# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2019

####################################################################### 
# 
# 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. 
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#######################################################################

data_cu_mplur64_0m
_database_code_depnum_ccdc_archive 'CCDC 1846890'
_audit_update_record             
;
2018-06-02 deposited with the CCDC.
2018-11-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        'Tetrabutylammonium hydroselenide'
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C16 H36 N)+ (H Se)-'
_chemical_formula_sum            'C16 H37 N Se'
_chemical_formula_weight         322.42

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   14.1628(5)
_cell_length_b                   14.0547(5)
_cell_length_c                   19.8443(7)
_cell_angle_alpha                90
_cell_angle_beta                 110.832(2)
_cell_angle_gamma                90
_cell_volume                     3691.9(2)
_cell_formula_units_Z            8
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    1910
_cell_measurement_theta_min      4.77
_cell_measurement_theta_max      65.96

_exptl_crystal_description       cut-block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.160
_exptl_crystal_F_000             1392
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.090
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    2.630
_shelx_estimated_absorpt_T_min   0.726
_shelx_estimated_absorpt_T_max   0.858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6375
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS'
_diffrn_measurement_device_type  'Bruker Apex II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            13541
_diffrn_reflns_av_unetI/netI     0.0791
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         4.589
_diffrn_reflns_theta_max         67.439
_diffrn_reflns_theta_full        67.439
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measured_fraction_theta_full 0.983
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_Laue_measured_fraction_full 0.983
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_point_group_measured_fraction_full 0.983
_reflns_number_total             3260
_reflns_number_gt                2102
_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.
 
 _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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0414P)²+2.2066P] 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         3260
_refine_ls_number_parameters     167
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0442
_refine_ls_wR_factor_ref         0.1312
_refine_ls_wR_factor_gt          0.1118
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.001
_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
Se1 Se 0.23656(3) 0.50040(3) 0.47220(2) 0.03699(17) Uani 1 1 d . . . . .
N1 N 0.4966(2) 0.25050(18) 0.49489(13) 0.0226(6) Uani 1 1 d . . . . .
C1 C 0.4487(2) 0.3035(2) 0.54150(17) 0.0239(7) Uani 1 1 d . . . . .
H1A H 0.4949 0.3553 0.5671 0.029 Uiso 1 1 calc R U . . .
H1B H 0.3853 0.3333 0.5095 0.029 Uiso 1 1 calc R U . . .
C2 C 0.4249(3) 0.2429(2) 0.59694(17) 0.0291(8) Uani 1 1 d . . . . .
H2A H 0.3776 0.1914 0.5722 0.035 Uiso 1 1 calc R U . . .
H2B H 0.4878 0.2133 0.6299 0.035 Uiso 1 1 calc R U . . .
C3 C 0.3779(3) 0.3034(3) 0.64022(19) 0.0328(8) Uani 1 1 d . . . . .
H3A H 0.3173 0.3361 0.6070 0.039 Uiso 1 1 calc R U . . .
H3B H 0.4268 0.3526 0.6672 0.039 Uiso 1 1 calc R U . . .
C4 C 0.3481(3) 0.2425(3) 0.69303(19) 0.0401(9) Uani 1 1 d . . . . .
H4A H 0.3180 0.2829 0.7203 0.060 Uiso 1 1 calc R U . . .
H4B H 0.2989 0.1944 0.6663 0.060 Uiso 1 1 calc R U . . .
H4C H 0.4082 0.2109 0.7265 0.060 Uiso 1 1 calc R U . . .
C5 C 0.5271(2) 0.3220(2) 0.44852(16) 0.0244(7) Uani 1 1 d . . . . .
H5A H 0.5657 0.2881 0.4230 0.029 Uiso 1 1 calc R U . . .
H5B H 0.5728 0.3697 0.4806 0.029 Uiso 1 1 calc R U . . .
C6 C 0.4388(3) 0.3743(2) 0.39278(17) 0.0302(8) Uani 1 1 d . . . . .
H6A H 0.3944 0.3279 0.3585 0.036 Uiso 1 1 calc R U . . .
H6B H 0.3985 0.4075 0.4174 0.036 Uiso 1 1 calc R U . . .
C7 C 0.4785(3) 0.4460(3) 0.35205(19) 0.0328(8) Uani 1 1 d . . . . .
H7A H 0.5166 0.4122 0.3261 0.039 Uiso 1 1 calc R U . . .
H7B H 0.5254 0.4904 0.3868 0.039 Uiso 1 1 calc R U . . .
C8 C 0.3929(3) 0.5023(3) 0.29826(19) 0.0409(9) Uani 1 1 d . . . . .
H8A H 0.4208 0.5478 0.2729 0.061 Uiso 1 1 calc R U . . .
H8B H 0.3469 0.4585 0.2633 0.061 Uiso 1 1 calc R U . . .
H8C H 0.3557 0.5367 0.3239 0.061 Uiso 1 1 calc R U . . .
C9 C 0.4203(2) 0.1780(2) 0.44896(17) 0.0245(7) Uani 1 1 d . . . . .
H9A H 0.4067 0.1308 0.4814 0.029 Uiso 1 1 calc R U . . .
H9B H 0.3561 0.2114 0.4229 0.029 Uiso 1 1 calc R U . . .
C10 C 0.4537(2) 0.1252(2) 0.39422(17) 0.0281(8) Uani 1 1 d . . . . .
H10A H 0.4633 0.1708 0.3592 0.034 Uiso 1 1 calc R U . . .
H10B H 0.5188 0.0927 0.4192 0.034 Uiso 1 1 calc R U . . .
C11 C 0.3738(3) 0.0525(3) 0.35484(18) 0.0314(8) Uani 1 1 d . . . . .
H11A H 0.3092 0.0856 0.3291 0.038 Uiso 1 1 calc R U . . .
H11B H 0.3627 0.0085 0.3903 0.038 Uiso 1 1 calc R U . . .
C12 C 0.4052(3) -0.0044(3) 0.3010(2) 0.0402(9) Uani 1 1 d . . . . .
H12A H 0.3523 -0.0506 0.2765 0.060 Uiso 1 1 calc R U . . .
H12B H 0.4151 0.0389 0.2653 0.060 Uiso 1 1 calc R U . . .
H12C H 0.4685 -0.0381 0.3265 0.060 Uiso 1 1 calc R U . . .
C13 C 0.5917(2) 0.1979(2) 0.54167(17) 0.0263(7) Uani 1 1 d . . . . .
H13A H 0.5716 0.1457 0.5672 0.032 Uiso 1 1 calc R U . . .
H13B H 0.6237 0.1687 0.5097 0.032 Uiso 1 1 calc R U . . .
C14 C 0.6697(2) 0.2588(2) 0.59704(17) 0.0299(8) Uani 1 1 d . . . . .
H14A H 0.6401 0.2860 0.6311 0.036 Uiso 1 1 calc R U . . .
H14B H 0.6902 0.3121 0.5726 0.036 Uiso 1 1 calc R U . . .
C15 C 0.7617(3) 0.1992(3) 0.63816(19) 0.0346(9) Uani 1 1 d . . . . .
H15A H 0.7883 0.1685 0.6037 0.042 Uiso 1 1 calc R U . . .
H15B H 0.7419 0.1485 0.6651 0.042 Uiso 1 1 calc R U . . .
C16 C 0.8440(3) 0.2608(3) 0.69068(19) 0.0408(10) Uani 1 1 d . . . . .
H16A H 0.9025 0.2211 0.7166 0.061 Uiso 1 1 calc R U . . .
H16B H 0.8643 0.3104 0.6639 0.061 Uiso 1 1 calc R U . . .
H16C H 0.8179 0.2904 0.7253 0.061 Uiso 1 1 calc R U . . .
H1SE H 0.206(3) 0.492(3) 0.408(3) 0.064(14) Uiso 1 1 d . . . . .


_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
Se1 H1SE 1.19(5) . ?
N1 C1 1.522(4) . ?
N1 C5 1.525(4) . ?
N1 C13 1.528(4) . ?
N1 C9 1.528(4) . ?
C1 C2 1.520(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C3 1.520(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.525(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.531(4) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.518(5) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C7 C8 1.521(5) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.523(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.518(4) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.523(5) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.516(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.519(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C15 C16 1.526(5) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 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
C1 N1 C5 109.1(2) . . ?
C1 N1 C13 110.8(2) . . ?
C5 N1 C13 107.9(3) . . ?
C1 N1 C9 108.4(3) . . ?
C5 N1 C9 111.8(2) . . ?
C13 N1 C9 108.9(2) . . ?
C2 C1 N1 115.3(3) . . ?
C2 C1 H1A 108.5 . . ?
N1 C1 H1A 108.5 . . ?
C2 C1 H1B 108.5 . . ?
N1 C1 H1B 108.5 . . ?
H1A C1 H1B 107.5 . . ?
C3 C2 C1 110.5(3) . . ?
C3 C2 H2A 109.6 . . ?
C1 C2 H2A 109.6 . . ?
C3 C2 H2B 109.6 . . ?
C1 C2 H2B 109.6 . . ?
H2A C2 H2B 108.1 . . ?
C2 C3 C4 111.0(3) . . ?
C2 C3 H3A 109.4 . . ?
C4 C3 H3A 109.4 . . ?
C2 C3 H3B 109.4 . . ?
C4 C3 H3B 109.4 . . ?
H3A C3 H3B 108.0 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 C6 114.8(3) . . ?
N1 C5 H5A 108.6 . . ?
C6 C5 H5A 108.6 . . ?
N1 C5 H5B 108.6 . . ?
C6 C5 H5B 108.6 . . ?
H5A C5 H5B 107.6 . . ?
C7 C6 C5 110.0(3) . . ?
C7 C6 H6A 109.7 . . ?
C5 C6 H6A 109.7 . . ?
C7 C6 H6B 109.7 . . ?
C5 C6 H6B 109.7 . . ?
H6A C6 H6B 108.2 . . ?
C6 C7 C8 111.4(3) . . ?
C6 C7 H7A 109.3 . . ?
C8 C7 H7A 109.3 . . ?
C6 C7 H7B 109.3 . . ?
C8 C7 H7B 109.3 . . ?
H7A C7 H7B 108.0 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 N1 114.7(3) . . ?
C10 C9 H9A 108.6 . . ?
N1 C9 H9A 108.6 . . ?
C10 C9 H9B 108.6 . . ?
N1 C9 H9B 108.6 . . ?
H9A C9 H9B 107.6 . . ?
C11 C10 C9 109.4(3) . . ?
C11 C10 H10A 109.8 . . ?
C9 C10 H10A 109.8 . . ?
C11 C10 H10B 109.8 . . ?
C9 C10 H10B 109.8 . . ?
H10A C10 H10B 108.2 . . ?
C10 C11 C12 111.3(3) . . ?
C10 C11 H11A 109.4 . . ?
C12 C11 H11A 109.4 . . ?
C10 C11 H11B 109.4 . . ?
C12 C11 H11B 109.4 . . ?
H11A C11 H11B 108.0 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 N1 115.2(3) . . ?
C14 C13 H13A 108.5 . . ?
N1 C13 H13A 108.5 . . ?
C14 C13 H13B 108.5 . . ?
N1 C13 H13B 108.5 . . ?
H13A C13 H13B 107.5 . . ?
C13 C14 C15 110.0(3) . . ?
C13 C14 H14A 109.7 . . ?
C15 C14 H14A 109.7 . . ?
C13 C14 H14B 109.7 . . ?
C15 C14 H14B 109.7 . . ?
H14A C14 H14B 108.2 . . ?
C14 C15 C16 110.7(3) . . ?
C14 C15 H15A 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C16 C15 H15B 109.5 . . ?
H15A C15 H15B 108.1 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 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
C5 N1 C1 C2 -173.4(3) . . . . ?
C13 N1 C1 C2 -54.8(4) . . . . ?
C9 N1 C1 C2 64.6(3) . . . . ?
N1 C1 C2 C3 179.8(3) . . . . ?
C1 C2 C3 C4 176.7(3) . . . . ?
C1 N1 C5 C6 -65.3(3) . . . . ?
C13 N1 C5 C6 174.3(3) . . . . ?
C9 N1 C5 C6 54.6(4) . . . . ?
N1 C5 C6 C7 177.8(3) . . . . ?
C5 C6 C7 C8 -177.7(3) . . . . ?
C1 N1 C9 C10 174.8(3) . . . . ?
C5 N1 C9 C10 54.5(4) . . . . ?
C13 N1 C9 C10 -64.6(4) . . . . ?
N1 C9 C10 C11 177.4(3) . . . . ?
C9 C10 C11 C12 -178.3(3) . . . . ?
C1 N1 C13 C14 -53.7(4) . . . . ?
C5 N1 C13 C14 65.6(4) . . . . ?
C9 N1 C13 C14 -172.9(3) . . . . ?
N1 C13 C14 C15 -178.1(3) . . . . ?
C13 C14 C15 C16 176.2(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C1 H1B Se1 0.99 3.06 3.955(3) 150.3 .
C2 H2A Se1 0.99 3.11 4.072(4) 165.4 7_556
C5 H5B Se1 0.99 3.12 4.021(3) 152.7 5_666
C6 H6B Se1 0.99 3.15 4.128(4) 169.7 .
C9 H9A Se1 0.99 3.11 4.018(3) 152.6 7_556
C10 H10B Se1 0.99 3.16 4.137(3) 168.9 3_545
C13 H13B Se1 0.99 3.09 3.978(3) 149.9 3_545
C14 H14B Se1 0.99 3.08 4.049(4) 167.7 5_666

_refine_diff_density_max         0.377
_refine_diff_density_min         -0.337
_refine_diff_density_rms         0.070


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: MeCN, Et2O'
_chemical_properties_physical    Air-sensitive,Oxygen-sensitive
####################################################################### 
# 
# 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_cu_mplu65_0m_a_sqd
_database_code_depnum_ccdc_archive 'CCDC 1846891'
_audit_update_record             
;
2018-06-02 deposited with the CCDC.
2018-11-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C36 H31 F18 N4 O3'
_chemical_formula_weight         909.65

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 '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                   13.8015(7)
_cell_length_b                   18.0488(9)
_cell_length_c                   18.1383(9)
_cell_angle_alpha                103.008(3)
_cell_angle_beta                 102.996(3)
_cell_angle_gamma                105.924(3)
_cell_volume                     4030.4(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    8306
_cell_measurement_theta_min      3.12
_cell_measurement_theta_max      64.94

_exptl_crystal_description       cut-block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_F_000             1844
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.090
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.010
_exptl_absorpt_coefficient_mu    1.372
_shelx_estimated_absorpt_T_min   0.886
_shelx_estimated_absorpt_T_max   0.986
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6598
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mS'
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29791
_diffrn_reflns_av_unetI/netI     0.0809
_diffrn_reflns_av_R_equivalents  0.0611
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         2.626
_diffrn_reflns_theta_max         49.991
_diffrn_reflns_theta_full        49.991
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             8261
_reflns_number_gt                6669
_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. 
  
 _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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0593P)²+6.4001P] 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         8261
_refine_ls_number_parameters     1118
_refine_ls_number_restraints     6
_refine_ls_R_factor_all          0.0899
_refine_ls_R_factor_gt           0.0656
_refine_ls_wR_factor_ref         0.1761
_refine_ls_wR_factor_gt          0.1674
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_restrained_S_all      1.056
_refine_ls_shift/su_max          0.001
_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 0.9733(2) 0.6224(2) 0.95368(19) 0.0592(9) Uani 1 1 d . . . . .
O2 O 0.6805(2) 0.30034(18) 1.0990(2) 0.0537(8) Uani 1 1 d . . . . .
O3 O 0.4031(2) 0.42227(19) 1.0674(2) 0.0538(8) Uani 1 1 d . . . . .
N1 N 0.7892(2) 0.4976(2) 1.1263(2) 0.0393(9) Uani 1 1 d . . . . .
N2 N 0.8049(3) 0.5718(2) 0.9529(2) 0.0500(10) Uani 1 1 d . . . . .
H2A H 0.7396 0.5702 0.9334 0.060 Uiso 1 1 calc R U . . .
N3 N 0.8522(3) 0.3529(2) 1.1064(2) 0.0465(9) Uani 1 1 d . . . . .
H3A H 0.9016 0.3453 1.0852 0.056 Uiso 1 1 calc R U . . .
N4 N 0.5593(3) 0.4056(2) 1.1074(2) 0.0420(9) Uani 1 1 d . . . . .
H4A H 0.5959 0.3727 1.1085 0.050 Uiso 1 1 calc R U . . .
F1 F 0.5392(2) 0.6142(2) 0.74860(18) 0.0773(9) Uani 1 1 d . . . . .
F2 F 0.6101(3) 0.6280(3) 0.6590(2) 0.1287(18) Uani 1 1 d . . . . .
F3 F 0.5745(3) 0.7236(2) 0.7204(3) 0.1125(14) Uani 1 1 d . . . . .
F4 F 0.9036(3) 0.93744(19) 0.9138(2) 0.0993(12) Uani 1 1 d . . . . .
F5 F 1.0442(2) 0.90696(17) 0.93287(18) 0.0762(9) Uani 1 1 d . . . . .
F6 F 0.9634(2) 0.90513(18) 0.81715(19) 0.0810(9) Uani 1 1 d . . . . .
F7 F 0.4317(6) 0.0909(7) 0.8629(6) 0.206(5) Uani 0.869(12) 1 d . . P . .
F8 F 0.4431(5) 0.1060(4) 0.7577(6) 0.154(4) Uani 0.869(12) 1 d . . P . .
F9 F 0.5057(3) 0.0264(3) 0.7965(5) 0.143(4) Uani 0.869(12) 1 d . . P . .
F8A F 0.494(2) 0.0537(19) 0.7471(15) 0.064(10) Uiso 0.131(12) 1 d . . P . .
F7A F 0.4278(19) 0.1142(13) 0.8059(17) 0.039(8) Uiso 0.131(12) 1 d . . P . .
F9A F 0.4743(19) 0.0485(14) 0.8664(14) 0.049(9) Uiso 0.131(12) 1 d . . P . .
F10 F 0.8058(3) 0.2333(2) 0.7354(2) 0.1037(12) Uani 1 1 d . . . . .
F11 F 0.9324(3) 0.2639(3) 0.8404(2) 0.1259(16) Uani 1 1 d . . . . .
F12 F 0.8632(3) 0.3501(2) 0.8174(2) 0.1049(12) Uani 1 1 d . . . . .
F13 F 0.1083(4) 0.1968(3) 0.8765(5) 0.142(4) Uani 0.876(10) 1 d . . P . .
F14 F 0.0598(4) 0.1039(5) 0.9242(4) 0.141(3) Uani 0.876(10) 1 d . . P . .
F15 F 0.1333(6) 0.0864(5) 0.8385(3) 0.151(4) Uani 0.876(10) 1 d . . P . .
F13A F 0.158(2) 0.1635(19) 0.8340(15) 0.065(10) Uiso 0.124(10) 1 d . . P . .
F15A F 0.0961(18) 0.0764(16) 0.8807(18) 0.039(8) Uiso 0.124(10) 1 d . . P . .
F14A F 0.072(2) 0.173(2) 0.9152(16) 0.064(10) Uiso 0.124(10) 1 d . . P . .
F16 F 0.3443(4) 0.0326(4) 1.0886(6) 0.142(3) Uani 0.891(11) 1 d . . P . .
F17 F 0.4793(7) 0.0690(6) 1.0539(5) 0.152(3) Uani 0.891(11) 1 d . . P . .
F18 F 0.4772(5) 0.1288(2) 1.1644(3) 0.108(2) Uani 0.891(11) 1 d . . P . .
F17A F 0.391(3) 0.099(2) 1.1517(19) 0.061(11) Uiso 0.109(11) 1 d . . P . .
F16A F 0.386(3) 0.0281(19) 1.0505(14) 0.040(9) Uiso 0.109(11) 1 d . . P . .
F18A F 0.5162(18) 0.1149(15) 1.1022(16) 0.036(9) Uiso 0.109(11) 1 d . . P . .
C1 C 0.8006(3) 0.5551(3) 1.0812(3) 0.0443(11) Uani 1 1 d . . . . .
H1A H 0.8594 0.6058 1.1142 0.053 Uiso 1 1 calc R U . . .
H1B H 0.7349 0.5683 1.0688 0.053 Uiso 1 1 calc R U . . .
C2 C 0.8225(4) 0.5221(3) 1.0044(3) 0.0495(12) Uani 1 1 d . . . . .
H2B H 0.8965 0.5231 1.0159 0.059 Uiso 1 1 calc R U . . .
H2C H 0.7749 0.4653 0.9774 0.059 Uiso 1 1 calc R U . . .
C3 C 0.8805(3) 0.6193(3) 0.9334(3) 0.0435(11) Uani 1 1 d . . . . .
C4 C 0.8472(3) 0.6715(3) 0.8872(2) 0.0385(11) Uani 1 1 d . . . . .
C5 C 0.7494(3) 0.6439(3) 0.8301(2) 0.0432(11) Uani 1 1 d . . . . .
H5A H 0.7036 0.5899 0.8182 0.052 Uiso 1 1 calc R U . . .
C6 C 0.7177(3) 0.6945(3) 0.7898(3) 0.0463(12) Uani 1 1 d . . . . .
C7 C 0.7832(3) 0.7732(3) 0.8070(3) 0.0473(12) Uani 1 1 d . . . . .
H7A H 0.7612 0.8082 0.7803 0.057 Uiso 1 1 calc R U . . .
C8 C 0.8814(3) 0.8007(3) 0.8638(3) 0.0455(11) Uani 1 1 d . . . . .
C9 C 0.9135(3) 0.7505(3) 0.9030(2) 0.0433(11) Uani 1 1 d . . . . .
H9A H 0.9815 0.7700 0.9413 0.052 Uiso 1 1 calc R U . . .
C10 C 0.6108(4) 0.6636(3) 0.7291(3) 0.0616(14) Uani 1 1 d . . . . .
C11 C 0.9484(4) 0.8867(3) 0.8816(3) 0.0582(13) Uani 1 1 d . . . . .
C12 C 0.8926(3) 0.4961(3) 1.1688(3) 0.0467(11) Uani 1 1 d . . . . .
H12A H 0.9216 0.5387 1.2210 0.056 Uiso 1 1 calc R U . . .
H12B H 0.9424 0.5081 1.1379 0.056 Uiso 1 1 calc R U . . .
C13 C 0.8837(4) 0.4145(3) 1.1815(3) 0.0514(12) Uani 1 1 d . . . . .
H13A H 0.9528 0.4171 1.2149 0.062 Uiso 1 1 calc R U . . .
H13B H 0.8309 0.4007 1.2097 0.062 Uiso 1 1 calc R U . . .
C14 C 0.7525(4) 0.3070(3) 1.0678(3) 0.0454(12) Uani 1 1 d . . . . .
C15 C 0.7268(3) 0.2618(3) 0.9818(3) 0.0452(12) Uani 1 1 d . . . . .
C16 C 0.6303(4) 0.2000(3) 0.9436(3) 0.0536(13) Uani 1 1 d . . . . .
H16A H 0.5840 0.1835 0.9731 0.064 Uiso 1 1 calc R U . . .
C17 C 0.6013(4) 0.1622(3) 0.8628(4) 0.0603(14) Uani 1 1 d . . . . .
C18 C 0.6682(4) 0.1850(3) 0.8186(3) 0.0610(14) Uani 1 1 d . . . . .
H18A H 0.6478 0.1586 0.7631 0.073 Uiso 1 1 calc R U . . .
C19 C 0.7650(4) 0.2465(3) 0.8565(3) 0.0546(13) Uani 1 1 d . . . . .
C20 C 0.7938(4) 0.2845(3) 0.9367(3) 0.0481(12) Uani 1 1 d . . . . .
H20A H 0.8601 0.3269 0.9622 0.058 Uiso 1 1 calc R U . . .
C21 C 0.4983(5) 0.0942(4) 0.8227(4) 0.0787(17) Uani 1 1 d . . . . .
C22 C 0.8405(5) 0.2728(4) 0.8117(3) 0.0730(16) Uani 1 1 d . . . . .
C23 C 0.7301(3) 0.5148(3) 1.1819(3) 0.0462(11) Uani 1 1 d . . . . .
H23A H 0.7600 0.5732 1.2120 0.055 Uiso 1 1 calc R U . . .
H23B H 0.7396 0.4844 1.2206 0.055 Uiso 1 1 calc R U . . .
C24 C 0.6129(3) 0.4927(3) 1.1416(3) 0.0477(12) Uani 1 1 d . . . . .
H24A H 0.5801 0.5142 1.1808 0.057 Uiso 1 1 calc R U . . .
H24B H 0.6033 0.5185 1.0990 0.057 Uiso 1 1 calc R U . . .
C25 C 0.4549(3) 0.3759(3) 1.0744(3) 0.0437(11) Uani 1 1 d . . . . .
C26 C 0.3995(3) 0.2872(3) 1.0471(3) 0.0404(11) Uani 1 1 d . . . . .
C27 C 0.3009(3) 0.2564(3) 0.9885(3) 0.0469(12) Uani 1 1 d . . . . .
H27A H 0.2736 0.2920 0.9660 0.056 Uiso 1 1 calc R U . . .
C28 C 0.2436(3) 0.1752(3) 0.9633(3) 0.0488(12) Uani 1 1 d . . . . .
C29 C 0.2815(4) 0.1225(3) 0.9957(3) 0.0511(12) Uani 1 1 d . . . . .
H29A H 0.2419 0.0662 0.9778 0.061 Uiso 1 1 calc R U . . .
C30 C 0.3773(3) 0.1526(3) 1.0540(3) 0.0441(11) Uani 1 1 d . . . . .
C31 C 0.4374(3) 0.2341(3) 1.0795(3) 0.0452(11) Uani 1 1 d . . . . .
H31A H 0.5044 0.2536 1.1192 0.054 Uiso 1 1 calc R U . . .
C32 C 0.1390(5) 0.1430(4) 0.8993(4) 0.0748(16) Uani 1 1 d . . . . .
C33 C 0.4190(4) 0.0964(3) 1.0911(4) 0.0619(14) Uani 1 1 d . . . . .
O1' O 1.1024(3) 0.9455(2) 0.5902(2) 0.0650(9) Uani 1 1 d . . . . .
O2' O 0.7628(3) 0.82722(18) 0.64262(18) 0.0509(8) Uani 1 1 d . . . . .
O3' O 0.5723(3) 1.1074(3) 0.4458(3) 0.0832(13) Uani 1 1 d . . . . .
N1' N 0.7891(3) 1.0112(2) 0.6304(2) 0.0509(10) Uani 1 1 d . . . . .
N2' N 0.9574(3) 0.9300(2) 0.6305(2) 0.0446(9) Uani 1 1 d . . . . .
H2'A H 0.9019 0.8971 0.6369 0.054 Uiso 1 1 calc R U . . .
N3' N 0.6218(3) 0.8687(3) 0.6304(3) 0.0644(12) Uani 1 1 d . . . . .
H3'A H 0.5547 0.8574 0.6050 0.077 Uiso 1 1 calc R U . . .
N4' N 0.7019(3) 1.0542(2) 0.4396(2) 0.0513(10) Uani 1 1 d . . . . .
H4'A H 0.7494 1.0489 0.4154 0.062 Uiso 1 1 calc R U . . .
F1' F 0.8043(3) 0.6237(2) 0.6451(2) 0.1033(12) Uani 1 1 d . . . . .
F2' F 0.9178(3) 0.5647(2) 0.6444(2) 0.0919(10) Uani 1 1 d . . . . .
F3' F 0.9510(3) 0.6731(2) 0.73505(19) 0.0923(11) Uani 1 1 d . . . . .
F4' F 0.9771(10) 0.5903(8) 0.3829(6) 0.222(6) Uani 0.822(14) 1 d . . P . .
F5' F 1.1242(10) 0.6228(8) 0.4543(5) 0.189(5) Uani 0.822(14) 1 d . . P . .
F6' F 1.0894(14) 0.7003(6) 0.3946(7) 0.204(7) Uani 0.822(14) 1 d . . P . .
F6B F 0.988(2) 0.6653(17) 0.3634(14) 0.085(9) Uiso 0.178(14) 1 d . . P . .
F5B F 1.143(3) 0.697(2) 0.4379(19) 0.108(12) Uiso 0.178(14) 1 d . . P . .
F4B F 1.040(3) 0.592(2) 0.4184(19) 0.082(9) Uiso 0.178(14) 1 d . . P . .
F7' F 0.3816(7) 0.7207(11) 0.3129(7) 0.344(8) Uani 1 1 d . . . . .
F8' F 0.3051(6) 0.6945(11) 0.3904(5) 0.379(10) Uani 1 1 d . . . . .
F9' F 0.3134(7) 0.5881(11) 0.3090(8) 0.373(9) Uani 1 1 d . . . . .
F10' F 0.6359(6) 0.5318(5) 0.3411(4) 0.122(3) Uiso 0.774(15) 1 d D . P . .
F11' F 0.6215(15) 0.5148(7) 0.4526(7) 0.268(9) Uani 0.774(15) 1 d D . P . .
F12' F 0.7617(8) 0.6008(9) 0.4412(11) 0.376(13) Uani 0.774(15) 1 d D . P . .
F10B F 0.7521(19) 0.6190(16) 0.3911(16) 0.127(11) Uiso 0.226(15) 1 d D . P . .
F11B F 0.7326(13) 0.5533(11) 0.4645(10) 0.068(7) Uiso 0.226(15) 1 d D . P . .
F12B F 0.6167(14) 0.5107(11) 0.3612(11) 0.089(7) Uiso 0.226(15) 1 d D . P . .
F13' F 0.6584(3) 1.3720(2) 0.3957(2) 0.0972(11) Uani 1 1 d . . . . .
F14' F 0.6641(3) 1.3672(2) 0.2787(2) 0.0870(10) Uani 1 1 d . . . . .
F15' F 0.8079(3) 1.4049(2) 0.3710(3) 0.1110(13) Uani 1 1 d . . . . .
F16' F 0.7048(4) 1.0928(7) 0.1193(3) 0.159(4) Uani 0.888(11) 1 d . . P . .
F17' F 0.8170(6) 1.0658(4) 0.1979(3) 0.119(3) Uani 0.888(11) 1 d . . P . .
F18' F 0.8561(5) 1.1773(3) 0.1761(4) 0.105(2) Uani 0.888(11) 1 d . . P . .
F16B F 0.778(3) 1.1580(18) 0.1320(18) 0.056(10) Uiso 0.112(11) 1 d . . P . .
F18B F 0.871(2) 1.124(3) 0.2109(17) 0.071(12) Uiso 0.112(11) 1 d . . P . .
F17B F 0.726(3) 1.0527(19) 0.147(2) 0.064(11) Uiso 0.112(11) 1 d . . P . .
C1' C 0.8964(4) 1.0391(3) 0.6868(3) 0.0584(13) Uani 1 1 d . . . . .
H1'A H 0.8929 1.0160 0.7311 0.070 Uiso 1 1 calc R U . . .
H1'B H 0.9207 1.0987 0.7093 0.070 Uiso 1 1 calc R U . . .
C2' C 0.9764(4) 1.0168(3) 0.6516(3) 0.0527(12) Uani 1 1 d . . . . .
H2'B H 0.9747 1.0342 0.6035 0.063 Uiso 1 1 calc R U . . .
H2'C H 1.0479 1.0460 0.6903 0.063 Uiso 1 1 calc R U . . .
C3' C 1.0249(4) 0.9006(3) 0.6012(3) 0.0468(12) Uani 1 1 d . . . . .
C4' C 1.0039(3) 0.8122(3) 0.5821(3) 0.0458(12) Uani 1 1 d . . . . .
C5' C 0.9614(3) 0.7654(3) 0.6260(3) 0.0459(12) Uani 1 1 d . . . . .
H5'A H 0.9391 0.7891 0.6685 0.055 Uiso 1 1 calc R U . . .
C6' C 0.9513(3) 0.6843(3) 0.6081(3) 0.0487(12) Uani 1 1 d . . . . .
C7' C 0.9801(4) 0.6481(3) 0.5450(3) 0.0578(13) Uani 1 1 d . . . . .
H7'A H 0.9723 0.5923 0.5325 0.069 Uiso 1 1 calc R U . . .
C8' C 1.0205(4) 0.6942(4) 0.5005(3) 0.0628(14) Uani 1 1 d . . . . .
C9' C 1.0336(4) 0.7753(3) 0.5188(3) 0.0567(13) Uani 1 1 d . . . . .
H9'A H 1.0630 0.8063 0.4882 0.068 Uiso 1 1 calc R U . . .
C10' C 0.9059(4) 0.6368(3) 0.6575(3) 0.0623(14) Uani 1 1 d . . . . .
C11' C 1.0500(7) 0.6556(6) 0.4303(6) 0.105(2) Uani 1 1 d . . . . .
C12' C 0.7113(5) 1.0158(3) 0.6735(4) 0.0691(16) Uani 1 1 d . . . . .
H12C H 0.6494 1.0222 0.6391 0.083 Uiso 1 1 calc R U . . .
H12D H 0.7434 1.0639 0.7214 0.083 Uiso 1 1 calc R U . . .
C13' C 0.6744(5) 0.9398(4) 0.6985(4) 0.0762(18) Uani 1 1 d . . . . .
H13C H 0.7363 0.9333 0.7327 0.091 Uiso 1 1 calc R U . . .
H13D H 0.6254 0.9462 0.7298 0.091 Uiso 1 1 calc R U . . .
C14' C 0.6719(4) 0.8194(3) 0.6048(3) 0.0501(13) Uani 1 1 d . . . . .
C15' C 0.6129(4) 0.7510(3) 0.5301(3) 0.0535(13) Uani 1 1 d . . . . .
C16' C 0.5147(5) 0.7416(6) 0.4806(4) 0.111(3) Uani 1 1 d . . . . .
H16B H 0.4809 0.7801 0.4926 0.133 Uiso 1 1 calc R U . . .
C17' C 0.4668(5) 0.6743(8) 0.4128(4) 0.149(4) Uani 1 1 d . . . . .
C18' C 0.5136(5) 0.6191(6) 0.3914(4) 0.110(3) Uani 1 1 d . . . . .
H18B H 0.4791 0.5736 0.3450 0.132 Uiso 1 1 calc R U . . .
C19' C 0.6131(5) 0.6319(4) 0.4396(4) 0.0783(17) Uani 1 1 d . . . . .
C20' C 0.6603(4) 0.6958(3) 0.5076(3) 0.0652(15) Uani 1 1 d . . . . .
H20B H 0.7281 0.7023 0.5404 0.078 Uiso 1 1 calc R U . . .
C21' C 0.3409(17) 0.6691(13) 0.3569(7) 0.224(8) Uani 1 1 d . . . . .
C22' C 0.6686(9) 0.5766(6) 0.4188(5) 0.160(5) Uani 1 1 d D . . . .
C23' C 0.7841(4) 1.0573(3) 0.5736(3) 0.0523(12) Uani 1 1 d . . . . .
H23C H 0.8503 1.0683 0.5589 0.063 Uiso 1 1 calc R U . . .
H23D H 0.7786 1.1099 0.5991 0.063 Uiso 1 1 calc R U . . .
C24' C 0.6900(4) 1.0123(3) 0.4985(3) 0.0555(13) Uani 1 1 d . . . . .
H24C H 0.6874 0.9559 0.4776 0.067 Uiso 1 1 calc R U . . .
H24D H 0.6232 1.0107 0.5107 0.067 Uiso 1 1 calc R U . . .
C25' C 0.6461(4) 1.0999(3) 0.4199(3) 0.0555(13) Uani 1 1 d . . . . .
C26' C 0.6789(3) 1.1453(3) 0.3644(3) 0.0472(12) Uani 1 1 d . . . . .
C27' C 0.6763(4) 1.2226(3) 0.3773(3) 0.0534(13) Uani 1 1 d . . . . .
H27B H 0.6528 1.2453 0.4195 0.064 Uiso 1 1 calc R U . . .
C28' C 0.7079(4) 1.2677(3) 0.3288(3) 0.0496(12) Uani 1 1 d . . . . .
C29' C 0.7407(4) 1.2346(3) 0.2665(3) 0.0520(12) Uani 1 1 d . . . . .
H29B H 0.7611 1.2651 0.2327 0.062 Uiso 1 1 calc R U . . .
C30' C 0.7435(3) 1.1577(3) 0.2538(3) 0.0468(12) Uani 1 1 d . . . . .
C31' C 0.7138(3) 1.1133(3) 0.3030(3) 0.0461(12) Uani 1 1 d . . . . .
H31B H 0.7175 1.0604 0.2946 0.055 Uiso 1 1 calc R U . . .
C32' C 0.7104(5) 1.3530(4) 0.3448(4) 0.0686(15) Uani 1 1 d . . . . .
C33' C 0.7787(4) 1.1226(3) 0.1862(3) 0.0591(14) Uani 1 1 d . . . . .


_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 C3 1.232(5) . ?
O2 C14 1.242(5) . ?
O3 C25 1.250(5) . ?
N1 C1 1.457(5) . ?
N1 C23 1.465(5) . ?
N1 C12 1.472(5) . ?
N2 C3 1.326(6) . ?
N2 C2 1.460(6) . ?
N2 H2A 0.8800 . ?
N3 C14 1.323(6) . ?
N3 C13 1.438(6) . ?
N3 H3A 0.8800 . ?
N4 C25 1.329(5) . ?
N4 C24 1.455(6) . ?
N4 H4A 0.8800 . ?
F1 C10 1.307(6) . ?
F2 C10 1.287(6) . ?
F3 C10 1.339(6) . ?
F4 C11 1.340(6) . ?
F5 C11 1.333(6) . ?
F6 C11 1.329(6) . ?
F7 F9A 1.09(2) . ?
F7 F7A 1.20(2) . ?
F7 C21 1.292(9) . ?
F8 F7A 0.93(2) . ?
F8 F8A 1.33(3) . ?
F8 C21 1.348(9) . ?
F9 F8A 1.12(3) . ?
F9 C21 1.250(7) . ?
F9 F9A 1.44(3) . ?
F8A C21 1.38(3) . ?
F7A C21 1.13(2) . ?
F9A C21 1.30(2) . ?
F10 C22 1.312(6) . ?
F11 C22 1.326(7) . ?
F12 C22 1.318(7) . ?
F13 F14A 1.05(3) . ?
F13 C32 1.274(7) . ?
F13 F13A 1.30(3) . ?
F14 F15A 1.12(3) . ?
F14 F14A 1.27(4) . ?
F14 C32 1.355(8) . ?
F15 F15A 1.03(3) . ?
F15 C32 1.295(8) . ?
F15 F13A 1.36(3) . ?
F13A C32 1.38(3) . ?
F15A C32 1.12(2) . ?
F14A C32 1.24(3) . ?
F16 F16A 1.00(3) . ?
F16 C33 1.303(7) . ?
F16 F17A 1.33(3) . ?
F17 F18A 0.98(2) . ?
F17 F16A 1.27(3) . ?
F17 C33 1.312(7) . ?
F18 F17A 1.11(4) . ?
F18 C33 1.291(7) . ?
F18 F18A 1.36(3) . ?
F17A C33 1.24(3) . ?
F16A C33 1.18(3) . ?
F18A C33 1.25(2) . ?
C1 C2 1.518(6) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 H2B 0.9900 . ?
C2 H2C 0.9900 . ?
C3 C4 1.490(6) . ?
C4 C5 1.383(6) . ?
C4 C9 1.392(6) . ?
C5 C6 1.391(6) . ?
C5 H5A 0.9500 . ?
C6 C7 1.379(6) . ?
C6 C10 1.496(7) . ?
C7 C8 1.384(6) . ?
C7 H7A 0.9500 . ?
C8 C9 1.376(6) . ?
C8 C11 1.490(7) . ?
C9 H9A 0.9500 . ?
C12 C13 1.518(6) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 C15 1.498(7) . ?
C15 C16 1.386(6) . ?
C15 C20 1.405(6) . ?
C16 C17 1.382(7) . ?
C16 H16A 0.9500 . ?
C17 C18 1.392(7) . ?
C17 C21 1.494(8) . ?
C18 C19 1.385(7) . ?
C18 H18A 0.9500 . ?
C19 C20 1.374(7) . ?
C19 C22 1.502(8) . ?
C20 H20A 0.9500 . ?
C23 C24 1.514(6) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 C26 1.482(6) . ?
C26 C31 1.389(6) . ?
C26 C27 1.399(6) . ?
C27 C28 1.372(6) . ?
C27 H27A 0.9500 . ?
C28 C29 1.383(6) . ?
C28 C32 1.500(7) . ?
C29 C30 1.371(6) . ?
C29 H29A 0.9500 . ?
C30 C31 1.384(6) . ?
C30 C33 1.505(7) . ?
C31 H31A 0.9500 . ?
O1' C3' 1.238(5) . ?
O2' C14' 1.240(5) . ?
O3' C25' 1.240(6) . ?
N1' C23' 1.464(6) . ?
N1' C1' 1.473(6) . ?
N1' C12' 1.473(6) . ?
N2' C3' 1.340(6) . ?
N2' C2' 1.460(6) . ?
N2' H2'A 0.8800 . ?
N3' C14' 1.335(6) . ?
N3' C13' 1.439(7) . ?
N3' H3'A 0.8800 . ?
N4' C25' 1.326(6) . ?
N4' C24' 1.455(6) . ?
N4' H4'A 0.8800 . ?
F1' C10' 1.314(6) . ?
F2' C10' 1.331(6) . ?
F3' C10' 1.327(6) . ?
F4' F4B 0.95(3) . ?
F4' C11' 1.283(11) . ?
F4' F6B 1.45(2) . ?
F5' F4B 1.11(3) . ?
F5' C11' 1.357(12) . ?
F5' F5B 1.41(4) . ?
F6' F5B 0.98(3) . ?
F6' C11' 1.231(10) . ?
F6' F6B 1.29(2) . ?
F6B C11' 1.39(3) . ?
F5B C11' 1.26(4) . ?
F4B C11' 1.08(3) . ?
F7' C21' 1.44(2) . ?
F8' C21' 0.978(15) . ?
F9' C21' 1.42(2) . ?
F10' F12B 0.63(2) . ?
F10' C22' 1.357(9) . ?
F11' F11B 1.44(2) . ?
F11' C22' 1.461(13) . ?
F11' F12B 1.63(2) . ?
F12' F10B 1.03(3) . ?
F12' F11B 1.06(3) . ?
F12' C22' 1.177(13) . ?
F10B C22' 1.453(17) . ?
F11B C22' 1.296(16) . ?
F12B C22' 1.287(15) . ?
F13' C32' 1.333(6) . ?
F14' C32' 1.339(6) . ?
F15' C32' 1.318(6) . ?
F16' F17B 1.03(3) . ?
F16' F16B 1.26(3) . ?
F16' C33' 1.284(7) . ?
F17' F18B 1.05(4) . ?
F17' F17B 1.31(4) . ?
F17' C33' 1.312(7) . ?
F18' F16B 1.10(4) . ?
F18' F18B 1.30(4) . ?
F18' C33' 1.319(7) . ?
F16B C33' 1.29(3) . ?
F18B C33' 1.25(3) . ?
F17B C33' 1.22(3) . ?
C1' C2' 1.495(7) . ?
C1' H1'A 0.9900 . ?
C1' H1'B 0.9900 . ?
C2' H2'B 0.9900 . ?
C2' H2'C 0.9900 . ?
C3' C4' 1.484(7) . ?
C4' C5' 1.390(6) . ?
C4' C9' 1.396(7) . ?
C5' C6' 1.386(6) . ?
C5' H5'A 0.9500 . ?
C6' C7' 1.380(7) . ?
C6' C10' 1.495(7) . ?
C7' C8' 1.381(7) . ?
C7' H7'A 0.9500 . ?
C8' C9' 1.377(7) . ?
C8' C11' 1.503(9) . ?
C9' H9'A 0.9500 . ?
C12' C13' 1.530(7) . ?
C12' H12C 0.9900 . ?
C12' H12D 0.9900 . ?
C13' H13C 0.9900 . ?
C13' H13D 0.9900 . ?
C14' C15' 1.490(7) . ?
C15' C20' 1.370(7) . ?
C15' C16' 1.390(8) . ?
C16' C17' 1.395(12) . ?
C16' H16B 0.9500 . ?
C17' C18' 1.360(12) . ?
C17' C21' 1.77(2) . ?
C18' C19' 1.378(9) . ?
C18' H18B 0.9500 . ?
C19' C20' 1.364(8) . ?
C19' C22' 1.451(12) . ?
C20' H20B 0.9500 . ?
C23' C24' 1.526(7) . ?
C23' H23C 0.9900 . ?
C23' H23D 0.9900 . ?
C24' H24C 0.9900 . ?
C24' H24D 0.9900 . ?
C25' C26' 1.504(7) . ?
C26' C27' 1.375(7) . ?
C26' C31' 1.382(6) . ?
C27' C28' 1.387(6) . ?
C27' H27B 0.9500 . ?
C28' C29' 1.382(7) . ?
C28' C32' 1.490(7) . ?
C29' C30' 1.368(7) . ?
C29' H29B 0.9500 . ?
C30' C31' 1.384(6) . ?
C30' C33' 1.492(7) . ?
C31' H31B 0.9500 . ?

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
C1 N1 C23 111.3(3) . . ?
C1 N1 C12 111.6(3) . . ?
C23 N1 C12 110.4(3) . . ?
C3 N2 C2 124.5(4) . . ?
C3 N2 H2A 117.8 . . ?
C2 N2 H2A 117.8 . . ?
C14 N3 C13 123.0(4) . . ?
C14 N3 H3A 118.5 . . ?
C13 N3 H3A 118.5 . . ?
C25 N4 C24 119.9(4) . . ?
C25 N4 H4A 120.0 . . ?
C24 N4 H4A 120.0 . . ?
F9A F7 F7A 114.8(18) . . ?
F9A F7 C21 65.3(13) . . ?
F7A F7 C21 53.9(11) . . ?
F7A F8 F8A 113(2) . . ?
F7A F8 C21 56.0(15) . . ?
F8A F8 C21 62.2(12) . . ?
F8A F9 C21 71.1(15) . . ?
F8A F9 F9A 123.7(18) . . ?
C21 F9 F9A 57.1(10) . . ?
F9 F8A F8 113(2) . . ?
F9 F8A C21 58.9(12) . . ?
F8 F8A C21 59.7(12) . . ?
F8 F7A C21 80.9(19) . . ?
F8 F7A F7 143(3) . . ?
C21 F7A F7 67.3(14) . . ?
F7 F9A C21 64.9(13) . . ?
F7 F9A F9 111.8(18) . . ?
C21 F9A F9 54.1(10) . . ?
F14A F13 C32 64.0(17) . . ?
F14A F13 F13A 126(2) . . ?
C32 F13 F13A 64.7(13) . . ?
F15A F14 F14A 102.2(17) . . ?
F15A F14 C32 52.6(12) . . ?
F14A F14 C32 56.5(13) . . ?
F15A F15 C32 55.9(14) . . ?
F15A F15 F13A 114.6(19) . . ?
C32 F15 F13A 62.3(12) . . ?
F13 F13A F15 104.5(17) . . ?
F13 F13A C32 56.8(11) . . ?
F15 F13A C32 56.4(11) . . ?
F15 F15A C32 73.9(16) . . ?
F15 F15A F14 144(3) . . ?
C32 F15A F14 74.5(19) . . ?
F13 F14A C32 67.0(16) . . ?
F13 F14A F14 127(3) . . ?
C32 F14A F14 65.3(17) . . ?
F16A F16 C33 60.2(17) . . ?
F16A F16 F17A 113(2) . . ?
C33 F16 F17A 56.1(13) . . ?
F18A F17 F16A 114(2) . . ?
F18A F17 C33 64.0(16) . . ?
F16A F17 C33 54.6(12) . . ?
F17A F18 C33 61.7(15) . . ?
F17A F18 F18A 116.4(19) . . ?
C33 F18 F18A 56.1(10) . . ?
F18 F17A C33 66.4(17) . . ?
F18 F17A F16 116(2) . . ?
C33 F17A F16 60.7(14) . . ?
F16 F16A C33 72.6(17) . . ?
F16 F16A F17 133(3) . . ?
C33 F16A F17 64.5(17) . . ?
F17 F18A C33 71.2(15) . . ?
F17 F18A F18 123(2) . . ?
C33 F18A F18 59.3(13) . . ?
N1 C1 C2 112.0(4) . . ?
N1 C1 H1A 109.2 . . ?
C2 C1 H1A 109.2 . . ?
N1 C1 H1B 109.2 . . ?
C2 C1 H1B 109.2 . . ?
H1A C1 H1B 107.9 . . ?
N2 C2 C1 109.1(4) . . ?
N2 C2 H2B 109.9 . . ?
C1 C2 H2B 109.9 . . ?
N2 C2 H2C 109.9 . . ?
C1 C2 H2C 109.9 . . ?
H2B C2 H2C 108.3 . . ?
O1 C3 N2 122.8(4) . . ?
O1 C3 C4 121.4(4) . . ?
N2 C3 C4 115.7(4) . . ?
C5 C4 C9 118.7(4) . . ?
C5 C4 C3 121.3(4) . . ?
C9 C4 C3 120.0(4) . . ?
C4 C5 C6 120.6(4) . . ?
C4 C5 H5A 119.7 . . ?
C6 C5 H5A 119.7 . . ?
C7 C6 C5 120.2(4) . . ?
C7 C6 C10 120.2(4) . . ?
C5 C6 C10 119.6(4) . . ?
C6 C7 C8 119.3(4) . . ?
C6 C7 H7A 120.4 . . ?
C8 C7 H7A 120.4 . . ?
C9 C8 C7 120.6(4) . . ?
C9 C8 C11 122.1(4) . . ?
C7 C8 C11 117.3(4) . . ?
C8 C9 C4 120.6(4) . . ?
C8 C9 H9A 119.7 . . ?
C4 C9 H9A 119.7 . . ?
F2 C10 F1 108.4(5) . . ?
F2 C10 F3 104.5(4) . . ?
F1 C10 F3 105.5(4) . . ?
F2 C10 C6 113.5(4) . . ?
F1 C10 C6 112.6(4) . . ?
F3 C10 C6 111.7(5) . . ?
F6 C11 F5 106.5(4) . . ?
F6 C11 F4 106.1(4) . . ?
F5 C11 F4 106.1(4) . . ?
F6 C11 C8 112.8(4) . . ?
F5 C11 C8 113.6(4) . . ?
F4 C11 C8 111.2(4) . . ?
N1 C12 C13 111.6(3) . . ?
N1 C12 H12A 109.3 . . ?
C13 C12 H12A 109.3 . . ?
N1 C12 H12B 109.3 . . ?
C13 C12 H12B 109.3 . . ?
H12A C12 H12B 108.0 . . ?
N3 C13 C12 110.3(4) . . ?
N3 C13 H13A 109.6 . . ?
C12 C13 H13A 109.6 . . ?
N3 C13 H13B 109.6 . . ?
C12 C13 H13B 109.6 . . ?
H13A C13 H13B 108.1 . . ?
O2 C14 N3 123.4(4) . . ?
O2 C14 C15 119.2(4) . . ?
N3 C14 C15 117.4(4) . . ?
C16 C15 C20 118.7(5) . . ?
C16 C15 C14 119.3(4) . . ?
C20 C15 C14 121.9(4) . . ?
C17 C16 C15 120.1(5) . . ?
C17 C16 H16A 120.0 . . ?
C15 C16 H16A 120.0 . . ?
C16 C17 C18 120.9(5) . . ?
C16 C17 C21 119.6(5) . . ?
C18 C17 C21 119.5(5) . . ?
C19 C18 C17 119.2(5) . . ?
C19 C18 H18A 120.4 . . ?
C17 C18 H18A 120.4 . . ?
C20 C19 C18 120.0(5) . . ?
C20 C19 C22 118.6(5) . . ?
C18 C19 C22 121.4(5) . . ?
C19 C20 C15 121.1(4) . . ?
C19 C20 H20A 119.5 . . ?
C15 C20 H20A 119.5 . . ?
F7A C21 F9 128.2(13) . . ?
F7A C21 F7 58.7(12) . . ?
F9 C21 F7 111.6(8) . . ?
F7A C21 F9A 104.8(16) . . ?
F9 C21 F9A 68.8(12) . . ?
F7 C21 F9A 49.8(10) . . ?
F7A C21 F8 43.1(12) . . ?
F9 C21 F8 103.6(7) . . ?
F7 C21 F8 99.9(8) . . ?
F9A C21 F8 134.3(11) . . ?
F7A C21 F8A 97.9(17) . . ?
F9 C21 F8A 50.0(13) . . ?
F7 C21 F8A 134.7(11) . . ?
F9A C21 F8A 115.2(17) . . ?
F8 C21 F8A 58.1(13) . . ?
F7A C21 C17 114.2(13) . . ?
F9 C21 C17 115.1(5) . . ?
F7 C21 C17 114.2(6) . . ?
F9A C21 C17 113.0(11) . . ?
F8 C21 C17 110.8(6) . . ?
F8A C21 C17 110.7(11) . . ?
F10 C22 F12 106.1(5) . . ?
F10 C22 F11 106.9(5) . . ?
F12 C22 F11 105.6(5) . . ?
F10 C22 C19 114.2(5) . . ?
F12 C22 C19 112.0(5) . . ?
F11 C22 C19 111.4(5) . . ?
N1 C23 C24 113.4(4) . . ?
N1 C23 H23A 108.9 . . ?
C24 C23 H23A 108.9 . . ?
N1 C23 H23B 108.9 . . ?
C24 C23 H23B 108.9 . . ?
H23A C23 H23B 107.7 . . ?
N4 C24 C23 112.4(4) . . ?
N4 C24 H24A 109.1 . . ?
C23 C24 H24A 109.1 . . ?
N4 C24 H24B 109.1 . . ?
C23 C24 H24B 109.1 . . ?
H24A C24 H24B 107.9 . . ?
O3 C25 N4 120.5(4) . . ?
O3 C25 C26 119.9(4) . . ?
N4 C25 C26 119.6(4) . . ?
C31 C26 C27 118.7(4) . . ?
C31 C26 C25 123.5(4) . . ?
C27 C26 C25 117.6(4) . . ?
C28 C27 C26 120.4(4) . . ?
C28 C27 H27A 119.8 . . ?
C26 C27 H27A 119.8 . . ?
C27 C28 C29 120.7(4) . . ?
C27 C28 C32 119.8(4) . . ?
C29 C28 C32 119.5(5) . . ?
C30 C29 C28 119.0(4) . . ?
C30 C29 H29A 120.5 . . ?
C28 C29 H29A 120.5 . . ?
C29 C30 C31 121.4(4) . . ?
C29 C30 C33 119.7(4) . . ?
C31 C30 C33 118.9(4) . . ?
C30 C31 C26 119.7(4) . . ?
C30 C31 H31A 120.1 . . ?
C26 C31 H31A 120.1 . . ?
F15A C32 F14A 104(2) . . ?
F15A C32 F13 128.5(12) . . ?
F14A C32 F13 49.0(15) . . ?
F15A C32 F15 50.1(14) . . ?
F14A C32 F15 131.6(14) . . ?
F13 C32 F15 110.1(7) . . ?
F15A C32 F14 52.9(15) . . ?
F14A C32 F14 58.2(17) . . ?
F13 C32 F14 104.2(6) . . ?
F15 C32 F14 101.4(7) . . ?
F15A C32 F13A 108.3(19) . . ?
F14A C32 F13A 106(2) . . ?
F13 C32 F13A 58.5(13) . . ?
F15 C32 F13A 61.3(13) . . ?
F14 C32 F13A 141.8(12) . . ?
F15A C32 C28 116.7(12) . . ?
F14A C32 C28 114.7(14) . . ?
F13 C32 C28 114.7(5) . . ?
F15 C32 C28 113.7(5) . . ?
F14 C32 C28 111.6(5) . . ?
F13A C32 C28 106.7(11) . . ?
F16A C33 F17A 108(2) . . ?
F16A C33 F18A 102.2(18) . . ?
F17A C33 F18A 115(2) . . ?
F16A C33 F18 130.0(12) . . ?
F17A C33 F18 51.9(17) . . ?
F18A C33 F18 64.7(13) . . ?
F16A C33 F16 47.2(15) . . ?
F17A C33 F16 63.2(17) . . ?
F18A C33 F16 134.6(12) . . ?
F18 C33 F16 106.4(6) . . ?
F16A C33 F17 60.9(16) . . ?
F17A C33 F17 141.7(14) . . ?
F18A C33 F17 44.8(11) . . ?
F18 C33 F17 104.8(6) . . ?
F16 C33 F17 105.7(7) . . ?
F16A C33 C30 114.8(12) . . ?
F17A C33 C30 106.4(13) . . ?
F18A C33 C30 110.5(12) . . ?
F18 C33 C30 114.9(5) . . ?
F16 C33 C30 113.1(5) . . ?
F17 C33 C30 111.4(5) . . ?
C23' N1' C1' 111.3(4) . . ?
C23' N1' C12' 111.2(4) . . ?
C1' N1' C12' 110.3(4) . . ?
C3' N2' C2' 119.6(4) . . ?
C3' N2' H2'A 120.2 . . ?
C2' N2' H2'A 120.2 . . ?
C14' N3' C13' 121.9(5) . . ?
C14' N3' H3'A 119.0 . . ?
C13' N3' H3'A 119.0 . . ?
C25' N4' C24' 124.4(4) . . ?
C25' N4' H4'A 117.8 . . ?
C24' N4' H4'A 117.8 . . ?
F4B F4' C11' 55(2) . . ?
F4B F4' F6B 112(2) . . ?
C11' F4' F6B 61.0(11) . . ?
F4B F5' C11' 50.7(17) . . ?
F4B F5' F5B 100(2) . . ?
C11' F5' F5B 54.1(14) . . ?
F5B F6' C11' 68(2) . . ?
F5B F6' F6B 135(3) . . ?
C11' F6' F6B 66.9(14) . . ?
F6' F6B C11' 54.4(10) . . ?
F6' F6B F4' 98.9(16) . . ?
C11' F6B F4' 53.6(10) . . ?
F6' F5B C11' 66(2) . . ?
F6' F5B F5' 117(3) . . ?
C11' F5B F5' 61.0(19) . . ?
F4' F4B C11' 78(2) . . ?
F4' F4B F5' 152(4) . . ?
C11' F4B F5' 77(3) . . ?
F12B F10' C22' 70.1(16) . . ?
F11B F11' C22' 53.0(8) . . ?
F11B F11' F12B 81.0(12) . . ?
C22' F11' F12B 48.9(8) . . ?
F10B F12' F11B 144(2) . . ?
F10B F12' C22' 82.2(13) . . ?
F11B F12' C22' 70.5(15) . . ?
F12' F10B C22' 53.4(12) . . ?
F12' F11B C22' 58.9(9) . . ?
F12' F11B F11' 123.0(15) . . ?
C22' F11B F11' 64.2(10) . . ?
F10' F12B C22' 82.4(19) . . ?
F10' F12B F11' 141(2) . . ?
C22' F12B F11' 58.8(9) . . ?
F17B F16' F16B 116(2) . . ?
F17B F16' C33' 62(2) . . ?
F16B F16' C33' 60.8(13) . . ?
F18B F17' F17B 113(2) . . ?
F18B F17' C33' 62.7(18) . . ?
F17B F17' C33' 55.5(14) . . ?
F16B F18' F18B 115(2) . . ?
F16B F18' C33' 63.6(15) . . ?
F18B F18' C33' 56.9(15) . . ?
F18' F16B F16' 124(2) . . ?
F18' F16B C33' 66.7(16) . . ?
F16' F16B C33' 60.6(13) . . ?
F17' F18B C33' 69.1(19) . . ?
F17' F18B F18' 125(3) . . ?
C33' F18B F18' 62.2(17) . . ?
F16' F17B C33' 68.9(19) . . ?
F16' F17B F17' 127(3) . . ?
C33' F17B F17' 62.3(19) . . ?
N1' C1' C2' 114.6(4) . . ?
N1' C1' H1'A 108.6 . . ?
C2' C1' H1'A 108.6 . . ?
N1' C1' H1'B 108.6 . . ?
C2' C1' H1'B 108.6 . . ?
H1'A C1' H1'B 107.6 . . ?
N2' C2' C1' 112.3(4) . . ?
N2' C2' H2'B 109.1 . . ?
C1' C2' H2'B 109.1 . . ?
N2' C2' H2'C 109.1 . . ?
C1' C2' H2'C 109.1 . . ?
H2'B C2' H2'C 107.9 . . ?
O1' C3' N2' 121.4(4) . . ?
O1' C3' C4' 120.6(4) . . ?
N2' C3' C4' 117.9(4) . . ?
C5' C4' C9' 118.5(5) . . ?
C5' C4' C3' 123.7(4) . . ?
C9' C4' C3' 117.7(4) . . ?
C6' C5' C4' 120.4(4) . . ?
C6' C5' H5'A 119.8 . . ?
C4' C5' H5'A 119.8 . . ?
C7' C6' C5' 120.6(5) . . ?
C7' C6' C10' 121.0(5) . . ?
C5' C6' C10' 118.3(4) . . ?
C6' C7' C8' 119.0(5) . . ?
C6' C7' H7'A 120.5 . . ?
C8' C7' H7'A 120.5 . . ?
C9' C8' C7' 121.0(5) . . ?
C9' C8' C11' 119.0(6) . . ?
C7' C8' C11' 120.0(6) . . ?
C8' C9' C4' 120.4(5) . . ?
C8' C9' H9'A 119.8 . . ?
C4' C9' H9'A 119.8 . . ?
F1' C10' F3' 105.6(5) . . ?
F1' C10' F2' 106.7(5) . . ?
F3' C10' F2' 105.2(4) . . ?
F1' C10' C6' 113.0(4) . . ?
F3' C10' C6' 113.1(5) . . ?
F2' C10' C6' 112.6(5) . . ?
F4B C11' F6' 125.8(17) . . ?
F4B C11' F5B 111(2) . . ?
F6' C11' F5B 46.2(14) . . ?
F4B C11' F4' 46.2(15) . . ?
F6' C11' F4' 112.3(12) . . ?
F5B C11' F4' 138.7(17) . . ?
F4B C11' F5' 52.5(16) . . ?
F6' C11' F5' 104.2(9) . . ?
F5B C11' F5' 64.9(16) . . ?
F4' C11' F5' 97.9(12) . . ?
F4B C11' F6B 108(2) . . ?
F6' C11' F6B 58.7(13) . . ?
F5B C11' F6B 105(2) . . ?
F4' C11' F6B 65.5(12) . . ?
F5' C11' F6B 143.1(12) . . ?
F4B C11' C8' 116.9(18) . . ?
F6' C11' C8' 117.1(8) . . ?
F5B C11' C8' 107.9(16) . . ?
F4' C11' C8' 113.3(7) . . ?
F5' C11' C8' 109.7(8) . . ?
F6B C11' C8' 107.2(12) . . ?
N1' C12' C13' 111.5(4) . . ?
N1' C12' H12C 109.3 . . ?
C13' C12' H12C 109.3 . . ?
N1' C12' H12D 109.3 . . ?
C13' C12' H12D 109.3 . . ?
H12C C12' H12D 108.0 . . ?
N3' C13' C12' 111.4(5) . . ?
N3' C13' H13C 109.4 . . ?
C12' C13' H13C 109.4 . . ?
N3' C13' H13D 109.4 . . ?
C12' C13' H13D 109.4 . . ?
H13C C13' H13D 108.0 . . ?
O2' C14' N3' 122.0(5) . . ?
O2' C14' C15' 120.2(4) . . ?
N3' C14' C15' 117.8(5) . . ?
C20' C15' C16' 118.2(6) . . ?
C20' C15' C14' 117.9(4) . . ?
C16' C15' C14' 123.8(6) . . ?
C15' C16' C17' 118.4(7) . . ?
C15' C16' H16B 120.8 . . ?
C17' C16' H16B 120.8 . . ?
C18' C17' C16' 123.1(6) . . ?
C18' C17' C21' 123.6(9) . . ?
C16' C17' C21' 113.3(9) . . ?
C17' C18' C19' 117.3(7) . . ?
C17' C18' H18B 121.4 . . ?
C19' C18' H18B 121.4 . . ?
C20' C19' C18' 120.8(7) . . ?
C20' C19' C22' 119.2(6) . . ?
C18' C19' C22' 120.0(7) . . ?
C19' C20' C15' 122.1(5) . . ?
C19' C20' H20B 118.9 . . ?
C15' C20' H20B 118.9 . . ?
F8' C21' F9' 131(3) . . ?
F8' C21' F7' 110(2) . . ?
F9' C21' F7' 107.0(11) . . ?
F8' C21' C17' 112.0(13) . . ?
F9' C21' C17' 94.4(11) . . ?
F7' C21' C17' 94.8(13) . . ?
F12' C22' F12B 121.0(14) . . ?
F12' C22' F11B 50.6(14) . . ?
F12B C22' F11B 101.3(14) . . ?
F12' C22' F10' 108.4(13) . . ?
F12B C22' F10' 27.5(10) . . ?
F11B C22' F10' 113.5(12) . . ?
F12' C22' C19' 118.9(8) . . ?
F12B C22' C19' 117.8(12) . . ?
F11B C22' C19' 129.5(10) . . ?
F10' C22' C19' 115.9(8) . . ?
F12' C22' F10B 44.4(15) . . ?
F12B C22' F10B 103.9(17) . . ?
F11B C22' F10B 92.4(16) . . ?
F10' C22' F10B 78.8(13) . . ?
C19' C22' F10B 106.6(13) . . ?
F12' C22' F11' 113.2(16) . . ?
F12B C22' F11' 72.3(12) . . ?
F11B C22' F11' 62.7(11) . . ?
F10' C22' F11' 99.7(8) . . ?
C19' C22' F11' 98.7(9) . . ?
F10B C22' F11' 152.6(15) . . ?
N1' C23' C24' 112.2(4) . . ?
N1' C23' H23C 109.2 . . ?
C24' C23' H23C 109.2 . . ?
N1' C23' H23D 109.2 . . ?
C24' C23' H23D 109.2 . . ?
H23C C23' H23D 107.9 . . ?
N4' C24' C23' 108.6(4) . . ?
N4' C24' H24C 110.0 . . ?
C23' C24' H24C 110.0 . . ?
N4' C24' H24D 110.0 . . ?
C23' C24' H24D 110.0 . . ?
H24C C24' H24D 108.4 . . ?
O3' C25' N4' 123.6(4) . . ?
O3' C25' C26' 120.5(4) . . ?
N4' C25' C26' 115.9(4) . . ?
C27' C26' C31' 119.2(4) . . ?
C27' C26' C25' 118.0(4) . . ?
C31' C26' C25' 122.8(4) . . ?
C26' C27' C28' 120.2(5) . . ?
C26' C27' H27B 119.9 . . ?
C28' C27' H27B 119.9 . . ?
C29' C28' C27' 120.2(4) . . ?
C29' C28' C32' 119.3(4) . . ?
C27' C28' C32' 120.5(5) . . ?
C30' C29' C28' 119.7(4) . . ?
C30' C29' H29B 120.2 . . ?
C28' C29' H29B 120.2 . . ?
C29' C30' C31' 120.1(5) . . ?
C29' C30' C33' 119.2(4) . . ?
C31' C30' C33' 120.8(5) . . ?
C26' C31' C30' 120.6(4) . . ?
C26' C31' H31B 119.7 . . ?
C30' C31' H31B 119.7 . . ?
F15' C32' F13' 109.3(5) . . ?
F15' C32' F14' 105.2(4) . . ?
F13' C32' F14' 105.3(4) . . ?
F15' C32' C28' 111.8(4) . . ?
F13' C32' C28' 112.9(4) . . ?
F14' C32' C28' 111.8(5) . . ?
F17B C33' F18B 106(2) . . ?
F17B C33' F16' 48.6(17) . . ?
F18B C33' F16' 136.0(14) . . ?
F17B C33' F16B 101(2) . . ?
F18B C33' F16B 106(2) . . ?
F16' C33' F16B 58.6(15) . . ?
F17B C33' F17' 62.2(19) . . ?
F18B C33' F17' 48.2(18) . . ?
F16' C33' F17' 107.8(6) . . ?
F16B C33' F17' 130.8(13) . . ?
F17B C33' F18' 132.1(15) . . ?
F18B C33' F18' 60.9(19) . . ?
F16' C33' F18' 106.1(6) . . ?
F16B C33' F18' 49.7(17) . . ?
F17' C33' F18' 105.0(5) . . ?
F17B C33' C30' 115.6(15) . . ?
F18B C33' C30' 110.4(14) . . ?
F16' C33' C30' 113.3(5) . . ?
F16B C33' C30' 116.3(12) . . ?
F17' C33' C30' 112.3(4) . . ?
F18' C33' C30' 111.8(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
C21 F9 F8A F8 -26.3(14) . . . . ?
F9A F9 F8A F8 -3(3) . . . . ?
F9A F9 F8A C21 23.3(17) . . . . ?
F7A F8 F8A F9 3(3) . . . . ?
C21 F8 F8A F9 26.0(14) . . . . ?
F7A F8 F8A C21 -23.2(19) . . . . ?
F8A F8 F7A C21 25(2) . . . . ?
F8A F8 F7A F7 -6(5) . . . . ?
C21 F8 F7A F7 -31(3) . . . . ?
F9A F7 F7A F8 8(5) . . . . ?
C21 F7 F7A F8 33(4) . . . . ?
F9A F7 F7A C21 -25(2) . . . . ?
F7A F7 F9A C21 22.2(18) . . . . ?
F7A F7 F9A F9 -5(3) . . . . ?
C21 F7 F9A F9 -27.7(11) . . . . ?
F8A F9 F9A F7 5(3) . . . . ?
C21 F9 F9A F7 31.3(14) . . . . ?
F8A F9 F9A C21 -26.5(19) . . . . ?
F14A F13 F13A F15 12(3) . . . . ?
C32 F13 F13A F15 31.5(11) . . . . ?
F14A F13 F13A C32 -19(2) . . . . ?
F15A F15 F13A F13 -11(2) . . . . ?
C32 F15 F13A F13 -31.7(11) . . . . ?
F15A F15 F13A C32 20.5(18) . . . . ?
F13A F15 F15A C32 -22.0(19) . . . . ?
C32 F15 F15A F14 29(3) . . . . ?
F13A F15 F15A F14 7(5) . . . . ?
F14A F14 F15A F15 0(4) . . . . ?
C32 F14 F15A F15 -29(3) . . . . ?
F14A F14 F15A C32 28.8(17) . . . . ?
F13A F13 F14A C32 19(2) . . . . ?
C32 F13 F14A F14 -27(2) . . . . ?
F13A F13 F14A F14 -7(4) . . . . ?
F15A F14 F14A F13 0(3) . . . . ?
C32 F14 F14A F13 27(2) . . . . ?
F15A F14 F14A C32 -27.3(16) . . . . ?
F18A F18 F17A C33 -12.8(19) . . . . ?
C33 F18 F17A F16 35.8(16) . . . . ?
F18A F18 F17A F16 23(3) . . . . ?
F16A F16 F17A F18 -19(3) . . . . ?
C33 F16 F17A F18 -38.0(17) . . . . ?
F16A F16 F17A C33 19(2) . . . . ?
F17A F16 F16A C33 -18.6(19) . . . . ?
C33 F16 F16A F17 26(2) . . . . ?
F17A F16 F16A F17 7(4) . . . . ?
F18A F17 F16A F16 -2(4) . . . . ?
C33 F17 F16A F16 -27(3) . . . . ?
F18A F17 F16A C33 25(2) . . . . ?
F16A F17 F18A C33 -22.5(19) . . . . ?
F16A F17 F18A F18 7(3) . . . . ?
C33 F17 F18A F18 29.6(17) . . . . ?
F17A F18 F18A F17 -19(3) . . . . ?
C33 F18 F18A F17 -33.0(19) . . . . ?
F17A F18 F18A C33 14(2) . . . . ?
C23 N1 C1 C2 -158.3(3) . . . . ?
C12 N1 C1 C2 77.8(4) . . . . ?
C3 N2 C2 C1 112.4(5) . . . . ?
N1 C1 C2 N2 164.9(3) . . . . ?
C2 N2 C3 O1 4.3(7) . . . . ?
C2 N2 C3 C4 -173.7(4) . . . . ?
O1 C3 C4 C5 144.9(4) . . . . ?
N2 C3 C4 C5 -37.1(6) . . . . ?
O1 C3 C4 C9 -37.3(6) . . . . ?
N2 C3 C4 C9 140.7(4) . . . . ?
C9 C4 C5 C6 -0.6(6) . . . . ?
C3 C4 C5 C6 177.3(4) . . . . ?
C4 C5 C6 C7 -0.6(6) . . . . ?
C4 C5 C6 C10 -179.1(4) . . . . ?
C5 C6 C7 C8 1.1(6) . . . . ?
C10 C6 C7 C8 179.6(4) . . . . ?
C6 C7 C8 C9 -0.4(6) . . . . ?
C6 C7 C8 C11 -178.7(4) . . . . ?
C7 C8 C9 C4 -0.8(6) . . . . ?
C11 C8 C9 C4 177.4(4) . . . . ?
C5 C4 C9 C8 1.3(6) . . . . ?
C3 C4 C9 C8 -176.6(4) . . . . ?
C7 C6 C10 F2 93.6(6) . . . . ?
C5 C6 C10 F2 -88.0(6) . . . . ?
C7 C6 C10 F1 -142.8(5) . . . . ?
C5 C6 C10 F1 35.7(7) . . . . ?
C7 C6 C10 F3 -24.3(7) . . . . ?
C5 C6 C10 F3 154.2(4) . . . . ?
C9 C8 C11 F6 127.2(5) . . . . ?
C7 C8 C11 F6 -54.5(6) . . . . ?
C9 C8 C11 F5 5.9(6) . . . . ?
C7 C8 C11 F5 -175.8(4) . . . . ?
C9 C8 C11 F4 -113.7(5) . . . . ?
C7 C8 C11 F4 64.6(6) . . . . ?
C1 N1 C12 C13 -152.4(4) . . . . ?
C23 N1 C12 C13 83.2(4) . . . . ?
C14 N3 C13 C12 -94.6(5) . . . . ?
N1 C12 C13 N3 65.0(5) . . . . ?
C13 N3 C14 O2 -15.9(6) . . . . ?
C13 N3 C14 C15 163.7(4) . . . . ?
O2 C14 C15 C16 -14.7(6) . . . . ?
N3 C14 C15 C16 165.8(4) . . . . ?
O2 C14 C15 C20 159.9(4) . . . . ?
N3 C14 C15 C20 -19.6(6) . . . . ?
C20 C15 C16 C17 -0.3(6) . . . . ?
C14 C15 C16 C17 174.5(4) . . . . ?
C15 C16 C17 C18 0.4(7) . . . . ?
C15 C16 C17 C21 178.4(5) . . . . ?
C16 C17 C18 C19 -0.1(7) . . . . ?
C21 C17 C18 C19 -178.1(5) . . . . ?
C17 C18 C19 C20 -0.3(7) . . . . ?
C17 C18 C19 C22 179.4(5) . . . . ?
C18 C19 C20 C15 0.4(7) . . . . ?
C22 C19 C20 C15 -179.3(4) . . . . ?
C16 C15 C20 C19 -0.1(6) . . . . ?
C14 C15 C20 C19 -174.7(4) . . . . ?
F8 F7A C21 F9 -66(2) . . . . ?
F7 F7A C21 F9 94.1(17) . . . . ?
F8 F7A C21 F7 -160(2) . . . . ?
F8 F7A C21 F9A -140.7(16) . . . . ?
F7 F7A C21 F9A 19.6(16) . . . . ?
F7 F7A C21 F8 160(2) . . . . ?
F8 F7A C21 F8A -22.0(19) . . . . ?
F7 F7A C21 F8A 138.3(14) . . . . ?
F8 F7A C21 C17 95.0(16) . . . . ?
F7 F7A C21 C17 -104.7(11) . . . . ?
F8A F9 C21 F7A 64(2) . . . . ?
F9A F9 C21 F7A -92(2) . . . . ?
F8A F9 C21 F7 131.0(15) . . . . ?
F9A F9 C21 F7 -26.0(12) . . . . ?
F8A F9 C21 F9A 156.9(17) . . . . ?
F8A F9 C21 F8 24.4(14) . . . . ?
F9A F9 C21 F8 -132.6(12) . . . . ?
F9A F9 C21 F8A -156.9(17) . . . . ?
F8A F9 C21 C17 -96.7(14) . . . . ?
F9A F9 C21 C17 106.4(12) . . . . ?
F9A F7 C21 F7A 155(2) . . . . ?
F9A F7 C21 F9 32.3(15) . . . . ?
F7A F7 C21 F9 -122.5(16) . . . . ?
F7A F7 C21 F9A -155(2) . . . . ?
F9A F7 C21 F8 141.3(15) . . . . ?
F7A F7 C21 F8 -13.5(15) . . . . ?
F9A F7 C21 F8A 87(3) . . . . ?
F7A F7 C21 F8A -68(3) . . . . ?
F9A F7 C21 C17 -100.5(15) . . . . ?
F7A F7 C21 C17 104.7(15) . . . . ?
F7 F9A C21 F7A -22.1(18) . . . . ?
F9 F9A C21 F7A 125.7(14) . . . . ?
F7 F9A C21 F9 -147.8(14) . . . . ?
F9 F9A C21 F7 147.8(14) . . . . ?
F7 F9A C21 F8 -59(2) . . . . ?
F9 F9A C21 F8 88.5(16) . . . . ?
F7 F9A C21 F8A -128.4(16) . . . . ?
F9 F9A C21 F8A 19.4(15) . . . . ?
F7 F9A C21 C17 103.0(11) . . . . ?
F9 F9A C21 C17 -109.3(8) . . . . ?
F8A F8 C21 F7A -154(2) . . . . ?
F7A F8 C21 F9 132.3(18) . . . . ?
F8A F8 C21 F9 -21.9(13) . . . . ?
F7A F8 C21 F7 17.0(18) . . . . ?
F8A F8 C21 F7 -137.1(13) . . . . ?
F7A F8 C21 F9A 59(3) . . . . ?
F8A F8 C21 F9A -95(2) . . . . ?
F7A F8 C21 F8A 154(2) . . . . ?
F7A F8 C21 C17 -103.8(18) . . . . ?
F8A F8 C21 C17 102.1(13) . . . . ?
F9 F8A C21 F7A -134.3(15) . . . . ?
F8 F8A C21 F7A 17.5(15) . . . . ?
F8 F8A C21 F9 151.8(15) . . . . ?
F9 F8A C21 F7 -81(2) . . . . ?
F8 F8A C21 F7 71(2) . . . . ?
F9 F8A C21 F9A -23.8(18) . . . . ?
F8 F8A C21 F9A 128.0(14) . . . . ?
F9 F8A C21 F8 -151.8(15) . . . . ?
F9 F8A C21 C17 106.0(10) . . . . ?
F8 F8A C21 C17 -102.2(9) . . . . ?
C16 C17 C21 F7A 83.3(18) . . . . ?
C18 C17 C21 F7A -98.6(18) . . . . ?
C16 C17 C21 F9 -112.8(8) . . . . ?
C18 C17 C21 F9 65.2(9) . . . . ?
C16 C17 C21 F7 18.3(12) . . . . ?
C18 C17 C21 F7 -163.6(10) . . . . ?
C16 C17 C21 F9A -36.4(16) . . . . ?
C18 C17 C21 F9A 141.7(15) . . . . ?
C16 C17 C21 F8 130.1(8) . . . . ?
C18 C17 C21 F8 -51.8(9) . . . . ?
C16 C17 C21 F8A -167.3(17) . . . . ?
C18 C17 C21 F8A 10.8(18) . . . . ?
C20 C19 C22 F10 -179.6(5) . . . . ?
C18 C19 C22 F10 0.8(8) . . . . ?
C20 C19 C22 F12 -58.9(7) . . . . ?
C18 C19 C22 F12 121.5(5) . . . . ?
C20 C19 C22 F11 59.3(7) . . . . ?
C18 C19 C22 F11 -120.4(6) . . . . ?
C1 N1 C23 C24 73.0(4) . . . . ?
C12 N1 C23 C24 -162.5(4) . . . . ?
C25 N4 C24 C23 175.5(4) . . . . ?
N1 C23 C24 N4 68.4(5) . . . . ?
C24 N4 C25 O3 5.1(6) . . . . ?
C24 N4 C25 C26 -173.8(4) . . . . ?
O3 C25 C26 C31 -152.1(4) . . . . ?
N4 C25 C26 C31 26.8(6) . . . . ?
O3 C25 C26 C27 24.1(6) . . . . ?
N4 C25 C26 C27 -156.9(4) . . . . ?
C31 C26 C27 C28 -0.6(6) . . . . ?
C25 C26 C27 C28 -177.0(4) . . . . ?
C26 C27 C28 C29 0.6(7) . . . . ?
C26 C27 C28 C32 -178.8(5) . . . . ?
C27 C28 C29 C30 0.5(7) . . . . ?
C32 C28 C29 C30 179.9(5) . . . . ?
C28 C29 C30 C31 -1.5(7) . . . . ?
C28 C29 C30 C33 178.8(4) . . . . ?
C29 C30 C31 C26 1.5(6) . . . . ?
C33 C30 C31 C26 -178.9(4) . . . . ?
C27 C26 C31 C30 -0.4(6) . . . . ?
C25 C26 C31 C30 175.8(4) . . . . ?
F15 F15A C32 F14A 133.1(17) . . . . ?
F14 F15A C32 F14A -29.6(18) . . . . ?
F15 F15A C32 F13 84.7(19) . . . . ?
F14 F15A C32 F13 -78(2) . . . . ?
F14 F15A C32 F15 -162.7(18) . . . . ?
F15 F15A C32 F14 162.7(18) . . . . ?
F15 F15A C32 F13A 20.8(19) . . . . ?
F14 F15A C32 F13A -141.9(15) . . . . ?
F15 F15A C32 C28 -99.5(13) . . . . ?
F14 F15A C32 C28 97.8(12) . . . . ?
F13 F14A C32 F15A -129.2(18) . . . . ?
F14 F14A C32 F15A 27.6(17) . . . . ?
F14 F14A C32 F13 156.9(19) . . . . ?
F13 F14A C32 F15 -81(3) . . . . ?
F14 F14A C32 F15 76(2) . . . . ?
F13 F14A C32 F14 -156.9(19) . . . . ?
F13 F14A C32 F13A -15(2) . . . . ?
F14 F14A C32 F13A 141.7(14) . . . . ?
F13 F14A C32 C28 102.1(13) . . . . ?
F14 F14A C32 C28 -101.0(12) . . . . ?
F14A F13 C32 F15A 74(3) . . . . ?
F13A F13 C32 F15A -89(2) . . . . ?
F13A F13 C32 F14A -163(2) . . . . ?
F14A F13 C32 F15 128.2(19) . . . . ?
F13A F13 C32 F15 -34.6(13) . . . . ?
F14A F13 C32 F14 20.1(18) . . . . ?
F13A F13 C32 F14 -142.7(13) . . . . ?
F14A F13 C32 F13A 163(2) . . . . ?
F14A F13 C32 C28 -102.1(18) . . . . ?
F13A F13 C32 C28 95.1(14) . . . . ?
F13A F15 C32 F15A 157(2) . . . . ?
F15A F15 C32 F14A -71(3) . . . . ?
F13A F15 C32 F14A 86(3) . . . . ?
F15A F15 C32 F13 -123.9(15) . . . . ?
F13A F15 C32 F13 33.5(13) . . . . ?
F15A F15 C32 F14 -14.0(15) . . . . ?
F13A F15 C32 F14 143.4(14) . . . . ?
F15A F15 C32 F13A -157(2) . . . . ?
F15A F15 C32 C28 105.9(15) . . . . ?
F13A F15 C32 C28 -96.7(14) . . . . ?
F14A F14 C32 F15A -146(2) . . . . ?
F15A F14 C32 F14A 146(2) . . . . ?
F15A F14 C32 F13 127.9(15) . . . . ?
F14A F14 C32 F13 -17.8(15) . . . . ?
F15A F14 C32 F15 13.5(15) . . . . ?
F14A F14 C32 F15 -132.2(15) . . . . ?
F15A F14 C32 F13A 71(3) . . . . ?
F14A F14 C32 F13A -74(3) . . . . ?
F15A F14 C32 C28 -107.9(15) . . . . ?
F14A F14 C32 C28 106.4(15) . . . . ?
F13 F13A C32 F15A 124.5(15) . . . . ?
F15 F13A C32 F15A -18.1(16) . . . . ?
F13 F13A C32 F14A 13.4(18) . . . . ?
F15 F13A C32 F14A -129.2(17) . . . . ?
F15 F13A C32 F13 -142.6(13) . . . . ?
F13 F13A C32 F15 142.6(13) . . . . ?
F13 F13A C32 F14 72(2) . . . . ?
F15 F13A C32 F14 -71(2) . . . . ?
F13 F13A C32 C28 -109.1(9) . . . . ?
F15 F13A C32 C28 108.3(8) . . . . ?
C27 C28 C32 F15A 179.4(19) . . . . ?
C29 C28 C32 F15A 0(2) . . . . ?
C27 C28 C32 F14A -59(2) . . . . ?
C29 C28 C32 F14A 122(2) . . . . ?
C27 C28 C32 F13 -4.3(10) . . . . ?
C29 C28 C32 F13 176.3(7) . . . . ?
C27 C28 C32 F15 123.6(7) . . . . ?
C29 C28 C32 F15 -55.8(9) . . . . ?
C27 C28 C32 F14 -122.4(7) . . . . ?
C29 C28 C32 F14 58.2(8) . . . . ?
C27 C28 C32 F13A 58.2(17) . . . . ?
C29 C28 C32 F13A -121.3(16) . . . . ?
F16 F16A C33 F17A 19(2) . . . . ?
F17 F16A C33 F17A -139.9(16) . . . . ?
F16 F16A C33 F18A 141.1(15) . . . . ?
F17 F16A C33 F18A -18.0(15) . . . . ?
F16 F16A C33 F18 74(2) . . . . ?
F17 F16A C33 F18 -85.1(19) . . . . ?
F17 F16A C33 F16 -159.1(18) . . . . ?
F16 F16A C33 F17 159.1(18) . . . . ?
F16 F16A C33 C30 -99.2(13) . . . . ?
F17 F16A C33 C30 101.6(10) . . . . ?
F18 F17A C33 F16A 127.2(17) . . . . ?
F16 F17A C33 F16A -15.8(17) . . . . ?
F18 F17A C33 F18A 14(2) . . . . ?
F16 F17A C33 F18A -129.2(15) . . . . ?
F16 F17A C33 F18 -143.0(16) . . . . ?
F18 F17A C33 F16 143.0(16) . . . . ?
F18 F17A C33 F17 62(3) . . . . ?
F16 F17A C33 F17 -81(3) . . . . ?
F18 F17A C33 C30 -109.0(11) . . . . ?
F16 F17A C33 C30 108.0(8) . . . . ?
F17 F18A C33 F16A 22.6(19) . . . . ?
F18 F18A C33 F16A -128.7(14) . . . . ?
F17 F18A C33 F17A 139.2(18) . . . . ?
F18 F18A C33 F17A -12.0(19) . . . . ?
F17 F18A C33 F18 151.2(17) . . . . ?
F17 F18A C33 F16 63(2) . . . . ?
F18 F18A C33 F16 -88.3(17) . . . . ?
F18 F18A C33 F17 -151.2(17) . . . . ?
F17 F18A C33 C30 -100.1(13) . . . . ?
F18 F18A C33 C30 108.7(8) . . . . ?
F17A F18 C33 F16A -81(3) . . . . ?
F18A F18 C33 F16A 85(2) . . . . ?
F18A F18 C33 F17A 166(2) . . . . ?
F17A F18 C33 F18A -166(2) . . . . ?
F17A F18 C33 F16 -34.0(17) . . . . ?
F18A F18 C33 F16 132.1(13) . . . . ?
F17A F18 C33 F17 -145.6(17) . . . . ?
F18A F18 C33 F17 20.5(13) . . . . ?
F17A F18 C33 C30 91.9(17) . . . . ?
F18A F18 C33 C30 -102.0(13) . . . . ?
F17A F16 C33 F16A 159(2) . . . . ?
F16A F16 C33 F17A -159(2) . . . . ?
F16A F16 C33 F18A -60(2) . . . . ?
F17A F16 C33 F18A 100(2) . . . . ?
F16A F16 C33 F18 -129.8(17) . . . . ?
F17A F16 C33 F18 29.6(16) . . . . ?
F16A F16 C33 F17 -18.8(17) . . . . ?
F17A F16 C33 F17 140.5(16) . . . . ?
F16A F16 C33 C30 103.2(17) . . . . ?
F17A F16 C33 C30 -97.4(16) . . . . ?
F18A F17 C33 F16A -155(2) . . . . ?
F18A F17 C33 F17A -73(3) . . . . ?
F16A F17 C33 F17A 82(3) . . . . ?
F16A F17 C33 F18A 155(2) . . . . ?
F18A F17 C33 F18 -26.7(17) . . . . ?
F16A F17 C33 F18 127.9(14) . . . . ?
F18A F17 C33 F16 -138.8(17) . . . . ?
F16A F17 C33 F16 15.7(14) . . . . ?
F18A F17 C33 C30 98.0(17) . . . . ?
F16A F17 C33 C30 -107.4(14) . . . . ?
C29 C30 C33 F16A 25(2) . . . . ?
C31 C30 C33 F16A -155(2) . . . . ?
C29 C30 C33 F17A -94(2) . . . . ?
C31 C30 C33 F17A 86(2) . . . . ?
C29 C30 C33 F18A 140.2(16) . . . . ?
C31 C30 C33 F18A -39.6(16) . . . . ?
C29 C30 C33 F18 -149.1(5) . . . . ?
C31 C30 C33 F18 31.2(7) . . . . ?
C29 C30 C33 F16 -26.8(9) . . . . ?
C31 C30 C33 F16 153.5(7) . . . . ?
C29 C30 C33 F17 92.0(8) . . . . ?
C31 C30 C33 F17 -87.7(8) . . . . ?
F5B F6' F6B C11' 5(3) . . . . ?
F5B F6' F6B F4' -27(4) . . . . ?
C11' F6' F6B F4' -31.6(10) . . . . ?
F4B F4' F6B F6' 10(3) . . . . ?
C11' F4' F6B F6' 32.0(10) . . . . ?
F4B F4' F6B C11' -22(2) . . . . ?
F6B F6' F5B C11' -5(3) . . . . ?
C11' F6' F5B F5' 34(2) . . . . ?
F6B F6' F5B F5' 29(5) . . . . ?
F4B F5' F5B F6' -12(4) . . . . ?
C11' F5' F5B F6' -35(3) . . . . ?
F4B F5' F5B C11' 23(2) . . . . ?
F6B F4' F4B C11' 23(2) . . . . ?
C11' F4' F4B F5' -27(7) . . . . ?
F6B F4' F4B F5' -3(9) . . . . ?
C11' F5' F4B F4' 27(7) . . . . ?
F5B F5' F4B F4' 2(8) . . . . ?
F5B F5' F4B C11' -25(2) . . . . ?
F11B F12' F10B C22' 40(3) . . . . ?
F10B F12' F11B C22' -43(4) . . . . ?
F10B F12' F11B F11' -47(5) . . . . ?
C22' F12' F11B F11' -4.5(18) . . . . ?
C22' F11' F11B F12' 4.2(17) . . . . ?
F12B F11' F11B F12' 49(2) . . . . ?
F12B F11' F11B C22' 44.5(9) . . . . ?
C22' F10' F12B F11' -5(3) . . . . ?
F11B F11' F12B F10' -42(4) . . . . ?
C22' F11' F12B F10' 6(4) . . . . ?
F11B F11' F12B C22' -48.0(10) . . . . ?
F18B F18' F16B F16' 5(3) . . . . ?
C33' F18' F16B F16' -20.7(18) . . . . ?
F18B F18' F16B C33' 26.1(19) . . . . ?
F17B F16' F16B F18' -10(4) . . . . ?
C33' F16' F16B F18' 21.8(19) . . . . ?
F17B F16' F16B C33' -31(2) . . . . ?
F17B F17' F18B C33' 23(2) . . . . ?
F17B F17' F18B F18' -5(4) . . . . ?
C33' F17' F18B F18' -29(2) . . . . ?
F16B F18' F18B F17' 2(4) . . . . ?
C33' F18' F18B F17' 31(2) . . . . ?
F16B F18' F18B C33' -28(2) . . . . ?
F16B F16' F17B C33' 31(2) . . . . ?
F16B F16' F17B F17' 6(4) . . . . ?
C33' F16' F17B F17' -25(2) . . . . ?
F18B F17' F17B F16' 1(4) . . . . ?
C33' F17' F17B F16' 26(3) . . . . ?
F18B F17' F17B C33' -25(2) . . . . ?
C23' N1' C1' C2' -71.5(5) . . . . ?
C12' N1' C1' C2' 164.5(4) . . . . ?
C3' N2' C2' C1' -177.3(4) . . . . ?
N1' C1' C2' N2' -69.1(5) . . . . ?
C2' N2' C3' O1' -1.3(6) . . . . ?
C2' N2' C3' C4' 178.7(4) . . . . ?
O1' C3' C4' C5' 144.7(4) . . . . ?
N2' C3' C4' C5' -35.3(6) . . . . ?
O1' C3' C4' C9' -32.1(6) . . . . ?
N2' C3' C4' C9' 147.9(4) . . . . ?
C9' C4' C5' C6' 1.5(6) . . . . ?
C3' C4' C5' C6' -175.2(4) . . . . ?
C4' C5' C6' C7' -2.0(6) . . . . ?
C4' C5' C6' C10' 179.5(4) . . . . ?
C5' C6' C7' C8' 0.8(7) . . . . ?
C10' C6' C7' C8' 179.2(4) . . . . ?
C6' C7' C8' C9' 0.9(7) . . . . ?
C6' C7' C8' C11' -178.5(6) . . . . ?
C7' C8' C9' C4' -1.4(7) . . . . ?
C11' C8' C9' C4' 178.0(6) . . . . ?
C5' C4' C9' C8' 0.2(7) . . . . ?
C3' C4' C9' C8' 177.1(4) . . . . ?
C7' C6' C10' F1' -108.0(5) . . . . ?
C5' C6' C10' F1' 70.5(6) . . . . ?
C7' C6' C10' F3' 132.1(5) . . . . ?
C5' C6' C10' F3' -49.4(6) . . . . ?
C7' C6' C10' F2' 13.0(7) . . . . ?
C5' C6' C10' F2' -168.5(4) . . . . ?
F4' F4B C11' F6' -88(3) . . . . ?
F5' F4B C11' F6' 80(2) . . . . ?
F4' F4B C11' F5B -138(2) . . . . ?
F5' F4B C11' F5B 30(2) . . . . ?
F5' F4B C11' F4' 168(3) . . . . ?
F4' F4B C11' F5' -168(3) . . . . ?
F4' F4B C11' F6B -24(2) . . . . ?
F5' F4B C11' F6B 144.1(15) . . . . ?
F4' F4B C11' C8' 97.4(18) . . . . ?
F5' F4B C11' C8' -95.0(17) . . . . ?
F5B F6' C11' F4B -86(3) . . . . ?
F6B F6' C11' F4B 90(3) . . . . ?
F6B F6' C11' F5B 176(3) . . . . ?
F5B F6' C11' F4' -137(2) . . . . ?
F6B F6' C11' F4' 39.3(15) . . . . ?
F5B F6' C11' F5' -32(2) . . . . ?
F6B F6' C11' F5' 144.2(14) . . . . ?
F5B F6' C11' F6B -176(3) . . . . ?
F5B F6' C11' C8' 89(2) . . . . ?
F6B F6' C11' C8' -94.4(15) . . . . ?
F6' F5B C11' F4B 120(2) . . . . ?
F5' F5B C11' F4B -26(2) . . . . ?
F5' F5B C11' F6' -145(2) . . . . ?
F6' F5B C11' F4' 73(4) . . . . ?
F5' F5B C11' F4' -73(3) . . . . ?
F6' F5B C11' F5' 145(2) . . . . ?
F6' F5B C11' F6B 3(2) . . . . ?
F5' F5B C11' F6B -142.1(14) . . . . ?
F6' F5B C11' C8' -110.7(17) . . . . ?
F5' F5B C11' C8' 103.9(12) . . . . ?
F6B F4' C11' F4B -155(3) . . . . ?
F4B F4' C11' F6' 119(2) . . . . ?
F6B F4' C11' F6' -36.5(15) . . . . ?
F4B F4' C11' F5B 71(4) . . . . ?
F6B F4' C11' F5B -85(3) . . . . ?
F4B F4' C11' F5' 10(2) . . . . ?
F6B F4' C11' F5' -145.4(14) . . . . ?
F4B F4' C11' F6B 155(3) . . . . ?
F4B F4' C11' C8' -106(2) . . . . ?
F6B F4' C11' C8' 99.0(14) . . . . ?
F5B F5' C11' F4B 149(3) . . . . ?
F4B F5' C11' F6' -124(2) . . . . ?
F5B F5' C11' F6' 25.0(17) . . . . ?
F4B F5' C11' F5B -149(3) . . . . ?
F4B F5' C11' F4' -9(2) . . . . ?
F5B F5' C11' F4' 140.5(19) . . . . ?
F4B F5' C11' F6B -68(3) . . . . ?
F5B F5' C11' F6B 81(3) . . . . ?
F4B F5' C11' C8' 109(2) . . . . ?
F5B F5' C11' C8' -101.1(18) . . . . ?
F6' F6B C11' F4B -121.5(19) . . . . ?
F4' F6B C11' F4B 18(2) . . . . ?
F4' F6B C11' F6' 139.9(13) . . . . ?
F6' F6B C11' F5B -3(2) . . . . ?
F4' F6B C11' F5B 137.1(18) . . . . ?
F6' F6B C11' F4' -139.9(13) . . . . ?
F6' F6B C11' F5' -71(2) . . . . ?
F4' F6B C11' F5' 69(3) . . . . ?
F6' F6B C11' C8' 111.7(10) . . . . ?
F4' F6B C11' C8' -108.4(9) . . . . ?
C9' C8' C11' F4B 179(2) . . . . ?
C7' C8' C11' F4B -2(2) . . . . ?
C9' C8' C11' F6' 3.3(15) . . . . ?
C7' C8' C11' F6' -177.3(12) . . . . ?
C9' C8' C11' F5B 53(2) . . . . ?
C7' C8' C11' F5B -128(2) . . . . ?
C9' C8' C11' F4' -130.0(13) . . . . ?
C7' C8' C11' F4' 49.5(16) . . . . ?
C9' C8' C11' F5' 121.7(10) . . . . ?
C7' C8' C11' F5' -58.8(11) . . . . ?
C9' C8' C11' F6B -59.8(16) . . . . ?
C7' C8' C11' F6B 119.6(15) . . . . ?
C23' N1' C12' C13' 150.8(5) . . . . ?
C1' N1' C12' C13' -85.2(6) . . . . ?
C14' N3' C13' C12' 97.9(5) . . . . ?
N1' C12' C13' N3' -62.1(6) . . . . ?
C13' N3' C14' O2' 7.7(6) . . . . ?
C13' N3' C14' C15' -175.2(4) . . . . ?
O2' C14' C15' C20' 3.3(6) . . . . ?
N3' C14' C15' C20' -173.9(4) . . . . ?
O2' C14' C15' C16' -174.3(5) . . . . ?
N3' C14' C15' C16' 8.5(7) . . . . ?
C20' C15' C16' C17' 3.3(10) . . . . ?
C14' C15' C16' C17' -179.1(6) . . . . ?
C15' C16' C17' C18' -2.5(13) . . . . ?
C15' C16' C17' C21' 178.6(9) . . . . ?
C16' C17' C18' C19' -0.3(13) . . . . ?
C21' C17' C18' C19' 178.4(10) . . . . ?
C17' C18' C19' C20' 2.4(11) . . . . ?
C17' C18' C19' C22' -178.2(9) . . . . ?
C18' C19' C20' C15' -1.6(9) . . . . ?
C22' C19' C20' C15' 178.9(7) . . . . ?
C16' C15' C20' C19' -1.3(8) . . . . ?
C14' C15' C20' C19' -179.1(5) . . . . ?
C18' C17' C21' F8' 152(2) . . . . ?
C16' C17' C21' F8' -29(3) . . . . ?
C18' C17' C21' F9' 13.8(18) . . . . ?
C16' C17' C21' F9' -167.3(12) . . . . ?
C18' C17' C21' F7' -93.8(16) . . . . ?
C16' C17' C21' F7' 85.1(12) . . . . ?
F10B F12' C22' F12B 78(3) . . . . ?
F11B F12' C22' F12B -79(3) . . . . ?
F10B F12' C22' F11B 156(2) . . . . ?
F10B F12' C22' F10' 51(2) . . . . ?
F11B F12' C22' F10' -105.7(18) . . . . ?
F10B F12' C22' C19' -84(2) . . . . ?
F11B F12' C22' C19' 119.2(14) . . . . ?
F11B F12' C22' F10B -156(2) . . . . ?
F10B F12' C22' F11' 160.4(19) . . . . ?
F11B F12' C22' F11' 4.0(16) . . . . ?
F10' F12B C22' F12' -69(3) . . . . ?
F11' F12B C22' F12' 107(2) . . . . ?
F10' F12B C22' F11B -120(2) . . . . ?
F11' F12B C22' F11B 56.4(12) . . . . ?
F11' F12B C22' F10' 176(2) . . . . ?
F10' F12B C22' C19' 93(2) . . . . ?
F11' F12B C22' C19' -90.7(13) . . . . ?
F10' F12B C22' F10B -24(2) . . . . ?
F11' F12B C22' F10B 151.7(16) . . . . ?
F10' F12B C22' F11' -176(2) . . . . ?
F11' F11B C22' F12' 175.9(17) . . . . ?
F12' F11B C22' F12B 121.0(19) . . . . ?
F11' F11B C22' F12B -63.1(14) . . . . ?
F12' F11B C22' F10' 95.1(18) . . . . ?
F11' F11B C22' F10' -89.1(11) . . . . ?
F12' F11B C22' C19' -97.6(15) . . . . ?
F11' F11B C22' C19' 78.3(16) . . . . ?
F12' F11B C22' F10B 16.3(17) . . . . ?
F11' F11B C22' F10B -167.9(14) . . . . ?
F12' F11B C22' F11' -175.9(17) . . . . ?
F12B F10' C22' F12' 122(3) . . . . ?
F12B F10' C22' F11B 68(2) . . . . ?
F12B F10' C22' C19' -101(2) . . . . ?
F12B F10' C22' F10B 156(2) . . . . ?
F12B F10' C22' F11' 4(2) . . . . ?
C20' C19' C22' F12' -27(2) . . . . ?
C18' C19' C22' F12' 153.2(17) . . . . ?
C20' C19' C22' F12B 169.9(15) . . . . ?
C18' C19' C22' F12B -10(2) . . . . ?
C20' C19' C22' F11B 33.7(19) . . . . ?
C18' C19' C22' F11B -145.8(14) . . . . ?
C20' C19' C22' F10' -159.2(9) . . . . ?
C18' C19' C22' F10' 21.3(14) . . . . ?
C20' C19' C22' F10B -73.9(15) . . . . ?
C18' C19' C22' F10B 106.7(14) . . . . ?
C20' C19' C22' F11' 95.4(9) . . . . ?
C18' C19' C22' F11' -84.0(10) . . . . ?
F12' F10B C22' F12B -120.3(19) . . . . ?
F12' F10B C22' F11B -18.0(18) . . . . ?
F12' F10B C22' F10' -131.5(18) . . . . ?
F12' F10B C22' C19' 114.6(14) . . . . ?
F12' F10B C22' F11' -42(4) . . . . ?
F11B F11' C22' F12' -3.5(14) . . . . ?
F12B F11' C22' F12' -116.8(14) . . . . ?
F11B F11' C22' F12B 113.3(14) . . . . ?
F12B F11' C22' F11B -113.3(14) . . . . ?
F11B F11' C22' F10' 111.5(12) . . . . ?
F12B F11' C22' F10' -1.8(11) . . . . ?
F11B F11' C22' C19' -130.2(11) . . . . ?
F12B F11' C22' C19' 116.5(11) . . . . ?
F11B F11' C22' F10B 27(3) . . . . ?
F12B F11' C22' F10B -86(3) . . . . ?
C1' N1' C23' C24' 159.2(4) . . . . ?
C12' N1' C23' C24' -77.3(5) . . . . ?
C25' N4' C24' C23' -105.5(5) . . . . ?
N1' C23' C24' N4' -169.2(4) . . . . ?
C24' N4' C25' O3' -5.1(8) . . . . ?
C24' N4' C25' C26' 173.4(4) . . . . ?
O3' C25' C26' C27' 37.2(7) . . . . ?
N4' C25' C26' C27' -141.4(5) . . . . ?
O3' C25' C26' C31' -144.6(5) . . . . ?
N4' C25' C26' C31' 36.9(7) . . . . ?
C31' C26' C27' C28' 0.3(7) . . . . ?
C25' C26' C27' C28' 178.7(4) . . . . ?
C26' C27' C28' C29' 1.0(7) . . . . ?
C26' C27' C28' C32' -177.0(5) . . . . ?
C27' C28' C29' C30' -1.1(7) . . . . ?
C32' C28' C29' C30' 176.8(4) . . . . ?
C28' C29' C30' C31' 0.0(7) . . . . ?
C28' C29' C30' C33' 179.8(4) . . . . ?
C27' C26' C31' C30' -1.5(6) . . . . ?
C25' C26' C31' C30' -179.8(4) . . . . ?
C29' C30' C31' C26' 1.4(6) . . . . ?
C33' C30' C31' C26' -178.5(4) . . . . ?
C29' C28' C32' F15' -68.3(6) . . . . ?
C27' C28' C32' F15' 109.6(5) . . . . ?
C29' C28' C32' F13' 167.9(5) . . . . ?
C27' C28' C32' F13' -14.2(7) . . . . ?
C29' C28' C32' F14' 49.4(6) . . . . ?
C27' C28' C32' F14' -132.6(5) . . . . ?
F16' F17B C33' F18B -138(2) . . . . ?
F17' F17B C33' F18B 20(2) . . . . ?
F17' F17B C33' F16' 158(2) . . . . ?
F16' F17B C33' F16B -27(2) . . . . ?
F17' F17B C33' F16B 130.4(15) . . . . ?
F16' F17B C33' F17' -158(2) . . . . ?
F16' F17B C33' F18' -73(3) . . . . ?
F17' F17B C33' F18' 85(2) . . . . ?
F16' F17B C33' C30' 99.3(15) . . . . ?
F17' F17B C33' C30' -102.9(12) . . . . ?
F17' F18B C33' F17B -24(2) . . . . ?
F18' F18B C33' F17B 129.6(17) . . . . ?
F17' F18B C33' F16' -70(3) . . . . ?
F18' F18B C33' F16' 83(2) . . . . ?
F17' F18B C33' F16B -131.3(18) . . . . ?
F18' F18B C33' F16B 22.3(18) . . . . ?
F18' F18B C33' F17' 153.5(19) . . . . ?
F17' F18B C33' F18' -154(2) . . . . ?
F17' F18B C33' C30' 102.2(13) . . . . ?
F18' F18B C33' C30' -104.3(10) . . . . ?
F16B F16' C33' F17B -148(2) . . . . ?
F17B F16' C33' F18B 68(3) . . . . ?
F16B F16' C33' F18B -80(3) . . . . ?
F17B F16' C33' F16B 148(2) . . . . ?
F17B F16' C33' F17' 21(2) . . . . ?
F16B F16' C33' F17' -127.5(15) . . . . ?
F17B F16' C33' F18' 133(2) . . . . ?
F16B F16' C33' F18' -15.5(15) . . . . ?
F17B F16' C33' C30' -104(2) . . . . ?
F16B F16' C33' C30' 107.6(15) . . . . ?
F18' F16B C33' F17B -136.5(19) . . . . ?
F16' F16B C33' F17B 23.9(19) . . . . ?
F18' F16B C33' F18B -26(2) . . . . ?
F16' F16B C33' F18B 134.7(18) . . . . ?
F18' F16B C33' F16' -160.4(17) . . . . ?
F18' F16B C33' F17' -73(2) . . . . ?
F16' F16B C33' F17' 87(2) . . . . ?
F16' F16B C33' F18' 160.4(17) . . . . ?
F18' F16B C33' C30' 97.2(13) . . . . ?
F16' F16B C33' C30' -102.4(10) . . . . ?
F18B F17' C33' F17B 154(2) . . . . ?
F17B F17' C33' F18B -154(2) . . . . ?
F18B F17' C33' F16' 136.5(19) . . . . ?
F17B F17' C33' F16' -17.3(17) . . . . ?
F18B F17' C33' F16B 73(3) . . . . ?
F17B F17' C33' F16B -81(3) . . . . ?
F18B F17' C33' F18' 23.8(19) . . . . ?
F17B F17' C33' F18' -130.1(17) . . . . ?
F18B F17' C33' C30' -98.0(19) . . . . ?
F17B F17' C33' C30' 108.2(17) . . . . ?
F16B F18' C33' F17B 66(3) . . . . ?
F18B F18' C33' F17B -86(3) . . . . ?
F16B F18' C33' F18B 151(2) . . . . ?
F16B F18' C33' F16' 17.4(16) . . . . ?
F18B F18' C33' F16' -134.1(17) . . . . ?
F18B F18' C33' F16B -151(2) . . . . ?
F16B F18' C33' F17' 131.3(16) . . . . ?
F18B F18' C33' F17' -20.1(16) . . . . ?
F16B F18' C33' C30' -106.6(16) . . . . ?
F18B F18' C33' C30' 101.9(16) . . . . ?
C29' C30' C33' F17B -136(2) . . . . ?
C31' C30' C33' F17B 44(2) . . . . ?
C29' C30' C33' F18B 103(2) . . . . ?
C31' C30' C33' F18B -77(2) . . . . ?
C29' C30' C33' F16' -82.6(9) . . . . ?
C31' C30' C33' F16' 97.3(8) . . . . ?
C29' C30' C33' F16B -17(2) . . . . ?
C31' C30' C33' F16B 162(2) . . . . ?
C29' C30' C33' F17' 155.0(6) . . . . ?
C31' C30' C33' F17' -25.2(7) . . . . ?
C29' C30' C33' F18' 37.3(7) . . . . ?
C31' C30' C33' F18' -142.9(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
N2 H2A O3 0.88 2.01 2.845(5) 158.5 2_667
N3 H3A O1 0.88 2.00 2.827(5) 156.1 2_767
N4 H4A O2 0.88 1.98 2.858(5) 173.2 .
C13 H13A F3' 0.99 2.56 3.390(6) 141.5 2_767
C23 H23B F14' 0.99 2.64 3.536(5) 150.8 1_546
N2' H2'A O2' 0.88 2.03 2.901(5) 172.6 .
N3' H3'A O3' 0.88 2.12 2.918(5) 151.3 2_676
N4' H4'A O1' 0.88 2.05 2.869(5) 155.1 2_776
C2' H2'C F15 0.99 2.52 3.323(7) 137.8 1_665
C13' H13D F17A 0.99 2.50 3.21(3) 128.6 2_667


_refine_diff_density_max         0.672
_refine_diff_density_min         -0.343
_refine_diff_density_rms         0.050

# SQUEEZE RESULTS (Version = 150216) 
# Note: Data are Listed for all Voids in the P1 Unit Cell 
# i.e. Centre of Gravity, Solvent Accessible Volume, 
# Recovered number of Electrons in the Void and 
# Details about the Squeezed Material 
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.336 0.250 0.727 263 64 ' '
2 0.165 0.898 0.097 32 1 ' '
3 0.278 0.552 0.437 7 1 ' '
4 0.664 0.750 0.273 263 64 ' '
5 0.722 0.448 0.562 7 1 ' '
6 0.835 0.102 0.903 32 1 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
; 
Two highly disordered hexane solvent molecules, C6H14, 
50 electrons, were treated by SQUEEZE. 
;





_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: CH2Cl2, Hexane'
####################################################################### 
# 
# 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_cu_dwj219_0m_a_sqd
_database_code_depnum_ccdc_archive 'CCDC 1846892'
_audit_update_record             
;
2018-11-08 deposited with the CCDC.
2018-11-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C74 H111 N5 O6 Se'
_chemical_formula_weight         1245.63

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.7943 1.1372 '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/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.5547(4)
_cell_length_b                   30.3155(13)
_cell_length_c                   26.1228(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.476(2)
_cell_angle_gamma                90
_cell_volume                     7566.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    173(2)
_cell_measurement_reflns_used    9984
_cell_measurement_theta_min      2.92
_cell_measurement_theta_max      66.55

_exptl_crystal_description       cut-block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.093
_exptl_crystal_F_000             2688
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    1.053
_shelx_estimated_absorpt_T_min   0.801
_shelx_estimated_absorpt_T_max   0.979
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6072
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      173(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   'Incoatec I\mMS'
_diffrn_measurement_device_type  'Bruker SAPEX II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            49726
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_av_R_equivalents  0.0484
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         2.233
_diffrn_reflns_theta_max         66.728
_diffrn_reflns_theta_full        66.728
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             13148
_reflns_number_gt                9893
_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.
 
 _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       'Bruker APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1046P)²+19.7943P] 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         13148
_refine_ls_number_parameters     771
_refine_ls_number_restraints     647
_refine_ls_R_factor_all          0.1124
_refine_ls_R_factor_gt           0.0921
_refine_ls_wR_factor_ref         0.2492
_refine_ls_wR_factor_gt          0.2381
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000


# SQUEEZE RESULTS (Version = 150216)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 237 41 ' '
2 0.500 0.500 0.000 355 63 ' '
3 0.343 0.095 0.221 21 1 ' '
4 0.157 0.595 0.279 21 1 ' '
5 0.000 1.000 0.500 355 63 ' '
6 0.500 0.500 0.500 237 41 ' '
7 0.843 0.405 0.721 21 1 ' '
8 0.657 0.905 0.779 21 1 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
In the crystal there are two solvent molecule, (CH2CH3)2O
42 electrons). On of them is highly disordered and was treated
by SQUEEZE. 
;


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
Se1 Se 0.45885(6) 0.28244(2) 0.27965(2) 0.04570(18) Uani 1 1 d . . . . .
O1 O 0.5197(4) 0.27860(12) 0.07204(12) 0.0499(9) Uani 1 1 d . U . . .
O2 O -0.0468(4) 0.16943(12) 0.11469(14) 0.0532(9) Uani 1 1 d . U . . .
O3 O 0.4132(4) 0.24776(12) 0.47891(12) 0.0484(9) Uani 1 1 d . U . . .
O4 O 0.9650(4) 0.13329(13) 0.44167(14) 0.0578(10) Uani 1 1 d . U . . .
N1 N 0.6230(4) 0.31297(13) 0.14063(13) 0.0417(9) Uani 1 1 d . U . . .
H1N H 0.6237 0.3146 0.1743 0.050 Uiso 1 1 calc R U . . .
N2 N 0.4280(5) 0.27117(15) 0.15166(15) 0.0518(11) Uani 1 1 d . U . . .
H2N H 0.4423 0.2771 0.1843 0.062 Uiso 1 1 calc R U . . .
N3 N 0.3189(4) 0.28702(13) 0.41158(14) 0.0416(9) Uani 1 1 d . U . . .
H3N H 0.3209 0.2908 0.3782 0.050 Uiso 1 1 calc R U . . .
N4 N 0.5112(5) 0.24337(16) 0.40021(15) 0.0521(11) Uani 1 1 d . U . . .
H4N H 0.5007 0.2511 0.3679 0.063 Uiso 1 1 calc R U . . .
N5 N 0.9514(5) 0.2687(2) 0.28082(19) 0.0677(13) Uani 1 1 d D U . . .
C1 C 0.4780(5) 0.40657(15) 0.28344(17) 0.0410(11) Uani 1 1 d . U . . .
H1A H 0.4718 0.3758 0.2771 0.049 Uiso 1 1 calc R U . . .
C2 C 0.5576(6) 0.43325(16) 0.25208(18) 0.0442(11) Uani 1 1 d . U . . .
C3 C 0.5697(7) 0.47803(18) 0.2629(2) 0.0681(19) Uani 1 1 d . U . . .
H3B H 0.6259 0.4960 0.2414 0.082 Uiso 1 1 calc R U . . .
C4 C 0.5016(8) 0.4972(2) 0.3042(3) 0.078(2) Uani 1 1 d . U . . .
C5 C 0.4184(7) 0.46950(18) 0.3340(2) 0.0609(16) Uani 1 1 d . U . . .
H5A H 0.3680 0.4817 0.3619 0.073 Uiso 1 1 calc R U . . .
C6 C 0.4076(5) 0.42507(16) 0.32406(18) 0.0429(11) Uani 1 1 d . U . . .
C7 C 0.5233(11) 0.5460(2) 0.3174(3) 0.098(2) Uani 1 1 d . U . . .
C8 C 0.5122(10) 0.5739(2) 0.2688(3) 0.096(3) Uani 1 1 d . U . . .
H8A H 0.5746 0.5619 0.2427 0.144 Uiso 1 1 calc R U . . .
H8B H 0.4155 0.5734 0.2560 0.144 Uiso 1 1 calc R U . . .
H8C H 0.5393 0.6044 0.2766 0.144 Uiso 1 1 calc R U . . .
C9 C 0.4331(11) 0.5619(2) 0.3582(3) 0.107(3) Uani 1 1 d . U . . .
H9A H 0.4524 0.5931 0.3646 0.161 Uiso 1 1 calc R U . . .
H9B H 0.3349 0.5583 0.3479 0.161 Uiso 1 1 calc R U . . .
H9C H 0.4514 0.5449 0.3894 0.161 Uiso 1 1 calc R U . . .
C10 C 0.6772(13) 0.5526(3) 0.3396(5) 0.144(4) Uani 1 1 d . U . . .
H10A H 0.7454 0.5426 0.3143 0.215 Uiso 1 1 calc R U . . .
H10B H 0.6928 0.5839 0.3471 0.215 Uiso 1 1 calc R U . . .
H10C H 0.6884 0.5353 0.3711 0.215 Uiso 1 1 calc R U . . .
C11 C 0.6316(6) 0.41421(16) 0.20930(19) 0.0459(12) Uani 1 1 d . U . . .
C12 C 0.6902(5) 0.39878(15) 0.17337(18) 0.0425(11) Uani 1 1 d . U . . .
C13 C 0.7586(5) 0.37950(15) 0.13006(17) 0.0387(10) Uani 1 1 d . U . . .
C14 C 0.7250(5) 0.33700(15) 0.11421(16) 0.0380(10) Uani 1 1 d . U . . .
C15 C 0.7967(5) 0.31901(16) 0.07291(17) 0.0426(11) Uani 1 1 d . U . . .
H15A H 0.7769 0.2897 0.0622 0.051 Uiso 1 1 calc R U . . .
C16 C 0.8964(6) 0.34344(17) 0.04747(18) 0.0454(11) Uani 1 1 d . U . . .
H16A H 0.9436 0.3306 0.0193 0.055 Uiso 1 1 calc R U . . .
C17 C 0.9297(6) 0.38652(16) 0.06219(18) 0.0448(11) Uani 1 1 d . U . . .
C18 C 0.8596(5) 0.40354(16) 0.10361(18) 0.0425(11) Uani 1 1 d . U . . .
H18A H 0.8807 0.4327 0.1146 0.051 Uiso 1 1 calc R U . . .
C19 C 1.0416(7) 0.41256(19) 0.0326(2) 0.0584(14) Uani 1 1 d . U . . .
C20 C 1.0601(8) 0.4593(2) 0.0530(3) 0.0726(18) Uani 1 1 d . U . . .
H20A H 0.9704 0.4749 0.0512 0.109 Uiso 1 1 calc R U . . .
H20B H 1.0928 0.4581 0.0886 0.109 Uiso 1 1 calc R U . . .
H20C H 1.1292 0.4749 0.0322 0.109 Uiso 1 1 calc R U . . .
C21 C 1.1815(7) 0.3883(2) 0.0353(3) 0.081(2) Uani 1 1 d . U . . .
H21A H 1.1696 0.3582 0.0222 0.121 Uiso 1 1 calc R U . . .
H21B H 1.2505 0.4039 0.0146 0.121 Uiso 1 1 calc R U . . .
H21C H 1.2140 0.3871 0.0710 0.121 Uiso 1 1 calc R U . . .
C22 C 0.9941(9) 0.4157(2) -0.0234(2) 0.085(2) Uani 1 1 d . U . . .
H22A H 0.9815 0.3860 -0.0374 0.127 Uiso 1 1 calc R U . . .
H22B H 0.9053 0.4318 -0.0255 0.127 Uiso 1 1 calc R U . . .
H22C H 1.0652 0.4314 -0.0432 0.127 Uiso 1 1 calc R U . . .
C23 C 0.5219(5) 0.28693(16) 0.11793(17) 0.0404(10) Uani 1 1 d . U . . .
C24 C 0.3078(6) 0.24569(18) 0.13863(17) 0.0460(11) Uani 1 1 d . U . . .
C25 C 0.2177(6) 0.25672(18) 0.09939(19) 0.0486(12) Uani 1 1 d . U . . .
H25A H 0.2385 0.2814 0.0784 0.058 Uiso 1 1 calc R U . . .
C26 C 0.0963(6) 0.23236(16) 0.08972(18) 0.0440(11) Uani 1 1 d . U . . .
H26A H 0.0353 0.2403 0.0623 0.053 Uiso 1 1 calc R U . . .
C27 C 0.0663(5) 0.19676(16) 0.12044(18) 0.0421(10) Uani 1 1 d . U . . .
C28 C 0.1566(6) 0.18525(17) 0.16029(18) 0.0462(11) Uani 1 1 d . U . . .
H28A H 0.1354 0.1608 0.1816 0.055 Uiso 1 1 calc R U . . .
C29 C 0.2759(5) 0.20917(17) 0.16869(18) 0.0444(11) Uani 1 1 d . U . . .
H29A H 0.3382 0.2007 0.1955 0.053 Uiso 1 1 calc R U . . .
C30 C -0.1427(7) 0.1803(2) 0.0738(3) 0.076(2) Uani 1 1 d . U . . .
H30A H -0.2194 0.1589 0.0730 0.114 Uiso 1 1 calc R U . . .
H30B H -0.1808 0.2099 0.0794 0.114 Uiso 1 1 calc R U . . .
H30C H -0.0933 0.1796 0.0411 0.114 Uiso 1 1 calc R U . . .
C31 C 0.3277(5) 0.39793(16) 0.35847(18) 0.0436(11) Uani 1 1 d . U . . .
C32 C 0.2657(5) 0.37721(16) 0.39030(18) 0.0420(11) Uani 1 1 d . U . . .
C33 C 0.1914(5) 0.35405(16) 0.42926(18) 0.0414(10) Uani 1 1 d . U . . .
C34 C 0.2173(5) 0.31004(16) 0.43998(17) 0.0398(10) Uani 1 1 d . U . . .
C35 C 0.1390(5) 0.28940(17) 0.47842(18) 0.0443(11) Uani 1 1 d . U . . .
H35A H 0.1518 0.2589 0.4851 0.053 Uiso 1 1 calc R U . . .
C36 C 0.0437(5) 0.31323(18) 0.50641(18) 0.0461(11) Uani 1 1 d . U . . .
H36A H -0.0079 0.2986 0.5323 0.055 Uiso 1 1 calc R U . . .
C37 C 0.0202(5) 0.35812(18) 0.49816(19) 0.0469(11) Uani 1 1 d . U . . .
C38 C 0.0946(6) 0.37742(18) 0.45900(19) 0.0482(12) Uani 1 1 d . U . . .
H38A H 0.0797 0.4078 0.4519 0.058 Uiso 1 1 calc R U . . .
C39 C -0.0805(6) 0.3838(2) 0.5328(2) 0.0580(14) Uani 1 1 d . U . . .
C40 C -0.2235(7) 0.3623(3) 0.5316(3) 0.0760(18) Uani 1 1 d . U . . .
H40A H -0.2148 0.3313 0.5418 0.114 Uiso 1 1 calc R U . . .
H40B H -0.2856 0.3776 0.5555 0.114 Uiso 1 1 calc R U . . .
H40C H -0.2627 0.3641 0.4969 0.114 Uiso 1 1 calc R U . . .
C41 C -0.0212(8) 0.3819(3) 0.5883(2) 0.086(2) Uani 1 1 d . U . . .
H41A H 0.0714 0.3958 0.5894 0.129 Uiso 1 1 calc R U . . .
H41B H -0.0844 0.3977 0.6113 0.129 Uiso 1 1 calc R U . . .
H41C H -0.0133 0.3511 0.5992 0.129 Uiso 1 1 calc R U . . .
C42 C -0.0941(9) 0.4317(2) 0.5172(3) 0.093(2) Uani 1 1 d . U . . .
H42A H -0.0015 0.4456 0.5179 0.140 Uiso 1 1 calc R U . . .
H42B H -0.1333 0.4334 0.4824 0.140 Uiso 1 1 calc R U . . .
H42C H -0.1561 0.4470 0.5410 0.140 Uiso 1 1 calc R U . . .
C43 C 0.4157(5) 0.25859(16) 0.43393(17) 0.0410(10) Uani 1 1 d . U . . .
C44 C 0.6268(5) 0.21596(18) 0.41278(17) 0.0449(11) Uani 1 1 d . U . . .
C45 C 0.7215(6) 0.22717(18) 0.45166(18) 0.0469(12) Uani 1 1 d . U . . .
H45A H 0.7072 0.2533 0.4710 0.056 Uiso 1 1 calc R U . . .
C46 C 0.8363(6) 0.20051(17) 0.46239(18) 0.0458(11) Uani 1 1 d . U . . .
H46A H 0.8999 0.2082 0.4890 0.055 Uiso 1 1 calc R U . . .
C47 C 0.8571(5) 0.16268(17) 0.43396(18) 0.0432(11) Uani 1 1 d . U . . .
C48 C 0.7657(6) 0.15187(19) 0.39393(19) 0.0505(12) Uani 1 1 d . U . . .
H48A H 0.7825 0.1266 0.3734 0.061 Uiso 1 1 calc R U . . .
C49 C 0.6504(5) 0.17824(18) 0.38428(18) 0.0473(12) Uani 1 1 d . U . . .
H49A H 0.5866 0.1704 0.3577 0.057 Uiso 1 1 calc R U . . .
C50 C 1.0612(7) 0.1427(2) 0.4823(2) 0.0686(17) Uani 1 1 d . U . . .
H50A H 1.1327 0.1196 0.4839 0.103 Uiso 1 1 calc R U . . .
H50B H 1.1061 0.1713 0.4761 0.103 Uiso 1 1 calc R U . . .
H50C H 1.0109 0.1438 0.5148 0.103 Uiso 1 1 calc R U . . .
C51 C 0.8435(8) 0.2998(3) 0.3066(3) 0.097(2) Uani 1 1 d D U . . .
H51A H 0.7957 0.3167 0.2791 0.116 Uiso 1 1 calc R U . A 1
H51B H 0.7719 0.2811 0.3231 0.116 Uiso 1 1 calc R U . A 1
C52 C 0.8941(11) 0.3308(4) 0.3442(4) 0.124(3) Uani 0.5 1 d D U P B 1
H52A H 0.9788 0.3451 0.3302 0.149 Uiso 0.5 1 calc R U P B 1
H52B H 0.9239 0.3139 0.3748 0.149 Uiso 0.5 1 calc R U P B 1
C53 C 0.7962(13) 0.3667(4) 0.3615(6) 0.103(4) Uani 0.733(17) 1 d D U P B 1
H53A H 0.8473 0.3869 0.3848 0.123 Uiso 0.733(17) 1 calc R U P B 1
H53B H 0.7647 0.3840 0.3314 0.123 Uiso 0.733(17) 1 calc R U P B 1
C54 C 0.6714(13) 0.3489(5) 0.3884(5) 0.106(5) Uani 0.733(17) 1 d D U P B 1
H54A H 0.6111 0.3734 0.3989 0.160 Uiso 0.733(17) 1 calc R U P B 1
H54B H 0.6192 0.3294 0.3653 0.160 Uiso 0.733(17) 1 calc R U P B 1
H54C H 0.7018 0.3324 0.4187 0.160 Uiso 0.733(17) 1 calc R U P B 1
C52A C 0.8941(11) 0.3308(4) 0.3442(4) 0.124(3) Uani 0.5 1 d D U P B 2
H52C H 0.9248 0.3577 0.3258 0.149 Uiso 0.5 1 calc R U P B 2
H52D H 0.9782 0.3179 0.3607 0.149 Uiso 0.5 1 calc R U P B 2
C53A C 0.796(4) 0.3447(14) 0.3855(12) 0.118(11) Uani 0.267(17) 1 d D U P B 2
H53C H 0.8511 0.3468 0.4177 0.142 Uiso 0.267(17) 1 calc R U P B 2
H53D H 0.7271 0.3208 0.3900 0.142 Uiso 0.267(17) 1 calc R U P B 2
C54A C 0.717(4) 0.3872(13) 0.3791(14) 0.122(15) Uani 0.267(17) 1 d D U P B 2
H54D H 0.6572 0.3919 0.4090 0.182 Uiso 0.267(17) 1 calc R U P B 2
H54E H 0.7828 0.4117 0.3760 0.182 Uiso 0.267(17) 1 calc R U P B 2
H54F H 0.6581 0.3856 0.3482 0.182 Uiso 0.267(17) 1 calc R U P B 2
C55 C 1.0622(8) 0.2973(3) 0.2538(4) 0.105(3) Uani 1 1 d D U . . .
H55A H 1.1095 0.3156 0.2802 0.126 Uiso 1 1 calc R U . . .
H55B H 1.1336 0.2773 0.2394 0.126 Uiso 1 1 calc R U . . .
C56 C 1.0148(14) 0.3269(5) 0.2126(5) 0.168(5) Uani 1 1 d D U . . .
H56A H 0.9433 0.3471 0.2266 0.201 Uiso 1 1 calc R U . C 1
H56B H 0.9687 0.3089 0.1857 0.201 Uiso 1 1 calc R U . C 1
C57 C 1.1228(15) 0.3531(5) 0.1890(5) 0.147(4) Uani 0.26(2) 1 d D U P D 1
H57A H 1.1572 0.3297 0.1659 0.176 Uiso 0.26(2) 1 calc R U P D 1
H57B H 1.0593 0.3706 0.1667 0.176 Uiso 0.26(2) 1 calc R U P D 1
C58 C 1.242(4) 0.3817(15) 0.1839(11) 0.127(17) Uani 0.26(2) 1 d D U P D 1
H58A H 1.2609 0.3868 0.1476 0.191 Uiso 0.26(2) 1 calc R U P D 1
H58B H 1.2235 0.4099 0.2009 0.191 Uiso 0.26(2) 1 calc R U P D 1
H58C H 1.3243 0.3677 0.1999 0.191 Uiso 0.26(2) 1 calc R U P D 1
C57A C 1.1228(15) 0.3531(5) 0.1890(5) 0.147(4) Uani 0.74(2) 1 d D U P D 2
H57C H 1.2112 0.3362 0.1875 0.176 Uiso 0.74(2) 1 calc R U P D 2
H57D H 1.0947 0.3612 0.1536 0.176 Uiso 0.74(2) 1 calc R U P D 2
C58A C 1.142(2) 0.3915(6) 0.2188(7) 0.165(8) Uani 0.74(2) 1 d D U P D 2
H58D H 1.2146 0.4099 0.2036 0.248 Uiso 0.74(2) 1 calc R U P D 2
H58E H 1.0537 0.4081 0.2200 0.248 Uiso 0.74(2) 1 calc R U P D 2
H58F H 1.1698 0.3831 0.2537 0.248 Uiso 0.74(2) 1 calc R U P D 2
C59 C 0.8748(7) 0.2423(3) 0.2402(3) 0.086(2) Uani 1 1 d D U . . .
H59A H 0.8200 0.2631 0.2188 0.104 Uiso 1 1 calc R U . . .
H59B H 0.9456 0.2285 0.2178 0.104 Uiso 1 1 calc R U . . .
C60 C 0.7792(7) 0.2073(3) 0.2579(3) 0.0809(19) Uani 1 1 d D U . . .
H60A H 0.7103 0.2206 0.2815 0.097 Uiso 1 1 calc R U . . .
H60B H 0.8342 0.1853 0.2776 0.097 Uiso 1 1 calc R U . . .
C61 C 0.7015(8) 0.1839(3) 0.2160(3) 0.092(2) Uani 1 1 d . U . . .
H61A H 0.6448 0.2058 0.1969 0.111 Uiso 1 1 calc R U . . .
H61B H 0.7706 0.1715 0.1919 0.111 Uiso 1 1 calc R U . . .
C62 C 0.6111(10) 0.1491(3) 0.2321(4) 0.107(3) Uani 1 1 d . U . . .
H62A H 0.6654 0.1272 0.2514 0.161 Uiso 1 1 calc R U . . .
H62B H 0.5684 0.1350 0.2020 0.161 Uiso 1 1 calc R U . . .
H62C H 0.5375 0.1612 0.2539 0.161 Uiso 1 1 calc R U . . .
C63 C 1.0165(8) 0.2420(3) 0.3218(3) 0.086(2) Uani 1 1 d D U . . .
H63A H 0.9410 0.2287 0.3424 0.103 Uiso 1 1 calc R U . . .
H63B H 1.0702 0.2620 0.3446 0.103 Uiso 1 1 calc R U . . .
C64 C 1.1114(7) 0.2062(3) 0.3047(3) 0.090(2) Uani 1 1 d D U . . .
H64A H 1.0570 0.1856 0.2829 0.109 Uiso 1 1 calc R U . . .
H64B H 1.1853 0.2193 0.2832 0.109 Uiso 1 1 calc R U . . .
C65 C 1.1789(9) 0.1807(3) 0.3456(3) 0.097(2) Uani 1 1 d . U . . .
H65A H 1.2347 0.2019 0.3661 0.116 Uiso 1 1 calc R U . . .
H65B H 1.1032 0.1700 0.3681 0.116 Uiso 1 1 calc R U . . .
C66 C 1.2678(10) 0.1438(4) 0.3360(5) 0.139(4) Uani 1 1 d . U . . .
H66A H 1.2192 0.1229 0.3134 0.209 Uiso 1 1 calc R U . . .
H66B H 1.2913 0.1292 0.3684 0.209 Uiso 1 1 calc R U . . .
H66C H 1.3538 0.1539 0.3195 0.209 Uiso 1 1 calc R U . . .
O1S O 0.5344(12) 1.0091(3) 0.2420(5) 0.179(4) Uani 0.53(3) 1 d D U P E 1
C1S C 0.521(5) 0.9676(8) 0.2137(10) 0.230(16) Uani 0.53(3) 1 d D U P E 1
H1SA H 0.4392 0.9506 0.2260 0.276 Uiso 0.53(3) 1 calc R U P E 1
H1SB H 0.6060 0.9494 0.2180 0.276 Uiso 0.53(3) 1 calc R U P E 1
C2S C 0.501(2) 0.9806(7) 0.1586(8) 0.262(9) Uani 0.53(3) 1 d D U P E 1
H2SA H 0.4908 0.9540 0.1376 0.392 Uiso 0.53(3) 1 calc R U P E 1
H2SB H 0.4162 0.9987 0.1552 0.392 Uiso 0.53(3) 1 calc R U P E 1
H2SC H 0.5820 0.9976 0.1472 0.392 Uiso 0.53(3) 1 calc R U P E 1
O1SA O 0.5344(12) 1.0091(3) 0.2420(5) 0.179(4) Uani 0.47(3) 1 d D U P E 2
C1SA C 0.427(3) 0.9994(17) 0.2061(11) 0.214(17) Uani 0.47(3) 1 d D U P E 2
H1SC H 0.3744 1.0264 0.1972 0.257 Uiso 0.47(3) 1 calc R U P E 2
H1SD H 0.3614 0.9775 0.2204 0.257 Uiso 0.47(3) 1 calc R U P E 2
C2SA C 0.501(2) 0.9806(7) 0.1586(8) 0.262(9) Uani 0.47(3) 1 d D U P E 2
H2SD H 0.4305 0.9733 0.1324 0.392 Uiso 0.47(3) 1 calc R U P E 2
H2SE H 0.5656 1.0027 0.1451 0.392 Uiso 0.47(3) 1 calc R U P E 2
H2SF H 0.5527 0.9539 0.1682 0.392 Uiso 0.47(3) 1 calc R U P E 2
C3S C 0.492(2) 1.0188(8) 0.2912(7) 0.287(11) Uani 1 1 d D U . . .
H3SA H 0.4609 0.9909 0.3072 0.345 Uiso 1 1 calc R U . E 1
H3SB H 0.4085 1.0381 0.2885 0.345 Uiso 1 1 calc R U . E 1
C4S C 0.5924(19) 1.0400(6) 0.3263(6) 0.221(7) Uani 1 1 d D U . . .
H4SA H 0.5481 1.0449 0.3595 0.332 Uiso 1 1 calc R U . . .
H4SB H 0.6743 1.0209 0.3308 0.332 Uiso 1 1 calc R U . . .
H4SC H 0.6217 1.0684 0.3120 0.332 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 C23 1.225(5) . ?
O2 C27 1.369(6) . ?
O2 C30 1.441(7) . ?
O3 C43 1.220(5) . ?
O4 C47 1.376(6) . ?
O4 C50 1.427(7) . ?
N1 C23 1.378(6) . ?
N1 C14 1.403(6) . ?
N1 H1N 0.8800 . ?
N2 C23 1.350(6) . ?
N2 C24 1.423(6) . ?
N2 H2N 0.8800 . ?
N3 C43 1.390(6) . ?
N3 C34 1.411(6) . ?
N3 H3N 0.8800 . ?
N4 C43 1.354(6) . ?
N4 C44 1.419(7) . ?
N4 H4N 0.8800 . ?
N5 C63 1.476(8) . ?
N5 C59 1.514(8) . ?
N5 C55 1.544(9) . ?
N5 C51 1.553(9) . ?
C1 C6 1.380(6) . ?
C1 C2 1.384(6) . ?
C1 H1A 0.9500 . ?
C2 C3 1.391(7) . ?
C2 C11 1.447(6) . ?
C3 C4 1.393(7) . ?
C3 H3B 0.9500 . ?
C4 C5 1.399(8) . ?
C4 C7 1.531(9) . ?
C5 C6 1.376(7) . ?
C5 H5A 0.9500 . ?
C6 C31 1.442(6) . ?
C7 C9 1.457(10) . ?
C7 C8 1.529(11) . ?
C7 C10 1.589(14) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.193(7) . ?
C12 C13 1.436(6) . ?
C13 C14 1.390(7) . ?
C13 C18 1.397(7) . ?
C14 C15 1.394(6) . ?
C15 C16 1.381(7) . ?
C15 H15A 0.9500 . ?
C16 C17 1.397(7) . ?
C16 H16A 0.9500 . ?
C17 C18 1.377(6) . ?
C17 C19 1.542(7) . ?
C18 H18A 0.9500 . ?
C19 C20 1.523(8) . ?
C19 C21 1.527(9) . ?
C19 C22 1.530(9) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C24 C25 1.374(7) . ?
C24 C29 1.393(7) . ?
C25 C26 1.397(7) . ?
C25 H25A 0.9500 . ?
C26 C27 1.376(7) . ?
C26 H26A 0.9500 . ?
C27 C28 1.391(7) . ?
C28 C29 1.367(7) . ?
C28 H28A 0.9500 . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.202(7) . ?
C32 C33 1.430(6) . ?
C33 C34 1.385(7) . ?
C33 C38 1.405(7) . ?
C34 C35 1.404(6) . ?
C35 C36 1.377(7) . ?
C35 H35A 0.9500 . ?
C36 C37 1.396(7) . ?
C36 H36A 0.9500 . ?
C37 C38 1.381(7) . ?
C37 C39 1.538(7) . ?
C38 H38A 0.9500 . ?
C39 C40 1.514(9) . ?
C39 C42 1.512(9) . ?
C39 C41 1.553(9) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C44 C49 1.384(7) . ?
C44 C45 1.396(7) . ?
C45 C46 1.389(7) . ?
C45 H45A 0.9500 . ?
C46 C47 1.382(7) . ?
C46 H46A 0.9500 . ?
C47 C48 1.396(7) . ?
C48 C49 1.382(7) . ?
C48 H48A 0.9500 . ?
C49 H49A 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 C52A 1.441(11) . ?
C51 C52 1.441(11) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C53 1.508(13) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.489(14) . ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C52A C53A 1.494(19) . ?
C52A H52C 0.9900 . ?
C52A H52D 0.9900 . ?
C53A C54A 1.50(2) . ?
C53A H53C 0.9900 . ?
C53A H53D 0.9900 . ?
C54A H54D 0.9800 . ?
C54A H54E 0.9800 . ?
C54A H54F 0.9800 . ?
C55 C56 1.470(11) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57A 1.445(16) . ?
C56 C57 1.445(16) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.440(19) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C57A C58A 1.412(15) . ?
C57A H57C 0.9900 . ?
C57A H57D 0.9900 . ?
C58A H58D 0.9800 . ?
C58A H58E 0.9800 . ?
C58A H58F 0.9800 . ?
C59 C60 1.477(9) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.498(10) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C62 1.428(12) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C63 C64 1.486(9) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.463(10) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C65 C66 1.429(12) . ?
C65 H65A 0.9900 . ?
C65 H65B 0.9900 . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
O1S C3S 1.383(13) . ?
O1S C1S 1.463(18) . ?
C1S C2S 1.502(18) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
O1SA C3S 1.383(13) . ?
O1SA C1SA 1.413(19) . ?
C1SA C2SA 1.539(18) . ?
C1SA H1SC 0.9900 . ?
C1SA H1SD 0.9900 . ?
C2SA H2SD 0.9800 . ?
C2SA H2SE 0.9800 . ?
C2SA H2SF 0.9800 . ?
C3S C4S 1.472(15) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 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
C27 O2 C30 116.1(4) . . ?
C47 O4 C50 117.2(4) . . ?
C23 N1 C14 125.0(4) . . ?
C23 N1 H1N 117.5 . . ?
C14 N1 H1N 117.5 . . ?
C23 N2 C24 125.1(4) . . ?
C23 N2 H2N 117.4 . . ?
C24 N2 H2N 117.4 . . ?
C43 N3 C34 123.0(4) . . ?
C43 N3 H3N 118.5 . . ?
C34 N3 H3N 118.5 . . ?
C43 N4 C44 125.2(4) . . ?
C43 N4 H4N 117.4 . . ?
C44 N4 H4N 117.4 . . ?
C63 N5 C59 114.6(6) . . ?
C63 N5 C55 110.7(5) . . ?
C59 N5 C55 107.8(6) . . ?
C63 N5 C51 107.2(5) . . ?
C59 N5 C51 107.8(5) . . ?
C55 N5 C51 108.5(6) . . ?
C6 C1 C2 119.5(4) . . ?
C6 C1 H1A 120.3 . . ?
C2 C1 H1A 120.3 . . ?
C1 C2 C3 119.7(4) . . ?
C1 C2 C11 119.9(4) . . ?
C3 C2 C11 120.3(4) . . ?
C2 C3 C4 121.7(5) . . ?
C2 C3 H3B 119.1 . . ?
C4 C3 H3B 119.1 . . ?
C3 C4 C5 116.9(5) . . ?
C3 C4 C7 121.0(6) . . ?
C5 C4 C7 122.1(5) . . ?
C6 C5 C4 121.7(5) . . ?
C6 C5 H5A 119.2 . . ?
C4 C5 H5A 119.2 . . ?
C5 C6 C1 120.5(4) . . ?
C5 C6 C31 118.7(4) . . ?
C1 C6 C31 120.8(4) . . ?
C9 C7 C4 113.8(6) . . ?
C9 C7 C8 112.7(8) . . ?
C4 C7 C8 109.8(7) . . ?
C9 C7 C10 104.1(8) . . ?
C4 C7 C10 109.1(8) . . ?
C8 C7 C10 106.9(8) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C2 178.6(6) . . ?
C11 C12 C13 178.8(6) . . ?
C14 C13 C18 119.7(4) . . ?
C14 C13 C12 120.4(4) . . ?
C18 C13 C12 119.9(4) . . ?
C13 C14 C15 118.6(4) . . ?
C13 C14 N1 119.6(4) . . ?
C15 C14 N1 121.7(4) . . ?
C16 C15 C14 120.5(5) . . ?
C16 C15 H15A 119.7 . . ?
C14 C15 H15A 119.7 . . ?
C15 C16 C17 121.6(4) . . ?
C15 C16 H16A 119.2 . . ?
C17 C16 H16A 119.2 . . ?
C18 C17 C16 117.1(5) . . ?
C18 C17 C19 123.1(5) . . ?
C16 C17 C19 119.8(4) . . ?
C17 C18 C13 122.4(5) . . ?
C17 C18 H18A 118.8 . . ?
C13 C18 H18A 118.8 . . ?
C20 C19 C21 109.4(6) . . ?
C20 C19 C22 108.0(5) . . ?
C21 C19 C22 109.1(5) . . ?
C20 C19 C17 112.3(4) . . ?
C21 C19 C17 109.9(5) . . ?
C22 C19 C17 108.1(5) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O1 C23 N2 124.0(4) . . ?
O1 C23 N1 123.0(4) . . ?
N2 C23 N1 112.9(4) . . ?
C25 C24 C29 118.4(5) . . ?
C25 C24 N2 123.1(5) . . ?
C29 C24 N2 118.5(4) . . ?
C24 C25 C26 121.4(5) . . ?
C24 C25 H25A 119.3 . . ?
C26 C25 H25A 119.3 . . ?
C27 C26 C25 119.1(5) . . ?
C27 C26 H26A 120.5 . . ?
C25 C26 H26A 120.5 . . ?
O2 C27 C26 125.3(5) . . ?
O2 C27 C28 114.5(4) . . ?
C26 C27 C28 120.1(5) . . ?
C29 C28 C27 119.9(5) . . ?
C29 C28 H28A 120.1 . . ?
C27 C28 H28A 120.1 . . ?
C28 C29 C24 121.1(5) . . ?
C28 C29 H29A 119.4 . . ?
C24 C29 H29A 119.4 . . ?
O2 C30 H30A 109.5 . . ?
O2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
O2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C6 174.8(6) . . ?
C31 C32 C33 177.9(5) . . ?
C34 C33 C38 119.4(4) . . ?
C34 C33 C32 121.9(4) . . ?
C38 C33 C32 118.6(4) . . ?
C33 C34 C35 118.6(5) . . ?
C33 C34 N3 119.5(4) . . ?
C35 C34 N3 121.9(4) . . ?
C36 C35 C34 120.3(5) . . ?
C36 C35 H35A 119.8 . . ?
C34 C35 H35A 119.8 . . ?
C35 C36 C37 122.4(4) . . ?
C35 C36 H36A 118.8 . . ?
C37 C36 H36A 118.8 . . ?
C38 C37 C36 116.4(5) . . ?
C38 C37 C39 123.4(5) . . ?
C36 C37 C39 120.2(4) . . ?
C37 C38 C33 122.8(5) . . ?
C37 C38 H38A 118.6 . . ?
C33 C38 H38A 118.6 . . ?
C40 C39 C42 109.4(6) . . ?
C40 C39 C37 109.8(5) . . ?
C42 C39 C37 112.3(5) . . ?
C40 C39 C41 109.0(5) . . ?
C42 C39 C41 108.5(6) . . ?
C37 C39 C41 107.8(5) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C39 C41 H41A 109.5 . . ?
C39 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C39 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O3 C43 N4 123.6(5) . . ?
O3 C43 N3 123.6(5) . . ?
N4 C43 N3 112.8(4) . . ?
C49 C44 C45 119.0(5) . . ?
C49 C44 N4 119.3(5) . . ?
C45 C44 N4 121.6(5) . . ?
C46 C45 C44 120.7(5) . . ?
C46 C45 H45A 119.6 . . ?
C44 C45 H45A 119.6 . . ?
C47 C46 C45 119.4(5) . . ?
C47 C46 H46A 120.3 . . ?
C45 C46 H46A 120.3 . . ?
O4 C47 C46 124.7(5) . . ?
O4 C47 C48 114.9(5) . . ?
C46 C47 C48 120.4(5) . . ?
C49 C48 C47 119.6(5) . . ?
C49 C48 H48A 120.2 . . ?
C47 C48 H48A 120.2 . . ?
C48 C49 C44 120.9(5) . . ?
C48 C49 H49A 119.6 . . ?
C44 C49 H49A 119.6 . . ?
O4 C50 H50A 109.5 . . ?
O4 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
O4 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52A C51 N5 118.1(7) . . ?
C52 C51 N5 118.1(7) . . ?
C52 C51 H51A 107.8 . . ?
N5 C51 H51A 107.8 . . ?
C52 C51 H51B 107.8 . . ?
N5 C51 H51B 107.8 . . ?
H51A C51 H51B 107.1 . . ?
C51 C52 C53 118.1(9) . . ?
C51 C52 H52A 107.8 . . ?
C53 C52 H52A 107.8 . . ?
C51 C52 H52B 107.8 . . ?
C53 C52 H52B 107.8 . . ?
H52A C52 H52B 107.1 . . ?
C54 C53 C52 112.5(12) . . ?
C54 C53 H53A 109.1 . . ?
C52 C53 H53A 109.1 . . ?
C54 C53 H53B 109.1 . . ?
C52 C53 H53B 109.1 . . ?
H53A C53 H53B 107.8 . . ?
C53 C54 H54A 109.5 . . ?
C53 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
C53 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C51 C52A C53A 118(2) . . ?
C51 C52A H52C 107.8 . . ?
C53A C52A H52C 107.8 . . ?
C51 C52A H52D 107.8 . . ?
C53A C52A H52D 107.8 . . ?
H52C C52A H52D 107.2 . . ?
C52A C53A C54A 119(3) . . ?
C52A C53A H53C 107.6 . . ?
C54A C53A H53C 107.6 . . ?
C52A C53A H53D 107.6 . . ?
C54A C53A H53D 107.6 . . ?
H53C C53A H53D 107.1 . . ?
C53A C54A H54D 109.5 . . ?
C53A C54A H54E 109.5 . . ?
H54D C54A H54E 109.5 . . ?
C53A C54A H54F 109.5 . . ?
H54D C54A H54F 109.5 . . ?
H54E C54A H54F 109.5 . . ?
C56 C55 N5 118.0(8) . . ?
C56 C55 H55A 107.8 . . ?
N5 C55 H55A 107.8 . . ?
C56 C55 H55B 107.8 . . ?
N5 C55 H55B 107.8 . . ?
H55A C55 H55B 107.2 . . ?
C55 C56 C57A 115.5(11) . . ?
C55 C56 C57 115.5(11) . . ?
C55 C56 H56A 108.4 . . ?
C57 C56 H56A 108.4 . . ?
C55 C56 H56B 108.4 . . ?
C57 C56 H56B 108.4 . . ?
H56A C56 H56B 107.5 . . ?
C58 C57 C56 159.9(16) . . ?
C58 C57 H57A 96.2 . . ?
C56 C57 H57A 96.2 . . ?
C58 C57 H57B 96.2 . . ?
C56 C57 H57B 96.2 . . ?
H57A C57 H57B 103.4 . . ?
C57 C58 H58A 109.5 . . ?
C57 C58 H58B 109.5 . . ?
H58A C58 H58B 109.5 . . ?
C57 C58 H58C 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C58A C57A C56 107.8(15) . . ?
C58A C57A H57C 110.2 . . ?
C56 C57A H57C 110.2 . . ?
C58A C57A H57D 110.2 . . ?
C56 C57A H57D 110.2 . . ?
H57C C57A H57D 108.5 . . ?
C57A C58A H58D 109.5 . . ?
C57A C58A H58E 109.5 . . ?
H58D C58A H58E 109.5 . . ?
C57A C58A H58F 109.5 . . ?
H58D C58A H58F 109.5 . . ?
H58E C58A H58F 109.5 . . ?
C60 C59 N5 117.2(6) . . ?
C60 C59 H59A 108.0 . . ?
N5 C59 H59A 108.0 . . ?
C60 C59 H59B 108.0 . . ?
N5 C59 H59B 108.0 . . ?
H59A C59 H59B 107.2 . . ?
C59 C60 C61 114.6(7) . . ?
C59 C60 H60A 108.6 . . ?
C61 C60 H60A 108.6 . . ?
C59 C60 H60B 108.6 . . ?
C61 C60 H60B 108.6 . . ?
H60A C60 H60B 107.6 . . ?
C62 C61 C60 115.6(8) . . ?
C62 C61 H61A 108.4 . . ?
C60 C61 H61A 108.4 . . ?
C62 C61 H61B 108.4 . . ?
C60 C61 H61B 108.4 . . ?
H61A C61 H61B 107.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
N5 C63 C64 116.0(6) . . ?
N5 C63 H63A 108.3 . . ?
C64 C63 H63A 108.3 . . ?
N5 C63 H63B 108.3 . . ?
C64 C63 H63B 108.3 . . ?
H63A C63 H63B 107.4 . . ?
C65 C64 C63 115.7(7) . . ?
C65 C64 H64A 108.4 . . ?
C63 C64 H64A 108.4 . . ?
C65 C64 H64B 108.4 . . ?
C63 C64 H64B 108.4 . . ?
H64A C64 H64B 107.4 . . ?
C66 C65 C64 123.0(9) . . ?
C66 C65 H65A 106.6 . . ?
C64 C65 H65A 106.6 . . ?
C66 C65 H65B 106.6 . . ?
C64 C65 H65B 106.6 . . ?
H65A C65 H65B 106.6 . . ?
C65 C66 H66A 109.5 . . ?
C65 C66 H66B 109.5 . . ?
H66A C66 H66B 109.5 . . ?
C65 C66 H66C 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C3S O1S C1S 128.7(19) . . ?
O1S C1S C2S 105.5(19) . . ?
O1S C1S H1SA 110.6 . . ?
C2S C1S H1SA 110.6 . . ?
O1S C1S H1SB 110.6 . . ?
C2S C1S H1SB 110.6 . . ?
H1SA C1S H1SB 108.8 . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
C3S O1SA C1SA 116.2(17) . . ?
O1SA C1SA C2SA 106(2) . . ?
O1SA C1SA H1SC 110.5 . . ?
C2SA C1SA H1SC 110.5 . . ?
O1SA C1SA H1SD 110.5 . . ?
C2SA C1SA H1SD 110.5 . . ?
H1SC C1SA H1SD 108.7 . . ?
C1SA C2SA H2SD 109.5 . . ?
C1SA C2SA H2SE 109.5 . . ?
H2SD C2SA H2SE 109.5 . . ?
C1SA C2SA H2SF 109.5 . . ?
H2SD C2SA H2SF 109.5 . . ?
H2SE C2SA H2SF 109.5 . . ?
O1SA C3S C4S 118.4(17) . . ?
O1S C3S C4S 118.4(17) . . ?
O1S C3S H3SA 107.7 . . ?
C4S C3S H3SA 107.7 . . ?
O1S C3S H3SB 107.7 . . ?
C4S C3S H3SB 107.7 . . ?
H3SA C3S H3SB 107.1 . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 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
C6 C1 C2 C3 2.2(8) . . . . ?
C6 C1 C2 C11 -179.9(5) . . . . ?
C1 C2 C3 C4 -1.1(11) . . . . ?
C11 C2 C3 C4 -179.0(7) . . . . ?
C2 C3 C4 C5 -1.0(12) . . . . ?
C2 C3 C4 C7 176.2(8) . . . . ?
C3 C4 C5 C6 2.0(12) . . . . ?
C7 C4 C5 C6 -175.2(8) . . . . ?
C4 C5 C6 C1 -0.9(10) . . . . ?
C4 C5 C6 C31 175.8(6) . . . . ?
C2 C1 C6 C5 -1.3(8) . . . . ?
C2 C1 C6 C31 -177.9(5) . . . . ?
C3 C4 C7 C9 173.7(9) . . . . ?
C5 C4 C7 C9 -9.2(14) . . . . ?
C3 C4 C7 C8 46.3(12) . . . . ?
C5 C4 C7 C8 -136.6(8) . . . . ?
C3 C4 C7 C10 -70.6(11) . . . . ?
C5 C4 C7 C10 106.5(9) . . . . ?
C18 C13 C14 C15 1.9(7) . . . . ?
C12 C13 C14 C15 -178.1(5) . . . . ?
C18 C13 C14 N1 -179.7(4) . . . . ?
C12 C13 C14 N1 0.3(7) . . . . ?
C23 N1 C14 C13 138.7(5) . . . . ?
C23 N1 C14 C15 -42.9(7) . . . . ?
C13 C14 C15 C16 -1.7(7) . . . . ?
N1 C14 C15 C16 179.9(4) . . . . ?
C14 C15 C16 C17 0.5(8) . . . . ?
C15 C16 C17 C18 0.6(8) . . . . ?
C15 C16 C17 C19 -179.9(5) . . . . ?
C16 C17 C18 C13 -0.5(8) . . . . ?
C19 C17 C18 C13 -179.9(5) . . . . ?
C14 C13 C18 C17 -0.8(8) . . . . ?
C12 C13 C18 C17 179.2(5) . . . . ?
C18 C17 C19 C20 -2.4(8) . . . . ?
C16 C17 C19 C20 178.1(6) . . . . ?
C18 C17 C19 C21 119.6(6) . . . . ?
C16 C17 C19 C21 -59.9(7) . . . . ?
C18 C17 C19 C22 -121.5(6) . . . . ?
C16 C17 C19 C22 59.1(7) . . . . ?
C24 N2 C23 O1 -5.1(9) . . . . ?
C24 N2 C23 N1 176.0(5) . . . . ?
C14 N1 C23 O1 7.7(8) . . . . ?
C14 N1 C23 N2 -173.5(4) . . . . ?
C23 N2 C24 C25 -46.5(8) . . . . ?
C23 N2 C24 C29 136.9(5) . . . . ?
C29 C24 C25 C26 0.5(8) . . . . ?
N2 C24 C25 C26 -176.1(5) . . . . ?
C24 C25 C26 C27 0.4(8) . . . . ?
C30 O2 C27 C26 -1.9(8) . . . . ?
C30 O2 C27 C28 180.0(5) . . . . ?
C25 C26 C27 O2 -178.4(5) . . . . ?
C25 C26 C27 C28 -0.4(8) . . . . ?
O2 C27 C28 C29 177.7(5) . . . . ?
C26 C27 C28 C29 -0.5(8) . . . . ?
C27 C28 C29 C24 1.4(8) . . . . ?
C25 C24 C29 C28 -1.4(8) . . . . ?
N2 C24 C29 C28 175.4(5) . . . . ?
C38 C33 C34 C35 3.9(7) . . . . ?
C32 C33 C34 C35 -179.3(5) . . . . ?
C38 C33 C34 N3 -177.3(4) . . . . ?
C32 C33 C34 N3 -0.5(7) . . . . ?
C43 N3 C34 C33 136.7(5) . . . . ?
C43 N3 C34 C35 -44.6(7) . . . . ?
C33 C34 C35 C36 -3.2(7) . . . . ?
N3 C34 C35 C36 178.1(5) . . . . ?
C34 C35 C36 C37 0.2(8) . . . . ?
C35 C36 C37 C38 2.1(8) . . . . ?
C35 C36 C37 C39 -176.1(5) . . . . ?
C36 C37 C38 C33 -1.3(8) . . . . ?
C39 C37 C38 C33 176.8(5) . . . . ?
C34 C33 C38 C37 -1.7(8) . . . . ?
C32 C33 C38 C37 -178.6(5) . . . . ?
C38 C37 C39 C40 125.1(6) . . . . ?
C36 C37 C39 C40 -57.0(7) . . . . ?
C38 C37 C39 C42 3.1(9) . . . . ?
C36 C37 C39 C42 -178.9(6) . . . . ?
C38 C37 C39 C41 -116.4(6) . . . . ?
C36 C37 C39 C41 61.6(7) . . . . ?
C44 N4 C43 O3 -5.3(9) . . . . ?
C44 N4 C43 N3 176.2(5) . . . . ?
C34 N3 C43 O3 7.3(8) . . . . ?
C34 N3 C43 N4 -174.1(4) . . . . ?
C43 N4 C44 C49 130.5(6) . . . . ?
C43 N4 C44 C45 -52.6(8) . . . . ?
C49 C44 C45 C46 -1.3(8) . . . . ?
N4 C44 C45 C46 -178.1(5) . . . . ?
C44 C45 C46 C47 0.4(8) . . . . ?
C50 O4 C47 C46 0.5(8) . . . . ?
C50 O4 C47 C48 -179.8(5) . . . . ?
C45 C46 C47 O4 -178.6(5) . . . . ?
C45 C46 C47 C48 1.6(8) . . . . ?
O4 C47 C48 C49 177.4(5) . . . . ?
C46 C47 C48 C49 -2.8(8) . . . . ?
C47 C48 C49 C44 2.0(8) . . . . ?
C45 C44 C49 C48 0.1(8) . . . . ?
N4 C44 C49 C48 177.0(5) . . . . ?
C63 N5 C51 C52A 60.6(10) . . . . ?
C59 N5 C51 C52A -175.4(8) . . . . ?
C55 N5 C51 C52A -58.9(10) . . . . ?
C63 N5 C51 C52 60.6(10) . . . . ?
C59 N5 C51 C52 -175.4(8) . . . . ?
C55 N5 C51 C52 -58.9(10) . . . . ?
N5 C51 C52 C53 168.3(9) . . . . ?
C51 C52 C53 C54 63.8(16) . . . . ?
N5 C51 C52A C53A -151.4(17) . . . . ?
C51 C52A C53A C54A -97(4) . . . . ?
C63 N5 C55 C56 -178.6(10) . . . . ?
C59 N5 C55 C56 55.3(12) . . . . ?
C51 N5 C55 C56 -61.2(12) . . . . ?
N5 C55 C56 C57A 179.6(11) . . . . ?
N5 C55 C56 C57 179.6(11) . . . . ?
C55 C56 C57 C58 -47(7) . . . . ?
C55 C56 C57A C58A -85.3(17) . . . . ?
C63 N5 C59 C60 46.8(8) . . . . ?
C55 N5 C59 C60 170.5(7) . . . . ?
C51 N5 C59 C60 -72.5(8) . . . . ?
N5 C59 C60 C61 177.2(6) . . . . ?
C59 C60 C61 C62 178.4(7) . . . . ?
C59 N5 C63 C64 53.3(8) . . . . ?
C55 N5 C63 C64 -68.8(9) . . . . ?
C51 N5 C63 C64 173.0(7) . . . . ?
N5 C63 C64 C65 178.2(7) . . . . ?
C63 C64 C65 C66 176.9(8) . . . . ?
C3S O1S C1S C2S 147(2) . . . . ?
C3S O1SA C1SA C2SA -168(2) . . . . ?
C1SA O1SA C3S C4S -164(3) . . . . ?
C1S O1S C3S C4S 131(3) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C26 H26A O3 0.95 2.49 3.423(6) 167.5 4_565
C46 H46A O1 0.95 2.48 3.405(6) 166.0 4_666
C60 H60A Se1 0.99 3.05 3.861(7) 140.2 .
N1 H1N Se1 0.88 3.33 4.074(4) 144.0 .
N3 H3N Se1 0.88 2.91 3.710(4) 151.4 .
N4 H4N Se1 0.88 2.52 3.398(4) 172.7 .
N2 H2N Se1 0.88 2.50 3.371(4) 170.2 .
C1 H1A Se1 0.95 2.83 3.769(5) 168.5 .

_refine_diff_density_max         1.061
_refine_diff_density_min         -0.814
_refine_diff_density_rms         0.076


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: THF Ether'
_chemical_properties_physical    Air-sensitive,Oxygen-sensitive
