?
C322 C323 C324 C325 0.9(4) . . . . ?
C317 C316 C324 C323 173.3(3) . . . . ?
C326 C316 C324 C323 -3.1(5) . . . . ?
C317 C316 C324 C325 -6.0(4) . . . . ?
C326 C316 C324 C325 177.6(3) . . . . ?
C318 C319 C325 C320 -178.3(3) . . . . ?
C318 C319 C325 C324 -0.6(5) . . . . ?
C321 C320 C325 C319 173.3(3) . . . . ?
C426 C320 C325 C319 -4.5(5) . . . . ?
C321 C320 C325 C324 -4.3(4) . . . . ?
C426 C320 C325 C324 177.9(3) . . . . ?
C323 C324 C325 C319 -175.0(3) . . . . ?
C316 C324 C325 C319 4.4(4) . . . . ?
C323 C324 C325 C320 2.7(4) . . . . ?
C316 C324 C325 C320 -177.9(3) . . . . ?
C221 C220 C326 C316 51.3(5) . . . . ?
C225 C220 C326 C316 -133.7(3) . . . . ?
C317 C316 C326 C220 59.7(4) . . . . ?
C324 C316 C326 C220 -124.0(3) . . . . ?
C409 C401 C402 O401 -179.6(3) . . . . ?
C411 C401 C402 O401 2.4(4) . . . . ?
C409 C401 C402 C403 0.6(5) . . . . ?
C411 C401 C402 C403 -177.4(3) . . . . ?
O401 C402 C403 C404 178.4(3) . . . . ?
C401 C402 C403 C404 -1.8(5) . . . . ?
C402 C403 C404 C410 -0.2(5) . . . . ?
C410 C405 C406 O402 -175.0(3) . . . . ?
C511 C405 C406 O402 7.6(5) . . . . ?
C410 C405 C406 C407 1.4(5) . . . . ?
C511 C405 C406 C407 -175.9(3) . . . . ?
C405 C406 C407 C408 -1.7(6) . . . . ?
O402 C406 C407 C408 174.7(3) . . . . ?
C406 C407 C408 C409 -1.1(5) . . . . ?
C407 C408 C409 C401 -176.9(3) . . . . ?
C407 C408 C409 C410 3.8(5) . . . . ?
C402 C401 C409 C408 -176.6(3) . . . . ?
C411 C401 C409 C408 1.3(5) . . . . ?
C402 C401 C409 C410 2.5(4) . . . . ?
C411 C401 C409 C410 -179.5(3) . . . . ?
C403 C404 C410 C405 -177.9(3) . . . . ?
C403 C404 C410 C409 3.3(5) . . . . ?
C406 C405 C410 C404 -177.3(3) . . . . ?
C511 C405 C410 C404 0.0(5) . . . . ?
C406 C405 C410 C409 1.4(5) . . . . ?
C511 C405 C410 C409 178.7(3) . . . . ?
C408 C409 C410 C404 174.9(3) . . . . ?
C401 C409 C410 C404 -4.4(4) . . . . ?
C408 C409 C410 C405 -4.0(5) . . . . ?
C401 C409 C410 C405 176.8(3) . . . . ?
C306 C305 C411 C401 -116.5(4) . . . . ?
C310 C305 C411 C401 64.8(4) . . . . ?
C402 C401 C411 C305 -122.6(3) . . . . ?
C409 C401 C411 C305 59.5(4) . . . . ?
C424 C416 C417 O403 -178.6(3) . . . . ?
C426 C416 C417 O403 -0.7(5) . . . . ?
C424 C416 C417 C418 -1.1(5) . . . . ?
C426 C416 C417 C418 176.8(3) . . . . ?
O403 C417 C418 C419 -178.6(3) . . . . ?
C416 C417 C418 C419 4.1(6) . . . . ?
C417 C418 C419 C425 -1.7(6) . . . . ?
C425 C420 C421 O404 171.1(3) . . . . ?
C526 C420 C421 O404 -13.2(5) . . . . ?
C425 C420 C421 C422 -5.0(5) . . . . ?
C526 C420 C421 C422 170.8(3) . . . . ?
C420 C421 C422 C423 5.5(5) . . . . ?
O404 C421 C422 C423 -170.7(3) . . . . ?
C421 C422 C423 C424 0.9(5) . . . . ?
C422 C423 C424 C416 175.8(3) . . . . ?
C422 C423 C424 C425 -7.2(5) . . . . ?
C417 C416 C424 C423 172.7(3) . . . . ?
C426 C416 C424 C423 -5.1(5) . . . . ?
C417 C416 C424 C425 -4.2(5) . . . . ?
C426 C416 C424 C425 178.0(3) . . . . ?
C418 C419 C425 C420 178.5(3) . . . . ?
C418 C419 C425 C424 -3.4(5) . . . . ?
C421 C420 C425 C419 176.5(3) . . . . ?
C526 C420 C425 C419 0.9(5) . . . . ?
C421 C420 C425 C424 -1.6(5) . . . . ?
C526 C420 C425 C424 -177.2(3) . . . . ?
C423 C424 C425 C419 -170.7(3) . . . . ?
C416 C424 C425 C419 6.3(5) . . . . ?
C423 C424 C425 C420 7.5(5) . . . . ?
C416 C424 C425 C420 -175.5(3) . . . . ?
C417 C416 C426 C320 125.9(4) . . . . ?
C424 C416 C426 C320 -56.3(5) . . . . ?
C321 C320 C426 C416 120.3(4) . . . . ?
C325 C320 C426 C416 -61.9(4) . . . . ?
C509 C501 C502 O501 177.7(3) . . . . ?
C511 C501 C502 O501 1.6(5) . . . . ?
C509 C501 C502 C503 -2.5(5) . . . . ?
C511 C501 C502 C503 -178.6(3) . . . . ?
O501 C502 C503 C504 -179.7(3) . . . . ?
C501 C502 C503 C504 0.5(5) . . . . ?
C502 C503 C504 C510 1.5(5) . . . . ?
C510 C505 C506 C507 -2.4(6) . . . . ?
C611 C505 C506 C507 -179.4(4) . . . . ?
C510 C505 C506 O502 173.3(3) . . . . ?
C611 C505 C506 O502 -3.7(6) . . . . ?
C505 C506 C507 C508 0.8(7) . . . . ?
O502 C506 C507 C508 -174.8(4) . . . . ?
C506 C507 C508 C509 0.4(6) . . . . ?
C507 C508 C509 C501 177.8(4) . . . . ?
C507 C508 C509 C510 0.0(5) . . . . ?
C502 C501 C509 C508 -175.2(3) . . . . ?
C511 C501 C509 C508 0.9(5) . . . . ?
C502 C501 C509 C510 2.5(5) . . . . ?
C511 C501 C509 C510 178.5(3) . . . . ?
C503 C504 C510 C505 177.3(3) . . . . ?
C503 C504 C510 C509 -1.4(5) . . . . ?
C506 C505 C510 C504 -175.9(4) . . . . ?
C611 C505 C510 C504 1.1(5) . . . . ?
C506 C505 C510 C509 2.8(5) . . . . ?
C611 C505 C510 C509 179.8(3) . . . . ?
C508 C509 C510 C504 177.1(3) . . . . ?
C501 C509 C510 C504 -0.6(5) . . . . ?
C508 C509 C510 C505 -1.6(5) . . . . ?
C501 C509 C510 C505 -179.4(3) . . . . ?
C502 C501 C511 C405 -125.5(4) . . . . ?
C509 C501 C511 C405 58.4(5) . . . . ?
C406 C405 C511 C501 -128.1(4) . . . . ?
C410 C405 C511 C501 54.6(5) . . . . ?
C524 C516 C517 O503 -178.9(3) . . . . ?
C526 C516 C517 O503 -2.8(4) . . . . ?
C524 C516 C517 C518 1.5(5) . . . . ?
C526 C516 C517 C518 177.7(3) . . . . ?
O503 C517 C518 C519 -177.8(3) . . . . ?
C516 C517 C518 C519 1.7(5) . . . . ?
C517 C518 C519 C525 -2.2(5) . . . . ?
C525 C520 C521 O504 -174.2(3) . . . . ?
C626 C520 C521 O504 3.3(4) . . . . ?
C525 C520 C521 C522 2.3(4) . . . . ?
C626 C520 C521 C522 179.8(3) . . . . ?
C520 C521 C522 C523 1.3(5) . . . . ?
O504 C521 C522 C523 177.8(3) . . . . ?
C521 C522 C523 C524 -1.9(5) . . . . ?
C517 C516 C524 C523 174.3(3) . . . . ?
C526 C516 C524 C523 -1.7(4) . . . . ?
C517 C516 C524 C525 -4.3(4) . . . . ?
C526 C516 C524 C525 179.7(3) . . . . ?
C522 C523 C524 C516 -179.8(3) . . . . ?
C522 C523 C524 C525 -1.2(4) . . . . ?
C518 C519 C525 C520 179.8(3) . . . . ?
C518 C519 C525 C524 -0.5(4) . . . . ?
C521 C520 C525 C519 174.3(3) . . . . ?
C626 C520 C525 C519 -3.1(4) . . . . ?
C521 C520 C525 C524 -5.3(4) . . . . ?
C626 C520 C525 C524 177.2(3) . . . . ?
C516 C524 C525 C519 3.8(4) . . . . ?
C523 C524 C525 C519 -174.9(3) . . . . ?
C516 C524 C525 C520 -176.5(3) . . . . ?
C523 C524 C525 C520 4.8(4) . . . . ?
C517 C516 C526 C420 124.3(4) . . . . ?
C524 C516 C526 C420 -59.7(4) . . . . ?
C421 C420 C526 C516 130.5(4) . . . . ?
C425 C420 C526 C516 -54.0(5) . . . . ?
C609 C601 C602 O601 178.5(3) . . . . ?
C611 C601 C602 O601 -0.1(5) . . . . ?
C609 C601 C602 C603 0.9(6) . . . . ?
C611 C601 C602 C603 -177.8(4) . . . . ?
O601 C602 C603 C604 -180.0(3) . . . . ?
C601 C602 C603 C604 -2.5(6) . . . . ?
C602 C603 C604 C610 1.1(6) . . . . ?
C101 C111 C605 C606 -123.3(4) . . . . ?
C101 C111 C605 C610 59.6(5) . . . . ?
C610 C605 C606 C607 -0.5(6) . . . . ?
C111 C605 C606 C607 -177.7(4) . . . . ?
C610 C605 C606 O602 -177.2(3) . . . . ?
C111 C605 C606 O602 5.6(6) . . . . ?
C605 C606 C607 C608 -0.5(7) . . . . ?
O602 C606 C607 C608 176.2(4) . . . . ?
C606 C607 C608 C609 -0.2(7) . . . . ?
C602 C601 C609 C608 -178.5(3) . . . . ?
C611 C601 C609 C608 0.1(6) . . . . ?
C602 C601 C609 C610 2.0(6) . . . . ?
C611 C601 C609 C610 -179.4(4) . . . . ?
C607 C608 C609 C601 -177.7(4) . . . . ?
C607 C608 C609 C610 1.7(6) . . . . ?
C603 C604 C610 C605 -178.4(3) . . . . ?
C603 C604 C610 C609 1.7(5) . . . . ?
C606 C605 C610 C604 -177.8(3) . . . . ?
C111 C605 C610 C604 -0.7(5) . . . . ?
C606 C605 C610 C609 2.1(5) . . . . ?
C111 C605 C610 C609 179.3(3) . . . . ?
C601 C609 C610 C604 -3.3(5) . . . . ?
C608 C609 C610 C604 177.2(3) . . . . ?
C601 C609 C610 C605 176.8(3) . . . . ?
C608 C609 C610 C605 -2.7(5) . . . . ?
C602 C601 C611 C505 -55.6(5) . . . . ?
C609 C601 C611 C505 125.8(4) . . . . ?
C506 C505 C611 C601 -53.6(6) . . . . ?
C510 C505 C611 C601 129.5(4) . . . . ?
C624 C616 C617 O603 -178.1(3) . . . . ?
C626 C616 C617 O603 2.1(5) . . . . ?
C624 C616 C617 C618 0.2(5) . . . . ?
C626 C616 C617 C618 -179.6(3) . . . . ?
O603 C617 C618 C619 -179.1(3) . . . . ?
C616 C617 C618 C619 2.7(6) . . . . ?
C617 C618 C619 C625 -1.3(6) . . . . ?
C116 C126 C620 C621 122.7(3) . . . . ?
C116 C126 C620 C625 -60.5(4) . . . . ?
C625 C620 C621 O604 -178.9(3) . . . . ?
C126 C620 C621 O604 -1.9(5) . . . . ?
C625 C620 C621 C622 1.2(5) . . . . ?
C126 C620 C621 C622 178.2(3) . . . . ?
O604 C621 C622 C623 -178.2(3) . . . . ?
C620 C621 C622 C623 1.7(5) . . . . ?
C621 C622 C623 C624 -0.6(5) . . . . ?
C622 C623 C624 C616 177.2(3) . . . . ?
C622 C623 C624 C625 -3.2(5) . . . . ?
C617 C616 C624 C623 175.2(3) . . . . ?
C626 C616 C624 C623 -5.1(5) . . . . ?
C617 C616 C624 C625 -4.4(5) . . . . ?
C626 C616 C624 C625 175.3(3) . . . . ?
C618 C619 C625 C620 177.2(3) . . . . ?
C618 C619 C625 C624 -2.8(5) . . . . ?
C621 C620 C625 C619 174.9(3) . . . . ?
C126 C620 C625 C619 -2.0(5) . . . . ?
C621 C620 C625 C624 -5.2(5) . . . . ?
C126 C620 C625 C624 178.0(3) . . . . ?
C623 C624 C625 C619 -173.9(3) . . . . ?
C616 C624 C625 C619 5.7(5) . . . . ?
C623 C624 C625 C620 6.1(5) . . . . ?
C616 C624 C625 C620 -174.3(3) . . . . ?
C617 C616 C626 C520 51.7(4) . . . . ?
C624 C616 C626 C520 -128.0(3) . . . . ?
C521 C520 C626 C616 51.2(4) . . . . ?
C525 C520 C626 C616 -131.4(3) . . . . ?
C101 C102 O101 C112 -160.2(3) . . . . ?
C103 C102 O101 C112 20.3(4) . . . . ?
C114 C112 O101 C102 162.4(3) . . . . ?
C105 C106 O102 C113 -170.1(3) . . . . ?
C107 C106 O102 C113 10.3(5) . . . . ?
C115 C113 O102 C106 170.2(3) . . . . ?
C116 C117 O103 C127 175.4(3) . . . . ?
C118 C117 O103 C127 -3.3(5) . . . . ?
C129 C127 O103 C117 -178.8(4) . . . . ?
C120 C121 O104 C128 -154.8(3) . . . . ?
C122 C121 O104 C128 26.0(5) . . . . ?
C130 C128 O104 C121 157.9(3) . . . . ?
C205 C206 O201 C213 145.4(4) . . . . ?
C207 C206 O201 C213 -37.5(5) . . . . ?
C215 C213 O201 C206 -173.8(4) . . . . ?
C201 C202 O210 C212 -171.0(3) . . . . ?
C203 C202 O210 C212 10.3(5) . . . . ?
C214 C212 O210 C202 170.6(3) . . . . ?
C216 C217 O203 C227 170.6(3) . . . . ?
C218 C217 O203 C227 -9.5(6) . . . . ?
C229 C227 O203 C217 -172.8(3) . . . . ?
C220 C221 O204 C228 -142.1(4) . . . . ?
C222 C221 O204 C228 41.1(6) . . . . ?
C230 C228 O204 C221 160.6(4) . . . . ?
C301 C302 O301 C312 118.7(3) . . . . ?
C303 C302 O301 C312 -64.5(4) . . . . ?
C314 C312 O301 C302 -171.2(3) . . . . ?
C305 C306 O302 C313 -178.9(3) . . . . ?
C307 C306 O302 C313 1.4(5) . . . . ?
C315 C313 O302 C306 172.2(3) . . . . ?
C316 C317 O303 C327 -126.2(4) . . . . ?
C318 C317 O303 C327 57.3(4) . . . . ?
C329 C327 O303 C317 173.7(4) . . . . ?
C320 C321 O304 C328 -178.6(3) . . . . ?
C322 C321 O304 C328 1.5(5) . . . . ?
C330 C328 O304 C321 79.5(4) . . . . ?
C401 C402 O401 C412 172.6(3) . . . . ?
C403 C402 O401 C412 -7.6(4) . . . . ?
C414 C412 O401 C402 -174.3(3) . . . . ?
C415 C413 O402 C406 62.5(6) . . . . ?
C405 C406 O402 C413 -147.8(5) . . . . ?
C407 C406 O402 C413 35.6(6) . . . . ?
C418 C417 O403 C727 7.3(6) . . . . ?
C416 C417 O403 C727 -175.2(4) . . . . ?
C418 C417 O403 C427 7.3(6) . . . . ?
C416 C417 O403 C427 -175.2(4) . . . . ?
C729 C727 O403 C417 170.4(6) . . . . ?
C429 C427 O403 C417 79.8(6) . . . . ?
C430 C428 O404 C421 177.4(4) . . . . ?
C420 C421 O404 C428 112.2(4) . . . . ?
C422 C421 O404 C428 -71.7(5) . . . . ?
C501 C502 O501 C512 -171.1(3) . . . . ?
C503 C502 O501 C512 9.1(5) . . . . ?
C514 C512 O501 C502 174.2(3) . . . . ?
C505 C506 O502 C513 123.0(4) . . . . ?
C507 C506 O502 C513 -61.1(5) . . . . ?
C515 C513 O502 C506 -176.7(4) . . . . ?
C516 C517 O503 C527 -179.3(3) . . . . ?
C518 C517 O503 C527 0.2(5) . . . . ?
C529 C527 O503 C517 174.7(3) . . . . ?
C520 C521 O504 C528 -125.9(4) . . . . ?
C522 C521 O504 C528 57.5(4) . . . . ?
C530 C528 O504 C521 175.0(3) . . . . ?
C601 C602 O601 C612 158.1(4) . . . . ?
C603 C602 O601 C612 -24.2(5) . . . . ?
C614 C612 O601 C602 -164.9(4) . . . . ?
C607 C606 O602 C613 14.2(8) . . . . ?
C605 C606 O602 C613 -169.0(6) . . . . ?
C607 C606 O602 C631 79.9(6) . . . . ?
C605 C606 O602 C631 -103.4(5) . . . . ?
C615 C613 O602 C606 79.2(11) . . . . ?
C632 C631 O602 C606 75.3(9) . . . . ?
C616 C617 O603 C627 -143.1(4) . . . . ?
C618 C617 O603 C627 38.6(5) . . . . ?
C629 C627 O603 C617 163.6(4) . . . . ?
C620 C621 O604 C628 -171.4(4) . . . . ?
C622 C621 O604 C628 8.5(5) . . . . ?
C630 C628 O604 C621 176.1(4) . . . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane/dichloromethane'
_refine_special_details          SQUEEZE,SQUEEZE
####################################################################### 
# 
# 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_platon_tw_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2025585'
loop_
_audit_author_name
_audit_author_address
'Silvano Geremia'
;University of Trieste
Italy
;
_audit_update_record             
;
2020-09-21 deposited with the CCDC.	2021-06-03 downloaded from the CCDC.
;

_audit_creation_date             2020-07-31T11:44:21-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_moiety         'C102  H120  O12, C7 H8'
_chemical_formula_sum            'C109 H128 O12'
_chemical_formula_weight         1630.11

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   13.308(9)
_cell_length_b                   30.108(18)
_cell_length_c                   23.23(3)
_cell_angle_alpha                90
_cell_angle_beta                 104.36(16)
_cell_angle_gamma                90
_cell_volume                     9017(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    7807
_cell_measurement_theta_min      1.332
_cell_measurement_theta_max      22.938
_cell_measurement_wavelength     0.7

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

_exptl_crystal_description       prismatic
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3512

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

_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   none
_shelx_estimated_absorpt_T_min   0.992
_shelx_estimated_absorpt_T_max   0.998

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device       'Area Detector'
_diffrn_measurement_device_type  'Dectris Pilatus 2M'
_diffrn_measurement_method       'Rotating Crystal'
_diffrn_reflns_av_unetI/netI     0.0625
_diffrn_reflns_number            6384
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.332
_diffrn_reflns_theta_max         22.938
_diffrn_reflns_theta_full        22.938
_diffrn_reflns_av_R_equivalents  0.052
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.983
_reflns_Friedel_coverage         0
_reflns_number_total             6384
_reflns_number_gt                4117
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2006)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'

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

_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom

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

_shelx_SHELXL_version_number     2018/3
_refine_special_details          
;Refined as a 2-component twin.

2-axis (   0   0   1 ) [   2   0   5 ], Angle () [] =  1.12 Deg, Freq =    73
        *************
(-1.000    0.000    0.000)   (h1)   (h2)                   Nr Overlap =  2013
( 0.000   -1.000    0.000) * (k1) = (k2)                         BASF =  0.37
( 0.866    0.000    1.000)   (l1)   (l2)                        DEL-R =-0.062,Twin,Twin
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1699P)²+24.1533P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         6384
_refine_ls_number_parameters     569
_refine_ls_number_restraints     84
_refine_ls_number_constraints    0
_refine_ls_R_factor_all          0.1362
_refine_ls_R_factor_gt           0.0912
_refine_ls_wR_factor_ref         0.2983
_refine_ls_wR_factor_gt          0.2549
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_restrained_S_all      1.034
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.401
_refine_diff_density_min         -0.462
_refine_diff_density_rms         0.089

#----------------------------------------------------------------------------#
#                   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 0.0031 0.0016 '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'
O O 0.0109 0.0061 '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
O101 O 0.3702(3) 0.61582(12) 0.53469(17) 0.0377(10) Uani 1 1 d . . . . .
O102 O 0.5908(3) 0.37931(12) 0.61884(17) 0.0396(10) Uani 1 1 d . . . . .
C101 C 0.4799(4) 0.55994(18) 0.5859(2) 0.0330(13) Uani 1 1 d . . . . .
C102 C 0.3929(4) 0.57095(18) 0.5416(2) 0.0336(13) Uani 1 1 d . . . . .
C103 C 0.3307(4) 0.53837(19) 0.5062(3) 0.0376(14) Uani 1 1 d . . . . .
H103 H 0.271317 0.546787 0.476169 0.045 Uiso 1 1 calc R U . . .
C104 C 0.3564(4) 0.49487(18) 0.5154(2) 0.0350(13) Uani 1 1 d . . . . .
H104 H 0.313751 0.473279 0.491201 0.042 Uiso 1 1 calc R U . . .
C105 C 0.4705(4) 0.43424(18) 0.5697(2) 0.0356(13) Uani 1 1 d . . . . .
C106 C 0.5593(4) 0.42361(18) 0.6121(2) 0.0356(13) Uani 1 1 d . . . . .
C107 C 0.6220(4) 0.45670(18) 0.6461(2) 0.0366(14) Uani 1 1 d . . . . .
H107 H 0.682895 0.448338 0.675113 0.044 Uiso 1 1 calc R U . . .
C108 C 0.5967(4) 0.50038(19) 0.6381(2) 0.0358(14) Uani 1 1 d . . . . .
H108 H 0.640017 0.522049 0.661783 0.043 Uiso 1 1 calc R U . . .
C109 C 0.5068(4) 0.51419(18) 0.5950(2) 0.0321(13) Uani 1 1 d . . . . .
C110 C 0.4439(4) 0.48017(18) 0.5594(2) 0.0323(13) Uani 1 1 d . . . . .
C111 C 0.5466(4) 0.59648(18) 0.6206(2) 0.0341(13) Uani 1 1 d . . . . .
H11A H 0.613937 0.59605 0.609698 0.041 Uiso 1 1 calc R U . . .
H11B H 0.512903 0.625181 0.606669 0.041 Uiso 1 1 calc R U . . .
C112 C 0.2751(5) 0.6290(2) 0.4936(3) 0.0453(15) Uani 1 1 d . . . . .
H11C H 0.215866 0.61236 0.50166 0.054 Uiso 1 1 calc R U . . .
H11D H 0.278575 0.62278 0.452315 0.054 Uiso 1 1 calc R U . . .
C113 C 0.5989(6) 0.3603(2) 0.6767(3) 0.0499(17) Uani 1 1 d . . . . .
H11E H 0.530773 0.361811 0.686616 0.06 Uiso 1 1 calc R U . . .
H11F H 0.649695 0.377286 0.707048 0.06 Uiso 1 1 calc R U . . .
C114 C 0.2618(5) 0.6783(2) 0.5021(3) 0.0510(17) Uani 1 1 d . . . . .
H11G H 0.323219 0.694008 0.495422 0.061 Uiso 1 1 calc R U . . .
H11H H 0.200383 0.688708 0.471729 0.061 Uiso 1 1 calc R U . . .
C115 C 0.6328(5) 0.3131(2) 0.6766(3) 0.0508(17) Uani 1 1 d . . . . .
H11I H 0.585673 0.297058 0.64348 0.061 Uiso 1 1 calc R U . . .
H11J H 0.62857 0.298727 0.714259 0.061 Uiso 1 1 calc R U . . .
C116 C 0.2486(6) 0.6906(2) 0.5629(3) 0.0582(19) Uani 1 1 d . . . . .
H11K H 0.191853 0.673154 0.571493 0.087 Uiso 1 1 calc R U . . .
H11L H 0.232357 0.722289 0.563639 0.087 Uiso 1 1 calc R U . . .
H11M H 0.312995 0.684286 0.592907 0.087 Uiso 1 1 calc R U . . .
C117 C 0.7435(7) 0.3099(3) 0.6699(4) 0.091(3) Uani 1 1 d . . . . .
H11N H 0.747992 0.324426 0.632822 0.137 Uiso 1 1 calc R U . . .
H11O H 0.763127 0.278607 0.668864 0.137 Uiso 1 1 calc R U . . .
H11P H 0.790668 0.324666 0.703576 0.137 Uiso 1 1 calc R U . . .
O201 O 0.2933(3) 0.41598(12) 0.61353(17) 0.0392(10) Uani 1 1 d . . . . .
O202 O 0.7461(3) 0.59435(13) 0.68971(17) 0.0411(10) Uani 1 1 d . . . . .
C201 C 0.3740(4) 0.36084(18) 0.5683(2) 0.0340(13) Uani 1 1 d . . . . .
C202 C 0.3180(4) 0.37143(17) 0.6099(3) 0.0337(13) Uani 1 1 d . . . . .
C203 C 0.2858(4) 0.33844(19) 0.6439(3) 0.0381(14) Uani 1 1 d . . . . .
H203 H 0.24914 0.3465 0.67262 0.046 Uiso 1 1 calc R U . . .
C204 C 0.3068(5) 0.29463(19) 0.6361(3) 0.0387(14) Uani 1 1 d . . . . .
H204 H 0.284181 0.272703 0.659452 0.046 Uiso 1 1 calc R U . . .
C205 C 0.3829(5) 0.23556(17) 0.5858(2) 0.0361(14) Uani 1 1 d . . . . .
C206 C 0.4388(5) 0.2256(2) 0.5444(3) 0.0450(16) Uani 1 1 d . . . . .
C207 C 0.4705(5) 0.2584(2) 0.5106(3) 0.0503(17) Uani 1 1 d . . . . .
H207 H 0.507381 0.250155 0.482066 0.06 Uiso 1 1 calc R U . . .
C208 C 0.4501(5) 0.3013(2) 0.5175(3) 0.0425(15) Uani 1 1 d . . . . .
H208 H 0.473283 0.322925 0.493837 0.051 Uiso 1 1 calc R U . . .
C209 C 0.3946(4) 0.31548(18) 0.5593(2) 0.0330(13) Uani 1 1 d . . . . .
C210 C 0.3614(4) 0.28133(17) 0.5941(2) 0.0320(13) Uani 1 1 d . . . . .
C211 C 0.4070(5) 0.39762(19) 0.5330(3) 0.0373(13) Uani 1 1 d . . . . .
H21A H 0.344018 0.411013 0.50685 0.045 Uiso 1 1 calc R U . . .
H21B H 0.448033 0.384502 0.507057 0.045 Uiso 1 1 calc R U . . .
C212 C 0.2965(7) 0.4331(2) 0.6714(3) 0.064(2) Uani 1 1 d . . . . .
H21C H 0.364097 0.426017 0.699037 0.077 Uiso 1 1 calc R U . . .
H21D H 0.240826 0.419488 0.68692 0.077 Uiso 1 1 calc R U . . .
C213 C 0.4210(7) 0.1613(2) 0.4854(3) 0.070(2) Uani 1 1 d . . . . .
H21E H 0.44102 0.178359 0.453543 0.085 Uiso 1 1 calc R U . . .
H21F H 0.344684 0.16373 0.478448 0.085 Uiso 1 1 calc R U . . .
C214 C 0.2817(6) 0.4828(2) 0.6662(3) 0.0566(19) Uani 1 1 d . . . . .
H21G H 0.285325 0.495172 0.706106 0.068 Uiso 1 1 calc R U . . .
H21H H 0.339445 0.495827 0.651884 0.068 Uiso 1 1 calc R U . . .
C215 C 0.4457(9) 0.1161(3) 0.4791(5) 0.120(5) Uani 1 1 d . . . . .
H21I H 0.379111 0.10167 0.459506 0.144 Uiso 1 1 calc R U . . .
H21J H 0.487918 0.115853 0.44952 0.144 Uiso 1 1 calc R U . . .
C216 C 0.1803(7) 0.4966(3) 0.6247(4) 0.083(3) Uani 1 1 d . . . . .
H21K H 0.176417 0.484937 0.584797 0.125 Uiso 1 1 calc R U . . .
H21L H 0.175964 0.529097 0.623074 0.125 Uiso 1 1 calc R U . . .
H21M H 0.122517 0.484749 0.639195 0.125 Uiso 1 1 calc R U . . .
C217 C 0.4952(9) 0.0863(3) 0.5236(4) 0.094(3) Uani 1 1 d . . . . .
H21N H 0.546743 0.102351 0.553936 0.141 Uiso 1 1 calc R U . . .
H21O H 0.529864 0.063101 0.506038 0.141 Uiso 1 1 calc R U . . .
H21P H 0.443737 0.072753 0.541808 0.141 Uiso 1 1 calc R U . . .
O301 O 0.2025(3) 0.20343(13) 0.68712(18) 0.0459(11) Uani 1 1 d . . . . .
O302 O 0.4644(4) 0.18125(14) 0.53766(19) 0.0612(14) Uani 1 1 d . . . . .
C301 C 0.3783(5) 0.19836(17) 0.6868(3) 0.0420(15) Uani 1 1 d . . . . .
C302 C 0.3044(5) 0.19877(19) 0.7194(3) 0.0428(15) Uani 1 1 d . . . . .
C303 C 0.3320(5) 0.19562(19) 0.7818(3) 0.0412(15) Uani 1 1 d . . . . .
H303 H 0.279558 0.194342 0.802975 0.049 Uiso 1 1 calc R U . . .
C304 C 0.4348(5) 0.19437(18) 0.8121(3) 0.0417(15) Uani 1 1 d . . . . .
H304 H 0.452272 0.191797 0.854208 0.05 Uiso 1 1 calc R U . . .
C305 C 0.5689(4) 0.59596(17) 0.6874(2) 0.0324(13) Uani 1 1 d . . . . .
C306 C 0.6712(4) 0.59579(18) 0.7213(3) 0.0347(13) Uani 1 1 d . . . . .
C307 C 0.6953(4) 0.59757(17) 0.7837(3) 0.0350(14) Uani 1 1 d . . . . .
H307 H 0.765811 0.5982 0.805623 0.042 Uiso 1 1 calc R U . . .
C308 C 0.6181(4) 0.59840(16) 0.8132(3) 0.0324(13) Uani 1 1 d . . . . .
H308 H 0.636014 0.600132 0.85537 0.039 Uiso 1 1 calc R U . . .
C309 C 0.5147(5) 0.19683(18) 0.7822(3) 0.0407(15) Uani 1 1 d . . . . .
C310 C 0.4885(4) 0.59671(16) 0.7180(2) 0.0316(13) Uani 1 1 d . . . . .
C311 C 0.3437(5) 0.19843(19) 0.6191(3) 0.0432(15) Uani 1 1 d . . . . .
H31A H 0.365078 0.169815 0.60483 0.052 Uiso 1 1 calc R U . . .
H31B H 0.266934 0.199252 0.60763 0.052 Uiso 1 1 calc R U . . .
C312 C 0.1222(5) 0.2093(2) 0.7178(3) 0.0460(16) Uani 1 1 d . . . . .
H31C H 0.140613 0.233528 0.747393 0.055 Uiso 1 1 calc R U . . .
H31D H 0.112133 0.181642 0.738774 0.055 Uiso 1 1 calc R U . . .
C313 C 0.8487(4) 0.5801(2) 0.7197(3) 0.0391(14) Uani 1 1 d . . . . .
H31E H 0.845296 0.553235 0.743654 0.047 Uiso 1 1 calc R U . . .
H31F H 0.884905 0.603803 0.7465 0.047 Uiso 1 1 calc R U . . .
C314 C 0.0242(5) 0.2209(2) 0.6708(3) 0.0503(16) Uani 1 1 d . . . . .
H31G H 0.018498 0.201081 0.636183 0.06 Uiso 1 1 calc R U . . .
H31H H -0.036699 0.215313 0.687167 0.06 Uiso 1 1 calc R U . . .
C315 C 0.9058(4) 0.5701(2) 0.6726(3) 0.0451(15) Uani 1 1 d . . . . .
H31I H 0.977195 0.560472 0.692175 0.054 Uiso 1 1 calc R U . . .
H31J H 0.910824 0.597693 0.650269 0.054 Uiso 1 1 calc R U . . .
C316 C 0.0213(6) 0.2684(2) 0.6503(3) 0.0596(19) Uani 1 1 d . . . . .
H31K H 0.027823 0.288305 0.68445 0.089 Uiso 1 1 calc R U . . .
H31L H -0.044608 0.274178 0.621293 0.089 Uiso 1 1 calc R U . . .
H31M H 0.078872 0.273758 0.631805 0.089 Uiso 1 1 calc R U . . .
C317 C 0.8539(7) 0.5344(4) 0.6291(4) 0.098(3) Uani 1 1 d . . . . .
H31N H 0.84 0.508289 0.6511 0.147 Uiso 1 1 calc R U . . .
H31O H 0.899844 0.52599 0.603777 0.147 Uiso 1 1 calc R U . . .
H31P H 0.78847 0.545812 0.604245 0.147 Uiso 1 1 calc R U . . .
C C 0.0844(10) 0.3990(4) 0.8554(4) 0.070(5) Uani 0.5 1 d G U P A -1
H0A H 0.058975 0.421882 0.878315 0.106 Uiso 0.5 1 calc R U P A -1
H0B H 0.063902 0.369646 0.866573 0.106 Uiso 0.5 1 calc R U P A -1
H0C H 0.160196 0.400689 0.863788 0.106 Uiso 0.5 1 calc R U P A -1
C1 C 0.0363(6) 0.4069(3) 0.7870(4) 0.151(10) Uani 0.5 1 d G U P A -1
C2 C 0.0564(10) 0.3805(4) 0.7421(5) 0.153(9) Uani 0.5 1 d G U P A -1
H2 H 0.103153 0.356184 0.751791 0.184 Uiso 0.5 1 calc R U P A -1
C3 C 0.0080(12) 0.3895(5) 0.6830(5) 0.102(7) Uani 0.5 1 d G U P A -1
H3 H 0.02176 0.371372 0.652369 0.122 Uiso 0.5 1 calc R U P A -1
C4 C -0.0604(10) 0.4250(5) 0.6688(4) 0.143(9) Uani 0.5 1 d G U P A -1
H4 H -0.093433 0.431153 0.628485 0.171 Uiso 0.5 1 calc R U P A -1
C5 C -0.0805(9) 0.4515(4) 0.7137(4) 0.152(9) Uani 0.5 1 d G U P A -1
H5 H -0.127233 0.475747 0.704022 0.183 Uiso 0.5 1 calc R U P A -1
C6 C -0.0321(7) 0.4425(3) 0.7728(4) 0.047(3) Uani 0.5 1 d G U P A -1
H6 H -0.04584 0.46056 0.803444 0.056 Uiso 0.5 1 calc R U P A -1



#----------------------------------------------------------------------------#
#                   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
O101 C102 1.385(7) . ?
O101 C112 1.438(7) . ?
O102 C106 1.395(7) . ?
O102 C113 1.440(7) . ?
C101 C102 1.385(8) . ?
C101 C109 1.426(8) . ?
C101 C111 1.514(8) . ?
C102 C103 1.409(8) . ?
C103 C104 1.357(8) . ?
C103 H103 0.95 . ?
C104 C110 1.416(8) . ?
C104 H104 0.95 . ?
C105 C106 1.376(8) . ?
C105 C110 1.433(8) . ?
C105 C211 1.517(8) . ?
C106 C107 1.409(8) . ?
C107 C108 1.359(8) . ?
C107 H107 0.95 . ?
C108 C109 1.420(8) . ?
C108 H108 0.95 . ?
C109 C110 1.445(8) . ?
C111 C305 1.508(8) . ?
C111 H11A 0.99 . ?
C111 H11B 0.99 . ?
C112 C114 1.513(9) . ?
C112 H11C 0.99 . ?
C112 H11D 0.99 . ?
C113 C115 1.491(8) . ?
C113 H11E 0.99 . ?
C113 H11F 0.99 . ?
C114 C116 1.511(10) . ?
C114 H11G 0.99 . ?
C114 H11H 0.99 . ?
C115 C117 1.523(11) . ?
C115 H11I 0.99 . ?
C115 H11J 0.99 . ?
C116 H11K 0.98 . ?
C116 H11L 0.98 . ?
C116 H11M 0.98 . ?
C117 H11N 0.98 . ?
C117 H11O 0.98 . ?
C117 H11P 0.98 . ?
O201 C202 1.388(6) . ?
O201 C212 1.429(8) . ?
O202 C306 1.378(7) . ?
O202 C313 1.435(7) . ?
C201 C202 1.396(8) . ?
C201 C209 1.419(8) . ?
C201 C211 1.507(8) . ?
C202 C203 1.401(8) . ?
C203 C204 1.370(8) . ?
C203 H203 0.95 . ?
C204 C210 1.411(8) . ?
C204 H204 0.95 . ?
C205 C206 1.388(9) . ?
C205 C210 1.430(7) . ?
C205 C311 1.523(8) . ?
C206 C207 1.391(9) . ?
C206 O302 1.395(7) . ?
C207 C208 1.339(9) . ?
C207 H207 0.95 . ?
C208 C209 1.423(8) . ?
C208 H208 0.95 . ?
C209 C210 1.444(8) . ?
C211 H21A 0.99 . ?
C211 H21B 0.99 . ?
C212 C214 1.511(9) . ?
C212 H21C 0.99 . ?
C212 H21D 0.99 . ?
C213 O302 1.349(8) . ?
C213 C215 1.419(11) . ?
C213 H21E 0.99 . ?
C213 H21F 0.99 . ?
C214 C216 1.510(11) . ?
C214 H21G 0.99 . ?
C214 H21H 0.99 . ?
C215 C217 1.401(12) . ?
C215 H21I 0.99 . ?
C215 H21J 0.99 . ?
C216 H21K 0.98 . ?
C216 H21L 0.98 . ?
C216 H21M 0.98 . ?
C217 H21N 0.98 . ?
C217 H21O 0.98 . ?
C217 H21P 0.98 . ?
O301 C302 1.384(8) . ?
O301 C312 1.435(8) . ?
C301 C302 1.383(9) . ?
C301 C309 1.429(9) 2_656 ?
C301 C311 1.524(8) . ?
C302 C303 1.407(8) . ?
C303 C304 1.374(9) . ?
C303 H303 0.95 . ?
C304 C309 1.410(9) . ?
C304 H304 0.95 . ?
C305 C306 1.394(8) . ?
C305 C310 1.423(8) . ?
C306 C307 1.405(8) . ?
C307 C308 1.369(8) . ?
C307 H307 0.95 . ?
C308 C310 1.426(8) 2_656 ?
C308 H308 0.95 . ?
C309 C309 1.448(12) 2_656 ?
C310 C310 1.442(11) 2_656 ?
C311 H31A 0.99 . ?
C311 H31B 0.99 . ?
C312 C314 1.520(9) . ?
C312 H31C 0.99 . ?
C312 H31D 0.99 . ?
C313 C315 1.509(9) . ?
C313 H31E 0.99 . ?
C313 H31F 0.99 . ?
C314 C316 1.506(9) . ?
C314 H31G 0.99 . ?
C314 H31H 0.99 . ?
C315 C317 1.520(10) . ?
C315 H31I 0.99 . ?
C315 H31J 0.99 . ?
C316 H31K 0.98 . ?
C316 H31L 0.98 . ?
C316 H31M 0.98 . ?
C317 H31N 0.98 . ?
C317 H31O 0.98 . ?
C317 H31P 0.98 . ?
C C1 1.5773 . ?
C H0A 0.98 . ?
C H0B 0.98 . ?
C H0C 0.98 . ?
C1 C2 1.39 . ?
C1 C6 1.39 . ?
C2 C3 1.39 . ?
C2 H2 0.95 . ?
C3 C4 1.39 . ?
C3 H3 0.95 . ?
C4 C5 1.39 . ?
C4 H4 0.95 . ?
C5 C6 1.39 . ?
C5 H5 0.95 . ?
C6 H6 0.95 . ?

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
C102 O101 C112 118.4(4) . . ?
C106 O102 C113 115.8(4) . . ?
C102 C101 C109 118.3(5) . . ?
C102 C101 C111 119.5(5) . . ?
C109 C101 C111 122.1(5) . . ?
O101 C102 C101 115.9(5) . . ?
O101 C102 C103 122.1(5) . . ?
C101 C102 C103 121.9(5) . . ?
C104 C103 C102 119.4(5) . . ?
C104 C103 H103 120.3 . . ?
C102 C103 H103 120.3 . . ?
C103 C104 C110 123.0(5) . . ?
C103 C104 H104 118.5 . . ?
C110 C104 H104 118.5 . . ?
C106 C105 C110 118.5(5) . . ?
C106 C105 C211 119.6(5) . . ?
C110 C105 C211 121.9(5) . . ?
C105 C106 O102 118.9(5) . . ?
C105 C106 C107 121.4(5) . . ?
O102 C106 C107 119.6(5) . . ?
C108 C107 C106 121.0(5) . . ?
C108 C107 H107 119.5 . . ?
C106 C107 H107 119.5 . . ?
C107 C108 C109 121.1(5) . . ?
C107 C108 H108 119.4 . . ?
C109 C108 H108 119.4 . . ?
C108 C109 C101 121.6(5) . . ?
C108 C109 C110 117.6(5) . . ?
C101 C109 C110 120.8(5) . . ?
C104 C110 C105 123.1(5) . . ?
C104 C110 C109 116.6(5) . . ?
C105 C110 C109 120.3(5) . . ?
C305 C111 C101 118.7(5) . . ?
C305 C111 H11A 107.6 . . ?
C101 C111 H11A 107.6 . . ?
C305 C111 H11B 107.6 . . ?
C101 C111 H11B 107.6 . . ?
H11A C111 H11B 107.1 . . ?
O101 C112 C114 107.2(5) . . ?
O101 C112 H11C 110.3 . . ?
C114 C112 H11C 110.3 . . ?
O101 C112 H11D 110.3 . . ?
C114 C112 H11D 110.3 . . ?
H11C C112 H11D 108.5 . . ?
O102 C113 C115 109.3(5) . . ?
O102 C113 H11E 109.8 . . ?
C115 C113 H11E 109.8 . . ?
O102 C113 H11F 109.8 . . ?
C115 C113 H11F 109.8 . . ?
H11E C113 H11F 108.3 . . ?
C116 C114 C112 114.0(5) . . ?
C116 C114 H11G 108.7 . . ?
C112 C114 H11G 108.7 . . ?
C116 C114 H11H 108.7 . . ?
C112 C114 H11H 108.7 . . ?
H11G C114 H11H 107.6 . . ?
C113 C115 C117 111.2(6) . . ?
C113 C115 H11I 109.4 . . ?
C117 C115 H11I 109.4 . . ?
C113 C115 H11J 109.4 . . ?
C117 C115 H11J 109.4 . . ?
H11I C115 H11J 108 . . ?
C114 C116 H11K 109.5 . . ?
C114 C116 H11L 109.5 . . ?
H11K C116 H11L 109.5 . . ?
C114 C116 H11M 109.5 . . ?
H11K C116 H11M 109.5 . . ?
H11L C116 H11M 109.5 . . ?
C115 C117 H11N 109.5 . . ?
C115 C117 H11O 109.5 . . ?
H11N C117 H11O 109.5 . . ?
C115 C117 H11P 109.5 . . ?
H11N C117 H11P 109.5 . . ?
H11O C117 H11P 109.5 . . ?
C202 O201 C212 116.9(4) . . ?
C306 O202 C313 118.5(4) . . ?
C202 C201 C209 118.6(5) . . ?
C202 C201 C211 119.1(5) . . ?
C209 C201 C211 122.2(5) . . ?
O201 C202 C201 115.9(5) . . ?
O201 C202 C203 122.8(5) . . ?
C201 C202 C203 121.3(5) . . ?
C204 C203 C202 120.4(6) . . ?
C204 C203 H203 119.8 . . ?
C202 C203 H203 119.8 . . ?
C203 C204 C210 121.5(6) . . ?
C203 C204 H204 119.3 . . ?
C210 C204 H204 119.3 . . ?
C206 C205 C210 117.5(5) . . ?
C206 C205 C311 120.2(5) . . ?
C210 C205 C311 122.3(5) . . ?
C205 C206 C207 121.8(5) . . ?
C205 C206 O302 118.2(6) . . ?
C207 C206 O302 120.0(6) . . ?
C208 C207 C206 121.3(6) . . ?
C208 C207 H207 119.3 . . ?
C206 C207 H207 119.3 . . ?
C207 C208 C209 121.7(6) . . ?
C207 C208 H208 119.2 . . ?
C209 C208 H208 119.2 . . ?
C201 C209 C208 122.8(5) . . ?
C201 C209 C210 120.3(5) . . ?
C208 C209 C210 116.9(5) . . ?
C204 C210 C205 121.4(5) . . ?
C204 C210 C209 117.9(5) . . ?
C205 C210 C209 120.8(5) . . ?
C201 C211 C105 115.1(5) . . ?
C201 C211 H21A 108.5 . . ?
C105 C211 H21A 108.5 . . ?
C201 C211 H21B 108.5 . . ?
C105 C211 H21B 108.5 . . ?
H21A C211 H21B 107.5 . . ?
O201 C212 C214 108.0(5) . . ?
O201 C212 H21C 110.1 . . ?
C214 C212 H21C 110.1 . . ?
O201 C212 H21D 110.1 . . ?
C214 C212 H21D 110.1 . . ?
H21C C212 H21D 108.4 . . ?
O302 C213 C215 117.5(7) . . ?
O302 C213 H21E 107.9 . . ?
C215 C213 H21E 107.9 . . ?
O302 C213 H21F 107.9 . . ?
C215 C213 H21F 107.9 . . ?
H21E C213 H21F 107.2 . . ?
C216 C214 C212 113.7(6) . . ?
C216 C214 H21G 108.8 . . ?
C212 C214 H21G 108.8 . . ?
C216 C214 H21H 108.8 . . ?
C212 C214 H21H 108.8 . . ?
H21G C214 H21H 107.7 . . ?
C217 C215 C213 128.1(8) . . ?
C217 C215 H21I 105.3 . . ?
C213 C215 H21I 105.3 . . ?
C217 C215 H21J 105.3 . . ?
C213 C215 H21J 105.3 . . ?
H21I C215 H21J 106 . . ?
C214 C216 H21K 109.5 . . ?
C214 C216 H21L 109.5 . . ?
H21K C216 H21L 109.5 . . ?
C214 C216 H21M 109.5 . . ?
H21K C216 H21M 109.5 . . ?
H21L C216 H21M 109.5 . . ?
C215 C217 H21N 109.5 . . ?
C215 C217 H21O 109.5 . . ?
H21N C217 H21O 109.5 . . ?
C215 C217 H21P 109.5 . . ?
H21N C217 H21P 109.5 . . ?
H21O C217 H21P 109.5 . . ?
C302 O301 C312 119.5(5) . . ?
C213 O302 C206 117.6(5) . . ?
C302 C301 C309 118.6(5) . 2_656 ?
C302 C301 C311 119.4(6) . . ?
C309 C301 C311 122.0(6) 2_656 . ?
C301 C302 O301 116.0(5) . . ?
C301 C302 C303 121.6(6) . . ?
O301 C302 C303 122.4(6) . . ?
C304 C303 C302 120.2(6) . . ?
C304 C303 H303 119.9 . . ?
C302 C303 H303 119.9 . . ?
C303 C304 C309 121.4(6) . . ?
C303 C304 H304 119.3 . . ?
C309 C304 H304 119.3 . . ?
C306 C305 C310 117.9(5) . . ?
C306 C305 C111 119.9(5) . . ?
C310 C305 C111 122.2(5) . . ?
O202 C306 C305 115.7(5) . . ?
O202 C306 C307 122.8(5) . . ?
C305 C306 C307 121.6(5) . . ?
C308 C307 C306 120.6(5) . . ?
C308 C307 H307 119.7 . . ?
C306 C307 H307 119.7 . . ?
C307 C308 C310 121.4(5) . 2_656 ?
C307 C308 H308 119.3 . . ?
C310 C308 H308 119.3 2_656 . ?
C304 C309 C301 122.1(6) . 2_656 ?
C304 C309 C309 117.8(7) . 2_656 ?
C301 C309 C309 120.1(8) 2_656 2_656 ?
C305 C310 C308 121.6(5) . 2_656 ?
C305 C310 C310 121.4(6) . 2_656 ?
C308 C310 C310 117.0(6) 2_656 2_656 ?
C205 C311 C301 118.1(5) . . ?
C205 C311 H31A 107.8 . . ?
C301 C311 H31A 107.8 . . ?
C205 C311 H31B 107.8 . . ?
C301 C311 H31B 107.8 . . ?
H31A C311 H31B 107.1 . . ?
O301 C312 C314 106.5(5) . . ?
O301 C312 H31C 110.4 . . ?
C314 C312 H31C 110.4 . . ?
O301 C312 H31D 110.4 . . ?
C314 C312 H31D 110.4 . . ?
H31C C312 H31D 108.6 . . ?
O202 C313 C315 107.3(5) . . ?
O202 C313 H31E 110.3 . . ?
C315 C313 H31E 110.3 . . ?
O202 C313 H31F 110.3 . . ?
C315 C313 H31F 110.3 . . ?
H31E C313 H31F 108.5 . . ?
C316 C314 C312 113.3(5) . . ?
C316 C314 H31G 108.9 . . ?
C312 C314 H31G 108.9 . . ?
C316 C314 H31H 108.9 . . ?
C312 C314 H31H 108.9 . . ?
H31G C314 H31H 107.7 . . ?
C313 C315 C317 113.4(5) . . ?
C313 C315 H31I 108.9 . . ?
C317 C315 H31I 108.9 . . ?
C313 C315 H31J 108.9 . . ?
C317 C315 H31J 108.9 . . ?
H31I C315 H31J 107.7 . . ?
C314 C316 H31K 109.5 . . ?
C314 C316 H31L 109.5 . . ?
H31K C316 H31L 109.5 . . ?
C314 C316 H31M 109.5 . . ?
H31K C316 H31M 109.5 . . ?
H31L C316 H31M 109.5 . . ?
C315 C317 H31N 109.5 . . ?
C315 C317 H31O 109.5 . . ?
H31N C317 H31O 109.5 . . ?
C315 C317 H31P 109.5 . . ?
H31N C317 H31P 109.5 . . ?
H31O C317 H31P 109.5 . . ?
C1 C H0A 109.5 . . ?
C1 C H0B 109.5 . . ?
H0A C H0B 109.5 . . ?
C1 C H0C 109.5 . . ?
H0A C H0C 109.5 . . ?
H0B C H0C 109.5 . . ?
C2 C1 C6 120 . . ?
C2 C1 C 124.3 . . ?
C6 C1 C 115.7 . . ?
C3 C2 C1 120 . . ?
C3 C2 H2 120 . . ?
C1 C2 H2 120 . . ?
C4 C3 C2 120 . . ?
C4 C3 H3 120 . . ?
C2 C3 H3 120 . . ?
C5 C4 C3 120 . . ?
C5 C4 H4 120 . . ?
C3 C4 H4 120 . . ?
C4 C5 C6 120 . . ?
C4 C5 H5 120 . . ?
C6 C5 H5 120 . . ?
C5 C6 C1 120 . . ?
C5 C6 H6 120 . . ?
C1 C6 H6 120 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C112 O101 C102 C101 -173.7(5) . . . . ?
C112 O101 C102 C103 5.4(8) . . . . ?
C109 C101 C102 O101 179.8(5) . . . . ?
C111 C101 C102 O101 -3.6(7) . . . . ?
C109 C101 C102 C103 0.7(8) . . . . ?
C111 C101 C102 C103 177.2(5) . . . . ?
O101 C102 C103 C104 -179.4(5) . . . . ?
C101 C102 C103 C104 -0.2(8) . . . . ?
C102 C103 C104 C110 0.0(9) . . . . ?
C110 C105 C106 O102 -174.3(5) . . . . ?
C211 C105 C106 O102 2.3(8) . . . . ?
C110 C105 C106 C107 1.7(8) . . . . ?
C211 C105 C106 C107 178.3(5) . . . . ?
C113 O102 C106 C105 -120.7(6) . . . . ?
C113 O102 C106 C107 63.2(7) . . . . ?
C105 C106 C107 C108 0.0(9) . . . . ?
O102 C106 C107 C108 176.0(5) . . . . ?
C106 C107 C108 C109 -0.4(9) . . . . ?
C107 C108 C109 C101 -179.5(5) . . . . ?
C107 C108 C109 C110 -0.8(8) . . . . ?
C102 C101 C109 C108 177.8(5) . . . . ?
C111 C101 C109 C108 1.3(8) . . . . ?
C102 C101 C109 C110 -0.9(8) . . . . ?
C111 C101 C109 C110 -177.3(5) . . . . ?
C103 C104 C110 C105 179.2(6) . . . . ?
C103 C104 C110 C109 -0.2(8) . . . . ?
C106 C105 C110 C104 177.7(5) . . . . ?
C211 C105 C110 C104 1.2(8) . . . . ?
C106 C105 C110 C109 -3.0(8) . . . . ?
C211 C105 C110 C109 -179.5(5) . . . . ?
C108 C109 C110 C104 -178.1(5) . . . . ?
C101 C109 C110 C104 0.6(8) . . . . ?
C108 C109 C110 C105 2.5(8) . . . . ?
C101 C109 C110 C105 -178.7(5) . . . . ?
C102 C101 C111 C305 125.8(6) . . . . ?
C109 C101 C111 C305 -57.8(7) . . . . ?
C102 O101 C112 C114 171.2(5) . . . . ?
C106 O102 C113 C115 179.8(5) . . . . ?
O101 C112 C114 C116 -63.8(7) . . . . ?
O102 C113 C115 C117 67.2(8) . . . . ?
C212 O201 C202 C201 -142.8(6) . . . . ?
C212 O201 C202 C203 39.7(8) . . . . ?
C209 C201 C202 O201 -175.1(5) . . . . ?
C211 C201 C202 O201 2.5(7) . . . . ?
C209 C201 C202 C203 2.4(8) . . . . ?
C211 C201 C202 C203 -179.9(5) . . . . ?
O201 C202 C203 C204 176.0(5) . . . . ?
C201 C202 C203 C204 -1.4(9) . . . . ?
C202 C203 C204 C210 0.2(9) . . . . ?
C210 C205 C206 C207 -1.8(9) . . . . ?
C311 C205 C206 C207 176.1(6) . . . . ?
C210 C205 C206 O302 177.2(5) . . . . ?
C311 C205 C206 O302 -4.9(8) . . . . ?
C205 C206 C207 C208 1.3(10) . . . . ?
O302 C206 C207 C208 -177.7(6) . . . . ?
C206 C207 C208 C209 -0.4(10) . . . . ?
C202 C201 C209 C208 179.3(5) . . . . ?
C211 C201 C209 C208 1.7(8) . . . . ?
C202 C201 C209 C210 -2.2(8) . . . . ?
C211 C201 C209 C210 -179.8(5) . . . . ?
C207 C208 C209 C201 178.6(6) . . . . ?
C207 C208 C209 C210 0.1(9) . . . . ?
C203 C204 C210 C205 -179.8(5) . . . . ?
C203 C204 C210 C209 0.0(8) . . . . ?
C206 C205 C210 C204 -178.7(5) . . . . ?
C311 C205 C210 C204 3.4(8) . . . . ?
C206 C205 C210 C209 1.5(8) . . . . ?
C311 C205 C210 C209 -176.4(5) . . . . ?
C201 C209 C210 C204 1.0(8) . . . . ?
C208 C209 C210 C204 179.6(5) . . . . ?
C201 C209 C210 C205 -179.2(5) . . . . ?
C208 C209 C210 C205 -0.7(8) . . . . ?
C202 C201 C211 C105 55.9(7) . . . . ?
C209 C201 C211 C105 -126.5(6) . . . . ?
C106 C105 C211 C201 54.6(7) . . . . ?
C110 C105 C211 C201 -129.0(6) . . . . ?
C202 O201 C212 C214 172.4(5) . . . . ?
O201 C212 C214 C216 59.8(9) . . . . ?
O302 C213 C215 C217 12.5(19) . . . . ?
C215 C213 O302 C206 -178.9(9) . . . . ?
C205 C206 O302 C213 114.0(7) . . . . ?
C207 C206 O302 C213 -66.9(9) . . . . ?
C309 C301 C302 O301 175.6(5) 2_656 . . . ?
C311 C301 C302 O301 -5.8(7) . . . . ?
C309 C301 C302 C303 -3.0(8) 2_656 . . . ?
C311 C301 C302 C303 175.5(5) . . . . ?
C312 O301 C302 C301 -172.9(5) . . . . ?
C312 O301 C302 C303 5.8(8) . . . . ?
C301 C302 C303 C304 3.4(9) . . . . ?
O301 C302 C303 C304 -175.1(5) . . . . ?
C302 C303 C304 C309 0.9(9) . . . . ?
C101 C111 C305 C306 123.5(6) . . . . ?
C101 C111 C305 C310 -58.0(7) . . . . ?
C313 O202 C306 C305 -160.5(5) . . . . ?
C313 O202 C306 C307 20.3(7) . . . . ?
C310 C305 C306 O202 179.0(4) . . . . ?
C111 C305 C306 O202 -2.5(7) . . . . ?
C310 C305 C306 C307 -1.8(8) . . . . ?
C111 C305 C306 C307 176.7(5) . . . . ?
O202 C306 C307 C308 -179.2(5) . . . . ?
C305 C306 C307 C308 1.7(8) . . . . ?
C306 C307 C308 C310 1.1(8) . . . 2_656 ?
C303 C304 C309 C301 176.0(5) . . . 2_656 ?
C303 C304 C309 C309 -5.3(6) . . . 2_656 ?
C306 C305 C310 C308 177.9(5) . . . 2_656 ?
C111 C305 C310 C308 -0.6(8) . . . 2_656 ?
C306 C305 C310 C310 -0.8(6) . . . 2_656 ?
C111 C305 C310 C310 -179.3(3) . . . 2_656 ?
C206 C205 C311 C301 121.8(6) . . . . ?
C210 C205 C311 C301 -60.4(8) . . . . ?
C302 C301 C311 C205 123.2(6) . . . . ?
C309 C301 C311 C205 -58.3(8) 2_656 . . . ?
C302 O301 C312 C314 170.9(5) . . . . ?
C306 O202 C313 C315 165.4(5) . . . . ?
O301 C312 C314 C316 -77.6(7) . . . . ?
O202 C313 C315 C317 -59.1(8) . . . . ?
C6 C1 C2 C3 0 . . . . ?
C C1 C2 C3 178.3 . . . . ?
C1 C2 C3 C4 0 . . . . ?
C2 C3 C4 C5 0 . . . . ?
C3 C4 C5 C6 0 . . . . ?
C4 C5 C6 C1 0 . . . . ?
C2 C1 C6 C5 0 . . . . ?
C C1 C6 C5 -178.5 . . . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane/toluene'
####################################################################### 
# 
# 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_platon_sq_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 2050617'
loop_
_audit_author_name
_audit_author_address
'Silvano Geremia'
;University of Trieste
Italy
;
_audit_update_record             
;
2020-12-16 deposited with the CCDC.	2021-06-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_platon_sq           
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Weak diffraction data of a small twined crystal with severe solvent disorder collected using synchrotron radiation at 100 K
;
_vrf_PLAT084_platon_sq           
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.46 Report
RESPONSE: Weak diffraction data of a small twined crystal with severe solvent disorder collected using synchrotron radiation at 100 K 
;
# Added during the CSD deposition process: Wednesday 16 December 2020 10:56 AM
# end Validation Reply Form


_audit_creation_date             2020-12-15T11:52:01-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_moiety         
'C65 H60 O10, C4 H12 N, C32 H12 B F24, 1.1(C H2 Cl2)'
_chemical_formula_sum            'C102.10 H86.20 B Cl2.20 F24 N O10'
_chemical_formula_weight         2031.92

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

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_Int_Tables_number      2
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   21.686(11)
_cell_length_b                   22.528(10)
_cell_length_c                   22.906(7)
_cell_angle_alpha                81.367(6)
_cell_angle_beta                 80.862(14)
_cell_angle_gamma                68.83(3)
_cell_volume                     10251(8)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    21249
_cell_measurement_theta_min      0.891
_cell_measurement_theta_max      21.674

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

_exptl_crystal_description       prism
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_crystal_density_diffrn    1.317
_exptl_crystal_F_000             4177

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

_exptl_absorpt_coefficient_mu    0.163
_exptl_absorpt_correction_type   none
_shelx_estimated_absorpt_T_min   0.984
_shelx_estimated_absorpt_T_max   0.997

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device       'Area Detector'
_diffrn_measurement_device_type  'Dectris Pilatus 2M'
_diffrn_measurement_method       'Rotating Crystal'
_diffrn_reflns_av_R_equivalents  0.0993
_diffrn_reflns_av_unetI/netI     0.1006
_diffrn_reflns_number            82571
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         0.891
_diffrn_reflns_theta_max         21.689
_diffrn_reflns_theta_full        21.689
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.94
_diffrn_reflns_Laue_measured_fraction_full 0.931
_diffrn_reflns_Laue_measured_fraction_max 0.94
_diffrn_reflns_point_group_measured_fraction_full 0.931
_diffrn_reflns_point_group_measured_fraction_max 0.94
_reflns_Friedel_coverage         0
_reflns_number_total             23532
_reflns_number_gt                12438
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'

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

_atom_sites_solution_hydrogens   geom

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

_shelx_SHELXL_version_number     2018/3
_refine_special_details          
;Refined as a 4-component twin.
2-axis (   3   3  20 ) [   0   0   1 ], Angle () [] =  0.16 Deg, Freq =    13
        *************
(-1.000    0.001    0.300)   (h1)   (h2)                   Nr Overlap =  9490
( 0.000   -0.999    0.300) * (k1) = (k2)                         BASF =  0.29
(-0.003    0.006    1.000)   (l1)   (l2)                        DEL-R =-0.050
2-axis (   1   1   0 ) [   3   3  -1 ], Angle () [] =  2.73 Deg, Freq =    59
        *************
( 0.060    0.940   -0.298)   (h1)   (h2)                   Nr Overlap = 10141
( 1.060   -0.060   -0.298) * (k1) = (k2)                         BASF =  0.16
( 0.000    0.000   -1.000)   (l1)   (l2)                        DEL-R =-0.015
2-axis (   1  -1   0 ) [   1  -1   0 ], Angle () [] =  2.41 Deg, Freq =    35
                        *************
(-0.060   -0.940    0.000)   (h1)   (h2)                   Nr Overlap =  9511
(-1.060    0.060    0.000) * (k1) = (k2)                         BASF =  0.16
( 0.005   -0.005   -1.000)   (l1)   (l2)                        DEL-R =-0.014,Twin,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²+36.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_number_reflns         23532
_refine_ls_number_parameters     2470
_refine_ls_number_restraints     3486
_refine_ls_R_factor_all          0.2416
_refine_ls_R_factor_gt           0.1565
_refine_ls_wR_factor_ref         0.4607
_refine_ls_wR_factor_gt          0.3939
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_restrained_S_all      1.13
_refine_ls_shift/su_max          0.018
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         0.792
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.114
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 0 0 895 68 .
2 0.5 0.5 1 791 47 .

_platon_squeeze_void_probe_radius 1.2

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


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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0105 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0059 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0015 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.017 0.01 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
O301_101 O 0.0841(5) 0.3381(5) 0.5246(4) 0.070(3) Uani 1 1 d . U . . .
O201_101 O -0.1162(5) 0.5203(5) 0.3400(4) 0.070(3) Uani 1 1 d . U . . .
O101_101 O 0.0045(5) 0.4205(5) 0.0758(4) 0.074(3) Uani 1 1 d . U . . .
O502_101 O 0.4890(6) 0.2952(5) 0.3072(4) 0.080(3) Uani 1 1 d . U . . .
O302_101 O 0.0387(5) 0.6702(5) 0.3493(5) 0.071(3) Uani 1 1 d . U . . .
O402_101 O 0.2638(6) 0.4673(5) 0.5066(4) 0.078(3) Uani 1 1 d . U . . .
O202_101 O 0.0910(6) 0.6263(5) 0.0667(4) 0.081(3) Uani 1 1 d . U . . .
C404_101 C 0.2273(6) 0.2791(6) 0.4700(5) 0.053(3) Uani 1 1 d . U . . .
H404_101 H 0.183181 0.293495 0.489437 0.063 Uiso 1 1 calc R U . . .
O501_101 O 0.2737(6) 0.1893(5) 0.1362(4) 0.080(3) Uani 1 1 d . U . . .
O401_101 O 0.3491(5) 0.1324(5) 0.4068(4) 0.082(3) Uani 1 1 d . U . . .
C209_101 C 0.0000(7) 0.5767(6) 0.2346(5) 0.052(3) Uani 1 1 d . U . . .
C409_101 C 0.3275(6) 0.2977(6) 0.4225(5) 0.054(4) Uani 1 1 d . U . . .
C110_101 C 0.2082(8) 0.3704(7) 0.0854(5) 0.063(4) Uani 1 1 d . U . . .
C202_101 C -0.0727(8) 0.5253(8) 0.2896(8) 0.082(5) Uani 1 1 d . U . . .
C301_101 C 0.1145(7) 0.4274(7) 0.4793(5) 0.059(4) Uani 1 1 d . U . . .
C210_101 C 0.0047(7) 0.5456(7) 0.1834(6) 0.062(4) Uani 1 1 d . U . . .
C502_101 C 0.2997(7) 0.2101(7) 0.1766(6) 0.063(4) Uani 1 1 d . U . . .
C102_101 C 0.0695(8) 0.4053(8) 0.0833(6) 0.070(4) Uani 1 1 d . U . . .
C504_101 C 0.3379(8) 0.1942(7) 0.2735(6) 0.066(4) Uani 1 1 d . U . . .
H504_101 H 0.337774 0.174291 0.313073 0.08 Uiso 1 1 calc R U . . .
C302_101 C 0.0703(7) 0.3939(6) 0.4860(5) 0.053(3) Uani 1 1 d . U . . .
C104_101 C 0.1787(8) 0.3255(8) 0.0939(5) 0.071(4) Uani 1 1 d . U . . .
H104_101 H 0.205705 0.282096 0.102225 0.085 Uiso 1 1 calc R U . . .
C201_101 C -0.0351(8) 0.5635(7) 0.2881(7) 0.067(4) Uani 1 1 d . U . . .
O102_101 O 0.3719(6) 0.3875(6) 0.0540(5) 0.087(3) Uani 1 1 d . U . . .
C204_101 C -0.0296(7) 0.5016(8) 0.1886(6) 0.069(4) Uani 1 1 d . U . . .
H204_101 H -0.024979 0.477737 0.156355 0.083 Uiso 1 1 calc R U . . .
C408_101 C 0.3672(7) 0.3374(8) 0.4120(6) 0.071(4) Uani 1 1 d . U . . .
H408_101 H 0.408396 0.32482 0.387404 0.085 Uiso 1 1 calc R U . . .
C109_101 C 0.1629(8) 0.4392(7) 0.0775(5) 0.061(4) Uani 1 1 d . U . . .
C208_101 C 0.0342(7) 0.6201(7) 0.2262(6) 0.062(4) Uani 1 1 d . U . . .
H208_101 H 0.037472 0.638089 0.260013 0.075 Uiso 1 1 calc R U . . .
C211_101 C -0.0381(7) 0.5954(7) 0.3447(7) 0.078(5) Uani 1 1 d . U . . .
H21A_101 H -0.048516 0.641868 0.333182 0.094 Uiso 1 1 calc R U . . .
H21B_101 H -0.075835 0.590315 0.373019 0.094 Uiso 1 1 calc R U . . .
C405_101 C 0.2427(6) 0.3785(7) 0.4804(5) 0.054(3) Uani 1 1 d . U . . .
C402_101 C 0.3147(8) 0.1961(7) 0.4199(6) 0.069(4) Uani 1 1 d . U . . .
C501_101 C 0.3309(7) 0.2534(7) 0.1587(6) 0.062(4) Uani 1 1 d . U . . .
C206_101 C 0.0659(8) 0.6066(8) 0.1233(6) 0.079(5) Uani 1 1 d . U . . .
C108_101 C 0.1948(8) 0.4825(8) 0.0654(6) 0.070(4) Uani 1 1 d . U . . .
H108_101 H 0.16823 0.526552 0.060384 0.084 Uiso 1 1 calc R U . . .
C111_101 C 0.0488(8) 0.5232(7) 0.0734(6) 0.074(4) Uani 1 1 d . U . . .
H11A_101 H 0.00469 0.524765 0.065194 0.089 Uiso 1 1 calc R U . . .
H11B_101 H 0.066954 0.546264 0.038743 0.089 Uiso 1 1 calc R U . . .
C311_101 C 0.1735(7) 0.4043(7) 0.5160(6) 0.070(4) Uani 1 1 d . U . . .
H31A_101 H 0.167917 0.370111 0.546707 0.084 Uiso 1 1 calc R U . . .
H31B_101 H 0.172057 0.440307 0.536875 0.084 Uiso 1 1 calc R U . . .
C510_101 C 0.3723(7) 0.2363(7) 0.2567(6) 0.065(4) Uani 1 1 d . U . . .
C101_101 C 0.0955(8) 0.4522(8) 0.0787(6) 0.070(4) Uani 1 1 d . U . . .
C403_101 C 0.2562(7) 0.2173(7) 0.4528(6) 0.067(4) Uani 1 1 d . U . . .
H403_101 H 0.232633 0.188424 0.465289 0.08 Uiso 1 1 calc R U . . .
C309_101 C 0.0967(7) 0.4873(6) 0.4429(5) 0.057(4) Uani 1 1 d . U . . .
C505_101 C 0.4105(7) 0.2503(7) 0.2924(7) 0.068(4) Uani 1 1 d . U . . .
C205_101 C 0.0388(8) 0.5592(7) 0.1289(6) 0.067(4) Uani 1 1 d . U . . .
C509_101 C 0.3645(8) 0.2686(7) 0.1959(6) 0.068(4) Uani 1 1 d . U . . .
C508_101 C 0.4029(8) 0.3107(7) 0.1776(7) 0.075(4) Uani 1 1 d . U . . .
H508_101 H 0.401635 0.33232 0.13858 0.09 Uiso 1 1 calc R U . . .
C406_101 C 0.2855(7) 0.4141(8) 0.4740(6) 0.066(4) Uani 1 1 d . U . . .
C401_101 C 0.3535(7) 0.2367(7) 0.4001(6) 0.063(4) Uani 1 1 d . U . . .
C103_101 C 0.1119(9) 0.3391(8) 0.0911(6) 0.073(4) Uani 1 1 d . U . . .
H103_101 H 0.094199 0.305674 0.094369 0.088 Uiso 1 1 calc R U . . .
C506_101 C 0.4466(7) 0.2893(7) 0.2710(7) 0.064(4) Uani 1 1 d . U . . .
C303_101 C 0.0157(7) 0.4160(7) 0.4551(6) 0.068(4) Uani 1 1 d . U . . .
H303_101 H -0.011958 0.39084 0.458552 0.082 Uiso 1 1 calc R U . . .
C304_101 C -0.0006(7) 0.4721(6) 0.4199(5) 0.056(4) Uani 1 1 d . U . . .
H304_101 H -0.039625 0.486109 0.400292 0.067 Uiso 1 1 calc R U . . .
C312_101 C 0.0515(9) 0.2952(7) 0.5193(7) 0.076(4) Uani 1 1 d . U . . .
H31C_101 H 0.065198 0.257998 0.548767 0.114 Uiso 1 1 calc R U . . .
H31D_101 H 0.003187 0.316865 0.526206 0.114 Uiso 1 1 calc R U . . .
H31E_101 H 0.063372 0.281136 0.479303 0.114 Uiso 1 1 calc R U . . .
C203_101 C -0.0707(8) 0.4930(7) 0.2415(7) 0.076(4) Uani 1 1 d . U . . .
H203_101 H -0.096173 0.465971 0.244184 0.091 Uiso 1 1 calc R U . . .
C310_101 C 0.0407(6) 0.5100(6) 0.4121(5) 0.054(3) Uani 1 1 d . U . . .
C112_101 C -0.0254(9) 0.3744(9) 0.0767(8) 0.091(5) Uani 1 1 d . U . . .
H11C_101 H -0.072344 0.395873 0.070495 0.136 Uiso 1 1 calc R U . . .
H11D_101 H -0.002516 0.346742 0.045033 0.136 Uiso 1 1 calc R U . . .
H11E_101 H -0.022169 0.348542 0.115271 0.136 Uiso 1 1 calc R U . . .
C107_101 C 0.2639(9) 0.4671(9) 0.0597(6) 0.083(5) Uani 1 1 d . U . . .
H107_101 H 0.283201 0.499567 0.051622 0.099 Uiso 1 1 calc R U . . .
C305_101 C 0.0214(7) 0.5721(7) 0.3765(7) 0.064(4) Uani 1 1 d . U . . .
C307_101 C 0.1167(8) 0.5864(7) 0.4059(7) 0.076(4) Uani 1 1 d . U . . .
H307_101 H 0.141795 0.613437 0.405165 0.091 Uiso 1 1 calc R U . . .
C106_101 C 0.3045(9) 0.4011(9) 0.0664(6) 0.076(4) Uani 1 1 d . U . . .
C407_101 C 0.3459(8) 0.3941(8) 0.4376(6) 0.078(4) Uani 1 1 d . U . . .
H407_101 H 0.372873 0.420173 0.430283 0.093 Uiso 1 1 calc R U . . .
C105_101 C 0.2792(9) 0.3553(9) 0.0811(5) 0.072(4) Uani 1 1 d . U . . .
C306_101 C 0.0607(8) 0.6097(7) 0.3765(7) 0.072(4) Uani 1 1 d . U . . .
C512_101 C 0.2331(8) 0.1492(8) 0.1575(7) 0.078(5) Uani 1 1 d . U . . .
H51A_101 H 0.218308 0.138325 0.123565 0.117 Uiso 1 1 calc R U . . .
H51B_101 H 0.259529 0.109837 0.179597 0.117 Uiso 1 1 calc R U . . .
H51C_101 H 0.194193 0.172475 0.183694 0.117 Uiso 1 1 calc R U . . .
C213_101 C 0.1267(10) 0.6683(9) 0.0604(7) 0.090(5) Uani 1 1 d . U . . .
H21C_101 H 0.140677 0.677313 0.018208 0.135 Uiso 1 1 calc R U . . .
H21D_101 H 0.098351 0.708318 0.076839 0.135 Uiso 1 1 calc R U . . .
H21E_101 H 0.166085 0.648586 0.081838 0.135 Uiso 1 1 calc R U . . .
C503_101 C 0.3027(7) 0.1799(8) 0.2334(7) 0.078(4) Uani 1 1 d . U . . .
H503_101 H 0.281193 0.149363 0.245868 0.093 Uiso 1 1 calc R U . . .
C412_101 C 0.3159(8) 0.0889(7) 0.4272(7) 0.078(5) Uani 1 1 d . U . . .
H41A_101 H 0.344068 0.046344 0.415818 0.117 Uiso 1 1 calc R U . . .
H41B_101 H 0.306418 0.087078 0.470575 0.117 Uiso 1 1 calc R U . . .
H41C_101 H 0.274102 0.102772 0.409443 0.117 Uiso 1 1 calc R U . . .
C207_101 C 0.0625(8) 0.6376(7) 0.1738(7) 0.071(4) Uani 1 1 d . U . . .
H207_101 H 0.080403 0.670873 0.170274 0.085 Uiso 1 1 calc R U . . .
C411_101 C 0.4169(7) 0.2171(8) 0.3561(7) 0.079(4) Uani 1 1 d . U . . .
H41D_101 H 0.431827 0.17033 0.354242 0.095 Uiso 1 1 calc R U . . .
H41E_101 H 0.452212 0.22604 0.371999 0.095 Uiso 1 1 calc R U . . .
C511_101 C 0.3255(9) 0.2870(8) 0.0926(6) 0.088(5) Uani 1 1 d . U . . .
H51D_101 H 0.37078 0.285389 0.075093 0.105 Uiso 1 1 calc R U . . .
H51E_101 H 0.312347 0.260195 0.069898 0.105 Uiso 1 1 calc R U . . .
C308_101 C 0.1379(6) 0.5283(7) 0.4352(6) 0.061(4) Uani 1 1 d . U . . .
H308_101 H 0.179369 0.513344 0.451113 0.074 Uiso 1 1 calc R U . . .
C313_101 C 0.0813(10) 0.7046(8) 0.3396(7) 0.085(5) Uani 1 1 d . U . . .
H31F_101 H 0.059152 0.747157 0.319877 0.127 Uiso 1 1 calc R U . . .
H31G_101 H 0.093556 0.708947 0.377724 0.127 Uiso 1 1 calc R U . . .
H31H_101 H 0.121478 0.682114 0.314323 0.127 Uiso 1 1 calc R U . . .
C507_101 C 0.4408(8) 0.3199(8) 0.2151(7) 0.081(4) Uani 1 1 d . U . . .
H507_101 H 0.464062 0.348869 0.20174 0.097 Uiso 1 1 calc R U . . .
C212_101 C -0.1382(11) 0.4674(10) 0.3514(8) 0.105(6) Uani 1 1 d . U . . .
H21F_101 H -0.168418 0.471126 0.388373 0.157 Uiso 1 1 calc R U . . .
H21G_101 H -0.161679 0.466585 0.318451 0.157 Uiso 1 1 calc R U . . .
H21H_101 H -0.099798 0.427799 0.355131 0.157 Uiso 1 1 calc R U . . .
C513_101 C 0.5305(11) 0.3314(11) 0.2860(8) 0.107(6) Uani 1 1 d . U . . .
H51F_101 H 0.557002 0.330388 0.317349 0.16 Uiso 1 1 calc R U . . .
H51G_101 H 0.56034 0.313309 0.251313 0.16 Uiso 1 1 calc R U . . .
H51H_101 H 0.503159 0.375773 0.274749 0.16 Uiso 1 1 calc R U . . .
C113_101 C 0.4033(9) 0.4306(11) 0.0475(9) 0.112(7) Uani 1 1 d . U . . .
H11F_101 H 0.451309 0.408755 0.038897 0.168 Uiso 1 1 calc R U . . .
H11G_101 H 0.387016 0.463155 0.01468 0.168 Uiso 1 1 calc R U . . .
H11H_101 H 0.394198 0.45107 0.084322 0.168 Uiso 1 1 calc R U . . .
C413_101 C 0.3137(12) 0.4956(10) 0.5061(9) 0.116(7) Uani 1 1 d . U . . .
H41F_101 H 0.295461 0.532329 0.529561 0.175 Uiso 1 1 calc R U . . .
H41G_101 H 0.352465 0.463848 0.523349 0.175 Uiso 1 1 calc R U . . .
H41H_101 H 0.327123 0.509786 0.465096 0.175 Uiso 1 1 calc R U . . .
C410_101 C 0.2662(6) 0.3204(6) 0.4573(5) 0.050(3) Uani 1 1 d . U . . .
O301_201 O 0.1047(5) 0.1481(6) 0.6339(5) 0.091(3) Uani 1 1 d . U . . .
O201_201 O 0.3818(6) -0.0984(5) 0.6171(5) 0.083(3) Uani 1 1 d . U . . .
O101_201 O 0.4728(6) -0.1748(5) 0.8823(4) 0.076(3) Uani 1 1 d . U . . .
O502_201 O 0.1634(8) 0.3632(7) 0.9251(6) 0.121(5) Uani 1 1 d . U . . .
O302_201 O 0.4750(5) 0.1079(5) 0.5445(4) 0.078(3) Uani 1 1 d . U . . .
O402_201 O 0.2198(5) 0.3338(5) 0.6414(5) 0.079(3) Uani 1 1 d . U . . .
O202_201 O 0.6189(5) -0.0135(5) 0.7833(4) 0.077(3) Uani 1 1 d . U . . .
C404_201 C 0.0925(8) 0.2071(10) 0.7531(8) 0.090(5) Uani 1 1 d . U . . .
H404_201 H 0.094163 0.187393 0.718722 0.109 Uiso 1 1 calc R U . . .
O501_201 O 0.2522(6) 0.0139(5) 1.0637(5) 0.089(3) Uani 1 1 d . U . . .
O401_201 O 0.0198(8) 0.2086(10) 0.9080(7) 0.135(5) Uani 1 1 d . U . . .
C209_201 C 0.4820(7) -0.0283(6) 0.6774(6) 0.055(3) Uani 1 1 d . U . . .
C409_201 C 0.1254(9) 0.2789(9) 0.8031(7) 0.088(5) Uani 1 1 d . U . . .
C110_201 C 0.4162(7) 0.0022(7) 0.9539(5) 0.062(4) Uani 1 1 d . U . . .
C202_201 C 0.4160(7) -0.0853(8) 0.6557(6) 0.066(4) Uani 1 1 d . U . . .
C301_201 C 0.2033(8) 0.1730(8) 0.6246(6) 0.071(4) Uani 1 1 d . U . . .
C210_201 C 0.4930(7) -0.0651(7) 0.7349(6) 0.062(4) Uani 1 1 d . U . . .
C502_201 C 0.2318(8) 0.0712(8) 1.0243(6) 0.074(4) Uani 1 1 d . U . . .
C102_201 C 0.4468(8) -0.1125(8) 0.9011(6) 0.075(4) Uani 1 1 d . U . . .
C504_201 C 0.1492(8) 0.1540(9) 0.9734(7) 0.090(6) Uani 1 1 d . U . . .
H504_201 H 0.107015 0.16947 0.958757 0.108 Uiso 1 1 calc R U . . .
C302_201 C 0.1737(8) 0.1296(8) 0.6270(7) 0.074(4) Uani 1 1 d . U . . .
C104_201 C 0.3761(7) -0.0375(8) 0.9696(6) 0.068(4) Uani 1 1 d . U . . .
H104_201 H 0.336824 -0.024158 0.996673 0.082 Uiso 1 1 calc R U . . .
C201_201 C 0.4428(7) -0.0384(8) 0.6406(6) 0.064(4) Uani 1 1 d . U . . .
O102_201 O 0.4338(5) 0.1435(5) 1.0025(4) 0.077(3) Uani 1 1 d . U . . .
C204_201 C 0.4602(8) -0.1096(8) 0.7489(6) 0.069(4) Uani 1 1 d . U . . .
H204_201 H 0.462985 -0.133401 0.786872 0.083 Uiso 1 1 calc R U . . .
C408_201 C 0.1631(9) 0.3207(8) 0.7985(8) 0.085(5) Uani 1 1 d . U . . .
H408_201 H 0.168378 0.334797 0.833861 0.102 Uiso 1 1 calc R U . . .
C109_201 C 0.4686(7) -0.0157(6) 0.9091(5) 0.060(4) Uani 1 1 d . U . . .
C208_201 C 0.5192(7) 0.0132(7) 0.6610(6) 0.059(4) Uani 1 1 d . U . . .
H208_201 H 0.514649 0.037339 0.62315 0.071 Uiso 1 1 calc R U . . .
C211_201 C 0.4288(8) 0.0022(8) 0.5811(6) 0.074(4) Uani 1 1 d . U . . .
H21A_201 H 0.408694 -0.018466 0.558055 0.089 Uiso 1 1 calc R U . . .
H21B_201 H 0.471889 0.001809 0.558609 0.089 Uiso 1 1 calc R U . . .
C405_201 C 0.1620(8) 0.2685(8) 0.6957(7) 0.083(5) Uani 1 1 d . U . . .
C402_201 C 0.0577(9) 0.2179(11) 0.8570(8) 0.097(6) Uani 1 1 d . U . . .
C501_201 C 0.2753(7) 0.1056(8) 1.0116(6) 0.067(4) Uani 1 1 d . U . . .
C206_201 C 0.5710(7) -0.0171(8) 0.7518(7) 0.066(4) Uani 1 1 d . U . . .
C108_201 C 0.5105(7) 0.0234(7) 0.8943(5) 0.063(4) Uani 1 1 d . U . . .
H108_201 H 0.547473 0.012979 0.864512 0.076 Uiso 1 1 calc R U . . .
C111_201 C 0.5446(7) -0.0950(7) 0.8338(6) 0.068(4) Uani 1 1 d . U . . .
H11A_201 H 0.584748 -0.093856 0.848319 0.081 Uiso 1 1 calc R U . . .
H11B_201 H 0.552351 -0.140118 0.828622 0.081 Uiso 1 1 calc R U . . .
C311_201 C 0.1576(8) 0.2466(8) 0.6380(7) 0.080(5) Uani 1 1 d . U . . .
H31A_201 H 0.169548 0.275839 0.605183 0.097 Uiso 1 1 calc R U . . .
H31B_201 H 0.110485 0.251857 0.636497 0.097 Uiso 1 1 calc R U . . .
C510_201 C 0.1898(9) 0.1929(9) 0.9635(6) 0.084(5) Uani 1 1 d . U . . .
C101_201 C 0.4846(7) -0.0719(8) 0.8816(6) 0.066(4) Uani 1 1 d . U . . .
C403_201 C 0.0563(8) 0.1938(10) 0.8033(9) 0.105(6) Uani 1 1 d . U . . .
H403_201 H 0.029881 0.168175 0.803015 0.126 Uiso 1 1 calc R U . . .
C309_201 C 0.2717(7) 0.1585(7) 0.6086(5) 0.061(4) Uani 1 1 d . U . . .
C505_201 C 0.1584(9) 0.2593(9) 0.9406(6) 0.092(6) Uani 1 1 d . U . . .
C205_201 C 0.5358(7) -0.0555(7) 0.7734(6) 0.063(4) Uani 1 1 d . U . . .
C509_201 C 0.2469(7) 0.1677(7) 0.9853(5) 0.064(4) Uani 1 1 d . U . . .
C508_201 C 0.2887(8) 0.2102(7) 0.9761(5) 0.073(5) Uani 1 1 d . U . . .
H508_201 H 0.333932 0.193232 0.983874 0.088 Uiso 1 1 calc R U . . .
C406_201 C 0.1946(9) 0.3130(9) 0.6946(9) 0.087(5) Uani 1 1 d . U . . .
C401_201 C 0.0943(10) 0.2563(10) 0.8567(8) 0.096(6) Uani 1 1 d . U . . .
C103_201 C 0.3937(8) -0.0943(8) 0.9461(7) 0.075(4) Uani 1 1 d . U . . .
H103_201 H 0.369418 -0.12219 0.960581 0.091 Uiso 1 1 calc R U . . .
C506_201 C 0.1960(11) 0.2996(10) 0.9376(7) 0.106(7) Uani 1 1 d . U . . .
C303_201 C 0.2125(9) 0.0643(9) 0.6207(7) 0.079(4) Uani 1 1 d . U . . .
H303_201 H 0.191996 0.033 0.623199 0.094 Uiso 1 1 calc R U . . .
C304_201 C 0.2799(9) 0.0479(8) 0.6109(6) 0.073(4) Uani 1 1 d . U . . .
H304_201 H 0.305363 0.003741 0.609854 0.088 Uiso 1 1 calc R U . . .
C312_201 C 0.0741(10) 0.1016(10) 0.6526(13) 0.134(9) Uani 1 1 d . U . . .
H31C_201 H 0.025638 0.122348 0.655334 0.201 Uiso 1 1 calc R U . . .
H31D_201 H 0.088578 0.069788 0.623865 0.201 Uiso 1 1 calc R U . . .
H31E_201 H 0.086909 0.080406 0.69171 0.201 Uiso 1 1 calc R U . . .
C203_201 C 0.4249(8) -0.1201(8) 0.7108(7) 0.077(4) Uani 1 1 d . U . . .
H203_201 H 0.40558 -0.152471 0.721967 0.092 Uiso 1 1 calc R U . . .
C310_201 C 0.3142(8) 0.0897(8) 0.6025(5) 0.062(4) Uani 1 1 d . U . . .
C112_201 C 0.4314(10) -0.2110(8) 0.8957(8) 0.092(5) Uani 1 1 d . U . . .
H11C_201 H 0.454175 -0.252928 0.88071 0.137 Uiso 1 1 calc R U . . .
H11D_201 H 0.420381 -0.216672 0.938835 0.137 Uiso 1 1 calc R U . . .
H11E_201 H 0.390398 -0.188896 0.876878 0.137 Uiso 1 1 calc R U . . .
C107_201 C 0.4953(8) 0.0758(7) 0.9245(6) 0.076(4) Uani 1 1 d . U . . .
H107_201 H 0.520902 0.102974 0.912794 0.091 Uiso 1 1 calc R U . . .
C305_201 C 0.3816(8) 0.0743(7) 0.5848(6) 0.064(4) Uani 1 1 d . U . . .
C307_201 C 0.3687(8) 0.1879(8) 0.5746(6) 0.073(4) Uani 1 1 d . U . . .
H307_201 H 0.388392 0.219955 0.563305 0.087 Uiso 1 1 calc R U . . .
C106_201 C 0.4466(8) 0.0914(7) 0.9696(5) 0.067(4) Uani 1 1 d . U . . .
C407_201 C 0.1907(9) 0.3402(8) 0.7476(8) 0.089(5) Uani 1 1 d . U . . .
H407_201 H 0.208392 0.373388 0.746276 0.107 Uiso 1 1 calc R U . . .
C105_201 C 0.4026(7) 0.0554(7) 0.9836(5) 0.060(4) Uani 1 1 d . U . . .
C306_201 C 0.4072(8) 0.1203(8) 0.5689(6) 0.069(4) Uani 1 1 d . U . . .
C512_201 C 0.2028(9) -0.0155(9) 1.0809(11) 0.114(7) Uani 1 1 d . U . . .
H51A_201 H 0.220366 -0.054325 1.107789 0.171 Uiso 1 1 calc R U . . .
H51B_201 H 0.163085 0.014362 1.101254 0.171 Uiso 1 1 calc R U . . .
H51C_201 H 0.191116 -0.026763 1.045494 0.171 Uiso 1 1 calc R U . . .
C213_201 C 0.6464(10) 0.0350(9) 0.7693(8) 0.094(6) Uani 1 1 d . U . . .
H21C_201 H 0.679159 0.028882 0.796687 0.141 Uiso 1 1 calc R U . . .
H21D_201 H 0.668342 0.03333 0.728443 0.141 Uiso 1 1 calc R U . . .
H21E_201 H 0.61109 0.076661 0.773085 0.141 Uiso 1 1 calc R U . . .
C503_201 C 0.1706(8) 0.0947(8) 1.0038(7) 0.084(5) Uani 1 1 d . U . . .
H503_201 H 0.142856 0.069371 1.010744 0.101 Uiso 1 1 calc R U . . .
C412_201 C 0.0087(12) 0.1513(14) 0.9155(9) 0.127(8) Uani 1 1 d . U . . .
H41A_201 H -0.018959 0.148256 0.953284 0.19 Uiso 1 1 calc R U . . .
H41B_201 H -0.014166 0.149045 0.882747 0.19 Uiso 1 1 calc R U . . .
H41C_201 H 0.051379 0.115867 0.915905 0.19 Uiso 1 1 calc R U . . .
C207_201 C 0.5606(7) 0.0209(8) 0.6951(7) 0.072(4) Uani 1 1 d . U . . .
H207_201 H 0.582576 0.050942 0.68198 0.087 Uiso 1 1 calc R U . . .
C411_201 C 0.0910(9) 0.2857(10) 0.9139(8) 0.114(7) Uani 1 1 d . U . . .
H41D_201 H 0.056293 0.276519 0.943653 0.137 Uiso 1 1 calc R U . . .
H41E_201 H 0.077944 0.332724 0.905252 0.137 Uiso 1 1 calc R U . . .
C511_201 C 0.3446(7) 0.0762(7) 1.0334(5) 0.076(5) Uani 1 1 d . U . . .
H51D_201 H 0.34557 0.038404 1.062116 0.091 Uiso 1 1 calc R U . . .
H51E_201 H 0.351645 0.107802 1.054836 0.091 Uiso 1 1 calc R U . . .
C308_201 C 0.3036(9) 0.2030(8) 0.5966(6) 0.074(4) Uani 1 1 d . U . . .
H308_201 H 0.278794 0.246015 0.604019 0.089 Uiso 1 1 calc R U . . .
C313_201 C 0.4831(8) 0.1384(8) 0.4861(6) 0.089(5) Uani 1 1 d . U . . .
H31F_201 H 0.530595 0.127759 0.472331 0.133 Uiso 1 1 calc R U . . .
H31G_201 H 0.462077 0.123535 0.459158 0.133 Uiso 1 1 calc R U . . .
H31H_201 H 0.462048 0.184848 0.486553 0.133 Uiso 1 1 calc R U . . .
C507_201 C 0.2609(8) 0.2727(8) 0.9568(6) 0.105(6) Uani 1 1 d . U . . .
H507_201 H 0.28573 0.300119 0.955851 0.126 Uiso 1 1 calc R U . . .
C212_201 C 0.3610(9) -0.1522(9) 0.6294(8) 0.093(5) Uani 1 1 d . U . . .
H21F_201 H 0.337318 -0.153933 0.596967 0.14 Uiso 1 1 calc R U . . .
H21G_201 H 0.399964 -0.191328 0.633088 0.14 Uiso 1 1 calc R U . . .
H21H_201 H 0.331216 -0.148701 0.666702 0.14 Uiso 1 1 calc R U . . .
C513_201 C 0.1991(18) 0.4049(13) 0.9210(9) 0.195(17) Uani 1 1 d . U . . .
H51F_201 H 0.169568 0.448953 0.911854 0.292 Uiso 1 1 calc R U . . .
H51G_201 H 0.216427 0.401109 0.958847 0.292 Uiso 1 1 calc R U . . .
H51H_201 H 0.236183 0.393686 0.889295 0.292 Uiso 1 1 calc R U . . .
C113_201 C 0.4685(9) 0.1857(8) 0.9819(6) 0.078(5) Uani 1 1 d . U . . .
H11F_201 H 0.455295 0.21957 1.008473 0.117 Uiso 1 1 calc R U . . .
H11G_201 H 0.516473 0.162256 0.981134 0.117 Uiso 1 1 calc R U . . .
H11H_201 H 0.458132 0.204774 0.941721 0.117 Uiso 1 1 calc R U . . .
C413_201 C 0.2658(7) 0.3672(8) 0.6394(8) 0.077(5) Uani 1 1 d . U . . .
H41F_201 H 0.279737 0.379342 0.597869 0.116 Uiso 1 1 calc R U . . .
H41G_201 H 0.244042 0.405706 0.660187 0.116 Uiso 1 1 calc R U . . .
H41H_201 H 0.304858 0.339162 0.658653 0.116 Uiso 1 1 calc R U . . .
C410_201 C 0.1291(9) 0.2507(9) 0.7493(7) 0.082(5) Uani 1 1 d . U . . .
N1_301 N 0.1768(8) 0.4033(8) 0.2754(7) 0.101(5) Uani 1 1 d . U . . .
C1_301 C 0.189(2) 0.3772(13) 0.3307(13) 0.27(2) Uani 1 1 d . U . . .
H1A_301 H 0.149548 0.394384 0.358513 0.412 Uiso 1 1 calc R U . . .
H1B_301 H 0.201666 0.330663 0.332609 0.412 Uiso 1 1 calc R U . . .
H1C_301 H 0.226118 0.3875 0.341316 0.412 Uiso 1 1 calc R U . . .
C2_301 C 0.1155(17) 0.4048(19) 0.259(2) 0.242(18) Uani 1 1 d . U . . .
H2A_301 H 0.080234 0.417919 0.291828 0.363 Uiso 1 1 calc R U . . .
H2B_301 H 0.10404 0.435345 0.223722 0.363 Uiso 1 1 calc R U . . .
H2C_301 H 0.120104 0.362078 0.250002 0.363 Uiso 1 1 calc R U . . .
C3_301 C 0.225(2) 0.386(2) 0.2320(13) 0.31(2) Uani 1 1 d . U . . .
H3A_301 H 0.208817 0.408383 0.194268 0.469 Uiso 1 1 calc R U . . .
H3B_301 H 0.262757 0.396404 0.239007 0.469 Uiso 1 1 calc R U . . .
H3C_301 H 0.238305 0.339567 0.230301 0.469 Uiso 1 1 calc R U . . .
C4_301 C 0.1598(16) 0.4742(13) 0.2733(13) 0.182(12) Uani 1 1 d . U . . .
H4A_301 H 0.123934 0.490909 0.304831 0.272 Uiso 1 1 calc R U . . .
H4B_301 H 0.199182 0.483303 0.279189 0.272 Uiso 1 1 calc R U . . .
H4C_301 H 0.145269 0.494656 0.234587 0.272 Uiso 1 1 calc R U . . .
N1_401 N 0.3262(7) 0.1201(7) 0.7981(6) 0.081(4) Uani 1 1 d . U . . .
C1_401 C 0.3783(13) 0.0579(14) 0.7796(14) 0.203(14) Uani 1 1 d . U . . .
H1A_401 H 0.36007 0.039046 0.753761 0.305 Uiso 1 1 calc R U . . .
H1B_401 H 0.417605 0.066413 0.758149 0.305 Uiso 1 1 calc R U . . .
H1C_401 H 0.391054 0.028066 0.815082 0.305 Uiso 1 1 calc R U . . .
C2_401 C 0.2738(18) 0.1068(15) 0.8372(17) 0.221(17) Uani 1 1 d . U . . .
H2A_401 H 0.256127 0.081036 0.81828 0.332 Uiso 1 1 calc R U . . .
H2B_401 H 0.290892 0.083181 0.874168 0.332 Uiso 1 1 calc R U . . .
H2C_401 H 0.238185 0.147118 0.846091 0.332 Uiso 1 1 calc R U . . .
C3_401 C 0.2983(17) 0.1641(17) 0.7460(12) 0.223(16) Uani 1 1 d . U . . .
H3A_401 H 0.287483 0.140205 0.719091 0.335 Uiso 1 1 calc R U . . .
H3B_401 H 0.257825 0.198406 0.759614 0.335 Uiso 1 1 calc R U . . .
H3C_401 H 0.331164 0.182616 0.724967 0.335 Uiso 1 1 calc R U . . .
C4_401 C 0.341(2) 0.1552(17) 0.8346(15) 0.228(17) Uani 1 1 d . U . . .
H4A_401 H 0.377112 0.1693 0.814633 0.342 Uiso 1 1 calc R U . . .
H4B_401 H 0.301142 0.192603 0.843524 0.342 Uiso 1 1 calc R U . . .
H4C_401 H 0.353849 0.128666 0.871601 0.342 Uiso 1 1 calc R U . . .
B1_510 B 0.2964(10) 0.7383(10) 0.3428(9) 0.081(5) Uani 1 1 d . U . . .
C1_510 C 0.2292(9) 0.7532(9) 0.3872(7) 0.081(4) Uani 1 1 d . U . . .
C2_510 C 0.2184(8) 0.7114(8) 0.4370(7) 0.081(4) Uani 1 1 d . U . . .
H2_510 H 0.250685 0.669847 0.442601 0.097 Uiso 1 1 calc R U . . .
C3_510 C 0.1609(9) 0.7295(10) 0.4789(8) 0.085(5) Uani 1 1 d . U . . .
C4_510 C 0.1139(10) 0.7907(10) 0.4709(8) 0.091(5) Uani 1 1 d . U . . .
H4_510 H 0.074817 0.802828 0.498314 0.109 Uiso 1 1 calc R U . . .
C5_510 C 0.1229(10) 0.8343(9) 0.4240(8) 0.091(5) Uani 1 1 d . U . . .
C6_510 C 0.1816(9) 0.8155(9) 0.3845(7) 0.087(5) Uani 1 1 d . U . . .
H6_510 H 0.189573 0.846605 0.354364 0.104 Uiso 1 1 calc R U . . .
C7_510 C 0.3463(9) 0.7704(9) 0.3604(8) 0.084(5) Uani 1 1 d . U . . .
C8_510 C 0.4167(10) 0.7505(9) 0.3414(9) 0.099(5) Uani 1 1 d . U . . .
H8_510 H 0.43522 0.71247 0.321937 0.119 Uiso 1 1 calc R U . . .
C9_510 C 0.4579(10) 0.7783(11) 0.3479(9) 0.097(5) Uani 1 1 d . U . . .
C10_510 C 0.4364(11) 0.8278(10) 0.3864(9) 0.100(5) Uani 1 1 d . U . . .
H10_510 H 0.466819 0.844473 0.397493 0.12 Uiso 1 1 calc R U . . .
C11_510 C 0.3682(8) 0.8509(7) 0.4075(7) 0.065(4) Uani 1 1 d . U . . .
C12_510 C 0.3252(9) 0.8206(8) 0.3967(8) 0.087(5) Uani 1 1 d . U . . .
H12_510 H 0.280357 0.83463 0.414577 0.104 Uiso 1 1 calc R U . . .
C13_510 C 0.3333(9) 0.6618(10) 0.3403(9) 0.090(5) Uani 1 1 d . U . . .
C14_510 C 0.3155(10) 0.6250(9) 0.3041(9) 0.101(5) Uani 1 1 d . U . . .
H14_510 H 0.280646 0.645938 0.279743 0.121 Uiso 1 1 calc R U . . .
C15_510 C 0.3480(12) 0.5600(10) 0.3038(9) 0.106(6) Uani 1 1 d . U . . .
C16_510 C 0.3976(12) 0.5240(11) 0.3374(10) 0.117(6) Uani 1 1 d . U . . .
H16_510 H 0.41918 0.47928 0.335292 0.14 Uiso 1 1 calc R U . . .
C17_510 C 0.4146(13) 0.5582(12) 0.3758(12) 0.127(7) Uani 1 1 d . U . . .
C18_510 C 0.3815(10) 0.6250(10) 0.3770(10) 0.103(6) Uani 1 1 d . U . . .
H18_510 H 0.392875 0.645837 0.404485 0.123 Uiso 1 1 calc R U . . .
C19_510 C 0.2831(9) 0.7680(9) 0.2720(8) 0.083(4) Uani 1 1 d . U . . .
C20_510 C 0.2210(10) 0.7753(10) 0.2555(9) 0.102(5) Uani 1 1 d . U . . .
H20_510 H 0.188085 0.76534 0.283694 0.122 Uiso 1 1 calc R U . . .
C21_510 C 0.2079(11) 0.7988(11) 0.1935(9) 0.106(6) Uani 1 1 d . U . . .
C22_510 C 0.2584(10) 0.8083(9) 0.1543(8) 0.092(5) Uani 1 1 d . U . . .
H22_510 H 0.252336 0.816935 0.11335 0.11 Uiso 1 1 calc R U . . .
C23_510 C 0.3150(10) 0.8063(10) 0.1696(9) 0.095(5) Uani 1 1 d . U . . .
C24_510 C 0.3311(9) 0.7826(8) 0.2318(8) 0.088(5) Uani 1 1 d . U . . .
H24_510 H 0.373061 0.77783 0.243205 0.106 Uiso 1 1 calc R U . . .
C25_510 C 0.1484(11) 0.6867(11) 0.5260(7) 0.092(5) Uani 1 1 d . U . . .
C26_510 C 0.0746(11) 0.9026(10) 0.4185(10) 0.095(5) Uani 1 1 d . U . . .
C27_510 C 0.5221(13) 0.7620(15) 0.3274(11) 0.119(7) Uani 1 1 d . U . . .
C28_510 C 0.3369(9) 0.9051(9) 0.4453(9) 0.082(5) Uani 1 1 d . U . . .
C29_510 C 0.3249(19) 0.5245(15) 0.2678(13) 0.149(9) Uani 1 1 d . U . . .
C30_510 C 0.4642(16) 0.5277(14) 0.4135(16) 0.151(9) Uani 1 1 d . U . . .
C31_510 C 0.1458(13) 0.8043(16) 0.1756(10) 0.125(7) Uani 1 1 d . U . . .
C32_510 C 0.3680(12) 0.8196(11) 0.1268(11) 0.105(6) Uani 1 1 d . U . . .
F2_510 F 0.1882(8) 0.6229(7) 0.5193(6) 0.144(5) Uani 1 1 d . U . . .
F1_510 F 0.1621(7) 0.6947(7) 0.5788(5) 0.131(4) Uani 1 1 d . U . . .
F3_510 F 0.0889(6) 0.6825(6) 0.5353(5) 0.118(4) Uani 1 1 d . U . . .
F4_510 F 0.0233(7) 0.9103(7) 0.4549(6) 0.168(6) Uani 1 1 d . U . . .
F5_510 F 0.0585(6) 0.9165(6) 0.3620(5) 0.121(4) Uani 1 1 d . U . . .
F6_510 F 0.1034(8) 0.9447(6) 0.4219(5) 0.137(5) Uani 1 1 d . U . . .
F12_510 F 0.3076(7) 0.8926(7) 0.4952(6) 0.141(5) Uani 1 1 d . U . . .
F11_510 F 0.2897(6) 0.9556(6) 0.4167(6) 0.129(4) Uani 1 1 d . U . . .
F10_510 F 0.3806(5) 0.9316(4) 0.4533(5) 0.092(3) Uani 1 1 d . U . . .
F7_510 F 0.5435(7) 0.7259(13) 0.2833(9) 0.252(12) Uani 1 1 d . U . . .
F8_510 F 0.5639(9) 0.7156(9) 0.3679(12) 0.218(8) Uani 1 1 d . U . . .
F9_510 F 0.5580(8) 0.7967(8) 0.3220(6) 0.154(5) Uani 1 1 d . U . . .
F18_510 F 0.5186(9) 0.5390(9) 0.4003(11) 0.222(10) Uani 1 1 d . U . . .
F17_510 F 0.4447(11) 0.5429(9) 0.4739(10) 0.214(8) Uani 1 1 d . U . . .
F16_510 F 0.4804(7) 0.4630(6) 0.4241(8) 0.158(5) Uani 1 1 d . U . . .
F15_510 F 0.2773(10) 0.5581(8) 0.2341(8) 0.184(7) Uani 1 1 d . U . . .
F14_510 F 0.3804(15) 0.4956(13) 0.2203(11) 0.268(11) Uani 1 1 d . U . . .
F13_510 F 0.3136(15) 0.4771(11) 0.2926(11) 0.260(12) Uani 1 1 d . U . . .
F24_510 F 0.4271(6) 0.8005(7) 0.1466(5) 0.129(4) Uani 1 1 d . U . . .
F23_510 F 0.3521(6) 0.8821(6) 0.1121(6) 0.136(5) Uani 1 1 d . U . . .
F22_510 F 0.3761(7) 0.7946(8) 0.0762(5) 0.146(5) Uani 1 1 d . U . . .
F19_510 F 0.1325(9) 0.8319(16) 0.1249(8) 0.282(12) Uani 1 1 d . U . . .
F20_510 F 0.0905(9) 0.8356(10) 0.2139(8) 0.186(7) Uani 1 1 d . U . . .
F21_510 F 0.1334(10) 0.7551(12) 0.1724(12) 0.240(10) Uani 1 1 d . U . . .
B1_601 B 0.2078(11) 0.7426(10) 0.7752(9) 0.085(5) Uani 1 1 d . U . . .
C1_601 C 0.1250(8) 0.7501(8) 0.7859(7) 0.074(4) Uani 1 1 d . U . . .
C2_601 C 0.0942(8) 0.7345(8) 0.7445(7) 0.081(4) Uani 1 1 d . U . . .
H2_601 H 0.120465 0.719204 0.708876 0.097 Uiso 1 1 calc R U . . .
C3_601 C 0.0276(9) 0.7398(9) 0.7518(7) 0.086(5) Uani 1 1 d . U . . .
C4_601 C -0.0135(9) 0.7704(8) 0.7999(7) 0.087(5) Uani 1 1 d . U . . .
H4_601 H -0.060184 0.779578 0.803549 0.105 Uiso 1 1 calc R U . . .
C5_601 C 0.0138(9) 0.7867(9) 0.8411(7) 0.088(5) Uani 1 1 d . U . . .
C6_601 C 0.0814(9) 0.7789(8) 0.8337(7) 0.078(4) Uani 1 1 d . U . . .
H6_601 H 0.098387 0.793678 0.862181 0.094 Uiso 1 1 calc R U . . .
C7_601 C 0.2526(10) 0.6698(10) 0.7959(9) 0.102(6) Uani 1 1 d . U . . .
C8_601 C 0.3109(9) 0.6555(9) 0.8211(8) 0.093(5) Uani 1 1 d . U . . .
H8_601 H 0.321732 0.690213 0.829876 0.111 Uiso 1 1 calc R U . . .
C9_601 C 0.3557(10) 0.5924(11) 0.8349(10) 0.114(6) Uani 1 1 d . U . . .
C10_601 C 0.3419(12) 0.5431(11) 0.8217(14) 0.153(8) Uani 1 1 d . U . . .
H10_601 H 0.368167 0.500817 0.835101 0.184 Uiso 1 1 calc R U . . .
C11_601 C 0.2894(14) 0.5525(13) 0.7885(16) 0.170(9) Uani 1 1 d . U . . .
C12_601 C 0.2408(12) 0.6186(11) 0.7815(14) 0.148(8) Uani 1 1 d . U . . .
H12_601 H 0.200056 0.625411 0.766535 0.178 Uiso 1 1 calc R U . . .
C13_601 C 0.2238(8) 0.7583(9) 0.7033(7) 0.080(4) Uani 1 1 d . U . . .
C14_601 C 0.1853(10) 0.8133(9) 0.6743(8) 0.090(5) Uani 1 1 d . U . . .
H14_601 H 0.15061 0.842927 0.697179 0.107 Uiso 1 1 calc R U . . .
C15_601 C 0.1941(10) 0.8292(9) 0.6115(8) 0.089(5) Uani 1 1 d . U . . .
C16_601 C 0.2436(10) 0.7911(9) 0.5760(9) 0.090(5) Uani 1 1 d . U . . .
H16_601 H 0.249984 0.801657 0.534265 0.108 Uiso 1 1 calc R U . . .
C17_601 C 0.2841(9) 0.7361(10) 0.6044(7) 0.088(5) Uani 1 1 d . U . . .
C18_601 C 0.2780(9) 0.7178(8) 0.6675(8) 0.085(5) Uani 1 1 d . U . . .
H18_601 H 0.309103 0.680017 0.684585 0.102 Uiso 1 1 calc R U . . .
C19_601 C 0.2156(9) 0.7948(9) 0.8115(7) 0.086(5) Uani 1 1 d . U . . .
C20_601 C 0.2250(9) 0.8521(10) 0.7893(8) 0.096(5) Uani 1 1 d . U . . .
H20_601 H 0.228965 0.861495 0.747364 0.115 Uiso 1 1 calc R U . . .
C21_601 C 0.2292(9) 0.8963(9) 0.8219(8) 0.086(5) Uani 1 1 d . U . . .
C22_601 C 0.2294(10) 0.8811(10) 0.8834(8) 0.095(5) Uani 1 1 d . U . . .
H22_601 H 0.237132 0.90871 0.906652 0.114 Uiso 1 1 calc R U . . .
C23_601 C 0.2189(10) 0.8284(11) 0.9094(8) 0.094(5) Uani 1 1 d . U . . .
C24_601 C 0.2133(9) 0.7842(9) 0.8753(8) 0.092(5) Uani 1 1 d . U . . .
H24_601 H 0.207826 0.74592 0.894969 0.111 Uiso 1 1 calc R U . . .
C25_601 C -0.0022(12) 0.7202(12) 0.7069(8) 0.108(6) Uani 1 1 d . U . . .
C26_601 C -0.0308(11) 0.8211(12) 0.8928(9) 0.094(5) Uani 1 1 d . U . . .
C27_601 C 0.4115(14) 0.5825(16) 0.8671(13) 0.133(8) Uani 1 1 d . U . . .
C28_601 C 0.274(2) 0.5018(15) 0.766(2) 0.188(11) Uani 1 1 d . U . . .
C29_601 C 0.1487(12) 0.8912(11) 0.5825(9) 0.104(6) Uani 1 1 d . U . . .
C30_601 C 0.3423(14) 0.6891(15) 0.5729(11) 0.125(7) Uani 1 1 d . U . . .
C31_601 C 0.2423(12) 0.9528(11) 0.7954(10) 0.103(6) Uani 1 1 d . U . . .
C32_601 C 0.2172(15) 0.8121(16) 0.9738(9) 0.133(8) Uani 1 1 d . U . . .
F2_601 F 0.0252(7) 0.7240(12) 0.6540(6) 0.216(9) Uani 1 1 d . U . . .
F1_601 F 0.0049(11) 0.6596(7) 0.7185(10) 0.206(8) Uani 1 1 d . U . . .
F3_601 F -0.0650(6) 0.7469(7) 0.7061(6) 0.129(4) Uani 1 1 d . U . . .
F4_601 F -0.0060(9) 0.7888(11) 0.9442(7) 0.212(8) Uani 1 1 d . U . . .
F5_601 F -0.0839(7) 0.8091(10) 0.9045(7) 0.192(8) Uani 1 1 d . U . . .
F6_601 F -0.0319(12) 0.8700(8) 0.8969(8) 0.218(10) Uani 1 1 d . U . . .
F12_601 F 0.2153(10) 0.4967(8) 0.7866(12) 0.230(10) Uani 1 1 d . U . . .
F11_601 F 0.2864(14) 0.5023(13) 0.7028(14) 0.251(10) Uani 1 1 d . U . . .
F10_601 F 0.3180(12) 0.4440(8) 0.7844(14) 0.283(13) Uani 1 1 d . U . . .
F7_601 F 0.4221(7) 0.6350(8) 0.8758(7) 0.153(5) Uani 1 1 d . U . . .
F8_601 F 0.4696(8) 0.5522(9) 0.8330(8) 0.172(6) Uani 1 1 d . U . . .
F9_601 F 0.4175(8) 0.5468(8) 0.9172(7) 0.179(6) Uani 1 1 d . U . . .
F18_601 F 0.3961(8) 0.6736(13) 0.5859(9) 0.258(11) Uani 1 1 d . U . . .
F17_601 F 0.3331(12) 0.6422(11) 0.5634(14) 0.247(10) Uani 1 1 d . U . . .
F16_601 F 0.3516(9) 0.7090(12) 0.5159(8) 0.241(10) Uani 1 1 d . U . . .
F15_601 F 0.0869(8) 0.8894(7) 0.5874(7) 0.156(5) Uani 1 1 d . U . . .
F14_601 F 0.1636(7) 0.9036(6) 0.5256(5) 0.139(4) Uani 1 1 d . U . . .
F13_601 F 0.1412(8) 0.9408(6) 0.6111(6) 0.146(5) Uani 1 1 d . U . . .
F24_601 F 0.1726(13) 0.7923(12) 0.9996(7) 0.219(9) Uani 1 1 d . U . . .
F23_601 F 0.2120(14) 0.8562(11) 1.0017(6) 0.240(10) Uani 1 1 d . U . . .
F22_601 F 0.2707(15) 0.7649(14) 0.9892(7) 0.324(15) Uani 1 1 d . U . . .
F19_601 F 0.2953(7) 0.9630(6) 0.8074(6) 0.132(4) Uani 1 1 d . U . . .
F20_601 F 0.1918(6) 1.0062(6) 0.8099(8) 0.164(6) Uani 1 1 d . U . . .
F21_601 F 0.2563(10) 0.9564(7) 0.7346(7) 0.171(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
O301_101 C302_101 1.390(15) . ?
O301_101 C312_101 1.416(16) . ?
O201_101 C202_101 1.388(19) . ?
O201_101 C212_101 1.413(19) . ?
O101_101 C102_101 1.359(18) . ?
O101_101 C112_101 1.405(18) . ?
O502_101 C506_101 1.383(18) . ?
O502_101 C513_101 1.41(2) . ?
O302_101 C306_101 1.357(16) . ?
O302_101 C313_101 1.379(18) . ?
O402_101 C406_101 1.400(17) . ?
O402_101 C413_101 1.44(2) . ?
O202_101 C206_101 1.396(18) . ?
O202_101 C213_101 1.404(18) . ?
C404_101 C403_101 1.393(19) . ?
C404_101 C410_101 1.440(18) . ?
C404_101 H404_101 0.95 . ?
O501_101 C502_101 1.372(17) . ?
O501_101 C512_101 1.461(18) . ?
O401_101 C412_101 1.400(17) . ?
O401_101 C402_101 1.412(17) . ?
C209_101 C201_101 1.39(2) . ?
C209_101 C208_101 1.403(19) . ?
C209_101 C210_101 1.428(19) . ?
C409_101 C410_101 1.398(17) . ?
C409_101 C408_101 1.42(2) . ?
C409_101 C401_101 1.426(19) . ?
C110_101 C104_101 1.36(2) . ?
C110_101 C105_101 1.44(2) . ?
C110_101 C109_101 1.51(2) . ?
C202_101 C201_101 1.37(2) . ?
C202_101 C203_101 1.39(2) . ?
C301_101 C302_101 1.397(19) . ?
C301_101 C309_101 1.432(18) . ?
C301_101 C311_101 1.531(19) . ?
C210_101 C205_101 1.40(2) . ?
C210_101 C204_101 1.42(2) . ?
C502_101 C501_101 1.36(2) . ?
C502_101 C503_101 1.37(2) . ?
C102_101 C101_101 1.35(2) . ?
C102_101 C103_101 1.44(2) . ?
C504_101 C510_101 1.38(2) . ?
C504_101 C503_101 1.42(2) . ?
C504_101 H504_101 0.95 . ?
C302_101 C303_101 1.374(19) . ?
C104_101 C103_101 1.38(2) . ?
C104_101 H104_101 0.95 . ?
C201_101 C211_101 1.56(2) . ?
O102_101 C113_101 1.35(2) . ?
O102_101 C106_101 1.37(2) . ?
C204_101 C203_101 1.42(2) . ?
C204_101 H204_101 0.95 . ?
C408_101 C407_101 1.38(2) . ?
C408_101 H408_101 0.95 . ?
C109_101 C108_101 1.36(2) . ?
C109_101 C101_101 1.38(2) . ?
C208_101 C207_101 1.330(19) . ?
C208_101 H208_101 0.95 . ?
C211_101 C305_101 1.47(2) . ?
C211_101 H21A_101 0.99 . ?
C211_101 H21B_101 0.99 . ?
C405_101 C410_101 1.377(18) . ?
C405_101 C406_101 1.408(19) . ?
C405_101 C311_101 1.543(18) . ?
C402_101 C403_101 1.33(2) . ?
C402_101 C401_101 1.43(2) . ?
C501_101 C509_101 1.36(2) . ?
C501_101 C511_101 1.59(2) . ?
C206_101 C205_101 1.38(2) . ?
C206_101 C207_101 1.42(2) . ?
C108_101 C107_101 1.40(2) . ?
C108_101 H108_101 0.95 . ?
C111_101 C101_101 1.55(2) . ?
C111_101 C205_101 1.55(2) . ?
C111_101 H11A_101 0.99 . ?
C111_101 H11B_101 0.99 . ?
C311_101 H31A_101 0.99 . ?
C311_101 H31B_101 0.99 . ?
C510_101 C505_101 1.39(2) . ?
C510_101 C509_101 1.48(2) . ?
C403_101 H403_101 0.95 . ?
C309_101 C310_101 1.398(18) . ?
C309_101 C308_101 1.476(19) . ?
C505_101 C506_101 1.37(2) . ?
C505_101 C411_101 1.54(2) . ?
C509_101 C508_101 1.45(2) . ?
C508_101 C507_101 1.36(2) . ?
C508_101 H508_101 0.95 . ?
C406_101 C407_101 1.40(2) . ?
C401_101 C411_101 1.54(2) . ?
C103_101 H103_101 0.95 . ?
C506_101 C507_101 1.36(2) . ?
C303_101 C304_101 1.354(18) . ?
C303_101 H303_101 0.95 . ?
C304_101 C310_101 1.420(18) . ?
C304_101 H304_101 0.95 . ?
C312_101 H31C_101 0.98 . ?
C312_101 H31D_101 0.98 . ?
C312_101 H31E_101 0.98 . ?
C203_101 H203_101 0.95 . ?
C310_101 C305_101 1.463(19) . ?
C112_101 H11C_101 0.98 . ?
C112_101 H11D_101 0.98 . ?
C112_101 H11E_101 0.98 . ?
C107_101 C106_101 1.43(2) . ?
C107_101 H107_101 0.95 . ?
C305_101 C306_101 1.40(2) . ?
C307_101 C308_101 1.332(19) . ?
C307_101 C306_101 1.38(2) . ?
C307_101 H307_101 0.95 . ?
C106_101 C105_101 1.31(2) . ?
C407_101 H407_101 0.95 . ?
C105_101 C511_101 1.51(2) . ?
C512_101 H51A_101 0.98 . ?
C512_101 H51B_101 0.98 . ?
C512_101 H51C_101 0.98 . ?
C213_101 H21C_101 0.98 . ?
C213_101 H21D_101 0.98 . ?
C213_101 H21E_101 0.98 . ?
C503_101 H503_101 0.95 . ?
C412_101 H41A_101 0.98 . ?
C412_101 H41B_101 0.98 . ?
C412_101 H41C_101 0.98 . ?
C207_101 H207_101 0.95 . ?
C411_101 H41D_101 0.99 . ?
C411_101 H41E_101 0.99 . ?
C511_101 H51D_101 0.99 . ?
C511_101 H51E_101 0.99 . ?
C308_101 H308_101 0.95 . ?
C313_101 H31F_101 0.98 . ?
C313_101 H31G_101 0.98 . ?
C313_101 H31H_101 0.98 . ?
C507_101 H507_101 0.95 . ?
C212_101 H21F_101 0.98 . ?
C212_101 H21G_101 0.98 . ?
C212_101 H21H_101 0.98 . ?
C513_101 H51F_101 0.98 . ?
C513_101 H51G_101 0.98 . ?
C513_101 H51H_101 0.98 . ?
C113_101 H11F_101 0.98 . ?
C113_101 H11G_101 0.98 . ?
C113_101 H11H_101 0.98 . ?
C413_101 H41F_101 0.98 . ?
C413_101 H41G_101 0.98 . ?
C413_101 H41H_101 0.98 . ?
O301_201 C302_201 1.389(19) . ?
O301_201 C312_201 1.41(2) . ?
O201_201 C202_201 1.366(17) . ?
O201_201 C212_201 1.417(18) . ?
O101_201 C112_201 1.390(19) . ?
O101_201 C102_201 1.416(18) . ?
O502_201 C506_201 1.36(2) . ?
O502_201 C513_201 1.40(4) . ?
O302_201 C313_201 1.424(17) . ?
O302_201 C306_201 1.430(18) . ?
O402_201 C406_201 1.34(2) . ?
O402_201 C413_201 1.441(18) . ?
O202_201 C206_201 1.386(17) . ?
O202_201 C213_201 1.399(17) . ?
C404_201 C403_201 1.34(2) . ?
C404_201 C410_201 1.46(2) . ?
C404_201 H404_201 0.95 . ?
O501_201 C512_201 1.428(19) . ?
O501_201 C502_201 1.431(19) . ?
O401_201 C402_201 1.35(2) . ?
O401_201 C412_201 1.38(3) . ?
C209_201 C201_201 1.383(19) . ?
C209_201 C208_201 1.416(19) . ?
C209_201 C210_201 1.452(19) . ?
C409_201 C401_201 1.42(3) . ?
C409_201 C408_201 1.44(2) . ?
C409_201 C410_201 1.45(2) . ?
C110_201 C105_201 1.383(19) . ?
C110_201 C109_201 1.390(19) . ?
C110_201 C104_201 1.43(2) . ?
C202_201 C201_201 1.36(2) . ?
C202_201 C203_201 1.38(2) . ?
C301_201 C302_201 1.34(2) . ?
C301_201 C309_201 1.40(2) . ?
C301_201 C311_201 1.64(2) . ?
C210_201 C204_201 1.40(2) . ?
C210_201 C205_201 1.47(2) . ?
C502_201 C503_201 1.37(2) . ?
C502_201 C501_201 1.39(2) . ?
C102_201 C103_201 1.40(2) . ?
C102_201 C101_201 1.42(2) . ?
C504_201 C503_201 1.36(2) . ?
C504_201 C510_201 1.42(2) . ?
C504_201 H504_201 0.95 . ?
C302_201 C303_201 1.42(2) . ?
C104_201 C103_201 1.36(2) . ?
C104_201 H104_201 0.95 . ?
C201_201 C211_201 1.53(2) . ?
O102_201 C113_201 1.402(17) . ?
O102_201 C106_201 1.409(17) . ?
C204_201 C203_201 1.34(2) . ?
C204_201 H204_201 0.95 . ?
C408_201 C407_201 1.31(2) . ?
C408_201 H408_201 0.95 . ?
C109_201 C101_201 1.40(2) . ?
C109_201 C108_201 1.45(2) . ?
C208_201 C207_201 1.35(2) . ?
C208_201 H208_201 0.95 . ?
C211_201 C305_201 1.58(2) . ?
C211_201 H21A_201 0.99 . ?
C211_201 H21B_201 0.99 . ?
C405_201 C410_201 1.40(2) . ?
C405_201 C406_201 1.42(2) . ?
C405_201 C311_201 1.51(2) . ?
C402_201 C401_201 1.37(3) . ?
C402_201 C403_201 1.43(3) . ?
C501_201 C509_201 1.39(2) . ?
C501_201 C511_201 1.539(19) . ?
C206_201 C205_201 1.342(19) . ?
C206_201 C207_201 1.45(2) . ?
C108_201 C107_201 1.37(2) . ?
C108_201 H108_201 0.95 . ?
C111_201 C205_201 1.53(2) . ?
C111_201 C101_201 1.546(19) . ?
C111_201 H11A_201 0.99 . ?
C111_201 H11B_201 0.99 . ?
C311_201 H31A_201 0.99 . ?
C311_201 H31B_201 0.99 . ?
C510_201 C509_201 1.31(2) . ?
C510_201 C505_201 1.46(2) . ?
C403_201 H403_201 0.95 . ?
C309_201 C308_201 1.38(2) . ?
C309_201 C310_201 1.50(2) . ?
C505_201 C506_201 1.41(3) . ?
C505_201 C411_201 1.55(2) . ?
C509_201 C508_201 1.51(2) . ?
C508_201 C507_201 1.35(2) . ?
C508_201 H508_201 0.95 . ?
C406_201 C407_201 1.42(2) . ?
C401_201 C411_201 1.54(3) . ?
C103_201 H103_201 0.95 . ?
C506_201 C507_201 1.43(3) . ?
C303_201 C304_201 1.36(2) . ?
C303_201 H303_201 0.95 . ?
C304_201 C310_201 1.37(2) . ?
C304_201 H304_201 0.95 . ?
C312_201 H31C_201 0.98 . ?
C312_201 H31D_201 0.98 . ?
C312_201 H31E_201 0.98 . ?
C203_201 H203_201 0.95 . ?
C310_201 C305_201 1.38(2) . ?
C112_201 H11C_201 0.98 . ?
C112_201 H11D_201 0.98 . ?
C112_201 H11E_201 0.98 . ?
C107_201 C106_201 1.34(2) . ?
C107_201 H107_201 0.95 . ?
C305_201 C306_201 1.32(2) . ?
C307_201 C308_201 1.36(2) . ?
C307_201 C306_201 1.46(2) . ?
C307_201 H307_201 0.95 . ?
C106_201 C105_201 1.43(2) . ?
C407_201 H407_201 0.95 . ?
C105_201 C511_201 1.543(18) . ?
C512_201 H51A_201 0.98 . ?
C512_201 H51B_201 0.98 . ?
C512_201 H51C_201 0.98 . ?
C213_201 H21C_201 0.98 . ?
C213_201 H21D_201 0.98 . ?
C213_201 H21E_201 0.98 . ?
C503_201 H503_201 0.95 . ?
C412_201 H41A_201 0.98 . ?
C412_201 H41B_201 0.98 . ?
C412_201 H41C_201 0.98 . ?
C207_201 H207_201 0.95 . ?
C411_201 H41D_201 0.99 . ?
C411_201 H41E_201 0.99 . ?
C511_201 H51D_201 0.99 . ?
C511_201 H51E_201 0.99 . ?
C308_201 H308_201 0.95 . ?
C313_201 H31F_201 0.98 . ?
C313_201 H31G_201 0.98 . ?
C313_201 H31H_201 0.98 . ?
C507_201 H507_201 0.95 . ?
C212_201 H21F_201 0.98 . ?
C212_201 H21G_201 0.98 . ?
C212_201 H21H_201 0.98 . ?
C513_201 H51F_201 0.98 . ?
C513_201 H51G_201 0.98 . ?
C513_201 H51H_201 0.98 . ?
C113_201 H11F_201 0.98 . ?
C113_201 H11G_201 0.98 . ?
C113_201 H11H_201 0.98 . ?
C413_201 H41F_201 0.98 . ?
C413_201 H41G_201 0.98 . ?
C413_201 H41H_201 0.98 . ?
N1_301 C3_301 1.31(3) . ?
N1_301 C1_301 1.34(3) . ?
N1_301 C2_301 1.43(3) . ?
N1_301 C4_301 1.50(3) . ?
C1_301 H1A_301 0.98 . ?
C1_301 H1B_301 0.98 . ?
C1_301 H1C_301 0.98 . ?
C2_301 H2A_301 0.98 . ?
C2_301 H2B_301 0.98 . ?
C2_301 H2C_301 0.98 . ?
C3_301 H3A_301 0.98 . ?
C3_301 H3B_301 0.98 . ?
C3_301 H3C_301 0.98 . ?
C4_301 H4A_301 0.98 . ?
C4_301 H4B_301 0.98 . ?
C4_301 H4C_301 0.98 . ?
N1_401 C4_401 1.37(3) . ?
N1_401 C2_401 1.42(3) . ?
N1_401 C3_401 1.49(3) . ?
N1_401 C1_401 1.52(3) . ?
C1_401 H1A_401 0.98 . ?
C1_401 H1B_401 0.98 . ?
C1_401 H1C_401 0.98 . ?
C2_401 H2A_401 0.98 . ?
C2_401 H2B_401 0.98 . ?
C2_401 H2C_401 0.98 . ?
C3_401 H3A_401 0.98 . ?
C3_401 H3B_401 0.98 . ?
C3_401 H3C_401 0.98 . ?
C4_401 H4A_401 0.98 . ?
C4_401 H4B_401 0.98 . ?
C4_401 H4C_401 0.98 . ?
B1_510 C1_510 1.60(3) . ?
B1_510 C13_510 1.62(3) . ?
B1_510 C7_510 1.63(3) . ?
B1_510 C19_510 1.69(3) . ?
C1_510 C6_510 1.41(2) . ?
C1_510 C2_510 1.41(2) . ?
C2_510 C3_510 1.42(2) . ?
C2_510 H2_510 0.95 . ?
C3_510 C4_510 1.39(2) . ?
C3_510 C25_510 1.40(2) . ?
C4_510 C5_510 1.38(2) . ?
C4_510 H4_510 0.95 . ?
C5_510 C6_510 1.41(2) . ?
C5_510 C26_510 1.52(3) . ?
C6_510 H6_510 0.95 . ?
C7_510 C12_510 1.40(2) . ?
C7_510 C8_510 1.44(2) . ?
C8_510 C9_510 1.30(2) . ?
C8_510 H8_510 0.95 . ?
C9_510 C27_510 1.33(3) . ?
C9_510 C10_510 1.42(3) . ?
C10_510 C11_510 1.41(2) . ?
C10_510 H10_510 0.95 . ?
C11_510 C12_510 1.41(2) . ?
C11_510 C28_510 1.49(2) . ?
C12_510 H12_510 0.95 . ?
C13_510 C18_510 1.39(3) . ?
C13_510 C14_510 1.44(3) . ?
C14_510 C15_510 1.38(3) . ?
C14_510 H14_510 0.95 . ?
C15_510 C16_510 1.36(3) . ?
C15_510 C29_510 1.48(3) . ?
C16_510 C17_510 1.42(3) . ?
C16_510 H16_510 0.95 . ?
C17_510 C30_510 1.40(4) . ?
C17_510 C18_510 1.42(3) . ?
C18_510 H18_510 0.95 . ?
C19_510 C24_510 1.38(2) . ?
C19_510 C20_510 1.40(2) . ?
C20_510 C21_510 1.47(3) . ?
C20_510 H20_510 0.95 . ?
C21_510 C22_510 1.36(2) . ?
C21_510 C31_510 1.43(3) . ?
C22_510 C23_510 1.31(2) . ?
C22_510 H22_510 0.95 . ?
C23_510 C32_510 1.48(3) . ?
C23_510 C24_510 1.49(3) . ?
C24_510 H24_510 0.95 . ?
C25_510 F3_510 1.308(19) . ?
C25_510 F1_510 1.344(19) . ?
C25_510 F2_510 1.40(2) . ?
C26_510 F4_510 1.25(2) . ?
C26_510 F6_510 1.33(2) . ?
C26_510 F5_510 1.36(2) . ?
C27_510 F9_510 1.27(2) . ?
C27_510 F7_510 1.31(3) . ?
C27_510 F8_510 1.44(3) . ?
C28_510 F12_510 1.261(19) . ?
C28_510 F10_510 1.336(17) . ?
C28_510 F11_510 1.39(2) . ?
C29_510 F13_510 1.22(3) . ?
C29_510 F15_510 1.32(3) . ?
C29_510 F14_510 1.51(4) . ?
C30_510 F18_510 1.28(3) . ?
C30_510 F16_510 1.36(3) . ?
C30_510 F17_510 1.44(4) . ?
C31_510 F21_510 1.25(3) . ?
C31_510 F19_510 1.26(2) . ?
C31_510 F20_510 1.40(3) . ?
C32_510 F23_510 1.32(2) . ?
C32_510 F22_510 1.32(2) . ?
C32_510 F24_510 1.33(2) . ?
B1_601 C19_601 1.61(3) . ?
B1_601 C7_601 1.62(3) . ?
B1_601 C13_601 1.64(3) . ?
B1_601 C1_601 1.72(3) . ?
C1_601 C2_601 1.39(2) . ?
C1_601 C6_601 1.40(2) . ?
C2_601 C3_601 1.39(2) . ?
C2_601 H2_601 0.95 . ?
C3_601 C4_601 1.40(2) . ?
C3_601 C25_601 1.49(3) . ?
C4_601 C5_601 1.35(2) . ?
C4_601 H4_601 0.95 . ?
C5_601 C6_601 1.40(2) . ?
C5_601 C26_601 1.52(3) . ?
C6_601 H6_601 0.95 . ?
C7_601 C12_601 1.36(3) . ?
C7_601 C8_601 1.38(2) . ?
C8_601 C9_601 1.42(3) . ?
C8_601 H8_601 0.95 . ?
C9_601 C10_601 1.33(3) . ?
C9_601 C27_601 1.45(3) . ?
C10_601 C11_601 1.41(3) . ?
C10_601 H10_601 0.95 . ?
C11_601 C12_601 1.48(3) . ?
C11_601 C28_601 1.48(4) . ?
C12_601 H12_601 0.95 . ?
C13_601 C14_601 1.36(2) . ?
C13_601 C18_601 1.43(2) . ?
C14_601 C15_601 1.43(2) . ?
C14_601 H14_601 0.95 . ?
C15_601 C16_601 1.35(2) . ?
C15_601 C29_601 1.52(3) . ?
C16_601 C17_601 1.37(2) . ?
C16_601 H16_601 0.95 . ?
C17_601 C18_601 1.44(2) . ?
C17_601 C30_601 1.49(3) . ?
C18_601 H18_601 0.95 . ?
C19_601 C20_601 1.39(2) . ?
C19_601 C24_601 1.44(2) . ?
C20_601 C21_601 1.37(2) . ?
C20_601 H20_601 0.95 . ?
C21_601 C22_601 1.40(2) . ?
C21_601 C31_601 1.43(3) . ?
C22_601 C23_601 1.32(2) . ?
C22_601 H22_601 0.95 . ?
C23_601 C24_601 1.40(2) . ?
C23_601 C32_601 1.46(3) . ?
C24_601 H24_601 0.95 . ?
C25_601 F2_601 1.27(2) . ?
C25_601 F3_601 1.28(2) . ?
C25_601 F1_601 1.31(2) . ?
C26_601 F6_601 1.11(2) . ?
C26_601 F5_601 1.26(2) . ?
C26_601 F4_601 1.37(3) . ?
C27_601 F9_601 1.29(3) . ?
C27_601 F7_601 1.33(3) . ?
C27_601 F8_601 1.37(3) . ?
C28_601 F12_601 1.32(4) . ?
C28_601 F10_601 1.37(3) . ?
C28_601 F11_601 1.43(5) . ?
C29_601 F14_601 1.30(2) . ?
C29_601 F13_601 1.33(2) . ?
C29_601 F15_601 1.34(2) . ?
C30_601 F18_601 1.16(3) . ?
C30_601 F17_601 1.20(3) . ?
C30_601 F16_601 1.33(3) . ?
C31_601 F19_601 1.33(2) . ?
C31_601 F20_601 1.35(2) . ?
C31_601 F21_601 1.37(2) . ?
C32_601 F23_601 1.22(3) . ?
C32_601 F24_601 1.24(3) . ?
C32_601 F22_601 1.31(3) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C302_101 O301_101 C312_101 117.2(11) . . ?
C202_101 O201_101 C212_101 119.7(14) . . ?
C102_101 O101_101 C112_101 123.2(13) . . ?
C506_101 O502_101 C513_101 120.6(12) . . ?
C306_101 O302_101 C313_101 118.1(12) . . ?
C406_101 O402_101 C413_101 113.4(12) . . ?
C206_101 O202_101 C213_101 119.7(12) . . ?
C403_101 C404_101 C410_101 118.0(12) . . ?
C403_101 C404_101 H404_101 121 . . ?
C410_101 C404_101 H404_101 121 . . ?
C502_101 O501_101 C512_101 119.3(12) . . ?
C412_101 O401_101 C402_101 116.1(12) . . ?
C201_101 C209_101 C208_101 123.9(13) . . ?
C201_101 C209_101 C210_101 121.6(15) . . ?
C208_101 C209_101 C210_101 114.4(13) . . ?
C410_101 C409_101 C408_101 116.9(12) . . ?
C410_101 C409_101 C401_101 124.3(15) . . ?
C408_101 C409_101 C401_101 118.8(12) . . ?
C104_101 C110_101 C105_101 123.5(15) . . ?
C104_101 C110_101 C109_101 116.5(15) . . ?
C105_101 C110_101 C109_101 119.9(15) . . ?
C201_101 C202_101 O201_101 119.1(17) . . ?
C201_101 C202_101 C203_101 122.6(16) . . ?
O201_101 C202_101 C203_101 118.3(17) . . ?
C302_101 C301_101 C309_101 116.6(12) . . ?
C302_101 C301_101 C311_101 120.2(12) . . ?
C309_101 C301_101 C311_101 122.7(15) . . ?
C205_101 C210_101 C204_101 120.2(14) . . ?
C205_101 C210_101 C209_101 122.4(15) . . ?
C204_101 C210_101 C209_101 117.3(13) . . ?
C501_101 C502_101 O501_101 120.4(13) . . ?
C501_101 C502_101 C503_101 119.8(14) . . ?
O501_101 C502_101 C503_101 119.0(16) . . ?
C101_101 C102_101 O101_101 119.7(15) . . ?
C101_101 C102_101 C103_101 120.1(16) . . ?
O101_101 C102_101 C103_101 120.1(16) . . ?
C510_101 C504_101 C503_101 122.1(14) . . ?
C510_101 C504_101 H504_101 118.9 . . ?
C503_101 C504_101 H504_101 118.9 . . ?
C303_101 C302_101 O301_101 122.2(14) . . ?
C303_101 C302_101 C301_101 120.4(12) . . ?
O301_101 C302_101 C301_101 117.4(11) . . ?
C110_101 C104_101 C103_101 124.0(16) . . ?
C110_101 C104_101 H104_101 118 . . ?
C103_101 C104_101 H104_101 118 . . ?
C202_101 C201_101 C209_101 118.9(15) . . ?
C202_101 C201_101 C211_101 119.2(15) . . ?
C209_101 C201_101 C211_101 121.7(14) . . ?
C113_101 O102_101 C106_101 125.5(15) . . ?
C203_101 C204_101 C210_101 120.7(15) . . ?
C203_101 C204_101 H204_101 119.7 . . ?
C210_101 C204_101 H204_101 119.7 . . ?
C407_101 C408_101 C409_101 120.1(14) . . ?
C407_101 C408_101 H408_101 120 . . ?
C409_101 C408_101 H408_101 120 . . ?
C108_101 C109_101 C101_101 126.5(16) . . ?
C108_101 C109_101 C110_101 114.6(14) . . ?
C101_101 C109_101 C110_101 118.7(15) . . ?
C207_101 C208_101 C209_101 124.2(14) . . ?
C207_101 C208_101 H208_101 117.9 . . ?
C209_101 C208_101 H208_101 117.9 . . ?
C305_101 C211_101 C201_101 117.6(12) . . ?
C305_101 C211_101 H21A_101 107.9 . . ?
C201_101 C211_101 H21A_101 107.9 . . ?
C305_101 C211_101 H21B_101 107.9 . . ?
C201_101 C211_101 H21B_101 107.9 . . ?
H21A_101 C211_101 H21B_101 107.2 . . ?
C410_101 C405_101 C406_101 118.2(12) . . ?
C410_101 C405_101 C311_101 122.9(14) . . ?
C406_101 C405_101 C311_101 118.8(12) . . ?
C403_101 C402_101 O401_101 126.0(16) . . ?
C403_101 C402_101 C401_101 121.1(14) . . ?
O401_101 C402_101 C401_101 112.5(13) . . ?
C509_101 C501_101 C502_101 121.6(13) . . ?
C509_101 C501_101 C511_101 120.8(16) . . ?
C502_101 C501_101 C511_101 117.6(13) . . ?
C205_101 C206_101 O202_101 118.5(14) . . ?
C205_101 C206_101 C207_101 119.3(14) . . ?
O202_101 C206_101 C207_101 122.0(16) . . ?
C109_101 C108_101 C107_101 124.9(16) . . ?
C109_101 C108_101 H108_101 117.6 . . ?
C107_101 C108_101 H108_101 117.6 . . ?
C101_101 C111_101 C205_101 115.3(11) . . ?
C101_101 C111_101 H11A_101 108.5 . . ?
C205_101 C111_101 H11A_101 108.5 . . ?
C101_101 C111_101 H11B_101 108.5 . . ?
C205_101 C111_101 H11B_101 108.5 . . ?
H11A_101 C111_101 H11B_101 107.5 . . ?
C301_101 C311_101 C405_101 115.4(10) . . ?
C301_101 C311_101 H31A_101 108.4 . . ?
C405_101 C311_101 H31A_101 108.4 . . ?
C301_101 C311_101 H31B_101 108.4 . . ?
C405_101 C311_101 H31B_101 108.4 . . ?
H31A_101 C311_101 H31B_101 107.5 . . ?
C504_101 C510_101 C505_101 125.5(14) . . ?
C504_101 C510_101 C509_101 114.4(14) . . ?
C505_101 C510_101 C509_101 120.1(16) . . ?
C102_101 C101_101 C109_101 122.1(17) . . ?
C102_101 C101_101 C111_101 119.5(14) . . ?
C109_101 C101_101 C111_101 118.4(14) . . ?
C402_101 C403_101 C404_101 124.1(16) . . ?
C402_101 C403_101 H403_101 117.9 . . ?
C404_101 C403_101 H403_101 117.9 . . ?
C310_101 C309_101 C301_101 122.7(15) . . ?
C310_101 C309_101 C308_101 116.1(11) . . ?
C301_101 C309_101 C308_101 121.3(12) . . ?
C506_101 C505_101 C510_101 121.7(15) . . ?
C506_101 C505_101 C411_101 118.8(14) . . ?
C510_101 C505_101 C411_101 119.4(16) . . ?
C206_101 C205_101 C210_101 119.1(14) . . ?
C206_101 C205_101 C111_101 117.1(13) . . ?
C210_101 C205_101 C111_101 123.7(15) . . ?
C501_101 C509_101 C508_101 123.7(14) . . ?
C501_101 C509_101 C510_101 121.6(16) . . ?
C508_101 C509_101 C510_101 114.2(14) . . ?
C507_101 C508_101 C509_101 121.4(15) . . ?
C507_101 C508_101 H508_101 119.3 . . ?
C509_101 C508_101 H508_101 119.3 . . ?
C407_101 C406_101 O402_101 124.9(15) . . ?
C407_101 C406_101 C405_101 119.2(14) . . ?
O402_101 C406_101 C405_101 115.9(12) . . ?
C409_101 C401_101 C402_101 115.0(12) . . ?
C409_101 C401_101 C411_101 122.2(15) . . ?
C402_101 C401_101 C411_101 122.7(13) . . ?
C104_101 C103_101 C102_101 118.4(16) . . ?
C104_101 C103_101 H103_101 120.8 . . ?
C102_101 C103_101 H103_101 120.8 . . ?
C507_101 C506_101 C505_101 119.6(15) . . ?
C507_101 C506_101 O502_101 122.2(15) . . ?
C505_101 C506_101 O502_101 118.2(13) . . ?
C304_101 C303_101 C302_101 122.9(15) . . ?
C304_101 C303_101 H303_101 118.6 . . ?
C302_101 C303_101 H303_101 118.6 . . ?
C303_101 C304_101 C310_101 120.1(12) . . ?
C303_101 C304_101 H304_101 119.9 . . ?
C310_101 C304_101 H304_101 119.9 . . ?
O301_101 C312_101 H31C_101 109.5 . . ?
O301_101 C312_101 H31D_101 109.5 . . ?
H31C_101 C312_101 H31D_101 109.5 . . ?
O301_101 C312_101 H31E_101 109.5 . . ?
H31C_101 C312_101 H31E_101 109.5 . . ?
H31D_101 C312_101 H31E_101 109.5 . . ?
C202_101 C203_101 C204_101 118.3(17) . . ?
C202_101 C203_101 H203_101 120.9 . . ?
C204_101 C203_101 H203_101 120.9 . . ?
C309_101 C310_101 C304_101 117.1(11) . . ?
C309_101 C310_101 C305_101 122.6(14) . . ?
C304_101 C310_101 C305_101 120.1(11) . . ?
O101_101 C112_101 H11C_101 109.5 . . ?
O101_101 C112_101 H11D_101 109.5 . . ?
H11C_101 C112_101 H11D_101 109.5 . . ?
O101_101 C112_101 H11E_101 109.5 . . ?
H11C_101 C112_101 H11E_101 109.5 . . ?
H11D_101 C112_101 H11E_101 109.5 . . ?
C108_101 C107_101 C106_101 118.2(17) . . ?
C108_101 C107_101 H107_101 120.9 . . ?
C106_101 C107_101 H107_101 120.9 . . ?
C306_101 C305_101 C310_101 116.6(12) . . ?
C306_101 C305_101 C211_101 121.5(12) . . ?
C310_101 C305_101 C211_101 121.8(14) . . ?
C308_101 C307_101 C306_101 124.3(16) . . ?
C308_101 C307_101 H307_101 117.9 . . ?
C306_101 C307_101 H307_101 117.9 . . ?
C105_101 C106_101 O102_101 121.2(17) . . ?
C105_101 C106_101 C107_101 122.3(18) . . ?
O102_101 C106_101 C107_101 116.4(17) . . ?
C408_101 C407_101 C406_101 121.5(17) . . ?
C408_101 C407_101 H407_101 119.3 . . ?
C406_101 C407_101 H407_101 119.3 . . ?
C106_101 C105_101 C110_101 119.9(17) . . ?
C106_101 C105_101 C511_101 119.1(17) . . ?
C110_101 C105_101 C511_101 121.0(16) . . ?
O302_101 C306_101 C307_101 122.7(16) . . ?
O302_101 C306_101 C305_101 116.8(13) . . ?
C307_101 C306_101 C305_101 120.3(13) . . ?
O501_101 C512_101 H51A_101 109.5 . . ?
O501_101 C512_101 H51B_101 109.5 . . ?
H51A_101 C512_101 H51B_101 109.5 . . ?
O501_101 C512_101 H51C_101 109.5 . . ?
H51A_101 C512_101 H51C_101 109.5 . . ?
H51B_101 C512_101 H51C_101 109.5 . . ?
O202_101 C213_101 H21C_101 109.5 . . ?
O202_101 C213_101 H21D_101 109.5 . . ?
H21C_101 C213_101 H21D_101 109.5 . . ?
O202_101 C213_101 H21E_101 109.5 . . ?
H21C_101 C213_101 H21E_101 109.5 . . ?
H21D_101 C213_101 H21E_101 109.5 . . ?
C502_101 C503_101 C504_101 120.1(16) . . ?
C502_101 C503_101 H503_101 119.9 . . ?
C504_101 C503_101 H503_101 119.9 . . ?
O401_101 C412_101 H41A_101 109.5 . . ?
O401_101 C412_101 H41B_101 109.5 . . ?
H41A_101 C412_101 H41B_101 109.5 . . ?
O401_101 C412_101 H41C_101 109.5 . . ?
H41A_101 C412_101 H41C_101 109.5 . . ?
H41B_101 C412_101 H41C_101 109.5 . . ?
C208_101 C207_101 C206_101 120.1(16) . . ?
C208_101 C207_101 H207_101 120 . . ?
C206_101 C207_101 H207_101 120 . . ?
C401_101 C411_101 C505_101 115.8(11) . . ?
C401_101 C411_101 H41D_101 108.3 . . ?
C505_101 C411_101 H41D_101 108.3 . . ?
C401_101 C411_101 H41E_101 108.3 . . ?
C505_101 C411_101 H41E_101 108.3 . . ?
H41D_101 C411_101 H41E_101 107.4 . . ?
C105_101 C511_101 C501_101 120.1(11) . . ?
C105_101 C511_101 H51D_101 107.3 . . ?
C501_101 C511_101 H51D_101 107.3 . . ?
C105_101 C511_101 H51E_101 107.3 . . ?
C501_101 C511_101 H51E_101 107.3 . . ?
H51D_101 C511_101 H51E_101 106.9 . . ?
C307_101 C308_101 C309_101 119.7(12) . . ?
C307_101 C308_101 H308_101 120.2 . . ?
C309_101 C308_101 H308_101 120.2 . . ?
O302_101 C313_101 H31F_101 109.5 . . ?
O302_101 C313_101 H31G_101 109.5 . . ?
H31F_101 C313_101 H31G_101 109.5 . . ?
O302_101 C313_101 H31H_101 109.5 . . ?
H31F_101 C313_101 H31H_101 109.5 . . ?
H31G_101 C313_101 H31H_101 109.5 . . ?
C508_101 C507_101 C506_101 122.6(17) . . ?
C508_101 C507_101 H507_101 118.7 . . ?
C506_101 C507_101 H507_101 118.7 . . ?
O201_101 C212_101 H21F_101 109.5 . . ?
O201_101 C212_101 H21G_101 109.5 . . ?
H21F_101 C212_101 H21G_101 109.5 . . ?
O201_101 C212_101 H21H_101 109.5 . . ?
H21F_101 C212_101 H21H_101 109.5 . . ?
H21G_101 C212_101 H21H_101 109.5 . . ?
O502_101 C513_101 H51F_101 109.5 . . ?
O502_101 C513_101 H51G_101 109.5 . . ?
H51F_101 C513_101 H51G_101 109.5 . . ?
O502_101 C513_101 H51H_101 109.5 . . ?
H51F_101 C513_101 H51H_101 109.5 . . ?
H51G_101 C513_101 H51H_101 109.5 . . ?
O102_101 C113_101 H11F_101 109.5 . . ?
O102_101 C113_101 H11G_101 109.5 . . ?
H11F_101 C113_101 H11G_101 109.5 . . ?
O102_101 C113_101 H11H_101 109.5 . . ?
H11F_101 C113_101 H11H_101 109.5 . . ?
H11G_101 C113_101 H11H_101 109.5 . . ?
O402_101 C413_101 H41F_101 109.5 . . ?
O402_101 C413_101 H41G_101 109.5 . . ?
H41F_101 C413_101 H41G_101 109.5 . . ?
O402_101 C413_101 H41H_101 109.5 . . ?
H41F_101 C413_101 H41H_101 109.5 . . ?
H41G_101 C413_101 H41H_101 109.5 . . ?
C405_101 C410_101 C409_101 123.7(15) . . ?
C405_101 C410_101 C404_101 119.5(11) . . ?
C409_101 C410_101 C404_101 116.9(12) . . ?
C302_201 O301_201 C312_201 119.7(14) . . ?
C202_201 O201_201 C212_201 120.9(13) . . ?
C112_201 O101_201 C102_201 116.3(13) . . ?
C506_201 O502_201 C513_201 118(2) . . ?
C313_201 O302_201 C306_201 114.1(11) . . ?
C406_201 O402_201 C413_201 118.8(14) . . ?
C206_201 O202_201 C213_201 122.3(12) . . ?
C403_201 C404_201 C410_201 123(2) . . ?
C403_201 C404_201 H404_201 118.7 . . ?
C410_201 C404_201 H404_201 118.7 . . ?
C512_201 O501_201 C502_201 114.3(13) . . ?
C402_201 O401_201 C412_201 115(2) . . ?
C201_201 C209_201 C208_201 124.1(13) . . ?
C201_201 C209_201 C210_201 121.1(14) . . ?
C208_201 C209_201 C210_201 114.6(13) . . ?
C401_201 C409_201 C408_201 125.6(18) . . ?
C401_201 C409_201 C410_201 118(2) . . ?
C408_201 C409_201 C410_201 115.3(17) . . ?
C105_201 C110_201 C109_201 122.7(17) . . ?
C105_201 C110_201 C104_201 120.0(13) . . ?
C109_201 C110_201 C104_201 117.4(12) . . ?
C201_201 C202_201 O201_201 120.7(13) . . ?
C201_201 C202_201 C203_201 118.5(13) . . ?
O201_201 C202_201 C203_201 120.7(15) . . ?
C302_201 C301_201 C309_201 122.2(16) . . ?
C302_201 C301_201 C311_201 119.2(15) . . ?
C309_201 C301_201 C311_201 118.6(15) . . ?
C204_201 C210_201 C209_201 114.3(13) . . ?
C204_201 C210_201 C205_201 124.5(13) . . ?
C209_201 C210_201 C205_201 121.2(14) . . ?
C503_201 C502_201 C501_201 121.0(16) . . ?
C503_201 C502_201 O501_201 122.4(18) . . ?
C501_201 C502_201 O501_201 116.4(13) . . ?
C103_201 C102_201 O101_201 122.8(16) . . ?
C103_201 C102_201 C101_201 118.9(14) . . ?
O101_201 C102_201 C101_201 117.2(13) . . ?
C503_201 C504_201 C510_201 120.3(15) . . ?
C503_201 C504_201 H504_201 119.9 . . ?
C510_201 C504_201 H504_201 119.9 . . ?
C301_201 C302_201 O301_201 120.4(16) . . ?
C301_201 C302_201 C303_201 120.4(15) . . ?
O301_201 C302_201 C303_201 119.2(15) . . ?
C103_201 C104_201 C110_201 120.6(13) . . ?
C103_201 C104_201 H104_201 119.7 . . ?
C110_201 C104_201 H104_201 119.7 . . ?
C202_201 C201_201 C209_201 121.1(13) . . ?
C202_201 C201_201 C211_201 117.7(13) . . ?
C209_201 C201_201 C211_201 121.2(14) . . ?
C113_201 O102_201 C106_201 117.3(11) . . ?
C203_201 C204_201 C210_201 122.8(14) . . ?
C203_201 C204_201 H204_201 118.6 . . ?
C210_201 C204_201 H204_201 118.6 . . ?
C407_201 C408_201 C409_201 122.9(17) . . ?
C407_201 C408_201 H408_201 118.5 . . ?
C409_201 C408_201 H408_201 118.5 . . ?
C110_201 C109_201 C101_201 122.3(16) . . ?
C110_201 C109_201 C108_201 117.4(13) . . ?
C101_201 C109_201 C108_201 120.1(13) . . ?
C207_201 C208_201 C209_201 124.8(13) . . ?
C207_201 C208_201 H208_201 117.6 . . ?
C209_201 C208_201 H208_201 117.6 . . ?
C201_201 C211_201 C305_201 116.0(11) . . ?
C201_201 C211_201 H21A_201 108.3 . . ?
C305_201 C211_201 H21A_201 108.3 . . ?
C201_201 C211_201 H21B_201 108.3 . . ?
C305_201 C211_201 H21B_201 108.3 . . ?
H21A_201 C211_201 H21B_201 107.4 . . ?
C410_201 C405_201 C406_201 119.2(17) . . ?
C410_201 C405_201 C311_201 121.4(18) . . ?
C406_201 C405_201 C311_201 119.0(17) . . ?
O401_201 C402_201 C401_201 118(2) . . ?
O401_201 C402_201 C403_201 122(2) . . ?
C401_201 C402_201 C403_201 119.7(18) . . ?
C509_201 C501_201 C502_201 114.0(14) . . ?
C509_201 C501_201 C511_201 126.4(16) . . ?
C502_201 C501_201 C511_201 119.1(14) . . ?
C205_201 C206_201 O202_201 120.6(13) . . ?
C205_201 C206_201 C207_201 121.1(13) . . ?
O202_201 C206_201 C207_201 118.3(14) . . ?
C107_201 C108_201 C109_201 118.2(13) . . ?
C107_201 C108_201 H108_201 120.9 . . ?
C109_201 C108_201 H108_201 120.9 . . ?
C205_201 C111_201 C101_201 114.1(11) . . ?
C205_201 C111_201 H11A_201 108.7 . . ?
C101_201 C111_201 H11A_201 108.7 . . ?
C205_201 C111_201 H11B_201 108.7 . . ?
C101_201 C111_201 H11B_201 108.7 . . ?
H11A_201 C111_201 H11B_201 107.6 . . ?
C405_201 C311_201 C301_201 117.9(11) . . ?
C405_201 C311_201 H31A_201 107.8 . . ?
C301_201 C311_201 H31A_201 107.8 . . ?
C405_201 C311_201 H31B_201 107.8 . . ?
C301_201 C311_201 H31B_201 107.8 . . ?
H31A_201 C311_201 H31B_201 107.2 . . ?
C509_201 C510_201 C504_201 115.5(16) . . ?
C509_201 C510_201 C505_201 127(2) . . ?
C504_201 C510_201 C505_201 116.3(16) . . ?
C109_201 C101_201 C102_201 118.8(13) . . ?
C109_201 C101_201 C111_201 123.7(15) . . ?
C102_201 C101_201 C111_201 117.3(13) . . ?
C404_201 C403_201 C402_201 120(2) . . ?
C404_201 C403_201 H403_201 120 . . ?
C402_201 C403_201 H403_201 120 . . ?
C308_201 C309_201 C301_201 124.9(15) . . ?
C308_201 C309_201 C310_201 117.0(14) . . ?
C301_201 C309_201 C310_201 118.1(15) . . ?
C506_201 C505_201 C510_201 116.2(16) . . ?
C506_201 C505_201 C411_201 119.2(17) . . ?
C510_201 C505_201 C411_201 124(2) . . ?
C206_201 C205_201 C210_201 118.6(13) . . ?
C206_201 C205_201 C111_201 122.3(13) . . ?
C210_201 C205_201 C111_201 118.8(14) . . ?
C510_201 C509_201 C501_201 127.8(19) . . ?
C510_201 C509_201 C508_201 115.0(15) . . ?
C501_201 C509_201 C508_201 117.0(12) . . ?
C507_201 C508_201 C509_201 119.1(15) . . ?
C507_201 C508_201 H508_201 120.4 . . ?
C509_201 C508_201 H508_201 120.4 . . ?
O402_201 C406_201 C405_201 117.6(17) . . ?
O402_201 C406_201 C407_201 123.0(19) . . ?
C405_201 C406_201 C407_201 118.8(19) . . ?
C402_201 C401_201 C409_201 121.8(19) . . ?
C402_201 C401_201 C411_201 118.7(19) . . ?
C409_201 C401_201 C411_201 118(2) . . ?
C104_201 C103_201 C102_201 121.6(16) . . ?
C104_201 C103_201 H103_201 119.2 . . ?
C102_201 C103_201 H103_201 119.2 . . ?
O502_201 C506_201 C505_201 116.4(19) . . ?
O502_201 C506_201 C507_201 124(2) . . ?
C505_201 C506_201 C507_201 118.4(17) . . ?
C304_201 C303_201 C302_201 118.0(16) . . ?
C304_201 C303_201 H303_201 121 . . ?
C302_201 C303_201 H303_201 121 . . ?
C303_201 C304_201 C310_201 125.7(17) . . ?
C303_201 C304_201 H304_201 117.2 . . ?
C310_201 C304_201 H304_201 117.2 . . ?
O301_201 C312_201 H31C_201 109.5 . . ?
O301_201 C312_201 H31D_201 109.5 . . ?
H31C_201 C312_201 H31D_201 109.5 . . ?
O301_201 C312_201 H31E_201 109.5 . . ?
H31C_201 C312_201 H31E_201 109.5 . . ?
H31D_201 C312_201 H31E_201 109.5 . . ?
C204_201 C203_201 C202_201 121.9(16) . . ?
C204_201 C203_201 H203_201 119 . . ?
C202_201 C203_201 H203_201 119 . . ?
C304_201 C310_201 C305_201 125.6(15) . . ?
C304_201 C310_201 C309_201 114.9(14) . . ?
C305_201 C310_201 C309_201 119.3(15) . . ?
O101_201 C112_201 H11C_201 109.5 . . ?
O101_201 C112_201 H11D_201 109.5 . . ?
H11C_201 C112_201 H11D_201 109.5 . . ?
O101_201 C112_201 H11E_201 109.5 . . ?
H11C_201 C112_201 H11E_201 109.5 . . ?
H11D_201 C112_201 H11E_201 109.5 . . ?
C106_201 C107_201 C108_201 124.3(17) . . ?
C106_201 C107_201 H107_201 117.8 . . ?
C108_201 C107_201 H107_201 117.8 . . ?
C306_201 C305_201 C310_201 119.9(15) . . ?
C306_201 C305_201 C211_201 119.1(15) . . ?
C310_201 C305_201 C211_201 121.0(14) . . ?
C308_201 C307_201 C306_201 117.2(16) . . ?
C308_201 C307_201 H307_201 121.4 . . ?
C306_201 C307_201 H307_201 121.4 . . ?
C107_201 C106_201 O102_201 123.9(17) . . ?
C107_201 C106_201 C105_201 118.7(13) . . ?
O102_201 C106_201 C105_201 117.3(12) . . ?
C408_201 C407_201 C406_201 122(2) . . ?
C408_201 C407_201 H407_201 119.2 . . ?
C406_201 C407_201 H407_201 119.2 . . ?
C110_201 C105_201 C106_201 118.4(12) . . ?
C110_201 C105_201 C511_201 123.5(16) . . ?
C106_201 C105_201 C511_201 118.1(12) . . ?
C305_201 C306_201 O302_201 122.6(15) . . ?
C305_201 C306_201 C307_201 123.1(15) . . ?
O302_201 C306_201 C307_201 114.3(15) . . ?
O501_201 C512_201 H51A_201 109.5 . . ?
O501_201 C512_201 H51B_201 109.5 . . ?
H51A_201 C512_201 H51B_201 109.5 . . ?
O501_201 C512_201 H51C_201 109.5 . . ?
H51A_201 C512_201 H51C_201 109.5 . . ?
H51B_201 C512_201 H51C_201 109.5 . . ?
O202_201 C213_201 H21C_201 109.5 . . ?
O202_201 C213_201 H21D_201 109.5 . . ?
H21C_201 C213_201 H21D_201 109.5 . . ?
O202_201 C213_201 H21E_201 109.5 . . ?
H21C_201 C213_201 H21E_201 109.5 . . ?
H21D_201 C213_201 H21E_201 109.5 . . ?
C504_201 C503_201 C502_201 120.6(19) . . ?
C504_201 C503_201 H503_201 119.7 . . ?
C502_201 C503_201 H503_201 119.7 . . ?
O401_201 C412_201 H41A_201 109.5 . . ?
O401_201 C412_201 H41B_201 109.5 . . ?
H41A_201 C412_201 H41B_201 109.5 . . ?
O401_201 C412_201 H41C_201 109.5 . . ?
H41A_201 C412_201 H41C_201 109.5 . . ?
H41B_201 C412_201 H41C_201 109.5 . . ?
C208_201 C207_201 C206_201 119.2(15) . . ?
C208_201 C207_201 H207_201 120.4 . . ?
C206_201 C207_201 H207_201 120.4 . . ?
C401_201 C411_201 C505_201 112.4(14) . . ?
C401_201 C411_201 H41D_201 109.1 . . ?
C505_201 C411_201 H41D_201 109.1 . . ?
C401_201 C411_201 H41E_201 109.1 . . ?
C505_201 C411_201 H41E_201 109.1 . . ?
H41D_201 C411_201 H41E_201 107.9 . . ?
C501_201 C511_201 C105_201 114.4(10) . . ?
C501_201 C511_201 H51D_201 108.7 . . ?
C105_201 C511_201 H51D_201 108.7 . . ?
C501_201 C511_201 H51E_201 108.7 . . ?
C105_201 C511_201 H51E_201 108.7 . . ?
H51D_201 C511_201 H51E_201 107.6 . . ?
C307_201 C308_201 C309_201 123.0(16) . . ?
C307_201 C308_201 H308_201 118.5 . . ?
C309_201 C308_201 H308_201 118.5 . . ?
O302_201 C313_201 H31F_201 109.5 . . ?
O302_201 C313_201 H31G_201 109.5 . . ?
H31F_201 C313_201 H31G_201 109.5 . . ?
O302_201 C313_201 H31H_201 109.5 . . ?
H31F_201 C313_201 H31H_201 109.5 . . ?
H31G_201 C313_201 H31H_201 109.5 . . ?
C508_201 C507_201 C506_201 123(2) . . ?
C508_201 C507_201 H507_201 118.4 . . ?
C506_201 C507_201 H507_201 118.4 . . ?
O201_201 C212_201 H21F_201 109.5 . . ?
O201_201 C212_201 H21G_201 109.5 . . ?
H21F_201 C212_201 H21G_201 109.5 . . ?
O201_201 C212_201 H21H_201 109.5 . . ?
H21F_201 C212_201 H21H_201 109.5 . . ?
H21G_201 C212_201 H21H_201 109.5 . . ?
O502_201 C513_201 H51F_201 109.5 . . ?
O502_201 C513_201 H51G_201 109.5 . . ?
H51F_201 C513_201 H51G_201 109.5 . . ?
O502_201 C513_201 H51H_201 109.5 . . ?
H51F_201 C513_201 H51H_201 109.5 . . ?
H51G_201 C513_201 H51H_201 109.5 . . ?
O102_201 C113_201 H11F_201 109.5 . . ?
O102_201 C113_201 H11G_201 109.5 . . ?
H11F_201 C113_201 H11G_201 109.5 . . ?
O102_201 C113_201 H11H_201 109.5 . . ?
H11F_201 C113_201 H11H_201 109.5 . . ?
H11G_201 C113_201 H11H_201 109.5 . . ?
O402_201 C413_201 H41F_201 109.5 . . ?
O402_201 C413_201 H41G_201 109.5 . . ?
H41F_201 C413_201 H41G_201 109.5 . . ?
O402_201 C413_201 H41H_201 109.5 . . ?
H41F_201 C413_201 H41H_201 109.5 . . ?
H41G_201 C413_201 H41H_201 109.5 . . ?
C405_201 C410_201 C409_201 121.3(19) . . ?
C405_201 C410_201 C404_201 122.0(16) . . ?
C409_201 C410_201 C404_201 116.5(17) . . ?
C3_301 N1_301 C1_301 118(3) . . ?
C3_301 N1_301 C2_301 111(3) . . ?
C1_301 N1_301 C2_301 115(3) . . ?
C3_301 N1_301 C4_301 105(3) . . ?
C1_301 N1_301 C4_301 108.3(19) . . ?
C2_301 N1_301 C4_301 97(2) . . ?
N1_301 C1_301 H1A_301 109.5 . . ?
N1_301 C1_301 H1B_301 109.5 . . ?
H1A_301 C1_301 H1B_301 109.5 . . ?
N1_301 C1_301 H1C_301 109.5 . . ?
H1A_301 C1_301 H1C_301 109.5 . . ?
H1B_301 C1_301 H1C_301 109.5 . . ?
N1_301 C2_301 H2A_301 109.5 . . ?
N1_301 C2_301 H2B_301 109.5 . . ?
H2A_301 C2_301 H2B_301 109.5 . . ?
N1_301 C2_301 H2C_301 109.5 . . ?
H2A_301 C2_301 H2C_301 109.5 . . ?
H2B_301 C2_301 H2C_301 109.5 . . ?
N1_301 C3_301 H3A_301 109.5 . . ?
N1_301 C3_301 H3B_301 109.5 . . ?
H3A_301 C3_301 H3B_301 109.5 . . ?
N1_301 C3_301 H3C_301 109.5 . . ?
H3A_301 C3_301 H3C_301 109.5 . . ?
H3B_301 C3_301 H3C_301 109.5 . . ?
N1_301 C4_301 H4A_301 109.5 . . ?
N1_301 C4_301 H4B_301 109.5 . . ?
H4A_301 C4_301 H4B_301 109.5 . . ?
N1_301 C4_301 H4C_301 109.5 . . ?
H4A_301 C4_301 H4C_301 109.5 . . ?
H4B_301 C4_301 H4C_301 109.5 . . ?
C4_401 N1_401 C2_401 97(2) . . ?
C4_401 N1_401 C3_401 108(2) . . ?
C2_401 N1_401 C3_401 109(2) . . ?
C4_401 N1_401 C1_401 120(2) . . ?
C2_401 N1_401 C1_401 110(2) . . ?
C3_401 N1_401 C1_401 112(2) . . ?
N1_401 C1_401 H1A_401 109.5 . . ?
N1_401 C1_401 H1B_401 109.5 . . ?
H1A_401 C1_401 H1B_401 109.5 . . ?
N1_401 C1_401 H1C_401 109.5 . . ?
H1A_401 C1_401 H1C_401 109.5 . . ?
H1B_401 C1_401 H1C_401 109.5 . . ?
N1_401 C2_401 H2A_401 109.5 . . ?
N1_401 C2_401 H2B_401 109.5 . . ?
H2A_401 C2_401 H2B_401 109.5 . . ?
N1_401 C2_401 H2C_401 109.5 . . ?
H2A_401 C2_401 H2C_401 109.5 . . ?
H2B_401 C2_401 H2C_401 109.5 . . ?
N1_401 C3_401 H3A_401 109.5 . . ?
N1_401 C3_401 H3B_401 109.5 . . ?
H3A_401 C3_401 H3B_401 109.5 . . ?
N1_401 C3_401 H3C_401 109.5 . . ?
H3A_401 C3_401 H3C_401 109.5 . . ?
H3B_401 C3_401 H3C_401 109.5 . . ?
N1_401 C4_401 H4A_401 109.5 . . ?
N1_401 C4_401 H4B_401 109.5 . . ?
H4A_401 C4_401 H4B_401 109.5 . . ?
N1_401 C4_401 H4C_401 109.5 . . ?
H4A_401 C4_401 H4C_401 109.5 . . ?
H4B_401 C4_401 H4C_401 109.5 . . ?
C1_510 B1_510 C13_510 110.8(14) . . ?
C1_510 B1_510 C7_510 111.7(16) . . ?
C13_510 B1_510 C7_510 110.8(15) . . ?
C1_510 B1_510 C19_510 112.7(14) . . ?
C13_510 B1_510 C19_510 105.0(15) . . ?
C7_510 B1_510 C19_510 105.5(13) . . ?
C6_510 C1_510 C2_510 115.4(16) . . ?
C6_510 C1_510 B1_510 119.5(15) . . ?
C2_510 C1_510 B1_510 124.1(16) . . ?
C1_510 C2_510 C3_510 122.1(17) . . ?
C1_510 C2_510 H2_510 118.9 . . ?
C3_510 C2_510 H2_510 119 . . ?
C4_510 C3_510 C25_510 119.2(18) . . ?
C4_510 C3_510 C2_510 118.9(17) . . ?
C25_510 C3_510 C2_510 121.9(19) . . ?
C5_510 C4_510 C3_510 121.5(18) . . ?
C5_510 C4_510 H4_510 119.3 . . ?
C3_510 C4_510 H4_510 119.3 . . ?
C4_510 C5_510 C6_510 118.2(17) . . ?
C4_510 C5_510 C26_510 121.2(19) . . ?
C6_510 C5_510 C26_510 120.4(17) . . ?
C5_510 C6_510 C1_510 123.7(16) . . ?
C5_510 C6_510 H6_510 118.1 . . ?
C1_510 C6_510 H6_510 118.2 . . ?
C12_510 C7_510 C8_510 112.3(17) . . ?
C12_510 C7_510 B1_510 123.3(16) . . ?
C8_510 C7_510 B1_510 124.3(18) . . ?
C9_510 C8_510 C7_510 128(2) . . ?
C9_510 C8_510 H8_510 116.2 . . ?
C7_510 C8_510 H8_510 116.2 . . ?
C8_510 C9_510 C27_510 128(2) . . ?
C8_510 C9_510 C10_510 119(2) . . ?
C27_510 C9_510 C10_510 113(2) . . ?
C11_510 C10_510 C9_510 117.3(18) . . ?
C11_510 C10_510 H10_510 121.3 . . ?
C9_510 C10_510 H10_510 121.3 . . ?
C12_510 C11_510 C10_510 120.7(16) . . ?
C12_510 C11_510 C28_510 115.2(14) . . ?
C10_510 C11_510 C28_510 124.0(16) . . ?
C7_510 C12_510 C11_510 122.2(16) . . ?
C7_510 C12_510 H12_510 118.9 . . ?
C11_510 C12_510 H12_510 118.9 . . ?
C18_510 C13_510 C14_510 113.6(18) . . ?
C18_510 C13_510 B1_510 122.6(18) . . ?
C14_510 C13_510 B1_510 123.6(17) . . ?
C15_510 C14_510 C13_510 121(2) . . ?
C15_510 C14_510 H14_510 119.3 . . ?
C13_510 C14_510 H14_510 119.3 . . ?
C16_510 C15_510 C14_510 125(2) . . ?
C16_510 C15_510 C29_510 116(2) . . ?
C14_510 C15_510 C29_510 119(2) . . ?
C15_510 C16_510 C17_510 115(2) . . ?
C15_510 C16_510 H16_510 122.5 . . ?
C17_510 C16_510 H16_510 122.5 . . ?
C30_510 C17_510 C18_510 118(3) . . ?
C30_510 C17_510 C16_510 122(3) . . ?
C18_510 C17_510 C16_510 120(2) . . ?
C13_510 C18_510 C17_510 124(2) . . ?
C13_510 C18_510 H18_510 118 . . ?
C17_510 C18_510 H18_510 118 . . ?
C24_510 C19_510 C20_510 121.4(17) . . ?
C24_510 C19_510 B1_510 122.0(15) . . ?
C20_510 C19_510 B1_510 116.6(15) . . ?
C19_510 C20_510 C21_510 118.6(17) . . ?
C19_510 C20_510 H20_510 120.7 . . ?
C21_510 C20_510 H20_510 120.7 . . ?
C22_510 C21_510 C31_510 122.6(19) . . ?
C22_510 C21_510 C20_510 118.0(18) . . ?
C31_510 C21_510 C20_510 119.1(17) . . ?
C23_510 C22_510 C21_510 124.1(19) . . ?
C23_510 C22_510 H22_510 118 . . ?
C21_510 C22_510 H22_510 118 . . ?
C22_510 C23_510 C32_510 123(2) . . ?
C22_510 C23_510 C24_510 119.7(16) . . ?
C32_510 C23_510 C24_510 116.7(18) . . ?
C19_510 C24_510 C23_510 117.6(16) . . ?
C19_510 C24_510 H24_510 121.2 . . ?
C23_510 C24_510 H24_510 121.2 . . ?
F3_510 C25_510 F1_510 106.2(15) . . ?
F3_510 C25_510 C3_510 117.8(17) . . ?
F1_510 C25_510 C3_510 114.6(17) . . ?
F3_510 C25_510 F2_510 101.2(17) . . ?
F1_510 C25_510 F2_510 102.0(16) . . ?
C3_510 C25_510 F2_510 113.2(17) . . ?
F4_510 C26_510 F6_510 112(2) . . ?
F4_510 C26_510 F5_510 110.5(17) . . ?
F6_510 C26_510 F5_510 102.3(15) . . ?
F4_510 C26_510 C5_510 112.2(17) . . ?
F6_510 C26_510 C5_510 112.1(17) . . ?
F5_510 C26_510 C5_510 107.4(18) . . ?
F9_510 C27_510 F7_510 107(2) . . ?
F9_510 C27_510 C9_510 127(3) . . ?
F7_510 C27_510 C9_510 117(2) . . ?
F9_510 C27_510 F8_510 91.2(18) . . ?
F7_510 C27_510 F8_510 94(2) . . ?
C9_510 C27_510 F8_510 112(2) . . ?
F12_510 C28_510 F10_510 108.9(17) . . ?
F12_510 C28_510 F11_510 105.7(16) . . ?
F10_510 C28_510 F11_510 102.5(13) . . ?
F12_510 C28_510 C11_510 116.0(15) . . ?
F10_510 C28_510 C11_510 111.7(14) . . ?
F11_510 C28_510 C11_510 111.0(15) . . ?
F13_510 C29_510 F15_510 109(3) . . ?
F13_510 C29_510 C15_510 117(3) . . ?
F15_510 C29_510 C15_510 118(2) . . ?
F13_510 C29_510 F14_510 101(3) . . ?
F15_510 C29_510 F14_510 100(2) . . ?
C15_510 C29_510 F14_510 109(3) . . ?
F18_510 C30_510 F16_510 107(2) . . ?
F18_510 C30_510 C17_510 117(3) . . ?
F16_510 C30_510 C17_510 115(3) . . ?
F18_510 C30_510 F17_510 103(3) . . ?
F16_510 C30_510 F17_510 98(2) . . ?
C17_510 C30_510 F17_510 114(3) . . ?
F21_510 C31_510 F19_510 98(2) . . ?
F21_510 C31_510 F20_510 100(2) . . ?
F19_510 C31_510 F20_510 104(3) . . ?
F21_510 C31_510 C21_510 120(3) . . ?
F19_510 C31_510 C21_510 118(2) . . ?
F20_510 C31_510 C21_510 114(2) . . ?
F23_510 C32_510 F22_510 105.5(19) . . ?
F23_510 C32_510 F24_510 105.6(18) . . ?
F22_510 C32_510 F24_510 107.6(19) . . ?
F23_510 C32_510 C23_510 110.1(19) . . ?
F22_510 C32_510 C23_510 112.5(18) . . ?
F24_510 C32_510 C23_510 115.0(19) . . ?
C19_601 B1_601 C7_601 113.5(16) . . ?
C19_601 B1_601 C13_601 111.6(15) . . ?
C7_601 B1_601 C13_601 109.7(17) . . ?
C19_601 B1_601 C1_601 107.3(16) . . ?
C7_601 B1_601 C1_601 109.5(15) . . ?
C13_601 B1_601 C1_601 104.8(13) . . ?
C2_601 C1_601 C6_601 114.1(15) . . ?
C2_601 C1_601 B1_601 122.9(15) . . ?
C6_601 C1_601 B1_601 122.7(15) . . ?
C3_601 C2_601 C1_601 124.3(16) . . ?
C3_601 C2_601 H2_601 117.9 . . ?
C1_601 C2_601 H2_601 117.9 . . ?
C2_601 C3_601 C4_601 118.1(16) . . ?
C2_601 C3_601 C25_601 122.0(17) . . ?
C4_601 C3_601 C25_601 119.6(18) . . ?
C5_601 C4_601 C3_601 119.4(18) . . ?
C5_601 C4_601 H4_601 120.3 . . ?
C3_601 C4_601 H4_601 120.3 . . ?
C4_601 C5_601 C6_601 121.0(17) . . ?
C4_601 C5_601 C26_601 119.5(17) . . ?
C6_601 C5_601 C26_601 119.1(16) . . ?
C1_601 C6_601 C5_601 122.4(16) . . ?
C1_601 C6_601 H6_601 118.8 . . ?
C5_601 C6_601 H6_601 118.8 . . ?
C12_601 C7_601 C8_601 115.5(19) . . ?
C12_601 C7_601 B1_601 121.8(18) . . ?
C8_601 C7_601 B1_601 122.0(19) . . ?
C7_601 C8_601 C9_601 124.7(19) . . ?
C7_601 C8_601 H8_601 117.7 . . ?
C9_601 C8_601 H8_601 117.7 . . ?
C10_601 C9_601 C8_601 118.4(18) . . ?
C10_601 C9_601 C27_601 121(2) . . ?
C8_601 C9_601 C27_601 120(2) . . ?
C9_601 C10_601 C11_601 121(2) . . ?
C9_601 C10_601 H10_601 119.3 . . ?
C11_601 C10_601 H10_601 119.3 . . ?
C10_601 C11_601 C12_601 116(3) . . ?
C10_601 C11_601 C28_601 126(2) . . ?
C12_601 C11_601 C28_601 117(2) . . ?
C7_601 C12_601 C11_601 122(2) . . ?
C7_601 C12_601 H12_601 118.9 . . ?
C11_601 C12_601 H12_601 118.9 . . ?
C14_601 C13_601 C18_601 115.7(16) . . ?
C14_601 C13_601 B1_601 120.4(16) . . ?
C18_601 C13_601 B1_601 123.9(17) . . ?
C13_601 C14_601 C15_601 123.8(18) . . ?
C13_601 C14_601 H14_601 118.1 . . ?
C15_601 C14_601 H14_601 118.1 . . ?
C16_601 C15_601 C14_601 122.0(18) . . ?
C16_601 C15_601 C29_601 117.3(17) . . ?
C14_601 C15_601 C29_601 120.7(19) . . ?
C15_601 C16_601 C17_601 115.2(17) . . ?
C15_601 C16_601 H16_601 122.4 . . ?
C17_601 C16_601 H16_601 122.4 . . ?
C16_601 C17_601 C18_601 125.3(17) . . ?
C16_601 C17_601 C30_601 123.0(19) . . ?
C18_601 C17_601 C30_601 112(2) . . ?
C13_601 C18_601 C17_601 117.8(17) . . ?
C13_601 C18_601 H18_601 121.1 . . ?
C17_601 C18_601 H18_601 121.1 . . ?
C20_601 C19_601 C24_601 112.0(16) . . ?
C20_601 C19_601 B1_601 128.2(15) . . ?
C24_601 C19_601 B1_601 119.8(16) . . ?
C21_601 C20_601 C19_601 126.4(17) . . ?
C21_601 C20_601 H20_601 116.8 . . ?
C19_601 C20_601 H20_601 116.8 . . ?
C20_601 C21_601 C22_601 117.9(17) . . ?
C20_601 C21_601 C31_601 122.8(18) . . ?
C22_601 C21_601 C31_601 118.8(17) . . ?
C23_601 C22_601 C21_601 120.5(16) . . ?
C23_601 C22_601 H22_601 119.8 . . ?
C21_601 C22_601 H22_601 119.8 . . ?
C22_601 C23_601 C24_601 120.6(17) . . ?
C22_601 C23_601 C32_601 122(2) . . ?
C24_601 C23_601 C32_601 118(2) . . ?
C23_601 C24_601 C19_601 122.4(17) . . ?
C23_601 C24_601 H24_601 118.8 . . ?
C19_601 C24_601 H24_601 118.8 . . ?
F2_601 C25_601 F3_601 107.9(18) . . ?
F2_601 C25_601 F1_601 104(2) . . ?
F3_601 C25_601 F1_601 103(2) . . ?
F2_601 C25_601 C3_601 115(2) . . ?
F3_601 C25_601 C3_601 116.2(18) . . ?
F1_601 C25_601 C3_601 110.0(18) . . ?
F6_601 C26_601 F5_601 119(3) . . ?
F6_601 C26_601 F4_601 101(2) . . ?
F5_601 C26_601 F4_601 94.2(18) . . ?
F6_601 C26_601 C5_601 117.7(19) . . ?
F5_601 C26_601 C5_601 112.2(17) . . ?
F4_601 C26_601 C5_601 108.1(18) . . ?
F9_601 C27_601 F7_601 106(2) . . ?
F9_601 C27_601 F8_601 103(2) . . ?
F7_601 C27_601 F8_601 101(2) . . ?
F9_601 C27_601 C9_601 120(2) . . ?
F7_601 C27_601 C9_601 116(2) . . ?
F8_601 C27_601 C9_601 109(3) . . ?
F12_601 C28_601 F10_601 104(3) . . ?
F12_601 C28_601 F11_601 112(3) . . ?
F10_601 C28_601 F11_601 102(4) . . ?
F12_601 C28_601 C11_601 116(4) . . ?
F10_601 C28_601 C11_601 108(2) . . ?
F11_601 C28_601 C11_601 113(3) . . ?
F14_601 C29_601 F13_601 110.4(19) . . ?
F14_601 C29_601 F15_601 104.4(17) . . ?
F13_601 C29_601 F15_601 103(2) . . ?
F14_601 C29_601 C15_601 116(2) . . ?
F13_601 C29_601 C15_601 111.8(16) . . ?
F15_601 C29_601 C15_601 109.5(18) . . ?
F18_601 C30_601 F17_601 108(3) . . ?
F18_601 C30_601 F16_601 101(2) . . ?
F17_601 C30_601 F16_601 94(2) . . ?
F18_601 C30_601 C17_601 123(2) . . ?
F17_601 C30_601 C17_601 115(2) . . ?
F16_601 C30_601 C17_601 111(3) . . ?
F19_601 C31_601 F20_601 103.2(16) . . ?
F19_601 C31_601 F21_601 97.6(18) . . ?
F20_601 C31_601 F21_601 109(2) . . ?
F19_601 C31_601 C21_601 120(2) . . ?
F20_601 C31_601 C21_601 111.6(18) . . ?
F21_601 C31_601 C21_601 114.7(17) . . ?
F23_601 C32_601 F24_601 103(2) . . ?
F23_601 C32_601 F22_601 106(2) . . ?
F24_601 C32_601 F22_601 101(3) . . ?
F23_601 C32_601 C23_601 114(3) . . ?
F24_601 C32_601 C23_601 118(2) . . ?
F22_601 C32_601 C23_601 113(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C212_101 O201_101 C202_101 C201_101 -159.1(14) . . . . ?
C212_101 O201_101 C202_101 C203_101 23.2(19) . . . . ?
C201_101 C209_101 C210_101 C205_101 178.8(12) . . . . ?
C208_101 C209_101 C210_101 C205_101 -2.2(17) . . . . ?
C201_101 C209_101 C210_101 C204_101 1.7(17) . . . . ?
C208_101 C209_101 C210_101 C204_101 -179.2(11) . . . . ?
C512_101 O501_101 C502_101 C501_101 -172.3(12) . . . . ?
C512_101 O501_101 C502_101 C503_101 17.4(18) . . . . ?
C112_101 O101_101 C102_101 C101_101 176.5(13) . . . . ?
C112_101 O101_101 C102_101 C103_101 2(2) . . . . ?
C312_101 O301_101 C302_101 C303_101 17.1(17) . . . . ?
C312_101 O301_101 C302_101 C301_101 -162.9(12) . . . . ?
C309_101 C301_101 C302_101 C303_101 4.8(16) . . . . ?
C311_101 C301_101 C302_101 C303_101 177.1(11) . . . . ?
C309_101 C301_101 C302_101 O301_101 -175.3(10) . . . . ?
C311_101 C301_101 C302_101 O301_101 -2.9(15) . . . . ?
C105_101 C110_101 C104_101 C103_101 -172.1(12) . . . . ?
C109_101 C110_101 C104_101 C103_101 5.1(18) . . . . ?
O201_101 C202_101 C201_101 C209_101 -169.6(12) . . . . ?
C203_101 C202_101 C201_101 C209_101 8(2) . . . . ?
O201_101 C202_101 C201_101 C211_101 5.0(18) . . . . ?
C203_101 C202_101 C201_101 C211_101 -177.4(12) . . . . ?
C208_101 C209_101 C201_101 C202_101 173.1(12) . . . . ?
C210_101 C209_101 C201_101 C202_101 -7.9(18) . . . . ?
C208_101 C209_101 C201_101 C211_101 -1.3(19) . . . . ?
C210_101 C209_101 C201_101 C211_101 177.7(11) . . . . ?
C205_101 C210_101 C204_101 C203_101 -172.6(13) . . . . ?
C209_101 C210_101 C204_101 C203_101 4.5(18) . . . . ?
C410_101 C409_101 C408_101 C407_101 2.5(17) . . . . ?
C401_101 C409_101 C408_101 C407_101 -174.3(12) . . . . ?
C104_101 C110_101 C109_101 C108_101 -176.1(11) . . . . ?
C105_101 C110_101 C109_101 C108_101 1.3(16) . . . . ?
C104_101 C110_101 C109_101 C101_101 -0.7(16) . . . . ?
C105_101 C110_101 C109_101 C101_101 176.6(11) . . . . ?
C201_101 C209_101 C208_101 C207_101 -173.2(13) . . . . ?
C210_101 C209_101 C208_101 C207_101 7.7(18) . . . . ?
C202_101 C201_101 C211_101 C305_101 110.5(16) . . . . ?
C209_101 C201_101 C211_101 C305_101 -75.1(17) . . . . ?
C412_101 O401_101 C402_101 C403_101 4.7(19) . . . . ?
C412_101 O401_101 C402_101 C401_101 177.1(12) . . . . ?
O501_101 C502_101 C501_101 C509_101 -171.4(12) . . . . ?
C503_101 C502_101 C501_101 C509_101 -1(2) . . . . ?
O501_101 C502_101 C501_101 C511_101 9.9(19) . . . . ?
C503_101 C502_101 C501_101 C511_101 -179.8(12) . . . . ?
C213_101 O202_101 C206_101 C205_101 -171.7(14) . . . . ?
C213_101 O202_101 C206_101 C207_101 14(2) . . . . ?
C101_101 C109_101 C108_101 C107_101 -174.4(13) . . . . ?
C110_101 C109_101 C108_101 C107_101 0.5(18) . . . . ?
C302_101 C301_101 C311_101 C405_101 111.9(14) . . . . ?
C309_101 C301_101 C311_101 C405_101 -76.2(16) . . . . ?
C410_101 C405_101 C311_101 C301_101 -73.0(17) . . . . ?
C406_101 C405_101 C311_101 C301_101 110.7(15) . . . . ?
C503_101 C504_101 C510_101 C505_101 -176.7(13) . . . . ?
C503_101 C504_101 C510_101 C509_101 4.9(18) . . . . ?
O101_101 C102_101 C101_101 C109_101 -170.7(12) . . . . ?
C103_101 C102_101 C101_101 C109_101 4(2) . . . . ?
O101_101 C102_101 C101_101 C111_101 8.1(19) . . . . ?
C103_101 C102_101 C101_101 C111_101 -177.0(12) . . . . ?
C108_101 C109_101 C101_101 C102_101 170.9(12) . . . . ?
C110_101 C109_101 C101_101 C102_101 -3.9(19) . . . . ?
C108_101 C109_101 C101_101 C111_101 -8(2) . . . . ?
C110_101 C109_101 C101_101 C111_101 177.3(11) . . . . ?
C205_101 C111_101 C101_101 C102_101 109.4(15) . . . . ?
C205_101 C111_101 C101_101 C109_101 -71.7(17) . . . . ?
O401_101 C402_101 C403_101 C404_101 172.7(12) . . . . ?
C401_101 C402_101 C403_101 C404_101 1(2) . . . . ?
C410_101 C404_101 C403_101 C402_101 -7.4(18) . . . . ?
C302_101 C301_101 C309_101 C310_101 -4.1(17) . . . . ?
C311_101 C301_101 C309_101 C310_101 -176.2(11) . . . . ?
C302_101 C301_101 C309_101 C308_101 176.9(11) . . . . ?
C311_101 C301_101 C309_101 C308_101 4.8(17) . . . . ?
C504_101 C510_101 C505_101 C506_101 175.5(13) . . . . ?
C509_101 C510_101 C505_101 C506_101 -6(2) . . . . ?
C504_101 C510_101 C505_101 C411_101 0(2) . . . . ?
C509_101 C510_101 C505_101 C411_101 178.8(11) . . . . ?
O202_101 C206_101 C205_101 C210_101 -170.5(13) . . . . ?
C207_101 C206_101 C205_101 C210_101 4(2) . . . . ?
O202_101 C206_101 C205_101 C111_101 10(2) . . . . ?
C207_101 C206_101 C205_101 C111_101 -175.3(13) . . . . ?
C204_101 C210_101 C205_101 C206_101 173.5(13) . . . . ?
C209_101 C210_101 C205_101 C206_101 -3(2) . . . . ?
C204_101 C210_101 C205_101 C111_101 -7(2) . . . . ?
C209_101 C210_101 C205_101 C111_101 175.9(12) . . . . ?
C101_101 C111_101 C205_101 C206_101 111.1(15) . . . . ?
C101_101 C111_101 C205_101 C210_101 -68.3(19) . . . . ?
C502_101 C501_101 C509_101 C508_101 175.0(12) . . . . ?
C511_101 C501_101 C509_101 C508_101 -6(2) . . . . ?
C502_101 C501_101 C509_101 C510_101 4(2) . . . . ?
C511_101 C501_101 C509_101 C510_101 -177.7(12) . . . . ?
C504_101 C510_101 C509_101 C501_101 -5.5(18) . . . . ?
C505_101 C510_101 C509_101 C501_101 176.0(13) . . . . ?
C504_101 C510_101 C509_101 C508_101 -177.6(11) . . . . ?
C505_101 C510_101 C509_101 C508_101 3.9(17) . . . . ?
C501_101 C509_101 C508_101 C507_101 -173.8(14) . . . . ?
C510_101 C509_101 C508_101 C507_101 -1.9(18) . . . . ?
C413_101 O402_101 C406_101 C407_101 -8(2) . . . . ?
C413_101 O402_101 C406_101 C405_101 170.5(13) . . . . ?
C410_101 C405_101 C406_101 C407_101 9.1(18) . . . . ?
C311_101 C405_101 C406_101 C407_101 -174.4(12) . . . . ?
C410_101 C405_101 C406_101 O402_101 -169.7(11) . . . . ?
C311_101 C405_101 C406_101 O402_101 6.8(17) . . . . ?
C410_101 C409_101 C401_101 C402_101 -5.2(17) . . . . ?
C408_101 C409_101 C401_101 C402_101 171.3(11) . . . . ?
C410_101 C409_101 C401_101 C411_101 172.6(11) . . . . ?
C408_101 C409_101 C401_101 C411_101 -10.9(17) . . . . ?
C403_101 C402_101 C401_101 C409_101 5.4(18) . . . . ?
O401_101 C402_101 C401_101 C409_101 -167.5(10) . . . . ?
C403_101 C402_101 C401_101 C411_101 -172.5(12) . . . . ?
O401_101 C402_101 C401_101 C411_101 14.7(17) . . . . ?
C110_101 C104_101 C103_101 C102_101 -5(2) . . . . ?
C101_101 C102_101 C103_101 C104_101 0.1(19) . . . . ?
O101_101 C102_101 C103_101 C104_101 175.0(12) . . . . ?
C510_101 C505_101 C506_101 C507_101 6(2) . . . . ?
C411_101 C505_101 C506_101 C507_101 -178.9(13) . . . . ?
C510_101 C505_101 C506_101 O502_101 -172.9(12) . . . . ?
C411_101 C505_101 C506_101 O502_101 2.2(19) . . . . ?
C513_101 O502_101 C506_101 C507_101 -3(2) . . . . ?
C513_101 O502_101 C506_101 C505_101 175.9(14) . . . . ?
O301_101 C302_101 C303_101 C304_101 176.1(12) . . . . ?
C301_101 C302_101 C303_101 C304_101 -4(2) . . . . ?
C302_101 C303_101 C304_101 C310_101 2(2) . . . . ?
C201_101 C202_101 C203_101 C204_101 -2(2) . . . . ?
O201_101 C202_101 C203_101 C204_101 175.8(12) . . . . ?
C210_101 C204_101 C203_101 C202_101 -4.5(19) . . . . ?
C301_101 C309_101 C310_101 C304_101 2.3(17) . . . . ?
C308_101 C309_101 C310_101 C304_101 -178.7(10) . . . . ?
C301_101 C309_101 C310_101 C305_101 178.1(12) . . . . ?
C308_101 C309_101 C310_101 C305_101 -2.9(18) . . . . ?
C303_101 C304_101 C310_101 C309_101 -1.1(18) . . . . ?
C303_101 C304_101 C310_101 C305_101 -177.0(13) . . . . ?
C109_101 C108_101 C107_101 C106_101 1(2) . . . . ?
C309_101 C310_101 C305_101 C306_101 -3(2) . . . . ?
C304_101 C310_101 C305_101 C306_101 173.0(12) . . . . ?
C309_101 C310_101 C305_101 C211_101 -179.5(13) . . . . ?
C304_101 C310_101 C305_101 C211_101 -4(2) . . . . ?
C201_101 C211_101 C305_101 C306_101 110.1(17) . . . . ?
C201_101 C211_101 C305_101 C310_101 -73.1(19) . . . . ?
C113_101 O102_101 C106_101 C105_101 -169.2(14) . . . . ?
C113_101 O102_101 C106_101 C107_101 14(2) . . . . ?
C108_101 C107_101 C106_101 C105_101 -4(2) . . . . ?
C108_101 C107_101 C106_101 O102_101 173.0(12) . . . . ?
C409_101 C408_101 C407_101 C406_101 0(2) . . . . ?
O402_101 C406_101 C407_101 C408_101 172.8(13) . . . . ?
C405_101 C406_101 C407_101 C408_101 -6(2) . . . . ?
O102_101 C106_101 C105_101 C110_101 -171.0(11) . . . . ?
C107_101 C106_101 C105_101 C110_101 6.1(19) . . . . ?
O102_101 C106_101 C105_101 C511_101 8.2(18) . . . . ?
C107_101 C106_101 C105_101 C511_101 -174.7(12) . . . . ?
C104_101 C110_101 C105_101 C106_101 172.5(12) . . . . ?
C109_101 C110_101 C105_101 C106_101 -4.6(18) . . . . ?
C104_101 C110_101 C105_101 C511_101 -6.7(18) . . . . ?
C109_101 C110_101 C105_101 C511_101 176.2(11) . . . . ?
C313_101 O302_101 C306_101 C307_101 15(2) . . . . ?
C313_101 O302_101 C306_101 C305_101 -169.1(12) . . . . ?
C308_101 C307_101 C306_101 O302_101 176.8(15) . . . . ?
C308_101 C307_101 C306_101 C305_101 1(2) . . . . ?
C310_101 C305_101 C306_101 O302_101 -172.4(13) . . . . ?
C211_101 C305_101 C306_101 O302_101 4(2) . . . . ?
C310_101 C305_101 C306_101 C307_101 4(2) . . . . ?
C211_101 C305_101 C306_101 C307_101 -179.1(15) . . . . ?
C501_101 C502_101 C503_101 C504_101 1(2) . . . . ?
O501_101 C502_101 C503_101 C504_101 170.9(12) . . . . ?
C510_101 C504_101 C503_101 C502_101 -3(2) . . . . ?
C209_101 C208_101 C207_101 C206_101 -7(2) . . . . ?
C205_101 C206_101 C207_101 C208_101 1(2) . . . . ?
O202_101 C206_101 C207_101 C208_101 175.5(14) . . . . ?
C409_101 C401_101 C411_101 C505_101 -71.9(18) . . . . ?
C402_101 C401_101 C411_101 C505_101 105.8(16) . . . . ?
C506_101 C505_101 C411_101 C401_101 115.9(16) . . . . ?
C510_101 C505_101 C411_101 C401_101 -68.9(19) . . . . ?
C106_101 C105_101 C511_101 C501_101 105.6(17) . . . . ?
C110_101 C105_101 C511_101 C501_101 -75.2(19) . . . . ?
C509_101 C501_101 C511_101 C105_101 -75(2) . . . . ?
C502_101 C501_101 C511_101 C105_101 103.8(18) . . . . ?
C306_101 C307_101 C308_101 C309_101 -7(2) . . . . ?
C310_101 C309_101 C308_101 C307_101 7.4(18) . . . . ?
C301_101 C309_101 C308_101 C307_101 -173.5(13) . . . . ?
C509_101 C508_101 C507_101 C506_101 2(2) . . . . ?
C505_101 C506_101 C507_101 C508_101 -4(2) . . . . ?
O502_101 C506_101 C507_101 C508_101 175.0(14) . . . . ?
C406_101 C405_101 C410_101 C409_101 -6.9(17) . . . . ?
C311_101 C405_101 C410_101 C409_101 176.8(11) . . . . ?
C406_101 C405_101 C410_101 C404_101 171.7(11) . . . . ?
C311_101 C405_101 C410_101 C404_101 -4.6(17) . . . . ?
C408_101 C409_101 C410_101 C405_101 1.1(16) . . . . ?
C401_101 C409_101 C410_101 C405_101 177.7(11) . . . . ?
C408_101 C409_101 C410_101 C404_101 -177.5(10) . . . . ?
C401_101 C409_101 C410_101 C404_101 -1.0(16) . . . . ?
C403_101 C404_101 C410_101 C405_101 -171.5(11) . . . . ?
C403_101 C404_101 C410_101 C409_101 7.2(15) . . . . ?
C212_201 O201_201 C202_201 C201_201 172.0(14) . . . . ?
C212_201 O201_201 C202_201 C203_201 -7(2) . . . . ?
C201_201 C209_201 C210_201 C204_201 -0.8(18) . . . . ?
C208_201 C209_201 C210_201 C204_201 -175.2(11) . . . . ?
C201_201 C209_201 C210_201 C205_201 178.6(13) . . . . ?
C208_201 C209_201 C210_201 C205_201 4.1(17) . . . . ?
C512_201 O501_201 C502_201 C503_201 -2(2) . . . . ?
C512_201 O501_201 C502_201 C501_201 172.9(14) . . . . ?
C112_201 O101_201 C102_201 C103_201 20(2) . . . . ?
C112_201 O101_201 C102_201 C101_201 -172.4(12) . . . . ?
C309_201 C301_201 C302_201 O301_201 -170.0(13) . . . . ?
C311_201 C301_201 C302_201 O301_201 7(2) . . . . ?
C309_201 C301_201 C302_201 C303_201 8(2) . . . . ?
C311_201 C301_201 C302_201 C303_201 -174.5(13) . . . . ?
C312_201 O301_201 C302_201 C301_201 -162.6(17) . . . . ?
C312_201 O301_201 C302_201 C303_201 19(2) . . . . ?
C105_201 C110_201 C104_201 C103_201 -171.9(13) . . . . ?
C109_201 C110_201 C104_201 C103_201 7.4(18) . . . . ?
O201_201 C202_201 C201_201 C209_201 -174.7(13) . . . . ?
C203_201 C202_201 C201_201 C209_201 4(2) . . . . ?
O201_201 C202_201 C201_201 C211_201 4(2) . . . . ?
C203_201 C202_201 C201_201 C211_201 -176.5(13) . . . . ?
C208_201 C209_201 C201_201 C202_201 170.6(13) . . . . ?
C210_201 C209_201 C201_201 C202_201 -3(2) . . . . ?
C208_201 C209_201 C201_201 C211_201 -9(2) . . . . ?
C210_201 C209_201 C201_201 C211_201 177.5(12) . . . . ?
C209_201 C210_201 C204_201 C203_201 4(2) . . . . ?
C205_201 C210_201 C204_201 C203_201 -175.4(14) . . . . ?
C401_201 C409_201 C408_201 C407_201 -179.8(15) . . . . ?
C410_201 C409_201 C408_201 C407_201 10(2) . . . . ?
C105_201 C110_201 C109_201 C101_201 176.2(12) . . . . ?
C104_201 C110_201 C109_201 C101_201 -3.0(17) . . . . ?
C105_201 C110_201 C109_201 C108_201 0.9(17) . . . . ?
C104_201 C110_201 C109_201 C108_201 -178.3(10) . . . . ?
C201_201 C209_201 C208_201 C207_201 -176.1(14) . . . . ?
C210_201 C209_201 C208_201 C207_201 -1.9(18) . . . . ?
C202_201 C201_201 C211_201 C305_201 110.4(16) . . . . ?
C209_201 C201_201 C211_201 C305_201 -70.4(18) . . . . ?
C412_201 O401_201 C402_201 C401_201 -152.3(18) . . . . ?
C412_201 O401_201 C402_201 C403_201 33(3) . . . . ?
C503_201 C502_201 C501_201 C509_201 9.4(18) . . . . ?
O501_201 C502_201 C501_201 C509_201 -165.2(11) . . . . ?
C503_201 C502_201 C501_201 C511_201 -177.5(12) . . . . ?
O501_201 C502_201 C501_201 C511_201 7.8(17) . . . . ?
C213_201 O202_201 C206_201 C205_201 -166.1(15) . . . . ?
C213_201 O202_201 C206_201 C207_201 15(2) . . . . ?
C110_201 C109_201 C108_201 C107_201 -1.1(16) . . . . ?
C101_201 C109_201 C108_201 C107_201 -176.4(12) . . . . ?
C410_201 C405_201 C311_201 C301_201 -77.9(19) . . . . ?
C406_201 C405_201 C311_201 C301_201 108.4(17) . . . . ?
C302_201 C301_201 C311_201 C405_201 108.1(18) . . . . ?
C309_201 C301_201 C311_201 C405_201 -74.6(19) . . . . ?
C503_201 C504_201 C510_201 C509_201 0(2) . . . . ?
C503_201 C504_201 C510_201 C505_201 -169.2(14) . . . . ?
C110_201 C109_201 C101_201 C102_201 -1.3(18) . . . . ?
C108_201 C109_201 C101_201 C102_201 173.8(11) . . . . ?
C110_201 C109_201 C101_201 C111_201 -176.8(12) . . . . ?
C108_201 C109_201 C101_201 C111_201 -1.7(18) . . . . ?
C103_201 C102_201 C101_201 C109_201 1.6(19) . . . . ?
O101_201 C102_201 C101_201 C109_201 -166.3(12) . . . . ?
C103_201 C102_201 C101_201 C111_201 177.4(13) . . . . ?
O101_201 C102_201 C101_201 C111_201 9.5(18) . . . . ?
C205_201 C111_201 C101_201 C109_201 -72.6(18) . . . . ?
C205_201 C111_201 C101_201 C102_201 111.9(15) . . . . ?
C410_201 C404_201 C403_201 C402_201 -6(3) . . . . ?
O401_201 C402_201 C403_201 C404_201 176.7(17) . . . . ?
C401_201 C402_201 C403_201 C404_201 2(3) . . . . ?
C302_201 C301_201 C309_201 C308_201 169.6(13) . . . . ?
C311_201 C301_201 C309_201 C308_201 -7.7(19) . . . . ?
C302_201 C301_201 C309_201 C310_201 -8.8(18) . . . . ?
C311_201 C301_201 C309_201 C310_201 173.9(11) . . . . ?
C509_201 C510_201 C505_201 C506_201 5(2) . . . . ?
C504_201 C510_201 C505_201 C506_201 172.7(14) . . . . ?
C509_201 C510_201 C505_201 C411_201 178.5(15) . . . . ?
C504_201 C510_201 C505_201 C411_201 -14(2) . . . . ?
O202_201 C206_201 C205_201 C210_201 -171.0(12) . . . . ?
C207_201 C206_201 C205_201 C210_201 8(2) . . . . ?
O202_201 C206_201 C205_201 C111_201 2(2) . . . . ?
C207_201 C206_201 C205_201 C111_201 -178.6(13) . . . . ?
C204_201 C210_201 C205_201 C206_201 171.8(13) . . . . ?
C209_201 C210_201 C205_201 C206_201 -7.5(19) . . . . ?
C204_201 C210_201 C205_201 C111_201 -2(2) . . . . ?
C209_201 C210_201 C205_201 C111_201 179.1(11) . . . . ?
C101_201 C111_201 C205_201 C206_201 110.2(16) . . . . ?
C101_201 C111_201 C205_201 C210_201 -76.6(17) . . . . ?
C504_201 C510_201 C509_201 C501_201 7(2) . . . . ?
C505_201 C510_201 C509_201 C501_201 174.6(14) . . . . ?
C504_201 C510_201 C509_201 C508_201 -178.3(11) . . . . ?
C505_201 C510_201 C509_201 C508_201 -11(2) . . . . ?
C502_201 C501_201 C509_201 C510_201 -12(2) . . . . ?
C511_201 C501_201 C509_201 C510_201 176.0(13) . . . . ?
C502_201 C501_201 C509_201 C508_201 173.8(10) . . . . ?
C511_201 C501_201 C509_201 C508_201 1.3(18) . . . . ?
C510_201 C509_201 C508_201 C507_201 11.6(17) . . . . ?
C501_201 C509_201 C508_201 C507_201 -173.0(12) . . . . ?
C413_201 O402_201 C406_201 C405_201 -166.1(12) . . . . ?
C413_201 O402_201 C406_201 C407_201 23(2) . . . . ?
C410_201 C405_201 C406_201 O402_201 -173.4(13) . . . . ?
C311_201 C405_201 C406_201 O402_201 0(2) . . . . ?
C410_201 C405_201 C406_201 C407_201 -3(2) . . . . ?
C311_201 C405_201 C406_201 C407_201 171.3(13) . . . . ?
O401_201 C402_201 C401_201 C409_201 -167.8(15) . . . . ?
C403_201 C402_201 C401_201 C409_201 7(3) . . . . ?
O401_201 C402_201 C401_201 C411_201 1(2) . . . . ?
C403_201 C402_201 C401_201 C411_201 175.6(15) . . . . ?
C408_201 C409_201 C401_201 C402_201 178.2(15) . . . . ?
C410_201 C409_201 C401_201 C402_201 -12(2) . . . . ?
C408_201 C409_201 C401_201 C411_201 10(2) . . . . ?
C410_201 C409_201 C401_201 C411_201 179.4(13) . . . . ?
C110_201 C104_201 C103_201 C102_201 -7(2) . . . . ?
O101_201 C102_201 C103_201 C104_201 170.0(14) . . . . ?
C101_201 C102_201 C103_201 C104_201 3(2) . . . . ?
C513_201 O502_201 C506_201 C505_201 -179.2(17) . . . . ?
C513_201 O502_201 C506_201 C507_201 11(3) . . . . ?
C510_201 C505_201 C506_201 O502_201 -170.1(13) . . . . ?
C411_201 C505_201 C506_201 O502_201 16(2) . . . . ?
C510_201 C505_201 C506_201 C507_201 0(2) . . . . ?
C411_201 C505_201 C506_201 C507_201 -173.7(14) . . . . ?
C301_201 C302_201 C303_201 C304_201 -1(2) . . . . ?
O301_201 C302_201 C303_201 C304_201 176.7(14) . . . . ?
C302_201 C303_201 C304_201 C310_201 -5(2) . . . . ?
C210_201 C204_201 C203_201 C202_201 -3(2) . . . . ?
C201_201 C202_201 C203_201 C204_201 -1(2) . . . . ?
O201_201 C202_201 C203_201 C204_201 177.8(14) . . . . ?
C303_201 C304_201 C310_201 C305_201 -170.8(14) . . . . ?
C303_201 C304_201 C310_201 C309_201 4(2) . . . . ?
C308_201 C309_201 C310_201 C304_201 -175.7(11) . . . . ?
C301_201 C309_201 C310_201 C304_201 2.8(16) . . . . ?
C308_201 C309_201 C310_201 C305_201 -0.8(17) . . . . ?
C301_201 C309_201 C310_201 C305_201 177.8(12) . . . . ?
C109_201 C108_201 C107_201 C106_201 4.3(19) . . . . ?
C304_201 C310_201 C305_201 C306_201 169.1(12) . . . . ?
C309_201 C310_201 C305_201 C306_201 -5.3(18) . . . . ?
C304_201 C310_201 C305_201 C211_201 -9(2) . . . . ?
C309_201 C310_201 C305_201 C211_201 176.7(11) . . . . ?
C201_201 C211_201 C305_201 C306_201 110.2(15) . . . . ?
C201_201 C211_201 C305_201 C310_201 -71.7(17) . . . . ?
C108_201 C107_201 C106_201 O102_201 176.3(12) . . . . ?
C108_201 C107_201 C106_201 C105_201 -7(2) . . . . ?
C113_201 O102_201 C106_201 C107_201 8.4(18) . . . . ?
C113_201 O102_201 C106_201 C105_201 -168.4(12) . . . . ?
C409_201 C408_201 C407_201 C406_201 -11(2) . . . . ?
O402_201 C406_201 C407_201 C408_201 176.9(14) . . . . ?
C405_201 C406_201 C407_201 C408_201 7(2) . . . . ?
C109_201 C110_201 C105_201 C106_201 -3.5(18) . . . . ?
C104_201 C110_201 C105_201 C106_201 175.6(11) . . . . ?
C109_201 C110_201 C105_201 C511_201 179.9(11) . . . . ?
C104_201 C110_201 C105_201 C511_201 -0.9(18) . . . . ?
C107_201 C106_201 C105_201 C110_201 6.4(17) . . . . ?
O102_201 C106_201 C105_201 C110_201 -176.7(11) . . . . ?
C107_201 C106_201 C105_201 C511_201 -176.9(11) . . . . ?
O102_201 C106_201 C105_201 C511_201 0.0(16) . . . . ?
C310_201 C305_201 C306_201 O302_201 -173.5(11) . . . . ?
C211_201 C305_201 C306_201 O302_201 4.7(18) . . . . ?
C310_201 C305_201 C306_201 C307_201 6.2(19) . . . . ?
C211_201 C305_201 C306_201 C307_201 -175.7(12) . . . . ?
C313_201 O302_201 C306_201 C305_201 119.2(15) . . . . ?
C313_201 O302_201 C306_201 C307_201 -60.4(16) . . . . ?
C308_201 C307_201 C306_201 C305_201 -0.8(19) . . . . ?
C308_201 C307_201 C306_201 O302_201 178.9(11) . . . . ?
C510_201 C504_201 C503_201 C502_201 -1(2) . . . . ?
C501_201 C502_201 C503_201 C504_201 -4(2) . . . . ?
O501_201 C502_201 C503_201 C504_201 170.4(13) . . . . ?
C209_201 C208_201 C207_201 C206_201 3(2) . . . . ?
C205_201 C206_201 C207_201 C208_201 -6(2) . . . . ?
O202_201 C206_201 C207_201 C208_201 173.2(13) . . . . ?
C402_201 C401_201 C411_201 C505_201 114(2) . . . . ?
C409_201 C401_201 C411_201 C505_201 -77(2) . . . . ?
C506_201 C505_201 C411_201 C401_201 109(2) . . . . ?
C510_201 C505_201 C411_201 C401_201 -65(2) . . . . ?
C509_201 C501_201 C511_201 C105_201 -78.3(18) . . . . ?
C502_201 C501_201 C511_201 C105_201 109.6(15) . . . . ?
C110_201 C105_201 C511_201 C501_201 -73.2(18) . . . . ?
C106_201 C105_201 C511_201 C501_201 110.2(15) . . . . ?
C306_201 C307_201 C308_201 C309_201 -5.7(19) . . . . ?
C301_201 C309_201 C308_201 C307_201 -172.1(13) . . . . ?
C310_201 C309_201 C308_201 C307_201 6.4(18) . . . . ?
C509_201 C508_201 C507_201 C506_201 -8(2) . . . . ?
O502_201 C506_201 C507_201 C508_201 171.2(15) . . . . ?
C505_201 C506_201 C507_201 C508_201 2(2) . . . . ?
C406_201 C405_201 C410_201 C409_201 3(2) . . . . ?
C311_201 C405_201 C410_201 C409_201 -171.0(13) . . . . ?
C406_201 C405_201 C410_201 C404_201 177.6(13) . . . . ?
C311_201 C405_201 C410_201 C404_201 4(2) . . . . ?
C401_201 C409_201 C410_201 C405_201 -176.7(14) . . . . ?
C408_201 C409_201 C410_201 C405_201 -6(2) . . . . ?
C401_201 C409_201 C410_201 C404_201 8(2) . . . . ?
C408_201 C409_201 C410_201 C404_201 178.7(13) . . . . ?
C403_201 C404_201 C410_201 C405_201 -174.6(15) . . . . ?
C403_201 C404_201 C410_201 C409_201 1(2) . . . . ?
C13_510 B1_510 C1_510 C6_510 -163.8(15) . . . . ?
C7_510 B1_510 C1_510 C6_510 72.1(19) . . . . ?
C19_510 B1_510 C1_510 C6_510 -47(2) . . . . ?
C13_510 B1_510 C1_510 C2_510 28(2) . . . . ?
C7_510 B1_510 C1_510 C2_510 -96(2) . . . . ?
C19_510 B1_510 C1_510 C2_510 145.6(16) . . . . ?
C6_510 C1_510 C2_510 C3_510 5(2) . . . . ?
B1_510 C1_510 C2_510 C3_510 173.0(16) . . . . ?
C1_510 C2_510 C3_510 C4_510 -1(2) . . . . ?
C1_510 C2_510 C3_510 C25_510 176.0(16) . . . . ?
C25_510 C3_510 C4_510 C5_510 -178.0(17) . . . . ?
C2_510 C3_510 C4_510 C5_510 -1(3) . . . . ?
C3_510 C4_510 C5_510 C6_510 -1(3) . . . . ?
C3_510 C4_510 C5_510 C26_510 -174.7(17) . . . . ?
C4_510 C5_510 C6_510 C1_510 5(3) . . . . ?
C26_510 C5_510 C6_510 C1_510 179.2(17) . . . . ?
C2_510 C1_510 C6_510 C5_510 -7(2) . . . . ?
B1_510 C1_510 C6_510 C5_510 -176.0(16) . . . . ?
C1_510 B1_510 C7_510 C12_510 -19(2) . . . . ?
C13_510 B1_510 C7_510 C12_510 -143.1(16) . . . . ?
C19_510 B1_510 C7_510 C12_510 103.7(18) . . . . ?
C1_510 B1_510 C7_510 C8_510 160.2(16) . . . . ?
C13_510 B1_510 C7_510 C8_510 36(2) . . . . ?
C19_510 B1_510 C7_510 C8_510 -77(2) . . . . ?
C12_510 C7_510 C8_510 C9_510 -9(3) . . . . ?
B1_510 C7_510 C8_510 C9_510 171.3(19) . . . . ?
C7_510 C8_510 C9_510 C27_510 -176(2) . . . . ?
C7_510 C8_510 C9_510 C10_510 12(3) . . . . ?
C8_510 C9_510 C10_510 C11_510 -10(3) . . . . ?
C27_510 C9_510 C10_510 C11_510 176.2(19) . . . . ?
C9_510 C10_510 C11_510 C12_510 8(2) . . . . ?
C9_510 C10_510 C11_510 C28_510 -176.3(16) . . . . ?
C8_510 C7_510 C12_510 C11_510 6(2) . . . . ?
B1_510 C7_510 C12_510 C11_510 -174.9(15) . . . . ?
C10_510 C11_510 C12_510 C7_510 -6(2) . . . . ?
C28_510 C11_510 C12_510 C7_510 177.8(15) . . . . ?
C1_510 B1_510 C13_510 C18_510 -92(2) . . . . ?
C7_510 B1_510 C13_510 C18_510 32(2) . . . . ?
C19_510 B1_510 C13_510 C18_510 145.8(17) . . . . ?
C1_510 B1_510 C13_510 C14_510 82(2) . . . . ?
C7_510 B1_510 C13_510 C14_510 -153.2(17) . . . . ?
C19_510 B1_510 C13_510 C14_510 -40(2) . . . . ?
C18_510 C13_510 C14_510 C15_510 -5(3) . . . . ?
B1_510 C13_510 C14_510 C15_510 -179.5(18) . . . . ?
C13_510 C14_510 C15_510 C16_510 2(3) . . . . ?
C13_510 C14_510 C15_510 C29_510 177(2) . . . . ?
C14_510 C15_510 C16_510 C17_510 1(4) . . . . ?
C29_510 C15_510 C16_510 C17_510 -174(2) . . . . ?
C15_510 C16_510 C17_510 C30_510 179(2) . . . . ?
C15_510 C16_510 C17_510 C18_510 -1(4) . . . . ?
C14_510 C13_510 C18_510 C17_510 5(3) . . . . ?
B1_510 C13_510 C18_510 C17_510 -179.9(19) . . . . ?
C30_510 C17_510 C18_510 C13_510 177(2) . . . . ?
C16_510 C17_510 C18_510 C13_510 -3(4) . . . . ?
C1_510 B1_510 C19_510 C24_510 154.9(18) . . . . ?
C13_510 B1_510 C19_510 C24_510 -84(2) . . . . ?
C7_510 B1_510 C19_510 C24_510 33(2) . . . . ?
C1_510 B1_510 C19_510 C20_510 -27(2) . . . . ?
C13_510 B1_510 C19_510 C20_510 93.8(19) . . . . ?
C7_510 B1_510 C19_510 C20_510 -149.1(17) . . . . ?
C24_510 C19_510 C20_510 C21_510 0(3) . . . . ?
B1_510 C19_510 C20_510 C21_510 -177.7(17) . . . . ?
C19_510 C20_510 C21_510 C22_510 4(3) . . . . ?
C19_510 C20_510 C21_510 C31_510 178(2) . . . . ?
C31_510 C21_510 C22_510 C23_510 177(3) . . . . ?
C20_510 C21_510 C22_510 C23_510 -10(3) . . . . ?
C21_510 C22_510 C23_510 C32_510 -177(2) . . . . ?
C21_510 C22_510 C23_510 C24_510 10(3) . . . . ?
C20_510 C19_510 C24_510 C23_510 0(3) . . . . ?
B1_510 C19_510 C24_510 C23_510 177.7(16) . . . . ?
C22_510 C23_510 C24_510 C19_510 -5(3) . . . . ?
C32_510 C23_510 C24_510 C19_510 -178.0(19) . . . . ?
C4_510 C3_510 C25_510 F3_510 45(3) . . . . ?
C2_510 C3_510 C25_510 F3_510 -131.9(19) . . . . ?
C4_510 C3_510 C25_510 F1_510 -81(2) . . . . ?
C2_510 C3_510 C25_510 F1_510 102(2) . . . . ?
C4_510 C3_510 C25_510 F2_510 162.4(16) . . . . ?
C2_510 C3_510 C25_510 F2_510 -14(2) . . . . ?
C4_510 C5_510 C26_510 F4_510 -10(3) . . . . ?
C6_510 C5_510 C26_510 F4_510 176.3(18) . . . . ?
C4_510 C5_510 C26_510 F6_510 117(2) . . . . ?
C6_510 C5_510 C26_510 F6_510 -57(2) . . . . ?
C4_510 C5_510 C26_510 F5_510 -131.7(18) . . . . ?
C6_510 C5_510 C26_510 F5_510 55(2) . . . . ?
C8_510 C9_510 C27_510 F9_510 163(2) . . . . ?
C10_510 C9_510 C27_510 F9_510 -25(4) . . . . ?
C8_510 C9_510 C27_510 F7_510 20(4) . . . . ?
C10_510 C9_510 C27_510 F7_510 -167(3) . . . . ?
C8_510 C9_510 C27_510 F8_510 -88(3) . . . . ?
C10_510 C9_510 C27_510 F8_510 85(3) . . . . ?
C12_510 C11_510 C28_510 F12_510 55(2) . . . . ?
C10_510 C11_510 C28_510 F12_510 -121.4(18) . . . . ?
C12_510 C11_510 C28_510 F10_510 -179.6(13) . . . . ?
C10_510 C11_510 C28_510 F10_510 4(2) . . . . ?
C12_510 C11_510 C28_510 F11_510 -66.0(18) . . . . ?
C10_510 C11_510 C28_510 F11_510 117.9(17) . . . . ?
C16_510 C15_510 C29_510 F13_510 47(4) . . . . ?
C14_510 C15_510 C29_510 F13_510 -129(3) . . . . ?
C16_510 C15_510 C29_510 F15_510 -179(3) . . . . ?
C14_510 C15_510 C29_510 F15_510 5(4) . . . . ?
C16_510 C15_510 C29_510 F14_510 -67(3) . . . . ?
C14_510 C15_510 C29_510 F14_510 117(3) . . . . ?
C18_510 C17_510 C30_510 F18_510 -71(4) . . . . ?
C16_510 C17_510 C30_510 F18_510 109(4) . . . . ?
C18_510 C17_510 C30_510 F16_510 161(2) . . . . ?
C16_510 C17_510 C30_510 F16_510 -19(4) . . . . ?
C18_510 C17_510 C30_510 F17_510 49(4) . . . . ?
C16_510 C17_510 C30_510 F17_510 -131(3) . . . . ?
C22_510 C21_510 C31_510 F21_510 104(3) . . . . ?
C20_510 C21_510 C31_510 F21_510 -69(4) . . . . ?
C22_510 C21_510 C31_510 F19_510 -15(5) . . . . ?
C20_510 C21_510 C31_510 F19_510 171(3) . . . . ?
C22_510 C21_510 C31_510 F20_510 -138(2) . . . . ?
C20_510 C21_510 C31_510 F20_510 48(3) . . . . ?
C22_510 C23_510 C32_510 F23_510 77(3) . . . . ?
C24_510 C23_510 C32_510 F23_510 -110(2) . . . . ?
C22_510 C23_510 C32_510 F22_510 -41(3) . . . . ?
C24_510 C23_510 C32_510 F22_510 133(2) . . . . ?
C22_510 C23_510 C32_510 F24_510 -164(2) . . . . ?
C24_510 C23_510 C32_510 F24_510 9(3) . . . . ?
C19_601 B1_601 C1_601 C2_601 151.9(16) . . . . ?
C7_601 B1_601 C1_601 C2_601 -84(2) . . . . ?
C13_601 B1_601 C1_601 C2_601 33(2) . . . . ?
C19_601 B1_601 C1_601 C6_601 -21(2) . . . . ?
C7_601 B1_601 C1_601 C6_601 103(2) . . . . ?
C13_601 B1_601 C1_601 C6_601 -139.6(16) . . . . ?
C6_601 C1_601 C2_601 C3_601 -7(3) . . . . ?
B1_601 C1_601 C2_601 C3_601 179.8(17) . . . . ?
C1_601 C2_601 C3_601 C4_601 9(3) . . . . ?
C1_601 C2_601 C3_601 C25_601 -177.7(18) . . . . ?
C2_601 C3_601 C4_601 C5_601 -8(3) . . . . ?
C25_601 C3_601 C4_601 C5_601 178.4(18) . . . . ?
C3_601 C4_601 C5_601 C6_601 6(3) . . . . ?
C3_601 C4_601 C5_601 C26_601 178.8(17) . . . . ?
C2_601 C1_601 C6_601 C5_601 5(2) . . . . ?
B1_601 C1_601 C6_601 C5_601 177.9(16) . . . . ?
C4_601 C5_601 C6_601 C1_601 -4(3) . . . . ?
C26_601 C5_601 C6_601 C1_601 -177.3(17) . . . . ?
C19_601 B1_601 C7_601 C12_601 163(2) . . . . ?
C13_601 B1_601 C7_601 C12_601 -71(3) . . . . ?
C1_601 B1_601 C7_601 C12_601 44(3) . . . . ?
C19_601 B1_601 C7_601 C8_601 -27(3) . . . . ?
C13_601 B1_601 C7_601 C8_601 99(2) . . . . ?
C1_601 B1_601 C7_601 C8_601 -146.3(18) . . . . ?
C12_601 C7_601 C8_601 C9_601 -3(3) . . . . ?
B1_601 C7_601 C8_601 C9_601 -173.7(19) . . . . ?
C7_601 C8_601 C9_601 C10_601 1(3) . . . . ?
C7_601 C8_601 C9_601 C27_601 -173(2) . . . . ?
C8_601 C9_601 C10_601 C11_601 8(4) . . . . ?
C27_601 C9_601 C10_601 C11_601 -178(3) . . . . ?
C9_601 C10_601 C11_601 C12_601 -14(5) . . . . ?
C9_601 C10_601 C11_601 C28_601 173(4) . . . . ?
C8_601 C7_601 C12_601 C11_601 -4(4) . . . . ?
B1_601 C7_601 C12_601 C11_601 166(3) . . . . ?
C10_601 C11_601 C12_601 C7_601 13(5) . . . . ?
C28_601 C11_601 C12_601 C7_601 -174(3) . . . . ?
C19_601 B1_601 C13_601 C14_601 -63(2) . . . . ?
C7_601 B1_601 C13_601 C14_601 170.5(17) . . . . ?
C1_601 B1_601 C13_601 C14_601 53(2) . . . . ?
C19_601 B1_601 C13_601 C18_601 115.7(19) . . . . ?
C7_601 B1_601 C13_601 C18_601 -11(2) . . . . ?
C1_601 B1_601 C13_601 C18_601 -128.5(17) . . . . ?
C18_601 C13_601 C14_601 C15_601 4(3) . . . . ?
B1_601 C13_601 C14_601 C15_601 -177.1(16) . . . . ?
C13_601 C14_601 C15_601 C16_601 -2(3) . . . . ?
C13_601 C14_601 C15_601 C29_601 179.4(18) . . . . ?
C14_601 C15_601 C16_601 C17_601 1(3) . . . . ?
C29_601 C15_601 C16_601 C17_601 178.9(17) . . . . ?
C15_601 C16_601 C17_601 C18_601 -1(3) . . . . ?
C15_601 C16_601 C17_601 C30_601 -178.3(19) . . . . ?
C14_601 C13_601 C18_601 C17_601 -4(2) . . . . ?
B1_601 C13_601 C18_601 C17_601 177.0(15) . . . . ?
C16_601 C17_601 C18_601 C13_601 3(3) . . . . ?
C30_601 C17_601 C18_601 C13_601 -179.4(17) . . . . ?
C7_601 B1_601 C19_601 C20_601 134(2) . . . . ?
C13_601 B1_601 C19_601 C20_601 9(3) . . . . ?
C1_601 B1_601 C19_601 C20_601 -105(2) . . . . ?
C7_601 B1_601 C19_601 C24_601 -46(2) . . . . ?
C13_601 B1_601 C19_601 C24_601 -170.8(16) . . . . ?
C1_601 B1_601 C19_601 C24_601 75(2) . . . . ?
C24_601 C19_601 C20_601 C21_601 -3(3) . . . . ?
B1_601 C19_601 C20_601 C21_601 177.6(19) . . . . ?
C19_601 C20_601 C21_601 C22_601 5(3) . . . . ?
C19_601 C20_601 C21_601 C31_601 177(2) . . . . ?
C20_601 C21_601 C22_601 C23_601 -7(3) . . . . ?
C31_601 C21_601 C22_601 C23_601 -179(2) . . . . ?
C21_601 C22_601 C23_601 C24_601 6(3) . . . . ?
C21_601 C22_601 C23_601 C32_601 -178(2) . . . . ?
C22_601 C23_601 C24_601 C19_601 -3(3) . . . . ?
C32_601 C23_601 C24_601 C19_601 -179(2) . . . . ?
C20_601 C19_601 C24_601 C23_601 1(3) . . . . ?
B1_601 C19_601 C24_601 C23_601 -179.1(18) . . . . ?
C2_601 C3_601 C25_601 F2_601 -28(3) . . . . ?
C4_601 C3_601 C25_601 F2_601 145(2) . . . . ?
C2_601 C3_601 C25_601 F3_601 -156(2) . . . . ?
C4_601 C3_601 C25_601 F3_601 18(3) . . . . ?
C2_601 C3_601 C25_601 F1_601 88(3) . . . . ?
C4_601 C3_601 C25_601 F1_601 -98(2) . . . . ?
C4_601 C5_601 C26_601 F6_601 -118(3) . . . . ?
C6_601 C5_601 C26_601 F6_601 55(3) . . . . ?
C4_601 C5_601 C26_601 F5_601 26(3) . . . . ?
C6_601 C5_601 C26_601 F5_601 -161(2) . . . . ?
C4_601 C5_601 C26_601 F4_601 129(2) . . . . ?
C6_601 C5_601 C26_601 F4_601 -58(2) . . . . ?
C10_601 C9_601 C27_601 F9_601 -53(4) . . . . ?
C8_601 C9_601 C27_601 F9_601 121(3) . . . . ?
C10_601 C9_601 C27_601 F7_601 178(3) . . . . ?
C8_601 C9_601 C27_601 F7_601 -8(4) . . . . ?
C10_601 C9_601 C27_601 F8_601 65(3) . . . . ?
C8_601 C9_601 C27_601 F8_601 -121(3) . . . . ?
C10_601 C11_601 C28_601 F12_601 117(4) . . . . ?
C12_601 C11_601 C28_601 F12_601 -55(4) . . . . ?
C10_601 C11_601 C28_601 F10_601 1(6) . . . . ?
C12_601 C11_601 C28_601 F10_601 -171(3) . . . . ?
C10_601 C11_601 C28_601 F11_601 -110(4) . . . . ?
C12_601 C11_601 C28_601 F11_601 77(4) . . . . ?
C16_601 C15_601 C29_601 F14_601 -3(3) . . . . ?
C14_601 C15_601 C29_601 F14_601 175.2(18) . . . . ?
C16_601 C15_601 C29_601 F13_601 -131(2) . . . . ?
C14_601 C15_601 C29_601 F13_601 47(3) . . . . ?
C16_601 C15_601 C29_601 F15_601 115(2) . . . . ?
C14_601 C15_601 C29_601 F15_601 -67(2) . . . . ?
C16_601 C17_601 C30_601 F18_601 123(3) . . . . ?
C18_601 C17_601 C30_601 F18_601 -54(4) . . . . ?
C16_601 C17_601 C30_601 F17_601 -102(3) . . . . ?
C18_601 C17_601 C30_601 F17_601 81(3) . . . . ?
C16_601 C17_601 C30_601 F16_601 3(3) . . . . ?
C18_601 C17_601 C30_601 F16_601 -174(2) . . . . ?
C20_601 C21_601 C31_601 F19_601 -121(2) . . . . ?
C22_601 C21_601 C31_601 F19_601 50(3) . . . . ?
C20_601 C21_601 C31_601 F20_601 118(2) . . . . ?
C22_601 C21_601 C31_601 F20_601 -70(3) . . . . ?
C20_601 C21_601 C31_601 F21_601 -6(3) . . . . ?
C22_601 C21_601 C31_601 F21_601 166(2) . . . . ?
C22_601 C23_601 C32_601 F23_601 15(4) . . . . ?
C24_601 C23_601 C32_601 F23_601 -169(2) . . . . ?
C22_601 C23_601 C32_601 F24_601 136(3) . . . . ?
C24_601 C23_601 C32_601 F24_601 -48(4) . . . . ?
C22_601 C23_601 C32_601 F22_601 -106(3) . . . . ?
C24_601 C23_601 C32_601 F22_601 70(3) . . . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane/dichloromethane'
####################################################################### 
# 
# 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_x4esxt-21feb150653_a
_database_code_depnum_ccdc_archive 'CCDC 2050614'
loop_
_audit_author_name
_audit_author_address
'Silvano Geremia'
;University of Trieste
Italy
;
_audit_update_record             
;
2020-12-16 deposited with the CCDC.	2021-06-03 downloaded from the CCDC.
;

_audit_creation_date             2020-12-09T19:09:05-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_moiety         
'C65 H60 O10, C8 H20 N2, 2(C32 H12 B F24), 0.7(C H2 Cl2)'
_chemical_formula_sum            'C137.70 H105.40 B2 Cl1.40 F48 N2 O10'
_chemical_formula_weight         2931.28

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

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 2/c'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_Int_Tables_number      15
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   38.56(3)
_cell_length_b                   17.306(2)
_cell_length_c                   22.875(7)
_cell_angle_alpha                90
_cell_angle_beta                 120.862(15)
_cell_angle_gamma                90
_cell_volume                     13105(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    49681
_cell_measurement_theta_min      1.212
_cell_measurement_theta_max      30.01

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

_exptl_crystal_description       prism
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.02
_exptl_crystal_density_diffrn    1.486
_exptl_crystal_F_000             5966

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

_exptl_absorpt_coefficient_mu    0.158
_exptl_absorpt_correction_type   none
_shelx_estimated_absorpt_T_min   0.984
_shelx_estimated_absorpt_T_max   0.997

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device       'Area Detector'
_diffrn_measurement_device_type  'Dectris Pilatus 2M'
_diffrn_measurement_method       'Rotating Crystal'
_diffrn_reflns_av_R_equivalents  0.0438
_diffrn_reflns_av_unetI/netI     0.0245
_diffrn_reflns_number            121183
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.212
_diffrn_reflns_theta_max         30.01
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.978
_reflns_Friedel_coverage         0
_reflns_number_total             19594
_reflns_number_gt                13302
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'

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

_atom_sites_solution_hydrogens   mixed

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

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0819P)²+22.5718P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.00154(9)
_refine_ls_number_reflns         19594
_refine_ls_number_parameters     998
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0646
_refine_ls_wR_factor_ref         0.202
_refine_ls_wR_factor_gt          0.1691
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.52
_refine_diff_density_rms         0.064

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


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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0059 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0105 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1456 0.155 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.017 0.01 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0015 0.0007 '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
O201 O 0.60000(5) -0.12215(10) 0.69563(8) 0.0457(4) Uani 1 1 d . . . . .
O101 O 0.60651(4) 0.24587(10) 0.64976(8) 0.0451(4) Uani 1 1 d . . . . .
O302 O 0.43238(6) -0.16705(12) 0.55449(9) 0.0545(4) Uani 1 1 d . . . . .
O202 O 0.44380(4) 0.18217(10) 0.46166(8) 0.0432(3) Uani 1 1 d . . . . .
C209 C 0.51220(6) 0.00030(13) 0.59083(10) 0.0374(4) Uani 1 1 d . . . . .
C110 C 0.51917(6) 0.35358(13) 0.68045(10) 0.0368(4) Uani 1 1 d . . . . .
C202 C 0.57762(7) -0.05680(14) 0.66511(11) 0.0410(4) Uani 1 1 d . . . . .
C210 C 0.53028(6) 0.07323(13) 0.59273(10) 0.0372(4) Uani 1 1 d . . . . .
C102 C 0.57837(6) 0.27906(13) 0.66193(11) 0.0391(4) Uani 1 1 d . . . . .
C104 C 0.56103(6) 0.36018(13) 0.72966(11) 0.0393(4) Uani 1 1 d . . . . .
H104 H 0.569344 0.389181 0.769999 0.047 Uiso 1 1 calc R U . . .
C201 C 0.53584(7) -0.06488(14) 0.62882(10) 0.0396(4) Uani 1 1 d . . . . .
O102 O 0.42270(5) 0.44391(10) 0.63536(8) 0.0457(4) Uani 1 1 d . . . . .
C204 C 0.57304(6) 0.07793(14) 0.63359(11) 0.0408(4) Uani 1 1 d . . . . .
H204 H 0.586103 0.125721 0.637136 0.049 Uiso 1 1 calc R U . . .
C109 C 0.50831(6) 0.30723(13) 0.62158(10) 0.0378(4) Uani 1 1 d . . . . .
C208 C 0.46959(6) -0.00623(14) 0.54716(11) 0.0408(4) Uani 1 1 d . . . . .
H208 H 0.456518 -0.053248 0.545947 0.049 Uiso 1 1 calc R U . . .
C211 C 0.51620(7) -0.14241(14) 0.62541(12) 0.0426(5) Uani 1 1 d . . . . .
H21A H 0.498194 -0.156416 0.576952 0.051 Uiso 1 1 calc R U . . .
H21B H 0.537629 -0.182205 0.64622 0.051 Uiso 1 1 calc R U . . .
C206 C 0.46558(6) 0.12487(14) 0.50768(10) 0.0392(4) Uani 1 1 d . . . . .
C108 C 0.46726(6) 0.30853(14) 0.56826(11) 0.0412(4) Uani 1 1 d . . . . .
H108 H 0.459058 0.277768 0.528881 0.049 Uiso 1 1 calc R U . . .
C111 C 0.52589(6) 0.21416(13) 0.55235(11) 0.0392(4) Uani 1 1 d . . . . .
H11A H 0.506717 0.243161 0.510833 0.047 Uiso 1 1 calc R U . . .
H11B H 0.550295 0.20376 0.549706 0.047 Uiso 1 1 calc R U . . .
C101 C 0.53799(6) 0.26584(13) 0.61421(10) 0.0377(4) Uani 1 1 d . . . . .
C205 C 0.50662(6) 0.13702(13) 0.55169(10) 0.0375(4) Uani 1 1 d . . . . .
C103 C 0.58964(6) 0.32529(13) 0.71984(11) 0.0412(4) Uani 1 1 d . . . . .
H103 H 0.617466 0.332391 0.752539 0.049 Uiso 1 1 calc R U . . .
C203 C 0.59577(6) 0.01462(14) 0.66801(11) 0.0432(5) Uani 1 1 d . . . . .
H203 H 0.624349 0.019136 0.694332 0.052 Uiso 1 1 calc R U . . .
C310 C 0.51143(7) -0.14181(13) 0.73343(11) 0.0406(4) Uani 1 1 d . . . . .
C112 C 0.64801(7) 0.26279(19) 0.69408(15) 0.0596(7) Uani 1 1 d . . . . .
H11C H 0.652209 0.318742 0.695093 0.089 Uiso 1 1 calc R U . . .
H11D H 0.66402 0.236822 0.677716 0.089 Uiso 1 1 calc R U . . .
H11E H 0.656482 0.244521 0.740056 0.089 Uiso 1 1 calc R U . . .
C107 C 0.43918(6) 0.35307(14) 0.57221(11) 0.0413(4) Uani 1 1 d . . . . .
H107 H 0.412121 0.354317 0.535002 0.05 Uiso 1 1 calc R U . . .
C305 C 0.49182(7) -0.14471(13) 0.66063(11) 0.0417(4) Uani 1 1 d . . . . .
C307 C 0.42747(7) -0.15467(15) 0.65599(12) 0.0478(5) Uani 1 1 d . . . . .
H307 H 0.398934 -0.15981 0.629354 0.057 Uiso 1 1 calc R U . . .
C106 C 0.45010(6) 0.39711(13) 0.63107(11) 0.0399(4) Uani 1 1 d . . . . .
C105 C 0.48920(6) 0.39587(13) 0.68660(10) 0.0376(4) Uani 1 1 d . . . . .
C306 C 0.45045(7) -0.15581(14) 0.62374(12) 0.0450(5) Uani 1 1 d . . . . .
C213 C 0.40142(7) 0.18550(17) 0.43630(12) 0.0509(6) Uani 1 1 d . . . . .
H21C H 0.387933 0.14239 0.40487 0.076 Uiso 1 1 calc R U . . .
H21D H 0.390559 0.234481 0.412228 0.076 Uiso 1 1 calc R U . . .
H21E H 0.396663 0.181927 0.474388 0.076 Uiso 1 1 calc R U . . .
C207 C 0.44723(6) 0.05408(14) 0.50699(10) 0.0407(5) Uani 1 1 d . . . . .
H207 H 0.418851 0.048274 0.478106 0.049 Uiso 1 1 calc R U . . .
C511 C 0.5 0.44317(18) 0.75 0.0405(6) Uani 1 2 d S T P . .
H51A H 0.523129 0.476967 0.76004 0.049 Uiso 1 1 d R U . . .
C308 C 0.44586(7) -0.14626(14) 0.72514(12) 0.0452(5) Uani 1 1 d . . . . .
H308 H 0.42983 -0.143363 0.745647 0.054 Uiso 1 1 calc R U . . .
C313 C 0.39515(8) -0.20798(17) 0.52124(13) 0.0521(6) Uani 1 1 d . . . . .
H31A H 0.397707 -0.255425 0.546538 0.078 Uiso 1 1 calc R U . . .
H31B H 0.38829 -0.221202 0.474847 0.078 Uiso 1 1 calc R U . . .
H31C H 0.373786 -0.17552 0.519396 0.078 Uiso 1 1 calc R U . . .
C212 C 0.64223(8) -0.11478(18) 0.74264(15) 0.0602(7) Uani 1 1 d . . . . .
H21F H 0.655579 -0.095817 0.718744 0.09 Uiso 1 1 calc R U . . .
H21G H 0.653428 -0.16528 0.76296 0.09 Uiso 1 1 calc R U . . .
H21H H 0.646736 -0.078173 0.778569 0.09 Uiso 1 1 calc R U . . .
C113 C 0.38550(7) 0.45978(18) 0.57516(13) 0.0533(6) Uani 1 1 d . . . . .
H11F H 0.390585 0.475886 0.539145 0.08 Uiso 1 1 calc R U . . .
H11G H 0.371474 0.501285 0.58394 0.08 Uiso 1 1 calc R U . . .
H11H H 0.368694 0.413167 0.560704 0.08 Uiso 1 1 calc R U . . .
N1 N 0.4588(5) 0.1277(9) 0.7041(10) 0.040(2) Uani 0.5 1 d . . P A -1
C2 C 0.48849(15) 0.0951(4) 0.6875(3) 0.0540(13) Uani 0.5 1 d . . P A -1
H2A H 0.497741 0.137081 0.669322 0.065 Uiso 0.5 1 calc R U P A -1
H2B H 0.474511 0.056241 0.650843 0.065 Uiso 0.5 1 calc R U P A -1
C3 C 0.52491(15) 0.0577(4) 0.7461(3) 0.0543(12) Uani 0.5 1 d . . P A -1
H3A H 0.516094 0.013913 0.763179 0.065 Uiso 0.5 1 calc R U P A -1
H3B H 0.542452 0.036875 0.729926 0.065 Uiso 0.5 1 calc R U P A -1
N4 N 0.5480(5) 0.1117(9) 0.8014(10) 0.0385(19) Uani 0.5 1 d . . P A -1
C5 C 0.51997(15) 0.1454(4) 0.8247(3) 0.0509(12) Uani 0.5 1 d . . P A -1
H5A H 0.512026 0.103773 0.845218 0.061 Uiso 0.5 1 calc R U P A -1
H5B H 0.534798 0.185178 0.860017 0.061 Uiso 0.5 1 calc R U P A -1
C6 C 0.48264(14) 0.1808(3) 0.7661(3) 0.0495(11) Uani 0.5 1 d . . P A -1
H6A H 0.490628 0.227796 0.751182 0.059 Uiso 0.5 1 calc R U P A -1
H6B H 0.464525 0.197198 0.782556 0.059 Uiso 0.5 1 calc R U P A -1
C7 C 0.42645(15) 0.1711(4) 0.6484(3) 0.0566(13) Uani 0.5 1 d . . P A -1
H7A H 0.41232 0.137772 0.608218 0.085 Uiso 0.5 1 calc R U P A -1
H7B H 0.437815 0.215727 0.637682 0.085 Uiso 0.5 1 calc R U P A -1
H7C H 0.407384 0.18891 0.6618 0.085 Uiso 0.5 1 calc R U P A -1
C8 C 0.44010(16) 0.0635(4) 0.7260(3) 0.0582(13) Uani 0.5 1 d . . P A -1
H8A H 0.422732 0.08672 0.740854 0.087 Uiso 0.5 1 calc R U P A -1
H8B H 0.461689 0.033911 0.763591 0.087 Uiso 0.5 1 calc R U P A -1
H8C H 0.423989 0.028931 0.687356 0.087 Uiso 0.5 1 calc R U P A -1
C9 C 0.56759(16) 0.1757(4) 0.7849(3) 0.0639(16) Uani 0.5 1 d . . P A -1
H9A H 0.585654 0.153889 0.770871 0.096 Uiso 0.5 1 calc R U P A -1
H9B H 0.5832 0.208224 0.825247 0.096 Uiso 0.5 1 calc R U P A -1
H9C H 0.546783 0.207094 0.74775 0.096 Uiso 0.5 1 calc R U P A -1
C10 C 0.58142(15) 0.0685(4) 0.8622(3) 0.0546(13) Uani 0.5 1 d . . P A -1
H10A H 0.569458 0.029528 0.877713 0.082 Uiso 0.5 1 calc R U P A -1
H10B H 0.597307 0.105041 0.899236 0.082 Uiso 0.5 1 calc R U P A -1
H10C H 0.599019 0.043039 0.848871 0.082 Uiso 0.5 1 calc R U P A -1
B1 B 0.29747(7) 0.50775(15) 0.33717(12) 0.0371(5) Uani 1 1 d . . . B -1
C11 C 0.27912(6) 0.43802(13) 0.36283(11) 0.0390(4) Uani 1 1 d . . . B -1
C12 C 0.29941(6) 0.36890(13) 0.39255(11) 0.0399(4) Uani 1 1 d . . . B -1
H2 H 0.32513 0.360281 0.397541 0.048 Uiso 1 1 calc R U . B -1
C13 C 0.28322(6) 0.31207(14) 0.41516(11) 0.0420(5) Uani 1 1 d . . . B -1
C14 C 0.24577(7) 0.32185(15) 0.40859(12) 0.0447(5) Uani 1 1 d . . . B -1
H4 H 0.234598 0.28311 0.423515 0.054 Uiso 1 1 calc R U . B -1
C15 C 0.22509(6) 0.38972(15) 0.37966(11) 0.0442(5) Uani 1 1 d . . . B -1
C16 C 0.24130(6) 0.44662(14) 0.35772(11) 0.0420(5) Uani 1 1 d . . . B -1
H6 H 0.226392 0.492809 0.338649 0.05 Uiso 1 1 calc R U . B -1
C17 C 0.34581(6) 0.49527(13) 0.36712(11) 0.0378(4) Uani 1 1 d . . . B -1
C18 C 0.35844(6) 0.43699(14) 0.33904(11) 0.0414(4) Uani 1 1 d . . . B -1
H8 H 0.33876 0.403433 0.305622 0.05 Uiso 1 1 calc R U . B -1
C19 C 0.39887(7) 0.42702(15) 0.35873(12) 0.0451(5) Uani 1 1 d . . . B -1
C20 C 0.42853(7) 0.47435(15) 0.40780(13) 0.0458(5) Uani 1 1 d . . . B -1
H10 H 0.456075 0.467842 0.421085 0.055 Uiso 1 1 calc R U . B -1
C21 C 0.41709(6) 0.53118(14) 0.43692(11) 0.0416(5) Uani 1 1 d . . . B -1
C22 C 0.37637(6) 0.54199(13) 0.41652(11) 0.0392(4) Uani 1 1 d . . . B -1
H12 H 0.369366 0.582207 0.436847 0.047 Uiso 1 1 calc R U . B -1
C23 C 0.27505(6) 0.51080(13) 0.25326(11) 0.0373(4) Uani 1 1 d . . . B -1
C24 C 0.23507(6) 0.48809(14) 0.20854(11) 0.0406(4) Uani 1 1 d . . . B -1
H14 H 0.21946 0.46881 0.226692 0.049 Uiso 1 1 calc R U . B -1
C25 C 0.21754(6) 0.49299(14) 0.13812(11) 0.0429(5) Uani 1 1 d . . . B -1
C26 C 0.23845(6) 0.52145(15) 0.10866(11) 0.0435(5) Uani 1 1 d . . . B -1
H16 H 0.226232 0.524704 0.060598 0.052 Uiso 1 1 calc R U . B -1
C27 C 0.27800(6) 0.54511(14) 0.15193(11) 0.0419(5) Uani 1 1 d . . . B -1
C28 C 0.29557(6) 0.54015(14) 0.22214(11) 0.0407(4) Uani 1 1 d . . . B -1
H18 H 0.322619 0.557369 0.250282 0.049 Uiso 1 1 calc R U . B -1
C29 C 0.28839(6) 0.58860(13) 0.36378(11) 0.0382(4) Uani 1 1 d . . . B -1
C30 C 0.26750(6) 0.65091(13) 0.32058(11) 0.0401(4) Uani 1 1 d . . . B -1
H20 H 0.258824 0.647074 0.273601 0.048 Uiso 1 1 calc R U . B -1
C31 C 0.25908(6) 0.71830(14) 0.34450(12) 0.0420(5) Uani 1 1 d . . . B -1
C32 C 0.27150(7) 0.72765(15) 0.41249(13) 0.0462(5) Uani 1 1 d . . . B -1
H22 H 0.265961 0.773897 0.42859 0.055 Uiso 1 1 calc R U . B -1
C33 C 0.29238(7) 0.66692(15) 0.45650(12) 0.0455(5) Uani 1 1 d . . . B -1
C34 C 0.30021(7) 0.59906(14) 0.43250(11) 0.0428(5) Uani 1 1 d . . . B -1
H24 H 0.314051 0.558293 0.463769 0.051 Uiso 1 1 calc R U . B -1
C35 C 0.30662(7) 0.23983(15) 0.44594(13) 0.0486(5) Uani 1 1 d . . . B -1
C36 C 0.18495(7) 0.40295(18) 0.37351(14) 0.0534(6) Uani 1 1 d . . . B -1
C37 C 0.41051(8) 0.36808(18) 0.32410(16) 0.0582(7) Uani 1 1 d . . . B -1
C38 C 0.44897(7) 0.57972(15) 0.49286(13) 0.0481(5) Uani 1 1 d . . . B -1
C39 C 0.17523(8) 0.4666(2) 0.09352(15) 0.0619(7) Uani 1 1 d . . . B -1
C40 C 0.30250(7) 0.57713(18) 0.12376(12) 0.0514(6) Uani 1 1 d . . . B -1
C41 C 0.23637(7) 0.78115(15) 0.29399(13) 0.0470(5) Uani 1 1 d . . . B -1
C42 C 0.30553(9) 0.67278(18) 0.53037(14) 0.0574(7) Uani 1 1 d . . . B -1
F2 F 0.31324(5) 0.19921(10) 0.40253(9) 0.0614(4) Uani 1 1 d . . . B -1
F1 F 0.34378(4) 0.25436(10) 0.50031(8) 0.0594(4) Uani 1 1 d . . . B -1
F3 F 0.28868(5) 0.19145(10) 0.46786(9) 0.0635(4) Uani 1 1 d . . . B -1
F4 F 0.16888(6) 0.33701(16) 0.38179(16) 0.0720(7) Uani 0.8 1 d . . P B 1
F5 F 0.15798(6) 0.4316(2) 0.31514(12) 0.0788(9) Uani 0.8 1 d . . P B 1
F6 F 0.18742(7) 0.4489(2) 0.42190(16) 0.0946(10) Uani 0.8 1 d . . P B 1
F4B F 0.1762(3) 0.3731(7) 0.4103(5) 0.067(3) Uiso 0.2 1 d . . P C 2
F5B F 0.1754(3) 0.4765(7) 0.3743(7) 0.079(3) Uiso 0.2 1 d . . P D 2
F6B F 0.1530(5) 0.3784(9) 0.3023(8) 0.102(4) Uiso 0.2 1 d . . P E 2
F12 F 0.46400(5) 0.54526(11) 0.55379(8) 0.0652(4) Uani 1 1 d . . . . .
F11 F 0.43560(5) 0.64919(10) 0.49739(9) 0.0650(4) Uani 1 1 d . . . . .
F10 F 0.48080(4) 0.59202(10) 0.48541(8) 0.0572(4) Uani 1 1 d . . . . .
F7 F 0.41551(12) 0.39767(16) 0.27684(17) 0.1298(12) Uani 1 1 d . . . . .
F8 F 0.38432(6) 0.31114(14) 0.29616(14) 0.0966(8) Uani 1 1 d . . . . .
F9 F 0.44529(6) 0.33369(15) 0.36655(14) 0.1061(9) Uani 1 1 d . . . . .
F18 F 0.30710(5) 0.65442(11) 0.13219(10) 0.0686(5) Uani 1 1 d . . . . .
F17 F 0.34018(5) 0.54970(12) 0.15569(8) 0.0640(4) Uani 1 1 d . . . . .
F16 F 0.28650(5) 0.56335(14) 0.05743(8) 0.0770(6) Uani 1 1 d . . . . .
F15 F 0.16674(16) 0.4044(4) 0.1084(3) 0.183(3) Uani 0.8 1 d . . P B 1
F14 F 0.16033(8) 0.4723(3) 0.02964(10) 0.1056(13) Uani 0.8 1 d . . P B 1
F13 F 0.14992(7) 0.5130(3) 0.10494(18) 0.1248(14) Uani 0.8 1 d . . P B 1
F15B F 0.1782(3) 0.4025(6) 0.0505(6) 0.076(3) Uiso 0.2 1 d . . P F 2
F14B F 0.1516(4) 0.5179(8) 0.0541(8) 0.096(4) Uiso 0.2 1 d . . P G 2
F13B F 0.1639(3) 0.4034(6) 0.1190(6) 0.0426(18) Uiso 0.2 1 d . . P H 2
F24 F 0.28096(8) 0.63380(14) 0.54478(10) 0.0865(6) Uani 1 1 d . . . . .
F23 F 0.30562(7) 0.74465(11) 0.55064(9) 0.0780(6) Uani 1 1 d . . . . .
F22 F 0.34265(6) 0.64536(15) 0.57121(9) 0.0887(7) Uani 1 1 d . . . . .
F19 F 0.22580(5) 0.83932(9) 0.32016(9) 0.0586(4) Uani 1 1 d . . . . .
F20 F 0.20192(5) 0.75506(10) 0.23954(9) 0.0621(4) Uani 1 1 d . . . . .
F21 F 0.25790(5) 0.81172(9) 0.26880(8) 0.0560(4) Uani 1 1 d . . . . .
Cl1 Cl 0.55859(8) 0.64098(13) 0.83160(13) 0.0678(5) Uani 0.35 1 d . . P I -1
Cl2 Cl 0.48109(17) 0.6478(3) 0.7030(3) 0.0892(14) Uani 0.35 1 d . . P I -1
C1L C 0.5086(5) 0.6475(13) 0.7933(10) 0.060(4) Uiso 0.35 1 d . . P I -1
H1A H 0.502062 0.695568 0.809035 0.071 Uiso 0.35 1 calc R U P I -1
H1B H 0.498894 0.603702 0.808821 0.071 Uiso 0.35 1 calc R U P I -1



#----------------------------------------------------------------------------#
#                   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
O201 C202 1.376(3) . ?
O201 C212 1.424(3) . ?
O101 C102 1.377(3) . ?
O101 C112 1.418(3) . ?
O302 C306 1.378(3) . ?
O302 C313 1.422(3) . ?
O202 C206 1.375(3) . ?
O202 C213 1.428(3) . ?
C209 C208 1.424(3) . ?
C209 C201 1.430(3) . ?
C209 C210 1.432(3) . ?
C110 C104 1.422(3) . ?
C110 C109 1.433(3) . ?
C110 C105 1.435(3) . ?
C202 C201 1.390(3) . ?
C202 C203 1.405(3) . ?
C210 C204 1.420(3) . ?
C210 C205 1.433(3) . ?
C102 C101 1.387(3) . ?
C102 C103 1.412(3) . ?
C104 C103 1.374(3) . ?
C104 H104 0.95 . ?
C201 C211 1.523(3) . ?
O102 C106 1.374(3) . ?
O102 C113 1.415(3) . ?
C204 C203 1.371(3) . ?
C204 H204 0.95 . ?
C109 C108 1.419(3) . ?
C109 C101 1.432(3) . ?
C208 C207 1.365(3) . ?
C208 H208 0.95 . ?
C211 C305 1.520(3) . ?
C211 H21A 0.99 . ?
C211 H21B 0.99 . ?
C206 C205 1.388(3) . ?
C206 C207 1.411(3) . ?
C108 C107 1.369(3) . ?
C108 H108 0.95 . ?
C111 C205 1.524(3) . ?
C111 C101 1.530(3) . ?
C111 H11A 0.99 . ?
C111 H11B 0.99 . ?
C103 H103 0.95 . ?
C203 H203 0.95 . ?
C310 C308 1.420(3) 2_656 ?
C310 C310 1.427(4) 2_656 ?
C310 C305 1.434(3) . ?
C112 H11C 0.98 . ?
C112 H11D 0.98 . ?
C112 H11E 0.98 . ?
C107 C106 1.411(3) . ?
C107 H107 0.95 . ?
C305 C306 1.383(3) . ?
C307 C308 1.369(3) . ?
C307 C306 1.414(3) . ?
C307 H307 0.95 . ?
C106 C105 1.387(3) . ?
C105 C511 1.526(3) . ?
C213 H21C 0.98 . ?
C213 H21D 0.98 . ?
C213 H21E 0.98 . ?
C207 H207 0.95 . ?
C511 H51A 0.99 . ?
C511 H51A 0.9901 2_656 ?
C308 H308 0.95 . ?
C313 H31A 0.98 . ?
C313 H31B 0.98 . ?
C313 H31C 0.98 . ?
C212 H21F 0.98 . ?
C212 H21G 0.98 . ?
C212 H21H 0.98 . ?
C113 H11F 0.98 . ?
C113 H11G 0.98 . ?
C113 H11H 0.98 . ?
N1 C7 1.45(2) . ?
N1 C2 1.49(2) . ?
N1 C6 1.537(17) . ?
N1 C8 1.542(14) . ?
C2 C3 1.502(8) . ?
C2 H2A 0.99 . ?
C2 H2B 0.99 . ?
C3 N4 1.45(2) . ?
C3 H3A 0.99 . ?
C3 H3B 0.99 . ?
N4 C9 1.49(2) . ?
N4 C10 1.524(15) . ?
N4 C5 1.543(15) . ?
C5 C6 1.505(7) . ?
C5 H5A 0.99 . ?
C5 H5B 0.99 . ?
C6 H6A 0.99 . ?
C6 H6B 0.99 . ?
C7 H7A 0.98 . ?
C7 H7B 0.98 . ?
C7 H7C 0.98 . ?
C8 H8A 0.98 . ?
C8 H8B 0.98 . ?
C8 H8C 0.98 . ?
C9 H9A 0.98 . ?
C9 H9B 0.98 . ?
C9 H9C 0.98 . ?
C10 H10A 0.98 . ?
C10 H10B 0.98 . ?
C10 H10C 0.98 . ?
B1 C29 1.634(3) . ?
B1 C17 1.637(3) . ?
B1 C11 1.651(3) . ?
B1 C23 1.653(3) . ?
C11 C12 1.400(3) . ?
C11 C16 1.410(3) . ?
C12 C13 1.399(3) . ?
C12 H2 0.95 . ?
C13 C14 1.384(3) . ?
C13 C35 1.490(3) . ?
C14 C15 1.383(3) . ?
C14 H4 0.95 . ?
C15 C16 1.391(3) . ?
C15 C36 1.498(3) . ?
C16 H6 0.95 . ?
C17 C22 1.398(3) . ?
C17 C18 1.410(3) . ?
C18 C19 1.394(3) . ?
C18 H8 0.95 . ?
C19 C20 1.386(3) . ?
C19 C37 1.495(4) . ?
C20 C21 1.381(3) . ?
C20 H10 0.95 . ?
C21 C22 1.402(3) . ?
C21 C38 1.497(3) . ?
C22 H12 0.95 . ?
C23 C24 1.400(3) . ?
C23 C28 1.403(3) . ?
C24 C25 1.393(3) . ?
C24 H14 0.95 . ?
C25 C26 1.380(3) . ?
C25 C39 1.484(3) . ?
C26 C27 1.387(3) . ?
C26 H16 0.95 . ?
C27 C28 1.389(3) . ?
C27 C40 1.496(3) . ?
C28 H18 0.95 . ?
C29 C30 1.404(3) . ?
C29 C34 1.406(3) . ?
C30 C31 1.395(3) . ?
C30 H20 0.95 . ?
C31 C32 1.382(3) . ?
C31 C41 1.499(3) . ?
C32 C33 1.391(3) . ?
C32 H22 0.95 . ?
C33 C34 1.393(3) . ?
C33 C42 1.498(4) . ?
C34 H24 0.95 . ?
C35 F3 1.337(3) . ?
C35 F2 1.344(3) . ?
C35 F1 1.355(3) . ?
C36 F5 1.298(3) . ?
C36 F6 1.326(4) . ?
C36 F4 1.357(4) . ?
C37 F7 1.297(4) . ?
C37 F8 1.318(4) . ?
C37 F9 1.327(3) . ?
C38 F11 1.333(3) . ?
C38 F10 1.340(3) . ?
C38 F12 1.344(3) . ?
C39 F15 1.223(6) . ?
C39 F14 1.270(4) . ?
C39 F13 1.388(5) . ?
C40 F16 1.334(3) . ?
C40 F17 1.335(3) . ?
C40 F18 1.350(3) . ?
C41 F19 1.337(3) . ?
C41 F21 1.339(3) . ?
C41 F20 1.350(3) . ?
C42 F23 1.327(3) . ?
C42 F22 1.332(3) . ?
C42 F24 1.335(4) . ?
Cl1 C1L 1.661(17) . ?
Cl2 C1L 1.773(15) . ?
C1L H1A 0.99 . ?
C1L H1B 0.99 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C202 O201 C212 119.1(2) . . ?
C102 O101 C112 119.14(19) . . ?
C306 O302 C313 117.50(19) . . ?
C206 O202 C213 117.57(19) . . ?
C208 C209 C201 120.7(2) . . ?
C208 C209 C210 117.4(2) . . ?
C201 C209 C210 121.86(19) . . ?
C104 C110 C109 117.06(19) . . ?
C104 C110 C105 121.7(2) . . ?
C109 C110 C105 121.05(19) . . ?
O201 C202 C201 117.0(2) . . ?
O201 C202 C203 122.1(2) . . ?
C201 C202 C203 120.9(2) . . ?
C204 C210 C209 117.0(2) . . ?
C204 C210 C205 121.4(2) . . ?
C209 C210 C205 121.51(18) . . ?
O101 C102 C101 117.1(2) . . ?
O101 C102 C103 122.08(19) . . ?
C101 C102 C103 120.9(2) . . ?
C103 C104 C110 121.1(2) . . ?
C103 C104 H104 119.5 . . ?
C110 C104 H104 119.5 . . ?
C202 C201 C209 117.8(2) . . ?
C202 C201 C211 120.8(2) . . ?
C209 C201 C211 121.22(19) . . ?
C106 O102 C113 118.53(19) . . ?
C203 C204 C210 121.1(2) . . ?
C203 C204 H204 119.5 . . ?
C210 C204 H204 119.5 . . ?
C108 C109 C101 120.9(2) . . ?
C108 C109 C110 117.28(19) . . ?
C101 C109 C110 121.65(19) . . ?
C207 C208 C209 121.0(2) . . ?
C207 C208 H208 119.5 . . ?
C209 C208 H208 119.5 . . ?
C305 C211 C201 114.99(19) . . ?
C305 C211 H21A 108.5 . . ?
C201 C211 H21A 108.5 . . ?
C305 C211 H21B 108.5 . . ?
C201 C211 H21B 108.5 . . ?
H21A C211 H21B 107.5 . . ?
O202 C206 C205 117.9(2) . . ?
O202 C206 C207 120.79(19) . . ?
C205 C206 C207 121.2(2) . . ?
C107 C108 C109 121.6(2) . . ?
C107 C108 H108 119.2 . . ?
C109 C108 H108 119.2 . . ?
C205 C111 C101 115.90(18) . . ?
C205 C111 H11A 108.3 . . ?
C101 C111 H11A 108.3 . . ?
C205 C111 H11B 108.3 . . ?
C101 C111 H11B 108.3 . . ?
H11A C111 H11B 107.4 . . ?
C102 C101 C109 117.9(2) . . ?
C102 C101 C111 120.72(19) . . ?
C109 C101 C111 121.21(18) . . ?
C206 C205 C210 117.7(2) . . ?
C206 C205 C111 120.6(2) . . ?
C210 C205 C111 121.66(18) . . ?
C104 C103 C102 121.1(2) . . ?
C104 C103 H103 119.5 . . ?
C102 C103 H103 119.5 . . ?
C204 C203 C202 121.3(2) . . ?
C204 C203 H203 119.4 . . ?
C202 C203 H203 119.4 . . ?
C308 C310 C310 117.8(3) 2_656 2_656 ?
C308 C310 C305 120.9(2) 2_656 . ?
C310 C310 C305 121.0(3) 2_656 . ?
O101 C112 H11C 109.5 . . ?
O101 C112 H11D 109.5 . . ?
H11C C112 H11D 109.5 . . ?
O101 C112 H11E 109.5 . . ?
H11C C112 H11E 109.5 . . ?
H11D C112 H11E 109.5 . . ?
C108 C107 C106 120.5(2) . . ?
C108 C107 H107 119.7 . . ?
C106 C107 H107 119.7 . . ?
C306 C305 C310 118.0(2) . . ?
C306 C305 C211 120.9(2) . . ?
C310 C305 C211 120.9(2) . . ?
C308 C307 C306 120.8(2) . . ?
C308 C307 H307 119.6 . . ?
C306 C307 H307 119.6 . . ?
O102 C106 C105 117.3(2) . . ?
O102 C106 C107 121.51(19) . . ?
C105 C106 C107 121.2(2) . . ?
C106 C105 C110 118.1(2) . . ?
C106 C105 C511 120.05(18) . . ?
C110 C105 C511 121.75(17) . . ?
O302 C306 C305 117.8(2) . . ?
O302 C306 C307 121.2(2) . . ?
C305 C306 C307 121.0(2) . . ?
O202 C213 H21C 109.5 . . ?
O202 C213 H21D 109.5 . . ?
H21C C213 H21D 109.5 . . ?
O202 C213 H21E 109.5 . . ?
H21C C213 H21E 109.5 . . ?
H21D C213 H21E 109.5 . . ?
C208 C207 C206 121.1(2) . . ?
C208 C207 H207 119.5 . . ?
C206 C207 H207 119.5 . . ?
C105 C511 C105 115.1(3) 2_656 . ?
C105 C511 H51A 108.8 2_656 . ?
C105 C511 H51A 108.2 . . ?
C105 C511 H51A 108.16(10) 2_656 2_656 ?
C105 C511 H51A 108.80(10) . 2_656 ?
H51A C511 H51A 107.6 . 2_656 ?
C307 C308 C310 120.9(2) . 2_656 ?
C307 C308 H308 119.6 . . ?
C310 C308 H308 119.6 2_656 . ?
O302 C313 H31A 109.5 . . ?
O302 C313 H31B 109.5 . . ?
H31A C313 H31B 109.5 . . ?
O302 C313 H31C 109.5 . . ?
H31A C313 H31C 109.5 . . ?
H31B C313 H31C 109.5 . . ?
O201 C212 H21F 109.5 . . ?
O201 C212 H21G 109.5 . . ?
H21F C212 H21G 109.5 . . ?
O201 C212 H21H 109.5 . . ?
H21F C212 H21H 109.5 . . ?
H21G C212 H21H 109.5 . . ?
O102 C113 H11F 109.5 . . ?
O102 C113 H11G 109.5 . . ?
H11F C113 H11G 109.5 . . ?
O102 C113 H11H 109.5 . . ?
H11F C113 H11H 109.5 . . ?
H11G C113 H11H 109.5 . . ?
C7 N1 C2 113.5(14) . . ?
C7 N1 C6 109.8(12) . . ?
C2 N1 C6 106.7(9) . . ?
C7 N1 C8 108.8(9) . . ?
C2 N1 C8 110.9(12) . . ?
C6 N1 C8 106.8(13) . . ?
N1 C2 C3 115.1(9) . . ?
N1 C2 H2A 108.5 . . ?
C3 C2 H2A 108.5 . . ?
N1 C2 H2B 108.5 . . ?
C3 C2 H2B 108.5 . . ?
H2A C2 H2B 107.5 . . ?
N4 C3 C2 112.0(6) . . ?
N4 C3 H3A 109.2 . . ?
C2 C3 H3A 109.2 . . ?
N4 C3 H3B 109.2 . . ?
C2 C3 H3B 109.2 . . ?
H3A C3 H3B 107.9 . . ?
C3 N4 C9 114.8(13) . . ?
C3 N4 C10 109.4(9) . . ?
C9 N4 C10 107.1(12) . . ?
C3 N4 C5 108.7(12) . . ?
C9 N4 C5 110.0(10) . . ?
C10 N4 C5 106.5(12) . . ?
C6 C5 N4 111.4(8) . . ?
C6 C5 H5A 109.3 . . ?
N4 C5 H5A 109.4 . . ?
C6 C5 H5B 109.4 . . ?
N4 C5 H5B 109.4 . . ?
H5A C5 H5B 108 . . ?
C5 C6 N1 115.1(9) . . ?
C5 C6 H6A 108.5 . . ?
N1 C6 H6A 108.5 . . ?
C5 C6 H6B 108.5 . . ?
N1 C6 H6B 108.5 . . ?
H6A C6 H6B 107.5 . . ?
N1 C7 H7A 109.5 . . ?
N1 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
N1 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
N1 C8 H8A 109.5 . . ?
N1 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
N1 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N4 C9 H9A 109.5 . . ?
N4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
N4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
N4 C10 H10A 109.5 . . ?
N4 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
N4 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C29 B1 C17 111.88(18) . . ?
C29 B1 C11 106.30(17) . . ?
C17 B1 C11 111.00(18) . . ?
C29 B1 C23 108.72(17) . . ?
C17 B1 C23 107.16(17) . . ?
C11 B1 C23 111.83(17) . . ?
C12 C11 C16 115.3(2) . . ?
C12 C11 B1 124.21(18) . . ?
C16 C11 B1 120.46(19) . . ?
C13 C12 C11 122.4(2) . . ?
C13 C12 H2 118.8 . . ?
C11 C12 H2 118.8 . . ?
C14 C13 C12 120.9(2) . . ?
C14 C13 C35 119.9(2) . . ?
C12 C13 C35 119.2(2) . . ?
C15 C14 C13 118.0(2) . . ?
C15 C14 H4 121 . . ?
C13 C14 H4 121 . . ?
C14 C15 C16 121.2(2) . . ?
C14 C15 C36 119.3(2) . . ?
C16 C15 C36 119.5(2) . . ?
C15 C16 C11 122.2(2) . . ?
C15 C16 H6 118.9 . . ?
C11 C16 H6 118.9 . . ?
C22 C17 C18 115.92(19) . . ?
C22 C17 B1 124.7(2) . . ?
C18 C17 B1 119.28(19) . . ?
C19 C18 C17 122.1(2) . . ?
C19 C18 H8 118.9 . . ?
C17 C18 H8 118.9 . . ?
C20 C19 C18 120.7(2) . . ?
C20 C19 C37 119.0(2) . . ?
C18 C19 C37 120.2(2) . . ?
C21 C20 C19 118.5(2) . . ?
C21 C20 H10 120.8 . . ?
C19 C20 H10 120.8 . . ?
C20 C21 C22 121.0(2) . . ?
C20 C21 C38 119.1(2) . . ?
C22 C21 C38 119.9(2) . . ?
C17 C22 C21 121.9(2) . . ?
C17 C22 H12 119.1 . . ?
C21 C22 H12 119.1 . . ?
C24 C23 C28 115.3(2) . . ?
C24 C23 B1 124.31(19) . . ?
C28 C23 B1 120.37(18) . . ?
C25 C24 C23 121.8(2) . . ?
C25 C24 H14 119.1 . . ?
C23 C24 H14 119.1 . . ?
C26 C25 C24 121.8(2) . . ?
C26 C25 C39 119.1(2) . . ?
C24 C25 C39 119.1(2) . . ?
C25 C26 C27 117.4(2) . . ?
C25 C26 H16 121.3 . . ?
C27 C26 H16 121.3 . . ?
C26 C27 C28 120.8(2) . . ?
C26 C27 C40 120.5(2) . . ?
C28 C27 C40 118.7(2) . . ?
C27 C28 C23 122.8(2) . . ?
C27 C28 H18 118.6 . . ?
C23 C28 H18 118.6 . . ?
C30 C29 C34 115.3(2) . . ?
C30 C29 B1 123.42(19) . . ?
C34 C29 B1 121.22(19) . . ?
C31 C30 C29 122.1(2) . . ?
C31 C30 H20 119 . . ?
C29 C30 H20 119 . . ?
C32 C31 C30 121.5(2) . . ?
C32 C31 C41 120.7(2) . . ?
C30 C31 C41 117.7(2) . . ?
C31 C32 C33 117.6(2) . . ?
C31 C32 H22 121.2 . . ?
C33 C32 H22 121.2 . . ?
C32 C33 C34 120.9(2) . . ?
C32 C33 C42 120.0(2) . . ?
C34 C33 C42 119.0(2) . . ?
C33 C34 C29 122.5(2) . . ?
C33 C34 H24 118.7 . . ?
C29 C34 H24 118.7 . . ?
F3 C35 F2 106.3(2) . . ?
F3 C35 F1 106.2(2) . . ?
F2 C35 F1 105.2(2) . . ?
F3 C35 C13 113.5(2) . . ?
F2 C35 C13 112.8(2) . . ?
F1 C35 C13 112.1(2) . . ?
F5 C36 F6 107.8(3) . . ?
F5 C36 F4 106.4(3) . . ?
F6 C36 F4 103.3(3) . . ?
F5 C36 C15 113.5(2) . . ?
F6 C36 C15 112.6(2) . . ?
F4 C36 C15 112.4(2) . . ?
F7 C37 F8 107.2(3) . . ?
F7 C37 F9 105.1(3) . . ?
F8 C37 F9 104.8(3) . . ?
F7 C37 C19 112.7(3) . . ?
F8 C37 C19 113.8(2) . . ?
F9 C37 C19 112.6(3) . . ?
F11 C38 F10 106.4(2) . . ?
F11 C38 F12 107.3(2) . . ?
F10 C38 F12 105.47(19) . . ?
F11 C38 C21 113.07(19) . . ?
F10 C38 C21 112.6(2) . . ?
F12 C38 C21 111.5(2) . . ?
F15 C39 F14 111.2(4) . . ?
F15 C39 F13 98.2(5) . . ?
F14 C39 F13 103.0(3) . . ?
F15 C39 C25 115.9(3) . . ?
F14 C39 C25 117.1(3) . . ?
F13 C39 C25 108.9(3) . . ?
F16 C40 F17 107.3(2) . . ?
F16 C40 F18 106.8(2) . . ?
F17 C40 F18 104.3(2) . . ?
F16 C40 C27 113.5(2) . . ?
F17 C40 C27 112.5(2) . . ?
F18 C40 C27 111.8(2) . . ?
F19 C41 F21 107.1(2) . . ?
F19 C41 F20 106.5(2) . . ?
F21 C41 F20 105.6(2) . . ?
F19 C41 C31 113.1(2) . . ?
F21 C41 C31 111.86(19) . . ?
F20 C41 C31 112.2(2) . . ?
F23 C42 F22 106.2(3) . . ?
F23 C42 F24 105.2(2) . . ?
F22 C42 F24 106.9(3) . . ?
F23 C42 C33 113.4(2) . . ?
F22 C42 C33 112.8(2) . . ?
F24 C42 C33 111.8(2) . . ?
Cl1 C1L Cl2 117.1(10) . . ?
Cl1 C1L H1A 108 . . ?
Cl2 C1L H1A 108 . . ?
Cl1 C1L H1B 108 . . ?
Cl2 C1L H1B 108 . . ?
H1A C1L H1B 107.3 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C212 O201 C202 C201 -169.4(2) . . . . ?
C212 O201 C202 C203 12.8(3) . . . . ?
C208 C209 C210 C204 -176.67(19) . . . . ?
C201 C209 C210 C204 0.7(3) . . . . ?
C208 C209 C210 C205 -0.8(3) . . . . ?
C201 C209 C210 C205 176.58(19) . . . . ?
C112 O101 C102 C101 174.9(2) . . . . ?
C112 O101 C102 C103 -4.5(3) . . . . ?
C109 C110 C104 C103 1.8(3) . . . . ?
C105 C110 C104 C103 -173.6(2) . . . . ?
O201 C202 C201 C209 -173.55(18) . . . . ?
C203 C202 C201 C209 4.3(3) . . . . ?
O201 C202 C201 C211 1.9(3) . . . . ?
C203 C202 C201 C211 179.7(2) . . . . ?
C208 C209 C201 C202 173.66(19) . . . . ?
C210 C209 C201 C202 -3.6(3) . . . . ?
C208 C209 C201 C211 -1.8(3) . . . . ?
C210 C209 C201 C211 -179.06(19) . . . . ?
C209 C210 C204 C203 1.7(3) . . . . ?
C205 C210 C204 C203 -174.2(2) . . . . ?
C104 C110 C109 C108 -172.0(2) . . . . ?
C105 C110 C109 C108 3.5(3) . . . . ?
C104 C110 C109 C101 3.4(3) . . . . ?
C105 C110 C109 C101 178.9(2) . . . . ?
C201 C209 C208 C207 -175.2(2) . . . . ?
C210 C209 C208 C207 2.3(3) . . . . ?
C202 C201 C211 C305 113.6(2) . . . . ?
C209 C201 C211 C305 -71.1(3) . . . . ?
C213 O202 C206 C205 -155.6(2) . . . . ?
C213 O202 C206 C207 28.5(3) . . . . ?
C101 C109 C108 C107 -174.4(2) . . . . ?
C110 C109 C108 C107 1.0(3) . . . . ?
O101 C102 C101 C109 -172.6(2) . . . . ?
C103 C102 C101 C109 6.8(3) . . . . ?
O101 C102 C101 C111 2.0(3) . . . . ?
C103 C102 C101 C111 -178.6(2) . . . . ?
C108 C109 C101 C102 167.5(2) . . . . ?
C110 C109 C101 C102 -7.6(3) . . . . ?
C108 C109 C101 C111 -7.1(3) . . . . ?
C110 C109 C101 C111 177.7(2) . . . . ?
C205 C111 C101 C102 110.7(2) . . . . ?
C205 C111 C101 C109 -74.8(3) . . . . ?
O202 C206 C205 C210 -171.25(18) . . . . ?
C207 C206 C205 C210 4.7(3) . . . . ?
O202 C206 C205 C111 4.8(3) . . . . ?
C207 C206 C205 C111 -179.31(19) . . . . ?
C204 C210 C205 C206 173.09(19) . . . . ?
C209 C210 C205 C206 -2.6(3) . . . . ?
C204 C210 C205 C111 -2.9(3) . . . . ?
C209 C210 C205 C111 -178.57(18) . . . . ?
C101 C111 C205 C206 107.3(2) . . . . ?
C101 C111 C205 C210 -76.8(3) . . . . ?
C110 C104 C103 C102 -2.7(3) . . . . ?
O101 C102 C103 C104 177.6(2) . . . . ?
C101 C102 C103 C104 -1.8(4) . . . . ?
C210 C204 C203 C202 -1.1(3) . . . . ?
O201 C202 C203 C204 175.7(2) . . . . ?
C201 C202 C203 C204 -2.0(3) . . . . ?
C109 C108 C107 C106 -2.4(4) . . . . ?
C308 C310 C305 C306 167.2(2) 2_656 . . . ?
C310 C310 C305 C306 -6.8(3) 2_656 . . . ?
C308 C310 C305 C211 -7.8(3) 2_656 . . . ?
C310 C310 C305 C211 178.26(15) 2_656 . . . ?
C201 C211 C305 C306 114.6(2) . . . . ?
C201 C211 C305 C310 -70.5(3) . . . . ?
C113 O102 C106 C105 166.3(2) . . . . ?
C113 O102 C106 C107 -12.6(3) . . . . ?
C108 C107 C106 O102 178.1(2) . . . . ?
C108 C107 C106 C105 -0.8(4) . . . . ?
O102 C106 C105 C110 -173.81(19) . . . . ?
C107 C106 C105 C110 5.1(3) . . . . ?
O102 C106 C105 C511 2.0(3) . . . . ?
C107 C106 C105 C511 -179.1(2) . . . . ?
C104 C110 C105 C106 168.7(2) . . . . ?
C109 C110 C105 C106 -6.5(3) . . . . ?
C104 C110 C105 C511 -6.9(3) . . . . ?
C109 C110 C105 C511 177.8(2) . . . . ?
C313 O302 C306 C305 155.2(2) . . . . ?
C313 O302 C306 C307 -25.5(4) . . . . ?
C310 C305 C306 O302 -173.0(2) . . . . ?
C211 C305 C306 O302 2.0(4) . . . . ?
C310 C305 C306 C307 7.8(4) . . . . ?
C211 C305 C306 C307 -177.3(2) . . . . ?
C308 C307 C306 O302 177.6(2) . . . . ?
C308 C307 C306 C305 -3.2(4) . . . . ?
C209 C208 C207 C206 -0.3(3) . . . . ?
O202 C206 C207 C208 172.44(19) . . . . ?
C205 C206 C207 C208 -3.3(3) . . . . ?
C106 C105 C511 C105 112.9(2) . . . 2_656 ?
C110 C105 C511 C105 -71.48(18) . . . 2_656 ?
C306 C307 C308 C310 -2.7(4) . . . 2_656 ?
C7 N1 C2 C3 173.3(7) . . . . ?
C6 N1 C2 C3 52.2(12) . . . . ?
C8 N1 C2 C3 -63.8(12) . . . . ?
N1 C2 C3 N4 -60.1(13) . . . . ?
C2 C3 N4 C9 -66.3(9) . . . . ?
C2 C3 N4 C10 173.3(8) . . . . ?
C2 C3 N4 C5 57.4(12) . . . . ?
C3 N4 C5 C6 -54.8(12) . . . . ?
C9 N4 C5 C6 71.7(13) . . . . ?
C10 N4 C5 C6 -172.6(9) . . . . ?
N4 C5 C6 N1 53.1(11) . . . . ?
C7 N1 C6 C5 -173.3(8) . . . . ?
C2 N1 C6 C5 -49.9(12) . . . . ?
C8 N1 C6 C5 68.8(13) . . . . ?
C29 B1 C11 C12 -135.5(2) . . . . ?
C17 B1 C11 C12 -13.6(3) . . . . ?
C23 B1 C11 C12 106.0(2) . . . . ?
C29 B1 C11 C16 42.3(3) . . . . ?
C17 B1 C11 C16 164.18(19) . . . . ?
C23 B1 C11 C16 -76.2(3) . . . . ?
C16 C11 C12 C13 0.4(3) . . . . ?
B1 C11 C12 C13 178.4(2) . . . . ?
C11 C12 C13 C14 0.4(3) . . . . ?
C11 C12 C13 C35 179.7(2) . . . . ?
C12 C13 C14 C15 -0.6(3) . . . . ?
C35 C13 C14 C15 -179.9(2) . . . . ?
C13 C14 C15 C16 0.0(4) . . . . ?
C13 C14 C15 C36 -178.4(2) . . . . ?
C14 C15 C16 C11 0.9(4) . . . . ?
C36 C15 C16 C11 179.3(2) . . . . ?
C12 C11 C16 C15 -1.0(3) . . . . ?
B1 C11 C16 C15 -179.1(2) . . . . ?
C29 B1 C17 C22 8.1(3) . . . . ?
C11 B1 C17 C22 -110.5(2) . . . . ?
C23 B1 C17 C22 127.1(2) . . . . ?
C29 B1 C17 C18 -167.47(19) . . . . ?
C11 B1 C17 C18 74.0(2) . . . . ?
C23 B1 C17 C18 -48.4(3) . . . . ?
C22 C17 C18 C19 -0.7(3) . . . . ?
B1 C17 C18 C19 175.2(2) . . . . ?
C17 C18 C19 C20 0.6(4) . . . . ?
C17 C18 C19 C37 -175.7(2) . . . . ?
C18 C19 C20 C21 0.4(4) . . . . ?
C37 C19 C20 C21 176.7(2) . . . . ?
C19 C20 C21 C22 -1.3(4) . . . . ?
C19 C20 C21 C38 176.4(2) . . . . ?
C18 C17 C22 C21 -0.2(3) . . . . ?
B1 C17 C22 C21 -175.9(2) . . . . ?
C20 C21 C22 C17 1.2(3) . . . . ?
C38 C21 C22 C17 -176.5(2) . . . . ?
C29 B1 C23 C24 -87.5(3) . . . . ?
C17 B1 C23 C24 151.4(2) . . . . ?
C11 B1 C23 C24 29.6(3) . . . . ?
C29 B1 C23 C28 90.1(2) . . . . ?
C17 B1 C23 C28 -31.0(3) . . . . ?
C11 B1 C23 C28 -152.9(2) . . . . ?
C28 C23 C24 C25 1.4(3) . . . . ?
B1 C23 C24 C25 179.0(2) . . . . ?
C23 C24 C25 C26 -0.9(4) . . . . ?
C23 C24 C25 C39 178.9(2) . . . . ?
C24 C25 C26 C27 0.2(4) . . . . ?
C39 C25 C26 C27 -179.6(2) . . . . ?
C25 C26 C27 C28 -0.1(4) . . . . ?
C25 C26 C27 C40 -179.6(2) . . . . ?
C26 C27 C28 C23 0.6(4) . . . . ?
C40 C27 C28 C23 -179.8(2) . . . . ?
C24 C23 C28 C27 -1.3(3) . . . . ?
B1 C23 C28 C27 -179.0(2) . . . . ?
C17 B1 C29 C30 113.6(2) . . . . ?
C11 B1 C29 C30 -125.1(2) . . . . ?
C23 B1 C29 C30 -4.6(3) . . . . ?
C17 B1 C29 C34 -68.5(3) . . . . ?
C11 B1 C29 C34 52.8(2) . . . . ?
C23 B1 C29 C34 173.31(19) . . . . ?
C34 C29 C30 C31 -0.1(3) . . . . ?
B1 C29 C30 C31 177.9(2) . . . . ?
C29 C30 C31 C32 1.0(3) . . . . ?
C29 C30 C31 C41 -179.6(2) . . . . ?
C30 C31 C32 C33 -0.8(3) . . . . ?
C41 C31 C32 C33 179.9(2) . . . . ?
C31 C32 C33 C34 -0.4(4) . . . . ?
C31 C32 C33 C42 -178.2(2) . . . . ?
C32 C33 C34 C29 1.3(4) . . . . ?
C42 C33 C34 C29 179.1(2) . . . . ?
C30 C29 C34 C33 -1.0(3) . . . . ?
B1 C29 C34 C33 -179.1(2) . . . . ?
C14 C13 C35 F3 -3.1(3) . . . . ?
C12 C13 C35 F3 177.6(2) . . . . ?
C14 C13 C35 F2 117.9(2) . . . . ?
C12 C13 C35 F2 -61.4(3) . . . . ?
C14 C13 C35 F1 -123.5(2) . . . . ?
C12 C13 C35 F1 57.2(3) . . . . ?
C14 C15 C36 F5 -136.8(3) . . . . ?
C16 C15 C36 F5 44.8(4) . . . . ?
C14 C15 C36 F6 100.4(3) . . . . ?
C16 C15 C36 F6 -78.1(3) . . . . ?
C14 C15 C36 F4 -15.9(4) . . . . ?
C16 C15 C36 F4 165.7(3) . . . . ?
C20 C19 C37 F7 -78.6(4) . . . . ?
C18 C19 C37 F7 97.8(3) . . . . ?
C20 C19 C37 F8 159.1(3) . . . . ?
C18 C19 C37 F8 -24.6(4) . . . . ?
C20 C19 C37 F9 40.0(4) . . . . ?
C18 C19 C37 F9 -143.6(3) . . . . ?
C20 C21 C38 F11 153.8(2) . . . . ?
C22 C21 C38 F11 -28.5(3) . . . . ?
C20 C21 C38 F10 33.1(3) . . . . ?
C22 C21 C38 F10 -149.2(2) . . . . ?
C20 C21 C38 F12 -85.2(3) . . . . ?
C22 C21 C38 F12 92.5(3) . . . . ?
C26 C25 C39 F15 133.9(5) . . . . ?
C24 C25 C39 F15 -45.9(6) . . . . ?
C26 C25 C39 F14 -0.5(5) . . . . ?
C24 C25 C39 F14 179.7(3) . . . . ?
C26 C25 C39 F13 -116.7(3) . . . . ?
C24 C25 C39 F13 63.5(4) . . . . ?
C26 C27 C40 F16 -14.8(4) . . . . ?
C28 C27 C40 F16 165.7(2) . . . . ?
C26 C27 C40 F17 -136.9(2) . . . . ?
C28 C27 C40 F17 43.6(3) . . . . ?
C26 C27 C40 F18 106.1(3) . . . . ?
C28 C27 C40 F18 -73.4(3) . . . . ?
C32 C31 C41 F19 -7.8(3) . . . . ?
C30 C31 C41 F19 172.8(2) . . . . ?
C32 C31 C41 F21 113.2(3) . . . . ?
C30 C31 C41 F21 -66.1(3) . . . . ?
C32 C31 C41 F20 -128.3(2) . . . . ?
C30 C31 C41 F20 52.4(3) . . . . ?
C32 C33 C42 F23 -17.7(4) . . . . ?
C34 C33 C42 F23 164.4(2) . . . . ?
C32 C33 C42 F22 -138.5(3) . . . . ?
C34 C33 C42 F22 43.6(4) . . . . ?
C32 C33 C42 F24 101.0(3) . . . . ?
C34 C33 C42 F24 -76.8(3) . . . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane/dichloromethane'
####################################################################### 
# 
# 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_platon_sq_CCDC2
_database_code_depnum_ccdc_archive 'CCDC 2050618'
loop_
_audit_author_name
_audit_author_address
'Silvano Geremia'
;University of Trieste
Italy
;
_audit_update_record             
;
2020-12-16 deposited with the CCDC.	2021-06-03 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_platon_sq           
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Weak anisotropic diffraction data of a small crystal with severe solvent disorder collected using synchrotron radiation at 100 K
;
_vrf_PLAT029_platon_sq           
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.710 Why?
RESPONSE: Weak anisotropic diffraction data of a small crystal with severe solvent disorder collected using synchrotron radiation at 100 K
;
_vrf_PLAT084_platon_sq           
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.46 Report
RESPONSE: Weak anisotropic diffraction data of a small crystal with severe solvent disorder collected using synchrotron radiation at 100 K
;
# Added during the CSD deposition process: Wednesday 16 December 2020 11:01 AM
# end Validation Reply Form


_audit_creation_date             2020-12-15T15:13:41-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_moiety         
'C78 H72 O12, C8 H20 N, C32 H12 B F24, 3.575(C H2 Cl2)'
_chemical_formula_sum            'C121.57 H111.15 B Cl7.15 F24 N O12'
_chemical_formula_weight         2498.44

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

_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'C m c a'
_symmetry_space_group_name_Hall  '-C 2bc 2'
_symmetry_Int_Tables_number      64
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y+1/2, z+1/2'
'-x, y+1/2, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1, z+1/2'
'-x+1/2, y+1, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y-1/2, -z-1/2'
'x, -y-1/2, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y, -z-1/2'
'x+1/2, -y, z-1/2'
'-x+1/2, y+1/2, z'

_cell_length_a                   34.824(14)
_cell_length_b                   30.10(3)
_cell_length_c                   26.489(7)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     27770(30)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    27088
_cell_measurement_theta_min      0.891
_cell_measurement_theta_max      21.578

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

_exptl_crystal_description       prism
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_F_000             10289

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

_exptl_absorpt_coefficient_mu    0.225
_exptl_absorpt_correction_type   none
_shelx_estimated_absorpt_T_min   0.978
_shelx_estimated_absorpt_T_max   0.996

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_probe          x-ray
_diffrn_measurement_device       'Area Detector'
_diffrn_measurement_device_type  'Dectris Pilatus 2M'
_diffrn_measurement_method       'Rotating Crystal'
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_av_unetI/netI     0.0346
_diffrn_reflns_number            79718
_diffrn_reflns_theta_min         1.161
_diffrn_reflns_theta_max         21.578
_diffrn_reflns_theta_full        21.578
_diffrn_measured_fraction_theta_full 0.71
_diffrn_measured_fraction_theta_max 0.71
_diffrn_reflns_Laue_measured_fraction_full 0.71
_diffrn_reflns_Laue_measured_fraction_max 0.71
_diffrn_reflns_point_group_measured_fraction_full 0.71
_diffrn_reflns_point_group_measured_fraction_max 0.71
_reflns_Friedel_coverage         0
_reflns_number_total             6110
_reflns_number_gt                4689
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'

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

_atom_sites_solution_hydrogens   mixed

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

_shelx_SHELXL_version_number     2018/3
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²+56.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.0030(4)
_refine_ls_number_reflns         6110
_refine_ls_number_parameters     644
_refine_ls_number_restraints     804
_refine_ls_R_factor_all          0.1959
_refine_ls_R_factor_gt           0.176
_refine_ls_wR_factor_ref         0.4581
_refine_ls_wR_factor_gt          0.4399
_refine_ls_goodness_of_fit_ref   1.607
_refine_ls_restrained_S_all      1.545
_refine_ls_shift/su_max          0.04
_refine_ls_shift/su_mean         0.006
_refine_diff_density_max         0.608
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.132
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 -0.003 -0.017 4147 601 .
2 0.5 -0.003 0.497 4147 601 .

_platon_squeeze_void_probe_radius 1.2

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


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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0059 0.0032 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0105 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0015 0.0007 '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'
F F 0.017 0.01 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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
C105 C 0.2078(6) 0.4121(3) 0.7076(4) 0.082(4) Uani 1 1 d . U . . .
C106 C 0.1789(6) 0.4132(3) 0.7437(4) 0.103(5) Uani 1 1 d . U . . .
C107 C 0.1878(6) 0.4138(3) 0.7965(4) 0.102(5) Uani 1 1 d . U . . .
H107 H 0.168025 0.415255 0.821112 0.122 Uiso 1 1 calc R U . . .
C108 C 0.2250(6) 0.4122(3) 0.8105(4) 0.097(5) Uani 1 1 d . U . . .
H108 H 0.230929 0.412217 0.845504 0.116 Uiso 1 1 calc R U . . .
C110 C 0.2455(6) 0.4106(2) 0.7234(4) 0.082(4) Uani 1 1 d . U . . .
C113 C 0.1122(5) 0.4267(6) 0.7635(6) 0.175(7) Uani 1 1 d . U . . .
H11A H 0.087879 0.431265 0.745714 0.263 Uiso 1 1 calc R U . . .
H11B H 0.118649 0.453416 0.78286 0.263 Uiso 1 1 calc R U . . .
H11C H 0.109835 0.401338 0.786458 0.263 Uiso 1 1 calc R U . . .
C201 C 0.2071(3) 0.3788(2) 0.6156(3) 0.082(3) Uani 1 1 d . U . . .
C202 C 0.2316(4) 0.3871(2) 0.5763(3) 0.092(4) Uani 1 1 d . U . . .
C203 C 0.2395(3) 0.3540(2) 0.5403(3) 0.081(4) Uani 1 1 d . U . . .
H203 H 0.254243 0.361191 0.511326 0.097 Uiso 1 1 calc R U . . .
C204 C 0.2266(3) 0.3128(2) 0.5462(3) 0.068(3) Uani 1 1 d . U . . .
H204 H 0.234348 0.290576 0.522904 0.082 Uiso 1 1 calc R U . . .
C205 C 0.1858(3) 0.2570(2) 0.5916(3) 0.069(3) Uani 1 1 d . U . . .
C206 C 0.1596(3) 0.2494(3) 0.6302(3) 0.080(3) Uani 1 1 d . U . . .
C207 C 0.1492(4) 0.2830(3) 0.6636(4) 0.100(4) Uani 1 1 d . U . . .
H207 H 0.131014 0.277361 0.689522 0.12 Uiso 1 1 calc R U . . .
C208 C 0.1651(4) 0.3239(3) 0.6588(3) 0.097(4) Uani 1 1 d . U . . .
H208 H 0.157581 0.346386 0.681895 0.116 Uiso 1 1 calc R U . . .
C209 C 0.1922(3) 0.3348(2) 0.6215(3) 0.078(3) Uani 1 1 d . U . . .
C210 C 0.2019(3) 0.3013(2) 0.5859(3) 0.061(3) Uani 1 1 d . U . . .
C211 C 0.1951(4) 0.4156(3) 0.6519(3) 0.101(4) Uani 1 1 d . U . . .
H21A H 0.166758 0.417438 0.651314 0.121 Uiso 1 1 calc R U . . .
H21B H 0.205079 0.444004 0.638458 0.121 Uiso 1 1 calc R U . . .
C212 C 0.2681(4) 0.4396(3) 0.5294(3) 0.100(4) Uani 1 1 d . U . . .
H21C H 0.292826 0.424409 0.532832 0.15 Uiso 1 1 calc R U . . .
H21D H 0.272276 0.471705 0.527265 0.15 Uiso 1 1 calc R U . . .
H21E H 0.255189 0.429282 0.498612 0.15 Uiso 1 1 calc R U . . .
C213 C 0.1138(4) 0.1989(4) 0.6650(6) 0.143(6) Uani 1 1 d . U . . .
H21F H 0.121371 0.205721 0.699779 0.215 Uiso 1 1 calc R U . . .
H21G H 0.106456 0.167585 0.662535 0.215 Uiso 1 1 calc R U . . .
H21H H 0.091957 0.217636 0.65538 0.215 Uiso 1 1 calc R U . . .
C301 C 0.2195(4) 0.1834(3) 0.5766(3) 0.047(3) Uani 1 1 d . U . . .
C302 C 0.2582(3) 0.1911(2) 0.5842(2) 0.038(3) Uani 1 1 d . U . . .
C303 C 0.2834(3) 0.1578(3) 0.6017(3) 0.066(3) Uani 1 1 d . U . . .
H303 H 0.309483 0.165185 0.607716 0.079 Uiso 1 1 calc R U . . .
C304 C 0.2715(4) 0.1161(3) 0.6100(3) 0.063(3) Uani 1 1 d . U . . .
H304 H 0.289443 0.094207 0.620491 0.076 Uiso 1 1 calc R U . . .
C305 C 0.2190(5) 0.0602(3) 0.6101(3) 0.086(4) Uani 1 1 d . U . . .
C306 C 0.1813(5) 0.0501(3) 0.5978(4) 0.079(4) Uani 1 1 d . U . . .
C307 C 0.1576(4) 0.0824(4) 0.5806(3) 0.088(4) Uani 1 1 d . U . . .
H307 H 0.131873 0.07475 0.572164 0.105 Uiso 1 1 calc R U . . .
C308 C 0.1694(4) 0.1270(3) 0.5745(3) 0.072(3) Uani 1 1 d . U . . .
H308 H 0.151652 0.149025 0.563647 0.087 Uiso 1 1 calc R U . . .
C309 C 0.2073(3) 0.1383(2) 0.5846(3) 0.052(3) Uani 1 1 d . U . . .
C310 C 0.2333(4) 0.1047(2) 0.6035(2) 0.050(3) Uani 1 1 d . U . . .
C311 C 0.1961(3) 0.2196(2) 0.5552(3) 0.062(3) Uani 1 1 d . U . . .
H31A H 0.17198 0.206684 0.541902 0.075 Uiso 1 1 calc R U . . .
H31B H 0.210184 0.232535 0.526262 0.075 Uiso 1 1 calc R U . . .
C312 C 0.3116(4) 0.2418(3) 0.5772(3) 0.082(4) Uani 1 1 d . U . . .
H31C H 0.320741 0.236394 0.611662 0.124 Uiso 1 1 calc R U . . .
H31D H 0.316806 0.272788 0.56793 0.124 Uiso 1 1 calc R U . . .
H31E H 0.325061 0.221996 0.553783 0.124 Uiso 1 1 calc R U . . .
C313 C 0.1317(6) -0.0057(4) 0.5882(7) 0.204(9) Uani 1 1 d . U . . .
H31F H 0.11257 0.011082 0.607512 0.306 Uiso 1 1 calc R U . . .
H31G H 0.127815 -0.037547 0.593583 0.306 Uiso 1 1 calc R U . . .
H31H H 0.128882 0.00114 0.552172 0.306 Uiso 1 1 calc R U . . .
C401 C 0.2632(4) 0.0304(2) 0.6813(3) 0.060(3) Uani 1 1 d . U . . .
C402 C 0.3030(5) 0.0294(2) 0.6848(3) 0.069(3) Uani 1 1 d . U . . .
C403 C 0.3209(4) 0.0301(3) 0.7336(4) 0.086(4) Uani 1 1 d . U . . .
H403 H 0.348118 0.03014 0.736258 0.103 Uiso 1 1 calc R U . . .
C404 C 0.2993(5) 0.0306(3) 0.7752(4) 0.067(4) Uani 1 1 d . U . . .
H404 H 0.311709 0.030272 0.807068 0.08 Uiso 1 1 calc R U . . .
C409 C 0.2408(5) 0.0317(2) 0.7261(3) 0.074(4) Uani 1 1 d . U . . .
C411 C 0.2453(4) 0.0244(3) 0.6298(3) 0.089(4) Uani 1 1 d . U . . .
H41A H 0.266439 0.020661 0.60514 0.107 Uiso 1 1 calc R U . . .
H41B H 0.230676 -0.003796 0.630262 0.107 Uiso 1 1 calc R U . . .
C412 C 0.3635(5) 0.0190(4) 0.6431(5) 0.118(5) Uani 1 1 d . U . . .
H41C H 0.377977 0.045641 0.652512 0.177 Uiso 1 1 calc R U . . .
H41D H 0.371892 0.008754 0.609749 0.177 Uiso 1 1 calc R U . . .
H41E H 0.368167 -0.004459 0.668062 0.177 Uiso 1 1 calc R U . . .
O102 O 0.1423(4) 0.4179(2) 0.7272(3) 0.127(4) Uani 1 1 d . U . . .
O201 O 0.1453(3) 0.2075(2) 0.6319(3) 0.098(3) Uani 1 1 d . U . . .
O210 O 0.2451(3) 0.43003(16) 0.57130(19) 0.108(3) Uani 1 1 d . U . . .
O301 O 0.2707(2) 0.23351(17) 0.57460(18) 0.059(2) Uani 1 1 d . U . . .
O302 O 0.1703(3) 0.0068(2) 0.6049(3) 0.111(3) Uani 1 1 d . U . . .
O401 O 0.3248(4) 0.02878(19) 0.6417(2) 0.098(3) Uani 1 1 d . U . . .
N1A N 0.25 0.2252(4) 0.75 0.082(4) Uani 1 2 d S TU P . .
C1A C 0.2533(6) 0.2568(4) 0.7965(4) 0.093(5) Uani 0.7 1 d . U P A 1
H1AA H 0.256156 0.237382 0.826412 0.112 Uiso 0.7 1 d R U P A 1
H1BA H 0.277738 0.273169 0.792588 0.112 Uiso 0.7 1 d R U P A 1
C5A C 0.2185(6) 0.2003(5) 0.7551(5) 0.101(5) Uani 0.7 1 d . U P A 1
H5AA H 0.196329 0.22088 0.753418 0.121 Uiso 0.7 1 d R U P A 1
H5BA H 0.218726 0.188277 0.789911 0.121 Uiso 0.7 1 d R U P A 1
C3A C 0.2806(11) 0.2438(8) 0.7257(10) 0.053(6) Uiso 0.3 1 d . U P A 2
H3AA H 0.292103 0.221153 0.70317 0.063 Uiso 0.3 1 d R U P A 2
H3BA H 0.300197 0.251603 0.751307 0.063 Uiso 0.3 1 d R U P A 2
C7A C 0.2672(10) 0.1933(10) 0.7871(11) 0.066(7) Uiso 0.3 1 d . U P A 2
H7AA H 0.281404 0.212715 0.810771 0.08 Uiso 0.3 1 d R U P A 2
H7BA H 0.246034 0.179861 0.806835 0.08 Uiso 0.3 1 d R U P A 2
C2A C 0.2293(5) 0.2877(4) 0.8057(4) 0.140(6) Uani 1 1 d . U . . .
H2AA H 0.22801 0.307879 0.776652 0.21 Uiso 1 1 calc R U . A 1
H2BA H 0.237631 0.304294 0.835587 0.21 Uiso 1 1 calc R U . A 1
H2CA H 0.20391 0.274848 0.811821 0.21 Uiso 1 1 calc R U . A 1
C6A C 0.2082(5) 0.1616(4) 0.7210(4) 0.128(5) Uani 1 1 d . U . . .
H6AA H 0.192859 0.140009 0.739908 0.191 Uiso 1 1 calc R U . A 1
H6BA H 0.23175 0.14739 0.708835 0.191 Uiso 1 1 calc R U . A 1
H6CA H 0.193303 0.172521 0.692112 0.191 Uiso 1 1 calc R U . A 1
B1 B 0.5022(7) 0.4150(6) 0.6572(7) 0.157(9) Uiso 0.5 1 d D U P B -1
C1 C 0.5155(5) 0.3994(8) 0.7130(7) 0.167(11) Uiso 0.5 1 d DG U P B -1
C2 C 0.5274(6) 0.3560(7) 0.7218(7) 0.143(10) Uiso 0.5 1 d G U P B -1
H2 H 0.527472 0.335006 0.695106 0.172 Uiso 0.5 1 calc R U P B -1
C3 C 0.5393(6) 0.3435(6) 0.7699(9) 0.212(14) Uiso 0.5 1 d DG U P B -1
C4 C 0.5392(7) 0.3742(10) 0.8090(7) 0.240(17) Uiso 0.5 1 d G U P B -1
H4 H 0.547322 0.365624 0.841801 0.288 Uiso 0.5 1 calc R U P B -1
C5 C 0.5272(8) 0.4176(8) 0.8001(9) 0.29(2) Uiso 0.5 1 d DG U P B -1
C6 C 0.5154(7) 0.4302(5) 0.7521(11) 0.261(19) Uiso 0.5 1 d G U P B -1
H6 H 0.507203 0.459789 0.746005 0.314 Uiso 0.5 1 calc R U P B -1
C7 C 0.5338(6) 0.4083(8) 0.6123(7) 0.218(15) Uiso 0.5 1 d DG U P B -1
C8 C 0.5640(8) 0.3784(8) 0.6176(8) 0.185(13) Uiso 0.5 1 d G U P B -1
H8 H 0.567222 0.362687 0.648399 0.222 Uiso 0.5 1 calc R U P B -1
C9 C 0.5894(6) 0.3716(7) 0.5779(11) 0.176(16) Uiso 0.5 1 d DG U P B -1
C10 C 0.5846(6) 0.3946(9) 0.5328(9) 0.27(2) Uiso 0.5 1 d G U P B -1
H10 H 0.601947 0.389925 0.505679 0.318 Uiso 0.5 1 calc R U P B -1
C11 C 0.5545(7) 0.4245(7) 0.5275(7) 0.181(12) Uiso 0.5 1 d DG U P B -1
C12 C 0.5291(5) 0.4314(6) 0.5673(9) 0.146(10) Uiso 0.5 1 d G U P B -1
H12 H 0.508466 0.45182 0.563643 0.176 Uiso 0.5 1 calc R U P B -1
C13 C 0.4633(5) 0.3873(7) 0.6422(9) 0.180(12) Uiso 0.5 1 d DG U P B -1
C14 C 0.4433(7) 0.3924(6) 0.5972(7) 0.146(10) Uiso 0.5 1 d G U P B -1
H14 H 0.451845 0.413281 0.572755 0.175 Uiso 0.5 1 calc R U P B -1
C15 C 0.4106(7) 0.3671(8) 0.5880(7) 0.137(12) Uiso 0.5 1 d DG U P B -1
C16 C 0.3981(5) 0.3366(7) 0.6238(10) 0.225(17) Uiso 0.5 1 d G U P B -1
H16 H 0.375764 0.319314 0.617505 0.27 Uiso 0.5 1 calc R U P B -1
C17 C 0.4181(7) 0.3315(6) 0.6688(8) 0.190(13) Uiso 0.5 1 d DG U P B -1
C18 C 0.4508(7) 0.3568(8) 0.6780(6) 0.181(12) Uiso 0.5 1 d G U P B -1
H18 H 0.464484 0.353267 0.708709 0.217 Uiso 0.5 1 calc R U P B -1
C19 C 0.4993(14) 0.4673(5) 0.6633(7) 0.212(11) Uiso 0.5 1 d DG U P B -1
C20 C 0.4665(10) 0.4936(13) 0.6632(11) 0.24(2) Uiso 0.5 1 d G U P B -1
H20 H 0.44225 0.480774 0.655665 0.284 Uiso 0.5 1 calc R U P B -1
C21 C 0.4692(10) 0.5387(12) 0.6740(11) 0.33(2) Uiso 0.5 1 d DG U P B -1
C22 C 0.5047(14) 0.5575(5) 0.6850(9) 0.265(15) Uiso 0.5 1 d G U P B -1
H22 H 0.506514 0.588267 0.692403 0.318 Uiso 0.5 1 calc R U P B -1
C23 C 0.5375(9) 0.5312(12) 0.6852(10) 0.241(18) Uiso 0.5 1 d DG U P B -1
C24 C 0.5348(10) 0.4861(11) 0.6743(9) 0.170(14) Uiso 0.5 1 d G U P B -1
H24 H 0.557237 0.468127 0.674447 0.204 Uiso 0.5 1 calc R U P B -1
C25 C 0.5502(8) 0.2953(8) 0.7758(11) 0.252(18) Uiso 0.5 1 d D U P B -1
C26 C 0.5253(10) 0.4500(10) 0.8437(11) 0.32(3) Uiso 0.5 1 d D U P B -1
C27 C 0.6266(7) 0.3482(7) 0.5808(8) 0.136(9) Uiso 0.5 1 d D U P B -1
C28 C 0.5475(9) 0.4503(8) 0.4799(9) 0.232(17) Uiso 0.5 1 d D U P B -1
C29 C 0.3891(8) 0.3718(9) 0.5385(8) 0.179(12) Uiso 0.5 1 d D U P B -1
C30 C 0.3982(8) 0.2970(9) 0.7015(11) 0.238(17) Uiso 0.5 1 d D U P B -1
C31 C 0.4366(9) 0.5714(11) 0.6769(13) 0.37(3) Uiso 0.5 1 d D U P B -1
C32 C 0.5755(9) 0.5519(11) 0.6979(10) 0.24(2) Uiso 0.5 1 d D U P B -1
F19 F 0.4310(10) 0.5834(12) 0.6300(12) 0.351(18) Uiso 0.5 1 d D U P B -1
F20 F 0.4047(10) 0.5511(11) 0.6919(13) 0.271(15) Uiso 0.5 1 d D U P B -1
F21 F 0.4412(12) 0.6043(11) 0.7096(14) 0.34(2) Uiso 0.5 1 d D U P B -1
F22 F 0.5793(7) 0.5507(8) 0.7465(8) 0.215(9) Uiso 0.5 1 d D U P B -1
F23 F 0.6037(7) 0.5316(7) 0.6728(8) 0.192(8) Uiso 0.5 1 d D U P B -1
F24 F 0.5755(14) 0.5936(11) 0.6817(18) 0.42(3) Uiso 0.5 1 d D U P B -1
F2 F 0.5224(7) 0.2678(9) 0.7603(11) 0.299(16) Uiso 0.5 1 d D U P B -1
F1 F 0.5806(6) 0.2880(7) 0.7482(8) 0.165(7) Uiso 0.5 1 d D U P B -1
F3 F 0.5566(9) 0.2878(9) 0.8252(9) 0.289(13) Uiso 0.5 1 d D U P B -1
F4 F 0.5511(10) 0.4812(10) 0.8350(13) 0.333(17) Uiso 0.5 1 d D U P B -1
F5 F 0.4916(10) 0.4706(12) 0.8443(14) 0.405(19) Uiso 0.5 1 d D U P B -1
F6 F 0.5288(10) 0.4289(12) 0.8868(11) 0.351(19) Uiso 0.5 1 d D U P B -1
F12 F 0.5616(5) 0.4908(6) 0.4847(7) 0.192(8) Uiso 0.5 1 d D U P B -1
F11 F 0.5629(6) 0.4325(6) 0.4388(7) 0.189(7) Uiso 0.5 1 d D U P B -1
F10 F 0.5092(8) 0.4529(7) 0.4746(9) 0.280(11) Uiso 0.5 1 d D U P B -1
F7 F 0.6270(9) 0.3213(9) 0.6206(10) 0.272(12) Uiso 0.5 1 d D U P B -1
F8 F 0.6377(6) 0.3292(6) 0.5380(7) 0.175(7) Uiso 0.5 1 d D U P B -1
F9 F 0.6534(8) 0.3805(8) 0.5882(12) 0.270(12) Uiso 0.5 1 d D U P B -1
F18 F 0.4226(9) 0.2720(11) 0.7273(12) 0.287(17) Uiso 0.5 1 d D U P B -1
F17 F 0.3709(8) 0.3176(9) 0.7271(10) 0.269(12) Uiso 0.5 1 d D U P B -1
F16 F 0.3789(8) 0.2680(9) 0.6751(11) 0.273(12) Uiso 0.5 1 d D U P B -1
F15 F 0.3512(7) 0.3666(8) 0.5434(9) 0.220(9) Uiso 0.5 1 d D U P B -1
F14 F 0.3941(8) 0.4098(7) 0.5149(9) 0.235(10) Uiso 0.5 1 d D U P B -1
F13 F 0.4047(8) 0.3401(8) 0.5098(10) 0.261(11) Uiso 0.5 1 d D U P B -1



#----------------------------------------------------------------------------#
#                   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
C105 C110 1.380(16) . ?
C105 C106 1.387(17) . ?
C105 C211 1.543(15) . ?
C106 O102 1.354(16) . ?
C106 C107 1.435(17) . ?
C107 C108 1.346(17) . ?
C107 H107 0.95 . ?
C108 C110 1.364(17) 7_546 ?
C108 H108 0.95 . ?
C110 C110 1.45(2) 7_546 ?
C113 O102 1.445(16) . ?
C113 H11A 0.98 . ?
C113 H11B 0.98 . ?
C113 H11C 0.98 . ?
C201 C202 1.367(13) . ?
C201 C209 1.430(12) . ?
C201 C211 1.527(11) . ?
C202 O210 1.383(10) . ?
C202 C203 1.405(11) . ?
C203 C204 1.326(11) . ?
C203 H203 0.95 . ?
C204 C210 1.403(12) . ?
C204 H204 0.95 . ?
C205 C206 1.388(13) . ?
C205 C210 1.454(12) . ?
C205 C311 1.526(11) . ?
C206 O201 1.357(10) . ?
C206 C207 1.393(12) . ?
C207 C208 1.356(13) . ?
C207 H207 0.95 . ?
C208 C209 1.405(14) . ?
C208 H208 0.95 . ?
C209 C210 1.420(11) . ?
C211 H21A 0.99 . ?
C211 H21B 0.99 . ?
C212 O210 1.399(11) . ?
C212 H21C 0.98 . ?
C212 H21D 0.98 . ?
C212 H21E 0.98 . ?
C213 O201 1.427(13) . ?
C213 H21F 0.98 . ?
C213 H21G 0.98 . ?
C213 H21H 0.98 . ?
C301 C302 1.384(11) . ?
C301 C309 1.437(12) . ?
C301 C311 1.474(12) . ?
C302 O301 1.373(9) . ?
C302 C303 1.408(12) . ?
C303 C304 1.340(11) . ?
C303 H303 0.95 . ?
C304 C310 1.386(12) . ?
C304 H304 0.95 . ?
C305 C306 1.387(15) . ?
C305 C310 1.439(14) . ?
C305 C411 1.508(15) . ?
C306 C307 1.357(15) . ?
C306 O302 1.372(12) . ?
C307 C308 1.414(13) . ?
C307 H307 0.95 . ?
C308 C309 1.391(13) . ?
C308 H308 0.95 . ?
C309 C310 1.445(13) . ?
C311 H31A 0.99 . ?
C311 H31B 0.99 . ?
C312 O301 1.449(12) . ?
C312 H31C 0.98 . ?
C312 H31D 0.98 . ?
C312 H31E 0.98 . ?
C313 O302 1.464(18) . ?
C313 H31F 0.98 . ?
C313 H31G 0.98 . ?
C313 H31H 0.98 . ?
C401 C402 1.390(13) . ?
C401 C409 1.419(15) . ?
C401 C411 1.511(13) . ?
C402 O401 1.370(13) . ?
C402 C403 1.434(15) . ?
C403 C404 1.335(14) . ?
C403 H403 0.95 . ?
C404 C409 1.396(13) 7_546 ?
C404 H404 0.95 . ?
C409 C409 1.42(2) 7_546 ?
C411 H41A 0.99 . ?
C411 H41B 0.99 . ?
C412 O401 1.381(15) . ?
C412 H41C 0.98 . ?
C412 H41D 0.98 . ?
C412 H41E 0.98 . ?
N1A C5A 1.336(19) . ?
N1A C5A 1.336(19) 7_546 ?
N1A C3A 1.37(3) . ?
N1A C3A 1.37(3) 7_546 ?
N1A C7A 1.50(3) 7_546 ?
N1A C7A 1.50(3) . ?
N1A C1A 1.559(15) 7_546 ?
N1A C1A 1.559(15) . ?
C1A C2A 1.274(18) . ?
C1A H1AA 0.99 . ?
C1A H1BA 0.99 . ?
C5A C6A 1.519(17) . ?
C5A H5AA 0.99 . ?
C5A H5BA 0.99 . ?
C3A C2A 1.60(3) 7_546 ?
C3A H3AA 0.99 . ?
C3A H3BA 0.9901 . ?
C7A C6A 1.30(3) 7_546 ?
C7A H7AA 0.99 . ?
C7A H7BA 0.99 . ?
C2A H2AA 0.98 . ?
C2A H2BA 0.98 . ?
C2A H2CA 0.98 . ?
C6A H6AA 0.98 . ?
C6A H6BA 0.98 . ?
C6A H6CA 0.98 . ?
B1 C19 1.587(17) . ?
B1 C1 1.617(17) . ?
B1 C7 1.633(18) . ?
B1 C13 1.639(18) . ?
C1 C2 1.39 . ?
C1 C6 1.39 . ?
C2 C3 1.39 . ?
C2 H2 0.95 . ?
C3 C4 1.39 . ?
C3 C25 1.506(19) . ?
C4 C5 1.39 . ?
C4 H4 0.95 . ?
C5 C6 1.39 . ?
C5 C26 1.514(19) . ?
C6 H6 0.95 . ?
C7 C8 1.39 . ?
C7 C12 1.39 . ?
C8 C9 1.39 . ?
C8 H8 0.95 . ?
C9 C10 1.39 . ?
C9 C27 1.478(17) . ?
C10 C11 1.39 . ?
C10 H10 0.95 . ?
C11 C12 1.39 . ?
C11 C28 1.500(19) . ?
C12 H12 0.95 . ?
C13 C14 1.39 . ?
C13 C18 1.39 . ?
C14 C15 1.39 . ?
C14 H14 0.95 . ?
C15 C16 1.39 . ?
C15 C29 1.517(18) . ?
C16 C17 1.39 . ?
C16 H16 0.95 . ?
C17 C18 1.39 . ?
C17 C30 1.520(19) . ?
C18 H18 0.95 . ?
C19 C20 1.39 . ?
C19 C24 1.39 . ?
C20 C21 1.39 . ?
C20 H20 0.95 . ?
C21 C22 1.39 . ?
C21 C31 1.507(19) . ?
C22 C23 1.39 . ?
C22 H22 0.95 . ?
C23 C24 1.39 . ?
C23 C32 1.501(19) . ?
C24 H24 0.95 . ?
C25 F1 1.305(18) . ?
C25 F2 1.339(19) . ?
C25 F3 1.346(19) . ?
C26 F6 1.312(19) . ?
C26 F4 1.322(19) . ?
C26 F5 1.33(2) . ?
C27 F8 1.327(17) . ?
C27 F7 1.332(17) . ?
C27 F9 1.360(18) . ?
C28 F12 1.320(18) . ?
C28 F11 1.327(18) . ?
C28 F10 1.346(19) . ?
C29 F14 1.315(18) . ?
C29 F13 1.333(18) . ?
C29 F15 1.336(18) . ?
C30 F16 1.303(19) . ?
C30 F17 1.322(18) . ?
C30 F18 1.327(19) . ?
C31 F19 1.310(19) . ?
C31 F21 1.323(19) . ?
C31 F20 1.33(2) . ?
C32 F22 1.295(19) . ?
C32 F24 1.328(19) . ?
C32 F23 1.334(19) . ?

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
C110 C105 C106 119.0(13) . . ?
C110 C105 C211 124.2(13) . . ?
C106 C105 C211 116.7(15) . . ?
O102 C106 C105 117.6(13) . . ?
O102 C106 C107 121.2(15) . . ?
C105 C106 C107 120.9(17) . . ?
C108 C107 C106 118.5(15) . . ?
C108 C107 H107 120.7 . . ?
C106 C107 H107 120.7 . . ?
C107 C108 C110 122.9(14) . 7_546 ?
C107 C108 H108 118.5 . . ?
C110 C108 H108 118.5 7_546 . ?
C108 C110 C105 121.2(13) 7_546 . ?
C108 C110 C110 119(2) 7_546 7_546 ?
C105 C110 C110 120.0(19) . 7_546 ?
O102 C113 H11A 109.5 . . ?
O102 C113 H11B 109.5 . . ?
H11A C113 H11B 109.5 . . ?
O102 C113 H11C 109.5 . . ?
H11A C113 H11C 109.5 . . ?
H11B C113 H11C 109.5 . . ?
C202 C201 C209 118.6(7) . . ?
C202 C201 C211 121.2(7) . . ?
C209 C201 C211 120.2(8) . . ?
C201 C202 O210 117.1(7) . . ?
C201 C202 C203 120.5(8) . . ?
O210 C202 C203 122.2(8) . . ?
C204 C203 C202 121.1(8) . . ?
C204 C203 H203 119.4 . . ?
C202 C203 H203 119.4 . . ?
C203 C204 C210 121.7(7) . . ?
C203 C204 H204 119.1 . . ?
C210 C204 H204 119.1 . . ?
C206 C205 C210 118.8(7) . . ?
C206 C205 C311 119.8(7) . . ?
C210 C205 C311 121.4(8) . . ?
O201 C206 C205 114.9(7) . . ?
O201 C206 C207 123.9(9) . . ?
C205 C206 C207 121.2(8) . . ?
C208 C207 C206 119.6(10) . . ?
C208 C207 H207 120.2 . . ?
C206 C207 H207 120.2 . . ?
C207 C208 C209 123.6(8) . . ?
C207 C208 H208 118.2 . . ?
C209 C208 H208 118.2 . . ?
C208 C209 C210 117.3(8) . . ?
C208 C209 C201 122.5(8) . . ?
C210 C209 C201 119.9(8) . . ?
C204 C210 C209 117.9(7) . . ?
C204 C210 C205 122.7(7) . . ?
C209 C210 C205 119.4(8) . . ?
C201 C211 C105 118.4(8) . . ?
C201 C211 H21A 107.7 . . ?
C105 C211 H21A 107.7 . . ?
C201 C211 H21B 107.7 . . ?
C105 C211 H21B 107.7 . . ?
H21A C211 H21B 107.1 . . ?
O210 C212 H21C 109.5 . . ?
O210 C212 H21D 109.5 . . ?
H21C C212 H21D 109.5 . . ?
O210 C212 H21E 109.5 . . ?
H21C C212 H21E 109.5 . . ?
H21D C212 H21E 109.5 . . ?
O201 C213 H21F 109.5 . . ?
O201 C213 H21G 109.5 . . ?
H21F C213 H21G 109.5 . . ?
O201 C213 H21H 109.5 . . ?
H21F C213 H21H 109.5 . . ?
H21G C213 H21H 109.5 . . ?
C302 C301 C309 115.1(8) . . ?
C302 C301 C311 118.0(7) . . ?
C309 C301 C311 126.4(10) . . ?
O301 C302 C301 116.0(7) . . ?
O301 C302 C303 121.7(10) . . ?
C301 C302 C303 122.3(8) . . ?
C304 C303 C302 121.9(11) . . ?
C304 C303 H303 119 . . ?
C302 C303 H303 119 . . ?
C303 C304 C310 120.5(10) . . ?
C303 C304 H304 119.7 . . ?
C310 C304 H304 119.7 . . ?
C306 C305 C310 120.1(10) . . ?
C306 C305 C411 120.0(10) . . ?
C310 C305 C411 119.9(13) . . ?
C307 C306 O302 123.8(13) . . ?
C307 C306 C305 120.0(10) . . ?
O302 C306 C305 116.2(11) . . ?
C306 C307 C308 122.8(11) . . ?
C306 C307 H307 118.6 . . ?
C308 C307 H307 118.6 . . ?
C309 C308 C307 119.1(10) . . ?
C309 C308 H308 120.4 . . ?
C307 C308 H308 120.4 . . ?
C308 C309 C301 118.7(9) . . ?
C308 C309 C310 119.3(8) . . ?
C301 C309 C310 121.9(10) . . ?
C304 C310 C305 123.2(10) . . ?
C304 C310 C309 118.0(8) . . ?
C305 C310 C309 118.6(12) . . ?
C301 C311 C205 115.8(6) . . ?
C301 C311 H31A 108.3 . . ?
C205 C311 H31A 108.3 . . ?
C301 C311 H31B 108.3 . . ?
C205 C311 H31B 108.3 . . ?
H31A C311 H31B 107.4 . . ?
O301 C312 H31C 109.5 . . ?
O301 C312 H31D 109.5 . . ?
H31C C312 H31D 109.5 . . ?
O301 C312 H31E 109.5 . . ?
H31C C312 H31E 109.5 . . ?
H31D C312 H31E 109.5 . . ?
O302 C313 H31F 109.5 . . ?
O302 C313 H31G 109.5 . . ?
H31F C313 H31G 109.5 . . ?
O302 C313 H31H 109.5 . . ?
H31F C313 H31H 109.5 . . ?
H31G C313 H31H 109.5 . . ?
C402 C401 C409 119.7(11) . . ?
C402 C401 C411 117.9(10) . . ?
C409 C401 C411 122.0(12) . . ?
O401 C402 C401 119.8(11) . . ?
O401 C402 C403 120.7(14) . . ?
C401 C402 C403 119.4(10) . . ?
C404 C403 C402 119.9(12) . . ?
C404 C403 H403 120 . . ?
C402 C403 H403 120.1 . . ?
C403 C404 C409 123.1(11) . 7_546 ?
C403 C404 H404 118.5 . . ?
C409 C404 H404 118.5 7_546 . ?
C404 C409 C409 118.1(14) 7_546 7_546 ?
C404 C409 C401 122.0(11) 7_546 . ?
C409 C409 C401 119.8(19) 7_546 . ?
C305 C411 C401 118.5(7) . . ?
C305 C411 H41A 107.7 . . ?
C401 C411 H41A 107.7 . . ?
C305 C411 H41B 107.7 . . ?
C401 C411 H41B 107.7 . . ?
H41A C411 H41B 107.1 . . ?
O401 C412 H41C 109.5 . . ?
O401 C412 H41D 109.5 . . ?
H41C C412 H41D 109.5 . . ?
O401 C412 H41E 109.5 . . ?
H41C C412 H41E 109.5 . . ?
H41D C412 H41E 109.5 . . ?
C106 O102 C113 119.1(12) . . ?
C206 O201 C213 118.1(8) . . ?
C202 O210 C212 117.5(6) . . ?
C302 O301 C312 117.7(7) . . ?
C306 O302 C313 117.4(10) . . ?
C402 O401 C412 121.4(10) . . ?
C5A N1A C5A 111.7(17) . 7_546 ?
C5A N1A C3A 62.6(14) . 7_546 ?
C5A N1A C3A 156.8(13) 7_546 7_546 ?
C5A N1A C7A 51.6(14) . 7_546 ?
C5A N1A C7A 84.3(15) 7_546 7_546 ?
C3A N1A C7A 105(2) . . ?
C3A N1A C7A 105.4(17) 7_546 . ?
C7A N1A C7A 100(2) 7_546 . ?
C5A N1A C1A 111.3(9) . 7_546 ?
C5A N1A C1A 108.7(9) 7_546 7_546 ?
C5A N1A C1A 108.7(9) . . ?
C5A N1A C1A 111.3(9) 7_546 . ?
C1A N1A C1A 105.0(11) 7_546 . ?
C2A C1A N1A 123.3(13) . . ?
C2A C1A H1AA 110.2 . . ?
N1A C1A H1AA 106.3 . . ?
C2A C1A H1BA 102.6 . . ?
N1A C1A H1BA 106.5 . . ?
H1AA C1A H1BA 106.8 . . ?
N1A C5A C6A 124.3(15) . . ?
N1A C5A H5AA 106.6 . . ?
C6A C5A H5AA 105.5 . . ?
N1A C5A H5BA 107.1 . . ?
C6A C5A H5BA 105.9 . . ?
H5AA C5A H5BA 106.2 . . ?
N1A C3A C2A 114(2) . 7_546 ?
N1A C3A H3AA 108.5 . . ?
C2A C3A H3AA 110.2 7_546 . ?
N1A C3A H3BA 108.1 . . ?
C2A C3A H3BA 108 7_546 . ?
H3AA C3A H3BA 107.4 . . ?
C6A C7A N1A 129(2) 7_546 . ?
C6A C7A H7AA 102.1 7_546 . ?
N1A C7A H7AA 103.6 . . ?
C6A C7A H7BA 106.2 7_546 . ?
N1A C7A H7BA 108 . . ?
H7AA C7A H7BA 106.2 . . ?
C1A C2A C3A 55.8(14) . 7_546 ?
C1A C2A H2AA 109.5 . . ?
C1A C2A H2BA 109.5 . . ?
H2AA C2A H2BA 109.5 . . ?
C1A C2A H2CA 109.5 . . ?
H2AA C2A H2CA 109.5 . . ?
H2BA C2A H2CA 109.5 . . ?
C5A C6A H6AA 109.5 . . ?
C5A C6A H6BA 109.4 . . ?
H6AA C6A H6BA 109.5 . . ?
C5A C6A H6CA 109.5 . . ?
H6AA C6A H6CA 109.4 . . ?
H6BA C6A H6CA 109.5 . . ?
C19 B1 C1 102.3(17) . . ?
C19 B1 C7 103.8(18) . . ?
C1 B1 C7 115.9(18) . . ?
C19 B1 C13 119(2) . . ?
C1 B1 C13 108.0(15) . . ?
C7 B1 C13 108.5(14) . . ?
C2 C1 C6 120 . . ?
C2 C1 B1 120.9(18) . . ?
C6 C1 B1 119.1(18) . . ?
C1 C2 C3 120 . . ?
C1 C2 H2 120 . . ?
C3 C2 H2 120 . . ?
C4 C3 C2 120 . . ?
C4 C3 C25 124(2) . . ?
C2 C3 C25 116(2) . . ?
C5 C4 C3 120 . . ?
C5 C4 H4 120 . . ?
C3 C4 H4 120 . . ?
C4 C5 C6 120 . . ?
C4 C5 C26 119(2) . . ?
C6 C5 C26 121(2) . . ?
C5 C6 C1 120 . . ?
C5 C6 H6 120 . . ?
C1 C6 H6 120 . . ?
C8 C7 C12 120 . . ?
C8 C7 B1 121.0(19) . . ?
C12 C7 B1 118.9(19) . . ?
C9 C8 C7 120 . . ?
C9 C8 H8 120 . . ?
C7 C8 H8 120 . . ?
C8 C9 C10 120 . . ?
C8 C9 C27 126(2) . . ?
C10 C9 C27 113(2) . . ?
C9 C10 C11 120 . . ?
C9 C10 H10 120 . . ?
C11 C10 H10 120 . . ?
C12 C11 C10 120 . . ?
C12 C11 C28 117(2) . . ?
C10 C11 C28 123(2) . . ?
C11 C12 C7 120 . . ?
C11 C12 H12 120 . . ?
C7 C12 H12 120 . . ?
C14 C13 C18 120 . . ?
C14 C13 B1 124.5(18) . . ?
C18 C13 B1 115.5(18) . . ?
C13 C14 C15 120 . . ?
C13 C14 H14 120 . . ?
C15 C14 H14 120 . . ?
C14 C15 C16 120 . . ?
C14 C15 C29 120(2) . . ?
C16 C15 C29 120(2) . . ?
C17 C16 C15 120 . . ?
C17 C16 H16 120 . . ?
C15 C16 H16 120 . . ?
C16 C17 C18 120 . . ?
C16 C17 C30 110(2) . . ?
C18 C17 C30 130(2) . . ?
C17 C18 C13 120 . . ?
C17 C18 H18 120 . . ?
C13 C18 H18 120 . . ?
C20 C19 C24 120 . . ?
C20 C19 B1 128(3) . . ?
C24 C19 B1 112(3) . . ?
C21 C20 C19 120 . . ?
C21 C20 H20 120 . . ?
C19 C20 H20 120 . . ?
C20 C21 C22 120 . . ?
C20 C21 C31 127(3) . . ?
C22 C21 C31 113(3) . . ?
C23 C22 C21 120 . . ?
C23 C22 H22 120 . . ?
C21 C22 H22 120 . . ?
C22 C23 C24 120 . . ?
C22 C23 C32 119(3) . . ?
C24 C23 C32 121(3) . . ?
C23 C24 C19 120 . . ?
C23 C24 H24 120 . . ?
C19 C24 H24 120 . . ?
F1 C25 F2 108(2) . . ?
F1 C25 F3 113(2) . . ?
F2 C25 F3 108(2) . . ?
F1 C25 C3 108.0(19) . . ?
F2 C25 C3 112(2) . . ?
F3 C25 C3 108(2) . . ?
F6 C26 F4 116(3) . . ?
F6 C26 F5 107(2) . . ?
F4 C26 F5 106(3) . . ?
F6 C26 C5 110(2) . . ?
F4 C26 C5 107(2) . . ?
F5 C26 C5 111(2) . . ?
F8 C27 F7 114(2) . . ?
F8 C27 F9 103(2) . . ?
F7 C27 F9 108(2) . . ?
F8 C27 C9 114.7(19) . . ?
F7 C27 C9 110(2) . . ?
F9 C27 C9 105.6(19) . . ?
F12 C28 F11 108(2) . . ?
F12 C28 F10 109(2) . . ?
F11 C28 F10 110(2) . . ?
F12 C28 C11 109.7(19) . . ?
F11 C28 C11 115(2) . . ?
F10 C28 C11 106(2) . . ?
F14 C29 F13 107(2) . . ?
F14 C29 F15 106(2) . . ?
F13 C29 F15 112(2) . . ?
F14 C29 C15 115(2) . . ?
F13 C29 C15 103.0(18) . . ?
F15 C29 C15 113(2) . . ?
F16 C30 F17 103(2) . . ?
F16 C30 F18 103(2) . . ?
F17 C30 F18 117(3) . . ?
F16 C30 C17 113(2) . . ?
F17 C30 C17 108(2) . . ?
F18 C30 C17 113(2) . . ?
F19 C31 F21 116(3) . . ?
F19 C31 F20 107(3) . . ?
F21 C31 F20 105(2) . . ?
F19 C31 C21 104(2) . . ?
F21 C31 C21 115(3) . . ?
F20 C31 C21 110(2) . . ?
F22 C32 F24 110(3) . . ?
F22 C32 F23 114(2) . . ?
F24 C32 F23 106(3) . . ?
F22 C32 C23 108(2) . . ?
F24 C32 C23 109(3) . . ?
F23 C32 C23 110(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C110 C105 C106 O102 175.1(9) . . . . ?
C211 C105 C106 O102 -1.2(13) . . . . ?
C110 C105 C106 C107 1.4(13) . . . . ?
C211 C105 C106 C107 -174.9(8) . . . . ?
O102 C106 C107 C108 -175.1(10) . . . . ?
C105 C106 C107 C108 -1.6(15) . . . . ?
C106 C107 C108 C110 0.9(15) . . . 7_546 ?
C106 C105 C110 C108 -176.1(8) . . . 7_546 ?
C211 C105 C110 C108 -0.1(13) . . . 7_546 ?
C106 C105 C110 C110 -0.5(10) . . . 7_546 ?
C211 C105 C110 C110 175.5(5) . . . 7_546 ?
C209 C201 C202 O210 179.2(9) . . . . ?
C211 C201 C202 O210 0.6(16) . . . . ?
C209 C201 C202 C203 4.7(16) . . . . ?
C211 C201 C202 C203 -173.8(10) . . . . ?
C201 C202 C203 C204 -6.7(16) . . . . ?
O210 C202 C203 C204 179.1(10) . . . . ?
C202 C203 C204 C210 5.7(16) . . . . ?
C210 C205 C206 O201 178.3(8) . . . . ?
C311 C205 C206 O201 0.2(13) . . . . ?
C210 C205 C206 C207 -0.9(15) . . . . ?
C311 C205 C206 C207 -179.1(10) . . . . ?
O201 C206 C207 C208 -180.0(11) . . . . ?
C205 C206 C207 C208 -0.8(18) . . . . ?
C206 C207 C208 C209 -0.1(19) . . . . ?
C207 C208 C209 C210 2.7(17) . . . . ?
C207 C208 C209 C201 176.8(11) . . . . ?
C202 C201 C209 C208 -175.9(11) . . . . ?
C211 C201 C209 C208 2.7(16) . . . . ?
C202 C201 C209 C210 -2.0(15) . . . . ?
C211 C201 C209 C210 176.6(9) . . . . ?
C203 C204 C210 C209 -2.9(14) . . . . ?
C203 C204 C210 C205 176.6(9) . . . . ?
C208 C209 C210 C204 175.2(9) . . . . ?
C201 C209 C210 C204 1.0(14) . . . . ?
C208 C209 C210 C205 -4.3(14) . . . . ?
C201 C209 C210 C205 -178.5(9) . . . . ?
C206 C205 C210 C204 -176.0(9) . . . . ?
C311 C205 C210 C204 2.2(13) . . . . ?
C206 C205 C210 C209 3.5(13) . . . . ?
C311 C205 C210 C209 -178.4(8) . . . . ?
C202 C201 C211 C105 -114.9(13) . . . . ?
C209 C201 C211 C105 66.5(16) . . . . ?
C110 C105 C211 C201 60.2(13) . . . . ?
C106 C105 C211 C201 -123.7(11) . . . . ?
C309 C301 C302 O301 177.4(6) . . . . ?
C311 C301 C302 O301 4.9(9) . . . . ?
C309 C301 C302 C303 -3.9(10) . . . . ?
C311 C301 C302 C303 -176.3(6) . . . . ?
O301 C302 C303 C304 -178.5(6) . . . . ?
C301 C302 C303 C304 2.8(11) . . . . ?
C302 C303 C304 C310 -2.6(11) . . . . ?
C310 C305 C306 C307 -1.4(14) . . . . ?
C411 C305 C306 C307 179.4(8) . . . . ?
C310 C305 C306 O302 179.4(7) . . . . ?
C411 C305 C306 O302 0.3(13) . . . . ?
O302 C306 C307 C308 178.7(8) . . . . ?
C305 C306 C307 C308 -0.4(15) . . . . ?
C306 C307 C308 C309 2.7(13) . . . . ?
C307 C308 C309 C301 177.7(7) . . . . ?
C307 C308 C309 C310 -3.1(11) . . . . ?
C302 C301 C309 C308 -175.7(6) . . . . ?
C311 C301 C309 C308 -4.0(11) . . . . ?
C302 C301 C309 C310 5.1(10) . . . . ?
C311 C301 C309 C310 176.8(7) . . . . ?
C303 C304 C310 C305 177.7(7) . . . . ?
C303 C304 C310 C309 3.6(11) . . . . ?
C306 C305 C310 C304 -173.1(8) . . . . ?
C411 C305 C310 C304 6.0(11) . . . . ?
C306 C305 C310 C309 0.9(12) . . . . ?
C411 C305 C310 C309 -179.9(7) . . . . ?
C308 C309 C310 C304 175.7(7) . . . . ?
C301 C309 C310 C304 -5.1(10) . . . . ?
C308 C309 C310 C305 1.4(10) . . . . ?
C301 C309 C310 C305 -179.4(7) . . . . ?
C302 C301 C311 C205 -76.1(10) . . . . ?
C309 C301 C311 C205 112.4(9) . . . . ?
C206 C205 C311 C301 -70.6(13) . . . . ?
C210 C205 C311 C301 111.3(10) . . . . ?
C409 C401 C402 O401 -178.9(6) . . . . ?
C411 C401 C402 O401 8.2(11) . . . . ?
C409 C401 C402 C403 -0.5(11) . . . . ?
C411 C401 C402 C403 -173.3(6) . . . . ?
O401 C402 C403 C404 180.0(7) . . . . ?
C401 C402 C403 C404 1.5(12) . . . . ?
C402 C403 C404 C409 -1.7(12) . . . 7_546 ?
C402 C401 C409 C404 -176.9(8) . . . 7_546 ?
C411 C401 C409 C404 -4.4(11) . . . 7_546 ?
C402 C401 C409 C409 -0.5(8) . . . 7_546 ?
C411 C401 C409 C409 172.0(5) . . . 7_546 ?
C306 C305 C411 C401 -120.8(11) . . . . ?
C310 C305 C411 C401 60.0(13) . . . . ?
C402 C401 C411 C305 -122.8(11) . . . . ?
C409 C401 C411 C305 64.6(12) . . . . ?
C105 C106 O102 C113 -169.7(10) . . . . ?
C107 C106 O102 C113 4.0(16) . . . . ?
C205 C206 O201 C213 -169.9(11) . . . . ?
C207 C206 O201 C213 9.3(17) . . . . ?
C201 C202 O210 C212 -175.9(10) . . . . ?
C203 C202 O210 C212 -1.6(15) . . . . ?
C301 C302 O301 C312 -173.9(6) . . . . ?
C303 C302 O301 C312 7.3(9) . . . . ?
C307 C306 O302 C313 6.1(16) . . . . ?
C305 C306 O302 C313 -174.8(12) . . . . ?
C401 C402 O401 C412 -167.0(9) . . . . ?
C403 C402 O401 C412 14.6(12) . . . . ?
C5A N1A C1A C2A -65.9(17) . . . . ?
C5A N1A C1A C2A 170.6(15) 7_546 . . . ?
C1A N1A C1A C2A 53.2(11) 7_546 . . . ?
C5A N1A C5A C6A -48.7(12) 7_546 . . . ?
C1A N1A C5A C6A 73.0(17) 7_546 . . . ?
C1A N1A C5A C6A -171.9(12) . . . . ?
C3A N1A C3A C2A -37.7(12) 7_546 . . 7_546 ?
C7A N1A C3A C2A 90(2) 7_546 . . 7_546 ?
C7A N1A C3A C2A -165.1(18) . . . 7_546 ?
C3A N1A C7A C6A -53(3) . . . 7_546 ?
C3A N1A C7A C6A 165(3) 7_546 . . 7_546 ?
C7A N1A C7A C6A 56(2) 7_546 . . 7_546 ?
C19 B1 C1 C2 -169(2) . . . . ?
C7 B1 C1 C2 -57.3(19) . . . . ?
C13 B1 C1 C2 64.7(18) . . . . ?
C19 B1 C1 C6 10(2) . . . . ?
C7 B1 C1 C6 121.7(15) . . . . ?
C13 B1 C1 C6 -116.3(14) . . . . ?
C6 C1 C2 C3 0 . . . . ?
B1 C1 C2 C3 179.0(16) . . . . ?
C1 C2 C3 C4 0 . . . . ?
C1 C2 C3 C25 177.8(17) . . . . ?
C2 C3 C4 C5 0 . . . . ?
C25 C3 C4 C5 -177.6(18) . . . . ?
C3 C4 C5 C6 0 . . . . ?
C3 C4 C5 C26 176.7(18) . . . . ?
C4 C5 C6 C1 0 . . . . ?
C26 C5 C6 C1 -176.7(19) . . . . ?
C2 C1 C6 C5 0 . . . . ?
B1 C1 C6 C5 -179.0(16) . . . . ?
C19 B1 C7 C8 132.0(19) . . . . ?
C1 B1 C7 C8 21(2) . . . . ?
C13 B1 C7 C8 -101.0(17) . . . . ?
C19 B1 C7 C12 -51(2) . . . . ?
C1 B1 C7 C12 -162.7(15) . . . . ?
C13 B1 C7 C12 75.6(17) . . . . ?
C12 C7 C8 C9 0 . . . . ?
B1 C7 C8 C9 176.5(17) . . . . ?
C7 C8 C9 C10 0 . . . . ?
C7 C8 C9 C27 167.0(19) . . . . ?
C8 C9 C10 C11 0 . . . . ?
C27 C9 C10 C11 -168.7(17) . . . . ?
C9 C10 C11 C12 0 . . . . ?
C9 C10 C11 C28 -179.6(17) . . . . ?
C10 C11 C12 C7 0 . . . . ?
C28 C11 C12 C7 179.7(17) . . . . ?
C8 C7 C12 C11 0 . . . . ?
B1 C7 C12 C11 -176.6(16) . . . . ?
C19 B1 C13 C14 63.3(19) . . . . ?
C1 B1 C13 C14 178.9(14) . . . . ?
C7 B1 C13 C14 -54.7(19) . . . . ?
C19 B1 C13 C18 -117.0(16) . . . . ?
C1 B1 C13 C18 -1.4(19) . . . . ?
C7 B1 C13 C18 125.0(16) . . . . ?
C18 C13 C14 C15 0 . . . . ?
B1 C13 C14 C15 179.7(17) . . . . ?
C13 C14 C15 C16 0 . . . . ?
C13 C14 C15 C29 -178.5(17) . . . . ?
C14 C15 C16 C17 0 . . . . ?
C29 C15 C16 C17 178.6(17) . . . . ?
C15 C16 C17 C18 0 . . . . ?
C15 C16 C17 C30 178.9(16) . . . . ?
C16 C17 C18 C13 0 . . . . ?
C30 C17 C18 C13 -178.7(19) . . . . ?
C14 C13 C18 C17 0 . . . . ?
B1 C13 C18 C17 -179.7(15) . . . . ?
C1 B1 C19 C20 -110.7(18) . . . . ?
C7 B1 C19 C20 128.4(17) . . . . ?
C13 B1 C19 C20 8(2) . . . . ?
C1 B1 C19 C24 63.5(17) . . . . ?
C7 B1 C19 C24 -57.4(18) . . . . ?
C13 B1 C19 C24 -177.9(16) . . . . ?
C24 C19 C20 C21 0 . . . . ?
B1 C19 C20 C21 173.7(17) . . . . ?
C19 C20 C21 C22 0 . . . . ?
C19 C20 C21 C31 -178(2) . . . . ?
C20 C21 C22 C23 0 . . . . ?
C31 C21 C22 C23 178.3(19) . . . . ?
C21 C22 C23 C24 0 . . . . ?
C21 C22 C23 C32 -179(2) . . . . ?
C22 C23 C24 C19 0 . . . . ?
C32 C23 C24 C19 179(2) . . . . ?
C20 C19 C24 C23 0 . . . . ?
B1 C19 C24 C23 -174.7(14) . . . . ?
C4 C3 C25 F1 -117(2) . . . . ?
C2 C3 C25 F1 65(2) . . . . ?
C4 C3 C25 F2 124(2) . . . . ?
C2 C3 C25 F2 -54(2) . . . . ?
C4 C3 C25 F3 5(3) . . . . ?
C2 C3 C25 F3 -173(2) . . . . ?
C4 C5 C26 F6 -12(3) . . . . ?
C6 C5 C26 F6 165(2) . . . . ?
C4 C5 C26 F4 115(3) . . . . ?
C6 C5 C26 F4 -69(3) . . . . ?
C4 C5 C26 F5 -130(2) . . . . ?
C6 C5 C26 F5 46(3) . . . . ?
C8 C9 C27 F8 152.3(18) . . . . ?
C10 C9 C27 F8 -40(2) . . . . ?
C8 C9 C27 F7 22(3) . . . . ?
C10 C9 C27 F7 -170.1(18) . . . . ?
C8 C9 C27 F9 -95(2) . . . . ?
C10 C9 C27 F9 73(2) . . . . ?
C12 C11 C28 F12 81(2) . . . . ?
C10 C11 C28 F12 -99(2) . . . . ?
C12 C11 C28 F11 -157.7(19) . . . . ?
C10 C11 C28 F11 22(3) . . . . ?
C12 C11 C28 F10 -36(2) . . . . ?
C10 C11 C28 F10 143.4(17) . . . . ?
C14 C15 C29 F14 -23(3) . . . . ?
C16 C15 C29 F14 158(2) . . . . ?
C14 C15 C29 F13 93(2) . . . . ?
C16 C15 C29 F13 -85(2) . . . . ?
C14 C15 C29 F15 -146(2) . . . . ?
C16 C15 C29 F15 36(2) . . . . ?
C16 C17 C30 F16 27(2) . . . . ?
C18 C17 C30 F16 -154(2) . . . . ?
C16 C17 C30 F17 -85(2) . . . . ?
C18 C17 C30 F17 93(2) . . . . ?
C16 C17 C30 F18 144(2) . . . . ?
C18 C17 C30 F18 -38(3) . . . . ?
C20 C21 C31 F19 -84(3) . . . . ?
C22 C21 C31 F19 98(3) . . . . ?
C20 C21 C31 F21 148(2) . . . . ?
C22 C21 C31 F21 -30(3) . . . . ?
C20 C21 C31 F20 30(3) . . . . ?
C22 C21 C31 F20 -148(2) . . . . ?
C22 C23 C32 F22 87(2) . . . . ?
C24 C23 C32 F22 -92(2) . . . . ?
C22 C23 C32 F24 -33(3) . . . . ?
C24 C23 C32 F24 148(3) . . . . ?
C22 C23 C32 F23 -148(2) . . . . ?
C24 C23 C32 F23 33(2) . . . . ?

# The following lines are used to test the character set of files sent by
# network email or other means. They are not part of the CIF data set
# abcdefghijklmnopqrstuvwxyzABCDEFGHIJKLMNOPQRSTUVWXYZ0123456789
# !@#$%^&*()_+{}:"~<>?|\-=[];'`,./

# END of CIF
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane/dichloromethane'
_refine_special_details          SQUEEZE
