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

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

data_xxabs
_audit_block_doi                 10.5517/ccdc.csd.cc1ky5nb
_database_code_depnum_ccdc_archive 'CCDC 1458012'
_audit_update_record             
;
2016-03-06 deposited with the CCDC.
2016-06-06 downloaded from the CCDC.
;

_audit_creation_date             2016-03-06T19:28:21-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_sum            'C66 H90 N6 O18'
_chemical_formula_weight         1255.43

#----------------------------------------------------------------------------#
#                   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                   29.0120(10)
_cell_length_b                   7.058(2)
_cell_length_c                   32.6830(10)
_cell_angle_alpha                90
_cell_angle_beta                 105.991(3)
_cell_angle_gamma                90
_cell_volume                     6433.4(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_theta_min      2.455
_cell_measurement_theta_max      30.017
_cell_measurement_wavelength     0.7
_cell_measurement_reflns_used    18107


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

_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_crystal_density_diffrn    1.296
_exptl_crystal_F_000             2688
_exptl_crystal_description       rod-like
_exptl_crystal_colour            colorless

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

_exptl_absorpt_coefficient_mu    0.09
_exptl_absorpt_correction_type   refdelf
_shelx_estimated_absorpt_T_min   0.98
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_process_details   
;
Parkin S,Moezzi B & Hope H, (1995) J. Appl. Cryst. 28, 53-56
Cubic fit to sin(theta)/lambda - 24 parameters
;


_exptl_absorpt_factor_muR        0.014
_exptl_absorpt_correction_T_min  0.7789
_exptl_absorpt_correction_T_max  1.1519
_exptl_absorpt_correction_T_ave  0.9306
_exptl_absorpt_Rmerge_before     0.1086
_exptl_absorpt_Rmerge_after      0.1091

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7
_diffrn_radiation_source         'Elettra Synchrotron, Trieste (Italy)'
_diffrn_radiation_monochromator  Si111
_diffrn_measurement_device_type  'Dectris Pilatus 2M'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_number            18107
_diffrn_reflns_theta_min         2.455
_diffrn_reflns_theta_max         30.017
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_full 0.947
_diffrn_measured_fraction_theta_max 0.921
_diffrn_reflns_Laue_measured_fraction_full 0.947
_diffrn_reflns_Laue_measured_fraction_max 0.921
_diffrn_reflns_point_group_measured_fraction_full 0.947
_diffrn_reflns_point_group_measured_fraction_max 0.921
_reflns_Friedel_coverage         0
_reflns_number_total             18107
_reflns_number_gt                17543
_reflns_threshold_expression     'I > 2σ(I)'

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

_computing_data_collection       'Elettra XRD1 Data Collection SW'
_computing_structure_solution    
'SIR2011, updated version of SIR2008 (Burla et al., 2007)'
_computing_molecular_graphics    Pymol
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'





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

_atom_sites_solution_hydrogens   geom

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0351P)²+14.5637P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       0.0026(2)
_refine_ls_number_reflns         18107
_refine_ls_number_parameters     841
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.076
_refine_ls_wR_factor_ref         0.2008
_refine_ls_wR_factor_gt          0.2002
_refine_ls_goodness_of_fit_ref   1.191
_refine_ls_restrained_S_all      1.191
_refine_ls_shift/su_max          0.048
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.597
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.113

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


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

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.30945(7) 0.5749(3) 0.70032(6) 0.0088(3) Uani 1 1 d . . . . .
C1B C 0.26180(7) 0.5928(3) 0.67587(6) 0.0091(3) Uani 1 1 d . . . . .
C1C C 0.24956(7) 0.6282(3) 0.63204(6) 0.0087(3) Uani 1 1 d . . . . .
C1D C 0.28667(7) 0.6479(3) 0.61319(6) 0.0089(3) Uani 1 1 d . . . . .
H1D H 0.2789 0.6739 0.5836 0.011 Uiso 1 1 calc R U . . .
C1E C 0.33472(7) 0.6311(3) 0.63579(6) 0.0085(3) Uani 1 1 d . . . . .
C1F C 0.34552(7) 0.5918(3) 0.67941(6) 0.0087(3) Uani 1 1 d . . . . .
C1G C 0.32120(7) 0.5367(3) 0.74749(6) 0.0143(4) Uani 1 1 d . . . . .
H1G1 H 0.3089 0.6404 0.7614 0.021 Uiso 1 1 calc R U . . .
H1G2 H 0.356 0.5277 0.7593 0.021 Uiso 1 1 calc R U . . .
H1G3 H 0.3063 0.4173 0.7523 0.021 Uiso 1 1 calc R U . . .
C1Z C 0.37346(7) 0.6491(3) 0.61306(6) 0.0111(3) Uani 1 1 d . . . . .
H1Z1 H 0.403 0.6995 0.6331 0.013 Uiso 1 1 calc R U . . .
H1Z2 H 0.363 0.7406 0.5894 0.013 Uiso 1 1 calc R U . . .
C1SA C 0.07654(10) -0.1560(4) 0.20432(8) 0.0243(5) Uani 1 1 d . . . . .
H1SA H 0.1106 -0.1309 0.2075 0.036 Uiso 1 1 calc R U . . .
H1SB H 0.06 -0.1767 0.1742 0.036 Uiso 1 1 calc R U . . .
H1SC H 0.0734 -0.2691 0.2207 0.036 Uiso 1 1 calc R U . . .
C1SB C 0.00894(9) 0.2078(3) 0.47261(8) 0.0190(4) Uani 1 1 d . . . . .
H1SD H 0.0435 0.1934 0.4852 0.028 Uiso 1 1 calc R U . . .
H1SE H -0.0024 0.1098 0.4509 0.028 Uiso 1 1 calc R U . . .
H1SF H -0.0077 0.1949 0.4948 0.028 Uiso 1 1 calc R U . . .
C1SC C 0.22096(8) 0.0952(3) 0.37597(7) 0.0169(4) Uani 1 1 d . . . . .
H1SG H 0.2561 0.0899 0.3835 0.025 Uiso 1 1 calc R U . . .
H1SH H 0.2091 -0.0013 0.3921 0.025 Uiso 1 1 calc R U . . .
H1SI H 0.2108 0.2208 0.3829 0.025 Uiso 1 1 calc R U . . .
C2A C 0.43274(7) 0.1736(3) 0.60060(6) 0.0094(3) Uani 1 1 d . . . . .
C1SD C 0.47443(8) 0.1986(3) 0.47326(7) 0.0177(4) Uani 1 1 d . . . . .
H1SL H 0.4511 0.1872 0.4898 0.027 Uiso 1 1 calc R U . . .
H1SM H 0.5069 0.1816 0.4921 0.027 Uiso 1 1 calc R U . . .
H1SN H 0.468 0.1013 0.451 0.027 Uiso 1 1 calc R U . . .
C2B C 0.42263(6) 0.3454(3) 0.61753(6) 0.0092(3) Uani 1 1 d . . . . .
C1SE C 0.34902(7) 0.0987(4) 0.67542(7) 0.0173(4) Uani 1 1 d . . . . .
H1SO H 0.3583 0.2102 0.6937 0.026 Uiso 1 1 calc R U . . .
H1SP H 0.3641 0.105 0.652 0.026 Uiso 1 1 calc R U . . .
H1SQ H 0.3597 -0.0163 0.6922 0.026 Uiso 1 1 calc R U . . .
C2C C 0.38463(7) 0.4607(3) 0.59558(6) 0.0090(3) Uani 1 1 d . . . . .
C1SF C 0.44498(11) 0.2365(4) 0.79369(8) 0.0270(5) Uani 1 1 d . . . . .
H1S4 H 0.4725 0.2354 0.8191 0.041 Uiso 1 1 calc R U . . .
H1S5 H 0.4154 0.2535 0.8022 0.041 Uiso 1 1 calc R U . . .
H1S6 H 0.4484 0.3409 0.775 0.041 Uiso 1 1 calc R U . . .
C2D C 0.35457(7) 0.3906(3) 0.55771(6) 0.0098(3) Uani 1 1 d . . . . .
H2D H 0.3282 0.4661 0.5428 0.012 Uiso 1 1 calc R U . . .
C2E C 0.36134(6) 0.2159(3) 0.54084(6) 0.0079(3) Uani 1 1 d . . . . .
C2F C 0.40189(7) 0.1111(3) 0.56190(6) 0.0085(3) Uani 1 1 d . . . . .
C2G C 0.47624(8) 0.0588(4) 0.62236(6) 0.0170(4) Uani 1 1 d . . . . .
H2G1 H 0.5053 0.131 0.6229 0.025 Uiso 1 1 calc R U . . .
H2G2 H 0.4762 -0.0599 0.6068 0.025 Uiso 1 1 calc R U . . .
H2G3 H 0.4757 0.0304 0.6516 0.025 Uiso 1 1 calc R U . . .
C2Z C 0.32403(6) 0.1403(3) 0.50207(6) 0.0094(3) Uani 1 1 d . . . . .
H2Z1 H 0.3236 0.0004 0.5039 0.011 Uiso 1 1 calc R U . . .
H2Z2 H 0.2921 0.1869 0.5029 0.011 Uiso 1 1 calc R U . . .
C2SA C 0.05090(10) 0.1789(4) 0.19586(8) 0.0265(5) Uani 1 1 d . . . . .
H2SA H 0.0248 0.1666 0.1696 0.04 Uiso 1 1 calc R U . . .
H2SB H 0.081 0.2047 0.1888 0.04 Uiso 1 1 calc R U . . .
H2SC H 0.0439 0.2836 0.2129 0.04 Uiso 1 1 calc R U . . .
C2SB C -0.05084(8) 0.4510(4) 0.43549(8) 0.0198(4) Uani 1 1 d . . . . .
H2SD H -0.054 0.5872 0.44 0.03 Uiso 1 1 calc R U . . .
H2SE H -0.071 0.3806 0.4498 0.03 Uiso 1 1 calc R U . . .
H2SF H -0.061 0.4233 0.4049 0.03 Uiso 1 1 calc R U . . .
C2SC C 0.14977(7) 0.0590(3) 0.31280(7) 0.0157(4) Uani 1 1 d . . . . .
H2SG H 0.1342 0.0804 0.3355 0.024 Uiso 0.5 1 calc R U P . .
H2SH H 0.1405 0.1598 0.2915 0.024 Uiso 0.5 1 calc R U P . .
H2SI H 0.1396 -0.0638 0.2993 0.024 Uiso 0.5 1 calc R U P . .
H2SX H 0.142 0.0372 0.282 0.024 Uiso 0.5 1 calc R U P . .
H2SY H 0.1357 -0.0422 0.326 0.024 Uiso 0.5 1 calc R U P . .
H2SZ H 0.1367 0.1814 0.3182 0.024 Uiso 0.5 1 calc R U P . .
C2SD C 0.50566(10) 0.4384(4) 0.43139(9) 0.0250(5) Uani 1 1 d . . . . .
H2S1 H 0.4924 0.4142 0.4009 0.038 Uiso 1 1 calc R U . . .
H2S2 H 0.5349 0.3633 0.4423 0.038 Uiso 1 1 calc R U . . .
H2S3 H 0.5133 0.5733 0.436 0.038 Uiso 1 1 calc R U . . .
C3A C 0.36209(6) 0.1232(3) 0.39856(6) 0.0089(3) Uani 1 1 d . . . . .
C3B C 0.35616(6) 0.0748(3) 0.43844(6) 0.0081(3) Uani 1 1 d . . . . .
C2SE C 0.27718(9) 0.1255(3) 0.61296(7) 0.0181(4) Uani 1 1 d . . . . .
H2S7 H 0.2423 0.1089 0.6056 0.027 Uiso 1 1 calc R U . . .
H2S8 H 0.2909 0.034 0.597 0.027 Uiso 1 1 calc R U . . .
H2S9 H 0.2846 0.2544 0.6056 0.027 Uiso 1 1 calc R U . . .
C3C C 0.33188(6) 0.1949(3) 0.45954(5) 0.0080(3) Uani 1 1 d . . . . .
C2SF C 0.42167(10) -0.1019(4) 0.78675(9) 0.0255(5) Uani 1 1 d . . . . .
H2S4 H 0.3877 -0.076 0.7838 0.038 Uiso 1 1 calc R U . . .
H2S5 H 0.4384 -0.1235 0.8168 0.038 Uiso 1 1 calc R U . . .
H2S6 H 0.4245 -0.2148 0.7702 0.038 Uiso 1 1 calc R U . . .
C3D C 0.31478(6) 0.3667(3) 0.44073(6) 0.0090(3) Uani 1 1 d . . . . .
H3D H 0.2987 0.4493 0.4552 0.011 Uiso 1 1 calc R U . . .
C3E C 0.32039(6) 0.4230(3) 0.40135(6) 0.0088(3) Uani 1 1 d . . . . .
C3F C 0.34336(6) 0.2971(3) 0.38055(6) 0.0089(3) Uani 1 1 d . . . . .
C3G C 0.38698(7) -0.0016(3) 0.37383(6) 0.0135(4) Uani 1 1 d . . . . .
H3G1 H 0.3657 -0.0234 0.3452 0.02 Uiso 1 1 calc R U . . .
H3G2 H 0.3951 -0.1231 0.3886 0.02 Uiso 1 1 calc R U . . .
H3G3 H 0.4164 0.0606 0.3716 0.02 Uiso 1 1 calc R U . . .
C3SA C 0.03977(7) -0.0077(3) 0.25450(6) 0.0143(4) Uani 1 1 d . . . . .
H3SA H 0.0433 -0.1262 0.2688 0.017 Uiso 1 1 calc R U . . .
C3SB C 0.03401(7) 0.5111(3) 0.45046(7) 0.0146(4) Uani 1 1 d . . . . .
H3SB H 0.0662 0.4701 0.4618 0.017 Uiso 1 1 calc R U . . .
C3SC C 0.22971(7) 0.0330(3) 0.30534(7) 0.0149(4) Uani 1 1 d . . . . .
H3SC H 0.2634 0.0335 0.3176 0.018 Uiso 1 1 calc R U . . .
C4A C 0.18923(7) 0.5337(3) 0.28801(6) 0.0086(3) Uani 1 1 d . . . . .
C3SD C 0.43642(7) 0.5061(3) 0.45602(7) 0.0137(4) Uani 1 1 d . . . . .
H3SD H 0.4137 0.4671 0.4704 0.016 Uiso 1 1 calc R U . . .
C4B C 0.23660(7) 0.5559(3) 0.31242(6) 0.0087(3) Uani 1 1 d . . . . .
C3SE C 0.26988(8) 0.0690(3) 0.68413(7) 0.0153(4) Uani 1 1 d . . . . .
H3SE H 0.2361 0.0664 0.6722 0.018 Uiso 1 1 calc R U . . .
C4C C 0.24848(7) 0.5971(3) 0.35591(6) 0.0080(3) Uani 1 1 d . . . . .
C3SF C 0.45993(8) 0.0451(4) 0.73740(7) 0.0177(4) Uani 1 1 d . . . . .
H3SF H 0.4577 -0.0745 0.7237 0.021 Uiso 1 1 calc R U . . .
C4D C 0.21127(7) 0.6162(3) 0.37478(6) 0.0083(3) Uani 1 1 d . . . . .
H4D H 0.2188 0.645 0.4043 0.01 Uiso 1 1 calc R U . . .
C4E C 0.16346(7) 0.5946(3) 0.35202(6) 0.0075(3) Uani 1 1 d . . . . .
C4F C 0.15294(7) 0.5503(3) 0.30871(6) 0.0086(3) Uani 1 1 d . . . . .
C3Z C 0.30021(7) 0.6111(3) 0.38233(6) 0.0103(3) Uani 1 1 d . . . . .
H3Z1 H 0.3199 0.6594 0.3642 0.012 Uiso 1 1 calc R U . . .
H3Z2 H 0.3025 0.7035 0.4056 0.012 Uiso 1 1 calc R U . . .
C4G C 0.17769(7) 0.4904(3) 0.24113(6) 0.0137(4) Uani 1 1 d . . . . .
H4G1 H 0.1885 0.5955 0.2264 0.021 Uiso 1 1 calc R U . . .
H4G2 H 0.143 0.4739 0.2296 0.021 Uiso 1 1 calc R U . . .
H4G3 H 0.1941 0.3738 0.2369 0.021 Uiso 1 1 calc R U . . .
C5A C 0.07115(6) 0.1294(3) 0.39130(6) 0.0079(3) Uani 1 1 d . . . . .
C5B C 0.07925(6) 0.3024(3) 0.37337(5) 0.0083(3) Uani 1 1 d . . . . .
C5C C 0.11562(7) 0.4266(3) 0.39431(6) 0.0081(3) Uani 1 1 d . . . . .
C5D C 0.14582(7) 0.3686(3) 0.43322(6) 0.0091(3) Uani 1 1 d . . . . .
H5D H 0.1708 0.4512 0.4479 0.011 Uiso 1 1 calc R U . . .
C5E C 0.14091(6) 0.1947(3) 0.45148(5) 0.0074(3) Uani 1 1 d . . . . .
C5F C 0.10282(6) 0.0774(3) 0.43052(5) 0.0074(3) Uani 1 1 d . . . . .
C5G C 0.02978(7) 0.0052(3) 0.36890(6) 0.0140(4) Uani 1 1 d . . . . .
H5G1 H 0.0001 0.0796 0.3619 0.021 Uiso 1 1 calc R U . . .
H5G2 H 0.0269 -0.1004 0.3875 0.021 Uiso 1 1 calc R U . . .
H5G3 H 0.0353 -0.0445 0.3427 0.021 Uiso 1 1 calc R U . . .
C5Z C 0.17611(6) 0.1364(3) 0.49304(6) 0.0096(3) Uani 1 1 d . . . . .
H5Z1 H 0.2084 0.1824 0.4931 0.012 Uiso 1 1 calc R U . . .
H5Z2 H 0.1775 -0.0037 0.4942 0.012 Uiso 1 1 calc R U . . .
C6A C 0.13197(7) 0.1605(3) 0.59339(6) 0.0103(3) Uani 1 1 d . . . . .
C6B C 0.13745(6) 0.1020(3) 0.55403(6) 0.0088(3) Uani 1 1 d . . . . .
C6C C 0.16470(6) 0.2085(3) 0.53281(5) 0.0085(3) Uani 1 1 d . . . . .
C6D C 0.18272(7) 0.3823(3) 0.55036(6) 0.0096(3) Uani 1 1 d . . . . .
H6D H 0.1999 0.4583 0.5355 0.012 Uiso 1 1 calc R U . . .
C6E C 0.17675(7) 0.4501(3) 0.58871(6) 0.0096(3) Uani 1 1 d . . . . .
C6F C 0.15243(7) 0.3326(3) 0.61045(6) 0.0105(4) Uani 1 1 d . . . . .
C6G C 0.10394(8) 0.0436(4) 0.61676(6) 0.0169(4) Uani 1 1 d . . . . .
H6G1 H 0.0719 0.0984 0.6124 0.025 Uiso 1 1 calc R U . . .
H6G2 H 0.1207 0.0427 0.6472 0.025 Uiso 1 1 calc R U . . .
H6G3 H 0.101 -0.0865 0.6058 0.025 Uiso 1 1 calc R U . . .
C6Z C 0.19777(7) 0.6401(3) 0.60586(6) 0.0114(3) Uani 1 1 d . . . . .
H6Z1 H 0.1955 0.7275 0.5817 0.014 Uiso 1 1 calc R U . . .
H6Z2 H 0.1784 0.6943 0.6237 0.014 Uiso 1 1 calc R U . . .
C4Z C 0.12463(7) 0.6126(3) 0.37487(6) 0.0099(3) Uani 1 1 d . . . . .
H4Z1 H 0.1343 0.7093 0.3976 0.012 Uiso 1 1 calc R U . . .
H4Z2 H 0.0946 0.656 0.3544 0.012 Uiso 1 1 calc R U . . .
O1H O 0.22427(5) 0.5777(3) 0.69349(5) 0.0147(3) Uani 1 1 d . . . . .
H1H H 0.2348 0.557 0.7197 0.022 Uiso 1 1 calc R U . . .
O1I O 0.39211(5) 0.5734(2) 0.70396(5) 0.0141(3) Uani 1 1 d . . . . .
H1I H 0.4093 0.5344 0.6888 0.021 Uiso 1 1 calc R U . . .
O1SB O 0.02699(6) 0.6703(3) 0.43412(6) 0.0204(3) Uani 1 1 d . . . . .
O1SC O 0.21427(6) 0.0076(3) 0.26655(5) 0.0232(4) Uani 1 1 d . . . . .
O1SD O 0.43242(6) 0.6673(3) 0.44041(6) 0.0196(3) Uani 1 1 d . . . . .
O1SE O 0.28597(6) 0.0486(3) 0.72303(5) 0.0236(4) Uani 1 1 d . . . . .
O1SF O 0.47850(6) 0.1769(3) 0.72254(5) 0.0227(4) Uani 1 1 d . . . . .
O2H O 0.45050(5) 0.4121(2) 0.65607(5) 0.0137(3) Uani 1 1 d . . . . .
H2H H 0.4594 0.3208 0.6729 0.02 Uiso 1 1 calc R U . . .
O2I O 0.41309(5) -0.0578(2) 0.54631(4) 0.0125(3) Uani 1 1 d . . . . .
H2I H 0.3978 -0.068 0.5205 0.019 Uiso 1 1 calc R U . . .
O2SA O 0.02108(6) 0.1227(3) 0.26941(5) 0.0205(3) Uani 1 1 d . . . . .
O3H O 0.37325(5) -0.0905(2) 0.45945(4) 0.0114(3) Uani 1 1 d . . . . .
H3H H 0.388 -0.1527 0.4451 0.017 Uiso 1 1 calc R U . . .
O3I O 0.35007(6) 0.3365(3) 0.34158(5) 0.0151(3) Uani 1 1 d . . . . .
H3I H 0.3279 0.4071 0.3278 0.023 Uiso 1 1 calc R U . . .
O4H O 0.27452(5) 0.5408(3) 0.29519(5) 0.0144(3) Uani 1 1 d . . . . .
H4H H 0.2644 0.511 0.2694 0.022 Uiso 1 1 calc R U . . .
O4I O 0.10645(5) 0.5263(2) 0.28433(5) 0.0133(3) Uani 1 1 d . . . . .
H4I H 0.0892 0.4953 0.3001 0.02 Uiso 1 1 calc R U . . .
O5H O 0.05096(5) 0.3606(2) 0.33422(4) 0.0126(3) Uani 1 1 d . . . . .
H5H H 0.0432 0.2663 0.3181 0.019 Uiso 1 1 calc R U . . .
O5I O 0.09874(5) -0.0892(2) 0.45086(4) 0.0109(3) Uani 1 1 d . . . . .
H5I H 0.0727 -0.142 0.4385 0.016 Uiso 1 1 calc R U . . .
O6H O 0.11626(5) -0.0661(2) 0.53813(4) 0.0130(3) Uani 1 1 d . . . . .
H6H H 0.1154 -0.0752 0.5123 0.02 Uiso 1 1 calc R U . . .
O6I O 0.14561(6) 0.3836(3) 0.64883(5) 0.0165(3) Uani 1 1 d . . . . .
H6I H 0.1691 0.4481 0.6626 0.025 Uiso 1 1 calc R U . . .
N1SB N -0.00093(6) 0.3944(3) 0.45298(6) 0.0130(3) Uani 1 1 d . . . . .
N1SC N 0.20157(6) 0.0597(3) 0.33075(5) 0.0110(3) Uani 1 1 d . . . . .
N1SD N 0.47044(6) 0.3851(3) 0.45375(6) 0.0123(3) Uani 1 1 d . . . . .
N1SE N 0.29749(6) 0.0946(3) 0.65825(5) 0.0115(3) Uani 1 1 d . . . . .
N1SF N 0.44288(7) 0.0585(3) 0.77122(6) 0.0159(4) Uani 1 1 d . . . . .
N2SA N 0.05542(6) 0.0047(3) 0.21994(5) 0.0134(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
C1A C1B 1.399(3) . ?
C1A C1F 1.404(3) . ?
C1A C1G 1.509(3) . ?
C1B O1H 1.369(2) . ?
C1B C1C 1.400(3) . ?
C1C C1D 1.387(3) . ?
C1C C6Z 1.513(3) . ?
C1D C1E 1.391(3) . ?
C1E C1F 1.401(3) . ?
C1E C1Z 1.514(3) . ?
C1F O1I 1.375(2) . ?
C1Z C2C 1.517(3) . ?
C1SA N2SA 1.447(3) . ?
C1SB N1SB 1.459(3) . ?
C1SC N1SC 1.451(3) . ?
C2A C2B 1.397(3) . ?
C2A C2F 1.404(3) . ?
C2A C2G 1.504(3) . ?
C1SD N1SD 1.453(3) . ?
C2B O2H 1.379(2) . ?
C2B C2C 1.399(3) . ?
C1SE N1SE 1.445(3) . ?
C2C C2D 1.394(3) . ?
C1SF N1SF 1.448(3) . ?
C2D C2E 1.386(3) . ?
C2E C2F 1.400(3) . ?
C2E C2Z 1.519(3) . ?
C2F O2I 1.370(2) . ?
C2Z C3C 1.519(3) . ?
C2SA N2SA 1.446(3) . ?
C2SB N1SB 1.458(3) . ?
C2SC N1SC 1.455(3) . ?
C2SD N1SD 1.460(3) . ?
C3A C3B 1.403(2) . ?
C3A C3F 1.405(3) . ?
C3A C3G 1.507(3) . ?
C3B O3H 1.375(2) . ?
C3B C3C 1.399(3) . ?
C2SE N1SE 1.451(3) . ?
C3C C3D 1.388(3) . ?
C2SF N1SF 1.445(3) . ?
C3D C3E 1.398(3) . ?
C3E C3F 1.395(3) . ?
C3E C3Z 1.514(3) . ?
C3F O3I 1.369(2) . ?
C3SA O2SA 1.234(3) . ?
C3SA N2SA 1.331(3) . ?
C3SB O1SB 1.237(3) . ?
C3SB N1SB 1.326(3) . ?
C3SC O1SC 1.236(3) . ?
C3SC N1SC 1.328(3) . ?
C4A C4B 1.395(3) . ?
C4A C4F 1.404(3) . ?
C4A C4G 1.507(3) . ?
C3SD O1SD 1.240(3) . ?
C3SD N1SD 1.322(3) . ?
C4B O4H 1.371(2) . ?
C4B C4C 1.398(3) . ?
C3SE O1SE 1.236(3) . ?
C3SE N1SE 1.328(3) . ?
C4C C4D 1.390(3) . ?
C4C C3Z 1.514(3) . ?
C3SF O1SF 1.240(3) . ?
C3SF N1SF 1.333(3) . ?
C4D C4E 1.390(3) . ?
C4E C4F 1.399(3) . ?
C4E C4Z 1.519(3) . ?
C4F O4I 1.375(2) . ?
C5A C5B 1.402(3) . ?
C5A C5F 1.405(2) . ?
C5A C5G 1.503(3) . ?
C5B O5H 1.379(2) . ?
C5B C5C 1.397(3) . ?
C5C C5D 1.392(2) . ?
C5C C4Z 1.512(3) . ?
C5D C5E 1.389(3) . ?
C5E C5F 1.400(3) . ?
C5E C5Z 1.514(2) . ?
C5F O5I 1.371(2) . ?
C5Z C6C 1.515(3) . ?
C6A C6F 1.399(3) . ?
C6A C6B 1.401(3) . ?
C6A C6G 1.506(3) . ?
C6B O6H 1.371(2) . ?
C6B C6C 1.405(3) . ?
C6C C6D 1.394(3) . ?
C6D C6E 1.396(3) . ?
C6E C6F 1.403(3) . ?
C6E C6Z 1.515(3) . ?
C6F O6I 1.371(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1B C1A C1F 117.78(17) . . ?
C1B C1A C1G 120.63(17) . . ?
C1F C1A C1G 121.59(17) . . ?
O1H C1B C1A 121.88(17) . . ?
O1H C1B C1C 115.93(17) . . ?
C1A C1B C1C 122.19(17) . . ?
C1D C1C C1B 117.60(17) . . ?
C1D C1C C6Z 121.00(17) . . ?
C1B C1C C6Z 121.39(17) . . ?
C1C C1D C1E 122.87(17) . . ?
C1D C1E C1F 117.87(17) . . ?
C1D C1E C1Z 120.22(16) . . ?
C1F C1E C1Z 121.88(17) . . ?
O1I C1F C1E 121.39(17) . . ?
O1I C1F C1A 116.93(16) . . ?
C1E C1F C1A 121.65(17) . . ?
C1E C1Z C2C 112.07(17) . . ?
C2B C2A C2F 118.55(17) . . ?
C2B C2A C2G 121.38(17) . . ?
C2F C2A C2G 120.05(18) . . ?
O2H C2B C2A 121.60(17) . . ?
O2H C2B C2C 116.79(18) . . ?
C2A C2B C2C 121.58(17) . . ?
C2D C2C C2B 117.44(19) . . ?
C2D C2C C1Z 119.95(17) . . ?
C2B C2C C1Z 122.46(17) . . ?
C2E C2D C2C 123.12(18) . . ?
C2D C2E C2F 117.79(17) . . ?
C2D C2E C2Z 119.86(17) . . ?
C2F C2E C2Z 122.28(18) . . ?
O2I C2F C2E 122.01(17) . . ?
O2I C2F C2A 116.78(17) . . ?
C2E C2F C2A 121.20(18) . . ?
C3C C2Z C2E 115.00(15) . . ?
C3B C3A C3F 118.01(17) . . ?
C3B C3A C3G 123.74(18) . . ?
C3F C3A C3G 118.24(17) . . ?
O3H C3B C3C 115.40(16) . . ?
O3H C3B C3A 123.41(17) . . ?
C3C C3B C3A 121.19(18) . . ?
C3D C3C C3B 118.53(17) . . ?
C3D C3C C2Z 120.11(17) . . ?
C3B C3C C2Z 121.36(18) . . ?
C3C C3D C3E 122.54(18) . . ?
C3F C3E C3D 117.39(18) . . ?
C3F C3E C3Z 122.75(17) . . ?
C3D C3E C3Z 119.82(17) . . ?
O3I C3F C3E 122.28(18) . . ?
O3I C3F C3A 115.43(17) . . ?
C3E C3F C3A 122.28(17) . . ?
O2SA C3SA N2SA 125.1(2) . . ?
O1SB C3SB N1SB 123.6(2) . . ?
O1SC C3SC N1SC 123.4(2) . . ?
C4B C4A C4F 117.80(17) . . ?
C4B C4A C4G 120.81(17) . . ?
C4F C4A C4G 121.38(17) . . ?
O1SD C3SD N1SD 123.8(2) . . ?
O4H C4B C4A 122.12(16) . . ?
O4H C4B C4C 115.66(16) . . ?
C4A C4B C4C 122.21(17) . . ?
O1SE C3SE N1SE 123.2(2) . . ?
C4D C4C C4B 117.87(17) . . ?
C4D C4C C3Z 120.64(16) . . ?
C4B C4C C3Z 121.42(17) . . ?
O1SF C3SF N1SF 124.9(2) . . ?
C4C C4D C4E 122.32(17) . . ?
C4D C4E C4F 118.26(17) . . ?
C4D C4E C4Z 119.59(16) . . ?
C4F C4E C4Z 122.12(16) . . ?
O4I C4F C4E 121.31(17) . . ?
O4I C4F C4A 117.16(16) . . ?
C4E C4F C4A 121.51(17) . . ?
C3E C3Z C4C 112.79(16) . . ?
C5B C5A C5F 117.79(17) . . ?
C5B C5A C5G 120.48(16) . . ?
C5F C5A C5G 121.73(18) . . ?
O5H C5B C5C 116.35(17) . . ?
O5H C5B C5A 121.45(17) . . ?
C5C C5B C5A 122.18(17) . . ?
C5D C5C C5B 117.58(18) . . ?
C5D C5C C4Z 120.07(17) . . ?
C5B C5C C4Z 122.24(17) . . ?
C5E C5D C5C 122.63(18) . . ?
C5D C5E C5F 118.24(17) . . ?
C5D C5E C5Z 120.14(17) . . ?
C5F C5E C5Z 121.63(17) . . ?
O5I C5F C5E 115.59(16) . . ?
O5I C5F C5A 122.97(17) . . ?
C5E C5F C5A 121.44(18) . . ?
C5E C5Z C6C 115.19(16) . . ?
C6F C6A C6B 118.62(18) . . ?
C6F C6A C6G 120.17(17) . . ?
C6B C6A C6G 121.20(19) . . ?
O6H C6B C6A 116.78(17) . . ?
O6H C6B C6C 122.04(17) . . ?
C6A C6B C6C 121.14(19) . . ?
C6D C6C C6B 117.78(17) . . ?
C6D C6C C5Z 120.21(17) . . ?
C6B C6C C5Z 121.97(18) . . ?
C6C C6D C6E 123.10(18) . . ?
C6D C6E C6F 117.15(19) . . ?
C6D C6E C6Z 119.92(18) . . ?
C6F C6E C6Z 122.89(17) . . ?
O6I C6F C6A 116.13(18) . . ?
O6I C6F C6E 121.89(19) . . ?
C6A C6F C6E 121.93(17) . . ?
C1C C6Z C6E 113.33(17) . . ?
C5C C4Z C4E 111.83(16) . . ?
C3SB N1SB C2SB 119.94(19) . . ?
C3SB N1SB C1SB 121.82(19) . . ?
C2SB N1SB C1SB 118.24(18) . . ?
C3SC N1SC C1SC 121.90(18) . . ?
C3SC N1SC C2SC 119.46(17) . . ?
C1SC N1SC C2SC 118.62(17) . . ?
C3SD N1SD C1SD 122.04(19) . . ?
C3SD N1SD C2SD 119.87(19) . . ?
C1SD N1SD C2SD 118.08(19) . . ?
C3SE N1SE C1SE 119.75(18) . . ?
C3SE N1SE C2SE 121.57(18) . . ?
C1SE N1SE C2SE 118.65(18) . . ?
C3SF N1SF C2SF 121.8(2) . . ?
C3SF N1SF C1SF 120.6(2) . . ?
C2SF N1SF C1SF 117.6(2) . . ?
C3SA N2SA C2SA 121.1(2) . . ?
C3SA N2SA C1SA 121.6(2) . . ?
C2SA N2SA C1SA 117.25(19) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1SA H1SC O4I 0.98 2.5 3.372(3) 148.7 1_545
C1SD H1SM O1SD 0.98 2.64 3.458(3) 141.3 3_666
C1SF H1S5 O3I 0.98 2.64 3.560(3) 155.5 4_566
C2SA H2SB O6I 0.98 2.64 3.526(3) 151 4_565
C2SD H2S2 O2I 0.98 2.6 3.515(3) 155.6 3_656
C2SF H2S6 O1I 0.98 2.59 3.469(3) 150.1 1_545
C3SA H3SA O2SA 0.95 2.63 3.126(3) 113.2 2_545
O1H H1H O1SC 0.84 1.85 2.556(2) 141.1 4_566
O1I H1I O2H 0.84 2.01 2.842(2) 173.3 .
O2H H2H O1SF 0.84 1.86 2.676(2) 162 .
O2I H2I O3H 0.84 1.93 2.764(2) 170.1 .
O3H H3H O1SD 0.84 1.85 2.616(2) 151.6 1_545
O3I H3I O4H 0.84 1.87 2.712(2) 173.8 .
O4H H4H O1SE 0.84 1.84 2.550(2) 141.2 4_565
O4I H4I O5H 0.84 2.02 2.840(2) 166.9 .
O5H H5H O2SA 0.84 1.85 2.655(2) 160.8 .
O5I H5I O1SB 0.84 1.85 2.624(2) 152.2 1_545
O6H H6H O5I 0.84 1.93 2.761(2) 167.7 .
O6I H6I O1H 0.84 1.88 2.717(2) 176 .

####################################################################### 
# 
# 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_redeposited
_audit_block_doi                 10.5517/ccdc.csd.cc1ky5rf
_database_code_depnum_ccdc_archive 'CCDC 1458015'
_audit_update_record             
;
2016-03-14 deposited with the CCDC.
2016-06-06 downloaded from the CCDC.
;

_audit_creation_date             2016-03-14T20:22:46-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_sum            'C57.50 H64 O15'
_chemical_formula_weight         995.08

#----------------------------------------------------------------------------#
#                   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                   11.910(10)
_cell_length_b                   14.880(10)
_cell_length_c                   16.830(10)
_cell_angle_alpha                70.96(2)
_cell_angle_beta                 87.150(10)
_cell_angle_gamma                71.42(2)
_cell_volume                     2668(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_theta_min      1.263
_cell_measurement_theta_max      25
_cell_measurement_wavelength     0.7
_cell_measurement_reflns_used    9245


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

_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.11
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_F_000             1058
_exptl_crystal_description       rod-like
_exptl_crystal_colour            colorless


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

_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   none
_shelx_estimated_absorpt_T_min   0.982
_shelx_estimated_absorpt_T_max   0.991

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.7
_diffrn_radiation_source         'Elettra Synchrotron, Trieste (Italy)'
_diffrn_radiation_monochromator  Si111
_diffrn_measurement_device_type  'Dectris Pilatus 2M'
_diffrn_measurement_method       'CCD rotation images, thick slices'
_diffrn_reflns_av_unetI/netI     0.0341
_diffrn_reflns_number            9245
_diffrn_reflns_theta_min         1.263
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_full 0.94
_diffrn_measured_fraction_theta_max 0.939
_diffrn_reflns_Laue_measured_fraction_full 0.94
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_point_group_measured_fraction_full 0.94
_diffrn_reflns_point_group_measured_fraction_max 0.939
_reflns_Friedel_coverage         0
_reflns_number_total             9245
_reflns_number_gt                8523
_reflns_threshold_expression     'I > 2σ(I)'

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



_computing_data_collection       'Elettra XRD1 Data Collection SW'
_computing_structure_solution    
'SIR2011, updated version of SIR2008 (Burla et al., 2007)'
_computing_molecular_graphics    Pymol
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1836P)²+2.5608P] where P=(Fo²+2Fc²)/3'
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_coef       1.17(4)
_refine_ls_number_reflns         9245
_refine_ls_number_parameters     744
_refine_ls_number_restraints     13
_refine_ls_R_factor_all          0.1089
_refine_ls_R_factor_gt           0.1056
_refine_ls_wR_factor_ref         0.2738
_refine_ls_wR_factor_gt          0.268
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_restrained_S_all      1.097
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.649
_refine_diff_density_min         -0.724
_refine_diff_density_rms         0.151

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

_reflns_special_details          
;
The structure shows disorder in the orientation of a phenyl ring: the two 
positions were refiend at 0.4/0.6 of partial occupancy. 
three orientations were identified for an ethylacetate solvent molecules, 
refined at 0.4/0.3/0.3 of partial occupancy. 
A toluene solvent molecule and an ethylacetate solvent molecule share the 
same binding site in the calixarene cavity. The two solvent molecules were 
refined at equal partial occupancy. 

Restrains (DFIX, DANG) were applied on bond lengths and 
angles and thermal parameters (SIMU) for atoms involved in disordered 
fragments.  

The cell contained also a severely disordered solvent molecule with partial 
occupancy, that was not modelled but taken into account using the 
SQUEEZE/PLATON procedure. The residual electron density of  
37 electrons/cell found in the inner space of the crystal (corresponding 
to about 6.1% of the cell volume) can be attributed or to 0.7 toluene  
solvent molecules or to 0.8 ethylacetate solvent molecules. 
;


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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0105 0.0059 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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
C1F C 0.5627(2) 0.35600(19) 0.26478(16) 0.0226(6) Uani 1 1 d . . . . .
C2B C 0.8118(2) 0.0336(2) 0.03258(16) 0.0244(6) Uani 1 1 d . . . . .
C6E C 0.2790(2) 0.3135(2) 0.05740(16) 0.0250(6) Uani 1 1 d . . . . .
C2Z C 0.6355(2) 0.1403(2) -0.07257(17) 0.0268(6) Uani 1 1 d . . . . .
H28A H 0.5635 0.1936 -0.0671 0.032 Uiso 1 1 calc R U . A 1
H28B H 0.6158 0.0771 -0.057 0.032 Uiso 1 1 calc R U . A 1
C5B C 0.0921(2) 0.31501(19) -0.09286(16) 0.0238(6) Uani 1 1 d . . . . .
C2A C 0.8969(2) 0.0199(2) 0.09297(16) 0.0256(6) Uani 1 1 d . . . . .
C6A C 0.2019(2) 0.3105(2) 0.19568(16) 0.0270(6) Uani 1 1 d . . . . .
C4C C 0.2499(2) 0.49701(19) -0.35704(16) 0.0259(6) Uani 1 1 d . . . . .
C5D C 0.2161(2) 0.4144(2) -0.15611(16) 0.0258(6) Uani 1 1 d . . . . .
H34 H 0.2854 0.4321 -0.1535 0.031 Uiso 1 1 calc R U . . .
C2F C 0.9014(2) 0.1055(2) 0.10889(16) 0.0252(6) Uani 1 1 d . . . . .
C4E C 0.4538(2) 0.4223(2) -0.38865(16) 0.0275(6) Uani 1 1 d . . . . .
C4A C 0.2892(3) 0.4250(2) -0.47073(16) 0.0303(6) Uani 1 1 d . . . . .
C5Z C 0.2922(2) 0.2771(2) -0.01774(16) 0.0276(6) Uani 1 1 d . . . . .
H38A H 0.2928 0.2065 0.0021 0.033 Uiso 1 1 calc R U . . .
H38B H 0.3704 0.2776 -0.0405 0.033 Uiso 1 1 calc R U . . .
C6F C 0.2118(3) 0.2804(2) 0.12436(17) 0.0288(6) Uani 1 1 d . . . . .
C4F C 0.4109(3) 0.4012(2) -0.45326(16) 0.0295(6) Uani 1 1 d . . . . .
C6G C 0.1272(3) 0.2734(3) 0.26594(19) 0.0392(7) Uani 1 1 d . . . . .
H41A H 0.043 0.3051 0.2471 0.059 Uiso 1 1 calc R U . . .
H41B H 0.1424 0.2906 0.315 0.059 Uiso 1 1 calc R U . . .
H41C H 0.1477 0.2004 0.2814 0.059 Uiso 1 1 calc R U . . .
C6C C 0.3334(2) 0.40876(18) 0.13439(15) 0.0219(6) Uani 1 1 d . . . . .
C1B C 0.7612(2) 0.26936(19) 0.23876(16) 0.0229(6) Uani 1 1 d . . . . .
C6B C 0.2636(2) 0.37402(19) 0.19903(16) 0.0233(6) Uani 1 1 d . . . . .
C4B C 0.2103(2) 0.4732(2) -0.42115(16) 0.0275(6) Uani 1 1 d . . . . .
C3Z C 0.5853(2) 0.3926(2) -0.36564(17) 0.0330(7) Uani 1 1 d . . . . .
H3A H 0.6291 0.4002 -0.4177 0.04 Uiso 1 1 calc R U . . .
H3B H 0.598 0.4387 -0.3384 0.04 Uiso 1 1 calc R U . . .
C1G C 0.7049(3) 0.2437(2) 0.38951(18) 0.0304(6) Uiso 1 1 d . . . . .
H4A H 0.7107 0.2949 0.4123 0.046 Uiso 1 1 calc R U . . .
H4B H 0.7808 0.1892 0.4005 0.046 Uiso 1 1 calc R U . . .
H4C H 0.6422 0.2169 0.4165 0.046 Uiso 1 1 calc R U . . .
C5G C -0.1055(2) 0.3444(2) -0.16257(18) 0.0294(6) Uiso 1 1 d . . . . .
H5A H -0.103 0.284 -0.1152 0.044 Uiso 1 1 calc R U . . .
H5B H -0.1159 0.3332 -0.2156 0.044 Uiso 1 1 calc R U . . .
H5C H -0.1722 0.4012 -0.1579 0.044 Uiso 1 1 calc R U . . .
C2G C 0.9774(3) -0.0836(2) 0.14027(19) 0.0330(7) Uiso 1 1 d . . . . .
H7A H 1.0375 -0.107 0.1033 0.05 Uiso 1 1 calc R U . . .
H7B H 0.9306 -0.1295 0.1591 0.05 Uiso 1 1 calc R U . . .
H7C H 1.0165 -0.0817 0.1893 0.05 Uiso 1 1 calc R U . . .
C1A C 0.6757(2) 0.28967(19) 0.29653(15) 0.0231(6) Uani 1 1 d . . . . .
C4G C 0.2438(3) 0.4008(3) -0.5394(2) 0.0411(7) Uiso 1 1 d . . . . .
H9A H 0.2233 0.46 -0.5903 0.062 Uiso 1 1 calc R U . . .
H9B H 0.1731 0.381 -0.5219 0.062 Uiso 1 1 calc R U . . .
H9C H 0.3052 0.3455 -0.5512 0.062 Uiso 1 1 calc R U . . .
C1E C 0.5335(2) 0.40303(18) 0.17869(15) 0.0211(5) Uani 1 1 d . . . . .
C2C C 0.7321(2) 0.12723(19) -0.01095(15) 0.0236(6) Uani 1 1 d . . . . .
C5F C 0.0350(2) 0.44129(19) -0.22785(16) 0.0232(6) Uani 1 1 d . . . . .
C5A C 0.0090(2) 0.36701(19) -0.16102(16) 0.0238(6) Uani 1 1 d . . . . .
C2E C 0.8243(2) 0.20142(19) 0.06682(16) 0.0232(6) Uani 1 1 d . . . . .
C1C C 0.7358(2) 0.31540(19) 0.15177(16) 0.0222(6) Uani 1 1 d . . . . .
C1Z C 0.8260(2) 0.2926(2) 0.08776(16) 0.0252(6) Uani 1 1 d . . . . .
H16A H 0.8083 0.3514 0.0356 0.03 Uiso 1 1 calc R U . . .
H16B H 0.9064 0.2806 0.1107 0.03 Uiso 1 1 calc R U . . .
C6Z C 0.4091(2) 0.46981(19) 0.14334(15) 0.0235(6) Uani 1 1 d . . . . .
H17A H 0.3719 0.5084 0.1812 0.028 Uiso 1 1 calc R U . . .
H17B H 0.4134 0.5182 0.0876 0.028 Uiso 1 1 calc R U . . .
C2D C 0.7409(2) 0.20971(19) 0.00781(15) 0.0237(6) Uani 1 1 d . . . . .
H18 H 0.6875 0.2743 -0.0211 0.028 Uiso 1 1 calc R U . . .
C5C C 0.1973(2) 0.3368(2) -0.08917(16) 0.0238(6) Uani 1 1 d . . . . .
C5E C 0.1372(2) 0.46683(19) -0.22664(16) 0.0240(6) Uani 1 1 d . . . . .
C1D C 0.6221(2) 0.38145(18) 0.12452(15) 0.0215(5) Uani 1 1 d . . . . .
H21 H 0.604 0.4136 0.0657 0.026 Uiso 1 1 calc R U . . .
C4Z C 0.1660(2) 0.5454(2) -0.30062(17) 0.0275(6) Uani 1 1 d . . . . .
H22A H 0.203 0.5848 -0.2795 0.033 Uiso 1 1 calc R U . . .
H22B H 0.0917 0.592 -0.3337 0.033 Uiso 1 1 calc R U . . .
C4D C 0.3719(2) 0.4707(2) -0.34183(16) 0.0267(6) Uani 1 1 d . . . . .
H23 H 0.4003 0.4863 -0.2979 0.032 Uiso 1 1 calc R U . . .
C6D C 0.3385(2) 0.37781(19) 0.06437(15) 0.0235(6) Uani 1 1 d . . . . .
H24 H 0.3845 0.4014 0.0194 0.028 Uiso 1 1 calc R U . . .
O2H O 0.98201(18) 0.09456(17) 0.17008(13) 0.0349(5) Uani 1 1 d . . . . .
H1 H 1.0488 0.0567 0.1638 0.052 Uiso 1 1 calc R U . . .
O2I O 0.80206(19) -0.04903(14) 0.01608(13) 0.0326(5) Uani 1 1 d . . . . .
H2 H 0.7974 -0.037 -0.0362 0.049 Uiso 1 1 calc R U . . .
O4H O 0.48919(19) 0.35350(17) -0.50157(12) 0.0386(6) Uani 1 1 d . . . . .
H5 H 0.5511 0.3143 -0.4719 0.058 Uiso 1 1 calc R U . . .
O4I O 0.08991(18) 0.49612(19) -0.43684(13) 0.0388(6) Uani 1 1 d . . . . .
H6 H 0.0565 0.4872 -0.3911 0.058 Uiso 1 1 calc R U . . .
O5H O -0.04245(17) 0.48832(15) -0.29882(12) 0.0291(5) Uani 1 1 d . . . . .
H7 H -0.1093 0.5187 -0.2857 0.044 Uiso 1 1 calc R U . . .
O5I O 0.06780(17) 0.23909(14) -0.02828(12) 0.0295(5) Uani 1 1 d . . . . .
H8 H 0.1053 0.1834 -0.0338 0.044 Uiso 1 1 calc R U . . .
O6H O 0.1543(3) 0.2137(2) 0.12301(15) 0.0483(7) Uani 1 1 d . . . . .
H9 H 0.1173 0.2333 0.0761 0.073 Uiso 1 1 calc R U . . .
O6I O 0.25764(16) 0.40196(15) 0.27066(11) 0.0285(5) Uani 1 1 d . . . . .
H10 H 0.3251 0.4008 0.2842 0.043 Uiso 1 1 calc R U . . .
O1H O 0.47685(16) 0.37711(16) 0.32085(11) 0.0283(5) Uani 1 1 d . . . . .
H11 H 0.5045 0.3427 0.3703 0.042 Uiso 1 1 calc R U . . .
O1I O 0.87163(16) 0.20459(15) 0.27012(12) 0.0290(5) Uani 1 1 d . . . . .
H12 H 0.9058 0.1804 0.2333 0.044 Uiso 1 1 calc R U . . .
C7A C 0.6621(5) -0.0987(4) 0.2367(4) 0.0446(16) Uani 0.5 1 d G . P B 1
C7B C 0.5659(6) -0.0388(6) 0.1796(5) 0.070(3) Uani 0.5 1 d G . P B 1
H1B H 0.5235 -0.0689 0.1555 0.084 Uiso 0.5 1 calc R U P B 1
C7C C 0.5317(8) 0.0650(6) 0.1577(6) 0.22(2) Uani 0.5 1 d G . P B 1
H1C H 0.4659 0.106 0.1187 0.267 Uiso 0.5 1 calc R U P B 1
C7D C 0.5937(8) 0.1090(4) 0.1930(6) 0.078(6) Uani 0.5 1 d G . P B 1
H1D H 0.5703 0.18 0.1781 0.094 Uiso 0.5 1 calc R U P B 1
C7E C 0.6899(6) 0.0491(4) 0.2502(5) 0.062(2) Uani 0.5 1 d G . P B 1
H1E H 0.7323 0.0792 0.2743 0.074 Uiso 0.5 1 calc R U P B 1
C7F C 0.7241(5) -0.0547(4) 0.2720(4) 0.0557(19) Uani 0.5 1 d G . P B 1
H1F H 0.7899 -0.0956 0.3111 0.067 Uiso 0.5 1 calc R U P B 1
C7G C 0.6961(9) -0.2139(11) 0.2607(8) 0.038(3) Uani 0.5 1 d . . P B 1
H1G1 H 0.765 -0.2462 0.3012 0.057 Uiso 0.5 1 calc R U P B 1
H1G2 H 0.6291 -0.2355 0.2861 0.057 Uiso 0.5 1 calc R U P B 1
H1G3 H 0.7156 -0.2333 0.2101 0.057 Uiso 0.5 1 calc R U P B 1
O2AG O 0.6121(5) -0.0346(4) 0.2151(4) 0.0522(14) Uani 0.5 1 d . . P C 2
O1AG O 0.4289(7) 0.0557(5) 0.1646(6) 0.085(2) Uani 0.5 1 d . . P C 2
C3AG C 0.5933(10) -0.1246(7) 0.2127(7) 0.078(3) Uani 0.5 1 d . . P C 2
H3AA H 0.5923 -0.1251 0.1541 0.093 Uiso 0.5 1 calc R U P C 2
H3AB H 0.5167 -0.1292 0.2363 0.093 Uiso 0.5 1 calc R U P C 2
C1AG C 0.5584(15) 0.1360(11) 0.1940(9) 0.063(3) Uani 0.5 1 d . . P C 2
H1AA H 0.6447 0.1163 0.2027 0.094 Uiso 0.5 1 calc R U P C 2
H1AB H 0.5304 0.1977 0.1457 0.094 Uiso 0.5 1 calc R U P C 2
H1AC H 0.5209 0.1476 0.2445 0.094 Uiso 0.5 1 calc R U P C 2
C2AG C 0.5272(8) 0.0563(7) 0.1779(8) 0.052(2) Uani 0.5 1 d . . P C 2
C4AG C 0.692(3) -0.2084(17) 0.2636(18) 0.116(10) Uani 0.5 1 d . . P C 2
H4AA H 0.6832 -0.2718 0.264 0.175 Uiso 0.5 1 calc R U P C 2
H4AB H 0.767 -0.2027 0.2395 0.175 Uiso 0.5 1 calc R U P C 2
H4AC H 0.6917 -0.2068 0.3213 0.175 Uiso 0.5 1 calc R U P C 2
O3I O 0.7122(4) 0.2364(5) -0.4250(2) 0.0345(10) Uani 0.6 1 d . . P D 1
H2A H 0.7757 0.2493 -0.4377 0.052 Uiso 0.6 1 calc R U P D 1
O3H O 0.7907(3) -0.0019(2) -0.1523(2) 0.0253(7) Uani 0.6 1 d . . P D 1
H2B H 0.7784 -0.0409 -0.175 0.038 Uiso 0.6 1 calc R U P D 1
C3A C 0.7528(4) 0.1177(4) -0.2885(3) 0.0242(9) Uani 0.6 1 d . . P D 1
C3B C 0.6999(5) 0.2168(5) -0.3400(3) 0.0244(11) Uani 0.6 1 d . . P D 1
C3F C 0.7374(4) 0.0966(4) -0.2028(3) 0.0214(9) Uani 0.6 1 d . . P D 1
C3E C 0.6691(7) 0.1688(6) -0.1695(5) 0.0219(17) Uani 0.6 1 d . . P D 1
C3G C 0.8190(6) 0.0370(4) -0.3246(3) 0.0439(16) Uani 0.6 1 d . . P D 1
H2G1 H 0.8205 0.0664 -0.3857 0.066 Uiso 0.6 1 calc R U P D 1
H2G2 H 0.9005 0.006 -0.2995 0.066 Uiso 0.6 1 calc R U P D 1
H2G3 H 0.7793 -0.0141 -0.3119 0.066 Uiso 0.6 1 calc R U P D 1
O3BI O 0.6861(8) 0.2081(7) -0.4167(6) 0.050(3) Uiso 0.4 1 d . . P D 2
H2AA H 0.6598 0.2703 -0.4418 0.075 Uiso 0.4 1 calc R U P D 2
O3BH O 0.7310(6) -0.0182(4) -0.1342(4) 0.0382(13) Uiso 0.4 1 d . . P D 2
H2BA H 0.788 -0.0284 -0.1014 0.057 Uiso 0.4 1 calc R U P D 2
C3BA C 0.7156(9) 0.0937(7) -0.2757(6) 0.031(2) Uiso 0.4 1 d . . P D 2
C3BB C 0.6811(9) 0.1893(8) -0.3317(7) 0.031(3) Uiso 0.4 1 d . . P D 2
C3BF C 0.7022(8) 0.0783(6) -0.1911(5) 0.026(2) Uiso 0.4 1 d . . P D 2
C3BG C 0.7617(10) 0.0050(8) -0.3069(7) 0.050(2) Uiso 0.4 1 d . . P D 2
H2G4 H 0.7822 -0.0573 -0.2588 0.075 Uiso 0.4 1 calc R U P D 2
H2G5 H 0.7003 0.0056 -0.3439 0.075 Uiso 0.4 1 calc R U P D 2
H2G6 H 0.8325 0.0092 -0.3382 0.075 Uiso 0.4 1 calc R U P D 2
C3BE C 0.6522(12) 0.1579(10) -0.1573(9) 0.020(3) Uiso 0.4 1 d . . P D 2
C3C C 0.6348(2) 0.2856(2) -0.30677(17) 0.0330(7) Uani 1 1 d . . . . .
C3D C 0.6200(2) 0.2616(2) -0.22069(17) 0.0268(6) Uani 1 1 d . . . . .
H2D H 0.5745 0.3121 -0.1985 0.032 Uiso 1 1 calc R U . D 1
C1AE C 0.8855(13) -0.0198(11) 0.4747(9) 0.078(3) Uiso 0.4 1 d . . P E 1
H1A1 H 0.8548 -0.007 0.4177 0.117 Uiso 0.4 1 calc R U P E 1
H1A2 H 0.8191 -0.0057 0.5104 0.117 Uiso 0.4 1 calc R U P E 1
H1A3 H 0.9333 0.0237 0.4724 0.117 Uiso 0.4 1 calc R U P E 1
C2AE C 0.9594(8) -0.1251(7) 0.5099(6) 0.048(2) Uiso 0.4 1 d . . P E 1
C3AE C 1.0289(12) -0.2650(11) 0.4684(9) 0.069(3) Uiso 0.4 1 d . . P E 1
H3A1 H 0.9925 -0.3065 0.5136 0.083 Uiso 0.4 1 calc R U P E 1
H3A2 H 1.1106 -0.2762 0.4884 0.083 Uiso 0.4 1 calc R U P E 1
C4AE C 1.0315(14) -0.2949(10) 0.3846(10) 0.050(3) Uiso 0.4 1 d . . P E 1
H4A1 H 1.0779 -0.3658 0.3969 0.075 Uiso 0.4 1 calc R U P E 1
H4A2 H 0.9502 -0.2836 0.3655 0.075 Uiso 0.4 1 calc R U P E 1
H4A3 H 1.0679 -0.2534 0.3404 0.075 Uiso 0.4 1 calc R U P E 1
O1AE O 1.0121(7) -0.1695(6) 0.5771(5) 0.0671(19) Uiso 0.4 1 d . . P E 1
O2AE O 0.9638(7) -0.1662(6) 0.4488(5) 0.0606(18) Uiso 0.4 1 d . . P E 1
C1AF C 0.826(2) -0.0523(19) 0.4701(16) 0.101(6) Uiso 0.3 1 d . . P F 2
H1A4 H 0.7972 -0.0227 0.5144 0.152 Uiso 0.3 1 calc R U P F 2
H1A5 H 0.8961 -0.0337 0.4472 0.152 Uiso 0.3 1 calc R U P F 2
H1A6 H 0.7639 -0.027 0.4251 0.152 Uiso 0.3 1 calc R U P F 2
C2AF C 0.852(2) -0.1383(17) 0.4979(14) 0.090(5) Uiso 0.3 1 d . . P F 2
H2A1 H 0.7801 -0.1526 0.5233 0.109 Uiso 0.3 1 calc R U P F 2
H2A2 H 0.911 -0.1592 0.5452 0.109 Uiso 0.3 1 calc R U P F 2
C3AF C 1.0084(12) -0.2249(11) 0.4273(10) 0.046(3) Uiso 0.3 1 d . . P F 2
C4AF C 1.064(2) -0.2894(12) 0.3763(13) 0.043(4) Uiso 0.3 1 d . . P F 2
H4A4 H 1.0032 -0.3071 0.3534 0.065 Uiso 0.3 1 calc R U P F 2
H4A5 H 1.1028 -0.2532 0.3299 0.065 Uiso 0.3 1 calc R U P F 2
H4A6 H 1.1233 -0.3506 0.4116 0.065 Uiso 0.3 1 calc R U P F 2
O1AF O 0.9004(9) -0.2097(8) 0.4485(7) 0.064(2) Uiso 0.3 1 d . . P F 2
O2AF O 1.0738(11) -0.1964(11) 0.4602(8) 0.068(3) Uiso 0.3 1 d . . P F 2
C1AH C 1.067(4) -0.299(2) 0.396(3) 0.106(14) Uiso 0.3 1 d D U P G 3
H1A7 H 1.0081 -0.3106 0.3655 0.159 Uiso 0.3 1 calc R U P G 3
H1A8 H 1.1409 -0.3069 0.3659 0.159 Uiso 0.3 1 calc R U P G 3
H1A9 H 1.0834 -0.3473 0.4529 0.159 Uiso 0.3 1 calc R U P G 3
C2AH C 1.021(3) -0.1943(19) 0.4000(11) 0.143(12) Uiso 0.3 1 d D U P G 3
C3AH C 0.813(2) -0.0487(18) 0.3966(19) 0.118(8) Uiso 0.3 1 d D U P G 3
H3A3 H 0.7718 0.0041 0.3442 0.141 Uiso 0.3 1 calc R U P G 3
H3A4 H 0.8629 -0.0216 0.4214 0.141 Uiso 0.3 1 calc R U P G 3
C4AH C 0.722(6) -0.074(5) 0.458(5) 0.38(5) Uiso 0.3 1 d D U P G 3
H4A7 H 0.6735 -0.014 0.4696 0.572 Uiso 0.3 1 calc R U P G 3
H4A8 H 0.6716 -0.1 0.4328 0.572 Uiso 0.3 1 calc R U P G 3
H4A9 H 0.7628 -0.1257 0.5099 0.572 Uiso 0.3 1 calc R U P G 3
O1AH O 0.8907(19) -0.1386(17) 0.3756(15) 0.146(7) Uiso 0.3 1 d D U P G 3
O2AH O 1.0754(14) -0.1575(13) 0.4341(10) 0.090(4) Uiso 0.3 1 d D U P G 3



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1F O1H 1.388(3) . ?
C1F C1E 1.394(4) . ?
C1F C1A 1.398(4) . ?
C2B O2I 1.386(4) . ?
C2B C2A 1.391(4) . ?
C2B C2C 1.392(4) . ?
C6E C6D 1.395(4) . ?
C6E C6F 1.398(4) . ?
C6E C5Z 1.513(4) . ?
C2Z C3BE 1.379(14) . ?
C2Z C2C 1.511(4) . ?
C2Z C3E 1.611(8) . ?
C5B O5I 1.385(3) . ?
C5B C5A 1.393(4) . ?
C5B C5C 1.399(4) . ?
C2A C2F 1.402(4) . ?
C2A C2G 1.503(4) . ?
C6A C6B 1.385(4) . ?
C6A C6F 1.400(4) . ?
C6A C6G 1.509(4) . ?
C4C C4B 1.385(4) . ?
C4C C4D 1.392(4) . ?
C4C C4Z 1.520(4) . ?
C5D C5E 1.393(4) . ?
C5D C5C 1.394(4) . ?
C2F O2H 1.378(3) . ?
C2F C2E 1.397(4) . ?
C4E C4F 1.386(4) . ?
C4E C4D 1.392(4) . ?
C4E C3Z 1.519(4) . ?
C4A C4F 1.400(4) . ?
C4A C4B 1.406(4) . ?
C4A C4G 1.488(5) . ?
C5Z C5C 1.520(4) . ?
C6F O6H 1.380(4) . ?
C4F O4H 1.384(3) . ?
C6C C6D 1.390(4) . ?
C6C C6B 1.399(4) . ?
C6C C6Z 1.512(4) . ?
C1B O1I 1.366(3) . ?
C1B C1C 1.401(4) . ?
C1B C1A 1.403(4) . ?
C6B O6I 1.390(3) . ?
C4B O4I 1.382(4) . ?
C3Z C3C 1.515(4) . ?
C1G C1A 1.497(4) . ?
C5G C5A 1.509(4) . ?
C1E C1D 1.388(4) . ?
C1E C6Z 1.517(3) . ?
C2C C2D 1.398(4) . ?
C5F O5H 1.386(3) . ?
C5F C5E 1.389(4) . ?
C5F C5A 1.398(4) . ?
C2E C2D 1.388(4) . ?
C2E C1Z 1.515(4) . ?
C1C C1D 1.388(4) . ?
C1C C1Z 1.524(3) . ?
C5E C4Z 1.516(4) . ?
C7A C7B 1.39 . ?
C7A C7F 1.39 . ?
C7A C7G 1.546(16) . ?
C7B C7C 1.39 . ?
C7C C7D 1.39 . ?
C7D C7E 1.39 . ?
C7E C7F 1.39 . ?
O2AG C2AG 1.373(11) . ?
O2AG C3AG 1.440(11) . ?
O1AG C2AG 1.207(11) . ?
C3AG C4AG 1.46(3) . ?
C1AG C2AG 1.455(16) . ?
O3I C3B 1.374(7) . ?
O3H C3F 1.386(5) . ?
C3A C3F 1.389(7) . ?
C3A C3B 1.397(8) . ?
C3A C3G 1.502(6) . ?
C3B C3C 1.337(6) . ?
C3F C3E 1.385(9) . ?
C3E C3D 1.322(9) . ?
O3BI C3BB 1.368(16) . ?
O3BH C3BF 1.385(10) . ?
C3BA C3BB 1.368(14) . ?
C3BA C3BF 1.376(13) . ?
C3BA C3BG 1.511(14) . ?
C3BB C3C 1.548(12) . ?
C3BF C3BE 1.427(17) . ?
C3BE C3D 1.502(14) . ?
C3C C3D 1.391(4) . ?
C1AE C2AE 1.465(17) . ?
C2AE O1AE 1.195(12) . ?
C2AE O2AE 1.349(12) . ?
C3AE O2AE 1.361(16) . ?
C3AE C4AE 1.61(2) . ?
C1AF C2AF 1.15(3) . ?
C2AF O1AF 1.51(2) . ?
C3AF O2AF 1.224(18) . ?
C3AF O1AF 1.287(17) . ?
C3AF C4AF 1.47(2) . ?
C1AH C2AH 1.501(19) . ?
C2AH O2AH 1.231(18) . ?
C2AH O1AH 1.51(4) . ?
C3AH O1AH 1.502(18) . ?
C3AH C4AH 1.50(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1H C1F C1E 118.8(2) . . ?
O1H C1F C1A 119.0(2) . . ?
C1E C1F C1A 122.3(2) . . ?
O2I C2B C2A 119.4(2) . . ?
O2I C2B C2C 117.6(2) . . ?
C2A C2B C2C 123.0(3) . . ?
C6D C6E C6F 117.3(2) . . ?
C6D C6E C5Z 121.0(2) . . ?
C6F C6E C5Z 121.6(3) . . ?
C3BE C2Z C2C 122.1(6) . . ?
C2C C2Z C3E 114.5(4) . . ?
O5I C5B C5A 117.4(2) . . ?
O5I C5B C5C 120.5(2) . . ?
C5A C5B C5C 122.1(2) . . ?
C2B C2A C2F 117.3(2) . . ?
C2B C2A C2G 120.5(3) . . ?
C2F C2A C2G 122.2(3) . . ?
C6B C6A C6F 117.5(2) . . ?
C6B C6A C6G 122.1(3) . . ?
C6F C6A C6G 120.3(3) . . ?
C4B C4C C4D 117.9(2) . . ?
C4B C4C C4Z 122.6(3) . . ?
C4D C4C C4Z 119.4(3) . . ?
C5E C5D C5C 122.5(3) . . ?
O2H C2F C2E 118.7(3) . . ?
O2H C2F C2A 119.0(2) . . ?
C2E C2F C2A 122.3(3) . . ?
C4F C4E C4D 118.1(3) . . ?
C4F C4E C3Z 123.0(3) . . ?
C4D C4E C3Z 119.0(3) . . ?
C4F C4A C4B 117.7(3) . . ?
C4F C4A C4G 121.6(3) . . ?
C4B C4A C4G 120.7(3) . . ?
C6E C5Z C5C 116.0(2) . . ?
O6H C6F C6E 120.3(3) . . ?
O6H C6F C6A 117.3(2) . . ?
C6E C6F C6A 122.4(3) . . ?
O4H C4F C4E 120.0(3) . . ?
O4H C4F C4A 118.1(3) . . ?
C4E C4F C4A 121.9(3) . . ?
C6D C6C C6B 117.4(2) . . ?
C6D C6C C6Z 120.9(2) . . ?
C6B C6C C6Z 121.5(2) . . ?
O1I C1B C1C 120.7(2) . . ?
O1I C1B C1A 117.8(2) . . ?
C1C C1B C1A 121.5(2) . . ?
C6A C6B O6I 118.1(2) . . ?
C6A C6B C6C 122.7(2) . . ?
O6I C6B C6C 119.2(2) . . ?
O4I C4B C4C 119.6(2) . . ?
O4I C4B C4A 118.4(3) . . ?
C4C C4B C4A 121.9(3) . . ?
C3C C3Z C4E 112.4(2) . . ?
C1F C1A C1B 118.0(2) . . ?
C1F C1A C1G 120.6(2) . . ?
C1B C1A C1G 121.3(2) . . ?
C1D C1E C1F 117.2(2) . . ?
C1D C1E C6Z 120.0(2) . . ?
C1F C1E C6Z 122.7(2) . . ?
C2B C2C C2D 117.0(2) . . ?
C2B C2C C2Z 122.4(2) . . ?
C2D C2C C2Z 120.5(2) . . ?
O5H C5F C5E 119.2(2) . . ?
O5H C5F C5A 118.4(2) . . ?
C5E C5F C5A 122.4(2) . . ?
C5B C5A C5F 117.7(2) . . ?
C5B C5A C5G 121.2(2) . . ?
C5F C5A C5G 121.1(2) . . ?
C2D C2E C2F 117.4(2) . . ?
C2D C2E C1Z 120.8(2) . . ?
C2F C2E C1Z 121.7(2) . . ?
C1D C1C C1B 117.5(2) . . ?
C1D C1C C1Z 120.0(2) . . ?
C1B C1C C1Z 122.5(2) . . ?
C2E C1Z C1C 111.7(2) . . ?
C6C C6Z C1E 111.3(2) . . ?
C2E C2D C2C 123.0(2) . . ?
C5D C5C C5B 117.6(2) . . ?
C5D C5C C5Z 119.6(2) . . ?
C5B C5C C5Z 122.8(2) . . ?
C5F C5E C5D 117.6(2) . . ?
C5F C5E C4Z 121.8(2) . . ?
C5D C5E C4Z 120.5(3) . . ?
C1E C1D C1C 123.5(2) . . ?
C5E C4Z C4C 111.1(2) . . ?
C4E C4D C4C 122.4(3) . . ?
C6C C6D C6E 122.7(2) . . ?
C7B C7A C7F 120 . . ?
C7B C7A C7G 118.5(6) . . ?
C7F C7A C7G 121.5(6) . . ?
C7C C7B C7A 120 . . ?
C7B C7C C7D 120 . . ?
C7E C7D C7C 120 . . ?
C7D C7E C7F 120 . . ?
C7E C7F C7A 120 . . ?
C2AG O2AG C3AG 119.1(7) . . ?
O2AG C3AG C4AG 106.2(13) . . ?
O1AG C2AG O2AG 117.3(9) . . ?
O1AG C2AG C1AG 127.1(10) . . ?
O2AG C2AG C1AG 110.2(9) . . ?
C3F C3A C3B 116.8(4) . . ?
C3F C3A C3G 121.6(4) . . ?
C3B C3A C3G 121.6(4) . . ?
C3C C3B O3I 123.1(5) . . ?
C3C C3B C3A 120.2(5) . . ?
O3I C3B C3A 116.5(5) . . ?
C3E C3F O3H 121.6(5) . . ?
C3E C3F C3A 122.1(5) . . ?
O3H C3F C3A 116.3(4) . . ?
C3D C3E C3F 119.0(6) . . ?
C3D C3E C2Z 118.9(5) . . ?
C3F C3E C2Z 121.7(6) . . ?
C3BB C3BA C3BF 119.8(9) . . ?
C3BB C3BA C3BG 120.2(9) . . ?
C3BF C3BA C3BG 119.9(8) . . ?
O3BI C3BB C3BA 121.9(10) . . ?
O3BI C3BB C3C 113.5(8) . . ?
C3BA C3BB C3C 124.6(9) . . ?
C3BA C3BF O3BH 120.4(8) . . ?
C3BA C3BF C3BE 123.3(9) . . ?
O3BH C3BF C3BE 116.3(9) . . ?
C2Z C3BE C3BF 122.2(10) . . ?
C2Z C3BE C3D 122.8(10) . . ?
C3BF C3BE C3D 115.0(10) . . ?
C3B C3C C3D 121.4(4) . . ?
C3B C3C C3Z 117.3(3) . . ?
C3D C3C C3Z 121.1(3) . . ?
C3D C3C C3BB 110.6(5) . . ?
C3Z C3C C3BB 127.0(5) . . ?
C3E C3D C3C 120.4(4) . . ?
C3C C3D C3BE 126.4(6) . . ?
O1AE C2AE O2AE 123.6(9) . . ?
O1AE C2AE C1AE 129.9(11) . . ?
O2AE C2AE C1AE 106.5(9) . . ?
O2AE C3AE C4AE 107.6(11) . . ?
C2AE O2AE C3AE 116.3(9) . . ?
C1AF C2AF O1AF 125(2) . . ?
O2AF C3AF O1AF 118.7(13) . . ?
O2AF C3AF C4AF 117.1(16) . . ?
O1AF C3AF C4AF 123.4(15) . . ?
C3AF O1AF C2AF 118.4(13) . . ?
O2AH C2AH C1AH 125(3) . . ?
O2AH C2AH O1AH 118(2) . . ?
C1AH C2AH O1AH 117(2) . . ?
O1AH C3AH C4AH 112(3) . . ?
C3AH O1AH C2AH 128(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
C1B C1C C1Z C2E 85.7(3) . . . . ?
C1C C1Z C2E C2F -94.1(3) . . . . ?
C2B C2C C2Z C3E -95.9(4) . . . . ?
C2C C2Z C3E C3F 80.8(8) . . . . ?
C3B C3C C3Z C4E 103.8(5) . . . . ?
C3C C3Z C4E C4F -84.3(3) . . . . ?
C4B C4C C4Z C5E 86.2(3) . . . . ?
C4C C4Z C5E C5F -96.4(3) . . . . ?
C5B C5C C5Z C6E -89.2(3) . . . . ?
C5C C5Z C6E C6F 88.0(3) . . . . ?
C6B C6C C6Z C1E 91.6(3) . . . . ?
C6C C6Z C1E C1F -84.6(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O4H H5 O3BI 0.84 1.88 2.702(10) 167.9 .
O4I H6 O5H 0.84 1.9 2.733(3) 169.4 .
O6H H9 O5I 0.84 1.85 2.659(3) 162.3 .
O6I H10 O1H 0.84 1.83 2.658(3) 171 .
O3BI H2AA O4H 0.84 2.11 2.702(10) 126.9 .
O3BH H2BA O2I 0.84 1.91 2.556(7) 133.2 .
O2H H1 O3H 0.84 1.85 2.670(4) 164.1 2_755
O2H H1 O3BH 0.84 2.56 3.333(8) 153.4 2_755
O2I H2 O3H 0.84 1.85 2.688(4) 175.6 .
O2I H2 O3BH 0.84 1.76 2.556(7) 156.4 .
O4H H5 O3I 0.84 1.94 2.770(5) 167.1 .
O4H H5 O3BI 0.84 1.88 2.702(10) 167.9 .
O4I H6 O5H 0.84 1.9 2.733(3) 169.4 .
O5H H7 O6I 0.84 1.84 2.679(3) 172.5 2_565
O5I H8 O2I 0.84 1.88 2.702(3) 165.2 2_655
O6H H9 O5I 0.84 1.85 2.659(3) 162.3 .
O6I H10 O1H 0.84 1.83 2.658(3) 171 .
O1H H11 O4H 0.84 2.21 2.899(3) 139.5 1_556
O1I H12 O2H 0.84 1.91 2.730(3) 165.6 .
O3H H2B O6H 0.84 2.3 2.882(5) 126.3 2_655
O3BI H2AA O4H 0.84 2.11 2.702(10) 126.9 .
O3BH H2BA O2I 0.84 1.91 2.556(7) 133.2 .
C1AE H1A3 O1AE 0.98 2.34 3.265(18) 156.5 2_756
C3AE H3A1 O4I 0.99 2.64 3.237(15) 118.6 1_646
C3AE H3A2 O3I 0.99 2.47 3.261(15) 136.5 2_755
C1AH H1A9 O4I 0.98 2.44 3.36(4) 155.4 1_646
O2H H1 O3H 0.84 1.85 2.670(4) 164.1 2_755
O2H H1 O3BH 0.84 2.56 3.333(8) 153.4 2_755
O2I H2 O3H 0.84 1.85 2.688(4) 175.6 .
O2I H2 O3BH 0.84 1.76 2.556(7) 156.4 .
O4H H5 O3I 0.84 1.94 2.770(5) 167.1 .
O4H H5 O3BI 0.84 1.88 2.702(10) 167.9 .
O4I H6 O5H 0.84 1.9 2.733(3) 169.4 .
O5H H7 O6I 0.84 1.84 2.679(3) 172.5 2_565
O5I H8 O2I 0.84 1.88 2.702(3) 165.2 2_655
O6H H9 O5I 0.84 1.85 2.659(3) 162.3 .
O6I H10 O1H 0.84 1.83 2.658(3) 171 .
O1H H11 O4H 0.84 2.21 2.899(3) 139.5 1_556
O1I H12 O2H 0.84 1.91 2.730(3) 165.6 .
O3H H2B O6H 0.84 2.3 2.882(5) 126.3 2_655
O3BI H2AA O4H 0.84 2.11 2.702(10) 126.9 .
O3BH H2BA O2I 0.84 1.91 2.556(7) 133.2 .
C1AE H1A3 O1AE 0.98 2.34 3.265(18) 156.5 2_756
C3AE H3A1 O4I 0.99 2.64 3.237(15) 118.6 1_646
C3AE H3A2 O3I 0.99 2.47 3.261(15) 136.5 2_755
C1AH H1A9 O4I 0.98 2.44 3.36(4) 155.4 1_646





# END of CIF
