# 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_for_sub
_audit_block_doi                 10.5517/cc1k2k9h
_database_code_depnum_ccdc_archive 'CCDC 1432426'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1016/j.jorganchem.2016.02.015 2016
_audit_update_record             
;
2015-10-20 deposited with the CCDC.
2016-04-14 downloaded from the CCDC.
;

_audit_creation_date             2015-10-20T17:58:29-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_sum            'C89.90 H138.60 F6.60 N2 O9.20'
_chemical_formula_weight         1520.02

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

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x, -y, -z+1/2'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x, y, z-1/2'
'x-1/2, -y-1/2, z'
_symmetry_cell_setting           orthorhombic
_cell_length_a                   23.220(1)
_cell_length_b                   24.47(2)
_cell_length_c                   32.460(1)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     18444(18)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    16926
_cell_measurement_theta_max      25
_cell_measurement_theta_min      1.191

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

_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.095
_exptl_crystal_F_000             6600
_exptl_crystal_colour            colorless
_exptl_crystal_description       block


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

_exptl_absorpt_coefficient_mu    0.074
_exptl_absorpt_correction_type   none
_shelx_estimated_absorpt_T_min   0.991
_shelx_estimated_absorpt_T_max   0.996

#----------------------------------------------------------------------------#
#                   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     0.0417
_diffrn_reflns_number            16926
_diffrn_reflns_theta_min         1.191
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_full        24.835
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_reflns_Friedel_coverage         0
_reflns_number_total             16926
_reflns_number_gt                9565
_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)+(0.2000P)²] 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       0.0022(4)
_refine_ls_number_reflns         16926
_refine_ls_number_parameters     1046
_refine_ls_number_restraints     23
_refine_ls_R_factor_all          0.1831
_refine_ls_R_factor_gt           0.1298
_refine_ls_wR_factor_ref         0.4113
_refine_ls_wR_factor_gt          0.3666
_refine_ls_goodness_of_fit_ref   1.437
_refine_ls_restrained_S_all      1.441
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.001
_refine_diff_density_max         0.699
_refine_diff_density_min         -0.502
_refine_diff_density_rms         0.115

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


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

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 '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'
F F 0.017 0.01 '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 0.4401(2) 0.3818(2) 0.22766(16) 0.0614(12) Uani 1 1 d . . . . .
C1B C 0.4759(2) 0.3672(2) 0.26054(15) 0.0605(12) Uani 1 1 d . . . . .
H1B H 0.5161 0.3637 0.2559 0.073 Uiso 1 1 calc R U . . .
C1C C 0.4542(2) 0.3577(2) 0.30003(15) 0.0583(12) Uani 1 1 d . . . . .
C1D C 0.3967(2) 0.36476(19) 0.30658(15) 0.0566(11) Uani 1 1 d . . . . .
C1E C 0.3583(2) 0.3794(2) 0.27550(16) 0.0596(12) Uani 1 1 d . . . . .
C1F C 0.3826(2) 0.3879(2) 0.23620(16) 0.0627(13) Uani 1 1 d . . . . .
H1F H 0.3577 0.3985 0.2144 0.075 Uiso 1 1 calc R U . . .
C1H C 0.3696(2) 0.4047(2) 0.37007(17) 0.0682(14) Uani 1 1 d . . . . .
H1H1 H 0.3464 0.432 0.355 0.082 Uiso 1 1 calc R U . . .
H1H2 H 0.4086 0.42 0.3743 0.082 Uiso 1 1 calc R U . . .
C1I C 0.3420(2) 0.3933(2) 0.41148(17) 0.0658(13) Uani 1 1 d . . . . .
C1N C 0.4638(2) 0.3904(2) 0.18388(17) 0.0715(14) Uani 1 1 d . . . . .
C1O C 0.4500(3) 0.4483(3) 0.1698(2) 0.0860(17) Uani 1 1 d . . . . .
H1O1 H 0.4683 0.4745 0.1885 0.129 Uiso 1 1 calc R U . . .
H1O2 H 0.4082 0.4538 0.1701 0.129 Uiso 1 1 calc R U . . .
H1O3 H 0.4647 0.4537 0.1418 0.129 Uiso 1 1 calc R U . . .
C1P C 0.4329(3) 0.3492(3) 0.15556(18) 0.0842(17) Uani 1 1 d . . . . .
H1P1 H 0.4498 0.3508 0.1279 0.126 Uiso 1 1 calc R U . . .
H1P2 H 0.3919 0.3583 0.154 0.126 Uiso 1 1 calc R U . . .
H1P3 H 0.4374 0.3122 0.1667 0.126 Uiso 1 1 calc R U . . .
C1Q C 0.5267(3) 0.3806(3) 0.18081(19) 0.0811(17) Uani 1 1 d . . . . .
H1Q1 H 0.547 0.4044 0.2002 0.122 Uiso 1 1 calc R U . . .
H1Q2 H 0.5397 0.3885 0.1527 0.122 Uiso 1 1 calc R U . . .
H1Q3 H 0.535 0.3423 0.1874 0.122 Uiso 1 1 calc R U . . .
C1Z C 0.2946(2) 0.3839(2) 0.28240(17) 0.0615(12) Uani 1 1 d . . . . .
H1Z1 H 0.2778 0.4075 0.2607 0.074 Uiso 1 1 calc R U . . .
H1Z2 H 0.2876 0.4018 0.3093 0.074 Uiso 1 1 calc R U . . .
C2A C 0.2419(2) 0.2451(2) 0.24390(15) 0.0593(12) Uani 1 1 d . . . . .
C2B C 0.2685(2) 0.2957(2) 0.24710(16) 0.0598(12) Uani 1 1 d . . . . .
H2B H 0.2906 0.3085 0.2244 0.072 Uiso 1 1 calc R U . . .
C2C C 0.26454(19) 0.32870(19) 0.28183(16) 0.0566(12) Uani 1 1 d . . . . .
C2D C 0.23209(19) 0.30968(19) 0.31506(16) 0.0562(12) Uani 1 1 d . . . . .
C2E C 0.20421(19) 0.2592(2) 0.31312(16) 0.0577(12) Uani 1 1 d . . . . .
C2F C 0.2105(2) 0.2276(2) 0.27786(16) 0.0603(12) Uani 1 1 d . . . . .
H2F H 0.1927 0.1926 0.2769 0.072 Uiso 1 1 calc R U . . .
C2H C 0.1802(2) 0.3760(2) 0.35494(18) 0.0673(14) Uani 1 1 d . . . . .
H2H1 H 0.1441 0.3551 0.351 0.081 Uiso 1 1 calc R U . . .
H2H2 H 0.182 0.4051 0.3338 0.081 Uiso 1 1 calc R U . . .
C2I C 0.1822(2) 0.4005(2) 0.39761(19) 0.0750(15) Uani 1 1 d . . . . .
H2I1 H 0.2189 0.4206 0.4009 0.09 Uiso 1 1 calc R U . . .
H2I2 H 0.1819 0.3705 0.4181 0.09 Uiso 1 1 calc R U . . .
C2L C 0.1321(3) 0.4396(3) 0.4071(2) 0.0859(18) Uani 1 1 d . . . . .
H2L1 H 0.1342 0.4708 0.3878 0.103 Uiso 1 1 calc R U . . .
H2L2 H 0.0955 0.4202 0.4017 0.103 Uiso 1 1 calc R U . . .
C2M C 0.1303(3) 0.4617(3) 0.4505(2) 0.0864(18) Uani 1 1 d . . . . .
H2M H 0.133 0.4295 0.4693 0.104 Uiso 1 1 calc R U . . .
C2N C 0.1789(3) 0.4975(3) 0.4606(2) 0.103(2) Uani 1 1 d . . . . .
H2N1 H 0.215 0.4795 0.453 0.154 Uiso 1 1 calc R U . . .
H2N2 H 0.1788 0.5052 0.4902 0.154 Uiso 1 1 calc R U . . .
H2N3 H 0.1752 0.5319 0.4453 0.154 Uiso 1 1 calc R U . . .
C2O C 0.0724(3) 0.4909(3) 0.4606(3) 0.108(2) Uani 1 1 d . . . . .
H2O1 H 0.075 0.5081 0.4877 0.162 Uiso 1 1 calc R U . . .
H2O2 H 0.0411 0.464 0.4606 0.162 Uiso 1 1 calc R U . . .
H2O3 H 0.0646 0.5188 0.4397 0.162 Uiso 1 1 calc R U . . .
C2P C 0.2456(3) 0.2115(2) 0.20449(18) 0.0727(15) Uani 1 1 d . . . . .
C2Q C 0.2242(4) 0.1529(3) 0.2101(2) 0.107(2) Uani 1 1 d . . . . .
H2Q1 H 0.2452 0.1356 0.2328 0.161 Uiso 1 1 calc R U . . .
H2Q2 H 0.2307 0.1323 0.1846 0.161 Uiso 1 1 calc R U . . .
H2Q3 H 0.1829 0.1534 0.2164 0.161 Uiso 1 1 calc R U . . .
C2R C 0.2113(3) 0.2404(3) 0.1705(2) 0.100(2) Uani 1 1 d . . . . .
H2R1 H 0.1715 0.2458 0.1797 0.151 Uiso 1 1 calc R U . . .
H2R2 H 0.2116 0.2179 0.1455 0.151 Uiso 1 1 calc R U . . .
H2R3 H 0.2289 0.276 0.1646 0.151 Uiso 1 1 calc R U . . .
C2S C 0.3083(3) 0.2071(3) 0.1898(2) 0.0872(18) Uani 1 1 d . . . . .
H2S1 H 0.3254 0.2437 0.1886 0.131 Uiso 1 1 calc R U . . .
H2S2 H 0.3092 0.1906 0.1623 0.131 Uiso 1 1 calc R U . . .
H2S3 H 0.3302 0.1844 0.209 0.131 Uiso 1 1 calc R U . . .
C2Z C 0.1668(2) 0.2394(2) 0.34873(18) 0.0701(14) Uani 1 1 d . . . . .
H2Z1 H 0.1262 0.2388 0.3395 0.084 Uiso 1 1 calc R U . . .
H2Z2 H 0.1697 0.2662 0.3715 0.084 Uiso 1 1 calc R U . . .
C3A C 0.1723(2) 0.0849(2) 0.36021(17) 0.0635(13) Uani 1 1 d . . . . .
C3B C 0.1587(2) 0.1361(2) 0.34768(17) 0.0626(13) Uani 1 1 d . . . . .
H3B H 0.1321 0.1402 0.3257 0.075 Uiso 1 1 calc R U . . .
C3C C 0.1821(2) 0.1830(2) 0.36553(17) 0.0640(13) Uani 1 1 d . . . . .
C3D C 0.2201(2) 0.1766(2) 0.39766(17) 0.0668(14) Uani 1 1 d . . . . .
C3E C 0.2378(2) 0.1244(3) 0.41075(16) 0.0681(14) Uani 1 1 d . . . . .
C3F C 0.2123(2) 0.0797(2) 0.39229(17) 0.0671(13) Uani 1 1 d . . . . .
H3F H 0.2222 0.0442 0.4017 0.081 Uiso 1 1 calc R U . . .
C3I C 0.1943(3) 0.2282(3) 0.4815(2) 0.0857(18) Uani 1 1 d . . . . .
H3I1 H 0.2308 0.2156 0.4942 0.103 Uiso 1 1 calc R U . . .
H3I2 H 0.1715 0.1952 0.4747 0.103 Uiso 1 1 calc R U . . .
C3L C 0.1622(3) 0.2594(3) 0.51291(19) 0.0878(19) Uani 1 1 d D . . . .
H3L1 H 0.1274 0.2739 0.4992 0.105 Uiso 0.75 1 calc R U P A 1
H3L2 H 0.1864 0.2913 0.5202 0.105 Uiso 0.75 1 calc R U P A 1
H3L3 H 0.1652 0.2975 0.5028 0.105 Uiso 0.25 1 calc R U P B 2
H3L4 H 0.1881 0.2577 0.5372 0.105 Uiso 0.25 1 calc R U P B 2
C3MA C 0.1429(3) 0.2346(3) 0.5524(2) 0.072(2) Uani 0.75 1 d D . P C 1
H3MA H 0.1219 0.2 0.5458 0.087 Uiso 0.75 1 calc R U P C 1
C3NA C 0.1944(4) 0.2202(4) 0.5791(2) 0.080(2) Uani 0.75 1 d D . P C 1
H3N1 H 0.2172 0.2532 0.5844 0.119 Uiso 0.75 1 calc R U P C 1
H3N2 H 0.2183 0.1931 0.5649 0.119 Uiso 0.75 1 calc R U P C 1
H3N3 H 0.181 0.205 0.6053 0.119 Uiso 0.75 1 calc R U P C 1
C3OA C 0.1019(10) 0.2719(9) 0.5752(6) 0.151(8) Uani 0.75 1 d D . P C 1
H3O1 H 0.1237 0.3013 0.5885 0.226 Uiso 0.75 1 calc R U P C 1
H3O2 H 0.0811 0.2509 0.5962 0.226 Uiso 0.75 1 calc R U P C 1
H3O3 H 0.0742 0.2877 0.5557 0.226 Uiso 0.75 1 calc R U P C 1
C3MB C 0.1022(11) 0.2578(14) 0.5323(8) 0.27(4) Uiso 0.25 1 d D . P C 2
H3MB H 0.0792 0.2247 0.525 0.324 Uiso 0.25 1 calc R U P C 2
C3NB C 0.0827(11) 0.3103(11) 0.5101(8) 0.089(7) Uiso 0.25 1 d D . P C 2
H3N4 H 0.043 0.3188 0.5178 0.134 Uiso 0.25 1 calc R U P C 2
H3N5 H 0.1079 0.3406 0.5181 0.134 Uiso 0.25 1 calc R U P C 2
H3N6 H 0.085 0.3048 0.4802 0.134 Uiso 0.25 1 calc R U P C 2
C3OB C 0.1044(9) 0.2698(9) 0.5787(6) 0.034(5) Uiso 0.25 1 d D . P C 2
H3O4 H 0.0653 0.2685 0.5901 0.051 Uiso 0.25 1 calc R U P C 2
H3O5 H 0.1284 0.2423 0.5924 0.051 Uiso 0.25 1 calc R U P C 2
H3O6 H 0.1208 0.3062 0.5832 0.051 Uiso 0.25 1 calc R U P C 2
C3P C 0.1426(2) 0.0326(2) 0.34287(18) 0.0678(14) Uani 1 1 d . . . . .
C3Q C 0.1859(3) -0.0112(3) 0.3332(3) 0.103(2) Uani 1 1 d . . . . .
H3Q1 H 0.2061 -0.0218 0.3585 0.154 Uiso 1 1 calc R U . . .
H3Q2 H 0.2138 0.0027 0.3131 0.154 Uiso 1 1 calc R U . . .
H3Q3 H 0.1661 -0.0431 0.3217 0.154 Uiso 1 1 calc R U . . .
C3R C 0.1107(4) 0.0450(3) 0.3032(2) 0.105(2) Uani 1 1 d . . . . .
H3R1 H 0.1378 0.0588 0.2826 0.158 Uiso 1 1 calc R U . . .
H3R2 H 0.081 0.0726 0.3085 0.158 Uiso 1 1 calc R U . . .
H3R3 H 0.0924 0.0115 0.2929 0.158 Uiso 1 1 calc R U . . .
C3H C 0.2080(3) 0.2544(3) 0.44454(19) 0.0817(17) Uani 1 1 d . . . . .
H3H1 H 0.2276 0.2893 0.4511 0.098 Uiso 1 1 calc R U . . .
H3H2 H 0.1718 0.2634 0.43 0.098 Uiso 1 1 calc R U . . .
C3S C 0.1005(3) 0.0123(3) 0.3757(2) 0.106(2) Uani 1 1 d . . . . .
H3S1 H 0.085 -0.0234 0.3674 0.159 Uiso 1 1 calc R U . . .
H3S2 H 0.0688 0.0385 0.3785 0.159 Uiso 1 1 calc R U . . .
H3S3 H 0.1206 0.0086 0.4021 0.159 Uiso 1 1 calc R U . . .
C3Z C 0.2820(3) 0.1168(3) 0.44378(18) 0.0807(17) Uani 1 1 d . . . . .
H3Z1 H 0.2679 0.0887 0.4632 0.097 Uiso 1 1 calc R U . . .
H3Z2 H 0.2856 0.1515 0.4593 0.097 Uiso 1 1 calc R U . . .
C4A C 0.4043(3) 0.0298(2) 0.39889(19) 0.0796(17) Uani 1 1 d . . . . .
C4B C 0.3506(3) 0.0473(3) 0.41386(18) 0.0764(16) Uani 1 1 d . . . . .
H4B H 0.3192 0.0224 0.4138 0.092 Uiso 1 1 calc R U . . .
C4C C 0.3421(3) 0.1000(3) 0.42876(16) 0.0732(15) Uani 1 1 d . . . . .
C4D C 0.3881(3) 0.1361(3) 0.42985(16) 0.0713(15) Uani 1 1 d . . . . .
C4E C 0.4424(3) 0.1194(3) 0.41417(18) 0.0767(17) Uani 1 1 d . . . . .
C4F C 0.4492(3) 0.0685(3) 0.39954(18) 0.0790(16) Uani 1 1 d . . . . .
H4F H 0.4858 0.0582 0.3892 0.095 Uiso 1 1 calc R U . . .
C4P C 0.4133(3) -0.0299(3) 0.3848(2) 0.0918(19) Uani 1 1 d . . . . .
C4Q C 0.4670(4) -0.0350(3) 0.3595(3) 0.117(3) Uani 1 1 d . . . . .
H4Q1 H 0.4612 -0.0172 0.3328 0.176 Uiso 1 1 calc R U . . .
H4Q2 H 0.4758 -0.0738 0.3552 0.176 Uiso 1 1 calc R U . . .
H4Q3 H 0.499 -0.0174 0.374 0.176 Uiso 1 1 calc R U . . .
C4R C 0.4175(5) -0.0645(3) 0.4237(3) 0.130(3) Uani 1 1 d . . . . .
H4R1 H 0.4502 -0.0521 0.4403 0.195 Uiso 1 1 calc R U . . .
H4R2 H 0.4232 -0.1029 0.4161 0.195 Uiso 1 1 calc R U . . .
H4R3 H 0.3819 -0.0609 0.4397 0.195 Uiso 1 1 calc R U . . .
C4HA C 0.3978(5) 0.2102(5) 0.4842(3) 0.064(3) Uiso 0.5 1 d D . P D 1
H4H1 H 0.4357 0.1946 0.4917 0.077 Uiso 0.5 1 calc R U P D 1
H4H2 H 0.4024 0.2503 0.482 0.077 Uiso 0.5 1 calc R U P D 1
C4IA C 0.3558(5) 0.1979(5) 0.5179(3) 0.078(3) Uiso 0.5 1 d D . P D 1
H4I1 H 0.3547 0.1579 0.5224 0.094 Uiso 0.5 1 calc R U P D 1
H4I2 H 0.3169 0.2097 0.5091 0.094 Uiso 0.5 1 calc R U P D 1
C4LA C 0.3710(5) 0.2261(5) 0.5582(3) 0.076(3) Uiso 0.5 1 d D . P D 1
H4L1 H 0.3404 0.2179 0.5785 0.091 Uiso 0.5 1 calc R U P D 1
H4L2 H 0.3708 0.2661 0.5535 0.091 Uiso 0.5 1 calc R U P D 1
C4MA C 0.4289(5) 0.2104(4) 0.5771(3) 0.060(3) Uiso 0.5 1 d D . P D 1
H4MA H 0.4579 0.2246 0.557 0.072 Uiso 0.5 1 calc R U P D 1
C4NA C 0.4403(9) 0.1503(6) 0.5787(6) 0.121(5) Uiso 0.5 1 d D . P D 1
H4N1 H 0.4312 0.1339 0.5519 0.181 Uiso 0.5 1 calc R U P D 1
H4N2 H 0.481 0.1441 0.5852 0.181 Uiso 0.5 1 calc R U P D 1
H4N3 H 0.4163 0.1336 0.6001 0.181 Uiso 0.5 1 calc R U P D 1
C4OA C 0.4408(6) 0.2421(6) 0.6162(4) 0.077(3) Uiso 0.5 1 d D . P D 1
H4O1 H 0.4319 0.2808 0.6118 0.116 Uiso 0.5 1 calc R U P D 1
H4O2 H 0.4168 0.2278 0.6386 0.116 Uiso 0.5 1 calc R U P D 1
H4O3 H 0.4815 0.2382 0.6237 0.116 Uiso 0.5 1 calc R U P D 1
C4HB C 0.4073(8) 0.1778(8) 0.4863(4) 0.118(5) Uiso 0.5 1 d D . P D 2
H4H3 H 0.3902 0.1452 0.4997 0.142 Uiso 0.5 1 calc R U P D 2
H4H4 H 0.4497 0.1737 0.485 0.142 Uiso 0.5 1 calc R U P D 2
C4IB C 0.3902(14) 0.2286(10) 0.5070(8) 0.189(10) Uiso 0.5 1 d D . P D 2
H4I3 H 0.3485 0.2279 0.5131 0.227 Uiso 0.5 1 calc R U P D 2
H4I4 H 0.398 0.2602 0.4888 0.227 Uiso 0.5 1 calc R U P D 2
C4LB C 0.4242(13) 0.2347(11) 0.5470(8) 0.176(9) Uiso 0.5 1 d D . P D 2
H4L3 H 0.4161 0.2714 0.5585 0.211 Uiso 0.5 1 calc R U P D 2
H4L4 H 0.4657 0.2335 0.5401 0.211 Uiso 0.5 1 calc R U P D 2
C4MB C 0.4128(14) 0.1925(14) 0.5808(7) 0.226(17) Uiso 0.5 1 d D . P D 2
H4MB H 0.4249 0.1544 0.5737 0.271 Uiso 0.5 1 calc R U P D 2
C4NB C 0.4392(8) 0.2149(8) 0.6216(5) 0.107(5) Uiso 0.5 1 d D . P D 2
H4N4 H 0.4325 0.1887 0.6438 0.16 Uiso 0.5 1 calc R U P D 2
H4N5 H 0.4807 0.2204 0.618 0.16 Uiso 0.5 1 calc R U P D 2
H4N6 H 0.4209 0.2498 0.6285 0.16 Uiso 0.5 1 calc R U P D 2
C4OB C 0.3469(14) 0.2014(18) 0.5823(11) 0.251(16) Uiso 0.5 1 d D . P D 2
H4O4 H 0.33 0.1771 0.6031 0.376 Uiso 0.5 1 calc R U P D 2
H4O5 H 0.3387 0.2394 0.5896 0.376 Uiso 0.5 1 calc R U P D 2
H4O6 H 0.3303 0.1932 0.5553 0.376 Uiso 0.5 1 calc R U P D 2
C4S C 0.3618(3) -0.0510(4) 0.3610(3) 0.110(2) Uani 1 1 d . . . . .
H4S1 H 0.3278 -0.0513 0.3789 0.164 Uiso 1 1 calc R U . . .
H4S2 H 0.3696 -0.0882 0.3513 0.164 Uiso 1 1 calc R U . . .
H4S3 H 0.3546 -0.0271 0.3373 0.164 Uiso 1 1 calc R U . . .
C4Z C 0.4940(3) 0.1594(3) 0.41306(18) 0.0773(16) Uani 1 1 d . . . . .
H4Z1 H 0.4896 0.186 0.4358 0.093 Uiso 1 1 calc R U . . .
H4Z2 H 0.5298 0.1385 0.4182 0.093 Uiso 1 1 calc R U . . .
C5A C 0.51877(19) 0.1901(2) 0.29864(15) 0.0597(12) Uani 1 1 d . . . . .
C5B C 0.5124(2) 0.1632(2) 0.33623(18) 0.0664(14) Uani 1 1 d . . . . .
H5B H 0.5161 0.1245 0.3368 0.08 Uiso 1 1 calc R U . . .
C5C C 0.5007(2) 0.1905(2) 0.37326(16) 0.0623(13) Uani 1 1 d . . . . .
C5D C 0.49659(19) 0.2468(2) 0.37164(15) 0.0596(12) Uani 1 1 d . . . . .
C5E C 0.5006(2) 0.2760(2) 0.33461(15) 0.0580(12) Uani 1 1 d . . . . .
C5F C 0.5115(2) 0.2466(2) 0.29910(15) 0.0575(12) Uani 1 1 d . . . . .
H5F H 0.5143 0.2659 0.2738 0.069 Uiso 1 1 calc R U . . .
C5H C 0.5405(2) 0.2947(3) 0.42706(17) 0.0733(15) Uani 1 1 d . . . . .
H5H1 H 0.5586 0.3226 0.4092 0.088 Uiso 1 1 calc R U . . .
H5H2 H 0.5679 0.2639 0.4302 0.088 Uiso 1 1 calc R U . . .
C5I C 0.5276(3) 0.3185(3) 0.4677(2) 0.0889(19) Uani 1 1 d . . . . .
H5I1 H 0.5641 0.3287 0.4813 0.107 Uiso 1 1 calc R U . . .
H5I2 H 0.5084 0.2906 0.4849 0.107 Uiso 1 1 calc R U . . .
C5L C 0.4901(3) 0.3674(3) 0.4650(2) 0.099(2) Uani 1 1 d . . . . .
H5L1 H 0.4515 0.3555 0.4556 0.119 Uiso 1 1 calc R U . . .
H5L2 H 0.5059 0.392 0.4436 0.119 Uiso 1 1 calc R U . . .
C5M C 0.4827(4) 0.4008(4) 0.5055(3) 0.126(3) Uani 1 1 d . . . . .
H5M H 0.5213 0.418 0.5101 0.151 Uiso 1 1 calc R U . . .
C5N C 0.4713(8) 0.3734(6) 0.5420(4) 0.202(7) Uani 1 1 d . . . . .
H5N1 H 0.4583 0.3996 0.5629 0.302 Uiso 1 1 calc R U . . .
H5N2 H 0.5063 0.3551 0.5516 0.302 Uiso 1 1 calc R U . . .
H5N3 H 0.441 0.3462 0.5373 0.302 Uiso 1 1 calc R U . . .
C5O C 0.4420(4) 0.4497(4) 0.4969(3) 0.135(3) Uani 1 1 d . . . . .
H5O1 H 0.4027 0.4362 0.4925 0.202 Uiso 1 1 calc R U . . .
H5O2 H 0.4551 0.4691 0.4722 0.202 Uiso 1 1 calc R U . . .
H5O3 H 0.4424 0.4746 0.5205 0.202 Uiso 1 1 calc R U . . .
C5Z C 0.4935(2) 0.3375(2) 0.33400(15) 0.0608(12) Uani 1 1 d . . . . .
H5Z1 H 0.4778 0.3495 0.3609 0.073 Uiso 1 1 calc R U . . .
H5Z2 H 0.5319 0.3546 0.3306 0.073 Uiso 1 1 calc R U . . .
C6B C 0.3566(2) 0.2250(2) 0.33378(15) 0.0589(12) Uani 1 1 d . . . . .
H6B1 H 0.3987 0.2233 0.3293 0.071 Uiso 1 1 calc R U . . .
H6B2 H 0.3397 0.2476 0.3116 0.071 Uiso 1 1 calc R U . . .
C6C C 0.3320(2) 0.1677(2) 0.33125(16) 0.0634(13) Uani 1 1 d . . . . .
H6C1 H 0.3387 0.1486 0.3577 0.076 Uiso 1 1 calc R U . . .
H6C2 H 0.2899 0.1699 0.3267 0.076 Uiso 1 1 calc R U . . .
C6D C 0.3593(2) 0.1356(2) 0.29685(18) 0.0705(14) Uani 1 1 d . . . . .
H6D1 H 0.3609 0.1585 0.2717 0.085 Uiso 1 1 calc R U . . .
H6D2 H 0.3992 0.1259 0.3046 0.085 Uiso 1 1 calc R U . . .
C6F C 0.3599(3) 0.0475(3) 0.2646(2) 0.0818(17) Uani 1 1 d . . . . .
H6F1 H 0.392 0.0336 0.2817 0.098 Uiso 1 1 calc R U . . .
H6F2 H 0.3768 0.0663 0.2404 0.098 Uiso 1 1 calc R U . . .
C6G C 0.3239(4) 0 0.25 0.082(2) Uani 1 2 d S T P . .
H6G1 H 0.2988 -0.0123 0.2728 0.099 Uiso 0.5 1 calc R U P . .
H6G2 H 0.2988 0.0123 0.2272 0.099 Uiso 0.5 1 calc R U P . .
C5P C 0.5334(2) 0.1608(2) 0.25850(18) 0.0695(14) Uani 1 1 d . . . . .
C5Q C 0.5360(3) 0.0985(3) 0.2635(2) 0.0869(18) Uani 1 1 d . . . . .
H5Q1 H 0.4984 0.0849 0.2725 0.13 Uiso 1 1 calc R U . . .
H5Q2 H 0.5652 0.0891 0.2841 0.13 Uiso 1 1 calc R U . . .
H5Q3 H 0.5461 0.0817 0.2371 0.13 Uiso 1 1 calc R U . . .
C5R C 0.4883(3) 0.1744(3) 0.22518(18) 0.0813(17) Uani 1 1 d . . . . .
H5R1 H 0.499 0.1565 0.1993 0.122 Uiso 1 1 calc R U . . .
H5R2 H 0.487 0.2141 0.221 0.122 Uiso 1 1 calc R U . . .
H5R3 H 0.4504 0.1614 0.2341 0.122 Uiso 1 1 calc R U . . .
C5S C 0.5922(3) 0.1812(3) 0.2428(2) 0.0822(17) Uani 1 1 d . . . . .
H5S1 H 0.6008 0.1641 0.2162 0.123 Uiso 1 1 calc R U . . .
H5S2 H 0.6222 0.1715 0.2627 0.123 Uiso 1 1 calc R U . . .
H5S3 H 0.591 0.221 0.2395 0.123 Uiso 1 1 calc R U . . .
N6A N 0.3450(2) 0.25124(19) 0.37400(14) 0.0705(12) Uani 1 1 d . . . . .
H6A1 H 0.3064 0.2509 0.379 0.106 Uiso 1 1 calc R U . . .
H6A2 H 0.3577 0.2864 0.3734 0.106 Uiso 1 1 calc R U . . .
H6A3 H 0.3636 0.2326 0.3943 0.106 Uiso 1 1 calc R U . . .
N6E N 0.3270(2) 0.0861(2) 0.28814(15) 0.0793(14) Uani 1 1 d . . . . .
H6E H 0.2914 0.0804 0.2964 0.095 Uiso 1 1 calc R U . . .
O1G O 0.37361(14) 0.35589(14) 0.34630(10) 0.0613(9) Uani 1 1 d . . . . .
O1L O 0.34163(16) 0.34462(17) 0.42371(12) 0.0720(10) Uani 1 1 d . . . . .
O1M O 0.32433(17) 0.43361(17) 0.43060(13) 0.0802(11) Uani 1 1 d . . . . .
O2G O 0.22951(14) 0.34027(14) 0.35146(11) 0.0618(9) Uani 1 1 d . . . . .
O3G O 0.24583(16) 0.22228(16) 0.41586(11) 0.0737(11) Uani 1 1 d . . . . .
O4G O 0.3806(2) 0.1883(2) 0.44283(12) 0.0888(13) Uani 1 1 d D . . . .
O5G O 0.48736(14) 0.27522(16) 0.40828(10) 0.0673(10) Uani 1 1 d . . . . .
F1SO F 0.19124(19) 0.02661(16) 0.50866(12) 0.0724(11) Uani 0.75 1 d . . P . .
F2SO F 0.1421(2) 0.10031(19) 0.50278(14) 0.0930(15) Uani 0.75 1 d . . P . .
F3SO F 0.2223(2) 0.10032(17) 0.53621(14) 0.0833(13) Uani 0.75 1 d . . P . .
O1SO O 0.1763(2) 0.03141(19) 0.59628(14) 0.0671(12) Uani 0.75 1 d . . P . .
H1SO H 0.1789 -0.0016 0.5893 0.101 Uiso 0.75 1 calc R U P . .
C1SO C 0.1738(3) 0.0712(3) 0.5286(2) 0.0676(18) Uani 0.75 1 d . . P . .
C2SO C 0.1424(3) 0.0595(3) 0.5677(2) 0.0629(17) Uani 0.75 1 d . . P . .
H2S4 H 0.1294 0.0944 0.58 0.076 Uiso 0.75 1 calc R U P . .
H2S5 H 0.1077 0.0375 0.5614 0.076 Uiso 0.75 1 calc R U P . .
F4SO F 0.2089(4) 0.5060(3) 0.3296(3) 0.153(3) Uani 0.7 1 d . . P . .
F5SO F 0.1335(2) 0.5547(3) 0.3306(2) 0.131(2) Uani 0.7 1 d . . P . .
F6SO F 0.1918(3) 0.5700(4) 0.2832(3) 0.155(3) Uani 0.7 1 d . . P . .
O2SO O 0.2811(2) 0.5932(3) 0.3425(2) 0.0853(17) Uani 0.7 1 d . . P . .
H2SO H 0.2916 0.5613 0.3366 0.128 Uiso 0.7 1 calc R U P . .
C3SO C 0.1889(5) 0.5568(5) 0.3231(4) 0.106(4) Uani 0.7 1 d . . P . .
C4SO C 0.2208(4) 0.5939(4) 0.3489(4) 0.102(3) Uani 0.7 1 d . . P . .
H4S4 H 0.2065 0.6314 0.344 0.122 Uiso 0.7 1 calc R U P . .
H4S5 H 0.213 0.5847 0.3781 0.122 Uiso 0.7 1 calc R U P . .
F7SO F 0.3325(3) 0.3956(4) 0.5711(2) 0.154(3) Uani 0.75 1 d . . P . .
F8SO F 0.2531(3) 0.3573(2) 0.57931(15) 0.1020(16) Uani 0.75 1 d . . P . .
F9SO F 0.2547(2) 0.44237(19) 0.56778(16) 0.1003(16) Uani 0.75 1 d . . P . .
O3SO O 0.3030(3) 0.33733(19) 0.50179(16) 0.0791(15) Uani 0.75 1 d . . P . .
H3SO H 0.3385 0.3402 0.5061 0.119 Uiso 0.75 1 calc R U P . .
C5SO C 0.2765(3) 0.3946(3) 0.5572(3) 0.074(2) Uani 0.75 1 d . . P . .
C6SO C 0.2752(4) 0.3863(3) 0.5136(3) 0.084(2) Uani 0.75 1 d . . P . .
H6S1 H 0.2346 0.3853 0.5042 0.1 Uiso 0.75 1 calc R U P . .
H6S2 H 0.2942 0.4176 0.4998 0.1 Uiso 0.75 1 calc R U P . .



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1A C1F 1.372(7) . ?
C1A C1B 1.399(7) . ?
C1A C1N 1.538(8) . ?
C1B C1C 1.396(7) . ?
C1B H1B 0.95 . ?
C1C C1D 1.365(7) . ?
C1C C5Z 1.514(7) . ?
C1D C1E 1.393(7) . ?
C1D O1G 1.413(6) . ?
C1E C1F 1.411(7) . ?
C1E C1Z 1.498(7) . ?
C1F H1F 0.95 . ?
C1H O1G 1.424(6) . ?
C1H C1I 1.515(8) . ?
C1H H1H1 0.99 . ?
C1H H1H2 0.99 . ?
C1I O1M 1.236(6) . ?
C1I O1L 1.255(7) . ?
C1N C1Q 1.485(8) . ?
C1N C1O 1.521(9) . ?
C1N C1P 1.542(8) . ?
C1O H1O1 0.98 . ?
C1O H1O2 0.98 . ?
C1O H1O3 0.98 . ?
C1P H1P1 0.98 . ?
C1P H1P2 0.98 . ?
C1P H1P3 0.98 . ?
C1Q H1Q1 0.98 . ?
C1Q H1Q2 0.98 . ?
C1Q H1Q3 0.98 . ?
C1Z C2C 1.522(7) . ?
C1Z H1Z1 0.99 . ?
C1Z H1Z2 0.99 . ?
C2A C2F 1.389(7) . ?
C2A C2B 1.389(7) . ?
C2A C2P 1.523(8) . ?
C2B C2C 1.390(7) . ?
C2B H2B 0.95 . ?
C2C C2D 1.396(7) . ?
C2D C2E 1.397(7) . ?
C2D O2G 1.400(6) . ?
C2E C2F 1.389(7) . ?
C2E C2Z 1.525(7) . ?
C2F H2F 0.95 . ?
C2H O2G 1.444(6) . ?
C2H C2I 1.510(8) . ?
C2H H2H1 0.99 . ?
C2H H2H2 0.99 . ?
C2I C2L 1.536(8) . ?
C2I H2I1 0.99 . ?
C2I H2I2 0.99 . ?
C2L C2M 1.509(9) . ?
C2L H2L1 0.99 . ?
C2L H2L2 0.99 . ?
C2M C2N 1.465(9) . ?
C2M C2O 1.557(9) . ?
C2M H2M 1 . ?
C2N H2N1 0.98 . ?
C2N H2N2 0.98 . ?
C2N H2N3 0.98 . ?
C2O H2O1 0.98 . ?
C2O H2O2 0.98 . ?
C2O H2O3 0.98 . ?
C2P C2Q 1.529(9) . ?
C2P C2R 1.534(9) . ?
C2P C2S 1.535(9) . ?
C2Q H2Q1 0.98 . ?
C2Q H2Q2 0.98 . ?
C2Q H2Q3 0.98 . ?
C2R H2R1 0.98 . ?
C2R H2R2 0.98 . ?
C2R H2R3 0.98 . ?
C2S H2S1 0.98 . ?
C2S H2S2 0.98 . ?
C2S H2S3 0.98 . ?
C2Z C3C 1.527(8) . ?
C2Z H2Z1 0.99 . ?
C2Z H2Z2 0.99 . ?
C3A C3B 1.355(8) . ?
C3A C3F 1.400(8) . ?
C3A C3P 1.559(7) . ?
C3B C3C 1.395(7) . ?
C3B H3B 0.95 . ?
C3C C3D 1.375(8) . ?
C3D O3G 1.398(6) . ?
C3D C3E 1.410(8) . ?
C3E C3F 1.379(8) . ?
C3E C3Z 1.496(9) . ?
C3F H3F 0.95 . ?
C3I C3H 1.397(9) . ?
C3I C3L 1.476(9) . ?
C3I H3I1 0.99 . ?
C3I H3I2 0.99 . ?
C3L C3MA 1.487(9) . ?
C3L C3MB 1.53(2) . ?
C3L H3L1 0.99 . ?
C3L H3L2 0.99 . ?
C3L H3L3 0.99 . ?
C3L H3L4 0.99 . ?
C3MA C3OA 1.513(15) . ?
C3MA C3NA 1.520(10) . ?
C3MA H3MA 1 . ?
C3NA H3N1 0.98 . ?
C3NA H3N2 0.98 . ?
C3NA H3N3 0.98 . ?
C3OA H3O1 0.98 . ?
C3OA H3O2 0.98 . ?
C3OA H3O3 0.98 . ?
C3MB C3OB 1.53(2) . ?
C3MB C3NB 1.54(2) . ?
C3MB H3MB 1 . ?
C3NB H3N4 0.98 . ?
C3NB H3N5 0.98 . ?
C3NB H3N6 0.98 . ?
C3OB H3O4 0.98 . ?
C3OB H3O5 0.98 . ?
C3OB H3O6 0.98 . ?
C3P C3Q 1.503(8) . ?
C3P C3R 1.517(9) . ?
C3P C3S 1.529(9) . ?
C3Q H3Q1 0.98 . ?
C3Q H3Q2 0.98 . ?
C3Q H3Q3 0.98 . ?
C3R H3R1 0.98 . ?
C3R H3R2 0.98 . ?
C3R H3R3 0.98 . ?
C3H O3G 1.502(7) . ?
C3H H3H1 0.99 . ?
C3H H3H2 0.99 . ?
C3S H3S1 0.98 . ?
C3S H3S2 0.98 . ?
C3S H3S3 0.98 . ?
C3Z C4C 1.533(9) . ?
C3Z H3Z1 0.99 . ?
C3Z H3Z2 0.99 . ?
C4A C4B 1.405(9) . ?
C4A C4F 1.408(8) . ?
C4A C4P 1.546(10) . ?
C4B C4C 1.390(9) . ?
C4B H4B 0.95 . ?
C4C C4D 1.387(8) . ?
C4D O4G 1.357(8) . ?
C4D C4E 1.419(9) . ?
C4E C4F 1.342(9) . ?
C4E C4Z 1.549(8) . ?
C4F H4F 0.95 . ?
C4P C4Q 1.498(11) . ?
C4P C4S 1.514(10) . ?
C4P C4R 1.523(10) . ?
C4Q H4Q1 0.98 . ?
C4Q H4Q2 0.98 . ?
C4Q H4Q3 0.98 . ?
C4R H4R1 0.98 . ?
C4R H4R2 0.98 . ?
C4R H4R3 0.98 . ?
C4HA C4IA 1.496(13) . ?
C4HA O4G 1.498(9) . ?
C4HA H4H1 0.99 . ?
C4HA H4H2 0.99 . ?
C4IA C4LA 1.522(13) . ?
C4IA H4I1 0.99 . ?
C4IA H4I2 0.99 . ?
C4LA C4MA 1.526(13) . ?
C4LA H4L1 0.99 . ?
C4LA H4L2 0.99 . ?
C4MA C4NA 1.494(15) . ?
C4MA C4OA 1.515(13) . ?
C4MA H4MA 1 . ?
C4NA H4N1 0.98 . ?
C4NA H4N2 0.98 . ?
C4NA H4N3 0.98 . ?
C4OA H4O1 0.98 . ?
C4OA H4O2 0.98 . ?
C4OA H4O3 0.98 . ?
C4HB C4IB 1.469(18) . ?
C4HB O4G 1.561(12) . ?
C4HB H4H3 0.99 . ?
C4HB H4H4 0.99 . ?
C4IB C4LB 1.526(18) . ?
C4IB H4I3 0.99 . ?
C4IB H4I4 0.99 . ?
C4LB C4MB 1.531(19) . ?
C4LB H4L3 0.99 . ?
C4LB H4L4 0.99 . ?
C4MB C4OB 1.547(19) . ?
C4MB C4NB 1.558(18) . ?
C4MB H4MB 1 . ?
C4NB H4N4 0.98 . ?
C4NB H4N5 0.98 . ?
C4NB H4N6 0.98 . ?
C4OB H4O4 0.98 . ?
C4OB H4O5 0.98 . ?
C4OB H4O6 0.98 . ?
C4S H4S1 0.98 . ?
C4S H4S2 0.98 . ?
C4S H4S3 0.98 . ?
C4Z C5C 1.507(8) . ?
C4Z H4Z1 0.99 . ?
C4Z H4Z2 0.99 . ?
C5A C5F 1.394(8) . ?
C5A C5B 1.394(7) . ?
C5A C5P 1.525(8) . ?
C5B C5C 1.402(8) . ?
C5B H5B 0.95 . ?
C5C C5D 1.381(8) . ?
C5D O5G 1.394(6) . ?
C5D C5E 1.401(7) . ?
C5E C5F 1.382(7) . ?
C5E C5Z 1.515(8) . ?
C5F H5F 0.95 . ?
C5H O5G 1.457(6) . ?
C5H C5I 1.472(9) . ?
C5H H5H1 0.99 . ?
C5H H5H2 0.99 . ?
C5I C5L 1.481(10) . ?
C5I H5I1 0.99 . ?
C5I H5I2 0.99 . ?
C5L C5M 1.558(11) . ?
C5L H5L1 0.99 . ?
C5L H5L2 0.99 . ?
C5M C5N 1.386(15) . ?
C5M C5O 1.551(12) . ?
C5M H5M 1 . ?
C5N H5N1 0.98 . ?
C5N H5N2 0.98 . ?
C5N H5N3 0.98 . ?
C5O H5O1 0.98 . ?
C5O H5O2 0.98 . ?
C5O H5O3 0.98 . ?
C5Z H5Z1 0.99 . ?
C5Z H5Z2 0.99 . ?
C6B N6A 1.480(7) . ?
C6B C6C 1.514(7) . ?
C6B H6B1 0.99 . ?
C6B H6B2 0.99 . ?
C6C C6D 1.505(7) . ?
C6C H6C1 0.99 . ?
C6C H6C2 0.99 . ?
C6D N6E 1.452(7) . ?
C6D H6D1 0.99 . ?
C6D H6D2 0.99 . ?
C6F N6E 1.435(7) . ?
C6F C6G 1.508(8) . ?
C6F H6F1 0.99 . ?
C6F H6F2 0.99 . ?
C6G C6F 1.508(8) 3 ?
C6G H6G1 0.99 . ?
C6G H6G2 0.99 . ?
C5P C5Q 1.534(9) . ?
C5P C5S 1.540(8) . ?
C5P C5R 1.542(8) . ?
C5Q H5Q1 0.98 . ?
C5Q H5Q2 0.98 . ?
C5Q H5Q3 0.98 . ?
C5R H5R1 0.98 . ?
C5R H5R2 0.98 . ?
C5R H5R3 0.98 . ?
C5S H5S1 0.98 . ?
C5S H5S2 0.98 . ?
C5S H5S3 0.98 . ?
N6A H6A1 0.91 . ?
N6A H6A2 0.91 . ?
N6A H6A3 0.91 . ?
N6E H6E 0.88 . ?
F1SO C1SO 1.331(8) . ?
F2SO C1SO 1.323(8) . ?
F3SO C1SO 1.356(9) . ?
O1SO C2SO 1.399(8) . ?
O1SO H1SO 0.84 . ?
C1SO C2SO 1.492(9) . ?
C2SO H2S4 0.99 . ?
C2SO H2S5 0.99 . ?
F4SO C3SO 1.344(13) . ?
F5SO C3SO 1.310(12) . ?
F6SO C3SO 1.336(13) . ?
O2SO C4SO 1.414(12) . ?
O2SO H2SO 0.84 . ?
C3SO C4SO 1.439(17) . ?
C4SO H4S4 0.99 . ?
C4SO H4S5 0.99 . ?
F7SO C5SO 1.376(10) . ?
F8SO C5SO 1.282(9) . ?
F9SO C5SO 1.319(9) . ?
O3SO C6SO 1.415(9) . ?
O3SO H3SO 0.84 . ?
C5SO C6SO 1.429(12) . ?
C6SO H6S1 0.99 . ?
C6SO H6S2 0.99 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1F C1A C1B 116.8(5) . . ?
C1F C1A C1N 121.3(5) . . ?
C1B C1A C1N 121.9(5) . . ?
C1C C1B C1A 122.0(5) . . ?
C1C C1B H1B 119 . . ?
C1A C1B H1B 119 . . ?
C1D C1C C1B 118.3(4) . . ?
C1D C1C C5Z 121.2(5) . . ?
C1B C1C C5Z 120.4(4) . . ?
C1C C1D C1E 123.2(5) . . ?
C1C C1D O1G 119.6(4) . . ?
C1E C1D O1G 117.2(4) . . ?
C1D C1E C1F 115.9(5) . . ?
C1D C1E C1Z 122.8(5) . . ?
C1F C1E C1Z 121.3(4) . . ?
C1A C1F C1E 123.8(5) . . ?
C1A C1F H1F 118.1 . . ?
C1E C1F H1F 118.1 . . ?
O1G C1H C1I 110.7(5) . . ?
O1G C1H H1H1 109.5 . . ?
C1I C1H H1H1 109.5 . . ?
O1G C1H H1H2 109.5 . . ?
C1I C1H H1H2 109.5 . . ?
H1H1 C1H H1H2 108.1 . . ?
O1M C1I O1L 126.6(5) . . ?
O1M C1I C1H 116.1(5) . . ?
O1L C1I C1H 117.3(5) . . ?
C1Q C1N C1O 109.7(5) . . ?
C1Q C1N C1A 113.1(5) . . ?
C1O C1N C1A 109.2(5) . . ?
C1Q C1N C1P 108.1(5) . . ?
C1O C1N C1P 109.4(5) . . ?
C1A C1N C1P 107.2(4) . . ?
C1N C1O H1O1 109.5 . . ?
C1N C1O H1O2 109.5 . . ?
H1O1 C1O H1O2 109.5 . . ?
C1N C1O H1O3 109.5 . . ?
H1O1 C1O H1O3 109.5 . . ?
H1O2 C1O H1O3 109.5 . . ?
C1N C1P H1P1 109.5 . . ?
C1N C1P H1P2 109.5 . . ?
H1P1 C1P H1P2 109.5 . . ?
C1N C1P H1P3 109.5 . . ?
H1P1 C1P H1P3 109.5 . . ?
H1P2 C1P H1P3 109.5 . . ?
C1N C1Q H1Q1 109.5 . . ?
C1N C1Q H1Q2 109.5 . . ?
H1Q1 C1Q H1Q2 109.5 . . ?
C1N C1Q H1Q3 109.5 . . ?
H1Q1 C1Q H1Q3 109.5 . . ?
H1Q2 C1Q H1Q3 109.5 . . ?
C1E C1Z C2C 112.6(4) . . ?
C1E C1Z H1Z1 109.1 . . ?
C2C C1Z H1Z1 109.1 . . ?
C1E C1Z H1Z2 109.1 . . ?
C2C C1Z H1Z2 109.1 . . ?
H1Z1 C1Z H1Z2 107.8 . . ?
C2F C2A C2B 116.7(5) . . ?
C2F C2A C2P 122.0(5) . . ?
C2B C2A C2P 121.2(5) . . ?
C2C C2B C2A 123.3(5) . . ?
C2C C2B H2B 118.4 . . ?
C2A C2B H2B 118.4 . . ?
C2B C2C C2D 118.0(4) . . ?
C2B C2C C1Z 119.7(5) . . ?
C2D C2C C1Z 122.3(4) . . ?
C2C C2D C2E 120.7(5) . . ?
C2C C2D O2G 119.8(4) . . ?
C2E C2D O2G 119.4(4) . . ?
C2F C2E C2D 118.7(5) . . ?
C2F C2E C2Z 120.6(4) . . ?
C2D C2E C2Z 120.7(4) . . ?
C2A C2F C2E 122.5(5) . . ?
C2A C2F H2F 118.7 . . ?
C2E C2F H2F 118.7 . . ?
O2G C2H C2I 106.8(4) . . ?
O2G C2H H2H1 110.4 . . ?
C2I C2H H2H1 110.4 . . ?
O2G C2H H2H2 110.4 . . ?
C2I C2H H2H2 110.4 . . ?
H2H1 C2H H2H2 108.6 . . ?
C2H C2I C2L 114.2(5) . . ?
C2H C2I H2I1 108.7 . . ?
C2L C2I H2I1 108.7 . . ?
C2H C2I H2I2 108.7 . . ?
C2L C2I H2I2 108.7 . . ?
H2I1 C2I H2I2 107.6 . . ?
C2M C2L C2I 115.5(5) . . ?
C2M C2L H2L1 108.4 . . ?
C2I C2L H2L1 108.4 . . ?
C2M C2L H2L2 108.4 . . ?
C2I C2L H2L2 108.4 . . ?
H2L1 C2L H2L2 107.5 . . ?
C2N C2M C2L 113.8(6) . . ?
C2N C2M C2O 110.1(5) . . ?
C2L C2M C2O 112.6(6) . . ?
C2N C2M H2M 106.6 . . ?
C2L C2M H2M 106.6 . . ?
C2O C2M H2M 106.6 . . ?
C2M C2N H2N1 109.5 . . ?
C2M C2N H2N2 109.5 . . ?
H2N1 C2N H2N2 109.5 . . ?
C2M C2N H2N3 109.5 . . ?
H2N1 C2N H2N3 109.5 . . ?
H2N2 C2N H2N3 109.5 . . ?
C2M C2O H2O1 109.5 . . ?
C2M C2O H2O2 109.5 . . ?
H2O1 C2O H2O2 109.5 . . ?
C2M C2O H2O3 109.5 . . ?
H2O1 C2O H2O3 109.5 . . ?
H2O2 C2O H2O3 109.5 . . ?
C2A C2P C2Q 112.8(5) . . ?
C2A C2P C2R 109.0(5) . . ?
C2Q C2P C2R 110.4(6) . . ?
C2A C2P C2S 110.7(5) . . ?
C2Q C2P C2S 106.3(6) . . ?
C2R C2P C2S 107.5(5) . . ?
C2P C2Q H2Q1 109.5 . . ?
C2P C2Q H2Q2 109.5 . . ?
H2Q1 C2Q H2Q2 109.5 . . ?
C2P C2Q H2Q3 109.5 . . ?
H2Q1 C2Q H2Q3 109.5 . . ?
H2Q2 C2Q H2Q3 109.5 . . ?
C2P C2R H2R1 109.5 . . ?
C2P C2R H2R2 109.5 . . ?
H2R1 C2R H2R2 109.5 . . ?
C2P C2R H2R3 109.5 . . ?
H2R1 C2R H2R3 109.5 . . ?
H2R2 C2R H2R3 109.5 . . ?
C2P C2S H2S1 109.5 . . ?
C2P C2S H2S2 109.5 . . ?
H2S1 C2S H2S2 109.5 . . ?
C2P C2S H2S3 109.5 . . ?
H2S1 C2S H2S3 109.5 . . ?
H2S2 C2S H2S3 109.5 . . ?
C2E C2Z C3C 115.1(4) . . ?
C2E C2Z H2Z1 108.5 . . ?
C3C C2Z H2Z1 108.5 . . ?
C2E C2Z H2Z2 108.5 . . ?
C3C C2Z H2Z2 108.5 . . ?
H2Z1 C2Z H2Z2 107.5 . . ?
C3B C3A C3F 117.4(5) . . ?
C3B C3A C3P 123.2(5) . . ?
C3F C3A C3P 119.2(5) . . ?
C3A C3B C3C 123.1(5) . . ?
C3A C3B H3B 118.5 . . ?
C3C C3B H3B 118.5 . . ?
C3D C3C C3B 118.2(5) . . ?
C3D C3C C2Z 121.4(5) . . ?
C3B C3C C2Z 120.4(5) . . ?
C3C C3D O3G 120.4(5) . . ?
C3C C3D C3E 121.2(5) . . ?
O3G C3D C3E 118.2(5) . . ?
C3F C3E C3D 117.5(5) . . ?
C3F C3E C3Z 120.6(6) . . ?
C3D C3E C3Z 121.9(5) . . ?
C3E C3F C3A 122.5(5) . . ?
C3E C3F H3F 118.8 . . ?
C3A C3F H3F 118.8 . . ?
C3H C3I C3L 118.1(6) . . ?
C3H C3I H3I1 107.8 . . ?
C3L C3I H3I1 107.8 . . ?
C3H C3I H3I2 107.8 . . ?
C3L C3I H3I2 107.8 . . ?
H3I1 C3I H3I2 107.1 . . ?
C3I C3L C3MA 122.5(6) . . ?
C3I C3L C3MB 137.0(14) . . ?
C3I C3L H3L1 106.7 . . ?
C3MA C3L H3L1 106.7 . . ?
C3I C3L H3L2 106.7 . . ?
C3MA C3L H3L2 106.7 . . ?
H3L1 C3L H3L2 106.6 . . ?
C3I C3L H3L3 102.9 . . ?
C3MB C3L H3L3 102.9 . . ?
C3I C3L H3L4 102.9 . . ?
C3MB C3L H3L4 102.9 . . ?
H3L3 C3L H3L4 105 . . ?
C3L C3MA C3OA 111.5(10) . . ?
C3L C3MA C3NA 110.4(7) . . ?
C3OA C3MA C3NA 110.8(10) . . ?
C3L C3MA H3MA 108 . . ?
C3OA C3MA H3MA 108 . . ?
C3NA C3MA H3MA 108 . . ?
C3MA C3NA H3N1 109.5 . . ?
C3MA C3NA H3N2 109.5 . . ?
H3N1 C3NA H3N2 109.5 . . ?
C3MA C3NA H3N3 109.5 . . ?
H3N1 C3NA H3N3 109.5 . . ?
H3N2 C3NA H3N3 109.5 . . ?
C3MA C3OA H3O1 109.5 . . ?
C3MA C3OA H3O2 109.5 . . ?
H3O1 C3OA H3O2 109.5 . . ?
C3MA C3OA H3O3 109.5 . . ?
H3O1 C3OA H3O3 109.5 . . ?
H3O2 C3OA H3O3 109.5 . . ?
C3L C3MB C3OB 112(2) . . ?
C3L C3MB C3NB 93.1(17) . . ?
C3OB C3MB C3NB 108(2) . . ?
C3L C3MB H3MB 114 . . ?
C3OB C3MB H3MB 114 . . ?
C3NB C3MB H3MB 114 . . ?
C3MB C3NB H3N4 109.5 . . ?
C3MB C3NB H3N5 109.5 . . ?
H3N4 C3NB H3N5 109.5 . . ?
C3MB C3NB H3N6 109.5 . . ?
H3N4 C3NB H3N6 109.5 . . ?
H3N5 C3NB H3N6 109.5 . . ?
C3MB C3OB H3O4 109.5 . . ?
C3MB C3OB H3O5 109.5 . . ?
H3O4 C3OB H3O5 109.5 . . ?
C3MB C3OB H3O6 109.5 . . ?
H3O4 C3OB H3O6 109.5 . . ?
H3O5 C3OB H3O6 109.5 . . ?
C3Q C3P C3R 107.0(5) . . ?
C3Q C3P C3S 110.0(6) . . ?
C3R C3P C3S 110.0(6) . . ?
C3Q C3P C3A 111.4(5) . . ?
C3R C3P C3A 111.0(5) . . ?
C3S C3P C3A 107.4(5) . . ?
C3P C3Q H3Q1 109.5 . . ?
C3P C3Q H3Q2 109.5 . . ?
H3Q1 C3Q H3Q2 109.5 . . ?
C3P C3Q H3Q3 109.5 . . ?
H3Q1 C3Q H3Q3 109.5 . . ?
H3Q2 C3Q H3Q3 109.5 . . ?
C3P C3R H3R1 109.5 . . ?
C3P C3R H3R2 109.5 . . ?
H3R1 C3R H3R2 109.5 . . ?
C3P C3R H3R3 109.5 . . ?
H3R1 C3R H3R3 109.5 . . ?
H3R2 C3R H3R3 109.5 . . ?
C3I C3H O3G 115.1(6) . . ?
C3I C3H H3H1 108.5 . . ?
O3G C3H H3H1 108.5 . . ?
C3I C3H H3H2 108.5 . . ?
O3G C3H H3H2 108.5 . . ?
H3H1 C3H H3H2 107.5 . . ?
C3P C3S H3S1 109.5 . . ?
C3P C3S H3S2 109.5 . . ?
H3S1 C3S H3S2 109.5 . . ?
C3P C3S H3S3 109.5 . . ?
H3S1 C3S H3S3 109.5 . . ?
H3S2 C3S H3S3 109.5 . . ?
C3E C3Z C4C 115.4(5) . . ?
C3E C3Z H3Z1 108.4 . . ?
C4C C3Z H3Z1 108.4 . . ?
C3E C3Z H3Z2 108.4 . . ?
C4C C3Z H3Z2 108.4 . . ?
H3Z1 C3Z H3Z2 107.5 . . ?
C4B C4A C4F 116.5(6) . . ?
C4B C4A C4P 120.7(6) . . ?
C4F C4A C4P 122.8(6) . . ?
C4C C4B C4A 122.0(5) . . ?
C4C C4B H4B 119 . . ?
C4A C4B H4B 119 . . ?
C4D C4C C4B 119.2(6) . . ?
C4D C4C C3Z 121.4(6) . . ?
C4B C4C C3Z 119.4(5) . . ?
O4G C4D C4C 120.6(6) . . ?
O4G C4D C4E 119.7(5) . . ?
C4C C4D C4E 119.5(6) . . ?
C4F C4E C4D 119.9(6) . . ?
C4F C4E C4Z 119.1(6) . . ?
C4D C4E C4Z 121.0(6) . . ?
C4E C4F C4A 122.8(6) . . ?
C4E C4F H4F 118.6 . . ?
C4A C4F H4F 118.6 . . ?
C4Q C4P C4S 110.4(7) . . ?
C4Q C4P C4R 110.7(7) . . ?
C4S C4P C4R 106.6(7) . . ?
C4Q C4P C4A 110.6(6) . . ?
C4S C4P C4A 111.5(6) . . ?
C4R C4P C4A 106.8(6) . . ?
C4P C4Q H4Q1 109.5 . . ?
C4P C4Q H4Q2 109.5 . . ?
H4Q1 C4Q H4Q2 109.5 . . ?
C4P C4Q H4Q3 109.5 . . ?
H4Q1 C4Q H4Q3 109.5 . . ?
H4Q2 C4Q H4Q3 109.5 . . ?
C4P C4R H4R1 109.5 . . ?
C4P C4R H4R2 109.5 . . ?
H4R1 C4R H4R2 109.5 . . ?
C4P C4R H4R3 109.5 . . ?
H4R1 C4R H4R3 109.5 . . ?
H4R2 C4R H4R3 109.5 . . ?
C4IA C4HA O4G 114.3(8) . . ?
C4IA C4HA H4H1 108.7 . . ?
O4G C4HA H4H1 108.7 . . ?
C4IA C4HA H4H2 108.7 . . ?
O4G C4HA H4H2 108.7 . . ?
H4H1 C4HA H4H2 107.6 . . ?
C4HA C4IA C4LA 112.8(10) . . ?
C4HA C4IA H4I1 109 . . ?
C4LA C4IA H4I1 109 . . ?
C4HA C4IA H4I2 109 . . ?
C4LA C4IA H4I2 109 . . ?
H4I1 C4IA H4I2 107.8 . . ?
C4IA C4LA C4MA 115.7(9) . . ?
C4IA C4LA H4L1 108.3 . . ?
C4MA C4LA H4L1 108.3 . . ?
C4IA C4LA H4L2 108.3 . . ?
C4MA C4LA H4L2 108.3 . . ?
H4L1 C4LA H4L2 107.4 . . ?
C4NA C4MA C4OA 116.2(11) . . ?
C4NA C4MA C4LA 114.8(11) . . ?
C4OA C4MA C4LA 111.6(9) . . ?
C4NA C4MA H4MA 104.2 . . ?
C4OA C4MA H4MA 104.2 . . ?
C4LA C4MA H4MA 104.2 . . ?
C4MA C4NA H4N1 109.5 . . ?
C4MA C4NA H4N2 109.5 . . ?
H4N1 C4NA H4N2 109.5 . . ?
C4MA C4NA H4N3 109.5 . . ?
H4N1 C4NA H4N3 109.5 . . ?
H4N2 C4NA H4N3 109.5 . . ?
C4MA C4OA H4O1 109.5 . . ?
C4MA C4OA H4O2 109.5 . . ?
H4O1 C4OA H4O2 109.5 . . ?
C4MA C4OA H4O3 109.5 . . ?
H4O1 C4OA H4O3 109.5 . . ?
H4O2 C4OA H4O3 109.5 . . ?
C4IB C4HB O4G 99.6(14) . . ?
C4IB C4HB H4H3 111.8 . . ?
O4G C4HB H4H3 111.9 . . ?
C4IB C4HB H4H4 111.9 . . ?
O4G C4HB H4H4 111.9 . . ?
H4H3 C4HB H4H4 109.6 . . ?
C4HB C4IB C4LB 109(2) . . ?
C4HB C4IB H4I3 109.8 . . ?
C4LB C4IB H4I3 109.8 . . ?
C4HB C4IB H4I4 109.8 . . ?
C4LB C4IB H4I4 109.8 . . ?
H4I3 C4IB H4I4 108.2 . . ?
C4IB C4LB C4MB 117(2) . . ?
C4IB C4LB H4L3 108 . . ?
C4MB C4LB H4L3 108 . . ?
C4IB C4LB H4L4 108 . . ?
C4MB C4LB H4L4 108 . . ?
H4L3 C4LB H4L4 107.3 . . ?
C4LB C4MB C4OB 96(3) . . ?
C4LB C4MB C4NB 108(2) . . ?
C4OB C4MB C4NB 108(2) . . ?
C4LB C4MB H4MB 114.5 . . ?
C4OB C4MB H4MB 114.5 . . ?
C4NB C4MB H4MB 114.5 . . ?
C4MB C4NB H4N4 109.5 . . ?
C4MB C4NB H4N5 109.5 . . ?
H4N4 C4NB H4N5 109.5 . . ?
C4MB C4NB H4N6 109.5 . . ?
H4N4 C4NB H4N6 109.5 . . ?
H4N5 C4NB H4N6 109.5 . . ?
C4MB C4OB H4O4 109.5 . . ?
C4MB C4OB H4O5 109.5 . . ?
H4O4 C4OB H4O5 109.5 . . ?
C4MB C4OB H4O6 109.5 . . ?
H4O4 C4OB H4O6 109.5 . . ?
H4O5 C4OB H4O6 109.5 . . ?
C4P C4S H4S1 109.5 . . ?
C4P C4S H4S2 109.5 . . ?
H4S1 C4S H4S2 109.5 . . ?
C4P C4S H4S3 109.5 . . ?
H4S1 C4S H4S3 109.5 . . ?
H4S2 C4S H4S3 109.5 . . ?
C5C C4Z C4E 114.7(4) . . ?
C5C C4Z H4Z1 108.6 . . ?
C4E C4Z H4Z1 108.6 . . ?
C5C C4Z H4Z2 108.6 . . ?
C4E C4Z H4Z2 108.6 . . ?
H4Z1 C4Z H4Z2 107.6 . . ?
C5F C5A C5B 116.5(5) . . ?
C5F C5A C5P 120.2(5) . . ?
C5B C5A C5P 123.4(5) . . ?
C5A C5B C5C 123.1(5) . . ?
C5A C5B H5B 118.4 . . ?
C5C C5B H5B 118.4 . . ?
C5D C5C C5B 117.1(5) . . ?
C5D C5C C4Z 121.9(5) . . ?
C5B C5C C4Z 121.0(5) . . ?
C5C C5D O5G 118.4(5) . . ?
C5C C5D C5E 122.4(5) . . ?
O5G C5D C5E 119.2(5) . . ?
C5F C5E C5D 117.6(5) . . ?
C5F C5E C5Z 121.7(4) . . ?
C5D C5E C5Z 120.7(5) . . ?
C5E C5F C5A 123.2(5) . . ?
C5E C5F H5F 118.4 . . ?
C5A C5F H5F 118.4 . . ?
O5G C5H C5I 109.3(5) . . ?
O5G C5H H5H1 109.8 . . ?
C5I C5H H5H1 109.8 . . ?
O5G C5H H5H2 109.8 . . ?
C5I C5H H5H2 109.8 . . ?
H5H1 C5H H5H2 108.3 . . ?
C5H C5I C5L 112.8(6) . . ?
C5H C5I H5I1 109 . . ?
C5L C5I H5I1 109 . . ?
C5H C5I H5I2 109 . . ?
C5L C5I H5I2 109 . . ?
H5I1 C5I H5I2 107.8 . . ?
C5I C5L C5M 116.1(6) . . ?
C5I C5L H5L1 108.3 . . ?
C5M C5L H5L1 108.3 . . ?
C5I C5L H5L2 108.3 . . ?
C5M C5L H5L2 108.3 . . ?
H5L1 C5L H5L2 107.4 . . ?
C5N C5M C5O 114.2(9) . . ?
C5N C5M C5L 119.2(9) . . ?
C5O C5M C5L 108.6(7) . . ?
C5N C5M H5M 104.4 . . ?
C5O C5M H5M 104.4 . . ?
C5L C5M H5M 104.4 . . ?
C5M C5N H5N1 109.5 . . ?
C5M C5N H5N2 109.5 . . ?
H5N1 C5N H5N2 109.5 . . ?
C5M C5N H5N3 109.5 . . ?
H5N1 C5N H5N3 109.5 . . ?
H5N2 C5N H5N3 109.5 . . ?
C5M C5O H5O1 109.5 . . ?
C5M C5O H5O2 109.5 . . ?
H5O1 C5O H5O2 109.5 . . ?
C5M C5O H5O3 109.5 . . ?
H5O1 C5O H5O3 109.5 . . ?
H5O2 C5O H5O3 109.5 . . ?
C1C C5Z C5E 113.5(4) . . ?
C1C C5Z H5Z1 108.9 . . ?
C5E C5Z H5Z1 108.9 . . ?
C1C C5Z H5Z2 108.9 . . ?
C5E C5Z H5Z2 108.9 . . ?
H5Z1 C5Z H5Z2 107.7 . . ?
N6A C6B C6C 112.4(4) . . ?
N6A C6B H6B1 109.1 . . ?
C6C C6B H6B1 109.1 . . ?
N6A C6B H6B2 109.1 . . ?
C6C C6B H6B2 109.1 . . ?
H6B1 C6B H6B2 107.9 . . ?
C6D C6C C6B 111.4(4) . . ?
C6D C6C H6C1 109.4 . . ?
C6B C6C H6C1 109.4 . . ?
C6D C6C H6C2 109.4 . . ?
C6B C6C H6C2 109.4 . . ?
H6C1 C6C H6C2 108 . . ?
N6E C6D C6C 111.3(4) . . ?
N6E C6D H6D1 109.4 . . ?
C6C C6D H6D1 109.4 . . ?
N6E C6D H6D2 109.4 . . ?
C6C C6D H6D2 109.4 . . ?
H6D1 C6D H6D2 108 . . ?
N6E C6F C6G 112.3(5) . . ?
N6E C6F H6F1 109.1 . . ?
C6G C6F H6F1 109.1 . . ?
N6E C6F H6F2 109.1 . . ?
C6G C6F H6F2 109.1 . . ?
H6F1 C6F H6F2 107.9 . . ?
C6F C6G C6F 112.7(7) 3 . ?
C6F C6G H6G1 109.1 3 . ?
C6F C6G H6G1 109.1 . . ?
C6F C6G H6G2 109.1 3 . ?
C6F C6G H6G2 109.1 . . ?
H6G1 C6G H6G2 107.8 . . ?
C5A C5P C5Q 112.7(5) . . ?
C5A C5P C5S 109.1(4) . . ?
C5Q C5P C5S 108.8(5) . . ?
C5A C5P C5R 110.2(5) . . ?
C5Q C5P C5R 108.4(5) . . ?
C5S C5P C5R 107.4(5) . . ?
C5P C5Q H5Q1 109.5 . . ?
C5P C5Q H5Q2 109.5 . . ?
H5Q1 C5Q H5Q2 109.5 . . ?
C5P C5Q H5Q3 109.5 . . ?
H5Q1 C5Q H5Q3 109.5 . . ?
H5Q2 C5Q H5Q3 109.5 . . ?
C5P C5R H5R1 109.5 . . ?
C5P C5R H5R2 109.5 . . ?
H5R1 C5R H5R2 109.5 . . ?
C5P C5R H5R3 109.5 . . ?
H5R1 C5R H5R3 109.5 . . ?
H5R2 C5R H5R3 109.5 . . ?
C5P C5S H5S1 109.5 . . ?
C5P C5S H5S2 109.5 . . ?
H5S1 C5S H5S2 109.5 . . ?
C5P C5S H5S3 109.5 . . ?
H5S1 C5S H5S3 109.5 . . ?
H5S2 C5S H5S3 109.5 . . ?
C6B N6A H6A1 109.5 . . ?
C6B N6A H6A2 109.5 . . ?
H6A1 N6A H6A2 109.5 . . ?
C6B N6A H6A3 109.5 . . ?
H6A1 N6A H6A3 109.5 . . ?
H6A2 N6A H6A3 109.5 . . ?
C6F N6E C6D 112.3(5) . . ?
C6F N6E H6E 123.9 . . ?
C6D N6E H6E 123.9 . . ?
C1D O1G C1H 113.0(4) . . ?
C2D O2G C2H 115.1(4) . . ?
C3D O3G C3H 115.5(4) . . ?
C4D O4G C4HA 125.5(6) . . ?
C4D O4G C4HB 94.3(8) . . ?
C5D O5G C5H 112.9(4) . . ?
C2SO O1SO H1SO 109.5 . . ?
F2SO C1SO F1SO 107.7(6) . . ?
F2SO C1SO F3SO 107.1(6) . . ?
F1SO C1SO F3SO 105.5(6) . . ?
F2SO C1SO C2SO 111.7(6) . . ?
F1SO C1SO C2SO 113.9(6) . . ?
F3SO C1SO C2SO 110.6(6) . . ?
O1SO C2SO C1SO 112.6(6) . . ?
O1SO C2SO H2S4 109.1 . . ?
C1SO C2SO H2S4 109.1 . . ?
O1SO C2SO H2S5 109.1 . . ?
C1SO C2SO H2S5 109.1 . . ?
H2S4 C2SO H2S5 107.8 . . ?
C4SO O2SO H2SO 109.5 . . ?
F5SO C3SO F6SO 103.7(10) . . ?
F5SO C3SO F4SO 105.9(9) . . ?
F6SO C3SO F4SO 111.0(12) . . ?
F5SO C3SO C4SO 115.1(11) . . ?
F6SO C3SO C4SO 112.7(9) . . ?
F4SO C3SO C4SO 108.3(10) . . ?
O2SO C4SO C3SO 114.6(10) . . ?
O2SO C4SO H4S4 108.6 . . ?
C3SO C4SO H4S4 108.6 . . ?
O2SO C4SO H4S5 108.6 . . ?
C3SO C4SO H4S5 108.6 . . ?
H4S4 C4SO H4S5 107.6 . . ?
C6SO O3SO H3SO 109.5 . . ?
F8SO C5SO F9SO 108.8(6) . . ?
F8SO C5SO F7SO 103.2(8) . . ?
F9SO C5SO F7SO 105.1(6) . . ?
F8SO C5SO C6SO 116.4(7) . . ?
F9SO C5SO C6SO 112.0(8) . . ?
F7SO C5SO C6SO 110.4(7) . . ?
O3SO C6SO C5SO 112.2(7) . . ?
O3SO C6SO H6S1 109.2 . . ?
C5SO C6SO H6S1 109.2 . . ?
O3SO C6SO H6S2 109.2 . . ?
C5SO C6SO H6S2 109.2 . . ?
H6S1 C6SO H6S2 107.9 . . ?

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
C2H H2H2 F4SO 0.99 2.55 3.353(10) 138.1 .
C3I H3I2 F2SO 0.99 2.59 3.427(9) 142.6 .
C5I H5I1 F2SO 0.99 2.6 3.510(8) 152.2 8_665
O1SO H1SO O1M 0.84 1.71 2.547(7) 170.8 4_546
C6SO H6S2 O1M 0.99 2.39 3.146(9) 133.1 .
C2H H2H2 F4SO 0.99 2.55 3.353(10) 138.1 .
C2I H2I1 O1M 0.99 2.65 3.564(7) 153.4 .
C3I H3I2 F2SO 0.99 2.59 3.427(9) 142.6 .
C5I H5I1 F2SO 0.99 2.6 3.510(8) 152.2 8_665
O1SO H1SO O1M 0.84 1.71 2.547(7) 170.8 4_546
C6SO H6S2 O1M 0.99 2.39 3.146(9) 133.1 .


####################################################################### 
# 
# 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_1
_audit_block_doi                 10.5517/cc1kr07k
_database_code_depnum_ccdc_archive 'CCDC 1452078'
_audit_update_record             
;
2016-02-22 deposited with the CCDC.
2016-04-14 downloaded from the CCDC.
;

_audit_creation_date             2016-02-21T20:58:27-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'

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

_chemical_formula_sum            'C86 H133 N2 O7'
_chemical_formula_weight         1306.94

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

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

_cell_length_a                   23.450(10)
_cell_length_b                   23.020(10)
_cell_length_c                   32.88(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     17749(15)
_cell_formula_units_Z            8
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    16955
_cell_measurement_theta_max      6.253
_cell_measurement_theta_min      24.057


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

_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.07
_exptl_crystal_density_diffrn    0.978
_exptl_crystal_F_000             5752
_exptl_crystal_colour            colorless
_exptl_crystal_description       platelet


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

_exptl_absorpt_coefficient_mu    0.051
_exptl_absorpt_correction_type   none
_shelx_estimated_absorpt_T_min   0.989
_shelx_estimated_absorpt_T_max   0.996

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

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.6525
_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     0.0256
_diffrn_reflns_number            16955
_diffrn_reflns_theta_min         6.253
_diffrn_reflns_theta_max         24.057
_diffrn_reflns_theta_full        23.048
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.935
_diffrn_reflns_Laue_measured_fraction_full 0.931
_diffrn_reflns_Laue_measured_fraction_max 0.935
_diffrn_reflns_point_group_measured_fraction_full 0.931
_diffrn_reflns_point_group_measured_fraction_max 0.935
_reflns_Friedel_coverage         0
_reflns_number_total             16955
_reflns_number_gt                13065
_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                                   #
#----------------------------------------------------------------------------#


_reflns_special_details          
;
The structure shows several disordered moiteties. At the lower rim of the 
calixarene two alkyl chains were found disordered over two orientations, 
refined at 0.7/0.3 and 0.5/0.5 partial occupancy. 
The spermine guest shows disorder over two orientation, refined at equal 
partial occupancy. 
Restrains (DFIX, DANG, SAME) were applied on bond length and 
angle and thermal parameters (SIMU) for atoms involved in disordered 
fragments.  

DFIX     1.50    0.01  C6G C6G_$1 C6GA C6GA_$1
DFIX     1.470   0.005 N6E C6F N6E C6D
DFIX     1.470   0.005 N6Ea C6Fa N6Ea C6D
dfix     1.500   0.005 C6F C6G
dfix     1.500   0.005 C6Fa C6Ga
DANG     2.500   0.040 C6F C6D C6g N6e c6f c6g_$1 n6e c6c
DANG     2.500   0.020 C6Fa C6D C6ga N6ea c6fa c6ga_$1 n6ea c6c
DFIX     1.500   0.020 C4MA C4OA
simu     c4ia c4la c4ma c4na c4oa
simu     c4ib c4lb c4mb c4nb c4ob
simu     c3i c3l c3m c3n c3o
simu     c3ia c3la c3ma c3na c3oa
simu     o1m c1i  c1h o1g
simu     c3f c3a c3p c3ss  c3r c3q
simu     c4a c4p c4q c4r c4s
simu   0.01  n6a c6b c6c c6d n6e c6f c6g
simu   0.01  n6a c6b c6c c6d n6ea c6fa c6ga'


The cell contained severely disordered solvent molecules with partial 
occupancy, that were not modelled but taken into account using the 
SQUEEZE/PLATON8 procedure. The residual electron density of  
518.7  electrons/cell found in the inner space of the crystal (corresponding 
to about 13.4 % of the cell volume) was attributed to 10 trifluoroethanol (TFE) 
solvent molecules. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1656P)²+12.5733P] 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       0.018(2)
_refine_ls_number_reflns         16955
_refine_ls_number_parameters     971
_refine_ls_number_restraints     224
_refine_ls_R_factor_all          0.1338
_refine_ls_R_factor_gt           0.1128
_refine_ls_wR_factor_ref         0.3384
_refine_ls_wR_factor_gt          0.3043
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.078
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0
_refine_diff_density_max         0.667
_refine_diff_density_min         -0.466
_refine_diff_density_rms         0.047

#----------------------------------------------------------------------------#
#                   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 0.0024 0.0013 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0049 0.0027 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0088 0.0051 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C2D C 0.31595(12) 0.29376(12) 0.32292(10) 0.0561(7) Uani 1 1 d . . . . .
C2E C 0.26317(12) 0.32178(11) 0.32162(10) 0.0563(7) Uani 1 1 d . . . . .
C5C C 0.18732(13) 0.01992(12) 0.37937(10) 0.0590(7) Uani 1 1 d . . . . .
C2C C 0.33656(13) 0.26340(12) 0.28938(10) 0.0589(7) Uani 1 1 d . . . . .
C5D C 0.24633(13) 0.02535(12) 0.37751(10) 0.0582(7) Uani 1 1 d . . . . .
C5I C 0.34893(13) -0.00023(14) 0.45818(11) 0.0624(7) Uani 1 1 d . . . . .
H5I1 H 0.3351 0.0249 0.4805 0.075 Uiso 1 1 calc R U . . .
H5I2 H 0.3785 0.0213 0.4429 0.075 Uiso 1 1 calc R U . . .
C3C C 0.18197(12) 0.33912(12) 0.37210(11) 0.0601(7) Uani 1 1 d . . . . .
C3D C 0.17231(12) 0.29950(14) 0.40330(11) 0.0613(8) Uani 1 1 d . . . . .
C5H C 0.30041(13) -0.01517(12) 0.43046(10) 0.0579(7) Uani 1 1 d . . . . .
H5H1 H 0.3141 -0.0414 0.4087 0.069 Uiso 1 1 calc R U . . .
H5H2 H 0.2705 -0.0358 0.446 0.069 Uiso 1 1 calc R U . . .
C4D C 0.12628(13) 0.13021(15) 0.43521(10) 0.0619(7) Uani 1 1 d . . . . .
C2B C 0.30461(15) 0.26304(14) 0.25409(11) 0.0651(8) Uani 1 1 d . . . . .
H2B H 0.3188 0.2427 0.2311 0.078 Uiso 1 1 calc R U . . .
C5B C 0.15783(14) 0.00921(14) 0.34277(11) 0.0637(8) Uani 1 1 d . . . . .
H5B H 0.1176 0.0048 0.3435 0.076 Uiso 1 1 calc R U . . .
C5E C 0.27590(13) 0.02249(13) 0.34084(12) 0.0643(8) Uani 1 1 d . . . . .
C3Z C 0.10611(14) 0.23791(17) 0.44736(12) 0.0716(9) Uani 1 1 d . . . . .
H14A H 0.075 0.2524 0.465 0.086 Uiso 1 1 calc R U . . .
H14B H 0.1407 0.2342 0.4644 0.086 Uiso 1 1 calc R U . . .
C1D C 0.37171(14) 0.12869(15) 0.31342(12) 0.0706(9) Uani 1 1 d . . . . .
C4A C 0.02007(13) 0.11489(17) 0.39799(12) 0.0716(9) Uani 1 1 d . U . . .
C2H C 0.38414(14) 0.34146(15) 0.36423(11) 0.0657(8) Uani 1 1 d . . . . .
H2H1 H 0.3634 0.3784 0.36 0.079 Uiso 1 1 calc R U . . .
H2H2 H 0.4159 0.3394 0.3444 0.079 Uiso 1 1 calc R U . . .
C5A C 0.18564(15) 0.00493(15) 0.30571(11) 0.0674(8) Uani 1 1 d . . . . .
C1E C 0.38721(14) 0.16699(14) 0.28234(12) 0.0694(9) Uani 1 1 d . . . . .
C4F C 0.05890(14) 0.06886(16) 0.40158(11) 0.0680(8) Uani 1 1 d . . . . .
H4F H 0.0483 0.0316 0.3917 0.082 Uiso 1 1 calc R U . . .
C1C C 0.36095(14) 0.07010(15) 0.30598(13) 0.0718(9) Uani 1 1 d . . . . .
C3B C 0.13430(13) 0.36389(13) 0.35331(12) 0.0662(9) Uani 1 1 d . . . . .
H3B H 0.1402 0.391 0.332 0.079 Uiso 1 1 calc R U . . .
C1Z C 0.39369(15) 0.23147(15) 0.29056(13) 0.0724(9) Uani 1 1 d . . . . .
H24A H 0.4195 0.2486 0.27 0.087 Uiso 1 1 calc R U . . .
H24B H 0.4114 0.237 0.3176 0.087 Uiso 1 1 calc R U . . .
C2A C 0.25214(16) 0.29157(14) 0.25111(11) 0.0674(8) Uani 1 1 d . . . . .
C5L C 0.37428(15) -0.05566(16) 0.47567(12) 0.0725(9) Uani 1 1 d . . . . .
H5L1 H 0.3828 -0.0825 0.4529 0.087 Uiso 1 1 calc R U . . .
H5L2 H 0.3451 -0.0745 0.493 0.087 Uiso 1 1 calc R U . . .
C4C C 0.08966(13) 0.17736(16) 0.43171(11) 0.0648(8) Uani 1 1 d . . . . .
C4Z C 0.15513(14) 0.02579(15) 0.41899(11) 0.0643(8) Uani 1 1 d . . . . .
H28A H 0.1828 0.0317 0.4413 0.077 Uiso 1 1 calc R U . . .
H28B H 0.1345 -0.0109 0.4244 0.077 Uiso 1 1 calc R U . . .
C2Z C 0.24131(13) 0.35531(13) 0.35836(11) 0.0620(8) Uani 1 1 d . . . . .
H29A H 0.268 0.349 0.3813 0.074 Uiso 1 1 calc R U . . .
H29B H 0.2418 0.3973 0.3518 0.074 Uiso 1 1 calc R U . . .
C3E C 0.11732(14) 0.28238(15) 0.41491(11) 0.0662(8) Uani 1 1 d . . . . .
C5F C 0.24468(15) 0.01215(16) 0.30556(12) 0.0718(9) Uani 1 1 d . . . . .
H5F H 0.2644 0.0099 0.2804 0.086 Uiso 1 1 calc R U . . .
C1B C 0.36895(15) 0.04976(15) 0.26672(13) 0.0749(10) Uani 1 1 d . . . . .
H1B H 0.363 0.0097 0.2614 0.09 Uiso 1 1 calc R U . . .
C2L C 0.45133(16) 0.38366(19) 0.41652(13) 0.0796(10) Uani 1 1 d . . . . .
H2L1 H 0.4347 0.4225 0.4115 0.096 Uiso 1 1 calc R U . . .
H2L2 H 0.4838 0.3785 0.3976 0.096 Uiso 1 1 calc R U . . .
C1A C 0.38544(15) 0.08579(16) 0.23480(13) 0.0752(10) Uani 1 1 d . . . . .
C1F C 0.39404(14) 0.14418(15) 0.24393(12) 0.0717(9) Uani 1 1 d . . . . .
H1F H 0.4052 0.1696 0.2226 0.086 Uiso 1 1 calc R U . . .
C4B C 0.03683(14) 0.16829(17) 0.41315(11) 0.0692(8) Uani 1 1 d . . . . .
H4B H 0.0113 0.2002 0.4108 0.083 Uiso 1 1 calc R U . . .
C3P C 0.02760(15) 0.38279(17) 0.34591(18) 0.0911(14) Uani 1 1 d . U . . .
C3A C 0.07896(14) 0.35062(14) 0.36440(14) 0.0720(10) Uani 1 1 d . U . . .
C3F C 0.07168(13) 0.30979(17) 0.39483(14) 0.0755(10) Uani 1 1 d . U . . .
H3F H 0.0339 0.2997 0.4026 0.091 Uiso 1 1 calc R U . . .
C5Z C 0.34054(15) 0.03066(16) 0.33960(14) 0.0782(10) Uani 1 1 d . . . . .
H40A H 0.3532 0.0468 0.366 0.094 Uiso 1 1 calc R U . . .
H40B H 0.3588 -0.0078 0.3363 0.094 Uiso 1 1 calc R U . . .
C2I C 0.40703(16) 0.3381(2) 0.40752(12) 0.0808(10) Uani 1 1 d . . . . .
H2I1 H 0.3749 0.3427 0.4268 0.097 Uiso 1 1 calc R U . . .
H2I2 H 0.4239 0.2992 0.412 0.097 Uiso 1 1 calc R U . . .
C2P C 0.22138(19) 0.29171(19) 0.20976(14) 0.0871(11) Uani 1 1 d . . . . .
C1P C 0.39293(19) 0.06349(17) 0.19108(15) 0.0886(12) Uani 1 1 d . . . . .
C1H C 0.4186(2) 0.1500(2) 0.37448(15) 0.0932(12) Uani 1 1 d . U . . .
H1H1 H 0.4467 0.1742 0.3597 0.112 Uiso 1 1 calc R U . A 2
H1H2 H 0.434 0.11 0.3764 0.112 Uiso 1 1 calc R U . A 2
C3R C 0.0145(2) 0.4336(2) 0.37531(17) 0.1006(14) Uani 1 1 d . U . . .
H3RA H -0.0165 0.4573 0.3641 0.151 Uiso 1 1 calc R U . . .
H3RB H 0.0487 0.4577 0.3786 0.151 Uiso 1 1 calc R U . . .
H3RC H 0.0031 0.418 0.4018 0.151 Uiso 1 1 calc R U . . .
C5Q C 0.09049(19) -0.0048(3) 0.27044(16) 0.0996(14) Uani 1 1 d . . . . .
H5QA H 0.0795 0.0338 0.2803 0.149 Uiso 1 1 calc R U . . .
H5QB H 0.0724 -0.012 0.244 0.149 Uiso 1 1 calc R U . . .
H5QC H 0.078 -0.0343 0.29 0.149 Uiso 1 1 calc R U . . .
C4P C -0.03831(15) 0.1047(2) 0.37778(18) 0.0983(15) Uani 1 1 d . U . . .
C5P C 0.15406(18) -0.0075(2) 0.26586(12) 0.0861(12) Uani 1 1 d . . . . .
C2Q C 0.2115(2) 0.2300(2) 0.19539(15) 0.1028(15) Uani 1 1 d . . . . .
H2QA H 0.1909 0.2306 0.1695 0.154 Uiso 1 1 calc R U . . .
H2QB H 0.1889 0.209 0.2157 0.154 Uiso 1 1 calc R U . . .
H2QC H 0.2483 0.2105 0.1917 0.154 Uiso 1 1 calc R U . . .
C3H C 0.24468(17) 0.30992(19) 0.45446(14) 0.0837(11) Uani 1 1 d . . . . .
H3H1 H 0.2859 0.301 0.4555 0.1 Uiso 0.3 1 calc R U P B 1
H3H2 H 0.2407 0.3512 0.4465 0.1 Uiso 0.3 1 calc R U P B 1
H3H3 H 0.2676 0.34 0.4405 0.1 Uiso 0.7 1 calc R U P C 2
H3H4 H 0.2134 0.3303 0.4687 0.1 Uiso 0.7 1 calc R U P C 2
C5M C 0.4284(2) -0.0478(3) 0.50075(18) 0.1106(17) Uani 1 1 d . . . . .
H5M H 0.4562 -0.0247 0.4843 0.133 Uiso 1 1 calc R U . D 2
C3SS C 0.0411(2) 0.4080(3) 0.30373(17) 0.1084(16) Uani 1 1 d . U . . .
H3SA H 0.0535 0.3767 0.2856 0.163 Uiso 1 1 calc R U . . .
H3SB H 0.0715 0.437 0.3062 0.163 Uiso 1 1 calc R U . . .
H3SC H 0.0068 0.4264 0.2926 0.163 Uiso 1 1 calc R U . . .
C4SS C -0.0701(2) 0.1608(3) 0.37045(19) 0.1102(16) Uani 1 1 d . . . . .
H4SA H -0.1079 0.1522 0.3591 0.165 Uiso 1 1 calc R U . . .
H4SB H -0.0487 0.1849 0.3512 0.165 Uiso 1 1 calc R U . . .
H4SC H -0.0745 0.1817 0.3962 0.165 Uiso 1 1 calc R U . . .
C1R C 0.3793(2) -0.0011(2) 0.18695(18) 0.1010(15) Uani 1 1 d . . . . .
H1RA H 0.3835 -0.0129 0.1585 0.151 Uiso 1 1 calc R U . . .
H1RB H 0.3401 -0.0083 0.1959 0.151 Uiso 1 1 calc R U . . .
H1RC H 0.4057 -0.0237 0.2039 0.151 Uiso 1 1 calc R U . . .
C1S C 0.3512(3) 0.0958(2) 0.16308(18) 0.1086(16) Uani 1 1 d . . . . .
H1SA H 0.3608 0.1372 0.1627 0.163 Uiso 1 1 calc R U . . .
H1SB H 0.3122 0.0907 0.1732 0.163 Uiso 1 1 calc R U . . .
H1SC H 0.3541 0.0801 0.1355 0.163 Uiso 1 1 calc R U . . .
C6B C 0.2368(3) 0.1696(2) 0.3463(2) 0.118(2) Uani 1 1 d . U . . .
H6B1 H 0.2551 0.2018 0.3312 0.141 Uiso 1 1 calc R U . . .
H6B2 H 0.2486 0.1327 0.3332 0.141 Uiso 1 1 calc R U . . .
C1Q C 0.4552(2) 0.0731(2) 0.1786(2) 0.1142(19) Uani 1 1 d . . . . .
H1QA H 0.4653 0.1141 0.1823 0.171 Uiso 1 1 calc R U . . .
H1QB H 0.4601 0.0624 0.1499 0.171 Uiso 1 1 calc R U . . .
H1QC H 0.4801 0.0489 0.1955 0.171 Uiso 1 1 calc R U . . .
C2M C 0.4732(2) 0.3811(3) 0.45996(17) 0.1093(16) Uani 1 1 d . . . . .
H2MA H 0.4418 0.388 0.4799 0.131 Uiso 0.6 1 calc R U P E 1
H2MB H 0.491 0.3425 0.4657 0.131 Uiso 0.4 1 calc R U P F 2
C5R C 0.1727(3) -0.0662(3) 0.2508(2) 0.149(3) Uani 1 1 d . . . G 2
H5RA H 0.1524 -0.0966 0.2658 0.224 Uiso 1 1 calc R U . G 2
H5RB H 0.2139 -0.0706 0.255 0.224 Uiso 1 1 calc R U . G 2
H5RC H 0.1641 -0.0696 0.2217 0.224 Uiso 1 1 calc R U . G 2
C1I C 0.4097(3) 0.1735(2) 0.41531(17) 0.1045(16) Uani 1 1 d . U . H 2
C5S C 0.1712(3) 0.0387(4) 0.23381(19) 0.136(2) Uani 1 1 d . . . I 2
H5SA H 0.1537 0.0291 0.2076 0.204 Uiso 1 1 calc R U . I 2
H5SB H 0.2128 0.0393 0.2309 0.204 Uiso 1 1 calc R U . I 2
H5SC H 0.1579 0.077 0.2427 0.204 Uiso 1 1 calc R U . I 2
C5O C 0.4547(3) -0.1083(4) 0.5090(3) 0.176(4) Uani 1 1 d . . . J 2
H5O1 H 0.4609 -0.1285 0.4832 0.264 Uiso 1 1 calc R U . J 2
H5O2 H 0.4287 -0.131 0.526 0.264 Uiso 1 1 calc R U . J 2
H5O3 H 0.4912 -0.1036 0.5231 0.264 Uiso 1 1 calc R U . J 2
C4Q C -0.0269(3) 0.0804(4) 0.3332(3) 0.153(3) Uani 1 1 d . U . K 2
H4QA H -0.0042 0.1085 0.3178 0.23 Uiso 0.5 1 calc R U P K 2
H4QB H -0.0062 0.0435 0.335 0.23 Uiso 0.5 1 calc R U P K 2
H4QC H -0.0634 0.0741 0.3193 0.23 Uiso 0.5 1 calc R U P K 2
H4QD H -0.045 0.0422 0.3303 0.23 Uiso 0.5 1 calc R U P K 2
H4QE H -0.043 0.1073 0.3131 0.23 Uiso 0.5 1 calc R U P K 2
H4QF H 0.0142 0.0766 0.3287 0.23 Uiso 0.5 1 calc R U P K 2
C2S C 0.2594(3) 0.3221(3) 0.17772(17) 0.134(2) Uani 1 1 d . . . L 2
H2SA H 0.2977 0.305 0.1782 0.202 Uiso 1 1 calc R U . L 2
H2SB H 0.262 0.3637 0.184 0.202 Uiso 1 1 calc R U . L 2
H2SC H 0.2427 0.3171 0.1506 0.202 Uiso 1 1 calc R U . L 2
C2R C 0.1653(3) 0.3234(4) 0.2135(2) 0.167(4) Uani 1 1 d . . . M 2
H2RA H 0.1419 0.3157 0.1894 0.25 Uiso 1 1 calc R U . M 2
H2RB H 0.1724 0.3652 0.2157 0.25 Uiso 1 1 calc R U . M 2
H2RC H 0.1452 0.3099 0.2379 0.25 Uiso 1 1 calc R U . M 2
C3Q C -0.0241(3) 0.3421(3) 0.3436(4) 0.187(5) Uani 1 1 d . U . N 2
H3Q1 H -0.0322 0.3264 0.3707 0.281 Uiso 0.5 1 calc R U P N 2
H3Q2 H -0.0573 0.3638 0.3338 0.281 Uiso 0.5 1 calc R U P N 2
H3Q3 H -0.0158 0.3102 0.3248 0.281 Uiso 0.5 1 calc R U P N 2
H3Q4 H -0.0381 0.3405 0.3155 0.281 Uiso 0.5 1 calc R U P N 2
H3Q5 H -0.0129 0.3031 0.3524 0.281 Uiso 0.5 1 calc R U P N 2
H3Q6 H -0.0544 0.3568 0.3614 0.281 Uiso 0.5 1 calc R U P N 2
C4R C -0.0725(3) 0.0663(5) 0.4046(4) 0.265(8) Uani 1 1 d . U . O 2
H4R1 H -0.0517 0.03 0.4093 0.397 Uiso 0.5 1 calc R U P O 1
H4R2 H -0.0792 0.0858 0.4306 0.397 Uiso 0.5 1 calc R U P O 1
H4R3 H -0.1091 0.0578 0.3915 0.397 Uiso 0.5 1 calc R U P O 1
H4R4 H -0.0517 0.03 0.4093 0.397 Uiso 0.5 1 calc R U P O 2
H4R5 H -0.0792 0.0858 0.4306 0.397 Uiso 0.5 1 calc R U P O 2
H4R6 H -0.1091 0.0578 0.3915 0.397 Uiso 0.5 1 calc R U P O 2
C4E C 0.11250(13) 0.07595(15) 0.41911(10) 0.0618(7) Uani 1 1 d . . . . .
C2F C 0.23281(14) 0.31973(13) 0.28524(12) 0.0647(8) Uani 1 1 d . . . . .
H2F H 0.1969 0.3388 0.284 0.078 Uiso 1 1 calc R U . . .
C5N C 0.4170(4) -0.0161(4) 0.5387(2) 0.156(3) Uani 1 1 d . . . . .
H5N1 H 0.4091 0.0247 0.5325 0.234 Uiso 1 1 calc R U . . .
H5N2 H 0.4504 -0.0187 0.5566 0.234 Uiso 1 1 calc R U . . .
H5N3 H 0.3839 -0.0333 0.5524 0.234 Uiso 1 1 calc R U . . .
N6A N 0.25819(18) 0.17000(14) 0.38916(16) 0.1071(15) Uani 1 1 d . U . . .
H6A1 H 0.2504 0.205 0.4008 0.161 Uiso 1 1 calc R U . . .
H6A2 H 0.2965 0.1639 0.3893 0.161 Uiso 1 1 calc R U . . .
H6A3 H 0.2407 0.1413 0.4035 0.161 Uiso 1 1 calc R U . . .
O3G O 0.21879(9) 0.27412(10) 0.42309(8) 0.0650(6) Uani 1 1 d . . . . .
O2G O 0.34662(9) 0.29346(9) 0.35897(7) 0.0628(5) Uani 1 1 d . . . . .
O1G O 0.36582(11) 0.14930(11) 0.35279(8) 0.0769(7) Uani 1 1 d . U . . .
O5G O 0.27683(9) 0.03665(8) 0.41267(7) 0.0602(5) Uani 1 1 d . . . . .
O4G O 0.17979(9) 0.13750(10) 0.45334(7) 0.0663(6) Uani 1 1 d . . . . .
O1L O 0.36096(18) 0.17850(19) 0.42894(11) 0.1252(14) Uani 1 1 d . . . . .
O1M O 0.4549(2) 0.1862(2) 0.43441(13) 0.1328(15) Uani 1 1 d . U . . .
C4H C 0.1776(2) 0.1308(3) 0.49690(14) 0.0998(14) Uani 1 1 d . . . . .
H4HD H 0.1604 0.1658 0.5094 0.12 Uiso 0.5 1 calc R U P P 1
H4HE H 0.1537 0.0969 0.5041 0.12 Uiso 0.5 1 calc R U P P 1
H4HF H 0.1983 0.1645 0.5084 0.12 Uiso 0.5 1 calc R U P Q 2
H4HG H 0.1371 0.1357 0.5047 0.12 Uiso 0.5 1 calc R U P Q 2
C4IA C 0.2333(3) 0.1229(4) 0.5117(2) 0.0752(18) Uani 0.5 1 d . U P R 1
H4IF H 0.2551 0.1594 0.5082 0.09 Uiso 0.5 1 calc R U P R 1
H4IG H 0.2524 0.0923 0.4956 0.09 Uiso 0.5 1 calc R U P R 1
C4LA C 0.2337(5) 0.1055(4) 0.5570(3) 0.084(2) Uani 0.5 1 d . U P R 1
H4LH H 0.2739 0.1013 0.5657 0.1 Uiso 0.5 1 calc R U P R 1
H4LI H 0.2172 0.1381 0.5728 0.1 Uiso 0.5 1 calc R U P R 1
C4MA C 0.2031(6) 0.0521(7) 0.5685(4) 0.092(3) Uani 0.5 1 d D U P R 1
H4MA H 0.1616 0.0586 0.5632 0.11 Uiso 0.5 1 calc R U P R 1
C4NA C 0.2227(6) -0.0005(5) 0.5420(4) 0.115(3) Uani 0.5 1 d . U P R 1
H4NJ H 0.2017 -0.0353 0.5503 0.172 Uiso 0.5 1 calc R U P R 1
H4NK H 0.215 0.0078 0.5133 0.172 Uiso 0.5 1 calc R U P R 1
H4NL H 0.2636 -0.0069 0.5458 0.172 Uiso 0.5 1 calc R U P R 1
C4OA C 0.2106(7) 0.0383(7) 0.6153(5) 0.097(4) Uani 0.5 1 d D U P R 1
H4OM H 0.1898 0.0026 0.622 0.145 Uiso 0.5 1 calc R U P R 1
H4ON H 0.2511 0.0331 0.6215 0.145 Uiso 0.5 1 calc R U P R 1
H4OO H 0.1953 0.0705 0.6314 0.145 Uiso 0.5 1 calc R U P R 1
C4IB C 0.1964(4) 0.0841(4) 0.5170(3) 0.083(2) Uani 0.5 1 d . U P R 2
H4IA H 0.2355 0.076 0.5071 0.1 Uiso 0.5 1 calc R U P R 2
H4IB H 0.1724 0.0509 0.5085 0.1 Uiso 0.5 1 calc R U P R 2
C4LB C 0.1986(6) 0.0837(7) 0.5628(3) 0.094(3) Uani 0.5 1 d . U P R 2
H4LC H 0.2258 0.1141 0.5716 0.113 Uiso 0.5 1 calc R U P R 2
H4LD H 0.1605 0.0948 0.5732 0.113 Uiso 0.5 1 calc R U P R 2
C4MB C 0.2154(6) 0.0279(7) 0.5825(6) 0.105(4) Uani 0.5 1 d . U P R 2
H4MB H 0.1888 -0.0032 0.5731 0.126 Uiso 0.5 1 calc R U P R 2
C4NB C 0.2740(6) 0.0113(7) 0.5710(4) 0.136(5) Uani 0.5 1 d . U P R 2
H4NE H 0.284 -0.0254 0.5843 0.204 Uiso 0.5 1 calc R U P R 2
H4NF H 0.2763 0.0066 0.5415 0.204 Uiso 0.5 1 calc R U P R 2
H4NG H 0.3006 0.0417 0.5797 0.204 Uiso 0.5 1 calc R U P R 2
C4OB C 0.2122(14) 0.0316(13) 0.6299(7) 0.155(9) Uani 0.5 1 d . U P R 2
H4OH H 0.1735 0.0426 0.6381 0.233 Uiso 0.5 1 calc R U P R 2
H4OI H 0.2217 -0.0064 0.6417 0.233 Uiso 0.5 1 calc R U P R 2
H4OJ H 0.2393 0.0607 0.6397 0.233 Uiso 0.5 1 calc R U P R 2
C2O C 0.5046(8) 0.3314(8) 0.4700(6) 0.133(5) Uiso 0.4 1 d . . P S 1
H2O1 H 0.4798 0.2972 0.4686 0.2 Uiso 0.4 1 calc R U P S 1
H2O2 H 0.5363 0.3268 0.4508 0.2 Uiso 0.4 1 calc R U P S 1
H2O3 H 0.5198 0.3353 0.4976 0.2 Uiso 0.4 1 calc R U P S 1
C2N C 0.518(2) 0.424(3) 0.4642(16) 0.22(2) Uiso 0.4 1 d . . P S 1
H2N1 H 0.5025 0.4625 0.458 0.333 Uiso 0.4 1 calc R U P S 1
H2N2 H 0.5324 0.4234 0.4921 0.333 Uiso 0.4 1 calc R U P S 1
H2N3 H 0.5489 0.4149 0.4453 0.333 Uiso 0.4 1 calc R U P S 1
C2OA C 0.4309(7) 0.3947(9) 0.4901(4) 0.188(7) Uani 0.6 1 d . . P S 2
H2O4 H 0.4479 0.3922 0.5172 0.282 Uiso 0.6 1 calc R U P S 2
H2O5 H 0.4165 0.4342 0.4855 0.282 Uiso 0.6 1 calc R U P S 2
H2O6 H 0.3993 0.367 0.488 0.282 Uiso 0.6 1 calc R U P S 2
C2NA C 0.5167(10) 0.4305(11) 0.4671(5) 0.179(12) Uani 0.6 1 d . . P S 2
H2N4 H 0.5485 0.4263 0.448 0.268 Uiso 0.6 1 calc R U P S 2
H2N5 H 0.498 0.4681 0.4627 0.268 Uiso 0.6 1 calc R U P S 2
H2N6 H 0.531 0.4284 0.495 0.268 Uiso 0.6 1 calc R U P S 2
C3I C 0.2213(2) 0.3029(3) 0.49462(18) 0.0761(14) Uani 0.7 1 d D U P T 1
H3I1 H 0.2223 0.2613 0.5022 0.091 Uiso 0.7 1 calc R U P T 1
H3I2 H 0.1809 0.3155 0.4946 0.091 Uiso 0.7 1 calc R U P T 1
C3L C 0.2540(2) 0.3377(3) 0.5260(2) 0.094(2) Uani 0.7 1 d D U P T 1
H3L1 H 0.2939 0.3239 0.5264 0.113 Uiso 0.7 1 calc R U P T 1
H3L2 H 0.2544 0.3789 0.5174 0.113 Uiso 0.7 1 calc R U P T 1
C3M C 0.2314(3) 0.3348(4) 0.5677(3) 0.117(3) Uani 0.7 1 d D U P T 1
H3M H 0.1956 0.3585 0.5678 0.141 Uiso 0.7 1 calc R U P T 1
C3N C 0.2718(4) 0.3637(5) 0.5971(3) 0.125(3) Uani 0.7 1 d D U P T 1
H3N1 H 0.282 0.4024 0.5869 0.187 Uiso 0.7 1 calc R U P T 1
H3N2 H 0.2533 0.3675 0.6237 0.187 Uiso 0.7 1 calc R U P T 1
H3N3 H 0.3064 0.3402 0.5999 0.187 Uiso 0.7 1 calc R U P T 1
C3O C 0.2158(5) 0.2776(5) 0.5821(4) 0.152(4) Uani 0.7 1 d D U P T 1
H3O1 H 0.2014 0.2805 0.61 0.228 Uiso 0.7 1 calc R U P T 1
H3O2 H 0.1862 0.2613 0.5645 0.228 Uiso 0.7 1 calc R U P T 1
H3O3 H 0.2494 0.2523 0.5817 0.228 Uiso 0.7 1 calc R U P T 1
C3IA C 0.2766(6) 0.2869(6) 0.4818(4) 0.084(3) Uiso 0.3 1 d D U P T 2
H3I3 H 0.3124 0.2746 0.4683 0.1 Uiso 0.3 1 calc R U P T 2
H3I4 H 0.2574 0.2511 0.4913 0.1 Uiso 0.3 1 calc R U P T 2
C3LA C 0.2937(7) 0.3223(7) 0.5203(4) 0.091(4) Uiso 0.3 1 d D U P T 2
H3L3 H 0.3282 0.3047 0.5326 0.11 Uiso 0.3 1 calc R U P T 2
H3L4 H 0.3034 0.3625 0.5121 0.11 Uiso 0.3 1 calc R U P T 2
C3MA C 0.2483(15) 0.3243(18) 0.5509(9) 0.173(16) Uiso 0.3 1 d D U P T 2
H3MA H 0.2316 0.3638 0.5467 0.208 Uiso 0.3 1 calc R U P T 2
C3NA C 0.266(3) 0.326(4) 0.5943(10) 0.34(4) Uiso 0.3 1 d D U P T 2
H3N4 H 0.2985 0.3521 0.5975 0.511 Uiso 0.3 1 calc R U P T 2
H3N5 H 0.234 0.3398 0.611 0.511 Uiso 0.3 1 calc R U P T 2
H3N6 H 0.2767 0.2867 0.6031 0.511 Uiso 0.3 1 calc R U P T 2
C3OA C 0.2005(18) 0.287(3) 0.5432(19) 0.30(3) Uiso 0.3 1 d D U P T 2
H3O4 H 0.1725 0.2909 0.5651 0.45 Uiso 0.3 1 calc R U P T 2
H3O5 H 0.1829 0.2973 0.5172 0.45 Uiso 0.3 1 calc R U P T 2
H3O6 H 0.2136 0.2463 0.542 0.45 Uiso 0.3 1 calc R U P T 2
C6C C 0.1763(3) 0.1753(3) 0.3427(2) 0.136(2) Uani 1 1 d D U . . .
H6C1 H 0.1641 0.2119 0.3559 0.164 Uiso 0.8 1 calc R U P U 1
H6C2 H 0.1576 0.1427 0.3572 0.164 Uiso 0.8 1 calc R U P U 1
H6C3 H 0.1641 0.2119 0.3559 0.164 Uiso 0.2 1 calc R U P V 2
H6C4 H 0.1576 0.1427 0.3572 0.164 Uiso 0.2 1 calc R U P V 2
C6D C 0.1574(4) 0.1755(3) 0.2992(3) 0.168(3) Uani 1 1 d D U . . .
H6D1 H 0.1752 0.2102 0.2868 0.201 Uiso 0.5 1 calc R U P W 1
H6D2 H 0.176 0.1415 0.2865 0.201 Uiso 0.5 1 calc R U P W 1
H6D3 H 0.1646 0.2139 0.2866 0.201 Uiso 0.5 1 calc R U P X 2
H6D4 H 0.178 0.1454 0.2835 0.201 Uiso 0.5 1 calc R U P X 2
N6E N 0.0982(4) 0.1749(8) 0.2847(5) 0.195(5) Uani 0.5 1 d D U P Y 1
H6E1 H 0.0793 0.1429 0.279 0.234 Uiso 0.5 1 calc R U P Y 1
C6F C 0.0740(6) 0.2331(8) 0.2804(7) 0.216(6) Uani 0.5 1 d D U P Y 1
H6F1 H 0.094 0.2539 0.2583 0.259 Uiso 0.5 1 calc R U P Y 1
H6F2 H 0.08 0.255 0.306 0.259 Uiso 0.5 1 calc R U P Y 1
C6G C 0.0114(6) 0.2308(10) 0.2711(2) 0.223(7) Uani 0.5 1 d D U P Y 1
H6G1 H -0.0036 0.1955 0.2845 0.268 Uiso 0.5 1 calc R U P Y 1
H6G2 H -0.0062 0.2643 0.2852 0.268 Uiso 0.5 1 calc R U P Y 1
N6EA N 0.0962(4) 0.1630(5) 0.3003(4) 0.194(4) Uani 0.5 1 d D U P Y 2
H6E3 H 0.0815 0.1288 0.3061 0.233 Uiso 0.5 1 calc R U P Y 2
C6FA C 0.0623(6) 0.2149(5) 0.2904(4) 0.188(5) Uani 0.5 1 d D U P Y 2
H6F3 H 0.0875 0.249 0.2865 0.226 Uiso 0.5 1 calc R U P Y 2
H6F4 H 0.035 0.2236 0.3125 0.226 Uiso 0.5 1 calc R U P Y 2
C6GA C 0.0313(2) 0.2009(6) 0.2518(4) 0.206(6) Uani 0.5 1 d D U P Y 2
H6G3 H 0.0456 0.2284 0.231 0.247 Uiso 0.5 1 calc R U P Y 2
H6G4 H 0.0442 0.1618 0.2434 0.247 Uiso 0.5 1 calc R U P Y 2



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

_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C2D O2G 1.387(4) . ?
C2D C2C 1.392(4) . ?
C2D C2E 1.396(4) . ?
C2E C2F 1.393(5) . ?
C2E C2Z 1.523(5) . ?
C5C C5D 1.391(4) . ?
C5C C5B 1.410(5) . ?
C5C C4Z 1.512(5) . ?
C2C C2B 1.381(5) . ?
C2C C1Z 1.529(4) . ?
C5D O5G 1.384(4) . ?
C5D C5E 1.392(5) . ?
C5I C5H 1.498(4) . ?
C5I C5L 1.521(5) . ?
C5I H5I1 0.99 . ?
C5I H5I2 0.99 . ?
C3C C3D 1.391(5) . ?
C3C C3B 1.399(4) . ?
C3C C2Z 1.510(4) . ?
C3D O3G 1.397(4) . ?
C3D C3E 1.401(5) . ?
C5H O5G 1.439(3) . ?
C5H H5H1 0.99 . ?
C5H H5H2 0.99 . ?
C4D C4C 1.389(5) . ?
C4D C4E 1.395(5) . ?
C4D O4G 1.399(4) . ?
C2B C2A 1.398(5) . ?
C2B H2B 0.95 . ?
C5B C5A 1.386(5) . ?
C5B H5B 0.95 . ?
C5E C5F 1.392(5) . ?
C5E C5Z 1.528(5) . ?
C3Z C3E 1.502(6) . ?
C3Z C4C 1.535(5) . ?
C3Z H14A 0.99 . ?
C3Z H14B 0.99 . ?
C1D O1G 1.386(5) . ?
C1D C1C 1.394(5) . ?
C1D C1E 1.398(5) . ?
C4A C4B 1.383(5) . ?
C4A C4F 1.402(5) . ?
C4A C4P 1.539(5) . ?
C2H O2G 1.423(4) . ?
C2H C2I 1.523(5) . ?
C2H H2H1 0.99 . ?
C2H H2H2 0.99 . ?
C5A C5F 1.395(5) . ?
C5A C5P 1.532(5) . ?
C1E C1F 1.377(6) . ?
C1E C1Z 1.516(5) . ?
C4F C4E 1.392(5) . ?
C4F H4F 0.95 . ?
C1C C1B 1.386(6) . ?
C1C C5Z 1.508(5) . ?
C3B C3A 1.382(5) . ?
C3B H3B 0.95 . ?
C1Z H24A 0.99 . ?
C1Z H24B 0.99 . ?
C2A C2F 1.373(5) . ?
C2A C2P 1.539(5) . ?
C5L C5M 1.524(5) . ?
C5L H5L1 0.99 . ?
C5L H5L2 0.99 . ?
C4C C4B 1.397(5) . ?
C4Z C4E 1.527(5) . ?
C4Z H28A 0.99 . ?
C4Z H28B 0.99 . ?
C2Z H29A 0.99 . ?
C2Z H29B 0.99 . ?
C3E C3F 1.407(5) . ?
C5F H5F 0.95 . ?
C1B C1A 1.393(5) . ?
C1B H1B 0.95 . ?
C2L C2I 1.505(6) . ?
C2L C2M 1.519(7) . ?
C2L H2L1 0.99 . ?
C2L H2L2 0.99 . ?
C1A C1F 1.392(5) . ?
C1A C1P 1.536(6) . ?
C1F H1F 0.95 . ?
C4B H4B 0.95 . ?
C3P C3Q 1.534(6) . ?
C3P C3SS 1.536(8) . ?
C3P C3A 1.539(5) . ?
C3P C3R 1.548(7) . ?
C3A C3F 1.384(6) . ?
C3F H3F 0.95 . ?
C5Z H40A 0.99 . ?
C5Z H40B 0.99 . ?
C2I H2I1 0.99 . ?
C2I H2I2 0.99 . ?
C2P C2R 1.509(8) . ?
C2P C2Q 1.515(6) . ?
C2P C2S 1.548(8) . ?
C1P C1R 1.527(6) . ?
C1P C1Q 1.534(6) . ?
C1P C1S 1.535(8) . ?
C1H O1G 1.429(6) . ?
C1H C1I 1.463(7) . ?
C1H H1H1 0.99 . ?
C1H H1H2 0.99 . ?
C3R H3RA 0.98 . ?
C3R H3RB 0.98 . ?
C3R H3RC 0.98 . ?
C5Q C5P 1.500(6) . ?
C5Q H5QA 0.98 . ?
C5Q H5QB 0.98 . ?
C5Q H5QC 0.98 . ?
C4P C4R 1.483(10) . ?
C4P C4SS 1.511(7) . ?
C4P C4Q 1.593(9) . ?
C5P C5R 1.504(7) . ?
C5P C5S 1.551(8) . ?
C2Q H2QA 0.98 . ?
C2Q H2QB 0.98 . ?
C2Q H2QC 0.98 . ?
C3H C3IA 1.286(15) . ?
C3H C3I 1.439(8) . ?
C3H O3G 1.453(4) . ?
C3H H3H1 0.99 . ?
C3H H3H2 0.99 . ?
C3H H3H3 0.99 . ?
C3H H3H4 0.99 . ?
C5M C5N 1.470(10) . ?
C5M C5O 1.546(9) . ?
C5M H5M 1 . ?
C3SS H3SA 0.98 . ?
C3SS H3SB 0.98 . ?
C3SS H3SC 0.98 . ?
C4SS H4SA 0.98 . ?
C4SS H4SB 0.98 . ?
C4SS H4SC 0.98 . ?
C1R H1RA 0.98 . ?
C1R H1RB 0.98 . ?
C1R H1RC 0.98 . ?
C1S H1SA 0.98 . ?
C1S H1SB 0.98 . ?
C1S H1SC 0.98 . ?
C6B C6C 1.431(9) . ?
C6B N6A 1.496(8) . ?
C6B H6B1 0.99 . ?
C6B H6B2 0.99 . ?
C1Q H1QA 0.98 . ?
C1Q H1QB 0.98 . ?
C1Q H1QC 0.98 . ?
C2M C2O 1.401(18) . ?
C2M C2OA 1.437(17) . ?
C2M C2N 1.44(5) . ?
C2M C2NA 1.544(18) . ?
C2M H2MA 1 . ?
C2M H2MB 1 . ?
C5R H5RA 0.98 . ?
C5R H5RB 0.98 . ?
C5R H5RC 0.98 . ?
C1I O1L 1.232(6) . ?
C1I O1M 1.267(7) . ?
C5S H5SA 0.98 . ?
C5S H5SB 0.98 . ?
C5S H5SC 0.98 . ?
C5O H5O1 0.98 . ?
C5O H5O2 0.98 . ?
C5O H5O3 0.98 . ?
C4Q H4QA 0.98 . ?
C4Q H4QB 0.98 . ?
C4Q H4QC 0.98 . ?
C4Q H4QD 0.98 . ?
C4Q H4QE 0.98 . ?
C4Q H4QF 0.98 . ?
C2S H2SA 0.98 . ?
C2S H2SB 0.98 . ?
C2S H2SC 0.98 . ?
C2R H2RA 0.98 . ?
C2R H2RB 0.98 . ?
C2R H2RC 0.98 . ?
C3Q H3Q1 0.98 . ?
C3Q H3Q2 0.98 . ?
C3Q H3Q3 0.98 . ?
C3Q H3Q4 0.98 . ?
C3Q H3Q5 0.98 . ?
C3Q H3Q6 0.98 . ?
C2F H2F 0.95 . ?
C5N H5N1 0.98 . ?
C5N H5N2 0.98 . ?
C5N H5N3 0.98 . ?
N6A H6A1 0.91 . ?
N6A H6A2 0.91 . ?
N6A H6A3 0.91 . ?
O4G C4H 1.441(5) . ?
C4H C4IB 1.337(10) . ?
C4H C4IA 1.405(8) . ?
C4H H4HD 0.99 . ?
C4H H4HE 0.99 . ?
C4H H4HF 0.99 . ?
C4H H4HG 0.99 . ?
C4IA C4LA 1.544(12) . ?
C4IA H4IF 0.99 . ?
C4IA H4IG 0.99 . ?
C4LA C4MA 1.472(16) . ?
C4LA H4LH 0.99 . ?
C4LA H4LI 0.99 . ?
C4MA C4NA 1.559(19) . ?
C4MA C4OA 1.583(15) . ?
C4MA H4MA 1 . ?
C4NA H4NJ 0.98 . ?
C4NA H4NK 0.98 . ?
C4NA H4NL 0.98 . ?
C4OA H4OM 0.98 . ?
C4OA H4ON 0.98 . ?
C4OA H4OO 0.98 . ?
C4IB C4LB 1.508(14) . ?
C4IB H4IA 0.99 . ?
C4IB H4IB 0.99 . ?
C4LB C4MB 1.492(17) . ?
C4LB H4LC 0.99 . ?
C4LB H4LD 0.99 . ?
C4MB C4NB 1.474(19) . ?
C4MB C4OB 1.56(2) . ?
C4MB H4MB 1 . ?
C4NB H4NE 0.98 . ?
C4NB H4NF 0.98 . ?
C4NB H4NG 0.98 . ?
C4OB H4OH 0.98 . ?
C4OB H4OI 0.98 . ?
C4OB H4OJ 0.98 . ?
C2O H2O1 0.98 . ?
C2O H2O2 0.98 . ?
C2O H2O3 0.98 . ?
C2N H2N1 0.98 . ?
C2N H2N2 0.98 . ?
C2N H2N3 0.98 . ?
C2OA H2O4 0.98 . ?
C2OA H2O5 0.98 . ?
C2OA H2O6 0.98 . ?
C2NA H2N4 0.98 . ?
C2NA H2N5 0.98 . ?
C2NA H2N6 0.98 . ?
C3I C3L 1.516(8) . ?
C3I H3I1 0.99 . ?
C3I H3I2 0.99 . ?
C3L C3M 1.469(15) . ?
C3L H3L1 0.99 . ?
C3L H3L2 0.99 . ?
C3M C3O 1.447(15) . ?
C3M C3N 1.510(10) . ?
C3M H3M 1 . ?
C3N H3N1 0.98 . ?
C3N H3N2 0.98 . ?
C3N H3N3 0.98 . ?
C3O H3O1 0.98 . ?
C3O H3O2 0.98 . ?
C3O H3O3 0.98 . ?
C3IA C3LA 1.558(16) . ?
C3IA H3I3 0.99 . ?
C3IA H3I4 0.99 . ?
C3LA C3MA 1.46(2) . ?
C3LA H3L3 0.99 . ?
C3LA H3L4 0.99 . ?
C3MA C3OA 1.44(2) . ?
C3MA C3NA 1.49(2) . ?
C3MA H3MA 1 . ?
C3NA H3N4 0.98 . ?
C3NA H3N5 0.98 . ?
C3NA H3N6 0.98 . ?
C3OA H3O4 0.98 . ?
C3OA H3O5 0.98 . ?
C3OA H3O6 0.98 . ?
C6C C6D 1.497(11) . ?
C6C H6C1 0.99 . ?
C6C H6C2 0.99 . ?
C6C H6C3 0.99 . ?
C6C H6C4 0.99 . ?
C6D N6EA 1.464(5) . ?
C6D N6E 1.468(5) . ?
C6D H6D1 0.99 . ?
C6D H6D2 0.99 . ?
C6D H6D3 0.99 . ?
C6D H6D4 0.99 . ?
N6E C6F 1.461(5) . ?
N6E H6E1 0.88 . ?
C6F C6G 1.500(5) . ?
C6F H6F1 0.99 . ?
C6F H6F2 0.99 . ?
C6G C6G 1.489(10) 4 ?
C6G H6G1 0.99 . ?
C6G H6G2 0.99 . ?
N6EA C6FA 1.472(5) . ?
N6EA H6E3 0.88 . ?
C6FA C6GA 1.498(5) . ?
C6FA H6F3 0.99 . ?
C6FA H6F4 0.99 . ?
C6GA C6GA 1.472(10) 4 ?
C6GA H6G3 0.99 . ?
C6GA H6G4 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
O2G C2D C2C 119.6(3) . . ?
O2G C2D C2E 119.2(3) . . ?
C2C C2D C2E 121.0(3) . . ?
C2F C2E C2D 117.6(3) . . ?
C2F C2E C2Z 121.8(3) . . ?
C2D C2E C2Z 120.6(3) . . ?
C5D C5C C5B 117.8(3) . . ?
C5D C5C C4Z 121.8(3) . . ?
C5B C5C C4Z 120.4(3) . . ?
C2B C2C C2D 118.7(3) . . ?
C2B C2C C1Z 119.6(3) . . ?
C2D C2C C1Z 121.7(3) . . ?
O5G C5D C5C 119.6(3) . . ?
O5G C5D C5E 118.3(3) . . ?
C5C C5D C5E 122.0(3) . . ?
C5H C5I C5L 109.5(3) . . ?
C5H C5I H5I1 109.8 . . ?
C5L C5I H5I1 109.8 . . ?
C5H C5I H5I2 109.8 . . ?
C5L C5I H5I2 109.8 . . ?
H5I1 C5I H5I2 108.2 . . ?
C3D C3C C3B 117.6(3) . . ?
C3D C3C C2Z 122.2(3) . . ?
C3B C3C C2Z 120.3(3) . . ?
C3C C3D O3G 119.4(3) . . ?
C3C C3D C3E 122.4(3) . . ?
O3G C3D C3E 118.3(3) . . ?
O5G C5H C5I 110.4(2) . . ?
O5G C5H H5H1 109.6 . . ?
C5I C5H H5H1 109.6 . . ?
O5G C5H H5H2 109.6 . . ?
C5I C5H H5H2 109.6 . . ?
H5H1 C5H H5H2 108.1 . . ?
C4C C4D C4E 121.7(3) . . ?
C4C C4D O4G 119.7(3) . . ?
C4E C4D O4G 118.5(3) . . ?
C2C C2B C2A 122.2(3) . . ?
C2C C2B H2B 118.9 . . ?
C2A C2B H2B 118.9 . . ?
C5A C5B C5C 122.2(3) . . ?
C5A C5B H5B 118.9 . . ?
C5C C5B H5B 118.9 . . ?
C5F C5E C5D 117.9(3) . . ?
C5F C5E C5Z 121.4(3) . . ?
C5D C5E C5Z 120.8(3) . . ?
C3E C3Z C4C 115.1(3) . . ?
C3E C3Z H14A 108.5 . . ?
C4C C3Z H14A 108.5 . . ?
C3E C3Z H14B 108.5 . . ?
C4C C3Z H14B 108.5 . . ?
H14A C3Z H14B 107.5 . . ?
O1G C1D C1C 118.5(3) . . ?
O1G C1D C1E 119.5(3) . . ?
C1C C1D C1E 121.9(4) . . ?
C4B C4A C4F 117.2(3) . . ?
C4B C4A C4P 122.9(3) . . ?
C4F C4A C4P 119.9(3) . . ?
O2G C2H C2I 107.0(3) . . ?
O2G C2H H2H1 110.3 . . ?
C2I C2H H2H1 110.3 . . ?
O2G C2H H2H2 110.3 . . ?
C2I C2H H2H2 110.3 . . ?
H2H1 C2H H2H2 108.6 . . ?
C5B C5A C5F 117.5(3) . . ?
C5B C5A C5P 122.5(3) . . ?
C5F C5A C5P 119.9(3) . . ?
C1F C1E C1D 117.4(3) . . ?
C1F C1E C1Z 121.7(3) . . ?
C1D C1E C1Z 120.9(3) . . ?
C4E C4F C4A 122.2(3) . . ?
C4E C4F H4F 118.9 . . ?
C4A C4F H4F 118.9 . . ?
C1B C1C C1D 117.8(3) . . ?
C1B C1C C5Z 121.5(3) . . ?
C1D C1C C5Z 120.7(4) . . ?
C3A C3B C3C 123.0(4) . . ?
C3A C3B H3B 118.5 . . ?
C3C C3B H3B 118.5 . . ?
C1E C1Z C2C 112.2(3) . . ?
C1E C1Z H24A 109.2 . . ?
C2C C1Z H24A 109.2 . . ?
C1E C1Z H24B 109.2 . . ?
C2C C1Z H24B 109.2 . . ?
H24A C1Z H24B 107.9 . . ?
C2F C2A C2B 117.1(3) . . ?
C2F C2A C2P 124.5(3) . . ?
C2B C2A C2P 118.4(3) . . ?
C5I C5L C5M 115.5(3) . . ?
C5I C5L H5L1 108.4 . . ?
C5M C5L H5L1 108.4 . . ?
C5I C5L H5L2 108.4 . . ?
C5M C5L H5L2 108.4 . . ?
H5L1 C5L H5L2 107.5 . . ?
C4D C4C C4B 117.9(3) . . ?
C4D C4C C3Z 121.8(3) . . ?
C4B C4C C3Z 120.3(3) . . ?
C5C C4Z C4E 113.4(3) . . ?
C5C C4Z H28A 108.9 . . ?
C4E C4Z H28A 108.9 . . ?
C5C C4Z H28B 108.9 . . ?
C4E C4Z H28B 108.9 . . ?
H28A C4Z H28B 107.7 . . ?
C3C C2Z C2E 115.0(2) . . ?
C3C C2Z H29A 108.5 . . ?
C2E C2Z H29A 108.5 . . ?
C3C C2Z H29B 108.5 . . ?
C2E C2Z H29B 108.5 . . ?
H29A C2Z H29B 107.5 . . ?
C3D C3E C3F 116.5(4) . . ?
C3D C3E C3Z 123.1(3) . . ?
C3F C3E C3Z 120.4(3) . . ?
C5E C5F C5A 122.6(3) . . ?
C5E C5F H5F 118.7 . . ?
C5A C5F H5F 118.7 . . ?
C1C C1B C1A 122.6(3) . . ?
C1C C1B H1B 118.7 . . ?
C1A C1B H1B 118.7 . . ?
C2I C2L C2M 113.0(4) . . ?
C2I C2L H2L1 109 . . ?
C2M C2L H2L1 109 . . ?
C2I C2L H2L2 109 . . ?
C2M C2L H2L2 109 . . ?
H2L1 C2L H2L2 107.8 . . ?
C1F C1A C1B 116.9(4) . . ?
C1F C1A C1P 120.5(4) . . ?
C1B C1A C1P 122.5(3) . . ?
C1E C1F C1A 123.3(3) . . ?
C1E C1F H1F 118.3 . . ?
C1A C1F H1F 118.3 . . ?
C4A C4B C4C 122.8(3) . . ?
C4A C4B H4B 118.6 . . ?
C4C C4B H4B 118.6 . . ?
C3Q C3P C3SS 110.4(5) . . ?
C3Q C3P C3A 110.2(4) . . ?
C3SS C3P C3A 112.2(4) . . ?
C3Q C3P C3R 109.6(5) . . ?
C3SS C3P C3R 108.6(4) . . ?
C3A C3P C3R 105.8(4) . . ?
C3B C3A C3F 117.2(3) . . ?
C3B C3A C3P 121.6(4) . . ?
C3F C3A C3P 121.1(3) . . ?
C3A C3F C3E 123.4(3) . . ?
C3A C3F H3F 118.3 . . ?
C3E C3F H3F 118.3 . . ?
C1C C5Z C5E 114.1(3) . . ?
C1C C5Z H40A 108.7 . . ?
C5E C5Z H40A 108.7 . . ?
C1C C5Z H40B 108.7 . . ?
C5E C5Z H40B 108.7 . . ?
H40A C5Z H40B 107.6 . . ?
C2L C2I C2H 113.1(3) . . ?
C2L C2I H2I1 109 . . ?
C2H C2I H2I1 109 . . ?
C2L C2I H2I2 109 . . ?
C2H C2I H2I2 109 . . ?
H2I1 C2I H2I2 107.8 . . ?
C2R C2P C2Q 110.2(5) . . ?
C2R C2P C2A 109.7(4) . . ?
C2Q C2P C2A 110.2(4) . . ?
C2R C2P C2S 109.8(6) . . ?
C2Q C2P C2S 107.5(5) . . ?
C2A C2P C2S 109.4(4) . . ?
C1R C1P C1Q 108.4(3) . . ?
C1R C1P C1S 106.6(4) . . ?
C1Q C1P C1S 112.1(4) . . ?
C1R C1P C1A 112.6(4) . . ?
C1Q C1P C1A 108.2(4) . . ?
C1S C1P C1A 109.0(3) . . ?
O1G C1H C1I 109.8(4) . . ?
O1G C1H H1H1 109.7 . . ?
C1I C1H H1H1 109.7 . . ?
O1G C1H H1H2 109.7 . . ?
C1I C1H H1H2 109.7 . . ?
H1H1 C1H H1H2 108.2 . . ?
C3P C3R H3RA 109.5 . . ?
C3P C3R H3RB 109.5 . . ?
H3RA C3R H3RB 109.5 . . ?
C3P C3R H3RC 109.5 . . ?
H3RA C3R H3RC 109.5 . . ?
H3RB C3R H3RC 109.5 . . ?
C5P C5Q H5QA 109.5 . . ?
C5P C5Q H5QB 109.5 . . ?
H5QA C5Q H5QB 109.5 . . ?
C5P C5Q H5QC 109.5 . . ?
H5QA C5Q H5QC 109.5 . . ?
H5QB C5Q H5QC 109.5 . . ?
C4R C4P C4SS 109.7(6) . . ?
C4R C4P C4A 108.4(5) . . ?
C4SS C4P C4A 112.2(4) . . ?
C4R C4P C4Q 115.3(8) . . ?
C4SS C4P C4Q 103.7(5) . . ?
C4A C4P C4Q 107.6(3) . . ?
C5Q C5P C5R 111.1(5) . . ?
C5Q C5P C5A 112.7(3) . . ?
C5R C5P C5A 108.1(3) . . ?
C5Q C5P C5S 107.3(4) . . ?
C5R C5P C5S 108.5(6) . . ?
C5A C5P C5S 109.1(4) . . ?
C2P C2Q H2QA 109.5 . . ?
C2P C2Q H2QB 109.5 . . ?
H2QA C2Q H2QB 109.5 . . ?
C2P C2Q H2QC 109.5 . . ?
H2QA C2Q H2QC 109.5 . . ?
H2QB C2Q H2QC 109.5 . . ?
C3IA C3H O3G 120.4(7) . . ?
C3I C3H O3G 115.3(4) . . ?
C3I C3H H3H1 108.4 . . ?
O3G C3H H3H1 108.4 . . ?
C3I C3H H3H2 108.4 . . ?
O3G C3H H3H2 108.4 . . ?
H3H1 C3H H3H2 107.5 . . ?
C3IA C3H H3H3 107.2 . . ?
O3G C3H H3H3 107.2 . . ?
C3IA C3H H3H4 107.2 . . ?
O3G C3H H3H4 107.2 . . ?
H3H3 C3H H3H4 106.9 . . ?
C5N C5M C5L 111.5(5) . . ?
C5N C5M C5O 111.7(6) . . ?
C5L C5M C5O 108.7(5) . . ?
C5N C5M H5M 108.3 . . ?
C5L C5M H5M 108.3 . . ?
C5O C5M H5M 108.3 . . ?
C3P C3SS H3SA 109.5 . . ?
C3P C3SS H3SB 109.5 . . ?
H3SA C3SS H3SB 109.5 . . ?
C3P C3SS H3SC 109.5 . . ?
H3SA C3SS H3SC 109.5 . . ?
H3SB C3SS H3SC 109.5 . . ?
C4P C4SS H4SA 109.5 . . ?
C4P C4SS H4SB 109.5 . . ?
H4SA C4SS H4SB 109.5 . . ?
C4P C4SS H4SC 109.5 . . ?
H4SA C4SS H4SC 109.5 . . ?
H4SB C4SS H4SC 109.5 . . ?
C1P C1R H1RA 109.5 . . ?
C1P C1R H1RB 109.5 . . ?
H1RA C1R H1RB 109.5 . . ?
C1P C1R H1RC 109.5 . . ?
H1RA C1R H1RC 109.5 . . ?
H1RB C1R H1RC 109.5 . . ?
C1P C1S H1SA 109.5 . . ?
C1P C1S H1SB 109.5 . . ?
H1SA C1S H1SB 109.5 . . ?
C1P C1S H1SC 109.5 . . ?
H1SA C1S H1SC 109.5 . . ?
H1SB C1S H1SC 109.5 . . ?
C6C C6B N6A 114.1(4) . . ?
C6C C6B H6B1 108.7 . . ?
N6A C6B H6B1 108.7 . . ?
C6C C6B H6B2 108.7 . . ?
N6A C6B H6B2 108.7 . . ?
H6B1 C6B H6B2 107.6 . . ?
C1P C1Q H1QA 109.5 . . ?
C1P C1Q H1QB 109.5 . . ?
H1QA C1Q H1QB 109.5 . . ?
C1P C1Q H1QC 109.5 . . ?
H1QA C1Q H1QC 109.5 . . ?
H1QB C1Q H1QC 109.5 . . ?
C2O C2M C2N 99(2) . . ?
C2O C2M C2L 115.5(9) . . ?
C2OA C2M C2L 114.0(8) . . ?
C2N C2M C2L 108(2) . . ?
C2OA C2M C2NA 101.0(12) . . ?
C2L C2M C2NA 109.7(7) . . ?
C2O C2M H2MA 111.3 . . ?
C2N C2M H2MA 111.3 . . ?
C2L C2M H2MA 111.3 . . ?
C2OA C2M H2MB 110.6 . . ?
C2L C2M H2MB 110.6 . . ?
C2NA C2M H2MB 110.6 . . ?
C5P C5R H5RA 109.5 . . ?
C5P C5R H5RB 109.5 . . ?
H5RA C5R H5RB 109.5 . . ?
C5P C5R H5RC 109.5 . . ?
H5RA C5R H5RC 109.5 . . ?
H5RB C5R H5RC 109.5 . . ?
O1L C1I O1M 125.1(6) . . ?
O1L C1I C1H 120.1(6) . . ?
O1M C1I C1H 114.8(5) . . ?
C5P C5S H5SA 109.5 . . ?
C5P C5S H5SB 109.5 . . ?
H5SA C5S H5SB 109.5 . . ?
C5P C5S H5SC 109.5 . . ?
H5SA C5S H5SC 109.5 . . ?
H5SB C5S H5SC 109.5 . . ?
C5M C5O H5O1 109.5 . . ?
C5M C5O H5O2 109.5 . . ?
H5O1 C5O H5O2 109.5 . . ?
C5M C5O H5O3 109.5 . . ?
H5O1 C5O H5O3 109.5 . . ?
H5O2 C5O H5O3 109.5 . . ?
C4P C4Q H4QA 109.5 . . ?
C4P C4Q H4QB 109.5 . . ?
H4QA C4Q H4QB 109.5 . . ?
C4P C4Q H4QC 109.5 . . ?
H4QA C4Q H4QC 109.5 . . ?
H4QB C4Q H4QC 109.5 . . ?
C4P C4Q H4QD 109.5 . . ?
H4QA C4Q H4QD 141.1 . . ?
H4QB C4Q H4QD 56.3 . . ?
H4QC C4Q H4QD 56.3 . . ?
C4P C4Q H4QE 109.5 . . ?
H4QA C4Q H4QE 56.3 . . ?
H4QB C4Q H4QE 141.1 . . ?
H4QC C4Q H4QE 56.3 . . ?
H4QD C4Q H4QE 109.5 . . ?
C4P C4Q H4QF 109.5 . . ?
H4QA C4Q H4QF 56.3 . . ?
H4QB C4Q H4QF 56.3 . . ?
H4QC C4Q H4QF 141.1 . . ?
H4QD C4Q H4QF 109.5 . . ?
H4QE C4Q H4QF 109.5 . . ?
C2P C2S H2SA 109.5 . . ?
C2P C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
C2P C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
C2P C2R H2RA 109.5 . . ?
C2P C2R H2RB 109.5 . . ?
H2RA C2R H2RB 109.5 . . ?
C2P C2R H2RC 109.5 . . ?
H2RA C2R H2RC 109.5 . . ?
H2RB C2R H2RC 109.5 . . ?
C3P C3Q H3Q1 109.5 . . ?
C3P C3Q H3Q2 109.5 . . ?
H3Q1 C3Q H3Q2 109.5 . . ?
C3P C3Q H3Q3 109.5 . . ?
H3Q1 C3Q H3Q3 109.5 . . ?
H3Q2 C3Q H3Q3 109.5 . . ?
C3P C3Q H3Q4 109.5 . . ?
H3Q1 C3Q H3Q4 141.1 . . ?
H3Q2 C3Q H3Q4 56.3 . . ?
H3Q3 C3Q H3Q4 56.3 . . ?
C3P C3Q H3Q5 109.5 . . ?
H3Q1 C3Q H3Q5 56.3 . . ?
H3Q2 C3Q H3Q5 141.1 . . ?
H3Q3 C3Q H3Q5 56.3 . . ?
H3Q4 C3Q H3Q5 109.5 . . ?
C3P C3Q H3Q6 109.5 . . ?
H3Q1 C3Q H3Q6 56.3 . . ?
H3Q2 C3Q H3Q6 56.3 . . ?
H3Q3 C3Q H3Q6 141.1 . . ?
H3Q4 C3Q H3Q6 109.5 . . ?
H3Q5 C3Q H3Q6 109.5 . . ?
C4F C4E C4D 118.1(3) . . ?
C4F C4E C4Z 120.1(3) . . ?
C4D C4E C4Z 121.8(3) . . ?
C2A C2F C2E 123.3(3) . . ?
C2A C2F H2F 118.3 . . ?
C2E C2F H2F 118.3 . . ?
C5M C5N H5N1 109.5 . . ?
C5M C5N H5N2 109.5 . . ?
H5N1 C5N H5N2 109.5 . . ?
C5M C5N H5N3 109.5 . . ?
H5N1 C5N H5N3 109.5 . . ?
H5N2 C5N H5N3 109.5 . . ?
C6B N6A H6A1 109.5 . . ?
C6B N6A H6A2 109.5 . . ?
H6A1 N6A H6A2 109.5 . . ?
C6B N6A H6A3 109.5 . . ?
H6A1 N6A H6A3 109.5 . . ?
H6A2 N6A H6A3 109.5 . . ?
C3D O3G C3H 114.8(3) . . ?
C2D O2G C2H 114.9(2) . . ?
C1D O1G C1H 112.6(3) . . ?
C5D O5G C5H 112.5(2) . . ?
C4D O4G C4H 112.3(3) . . ?
C4IB C4H O4G 124.4(5) . . ?
C4IA C4H O4G 108.9(5) . . ?
C4IA C4H H4HD 109.9 . . ?
O4G C4H H4HD 109.9 . . ?
C4IA C4H H4HE 109.9 . . ?
O4G C4H H4HE 109.9 . . ?
H4HD C4H H4HE 108.3 . . ?
C4IB C4H H4HF 106.2 . . ?
O4G C4H H4HF 106.2 . . ?
C4IB C4H H4HG 106.2 . . ?
O4G C4H H4HG 106.2 . . ?
H4HF C4H H4HG 106.4 . . ?
C4H C4IA C4LA 111.9(7) . . ?
C4H C4IA H4IF 109.2 . . ?
C4LA C4IA H4IF 109.2 . . ?
C4H C4IA H4IG 109.2 . . ?
C4LA C4IA H4IG 109.2 . . ?
H4IF C4IA H4IG 107.9 . . ?
C4MA C4LA C4IA 117.4(9) . . ?
C4MA C4LA H4LH 108 . . ?
C4IA C4LA H4LH 108 . . ?
C4MA C4LA H4LI 108 . . ?
C4IA C4LA H4LI 108 . . ?
H4LH C4LA H4LI 107.2 . . ?
C4LA C4MA C4NA 111.3(10) . . ?
C4LA C4MA C4OA 111.3(10) . . ?
C4NA C4MA C4OA 110.8(14) . . ?
C4LA C4MA H4MA 107.8 . . ?
C4NA C4MA H4MA 107.8 . . ?
C4OA C4MA H4MA 107.8 . . ?
C4MA C4NA H4NJ 109.5 . . ?
C4MA C4NA H4NK 109.5 . . ?
H4NJ C4NA H4NK 109.5 . . ?
C4MA C4NA H4NL 109.5 . . ?
H4NJ C4NA H4NL 109.5 . . ?
H4NK C4NA H4NL 109.5 . . ?
C4MA C4OA H4OM 109.5 . . ?
C4MA C4OA H4ON 109.5 . . ?
H4OM C4OA H4ON 109.5 . . ?
C4MA C4OA H4OO 109.5 . . ?
H4OM C4OA H4OO 109.5 . . ?
H4ON C4OA H4OO 109.5 . . ?
C4H C4IB C4LB 120.6(9) . . ?
C4H C4IB H4IA 107.2 . . ?
C4LB C4IB H4IA 107.2 . . ?
C4H C4IB H4IB 107.2 . . ?
C4LB C4IB H4IB 107.2 . . ?
H4IA C4IB H4IB 106.8 . . ?
C4MB C4LB C4IB 116.6(12) . . ?
C4MB C4LB H4LC 108.1 . . ?
C4IB C4LB H4LC 108.1 . . ?
C4MB C4LB H4LD 108.1 . . ?
C4IB C4LB H4LD 108.1 . . ?
H4LC C4LB H4LD 107.3 . . ?
C4NB C4MB C4LB 111.0(15) . . ?
C4NB C4MB C4OB 108.3(17) . . ?
C4LB C4MB C4OB 112.0(15) . . ?
C4NB C4MB H4MB 108.5 . . ?
C4LB C4MB H4MB 108.5 . . ?
C4OB C4MB H4MB 108.5 . . ?
C4MB C4NB H4NE 109.5 . . ?
C4MB C4NB H4NF 109.5 . . ?
H4NE C4NB H4NF 109.5 . . ?
C4MB C4NB H4NG 109.5 . . ?
H4NE C4NB H4NG 109.5 . . ?
H4NF C4NB H4NG 109.5 . . ?
C4MB C4OB H4OH 109.5 . . ?
C4MB C4OB H4OI 109.5 . . ?
H4OH C4OB H4OI 109.5 . . ?
C4MB C4OB H4OJ 109.5 . . ?
H4OH C4OB H4OJ 109.5 . . ?
H4OI C4OB H4OJ 109.5 . . ?
C2M C2O H2O1 109.5 . . ?
C2M C2O H2O2 109.5 . . ?
H2O1 C2O H2O2 109.5 . . ?
C2M C2O H2O3 109.5 . . ?
H2O1 C2O H2O3 109.5 . . ?
H2O2 C2O H2O3 109.5 . . ?
C2M C2N H2N1 109.5 . . ?
C2M C2N H2N2 109.5 . . ?
H2N1 C2N H2N2 109.5 . . ?
C2M C2N H2N3 109.5 . . ?
H2N1 C2N H2N3 109.5 . . ?
H2N2 C2N H2N3 109.5 . . ?
C2M C2OA H2O4 109.5 . . ?
C2M C2OA H2O5 109.5 . . ?
H2O4 C2OA H2O5 109.5 . . ?
C2M C2OA H2O6 109.5 . . ?
H2O4 C2OA H2O6 109.5 . . ?
H2O5 C2OA H2O6 109.5 . . ?
C2M C2NA H2N4 109.5 . . ?
C2M C2NA H2N5 109.5 . . ?
H2N4 C2NA H2N5 109.5 . . ?
C2M C2NA H2N6 109.5 . . ?
H2N4 C2NA H2N6 109.5 . . ?
H2N5 C2NA H2N6 109.5 . . ?
C3H C3I C3L 111.9(5) . . ?
C3H C3I H3I1 109.2 . . ?
C3L C3I H3I1 109.2 . . ?
C3H C3I H3I2 109.2 . . ?
C3L C3I H3I2 109.2 . . ?
H3I1 C3I H3I2 107.9 . . ?
C3M C3L C3I 115.4(6) . . ?
C3M C3L H3L1 108.4 . . ?
C3I C3L H3L1 108.4 . . ?
C3M C3L H3L2 108.4 . . ?
C3I C3L H3L2 108.4 . . ?
H3L1 C3L H3L2 107.5 . . ?
C3O C3M C3L 116.0(8) . . ?
C3O C3M C3N 110.4(10) . . ?
C3L C3M C3N 110.6(8) . . ?
C3O C3M H3M 106.4 . . ?
C3L C3M H3M 106.4 . . ?
C3N C3M H3M 106.4 . . ?
C3M C3N H3N1 109.5 . . ?
C3M C3N H3N2 109.5 . . ?
H3N1 C3N H3N2 109.5 . . ?
C3M C3N H3N3 109.5 . . ?
H3N1 C3N H3N3 109.5 . . ?
H3N2 C3N H3N3 109.5 . . ?
C3M C3O H3O1 109.5 . . ?
C3M C3O H3O2 109.5 . . ?
H3O1 C3O H3O2 109.5 . . ?
C3M C3O H3O3 109.5 . . ?
H3O1 C3O H3O3 109.5 . . ?
H3O2 C3O H3O3 109.5 . . ?
C3H C3IA C3LA 120.2(12) . . ?
C3H C3IA H3I3 107.3 . . ?
C3LA C3IA H3I3 107.3 . . ?
C3H C3IA H3I4 107.3 . . ?
C3LA C3IA H3I4 107.3 . . ?
H3I3 C3IA H3I4 106.9 . . ?
C3MA C3LA C3IA 112.8(17) . . ?
C3MA C3LA H3L3 109 . . ?
C3IA C3LA H3L3 109 . . ?
C3MA C3LA H3L4 109 . . ?
C3IA C3LA H3L4 109 . . ?
H3L3 C3LA H3L4 107.8 . . ?
C3OA C3MA C3LA 115(3) . . ?
C3OA C3MA C3NA 114(3) . . ?
C3LA C3MA C3NA 117(3) . . ?
C3OA C3MA H3MA 102.6 . . ?
C3LA C3MA H3MA 102.6 . . ?
C3NA C3MA H3MA 102.6 . . ?
C3MA C3NA H3N4 109.5 . . ?
C3MA C3NA H3N5 109.5 . . ?
H3N4 C3NA H3N5 109.5 . . ?
C3MA C3NA H3N6 109.5 . . ?
H3N4 C3NA H3N6 109.5 . . ?
H3N5 C3NA H3N6 109.5 . . ?
C3MA C3OA H3O4 109.5 . . ?
C3MA C3OA H3O5 109.5 . . ?
H3O4 C3OA H3O5 109.5 . . ?
C3MA C3OA H3O6 109.5 . . ?
H3O4 C3OA H3O6 109.5 . . ?
H3O5 C3OA H3O6 109.5 . . ?
C6B C6C C6D 111.8(5) . . ?
C6B C6C H6C1 109.3 . . ?
C6D C6C H6C1 109.3 . . ?
C6B C6C H6C2 109.3 . . ?
C6D C6C H6C2 109.3 . . ?
H6C1 C6C H6C2 107.9 . . ?
C6B C6C H6C3 109.3 . . ?
C6D C6C H6C3 109.3 . . ?
C6B C6C H6C4 109.3 . . ?
C6D C6C H6C4 109.3 . . ?
H6C3 C6C H6C4 107.9 . . ?
N6EA C6D C6C 105.5(7) . . ?
N6E C6D C6C 126.3(9) . . ?
N6E C6D H6D1 105.8 . . ?
C6C C6D H6D1 105.8 . . ?
N6E C6D H6D2 105.8 . . ?
C6C C6D H6D2 105.8 . . ?
H6D1 C6D H6D2 106.2 . . ?
N6EA C6D H6D3 110.6 . . ?
C6C C6D H6D3 110.6 . . ?
N6EA C6D H6D4 110.6 . . ?
C6C C6D H6D4 110.6 . . ?
H6D3 C6D H6D4 108.8 . . ?
C6F N6E C6D 112.9(11) . . ?
C6F N6E H6E1 123.5 . . ?
C6D N6E H6E1 123.5 . . ?
N6E C6F C6G 111.6(13) . . ?
N6E C6F H6F1 109.3 . . ?
C6G C6F H6F1 109.3 . . ?
N6E C6F H6F2 109.3 . . ?
C6G C6F H6F2 109.3 . . ?
H6F1 C6F H6F2 108 . . ?
C6G C6G C6F 122.8(17) 4 . ?
C6G C6G H6G1 106.6 4 . ?
C6F C6G H6G1 106.6 . . ?
C6G C6G H6G2 106.6 4 . ?
C6F C6G H6G2 106.6 . . ?
H6G1 C6G H6G2 106.6 . . ?
C6D N6EA C6FA 111.3(9) . . ?
C6D N6EA H6E3 124.3 . . ?
C6FA N6EA H6E3 124.3 . . ?
N6EA C6FA C6GA 105.9(8) . . ?
N6EA C6FA H6F3 110.5 . . ?
C6GA C6FA H6F3 110.5 . . ?
N6EA C6FA H6F4 110.5 . . ?
C6GA C6FA H6F4 110.5 . . ?
H6F3 C6FA H6F4 108.7 . . ?
C6GA C6GA C6FA 123.6(12) 4 . ?
C6GA C6GA H6G3 106.4 4 . ?
C6FA C6GA H6G3 106.4 . . ?
C6GA C6GA H6G4 106.4 4 . ?
C6FA C6GA H6G4 106.4 . . ?
H6G3 C6GA H6G4 106.5 . . ?





# 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 
'slow evaporation af a CHCl3/Trifluoroethanol solvent mixture'
_refine_special_details          SQUEEZE
