# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_(I)
_database_code_depnum_ccdc_archive 'CCDC 1812013'
_audit_update_record             
;
2017-12-18 deposited with the CCDC.
2018-02-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
1,1',1'',1'''-[4,4',4'',4'''-Methanetetrayltetrakis(benzene-4,1-diyl)tetrakis(methylene)]tetrakis[5-methylpyrimidine-2,4(1H,3H)-dione]
_chemical_name_common            tetrakis(4-thyminylmethylphenyl)methane
_chemical_melting_point          ?
_chemical_formula_moiety         'C49 H44 N8 O8'
_chemical_formula_sum            'C49 H44 N8 O8'
_chemical_formula_weight         872.92

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

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

_cell_length_a                   14.9614(17)
_cell_length_b                   15.2536(16)
_cell_length_c                   30.990(4)
_cell_angle_alpha                90
_cell_angle_beta                 96.288(3)
_cell_angle_gamma                90
_cell_volume                     7029.9(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9929
_cell_measurement_theta_min      2.39
_cell_measurement_theta_max      23.05

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.825
_exptl_crystal_F_000             1832
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.65
_exptl_crystal_size_mid          0.52
_exptl_crystal_size_min          0.38
_exptl_absorpt_coefficient_mu    0.057
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.887
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Photon 100 CMOS detector, Bruker D8 Venture'
_diffrn_measurement_method       
'Sets of exposures each taken over 0.5° ω rotation'
_diffrn_detector_area_resol_mean 8.3
_diffrn_reflns_number            54204
_diffrn_reflns_av_unetI/netI     0.0689
_diffrn_reflns_av_R_equivalents  0.0697
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         2.072
_diffrn_reflns_theta_max         23.278
_diffrn_reflns_theta_full        23.278
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.991
_reflns_number_total             10044
_reflns_number_gt                6141
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX2 (Bruker, 2016)'
_computing_cell_refinement       'APEX2 (Bruker, 2016)'
_computing_data_reduction        'APEX2 (Bruker, 2016)'
_computing_structure_solution    'APEX2 (Bruker, 2016)'
_computing_structure_refinement  'SHELXT (Sheldrick, 2015a)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2008)'
_computing_publication_material  'SHELXL2014 (Sheldrick, 2015b)'

_refine_special_details          
;Electron density from disorded solvent molecules within three-
dimensional channel system removed by the SQEEZE routine of the 
PLATON program.,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0868P)²+7.8921P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10044
_refine_ls_number_parameters     590
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1274
_refine_ls_R_factor_gt           0.0796
_refine_ls_wR_factor_ref         0.2275
_refine_ls_wR_factor_gt          0.1997
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_restrained_S_all      1.080
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
O1 O 0.4472(2) 0.6301(2) 0.82969(9) 0.0614(8) Uani 1 1 d . . . . .
O2 O 0.2912(2) 0.4040(2) 0.87819(10) 0.0752(10) Uani 1 1 d . . . . .
O3 O 0.3076(2) 0.8082(2) 0.40683(9) 0.0621(8) Uani 1 1 d . . . . .
O4 O 0.3888(3) 0.6258(2) 0.30237(10) 0.0812(10) Uani 1 1 d . . . . .
O5 O 0.9004(2) 0.5664(2) 0.59948(11) 0.0744(10) Uani 1 1 d . . . . .
O6 O 0.9674(2) 0.5784(2) 0.46068(10) 0.0751(10) Uani 1 1 d . . . . .
O7 O 0.3017(3) 0.1293(2) 0.49853(10) 0.0724(9) Uani 1 1 d . . . . .
O8 O 0.5124(2) 0.0523(2) 0.41069(10) 0.0672(9) Uani 1 1 d . . . . .
N1 N 0.3113(3) 0.5962(2) 0.79222(10) 0.0566(10) Uani 1 1 d . . . . .
N2 N 0.3692(3) 0.5133(2) 0.85101(10) 0.0519(9) Uani 1 1 d . . . . .
H2 H 0.4144 0.5008 0.8707 0.062 Uiso 1 1 calc R U . . .
N3 N 0.2388(2) 0.6728(2) 0.40016(10) 0.0506(9) Uani 1 1 d . . . . .
N4 N 0.3457(3) 0.7140(2) 0.35489(10) 0.0585(10) Uani 1 1 d . . . . .
H4 H 0.3840 0.7534 0.3473 0.070 Uiso 1 1 calc R U . . .
N5 N 0.8295(3) 0.6701(3) 0.55503(14) 0.0700(11) Uani 1 1 d . . . . .
N6 N 0.9343(2) 0.5776(2) 0.53014(12) 0.0560(9) Uani 1 1 d . . . . .
H6 H 0.9747 0.5360 0.5356 0.067 Uiso 1 1 calc R U . . .
N7 N 0.4493(3) 0.1302(2) 0.52701(11) 0.0553(10) Uani 1 1 d . . . . .
N8 N 0.4106(3) 0.0944(2) 0.45515(10) 0.0531(9) Uani 1 1 d . . . . .
H8 H 0.3688 0.0873 0.4331 0.064 Uiso 1 1 calc R U . . .
C1 C 0.4189(3) 0.5428(2) 0.59223(11) 0.0420(10) Uani 1 1 d . . . . .
C2 C 0.3861(3) 0.5716(2) 0.63571(11) 0.0429(10) Uani 1 1 d . . . . .
C3 C 0.4414(3) 0.5538(3) 0.67424(11) 0.0470(10) Uani 1 1 d . . . . .
H31 H 0.4953 0.5214 0.6730 0.056 Uiso 1 1 calc R U . . .
C4 C 0.4192(3) 0.5824(3) 0.71401(12) 0.0487(11) Uani 1 1 d . . . . .
H41 H 0.4573 0.5688 0.7397 0.058 Uiso 1 1 calc R U . . .
C5 C 0.3422(3) 0.6305(3) 0.71658(12) 0.0504(11) Uani 1 1 d . . . . .
C6 C 0.2865(3) 0.6486(3) 0.67902(12) 0.0594(12) Uani 1 1 d . . . . .
H61 H 0.2326 0.6808 0.6805 0.071 Uiso 1 1 calc R U . . .
C7 C 0.3097(3) 0.6195(3) 0.63887(12) 0.0520(11) Uani 1 1 d . . . . .
H71 H 0.2715 0.6333 0.6132 0.062 Uiso 1 1 calc R U . . .
C8 C 0.3177(4) 0.6662(3) 0.75959(12) 0.0657(14) Uani 1 1 d . . . . .
H81 H 0.3637 0.7093 0.7711 0.079 Uiso 1 1 calc R U . . .
H82 H 0.2593 0.6971 0.7546 0.079 Uiso 1 1 calc R U . . .
C9 C 0.3809(3) 0.5831(3) 0.82489(12) 0.0493(11) Uani 1 1 d . . . . .
C10 C 0.2964(4) 0.4612(3) 0.85021(14) 0.0627(13) Uani 1 1 d . . . . .
C11 C 0.2254(4) 0.4779(4) 0.81540(15) 0.0762(15) Uani 1 1 d . . . . .
C12 C 0.2378(4) 0.5440(4) 0.78818(14) 0.0713(14) Uani 1 1 d . . . . .
H121 H 0.1926 0.5547 0.7648 0.086 Uiso 1 1 calc R U . . .
C13 C 0.1415(4) 0.4194(5) 0.8120(2) 0.115(2) Uani 1 1 d . . . . .
H131 H 0.0994 0.4384 0.7873 0.172 Uiso 1 1 calc R U . . .
H132 H 0.1126 0.4240 0.8388 0.172 Uiso 1 1 calc R U . . .
H133 H 0.1591 0.3584 0.8077 0.172 Uiso 1 1 calc R U . . .
C14 C 0.3590(3) 0.5819(2) 0.55283(11) 0.0411(10) Uani 1 1 d . . . . .
C15 C 0.2705(3) 0.5546(3) 0.54275(12) 0.0494(11) Uani 1 1 d . . . . .
H151 H 0.2459 0.5124 0.5607 0.059 Uiso 1 1 calc R U . . .
C16 C 0.2170(3) 0.5882(3) 0.50654(12) 0.0517(11) Uani 1 1 d . . . . .
H161 H 0.1564 0.5693 0.5006 0.062 Uiso 1 1 calc R U . . .
C17 C 0.2508(3) 0.6481(3) 0.47943(12) 0.0439(10) Uani 1 1 d . . . . .
C18 C 0.3382(3) 0.6741(3) 0.48915(13) 0.0566(12) Uani 1 1 d . . . . .
H181 H 0.3633 0.7147 0.4706 0.068 Uiso 1 1 calc R U . . .
C19 C 0.3915(3) 0.6427(3) 0.52569(12) 0.0503(11) Uani 1 1 d . . . . .
H191 H 0.4513 0.6637 0.5319 0.060 Uiso 1 1 calc R U . . .
C20 C 0.1943(3) 0.6839(3) 0.43960(12) 0.0540(11) Uani 1 1 d . . . . .
H201 H 0.1357 0.6532 0.4360 0.065 Uiso 1 1 calc R U . . .
H202 H 0.1827 0.7470 0.4440 0.065 Uiso 1 1 calc R U . . .
C21 C 0.2974(3) 0.7364(3) 0.38886(13) 0.0556(12) Uani 1 1 d . . . . .
C22 C 0.3404(4) 0.6361(3) 0.33136(14) 0.0622(13) Uani 1 1 d . . . . .
C23 C 0.2748(3) 0.5748(3) 0.34457(14) 0.0611(13) Uani 1 1 d . . . . .
C24 C 0.2303(3) 0.5948(3) 0.37773(13) 0.0565(12) Uani 1 1 d . . . . .
H241 H 0.1897 0.5524 0.3867 0.068 Uiso 1 1 calc R U . . .
C25 C 0.2657(4) 0.4878(3) 0.32136(16) 0.0932(19) Uani 1 1 d . . . . .
H251 H 0.2533 0.4978 0.2900 0.140 Uiso 1 1 calc R U . . .
H252 H 0.2161 0.4545 0.3316 0.140 Uiso 1 1 calc R U . . .
H253 H 0.3218 0.4546 0.3274 0.140 Uiso 1 1 calc R U . . .
C26 C 0.5159(3) 0.5794(3) 0.59171(11) 0.0457(10) Uani 1 1 d . . . . .
C27 C 0.5352(3) 0.6630(3) 0.60841(12) 0.0538(11) Uani 1 1 d . . . . .
H271 H 0.4903 0.6942 0.6215 0.065 Uiso 1 1 calc R U . . .
C28 C 0.6184(3) 0.7014(3) 0.60631(13) 0.0560(12) Uani 1 1 d . . . . .
H281 H 0.6295 0.7586 0.6179 0.067 Uiso 1 1 calc R U . . .
C29 C 0.6851(3) 0.6586(3) 0.58784(14) 0.0543(11) Uani 1 1 d . . . . .
C30 C 0.6667(3) 0.5764(3) 0.57072(13) 0.0522(11) Uani 1 1 d . . . . .
H301 H 0.7115 0.5462 0.5571 0.063 Uiso 1 1 calc R U . . .
C31 C 0.5835(3) 0.5371(3) 0.57311(12) 0.0490(11) Uani 1 1 d . . . . .
H311 H 0.5730 0.4797 0.5617 0.059 Uiso 1 1 calc R U . . .
C32 C 0.7769(3) 0.7014(3) 0.58908(18) 0.0771(15) Uani 1 1 d . . . . .
H321 H 0.7688 0.7656 0.5861 0.093 Uiso 1 1 calc R U . . .
H322 H 0.8110 0.6900 0.6177 0.093 Uiso 1 1 calc R U . . .
C33 C 0.8888(3) 0.6027(3) 0.56424(18) 0.0608(12) Uani 1 1 d . . . . .
C34 C 0.9238(3) 0.6100(3) 0.48812(16) 0.0629(13) Uani 1 1 d . . . . .
C35 C 0.8599(4) 0.6791(4) 0.48058(19) 0.0823(16) Uani 1 1 d . . . . .
C36 C 0.8170(3) 0.7056(4) 0.5137(2) 0.0845(17) Uani 1 1 d . . . . .
H361 H 0.7749 0.7520 0.5086 0.101 Uiso 1 1 calc R U . . .
C37 C 0.8422(5) 0.7167(5) 0.4356(2) 0.138(3) Uani 1 1 d . . . . .
H371 H 0.8992 0.7341 0.4253 0.208 Uiso 1 1 calc R U . . .
H372 H 0.8029 0.7680 0.4362 0.208 Uiso 1 1 calc R U . . .
H373 H 0.8128 0.6724 0.4160 0.208 Uiso 1 1 calc R U . . .
C38 C 0.4175(3) 0.4419(2) 0.58685(11) 0.0432(10) Uani 1 1 d . . . . .
C39 C 0.4201(3) 0.4045(3) 0.54579(12) 0.0474(11) Uani 1 1 d . . . . .
H391 H 0.4203 0.4420 0.5213 0.057 Uiso 1 1 calc R U . . .
C40 C 0.4225(3) 0.3155(3) 0.53965(12) 0.0522(11) Uani 1 1 d . . . . .
H401 H 0.4233 0.2929 0.5111 0.063 Uiso 1 1 calc R U . . .
C41 C 0.4238(3) 0.2581(3) 0.57419(12) 0.0499(11) Uani 1 1 d . . . . .
C42 C 0.4179(3) 0.2942(3) 0.61462(13) 0.0594(12) Uani 1 1 d . . . . .
H421 H 0.4157 0.2564 0.6388 0.071 Uiso 1 1 calc R U . . .
C43 C 0.4149(3) 0.3836(3) 0.62095(13) 0.0538(12) Uani 1 1 d . . . . .
H431 H 0.4111 0.4057 0.6493 0.065 Uiso 1 1 calc R U . . .
C44 C 0.4254(4) 0.1592(3) 0.56938(13) 0.0618(13) Uani 1 1 d . . . . .
H441 H 0.4693 0.1345 0.5924 0.074 Uiso 1 1 calc R U . . .
H442 H 0.3654 0.1356 0.5737 0.074 Uiso 1 1 calc R U . . .
C45 C 0.3807(4) 0.1186(3) 0.49378(14) 0.0580(12) Uani 1 1 d . . . . .
C46 C 0.4966(4) 0.0800(3) 0.44670(14) 0.0554(12) Uani 1 1 d . . . . .
C47 C 0.5660(3) 0.0995(3) 0.48188(14) 0.0557(12) Uani 1 1 d . . . . .
C48 C 0.5379(4) 0.1226(2) 0.52023(14) 0.0573(12) Uani 1 1 d . . . . .
H481 H 0.5822 0.1341 0.5439 0.069 Uiso 1 1 calc R U . . .
C49 C 0.6636(4) 0.0934(4) 0.47460(18) 0.0833(16) Uani 1 1 d . . . . .
H491 H 0.6770 0.0336 0.4657 0.125 Uiso 1 1 calc R U . . .
H492 H 0.7012 0.1077 0.5016 0.125 Uiso 1 1 calc R U . . .
H493 H 0.6761 0.1347 0.4518 0.125 Uiso 1 1 calc R U . . .


_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
O1 C9 1.220(5) . ?
O2 C10 1.239(5) . ?
O3 C21 1.231(5) . ?
O4 C22 1.224(5) . ?
O5 C33 1.220(5) . ?
O6 C34 1.226(5) . ?
O7 C45 1.217(5) . ?
O8 C46 1.240(5) . ?
N1 C12 1.353(6) . ?
N1 C9 1.385(6) . ?
N1 C8 1.480(5) . ?
N2 C10 1.346(6) . ?
N2 C9 1.360(5) . ?
N2 H2 0.8800 . ?
N3 C21 1.378(6) . ?
N3 C24 1.378(5) . ?
N3 C20 1.464(5) . ?
N4 C21 1.383(5) . ?
N4 C22 1.391(6) . ?
N4 H4 0.8800 . ?
N5 C33 1.368(6) . ?
N5 C36 1.383(6) . ?
N5 C32 1.464(6) . ?
N6 C33 1.372(6) . ?
N6 C34 1.386(6) . ?
N6 H6 0.8800 . ?
N7 C48 1.369(6) . ?
N7 C45 1.384(6) . ?
N7 C44 1.467(5) . ?
N8 C46 1.360(6) . ?
N8 C45 1.374(5) . ?
N8 H8 0.8800 . ?
C1 C2 1.547(5) . ?
C1 C38 1.548(5) . ?
C1 C14 1.552(5) . ?
C1 C26 1.556(6) . ?
C2 C7 1.370(5) . ?
C2 C3 1.403(5) . ?
C3 C4 1.382(5) . ?
C3 H31 0.9500 . ?
C4 C5 1.376(6) . ?
C4 H41 0.9500 . ?
C5 C6 1.383(6) . ?
C5 C8 1.521(5) . ?
C6 C7 1.400(5) . ?
C6 H61 0.9500 . ?
C7 H71 0.9500 . ?
C8 H81 0.9900 . ?
C8 H82 0.9900 . ?
C10 C11 1.452(7) . ?
C11 C12 1.340(7) . ?
C11 C13 1.533(8) . ?
C12 H121 0.9500 . ?
C13 H131 0.9800 . ?
C13 H132 0.9800 . ?
C13 H133 0.9800 . ?
C14 C19 1.376(5) . ?
C14 C15 1.391(6) . ?
C15 C16 1.402(6) . ?
C15 H151 0.9500 . ?
C16 C17 1.375(6) . ?
C16 H161 0.9500 . ?
C17 C18 1.367(6) . ?
C17 C20 1.519(5) . ?
C18 C19 1.397(6) . ?
C18 H181 0.9500 . ?
C19 H191 0.9500 . ?
C20 H201 0.9900 . ?
C20 H202 0.9900 . ?
C22 C23 1.448(7) . ?
C23 C24 1.320(6) . ?
C23 C25 1.508(6) . ?
C24 H241 0.9500 . ?
C25 H251 0.9800 . ?
C25 H252 0.9800 . ?
C25 H253 0.9800 . ?
C26 C31 1.379(5) . ?
C26 C27 1.395(6) . ?
C27 C28 1.385(6) . ?
C27 H271 0.9500 . ?
C28 C29 1.369(6) . ?
C28 H281 0.9500 . ?
C29 C30 1.377(6) . ?
C29 C32 1.517(6) . ?
C30 C31 1.392(6) . ?
C30 H301 0.9500 . ?
C31 H311 0.9500 . ?
C32 H321 0.9900 . ?
C32 H322 0.9900 . ?
C34 C35 1.424(7) . ?
C35 C36 1.332(7) . ?
C35 C37 1.504(7) . ?
C36 H361 0.9500 . ?
C37 H371 0.9800 . ?
C37 H372 0.9800 . ?
C37 H373 0.9800 . ?
C38 C43 1.385(5) . ?
C38 C39 1.399(5) . ?
C39 C40 1.372(6) . ?
C39 H391 0.9500 . ?
C40 C41 1.382(5) . ?
C40 H401 0.9500 . ?
C41 C42 1.381(5) . ?
C41 C44 1.516(6) . ?
C42 C43 1.378(6) . ?
C42 H421 0.9500 . ?
C43 H431 0.9500 . ?
C44 H441 0.9900 . ?
C44 H442 0.9900 . ?
C46 C47 1.452(6) . ?
C47 C48 1.350(6) . ?
C47 C49 1.504(7) . ?
C48 H481 0.9500 . ?
C49 H491 0.9800 . ?
C49 H492 0.9800 . ?
C49 H493 0.9800 . ?

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
C12 N1 C9 121.4(4) . . ?
C12 N1 C8 118.3(4) . . ?
C9 N1 C8 120.3(4) . . ?
C10 N2 C9 127.4(4) . . ?
C10 N2 H2 116.3 . . ?
C9 N2 H2 116.3 . . ?
C21 N3 C24 120.4(4) . . ?
C21 N3 C20 119.4(4) . . ?
C24 N3 C20 119.7(4) . . ?
C21 N4 C22 127.3(4) . . ?
C21 N4 H4 116.3 . . ?
C22 N4 H4 116.3 . . ?
C33 N5 C36 120.4(4) . . ?
C33 N5 C32 118.9(4) . . ?
C36 N5 C32 120.7(4) . . ?
C33 N6 C34 127.5(4) . . ?
C33 N6 H6 116.2 . . ?
C34 N6 H6 116.2 . . ?
C48 N7 C45 121.8(4) . . ?
C48 N7 C44 119.9(4) . . ?
C45 N7 C44 118.1(4) . . ?
C46 N8 C45 128.1(4) . . ?
C46 N8 H8 116.0 . . ?
C45 N8 H8 116.0 . . ?
C2 C1 C38 112.0(3) . . ?
C2 C1 C14 111.4(3) . . ?
C38 C1 C14 107.3(3) . . ?
C2 C1 C26 107.0(3) . . ?
C38 C1 C26 110.9(3) . . ?
C14 C1 C26 108.2(3) . . ?
C7 C2 C3 117.5(3) . . ?
C7 C2 C1 124.1(3) . . ?
C3 C2 C1 118.2(3) . . ?
C4 C3 C2 121.4(4) . . ?
C4 C3 H31 119.3 . . ?
C2 C3 H31 119.3 . . ?
C5 C4 C3 120.3(4) . . ?
C5 C4 H41 119.9 . . ?
C3 C4 H41 119.9 . . ?
C4 C5 C6 119.3(3) . . ?
C4 C5 C8 121.7(4) . . ?
C6 C5 C8 119.1(4) . . ?
C5 C6 C7 120.0(4) . . ?
C5 C6 H61 120.0 . . ?
C7 C6 H61 120.0 . . ?
C2 C7 C6 121.5(4) . . ?
C2 C7 H71 119.2 . . ?
C6 C7 H71 119.2 . . ?
N1 C8 C5 112.4(3) . . ?
N1 C8 H81 109.1 . . ?
C5 C8 H81 109.1 . . ?
N1 C8 H82 109.1 . . ?
C5 C8 H82 109.1 . . ?
H81 C8 H82 107.9 . . ?
O1 C9 N2 122.9(4) . . ?
O1 C9 N1 122.7(4) . . ?
N2 C9 N1 114.4(4) . . ?
O2 C10 N2 121.0(4) . . ?
O2 C10 C11 123.2(5) . . ?
N2 C10 C11 115.8(4) . . ?
C12 C11 C10 117.3(5) . . ?
C12 C11 C13 124.3(5) . . ?
C10 C11 C13 118.4(5) . . ?
C11 C12 N1 123.5(5) . . ?
C11 C12 H121 118.2 . . ?
N1 C12 H121 118.2 . . ?
C11 C13 H131 109.5 . . ?
C11 C13 H132 109.5 . . ?
H131 C13 H132 109.5 . . ?
C11 C13 H133 109.5 . . ?
H131 C13 H133 109.5 . . ?
H132 C13 H133 109.5 . . ?
C19 C14 C15 117.1(4) . . ?
C19 C14 C1 121.8(4) . . ?
C15 C14 C1 121.0(3) . . ?
C14 C15 C16 121.1(4) . . ?
C14 C15 H151 119.5 . . ?
C16 C15 H151 119.5 . . ?
C17 C16 C15 121.1(4) . . ?
C17 C16 H161 119.4 . . ?
C15 C16 H161 119.4 . . ?
C18 C17 C16 117.7(4) . . ?
C18 C17 C20 120.5(4) . . ?
C16 C17 C20 121.8(4) . . ?
C17 C18 C19 121.7(4) . . ?
C17 C18 H181 119.1 . . ?
C19 C18 H181 119.1 . . ?
C14 C19 C18 121.3(4) . . ?
C14 C19 H191 119.4 . . ?
C18 C19 H191 119.4 . . ?
N3 C20 C17 111.9(3) . . ?
N3 C20 H201 109.2 . . ?
C17 C20 H201 109.2 . . ?
N3 C20 H202 109.2 . . ?
C17 C20 H202 109.2 . . ?
H201 C20 H202 107.9 . . ?
O3 C21 N3 124.2(4) . . ?
O3 C21 N4 121.0(4) . . ?
N3 C21 N4 114.8(4) . . ?
O4 C22 N4 119.4(5) . . ?
O4 C22 C23 126.7(4) . . ?
N4 C22 C23 113.8(4) . . ?
C24 C23 C22 119.1(4) . . ?
C24 C23 C25 123.2(5) . . ?
C22 C23 C25 117.5(4) . . ?
C23 C24 N3 124.5(4) . . ?
C23 C24 H241 117.7 . . ?
N3 C24 H241 117.7 . . ?
C23 C25 H251 109.5 . . ?
C23 C25 H252 109.5 . . ?
H251 C25 H252 109.5 . . ?
C23 C25 H253 109.5 . . ?
H251 C25 H253 109.5 . . ?
H252 C25 H253 109.5 . . ?
C31 C26 C27 116.9(4) . . ?
C31 C26 C1 124.3(4) . . ?
C27 C26 C1 118.7(4) . . ?
C28 C27 C26 121.4(4) . . ?
C28 C27 H271 119.3 . . ?
C26 C27 H271 119.3 . . ?
C29 C28 C27 121.2(4) . . ?
C29 C28 H281 119.4 . . ?
C27 C28 H281 119.4 . . ?
C28 C29 C30 118.2(4) . . ?
C28 C29 C32 118.9(4) . . ?
C30 C29 C32 122.9(4) . . ?
C29 C30 C31 120.9(4) . . ?
C29 C30 H301 119.5 . . ?
C31 C30 H301 119.5 . . ?
C26 C31 C30 121.5(4) . . ?
C26 C31 H311 119.3 . . ?
C30 C31 H311 119.3 . . ?
N5 C32 C29 113.5(4) . . ?
N5 C32 H321 108.9 . . ?
C29 C32 H321 108.9 . . ?
N5 C32 H322 108.9 . . ?
C29 C32 H322 108.9 . . ?
H321 C32 H322 107.7 . . ?
O5 C33 N5 123.6(4) . . ?
O5 C33 N6 121.9(4) . . ?
N5 C33 N6 114.5(5) . . ?
O6 C34 N6 119.8(4) . . ?
O6 C34 C35 125.1(5) . . ?
N6 C34 C35 115.0(4) . . ?
C36 C35 C34 118.0(5) . . ?
C36 C35 C37 123.2(5) . . ?
C34 C35 C37 118.8(5) . . ?
C35 C36 N5 124.6(5) . . ?
C35 C36 H361 117.7 . . ?
N5 C36 H361 117.7 . . ?
C35 C37 H371 109.5 . . ?
C35 C37 H372 109.5 . . ?
H371 C37 H372 109.5 . . ?
C35 C37 H373 109.5 . . ?
H371 C37 H373 109.5 . . ?
H372 C37 H373 109.5 . . ?
C43 C38 C39 116.0(3) . . ?
C43 C38 C1 123.9(3) . . ?
C39 C38 C1 120.1(3) . . ?
C40 C39 C38 122.2(4) . . ?
C40 C39 H391 118.9 . . ?
C38 C39 H391 118.9 . . ?
C39 C40 C41 121.2(4) . . ?
C39 C40 H401 119.4 . . ?
C41 C40 H401 119.4 . . ?
C42 C41 C40 116.9(4) . . ?
C42 C41 C44 119.3(4) . . ?
C40 C41 C44 123.6(3) . . ?
C43 C42 C41 122.0(4) . . ?
C43 C42 H421 119.0 . . ?
C41 C42 H421 119.0 . . ?
C42 C43 C38 121.5(4) . . ?
C42 C43 H431 119.2 . . ?
C38 C43 H431 119.2 . . ?
N7 C44 C41 113.3(3) . . ?
N7 C44 H441 108.9 . . ?
C41 C44 H441 108.9 . . ?
N7 C44 H442 108.9 . . ?
C41 C44 H442 108.9 . . ?
H441 C44 H442 107.7 . . ?
O7 C45 N8 123.7(4) . . ?
O7 C45 N7 122.9(4) . . ?
N8 C45 N7 113.4(5) . . ?
O8 C46 N8 120.4(4) . . ?
O8 C46 C47 123.7(5) . . ?
N8 C46 C47 115.9(4) . . ?
C48 C47 C46 116.6(5) . . ?
C48 C47 C49 123.3(4) . . ?
C46 C47 C49 120.1(4) . . ?
C47 C48 N7 123.9(4) . . ?
C47 C48 H481 118.1 . . ?
N7 C48 H481 118.1 . . ?
C47 C49 H491 109.5 . . ?
C47 C49 H492 109.5 . . ?
H491 C49 H492 109.5 . . ?
C47 C49 H493 109.5 . . ?
H491 C49 H493 109.5 . . ?
H492 C49 H493 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C38 C1 C2 C7 -115.2(4) . . . . ?
C14 C1 C2 C7 5.0(6) . . . . ?
C26 C1 C2 C7 123.1(4) . . . . ?
C38 C1 C2 C3 70.1(5) . . . . ?
C14 C1 C2 C3 -169.7(4) . . . . ?
C26 C1 C2 C3 -51.6(4) . . . . ?
C7 C2 C3 C4 0.9(6) . . . . ?
C1 C2 C3 C4 175.9(4) . . . . ?
C2 C3 C4 C5 -0.9(6) . . . . ?
C3 C4 C5 C6 1.1(6) . . . . ?
C3 C4 C5 C8 -177.5(4) . . . . ?
C4 C5 C6 C7 -1.2(7) . . . . ?
C8 C5 C6 C7 177.4(4) . . . . ?
C3 C2 C7 C6 -1.0(6) . . . . ?
C1 C2 C7 C6 -175.7(4) . . . . ?
C5 C6 C7 C2 1.2(7) . . . . ?
C12 N1 C8 C5 -75.7(5) . . . . ?
C9 N1 C8 C5 101.8(5) . . . . ?
C4 C5 C8 N1 -57.1(6) . . . . ?
C6 C5 C8 N1 124.4(5) . . . . ?
C10 N2 C9 O1 175.3(4) . . . . ?
C10 N2 C9 N1 -4.9(6) . . . . ?
C12 N1 C9 O1 -178.8(4) . . . . ?
C8 N1 C9 O1 3.8(6) . . . . ?
C12 N1 C9 N2 1.5(5) . . . . ?
C8 N1 C9 N2 -176.0(3) . . . . ?
C9 N2 C10 O2 -174.0(4) . . . . ?
C9 N2 C10 C11 4.9(6) . . . . ?
O2 C10 C11 C12 177.5(5) . . . . ?
N2 C10 C11 C12 -1.4(7) . . . . ?
O2 C10 C11 C13 -2.6(8) . . . . ?
N2 C10 C11 C13 178.5(5) . . . . ?
C10 C11 C12 N1 -1.6(8) . . . . ?
C13 C11 C12 N1 178.5(5) . . . . ?
C9 N1 C12 C11 1.6(7) . . . . ?
C8 N1 C12 C11 179.1(5) . . . . ?
C2 C1 C14 C19 113.5(4) . . . . ?
C38 C1 C14 C19 -123.6(4) . . . . ?
C26 C1 C14 C19 -3.9(5) . . . . ?
C2 C1 C14 C15 -68.5(4) . . . . ?
C38 C1 C14 C15 54.4(4) . . . . ?
C26 C1 C14 C15 174.1(3) . . . . ?
C19 C14 C15 C16 -0.3(5) . . . . ?
C1 C14 C15 C16 -178.4(3) . . . . ?
C14 C15 C16 C17 1.1(6) . . . . ?
C15 C16 C17 C18 -0.4(6) . . . . ?
C15 C16 C17 C20 178.8(4) . . . . ?
C16 C17 C18 C19 -1.2(6) . . . . ?
C20 C17 C18 C19 179.6(4) . . . . ?
C15 C14 C19 C18 -1.2(6) . . . . ?
C1 C14 C19 C18 176.9(4) . . . . ?
C17 C18 C19 C14 2.0(6) . . . . ?
C21 N3 C20 C17 -87.4(5) . . . . ?
C24 N3 C20 C17 84.8(5) . . . . ?
C18 C17 C20 N3 52.8(5) . . . . ?
C16 C17 C20 N3 -126.4(4) . . . . ?
C24 N3 C21 O3 178.8(4) . . . . ?
C20 N3 C21 O3 -9.1(6) . . . . ?
C24 N3 C21 N4 -1.2(5) . . . . ?
C20 N3 C21 N4 170.9(3) . . . . ?
C22 N4 C21 O3 -179.2(4) . . . . ?
C22 N4 C21 N3 0.7(6) . . . . ?
C21 N4 C22 O4 -179.1(4) . . . . ?
C21 N4 C22 C23 1.4(6) . . . . ?
O4 C22 C23 C24 177.4(5) . . . . ?
N4 C22 C23 C24 -3.2(6) . . . . ?
O4 C22 C23 C25 1.7(7) . . . . ?
N4 C22 C23 C25 -178.9(4) . . . . ?
C22 C23 C24 N3 3.0(7) . . . . ?
C25 C23 C24 N3 178.5(4) . . . . ?
C21 N3 C24 C23 -0.6(6) . . . . ?
C20 N3 C24 C23 -172.7(4) . . . . ?
C2 C1 C26 C31 145.3(4) . . . . ?
C38 C1 C26 C31 22.9(5) . . . . ?
C14 C1 C26 C31 -94.5(4) . . . . ?
C2 C1 C26 C27 -39.2(4) . . . . ?
C38 C1 C26 C27 -161.6(3) . . . . ?
C14 C1 C26 C27 81.0(4) . . . . ?
C31 C26 C27 C28 0.1(6) . . . . ?
C1 C26 C27 C28 -175.8(4) . . . . ?
C26 C27 C28 C29 -0.2(6) . . . . ?
C27 C28 C29 C30 1.0(6) . . . . ?
C27 C28 C29 C32 -176.0(4) . . . . ?
C28 C29 C30 C31 -1.6(6) . . . . ?
C32 C29 C30 C31 175.3(4) . . . . ?
C27 C26 C31 C30 -0.7(6) . . . . ?
C1 C26 C31 C30 174.9(4) . . . . ?
C29 C30 C31 C26 1.5(6) . . . . ?
C33 N5 C32 C29 -93.9(5) . . . . ?
C36 N5 C32 C29 83.5(6) . . . . ?
C28 C29 C32 N5 -156.9(4) . . . . ?
C30 C29 C32 N5 26.3(7) . . . . ?
C36 N5 C33 O5 -177.1(5) . . . . ?
C32 N5 C33 O5 0.3(7) . . . . ?
C36 N5 C33 N6 1.9(6) . . . . ?
C32 N5 C33 N6 179.4(4) . . . . ?
C34 N6 C33 O5 176.2(5) . . . . ?
C34 N6 C33 N5 -2.8(7) . . . . ?
C33 N6 C34 O6 -177.3(4) . . . . ?
C33 N6 C34 C35 1.9(7) . . . . ?
O6 C34 C35 C36 179.1(5) . . . . ?
N6 C34 C35 C36 -0.1(8) . . . . ?
O6 C34 C35 C37 0.9(9) . . . . ?
N6 C34 C35 C37 -178.3(6) . . . . ?
C34 C35 C36 N5 -0.6(9) . . . . ?
C37 C35 C36 N5 177.6(6) . . . . ?
C33 N5 C36 C35 -0.4(8) . . . . ?
C32 N5 C36 C35 -177.8(5) . . . . ?
C2 C1 C38 C43 -18.8(6) . . . . ?
C14 C1 C38 C43 -141.4(4) . . . . ?
C26 C1 C38 C43 100.7(4) . . . . ?
C2 C1 C38 C39 162.1(4) . . . . ?
C14 C1 C38 C39 39.5(5) . . . . ?
C26 C1 C38 C39 -78.5(4) . . . . ?
C43 C38 C39 C40 -1.7(6) . . . . ?
C1 C38 C39 C40 177.5(4) . . . . ?
C38 C39 C40 C41 -1.0(7) . . . . ?
C39 C40 C41 C42 3.3(7) . . . . ?
C39 C40 C41 C44 179.3(4) . . . . ?
C40 C41 C42 C43 -2.9(7) . . . . ?
C44 C41 C42 C43 -179.1(4) . . . . ?
C41 C42 C43 C38 0.2(7) . . . . ?
C39 C38 C43 C42 2.1(7) . . . . ?
C1 C38 C43 C42 -177.1(4) . . . . ?
C48 N7 C44 C41 84.9(5) . . . . ?
C45 N7 C44 C41 -89.7(5) . . . . ?
C42 C41 C44 N7 -168.8(4) . . . . ?
C40 C41 C44 N7 15.3(7) . . . . ?
C46 N8 C45 O7 -179.3(4) . . . . ?
C46 N8 C45 N7 1.1(6) . . . . ?
C48 N7 C45 O7 -176.3(4) . . . . ?
C44 N7 C45 O7 -1.8(6) . . . . ?
C48 N7 C45 N8 3.4(6) . . . . ?
C44 N7 C45 N8 177.9(3) . . . . ?
C45 N8 C46 O8 174.8(4) . . . . ?
C45 N8 C46 C47 -5.5(6) . . . . ?
O8 C46 C47 C48 -174.8(4) . . . . ?
N8 C46 C47 C48 5.4(5) . . . . ?
O8 C46 C47 C49 5.0(6) . . . . ?
N8 C46 C47 C49 -174.7(4) . . . . ?
C46 C47 C48 N7 -1.6(6) . . . . ?
C49 C47 C48 N7 178.5(4) . . . . ?
C45 N7 C48 C47 -3.1(6) . . . . ?
C44 N7 C48 C47 -177.5(4) . . . . ?

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
N2 H2 O8 0.88 1.99 2.853(5) 168.3 4_566
N4 H4 O1 0.88 2.11 2.973(5) 165.1 4_575
N6 H6 O6 0.88 1.95 2.795(5) 161.8 3_766
N8 H8 O2 0.88 1.96 2.818(5) 165.8 4_565
C24 H241 O5 0.95 2.33 3.267(6) 170.5 3_666
C36 H361 O7 0.95 2.14 3.082(6) 170.4 3_666
C48 H481 O3 0.95 2.30 3.228(6) 167.0 3_666

_refine_diff_density_max         0.255
_refine_diff_density_min         -0.220
_refine_diff_density_rms         0.044



_exptl_crystal_recrystallization_method 
'Vapour diffison of 2-propanol into heaxafluoro-2-propanol solution'
_chemical_properties_physical    'Decays due to solvent loss'
_chemical_compound_source        
'Vapour diffison of dichloromethane into heaxafluoro-2-propanol solution'
####################################################################### 
# 
# 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_(II)
_database_code_depnum_ccdc_archive 'CCDC 1812014'
_audit_update_record             
;
2017-12-18 deposited with the CCDC.
2018-02-05 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_THETM01_(II)                
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: Limited by resolution, there were no observable reflections beyond 46 deg. in 2 theta.Large unit cell and many reflections in total (88019).
;
_vrf_PLAT213_(II)                
;
PROBLEM: Atom C49A            has ADP max/min Ratio .....        4.7 prolat
RESPONSE: Potential disorder, but attmpts to split did not improve anything.
;
_vrf_PLAT220_(II)                
;
PROBLEM: Non-Solvent  Resd 1  C   Ueq(max)/Ueq(min) Range       10.0 Ratio
RESPONSE: As above
;
_vrf_PLAT230_(II)                
;
PROBLEM: Hirshfeld Test Diff for   N4A      --C21A      .        8.0 s.u.
RESPONSE: Looks fine to me. Error in testing?
;
_vrf_PLAT910_(II)                
;
PROBLEM: Missing # of FCF Reflection(s) Below Theta(Min).         13 Note
RESPONSE: Very low angles behind beam stop.
;
_vrf_PLAT934_(II)                
;
PROBLEM: Number of (Iobs-Icalc)/SigmaW &gt; 10 Outliers ....          3 Check
RESPONSE: Unknown origin.
;
# Added during the CSD deposition process: Monday 18 December 2017 10:24 AM
# end Validation Reply Form


_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        
"1,1',1'',1'''-[4,4',4'',4'''-Methanetetrayltetrakis(benzene-4,1-diyl)tetrakis(methylene)]tetrakis[5-methylpyrimidine-2,4(1H,3H)-dione]hemimethanol solvate"
_chemical_name_common            tetrakis(4-thyminylmethylphenyl)methane
_chemical_melting_point          ?
_chemical_formula_moiety         'C49 H44 N8 O8, 0.5 (C H4 O)'
_chemical_formula_sum            'C49.5 H46 N8 O8.5'
_chemical_formula_weight         888.94

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.4613(17)
_cell_length_b                   20.326(2)
_cell_length_c                   23.303(3)
_cell_angle_alpha                65.194(3)
_cell_angle_beta                 85.341(3)
_cell_angle_gamma                73.765(3)
_cell_volume                     5964.7(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9175
_cell_measurement_theta_min      2.37
_cell_measurement_theta_max      25.16

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.990
_exptl_crystal_F_000             1868
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.53
_exptl_crystal_size_min          0.40
_exptl_absorpt_coefficient_mu    0.069
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.698
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'

_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Photon 100 CMOS detector, Bruker D8 Venture'
_diffrn_measurement_method       
'Sets of exposures each taken over 0.5° ω rotation'
_diffrn_detector_area_resol_mean 8.3
_diffrn_reflns_number            88019
_diffrn_reflns_av_unetI/netI     0.0699
_diffrn_reflns_av_R_equivalents  0.0834
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.087
_diffrn_reflns_theta_max         22.722
_diffrn_reflns_theta_full        22.722
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             16010
_reflns_number_gt                10446
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

_refine_special_details          
;Electron density from disorded solvent molecules within two-
dimensional channel system removed by the SQEEZE routine of the 
PLATON program.,SQUEEZE
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0906P)²+6.9309P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16010
_refine_ls_number_parameters     1201
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.1112
_refine_ls_R_factor_gt           0.0727
_refine_ls_wR_factor_ref         0.2044
_refine_ls_wR_factor_gt          0.1813
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
O1A O 0.1063(6) 0.5569(4) 0.5533(2) 0.180(3) Uani 1 1 d . . . . .
O2A O 0.1597(3) 0.3267(3) 0.5587(2) 0.1036(14) Uani 1 1 d . . . . .
O3A O -0.1213(2) 0.20931(17) 1.13284(14) 0.0582(8) Uani 1 1 d . . . . .
O4A O -0.1603(2) 0.30393(17) 1.28093(14) 0.0624(9) Uani 1 1 d . . . . .
O5A O 0.45885(18) 0.46905(14) 0.95050(11) 0.0391(7) Uani 1 1 d . . . . .
O6A O 0.46170(19) 0.37064(15) 1.16459(13) 0.0454(7) Uani 1 1 d . . . . .
O7A O -0.3028(2) 0.81547(16) 0.93825(15) 0.0526(8) Uani 1 1 d . . . . .
O8A O -0.1516(4) 0.8070(4) 1.1038(3) 0.206(4) Uani 1 1 d . . . . .
N1A N -0.0138(4) 0.4991(2) 0.5855(2) 0.0778(14) Uani 1 1 d . . . . .
N2A N 0.1291(4) 0.4418(3) 0.5553(2) 0.0988(18) Uani 1 1 d . . . . .
H2A H 0.1863 0.4433 0.5396 0.119 Uiso 1 1 calc R U . . .
N3A N -0.2374(2) 0.32021(19) 1.11167(15) 0.0441(9) Uani 1 1 d . . . . .
N4A N -0.1473(2) 0.25791(19) 1.20666(15) 0.0444(9) Uani 1 1 d . . . . .
H4A H -0.1040 0.2182 1.2324 0.053 Uiso 1 1 calc R U . . .
N5A N 0.3973(2) 0.36837(16) 1.00142(13) 0.0310(7) Uani 1 1 d . . . . .
N6A N 0.46270(19) 0.41505(16) 1.05813(13) 0.0307(7) Uani 1 1 d . . . . .
H6A H 0.4946 0.4460 1.0584 0.037 Uiso 1 1 calc R U . . .
N7A N -0.1464(2) 0.82032(16) 0.92809(14) 0.0364(8) Uani 1 1 d . . . . .
N8A N -0.2242(3) 0.8140(2) 1.01957(17) 0.0577(11) Uani 1 1 d . . . . .
H8A H -0.2774 0.8142 1.0408 0.069 Uiso 1 1 calc R U . . .
C1A C -0.0380(2) 0.52081(18) 0.85964(15) 0.0275(8) Uani 1 1 d . . . . .
C2A C -0.0508(3) 0.5279(2) 0.79126(18) 0.0401(10) Uani 1 1 d . . . . .
C3A C 0.0179(4) 0.5538(2) 0.74700(18) 0.0519(12) Uani 1 1 d . . . . .
H3A H 0.0714 0.5634 0.7601 0.062 Uiso 1 1 calc R U . . .
C4A C 0.0076(4) 0.5651(2) 0.6849(2) 0.0667(15) Uani 1 1 d . . . . .
H41A H 0.0536 0.5833 0.6554 0.080 Uiso 1 1 calc R U . . .
C5A C -0.0686(5) 0.5502(3) 0.6654(2) 0.0755(18) Uani 1 1 d . . . . .
C6A C -0.1352(4) 0.5240(3) 0.7084(3) 0.0749(17) Uani 1 1 d . . . . .
H61A H -0.1881 0.5139 0.6951 0.090 Uiso 1 1 calc R U . . .
C7A C -0.1257(3) 0.5122(2) 0.7713(2) 0.0509(12) Uani 1 1 d . . . . .
H71A H -0.1713 0.4931 0.8007 0.061 Uiso 1 1 calc R U . . .
C8A C -0.0792(6) 0.5631(3) 0.5965(2) 0.117(3) Uani 1 1 d . . . . .
H81A H -0.1467 0.5680 0.5866 0.140 Uiso 1 1 calc R U . . .
H82A H -0.0632 0.6104 0.5683 0.140 Uiso 1 1 calc R U . . .
C9A C 0.0777(7) 0.5036(4) 0.5637(3) 0.105(3) Uani 1 1 d . . . . .
C10A C 0.1043(4) 0.3784(3) 0.5677(2) 0.0697(15) Uani 1 1 d . . . . .
C11A C 0.0087(4) 0.3779(3) 0.5892(3) 0.0750(16) Uani 1 1 d . . . . .
C12A C -0.0460(4) 0.4385(3) 0.5977(3) 0.0809(17) Uani 1 1 d . . . . .
H12A H -0.1091 0.4385 0.6127 0.097 Uiso 1 1 calc R U . . .
C13A C -0.0272(6) 0.3102(4) 0.6020(4) 0.138(3) Uani 1 1 d . . . . .
H13A H -0.0946 0.3200 0.6138 0.207 Uiso 1 1 calc R U . . .
H13E H 0.0120 0.2661 0.6368 0.207 Uiso 1 1 calc R U . . .
H13F H -0.0221 0.3006 0.5639 0.207 Uiso 1 1 calc R U . . .
C14A C -0.0972(3) 0.4701(2) 0.90719(17) 0.0321(9) Uani 1 1 d . . . . .
C15A C -0.1984(3) 0.4928(2) 0.90554(18) 0.0372(10) Uani 1 1 d . . . . .
H15A H -0.2317 0.5401 0.8740 0.045 Uiso 1 1 calc R U . . .
C16A C -0.2509(3) 0.4479(2) 0.9487(2) 0.0424(10) Uani 1 1 d . . . . .
H16A H -0.3193 0.4641 0.9452 0.051 Uiso 1 1 calc R U . . .
C17A C -0.2052(3) 0.3794(2) 0.99729(19) 0.0390(10) Uani 1 1 d . . . . .
C18A C -0.1065(3) 0.3578(2) 0.99969(19) 0.0471(11) Uani 1 1 d . . . . .
H18A H -0.0733 0.3115 1.0325 0.057 Uiso 1 1 calc R U . . .
C19A C -0.0534(3) 0.4017(2) 0.95535(17) 0.0396(10) Uani 1 1 d . . . . .
H19A H 0.0149 0.3842 0.9583 0.048 Uiso 1 1 calc R U . . .
C20A C -0.2604(3) 0.3299(2) 1.0482(2) 0.0459(11) Uani 1 1 d . . . . .
H20A H -0.3305 0.3530 1.0388 0.055 Uiso 1 1 calc R U . . .
H21A H -0.2444 0.2799 1.0470 0.055 Uiso 1 1 calc R U . . .
C21A C -0.1648(3) 0.2577(2) 1.1499(2) 0.0460(11) Uani 1 1 d . . . . .
C22A C -0.1878(3) 0.3112(3) 1.2282(2) 0.0500(12) Uani 1 1 d . . . . .
C23A C -0.2625(3) 0.3738(2) 1.1882(2) 0.0490(12) Uani 1 1 d . . . . .
C24A C -0.2824(3) 0.3742(2) 1.1327(2) 0.0415(11) Uani 1 1 d . . . . .
H24A H -0.3318 0.4154 1.1058 0.050 Uiso 1 1 calc R U . . .
C25A C -0.3143(4) 0.4345(3) 1.2089(2) 0.0638(13) Uani 1 1 d . . . . .
H25A H -0.3428 0.4121 1.2497 0.096 Uiso 1 1 calc R U . . .
H25E H -0.3653 0.4710 1.1773 0.096 Uiso 1 1 calc R U . . .
H25F H -0.2686 0.4600 1.2132 0.096 Uiso 1 1 calc R U . . .
C26A C 0.0703(3) 0.48398(19) 0.88021(15) 0.0268(8) Uani 1 1 d . . . . .
C27A C 0.1215(3) 0.4234(2) 0.86645(16) 0.0318(9) Uani 1 1 d . . . . .
H27A H 0.0902 0.4074 0.8424 0.038 Uiso 1 1 calc R U . . .
C28A C 0.2168(3) 0.3860(2) 0.88705(16) 0.0304(9) Uani 1 1 d . . . . .
H28A H 0.2498 0.3451 0.8768 0.036 Uiso 1 1 calc R U . . .
C29A C 0.2643(3) 0.40786(19) 0.92248(16) 0.0292(9) Uani 1 1 d . . . . .
C30A C 0.2143(2) 0.46720(19) 0.93678(16) 0.0283(9) Uani 1 1 d . . . . .
H30A H 0.2453 0.4825 0.9616 0.034 Uiso 1 1 calc R U . . .
C31A C 0.1191(3) 0.50507(19) 0.91543(15) 0.0278(9) Uani 1 1 d . . . . .
H31A H 0.0867 0.5464 0.9253 0.033 Uiso 1 1 calc R U . . .
C32A C 0.3698(3) 0.3684(2) 0.94206(17) 0.0350(9) Uani 1 1 d . . . . .
H32A H 0.3834 0.3157 0.9471 0.042 Uiso 1 1 calc R U . . .
H33A H 0.4099 0.3936 0.9080 0.042 Uiso 1 1 calc R U . . .
C33A C 0.4401(2) 0.4198(2) 1.00016(18) 0.0300(9) Uani 1 1 d . . . . .
C34A C 0.4394(3) 0.3655(2) 1.11686(18) 0.0343(9) Uani 1 1 d . . . . .
C35A C 0.3923(3) 0.3145(2) 1.11479(18) 0.0359(10) Uani 1 1 d . . . . .
C36A C 0.3731(2) 0.3171(2) 1.05857(18) 0.0356(10) Uani 1 1 d . . . . .
H36A H 0.3415 0.2824 1.0575 0.043 Uiso 1 1 calc R U . . .
C37A C 0.3627(3) 0.2600(3) 1.17541(19) 0.0555(13) Uani 1 1 d . . . . .
H37A H 0.3142 0.2878 1.1949 0.083 Uiso 1 1 calc R U . . .
H37E H 0.4192 0.2304 1.2045 0.083 Uiso 1 1 calc R U . . .
H37F H 0.3355 0.2261 1.1664 0.083 Uiso 1 1 calc R U . . .
C38A C -0.0704(2) 0.5996(2) 0.86007(16) 0.0301(9) Uani 1 1 d . . . . .
C39A C -0.0682(3) 0.6659(2) 0.80772(16) 0.0373(10) Uani 1 1 d . . . . .
H39A H -0.0501 0.6635 0.7684 0.045 Uiso 1 1 calc R U . . .
C40A C -0.0913(3) 0.7343(2) 0.81084(17) 0.0360(10) Uani 1 1 d . . . . .
H40A H -0.0879 0.7778 0.7739 0.043 Uiso 1 1 calc R U . . .
C41A C -0.1194(3) 0.7416(2) 0.86646(16) 0.0311(9) Uani 1 1 d . . . . .
C42A C -0.1231(2) 0.67698(19) 0.91891(16) 0.0282(9) Uani 1 1 d . . . . .
H42A H -0.1431 0.6800 0.9578 0.034 Uiso 1 1 calc R U . . .
C43A C -0.0986(2) 0.6084(2) 0.91576(16) 0.0304(9) Uani 1 1 d . . . . .
H43A H -0.1008 0.5650 0.9531 0.036 Uiso 1 1 calc R U . . .
C44A C -0.1462(3) 0.8192(2) 0.86571(18) 0.0444(11) Uani 1 1 d . . . . .
H44A H -0.1004 0.8467 0.8394 0.053 Uiso 1 1 calc R U . . .
H45A H -0.2113 0.8467 0.8452 0.053 Uiso 1 1 calc R U . . .
C45A C -0.2305(3) 0.8163(2) 0.9610(2) 0.0386(10) Uani 1 1 d . . . . .
C46A C -0.1467(5) 0.8116(4) 1.0490(3) 0.109(3) Uani 1 1 d . . . . .
C47A C -0.0601(4) 0.8167(5) 1.0124(4) 0.116(3) Uani 1 1 d . . . . .
C48A C -0.0650(3) 0.8204(3) 0.9538(3) 0.0671(15) Uani 1 1 d . . . . .
H48A H -0.0094 0.8232 0.9291 0.081 Uiso 1 1 calc R U . . .
C49A C 0.0315(6) 0.8138(8) 1.0414(6) 0.277(9) Uani 1 1 d . . . . .
H49A H 0.0164 0.8474 1.0631 0.416 Uiso 1 1 calc R U . . .
H49E H 0.0766 0.8298 1.0080 0.416 Uiso 1 1 calc R U . . .
H49F H 0.0608 0.7621 1.0719 0.416 Uiso 1 1 calc R U . . .
O1B O 0.4062(2) 1.02280(17) 0.04618(14) 0.0647(9) Uani 1 1 d . . . . .
O2B O 0.6052(2) 0.79081(17) 0.08527(15) 0.0707(10) Uani 1 1 d . . . . .
O3B O 0.3865(2) 0.71550(16) 0.68135(12) 0.0446(7) Uani 1 1 d . . . . .
O4B O 0.3946(2) 0.78958(18) 0.83781(13) 0.0589(8) Uani 1 1 d . . . . .
O5B O 0.9024(2) 0.96250(17) 0.38150(13) 0.0572(8) Uani 1 1 d . . . . .
O6B O 0.9982(2) 0.92298(16) 0.57595(12) 0.0507(8) Uani 1 1 d . . . . .
O7B O 0.2334(2) 1.29276(17) 0.42461(14) 0.0547(8) Uani 1 1 d . . . . .
O8B O 0.4013(6) 1.3476(4) 0.5461(3) 0.183(3) Uani 1 1 d . . . . .
N1B N 0.3796(2) 0.92340(18) 0.13192(15) 0.0419(8) Uani 1 1 d . . . . .
N2B N 0.5031(3) 0.90530(18) 0.06696(15) 0.0502(10) Uani 1 1 d . . . . .
H2B H 0.5344 0.9246 0.0327 0.060 Uiso 1 1 calc R U . . .
N3B N 0.2838(2) 0.82783(18) 0.67092(13) 0.0364(8) Uani 1 1 d . . . . .
N4B N 0.3900(2) 0.75711(18) 0.75746(14) 0.0392(8) Uani 1 1 d . . . . .
H4B H 0.4379 0.7172 0.7773 0.047 Uiso 1 1 calc R U . . .
N5B N 0.8884(2) 0.8546(2) 0.46468(16) 0.0469(9) Uani 1 1 d . . . . .
N6B N 0.9545(2) 0.93799(19) 0.47934(14) 0.0459(9) Uani 1 1 d . . . . .
H6B H 0.9755 0.9785 0.4629 0.055 Uiso 1 1 calc R U . . .
N7B N 0.3762(3) 1.31600(19) 0.38994(18) 0.0512(10) Uani 1 1 d . . . . .
N8B N 0.3198(3) 1.3200(2) 0.48443(19) 0.0696(12) Uani 1 1 d . . . . .
H8B H 0.2745 1.3152 0.5124 0.084 Uiso 1 1 calc R U . . .
C1B C 0.4253(3) 0.98718(19) 0.37827(15) 0.0308(9) Uani 1 1 d . . . . .
C2B C 0.3842(3) 0.9854(2) 0.31945(16) 0.0296(9) Uani 1 1 d . . . . .
C3B C 0.4086(3) 1.0309(2) 0.25862(16) 0.0355(9) Uani 1 1 d . . . . .
H3B H 0.4454 1.0647 0.2542 0.043 Uiso 1 1 calc R U . . .
C4B C 0.3795(3) 1.0271(2) 0.20506(17) 0.0363(10) Uani 1 1 d . . . . .
H41B H 0.3977 1.0576 0.1647 0.044 Uiso 1 1 calc R U . . .
C5B C 0.3246(3) 0.9796(2) 0.20944(17) 0.0336(9) Uani 1 1 d . . . . .
C6B C 0.2961(3) 0.9382(2) 0.26844(18) 0.0407(10) Uani 1 1 d . . . . .
H61B H 0.2551 0.9074 0.2723 0.049 Uiso 1 1 calc R U . . .
C7B C 0.3264(3) 0.9408(2) 0.32268(17) 0.0368(10) Uani 1 1 d . . . . .
H71B H 0.3065 0.9109 0.3628 0.044 Uiso 1 1 calc R U . . .
C8B C 0.2980(3) 0.9723(2) 0.15130(18) 0.0434(10) Uani 1 1 d . . . . .
H81B H 0.2422 0.9508 0.1602 0.052 Uiso 1 1 calc R U . . .
H82B H 0.2785 1.0229 0.1160 0.052 Uiso 1 1 calc R U . . .
C9B C 0.4283(3) 0.9547(3) 0.0801(2) 0.0475(11) Uani 1 1 d . . . . .
C10B C 0.5346(3) 0.8288(2) 0.1014(2) 0.0517(12) Uani 1 1 d . . . . .
C11B C 0.4793(3) 0.7986(2) 0.15495(19) 0.0491(11) Uani 1 1 d . . . . .
C12B C 0.4047(3) 0.8466(2) 0.16785(19) 0.0489(11) Uani 1 1 d . . . . .
H12B H 0.3676 0.8268 0.2033 0.059 Uiso 1 1 calc R U . . .
C13B C 0.5084(5) 0.7145(3) 0.1949(2) 0.091(2) Uani 1 1 d . . . . .
H13B H 0.4620 0.7016 0.2281 0.136 Uiso 1 1 calc R U . . .
H13G H 0.5728 0.6996 0.2144 0.136 Uiso 1 1 calc R U . . .
H13H H 0.5093 0.6879 0.1681 0.136 Uiso 1 1 calc R U . . .
C14B C 0.3739(3) 0.9485(2) 0.43932(16) 0.0304(9) Uani 1 1 d . . . . .
C15B C 0.3861(3) 0.8713(2) 0.46500(17) 0.0387(10) Uani 1 1 d . . . . .
H15B H 0.4253 0.8424 0.4444 0.046 Uiso 1 1 calc R U . . .
C16B C 0.3421(3) 0.8355(2) 0.52026(17) 0.0415(10) Uani 1 1 d . . . . .
H16B H 0.3497 0.7828 0.5360 0.050 Uiso 1 1 calc R U . . .
C17B C 0.2876(3) 0.8752(2) 0.55250(16) 0.0361(10) Uani 1 1 d . . . . .
C18B C 0.2779(3) 0.9514(2) 0.52825(17) 0.0381(10) Uani 1 1 d . . . . .
H18B H 0.2415 0.9796 0.5502 0.046 Uiso 1 1 calc R U . . .
C19B C 0.3199(3) 0.9879(2) 0.47251(17) 0.0359(9) Uani 1 1 d . . . . .
H19B H 0.3115 1.0407 0.4568 0.043 Uiso 1 1 calc R U . . .
C20B C 0.2378(3) 0.8365(2) 0.61267(16) 0.0439(11) Uani 1 1 d . . . . .
H20B H 0.1697 0.8662 0.6092 0.053 Uiso 1 1 calc R U . . .
H21B H 0.2383 0.7861 0.6163 0.053 Uiso 1 1 calc R U . . .
C21B C 0.3551(3) 0.7635(2) 0.70140(18) 0.0378(10) Uani 1 1 d . . . . .
C22B C 0.3582(3) 0.8061(2) 0.78553(19) 0.0411(10) Uani 1 1 d . . . . .
C23B C 0.2852(3) 0.8736(2) 0.75011(19) 0.0427(10) Uani 1 1 d . . . . .
C24B C 0.2510(3) 0.8802(2) 0.69526(18) 0.0408(10) Uani 1 1 d . . . . .
H24B H 0.2011 0.9239 0.6722 0.049 Uiso 1 1 calc R U . . .
C25B C 0.2470(4) 0.9296(3) 0.7773(2) 0.0643(13) Uani 1 1 d . . . . .
H25B H 0.2998 0.9471 0.7844 0.096 Uiso 1 1 calc R U . . .
H25G H 0.2177 0.9062 0.8176 0.096 Uiso 1 1 calc R U . . .
H25H H 0.1982 0.9724 0.7478 0.096 Uiso 1 1 calc R U . . .
C26B C 0.5342(3) 0.94465(19) 0.38923(16) 0.0303(9) Uani 1 1 d . . . . .
C27B C 0.5928(3) 0.9349(2) 0.34207(18) 0.0420(10) Uani 1 1 d . . . . .
H27B H 0.5654 0.9518 0.3010 0.050 Uiso 1 1 calc R U . . .
C28B C 0.6912(3) 0.9009(2) 0.35348(19) 0.0476(11) Uani 1 1 d . . . . .
H28B H 0.7298 0.8962 0.3197 0.057 Uiso 1 1 calc R U . . .
C29B C 0.7340(3) 0.8739(2) 0.41233(18) 0.0395(10) Uani 1 1 d . . . . .
C30B C 0.6762(3) 0.8814(2) 0.46060(18) 0.0384(10) Uani 1 1 d . . . . .
H30B H 0.7037 0.8626 0.5020 0.046 Uiso 1 1 calc R U . . .
C31B C 0.5783(3) 0.9160(2) 0.44913(17) 0.0362(10) Uani 1 1 d . . . . .
H31B H 0.5400 0.9203 0.4831 0.043 Uiso 1 1 calc R U . . .
C32B C 0.8404(3) 0.8341(3) 0.4243(2) 0.0549(12) Uani 1 1 d . . . . .
H32B H 0.8488 0.7791 0.4444 0.066 Uiso 1 1 calc R U . . .
H33B H 0.8720 0.8463 0.3832 0.066 Uiso 1 1 calc R U . . .
C33B C 0.9147(3) 0.9210(3) 0.4384(2) 0.0463(11) Uani 1 1 d . . . . .
C34B C 0.9655(3) 0.8982(2) 0.54437(18) 0.0441(11) Uani 1 1 d . . . . .
C35B C 0.9368(3) 0.8297(2) 0.56909(19) 0.0449(11) Uani 1 1 d . . . . .
C36B C 0.9007(3) 0.8114(2) 0.5291(2) 0.0477(11) Uani 1 1 d . . . . .
H36B H 0.8822 0.7658 0.5458 0.057 Uiso 1 1 calc R U . . .
C37B C 0.9469(3) 0.7819(3) 0.63965(19) 0.0599(13) Uani 1 1 d . . . . .
H37G H 0.9076 0.8111 0.6617 0.090 Uiso 1 1 calc R U . . .
H37B H 1.0146 0.7665 0.6538 0.090 Uiso 1 1 calc R U . . .
H37H H 0.9251 0.7370 0.6491 0.090 Uiso 1 1 calc R U . . .
C38B C 0.4124(3) 1.07034(19) 0.36603(15) 0.0287(9) Uani 1 1 d . . . . .
C39B C 0.3248(3) 1.1242(2) 0.33960(17) 0.0370(10) Uani 1 1 d . . . . .
H39B H 0.2752 1.1095 0.3276 0.044 Uiso 1 1 calc R U . . .
C40B C 0.3091(3) 1.1978(2) 0.33066(17) 0.0371(10) Uani 1 1 d . . . . .
H40B H 0.2489 1.2330 0.3128 0.045 Uiso 1 1 calc R U . . .
C41B C 0.3794(3) 1.2215(2) 0.34725(17) 0.0367(10) Uani 1 1 d . . . . .
C42B C 0.4661(3) 1.1683(2) 0.37431(16) 0.0360(10) Uani 1 1 d . . . . .
H42B H 0.5150 1.1831 0.3869 0.043 Uiso 1 1 calc R U . . .
C43B C 0.4821(3) 1.0946(2) 0.38305(15) 0.0316(9) Uani 1 1 d . . . . .
H43B H 0.5423 1.0596 0.4011 0.038 Uiso 1 1 calc R U . . .
C44B C 0.3635(3) 1.3036(2) 0.3335(2) 0.0492(11) Uani 1 1 d . . . . .
H44B H 0.4092 1.3242 0.3015 0.059 Uiso 1 1 calc R U . . .
H45B H 0.2974 1.3318 0.3151 0.059 Uiso 1 1 calc R U . . .
C45B C 0.3047(4) 1.3083(2) 0.4327(2) 0.0508(12) Uani 1 1 d . . . . .
C46B C 0.3965(7) 1.3381(4) 0.4977(4) 0.101(2) Uani 1 1 d . . . . .
C47B C 0.4693(5) 1.3452(3) 0.4535(4) 0.094(2) Uani 1 1 d . . . . .
C48B C 0.4566(4) 1.3338(3) 0.4016(3) 0.0743(16) Uani 1 1 d . . . . .
H48B H 0.5057 1.3382 0.3716 0.089 Uiso 1 1 calc R U . . .
C49B C 0.5588(6) 1.3638(5) 0.4648(5) 0.158(4) Uani 1 1 d . . . . .
H49B H 0.5983 1.3205 0.4999 0.237 Uiso 1 1 calc R U . . .
H49G H 0.5398 1.4074 0.4754 0.237 Uiso 1 1 calc R U . . .
H49H H 0.5960 1.3754 0.4265 0.237 Uiso 1 1 calc R U . . .
O1C O 1.0118(2) 0.87641(18) 0.71039(14) 0.0644(9) Uani 1 1 d D . . . .
H1C H 1.008(4) 0.884(3) 0.6704(12) 0.097 Uiso 1 1 d D U . . .
C1C C 0.9745(4) 0.9379(3) 0.7269(3) 0.091(2) Uani 1 1 d . . . . .
H11C H 0.9963 0.9238 0.7702 0.137 Uiso 1 1 calc R U . . .
H12C H 0.9039 0.9519 0.7240 0.137 Uiso 1 1 calc R U . . .
H13C H 0.9975 0.9808 0.6978 0.137 Uiso 1 1 calc R U . . .


_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
O1A C9A 1.191(7) . ?
O2A C10A 1.215(6) . ?
O3A C21A 1.211(5) . ?
O4A C22A 1.259(5) . ?
O5A C33A 1.243(4) . ?
O6A C34A 1.236(4) . ?
O7A C45A 1.217(5) . ?
O8A C46A 1.237(6) . ?
N1A C12A 1.348(7) . ?
N1A C9A 1.393(9) . ?
N1A C8A 1.485(7) . ?
N2A C10A 1.343(7) . ?
N2A C9A 1.352(8) . ?
N2A H2A 0.8800 . ?
N3A C24A 1.366(5) . ?
N3A C21A 1.402(5) . ?
N3A C20A 1.461(5) . ?
N4A C22A 1.350(5) . ?
N4A C21A 1.368(5) . ?
N4A H4A 0.8800 . ?
N5A C33A 1.345(5) . ?
N5A C36A 1.395(5) . ?
N5A C32A 1.470(5) . ?
N6A C33A 1.373(4) . ?
N6A C34A 1.400(5) . ?
N6A H6A 0.8800 . ?
N7A C48A 1.364(5) . ?
N7A C45A 1.388(5) . ?
N7A C44A 1.463(5) . ?
N8A C46A 1.341(7) . ?
N8A C45A 1.356(5) . ?
N8A H8A 0.8800 . ?
C1A C38A 1.542(5) . ?
C1A C14A 1.550(5) . ?
C1A C26A 1.551(5) . ?
C1A C2A 1.560(5) . ?
C2A C7A 1.374(6) . ?
C2A C3A 1.414(6) . ?
C3A C4A 1.380(6) . ?
C3A H3A 0.9500 . ?
C4A C5A 1.378(8) . ?
C4A H41A 0.9500 . ?
C5A C6A 1.377(8) . ?
C5A C8A 1.526(7) . ?
C6A C7A 1.396(6) . ?
C6A H61A 0.9500 . ?
C7A H71A 0.9500 . ?
C8A H81A 0.9900 . ?
C8A H82A 0.9900 . ?
C10A C11A 1.432(7) . ?
C11A C12A 1.348(7) . ?
C11A C13A 1.511(8) . ?
C12A H12A 0.9500 . ?
C13A H13A 0.9800 . ?
C13A H13E 0.9800 . ?
C13A H13F 0.9800 . ?
C14A C19A 1.381(5) . ?
C14A C15A 1.405(5) . ?
C15A C16A 1.383(5) . ?
C15A H15A 0.9500 . ?
C16A C17A 1.392(5) . ?
C16A H16A 0.9500 . ?
C17A C18A 1.371(5) . ?
C17A C20A 1.533(5) . ?
C18A C19A 1.390(5) . ?
C18A H18A 0.9500 . ?
C19A H19A 0.9500 . ?
C20A H20A 0.9900 . ?
C20A H21A 0.9900 . ?
C22A C23A 1.434(6) . ?
C23A C24A 1.344(6) . ?
C23A C25A 1.496(6) . ?
C24A H24A 0.9500 . ?
C25A H25A 0.9800 . ?
C25A H25E 0.9800 . ?
C25A H25F 0.9800 . ?
C26A C31A 1.383(5) . ?
C26A C27A 1.397(5) . ?
C27A C28A 1.388(5) . ?
C27A H27A 0.9500 . ?
C28A C29A 1.386(5) . ?
C28A H28A 0.9500 . ?
C29A C30A 1.378(5) . ?
C29A C32A 1.517(5) . ?
C30A C31A 1.390(5) . ?
C30A H30A 0.9500 . ?
C31A H31A 0.9500 . ?
C32A H32A 0.9900 . ?
C32A H33A 0.9900 . ?
C34A C35A 1.407(5) . ?
C35A C36A 1.338(5) . ?
C35A C37A 1.504(5) . ?
C36A H36A 0.9500 . ?
C37A H37A 0.9800 . ?
C37A H37E 0.9800 . ?
C37A H37F 0.9800 . ?
C38A C39A 1.394(5) . ?
C38A C43A 1.397(5) . ?
C39A C40A 1.368(5) . ?
C39A H39A 0.9500 . ?
C40A C41A 1.382(5) . ?
C40A H40A 0.9500 . ?
C41A C42A 1.381(5) . ?
C41A C44A 1.507(5) . ?
C42A C43A 1.370(5) . ?
C42A H42A 0.9500 . ?
C43A H43A 0.9500 . ?
C44A H44A 0.9900 . ?
C44A H45A 0.9900 . ?
C46A C47A 1.461(10) . ?
C47A C48A 1.342(8) . ?
C47A C49A 1.511(9) . ?
C48A H48A 0.9500 . ?
C49A H49A 0.9800 . ?
C49A H49E 0.9800 . ?
C49A H49F 0.9800 . ?
O1B C9B 1.232(5) . ?
O2B C10B 1.233(5) . ?
O3B C21B 1.216(5) . ?
O4B C22B 1.240(5) . ?
O5B C33B 1.232(5) . ?
O6B C34B 1.232(5) . ?
O7B C45B 1.209(5) . ?
O8B C46B 1.232(7) . ?
N1B C9B 1.352(5) . ?
N1B C12B 1.380(5) . ?
N1B C8B 1.490(5) . ?
N2B C9B 1.366(5) . ?
N2B C10B 1.374(5) . ?
N2B H2B 0.8800 . ?
N3B C24B 1.364(5) . ?
N3B C21B 1.365(5) . ?
N3B C20B 1.481(5) . ?
N4B C22B 1.369(5) . ?
N4B C21B 1.381(5) . ?
N4B H4B 0.8800 . ?
N5B C33B 1.377(5) . ?
N5B C36B 1.381(5) . ?
N5B C32B 1.463(5) . ?
N6B C33B 1.355(5) . ?
N6B C34B 1.384(5) . ?
N6B H6B 0.8800 . ?
N7B C45B 1.372(6) . ?
N7B C48B 1.388(6) . ?
N7B C44B 1.473(5) . ?
N8B C46B 1.357(8) . ?
N8B C45B 1.367(6) . ?
N8B H8B 0.8800 . ?
C1B C38B 1.550(5) . ?
C1B C14B 1.552(5) . ?
C1B C26B 1.553(5) . ?
C1B C2B 1.554(5) . ?
C2B C7B 1.374(5) . ?
C2B C3B 1.410(5) . ?
C3B C4B 1.388(5) . ?
C3B H3B 0.9500 . ?
C4B C5B 1.379(5) . ?
C4B H41B 0.9500 . ?
C5B C6B 1.378(5) . ?
C5B C8B 1.514(5) . ?
C6B C7B 1.396(5) . ?
C6B H61B 0.9500 . ?
C7B H71B 0.9500 . ?
C8B H81B 0.9900 . ?
C8B H82B 0.9900 . ?
C10B C11B 1.429(6) . ?
C11B C12B 1.346(6) . ?
C11B C13B 1.513(6) . ?
C12B H12B 0.9500 . ?
C13B H13B 0.9800 . ?
C13B H13G 0.9800 . ?
C13B H13H 0.9800 . ?
C14B C19B 1.387(5) . ?
C14B C15B 1.388(5) . ?
C15B C16B 1.391(5) . ?
C15B H15B 0.9500 . ?
C16B C17B 1.377(5) . ?
C16B H16B 0.9500 . ?
C17B C18B 1.376(5) . ?
C17B C20B 1.526(5) . ?
C18B C19B 1.386(5) . ?
C18B H18B 0.9500 . ?
C19B H19B 0.9500 . ?
C20B H20B 0.9900 . ?
C20B H21B 0.9900 . ?
C22B C23B 1.435(6) . ?
C23B C24B 1.348(5) . ?
C23B C25B 1.482(6) . ?
C24B H24B 0.9500 . ?
C25B H25B 0.9800 . ?
C25B H25G 0.9800 . ?
C25B H25H 0.9800 . ?
C26B C27B 1.380(5) . ?
C26B C31B 1.396(5) . ?
C27B C28B 1.389(5) . ?
C27B H27B 0.9500 . ?
C28B C29B 1.372(5) . ?
C28B H28B 0.9500 . ?
C29B C30B 1.381(5) . ?
C29B C32B 1.512(6) . ?
C30B C31B 1.384(5) . ?
C30B H30B 0.9500 . ?
C31B H31B 0.9500 . ?
C32B H32B 0.9900 . ?
C32B H33B 0.9900 . ?
C34B C35B 1.434(6) . ?
C35B C36B 1.325(6) . ?
C35B C37B 1.513(5) . ?
C36B H36B 0.9500 . ?
C37B H37G 0.9800 . ?
C37B H37B 0.9800 . ?
C37B H37H 0.9800 . ?
C38B C43B 1.388(5) . ?
C38B C39B 1.403(5) . ?
C39B C40B 1.374(5) . ?
C39B H39B 0.9500 . ?
C40B C41B 1.382(5) . ?
C40B H40B 0.9500 . ?
C41B C42B 1.391(5) . ?
C41B C44B 1.514(5) . ?
C42B C43B 1.377(5) . ?
C42B H42B 0.9500 . ?
C43B H43B 0.9500 . ?
C44B H44B 0.9900 . ?
C44B H45B 0.9900 . ?
C46B C47B 1.405(9) . ?
C47B C48B 1.356(8) . ?
C47B C49B 1.517(9) . ?
C48B H48B 0.9500 . ?
C49B H49B 0.9800 . ?
C49B H49G 0.9800 . ?
C49B H49H 0.9800 . ?
O1C C1C 1.412(6) . ?
O1C H1C 0.883(19) . ?
C1C H11C 0.9800 . ?
C1C H12C 0.9800 . ?
C1C H13C 0.9800 . ?

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
C12A N1A C9A 122.8(5) . . ?
C12A N1A C8A 118.1(6) . . ?
C9A N1A C8A 119.1(6) . . ?
C10A N2A C9A 128.4(6) . . ?
C10A N2A H2A 115.8 . . ?
C9A N2A H2A 115.8 . . ?
C24A N3A C21A 119.5(4) . . ?
C24A N3A C20A 120.2(3) . . ?
C21A N3A C20A 120.2(4) . . ?
C22A N4A C21A 128.3(4) . . ?
C22A N4A H4A 115.9 . . ?
C21A N4A H4A 115.9 . . ?
C33A N5A C36A 120.9(3) . . ?
C33A N5A C32A 120.3(3) . . ?
C36A N5A C32A 118.7(3) . . ?
C33A N6A C34A 125.8(3) . . ?
C33A N6A H6A 117.1 . . ?
C34A N6A H6A 117.1 . . ?
C48A N7A C45A 122.1(4) . . ?
C48A N7A C44A 120.8(4) . . ?
C45A N7A C44A 117.0(3) . . ?
C46A N8A C45A 127.8(4) . . ?
C46A N8A H8A 116.1 . . ?
C45A N8A H8A 116.1 . . ?
C38A C1A C14A 109.3(3) . . ?
C38A C1A C26A 110.2(3) . . ?
C14A C1A C26A 108.4(3) . . ?
C38A C1A C2A 109.6(3) . . ?
C14A C1A C2A 111.5(3) . . ?
C26A C1A C2A 107.8(3) . . ?
C7A C2A C3A 118.4(4) . . ?
C7A C2A C1A 124.0(4) . . ?
C3A C2A C1A 117.6(4) . . ?
C4A C3A C2A 120.3(5) . . ?
C4A C3A H3A 119.8 . . ?
C2A C3A H3A 119.8 . . ?
C5A C4A C3A 120.7(5) . . ?
C5A C4A H41A 119.7 . . ?
C3A C4A H41A 119.7 . . ?
C6A C5A C4A 119.4(5) . . ?
C6A C5A C8A 120.5(7) . . ?
C4A C5A C8A 120.1(7) . . ?
C5A C6A C7A 120.6(5) . . ?
C5A C6A H61A 119.7 . . ?
C7A C6A H61A 119.7 . . ?
C2A C7A C6A 120.6(5) . . ?
C2A C7A H71A 119.7 . . ?
C6A C7A H71A 119.7 . . ?
N1A C8A C5A 110.1(4) . . ?
N1A C8A H81A 109.6 . . ?
C5A C8A H81A 109.6 . . ?
N1A C8A H82A 109.6 . . ?
C5A C8A H82A 109.6 . . ?
H81A C8A H82A 108.2 . . ?
O1A C9A N2A 124.4(9) . . ?
O1A C9A N1A 122.8(8) . . ?
N2A C9A N1A 112.9(5) . . ?
O2A C10A N2A 120.7(5) . . ?
O2A C10A C11A 123.5(5) . . ?
N2A C10A C11A 115.7(5) . . ?
C12A C11A C10A 118.2(5) . . ?
C12A C11A C13A 122.3(5) . . ?
C10A C11A C13A 119.6(5) . . ?
C11A C12A N1A 121.9(5) . . ?
C11A C12A H12A 119.0 . . ?
N1A C12A H12A 119.0 . . ?
C11A C13A H13A 109.5 . . ?
C11A C13A H13E 109.5 . . ?
H13A C13A H13E 109.5 . . ?
C11A C13A H13F 109.5 . . ?
H13A C13A H13F 109.5 . . ?
H13E C13A H13F 109.5 . . ?
C19A C14A C15A 116.2(3) . . ?
C19A C14A C1A 121.9(3) . . ?
C15A C14A C1A 121.9(3) . . ?
C16A C15A C14A 121.7(3) . . ?
C16A C15A H15A 119.2 . . ?
C14A C15A H15A 119.2 . . ?
C15A C16A C17A 121.2(4) . . ?
C15A C16A H16A 119.4 . . ?
C17A C16A H16A 119.4 . . ?
C18A C17A C16A 117.3(4) . . ?
C18A C17A C20A 119.7(4) . . ?
C16A C17A C20A 123.0(3) . . ?
C17A C18A C19A 121.8(4) . . ?
C17A C18A H18A 119.1 . . ?
C19A C18A H18A 119.1 . . ?
C14A C19A C18A 121.9(4) . . ?
C14A C19A H19A 119.0 . . ?
C18A C19A H19A 119.0 . . ?
N3A C20A C17A 112.4(3) . . ?
N3A C20A H20A 109.1 . . ?
C17A C20A H20A 109.1 . . ?
N3A C20A H21A 109.1 . . ?
C17A C20A H21A 109.1 . . ?
H20A C20A H21A 107.9 . . ?
O3A C21A N4A 124.0(4) . . ?
O3A C21A N3A 121.9(4) . . ?
N4A C21A N3A 114.0(4) . . ?
O4A C22A N4A 120.1(4) . . ?
O4A C22A C23A 123.7(5) . . ?
N4A C22A C23A 116.2(4) . . ?
C24A C23A C22A 116.6(4) . . ?
C24A C23A C25A 123.2(4) . . ?
C22A C23A C25A 120.2(4) . . ?
C23A C24A N3A 125.4(4) . . ?
C23A C24A H24A 117.3 . . ?
N3A C24A H24A 117.3 . . ?
C23A C25A H25A 109.5 . . ?
C23A C25A H25E 109.5 . . ?
H25A C25A H25E 109.5 . . ?
C23A C25A H25F 109.5 . . ?
H25A C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C31A C26A C27A 116.9(3) . . ?
C31A C26A C1A 123.3(3) . . ?
C27A C26A C1A 119.7(3) . . ?
C28A C27A C26A 121.7(3) . . ?
C28A C27A H27A 119.2 . . ?
C26A C27A H27A 119.2 . . ?
C29A C28A C27A 120.5(3) . . ?
C29A C28A H28A 119.7 . . ?
C27A C28A H28A 119.7 . . ?
C30A C29A C28A 118.3(3) . . ?
C30A C29A C32A 122.1(3) . . ?
C28A C29A C32A 119.6(3) . . ?
C29A C30A C31A 121.0(3) . . ?
C29A C30A H30A 119.5 . . ?
C31A C30A H30A 119.5 . . ?
C26A C31A C30A 121.6(3) . . ?
C26A C31A H31A 119.2 . . ?
C30A C31A H31A 119.2 . . ?
N5A C32A C29A 113.0(3) . . ?
N5A C32A H32A 109.0 . . ?
C29A C32A H32A 109.0 . . ?
N5A C32A H33A 109.0 . . ?
C29A C32A H33A 109.0 . . ?
H32A C32A H33A 107.8 . . ?
O5A C33A N5A 123.5(3) . . ?
O5A C33A N6A 120.8(3) . . ?
N5A C33A N6A 115.7(3) . . ?
O6A C34A N6A 117.6(3) . . ?
O6A C34A C35A 126.9(3) . . ?
N6A C34A C35A 115.5(3) . . ?
C36A C35A C34A 118.9(3) . . ?
C36A C35A C37A 121.6(4) . . ?
C34A C35A C37A 119.4(4) . . ?
C35A C36A N5A 123.0(4) . . ?
C35A C36A H36A 118.5 . . ?
N5A C36A H36A 118.5 . . ?
C35A C37A H37A 109.5 . . ?
C35A C37A H37E 109.5 . . ?
H37A C37A H37E 109.5 . . ?
C35A C37A H37F 109.5 . . ?
H37A C37A H37F 109.5 . . ?
H37E C37A H37F 109.5 . . ?
C39A C38A C43A 114.9(3) . . ?
C39A C38A C1A 124.0(3) . . ?
C43A C38A C1A 121.0(3) . . ?
C40A C39A C38A 122.5(3) . . ?
C40A C39A H39A 118.8 . . ?
C38A C39A H39A 118.8 . . ?
C39A C40A C41A 121.5(3) . . ?
C39A C40A H40A 119.2 . . ?
C41A C40A H40A 119.2 . . ?
C42A C41A C40A 117.2(3) . . ?
C42A C41A C44A 124.4(3) . . ?
C40A C41A C44A 118.4(3) . . ?
C43A C42A C41A 121.0(3) . . ?
C43A C42A H42A 119.5 . . ?
C41A C42A H42A 119.5 . . ?
C42A C43A C38A 122.8(3) . . ?
C42A C43A H43A 118.6 . . ?
C38A C43A H43A 118.6 . . ?
N7A C44A C41A 114.7(3) . . ?
N7A C44A H44A 108.6 . . ?
C41A C44A H44A 108.6 . . ?
N7A C44A H45A 108.6 . . ?
C41A C44A H45A 108.6 . . ?
H44A C44A H45A 107.6 . . ?
O7A C45A N8A 124.0(4) . . ?
O7A C45A N7A 122.1(4) . . ?
N8A C45A N7A 113.9(4) . . ?
O8A C46A N8A 120.1(7) . . ?
O8A C46A C47A 123.6(7) . . ?
N8A C46A C47A 116.3(5) . . ?
C48A C47A C46A 117.0(5) . . ?
C48A C47A C49A 122.4(7) . . ?
C46A C47A C49A 120.5(7) . . ?
C47A C48A N7A 122.8(5) . . ?
C47A C48A H48A 118.6 . . ?
N7A C48A H48A 118.6 . . ?
C47A C49A H49A 109.5 . . ?
C47A C49A H49E 109.5 . . ?
H49A C49A H49E 109.5 . . ?
C47A C49A H49F 109.5 . . ?
H49A C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
C9B N1B C12B 121.2(3) . . ?
C9B N1B C8B 119.8(3) . . ?
C12B N1B C8B 119.0(3) . . ?
C9B N2B C10B 127.1(4) . . ?
C9B N2B H2B 116.5 . . ?
C10B N2B H2B 116.5 . . ?
C24B N3B C21B 121.4(3) . . ?
C24B N3B C20B 120.7(3) . . ?
C21B N3B C20B 117.7(4) . . ?
C22B N4B C21B 127.0(3) . . ?
C22B N4B H4B 116.5 . . ?
C21B N4B H4B 116.5 . . ?
C33B N5B C36B 120.0(4) . . ?
C33B N5B C32B 119.0(4) . . ?
C36B N5B C32B 120.8(4) . . ?
C33B N6B C34B 126.8(4) . . ?
C33B N6B H6B 116.6 . . ?
C34B N6B H6B 116.6 . . ?
C45B N7B C48B 119.5(4) . . ?
C45B N7B C44B 117.2(4) . . ?
C48B N7B C44B 123.2(4) . . ?
C46B N8B C45B 127.5(5) . . ?
C46B N8B H8B 116.2 . . ?
C45B N8B H8B 116.2 . . ?
C38B C1B C14B 109.6(3) . . ?
C38B C1B C26B 109.3(3) . . ?
C14B C1B C26B 107.5(3) . . ?
C38B C1B C2B 108.6(3) . . ?
C14B C1B C2B 111.9(3) . . ?
C26B C1B C2B 109.9(3) . . ?
C7B C2B C3B 116.9(3) . . ?
C7B C2B C1B 124.0(3) . . ?
C3B C2B C1B 119.0(3) . . ?
C4B C3B C2B 121.0(4) . . ?
C4B C3B H3B 119.5 . . ?
C2B C3B H3B 119.5 . . ?
C5B C4B C3B 121.2(3) . . ?
C5B C4B H41B 119.4 . . ?
C3B C4B H41B 119.4 . . ?
C6B C5B C4B 118.0(3) . . ?
C6B C5B C8B 121.0(4) . . ?
C4B C5B C8B 120.9(3) . . ?
C5B C6B C7B 121.1(4) . . ?
C5B C6B H61B 119.4 . . ?
C7B C6B H61B 119.4 . . ?
C2B C7B C6B 121.6(3) . . ?
C2B C7B H71B 119.2 . . ?
C6B C7B H71B 119.2 . . ?
N1B C8B C5B 111.9(3) . . ?
N1B C8B H81B 109.2 . . ?
C5B C8B H81B 109.2 . . ?
N1B C8B H82B 109.2 . . ?
C5B C8B H82B 109.2 . . ?
H81B C8B H82B 107.9 . . ?
O1B C9B N1B 122.7(4) . . ?
O1B C9B N2B 122.0(4) . . ?
N1B C9B N2B 115.3(4) . . ?
O2B C10B N2B 120.5(4) . . ?
O2B C10B C11B 124.4(4) . . ?
N2B C10B C11B 115.1(4) . . ?
C12B C11B C10B 118.3(4) . . ?
C12B C11B C13B 123.3(4) . . ?
C10B C11B C13B 118.5(4) . . ?
C11B C12B N1B 123.0(4) . . ?
C11B C12B H12B 118.5 . . ?
N1B C12B H12B 118.5 . . ?
C11B C13B H13B 109.5 . . ?
C11B C13B H13G 109.5 . . ?
H13B C13B H13G 109.5 . . ?
C11B C13B H13H 109.5 . . ?
H13B C13B H13H 109.5 . . ?
H13G C13B H13H 109.5 . . ?
C19B C14B C15B 117.4(3) . . ?
C19B C14B C1B 122.1(3) . . ?
C15B C14B C1B 120.4(3) . . ?
C14B C15B C16B 121.3(4) . . ?
C14B C15B H15B 119.3 . . ?
C16B C15B H15B 119.3 . . ?
C17B C16B C15B 120.9(4) . . ?
C17B C16B H16B 119.6 . . ?
C15B C16B H16B 119.6 . . ?
C18B C17B C16B 118.0(3) . . ?
C18B C17B C20B 120.8(4) . . ?
C16B C17B C20B 121.2(4) . . ?
C17B C18B C19B 121.6(4) . . ?
C17B C18B H18B 119.2 . . ?
C19B C18B H18B 119.2 . . ?
C18B C19B C14B 120.9(4) . . ?
C18B C19B H19B 119.6 . . ?
C14B C19B H19B 119.6 . . ?
N3B C20B C17B 113.4(3) . . ?
N3B C20B H20B 108.9 . . ?
C17B C20B H20B 108.9 . . ?
N3B C20B H21B 108.9 . . ?
C17B C20B H21B 108.9 . . ?
H20B C20B H21B 107.7 . . ?
O3B C21B N3B 123.6(4) . . ?
O3B C21B N4B 122.0(4) . . ?
N3B C21B N4B 114.5(4) . . ?
O4B C22B N4B 118.5(4) . . ?
O4B C22B C23B 125.9(4) . . ?
N4B C22B C23B 115.6(4) . . ?
C24B C23B C22B 117.5(4) . . ?
C24B C23B C25B 123.5(4) . . ?
C22B C23B C25B 118.9(4) . . ?
C23B C24B N3B 123.9(4) . . ?
C23B C24B H24B 118.1 . . ?
N3B C24B H24B 118.1 . . ?
C23B C25B H25B 109.5 . . ?
C23B C25B H25G 109.5 . . ?
H25B C25B H25G 109.5 . . ?
C23B C25B H25H 109.5 . . ?
H25B C25B H25H 109.5 . . ?
H25G C25B H25H 109.5 . . ?
C27B C26B C31B 116.5(3) . . ?
C27B C26B C1B 123.7(3) . . ?
C31B C26B C1B 119.8(3) . . ?
C26B C27B C28B 121.3(4) . . ?
C26B C27B H27B 119.3 . . ?
C28B C27B H27B 119.3 . . ?
C29B C28B C27B 121.6(4) . . ?
C29B C28B H28B 119.2 . . ?
C27B C28B H28B 119.2 . . ?
C28B C29B C30B 118.0(4) . . ?
C28B C29B C32B 120.7(4) . . ?
C30B C29B C32B 121.3(4) . . ?
C29B C30B C31B 120.4(3) . . ?
C29B C30B H30B 119.8 . . ?
C31B C30B H30B 119.8 . . ?
C30B C31B C26B 122.1(3) . . ?
C30B C31B H31B 118.9 . . ?
C26B C31B H31B 118.9 . . ?
N5B C32B C29B 113.4(3) . . ?
N5B C32B H32B 108.9 . . ?
C29B C32B H32B 108.9 . . ?
N5B C32B H33B 108.9 . . ?
C29B C32B H33B 108.9 . . ?
H32B C32B H33B 107.7 . . ?
O5B C33B N6B 122.2(4) . . ?
O5B C33B N5B 122.2(4) . . ?
N6B C33B N5B 115.6(4) . . ?
O6B C34B N6B 119.4(4) . . ?
O6B C34B C35B 125.6(4) . . ?
N6B C34B C35B 115.1(4) . . ?
C36B C35B C34B 118.4(4) . . ?
C36B C35B C37B 122.5(4) . . ?
C34B C35B C37B 119.0(4) . . ?
C35B C36B N5B 124.0(4) . . ?
C35B C36B H36B 118.0 . . ?
N5B C36B H36B 118.0 . . ?
C35B C37B H37G 109.5 . . ?
C35B C37B H37B 109.5 . . ?
H37G C37B H37B 109.5 . . ?
C35B C37B H37H 109.5 . . ?
H37G C37B H37H 109.5 . . ?
H37B C37B H37H 109.5 . . ?
C43B C38B C39B 117.0(3) . . ?
C43B C38B C1B 123.2(3) . . ?
C39B C38B C1B 119.7(3) . . ?
C40B C39B C38B 121.4(4) . . ?
C40B C39B H39B 119.3 . . ?
C38B C39B H39B 119.3 . . ?
C39B C40B C41B 121.1(4) . . ?
C39B C40B H40B 119.5 . . ?
C41B C40B H40B 119.5 . . ?
C40B C41B C42B 118.1(4) . . ?
C40B C41B C44B 120.5(4) . . ?
C42B C41B C44B 121.4(4) . . ?
C43B C42B C41B 121.0(4) . . ?
C43B C42B H42B 119.5 . . ?
C41B C42B H42B 119.5 . . ?
C42B C43B C38B 121.5(4) . . ?
C42B C43B H43B 119.3 . . ?
C38B C43B H43B 119.3 . . ?
N7B C44B C41B 113.3(3) . . ?
N7B C44B H44B 108.9 . . ?
C41B C44B H44B 108.9 . . ?
N7B C44B H45B 108.9 . . ?
C41B C44B H45B 108.9 . . ?
H44B C44B H45B 107.7 . . ?
O7B C45B N8B 123.0(5) . . ?
O7B C45B N7B 121.9(4) . . ?
N8B C45B N7B 115.1(5) . . ?
O8B C46B N8B 121.2(8) . . ?
O8B C46B C47B 122.4(8) . . ?
N8B C46B C47B 116.4(6) . . ?
C48B C47B C46B 117.6(6) . . ?
C48B C47B C49B 122.1(7) . . ?
C46B C47B C49B 120.3(7) . . ?
C47B C48B N7B 123.8(5) . . ?
C47B C48B H48B 118.1 . . ?
N7B C48B H48B 118.1 . . ?
C47B C49B H49B 109.5 . . ?
C47B C49B H49G 109.5 . . ?
H49B C49B H49G 109.5 . . ?
C47B C49B H49H 109.5 . . ?
H49B C49B H49H 109.5 . . ?
H49G C49B H49H 109.5 . . ?
C1C O1C H1C 119(4) . . ?
O1C C1C H11C 109.5 . . ?
O1C C1C H12C 109.5 . . ?
H11C C1C H12C 109.5 . . ?
O1C C1C H13C 109.5 . . ?
H11C C1C H13C 109.5 . . ?
H12C C1C H13C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C38A C1A C2A C7A -102.2(4) . . . . ?
C14A C1A C2A C7A 18.9(5) . . . . ?
C26A C1A C2A C7A 137.8(4) . . . . ?
C38A C1A C2A C3A 76.3(4) . . . . ?
C14A C1A C2A C3A -162.5(3) . . . . ?
C26A C1A C2A C3A -43.7(4) . . . . ?
C7A C2A C3A C4A 2.1(6) . . . . ?
C1A C2A C3A C4A -176.6(3) . . . . ?
C2A C3A C4A C5A -1.1(6) . . . . ?
C3A C4A C5A C6A 0.2(7) . . . . ?
C3A C4A C5A C8A 179.9(4) . . . . ?
C4A C5A C6A C7A -0.3(7) . . . . ?
C8A C5A C6A C7A 180.0(4) . . . . ?
C3A C2A C7A C6A -2.2(6) . . . . ?
C1A C2A C7A C6A 176.3(4) . . . . ?
C5A C6A C7A C2A 1.4(7) . . . . ?
C12A N1A C8A C5A 86.5(7) . . . . ?
C9A N1A C8A C5A -93.0(7) . . . . ?
C6A C5A C8A N1A -100.5(7) . . . . ?
C4A C5A C8A N1A 79.8(7) . . . . ?
C10A N2A C9A O1A 177.6(6) . . . . ?
C10A N2A C9A N1A -3.1(9) . . . . ?
C12A N1A C9A O1A -179.6(6) . . . . ?
C8A N1A C9A O1A -0.2(9) . . . . ?
C12A N1A C9A N2A 1.1(8) . . . . ?
C8A N1A C9A N2A -179.5(4) . . . . ?
C9A N2A C10A O2A -178.5(6) . . . . ?
C9A N2A C10A C11A 4.0(9) . . . . ?
O2A C10A C11A C12A 179.8(5) . . . . ?
N2A C10A C11A C12A -2.8(8) . . . . ?
O2A C10A C11A C13A 0.2(9) . . . . ?
N2A C10A C11A C13A 177.7(6) . . . . ?
C10A C11A C12A N1A 1.2(8) . . . . ?
C13A C11A C12A N1A -179.3(6) . . . . ?
C9A N1A C12A C11A -0.4(8) . . . . ?
C8A N1A C12A C11A -179.8(5) . . . . ?
C38A C1A C14A C19A -124.6(4) . . . . ?
C26A C1A C14A C19A -4.5(5) . . . . ?
C2A C1A C14A C19A 114.0(4) . . . . ?
C38A C1A C14A C15A 52.4(4) . . . . ?
C26A C1A C14A C15A 172.5(3) . . . . ?
C2A C1A C14A C15A -69.0(4) . . . . ?
C19A C14A C15A C16A -1.7(6) . . . . ?
C1A C14A C15A C16A -178.9(3) . . . . ?
C14A C15A C16A C17A 2.5(6) . . . . ?
C15A C16A C17A C18A -1.3(6) . . . . ?
C15A C16A C17A C20A 176.7(4) . . . . ?
C16A C17A C18A C19A -0.5(6) . . . . ?
C20A C17A C18A C19A -178.5(4) . . . . ?
C15A C14A C19A C18A -0.1(6) . . . . ?
C1A C14A C19A C18A 177.1(4) . . . . ?
C17A C18A C19A C14A 1.2(7) . . . . ?
C24A N3A C20A C17A 82.3(4) . . . . ?
C21A N3A C20A C17A -93.7(4) . . . . ?
C18A C17A C20A N3A 60.2(5) . . . . ?
C16A C17A C20A N3A -117.7(4) . . . . ?
C22A N4A C21A O3A 175.8(4) . . . . ?
C22A N4A C21A N3A -2.9(6) . . . . ?
C24A N3A C21A O3A -178.2(4) . . . . ?
C20A N3A C21A O3A -2.2(6) . . . . ?
C24A N3A C21A N4A 0.5(5) . . . . ?
C20A N3A C21A N4A 176.6(3) . . . . ?
C21A N4A C22A O4A -177.0(4) . . . . ?
C21A N4A C22A C23A 3.6(6) . . . . ?
O4A C22A C23A C24A 178.7(4) . . . . ?
N4A C22A C23A C24A -1.9(5) . . . . ?
O4A C22A C23A C25A -1.5(6) . . . . ?
N4A C22A C23A C25A 177.8(4) . . . . ?
C22A C23A C24A N3A -0.1(6) . . . . ?
C25A C23A C24A N3A -179.8(4) . . . . ?
C21A N3A C24A C23A 0.8(6) . . . . ?
C20A N3A C24A C23A -175.2(4) . . . . ?
C38A C1A C26A C31A 22.1(4) . . . . ?
C14A C1A C26A C31A -97.4(4) . . . . ?
C2A C1A C26A C31A 141.7(3) . . . . ?
C38A C1A C26A C27A -161.9(3) . . . . ?
C14A C1A C26A C27A 78.5(4) . . . . ?
C2A C1A C26A C27A -42.3(4) . . . . ?
C31A C26A C27A C28A 0.0(5) . . . . ?
C1A C26A C27A C28A -176.3(3) . . . . ?
C26A C27A C28A C29A 0.3(5) . . . . ?
C27A C28A C29A C30A 0.3(5) . . . . ?
C27A C28A C29A C32A -177.4(3) . . . . ?
C28A C29A C30A C31A -1.0(5) . . . . ?
C32A C29A C30A C31A 176.5(3) . . . . ?
C27A C26A C31A C30A -0.7(5) . . . . ?
C1A C26A C31A C30A 175.4(3) . . . . ?
C29A C30A C31A C26A 1.3(5) . . . . ?
C33A N5A C32A C29A -98.1(4) . . . . ?
C36A N5A C32A C29A 78.2(4) . . . . ?
C30A C29A C32A N5A 31.0(5) . . . . ?
C28A C29A C32A N5A -151.5(3) . . . . ?
C36A N5A C33A O5A -176.3(3) . . . . ?
C32A N5A C33A O5A -0.1(5) . . . . ?
C36A N5A C33A N6A 3.6(4) . . . . ?
C32A N5A C33A N6A 179.8(3) . . . . ?
C34A N6A C33A O5A 175.4(3) . . . . ?
C34A N6A C33A N5A -4.5(5) . . . . ?
C33A N6A C34A O6A -177.1(3) . . . . ?
C33A N6A C34A C35A 2.8(5) . . . . ?
O6A C34A C35A C36A 179.6(4) . . . . ?
N6A C34A C35A C36A -0.3(5) . . . . ?
O6A C34A C35A C37A 1.0(6) . . . . ?
N6A C34A C35A C37A -178.9(3) . . . . ?
C34A C35A C36A N5A -0.2(5) . . . . ?
C37A C35A C36A N5A 178.3(3) . . . . ?
C33A N5A C36A C35A -1.5(5) . . . . ?
C32A N5A C36A C35A -177.8(3) . . . . ?
C14A C1A C38A C39A -149.5(3) . . . . ?
C26A C1A C38A C39A 91.5(4) . . . . ?
C2A C1A C38A C39A -27.0(5) . . . . ?
C14A C1A C38A C43A 34.8(4) . . . . ?
C26A C1A C38A C43A -84.2(4) . . . . ?
C2A C1A C38A C43A 157.2(3) . . . . ?
C43A C38A C39A C40A 0.5(5) . . . . ?
C1A C38A C39A C40A -175.4(4) . . . . ?
C38A C39A C40A C41A -0.8(6) . . . . ?
C39A C40A C41A C42A 0.1(6) . . . . ?
C39A C40A C41A C44A -178.3(4) . . . . ?
C40A C41A C42A C43A 0.9(5) . . . . ?
C44A C41A C42A C43A 179.2(4) . . . . ?
C41A C42A C43A C38A -1.3(6) . . . . ?
C39A C38A C43A C42A 0.5(5) . . . . ?
C1A C38A C43A C42A 176.6(3) . . . . ?
C48A N7A C44A C41A 89.6(5) . . . . ?
C45A N7A C44A C41A -86.3(4) . . . . ?
C42A C41A C44A N7A 19.5(6) . . . . ?
C40A C41A C44A N7A -162.2(3) . . . . ?
C46A N8A C45A O7A 177.0(5) . . . . ?
C46A N8A C45A N7A -3.5(7) . . . . ?
C48A N7A C45A O7A -179.3(4) . . . . ?
C44A N7A C45A O7A -3.4(5) . . . . ?
C48A N7A C45A N8A 1.2(5) . . . . ?
C44A N7A C45A N8A 177.1(3) . . . . ?
C45A N8A C46A O8A -177.4(6) . . . . ?
C45A N8A C46A C47A 4.1(9) . . . . ?
O8A C46A C47A C48A 179.1(7) . . . . ?
N8A C46A C47A C48A -2.4(10) . . . . ?
O8A C46A C47A C49A 2.2(13) . . . . ?
N8A C46A C47A C49A -179.4(8) . . . . ?
C46A C47A C48A N7A 0.6(10) . . . . ?
C49A C47A C48A N7A 177.5(8) . . . . ?
C45A N7A C48A C47A 0.0(7) . . . . ?
C44A N7A C48A C47A -175.7(5) . . . . ?
C38B C1B C2B C7B -135.2(4) . . . . ?
C14B C1B C2B C7B -14.1(5) . . . . ?
C26B C1B C2B C7B 105.3(4) . . . . ?
C38B C1B C2B C3B 46.1(4) . . . . ?
C14B C1B C2B C3B 167.2(3) . . . . ?
C26B C1B C2B C3B -73.4(4) . . . . ?
C7B C2B C3B C4B -3.5(5) . . . . ?
C1B C2B C3B C4B 175.2(3) . . . . ?
C2B C3B C4B C5B 1.1(5) . . . . ?
C3B C4B C5B C6B 2.5(5) . . . . ?
C3B C4B C5B C8B -176.4(3) . . . . ?
C4B C5B C6B C7B -3.6(5) . . . . ?
C8B C5B C6B C7B 175.3(3) . . . . ?
C3B C2B C7B C6B 2.5(5) . . . . ?
C1B C2B C7B C6B -176.2(3) . . . . ?
C5B C6B C7B C2B 1.1(6) . . . . ?
C9B N1B C8B C5B -106.5(4) . . . . ?
C12B N1B C8B C5B 72.9(5) . . . . ?
C6B C5B C8B N1B -100.8(4) . . . . ?
C4B C5B C8B N1B 78.1(4) . . . . ?
C12B N1B C9B O1B 178.2(4) . . . . ?
C8B N1B C9B O1B -2.4(6) . . . . ?
C12B N1B C9B N2B -0.6(6) . . . . ?
C8B N1B C9B N2B 178.8(3) . . . . ?
C10B N2B C9B O1B 179.4(4) . . . . ?
C10B N2B C9B N1B -1.8(6) . . . . ?
C9B N2B C10B O2B -177.8(4) . . . . ?
C9B N2B C10B C11B 3.0(7) . . . . ?
O2B C10B C11B C12B 179.0(5) . . . . ?
N2B C10B C11B C12B -1.8(6) . . . . ?
O2B C10B C11B C13B 0.0(7) . . . . ?
N2B C10B C11B C13B 179.1(4) . . . . ?
C10B C11B C12B N1B -0.3(7) . . . . ?
C13B C11B C12B N1B 178.7(5) . . . . ?
C9B N1B C12B C11B 1.6(6) . . . . ?
C8B N1B C12B C11B -177.8(4) . . . . ?
C38B C1B C14B C19B 4.5(5) . . . . ?
C26B C1B C14B C19B 123.2(4) . . . . ?
C2B C1B C14B C19B -116.1(4) . . . . ?
C38B C1B C14B C15B -171.3(3) . . . . ?
C26B C1B C14B C15B -52.6(4) . . . . ?
C2B C1B C14B C15B 68.2(4) . . . . ?
C19B C14B C15B C16B 2.9(5) . . . . ?
C1B C14B C15B C16B 178.9(3) . . . . ?
C14B C15B C16B C17B -2.3(6) . . . . ?
C15B C16B C17B C18B 0.2(6) . . . . ?
C15B C16B C17B C20B 179.1(3) . . . . ?
C16B C17B C18B C19B 1.1(6) . . . . ?
C20B C17B C18B C19B -177.8(3) . . . . ?
C17B C18B C19B C14B -0.4(6) . . . . ?
C15B C14B C19B C18B -1.6(5) . . . . ?
C1B C14B C19B C18B -177.5(3) . . . . ?
C24B N3B C20B C17B 94.1(4) . . . . ?
C21B N3B C20B C17B -90.2(4) . . . . ?
C18B C17B C20B N3B -73.6(5) . . . . ?
C16B C17B C20B N3B 107.5(4) . . . . ?
C24B N3B C21B O3B -179.9(3) . . . . ?
C20B N3B C21B O3B 4.5(5) . . . . ?
C24B N3B C21B N4B -0.3(5) . . . . ?
C20B N3B C21B N4B -175.9(3) . . . . ?
C22B N4B C21B O3B -177.7(3) . . . . ?
C22B N4B C21B N3B 2.7(5) . . . . ?
C21B N4B C22B O4B 176.3(3) . . . . ?
C21B N4B C22B C23B -4.6(5) . . . . ?
O4B C22B C23B C24B -177.0(4) . . . . ?
N4B C22B C23B C24B 4.0(5) . . . . ?
O4B C22B C23B C25B -0.9(6) . . . . ?
N4B C22B C23B C25B -179.9(4) . . . . ?
C22B C23B C24B N3B -2.0(6) . . . . ?
C25B C23B C24B N3B -177.9(4) . . . . ?
C21B N3B C24B C23B 0.1(6) . . . . ?
C20B N3B C24B C23B 175.6(3) . . . . ?
C38B C1B C26B C27B -94.7(4) . . . . ?
C14B C1B C26B C27B 146.4(4) . . . . ?
C2B C1B C26B C27B 24.4(5) . . . . ?
C38B C1B C26B C31B 83.3(4) . . . . ?
C14B C1B C26B C31B -35.6(4) . . . . ?
C2B C1B C26B C31B -157.6(3) . . . . ?
C31B C26B C27B C28B -2.5(6) . . . . ?
C1B C26B C27B C28B 175.5(4) . . . . ?
C26B C27B C28B C29B 1.6(7) . . . . ?
C27B C28B C29B C30B 0.1(6) . . . . ?
C27B C28B C29B C32B 177.4(4) . . . . ?
C28B C29B C30B C31B -0.8(6) . . . . ?
C32B C29B C30B C31B -178.1(4) . . . . ?
C29B C30B C31B C26B -0.2(6) . . . . ?
C27B C26B C31B C30B 1.8(6) . . . . ?
C1B C26B C31B C30B -176.3(3) . . . . ?
C33B N5B C32B C29B -80.2(5) . . . . ?
C36B N5B C32B C29B 94.8(5) . . . . ?
C28B C29B C32B N5B 139.2(4) . . . . ?
C30B C29B C32B N5B -43.6(6) . . . . ?
C34B N6B C33B O5B 175.3(4) . . . . ?
C34B N6B C33B N5B -4.3(6) . . . . ?
C36B N5B C33B O5B -177.8(4) . . . . ?
C32B N5B C33B O5B -2.7(6) . . . . ?
C36B N5B C33B N6B 1.8(5) . . . . ?
C32B N5B C33B N6B 176.9(3) . . . . ?
C33B N6B C34B O6B -175.8(4) . . . . ?
C33B N6B C34B C35B 4.2(6) . . . . ?
O6B C34B C35B C36B 178.4(4) . . . . ?
N6B C34B C35B C36B -1.7(6) . . . . ?
O6B C34B C35B C37B -0.4(6) . . . . ?
N6B C34B C35B C37B 179.5(4) . . . . ?
C34B C35B C36B N5B -0.3(6) . . . . ?
C37B C35B C36B N5B 178.4(4) . . . . ?
C33B N5B C36B C35B 0.3(6) . . . . ?
C32B N5B C36B C35B -174.7(4) . . . . ?
C14B C1B C38B C43B 98.3(4) . . . . ?
C26B C1B C38B C43B -19.3(4) . . . . ?
C2B C1B C38B C43B -139.2(3) . . . . ?
C14B C1B C38B C39B -78.2(4) . . . . ?
C26B C1B C38B C39B 164.2(3) . . . . ?
C2B C1B C38B C39B 44.3(4) . . . . ?
C43B C38B C39B C40B 0.4(5) . . . . ?
C1B C38B C39B C40B 177.1(3) . . . . ?
C38B C39B C40B C41B 0.2(5) . . . . ?
C39B C40B C41B C42B -1.1(5) . . . . ?
C39B C40B C41B C44B 176.3(3) . . . . ?
C40B C41B C42B C43B 1.4(5) . . . . ?
C44B C41B C42B C43B -175.9(3) . . . . ?
C41B C42B C43B C38B -0.8(5) . . . . ?
C39B C38B C43B C42B -0.1(5) . . . . ?
C1B C38B C43B C42B -176.7(3) . . . . ?
C45B N7B C44B C41B -74.1(5) . . . . ?
C48B N7B C44B C41B 105.0(5) . . . . ?
C40B C41B C44B N7B 125.0(4) . . . . ?
C42B C41B C44B N7B -57.7(5) . . . . ?
C46B N8B C45B O7B -179.5(5) . . . . ?
C46B N8B C45B N7B 0.0(7) . . . . ?
C48B N7B C45B O7B -179.9(4) . . . . ?
C44B N7B C45B O7B -0.8(6) . . . . ?
C48B N7B C45B N8B 0.6(6) . . . . ?
C44B N7B C45B N8B 179.7(4) . . . . ?
C45B N8B C46B O8B 179.6(6) . . . . ?
C45B N8B C46B C47B -0.5(9) . . . . ?
O8B C46B C47B C48B -179.7(7) . . . . ?
N8B C46B C47B C48B 0.3(9) . . . . ?
O8B C46B C47B C49B 1.2(11) . . . . ?
N8B C46B C47B C49B -178.8(6) . . . . ?
C46B C47B C48B N7B 0.3(9) . . . . ?
C49B C47B C48B N7B 179.4(6) . . . . ?
C45B N7B C48B C47B -0.8(7) . . . . ?
C44B N7B C48B C47B -179.9(5) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N4A H4A O1C 0.88 1.99 2.868(4) 175.6 2_667
N6A H6A O5A 0.88 1.95 2.817(4) 167.9 2_667
N8A H8A O2B 0.88 1.98 2.843(5) 165.2 1_456
C24A H24A O5A 0.95 2.45 3.391(5) 170.2 2_567
C36A H36A O7A 0.95 2.18 3.107(5) 166.4 2_567
C48A H48A O3A 0.95 2.40 3.305(6) 159.5 2_567
N2B H2B O1B 0.88 1.97 2.843(4) 174.2 2_675
N4B H4B O6A 0.88 1.99 2.864(4) 170.2 2_667
N6B H6B O6B 0.88 1.95 2.828(4) 171.4 2_776
N8B H8B O2A 0.88 1.92 2.783(6) 166.8 1_565
C24B H24B O5B 0.95 2.26 3.197(5) 171.4 2_676
C32B H32B O2A 0.99 2.22 3.124(6) 151.4 2_666
C36B H36B O7B 0.95 2.22 3.074(6) 149.3 2_676
C37B H37B O4A 0.98 2.41 3.346(5) 159.7 2_667
C48B H48B O3B 0.95 2.24 3.087(6) 148.2 2_676
O1C H1C O6B 0.883(19) 2.00(2) 2.874(4) 168(5) .
C1C H13C O5B 0.98 2.35 3.261(6) 153.5 2_776

_refine_diff_density_max         0.597
_refine_diff_density_min         -0.282
_refine_diff_density_rms         0.052



_exptl_crystal_recrystallization_method 
'Vapour diffison of methanol into heaxafluoro-2-propanol solution'
_chemical_compound_source        
'Vapour diffison of 2-methanol into heaxafluoro-2-propanol solution'
_chemical_properties_physical    'Decays dur to solvent loss'
