# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2015

####################################################################### 
# 
# 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_MesPyBN
_audit_block_doi                 10.5517/cc1k2j49
_database_code_depnum_ccdc_archive 'CCDC 1432390'
_audit_update_record             
;
2015-10-21 deposited with the CCDC.
2015-11-16 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C22 H31 N3 O2'
_chemical_formula_moiety         'C22 H31 N3 O2'
_chemical_formula_weight         369.51
_chemical_melting_point          402

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   10.089(6)
_cell_length_b                   9.896(5)
_cell_length_c                   21.005(13)
_cell_angle_alpha                90.0000
_cell_angle_beta                 97.91(5)
_cell_angle_gamma                90.0000
_cell_volume                     2077(2)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    10157
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      27.11
_cell_measurement_temperature    90
#------------------------------------------------------------------------------
_exptl_crystal_description       platelet
_exptl_crystal_colour            red
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.05
_exptl_crystal_density_diffrn    1.181
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             800.00
_exptl_absorpt_coefficient_mu    0.076
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.973
_exptl_absorpt_correction_T_max  0.996

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      90
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            14149
_diffrn_reflns_av_R_equivalents  0.1158
_diffrn_reflns_theta_max         26.91
_diffrn_reflns_theta_full        26.92
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 0.990
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
Refinement was performed using all reflections. The weighted R-factor
(wR), goodness of fit (S) and R-factor (gt) are based on F, 
with F set to zero for negative F. The threshold expression of
F > 2.0 sigma(F) is used only for calculating R-factor (gt).
;
_reflns_number_total             4451
_reflns_number_gt                1664
_reflns_threshold_expression     F>2.0σ(F)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0510
_refine_ls_wR_factor_ref         0.0483
_refine_ls_number_restraints     ?
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_reflns         4451
_refine_ls_number_parameters     368
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w = 1/[0.0001Fo² + 1.0000σ(Fo²)]'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.039
_refine_diff_density_max         0.574
_refine_diff_density_min         -0.697
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.31087(17) 0.27975(18) 0.35013(11) 0.0620(8) Uani 1.0 4 d . . .
O2 O 0.80769(17) -0.18508(16) 0.43336(9) 0.0426(7) Uani 1.0 4 d . . .
N1 N 0.3382(2) 0.1525(2) 0.35391(10) 0.0344(8) Uani 1.0 4 d . . .
N2 N 0.6808(2) -0.1656(2) 0.42069(10) 0.0306(7) Uani 1.0 4 d . . .
N3 N 0.5082(2) -0.0087(2) 0.38610(10) 0.0281(7) Uani 1.0 4 d . . .
C1 C 0.4757(3) 0.1182(3) 0.36743(12) 0.0283(9) Uani 1.0 4 d . . .
C2 C 0.5673(3) 0.2216(3) 0.36107(13) 0.0285(9) Uani 1.0 4 d . . .
C3 C 0.7026(3) 0.1916(3) 0.37217(12) 0.0270(9) Uani 1.0 4 d . . .
C4 C 0.7404(3) 0.0605(3) 0.39172(12) 0.0271(9) Uani 1.0 4 d . . .
C5 C 0.6399(3) -0.0335(3) 0.39864(12) 0.0278(9) Uani 1.0 4 d . . .
C6 C 0.8060(3) 0.2960(3) 0.36418(13) 0.0275(9) Uani 1.0 4 d . . .
C7 C 0.8073(3) 0.3589(3) 0.30403(14) 0.0305(9) Uani 1.0 4 d . . .
C8 C 0.9065(3) 0.4548(3) 0.29683(16) 0.0330(10) Uani 1.0 4 d . . .
C9 C 1.0025(3) 0.4900(3) 0.34766(15) 0.0336(10) Uani 1.0 4 d . . .
C10 C 0.9982(3) 0.4279(3) 0.40697(15) 0.0320(10) Uani 1.0 4 d . . .
C11 C 0.9028(3) 0.3305(3) 0.41650(14) 0.0320(9) Uani 1.0 4 d . . .
C12 C 0.7068(4) 0.3255(3) 0.24544(16) 0.0367(11) Uani 1.0 4 d . . .
C13 C 1.1114(4) 0.5922(4) 0.3405(2) 0.0503(14) Uani 1.0 4 d . . .
C14 C 0.9045(4) 0.2678(4) 0.48283(15) 0.0349(11) Uani 1.0 4 d . . .
C15 C 0.2208(3) 0.0559(3) 0.34854(13) 0.0295(9) Uani 1.0 4 d . . .
C16 C 0.1913(4) 0.0243(4) 0.41611(17) 0.0485(13) Uani 1.0 4 d . . .
C17 C 0.2487(4) -0.0708(4) 0.31064(18) 0.0397(11) Uani 1.0 4 d . . .
C18 C 0.1031(4) 0.1307(4) 0.31132(18) 0.0417(12) Uani 1.0 4 d . . .
C19 C 0.5903(3) -0.2863(3) 0.42428(14) 0.0314(9) Uani 1.0 4 d . . .
C20 C 0.4784(4) -0.2543(4) 0.46389(19) 0.0459(13) Uani 1.0 4 d . . .
C21 C 0.5380(4) -0.3279(4) 0.35528(17) 0.0446(12) Uani 1.0 4 d . . .
C22 C 0.6771(4) -0.4011(4) 0.4571(2) 0.0495(13) Uani 1.0 4 d . . .
H1 H 0.534(2) 0.313(3) 0.3493(10) 0.027(7) Uiso 1.0 4 d . . .
H2 H 0.838(3) 0.031(3) 0.3990(11) 0.044(8) Uiso 1.0 4 d . . .
H3 H 0.904(2) 0.496(3) 0.2545(12) 0.037(8) Uiso 1.0 4 d . . .
H4 H 1.068(2) 0.452(2) 0.4439(11) 0.029(8) Uiso 1.0 4 d . . .
H5 H 0.613(3) 0.363(3) 0.2512(12) 0.048(9) Uiso 1.0 4 d . . .
H6 H 0.741(3) 0.356(3) 0.2064(14) 0.066(11) Uiso 1.0 4 d . . .
H7 H 0.691(3) 0.222(3) 0.2430(12) 0.052(9) Uiso 1.0 4 d . . .
H8 H 1.096(3) 0.628(3) 0.2972(13) 0.046(10) Uiso 1.0 4 d . . .
H9 H 1.099(3) 0.663(3) 0.3649(13) 0.051(11) Uiso 1.0 4 d . . .
H10 H 1.209(4) 0.548(4) 0.3458(18) 0.135(17) Uiso 1.0 4 d . . .
H11 H 0.815(3) 0.265(3) 0.4974(12) 0.055(10) Uiso 1.0 4 d . . .
H12 H 0.943(3) 0.158(3) 0.4823(12) 0.068(9) Uiso 1.0 4 d . . .
H13 H 0.964(3) 0.316(3) 0.5155(14) 0.062(10) Uiso 1.0 4 d . . .
H14 H 0.113(3) -0.045(3) 0.4123(12) 0.048(9) Uiso 1.0 4 d . . .
H15 H 0.270(3) -0.024(3) 0.4417(13) 0.053(10) Uiso 1.0 4 d . . .
H16 H 0.166(3) 0.101(3) 0.4397(14) 0.074(12) Uiso 1.0 4 d . . .
H17 H 0.286(3) -0.046(3) 0.2717(13) 0.047(9) Uiso 1.0 4 d . . .
H18 H 0.313(3) -0.134(3) 0.3384(13) 0.060(10) Uiso 1.0 4 d . . .
H19 H 0.156(3) -0.124(3) 0.3024(12) 0.051(9) Uiso 1.0 4 d . . .
H20 H 0.027(3) 0.063(3) 0.3057(12) 0.045(9) Uiso 1.0 4 d . . .
H21 H 0.076(3) 0.218(3) 0.3353(13) 0.068(10) Uiso 1.0 4 d . . .
H22 H 0.125(3) 0.151(3) 0.2671(13) 0.055(10) Uiso 1.0 4 d . . .
H23 H 0.429(3) -0.347(3) 0.4744(12) 0.055(9) Uiso 1.0 4 d . . .
H24 H 0.519(3) -0.222(3) 0.5070(15) 0.078(13) Uiso 1.0 4 d . . .
H25 H 0.417(3) -0.184(3) 0.4432(14) 0.066(10) Uiso 1.0 4 d . . .
H26 H 0.620(3) -0.362(3) 0.3350(13) 0.065(10) Uiso 1.0 4 d . . .
H27 H 0.469(3) -0.401(3) 0.3557(13) 0.063(10) Uiso 1.0 4 d . . .
H28 H 0.488(3) -0.251(3) 0.3324(13) 0.063(11) Uiso 1.0 4 d . . .
H29 H 0.759(3) -0.422(3) 0.4280(14) 0.086(12) Uiso 1.0 4 d . . .
H30 H 0.704(3) -0.382(3) 0.5016(13) 0.045(10) Uiso 1.0 4 d . . .
H31 H 0.607(3) -0.492(3) 0.4582(14) 0.089(11) Uiso 1.0 4 d . . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;

;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
O1 N1 1.289(3) yes . .
O2 N2 1.286(3) yes . .
N1 C1 1.418(4) yes . .
N1 C15 1.514(4) yes . .
N2 C5 1.429(4) yes . .
N2 C19 1.512(4) yes . .
N3 C1 1.343(4) yes . .
N3 C5 1.341(4) yes . .
C1 C2 1.398(4) yes . .
C2 C3 1.385(4) yes . .
C3 C4 1.398(4) yes . .
C3 C6 1.495(4) yes . .
C4 C5 1.398(4) yes . .
C6 C7 1.410(4) yes . .
C6 C11 1.408(4) yes . .
C7 C8 1.403(4) yes . .
C7 C12 1.519(5) yes . .
C8 C9 1.383(4) yes . .
C9 C10 1.395(5) yes . .
C9 C13 1.517(5) yes . .
C10 C11 1.396(4) yes . .
C11 C14 1.523(5) yes . .
C15 C16 1.522(5) yes . .
C15 C17 1.532(5) yes . .
C15 C18 1.521(4) yes . .
C19 C20 1.524(5) yes . .
C19 C21 1.529(5) yes . .
C19 C22 1.538(5) yes . .
C2 H1 0.99(3) no . .
C4 H2 1.02(3) no . .
C8 H3 0.98(3) no . .
C10 H4 1.00(2) no . .
C12 H5 1.04(3) no . .
C12 H6 0.98(3) no . .
C12 H7 1.04(3) no . .
C13 H8 0.97(3) no . .
C13 H9 0.89(3) no . .
C13 H10 1.07(4) no . .
C14 H11 0.99(3) no . .
C14 H12 1.15(3) no . .
C14 H13 0.97(3) no . .
C16 H14 1.04(3) no . .
C16 H15 1.01(3) no . .
C16 H16 0.96(3) no . .
C17 H17 0.97(3) no . .
C17 H18 1.03(3) no . .
C17 H19 1.07(3) no . .
C18 H20 1.01(3) no . .
C18 H21 1.06(3) no . .
C18 H22 1.01(3) no . .
C20 H23 1.08(3) no . .
C20 H24 0.99(3) no . .
C20 H25 0.99(3) no . .
C21 H26 1.03(3) no . .
C21 H27 1.01(3) no . .
C21 H28 1.00(3) no . .
C22 H29 1.11(3) no . .
C22 H30 0.96(3) no . .
C22 H31 1.15(3) no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O1 N1 C1 116.1(2) yes . . .
O1 N1 C15 117.00(19) yes . . .
C1 N1 C15 126.7(2) yes . . .
O2 N2 C5 116.0(2) yes . . .
O2 N2 C19 117.55(19) yes . . .
C5 N2 C19 126.1(2) yes . . .
C1 N3 C5 115.1(3) yes . . .
N1 C1 N3 118.4(3) yes . . .
N1 C1 C2 116.6(3) yes . . .
N3 C1 C2 125.0(3) yes . . .
C1 C2 C3 118.4(3) yes . . .
C2 C3 C4 118.2(3) yes . . .
C2 C3 C6 121.3(3) yes . . .
C4 C3 C6 120.5(3) yes . . .
C3 C4 C5 118.3(3) yes . . .
N2 C5 N3 117.7(3) yes . . .
N2 C5 C4 117.4(3) yes . . .
N3 C5 C4 124.9(3) yes . . .
C3 C6 C7 119.9(3) yes . . .
C3 C6 C11 120.0(3) yes . . .
C7 C6 C11 120.1(3) yes . . .
C6 C7 C8 119.3(3) yes . . .
C6 C7 C12 122.9(3) yes . . .
C8 C7 C12 117.8(3) yes . . .
C7 C8 C9 121.4(3) yes . . .
C8 C9 C10 118.3(3) yes . . .
C8 C9 C13 122.1(3) yes . . .
C10 C9 C13 119.6(3) yes . . .
C9 C10 C11 122.6(3) yes . . .
C6 C11 C10 118.2(3) yes . . .
C6 C11 C14 122.3(3) yes . . .
C10 C11 C14 119.4(3) yes . . .
N1 C15 C16 108.1(3) yes . . .
N1 C15 C17 111.0(3) yes . . .
N1 C15 C18 106.1(3) yes . . .
C16 C15 C17 113.0(3) yes . . .
C16 C15 C18 109.9(3) yes . . .
C17 C15 C18 108.5(3) yes . . .
N2 C19 C20 111.1(3) yes . . .
N2 C19 C21 107.3(3) yes . . .
N2 C19 C22 107.2(3) yes . . .
C20 C19 C21 112.9(3) yes . . .
C20 C19 C22 109.1(3) yes . . .
C21 C19 C22 109.0(3) yes . . .
C1 C2 H1 119.2(12) no . . .
C3 C2 H1 122.3(12) no . . .
C3 C4 H2 122.1(13) no . . .
C5 C4 H2 119.5(13) no . . .
C7 C8 H3 117.0(13) no . . .
C9 C8 H3 121.6(13) no . . .
C9 C10 H4 119.0(13) no . . .
C11 C10 H4 118.4(13) no . . .
C7 C12 H5 110.1(13) no . . .
C7 C12 H6 109.7(15) no . . .
C7 C12 H7 109.7(13) no . . .
H5 C12 H6 115(2) no . . .
H5 C12 H7 102.9(18) no . . .
H6 C12 H7 109(2) no . . .
C9 C13 H8 108.3(14) no . . .
C9 C13 H9 108.3(18) no . . .
C9 C13 H10 112.6(19) no . . .
H8 C13 H9 103(3) no . . .
H8 C13 H10 106(3) no . . .
H9 C13 H10 117(3) no . . .
C11 C14 H11 113.4(14) no . . .
C11 C14 H12 109.6(13) no . . .
C11 C14 H13 112.0(17) no . . .
H11 C14 H12 107.6(19) no . . .
H11 C14 H13 107(3) no . . .
H12 C14 H13 107.0(19) no . . .
C15 C16 H14 107.9(14) no . . .
C15 C16 H15 110.7(16) no . . .
C15 C16 H16 114.9(18) no . . .
H14 C16 H15 105(2) no . . .
H14 C16 H16 108(3) no . . .
H15 C16 H16 110(3) no . . .
C15 C17 H17 110.5(14) no . . .
C15 C17 H18 110.6(15) no . . .
C15 C17 H19 105.7(14) no . . .
H17 C17 H18 110(2) no . . .
H17 C17 H19 114.5(19) no . . .
H18 C17 H19 105.3(19) no . . .
C15 C18 H20 105.2(13) no . . .
C15 C18 H21 112.9(14) no . . .
C15 C18 H22 108.3(14) no . . .
H20 C18 H21 111(2) no . . .
H20 C18 H22 107(2) no . . .
H21 C18 H22 113(2) no . . .
C19 C20 H23 109.5(14) no . . .
C19 C20 H24 108.6(18) no . . .
C19 C20 H25 111.9(17) no . . .
H23 C20 H24 103(3) no . . .
H23 C20 H25 114(2) no . . .
H24 C20 H25 109(3) no . . .
C19 C21 H26 106.8(14) no . . .
C19 C21 H27 109.5(15) no . . .
C19 C21 H28 109.8(16) no . . .
H26 C21 H27 111(2) no . . .
H26 C21 H28 115(3) no . . .
H27 C21 H28 104(2) no . . .
C19 C22 H29 108.3(14) no . . .
C19 C22 H30 111.1(15) no . . .
C19 C22 H31 105.9(14) no . . .
H29 C22 H30 116(2) no . . .
H29 C22 H31 112(2) no . . .
H30 C22 H31 103(2) no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 N1 C1 N3 165.2(2) no . . . .
O1 N1 C1 C2 -13.8(4) no . . . .
O1 N1 C15 C16 -93.3(3) no . . . .
O1 N1 C15 C17 142.3(2) no . . . .
O1 N1 C15 C18 24.6(3) no . . . .
C1 N1 C15 C16 81.7(3) no . . . .
C1 N1 C15 C17 -42.8(3) no . . . .
C1 N1 C15 C18 -160.5(2) no . . . .
C15 N1 C1 N3 -9.8(4) no . . . .
C15 N1 C1 C2 171.2(2) no . . . .
O2 N2 C5 N3 -178.79(19) no . . . .
O2 N2 C5 C4 1.3(3) no . . . .
O2 N2 C19 C20 131.0(2) no . . . .
O2 N2 C19 C21 -105.2(3) no . . . .
O2 N2 C19 C22 11.8(3) no . . . .
C5 N2 C19 C20 -55.3(3) no . . . .
C5 N2 C19 C21 68.5(3) no . . . .
C5 N2 C19 C22 -174.5(2) no . . . .
C19 N2 C5 N3 7.4(4) no . . . .
C19 N2 C5 C4 -172.5(2) no . . . .
C1 N3 C5 N2 178.1(2) no . . . .
C1 N3 C5 C4 -2.0(4) no . . . .
C5 N3 C1 N1 -179.4(2) no . . . .
C5 N3 C1 C2 -0.5(4) no . . . .
N1 C1 C2 C3 -178.3(2) no . . . .
N3 C1 C2 C3 2.7(4) no . . . .
C1 C2 C3 C4 -2.6(4) no . . . .
C1 C2 C3 C6 178.0(2) no . . . .
C2 C3 C4 C5 0.4(4) no . . . .
C2 C3 C6 C7 -59.6(4) no . . . .
C2 C3 C6 C11 121.0(3) no . . . .
C4 C3 C6 C7 120.9(3) no . . . .
C4 C3 C6 C11 -58.4(4) no . . . .
C6 C3 C4 C5 179.8(2) no . . . .
C3 C4 C5 N2 -178.0(2) no . . . .
C3 C4 C5 N3 2.0(4) no . . . .
C3 C6 C7 C8 -178.7(2) no . . . .
C3 C6 C7 C12 -0.0(4) no . . . .
C3 C6 C11 C10 179.6(2) no . . . .
C3 C6 C11 C14 -1.9(4) no . . . .
C7 C6 C11 C10 0.2(4) no . . . .
C7 C6 C11 C14 178.8(2) no . . . .
C11 C6 C7 C8 0.6(4) no . . . .
C11 C6 C7 C12 179.3(2) no . . . .
C6 C7 C8 C9 -0.7(4) no . . . .
C12 C7 C8 C9 -179.4(3) no . . . .
C7 C8 C9 C10 -0.2(4) no . . . .
C7 C8 C9 C13 179.3(3) no . . . .
C8 C9 C10 C11 1.1(4) no . . . .
C13 C9 C10 C11 -178.4(3) no . . . .
C9 C10 C11 C6 -1.2(4) no . . . .
C9 C10 C11 C14 -179.7(3) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
O1 N3 3.503(3) no . .
O1 C2 2.629(4) no . .
O1 C16 3.198(5) no . .
O1 C18 2.601(4) no . .
O2 N3 3.512(3) no . .
O2 C4 2.640(4) no . .
O2 C20 3.536(5) no . .
O2 C21 3.296(5) no . .
O2 C22 2.595(4) no . .
N1 C5 3.570(4) no . .
N2 C1 3.576(4) no . .
N3 C3 2.831(4) no . .
N3 C15 2.968(4) no . .
N3 C16 3.359(5) no . .
N3 C17 2.933(4) no . .
N3 C19 2.949(4) no . .
N3 C20 2.967(5) no . .
N3 C21 3.247(5) no . .
C1 C4 2.711(4) no . .
C1 C16 3.309(5) no . .
C1 C17 3.068(5) no . .
C2 C5 2.715(4) no . .
C2 C7 3.153(5) no . .
C2 C11 3.591(4) no . .
C2 C12 3.143(5) no . .
C3 C12 2.979(5) no . .
C3 C14 2.970(5) no . .
C4 C7 3.593(4) no . .
C4 C11 3.140(4) no . .
C4 C14 3.121(5) no . .
C5 C20 3.150(5) no . .
C5 C21 3.181(5) no . .
C6 C9 2.815(4) no . .
C7 C10 2.776(4) no . .
C8 C11 2.803(5) no . .
O2 C14 3.286(4) no . 3_756
O2 C16 3.538(5) no . 3_656
C14 O2 3.286(4) no . 3_756
C16 O2 3.538(5) no . 3_656
O1 H1 2.28(2) no . .
O1 H16 3.09(3) no . .
O1 H20 3.59(3) no . .
O1 H21 2.43(3) no . .
O1 H22 2.70(3) no . .
O2 H2 2.29(3) no . .
O2 H24 3.50(3) no . .
O2 H26 3.14(3) no . .
O2 H29 2.40(3) no . .
O2 H30 2.71(3) no . .
N1 H1 2.55(2) no . .
N1 H14 3.35(3) no . .
N1 H15 2.70(3) no . .
N1 H16 2.72(3) no . .
N1 H17 2.62(3) no . .
N1 H18 2.86(3) no . .
N1 H19 3.39(3) no . .
N1 H20 3.28(3) no . .
N1 H21 2.70(3) no . .
N1 H22 2.62(3) no . .
N2 H2 2.59(3) no . .
N2 H23 3.42(3) no . .
N2 H24 2.66(4) no . .
N2 H25 2.77(3) no . .
N2 H26 2.66(3) no . .
N2 H27 3.33(3) no . .
N2 H28 2.64(3) no . .
N2 H29 2.66(3) no . .
N2 H30 2.72(3) no . .
N2 H31 3.43(3) no . .
N3 H1 3.30(3) no . .
N3 H2 3.33(3) no . .
N3 H15 2.82(3) no . .
N3 H17 3.08(3) no . .
N3 H18 2.42(3) no . .
N3 H24 3.30(3) no . .
N3 H25 2.37(3) no . .
N3 H28 2.65(3) no . .
C1 H15 3.10(3) no . .
C1 H17 3.05(3) no . .
C1 H18 3.00(3) no . .
C1 H25 3.48(3) no . .
C2 H2 3.33(3) no . .
C2 H5 2.79(3) no . .
C2 H7 2.93(3) no . .
C2 H11 3.56(3) no . .
C3 H5 3.08(3) no . .
C3 H7 2.72(3) no . .
C3 H11 2.81(3) no . .
C3 H12 3.13(3) no . .
C4 H1 3.30(2) no . .
C4 H7 3.48(3) no . .
C4 H11 3.02(3) no . .
C4 H12 2.77(3) no . .
C5 H18 3.51(3) no . .
C5 H24 3.31(3) no . .
C5 H25 2.96(3) no . .
C5 H26 3.51(3) no . .
C5 H28 2.89(3) no . .
C6 H1 2.73(2) no . .
C6 H2 2.73(3) no . .
C6 H3 3.29(3) no . .
C6 H4 3.31(2) no . .
C6 H5 2.93(3) no . .
C6 H6 3.34(3) no . .
C6 H7 2.75(3) no . .
C6 H11 2.80(3) no . .
C6 H12 3.00(3) no . .
C6 H13 3.36(3) no . .
C7 H1 3.07(3) no . .
C8 H4 3.29(3) no . .
C8 H5 3.12(3) no . .
C8 H6 2.54(3) no . .
C8 H7 3.26(3) no . .
C8 H8 2.57(3) no . .
C8 H9 3.05(3) no . .
C8 H10 3.22(4) no . .
C10 H3 3.28(3) no . .
C10 H8 3.29(3) no . .
C10 H9 2.74(3) no . .
C10 H10 2.88(4) no . .
C10 H11 3.26(3) no . .
C10 H12 3.19(3) no . .
C10 H13 2.60(3) no . .
C11 H2 3.05(3) no . .
C12 H1 2.98(3) no . .
C12 H3 2.60(3) no . .
C13 H3 2.74(3) no . .
C13 H4 2.67(3) no . .
C14 H2 2.95(3) no . .
C14 H4 2.66(3) no . .
C15 H25 3.52(3) no . .
C16 H17 3.37(3) no . .
C16 H18 2.68(3) no . .
C16 H19 2.79(3) no . .
C16 H20 2.69(3) no . .
C16 H21 2.71(3) no . .
C16 H22 3.35(3) no . .
C16 H25 3.07(3) no . .
C17 H14 2.70(3) no . .
C17 H15 2.77(3) no . .
C17 H16 3.40(3) no . .
C17 H20 2.59(3) no . .
C17 H21 3.42(3) no . .
C17 H22 2.62(3) no . .
C17 H25 3.25(3) no . .
C17 H28 2.99(3) no . .
C18 H14 2.73(3) no . .
C18 H15 3.38(3) no . .
C18 H16 2.70(3) no . .
C18 H17 2.75(3) no . .
C18 H18 3.37(3) no . .
C18 H19 2.59(3) no . .
C19 H18 3.46(3) no . .
C20 H15 3.10(3) no . .
C20 H18 3.15(3) no . .
C20 H26 3.40(3) no . .
C20 H27 2.69(3) no . .
C20 H28 2.78(3) no . .
C20 H29 3.45(3) no . .
C20 H30 2.63(3) no . .
C20 H31 2.70(3) no . .
C21 H18 2.95(3) no . .
C21 H23 2.87(3) no . .
C21 H24 3.38(4) no . .
C21 H25 2.75(3) no . .
C21 H29 2.69(3) no . .
C21 H30 3.33(3) no . .
C21 H31 2.72(3) no . .
C22 H23 2.63(3) no . .
C22 H24 2.69(3) no . .
C22 H25 3.37(3) no . .
C22 H26 2.58(3) no . .
C22 H27 2.78(3) no . .
C22 H28 3.36(3) no . .
H1 H5 2.36(4) no . .
H1 H7 3.05(4) no . .
H2 H11 3.14(4) no . .
H2 H12 2.29(4) no . .
H3 H5 3.21(4) no . .
H3 H6 2.28(4) no . .
H3 H7 3.45(4) no . .
H3 H8 2.40(3) no . .
H3 H9 3.28(4) no . .
H3 H10 3.43(4) no . .
H4 H8 3.59(4) no . .
H4 H9 2.72(4) no . .
H4 H10 2.83(5) no . .
H4 H11 3.46(4) no . .
H4 H12 3.31(4) no . .
H4 H13 2.37(4) no . .
H14 H18 2.85(4) no . .
H14 H19 2.53(4) no . .
H14 H20 2.53(4) no . .
H14 H21 3.06(4) no . .
H14 H25 3.34(4) no . .
H15 H18 2.52(4) no . .
H15 H19 3.15(4) no . .
H15 H20 3.60(4) no . .
H15 H23 3.60(4) no . .
H15 H24 3.34(4) no . .
H15 H25 2.17(4) no . .
H16 H20 2.99(4) no . .
H16 H21 2.54(4) no . .
H17 H20 3.00(4) no . .
H17 H22 2.53(4) no . .
H17 H28 3.03(4) no . .
H18 H20 3.47(4) no . .
H18 H25 2.36(4) no . .
H18 H27 3.07(4) no . .
H18 H28 2.13(4) no . .
H19 H20 2.27(4) no . .
H19 H21 3.57(4) no . .
H19 H22 2.83(4) no . .
H19 H28 3.55(4) no . .
H23 H27 2.64(4) no . .
H23 H28 3.26(4) no . .
H23 H30 2.77(4) no . .
H23 H31 2.36(4) no . .
H24 H30 2.46(4) no . .
H24 H31 3.03(5) no . .
H25 H27 2.92(4) no . .
H25 H28 2.62(4) no . .
H25 H30 3.57(4) no . .
H25 H31 3.59(4) no . .
H26 H29 2.32(4) no . .
H26 H30 3.49(4) no . .
H26 H31 2.91(4) no . .
H27 H29 3.11(4) no . .
H27 H31 2.56(4) no . .
H28 H29 3.59(4) no . .
O1 H10 2.84(4) no . 1_455
O1 H17 3.13(3) no . 2_555
O1 H19 3.40(3) no . 2_555
O1 H24 3.29(3) no . 3_656
O1 H27 3.53(3) no . 1_565
O1 H30 3.30(3) no . 3_656
O2 H6 2.94(3) no . 2_645
O2 H12 2.88(3) no . 3_756
O2 H13 2.73(3) no . 3_756
O2 H14 3.46(3) no . 1_655
O2 H15 3.51(3) no . 3_656
O2 H16 2.77(3) no . 3_656
N1 H8 3.34(3) no . 2_645
N1 H24 3.15(3) no . 3_656
N2 H6 2.89(3) no . 2_645
N2 H15 3.43(3) no . 3_656
N2 H16 3.19(3) no . 3_656
N3 H3 3.20(3) no . 2_645
N3 H24 3.24(3) no . 3_656
C1 H3 3.22(3) no . 2_645
C1 H8 3.43(3) no . 2_645
C1 H24 2.83(3) no . 3_656
C2 H3 3.34(3) no . 2_645
C2 H24 3.02(4) no . 3_656
C2 H31 3.48(3) no . 1_565
C3 H3 3.35(3) no . 2_645
C4 H3 3.28(3) no . 2_645
C4 H6 2.91(3) no . 2_645
C4 H15 3.53(3) no . 3_656
C5 H3 3.20(3) no . 2_645
C5 H6 2.87(3) no . 2_645
C5 H15 3.40(3) no . 3_656
C6 H20 3.55(3) no . 1_655
C6 H21 2.97(3) no . 1_655
C6 H29 3.16(3) no . 1_565
C7 H21 3.04(3) no . 1_655
C7 H26 3.46(3) no . 1_565
C7 H29 3.47(3) no . 1_565
C8 H7 2.91(3) no . 2_655
C8 H17 3.60(3) no . 2_655
C8 H21 2.95(3) no . 1_655
C8 H26 3.60(3) no . 1_565
C8 H29 3.52(3) no . 1_565
C9 H7 3.42(3) no . 2_655
C9 H13 3.43(3) no . 3_766
C9 H17 3.53(3) no . 2_655
C9 H21 2.81(3) no . 1_655
C9 H29 3.28(3) no . 1_565
C10 H4 3.50(3) no . 3_766
C10 H13 3.01(3) no . 3_766
C10 H21 2.74(3) no . 1_655
C10 H29 2.92(3) no . 1_565
C10 H30 3.37(3) no . 3_756
C11 H16 3.48(3) no . 1_655
C11 H21 2.83(3) no . 1_655
C11 H29 2.87(3) no . 1_565
C12 H3 3.45(3) no . 2_645
C12 H20 3.40(3) no . 2_555
C12 H26 3.19(3) no . 2_655
C13 H7 3.55(3) no . 2_655
C13 H13 3.34(3) no . 3_766
C13 H17 3.03(3) no . 2_655
C13 H18 3.39(3) no . 1_665
C13 H19 2.97(3) no . 1_665
C13 H27 3.58(3) no . 1_665
C14 H4 3.17(2) no . 3_766
C14 H9 3.28(3) no . 3_766
C14 H14 3.14(3) no . 3_656
C14 H15 3.49(3) no . 3_656
C14 H16 3.34(3) no . 1_655
C14 H29 3.52(3) no . 1_565
C16 H2 3.53(3) no . 1_455
C16 H11 3.40(3) no . 3_656
C16 H12 3.30(3) no . 1_455
C16 H12 3.23(3) no . 3_656
C17 H8 3.35(3) no . 1_445
C17 H8 3.53(3) no . 2_645
C17 H9 3.31(3) no . 1_445
C17 H10 3.57(4) no . 2_645
C17 H22 3.53(3) no . 2_545
C18 H2 3.59(3) no . 1_455
C18 H5 3.57(3) no . 2_545
C18 H26 3.55(3) no . 2_555
C18 H27 3.50(3) no . 2_555
C18 H28 3.25(3) no . 2_555
C20 H11 3.18(3) no . 3_656
C20 H31 3.18(3) no . 3_646
C21 H1 3.55(3) no . 1_545
C21 H6 3.28(3) no . 2_645
C21 H10 3.52(4) no . 1_445
C21 H20 3.52(3) no . 2_545
C21 H22 2.86(3) no . 2_545
C22 H4 3.12(2) no . 3_756
C22 H23 3.14(3) no . 3_646
H1 C21 3.55(3) no . 1_565
H1 H19 3.54(3) no . 2_555
H1 H24 3.26(4) no . 3_656
H1 H26 3.35(4) no . 1_565
H1 H27 2.91(4) no . 1_565
H1 H31 3.01(4) no . 1_565
H2 C16 3.53(3) no . 1_655
H2 C18 3.59(3) no . 1_655
H2 H6 2.84(4) no . 2_645
H2 H14 2.85(4) no . 1_655
H2 H16 3.37(4) no . 1_655
H2 H20 2.94(4) no . 1_655
H2 H21 3.45(4) no . 1_655
H3 N3 3.20(3) no . 2_655
H3 C1 3.22(3) no . 2_655
H3 C2 3.34(3) no . 2_655
H3 C3 3.35(3) no . 2_655
H3 C4 3.28(3) no . 2_655
H3 C5 3.20(3) no . 2_655
H3 C12 3.45(3) no . 2_655
H3 H7 2.44(4) no . 2_655
H3 H17 3.28(4) no . 2_655
H3 H21 3.55(4) no . 1_655
H3 H28 3.33(4) no . 2_655
H4 C10 3.50(3) no . 3_766
H4 C14 3.17(2) no . 3_766
H4 C22 3.12(2) no . 3_756
H4 H4 3.03(4) no . 3_766
H4 H11 3.22(3) no . 3_766
H4 H13 2.49(4) no . 3_766
H4 H21 3.26(4) no . 1_655
H4 H29 3.33(4) no . 1_565
H4 H29 3.02(4) no . 3_756
H4 H30 2.53(3) no . 3_756
H5 C18 3.57(3) no . 2_555
H5 H8 3.21(4) no . 2_645
H5 H19 2.80(4) no . 2_555
H5 H20 2.63(4) no . 2_555
H5 H26 3.24(4) no . 1_565
H6 O2 2.94(3) no . 2_655
H6 N2 2.89(3) no . 2_655
H6 C4 2.91(3) no . 2_655
H6 C5 2.87(3) no . 2_655
H6 C21 3.28(3) no . 2_655
H6 H2 2.84(4) no . 2_655
H6 H20 3.38(4) no . 2_555
H6 H26 2.78(4) no . 2_655
H6 H28 3.14(4) no . 2_655
H7 C8 2.91(3) no . 2_645
H7 C9 3.42(3) no . 2_645
H7 C13 3.55(3) no . 2_645
H7 H3 2.44(4) no . 2_645
H7 H8 3.05(4) no . 2_645
H7 H9 3.50(4) no . 2_645
H7 H26 2.81(4) no . 2_655
H8 N1 3.34(3) no . 2_655
H8 C1 3.43(3) no . 2_655
H8 C17 3.35(3) no . 1_665
H8 C17 3.53(3) no . 2_655
H8 H5 3.21(4) no . 2_655
H8 H7 3.05(4) no . 2_655
H8 H17 2.64(4) no . 2_655
H8 H18 3.25(4) no . 1_665
H8 H19 2.52(4) no . 1_665
H8 H22 3.29(4) no . 2_655
H9 C14 3.28(3) no . 3_766
H9 C17 3.31(3) no . 1_665
H9 H7 3.50(4) no . 2_655
H9 H11 2.99(4) no . 3_766
H9 H13 2.68(4) no . 3_766
H9 H14 3.05(4) no . 1_665
H9 H18 3.05(4) no . 1_665
H9 H19 2.58(4) no . 1_665
H10 O1 2.84(4) no . 1_655
H10 C17 3.57(4) no . 2_655
H10 C21 3.52(4) no . 1_665
H10 H17 2.65(5) no . 2_655
H10 H18 3.33(5) no . 1_665
H10 H19 3.39(4) no . 1_665
H10 H21 3.52(5) no . 1_655
H10 H22 3.25(5) no . 2_655
H10 H23 3.42(4) no . 1_665
H10 H27 2.65(5) no . 1_665
H10 H28 3.49(5) no . 1_665
H11 C16 3.40(3) no . 3_656
H11 C20 3.18(3) no . 3_656
H11 H4 3.22(3) no . 3_766
H11 H9 2.99(4) no . 3_766
H11 H14 2.91(4) no . 3_656
H11 H15 2.89(4) no . 3_656
H11 H23 2.73(4) no . 3_656
H11 H24 3.38(4) no . 3_656
H11 H25 2.91(4) no . 3_656
H11 H29 3.43(4) no . 1_565
H11 H31 3.22(4) no . 1_565
H12 O2 2.88(3) no . 3_756
H12 C16 3.30(3) no . 1_655
H12 C16 3.23(3) no . 3_656
H12 H12 3.38(4) no . 3_756
H12 H14 3.14(4) no . 1_655
H12 H14 2.61(4) no . 3_656
H12 H15 3.14(4) no . 3_656
H12 H16 2.60(4) no . 1_655
H12 H16 3.31(4) no . 3_656
H12 H21 3.58(4) no . 1_655
H13 O2 2.73(3) no . 3_756
H13 C9 3.43(3) no . 3_766
H13 C10 3.01(3) no . 3_766
H13 C13 3.34(3) no . 3_766
H13 H4 2.49(4) no . 3_766
H13 H9 2.68(4) no . 3_766
H13 H14 3.23(4) no . 3_656
H13 H16 3.48(4) no . 1_655
H13 H29 3.07(4) no . 3_756
H13 H30 3.48(4) no . 3_756
H14 O2 3.46(3) no . 1_455
H14 C14 3.14(3) no . 3_656
H14 H2 2.85(4) no . 1_455
H14 H9 3.05(4) no . 1_445
H14 H11 2.91(4) no . 3_656
H14 H12 3.14(4) no . 1_455
H14 H12 2.61(4) no . 3_656
H14 H13 3.23(4) no . 3_656
H15 O2 3.51(3) no . 3_656
H15 N2 3.43(3) no . 3_656
H15 C4 3.53(3) no . 3_656
H15 C5 3.40(3) no . 3_656
H15 C14 3.49(3) no . 3_656
H15 H11 2.89(4) no . 3_656
H15 H12 3.14(4) no . 3_656
H15 H24 3.32(4) no . 3_656
H16 O2 2.77(3) no . 3_656
H16 N2 3.19(3) no . 3_656
H16 C11 3.48(3) no . 1_455
H16 C14 3.34(3) no . 1_455
H16 H2 3.37(4) no . 1_455
H16 H12 2.60(4) no . 1_455
H16 H12 3.31(4) no . 3_656
H16 H13 3.48(4) no . 1_455
H16 H24 3.44(4) no . 3_656
H16 H30 3.25(4) no . 3_656
H17 O1 3.13(3) no . 2_545
H17 C8 3.60(3) no . 2_645
H17 C9 3.53(3) no . 2_645
H17 C13 3.03(3) no . 2_645
H17 H3 3.28(4) no . 2_645
H17 H8 2.64(4) no . 2_645
H17 H10 2.65(5) no . 2_645
H17 H22 3.26(4) no . 2_545
H18 C13 3.39(3) no . 1_445
H18 H8 3.25(4) no . 1_445
H18 H9 3.05(4) no . 1_445
H18 H10 3.33(5) no . 1_445
H18 H22 3.19(4) no . 2_545
H19 O1 3.40(3) no . 2_545
H19 C13 2.97(3) no . 1_445
H19 H1 3.54(3) no . 2_545
H19 H5 2.80(4) no . 2_545
H19 H8 2.52(4) no . 1_445
H19 H9 2.58(4) no . 1_445
H19 H10 3.39(4) no . 1_445
H19 H22 3.58(4) no . 2_545
H20 C6 3.55(3) no . 1_455
H20 C12 3.40(3) no . 2_545
H20 C21 3.52(3) no . 2_555
H20 H2 2.94(4) no . 1_455
H20 H5 2.63(4) no . 2_545
H20 H6 3.38(4) no . 2_545
H20 H26 3.20(4) no . 2_555
H20 H27 3.41(4) no . 2_555
H20 H28 3.42(4) no . 2_555
H21 C6 2.97(3) no . 1_455
H21 C7 3.04(3) no . 1_455
H21 C8 2.95(3) no . 1_455
H21 C9 2.81(3) no . 1_455
H21 C10 2.74(3) no . 1_455
H21 C11 2.83(3) no . 1_455
H21 H2 3.45(4) no . 1_455
H21 H3 3.55(4) no . 1_455
H21 H4 3.26(4) no . 1_455
H21 H10 3.52(5) no . 1_455
H21 H12 3.58(4) no . 1_455
H21 H28 3.51(4) no . 2_555
H22 C17 3.53(3) no . 2_555
H22 C21 2.86(3) no . 2_555
H22 H8 3.29(4) no . 2_645
H22 H10 3.25(5) no . 2_645
H22 H17 3.26(4) no . 2_555
H22 H18 3.19(4) no . 2_555
H22 H19 3.58(4) no . 2_555
H22 H26 3.04(4) no . 2_555
H22 H27 2.67(4) no . 2_555
H22 H28 2.44(4) no . 2_555
H23 C22 3.14(3) no . 3_646
H23 H10 3.42(4) no . 1_445
H23 H11 2.73(4) no . 3_656
H23 H23 3.46(4) no . 3_646
H23 H30 3.07(4) no . 3_646
H23 H31 2.20(4) no . 3_646
H24 O1 3.29(3) no . 3_656
H24 N1 3.15(3) no . 3_656
H24 N3 3.24(3) no . 3_656
H24 C1 2.83(3) no . 3_656
H24 C2 3.02(4) no . 3_656
H24 H1 3.26(4) no . 3_656
H24 H11 3.38(4) no . 3_656
H24 H15 3.32(4) no . 3_656
H24 H16 3.44(4) no . 3_656
H24 H31 3.22(5) no . 3_646
H25 H11 2.91(4) no . 3_656
H26 C7 3.46(3) no . 1_545
H26 C8 3.60(3) no . 1_545
H26 C12 3.19(3) no . 2_645
H26 C18 3.55(3) no . 2_545
H26 H1 3.35(4) no . 1_545
H26 H5 3.24(4) no . 1_545
H26 H6 2.78(4) no . 2_645
H26 H7 2.81(4) no . 2_645
H26 H20 3.20(4) no . 2_545
H26 H22 3.04(4) no . 2_545
H27 O1 3.53(3) no . 1_545
H27 C13 3.58(3) no . 1_445
H27 C18 3.50(3) no . 2_545
H27 H1 2.91(4) no . 1_545
H27 H10 2.65(5) no . 1_445
H27 H20 3.41(4) no . 2_545
H27 H22 2.67(4) no . 2_545
H28 C18 3.25(3) no . 2_545
H28 H3 3.33(4) no . 2_645
H28 H6 3.14(4) no . 2_645
H28 H10 3.49(5) no . 1_445
H28 H20 3.42(4) no . 2_545
H28 H21 3.51(4) no . 2_545
H28 H22 2.44(4) no . 2_545
H29 C6 3.16(3) no . 1_545
H29 C7 3.47(3) no . 1_545
H29 C8 3.52(3) no . 1_545
H29 C9 3.28(3) no . 1_545
H29 C10 2.92(3) no . 1_545
H29 C11 2.87(3) no . 1_545
H29 C14 3.52(3) no . 1_545
H29 H4 3.33(4) no . 1_545
H29 H4 3.02(4) no . 3_756
H29 H11 3.43(4) no . 1_545
H29 H13 3.07(4) no . 3_756
H30 O1 3.30(3) no . 3_656
H30 C10 3.37(3) no . 3_756
H30 H4 2.53(3) no . 3_756
H30 H13 3.48(4) no . 3_756
H30 H16 3.25(4) no . 3_656
H30 H23 3.07(4) no . 3_646
H30 H31 3.58(4) no . 3_646
H31 C2 3.48(3) no . 1_545
H31 C20 3.18(3) no . 3_646
H31 H1 3.01(4) no . 1_545
H31 H11 3.22(4) no . 1_545
H31 H23 2.20(4) no . 3_646
H31 H24 3.22(5) no . 3_646
H31 H30 3.58(4) no . 3_646
H31 H31 2.97(5) no . 3_646

#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        MesPyBN
_chemical_name_common            'mesitylpyridinediyl bisnitroxide '
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: hexane'
_exptl_crystal_preparation       'Magnetic properties'
####################################################################### 
# 
# 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_Y_hfac3_MesPyBN
_audit_block_doi                 10.5517/cc1k2j5b
_database_code_depnum_ccdc_archive 'CCDC 1432391'
_audit_update_record             
;
2015-10-21 deposited with the CCDC.
2015-11-16 downloaded from the CCDC.
;

#==============================================================================
# CHEMICAL DATA

_chemical_formula_sum            'C37 H34 F18 N3 O8 Y'
_chemical_formula_moiety         'C37 H34 F18 N3 O8 Y'
_chemical_formula_weight         1079.57
_chemical_melting_point          411

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   11.7495(9)
_cell_length_b                   29.1245(18)
_cell_length_c                   12.9481(10)
_cell_angle_alpha                90.0000
_cell_angle_beta                 91.279(5)
_cell_angle_gamma                90.0000
_cell_volume                     4429.7(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    46102
_cell_measurement_theta_min      3.13
_cell_measurement_theta_max      28.02
_cell_measurement_temperature    100
#------------------------------------------------------------------------------
_exptl_crystal_description       Block
_exptl_crystal_colour            Orange
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.120
_exptl_crystal_density_diffrn    1.619
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2168.00
_exptl_absorpt_coefficient_mu    1.446
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_correction_T_min  0.664
_exptl_absorpt_correction_T_max  0.841

#==============================================================================
# EXPERIMENTAL DATA

_diffrn_ambient_temperature      100
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_measurement_device_type  'Rigaku Saturn70'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 29.412
_diffrn_reflns_number            61642
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_full        27.48
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -37
_diffrn_reflns_limit_k_max       37
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

#==============================================================================
# REFINEMENT DATA

_refine_special_details          
;
Refinement was performed using all reflections. The weighted R-factor
(wR), goodness of fit (S) and R-factor (gt) are based on F, 
with F set to zero for negative F. The threshold expression of
F > 2.0 sigma(F) is used only for calculating R-factor (gt).
;
_reflns_number_total             10146
_reflns_number_gt                7945
_reflns_threshold_expression     F>2.0σ(F)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_gt           0.0515
_refine_ls_wR_factor_ref         0.0629
_refine_ls_number_restraints     ?
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         10146
_refine_ls_number_parameters     639
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w = 1/[0.0010Fo² + 2.0000σ(Fo²)]'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.000
_refine_diff_density_max         1.030
_refine_diff_density_min         -0.727
_refine_ls_extinction_method     
'Larson (1970) Crystallographic Computing eq. 22'
_refine_ls_extinction_coef       461(56)

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
F F 0.017 0.010
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Y Y -2.796 3.567
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

#==============================================================================
# ATOMIC COORDINATES AND THERMAL PARAMETERS

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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 1.04483(2) 0.161700(10) 0.46073(2) 0.01487(8) Uani 1.0 4 d . . .
F1 F 0.61347(16) 0.24119(7) 0.54690(18) 0.0534(7) Uani 1.0 4 d . . .
F2 F 0.66218(15) 0.17921(7) 0.62662(14) 0.0407(6) Uani 1.0 4 d . . .
F3 F 0.63281(15) 0.17854(8) 0.46311(16) 0.0504(7) Uani 1.0 4 d . . .
F4 F 0.9524(3) 0.34544(7) 0.53718(17) 0.0717(9) Uani 1.0 4 d . . .
F5 F 1.08515(18) 0.32503(7) 0.4436(2) 0.0664(8) Uani 1.0 4 d . . .
F6 F 0.9226(3) 0.33470(7) 0.3786(2) 0.0794(9) Uani 1.0 4 d . . .
F7 F 1.22784(17) 0.09708(6) 0.07914(13) 0.0439(6) Uani 1.0 4 d . . .
F8 F 1.04854(17) 0.09972(7) 0.10281(15) 0.0519(7) Uani 1.0 4 d . . .
F9 F 1.15176(19) 0.04930(6) 0.18045(14) 0.0437(6) Uani 1.0 4 d . . .
F10 F 1.41301(15) 0.23115(7) 0.39333(14) 0.0422(6) Uani 1.0 4 d . . .
F11 F 1.31820(17) 0.26904(6) 0.27954(18) 0.0533(7) Uani 1.0 4 d . . .
F12 F 1.43207(16) 0.21608(7) 0.23306(15) 0.0469(6) Uani 1.0 4 d . . .
F13 F 1.10339(17) 0.20842(6) 0.83662(14) 0.0418(6) Uani 1.0 4 d . . .
F14 F 0.99365(17) 0.15066(8) 0.83268(15) 0.0522(7) Uani 1.0 4 d . . .
F15 F 1.16533(19) 0.14414(7) 0.89020(13) 0.0522(7) Uani 1.0 4 d . . .
F16 F 1.44854(14) 0.11589(6) 0.52383(14) 0.0384(6) Uani 1.0 4 d . . .
F17 F 1.37059(16) 0.05044(6) 0.53732(19) 0.0547(7) Uani 1.0 4 d . . .
F18 F 1.43781(16) 0.08454(8) 0.67146(15) 0.0580(7) Uani 1.0 4 d . . .
O1 O 0.98724(15) 0.09120(6) 0.53893(14) 0.0181(5) Uani 1.0 4 d . . .
O2 O 0.95191(15) 0.19447(6) 0.30874(14) 0.0202(5) Uani 1.0 4 d . . .
O3 O 0.86361(15) 0.17827(6) 0.52848(14) 0.0197(5) Uani 1.0 4 d . . .
O4 O 1.03065(15) 0.24138(6) 0.48081(14) 0.0192(5) Uani 1.0 4 d . . .
O5 O 1.09936(15) 0.11792(6) 0.31465(14) 0.0201(5) Uani 1.0 4 d . . .
O6 O 1.20037(15) 0.19895(6) 0.38979(14) 0.0207(6) Uani 1.0 4 d . . .
O7 O 1.21472(15) 0.12224(6) 0.51116(14) 0.0212(6) Uani 1.0 4 d . . .
O8 O 1.07467(16) 0.17144(6) 0.63874(14) 0.0204(5) Uani 1.0 4 d . . .
N1 N 0.89263(18) 0.07068(7) 0.51597(17) 0.0176(6) Uani 1.0 4 d . . .
N2 N 0.87360(18) 0.17504(7) 0.25249(17) 0.0173(6) Uani 1.0 4 d . . .
N3 N 0.88203(18) 0.11820(7) 0.37505(16) 0.0158(6) Uani 1.0 4 d . . .
C1 C 0.8460(3) 0.07909(9) 0.4163(2) 0.0166(7) Uani 1.0 4 d . . .
C2 C 0.7701(3) 0.04937(9) 0.3654(2) 0.0185(7) Uani 1.0 4 d . . .
C3 C 0.7285(3) 0.06194(9) 0.2681(2) 0.0188(7) Uani 1.0 4 d . . .
C4 C 0.7615(3) 0.10337(9) 0.2265(2) 0.0188(7) Uani 1.0 4 d . . .
C5 C 0.8377(3) 0.13099(9) 0.2836(2) 0.0175(7) Uani 1.0 4 d . . .
C6 C 0.6449(3) 0.03133(9) 0.2138(2) 0.0191(8) Uani 1.0 4 d . . .
C7 C 0.5293(3) 0.04057(9) 0.2218(2) 0.0207(8) Uani 1.0 4 d . . .
C8 C 0.4522(3) 0.01051(10) 0.1729(2) 0.0242(8) Uani 1.0 4 d . . .
C9 C 0.4862(3) -0.02708(9) 0.1183(2) 0.0229(8) Uani 1.0 4 d . . .
C10 C 0.6022(3) -0.03515(9) 0.1096(3) 0.0246(8) Uani 1.0 4 d . . .
C11 C 0.6828(3) -0.00636(9) 0.1569(2) 0.0214(8) Uani 1.0 4 d . . .
C12 C 0.4867(3) 0.08163(11) 0.2810(3) 0.0360(10) Uani 1.0 4 d . . .
C13 C 0.4002(3) -0.05933(11) 0.0697(3) 0.0323(9) Uani 1.0 4 d . . .
C14 C 0.8085(3) -0.01569(11) 0.1459(3) 0.0362(10) Uani 1.0 4 d . . .
C15 C 0.8367(3) 0.04309(9) 0.6000(2) 0.0198(8) Uani 1.0 4 d . . .
C16 C 0.8870(3) 0.05966(11) 0.7027(2) 0.0290(9) Uani 1.0 4 d . . .
C17 C 0.7091(3) 0.05237(10) 0.5980(3) 0.0263(8) Uani 1.0 4 d . . .
C18 C 0.8665(3) -0.00762(9) 0.5833(3) 0.0272(9) Uani 1.0 4 d . . .
C19 C 0.8185(3) 0.20363(9) 0.1668(2) 0.0220(8) Uani 1.0 4 d . . .
C20 C 0.8500(3) 0.18352(11) 0.0620(3) 0.0314(9) Uani 1.0 4 d . . .
C21 C 0.6911(3) 0.20582(10) 0.1847(3) 0.0294(9) Uani 1.0 4 d . . .
C22 C 0.8672(3) 0.25223(10) 0.1762(3) 0.0286(9) Uani 1.0 4 d . . .
C23 C 0.6765(3) 0.20347(10) 0.5411(3) 0.0298(9) Uani 1.0 4 d . . .
C24 C 0.8023(3) 0.21327(9) 0.5222(2) 0.0196(8) Uani 1.0 4 d . . .
C25 C 0.8336(3) 0.25771(9) 0.4963(2) 0.0221(8) Uani 1.0 4 d . . .
C26 C 0.9475(3) 0.26804(9) 0.4802(2) 0.0193(8) Uani 1.0 4 d . . .
C27 C 0.9761(3) 0.31884(10) 0.4592(3) 0.0236(8) Uani 1.0 4 d . . .
C28 C 1.1487(3) 0.09294(10) 0.1505(3) 0.0245(8) Uani 1.0 4 d . . .
C29 C 1.1638(3) 0.12606(9) 0.2416(2) 0.0196(8) Uani 1.0 4 d . . .
C30 C 1.2436(3) 0.16080(9) 0.2337(3) 0.0231(8) Uani 1.0 4 d . . .
C31 C 1.2584(3) 0.19344(9) 0.3118(2) 0.0200(8) Uani 1.0 4 d . . .
C32 C 1.3565(3) 0.22761(11) 0.3042(3) 0.0278(9) Uani 1.0 4 d . . .
C33 C 1.1000(3) 0.16389(10) 0.8177(3) 0.0262(9) Uani 1.0 4 d . . .
C34 C 1.1361(3) 0.15287(9) 0.7072(2) 0.0195(8) Uani 1.0 4 d . . .
C35 C 1.2314(3) 0.12575(10) 0.6941(3) 0.0239(8) Uani 1.0 4 d . . .
C36 C 1.2661(3) 0.11470(9) 0.5946(2) 0.0193(8) Uani 1.0 4 d . . .
C37 C 1.3814(3) 0.09117(10) 0.5830(3) 0.0252(8) Uani 1.0 4 d . . .
H1 H 0.7484 0.0219 0.3956 0.0222 Uiso 1.0 4 calc R . .
H2 H 0.7340 0.1127 0.1620 0.0225 Uiso 1.0 4 calc R . .
H3 H 0.3747 0.0164 0.1776 0.0291 Uiso 1.0 4 calc R . .
H4 H 0.6267 -0.0602 0.0714 0.0294 Uiso 1.0 4 calc R . .
H5 H 0.5159 0.1093 0.2511 0.0434 Uiso 1.0 4 calc R . .
H6 H 0.4050 0.0822 0.2778 0.0433 Uiso 1.0 4 calc R . .
H7 H 0.5122 0.0795 0.3518 0.0434 Uiso 1.0 4 calc R . .
H8 H 0.3532 -0.0428 0.0209 0.0396 Uiso 1.0 4 calc R . .
H9 H 0.4391 -0.0836 0.0349 0.0395 Uiso 1.0 4 calc R . .
H10 H 0.3534 -0.0721 0.1223 0.0394 Uiso 1.0 4 calc R . .
H11 H 0.8273 -0.0147 0.0741 0.0443 Uiso 1.0 4 calc R . .
H12 H 0.8518 0.0072 0.1830 0.0444 Uiso 1.0 4 calc R . .
H13 H 0.8265 -0.0455 0.1733 0.0444 Uiso 1.0 4 calc R . .
H14 H 0.8712 0.0918 0.7107 0.0349 Uiso 1.0 4 calc R . .
H15 H 0.8536 0.0428 0.7581 0.0347 Uiso 1.0 4 calc R . .
H16 H 0.9678 0.0549 0.7041 0.0347 Uiso 1.0 4 calc R . .
H17 H 0.6770 0.0437 0.5319 0.0316 Uiso 1.0 4 calc R . .
H18 H 0.6738 0.0348 0.6512 0.0320 Uiso 1.0 4 calc R . .
H19 H 0.6959 0.0845 0.6095 0.0318 Uiso 1.0 4 calc R . .
H20 H 0.9476 -0.0115 0.5872 0.0325 Uiso 1.0 4 calc R . .
H21 H 0.8319 -0.0259 0.6358 0.0326 Uiso 1.0 4 calc R . .
H22 H 0.8384 -0.0173 0.5166 0.0324 Uiso 1.0 4 calc R . .
H23 H 0.8232 0.1524 0.0572 0.0376 Uiso 1.0 4 calc R . .
H24 H 0.8154 0.2015 0.0077 0.0375 Uiso 1.0 4 calc R . .
H25 H 0.9312 0.1840 0.0554 0.0374 Uiso 1.0 4 calc R . .
H26 H 0.6761 0.1975 0.2548 0.0360 Uiso 1.0 4 calc R . .
H27 H 0.6644 0.2365 0.1719 0.0359 Uiso 1.0 4 calc R . .
H28 H 0.6523 0.1850 0.1386 0.0357 Uiso 1.0 4 calc R . .
H29 H 0.9482 0.2512 0.1686 0.0343 Uiso 1.0 4 calc R . .
H30 H 0.8339 0.2713 0.1231 0.0344 Uiso 1.0 4 calc R . .
H31 H 0.8500 0.2647 0.2426 0.0341 Uiso 1.0 4 calc R . .
H32 H 0.7786 0.2806 0.4898 0.0267 Uiso 1.0 4 calc R . .
H33 H 1.2878 0.1625 0.1752 0.0276 Uiso 1.0 4 calc R . .
H34 H 1.2724 0.1150 0.7513 0.0287 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       PROCESS-AUTO
_computing_cell_refinement       PROCESS-AUTO
_computing_data_reduction        PROCESS-AUTO
_computing_structure_solution    'SIR2004 (Burla, et al., 2005)'
_computing_structure_refinement  'CRYSTALS (Carruthers, et al., 1999)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

#==============================================================================
# MOLECULAR GEOMETRY

_geom_special_details            
;
    
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
Y1 O1 2.3937(18) yes . .
Y1 O2 2.4249(18) yes . .
Y1 O3 2.3705(18) yes . .
Y1 O4 2.3415(18) yes . .
Y1 O5 2.3808(19) yes . .
Y1 O6 2.3314(18) yes . .
Y1 O7 2.3819(18) yes . .
Y1 O8 2.3409(19) yes . .
Y1 N3 2.530(2) yes . .
F1 C23 1.328(4) yes . .
F2 C23 1.328(4) yes . .
F3 C23 1.337(4) yes . .
F4 C27 1.308(4) yes . .
F5 C27 1.314(4) yes . .
F6 C27 1.292(4) yes . .
F7 C28 1.331(4) yes . .
F8 C28 1.332(4) yes . .
F9 C28 1.329(4) yes . .
F10 C32 1.322(4) yes . .
F11 C32 1.324(4) yes . .
F12 C32 1.337(4) yes . .
F13 C33 1.320(4) yes . .
F14 C33 1.326(4) yes . .
F15 C33 1.331(4) yes . .
F16 C37 1.325(4) yes . .
F17 C37 1.330(4) yes . .
F18 C37 1.325(4) yes . .
O1 N1 1.291(3) yes . .
O2 N2 1.291(3) yes . .
O3 C24 1.250(4) yes . .
O4 C26 1.248(4) yes . .
O5 C29 1.248(4) yes . .
O6 C31 1.242(4) yes . .
O7 C36 1.245(4) yes . .
O8 C34 1.253(4) yes . .
N1 C1 1.412(4) yes . .
N1 C15 1.514(4) yes . .
N2 C5 1.412(4) yes . .
N2 C19 1.520(4) yes . .
N3 C1 1.331(4) yes . .
N3 C5 1.336(4) yes . .
C1 C2 1.397(4) yes . .
C2 C3 1.390(4) yes . .
C3 C4 1.381(4) yes . .
C3 C6 1.490(4) yes . .
C4 C5 1.402(4) yes . .
C6 C7 1.392(4) yes . .
C6 C11 1.400(4) yes . .
C7 C8 1.400(4) yes . .
C7 C12 1.512(5) yes . .
C8 C9 1.367(4) yes . .
C9 C10 1.390(5) yes . .
C9 C13 1.507(5) yes . .
C10 C11 1.397(4) yes . .
C11 C14 1.511(5) yes . .
C15 C16 1.521(4) yes . .
C15 C17 1.524(4) yes . .
C15 C18 1.534(4) yes . .
C19 C20 1.531(4) yes . .
C19 C21 1.521(4) yes . .
C19 C22 1.530(4) yes . .
C23 C24 1.529(4) yes . .
C24 C25 1.389(4) yes . .
C25 C26 1.391(4) yes . .
C26 C27 1.543(4) yes . .
C28 C29 1.531(4) yes . .
C29 C30 1.384(4) yes . .
C30 C31 1.395(4) yes . .
C31 C32 1.528(4) yes . .
C33 C34 1.535(4) yes . .
C34 C35 1.384(4) yes . .
C35 C36 1.398(4) yes . .
C36 C37 1.528(4) yes . .
C2 H1 0.930 no . .
C4 H2 0.930 no . .
C8 H3 0.930 no . .
C10 H4 0.930 no . .
C12 H5 0.960 no . .
C12 H6 0.960 no . .
C12 H7 0.960 no . .
C13 H8 0.960 no . .
C13 H9 0.960 no . .
C13 H10 0.960 no . .
C14 H11 0.960 no . .
C14 H12 0.960 no . .
C14 H13 0.960 no . .
C16 H14 0.960 no . .
C16 H15 0.960 no . .
C16 H16 0.960 no . .
C17 H17 0.960 no . .
C17 H18 0.960 no . .
C17 H19 0.960 no . .
C18 H20 0.960 no . .
C18 H21 0.960 no . .
C18 H22 0.960 no . .
C20 H23 0.960 no . .
C20 H24 0.960 no . .
C20 H25 0.960 no . .
C21 H26 0.960 no . .
C21 H27 0.960 no . .
C21 H28 0.960 no . .
C22 H29 0.960 no . .
C22 H30 0.960 no . .
C22 H31 0.960 no . .
C25 H32 0.930 no . .
C30 H33 0.930 no . .
C35 H34 0.930 no . .

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
O1 Y1 O2 123.68(6) yes . . .
O1 Y1 O3 75.72(6) yes . . .
O1 Y1 O4 141.42(7) yes . . .
O1 Y1 O5 87.72(7) yes . . .
O1 Y1 O6 142.87(7) yes . . .
O1 Y1 O7 73.34(6) yes . . .
O1 Y1 O8 74.04(7) yes . . .
O1 Y1 N3 62.47(7) yes . . .
O2 Y1 O3 80.12(7) yes . . .
O2 Y1 O4 70.62(6) yes . . .
O2 Y1 O5 71.96(6) yes . . .
O2 Y1 O6 80.78(7) yes . . .
O2 Y1 O7 140.51(7) yes . . .
O2 Y1 O8 143.73(7) yes . . .
O2 Y1 N3 61.24(7) yes . . .
O3 Y1 O4 71.97(7) yes . . .
O3 Y1 O5 131.52(7) yes . . .
O3 Y1 O6 140.31(7) yes . . .
O3 Y1 O7 138.67(7) yes . . .
O3 Y1 O8 74.16(7) yes . . .
O3 Y1 N3 65.65(7) yes . . .
O4 Y1 O5 129.80(7) yes . . .
O4 Y1 O6 68.96(7) yes . . .
O4 Y1 O7 120.60(7) yes . . .
O4 Y1 O8 77.29(7) yes . . .
O4 Y1 N3 119.34(7) yes . . .
O5 Y1 O6 73.08(7) yes . . .
O5 Y1 O7 73.78(7) yes . . .
O5 Y1 O8 144.11(7) yes . . .
O5 Y1 N3 66.27(7) yes . . .
O6 Y1 O7 70.92(7) yes . . .
O6 Y1 O8 103.30(7) yes . . .
O6 Y1 N3 130.69(7) yes . . .
O7 Y1 O8 71.48(7) yes . . .
O7 Y1 N3 119.96(7) yes . . .
O8 Y1 N3 125.99(7) yes . . .
Y1 O1 N1 123.35(15) yes . . .
Y1 O2 N2 125.98(15) yes . . .
Y1 O3 C24 131.55(17) yes . . .
Y1 O4 C26 132.34(17) yes . . .
Y1 O5 C29 132.79(17) yes . . .
Y1 O6 C31 135.21(17) yes . . .
Y1 O7 C36 135.23(18) yes . . .
Y1 O8 C34 135.69(18) yes . . .
O1 N1 C1 116.4(2) yes . . .
O1 N1 C15 117.7(2) yes . . .
C1 N1 C15 125.7(2) yes . . .
O2 N2 C5 116.8(2) yes . . .
O2 N2 C19 117.3(2) yes . . .
C5 N2 C19 125.5(2) yes . . .
Y1 N3 C1 119.77(17) yes . . .
Y1 N3 C5 121.66(17) yes . . .
C1 N3 C5 118.3(3) yes . . .
N1 C1 N3 113.3(3) yes . . .
N1 C1 C2 123.7(3) yes . . .
N3 C1 C2 123.1(3) yes . . .
C1 C2 C3 118.2(3) yes . . .
C2 C3 C4 119.1(3) yes . . .
C2 C3 C6 119.0(3) yes . . .
C4 C3 C6 121.8(3) yes . . .
C3 C4 C5 118.6(3) yes . . .
N2 C5 N3 113.1(3) yes . . .
N2 C5 C4 124.2(3) yes . . .
N3 C5 C4 122.6(3) yes . . .
C3 C6 C7 118.9(3) yes . . .
C3 C6 C11 120.2(3) yes . . .
C7 C6 C11 120.9(3) yes . . .
C6 C7 C8 117.9(3) yes . . .
C6 C7 C12 121.7(3) yes . . .
C8 C7 C12 120.4(3) yes . . .
C7 C8 C9 122.8(3) yes . . .
C8 C9 C10 118.4(3) yes . . .
C8 C9 C13 121.0(3) yes . . .
C10 C9 C13 120.7(3) yes . . .
C9 C10 C11 121.3(3) yes . . .
C6 C11 C10 118.7(3) yes . . .
C6 C11 C14 120.9(3) yes . . .
C10 C11 C14 120.4(3) yes . . .
N1 C15 C16 107.1(3) yes . . .
N1 C15 C17 109.6(3) yes . . .
N1 C15 C18 107.8(3) yes . . .
C16 C15 C17 108.7(3) yes . . .
C16 C15 C18 110.1(3) yes . . .
C17 C15 C18 113.3(3) yes . . .
N2 C19 C20 109.3(3) yes . . .
N2 C19 C21 108.5(3) yes . . .
N2 C19 C22 107.3(3) yes . . .
C20 C19 C21 114.1(3) yes . . .
C20 C19 C22 109.1(3) yes . . .
C21 C19 C22 108.4(3) yes . . .
F1 C23 F2 108.1(3) yes . . .
F1 C23 F3 106.6(3) yes . . .
F1 C23 C24 113.4(3) yes . . .
F2 C23 F3 106.7(3) yes . . .
F2 C23 C24 112.0(3) yes . . .
F3 C23 C24 109.7(3) yes . . .
O3 C24 C23 113.3(3) yes . . .
O3 C24 C25 128.3(3) yes . . .
C23 C24 C25 118.4(3) yes . . .
C24 C25 C26 119.9(3) yes . . .
O4 C26 C25 128.3(3) yes . . .
O4 C26 C27 115.1(3) yes . . .
C25 C26 C27 116.6(3) yes . . .
F4 C27 F5 105.2(3) yes . . .
F4 C27 F6 107.7(3) yes . . .
F4 C27 C26 112.4(3) yes . . .
F5 C27 F6 106.6(3) yes . . .
F5 C27 C26 112.1(3) yes . . .
F6 C27 C26 112.4(3) yes . . .
F7 C28 F8 106.8(3) yes . . .
F7 C28 F9 105.9(3) yes . . .
F7 C28 C29 114.0(3) yes . . .
F8 C28 F9 107.1(3) yes . . .
F8 C28 C29 110.5(3) yes . . .
F9 C28 C29 112.1(3) yes . . .
O5 C29 C28 113.7(3) yes . . .
O5 C29 C30 128.2(3) yes . . .
C28 C29 C30 118.1(3) yes . . .
C29 C30 C31 121.2(3) yes . . .
O6 C31 C30 128.0(3) yes . . .
O6 C31 C32 113.3(3) yes . . .
C30 C31 C32 118.7(3) yes . . .
F10 C32 F11 107.5(3) yes . . .
F10 C32 F12 107.0(3) yes . . .
F10 C32 C31 111.1(3) yes . . .
F11 C32 F12 106.8(3) yes . . .
F11 C32 C31 110.9(3) yes . . .
F12 C32 C31 113.2(3) yes . . .
F13 C33 F14 106.5(3) yes . . .
F13 C33 F15 106.2(3) yes . . .
F13 C33 C34 111.8(3) yes . . .
F14 C33 F15 107.6(3) yes . . .
F14 C33 C34 110.9(3) yes . . .
F15 C33 C34 113.6(3) yes . . .
O8 C34 C33 113.7(3) yes . . .
O8 C34 C35 127.9(3) yes . . .
C33 C34 C35 118.4(3) yes . . .
C34 C35 C36 119.9(3) yes . . .
O7 C36 C35 127.8(3) yes . . .
O7 C36 C37 114.1(3) yes . . .
C35 C36 C37 118.1(3) yes . . .
F16 C37 F17 106.2(3) yes . . .
F16 C37 F18 106.6(3) yes . . .
F16 C37 C36 110.7(3) yes . . .
F17 C37 F18 107.2(3) yes . . .
F17 C37 C36 111.6(3) yes . . .
F18 C37 C36 114.1(3) yes . . .
C1 C2 H1 120.906 no . . .
C3 C2 H1 120.883 no . . .
C3 C4 H2 120.602 no . . .
C5 C4 H2 120.830 no . . .
C7 C8 H3 118.616 no . . .
C9 C8 H3 118.604 no . . .
C9 C10 H4 119.431 no . . .
C11 C10 H4 119.249 no . . .
C7 C12 H5 109.561 no . . .
C7 C12 H6 109.486 no . . .
C7 C12 H7 109.441 no . . .
H5 C12 H6 109.452 no . . .
H5 C12 H7 109.448 no . . .
H6 C12 H7 109.440 no . . .
C9 C13 H8 109.440 no . . .
C9 C13 H9 109.507 no . . .
C9 C13 H10 109.549 no . . .
H8 C13 H9 109.444 no . . .
H8 C13 H10 109.445 no . . .
H9 C13 H10 109.444 no . . .
C11 C14 H11 109.378 no . . .
C11 C14 H12 109.568 no . . .
C11 C14 H13 109.547 no . . .
H11 C14 H12 109.438 no . . .
H11 C14 H13 109.452 no . . .
H12 C14 H13 109.443 no . . .
C15 C16 H14 109.403 no . . .
C15 C16 H15 109.514 no . . .
C15 C16 H16 109.578 no . . .
H14 C16 H15 109.438 no . . .
H14 C16 H16 109.450 no . . .
H15 C16 H16 109.444 no . . .
C15 C17 H17 109.578 no . . .
C15 C17 H18 109.515 no . . .
C15 C17 H19 109.411 no . . .
H17 C17 H18 109.441 no . . .
H17 C17 H19 109.438 no . . .
H18 C17 H19 109.444 no . . .
C15 C18 H20 109.587 no . . .
C15 C18 H21 109.396 no . . .
C15 C18 H22 109.503 no . . .
H20 C18 H21 109.450 no . . .
H20 C18 H22 109.443 no . . .
H21 C18 H22 109.448 no . . .
C19 C20 H23 109.414 no . . .
C19 C20 H24 109.540 no . . .
C19 C20 H25 109.543 no . . .
H23 C20 H24 109.441 no . . .
H23 C20 H25 109.447 no . . .
H24 C20 H25 109.442 no . . .
C19 C21 H26 109.615 no . . .
C19 C21 H27 109.364 no . . .
C19 C21 H28 109.521 no . . .
H26 C21 H27 109.437 no . . .
H26 C21 H28 109.447 no . . .
H27 C21 H28 109.443 no . . .
C19 C22 H29 109.448 no . . .
C19 C22 H30 109.424 no . . .
C19 C22 H31 109.627 no . . .
H29 C22 H30 109.448 no . . .
H29 C22 H31 109.443 no . . .
H30 C22 H31 109.437 no . . .
C24 C25 H32 120.049 no . . .
C26 C25 H32 120.010 no . . .
C29 C30 H33 119.354 no . . .
C31 C30 H33 119.431 no . . .
C34 C35 H34 120.065 no . . .
C36 C35 H34 120.041 no . . .

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_publ_flag
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
O1 Y1 O2 N2 -7.44(17) no . . . .
O2 Y1 O1 N1 -12.22(16) no . . . .
O1 Y1 O3 C24 -175.08(17) no . . . .
O3 Y1 O1 N1 55.30(13) no . . . .
O1 Y1 O4 C26 -61.7(2) no . . . .
O4 Y1 O1 N1 89.07(16) no . . . .
O1 Y1 O5 C29 -160.87(16) no . . . .
O5 Y1 O1 N1 -78.71(13) no . . . .
O1 Y1 O6 C31 66.9(2) no . . . .
O6 Y1 O1 N1 -136.36(12) no . . . .
O1 Y1 O7 C36 -74.65(17) no . . . .
O7 Y1 O1 N1 -152.45(15) no . . . .
O1 Y1 O8 C34 62.61(17) no . . . .
O8 Y1 O1 N1 132.57(14) no . . . .
O1 Y1 N3 C1 0.82(12) no . . . .
O1 Y1 N3 C5 -172.64(17) no . . . .
N3 Y1 O1 N1 -14.39(12) no . . . .
O2 Y1 O3 C24 -46.39(15) no . . . .
O3 Y1 O2 N2 -72.79(14) no . . . .
O2 Y1 O4 C26 58.45(16) no . . . .
O4 Y1 O2 N2 -147.02(15) no . . . .
O2 Y1 O5 C29 72.50(16) no . . . .
O5 Y1 O2 N2 67.06(14) no . . . .
O2 Y1 O6 C31 -68.88(17) no . . . .
O6 Y1 O2 N2 142.16(15) no . . . .
O2 Y1 O7 C36 162.19(13) no . . . .
O7 Y1 O2 N2 98.04(15) no . . . .
O2 Y1 O8 C34 -171.58(13) no . . . .
O8 Y1 O2 N2 -117.89(14) no . . . .
O2 Y1 N3 C1 -177.13(17) no . . . .
O2 Y1 N3 C5 9.42(12) no . . . .
N3 Y1 O2 N2 -5.24(12) no . . . .
O3 Y1 O4 C26 -27.15(15) no . . . .
O4 Y1 O3 C24 26.30(15) no . . . .
O3 Y1 O5 C29 130.53(14) no . . . .
O5 Y1 O3 C24 -101.35(16) no . . . .
O3 Y1 O6 C31 -130.99(15) no . . . .
O6 Y1 O3 C24 15.9(2) no . . . .
O3 Y1 O7 C36 -31.6(2) no . . . .
O7 Y1 O3 C24 142.43(13) no . . . .
O3 Y1 O8 C34 141.92(18) no . . . .
O8 Y1 O3 C24 107.79(16) no . . . .
O3 Y1 N3 C1 -85.21(14) no . . . .
O3 Y1 N3 C5 101.34(15) no . . . .
N3 Y1 O3 C24 -109.18(17) no . . . .
O4 Y1 O5 C29 29.02(19) no . . . .
O5 Y1 O4 C26 102.36(16) no . . . .
O4 Y1 O6 C31 -141.56(18) no . . . .
O6 Y1 O4 C26 145.77(18) no . . . .
O4 Y1 O7 C36 65.79(18) no . . . .
O7 Y1 O4 C26 -163.61(14) no . . . .
O4 Y1 O8 C34 -143.50(18) no . . . .
O8 Y1 O4 C26 -104.39(17) no . . . .
O4 Y1 N3 C1 -135.09(13) no . . . .
O4 Y1 N3 C5 51.45(17) no . . . .
N3 Y1 O4 C26 19.97(19) no . . . .
O5 Y1 O6 C31 4.94(16) no . . . .
O6 Y1 O5 C29 -13.08(15) no . . . .
O5 Y1 O7 C36 -167.17(18) no . . . .
O7 Y1 O5 C29 -87.57(16) no . . . .
O5 Y1 O8 C34 0.4(3) no . . . .
O8 Y1 O5 C29 -102.49(17) no . . . .
O5 Y1 N3 C1 101.19(15) no . . . .
O5 Y1 N3 C5 -72.26(14) no . . . .
N3 Y1 O5 C29 138.33(18) no . . . .
O6 Y1 O7 C36 115.55(17) no . . . .
O7 Y1 O6 C31 83.18(17) no . . . .
O6 Y1 O8 C34 -79.07(18) no . . . .
O8 Y1 O6 C31 147.90(16) no . . . .
O6 Y1 N3 C1 138.34(12) no . . . .
O6 Y1 N3 C5 -35.11(18) no . . . .
N3 Y1 O6 C31 -30.4(2) no . . . .
O7 Y1 O8 C34 -14.76(16) no . . . .
O8 Y1 O7 C36 3.67(15) no . . . .
O7 Y1 N3 C1 48.46(16) no . . . .
O7 Y1 N3 C5 -124.99(13) no . . . .
N3 Y1 O7 C36 -117.81(16) no . . . .
O8 Y1 N3 C1 -39.56(17) no . . . .
O8 Y1 N3 C5 146.98(13) no . . . .
N3 Y1 O8 C34 99.30(18) no . . . .
Y1 O1 N1 C1 26.0(3) no . . . .
Y1 O1 N1 C15 -149.13(12) no . . . .
Y1 O2 N2 C5 1.1(3) no . . . .
Y1 O2 N2 C19 174.01(10) no . . . .
Y1 O3 C24 C23 158.08(13) no . . . .
Y1 O3 C24 C25 -18.7(4) no . . . .
Y1 O4 C26 C25 20.3(4) no . . . .
Y1 O4 C26 C27 -159.98(13) no . . . .
Y1 O5 C29 C28 -164.54(12) no . . . .
Y1 O5 C29 C30 14.7(4) no . . . .
Y1 O6 C31 C30 2.5(4) no . . . .
Y1 O6 C31 C32 -177.63(12) no . . . .
Y1 O7 C36 C35 5.2(4) no . . . .
Y1 O7 C36 C37 -173.74(12) no . . . .
Y1 O8 C34 C33 -164.58(13) no . . . .
Y1 O8 C34 C35 17.6(5) no . . . .
O1 N1 C1 N3 -22.7(3) no . . . .
O1 N1 C1 C2 156.9(2) no . . . .
O1 N1 C15 C16 19.0(3) no . . . .
O1 N1 C15 C17 136.80(19) no . . . .
O1 N1 C15 C18 -99.4(3) no . . . .
C1 N1 C15 C16 -155.7(2) no . . . .
C1 N1 C15 C17 -37.8(3) no . . . .
C1 N1 C15 C18 85.9(3) no . . . .
C15 N1 C1 N3 152.0(2) no . . . .
C15 N1 C1 C2 -28.4(4) no . . . .
O2 N2 C5 N3 7.4(3) no . . . .
O2 N2 C5 C4 -173.9(2) no . . . .
O2 N2 C19 C20 113.4(3) no . . . .
O2 N2 C19 C21 -121.6(2) no . . . .
O2 N2 C19 C22 -4.7(3) no . . . .
C5 N2 C19 C20 -74.4(3) no . . . .
C5 N2 C19 C21 50.6(3) no . . . .
C5 N2 C19 C22 167.5(2) no . . . .
C19 N2 C5 N3 -164.8(2) no . . . .
C19 N2 C5 C4 13.8(4) no . . . .
Y1 N3 C1 N1 10.5(3) no . . . .
Y1 N3 C1 C2 -169.14(15) no . . . .
Y1 N3 C5 N2 -12.5(3) no . . . .
Y1 N3 C5 C4 168.83(15) no . . . .
C1 N3 C5 N2 174.0(2) no . . . .
C1 N3 C5 C4 -4.7(4) no . . . .
C5 N3 C1 N1 -175.9(2) no . . . .
C5 N3 C1 C2 4.5(4) no . . . .
N1 C1 C2 C3 178.8(2) no . . . .
N3 C1 C2 C3 -1.6(4) no . . . .
C1 C2 C3 C4 -1.2(4) no . . . .
C1 C2 C3 C6 -178.3(3) no . . . .
C2 C3 C4 C5 1.0(4) no . . . .
C2 C3 C6 C7 95.6(3) no . . . .
C2 C3 C6 C11 -83.6(3) no . . . .
C4 C3 C6 C7 -81.5(4) no . . . .
C4 C3 C6 C11 99.3(3) no . . . .
C6 C3 C4 C5 178.0(3) no . . . .
C3 C4 C5 N2 -176.5(3) no . . . .
C3 C4 C5 N3 2.0(4) no . . . .
C3 C6 C7 C8 -178.0(2) no . . . .
C3 C6 C7 C12 2.1(4) no . . . .
C3 C6 C11 C10 178.1(2) no . . . .
C3 C6 C11 C14 -2.5(4) no . . . .
C7 C6 C11 C10 -1.1(4) no . . . .
C7 C6 C11 C14 178.4(3) no . . . .
C11 C6 C7 C8 1.2(4) no . . . .
C11 C6 C7 C12 -178.7(3) no . . . .
C6 C7 C8 C9 0.0(4) no . . . .
C12 C7 C8 C9 180.0(3) no . . . .
C7 C8 C9 C10 -1.3(4) no . . . .
C7 C8 C9 C13 178.1(3) no . . . .
C8 C9 C10 C11 1.4(4) no . . . .
C13 C9 C10 C11 -178.0(3) no . . . .
C9 C10 C11 C6 -0.2(4) no . . . .
C9 C10 C11 C14 -179.7(3) no . . . .
F1 C23 C24 O3 172.3(3) no . . . .
F1 C23 C24 C25 -10.5(4) no . . . .
F2 C23 C24 O3 49.6(4) no . . . .
F2 C23 C24 C25 -133.2(3) no . . . .
F3 C23 C24 O3 -68.6(3) no . . . .
F3 C23 C24 C25 108.6(3) no . . . .
O3 C24 C25 C26 -4.3(5) no . . . .
C23 C24 C25 C26 179.0(3) no . . . .
C24 C25 C26 O4 3.8(5) no . . . .
C24 C25 C26 C27 -175.9(2) no . . . .
O4 C26 C27 F4 -117.2(3) no . . . .
O4 C26 C27 F5 1.1(4) no . . . .
O4 C26 C27 F6 121.1(3) no . . . .
C25 C26 C27 F4 62.6(3) no . . . .
C25 C26 C27 F5 -179.1(3) no . . . .
C25 C26 C27 F6 -59.1(4) no . . . .
F7 C28 C29 O5 -170.7(2) no . . . .
F7 C28 C29 C30 10.0(4) no . . . .
F8 C28 C29 O5 69.1(3) no . . . .
F8 C28 C29 C30 -110.2(3) no . . . .
F9 C28 C29 O5 -50.3(4) no . . . .
F9 C28 C29 C30 130.4(3) no . . . .
O5 C29 C30 C31 -2.0(5) no . . . .
C28 C29 C30 C31 177.1(3) no . . . .
C29 C30 C31 O6 -6.9(5) no . . . .
C29 C30 C31 C32 173.2(3) no . . . .
O6 C31 C32 F10 46.6(4) no . . . .
O6 C31 C32 F11 -72.9(3) no . . . .
O6 C31 C32 F12 167.0(3) no . . . .
C30 C31 C32 F10 -133.6(3) no . . . .
C30 C31 C32 F11 107.0(3) no . . . .
C30 C31 C32 F12 -13.1(4) no . . . .
F13 C33 C34 O8 -59.9(4) no . . . .
F13 C33 C34 C35 118.2(3) no . . . .
F14 C33 C34 O8 58.7(3) no . . . .
F14 C33 C34 C35 -123.2(3) no . . . .
F15 C33 C34 O8 -180.0(3) no . . . .
F15 C33 C34 C35 -1.9(4) no . . . .
O8 C34 C35 C36 -2.8(5) no . . . .
C33 C34 C35 C36 179.4(3) no . . . .
C34 C35 C36 O7 -8.3(5) no . . . .
C34 C35 C36 C37 170.6(3) no . . . .
O7 C36 C37 F16 57.5(3) no . . . .
O7 C36 C37 F17 -60.5(3) no . . . .
O7 C36 C37 F18 177.8(3) no . . . .
C35 C36 C37 F16 -121.5(3) no . . . .
C35 C36 C37 F17 120.4(3) no . . . .
C35 C36 C37 F18 -1.2(4) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
F1 O3 3.476(3) no . .
F1 C25 2.725(4) no . .
F2 O3 2.711(3) no . .
F2 C25 3.505(4) no . .
F3 O3 2.823(3) no . .
F3 C25 3.320(4) no . .
F4 O4 3.255(3) no . .
F4 C25 2.953(4) no . .
F5 O4 2.567(3) no . .
F6 O4 3.267(3) no . .
F6 C25 2.918(4) no . .
F7 O5 3.486(3) no . .
F7 C30 2.733(4) no . .
F8 O5 2.844(3) no . .
F8 C5 3.564(4) no . .
F8 C20 3.409(4) no . .
F8 C30 3.334(4) no . .
F9 O5 2.728(3) no . .
F9 C30 3.486(4) no . .
F10 O6 2.668(3) no . .
F10 C30 3.500(4) no . .
F11 O6 2.865(3) no . .
F11 C30 3.322(4) no . .
F12 O6 3.468(3) no . .
F12 C30 2.738(4) no . .
F13 O8 2.793(3) no . .
F13 C35 3.404(4) no . .
F14 O8 2.772(3) no . .
F14 C16 3.367(4) no . .
F14 C35 3.431(4) no . .
F15 O8 3.495(3) no . .
F15 C35 2.725(4) no . .
F16 O7 2.755(3) no . .
F16 C35 3.421(4) no . .
F17 O7 2.795(3) no . .
F17 C35 3.428(4) no . .
F18 O7 3.484(3) no . .
F18 C35 2.728(4) no . .
O1 C2 3.576(4) no . .
O1 C16 2.615(4) no . .
O1 C17 3.558(4) no . .
O1 C18 3.266(4) no . .
O1 C34 3.296(4) no . .
O1 C36 3.408(4) no . .
O2 C20 3.401(4) no . .
O2 C21 3.444(4) no . .
O2 C22 2.587(4) no . .
O2 C24 3.354(4) no . .
O2 C25 3.372(4) no . .
O2 C26 3.087(4) no . .
O2 C29 3.320(4) no . .
O3 N1 3.157(3) no . .
O3 N2 3.579(3) no . .
O3 C1 3.238(4) no . .
O3 C5 3.464(4) no . .
O3 C26 2.868(4) no . .
O4 C24 2.868(4) no . .
O5 N2 3.218(3) no . .
O5 C1 3.471(4) no . .
O5 C5 3.115(4) no . .
O5 C31 2.887(4) no . .
O6 C29 2.887(4) no . .
O7 C29 3.530(4) no . .
O7 C31 3.360(4) no . .
O7 C34 2.863(4) no . .
O8 C36 2.859(4) no . .
N1 C5 3.531(4) no . .
N2 C1 3.528(4) no . .
N3 C3 2.783(4) no . .
N3 C24 3.501(4) no . .
C1 C4 2.723(4) no . .
C1 C17 2.982(4) no . .
C1 C18 3.330(4) no . .
C2 C5 2.728(4) no . .
C2 C7 3.361(4) no . .
C2 C11 3.294(4) no . .
C2 C14 3.454(5) no . .
C2 C15 3.125(4) no . .
C2 C17 3.112(4) no . .
C2 C18 3.444(4) no . .
C3 C12 2.906(5) no . .
C3 C14 2.927(5) no . .
C4 C7 3.285(4) no . .
C4 C11 3.441(4) no . .
C4 C12 3.380(5) no . .
C4 C19 3.098(4) no . .
C4 C20 3.341(4) no . .
C4 C21 3.140(4) no . .
C5 C20 3.257(4) no . .
C5 C21 3.043(4) no . .
C6 C9 2.792(4) no . .
C7 C10 2.786(4) no . .
C8 C11 2.766(4) no . .
F1 F10 3.062(3) no . 1_455
F1 F13 3.093(3) no . 4_454
F1 C22 3.381(4) no . 4_455
F2 F11 3.064(3) no . 4_455
F2 F16 3.365(3) no . 1_455
F3 F10 3.119(3) no . 1_455
F3 F16 2.951(3) no . 1_455
F4 F7 3.182(4) no . 4_455
F4 F12 3.119(3) no . 4_455
F4 C13 3.566(4) no . 2_655
F4 C30 3.578(4) no . 4_455
F5 C13 3.377(4) no . 2_655
F5 C20 3.448(4) no . 4_555
F5 C21 3.454(4) no . 4_555
F6 F15 3.092(4) no . 4_454
F6 F18 3.574(4) no . 4_454
F6 C35 3.441(4) no . 4_454
F7 F4 3.182(4) no . 4_554
F7 F15 2.885(3) no . 1_554
F8 F15 3.362(3) no . 1_554
F9 C16 3.550(4) no . 3_756
F9 C18 3.302(4) no . 3_756
F10 F1 3.062(3) no . 1_655
F10 F3 3.119(3) no . 1_655
F10 F13 2.952(3) no . 4_554
F10 C20 3.401(4) no . 4_555
F11 F2 3.064(3) no . 4_554
F11 F13 3.478(3) no . 4_554
F11 F14 3.183(3) no . 4_554
F11 C23 3.566(4) no . 4_554
F11 C24 3.373(4) no . 4_554
F12 F4 3.119(3) no . 4_554
F12 F13 3.250(3) no . 4_554
F12 C21 3.135(4) no . 1_655
F12 C25 3.340(4) no . 4_554
F12 C26 3.316(4) no . 4_554
F13 F1 3.093(3) no . 4_555
F13 F10 2.952(3) no . 4_455
F13 F11 3.478(3) no . 4_455
F13 F12 3.250(3) no . 4_455
F13 C21 3.356(4) no . 4_555
F13 C25 3.510(4) no . 4_555
F13 C32 3.465(4) no . 4_455
F14 F11 3.183(3) no . 4_455
F14 C20 3.579(4) no . 1_556
F15 F6 3.092(4) no . 4_555
F15 F7 2.885(3) no . 1_556
F15 F8 3.362(3) no . 1_556
F16 F2 3.365(3) no . 1_655
F16 F3 2.951(3) no . 1_655
F16 C12 3.339(4) no . 1_655
F17 C2 3.587(4) no . 3_756
F17 C17 3.583(4) no . 3_756
F17 C18 3.400(4) no . 3_756
F18 F6 3.574(4) no . 4_555
F18 C9 3.301(4) no . 3_756
F18 C10 3.223(4) no . 3_756
F18 C11 3.503(4) no . 3_756
F18 C17 3.475(4) no . 1_655
O1 C18 3.392(4) no . 3_756
O4 C21 3.559(4) no . 4_555
O5 C18 3.493(4) no . 3_756
C2 F17 3.587(4) no . 3_756
C9 F18 3.301(4) no . 3_756
C9 C9 3.468(4) no . 3_655
C9 C10 3.597(4) no . 3_655
C10 F18 3.223(4) no . 3_756
C10 C9 3.597(4) no . 3_655
C11 F18 3.503(4) no . 3_756
C12 F16 3.339(4) no . 1_455
C13 F4 3.566(4) no . 2_645
C13 F5 3.377(4) no . 2_645
C16 F9 3.550(4) no . 3_756
C17 F17 3.583(4) no . 3_756
C17 F18 3.475(4) no . 1_455
C18 F9 3.302(4) no . 3_756
C18 F17 3.400(4) no . 3_756
C18 O1 3.392(4) no . 3_756
C18 O5 3.493(4) no . 3_756
C20 F5 3.448(4) no . 4_454
C20 F10 3.401(4) no . 4_454
C20 F14 3.579(4) no . 1_554
C21 F5 3.454(4) no . 4_454
C21 F12 3.135(4) no . 1_455
C21 F13 3.356(4) no . 4_454
C21 O4 3.559(4) no . 4_454
C22 F1 3.381(4) no . 4_554
C23 F11 3.566(4) no . 4_455
C24 F11 3.373(4) no . 4_455
C25 F12 3.340(4) no . 4_455
C25 F13 3.510(4) no . 4_454
C26 F12 3.316(4) no . 4_455
C30 F4 3.578(4) no . 4_554
C32 F13 3.465(4) no . 4_554
C35 F6 3.441(4) no . 4_555
F1 H32 2.3855 no . .
F2 H19 2.7970 no . .
F3 H7 3.5098 no . .
F3 H19 3.4040 no . .
F3 H26 2.8105 no . .
F3 H32 3.4432 no . .
F4 H32 2.8389 no . .
F6 H31 2.8127 no . .
F6 H32 2.7445 no . .
F7 H33 2.3735 no . .
F8 H23 3.1058 no . .
F8 H25 2.8742 no . .
F8 H33 3.4654 no . .
F11 H33 3.4002 no . .
F12 H33 2.4109 no . .
F13 H34 3.5593 no . .
F14 H14 2.7206 no . .
F14 H16 3.2597 no . .
F15 H34 2.3743 no . .
F17 H34 3.5615 no . .
F18 H34 2.3924 no . .
O1 H14 2.6349 no . .
O1 H15 3.5639 no . .
O1 H16 2.4011 no . .
O1 H19 3.5682 no . .
O1 H20 3.0934 no . .
O2 H25 3.2982 no . .
O2 H26 3.3013 no . .
O2 H29 2.4543 no . .
O2 H30 3.5437 no . .
O2 H31 2.5116 no . .
O3 H14 3.4512 no . .
O3 H19 3.5412 no . .
O3 H32 3.1778 no . .
O4 H32 3.1777 no . .
O5 H33 3.1669 no . .
O6 H33 3.1675 no . .
O7 H34 3.1750 no . .
O8 H14 3.4735 no . .
O8 H34 3.1743 no . .
N1 H1 2.6847 no . .
N1 H14 2.6132 no . .
N1 H15 3.2801 no . .
N1 H16 2.6132 no . .
N1 H17 2.6643 no . .
N1 H18 3.3122 no . .
N1 H19 2.6641 no . .
N1 H20 2.6403 no . .
N1 H21 3.2974 no . .
N1 H22 2.6399 no . .
N2 H2 2.6985 no . .
N2 H23 2.6662 no . .
N2 H24 3.3184 no . .
N2 H25 2.6677 no . .
N2 H26 2.4118 no . .
N2 H27 3.1966 no . .
N2 H28 2.9746 no . .
N2 H29 2.6294 no . .
N2 H30 3.2936 no . .
N2 H31 2.6297 no . .
N3 H1 3.2295 no . .
N3 H2 3.2329 no . .
C1 H17 2.7154 no . .
C1 H19 3.0965 no . .
C1 H22 3.0946 no . .
C2 H2 3.2350 no . .
C2 H7 3.1555 no . .
C2 H12 2.8476 no . .
C2 H17 2.4452 no . .
C2 H19 3.4529 no . .
C2 H22 2.8594 no . .
C3 H5 2.8574 no . .
C3 H7 2.8305 no . .
C3 H11 3.5729 no . .
C3 H12 2.4349 no . .
C3 H13 3.5622 no . .
C3 H17 3.5225 no . .
C4 H1 3.2353 no . .
C4 H5 2.9163 no . .
C4 H7 3.4508 no . .
C4 H12 3.0523 no . .
C4 H23 2.7281 no . .
C4 H26 2.9442 no . .
C4 H28 2.9199 no . .
C5 H23 2.9974 no . .
C5 H25 3.5302 no . .
C5 H26 2.7318 no . .
C5 H28 3.2495 no . .
C6 H1 2.6392 no . .
C6 H2 2.6806 no . .
C6 H3 3.2283 no . .
C6 H4 3.2449 no . .
C6 H5 2.7789 no . .
C6 H6 3.3064 no . .
C6 H7 2.7775 no . .
C6 H11 3.1350 no . .
C6 H12 2.5695 no . .
C6 H13 3.1437 no . .
C7 H1 3.4250 no . .
C7 H2 3.2978 no . .
C8 H4 3.2068 no . .
C8 H5 3.1352 no . .
C8 H6 2.5590 no . .
C8 H7 3.1346 no . .
C8 H8 2.7449 no . .
C8 H9 3.2737 no . .
C8 H10 2.7449 no . .
C10 H3 3.2053 no . .
C10 H8 3.1267 no . .
C10 H9 2.5529 no . .
C10 H10 3.1224 no . .
C10 H11 2.7597 no . .
C10 H12 3.3011 no . .
C10 H13 2.7604 no . .
C11 H1 3.2726 no . .
C11 H2 3.5181 no . .
C12 H2 3.4396 no . .
C12 H3 2.6564 no . .
C13 H3 2.6308 no . .
C13 H4 2.6606 no . .
C14 H1 3.5001 no . .
C14 H4 2.6610 no . .
C15 H1 2.8884 no . .
C16 H17 3.3081 no . .
C16 H18 2.6773 no . .
C16 H19 2.6261 no . .
C16 H20 2.6620 no . .
C16 H21 2.7103 no . .
C16 H22 3.3300 no . .
C17 H1 2.8151 no . .
C17 H14 2.6371 no . .
C17 H15 2.6644 no . .
C17 H16 3.3091 no . .
C17 H20 3.3692 no . .
C17 H21 2.7355 no . .
C17 H22 2.7577 no . .
C18 H1 2.9021 no . .
C18 H14 3.3320 no . .
C18 H15 2.7049 no . .
C18 H16 2.6630 no . .
C18 H17 2.7509 no . .
C18 H18 2.7411 no . .
C18 H19 3.3698 no . .
C19 H2 2.8301 no . .
C20 H2 2.8058 no . .
C20 H26 3.2863 no . .
C20 H27 3.0494 no . .
C20 H28 2.5461 no . .
C20 H29 2.6551 no . .
C20 H30 2.6832 no . .
C20 H31 3.3261 no . .
C21 H2 2.7767 no . .
C21 H23 2.7682 no . .
C21 H24 2.7477 no . .
C21 H25 3.3731 no . .
C21 H29 3.3084 no . .
C21 H30 2.6734 no . .
C21 H31 2.6322 no . .
C22 H23 3.3242 no . .
C22 H24 2.6938 no . .
C22 H25 2.6488 no . .
C22 H26 2.9537 no . .
C22 H27 2.4253 no . .
C22 H28 3.2240 no . .
C23 H19 3.5833 no . .
C23 H32 2.6371 no . .
C25 H31 3.3009 no . .
C26 H31 3.2595 no . .
C27 H31 3.5150 no . .
C27 H32 2.6126 no . .
C28 H33 2.6180 no . .
C32 H33 2.6419 no . .
C33 H34 2.6363 no . .
C34 H14 3.5858 no . .
C34 H16 3.4715 no . .
C37 H34 2.6449 no . .
H1 H7 3.2812 no . .
H1 H12 3.0634 no . .
H1 H17 2.0717 no . .
H1 H18 3.4636 no . .
H1 H19 3.3849 no . .
H1 H20 3.5100 no . .
H1 H21 3.5265 no . .
H1 H22 2.1909 no . .
H2 H5 2.8360 no . .
H2 H12 3.3776 no . .
H2 H23 2.0842 no . .
H2 H24 3.4179 no . .
H2 H25 3.4256 no . .
H2 H26 2.8365 no . .
H2 H28 2.3312 no . .
H3 H5 3.3026 no . .
H3 H6 2.3378 no . .
H3 H7 3.3032 no . .
H3 H8 2.6701 no . .
H3 H9 3.5397 no . .
H3 H10 2.6856 no . .
H4 H8 3.3036 no . .
H4 H9 2.3454 no . .
H4 H10 3.3101 no . .
H4 H11 2.7034 no . .
H4 H12 3.5719 no . .
H4 H13 2.7012 no . .
H5 H26 3.1837 no . .
H5 H28 3.1077 no . .
H7 H17 3.1737 no . .
H14 H17 3.5054 no . .
H14 H18 2.9409 no . .
H14 H19 2.4259 no . .
H14 H20 3.5326 no . .
H14 H21 3.5881 no . .
H15 H17 3.5503 no . .
H15 H18 2.5100 no . .
H15 H19 2.9055 no . .
H15 H20 2.9547 no . .
H15 H21 2.5602 no . .
H15 H22 3.5843 no . .
H16 H18 3.5555 no . .
H16 H19 3.5038 no . .
H16 H20 2.4633 no . .
H16 H21 2.9659 no . .
H16 H22 3.5292 no . .
H17 H21 3.0199 no . .
H17 H22 2.6093 no . .
H18 H21 2.5749 no . .
H18 H22 3.0383 no . .
H23 H26 3.3835 no . .
H23 H27 3.4353 no . .
H23 H28 2.4761 no . .
H23 H29 3.5237 no . .
H23 H30 3.5661 no . .
H24 H27 2.9793 no . .
H24 H28 2.6302 no . .
H24 H29 2.9545 no . .
H24 H30 2.5295 no . .
H24 H31 3.5721 no . .
H25 H28 3.4724 no . .
H25 H29 2.4511 no . .
H25 H30 2.9299 no . .
H25 H31 3.5248 no . .
H26 H30 3.3337 no . .
H26 H31 2.8378 no . .
H27 H29 3.3632 no . .
H27 H30 2.3342 no . .
H27 H31 2.4858 no . .
H28 H30 3.3065 no . .
H28 H31 3.5311 no . .
H31 H32 3.3582 no . .
F1 H25 3.0589 no . 4_455
F1 H29 2.5370 no . 4_455
F1 H30 3.4693 no . 4_455
F2 H29 3.2835 no . 4_455
F4 H4 3.2154 no . 2_655
F4 H5 3.1429 no . 4_555
F4 H9 2.6114 no . 2_655
F4 H28 2.8085 no . 4_555
F4 H33 2.6716 no . 4_455
F5 H9 2.6908 no . 2_655
F5 H10 3.2011 no . 2_655
F5 H23 3.1994 no . 4_555
F5 H24 2.9158 no . 4_555
F5 H27 3.5632 no . 4_555
F5 H28 2.6443 no . 4_555
F6 H4 3.1854 no . 2_655
F6 H9 3.0779 no . 2_655
F6 H34 2.8020 no . 4_454
F7 H3 3.1667 no . 1_655
F7 H4 2.8329 no . 3_755
F7 H6 3.3015 no . 1_655
F7 H11 3.1718 no . 3_755
F9 H3 2.7908 no . 1_655
F9 H6 3.3461 no . 1_655
F9 H11 3.4610 no . 3_755
F9 H15 2.8002 no . 3_756
F9 H20 3.4325 no . 3_756
F9 H21 2.4780 no . 3_756
F10 H24 2.7267 no . 4_555
F10 H25 3.2463 no . 4_555
F10 H30 3.1367 no . 4_555
F11 H24 3.0772 no . 4_555
F12 H5 3.2691 no . 1_655
F12 H26 2.9251 no . 1_655
F12 H27 2.9208 no . 1_655
F12 H28 3.0261 no . 1_655
F12 H32 3.5953 no . 4_554
F13 H25 3.5885 no . 1_556
F13 H26 3.0670 no . 4_555
F13 H27 2.7758 no . 4_555
F13 H31 3.2626 no . 4_555
F13 H32 2.8452 no . 4_555
F14 H23 3.5676 no . 1_556
F14 H24 3.4530 no . 1_556
F14 H25 3.1447 no . 1_556
F15 H4 3.4851 no . 3_756
F15 H13 2.9901 no . 3_756
F15 H32 2.8583 no . 4_555
F16 H6 3.3614 no . 1_655
F16 H7 2.5926 no . 1_655
F16 H17 3.4093 no . 1_655
F16 H19 3.2204 no . 1_655
F17 H1 2.6825 no . 3_756
F17 H6 3.5174 no . 1_655
F17 H7 3.0714 no . 1_655
F17 H17 2.9355 no . 3_756
F17 H18 3.5126 no . 3_756
F17 H21 3.3109 no . 3_756
F17 H22 2.7155 no . 3_756
F18 H4 3.5037 no . 3_756
F18 H17 3.5783 no . 1_655
F18 H18 3.1442 no . 1_655
F18 H19 3.1538 no . 1_655
O1 H20 2.9489 no . 3_756
O1 H22 3.0683 no . 3_756
O4 H27 2.9722 no . 4_555
O4 H28 3.2691 no . 4_555
O5 H20 3.3993 no . 3_756
O5 H21 2.8686 no . 3_756
O6 H24 3.5320 no . 4_555
O6 H30 3.4821 no . 4_555
O7 H21 3.4287 no . 3_756
O7 H22 3.1391 no . 3_756
O8 H27 2.9095 no . 4_555
O8 H30 3.4830 no . 4_555
N1 H20 2.8966 no . 3_756
N1 H22 3.5557 no . 3_756
C1 H20 3.1247 no . 3_756
C2 H20 3.5359 no . 3_756
C6 H8 3.0570 no . 3_655
C7 H8 3.4603 no . 3_655
C7 H9 3.5795 no . 3_655
C8 H4 3.5809 no . 3_655
C8 H8 3.5572 no . 3_655
C8 H18 3.0455 no . 3_656
C9 H8 3.3318 no . 3_655
C9 H18 3.5689 no . 3_656
C10 H8 2.8845 no . 3_655
C10 H34 3.2708 no . 3_756
C11 H8 2.7356 no . 3_655
C11 H34 3.4150 no . 3_756
C12 H33 3.5694 no . 1_455
C14 H8 3.3150 no . 3_655
C14 H16 3.4284 no . 3_756
C14 H34 3.3299 no . 3_756
C18 H20 3.1898 no . 3_756
C23 H29 3.4440 no . 4_455
C25 H33 3.3332 no . 4_455
C26 H27 3.5207 no . 4_555
C26 H28 3.4134 no . 4_555
C27 H9 3.0108 no . 2_655
C27 H28 3.0786 no . 4_555
C28 H3 3.4791 no . 1_655
C28 H6 3.4150 no . 1_655
C28 H21 3.3902 no . 3_756
C29 H6 3.1342 no . 1_655
C29 H21 3.3219 no . 3_756
C30 H5 3.5359 no . 1_655
C30 H6 3.0190 no . 1_655
C32 H24 3.3906 no . 4_555
C33 H13 3.5558 no . 3_756
C33 H27 3.5520 no . 4_555
C33 H32 3.4330 no . 4_555
C34 H13 3.5118 no . 3_756
C34 H27 3.2724 no . 4_555
C34 H30 3.4037 no . 4_555
C34 H31 3.4979 no . 4_555
C35 H13 2.9873 no . 3_756
C35 H30 3.3677 no . 4_555
C35 H31 3.5318 no . 4_555
C36 H22 3.3986 no . 3_756
C36 H30 3.4331 no . 4_555
C37 H7 3.4130 no . 1_655
C37 H22 3.5797 no . 3_756
H1 F17 2.6825 no . 3_756
H1 H20 3.5869 no . 3_756
H2 H8 3.2686 no . 3_655
H2 H9 3.3341 no . 3_655
H3 F7 3.1667 no . 1_455
H3 F9 2.7908 no . 1_455
H3 C28 3.4791 no . 1_455
H3 H4 3.4664 no . 3_655
H3 H15 3.3113 no . 3_656
H3 H18 2.7423 no . 3_656
H3 H21 3.4742 no . 3_656
H4 F4 3.2154 no . 2_645
H4 F6 3.1854 no . 2_645
H4 F7 2.8329 no . 3_755
H4 F15 3.4851 no . 3_756
H4 F18 3.5037 no . 3_756
H4 C8 3.5809 no . 3_655
H4 H3 3.4664 no . 3_655
H4 H8 3.2384 no . 3_655
H4 H34 3.0165 no . 3_756
H5 F4 3.1429 no . 4_454
H5 F12 3.2691 no . 1_455
H5 C30 3.5359 no . 1_455
H5 H33 3.2292 no . 1_455
H6 F7 3.3015 no . 1_455
H6 F9 3.3461 no . 1_455
H6 F16 3.3614 no . 1_455
H6 F17 3.5174 no . 1_455
H6 C28 3.4150 no . 1_455
H6 C29 3.1342 no . 1_455
H6 C30 3.0190 no . 1_455
H6 H21 3.4400 no . 3_656
H6 H33 3.0078 no . 1_455
H7 F16 2.5926 no . 1_455
H7 F17 3.0714 no . 1_455
H7 C37 3.4130 no . 1_455
H8 C6 3.0570 no . 3_655
H8 C7 3.4603 no . 3_655
H8 C8 3.5572 no . 3_655
H8 C9 3.3318 no . 3_655
H8 C10 2.8845 no . 3_655
H8 C11 2.7356 no . 3_655
H8 C14 3.3150 no . 3_655
H8 H2 3.2686 no . 3_655
H8 H4 3.2384 no . 3_655
H8 H11 2.9485 no . 3_655
H9 F4 2.6114 no . 2_645
H9 F5 2.6908 no . 2_645
H9 F6 3.0779 no . 2_645
H9 C7 3.5795 no . 3_655
H9 C27 3.0108 no . 2_645
H9 H2 3.3341 no . 3_655
H10 F5 3.2011 no . 2_645
H10 H14 3.4959 no . 3_656
H10 H15 3.0346 no . 3_656
H10 H18 3.1501 no . 3_656
H10 H19 3.5508 no . 3_656
H11 F7 3.1718 no . 3_755
H11 F9 3.4610 no . 3_755
H11 H8 2.9485 no . 3_655
H12 H16 3.1240 no . 3_756
H13 F15 2.9901 no . 3_756
H13 C33 3.5558 no . 3_756
H13 C34 3.5118 no . 3_756
H13 C35 2.9873 no . 3_756
H13 H16 2.8747 no . 3_756
H13 H34 2.5379 no . 3_756
H14 H10 3.4959 no . 3_656
H15 F9 2.8002 no . 3_756
H15 H3 3.3113 no . 3_656
H15 H10 3.0346 no . 3_656
H16 C14 3.4284 no . 3_756
H16 H12 3.1240 no . 3_756
H16 H13 2.8747 no . 3_756
H17 F16 3.4093 no . 1_455
H17 F17 2.9355 no . 3_756
H17 F18 3.5783 no . 1_455
H18 F17 3.5126 no . 3_756
H18 F18 3.1442 no . 1_455
H18 C8 3.0455 no . 3_656
H18 C9 3.5689 no . 3_656
H18 H3 2.7423 no . 3_656
H18 H10 3.1501 no . 3_656
H19 F16 3.2204 no . 1_455
H19 F18 3.1538 no . 1_455
H19 H10 3.5508 no . 3_656
H20 F9 3.4325 no . 3_756
H20 O1 2.9489 no . 3_756
H20 O5 3.3993 no . 3_756
H20 N1 2.8966 no . 3_756
H20 C1 3.1247 no . 3_756
H20 C2 3.5359 no . 3_756
H20 C18 3.1898 no . 3_756
H20 H1 3.5869 no . 3_756
H20 H20 2.6814 no . 3_756
H20 H22 2.9971 no . 3_756
H21 F9 2.4780 no . 3_756
H21 F17 3.3109 no . 3_756
H21 O5 2.8686 no . 3_756
H21 O7 3.4287 no . 3_756
H21 C28 3.3902 no . 3_756
H21 C29 3.3219 no . 3_756
H21 H3 3.4742 no . 3_656
H21 H6 3.4400 no . 3_656
H22 F17 2.7155 no . 3_756
H22 O1 3.0683 no . 3_756
H22 O7 3.1391 no . 3_756
H22 N1 3.5557 no . 3_756
H22 C36 3.3986 no . 3_756
H22 C37 3.5797 no . 3_756
H22 H20 2.9971 no . 3_756
H23 F5 3.1994 no . 4_454
H23 F14 3.5676 no . 1_554
H24 F5 2.9158 no . 4_454
H24 F10 2.7267 no . 4_454
H24 F11 3.0772 no . 4_454
H24 F14 3.4530 no . 1_554
H24 O6 3.5320 no . 4_454
H24 C32 3.3906 no . 4_454
H25 F1 3.0589 no . 4_554
H25 F10 3.2463 no . 4_454
H25 F13 3.5885 no . 1_554
H25 F14 3.1447 no . 1_554
H26 F12 2.9251 no . 1_455
H26 F13 3.0670 no . 4_454
H27 F5 3.5632 no . 4_454
H27 F12 2.9208 no . 1_455
H27 F13 2.7758 no . 4_454
H27 O4 2.9722 no . 4_454
H27 O8 2.9095 no . 4_454
H27 C26 3.5207 no . 4_454
H27 C33 3.5520 no . 4_454
H27 C34 3.2724 no . 4_454
H28 F4 2.8085 no . 4_454
H28 F5 2.6443 no . 4_454
H28 F12 3.0261 no . 1_455
H28 O4 3.2691 no . 4_454
H28 C26 3.4134 no . 4_454
H28 C27 3.0786 no . 4_454
H29 F1 2.5370 no . 4_554
H29 F2 3.2835 no . 4_554
H29 C23 3.4440 no . 4_554
H30 F1 3.4693 no . 4_554
H30 F10 3.1367 no . 4_454
H30 O6 3.4821 no . 4_454
H30 O8 3.4830 no . 4_454
H30 C34 3.4037 no . 4_454
H30 C35 3.3677 no . 4_454
H30 C36 3.4331 no . 4_454
H31 F13 3.2626 no . 4_454
H31 C34 3.4979 no . 4_454
H31 C35 3.5318 no . 4_454
H32 F12 3.5953 no . 4_455
H32 F13 2.8452 no . 4_454
H32 F15 2.8583 no . 4_454
H32 C33 3.4330 no . 4_454
H32 H33 2.9177 no . 4_455
H33 F4 2.6716 no . 4_554
H33 C12 3.5694 no . 1_655
H33 C25 3.3332 no . 4_554
H33 H5 3.2292 no . 1_655
H33 H6 3.0078 no . 1_655
H33 H32 2.9177 no . 4_554
H34 F6 2.8020 no . 4_555
H34 C10 3.2708 no . 3_756
H34 C11 3.4150 no . 3_756
H34 C14 3.3299 no . 3_756
H34 H4 3.0165 no . 3_756
H34 H13 2.5379 no . 3_756

#==============================================================================
#     End of CIF
#==============================================================================
_chemical_name_systematic        Y-MesPyBN
_chemical_name_common            
'mesitylpyridinediyl bisnitroxide yttrium complex'
_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: heptane-dichloromethane'
_exptl_crystal_preparation       'Magnetic properties'
