# Electronic Supplementary Material (ESI) for ChemComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# 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_4x01
_database_code_depnum_ccdc_archive 'CCDC 1531627'
_audit_update_record             
;
2017-02-08 deposited with the CCDC.
2017-03-31 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C29 H29 N O4'
_chemical_formula_moiety         'C29 H29 N O4'
_chemical_formula_weight         455.55
_chemical_melting_point          ?
_chemical_absolute_configuration ad

#==============================================================================
# CRYSTAL DATA
_space_group_crystal_system      monoclinic
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
_space_group_IT_number           4
loop_
_symmetry_equiv_pos_site_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 -X,1/2+Y,-Z
#------------------------------------------------------------------------------
_cell_length_a                   12.1816(3)
_cell_length_b                   7.75707(17)
_cell_length_c                   12.8655(3)
_cell_angle_alpha                90.0000
_cell_angle_beta                 101.4395(14)
_cell_angle_gamma                90.0000
_cell_volume                     1191.56(5)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9287
_cell_measurement_theta_min      3.50
_cell_measurement_theta_max      68.23
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_crystal_density_diffrn    1.270
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             484.00
_exptl_absorpt_coefficient_mu    0.675
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.824
_exptl_absorpt_correction_T_max  0.935

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

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            12380
_diffrn_reflns_av_R_equivalents  0.0376
_diffrn_reflns_theta_max         68.250
_diffrn_reflns_theta_min         3.505
_diffrn_reflns_theta_full        68.250
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_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) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             4104
_reflns_number_gt                2677
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_all          0.1006
_refine_ls_R_factor_gt           0.0486
_refine_ls_wR_factor_ref         0.1620
_refine_ls_wR_factor_gt          0.1071
_refine_ls_number_restraints     1
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         4104
_refine_ls_number_parameters     307
_refine_ls_goodness_of_fit_ref   1.158
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0495P)²+0.9892P] where P=(Fo²+2Fc²)/3'
_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         0.31
_refine_diff_density_min         -0.28
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  1750 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.1(4)

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 for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(Vol. C, Table 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
International Tables for Crystallography
(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_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.7279(3) 0.1613(5) -0.1971(2) 0.0450(8) Uani 1 2 d . . .
O2 O 0.5746(2) 0.4296(4) 0.2628(2) 0.0418(8) Uani 1 2 d . . .
O3 O 0.9555(2) 0.1449(4) 0.1490(2) 0.0446(8) Uani 1 2 d . . .
O4 O 0.8194(3) -0.2709(5) 0.1113(3) 0.0480(8) Uani 1 2 d . . .
N5 N 0.7138(3) 0.2258(5) 0.2938(3) 0.0314(8) Uani 1 2 d . . .
C6 C 0.6114(3) 0.2881(6) 0.2987(3) 0.0342(10) Uani 1 2 d . . .
C7 C 0.5555(3) 0.1573(6) 0.3553(3) 0.0323(9) Uani 1 2 d . . .
C8 C 0.7686(4) -0.0814(6) 0.2778(4) 0.0374(10) Uani 1 2 d . . .
C9 C 0.8294(4) 0.0851(6) 0.4509(3) 0.0332(10) Uani 1 2 d . . .
C10 C 0.6272(3) 0.0270(6) 0.3829(4) 0.0371(11) Uani 1 2 d . . .
C11 C 0.8838(4) 0.1994(6) 0.6285(3) 0.0405(11) Uani 1 2 d . . .
C12 C 0.7777(4) 0.2760(6) 0.1248(3) 0.0358(10) Uani 1 2 d . . .
C13 C 0.6784(4) -0.1219(6) 0.1800(4) 0.0412(11) Uani 1 2 d . . .
C14 C 0.7241(4) -0.2145(6) 0.0956(4) 0.0389(11) Uani 1 2 d . . .
C15 C 0.6805(4) 0.3275(6) 0.0572(4) 0.0403(11) Uani 1 2 d . . .
C16 C 0.2513(4) 0.2783(6) 0.3286(4) 0.0430(12) Uani 1 2 d . . .
C17 C 0.4417(3) 0.1753(6) 0.3781(3) 0.0359(10) Uani 1 2 d . . .
C18 C 0.6588(4) 0.2946(6) -0.0514(3) 0.0387(11) Uani 1 2 d . . .
C19 C 0.7392(3) 0.2051(6) -0.0923(3) 0.0364(10) Uani 1 2 d . . .
C20 C 0.8587(3) 0.1902(6) 0.0804(3) 0.0363(10) Uani 1 2 d . . .
C21 C 0.2241(4) 0.1975(6) 0.4163(4) 0.0429(11) Uani 1 2 d . . .
C22 C 0.4140(4) 0.0975(6) 0.4658(4) 0.0372(10) Uani 1 2 d . . .
C23 C 0.9858(4) 0.1170(6) 0.6423(4) 0.0402(11) Uani 1 2 d . . .
C24 C 0.3057(4) 0.1093(6) 0.4860(4) 0.0409(11) Uani 1 2 d . . .
C25 C 0.7944(4) 0.3159(6) 0.2410(3) 0.0364(10) Uani 1 2 d . . .
C26 C 0.9347(4) 0.0066(6) 0.4627(4) 0.0368(10) Uani 1 2 d . . .
C27 C 0.8384(4) 0.1520(6) -0.0275(3) 0.0374(10) Uani 1 2 d . . .
C28 C 0.7370(4) 0.0594(6) 0.3505(3) 0.0328(10) Uani 1 2 d . . .
C29 C 0.6286(4) 0.2202(7) -0.2685(4) 0.0484(13) Uani 1 2 d . . .
C30 C 0.8060(4) 0.1850(6) 0.5346(3) 0.0374(10) Uani 1 2 d . . .
C31 C 0.3591(3) 0.2699(6) 0.3101(4) 0.0389(11) Uani 1 2 d . . .
C32 C 1.0110(4) 0.0251(6) 0.5579(4) 0.0375(11) Uani 1 2 d . . .
C33 C 1.0355(4) 0.0433(8) 0.1086(4) 0.0568(15) Uani 1 2 d . . .
C34 C 0.6473(4) -0.2323(7) -0.0103(4) 0.0509(13) Uani 1 2 d . . .
H35 H 0.83754 -0.04534 0.25401 0.0449 Uiso 1 2 calc R . .
H36 H 0.78609 -0.18844 0.31976 0.0449 Uiso 1 2 calc R . .
H37 H 0.61061 -0.07396 0.41864 0.0445 Uiso 1 2 calc R . .
H38 H 0.86644 0.26741 0.68447 0.0486 Uiso 1 2 calc R . .
H39 H 0.61959 -0.19373 0.20157 0.0494 Uiso 1 2 calc R . .
H40 H 0.64318 -0.01278 0.15046 0.0494 Uiso 1 2 calc R . .
H41 H 0.6259 0.38835 0.08618 0.0484 Uiso 1 2 calc R . .
H42 H 0.19543 0.33971 0.28083 0.0516 Uiso 1 2 calc R . .
H43 H 0.59121 0.33207 -0.09582 0.0464 Uiso 1 2 calc R . .
H44 H 0.14973 0.20294 0.42839 0.0515 Uiso 1 2 calc R . .
H45 H 0.46944 0.0349 0.51332 0.0446 Uiso 1 2 calc R . .
H46 H 1.03742 0.12307 0.70807 0.0483 Uiso 1 2 calc R . .
H47 H 0.28827 0.05687 0.54751 0.0491 Uiso 1 2 calc R . .
H48 H 0.87137 0.28263 0.27577 0.0437 Uiso 1 2 calc R . .
H49 H 0.78677 0.44172 0.2502 0.0437 Uiso 1 2 calc R . .
H50 H 0.95383 -0.05838 0.40623 0.0442 Uiso 1 2 calc R . .
H51 H 0.89236 0.08977 -0.05658 0.0448 Uiso 1 2 calc R . .
H52 H 0.62561 0.34645 -0.26685 0.0581 Uiso 1 2 calc R . .
H53 H 0.56221 0.1728 -0.24636 0.0581 Uiso 1 2 calc R . .
H54 H 0.63024 0.18157 -0.34063 0.0581 Uiso 1 2 calc R . .
H55 H 0.73626 0.24327 0.52691 0.0448 Uiso 1 2 calc R . .
H56 H 0.37737 0.32868 0.25102 0.0467 Uiso 1 2 calc R . .
H57 H 1.08265 -0.02701 0.56529 0.0450 Uiso 1 2 calc R . .
H58 H 1.06106 0.10676 0.05195 0.0682 Uiso 1 2 calc R . .
H59 H 1.00079 -0.06532 0.0804 0.0682 Uiso 1 2 calc R . .
H60 H 1.09966 0.01886 0.16589 0.0682 Uiso 1 2 calc R . .
H61 H 0.68447 -0.2994 -0.05786 0.0611 Uiso 1 2 calc R . .
H62 H 0.62848 -0.11767 -0.04068 0.0611 Uiso 1 2 calc R . .
H63 H 0.57858 -0.29149 -0.00164 0.0611 Uiso 1 2 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.1'

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

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 C19 1.371(5) yes . .
O1 C29 1.441(5) yes . .
O2 C6 1.239(5) yes . .
O3 C20 1.371(5) yes . .
O3 C33 1.429(7) yes . .
O4 C14 1.219(6) yes . .
N5 C6 1.351(5) yes . .
N5 C25 1.475(6) yes . .
N5 C28 1.482(5) yes . .
C6 C7 1.491(6) yes . .
C7 C10 1.338(6) yes . .
C7 C17 1.479(6) yes . .
C8 C13 1.530(6) yes . .
C8 C28 1.535(7) yes . .
C9 C26 1.401(6) yes . .
C9 C28 1.550(5) yes . .
C9 C30 1.401(6) yes . .
C10 C28 1.499(6) yes . .
C11 C23 1.377(6) yes . .
C11 C30 1.383(5) yes . .
C12 C15 1.382(6) yes . .
C12 C20 1.402(7) yes . .
C12 C25 1.500(6) yes . .
C13 C14 1.499(7) yes . .
C14 C34 1.498(6) yes . .
C15 C18 1.393(6) yes . .
C16 C21 1.388(7) yes . .
C16 C31 1.381(6) yes . .
C17 C22 1.380(7) yes . .
C17 C31 1.403(6) yes . .
C18 C19 1.387(7) yes . .
C19 C27 1.388(6) yes . .
C20 C27 1.392(6) yes . .
C21 C24 1.381(6) yes . .
C22 C24 1.397(7) yes . .
C23 C32 1.383(7) yes . .
C26 C32 1.391(6) yes . .
C8 H35 0.990 no . .
C8 H36 0.990 no . .
C10 H37 0.950 no . .
C11 H38 0.950 no . .
C13 H39 0.990 no . .
C13 H40 0.990 no . .
C15 H41 0.950 no . .
C16 H42 0.950 no . .
C18 H43 0.950 no . .
C21 H44 0.950 no . .
C22 H45 0.950 no . .
C23 H46 0.950 no . .
C24 H47 0.950 no . .
C25 H48 0.990 no . .
C25 H49 0.990 no . .
C26 H50 0.950 no . .
C27 H51 0.950 no . .
C29 H52 0.980 no . .
C29 H53 0.980 no . .
C29 H54 0.980 no . .
C30 H55 0.950 no . .
C31 H56 0.950 no . .
C32 H57 0.950 no . .
C33 H58 0.980 no . .
C33 H59 0.980 no . .
C33 H60 0.980 no . .
C34 H61 0.980 no . .
C34 H62 0.980 no . .
C34 H63 0.980 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
C19 O1 C29 117.1(4) yes . . .
C20 O3 C33 118.0(4) yes . . .
C6 N5 C25 123.8(4) yes . . .
C6 N5 C28 112.1(4) yes . . .
C25 N5 C28 124.1(3) yes . . .
O2 C6 N5 124.7(4) yes . . .
O2 C6 C7 128.1(4) yes . . .
N5 C6 C7 107.1(3) yes . . .
C6 C7 C10 107.8(4) yes . . .
C6 C7 C17 124.8(4) yes . . .
C10 C7 C17 127.4(4) yes . . .
C13 C8 C28 114.9(4) yes . . .
C26 C9 C28 122.2(4) yes . . .
C26 C9 C30 118.6(4) yes . . .
C28 C9 C30 119.2(4) yes . . .
C7 C10 C28 111.8(4) yes . . .
C23 C11 C30 121.3(4) yes . . .
C15 C12 C20 117.7(4) yes . . .
C15 C12 C25 119.8(4) yes . . .
C20 C12 C25 122.5(4) yes . . .
C8 C13 C14 112.7(4) yes . . .
O4 C14 C13 122.0(4) yes . . .
O4 C14 C34 121.4(4) yes . . .
C13 C14 C34 116.6(4) yes . . .
C12 C15 C18 123.2(4) yes . . .
C21 C16 C31 120.5(4) yes . . .
C7 C17 C22 120.8(4) yes . . .
C7 C17 C31 120.7(4) yes . . .
C22 C17 C31 118.5(4) yes . . .
C15 C18 C19 117.7(4) yes . . .
O1 C19 C18 123.9(3) yes . . .
O1 C19 C27 115.0(4) yes . . .
C18 C19 C27 121.1(4) yes . . .
O3 C20 C12 116.3(4) yes . . .
O3 C20 C27 123.1(4) yes . . .
C12 C20 C27 120.5(4) yes . . .
C16 C21 C24 119.7(4) yes . . .
C17 C22 C24 121.2(4) yes . . .
C11 C23 C32 118.2(4) yes . . .
C21 C24 C22 119.7(4) yes . . .
N5 C25 C12 113.0(3) yes . . .
C9 C26 C32 119.2(4) yes . . .
C19 C27 C20 119.8(4) yes . . .
N5 C28 C8 111.5(4) yes . . .
N5 C28 C9 109.5(3) yes . . .
N5 C28 C10 100.9(3) yes . . .
C8 C28 C9 111.8(3) yes . . .
C8 C28 C10 113.3(4) yes . . .
C9 C28 C10 109.3(4) yes . . .
C9 C30 C11 120.4(4) yes . . .
C16 C31 C17 120.4(4) yes . . .
C23 C32 C26 122.1(4) yes . . .
C13 C8 H35 108.545 no . . .
C13 C8 H36 108.544 no . . .
C28 C8 H35 108.543 no . . .
C28 C8 H36 108.546 no . . .
H35 C8 H36 107.536 no . . .
C7 C10 H37 124.096 no . . .
C28 C10 H37 124.099 no . . .
C23 C11 H38 119.350 no . . .
C30 C11 H38 119.336 no . . .
C8 C13 H39 109.064 no . . .
C8 C13 H40 109.058 no . . .
C14 C13 H39 109.058 no . . .
C14 C13 H40 109.055 no . . .
H39 C13 H40 107.822 no . . .
C12 C15 H41 118.420 no . . .
C18 C15 H41 118.422 no . . .
C21 C16 H42 119.747 no . . .
C31 C16 H42 119.750 no . . .
C15 C18 H43 121.158 no . . .
C19 C18 H43 121.164 no . . .
C16 C21 H44 120.175 no . . .
C24 C21 H44 120.175 no . . .
C17 C22 H45 119.413 no . . .
C24 C22 H45 119.419 no . . .
C11 C23 H46 120.896 no . . .
C32 C23 H46 120.904 no . . .
C21 C24 H47 120.133 no . . .
C22 C24 H47 120.138 no . . .
N5 C25 H48 108.991 no . . .
N5 C25 H49 108.995 no . . .
C12 C25 H48 108.992 no . . .
C12 C25 H49 108.993 no . . .
H48 C25 H49 107.778 no . . .
C9 C26 H50 120.418 no . . .
C32 C26 H50 120.420 no . . .
C19 C27 H51 120.107 no . . .
C20 C27 H51 120.102 no . . .
O1 C29 H52 109.466 no . . .
O1 C29 H53 109.469 no . . .
O1 C29 H54 109.469 no . . .
H52 C29 H53 109.473 no . . .
H52 C29 H54 109.476 no . . .
H53 C29 H54 109.474 no . . .
C9 C30 H55 119.781 no . . .
C11 C30 H55 119.776 no . . .
C16 C31 H56 119.788 no . . .
C17 C31 H56 119.799 no . . .
C23 C32 H57 118.939 no . . .
C26 C32 H57 118.944 no . . .
O3 C33 H58 109.471 no . . .
O3 C33 H59 109.468 no . . .
O3 C33 H60 109.467 no . . .
H58 C33 H59 109.479 no . . .
H58 C33 H60 109.475 no . . .
H59 C33 H60 109.467 no . . .
C14 C34 H61 109.476 no . . .
C14 C34 H62 109.472 no . . .
C14 C34 H63 109.473 no . . .
H61 C34 H62 109.472 no . . .
H61 C34 H63 109.467 no . . .
H62 C34 H63 109.467 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
C29 O1 C19 C18 3.1(6) no . . . .
C29 O1 C19 C27 -177.3(4) no . . . .
C33 O3 C20 C12 174.3(4) no . . . .
C33 O3 C20 C27 -4.5(6) no . . . .
C6 N5 C25 C12 -87.0(4) no . . . .
C25 N5 C6 O2 -2.5(6) no . . . .
C25 N5 C6 C7 178.3(3) no . . . .
C6 N5 C28 C8 124.7(3) no . . . .
C6 N5 C28 C9 -111.1(3) no . . . .
C6 N5 C28 C10 4.1(4) no . . . .
C28 N5 C6 O2 175.7(3) no . . . .
C28 N5 C6 C7 -3.5(4) no . . . .
C25 N5 C28 C8 -57.1(4) no . . . .
C25 N5 C28 C9 67.1(5) no . . . .
C25 N5 C28 C10 -177.7(3) no . . . .
C28 N5 C25 C12 95.0(4) no . . . .
O2 C6 C7 C10 -177.9(4) no . . . .
O2 C6 C7 C17 0.6(7) no . . . .
N5 C6 C7 C10 1.2(4) no . . . .
N5 C6 C7 C17 179.7(3) no . . . .
C6 C7 C10 C28 1.5(5) no . . . .
C6 C7 C17 C22 -150.7(4) no . . . .
C6 C7 C17 C31 30.2(6) no . . . .
C10 C7 C17 C22 27.5(6) no . . . .
C10 C7 C17 C31 -151.7(4) no . . . .
C17 C7 C10 C28 -177.0(3) no . . . .
C13 C8 C28 N5 -60.5(5) no . . . .
C13 C8 C28 C9 176.6(3) no . . . .
C13 C8 C28 C10 52.6(5) no . . . .
C28 C8 C13 C14 161.6(3) no . . . .
C26 C9 C28 N5 -114.8(4) no . . . .
C26 C9 C28 C8 9.3(6) no . . . .
C26 C9 C28 C10 135.5(4) no . . . .
C28 C9 C26 C32 -175.4(4) no . . . .
C26 C9 C30 C11 -2.7(6) no . . . .
C30 C9 C26 C32 2.3(6) no . . . .
C28 C9 C30 C11 175.0(4) no . . . .
C30 C9 C28 N5 67.6(5) no . . . .
C30 C9 C28 C8 -168.4(4) no . . . .
C30 C9 C28 C10 -42.2(5) no . . . .
C7 C10 C28 N5 -3.3(4) no . . . .
C7 C10 C28 C8 -122.6(4) no . . . .
C7 C10 C28 C9 112.1(4) no . . . .
C23 C11 C30 C9 0.1(7) no . . . .
C30 C11 C23 C32 2.9(7) no . . . .
C15 C12 C20 O3 178.2(4) no . . . .
C15 C12 C20 C27 -2.9(7) no . . . .
C20 C12 C15 C18 1.6(7) no . . . .
C15 C12 C25 N5 65.4(5) no . . . .
C25 C12 C15 C18 -179.7(4) no . . . .
C20 C12 C25 N5 -115.9(4) no . . . .
C25 C12 C20 O3 -0.5(7) no . . . .
C25 C12 C20 C27 178.4(4) no . . . .
C8 C13 C14 O4 9.5(6) no . . . .
C8 C13 C14 C34 -169.6(3) no . . . .
C12 C15 C18 C19 0.2(7) no . . . .
C21 C16 C31 C17 2.0(7) no . . . .
C31 C16 C21 C24 0.5(7) no . . . .
C7 C17 C22 C24 -177.9(3) no . . . .
C7 C17 C31 C16 176.4(4) no . . . .
C22 C17 C31 C16 -2.8(6) no . . . .
C31 C17 C22 C24 1.2(6) no . . . .
C15 C18 C19 O1 178.8(4) no . . . .
C15 C18 C19 C27 -0.7(7) no . . . .
O1 C19 C27 C20 179.8(4) no . . . .
C18 C19 C27 C20 -0.7(7) no . . . .
O3 C20 C27 C19 -178.7(4) no . . . .
C12 C20 C27 C19 2.5(7) no . . . .
C16 C21 C24 C22 -2.0(7) no . . . .
C17 C22 C24 C21 1.2(7) no . . . .
C11 C23 C32 C26 -3.4(7) no . . . .
C9 C26 C32 C23 0.8(7) 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
O2 C10 3.487(6) no . .
O2 C12 3.527(6) no . .
O2 C15 3.262(6) no . .
O2 C17 3.109(6) no . .
O2 C25 2.885(5) no . .
O2 C28 3.542(5) no . .
O2 C31 3.071(5) no . .
O3 C8 3.538(6) no . .
O3 C25 2.817(6) no . .
O4 C8 2.768(6) no . .
O4 C33 3.593(6) no . .
N5 C13 3.058(6) no . .
N5 C15 3.092(6) no . .
N5 C20 3.556(6) no . .
N5 C26 3.540(5) no . .
N5 C30 3.096(5) no . .
C6 C8 3.487(6) no . .
C6 C9 3.363(6) no . .
C6 C12 3.303(7) no . .
C6 C15 3.389(7) no . .
C6 C30 3.553(5) no . .
C6 C31 3.110(6) no . .
C7 C8 3.491(6) no . .
C7 C9 3.367(6) no . .
C7 C30 3.448(5) no . .
C8 C12 3.415(7) no . .
C8 C25 3.143(6) no . .
C8 C26 2.882(6) no . .
C9 C23 2.809(6) no . .
C9 C25 3.198(6) no . .
C10 C13 3.029(7) no . .
C10 C22 3.048(7) no . .
C10 C30 2.894(6) no . .
C11 C26 2.774(7) no . .
C12 C13 3.440(7) no . .
C12 C19 2.794(6) no . .
C12 C28 3.474(6) no . .
C14 C20 3.565(7) no . .
C15 C27 2.752(7) no . .
C16 C22 2.760(6) no . .
C17 C21 2.796(6) no . .
C18 C20 2.797(6) no . .
C18 C29 2.804(6) no . .
C24 C31 2.772(7) no . .
C27 C33 2.806(6) no . .
C30 C32 2.750(6) no . .
O1 C11 3.227(6) no . 1_554
O1 C16 3.453(6) no . 2_645
O1 C31 3.441(6) no . 2_645
O2 C24 3.555(5) no . 2_656
O2 C29 3.359(6) no . 2_655
O4 C12 3.560(6) no . 1_545
O4 C15 3.547(6) no . 1_545
C9 C21 3.581(7) no . 2_646
C11 O1 3.227(6) no . 1_556
C12 O4 3.560(6) no . 1_565
C15 O4 3.547(6) no . 1_565
C15 C34 3.527(8) no . 1_565
C16 O1 3.453(6) no . 2_655
C21 C9 3.581(7) no . 2_656
C23 C26 3.524(7) no . 2_756
C24 O2 3.555(5) no . 2_646
C24 C30 3.551(7) no . 2_646
C25 C32 3.538(6) no . 2_756
C26 C23 3.524(7) no . 2_746
C29 O2 3.359(6) no . 2_645
C29 C31 3.542(8) no . 2_645
C30 C24 3.551(7) no . 2_656
C31 O1 3.441(6) no . 2_655
C31 C29 3.542(8) no . 2_655
C32 C25 3.538(6) no . 2_746
C34 C15 3.527(8) no . 1_545
O1 H43 2.6626 no . .
O1 H51 2.4805 no . .
O1 H62 3.3421 no . .
O2 H41 2.4943 no . .
O2 H49 2.6231 no . .
O2 H56 2.5030 no . .
O3 H35 2.6154 no . .
O3 H48 2.3486 no . .
O3 H49 3.5048 no . .
O3 H51 2.6384 no . .
O4 H35 2.5142 no . .
O4 H36 2.8633 no . .
O4 H39 2.9585 no . .
O4 H40 3.0496 no . .
O4 H59 2.8166 no . .
O4 H61 2.4632 no . .
O4 H62 2.9734 no . .
O4 H63 3.0085 no . .
N5 H35 2.6946 no . .
N5 H36 3.3306 no . .
N5 H37 3.2199 no . .
N5 H39 3.5740 no . .
N5 H40 2.6334 no . .
N5 H41 2.9558 no . .
N5 H55 2.9604 no . .
C6 H37 3.2060 no . .
C6 H40 3.0863 no . .
C6 H41 2.8808 no . .
C6 H48 3.2380 no . .
C6 H49 2.6265 no . .
C6 H55 3.0473 no . .
C6 H56 2.8126 no . .
C7 H39 3.5426 no . .
C7 H40 3.3083 no . .
C7 H45 2.6416 no . .
C7 H55 2.8706 no . .
C7 H56 2.6682 no . .
C8 H37 2.8932 no . .
C8 H48 3.0912 no . .
C8 H50 2.5247 no . .
C9 H35 2.7481 no . .
C9 H36 2.6975 no . .
C9 H37 2.8916 no . .
C9 H38 3.2699 no . .
C9 H48 2.8538 no . .
C9 H57 3.2613 no . .
C10 H35 3.3632 no . .
C10 H36 2.7963 no . .
C10 H39 2.8798 no . .
C10 H40 3.0501 no . .
C10 H45 2.7919 no . .
C10 H55 2.6530 no . .
C11 H57 3.2242 no . .
C12 H35 3.0041 no . .
C12 H40 2.8331 no . .
C12 H43 3.2943 no . .
C12 H51 3.2828 no . .
C13 H37 3.3542 no . .
C13 H61 3.3701 no . .
C13 H62 2.7836 no . .
C13 H63 2.7469 no . .
C14 H35 2.5825 no . .
C14 H36 2.8403 no . .
C15 H40 2.9716 no . .
C15 H48 3.2925 no . .
C15 H49 2.7111 no . .
C16 H47 3.2531 no . .
C17 H37 2.7958 no . .
C17 H42 3.2720 no . .
C17 H47 3.2719 no . .
C18 H40 3.5578 no . .
C18 H51 3.2712 no . .
C18 H52 2.7508 no . .
C18 H53 2.7201 no . .
C18 H62 3.2250 no . .
C19 H41 3.2336 no . .
C19 H52 2.6321 no . .
C19 H53 2.6354 no . .
C19 H54 3.2125 no . .
C19 H62 2.9806 no . .
C20 H35 2.9364 no . .
C20 H40 3.3349 no . .
C20 H41 3.2392 no . .
C20 H48 2.5890 no . .
C20 H49 3.1791 no . .
C20 H58 2.6436 no . .
C20 H59 2.6316 no . .
C20 H60 3.2115 no . .
C21 H45 3.2559 no . .
C21 H56 3.2586 no . .
C22 H37 2.9076 no . .
C22 H44 3.2628 no . .
C22 H56 3.2500 no . .
C23 H50 3.2801 no . .
C23 H55 3.2576 no . .
C24 H42 3.2499 no . .
C25 H35 2.8496 no . .
C25 H40 3.2243 no . .
C25 H41 2.6216 no . .
C26 H35 2.7404 no . .
C26 H36 2.7619 no . .
C26 H46 3.2837 no . .
C26 H48 3.1975 no . .
C26 H55 3.2696 no . .
C27 H43 3.2777 no . .
C27 H58 2.7245 no . .
C27 H59 2.7550 no . .
C27 H62 3.2822 no . .
C28 H39 2.9126 no . .
C28 H40 2.6597 no . .
C28 H48 2.6881 no . .
C28 H49 3.3373 no . .
C28 H50 2.7523 no . .
C28 H55 2.6825 no . .
C29 H43 2.5086 no . .
C30 H37 3.2434 no . .
C30 H46 3.2650 no . .
C30 H50 3.2737 no . .
C31 H44 3.2603 no . .
C31 H45 3.2514 no . .
C32 H38 3.2278 no . .
C33 H35 3.4027 no . .
C33 H51 2.4938 no . .
C34 H39 2.8282 no . .
C34 H40 2.6873 no . .
H35 H39 2.8493 no . .
H35 H40 2.4886 no . .
H35 H48 2.5836 no . .
H35 H50 2.1799 no . .
H35 H59 3.2756 no . .
H36 H37 2.8382 no . .
H36 H39 2.2813 no . .
H36 H40 2.8509 no . .
H36 H50 2.3514 no . .
H37 H39 2.9657 no . .
H37 H40 3.5819 no . .
H37 H45 2.4464 no . .
H37 H55 3.0810 no . .
H38 H46 2.3309 no . .
H38 H55 2.3203 no . .
H39 H62 3.1949 no . .
H39 H63 2.6724 no . .
H40 H41 3.2158 no . .
H40 H61 3.5936 no . .
H40 H62 2.5625 no . .
H40 H63 2.9175 no . .
H41 H43 2.3365 no . .
H41 H48 3.5595 no . .
H41 H49 2.6123 no . .
H42 H44 2.3364 no . .
H42 H56 2.3246 no . .
H43 H52 2.3228 no . .
H43 H53 2.2651 no . .
H43 H54 3.4789 no . .
H43 H62 3.5711 no . .
H44 H47 2.3355 no . .
H45 H47 2.3406 no . .
H46 H57 2.3312 no . .
H48 H50 3.1866 no . .
H50 H57 2.3314 no . .
H51 H58 2.2477 no . .
H51 H59 2.3183 no . .
H51 H60 3.4648 no . .
H53 H62 3.4472 no . .
O1 H38 2.6198 no . 1_554
O1 H42 2.9414 no . 2_645
O1 H56 2.9035 no . 2_645
O1 H60 3.4541 no . 2_755
O2 H39 3.1030 no . 1_565
O2 H45 3.1403 no . 2_656
O2 H47 2.8462 no . 2_656
O2 H53 2.4982 no . 2_655
O2 H54 3.4698 no . 2_655
O2 H62 3.4088 no . 2_655
O3 H42 3.4258 no . 1_655
O4 H41 3.5133 no . 1_545
O4 H46 2.7407 no . 2_746
O4 H49 2.9328 no . 1_545
O4 H58 2.9403 no . 2_745
N5 H47 3.2845 no . 2_656
N5 H57 3.3659 no . 2_756
C6 H45 3.3811 no . 2_656
C6 H47 2.9659 no . 2_656
C7 H45 3.4251 no . 2_656
C7 H52 3.3136 no . 2_645
C8 H46 3.2716 no . 2_746
C9 H44 3.3327 no . 2_646
C9 H57 3.2143 no . 2_756
C10 H52 3.4424 no . 2_645
C11 H42 3.2437 no . 2_646
C11 H50 2.8276 no . 2_756
C11 H54 3.1940 no . 1_556
C11 H57 3.3603 no . 2_756
C13 H43 3.2677 no . 2_645
C13 H53 3.5847 no . 2_645
C14 H41 3.2983 no . 1_545
C14 H49 3.3239 no . 1_545
C15 H61 3.2554 no . 1_565
C15 H63 3.2367 no . 1_565
C15 H63 3.2295 no . 2_655
C16 H37 3.5425 no . 2_656
C16 H54 3.4357 no . 2_655
C16 H60 3.2109 no . 1_455
C17 H37 3.4191 no . 2_656
C17 H45 3.2100 no . 2_656
C17 H52 2.9602 no . 2_645
C18 H39 3.5555 no . 2_655
C18 H61 3.1679 no . 1_565
C18 H63 3.4528 no . 1_565
C18 H63 3.1705 no . 2_655
C19 H38 3.5566 no . 1_554
C19 H60 3.3779 no . 2_755
C20 H59 3.4945 no . 2_755
C21 H36 3.5346 no . 2_656
C21 H37 3.1635 no . 2_656
C21 H57 3.3145 no . 1_455
C21 H60 3.5586 no . 1_455
C22 H37 2.9947 no . 2_656
C22 H52 3.1765 no . 2_645
C22 H54 3.3112 no . 1_556
C22 H54 3.5990 no . 2_645
C22 H55 3.3132 no . 2_646
C23 H35 3.4835 no . 2_756
C23 H36 3.1149 no . 2_756
C23 H42 3.3676 no . 2_646
C23 H48 3.1841 no . 2_746
C23 H49 3.1494 no . 2_746
C23 H50 2.7305 no . 2_756
C24 H36 3.3258 no . 2_656
C24 H37 2.8430 no . 2_656
C24 H55 2.8842 no . 2_646
C24 H57 3.2618 no . 1_455
C25 H46 3.1264 no . 2_756
C25 H57 2.9088 no . 2_756
C26 H44 3.1353 no . 1_655
C26 H44 3.0242 no . 2_646
C27 H59 3.1044 no . 2_755
C27 H60 3.5174 no . 2_755
C29 H37 3.5407 no . 2_655
C29 H38 3.0975 no . 1_554
C29 H39 3.3696 no . 2_655
C29 H45 3.3982 no . 1_554
C29 H55 3.1710 no . 1_554
C29 H56 3.0475 no . 2_645
C30 H42 3.5815 no . 2_646
C30 H47 3.2055 no . 2_656
C30 H50 3.4953 no . 2_756
C30 H54 2.9194 no . 1_556
C30 H57 3.0290 no . 2_756
C31 H45 3.4445 no . 2_656
C31 H52 3.3432 no . 2_645
C31 H53 3.4160 no . 2_655
C31 H54 3.2166 no . 2_655
C31 H61 3.2281 no . 2_655
C32 H36 3.4615 no . 2_756
C32 H44 2.9420 no . 1_655
C32 H44 3.2009 no . 2_646
C32 H47 3.4161 no . 1_655
C32 H48 2.9924 no . 2_746
C32 H49 3.1891 no . 2_746
C32 H50 3.2796 no . 2_756
C33 H38 3.4397 no . 2_746
C33 H42 3.5037 no . 1_655
C34 H41 3.2242 no . 1_545
C34 H41 3.4079 no . 2_645
C34 H43 3.5773 no . 1_545
C34 H43 3.4823 no . 2_645
C34 H56 3.0880 no . 2_645
H35 C23 3.4835 no . 2_746
H35 H46 2.9798 no . 2_746
H36 C21 3.5346 no . 2_646
H36 C23 3.1149 no . 2_746
H36 C24 3.3258 no . 2_646
H36 C32 3.4615 no . 2_746
H36 H44 3.2886 no . 2_646
H36 H46 2.6821 no . 2_746
H36 H47 2.8729 no . 2_646
H36 H49 3.0057 no . 1_545
H36 H57 3.2716 no . 2_746
H37 C16 3.5425 no . 2_646
H37 C17 3.4191 no . 2_646
H37 C21 3.1635 no . 2_646
H37 C22 2.9947 no . 2_646
H37 C24 2.8430 no . 2_646
H37 C29 3.5407 no . 2_645
H37 H45 3.3558 no . 2_646
H37 H47 3.1137 no . 2_646
H37 H52 3.2009 no . 2_645
H37 H53 3.3694 no . 2_645
H37 H54 3.4704 no . 2_645
H38 O1 2.6198 no . 1_556
H38 C19 3.5566 no . 1_556
H38 C29 3.0975 no . 1_556
H38 C33 3.4397 no . 2_756
H38 H42 3.4508 no . 2_646
H38 H50 2.9991 no . 2_756
H38 H51 3.5609 no . 1_556
H38 H52 3.1786 no . 1_556
H38 H54 2.9083 no . 1_556
H38 H59 3.3926 no . 2_756
H38 H60 2.7140 no . 2_756
H39 O2 3.1030 no . 1_545
H39 C18 3.5555 no . 2_645
H39 C29 3.3696 no . 2_645
H39 H41 3.5728 no . 1_545
H39 H43 2.6645 no . 2_645
H39 H49 3.4685 no . 1_545
H39 H52 3.2740 no . 2_645
H39 H53 2.6105 no . 2_645
H40 H43 3.0494 no . 2_645
H40 H63 3.4436 no . 2_655
H41 O4 3.5133 no . 1_565
H41 C14 3.2983 no . 1_565
H41 C34 3.2242 no . 1_565
H41 C34 3.4079 no . 2_655
H41 H39 3.5728 no . 1_565
H41 H61 3.2147 no . 1_565
H41 H62 3.0377 no . 2_655
H41 H63 2.7419 no . 1_565
H41 H63 2.8739 no . 2_655
H42 O1 2.9414 no . 2_655
H42 O3 3.4258 no . 1_455
H42 C11 3.2437 no . 2_656
H42 C23 3.3676 no . 2_656
H42 C30 3.5815 no . 2_656
H42 C33 3.5037 no . 1_455
H42 H38 3.4508 no . 2_656
H42 H51 3.4650 no . 2_655
H42 H54 3.3891 no . 2_655
H42 H58 3.5642 no . 1_455
H42 H60 3.0096 no . 1_455
H43 C13 3.2677 no . 2_655
H43 C34 3.5773 no . 1_565
H43 C34 3.4823 no . 2_655
H43 H39 2.6645 no . 2_655
H43 H40 3.0494 no . 2_655
H43 H61 3.0792 no . 1_565
H43 H62 3.5017 no . 2_655
H43 H63 3.1769 no . 1_565
H43 H63 2.7924 no . 2_655
H44 C9 3.3327 no . 2_656
H44 C26 3.1353 no . 1_455
H44 C26 3.0242 no . 2_656
H44 C32 2.9420 no . 1_455
H44 C32 3.2009 no . 2_656
H44 H36 3.2886 no . 2_656
H44 H50 3.1009 no . 1_455
H44 H50 3.2575 no . 2_656
H44 H57 2.7427 no . 1_455
H44 H57 3.5354 no . 2_656
H45 O2 3.1403 no . 2_646
H45 C6 3.3811 no . 2_646
H45 C7 3.4251 no . 2_646
H45 C17 3.2100 no . 2_646
H45 C29 3.3982 no . 1_556
H45 C31 3.4445 no . 2_646
H45 H37 3.3558 no . 2_656
H45 H52 3.4751 no . 2_645
H45 H53 3.2550 no . 1_556
H45 H54 2.6837 no . 1_556
H45 H54 3.5850 no . 2_645
H45 H55 3.3391 no . 2_646
H46 O4 2.7407 no . 2_756
H46 C8 3.2716 no . 2_756
H46 C25 3.1264 no . 2_746
H46 H35 2.9798 no . 2_756
H46 H36 2.6821 no . 2_756
H46 H48 2.8566 no . 2_746
H46 H49 2.5294 no . 2_746
H46 H50 2.8882 no . 2_756
H47 O2 2.8462 no . 2_646
H47 N5 3.2845 no . 2_646
H47 C6 2.9659 no . 2_646
H47 C30 3.2055 no . 2_646
H47 C32 3.4161 no . 1_455
H47 H36 2.8729 no . 2_656
H47 H37 3.1137 no . 2_656
H47 H49 3.0578 no . 2_646
H47 H55 2.6096 no . 2_646
H47 H57 2.6414 no . 1_455
H48 C23 3.1841 no . 2_756
H48 C32 2.9924 no . 2_756
H48 H46 2.8566 no . 2_756
H48 H57 2.4942 no . 2_756
H49 O4 2.9328 no . 1_565
H49 C14 3.3239 no . 1_565
H49 C23 3.1494 no . 2_756
H49 C32 3.1891 no . 2_756
H49 H36 3.0057 no . 1_565
H49 H39 3.4685 no . 1_565
H49 H46 2.5294 no . 2_756
H49 H47 3.0578 no . 2_656
H49 H57 2.5935 no . 2_756
H50 C11 2.8276 no . 2_746
H50 C23 2.7305 no . 2_746
H50 C30 3.4953 no . 2_746
H50 C32 3.2796 no . 2_746
H50 H38 2.9991 no . 2_746
H50 H44 3.1009 no . 1_655
H50 H44 3.2575 no . 2_646
H50 H46 2.8882 no . 2_746
H51 H38 3.5609 no . 1_554
H51 H42 3.4650 no . 2_645
H51 H59 3.0174 no . 2_755
H52 C7 3.3136 no . 2_655
H52 C10 3.4424 no . 2_655
H52 C17 2.9602 no . 2_655
H52 C22 3.1765 no . 2_655
H52 C31 3.3432 no . 2_655
H52 H37 3.2009 no . 2_655
H52 H38 3.1786 no . 1_554
H52 H39 3.2740 no . 2_655
H52 H45 3.4751 no . 2_655
H52 H55 3.3040 no . 1_554
H52 H60 3.5988 no . 2_755
H53 O2 2.4982 no . 2_645
H53 C13 3.5847 no . 2_655
H53 C31 3.4160 no . 2_645
H53 H37 3.3694 no . 2_655
H53 H39 2.6105 no . 2_655
H53 H45 3.2550 no . 1_554
H53 H56 2.7728 no . 2_645
H54 O2 3.4698 no . 2_645
H54 C11 3.1940 no . 1_554
H54 C16 3.4357 no . 2_645
H54 C22 3.3112 no . 1_554
H54 C22 3.5990 no . 2_655
H54 C30 2.9194 no . 1_554
H54 C31 3.2166 no . 2_645
H54 H37 3.4704 no . 2_655
H54 H38 2.9083 no . 1_554
H54 H42 3.3891 no . 2_645
H54 H45 2.6837 no . 1_554
H54 H45 3.5850 no . 2_655
H54 H55 2.3821 no . 1_554
H54 H56 2.9788 no . 2_645
H55 C22 3.3133 no . 2_656
H55 C24 2.8842 no . 2_656
H55 C29 3.1710 no . 1_556
H55 H45 3.3391 no . 2_656
H55 H47 2.6096 no . 2_656
H55 H52 3.3040 no . 1_556
H55 H54 2.3821 no . 1_556
H55 H57 3.2383 no . 2_756
H56 O1 2.9035 no . 2_655
H56 C29 3.0475 no . 2_655
H56 C34 3.0880 no . 2_655
H56 H53 2.7728 no . 2_655
H56 H54 2.9788 no . 2_655
H56 H61 2.6434 no . 2_655
H56 H62 2.7249 no . 2_655
H56 H63 3.4833 no . 2_655
H57 N5 3.3659 no . 2_746
H57 C9 3.2143 no . 2_746
H57 C11 3.3603 no . 2_746
H57 C21 3.3145 no . 1_655
H57 C24 3.2618 no . 1_655
H57 C25 2.9088 no . 2_746
H57 C30 3.0290 no . 2_746
H57 H36 3.2716 no . 2_756
H57 H44 2.7427 no . 1_655
H57 H44 3.5354 no . 2_646
H57 H47 2.6414 no . 1_655
H57 H48 2.4942 no . 2_746
H57 H49 2.5935 no . 2_746
H57 H55 3.2383 no . 2_746
H58 O4 2.9403 no . 2_755
H58 H42 3.5642 no . 1_655
H58 H59 3.0706 no . 2_755
H58 H61 3.1704 no . 2_755
H59 C20 3.4945 no . 2_745
H59 C27 3.1044 no . 2_745
H59 H38 3.3926 no . 2_746
H59 H51 3.0174 no . 2_745
H59 H58 3.0706 no . 2_745
H60 O1 3.4541 no . 2_745
H60 C16 3.2109 no . 1_655
H60 C19 3.3779 no . 2_745
H60 C21 3.5586 no . 1_655
H60 C27 3.5174 no . 2_745
H60 H38 2.7140 no . 2_746
H60 H42 3.0096 no . 1_655
H60 H52 3.5988 no . 2_745
H60 H61 3.5049 no . 2_755
H61 C15 3.2554 no . 1_545
H61 C18 3.1679 no . 1_545
H61 C31 3.2281 no . 2_645
H61 H41 3.2147 no . 1_545
H61 H43 3.0792 no . 1_545
H61 H56 2.6434 no . 2_645
H61 H58 3.1704 no . 2_745
H61 H60 3.5049 no . 2_745
H62 O2 3.4088 no . 2_645
H62 H41 3.0377 no . 2_645
H62 H43 3.5017 no . 2_645
H62 H56 2.7249 no . 2_645
H63 C15 3.2367 no . 1_545
H63 C15 3.2295 no . 2_645
H63 C18 3.4528 no . 1_545
H63 C18 3.1705 no . 2_645
H63 H40 3.4436 no . 2_645
H63 H41 2.7419 no . 1_545
H63 H41 2.8739 no . 2_645
H63 H43 3.1769 no . 1_545
H63 H43 2.7924 no . 2_645
H63 H56 3.4833 no . 2_645

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
####################################################################### 
# 
# 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_4318
_database_code_depnum_ccdc_archive 'CCDC 1531626'
_audit_update_record             
;
2017-02-08 deposited with the CCDC.
2017-03-31 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C23 H24 Br N O4'
_chemical_formula_moiety         'C23 H24 Br N O4'
_chemical_formula_weight         458.35
_chemical_melting_point          ?
_chemical_absolute_configuration ad

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_Int_Tables_number      19
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2+X,1/2-Y,-Z
3 -X,1/2+Y,1/2-Z
4 1/2-X,-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   17.5157(4)
_cell_length_b                   28.4071(6)
_cell_length_c                   34.7703(7)
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_volume                     17300.6(6)
_cell_formula_units_Z            32
_cell_measurement_reflns_used    229023
_cell_measurement_theta_min      2.96
_cell_measurement_theta_max      68.31
_cell_measurement_temperature    123
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.408
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             7552.00
_exptl_absorpt_coefficient_mu    2.828
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.506
_exptl_absorpt_correction_T_max  0.568

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

_diffrn_ambient_temperature      123
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            281345
_diffrn_reflns_av_R_equivalents  0.0566
_diffrn_reflns_theta_max         68.24
_diffrn_reflns_theta_full        68.24
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_limit_l_max       41
_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) and goodness of fit (S) are based on F².
    R-factor (gt) are based on F. The threshold expression of
    F² > 2.0 sigma(F²) is used only for calculating R-factor (gt).
;
_reflns_number_total             31547
_reflns_number_gt                28652
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0368
_refine_ls_wR_factor_ref         0.0854
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         31547
_refine_ls_number_parameters     2089
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.0376P)²+3.3276P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_refine_ls_shift/su_max          0.003
_refine_diff_density_max         0.550
_refine_diff_density_min         -0.500
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_abs_structure_details 
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  14568 Friedel Pairs'
_refine_ls_abs_structure_Flack   -0.019(6)

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 for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.0000 0.0000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
Br Br -0.6763 1.2805
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
N N 0.0311 0.0180
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0492 0.0322
;
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
Br1 Br 1.14312(2) 1.208712(12) 0.406771(10) 0.03331(9) Uani 1.0 4 d . . .
Br2 Br 1.21545(2) 0.924844(14) 0.565895(10) 0.03796(10) Uani 1.0 4 d . . .
Br3 Br 0.44250(2) 0.802720(13) 0.402350(11) 0.03762(9) Uani 1.0 4 d . . .
Br4 Br 0.30863(2) 1.026615(13) 0.539251(10) 0.03489(9) Uani 1.0 4 d . . .
Br5 Br 1.16699(2) 0.561513(13) 0.202550(11) 0.03802(9) Uani 1.0 4 d . . .
Br6 Br 0.92285(2) 0.799749(15) 0.143327(12) 0.04388(10) Uani 1.0 4 d . . .
Br7 Br 0.76889(2) 1.040739(14) 0.783722(12) 0.04357(11) Uani 1.0 4 d . . .
Br8 Br 1.62106(2) 1.193436(15) 0.143555(12) 0.04618(11) Uani 1.0 4 d . . .
O9 O 0.36715(13) 0.88914(8) 0.43537(7) 0.0308(6) Uani 1.0 4 d . . .
O10 O 1.09161(13) 0.54472(8) 0.35207(7) 0.0343(6) Uani 1.0 4 d . . .
O11 O 0.97815(13) 1.06978(8) 0.50759(6) 0.0321(6) Uani 1.0 4 d . . .
O12 O 0.72892(13) 0.78992(8) 0.44668(6) 0.0323(6) Uani 1.0 4 d . . .
O13 O 1.01333(14) 1.17580(8) 0.73227(7) 0.0331(6) Uani 1.0 4 d . . .
O14 O 0.93705(13) 0.69060(8) 0.27608(6) 0.0304(6) Uani 1.0 4 d . . .
O15 O 0.81624(15) 1.13011(8) 0.82314(6) 0.0377(7) Uani 1.0 4 d . . .
O16 O 0.54231(13) 1.16896(8) 0.48779(6) 0.0298(6) Uani 1.0 4 d . . .
O18 O 1.14653(14) 0.83265(8) 0.58846(6) 0.0309(6) Uani 1.0 4 d . . .
O20 O 1.48583(14) 1.07002(8) 0.26696(7) 0.0357(6) Uani 1.0 4 d . . .
O21 O 1.68655(13) 1.10401(8) 0.17473(7) 0.0342(6) Uani 1.0 4 d . . .
O22 O 0.56765(12) 0.93073(8) 0.52524(6) 0.0264(5) Uani 1.0 4 d . . .
O23 O 1.35497(15) 1.22919(8) 0.20296(7) 0.0374(6) Uani 1.0 4 d . . .
O24 O 1.04107(13) 0.93457(8) 0.26250(7) 0.0354(6) Uani 1.0 4 d . . .
O25 O 1.18900(15) 0.78386(8) 0.19410(7) 0.0373(6) Uani 1.0 4 d . . .
O26 O 1.11536(14) 0.98264(7) 0.43528(6) 0.0327(6) Uani 1.0 4 d . . .
O27 O 0.87416(13) 1.23837(7) 0.44862(6) 0.0289(6) Uani 1.0 4 d . . .
O28 O 0.35338(15) 1.25800(8) 0.44181(7) 0.0368(6) Uani 1.0 4 d . . .
O29 O 0.98752(14) 0.81088(8) 0.47543(6) 0.0354(6) Uani 1.0 4 d . . .
O30 O 0.35071(13) 1.11668(8) 0.57929(6) 0.0294(6) Uani 1.0 4 d . . .
O32 O 1.18808(15) 0.76967(8) 0.30701(7) 0.0427(7) Uani 1.0 4 d . . .
O35 O 0.85321(14) 0.89230(9) 0.16598(7) 0.0394(6) Uani 1.0 4 d . . .
O37 O 1.19651(12) 1.11307(7) 0.42925(6) 0.0273(5) Uani 1.0 4 d . . .
O42 O 0.41586(14) 1.02326(8) 0.40310(7) 0.0351(6) Uani 1.0 4 d . . .
O48 O 1.10133(15) 0.64965(8) 0.16914(6) 0.0351(6) Uani 1.0 4 d . . .
O89 O 1.16933(19) 0.75152(9) 0.44054(9) 0.0618(9) Uani 1.0 4 d . . .
O90 O 0.88652(14) 1.02658(8) 0.65303(7) 0.0387(7) Uani 1.0 4 d . . .
O104 O 1.37692(18) 0.99181(9) 0.16476(8) 0.0554(9) Uani 1.0 4 d . . .
O132 O 0.63775(18) 1.01543(9) 0.40593(8) 0.0554(8) Uani 1.0 4 d . . .
O144 O 0.89187(19) 1.00266(9) 0.41202(9) 0.0621(10) Uani 1.0 4 d . . .
O153 O 1.1363(3) 1.02146(11) 0.17947(9) 0.0798(12) Uani 1.0 4 d . . .
O174 O 0.85502(19) 1.25991(10) 0.68717(9) 0.0606(9) Uani 1.0 4 d . . .
N31 N 0.72134(15) 0.86460(8) 0.47243(7) 0.0205(6) Uani 1.0 4 d . . .
N36 N 1.34190(15) 1.15286(9) 0.22428(7) 0.0226(6) Uani 1.0 4 d . . .
N39 N 1.08014(15) 0.90858(9) 0.41596(7) 0.0211(6) Uani 1.0 4 d . . .
N40 N 0.84561(14) 1.16204(8) 0.46651(7) 0.0210(6) Uani 1.0 4 d . . .
N43 N 0.94334(15) 1.09985(9) 0.65144(7) 0.0227(6) Uani 1.0 4 d . . .
N44 N 0.46550(15) 1.09837(9) 0.40670(7) 0.0225(6) Uani 1.0 4 d . . .
N50 N 1.04697(15) 0.62076(9) 0.34837(7) 0.0207(6) Uani 1.0 4 d . . .
N83 N 1.19458(15) 0.85740(9) 0.22230(7) 0.0214(6) Uani 1.0 4 d . . .
C17 C 1.12702(17) 1.12087(11) 0.44567(8) 0.0207(7) Uani 1.0 4 d . . .
C19 C 0.46557(18) 0.91225(11) 0.48093(9) 0.0242(7) Uani 1.0 4 d . . .
C33 C 0.39368(19) 1.11224(11) 0.54663(8) 0.0238(7) Uani 1.0 4 d . . .
C34 C 1.11737(19) 0.84592(11) 0.55360(8) 0.0255(8) Uani 1.0 4 d . . .
C38 C 0.48034(19) 0.84460(12) 0.44038(9) 0.0275(8) Uani 1.0 4 d . . .
C41 C 1.01891(18) 1.09987(11) 0.48465(9) 0.0231(7) Uani 1.0 4 d . . .
C45 C 1.01469(18) 0.62318(11) 0.27880(9) 0.0220(7) Uani 1.0 4 d . . .
C46 C 1.0707(2) 0.64255(12) 0.20478(9) 0.0286(8) Uani 1.0 4 d . . .
C49 C 0.8448(2) 1.08438(12) 0.76881(9) 0.0292(8) Uani 1.0 4 d . . .
C51 C 0.66057(17) 0.85510(11) 0.49999(9) 0.0235(7) Uani 1.0 4 d . . .
C52 C 1.58113(19) 1.15431(12) 0.18255(9) 0.0289(8) Uani 1.0 4 d . . .
C53 C 0.95781(19) 0.84362(12) 0.18028(9) 0.0296(8) Uani 1.0 4 d . . .
C54 C 0.38126(19) 1.07201(11) 0.52439(9) 0.0254(7) Uani 1.0 4 d . . .
C55 C 1.51386(18) 1.16705(11) 0.20112(9) 0.0267(8) Uani 1.0 4 d . . .
C56 C 1.02505(18) 0.89968(11) 0.44670(8) 0.0229(7) Uani 1.0 4 d . . .
C57 C 1.48186(18) 1.13859(11) 0.22974(9) 0.0221(7) Uani 1.0 4 d . . .
C58 C 0.55086(18) 0.83612(11) 0.45634(9) 0.0234(7) Uani 1.0 4 d . . .
C59 C 1.02258(18) 1.17470(11) 0.45354(8) 0.0225(7) Uani 1.0 4 d . . .
C60 C 0.98369(18) 0.68084(11) 0.38752(9) 0.0228(7) Uani 1.0 4 d . . .
C61 C 1.05919(18) 0.88000(11) 0.48366(8) 0.0216(7) Uani 1.0 4 d . . .
C62 C 1.03803(19) 0.83617(11) 0.49787(9) 0.0253(8) Uani 1.0 4 d . . .
C63 C 0.42184(19) 1.06356(11) 0.39051(9) 0.0259(8) Uani 1.0 4 d . . .
C64 C 0.47516(17) 1.09834(11) 0.47794(9) 0.0216(7) Uani 1.0 4 d . . .
C65 C 1.05832(18) 0.66594(11) 0.36813(8) 0.0217(7) Uani 1.0 4 d . . .
C66 C 1.2200(2) 0.82220(12) 0.19855(9) 0.0279(8) Uani 1.0 4 d . . .
C67 C 0.68828(19) 1.08056(11) 0.49897(10) 0.0304(8) Uani 1.0 4 d . . .
C68 C 1.20641(19) 0.94371(11) 0.21121(8) 0.0251(7) Uani 1.0 4 d . . .
C69 C 0.76106(18) 0.90995(10) 0.46931(9) 0.0222(7) Uani 1.0 4 d . . .
C70 C 0.98377(17) 1.14318(11) 0.47698(8) 0.0197(7) Uani 1.0 4 d . . .
C71 C 0.89687(19) 1.06471(12) 0.63743(9) 0.0289(8) Uani 1.0 4 d . . .
C72 C 1.16491(19) 0.94587(11) 0.37683(9) 0.0272(8) Uani 1.0 4 d . . .
C73 C 0.83319(19) 1.20301(11) 0.44699(9) 0.0250(7) Uani 1.0 4 d . . .
C74 C 1.01669(19) 0.67196(11) 0.22133(9) 0.0255(8) Uani 1.0 4 d . . .
C75 C 1.15167(18) 0.90418(11) 0.36073(9) 0.0260(8) Uani 1.0 4 d . . .
C76 C 0.90767(17) 1.15613(11) 0.49430(8) 0.0222(7) Uani 1.0 4 d . . .
C77 C 1.40832(18) 1.15265(12) 0.24958(9) 0.0249(7) Uani 1.0 4 d . . .
C78 C 0.94194(19) 0.72014(12) 0.37648(9) 0.0282(8) Uani 1.0 4 d . . .
C79 C 1.09292(18) 1.16388(11) 0.43815(8) 0.0217(7) Uani 1.0 4 d . . .
C80 C 1.36722(19) 1.07521(11) 0.16929(9) 0.0265(8) Uani 1.0 4 d . . .
C81 C 1.52014(19) 1.09713(11) 0.23921(9) 0.0247(7) Uani 1.0 4 d . . .
C82 C 0.91786(19) 0.88509(12) 0.18698(9) 0.0289(8) Uani 1.0 4 d . . .
C84 C 0.2783(2) 1.20964(12) 0.48306(9) 0.0326(8) Uani 1.0 4 d . . .
C85 C 1.09139(18) 0.58589(11) 0.36292(9) 0.0247(8) Uani 1.0 4 d . . .
C86 C 1.12787(18) 0.85288(11) 0.24728(9) 0.0249(7) Uani 1.0 4 d . . .
C87 C 0.51518(18) 1.09110(11) 0.43961(9) 0.0244(7) Uani 1.0 4 d . . .
C88 C 1.08992(18) 1.08852(11) 0.46933(9) 0.0241(7) Uani 1.0 4 d . . .
C91 C 1.09265(18) 0.87651(11) 0.38346(8) 0.0214(7) Uani 1.0 4 d . . .
C92 C 0.88952(18) 1.12613(12) 0.59515(9) 0.0279(8) Uani 1.0 4 d . . .
C93 C 0.94556(19) 0.91589(12) 0.21484(9) 0.0285(8) Uani 1.0 4 d . . .
C94 C 0.46297(18) 1.14204(10) 0.38372(8) 0.0201(7) Uani 1.0 4 d . . .
C95 C 0.8186(2) 1.08024(11) 0.44476(9) 0.0272(8) Uani 1.0 4 d . . .
C96 C 0.40545(19) 1.12920(12) 0.35343(9) 0.0283(8) Uani 1.0 4 d . . .
C97 C 0.48866(18) 1.13798(11) 0.50089(9) 0.0218(7) Uani 1.0 4 d . . .
C98 C 0.33252(19) 1.21841(11) 0.45030(9) 0.0249(7) Uani 1.0 4 d . . .
C99 C 0.53715(18) 0.90318(11) 0.49699(8) 0.0232(7) Uani 1.0 4 d . . .
C100 C 1.14091(19) 0.88934(11) 0.53909(9) 0.0263(7) Uani 1.0 4 d . . .
C101 C 1.11145(18) 0.90602(11) 0.50471(8) 0.0240(7) Uani 1.0 4 d . . .
C102 C 0.94287(18) 1.10650(11) 0.72330(9) 0.0232(7) Uani 1.0 4 d . . .
C103 C 0.7958(2) 0.92260(11) 0.50848(9) 0.0289(8) Uani 1.0 4 d . . .
C105 C 1.09107(18) 0.70383(11) 0.34063(9) 0.0237(7) Uani 1.0 4 d . . .
C106 C 1.2066(2) 0.78706(13) 0.44550(10) 0.0345(9) Uani 1.0 4 d . . .
C107 C 1.3203(2) 1.19164(12) 0.20408(9) 0.0286(8) Uani 1.0 4 d . . .
C108 C 0.94593(18) 1.14051(11) 0.62587(9) 0.0216(7) Uani 1.0 4 d . . .
C109 C 1.02429(18) 0.83392(11) 0.20009(9) 0.0267(8) Uani 1.0 4 d . . .
C110 C 0.5203(2) 0.96554(11) 0.54282(10) 0.0320(8) Uani 1.0 4 d . . .
C111 C 1.2092(2) 1.13323(15) 0.32350(10) 0.0426(10) Uani 1.0 4 d . . .
C112 C 0.8718(2) 1.08516(11) 0.41046(9) 0.0285(8) Uani 1.0 4 d . . .
C113 C 1.02095(18) 0.87141(11) 0.35881(9) 0.0224(7) Uani 1.0 4 d . . .
C114 C 1.16210(19) 0.68891(11) 0.31930(10) 0.0278(8) Uani 1.0 4 d . . .
C115 C 1.61943(19) 1.11335(12) 0.19302(9) 0.0278(8) Uani 1.0 4 d . . .
C116 C 1.0152(2) 0.83570(12) 0.33170(9) 0.0299(8) Uani 1.0 4 d . . .
C117 C 0.98878(19) 0.66186(12) 0.25820(9) 0.0261(8) Uani 1.0 4 d . . .
C118 C 1.24656(18) 0.89790(11) 0.22306(9) 0.0239(7) Uani 1.0 4 d . . .
C119 C 1.11877(18) 0.65261(12) 0.39718(9) 0.0255(8) Uani 1.0 4 d . . .
C120 C 0.73701(18) 1.11889(11) 0.49638(9) 0.0236(7) Uani 1.0 4 d . . .
C121 C 0.8413(2) 1.18155(11) 0.66438(10) 0.0300(8) Uani 1.0 4 d . . .
C122 C 0.81717(19) 0.85304(11) 0.42950(9) 0.0285(8) Uani 1.0 4 d . . .
C123 C 0.7984(3) 0.96655(14) 0.56792(11) 0.0456(11) Uani 1.0 4 d . . .
C124 C 0.88646(19) 1.07566(11) 0.73542(9) 0.0274(8) Uani 1.0 4 d . . .
C125 C 1.02461(19) 1.14529(12) 0.60602(9) 0.0258(8) Uani 1.0 4 d . . .
C126 C 0.75248(18) 0.83076(11) 0.44956(9) 0.0243(7) Uani 1.0 4 d . . .
C127 C 1.05338(19) 0.86478(11) 0.22726(9) 0.0243(7) Uani 1.0 4 d . . .
C128 C 0.58164(18) 0.86521(11) 0.48475(8) 0.0214(7) Uani 1.0 4 d . . .
C129 C 0.43672(18) 0.88307(11) 0.45239(9) 0.0249(7) Uani 1.0 4 d . . .
C130 C 0.73911(19) 1.15107(12) 0.52667(9) 0.0286(8) Uani 1.0 4 d . . .
C131 C 0.95762(19) 1.14647(12) 0.74560(9) 0.0273(8) Uani 1.0 4 d . . .
C133 C 0.98778(18) 1.09598(11) 0.68691(9) 0.0254(8) Uani 1.0 4 d . . .
C134 C 1.28548(18) 0.90211(12) 0.26272(9) 0.0261(8) Uani 1.0 4 d . . .
C135 C 0.9157(2) 1.15552(12) 0.77906(9) 0.0291(8) Uani 1.0 4 d . . .
C136 C 1.7263(2) 1.06180(12) 0.18543(11) 0.0381(9) Uani 1.0 4 d . . .
C137 C 0.43585(17) 1.18446(10) 0.40750(9) 0.0221(7) Uani 1.0 4 d . . .
C138 C 0.8599(2) 1.12428(11) 0.79093(9) 0.0297(8) Uani 1.0 4 d . . .
C139 C 0.6950(2) 1.14332(14) 0.55955(10) 0.0388(9) Uani 1.0 4 d . . .
C140 C 0.44783(19) 1.14495(11) 0.53506(9) 0.0252(7) Uani 1.0 4 d . . .
C141 C 0.54052(19) 1.15088(11) 0.36406(9) 0.0257(8) Uani 1.0 4 d . . .
C142 C 0.6729(2) 0.93548(11) 0.41444(9) 0.0318(8) Uani 1.0 4 d . . .
C143 C 1.24516(19) 1.10607(12) 0.26043(9) 0.0285(8) Uani 1.0 4 d . . .
C145 C 0.9539(2) 0.65274(12) 0.41642(10) 0.0342(9) Uani 1.0 4 d . . .
C146 C 0.7093(2) 0.94862(11) 0.45286(9) 0.0275(8) Uani 1.0 4 d . . .
C147 C 0.98806(18) 0.61305(11) 0.31937(9) 0.0247(7) Uani 1.0 4 d . . .
C148 C 1.19346(19) 0.83085(11) 0.42274(9) 0.0259(8) Uani 1.0 4 d . . .
C149 C 0.92043(19) 1.18543(11) 0.64658(9) 0.0280(8) Uani 1.0 4 d . . .
C150 C 0.87128(19) 0.72994(12) 0.39348(9) 0.0305(8) Uani 1.0 4 d . . .
C151 C 1.3013(2) 0.86147(13) 0.28329(10) 0.0358(9) Uani 1.0 4 d . . .
C152 C 1.06709(19) 0.59352(11) 0.26165(9) 0.0262(8) Uani 1.0 4 d . . .
C154 C 1.09508(19) 0.60299(11) 0.22508(9) 0.0274(8) Uani 1.0 4 d . . .
C155 C 1.2012(2) 0.72883(12) 0.29893(9) 0.0294(8) Uani 1.0 4 d . . .
C156 C 1.58798(18) 1.08443(12) 0.22126(9) 0.0275(8) Uani 1.0 4 d . . .
C157 C 1.2302(2) 1.13484(14) 0.19340(9) 0.0342(9) Uani 1.0 4 d . . .
C158 C 0.6483(2) 1.10470(14) 0.56217(10) 0.0406(10) Uani 1.0 4 d . . .
C159 C 0.5526(3) 1.21168(12) 0.50846(10) 0.0400(10) Uani 1.0 4 d . . .
C160 C 0.9606(2) 0.90333(13) 0.36194(9) 0.0327(9) Uani 1.0 4 d . . .
C161 C 1.06626(18) 0.81923(11) 0.53251(8) 0.0243(7) Uani 1.0 4 d . . .
C162 C 1.28673(18) 1.11424(11) 0.22173(9) 0.0239(7) Uani 1.0 4 d . . .
C163 C 1.11890(18) 0.94942(10) 0.41277(9) 0.0237(7) Uani 1.0 4 d . . .
C164 C 1.1657(2) 0.94069(11) 0.17248(9) 0.0291(8) Uani 1.0 4 d . . .
C165 C 1.0767(2) 1.10830(12) 0.60639(9) 0.0315(8) Uani 1.0 4 d . . .
C166 C 1.01215(19) 0.90570(12) 0.23483(9) 0.0275(8) Uani 1.0 4 d . . .
C167 C 0.76357(19) 1.19530(12) 0.42390(9) 0.0299(8) Uani 1.0 4 d . . .
C168 C 0.8837(3) 0.66206(13) 0.43294(11) 0.0400(10) Uani 1.0 4 d . . .
C169 C 0.8139(3) 0.93610(14) 0.17108(12) 0.0481(11) Uani 1.0 4 d . . .
C170 C 0.78558(18) 1.12724(11) 0.45997(9) 0.0236(7) Uani 1.0 4 d . . .
C171 C 0.82195(19) 0.89784(12) 0.44020(9) 0.0277(8) Uani 1.0 4 d . . .
C172 C 0.5860(2) 1.11266(13) 0.35414(10) 0.0391(9) Uani 1.0 4 d . . .
C173 C 1.1211(3) 0.78888(12) 0.60388(9) 0.0365(9) Uani 1.0 4 d . . .
C175 C 0.36094(18) 1.17601(11) 0.42881(9) 0.0239(7) Uani 1.0 4 d . . .
C176 C 0.8631(2) 1.08344(12) 0.60164(9) 0.0335(9) Uani 1.0 4 d . . .
C177 C 0.32456(19) 0.92996(12) 0.44596(11) 0.0369(9) Uani 1.0 4 d . . .
C178 C 1.13742(19) 0.60798(12) 0.39398(9) 0.0290(8) Uani 1.0 4 d . . .
C179 C 0.9129(2) 1.04064(12) 0.40040(10) 0.0330(8) Uani 1.0 4 d . . .
C180 C 1.12253(19) 0.82808(11) 0.39729(9) 0.0275(8) Uani 1.0 4 d . . .
C181 C 0.8969(2) 0.72375(12) 0.25324(10) 0.0324(8) Uani 1.0 4 d . . .
C182 C 0.6266(3) 0.97447(13) 0.39730(10) 0.0376(9) Uani 1.0 4 d . . .
C183 C 1.2484(2) 1.17771(13) 0.18411(10) 0.0354(9) Uani 1.0 4 d . . .
C184 C 0.3631(3) 1.15803(12) 0.60242(9) 0.0383(9) Uani 1.0 4 d . . .
C185 C 0.9830(2) 1.04521(13) 0.37582(10) 0.0367(9) Uani 1.0 4 d . . .
C186 C 1.3594(3) 0.90584(15) 0.33402(11) 0.0438(10) Uani 1.0 4 d . . .
C187 C 1.24709(19) 1.14040(13) 0.28927(9) 0.0329(9) Uani 1.0 4 d . . .
C188 C 1.3047(2) 0.88334(13) 0.19342(9) 0.0312(8) Uani 1.0 4 d . . .
C189 C 1.3384(3) 0.86342(14) 0.31866(10) 0.0417(10) Uani 1.0 4 d . . .
C190 C 0.38323(19) 1.08474(12) 0.35712(9) 0.0301(8) Uani 1.0 4 d . . .
C191 C 0.7368(2) 1.15263(12) 0.43061(9) 0.0309(8) Uani 1.0 4 d . . .
C192 C 1.2570(3) 0.71597(14) 0.26780(10) 0.0464(11) Uani 1.0 4 d . . .
C193 C 1.32373(19) 1.06881(11) 0.20703(9) 0.0270(8) Uani 1.0 4 d . . .
C194 C 0.6549(3) 1.11858(15) 0.33562(11) 0.0499(11) Uani 1.0 4 d . . .
C195 C 1.2356(2) 1.07068(12) 0.43887(11) 0.0382(9) Uani 1.0 4 d . . .
C196 C 1.0103(3) 1.02451(12) 0.51588(10) 0.0389(10) Uani 1.0 4 d . . .
C197 C 0.8903(3) 0.86303(15) 0.31279(10) 0.0433(10) Uani 1.0 4 d . . .
C198 C 1.1134(3) 1.18934(16) 0.56725(12) 0.0560(13) Uani 1.0 4 d . . .
C199 C 1.3975(2) 1.02994(13) 0.15300(10) 0.0309(8) Uani 1.0 4 d . . .
C200 C 0.9497(3) 0.83189(14) 0.30894(10) 0.0412(10) Uani 1.0 4 d . . .
C201 C 1.4551(3) 1.03435(14) 0.12161(11) 0.0462(11) Uani 1.0 4 d . . .
C202 C 1.2030(3) 1.06601(16) 0.26683(11) 0.0554(13) Uani 1.0 4 d . . .
C203 C 0.8212(2) 1.22220(14) 0.68953(10) 0.0371(9) Uani 1.0 4 d . . .
C204 C 1.0263(3) 1.21850(13) 0.75263(11) 0.0432(10) Uani 1.0 4 d . . .
C205 C 0.7683(3) 0.95918(12) 0.53120(10) 0.0367(9) Uani 1.0 4 d . . .
C206 C 1.1457(2) 1.11179(14) 0.58693(10) 0.0405(10) Uani 1.0 4 d . . .
C207 C 0.8313(3) 1.17006(12) 0.84679(10) 0.0494(12) Uani 1.0 4 d . . .
C208 C 0.8544(3) 0.89537(15) 0.52282(10) 0.0435(10) Uani 1.0 4 d . . .
C209 C 1.1239(3) 0.98506(15) 0.16238(10) 0.0437(11) Uani 1.0 4 d . . .
C210 C 1.0801(3) 0.69189(12) 0.14938(10) 0.0420(10) Uani 1.0 4 d . . .
C211 C 0.6440(2) 1.07335(13) 0.53159(11) 0.0422(10) Uani 1.0 4 d . . .
C212 C 0.5662(3) 1.19493(13) 0.35460(11) 0.0460(11) Uani 1.0 4 d . . .
C213 C 0.6802(3) 1.16327(16) 0.32655(10) 0.0460(11) Uani 1.0 4 d . . .
C214 C 0.8958(3) 0.89912(16) 0.33933(10) 0.0449(11) Uani 1.0 4 d . . .
C215 C 1.3430(3) 0.94646(15) 0.31475(11) 0.0516(12) Uani 1.0 4 d . . .
C216 C 0.8419(2) 0.70093(13) 0.42110(10) 0.0352(9) Uani 1.0 4 d . . .
C217 C 0.6361(3) 1.20093(15) 0.33557(12) 0.0530(12) Uani 1.0 4 d . . .
C218 C 1.0440(3) 1.18580(13) 0.58616(11) 0.0414(10) Uani 1.0 4 d . . .
C219 C 1.1636(3) 1.15199(16) 0.56750(11) 0.0514(12) Uani 1.0 4 d . . .
C220 C 1.3063(3) 0.94493(14) 0.27909(11) 0.0434(10) Uani 1.0 4 d . . .
C221 C 1.0002(3) 0.97590(15) 0.27189(13) 0.0584(13) Uani 1.0 4 d . . .
C222 C 0.8554(3) 0.93905(17) 0.58167(11) 0.0544(13) Uani 1.0 4 d . . .
C223 C 1.2905(2) 0.84097(12) 0.18045(9) 0.0330(9) Uani 1.0 4 d . . .
C224 C 1.2657(3) 0.78895(15) 0.47643(11) 0.0476(11) Uani 1.0 4 d . . .
C225 C 0.9735(3) 0.76323(14) 0.48595(12) 0.0594(14) Uani 1.0 4 d . . .
C226 C 1.1687(3) 1.09312(18) 0.32997(12) 0.0616(14) Uani 1.0 4 d . . .
C227 C 1.0660(3) 0.98193(16) 0.13070(10) 0.0607(14) Uani 1.0 4 d . . .
C228 C 0.8850(3) 0.90343(18) 0.55945(12) 0.0606(13) Uani 1.0 4 d . . .
C229 C 1.1657(3) 1.05870(18) 0.30183(12) 0.0697(16) Uani 1.0 4 d . . .
C230 C 0.5670(3) 0.96084(17) 0.36865(11) 0.0636(14) Uani 1.0 4 d . . .
C231 C 0.7579(3) 1.21460(16) 0.71763(12) 0.0561(12) Uani 1.0 4 d . . .
C232 C 1.5177(3) 1.02505(15) 0.27454(13) 0.0677(16) Uani 1.0 4 d . . .
C233 C 0.42210(18) 1.06606(11) 0.49058(9) 0.0249(7) Uani 1.0 4 d . . .
H10A H 1.0513 0.7123 0.3216 0.0284 Uiso 1.0 4 calc R . .
H10B H 1.1028 0.7325 0.3557 0.0284 Uiso 1.0 4 calc R . .
H11A H 0.4764 0.9502 0.5551 0.0384 Uiso 1.0 4 calc R . .
H11B H 0.5021 0.9876 0.5232 0.0384 Uiso 1.0 4 calc R . .
H11C H 0.5497 0.9827 0.5623 0.0384 Uiso 1.0 4 calc R . .
H11D H 0.8417 1.0956 0.3879 0.0342 Uiso 1.0 4 calc R . .
H11E H 0.9099 1.1099 0.4161 0.0342 Uiso 1.0 4 calc R . .
H11F H 1.1983 0.6746 0.3378 0.0334 Uiso 1.0 4 calc R . .
H11G H 1.1483 0.6645 0.3002 0.0334 Uiso 1.0 4 calc R . .
H12A H 0.8030 1.1791 0.6435 0.0360 Uiso 1.0 4 calc R . .
H12B H 0.8386 1.1522 0.6797 0.0360 Uiso 1.0 4 calc R . .
H13A H 1.0315 1.1180 0.6854 0.0304 Uiso 1.0 4 calc R . .
H13B H 1.0087 1.0637 0.6887 0.0304 Uiso 1.0 4 calc R . .
H13C H 1.6937 1.0345 0.1805 0.0457 Uiso 1.0 4 calc R . .
H13D H 1.7392 1.0630 0.2128 0.0457 Uiso 1.0 4 calc R . .
H13E H 1.7733 1.0591 0.1703 0.0457 Uiso 1.0 4 calc R . .
H13F H 0.4759 1.1926 0.4265 0.0265 Uiso 1.0 4 calc R . .
H13G H 0.4295 1.2118 0.3901 0.0265 Uiso 1.0 4 calc R . .
H14A H 0.7136 0.9265 0.3961 0.0382 Uiso 1.0 4 calc R . .
H14B H 0.6396 0.9077 0.4182 0.0382 Uiso 1.0 4 calc R . .
H14C H 0.6684 0.9556 0.4717 0.0329 Uiso 1.0 4 calc R . .
H14D H 0.7398 0.9777 0.4494 0.0329 Uiso 1.0 4 calc R . .
H14E H 0.9437 0.6334 0.3253 0.0296 Uiso 1.0 4 calc R . .
H14F H 0.9707 0.5799 0.3209 0.0296 Uiso 1.0 4 calc R . .
H14G H 1.2387 0.8368 0.4063 0.0310 Uiso 1.0 4 calc R . .
H14H H 1.1880 0.8578 0.4406 0.0310 Uiso 1.0 4 calc R . .
H14I H 0.9577 1.1929 0.6671 0.0335 Uiso 1.0 4 calc R . .
H14J H 0.9207 1.2119 0.6280 0.0335 Uiso 1.0 4 calc R . .
H15A H 0.5675 1.2046 0.5350 0.0480 Uiso 1.0 4 calc R . .
H15B H 0.5047 1.2295 0.5085 0.0480 Uiso 1.0 4 calc R . .
H15C H 0.5927 1.2304 0.4961 0.0480 Uiso 1.0 4 calc R . .
H16A H 1.2038 0.9339 0.1522 0.0349 Uiso 1.0 4 calc R . .
H16B H 1.1290 0.9142 0.1731 0.0349 Uiso 1.0 4 calc R . .
H16C H 0.8476 0.9621 0.1638 0.0577 Uiso 1.0 4 calc R . .
H16D H 0.7990 0.9396 0.1981 0.0577 Uiso 1.0 4 calc R . .
H16E H 0.7681 0.9366 0.1549 0.0577 Uiso 1.0 4 calc R . .
H17A H 1.1337 0.7634 0.5859 0.0438 Uiso 1.0 4 calc R . .
H17B H 1.0657 0.7900 0.6077 0.0438 Uiso 1.0 4 calc R . .
H17C H 1.1464 0.7831 0.6286 0.0438 Uiso 1.0 4 calc R . .
H17D H 0.3216 1.1662 0.4100 0.0287 Uiso 1.0 4 calc R . .
H17E H 0.3681 1.1498 0.4472 0.0287 Uiso 1.0 4 calc R . .
H17F H 0.3563 0.9580 0.4426 0.0442 Uiso 1.0 4 calc R . .
H17G H 0.3090 0.9274 0.4729 0.0442 Uiso 1.0 4 calc R . .
H17H H 0.2791 0.9324 0.4296 0.0442 Uiso 1.0 4 calc R . .
H18A H 1.0814 0.8120 0.4118 0.0329 Uiso 1.0 4 calc R . .
H18B H 1.1345 0.8085 0.3745 0.0329 Uiso 1.0 4 calc R . .
H18C H 0.8681 0.7072 0.2333 0.0389 Uiso 1.0 4 calc R . .
H18D H 0.9334 0.7454 0.2412 0.0389 Uiso 1.0 4 calc R . .
H18E H 0.8616 0.7416 0.2695 0.0389 Uiso 1.0 4 calc R . .
H18F H 0.3581 1.1862 0.5863 0.0459 Uiso 1.0 4 calc R . .
H18G H 0.4144 1.1569 0.6136 0.0459 Uiso 1.0 4 calc R . .
H18H H 0.3251 1.1591 0.6231 0.0459 Uiso 1.0 4 calc R . .
H18I H 0.9766 1.0265 0.3523 0.0440 Uiso 1.0 4 calc R . .
H18J H 1.0275 1.0337 0.3901 0.0440 Uiso 1.0 4 calc R . .
H18K H 0.9907 1.0783 0.3690 0.0440 Uiso 1.0 4 calc R . .
H19 H 0.4365 0.9385 0.4896 0.0290 Uiso 1.0 4 calc R . .
H19A H 1.3076 0.7283 0.2744 0.0556 Uiso 1.0 4 calc R . .
H19B H 1.2402 0.7296 0.2433 0.0556 Uiso 1.0 4 calc R . .
H19C H 1.2596 0.6816 0.2654 0.0556 Uiso 1.0 4 calc R . .
H19D H 1.3594 1.0569 0.2268 0.0323 Uiso 1.0 4 calc R . .
H19E H 1.2835 1.0448 0.2033 0.0323 Uiso 1.0 4 calc R . .
H19F H 1.2044 1.0436 0.4312 0.0458 Uiso 1.0 4 calc R . .
H19G H 1.2445 1.0697 0.4667 0.0458 Uiso 1.0 4 calc R . .
H19H H 1.2846 1.0696 0.4253 0.0458 Uiso 1.0 4 calc R . .
H19I H 1.0595 1.0286 0.5289 0.0466 Uiso 1.0 4 calc R . .
H19J H 1.0179 1.0072 0.4918 0.0466 Uiso 1.0 4 calc R . .
H19K H 0.9755 1.0069 0.5326 0.0466 Uiso 1.0 4 calc R . .
H20A H 1.4351 1.0197 0.0981 0.0554 Uiso 1.0 4 calc R . .
H20B H 1.5023 1.0185 0.1293 0.0554 Uiso 1.0 4 calc R . .
H20C H 1.4655 1.0677 0.1168 0.0554 Uiso 1.0 4 calc R . .
H20D H 1.0404 1.2113 0.7793 0.0518 Uiso 1.0 4 calc R . .
H20E H 0.9796 1.2375 0.7524 0.0518 Uiso 1.0 4 calc R . .
H20F H 1.0677 1.2361 0.7402 0.0518 Uiso 1.0 4 calc R . .
H20G H 0.8231 1.1989 0.8319 0.0593 Uiso 1.0 4 calc R . .
H20H H 0.8843 1.1690 0.8558 0.0593 Uiso 1.0 4 calc R . .
H20I H 0.7967 1.1698 0.8690 0.0593 Uiso 1.0 4 calc R . .
H21A H 1.0948 0.7193 0.1649 0.0504 Uiso 1.0 4 calc R . .
H21B H 1.0248 0.6922 0.1453 0.0504 Uiso 1.0 4 calc R . .
H21C H 1.1063 0.6932 0.1245 0.0504 Uiso 1.0 4 calc R . .
H22A H 0.9489 0.9674 0.2809 0.0701 Uiso 1.0 4 calc R . .
H22B H 0.9960 0.9960 0.2491 0.0701 Uiso 1.0 4 calc R . .
H22C H 1.0272 0.9930 0.2923 0.0701 Uiso 1.0 4 calc R . .
H22D H 1.3043 0.7646 0.4718 0.0571 Uiso 1.0 4 calc R . .
H22E H 1.2415 0.7835 0.5014 0.0571 Uiso 1.0 4 calc R . .
H22F H 1.2902 0.8200 0.4763 0.0571 Uiso 1.0 4 calc R . .
H22G H 0.9530 0.7621 0.5122 0.0713 Uiso 1.0 4 calc R . .
H22H H 1.0213 0.7454 0.4848 0.0713 Uiso 1.0 4 calc R . .
H22I H 0.9364 0.7494 0.4681 0.0713 Uiso 1.0 4 calc R . .
H22J H 1.0804 1.0034 0.1099 0.0729 Uiso 1.0 4 calc R . .
H22K H 1.0157 0.9907 0.1407 0.0729 Uiso 1.0 4 calc R . .
H22L H 1.0642 0.9496 0.1209 0.0729 Uiso 1.0 4 calc R . .
H23A H 0.5783 0.9758 0.3439 0.0764 Uiso 1.0 4 calc R . .
H23B H 0.5168 0.9712 0.3778 0.0764 Uiso 1.0 4 calc R . .
H23C H 0.5669 0.9265 0.3655 0.0764 Uiso 1.0 4 calc R . .
H23D H 0.7173 1.2376 0.7129 0.0673 Uiso 1.0 4 calc R . .
H23E H 0.7774 1.2185 0.7439 0.0673 Uiso 1.0 4 calc R . .
H23F H 0.7375 1.1827 0.7146 0.0673 Uiso 1.0 4 calc R . .
H23G H 1.5708 1.0287 0.2829 0.0813 Uiso 1.0 4 calc R . .
H23H H 1.5160 1.0059 0.2511 0.0813 Uiso 1.0 4 calc R . .
H23I H 1.4883 1.0095 0.2949 0.0813 Uiso 1.0 4 calc R . .
H51A H 0.6693 0.8745 0.5233 0.0282 Uiso 1.0 4 calc R . .
H51B H 0.6633 0.8216 0.5078 0.0282 Uiso 1.0 4 calc R . .
H55 H 1.4892 1.1956 0.1942 0.0320 Uiso 1.0 4 calc R . .
H56A H 0.9862 0.8772 0.4371 0.0274 Uiso 1.0 4 calc R . .
H56B H 0.9985 0.9295 0.4528 0.0274 Uiso 1.0 4 calc R . .
H58 H 0.5795 0.8097 0.4478 0.0281 Uiso 1.0 4 calc R . .
H59 H 1.0002 1.2044 0.4480 0.0270 Uiso 1.0 4 calc R . .
H67 H 0.6851 1.0590 0.4782 0.0365 Uiso 1.0 4 calc R . .
H68A H 1.1686 0.9521 0.2312 0.0301 Uiso 1.0 4 calc R . .
H68B H 1.2447 0.9693 0.2101 0.0301 Uiso 1.0 4 calc R . .
H72 H 1.1981 0.9694 0.3670 0.0326 Uiso 1.0 4 calc R . .
H74 H 0.9988 0.6988 0.2078 0.0306 Uiso 1.0 4 calc R . .
H75 H 1.1759 0.8931 0.3380 0.0312 Uiso 1.0 4 calc R . .
H76A H 0.8929 1.1313 0.5129 0.0266 Uiso 1.0 4 calc R . .
H76B H 0.9137 1.1859 0.5088 0.0266 Uiso 1.0 4 calc R . .
H77A H 1.3987 1.1306 0.2711 0.0298 Uiso 1.0 4 calc R . .
H77B H 1.4147 1.1845 0.2607 0.0298 Uiso 1.0 4 calc R . .
H78 H 0.9615 0.7406 0.3572 0.0338 Uiso 1.0 4 calc R . .
H80A H 1.3328 1.0900 0.1502 0.0318 Uiso 1.0 4 calc R . .
H80B H 1.4105 1.0970 0.1737 0.0318 Uiso 1.0 4 calc R . .
H84A H 0.2300 1.2260 0.4781 0.0391 Uiso 1.0 4 calc R . .
H84B H 0.3008 1.2215 0.5070 0.0391 Uiso 1.0 4 calc R . .
H84C H 0.2688 1.1758 0.4854 0.0391 Uiso 1.0 4 calc R . .
H86A H 1.1343 0.8740 0.2697 0.0298 Uiso 1.0 4 calc R . .
H86B H 1.1251 0.8202 0.2570 0.0298 Uiso 1.0 4 calc R . .
H87A H 0.5588 1.1132 0.4379 0.0293 Uiso 1.0 4 calc R . .
H87B H 0.5358 1.0587 0.4386 0.0293 Uiso 1.0 4 calc R . .
H88 H 1.1129 1.0590 0.4749 0.0289 Uiso 1.0 4 calc R . .
H92 H 0.8750 1.1453 0.5740 0.0335 Uiso 1.0 4 calc R . .
H93 H 0.9186 0.9442 0.2202 0.0342 Uiso 1.0 4 calc R . .
H95A H 0.8468 1.0646 0.4659 0.0326 Uiso 1.0 4 calc R . .
H95B H 0.7757 1.0594 0.4374 0.0326 Uiso 1.0 4 calc R . .
H96 H 0.3874 1.1501 0.3342 0.0339 Uiso 1.0 4 calc R . .
H101 H 1.1274 0.9359 0.4954 0.0288 Uiso 1.0 4 calc R . .
H109 H 1.0507 0.8054 0.1950 0.0320 Uiso 1.0 4 calc R . .
H111 H 1.2113 1.1567 0.3429 0.0512 Uiso 1.0 4 calc R . .
H116 H 1.0558 0.8138 0.3286 0.0358 Uiso 1.0 4 calc R . .
H119 H 1.1404 0.6737 0.4154 0.0306 Uiso 1.0 4 calc R . .
H122 H 0.8502 0.8378 0.4118 0.0342 Uiso 1.0 4 calc R . .
H123 H 0.7786 0.9912 0.5835 0.0548 Uiso 1.0 4 calc R . .
H124 H 0.8761 1.0482 0.7208 0.0328 Uiso 1.0 4 calc R . .
H130 H 0.7705 1.1783 0.5249 0.0344 Uiso 1.0 4 calc R . .
H135 H 0.9256 1.1831 0.7936 0.0349 Uiso 1.0 4 calc R . .
H139 H 0.6974 1.1650 0.5803 0.0465 Uiso 1.0 4 calc R . .
H140 H 0.4572 1.1721 0.5503 0.0302 Uiso 1.0 4 calc R . .
H145 H 0.9824 0.6264 0.4251 0.0410 Uiso 1.0 4 calc R . .
H150 H 0.8435 0.7570 0.3857 0.0366 Uiso 1.0 4 calc R . .
H151 H 1.2866 0.8318 0.2731 0.0430 Uiso 1.0 4 calc R . .
H152 H 1.0842 0.5663 0.2750 0.0315 Uiso 1.0 4 calc R . .
H156 H 1.6129 1.0560 0.2282 0.0330 Uiso 1.0 4 calc R . .
H157 H 1.1870 1.1185 0.1837 0.0411 Uiso 1.0 4 calc R . .
H158 H 0.6190 1.0994 0.5848 0.0487 Uiso 1.0 4 calc R . .
H160 H 0.9641 0.9284 0.3799 0.0393 Uiso 1.0 4 calc R . .
H161 H 1.0505 0.7893 0.5417 0.0292 Uiso 1.0 4 calc R . .
H165 H 1.0649 1.0803 0.6201 0.0378 Uiso 1.0 4 calc R . .
H167 H 0.7415 1.2176 0.4068 0.0358 Uiso 1.0 4 calc R . .
H168 H 0.8641 0.6419 0.4524 0.0480 Uiso 1.0 4 calc R . .
H171 H 0.8589 0.9194 0.4308 0.0332 Uiso 1.0 4 calc R . .
H172 H 0.5691 1.0818 0.3603 0.0469 Uiso 1.0 4 calc R . .
H176 H 0.8277 1.0672 0.5857 0.0402 Uiso 1.0 4 calc R . .
H178 H 1.1746 0.5923 0.4092 0.0347 Uiso 1.0 4 calc R . .
H183 H 1.2202 1.1973 0.1671 0.0424 Uiso 1.0 4 calc R . .
H186 H 1.3852 0.9070 0.3580 0.0526 Uiso 1.0 4 calc R . .
H187 H 1.2746 1.1688 0.2852 0.0395 Uiso 1.0 4 calc R . .
H188 H 1.3461 0.9024 0.1852 0.0374 Uiso 1.0 4 calc R . .
H189 H 1.3491 0.8351 0.3322 0.0500 Uiso 1.0 4 calc R . .
H190 H 0.3479 1.0691 0.3408 0.0361 Uiso 1.0 4 calc R . .
H191 H 0.6929 1.1396 0.4186 0.0371 Uiso 1.0 4 calc R . .
H194 H 0.6850 1.0919 0.3291 0.0599 Uiso 1.0 4 calc R . .
H197 H 0.8458 0.8598 0.2974 0.0520 Uiso 1.0 4 calc R . .
H198 H 1.1264 1.2175 0.5541 0.0671 Uiso 1.0 4 calc R . .
H200 H 0.9463 0.8073 0.2905 0.0494 Uiso 1.0 4 calc R . .
H202 H 1.1992 1.0429 0.2471 0.0665 Uiso 1.0 4 calc R . .
H205 H 0.7290 0.9791 0.5217 0.0440 Uiso 1.0 4 calc R . .
H206 H 1.1805 1.0861 0.5872 0.0486 Uiso 1.0 4 calc R . .
H208 H 0.8745 0.8706 0.5075 0.0522 Uiso 1.0 4 calc R . .
H211 H 0.6109 1.0470 0.5330 0.0506 Uiso 1.0 4 calc R . .
H212 H 0.5363 1.2217 0.3610 0.0552 Uiso 1.0 4 calc R . .
H213 H 0.7280 1.1676 0.3141 0.0553 Uiso 1.0 4 calc R . .
H214 H 0.8552 0.9210 0.3421 0.0539 Uiso 1.0 4 calc R . .
H215 H 1.3567 0.9759 0.3256 0.0619 Uiso 1.0 4 calc R . .
H216 H 0.7933 0.7073 0.4321 0.0422 Uiso 1.0 4 calc R . .
H217 H 0.6528 1.2317 0.3289 0.0635 Uiso 1.0 4 calc R . .
H218 H 1.0093 1.2115 0.5855 0.0497 Uiso 1.0 4 calc R . .
H219 H 1.2107 1.1543 0.5541 0.0616 Uiso 1.0 4 calc R . .
H220 H 1.2954 0.9734 0.2659 0.0521 Uiso 1.0 4 calc R . .
H222 H 0.8750 0.9444 0.6068 0.0653 Uiso 1.0 4 calc R . .
H223 H 1.3209 0.8246 0.1622 0.0396 Uiso 1.0 4 calc R . .
H226 H 1.1427 1.0888 0.3537 0.0739 Uiso 1.0 4 calc R . .
H228 H 0.9257 0.8845 0.5688 0.0728 Uiso 1.0 4 calc R . .
H229 H 1.1384 1.0303 0.3063 0.0836 Uiso 1.0 4 calc R . .
H233 H 0.4132 1.0387 0.4756 0.0298 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_cell_refinement       'RAPID AUTO'
_computing_data_reduction        'RAPID AUTO'
_computing_structure_solution    SIR97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_molecular_graphics    'CrystalStructure 4.0'

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

_geom_special_details            
;
    ENTER SPECIAL DETAILS OF THE MOLECULAR GEOMETRY
;

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
Br1 C79 1.894(3) yes . .
Br2 C100 1.895(4) yes . .
Br3 C38 1.898(4) yes . .
Br4 C54 1.884(4) yes . .
Br5 C154 1.894(4) yes . .
Br6 C53 1.892(4) yes . .
Br7 C49 1.890(4) yes . .
Br8 C52 1.888(4) yes . .
O9 C129 1.366(4) yes . .
O9 C177 1.427(5) yes . .
O10 C85 1.229(4) yes . .
O11 C41 1.370(4) yes . .
O11 C196 1.433(5) yes . .
O12 C126 1.235(4) yes . .
O13 C131 1.364(4) yes . .
O13 C204 1.423(5) yes . .
O14 C117 1.369(4) yes . .
O14 C181 1.418(4) yes . .
O15 C138 1.366(4) yes . .
O15 C207 1.426(5) yes . .
O16 C97 1.366(4) yes . .
O16 C159 1.422(4) yes . .
O18 C34 1.368(4) yes . .
O18 C173 1.426(4) yes . .
O20 C81 1.373(4) yes . .
O20 C232 1.419(5) yes . .
O21 C115 1.363(4) yes . .
O21 C136 1.436(5) yes . .
O22 C99 1.365(4) yes . .
O22 C110 1.428(4) yes . .
O23 C107 1.228(5) yes . .
O24 C166 1.362(4) yes . .
O24 C221 1.414(5) yes . .
O25 C66 1.227(5) yes . .
O26 C163 1.228(4) yes . .
O27 C73 1.236(4) yes . .
O28 C98 1.219(4) yes . .
O29 C62 1.381(4) yes . .
O29 C225 1.423(5) yes . .
O30 C33 1.368(4) yes . .
O30 C184 1.440(4) yes . .
O32 C155 1.216(4) yes . .
O35 C82 1.363(4) yes . .
O35 C169 1.433(5) yes . .
O37 C17 1.363(4) yes . .
O37 C195 1.425(4) yes . .
O42 C63 1.230(4) yes . .
O48 C46 1.366(4) yes . .
O48 C210 1.432(5) yes . .
O89 C106 1.214(5) yes . .
O90 C71 1.225(4) yes . .
O104 C199 1.212(5) yes . .
O132 C182 1.217(5) yes . .
O144 C179 1.209(5) yes . .
O153 C209 1.212(6) yes . .
O174 C203 1.227(5) yes . .
N31 C51 1.457(4) yes . .
N31 C69 1.468(4) yes . .
N31 C126 1.362(4) yes . .
N36 C77 1.459(4) yes . .
N36 C107 1.360(5) yes . .
N36 C162 1.465(4) yes . .
N39 C56 1.462(4) yes . .
N39 C91 1.468(4) yes . .
N39 C163 1.349(4) yes . .
N40 C73 1.365(4) yes . .
N40 C76 1.464(4) yes . .
N40 C170 1.461(4) yes . .
N43 C71 1.377(5) yes . .
N43 C108 1.458(4) yes . .
N43 C133 1.463(4) yes . .
N44 C63 1.371(4) yes . .
N44 C87 1.452(4) yes . .
N44 C94 1.476(4) yes . .
N50 C65 1.469(4) yes . .
N50 C85 1.357(4) yes . .
N50 C147 1.459(4) yes . .
N83 C66 1.371(5) yes . .
N83 C86 1.462(4) yes . .
N83 C118 1.467(4) yes . .
C17 C79 1.385(5) yes . .
C17 C88 1.394(5) yes . .
C19 C99 1.396(5) yes . .
C19 C129 1.388(5) yes . .
C33 C54 1.397(5) yes . .
C33 C140 1.387(5) yes . .
C34 C100 1.395(5) yes . .
C34 C161 1.383(5) yes . .
C38 C58 1.375(5) yes . .
C38 C129 1.397(5) yes . .
C41 C70 1.401(5) yes . .
C41 C88 1.391(5) yes . .
C45 C117 1.388(5) yes . .
C45 C147 1.513(5) yes . .
C45 C152 1.381(5) yes . .
C46 C74 1.387(5) yes . .
C46 C154 1.394(5) yes . .
C49 C124 1.394(5) yes . .
C49 C138 1.395(5) yes . .
C51 C128 1.508(5) yes . .
C52 C55 1.391(5) yes . .
C52 C115 1.392(5) yes . .
C53 C82 1.390(5) yes . .
C53 C109 1.381(5) yes . .
C54 C233 1.386(5) yes . .
C55 C57 1.399(5) yes . .
C56 C61 1.524(4) yes . .
C57 C77 1.515(5) yes . .
C57 C81 1.395(5) yes . .
C58 C128 1.396(5) yes . .
C59 C70 1.389(5) yes . .
C59 C79 1.378(5) yes . .
C60 C65 1.531(5) yes . .
C60 C78 1.389(5) yes . .
C60 C145 1.386(5) yes . .
C61 C62 1.390(5) yes . .
C61 C101 1.386(5) yes . .
C62 C161 1.388(5) yes . .
C63 C190 1.472(5) yes . .
C64 C87 1.520(5) yes . .
C64 C97 1.400(5) yes . .
C64 C233 1.378(5) yes . .
C65 C105 1.550(5) yes . .
C65 C119 1.512(5) yes . .
C66 C223 1.486(5) yes . .
C67 C120 1.386(5) yes . .
C67 C211 1.389(5) yes . .
C68 C118 1.536(5) yes . .
C68 C164 1.526(5) yes . .
C69 C103 1.535(5) yes . .
C69 C146 1.534(5) yes . .
C69 C171 1.510(5) yes . .
C70 C76 1.508(5) yes . .
C71 C176 1.477(5) yes . .
C72 C75 1.330(5) yes . .
C72 C163 1.490(5) yes . .
C73 C167 1.476(5) yes . .
C74 C117 1.402(5) yes . .
C75 C91 1.520(5) yes . .
C78 C150 1.400(5) yes . .
C80 C193 1.528(5) yes . .
C80 C199 1.502(5) yes . .
C81 C156 1.390(5) yes . .
C82 C93 1.393(5) yes . .
C84 C98 1.504(5) yes . .
C85 C178 1.487(5) yes . .
C86 C127 1.517(5) yes . .
C91 C113 1.527(5) yes . .
C91 C180 1.549(5) yes . .
C92 C108 1.511(5) yes . .
C92 C176 1.318(5) yes . .
C93 C166 1.388(5) yes . .
C94 C96 1.502(5) yes . .
C94 C137 1.537(4) yes . .
C94 C141 1.541(5) yes . .
C95 C112 1.520(5) yes . .
C95 C170 1.548(5) yes . .
C96 C190 1.328(5) yes . .
C97 C140 1.401(5) yes . .
C98 C175 1.502(5) yes . .
C99 C128 1.397(5) yes . .
C100 C101 1.386(5) yes . .
C102 C124 1.386(5) yes . .
C102 C131 1.399(5) yes . .
C102 C133 1.520(5) yes . .
C103 C205 1.392(5) yes . .
C103 C208 1.378(6) yes . .
C105 C114 1.509(5) yes . .
C106 C148 1.492(5) yes . .
C106 C224 1.494(6) yes . .
C107 C183 1.491(5) yes . .
C108 C125 1.547(5) yes . .
C108 C149 1.532(5) yes . .
C109 C127 1.386(5) yes . .
C111 C187 1.378(5) yes . .
C111 C226 1.360(7) yes . .
C112 C179 1.496(5) yes . .
C113 C116 1.388(5) yes . .
C113 C160 1.397(5) yes . .
C114 C155 1.502(5) yes . .
C115 C156 1.394(5) yes . .
C116 C200 1.398(6) yes . .
C118 C134 1.543(5) yes . .
C118 C188 1.506(5) yes . .
C119 C178 1.314(5) yes . .
C120 C130 1.395(5) yes . .
C120 C170 1.544(5) yes . .
C121 C149 1.522(5) yes . .
C121 C203 1.491(5) yes . .
C122 C126 1.473(5) yes . .
C122 C171 1.329(5) yes . .
C123 C205 1.397(6) yes . .
C123 C222 1.355(7) yes . .
C125 C165 1.391(5) yes . .
C125 C218 1.384(5) yes . .
C127 C166 1.394(5) yes . .
C130 C139 1.397(5) yes . .
C131 C135 1.399(5) yes . .
C134 C151 1.386(5) yes . .
C134 C220 1.392(6) yes . .
C135 C138 1.384(5) yes . .
C137 C175 1.526(5) yes . .
C139 C158 1.372(6) yes . .
C141 C172 1.390(5) yes . .
C141 C212 1.370(5) yes . .
C142 C146 1.527(5) yes . .
C142 C182 1.496(5) yes . .
C143 C162 1.547(5) yes . .
C143 C187 1.399(5) yes . .
C143 C202 1.375(6) yes . .
C145 C168 1.382(6) yes . .
C148 C180 1.527(5) yes . .
C150 C216 1.366(5) yes . .
C151 C189 1.392(5) yes . .
C152 C154 1.389(5) yes . .
C155 C192 1.504(5) yes . .
C157 C162 1.514(5) yes . .
C157 C183 1.300(6) yes . .
C158 C211 1.389(6) yes . .
C160 C214 1.386(5) yes . .
C162 C193 1.532(5) yes . .
C164 C209 1.500(6) yes . .
C165 C206 1.389(5) yes . .
C167 C191 1.320(5) yes . .
C168 C216 1.388(6) yes . .
C170 C191 1.514(5) yes . .
C172 C194 1.379(6) yes . .
C179 C185 1.502(6) yes . .
C182 C230 1.494(6) yes . .
C186 C189 1.368(6) yes . .
C186 C215 1.365(6) yes . .
C188 C223 1.309(5) yes . .
C194 C213 1.381(7) yes . .
C197 C200 1.372(6) yes . .
C197 C214 1.383(6) yes . .
C198 C218 1.385(6) yes . .
C198 C219 1.378(7) yes . .
C199 C201 1.491(6) yes . .
C202 C229 1.397(6) yes . .
C203 C231 1.494(6) yes . .
C206 C219 1.363(6) yes . .
C208 C228 1.401(6) yes . .
C209 C227 1.499(6) yes . .
C212 C217 1.402(6) yes . .
C213 C217 1.356(6) yes . .
C215 C220 1.398(6) yes . .
C222 C228 1.375(7) yes . .
C226 C229 1.384(7) yes . .
C19 H19 0.950 no . .
C51 H51A 0.990 no . .
C51 H51B 0.990 no . .
C55 H55 0.950 no . .
C56 H56A 0.990 no . .
C56 H56B 0.990 no . .
C58 H58 0.950 no . .
C59 H59 0.950 no . .
C67 H67 0.950 no . .
C68 H68A 0.990 no . .
C68 H68B 0.990 no . .
C72 H72 0.950 no . .
C74 H74 0.950 no . .
C75 H75 0.950 no . .
C76 H76A 0.990 no . .
C76 H76B 0.990 no . .
C77 H77A 0.990 no . .
C77 H77B 0.990 no . .
C78 H78 0.950 no . .
C80 H80A 0.990 no . .
C80 H80B 0.990 no . .
C84 H84A 0.980 no . .
C84 H84B 0.980 no . .
C84 H84C 0.980 no . .
C86 H86A 0.990 no . .
C86 H86B 0.990 no . .
C87 H87A 0.990 no . .
C87 H87B 0.990 no . .
C88 H88 0.950 no . .
C92 H92 0.950 no . .
C93 H93 0.950 no . .
C95 H95A 0.990 no . .
C95 H95B 0.990 no . .
C96 H96 0.950 no . .
C101 H101 0.950 no . .
C105 H10A 0.990 no . .
C105 H10B 0.990 no . .
C109 H109 0.950 no . .
C110 H11A 0.980 no . .
C110 H11B 0.980 no . .
C110 H11C 0.980 no . .
C111 H111 0.950 no . .
C112 H11D 0.990 no . .
C112 H11E 0.990 no . .
C114 H11F 0.990 no . .
C114 H11G 0.990 no . .
C116 H116 0.950 no . .
C119 H119 0.950 no . .
C121 H12A 0.990 no . .
C121 H12B 0.990 no . .
C122 H122 0.950 no . .
C123 H123 0.950 no . .
C124 H124 0.950 no . .
C130 H130 0.950 no . .
C133 H13A 0.990 no . .
C133 H13B 0.990 no . .
C135 H135 0.950 no . .
C136 H13C 0.980 no . .
C136 H13D 0.980 no . .
C136 H13E 0.980 no . .
C137 H13F 0.990 no . .
C137 H13G 0.990 no . .
C139 H139 0.950 no . .
C140 H140 0.950 no . .
C142 H14A 0.990 no . .
C142 H14B 0.990 no . .
C145 H145 0.950 no . .
C146 H14C 0.990 no . .
C146 H14D 0.990 no . .
C147 H14E 0.990 no . .
C147 H14F 0.990 no . .
C148 H14G 0.990 no . .
C148 H14H 0.990 no . .
C149 H14I 0.990 no . .
C149 H14J 0.990 no . .
C150 H150 0.950 no . .
C151 H151 0.950 no . .
C152 H152 0.950 no . .
C156 H156 0.950 no . .
C157 H157 0.950 no . .
C158 H158 0.950 no . .
C159 H15A 0.980 no . .
C159 H15B 0.980 no . .
C159 H15C 0.980 no . .
C160 H160 0.950 no . .
C161 H161 0.950 no . .
C164 H16A 0.990 no . .
C164 H16B 0.990 no . .
C165 H165 0.950 no . .
C167 H167 0.950 no . .
C168 H168 0.950 no . .
C169 H16C 0.980 no . .
C169 H16D 0.980 no . .
C169 H16E 0.980 no . .
C171 H171 0.950 no . .
C172 H172 0.950 no . .
C173 H17A 0.980 no . .
C173 H17B 0.980 no . .
C173 H17C 0.980 no . .
C175 H17D 0.990 no . .
C175 H17E 0.990 no . .
C176 H176 0.950 no . .
C177 H17F 0.980 no . .
C177 H17G 0.980 no . .
C177 H17H 0.980 no . .
C178 H178 0.950 no . .
C180 H18A 0.990 no . .
C180 H18B 0.990 no . .
C181 H18C 0.980 no . .
C181 H18D 0.980 no . .
C181 H18E 0.980 no . .
C183 H183 0.950 no . .
C184 H18F 0.980 no . .
C184 H18G 0.980 no . .
C184 H18H 0.980 no . .
C185 H18I 0.980 no . .
C185 H18J 0.980 no . .
C185 H18K 0.980 no . .
C186 H186 0.950 no . .
C187 H187 0.950 no . .
C188 H188 0.950 no . .
C189 H189 0.950 no . .
C190 H190 0.950 no . .
C191 H191 0.950 no . .
C192 H19A 0.980 no . .
C192 H19B 0.980 no . .
C192 H19C 0.980 no . .
C193 H19D 0.990 no . .
C193 H19E 0.990 no . .
C194 H194 0.950 no . .
C195 H19F 0.980 no . .
C195 H19G 0.980 no . .
C195 H19H 0.980 no . .
C196 H19I 0.980 no . .
C196 H19J 0.980 no . .
C196 H19K 0.980 no . .
C197 H197 0.950 no . .
C198 H198 0.950 no . .
C200 H200 0.950 no . .
C201 H20A 0.980 no . .
C201 H20B 0.980 no . .
C201 H20C 0.980 no . .
C202 H202 0.950 no . .
C204 H20D 0.980 no . .
C204 H20E 0.980 no . .
C204 H20F 0.980 no . .
C205 H205 0.950 no . .
C206 H206 0.950 no . .
C207 H20G 0.980 no . .
C207 H20H 0.980 no . .
C207 H20I 0.980 no . .
C208 H208 0.950 no . .
C210 H21A 0.980 no . .
C210 H21B 0.980 no . .
C210 H21C 0.980 no . .
C211 H211 0.950 no . .
C212 H212 0.950 no . .
C213 H213 0.950 no . .
C214 H214 0.950 no . .
C215 H215 0.950 no . .
C216 H216 0.950 no . .
C217 H217 0.950 no . .
C218 H218 0.950 no . .
C219 H219 0.950 no . .
C220 H220 0.950 no . .
C221 H22A 0.980 no . .
C221 H22B 0.980 no . .
C221 H22C 0.980 no . .
C222 H222 0.950 no . .
C223 H223 0.950 no . .
C224 H22D 0.980 no . .
C224 H22E 0.980 no . .
C224 H22F 0.980 no . .
C225 H22G 0.980 no . .
C225 H22H 0.980 no . .
C225 H22I 0.980 no . .
C226 H226 0.950 no . .
C227 H22J 0.980 no . .
C227 H22K 0.980 no . .
C227 H22L 0.980 no . .
C228 H228 0.950 no . .
C229 H229 0.950 no . .
C230 H23A 0.980 no . .
C230 H23B 0.980 no . .
C230 H23C 0.980 no . .
C231 H23D 0.980 no . .
C231 H23E 0.980 no . .
C231 H23F 0.980 no . .
C232 H23G 0.980 no . .
C232 H23H 0.980 no . .
C232 H23I 0.980 no . .
C233 H233 0.950 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
C129 O9 C177 117.2(3) yes . . .
C41 O11 C196 118.2(3) yes . . .
C131 O13 C204 117.8(3) yes . . .
C117 O14 C181 118.0(3) yes . . .
C138 O15 C207 117.8(3) yes . . .
C97 O16 C159 118.0(3) yes . . .
C34 O18 C173 117.2(3) yes . . .
C81 O20 C232 117.6(3) yes . . .
C115 O21 C136 117.4(3) yes . . .
C99 O22 C110 118.5(3) yes . . .
C166 O24 C221 118.3(3) yes . . .
C62 O29 C225 117.4(3) yes . . .
C33 O30 C184 117.1(3) yes . . .
C82 O35 C169 117.6(3) yes . . .
C17 O37 C195 117.9(3) yes . . .
C46 O48 C210 117.2(3) yes . . .
C51 N31 C69 123.9(3) yes . . .
C51 N31 C126 123.1(3) yes . . .
C69 N31 C126 112.7(3) yes . . .
C77 N36 C107 122.5(3) yes . . .
C77 N36 C162 124.0(3) yes . . .
C107 N36 C162 113.0(3) yes . . .
C56 N39 C91 123.6(3) yes . . .
C56 N39 C163 122.8(3) yes . . .
C91 N39 C163 113.3(3) yes . . .
C73 N40 C76 123.0(3) yes . . .
C73 N40 C170 112.6(3) yes . . .
C76 N40 C170 124.0(3) yes . . .
C71 N43 C108 112.1(3) yes . . .
C71 N43 C133 123.9(3) yes . . .
C108 N43 C133 123.9(3) yes . . .
C63 N44 C87 123.7(3) yes . . .
C63 N44 C94 111.5(3) yes . . .
C87 N44 C94 124.3(3) yes . . .
C65 N50 C85 112.7(3) yes . . .
C65 N50 C147 123.4(3) yes . . .
C85 N50 C147 123.6(3) yes . . .
C66 N83 C86 123.6(3) yes . . .
C66 N83 C118 112.4(3) yes . . .
C86 N83 C118 123.7(3) yes . . .
O37 C17 C79 116.7(3) yes . . .
O37 C17 C88 123.8(3) yes . . .
C79 C17 C88 119.5(3) yes . . .
C99 C19 C129 120.2(3) yes . . .
O30 C33 C54 116.7(3) yes . . .
O30 C33 C140 123.7(3) yes . . .
C54 C33 C140 119.6(3) yes . . .
O18 C34 C100 117.0(3) yes . . .
O18 C34 C161 124.1(3) yes . . .
C100 C34 C161 119.0(3) yes . . .
Br3 C38 C58 119.0(3) yes . . .
Br3 C38 C129 120.5(3) yes . . .
C58 C38 C129 120.5(3) yes . . .
O11 C41 C70 115.5(3) yes . . .
O11 C41 C88 123.0(3) yes . . .
C70 C41 C88 121.6(3) yes . . .
C117 C45 C147 122.1(3) yes . . .
C117 C45 C152 118.5(3) yes . . .
C147 C45 C152 119.4(3) yes . . .
O48 C46 C74 123.8(3) yes . . .
O48 C46 C154 117.2(3) yes . . .
C74 C46 C154 119.0(3) yes . . .
Br7 C49 C124 118.7(3) yes . . .
Br7 C49 C138 121.0(3) yes . . .
C124 C49 C138 120.3(4) yes . . .
N31 C51 C128 113.8(3) yes . . .
Br8 C52 C55 119.6(3) yes . . .
Br8 C52 C115 120.1(3) yes . . .
C55 C52 C115 120.3(3) yes . . .
Br6 C53 C82 120.6(3) yes . . .
Br6 C53 C109 118.7(3) yes . . .
C82 C53 C109 120.7(3) yes . . .
Br4 C54 C33 120.9(3) yes . . .
Br4 C54 C233 119.8(3) yes . . .
C33 C54 C233 119.3(3) yes . . .
C52 C55 C57 121.3(3) yes . . .
N39 C56 C61 114.9(3) yes . . .
C55 C57 C77 120.8(3) yes . . .
C55 C57 C81 117.6(3) yes . . .
C77 C57 C81 121.6(3) yes . . .
C38 C58 C128 121.9(3) yes . . .
C70 C59 C79 121.5(3) yes . . .
C65 C60 C78 123.4(3) yes . . .
C65 C60 C145 118.8(3) yes . . .
C78 C60 C145 117.7(3) yes . . .
C56 C61 C62 121.6(3) yes . . .
C56 C61 C101 120.6(3) yes . . .
C62 C61 C101 117.8(3) yes . . .
O29 C62 C61 115.8(3) yes . . .
O29 C62 C161 122.6(3) yes . . .
C61 C62 C161 121.6(3) yes . . .
O42 C63 N44 124.9(3) yes . . .
O42 C63 C190 128.5(3) yes . . .
N44 C63 C190 106.6(3) yes . . .
C87 C64 C97 122.1(3) yes . . .
C87 C64 C233 120.1(3) yes . . .
C97 C64 C233 117.9(3) yes . . .
N50 C65 C60 109.4(3) yes . . .
N50 C65 C105 111.6(3) yes . . .
N50 C65 C119 100.9(3) yes . . .
C60 C65 C105 113.3(3) yes . . .
C60 C65 C119 111.9(3) yes . . .
C105 C65 C119 109.1(3) yes . . .
O25 C66 N83 125.4(4) yes . . .
O25 C66 C223 129.3(3) yes . . .
N83 C66 C223 105.3(3) yes . . .
C120 C67 C211 120.8(4) yes . . .
C118 C68 C164 113.8(3) yes . . .
N31 C69 C103 109.1(3) yes . . .
N31 C69 C146 112.1(3) yes . . .
N31 C69 C171 100.6(3) yes . . .
C103 C69 C146 113.4(3) yes . . .
C103 C69 C171 111.6(3) yes . . .
C146 C69 C171 109.3(3) yes . . .
C41 C70 C59 117.6(3) yes . . .
C41 C70 C76 121.8(3) yes . . .
C59 C70 C76 120.6(3) yes . . .
O90 C71 N43 124.9(3) yes . . .
O90 C71 C176 129.2(3) yes . . .
N43 C71 C176 105.9(3) yes . . .
C75 C72 C163 108.6(3) yes . . .
O27 C73 N40 125.3(3) yes . . .
O27 C73 C167 128.7(3) yes . . .
N40 C73 C167 106.0(3) yes . . .
C46 C74 C117 119.6(3) yes . . .
C72 C75 C91 111.1(3) yes . . .
N40 C76 C70 114.9(3) yes . . .
N36 C77 C57 113.9(3) yes . . .
C60 C78 C150 120.6(3) yes . . .
Br1 C79 C17 120.1(3) yes . . .
Br1 C79 C59 119.3(3) yes . . .
C17 C79 C59 120.6(3) yes . . .
C193 C80 C199 113.4(3) yes . . .
O20 C81 C57 115.4(3) yes . . .
O20 C81 C156 123.0(3) yes . . .
C57 C81 C156 121.6(3) yes . . .
O35 C82 C53 117.1(3) yes . . .
O35 C82 C93 124.6(3) yes . . .
C53 C82 C93 118.3(3) yes . . .
O10 C85 N50 125.6(3) yes . . .
O10 C85 C178 128.5(3) yes . . .
N50 C85 C178 105.9(3) yes . . .
N83 C86 C127 113.3(3) yes . . .
N44 C87 C64 113.3(3) yes . . .
C17 C88 C41 119.3(3) yes . . .
N39 C91 C75 100.4(3) yes . . .
N39 C91 C113 111.6(3) yes . . .
N39 C91 C180 111.3(3) yes . . .
C75 C91 C113 108.4(3) yes . . .
C75 C91 C180 113.0(3) yes . . .
C113 C91 C180 111.6(3) yes . . .
C108 C92 C176 110.9(3) yes . . .
C82 C93 C166 120.7(3) yes . . .
N44 C94 C96 101.3(3) yes . . .
N44 C94 C137 112.1(3) yes . . .
N44 C94 C141 110.5(3) yes . . .
C96 C94 C137 111.1(3) yes . . .
C96 C94 C141 108.6(3) yes . . .
C137 C94 C141 112.5(3) yes . . .
C112 C95 C170 114.7(3) yes . . .
C94 C96 C190 111.1(3) yes . . .
O16 C97 C64 116.4(3) yes . . .
O16 C97 C140 122.9(3) yes . . .
C64 C97 C140 120.7(3) yes . . .
O28 C98 C84 121.7(3) yes . . .
O28 C98 C175 121.3(3) yes . . .
C84 C98 C175 116.9(3) yes . . .
O22 C99 C19 122.2(3) yes . . .
O22 C99 C128 116.3(3) yes . . .
C19 C99 C128 121.4(3) yes . . .
Br2 C100 C34 119.8(3) yes . . .
Br2 C100 C101 119.9(3) yes . . .
C34 C100 C101 120.3(3) yes . . .
C61 C101 C100 121.3(3) yes . . .
C124 C102 C131 118.4(3) yes . . .
C124 C102 C133 119.9(3) yes . . .
C131 C102 C133 121.7(3) yes . . .
C69 C103 C205 122.7(3) yes . . .
C69 C103 C208 119.0(3) yes . . .
C205 C103 C208 118.2(4) yes . . .
C65 C105 C114 114.4(3) yes . . .
O89 C106 C148 122.3(4) yes . . .
O89 C106 C224 120.3(4) yes . . .
C148 C106 C224 117.3(4) yes . . .
O23 C107 N36 125.6(4) yes . . .
O23 C107 C183 129.3(4) yes . . .
N36 C107 C183 105.1(3) yes . . .
N43 C108 C92 101.3(3) yes . . .
N43 C108 C125 111.7(3) yes . . .
N43 C108 C149 111.4(3) yes . . .
C92 C108 C125 106.9(3) yes . . .
C92 C108 C149 111.5(3) yes . . .
C125 C108 C149 113.3(3) yes . . .
C53 C109 C127 121.6(3) yes . . .
C187 C111 C226 121.2(4) yes . . .
C95 C112 C179 113.6(3) yes . . .
C91 C113 C116 120.7(3) yes . . .
C91 C113 C160 121.1(3) yes . . .
C116 C113 C160 118.2(3) yes . . .
C105 C114 C155 113.3(3) yes . . .
O21 C115 C52 117.2(3) yes . . .
O21 C115 C156 123.7(3) yes . . .
C52 C115 C156 119.1(3) yes . . .
C113 C116 C200 120.1(4) yes . . .
O14 C117 C45 117.0(3) yes . . .
O14 C117 C74 121.6(3) yes . . .
C45 C117 C74 121.3(3) yes . . .
N83 C118 C68 112.1(3) yes . . .
N83 C118 C134 110.5(3) yes . . .
N83 C118 C188 101.0(3) yes . . .
C68 C118 C134 112.1(3) yes . . .
C68 C118 C188 111.0(3) yes . . .
C134 C118 C188 109.5(3) yes . . .
C65 C119 C178 111.1(3) yes . . .
C67 C120 C130 118.8(3) yes . . .
C67 C120 C170 120.9(3) yes . . .
C130 C120 C170 120.3(3) yes . . .
C149 C121 C203 113.4(3) yes . . .
C126 C122 C171 109.1(3) yes . . .
C205 C123 C222 120.9(4) yes . . .
C49 C124 C102 120.9(3) yes . . .
C108 C125 C165 120.9(3) yes . . .
C108 C125 C218 120.9(3) yes . . .
C165 C125 C218 118.1(4) yes . . .
O12 C126 N31 125.2(3) yes . . .
O12 C126 C122 128.5(3) yes . . .
N31 C126 C122 106.3(3) yes . . .
C86 C127 C109 119.2(3) yes . . .
C86 C127 C166 123.0(3) yes . . .
C109 C127 C166 117.8(3) yes . . .
C51 C128 C58 119.3(3) yes . . .
C51 C128 C99 123.5(3) yes . . .
C58 C128 C99 117.2(3) yes . . .
O9 C129 C19 124.0(3) yes . . .
O9 C129 C38 117.2(3) yes . . .
C19 C129 C38 118.8(3) yes . . .
C120 C130 C139 120.0(4) yes . . .
O13 C131 C102 116.1(3) yes . . .
O13 C131 C135 123.1(3) yes . . .
C102 C131 C135 120.9(3) yes . . .
N43 C133 C102 114.3(3) yes . . .
C118 C134 C151 119.0(3) yes . . .
C118 C134 C220 123.3(3) yes . . .
C151 C134 C220 117.7(3) yes . . .
C131 C135 C138 120.1(3) yes . . .
C94 C137 C175 113.8(3) yes . . .
O15 C138 C49 116.4(3) yes . . .
O15 C138 C135 124.2(3) yes . . .
C49 C138 C135 119.4(3) yes . . .
C130 C139 C158 120.7(4) yes . . .
C33 C140 C97 120.0(3) yes . . .
C94 C141 C172 119.2(3) yes . . .
C94 C141 C212 123.0(3) yes . . .
C172 C141 C212 117.8(4) yes . . .
C146 C142 C182 113.2(3) yes . . .
C162 C143 C187 120.5(3) yes . . .
C162 C143 C202 121.2(3) yes . . .
C187 C143 C202 118.3(4) yes . . .
C60 C145 C168 121.8(4) yes . . .
C69 C146 C142 113.5(3) yes . . .
N50 C147 C45 113.4(3) yes . . .
C106 C148 C180 112.9(3) yes . . .
C108 C149 C121 113.4(3) yes . . .
C78 C150 C216 120.7(4) yes . . .
C134 C151 C189 121.1(4) yes . . .
C45 C152 C154 120.8(3) yes . . .
Br5 C154 C46 119.7(3) yes . . .
Br5 C154 C152 119.5(3) yes . . .
C46 C154 C152 120.7(3) yes . . .
O32 C155 C114 121.7(3) yes . . .
O32 C155 C192 121.4(4) yes . . .
C114 C155 C192 116.9(3) yes . . .
C81 C156 C115 120.1(3) yes . . .
C162 C157 C183 111.3(4) yes . . .
C139 C158 C211 119.6(4) yes . . .
C113 C160 C214 121.3(4) yes . . .
C34 C161 C62 120.0(3) yes . . .
N36 C162 C143 111.7(3) yes . . .
N36 C162 C157 100.4(3) yes . . .
N36 C162 C193 111.8(3) yes . . .
C143 C162 C157 108.4(3) yes . . .
C143 C162 C193 111.3(3) yes . . .
C157 C162 C193 112.6(3) yes . . .
O26 C163 N39 125.7(3) yes . . .
O26 C163 C72 127.9(3) yes . . .
N39 C163 C72 106.4(3) yes . . .
C68 C164 C209 112.8(3) yes . . .
C125 C165 C206 120.8(4) yes . . .
O24 C166 C93 122.7(3) yes . . .
O24 C166 C127 116.3(3) yes . . .
C93 C166 C127 121.0(3) yes . . .
C73 C167 C191 109.5(3) yes . . .
C145 C168 C216 119.9(4) yes . . .
N40 C170 C95 111.6(3) yes . . .
N40 C170 C120 111.9(3) yes . . .
N40 C170 C191 100.9(3) yes . . .
C95 C170 C120 110.7(3) yes . . .
C95 C170 C191 113.0(3) yes . . .
C120 C170 C191 108.4(3) yes . . .
C69 C171 C122 111.2(3) yes . . .
C141 C172 C194 121.5(4) yes . . .
C98 C175 C137 113.6(3) yes . . .
C71 C176 C92 109.6(3) yes . . .
C85 C178 C119 109.5(3) yes . . .
O144 C179 C112 122.0(4) yes . . .
O144 C179 C185 121.1(4) yes . . .
C112 C179 C185 116.9(3) yes . . .
C91 C180 C148 114.1(3) yes . . .
O132 C182 C142 121.5(4) yes . . .
O132 C182 C230 121.6(4) yes . . .
C142 C182 C230 116.9(4) yes . . .
C107 C183 C157 109.9(4) yes . . .
C189 C186 C215 119.8(4) yes . . .
C111 C187 C143 120.3(4) yes . . .
C118 C188 C223 111.1(3) yes . . .
C151 C189 C186 120.3(4) yes . . .
C63 C190 C96 109.3(3) yes . . .
C167 C191 C170 110.9(3) yes . . .
C80 C193 C162 113.4(3) yes . . .
C172 C194 C213 120.0(4) yes . . .
C200 C197 C214 119.3(4) yes . . .
C218 C198 C219 120.0(4) yes . . .
O104 C199 C80 122.2(4) yes . . .
O104 C199 C201 121.5(4) yes . . .
C80 C199 C201 116.3(3) yes . . .
C116 C200 C197 121.1(4) yes . . .
C143 C202 C229 121.0(4) yes . . .
O174 C203 C121 121.6(4) yes . . .
O174 C203 C231 121.9(4) yes . . .
C121 C203 C231 116.6(4) yes . . .
C103 C205 C123 120.0(4) yes . . .
C165 C206 C219 120.1(4) yes . . .
C103 C208 C228 121.5(4) yes . . .
O153 C209 C164 120.9(4) yes . . .
O153 C209 C227 122.2(4) yes . . .
C164 C209 C227 116.9(4) yes . . .
C67 C211 C158 120.1(4) yes . . .
C141 C212 C217 120.7(4) yes . . .
C194 C213 C217 119.3(4) yes . . .
C160 C214 C197 120.0(4) yes . . .
C186 C215 C220 120.4(4) yes . . .
C150 C216 C168 119.3(4) yes . . .
C212 C217 C213 120.7(4) yes . . .
C125 C218 C198 120.8(4) yes . . .
C198 C219 C206 120.1(4) yes . . .
C134 C220 C215 120.7(4) yes . . .
C123 C222 C228 120.3(4) yes . . .
C66 C223 C188 109.9(3) yes . . .
C111 C226 C229 119.7(4) yes . . .
C208 C228 C222 119.1(5) yes . . .
C202 C229 C226 119.5(5) yes . . .
C54 C233 C64 122.5(3) yes . . .
C99 C19 H19 119.919 no . . .
C129 C19 H19 119.917 no . . .
N31 C51 H51A 108.795 no . . .
N31 C51 H51B 108.799 no . . .
C128 C51 H51A 108.800 no . . .
C128 C51 H51B 108.816 no . . .
H51A C51 H51B 107.681 no . . .
C52 C55 H55 119.375 no . . .
C57 C55 H55 119.366 no . . .
N39 C56 H56A 108.540 no . . .
N39 C56 H56B 108.535 no . . .
C61 C56 H56A 108.550 no . . .
C61 C56 H56B 108.549 no . . .
H56A C56 H56B 107.534 no . . .
C38 C58 H58 119.040 no . . .
C128 C58 H58 119.050 no . . .
C70 C59 H59 119.272 no . . .
C79 C59 H59 119.273 no . . .
C120 C67 H67 119.607 no . . .
C211 C67 H67 119.572 no . . .
C118 C68 H68A 108.802 no . . .
C118 C68 H68B 108.801 no . . .
C164 C68 H68A 108.813 no . . .
C164 C68 H68B 108.811 no . . .
H68A C68 H68B 107.679 no . . .
C75 C72 H72 125.703 no . . .
C163 C72 H72 125.706 no . . .
C46 C74 H74 120.207 no . . .
C117 C74 H74 120.190 no . . .
C72 C75 H75 124.457 no . . .
C91 C75 H75 124.439 no . . .
N40 C76 H76A 108.555 no . . .
N40 C76 H76B 108.553 no . . .
C70 C76 H76A 108.542 no . . .
C70 C76 H76B 108.544 no . . .
H76A C76 H76B 107.540 no . . .
N36 C77 H77A 108.774 no . . .
N36 C77 H77B 108.774 no . . .
C57 C77 H77A 108.794 no . . .
C57 C77 H77B 108.787 no . . .
H77A C77 H77B 107.666 no . . .
C60 C78 H78 119.710 no . . .
C150 C78 H78 119.703 no . . .
C193 C80 H80A 108.884 no . . .
C193 C80 H80B 108.885 no . . .
C199 C80 H80A 108.879 no . . .
C199 C80 H80B 108.877 no . . .
H80A C80 H80B 107.719 no . . .
C98 C84 H84A 109.489 no . . .
C98 C84 H84B 109.473 no . . .
C98 C84 H84C 109.472 no . . .
H84A C84 H84B 109.456 no . . .
H84A C84 H84C 109.469 no . . .
H84B C84 H84C 109.468 no . . .
N83 C86 H86A 108.909 no . . .
N83 C86 H86B 108.922 no . . .
C127 C86 H86A 108.913 no . . .
C127 C86 H86B 108.921 no . . .
H86A C86 H86B 107.744 no . . .
N44 C87 H87A 108.912 no . . .
N44 C87 H87B 108.920 no . . .
C64 C87 H87A 108.924 no . . .
C64 C87 H87B 108.917 no . . .
H87A C87 H87B 107.735 no . . .
C17 C88 H88 120.325 no . . .
C41 C88 H88 120.335 no . . .
C108 C92 H92 124.533 no . . .
C176 C92 H92 124.523 no . . .
C82 C93 H93 119.670 no . . .
C166 C93 H93 119.667 no . . .
C112 C95 H95A 108.588 no . . .
C112 C95 H95B 108.584 no . . .
C170 C95 H95A 108.594 no . . .
C170 C95 H95B 108.596 no . . .
H95A C95 H95B 107.557 no . . .
C94 C96 H96 124.453 no . . .
C190 C96 H96 124.463 no . . .
C61 C101 H101 119.363 no . . .
C100 C101 H101 119.349 no . . .
C65 C105 H10A 108.646 no . . .
C65 C105 H10B 108.677 no . . .
C114 C105 H10A 108.648 no . . .
C114 C105 H10B 108.654 no . . .
H10A C105 H10B 107.599 no . . .
C53 C109 H109 119.206 no . . .
C127 C109 H109 119.199 no . . .
O22 C110 H11A 109.465 no . . .
O22 C110 H11B 109.460 no . . .
O22 C110 H11C 109.471 no . . .
H11A C110 H11B 109.471 no . . .
H11A C110 H11C 109.473 no . . .
H11B C110 H11C 109.487 no . . .
C187 C111 H111 119.425 no . . .
C226 C111 H111 119.404 no . . .
C95 C112 H11D 108.845 no . . .
C95 C112 H11E 108.829 no . . .
C179 C112 H11D 108.857 no . . .
C179 C112 H11E 108.848 no . . .
H11D C112 H11E 107.703 no . . .
C105 C114 H11F 108.902 no . . .
C105 C114 H11G 108.915 no . . .
C155 C114 H11F 108.922 no . . .
C155 C114 H11G 108.922 no . . .
H11F C114 H11G 107.750 no . . .
C113 C116 H116 119.988 no . . .
C200 C116 H116 119.962 no . . .
C65 C119 H119 124.481 no . . .
C178 C119 H119 124.462 no . . .
C149 C121 H12A 108.885 no . . .
C149 C121 H12B 108.883 no . . .
C203 C121 H12A 108.890 no . . .
C203 C121 H12B 108.901 no . . .
H12A C121 H12B 107.709 no . . .
C126 C122 H122 125.450 no . . .
C171 C122 H122 125.440 no . . .
C205 C123 H123 119.527 no . . .
C222 C123 H123 119.523 no . . .
C49 C124 H124 119.517 no . . .
C102 C124 H124 119.534 no . . .
C120 C130 H130 120.000 no . . .
C139 C130 H130 120.015 no . . .
N43 C133 H13A 108.669 no . . .
N43 C133 H13B 108.675 no . . .
C102 C133 H13A 108.691 no . . .
C102 C133 H13B 108.683 no . . .
H13A C133 H13B 107.601 no . . .
C131 C135 H135 119.974 no . . .
C138 C135 H135 119.966 no . . .
O21 C136 H13C 109.467 no . . .
O21 C136 H13D 109.474 no . . .
O21 C136 H13E 109.469 no . . .
H13C C136 H13D 109.468 no . . .
H13C C136 H13E 109.477 no . . .
H13D C136 H13E 109.472 no . . .
C94 C137 H13F 108.796 no . . .
C94 C137 H13G 108.788 no . . .
C175 C137 H13F 108.801 no . . .
C175 C137 H13G 108.801 no . . .
H13F C137 H13G 107.670 no . . .
C130 C139 H139 119.664 no . . .
C158 C139 H139 119.651 no . . .
C33 C140 H140 119.982 no . . .
C97 C140 H140 119.999 no . . .
C146 C142 H14A 108.929 no . . .
C146 C142 H14B 108.924 no . . .
C182 C142 H14A 108.948 no . . .
C182 C142 H14B 108.940 no . . .
H14A C142 H14B 107.753 no . . .
C60 C145 H145 119.113 no . . .
C168 C145 H145 119.129 no . . .
C69 C146 H14C 108.891 no . . .
C69 C146 H14D 108.883 no . . .
C142 C146 H14C 108.869 no . . .
C142 C146 H14D 108.873 no . . .
H14C C146 H14D 107.717 no . . .
N50 C147 H14E 108.882 no . . .
N50 C147 H14F 108.878 no . . .
C45 C147 H14E 108.886 no . . .
C45 C147 H14F 108.886 no . . .
H14E C147 H14F 107.729 no . . .
C106 C148 H14G 109.005 no . . .
C106 C148 H14H 108.996 no . . .
C180 C148 H14G 109.007 no . . .
C180 C148 H14H 108.996 no . . .
H14G C148 H14H 107.779 no . . .
C108 C149 H14I 108.906 no . . .
C108 C149 H14J 108.910 no . . .
C121 C149 H14I 108.903 no . . .
C121 C149 H14J 108.899 no . . .
H14I C149 H14J 107.721 no . . .
C78 C150 H150 119.658 no . . .
C216 C150 H150 119.663 no . . .
C134 C151 H151 119.462 no . . .
C189 C151 H151 119.469 no . . .
C45 C152 H152 119.634 no . . .
C154 C152 H152 119.597 no . . .
C81 C156 H156 119.965 no . . .
C115 C156 H156 119.950 no . . .
C162 C157 H157 124.332 no . . .
C183 C157 H157 124.359 no . . .
C139 C158 H158 120.206 no . . .
C211 C158 H158 120.208 no . . .
O16 C159 H15A 109.469 no . . .
O16 C159 H15B 109.466 no . . .
O16 C159 H15C 109.455 no . . .
H15A C159 H15B 109.472 no . . .
H15A C159 H15C 109.481 no . . .
H15B C159 H15C 109.484 no . . .
C113 C160 H160 119.356 no . . .
C214 C160 H160 119.346 no . . .
C34 C161 H161 119.966 no . . .
C62 C161 H161 120.005 no . . .
C68 C164 H16A 109.031 no . . .
C68 C164 H16B 109.022 no . . .
C209 C164 H16A 109.025 no . . .
C209 C164 H16B 109.025 no . . .
H16A C164 H16B 107.805 no . . .
C125 C165 H165 119.609 no . . .
C206 C165 H165 119.594 no . . .
C73 C167 H167 125.264 no . . .
C191 C167 H167 125.260 no . . .
C145 C168 H168 120.053 no . . .
C216 C168 H168 120.045 no . . .
O35 C169 H16C 109.487 no . . .
O35 C169 H16D 109.461 no . . .
O35 C169 H16E 109.476 no . . .
H16C C169 H16D 109.470 no . . .
H16C C169 H16E 109.472 no . . .
H16D C169 H16E 109.462 no . . .
C69 C171 H171 124.407 no . . .
C122 C171 H171 124.406 no . . .
C141 C172 H172 119.251 no . . .
C194 C172 H172 119.264 no . . .
O18 C173 H17A 109.462 no . . .
O18 C173 H17B 109.484 no . . .
O18 C173 H17C 109.479 no . . .
H17A C173 H17B 109.466 no . . .
H17A C173 H17C 109.470 no . . .
H17B C173 H17C 109.466 no . . .
C98 C175 H17D 108.846 no . . .
C98 C175 H17E 108.841 no . . .
C137 C175 H17D 108.840 no . . .
C137 C175 H17E 108.844 no . . .
H17D C175 H17E 107.711 no . . .
C71 C176 H176 125.215 no . . .
C92 C176 H176 125.207 no . . .
O9 C177 H17F 109.475 no . . .
O9 C177 H17G 109.464 no . . .
O9 C177 H17H 109.471 no . . .
H17F C177 H17G 109.478 no . . .
H17F C177 H17H 109.473 no . . .
H17G C177 H17H 109.467 no . . .
C85 C178 H178 125.240 no . . .
C119 C178 H178 125.251 no . . .
C91 C180 H18A 108.726 no . . .
C91 C180 H18B 108.703 no . . .
C148 C180 H18A 108.737 no . . .
C148 C180 H18B 108.714 no . . .
H18A C180 H18B 107.622 no . . .
O14 C181 H18C 109.464 no . . .
O14 C181 H18D 109.465 no . . .
O14 C181 H18E 109.483 no . . .
H18C C181 H18D 109.485 no . . .
H18C C181 H18E 109.471 no . . .
H18D C181 H18E 109.459 no . . .
C107 C183 H183 125.052 no . . .
C157 C183 H183 125.063 no . . .
O30 C184 H18F 109.451 no . . .
O30 C184 H18G 109.476 no . . .
O30 C184 H18H 109.488 no . . .
H18F C184 H18G 109.455 no . . .
H18F C184 H18H 109.468 no . . .
H18G C184 H18H 109.490 no . . .
C179 C185 H18I 109.472 no . . .
C179 C185 H18J 109.457 no . . .
C179 C185 H18K 109.471 no . . .
H18I C185 H18J 109.481 no . . .
H18I C185 H18K 109.469 no . . .
H18J C185 H18K 109.478 no . . .
C189 C186 H186 120.113 no . . .
C215 C186 H186 120.103 no . . .
C111 C187 H187 119.844 no . . .
C143 C187 H187 119.872 no . . .
C118 C188 H188 124.436 no . . .
C223 C188 H188 124.419 no . . .
C151 C189 H189 119.836 no . . .
C186 C189 H189 119.816 no . . .
C63 C190 H190 125.344 no . . .
C96 C190 H190 125.369 no . . .
C167 C191 H191 124.580 no . . .
C170 C191 H191 124.563 no . . .
C155 C192 H19A 109.465 no . . .
C155 C192 H19B 109.464 no . . .
C155 C192 H19C 109.459 no . . .
H19A C192 H19B 109.477 no . . .
H19A C192 H19C 109.480 no . . .
H19B C192 H19C 109.481 no . . .
C80 C193 H19D 108.885 no . . .
C80 C193 H19E 108.879 no . . .
C162 C193 H19D 108.888 no . . .
C162 C193 H19E 108.892 no . . .
H19D C193 H19E 107.746 no . . .
C172 C194 H194 120.013 no . . .
C213 C194 H194 120.007 no . . .
O37 C195 H19F 109.476 no . . .
O37 C195 H19G 109.472 no . . .
O37 C195 H19H 109.475 no . . .
H19F C195 H19G 109.470 no . . .
H19F C195 H19H 109.464 no . . .
H19G C195 H19H 109.471 no . . .
O11 C196 H19I 109.467 no . . .
O11 C196 H19J 109.459 no . . .
O11 C196 H19K 109.480 no . . .
H19I C196 H19J 109.469 no . . .
H19I C196 H19K 109.471 no . . .
H19J C196 H19K 109.481 no . . .
C200 C197 H197 120.335 no . . .
C214 C197 H197 120.321 no . . .
C218 C198 H198 119.979 no . . .
C219 C198 H198 119.981 no . . .
C116 C200 H200 119.443 no . . .
C197 C200 H200 119.418 no . . .
C199 C201 H20A 109.462 no . . .
C199 C201 H20B 109.463 no . . .
C199 C201 H20C 109.489 no . . .
H20A C201 H20B 109.458 no . . .
H20A C201 H20C 109.477 no . . .
H20B C201 H20C 109.478 no . . .
C143 C202 H202 119.488 no . . .
C229 C202 H202 119.483 no . . .
O13 C204 H20D 109.454 no . . .
O13 C204 H20E 109.465 no . . .
O13 C204 H20F 109.466 no . . .
H20D C204 H20E 109.466 no . . .
H20D C204 H20F 109.484 no . . .
H20E C204 H20F 109.493 no . . .
C103 C205 H205 120.011 no . . .
C123 C205 H205 120.016 no . . .
C165 C206 H206 119.976 no . . .
C219 C206 H206 119.962 no . . .
O15 C207 H20G 109.459 no . . .
O15 C207 H20H 109.460 no . . .
O15 C207 H20I 109.462 no . . .
H20G C207 H20H 109.468 no . . .
H20G C207 H20I 109.486 no . . .
H20H C207 H20I 109.492 no . . .
C103 C208 H208 119.262 no . . .
C228 C208 H208 119.262 no . . .
O48 C210 H21A 109.473 no . . .
O48 C210 H21B 109.488 no . . .
O48 C210 H21C 109.470 no . . .
H21A C210 H21B 109.481 no . . .
H21A C210 H21C 109.453 no . . .
H21B C210 H21C 109.463 no . . .
C67 C211 H211 119.969 no . . .
C158 C211 H211 119.969 no . . .
C141 C212 H212 119.623 no . . .
C217 C212 H212 119.628 no . . .
C194 C213 H213 120.353 no . . .
C217 C213 H213 120.350 no . . .
C160 C214 H214 120.016 no . . .
C197 C214 H214 120.011 no . . .
C186 C215 H215 119.804 no . . .
C220 C215 H215 119.814 no . . .
C150 C216 H216 120.330 no . . .
C168 C216 H216 120.357 no . . .
C212 C217 H217 119.637 no . . .
C213 C217 H217 119.652 no . . .
C125 C218 H218 119.593 no . . .
C198 C218 H218 119.583 no . . .
C198 C219 H219 119.945 no . . .
C206 C219 H219 119.929 no . . .
C134 C220 H220 119.634 no . . .
C215 C220 H220 119.656 no . . .
O24 C221 H22A 109.469 no . . .
O24 C221 H22B 109.474 no . . .
O24 C221 H22C 109.465 no . . .
H22A C221 H22B 109.477 no . . .
H22A C221 H22C 109.468 no . . .
H22B C221 H22C 109.474 no . . .
C123 C222 H222 119.881 no . . .
C228 C222 H222 119.847 no . . .
C66 C223 H223 125.036 no . . .
C188 C223 H223 125.018 no . . .
C106 C224 H22D 109.466 no . . .
C106 C224 H22E 109.471 no . . .
C106 C224 H22F 109.466 no . . .
H22D C224 H22E 109.480 no . . .
H22D C224 H22F 109.462 no . . .
H22E C224 H22F 109.482 no . . .
O29 C225 H22G 109.482 no . . .
O29 C225 H22H 109.467 no . . .
O29 C225 H22I 109.454 no . . .
H22G C225 H22H 109.479 no . . .
H22G C225 H22I 109.475 no . . .
H22H C225 H22I 109.471 no . . .
C111 C226 H226 120.186 no . . .
C229 C226 H226 120.158 no . . .
C209 C227 H22J 109.463 no . . .
C209 C227 H22K 109.479 no . . .
C209 C227 H22L 109.485 no . . .
H22J C227 H22K 109.467 no . . .
H22J C227 H22L 109.470 no . . .
H22K C227 H22L 109.463 no . . .
C208 C228 H228 120.423 no . . .
C222 C228 H228 120.438 no . . .
C202 C229 H229 120.239 no . . .
C226 C229 H229 120.243 no . . .
C182 C230 H23A 109.483 no . . .
C182 C230 H23B 109.474 no . . .
C182 C230 H23C 109.468 no . . .
H23A C230 H23B 109.474 no . . .
H23A C230 H23C 109.481 no . . .
H23B C230 H23C 109.447 no . . .
C203 C231 H23D 109.473 no . . .
C203 C231 H23E 109.466 no . . .
C203 C231 H23F 109.467 no . . .
H23D C231 H23E 109.461 no . . .
H23D C231 H23F 109.489 no . . .
H23E C231 H23F 109.472 no . . .
O20 C232 H23G 109.482 no . . .
O20 C232 H23H 109.481 no . . .
O20 C232 H23I 109.466 no . . .
H23G C232 H23H 109.465 no . . .
H23G C232 H23I 109.467 no . . .
H23H C232 H23I 109.466 no . . .
C54 C233 H233 118.736 no . . .
C64 C233 H233 118.755 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
C177 O9 C129 C19 4.5(5) no . . . .
C177 O9 C129 C38 -176.4(3) no . . . .
C196 O11 C41 C70 178.8(3) no . . . .
C196 O11 C41 C88 -0.4(4) no . . . .
C204 O13 C131 C102 175.6(3) no . . . .
C204 O13 C131 C135 -3.0(5) no . . . .
C181 O14 C117 C45 -166.1(3) no . . . .
C181 O14 C117 C74 16.4(5) no . . . .
C207 O15 C138 C49 178.8(3) no . . . .
C207 O15 C138 C135 -2.5(5) no . . . .
C159 O16 C97 C64 174.4(3) no . . . .
C159 O16 C97 C140 -4.8(4) no . . . .
C173 O18 C34 C100 178.4(3) no . . . .
C173 O18 C34 C161 -1.1(5) no . . . .
C232 O20 C81 C57 173.0(3) no . . . .
C232 O20 C81 C156 -6.4(5) no . . . .
C136 O21 C115 C52 180.0(3) no . . . .
C136 O21 C115 C156 0.1(5) no . . . .
C110 O22 C99 C19 9.5(4) no . . . .
C110 O22 C99 C128 -170.7(3) no . . . .
C221 O24 C166 C93 1.9(5) no . . . .
C221 O24 C166 C127 -178.4(3) no . . . .
C225 O29 C62 C61 170.7(3) no . . . .
C225 O29 C62 C161 -9.3(5) no . . . .
C184 O30 C33 C54 180.0(3) no . . . .
C184 O30 C33 C140 0.3(4) no . . . .
C169 O35 C82 C53 -176.6(3) no . . . .
C169 O35 C82 C93 4.5(5) no . . . .
C195 O37 C17 C79 175.2(3) no . . . .
C195 O37 C17 C88 -4.2(4) no . . . .
C210 O48 C46 C74 4.8(5) no . . . .
C210 O48 C46 C154 -175.9(3) no . . . .
C51 N31 C69 C103 56.5(4) no . . . .
C51 N31 C69 C146 -70.0(4) no . . . .
C51 N31 C69 C171 174.0(3) no . . . .
C69 N31 C51 C128 91.3(4) no . . . .
C51 N31 C126 O12 7.2(5) no . . . .
C51 N31 C126 C122 -173.5(3) no . . . .
C126 N31 C51 C128 -95.7(4) no . . . .
C69 N31 C126 O12 -179.1(3) no . . . .
C69 N31 C126 C122 0.2(4) no . . . .
C126 N31 C69 C103 -117.2(3) no . . . .
C126 N31 C69 C146 116.3(3) no . . . .
C126 N31 C69 C171 0.3(3) no . . . .
C77 N36 C107 O23 4.1(5) no . . . .
C77 N36 C107 C183 -176.8(3) no . . . .
C107 N36 C77 C57 -89.9(4) no . . . .
C77 N36 C162 C143 62.4(4) no . . . .
C77 N36 C162 C157 177.2(3) no . . . .
C77 N36 C162 C193 -63.1(4) no . . . .
C162 N36 C77 C57 98.3(3) no . . . .
C107 N36 C162 C143 -110.1(3) no . . . .
C107 N36 C162 C157 4.7(3) no . . . .
C107 N36 C162 C193 124.4(3) no . . . .
C162 N36 C107 O23 176.8(3) no . . . .
C162 N36 C107 C183 -4.1(4) no . . . .
C56 N39 C91 C75 177.6(3) no . . . .
C56 N39 C91 C113 62.9(4) no . . . .
C56 N39 C91 C180 -62.5(4) no . . . .
C91 N39 C56 C61 99.9(3) no . . . .
C56 N39 C163 O26 2.9(5) no . . . .
C56 N39 C163 C72 -176.5(3) no . . . .
C163 N39 C56 C61 -87.0(4) no . . . .
C91 N39 C163 O26 176.7(3) no . . . .
C91 N39 C163 C72 -2.7(4) no . . . .
C163 N39 C91 C75 3.9(3) no . . . .
C163 N39 C91 C113 -110.8(3) no . . . .
C163 N39 C91 C180 123.8(3) no . . . .
C73 N40 C76 C70 -84.1(4) no . . . .
C76 N40 C73 O27 4.3(5) no . . . .
C76 N40 C73 C167 -176.9(3) no . . . .
C73 N40 C170 C95 124.3(3) no . . . .
C73 N40 C170 C120 -111.0(3) no . . . .
C73 N40 C170 C191 4.0(3) no . . . .
C170 N40 C73 O27 177.6(3) no . . . .
C170 N40 C73 C167 -3.5(4) no . . . .
C76 N40 C170 C95 -62.4(4) no . . . .
C76 N40 C170 C120 62.2(4) no . . . .
C76 N40 C170 C191 177.3(3) no . . . .
C170 N40 C76 C70 103.3(3) no . . . .
C71 N43 C108 C92 3.6(3) no . . . .
C71 N43 C108 C125 -109.9(3) no . . . .
C71 N43 C108 C149 122.3(3) no . . . .
C108 N43 C71 O90 178.2(3) no . . . .
C108 N43 C71 C176 -3.1(4) no . . . .
C71 N43 C133 C102 -82.5(4) no . . . .
C133 N43 C71 O90 0.9(5) no . . . .
C133 N43 C71 C176 179.7(3) no . . . .
C108 N43 C133 C102 100.5(3) no . . . .
C133 N43 C108 C92 -179.1(3) no . . . .
C133 N43 C108 C125 67.4(4) no . . . .
C133 N43 C108 C149 -60.4(4) no . . . .
C63 N44 C87 C64 -88.6(4) no . . . .
C87 N44 C63 O42 4.7(5) no . . . .
C87 N44 C63 C190 -177.4(3) no . . . .
C63 N44 C94 C96 5.0(3) no . . . .
C63 N44 C94 C137 123.5(3) no . . . .
C63 N44 C94 C141 -110.0(3) no . . . .
C94 N44 C63 O42 177.6(3) no . . . .
C94 N44 C63 C190 -4.5(4) no . . . .
C87 N44 C94 C96 177.8(3) no . . . .
C87 N44 C94 C137 -63.6(4) no . . . .
C87 N44 C94 C141 62.8(4) no . . . .
C94 N44 C87 C64 99.4(3) no . . . .
C65 N50 C85 O10 178.4(3) no . . . .
C65 N50 C85 C178 -1.2(4) no . . . .
C85 N50 C65 C60 -117.3(3) no . . . .
C85 N50 C65 C105 116.5(3) no . . . .
C85 N50 C65 C119 0.8(3) no . . . .
C65 N50 C147 C45 90.7(3) no . . . .
C147 N50 C65 C60 56.0(4) no . . . .
C147 N50 C65 C105 -70.2(4) no . . . .
C147 N50 C65 C119 174.1(3) no . . . .
C85 N50 C147 C45 -96.7(4) no . . . .
C147 N50 C85 O10 5.1(5) no . . . .
C147 N50 C85 C178 -174.4(3) no . . . .
C66 N83 C86 C127 -86.0(4) no . . . .
C86 N83 C66 O25 3.1(5) no . . . .
C86 N83 C66 C223 -177.0(3) no . . . .
C66 N83 C118 C68 122.6(3) no . . . .
C66 N83 C118 C134 -111.5(3) no . . . .
C66 N83 C118 C188 4.4(3) no . . . .
C118 N83 C66 O25 176.6(3) no . . . .
C118 N83 C66 C223 -3.5(4) no . . . .
C86 N83 C118 C68 -63.8(4) no . . . .
C86 N83 C118 C134 62.0(4) no . . . .
C86 N83 C118 C188 177.9(3) no . . . .
C118 N83 C86 C127 101.2(3) no . . . .
O37 C17 C79 Br1 -0.5(4) no . . . .
O37 C17 C79 C59 179.9(3) no . . . .
O37 C17 C88 C41 -179.9(3) no . . . .
C79 C17 C88 C41 0.6(5) no . . . .
C88 C17 C79 Br1 179.0(3) no . . . .
C88 C17 C79 C59 -0.6(5) no . . . .
C99 C19 C129 O9 179.5(3) no . . . .
C99 C19 C129 C38 0.4(5) no . . . .
C129 C19 C99 O22 -179.6(3) no . . . .
C129 C19 C99 C128 0.6(5) no . . . .
O30 C33 C54 Br4 -0.0(4) no . . . .
O30 C33 C54 C233 178.8(3) no . . . .
O30 C33 C140 C97 -179.1(3) no . . . .
C54 C33 C140 C97 1.2(5) no . . . .
C140 C33 C54 Br4 179.7(3) no . . . .
C140 C33 C54 C233 -1.5(5) no . . . .
O18 C34 C100 Br2 4.3(4) no . . . .
O18 C34 C100 C101 -177.4(3) no . . . .
O18 C34 C161 C62 178.2(3) no . . . .
C100 C34 C161 C62 -1.3(5) no . . . .
C161 C34 C100 Br2 -176.2(3) no . . . .
C161 C34 C100 C101 2.1(5) no . . . .
Br3 C38 C58 C128 -179.24(19) no . . . .
Br3 C38 C129 O9 -0.7(4) no . . . .
Br3 C38 C129 C19 178.46(19) no . . . .
C58 C38 C129 O9 -179.7(3) no . . . .
C58 C38 C129 C19 -0.6(5) no . . . .
C129 C38 C58 C128 -0.2(5) no . . . .
O11 C41 C70 C59 -179.4(3) no . . . .
O11 C41 C70 C76 2.4(4) no . . . .
O11 C41 C88 C17 178.9(3) no . . . .
C70 C41 C88 C17 -0.2(5) no . . . .
C88 C41 C70 C59 -0.3(5) no . . . .
C88 C41 C70 C76 -178.5(3) no . . . .
C117 C45 C147 N50 -109.4(4) no . . . .
C147 C45 C117 O14 -0.6(5) no . . . .
C147 C45 C117 C74 177.0(3) no . . . .
C117 C45 C152 C154 2.0(5) no . . . .
C152 C45 C117 O14 -179.8(3) no . . . .
C152 C45 C117 C74 -2.2(5) no . . . .
C147 C45 C152 C154 -177.2(3) no . . . .
C152 C45 C147 N50 69.9(4) no . . . .
O48 C46 C74 C117 -179.7(3) no . . . .
O48 C46 C154 Br5 -0.8(5) no . . . .
O48 C46 C154 C152 179.4(3) no . . . .
C74 C46 C154 Br5 178.5(3) no . . . .
C74 C46 C154 C152 -1.3(5) no . . . .
C154 C46 C74 C117 1.0(5) no . . . .
Br7 C49 C124 C102 -179.8(2) no . . . .
Br7 C49 C138 O15 -1.0(5) no . . . .
Br7 C49 C138 C135 -179.8(2) no . . . .
C124 C49 C138 O15 179.9(3) no . . . .
C124 C49 C138 C135 1.1(5) no . . . .
C138 C49 C124 C102 -0.7(5) no . . . .
N31 C51 C128 C58 70.1(4) no . . . .
N31 C51 C128 C99 -108.5(3) no . . . .
Br8 C52 C55 C57 178.98(19) no . . . .
Br8 C52 C115 O21 1.6(4) no . . . .
Br8 C52 C115 C156 -178.52(19) no . . . .
C55 C52 C115 O21 -177.4(3) no . . . .
C55 C52 C115 C156 2.4(5) no . . . .
C115 C52 C55 C57 -2.0(5) no . . . .
Br6 C53 C82 O35 0.2(4) no . . . .
Br6 C53 C82 C93 179.20(19) no . . . .
Br6 C53 C109 C127 179.4(2) no . . . .
C82 C53 C109 C127 0.2(5) no . . . .
C109 C53 C82 O35 179.3(3) no . . . .
C109 C53 C82 C93 -1.6(5) no . . . .
Br4 C54 C233 C64 179.1(2) no . . . .
C33 C54 C233 C64 0.3(5) no . . . .
C52 C55 C57 C77 -179.6(3) no . . . .
C52 C55 C57 C81 0.5(5) no . . . .
N39 C56 C61 C62 -118.6(3) no . . . .
N39 C56 C61 C101 62.8(4) no . . . .
C55 C57 C77 N36 66.0(4) no . . . .
C55 C57 C81 O20 -178.9(3) no . . . .
C55 C57 C81 C156 0.5(5) no . . . .
C77 C57 C81 O20 1.1(5) no . . . .
C77 C57 C81 C156 -179.4(3) no . . . .
C81 C57 C77 N36 -114.0(4) no . . . .
C38 C58 C128 C51 -177.6(3) no . . . .
C38 C58 C128 C99 1.1(5) no . . . .
C70 C59 C79 Br1 -179.5(3) no . . . .
C70 C59 C79 C17 0.1(5) no . . . .
C79 C59 C70 C41 0.3(5) no . . . .
C79 C59 C70 C76 178.6(3) no . . . .
C65 C60 C78 C150 175.3(3) no . . . .
C78 C60 C65 N50 -113.9(3) no . . . .
C78 C60 C65 C105 11.3(4) no . . . .
C78 C60 C65 C119 135.2(3) no . . . .
C65 C60 C145 C168 -174.7(3) no . . . .
C145 C60 C65 N50 63.0(4) no . . . .
C145 C60 C65 C105 -171.8(3) no . . . .
C145 C60 C65 C119 -47.9(4) no . . . .
C78 C60 C145 C168 2.4(5) no . . . .
C145 C60 C78 C150 -1.6(5) no . . . .
C56 C61 C62 O29 3.2(5) no . . . .
C56 C61 C62 C161 -176.8(3) no . . . .
C56 C61 C101 C100 177.6(3) no . . . .
C62 C61 C101 C100 -0.9(5) no . . . .
C101 C61 C62 O29 -178.2(3) no . . . .
C101 C61 C62 C161 1.8(5) no . . . .
O29 C62 C161 C34 179.3(3) no . . . .
C61 C62 C161 C34 -0.7(5) no . . . .
O42 C63 C190 C96 179.8(3) no . . . .
N44 C63 C190 C96 2.0(4) no . . . .
C87 C64 C97 O16 -2.7(5) no . . . .
C87 C64 C97 C140 176.5(3) no . . . .
C97 C64 C87 N44 -106.9(4) no . . . .
C87 C64 C233 C54 -176.9(3) no . . . .
C233 C64 C87 N44 71.2(4) no . . . .
C97 C64 C233 C54 1.3(5) no . . . .
C233 C64 C97 O16 179.2(3) no . . . .
C233 C64 C97 C140 -1.6(5) no . . . .
N50 C65 C105 C114 -52.5(4) no . . . .
N50 C65 C119 C178 0.0(3) no . . . .
C60 C65 C105 C114 -176.5(3) no . . . .
C60 C65 C119 C178 116.2(3) no . . . .
C105 C65 C119 C178 -117.6(3) no . . . .
C119 C65 C105 C114 58.1(3) no . . . .
O25 C66 C223 C188 -179.2(4) no . . . .
N83 C66 C223 C188 0.9(4) no . . . .
C120 C67 C211 C158 -0.0(5) no . . . .
C211 C67 C120 C130 -2.0(5) no . . . .
C211 C67 C120 C170 -179.3(3) no . . . .
C118 C68 C164 C209 177.3(3) no . . . .
C164 C68 C118 N83 -53.8(4) no . . . .
C164 C68 C118 C134 -178.8(3) no . . . .
C164 C68 C118 C188 58.3(4) no . . . .
N31 C69 C103 C205 -110.0(3) no . . . .
N31 C69 C103 C208 66.8(4) no . . . .
N31 C69 C146 C142 -54.2(4) no . . . .
N31 C69 C171 C122 -0.8(3) no . . . .
C103 C69 C146 C142 -178.3(3) no . . . .
C146 C69 C103 C205 15.8(4) no . . . .
C146 C69 C103 C208 -167.5(3) no . . . .
C103 C69 C171 C122 114.9(3) no . . . .
C171 C69 C103 C205 139.7(3) no . . . .
C171 C69 C103 C208 -43.5(4) no . . . .
C146 C69 C171 C122 -118.9(3) no . . . .
C171 C69 C146 C142 56.5(4) no . . . .
C41 C70 C76 N40 -115.4(3) no . . . .
C59 C70 C76 N40 66.4(4) no . . . .
O90 C71 C176 C92 179.8(4) no . . . .
N43 C71 C176 C92 1.1(4) no . . . .
C75 C72 C163 O26 -179.3(3) no . . . .
C75 C72 C163 N39 0.0(4) no . . . .
C163 C72 C75 C91 2.5(4) no . . . .
O27 C73 C167 C191 -179.8(3) no . . . .
N40 C73 C167 C191 1.4(4) no . . . .
C46 C74 C117 O14 178.2(3) no . . . .
C46 C74 C117 C45 0.7(5) no . . . .
C72 C75 C91 N39 -3.8(4) no . . . .
C72 C75 C91 C113 113.3(3) no . . . .
C72 C75 C91 C180 -122.4(3) no . . . .
C60 C78 C150 C216 -0.3(5) no . . . .
C193 C80 C199 O104 13.1(5) no . . . .
C193 C80 C199 C201 -166.3(3) no . . . .
C199 C80 C193 C162 -174.8(3) no . . . .
O20 C81 C156 C115 179.4(3) no . . . .
C57 C81 C156 C115 -0.0(5) no . . . .
O35 C82 C93 C166 -179.9(3) no . . . .
C53 C82 C93 C166 1.2(5) no . . . .
O10 C85 C178 C119 -178.4(3) no . . . .
N50 C85 C178 C119 1.1(4) no . . . .
N83 C86 C127 C109 71.9(4) no . . . .
N83 C86 C127 C166 -108.0(3) no . . . .
N39 C91 C113 C116 -166.4(3) no . . . .
N39 C91 C113 C160 15.8(4) no . . . .
N39 C91 C180 C148 -53.6(4) no . . . .
C75 C91 C113 C116 83.9(4) no . . . .
C75 C91 C113 C160 -93.9(3) no . . . .
C75 C91 C180 C148 58.5(4) no . . . .
C113 C91 C180 C148 -178.9(3) no . . . .
C180 C91 C113 C116 -41.2(4) no . . . .
C180 C91 C113 C160 140.9(3) no . . . .
C108 C92 C176 C71 1.2(4) no . . . .
C176 C92 C108 N43 -2.8(4) no . . . .
C176 C92 C108 C125 114.2(3) no . . . .
C176 C92 C108 C149 -121.4(3) no . . . .
C82 C93 C166 O24 -179.5(3) no . . . .
C82 C93 C166 C127 0.7(5) no . . . .
N44 C94 C96 C190 -3.7(3) no . . . .
N44 C94 C137 C175 -52.0(4) no . . . .
N44 C94 C141 C172 29.7(4) no . . . .
N44 C94 C141 C212 -152.5(3) no . . . .
C96 C94 C137 C175 60.5(3) no . . . .
C137 C94 C96 C190 -123.0(3) no . . . .
C96 C94 C141 C172 -80.6(4) no . . . .
C96 C94 C141 C212 97.2(4) no . . . .
C141 C94 C96 C190 112.7(3) no . . . .
C137 C94 C141 C172 155.9(3) no . . . .
C137 C94 C141 C212 -26.3(4) no . . . .
C141 C94 C137 C175 -177.4(3) no . . . .
C112 C95 C170 N40 -50.7(4) no . . . .
C112 C95 C170 C120 -176.1(3) no . . . .
C112 C95 C170 C191 62.1(4) no . . . .
C170 C95 C112 C179 170.5(3) no . . . .
C94 C96 C190 C63 1.3(4) no . . . .
O16 C97 C140 C33 179.6(3) no . . . .
C64 C97 C140 C33 0.4(5) no . . . .
O28 C98 C175 C137 21.4(5) no . . . .
C84 C98 C175 C137 -157.6(3) no . . . .
O22 C99 C128 C51 -2.4(4) no . . . .
O22 C99 C128 C58 178.9(3) no . . . .
C19 C99 C128 C51 177.4(3) no . . . .
C19 C99 C128 C58 -1.3(5) no . . . .
Br2 C100 C101 C61 177.36(19) no . . . .
C34 C100 C101 C61 -1.0(5) no . . . .
C124 C102 C131 O13 -179.6(3) no . . . .
C124 C102 C131 C135 -0.9(5) no . . . .
C131 C102 C124 C49 0.6(5) no . . . .
C124 C102 C133 N43 69.2(4) no . . . .
C133 C102 C124 C49 179.6(3) no . . . .
C131 C102 C133 N43 -111.8(4) no . . . .
C133 C102 C131 O13 1.4(5) no . . . .
C133 C102 C131 C135 -179.9(3) no . . . .
C69 C103 C205 C123 174.9(3) no . . . .
C69 C103 C208 C228 -175.9(3) no . . . .
C205 C103 C208 C228 1.0(6) no . . . .
C208 C103 C205 C123 -1.9(5) no . . . .
C65 C105 C114 C155 -168.8(3) no . . . .
O89 C106 C148 C180 8.0(5) no . . . .
C224 C106 C148 C180 -169.3(3) no . . . .
O23 C107 C183 C157 -179.2(4) no . . . .
N36 C107 C183 C157 1.8(4) no . . . .
N43 C108 C125 C165 14.3(4) no . . . .
N43 C108 C125 C218 -168.2(3) no . . . .
N43 C108 C149 C121 -56.0(4) no . . . .
C92 C108 C125 C165 -95.7(3) no . . . .
C92 C108 C125 C218 81.8(4) no . . . .
C92 C108 C149 C121 56.4(4) no . . . .
C125 C108 C149 C121 177.1(3) no . . . .
C149 C108 C125 C165 141.0(3) no . . . .
C149 C108 C125 C218 -41.5(4) no . . . .
C53 C109 C127 C86 -178.2(3) no . . . .
C53 C109 C127 C166 1.7(5) no . . . .
C187 C111 C226 C229 0.3(6) no . . . .
C226 C111 C187 C143 -0.5(6) no . . . .
C95 C112 C179 O144 17.2(5) no . . . .
C95 C112 C179 C185 -161.4(3) no . . . .
C91 C113 C116 C200 -179.0(3) no . . . .
C91 C113 C160 C214 179.3(3) no . . . .
C116 C113 C160 C214 1.4(5) no . . . .
C160 C113 C116 C200 -1.2(5) no . . . .
C105 C114 C155 O32 17.6(5) no . . . .
C105 C114 C155 C192 -162.0(3) no . . . .
O21 C115 C156 C81 178.4(3) no . . . .
C52 C115 C156 C81 -1.5(5) no . . . .
C113 C116 C200 C197 0.1(5) no . . . .
N83 C118 C134 C151 32.6(4) no . . . .
N83 C118 C134 C220 -147.8(3) no . . . .
N83 C118 C188 C223 -3.8(4) no . . . .
C68 C118 C134 C151 158.4(3) no . . . .
C68 C118 C134 C220 -22.0(4) no . . . .
C68 C118 C188 C223 -122.8(3) no . . . .
C134 C118 C188 C223 112.9(3) no . . . .
C188 C118 C134 C151 -77.9(4) no . . . .
C188 C118 C134 C220 101.7(4) no . . . .
C65 C119 C178 C85 -0.7(4) no . . . .
C67 C120 C130 C139 2.6(5) no . . . .
C67 C120 C170 N40 -166.1(3) no . . . .
C67 C120 C170 C95 -40.9(4) no . . . .
C67 C120 C170 C191 83.6(4) no . . . .
C130 C120 C170 N40 16.7(4) no . . . .
C130 C120 C170 C95 141.8(3) no . . . .
C130 C120 C170 C191 -93.7(4) no . . . .
C170 C120 C130 C139 180.0(3) no . . . .
C149 C121 C203 O174 19.3(5) no . . . .
C149 C121 C203 C231 -160.8(3) no . . . .
C203 C121 C149 C108 171.1(3) no . . . .
C126 C122 C171 C69 0.9(4) no . . . .
C171 C122 C126 O12 178.5(3) no . . . .
C171 C122 C126 N31 -0.7(4) no . . . .
C205 C123 C222 C228 0.4(7) no . . . .
C222 C123 C205 C103 1.2(6) no . . . .
C108 C125 C165 C206 176.8(3) no . . . .
C108 C125 C218 C198 -177.7(3) no . . . .
C165 C125 C218 C198 -0.1(5) no . . . .
C218 C125 C165 C206 -0.8(5) no . . . .
C86 C127 C166 O24 -2.0(5) no . . . .
C86 C127 C166 C93 177.8(3) no . . . .
C109 C127 C166 O24 178.1(3) no . . . .
C109 C127 C166 C93 -2.1(5) no . . . .
C120 C130 C139 C158 -1.2(5) no . . . .
O13 C131 C135 C138 179.9(3) no . . . .
C102 C131 C135 C138 1.3(5) no . . . .
C118 C134 C151 C189 178.1(3) no . . . .
C118 C134 C220 C215 -178.5(3) no . . . .
C151 C134 C220 C215 1.1(5) no . . . .
C220 C134 C151 C189 -1.5(5) no . . . .
C131 C135 C138 O15 179.9(3) no . . . .
C131 C135 C138 C49 -1.4(5) no . . . .
C94 C137 C175 C98 -176.9(3) no . . . .
C130 C139 C158 C211 -0.9(6) no . . . .
C94 C141 C172 C194 178.3(3) no . . . .
C94 C141 C212 C217 -177.9(3) no . . . .
C172 C141 C212 C217 -0.0(5) no . . . .
C212 C141 C172 C194 0.4(5) no . . . .
C146 C142 C182 O132 22.8(5) no . . . .
C146 C142 C182 C230 -158.1(3) no . . . .
C182 C142 C146 C69 -176.3(3) no . . . .
C162 C143 C187 C111 179.2(3) no . . . .
C187 C143 C162 N36 16.1(4) no . . . .
C187 C143 C162 C157 -93.7(4) no . . . .
C187 C143 C162 C193 141.9(3) no . . . .
C162 C143 C202 C229 179.9(3) no . . . .
C202 C143 C162 N36 -166.6(3) no . . . .
C202 C143 C162 C157 83.7(4) no . . . .
C202 C143 C162 C193 -40.8(5) no . . . .
C187 C143 C202 C229 -2.8(6) no . . . .
C202 C143 C187 C111 1.8(5) no . . . .
C60 C145 C168 C216 -1.2(6) no . . . .
C106 C148 C180 C91 161.7(3) no . . . .
C78 C150 C216 C168 1.6(5) no . . . .
C134 C151 C189 C186 0.6(6) no . . . .
C45 C152 C154 Br5 179.9(3) no . . . .
C45 C152 C154 C46 -0.3(5) no . . . .
C162 C157 C183 C107 1.2(4) no . . . .
C183 C157 C162 N36 -3.4(4) no . . . .
C183 C157 C162 C143 113.8(3) no . . . .
C183 C157 C162 C193 -122.6(3) no . . . .
C139 C158 C211 C67 1.5(6) no . . . .
C113 C160 C214 C197 -0.6(6) no . . . .
N36 C162 C193 C80 -52.9(4) no . . . .
C143 C162 C193 C80 -178.6(3) no . . . .
C157 C162 C193 C80 59.4(4) no . . . .
C68 C164 C209 O153 15.0(5) no . . . .
C68 C164 C209 C227 -164.4(3) no . . . .
C125 C165 C206 C219 0.7(5) no . . . .
C73 C167 C191 C170 1.2(4) no . . . .
C145 C168 C216 C150 -0.9(6) no . . . .
N40 C170 C191 C167 -3.0(4) no . . . .
C95 C170 C191 C167 -122.3(3) no . . . .
C120 C170 C191 C167 114.6(3) no . . . .
C141 C172 C194 C213 0.0(6) no . . . .
C189 C186 C215 C220 -1.2(6) no . . . .
C215 C186 C189 C151 0.8(6) no . . . .
C118 C188 C223 C66 1.9(4) no . . . .
C172 C194 C213 C217 -0.9(6) no . . . .
C200 C197 C214 C160 -0.5(6) no . . . .
C214 C197 C200 C116 0.8(6) no . . . .
C218 C198 C219 C206 -1.2(6) no . . . .
C219 C198 C218 C125 1.1(6) no . . . .
C143 C202 C229 C226 2.5(7) no . . . .
C165 C206 C219 C198 0.3(6) no . . . .
C103 C208 C228 C222 0.6(7) no . . . .
C141 C212 C217 C213 -0.8(6) no . . . .
C194 C213 C217 C212 1.3(6) no . . . .
C186 C215 C220 C134 0.3(6) no . . . .
C123 C222 C228 C208 -1.3(7) no . . . .
C111 C226 C229 C202 -1.2(7) 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
Br1 O37 2.978(2) no . .
Br2 O18 2.989(3) no . .
Br3 O9 3.014(3) no . .
Br4 O30 3.005(3) no . .
Br5 O48 2.990(3) no . .
Br6 O35 3.003(3) no . .
Br7 O15 3.002(3) no . .
Br8 O21 2.991(3) no . .
O10 C65 3.537(4) no . .
O10 C119 3.476(4) no . .
O10 C147 2.890(4) no . .
O10 C152 3.463(4) no . .
O11 C76 2.785(4) no . .
O11 C95 3.559(4) no . .
O12 C51 2.881(4) no . .
O12 C58 3.400(4) no . .
O12 C69 3.544(4) no . .
O12 C171 3.479(4) no . .
O13 C133 2.798(4) no . .
O13 C149 3.406(4) no . .
O14 C78 3.591(4) no . .
O14 C105 3.529(4) no . .
O14 C147 2.814(4) no . .
O16 C87 2.815(4) no . .
O16 C137 3.386(4) no . .
O20 C77 2.778(4) no . .
O20 C193 3.522(4) no . .
O22 C51 2.835(4) no . .
O22 C146 3.571(4) no . .
O23 C55 3.296(4) no . .
O23 C57 3.526(4) no . .
O23 C77 2.869(4) no . .
O23 C157 3.474(5) no . .
O23 C162 3.538(4) no . .
O24 C68 3.411(4) no . .
O24 C86 2.824(4) no . .
O25 C86 2.900(4) no . .
O25 C109 3.223(4) no . .
O25 C118 3.539(4) no . .
O25 C127 3.501(4) no . .
O25 C188 3.477(5) no . .
O26 C56 2.866(4) no . .
O26 C61 3.507(4) no . .
O26 C75 3.477(4) no . .
O26 C91 3.535(4) no . .
O26 C101 3.251(4) no . .
O27 C59 3.172(4) no . .
O27 C70 3.460(4) no . .
O27 C76 2.885(4) no . .
O27 C170 3.540(4) no . .
O27 C191 3.480(4) no . .
O28 C137 2.806(4) no . .
O29 C56 2.792(4) no . .
O32 C105 2.784(4) no . .
O42 C64 3.521(4) no . .
O42 C87 2.890(4) no . .
O42 C94 3.538(4) no . .
O42 C96 3.475(4) no . .
O42 C233 3.278(4) no . .
O89 C180 2.768(5) no . .
O90 C92 3.471(4) no . .
O90 C102 3.478(4) no . .
O90 C108 3.528(4) no . .
O90 C124 3.186(4) no . .
O90 C133 2.902(4) no . .
O104 C193 2.795(5) no . .
O132 C146 2.799(5) no . .
O144 C95 2.793(5) no . .
O153 C68 2.758(5) no . .
O174 C149 2.789(5) no . .
N31 C58 3.144(4) no . .
N31 C99 3.513(4) no . .
N31 C142 2.973(4) no . .
N31 C205 3.474(5) no . .
N31 C208 3.044(5) no . .
N36 C55 3.144(4) no . .
N36 C80 2.953(4) no . .
N36 C81 3.539(5) no . .
N36 C187 2.827(4) no . .
N39 C62 3.590(4) no . .
N39 C101 3.135(4) no . .
N39 C148 2.978(5) no . .
N39 C160 2.816(5) no . .
N40 C41 3.568(4) no . .
N40 C59 3.153(4) no . .
N40 C112 2.963(4) no . .
N40 C130 2.820(4) no . .
N43 C121 2.964(5) no . .
N43 C124 3.161(4) no . .
N43 C131 3.541(4) no . .
N43 C165 2.822(5) no . .
N44 C97 3.487(4) no . .
N44 C172 2.821(5) no . .
N44 C175 2.968(4) no . .
N44 C233 3.151(4) no . .
N50 C78 3.509(5) no . .
N50 C114 2.973(5) no . .
N50 C117 3.497(4) no . .
N50 C145 3.014(5) no . .
N50 C152 3.133(4) no . .
N83 C109 3.152(4) no . .
N83 C151 2.829(5) no . .
N83 C164 2.976(4) no . .
N83 C166 3.505(5) no . .
C17 C70 2.808(5) no . .
C19 C58 2.764(5) no . .
C19 C110 2.800(5) no . .
C19 C177 2.799(5) no . .
C33 C64 2.810(5) no . .
C34 C61 2.809(4) no . .
C38 C99 2.763(5) no . .
C41 C79 2.757(5) no . .
C45 C46 2.808(5) no . .
C45 C65 3.422(5) no . .
C45 C85 3.388(5) no . .
C45 C105 3.415(5) no . .
C45 C114 3.484(5) no . .
C49 C131 2.769(5) no . .
C51 C103 3.062(5) no . .
C51 C146 3.236(5) no . .
C52 C81 2.768(5) no . .
C53 C166 2.759(5) no . .
C54 C97 2.778(5) no . .
C55 C107 3.464(5) no . .
C55 C156 2.772(5) no . .
C56 C113 3.161(5) no . .
C56 C160 3.157(5) no . .
C56 C180 3.163(5) no . .
C57 C80 3.419(5) no . .
C57 C107 3.329(5) no . .
C57 C115 2.820(5) no . .
C57 C162 3.498(5) no . .
C57 C193 3.496(5) no . .
C58 C126 3.543(5) no . .
C59 C73 3.421(5) no . .
C59 C88 2.772(5) no . .
C60 C85 3.401(5) no . .
C60 C147 3.054(5) no . .
C60 C178 3.404(5) no . .
C60 C216 2.803(5) no . .
C61 C91 3.534(4) no . .
C61 C148 3.459(5) no . .
C61 C163 3.325(5) no . .
C61 C180 3.525(5) no . .
C62 C100 2.754(5) no . .
C63 C64 3.330(5) no . .
C63 C137 3.493(5) no . .
C63 C141 3.365(5) no . .
C63 C172 3.436(5) no . .
C63 C233 3.480(5) no . .
C64 C94 3.510(5) no . .
C64 C137 3.530(5) no . .
C64 C175 3.433(5) no . .
C66 C68 3.488(5) no . .
C66 C109 3.445(5) no . .
C66 C127 3.313(5) no . .
C66 C134 3.383(5) no . .
C66 C151 3.457(5) no . .
C67 C95 2.961(5) no . .
C67 C139 2.762(5) no . .
C67 C191 3.250(5) no . .
C68 C86 3.182(5) no . .
C68 C127 3.539(5) no . .
C68 C220 2.938(5) no . .
C68 C223 3.440(5) no . .
C69 C128 3.432(5) no . .
C70 C73 3.306(5) no . .
C70 C95 3.580(5) no . .
C70 C112 3.452(5) no . .
C70 C170 3.550(5) no . .
C71 C102 3.313(5) no . .
C71 C121 3.584(5) no . .
C71 C124 3.426(5) no . .
C71 C125 3.382(5) no . .
C71 C149 3.469(5) no . .
C71 C165 3.552(5) no . .
C72 C113 3.350(5) no . .
C72 C180 3.500(5) no . .
C73 C95 3.498(5) no . .
C73 C120 3.391(5) no . .
C73 C130 3.545(5) no . .
C74 C152 2.777(5) no . .
C74 C181 2.792(5) no . .
C74 C210 2.795(5) no . .
C75 C116 3.243(5) no . .
C75 C148 3.086(5) no . .
C75 C160 3.347(5) no . .
C76 C95 3.170(5) no . .
C76 C112 3.600(5) no . .
C76 C120 3.172(5) no . .
C76 C130 3.163(5) no . .
C77 C143 3.172(5) no . .
C77 C187 3.162(5) no . .
C77 C193 3.171(5) no . .
C78 C105 2.931(5) no . .
C78 C168 2.760(5) no . .
C80 C157 3.055(5) no . .
C82 C127 2.816(5) no . .
C85 C105 3.439(5) no . .
C85 C114 3.521(5) no . .
C85 C145 3.587(5) no . .
C85 C152 3.553(5) no . .
C86 C134 3.141(5) no . .
C86 C151 3.295(5) no . .
C87 C137 3.195(5) no . .
C87 C141 3.159(5) no . .
C87 C172 3.278(5) no . .
C88 C195 2.808(5) no . .
C88 C196 2.806(5) no . .
C92 C121 2.998(5) no . .
C92 C165 3.340(5) no . .
C92 C218 3.208(5) no . .
C93 C109 2.754(5) no . .
C93 C169 2.822(6) no . .
C93 C221 2.785(6) no . .
C95 C167 3.484(5) no . .
C96 C172 3.197(5) no . .
C96 C175 3.041(5) no . .
C96 C212 3.379(6) no . .
C97 C175 3.529(5) no . .
C101 C161 2.764(5) no . .
C101 C163 3.429(5) no . .
C102 C108 3.523(5) no . .
C102 C121 3.451(5) no . .
C102 C138 2.810(5) no . .
C102 C149 3.507(5) no . .
C103 C122 3.404(5) no . .
C103 C126 3.403(5) no . .
C103 C222 2.790(5) no . .
C105 C117 3.584(5) no . .
C105 C147 3.233(5) no . .
C105 C178 3.393(5) no . .
C107 C143 3.388(5) no . .
C107 C187 3.541(5) no . .
C107 C193 3.491(5) no . .
C111 C202 2.746(6) no . .
C112 C191 3.123(5) no . .
C113 C163 3.373(5) no . .
C113 C197 2.803(5) no . .
C114 C119 2.995(5) no . .
C114 C178 3.495(5) no . .
C116 C180 2.964(5) no . .
C116 C214 2.773(6) no . .
C117 C154 2.755(5) no . .
C118 C127 3.515(5) no . .
C119 C145 2.965(5) no . .
C120 C158 2.795(5) no . .
C120 C167 3.358(5) no . .
C121 C176 3.560(5) no . .
C122 C142 3.485(5) no . .
C122 C146 3.406(5) no . .
C122 C208 3.521(5) no . .
C123 C208 2.741(6) no . .
C124 C135 2.777(5) no . .
C125 C133 3.208(5) no . .
C125 C176 3.334(5) no . .
C125 C219 2.784(6) no . .
C126 C128 3.378(5) no . .
C126 C142 3.505(5) no . .
C126 C146 3.434(5) no . .
C127 C164 3.486(5) no . .
C128 C129 2.823(5) no . .
C128 C142 3.538(5) no . .
C128 C146 3.442(5) no . .
C130 C191 3.341(5) no . .
C130 C211 2.771(5) no . .
C133 C149 3.133(5) no . .
C133 C165 3.222(5) no . .
C134 C186 2.798(5) no . .
C134 C223 3.348(5) no . .
C135 C204 2.792(6) no . .
C135 C207 2.812(5) no . .
C136 C156 2.800(5) no . .
C137 C190 3.456(5) no . .
C137 C212 2.947(5) no . .
C140 C159 2.796(5) no . .
C140 C184 2.798(5) no . .
C140 C233 2.760(5) no . .
C141 C190 3.343(5) no . .
C141 C213 2.795(6) no . .
C142 C171 2.960(5) no . .
C143 C183 3.345(5) no . .
C143 C226 2.788(6) no . .
C145 C150 2.746(5) no . .
C145 C178 3.544(5) no . .
C146 C205 2.928(5) no . .
C149 C176 3.442(5) no . .
C149 C218 3.016(5) no . .
C151 C188 3.187(5) no . .
C151 C215 2.750(6) no . .
C156 C232 2.791(6) no . .
C157 C187 3.350(5) no . .
C157 C202 3.251(6) no . .
C160 C163 3.539(5) no . .
C160 C200 2.748(5) no . .
C161 C173 2.797(5) no . .
C161 C225 2.791(6) no . .
C163 C180 3.489(5) no . .
C164 C166 3.595(5) no . .
C164 C188 3.017(5) no . .
C164 C223 3.589(5) no . .
C165 C198 2.751(6) no . .
C171 C208 2.929(5) no . .
C172 C217 2.734(6) no . .
C183 C193 3.456(5) no . .
C187 C229 2.759(7) no . .
C188 C220 3.455(5) no . .
C189 C220 2.751(6) no . .
C193 C202 2.967(6) no . .
C194 C212 2.749(6) no . .
C205 C228 2.767(6) no . .
C206 C218 2.756(6) no . .
Br1 Br6 3.3253(6) no . 3_755
Br1 C84 3.556(4) no . 1_655
Br2 Br4 3.4467(6) no . 1_655
Br4 Br2 3.4467(6) no . 1_455
Br5 Br7 3.4425(6) no . 2_566
Br6 Br1 3.3253(6) no . 3_745
Br7 Br5 3.4425(6) no . 2_466
O9 C148 3.491(4) no . 1_455
O9 C186 3.558(5) no . 1_455
O10 C136 3.479(5) no . 3_845
O10 C169 3.593(5) no . 3_745
O10 C227 3.341(5) no . 3_745
O12 C150 3.542(4) no . .
O12 C173 3.416(5) no . 2_466
O12 C216 3.331(5) no . .
O12 C224 3.547(5) no . 2_466
O14 C157 3.496(5) no . 3_745
O14 C183 3.550(5) no . 3_745
O16 C211 3.588(5) no . .
O18 C216 3.568(5) no . 2_566
O21 C114 3.590(4) no . 3_855
O21 C222 3.536(5) no . 4_774
O22 C178 3.254(4) no . 2_466
O23 C135 3.500(5) no . 2_576
O23 C173 3.508(4) no . 4_774
O23 C207 3.370(5) no . 2_576
O25 C192 3.421(5) no . .
O25 C210 3.589(5) no . .
O26 C88 3.263(4) no . .
O26 C185 3.579(5) no . .
O26 C195 3.272(4) no . .
O26 C196 3.557(5) no . .
O27 C84 3.262(4) no . 2_576
O27 C184 3.442(4) no . 2_576
O28 C76 3.434(4) no . 2_476
O28 C92 3.590(4) no . 2_476
O28 C130 3.447(5) no . 2_476
O29 C122 3.590(4) no . .
O30 C219 3.453(5) no . 1_455
O32 C86 3.319(4) no . .
O32 C151 3.378(5) no . .
O37 C175 3.390(4) no . 1_655
O37 C226 3.532(5) no . .
O42 C177 3.436(5) no . .
O42 C230 3.405(6) no . .
O48 C112 3.352(4) no . 3_745
O89 C119 3.309(5) no . .
O90 C136 3.388(5) no . 4_775
O90 C201 3.448(5) no . 4_775
O90 C222 3.555(5) no . .
O104 C133 3.525(5) no . 4_774
O104 C165 3.587(5) no . 4_774
O104 C188 3.477(5) no . .
O132 C87 3.256(5) no . .
O132 C172 3.420(5) no . .
O144 C160 3.528(5) no . .
O144 C171 3.365(5) no . .
O153 C147 3.393(5) no . 3_755
O153 C202 3.492(6) no . .
O174 C77 3.446(5) no . 2_476
O174 C96 3.563(5) no . 2_576
O174 C187 3.502(5) no . 2_476
C56 C171 3.565(5) no . .
C59 C159 3.527(5) no . 2_576
C64 C211 3.568(5) no . .
C76 O28 3.434(4) no . 2_576
C77 O174 3.446(5) no . 2_576
C84 Br1 3.556(4) no . 1_455
C84 O27 3.262(4) no . 2_476
C86 O32 3.319(4) no . .
C86 C116 3.571(5) no . .
C87 O132 3.256(5) no . .
C88 O26 3.263(4) no . .
C92 O28 3.590(4) no . 2_576
C96 O174 3.563(5) no . 2_476
C96 C111 3.594(5) no . 1_455
C96 C187 3.574(5) no . 1_455
C97 C211 3.452(5) no . .
C111 C96 3.594(5) no . 1_655
C111 C190 3.544(5) no . 1_655
C112 O48 3.352(4) no . 3_755
C114 O21 3.590(4) no . 3_845
C116 C86 3.571(5) no . .
C119 O89 3.309(5) no . .
C122 O29 3.590(4) no . .
C124 C232 3.585(6) no . 4_775
C127 C200 3.498(5) no . .
C130 O28 3.447(5) no . 2_576
C133 O104 3.525(5) no . 4_775
C135 O23 3.500(5) no . 2_476
C136 O10 3.479(5) no . 3_855
C136 O90 3.388(5) no . 4_774
C147 O153 3.393(5) no . 3_745
C148 O9 3.491(4) no . 1_655
C150 O12 3.542(4) no . .
C151 O32 3.378(5) no . .
C157 O14 3.496(5) no . 3_755
C159 C59 3.527(5) no . 2_476
C160 O144 3.528(5) no . .
C165 O104 3.587(5) no . 4_775
C166 C200 3.497(5) no . .
C169 O10 3.593(5) no . 3_755
C171 O144 3.365(5) no . .
C171 C56 3.565(5) no . .
C172 O132 3.420(5) no . .
C173 O12 3.416(5) no . 2_566
C173 O23 3.508(4) no . 4_775
C175 O37 3.390(4) no . 1_455
C177 O42 3.436(5) no . .
C178 O22 3.254(4) no . 2_566
C181 C183 3.597(5) no . 3_745
C181 C231 3.458(6) no . 4_674
C183 O14 3.550(5) no . 3_755
C183 C181 3.597(5) no . 3_755
C184 O27 3.442(4) no . 2_476
C185 O26 3.579(5) no . .
C186 O9 3.558(5) no . 1_655
C187 O174 3.502(5) no . 2_576
C187 C96 3.574(5) no . 1_655
C188 O104 3.477(5) no . .
C190 C111 3.544(5) no . 1_455
C192 O25 3.421(5) no . .
C195 O26 3.272(4) no . .
C196 O26 3.557(5) no . .
C200 C127 3.498(5) no . .
C200 C166 3.497(5) no . .
C201 O90 3.448(5) no . 4_774
C202 O153 3.492(6) no . .
C207 O23 3.370(5) no . 2_476
C210 O25 3.589(5) no . .
C211 O16 3.588(5) no . .
C211 C64 3.568(5) no . .
C211 C97 3.452(5) no . .
C216 O12 3.331(5) no . .
C216 O18 3.568(5) no . 2_466
C219 O30 3.453(5) no . 1_655
C222 O21 3.536(5) no . 4_775
C222 O90 3.555(5) no . .
C224 O12 3.547(5) no . 2_566
C226 O37 3.532(5) no . .
C227 O10 3.341(5) no . 3_755
C230 O42 3.405(6) no . .
C231 C181 3.458(6) no . 4_675
C232 C124 3.585(6) no . 4_774
Br1 H59 2.8881 no . .
Br2 H101 2.9131 no . .
Br3 H58 2.8791 no . .
Br4 H233 2.8936 no . .
Br5 H152 2.9103 no . .
Br6 H109 2.8754 no . .
Br7 H124 2.8915 no . .
Br8 H55 2.9060 no . .
O9 H19 2.6438 no . .
O10 H14F 2.5810 no . .
O10 H152 2.7519 no . .
O10 H178 2.8066 no . .
O11 H11E 3.5840 no . .
O11 H76A 2.3069 no . .
O11 H76B 3.4858 no . .
O11 H88 2.6372 no . .
O11 H95A 2.7235 no . .
O12 H51B 2.5771 no . .
O12 H58 2.6777 no . .
O12 H122 2.7995 no . .
O13 H13A 2.3356 no . .
O13 H13B 3.5277 no . .
O13 H14I 2.5142 no . .
O13 H135 2.6376 no . .
O14 H10A 2.6248 no . .
O14 H14E 2.3615 no . .
O14 H14F 3.5574 no . .
O14 H74 2.6198 no . .
O14 H78 3.1871 no . .
O15 H135 2.6442 no . .
O16 H13F 2.5198 no . .
O16 H17E 3.4045 no . .
O16 H87A 2.3688 no . .
O16 H87B 3.5704 no . .
O16 H140 2.6375 no . .
O18 H161 2.6428 no . .
O20 H19D 2.6438 no . .
O20 H77A 2.3047 no . .
O20 H77B 3.4892 no . .
O20 H80B 3.5850 no . .
O20 H156 2.6321 no . .
O21 H156 2.6427 no . .
O22 H14C 2.6613 no . .
O22 H19 2.6194 no . .
O22 H51A 2.3932 no . .
O22 H51B 3.5754 no . .
O22 H205 3.1456 no . .
O23 H55 2.5552 no . .
O23 H77B 2.5952 no . .
O23 H183 2.8197 no . .
O24 H16B 3.5161 no . .
O24 H68A 2.5344 no . .
O24 H86A 2.3855 no . .
O24 H86B 3.5729 no . .
O24 H93 2.6145 no . .
O25 H86B 2.6646 no . .
O25 H109 2.4980 no . .
O25 H151 3.5100 no . .
O25 H223 2.8133 no . .
O26 H56B 2.6141 no . .
O26 H72 2.8055 no . .
O26 H101 2.4855 no . .
O27 H59 2.4088 no . .
O27 H76B 2.6624 no . .
O27 H167 2.8038 no . .
O28 H13F 2.8884 no . .
O28 H13G 2.5934 no . .
O28 H17D 2.8867 no . .
O28 H17E 3.0900 no . .
O28 H84A 2.6628 no . .
O28 H84B 2.6579 no . .
O28 H84C 3.1546 no . .
O29 H18A 2.7579 no . .
O29 H56A 2.3092 no . .
O29 H56B 3.4669 no . .
O29 H161 2.6286 no . .
O30 H140 2.6404 no . .
O32 H10A 2.9423 no . .
O32 H10B 2.4935 no . .
O32 H11F 2.9102 no . .
O32 H11G 3.0770 no . .
O32 H19A 2.6551 no . .
O32 H19B 2.6517 no . .
O32 H19C 3.1491 no . .
O35 H93 2.6532 no . .
O37 H88 2.6504 no . .
O42 H87B 2.6371 no . .
O42 H172 3.4912 no . .
O42 H190 2.7931 no . .
O42 H233 2.5576 no . .
O48 H74 2.6423 no . .
O89 H14G 2.9603 no . .
O89 H14H 3.0357 no . .
O89 H18A 2.5156 no . .
O89 H18B 2.8760 no . .
O89 H22D 2.6274 no . .
O89 H22E 2.6291 no . .
O89 H22F 3.1327 no . .
O89 H22H 3.0195 no . .
O90 H13B 2.6885 no . .
O90 H124 2.4405 no . .
O90 H176 2.8047 no . .
O104 H19D 2.8580 no . .
O104 H19E 2.5952 no . .
O104 H20A 2.6526 no . .
O104 H20B 2.6306 no . .
O104 H20C 3.1373 no . .
O104 H80A 2.9370 no . .
O104 H80B 3.0611 no . .
O132 H14A 2.8745 no . .
O132 H14B 3.0905 no . .
O132 H14C 2.8992 no . .
O132 H14D 2.5753 no . .
O132 H23A 2.6470 no . .
O132 H23B 2.6501 no . .
O132 H23C 3.1446 no . .
O144 H11D 2.9053 no . .
O144 H11E 3.0672 no . .
O144 H18I 2.6396 no . .
O144 H18J 2.6462 no . .
O144 H18K 3.1396 no . .
O144 H19J 3.5483 no . .
O144 H95A 2.6893 no . .
O144 H95B 2.7426 no . .
O153 H16A 2.9130 no . .
O153 H16B 3.0573 no . .
O153 H22B 3.5242 no . .
O153 H22J 2.6611 no . .
O153 H22K 2.6548 no . .
O153 H22L 3.1481 no . .
O153 H68A 2.7274 no . .
O153 H68B 2.6335 no . .
O174 H12A 2.8980 no . .
O174 H12B 3.0829 no . .
O174 H14I 2.7114 no . .
O174 H14J 2.7231 no . .
O174 H20E 3.2113 no . .
O174 H23D 2.6499 no . .
O174 H23E 2.6675 no . .
O174 H23F 3.1550 no . .
N31 H14A 3.1861 no . .
N31 H14B 2.6642 no . .
N31 H14C 2.7451 no . .
N31 H14D 3.3259 no . .
N31 H58 3.0564 no . .
N31 H122 3.1817 no . .
N31 H171 3.2140 no . .
N31 H208 2.9518 no . .
N36 H19D 2.7457 no . .
N36 H19E 3.3176 no . .
N36 H55 3.0367 no . .
N36 H80A 3.1399 no . .
N36 H80B 2.6565 no . .
N36 H157 3.2103 no . .
N36 H183 3.1760 no . .
N36 H187 2.4668 no . .
N39 H14G 3.4601 no . .
N39 H14H 2.5280 no . .
N39 H18A 2.7467 no . .
N39 H18B 3.3256 no . .
N39 H72 3.1862 no . .
N39 H75 3.2173 no . .
N39 H101 2.9856 no . .
N39 H160 2.4536 no . .
N40 H11D 3.3225 no . .
N40 H11E 2.5552 no . .
N40 H59 3.0313 no . .
N40 H95A 2.7673 no . .
N40 H95B 3.3196 no . .
N40 H130 2.4635 no . .
N40 H167 3.1815 no . .
N40 H191 3.2150 no . .
N43 H12A 3.3447 no . .
N43 H12B 2.5588 no . .
N43 H14I 2.7099 no . .
N43 H14J 3.3083 no . .
N43 H92 3.2173 no . .
N43 H124 3.0582 no . .
N43 H165 2.4545 no . .
N43 H176 3.1907 no . .
N44 H13F 2.7691 no . .
N44 H13G 3.3336 no . .
N44 H17D 3.1753 no . .
N44 H17E 2.6515 no . .
N44 H96 3.2243 no . .
N44 H172 2.4751 no . .
N44 H190 3.1913 no . .
N44 H233 3.0740 no . .
N50 H10A 2.7618 no . .
N50 H10B 3.3304 no . .
N50 H11F 3.0823 no . .
N50 H11G 2.7377 no . .
N50 H119 3.2196 no . .
N50 H145 2.9024 no . .
N50 H152 3.0532 no . .
N50 H178 3.1815 no . .
N83 H16A 3.2703 no . .
N83 H16B 2.6166 no . .
N83 H68A 2.7470 no . .
N83 H68B 3.3249 no . .
N83 H109 3.0713 no . .
N83 H151 2.4989 no . .
N83 H188 3.2160 no . .
N83 H223 3.1837 no . .
C17 H18J 3.5915 no . .
C17 H19F 2.6289 no . .
C17 H19G 2.6240 no . .
C17 H19H 3.1994 no . .
C17 H59 3.2517 no . .
C19 H11A 2.8004 no . .
C19 H11B 2.6744 no . .
C19 H17F 2.6709 no . .
C19 H17G 2.7902 no . .
C33 H18F 2.5890 no . .
C33 H18G 2.6762 no . .
C33 H18H 3.2072 no . .
C33 H84C 3.5449 no . .
C33 H233 3.2543 no . .
C34 H17A 2.6144 no . .
C34 H17B 2.6246 no . .
C34 H17C 3.1994 no . .
C34 H22E 3.3404 no . .
C34 H101 3.2644 no . .
C38 H14B 3.4040 no . .
C38 H19 3.2589 no . .
C41 H11E 3.0666 no . .
C41 H19I 2.6414 no . .
C41 H19J 2.6455 no . .
C41 H19K 3.2149 no . .
C41 H59 3.2477 no . .
C41 H76A 2.5757 no . .
C41 H76B 3.1736 no . .
C41 H95A 3.2430 no . .
C45 H10A 3.0051 no . .
C45 H11G 2.7212 no . .
C45 H74 3.2851 no . .
C46 H21A 2.6183 no . .
C46 H21B 2.6296 no . .
C46 H21C 3.2017 no . .
C46 H152 3.2722 no . .
C49 H135 3.2589 no . .
C51 H14B 3.2321 no . .
C51 H14C 3.0219 no . .
C51 H58 2.6414 no . .
C52 H80B 3.4179 no . .
C52 H156 3.2609 no . .
C53 H93 3.2491 no . .
C54 H17E 3.4833 no . .
C54 H140 3.2656 no . .
C55 H77A 3.3258 no . .
C55 H77B 2.7476 no . .
C55 H80B 2.8550 no . .
C56 H14H 3.1003 no . .
C56 H18A 2.9410 no . .
C56 H101 2.6715 no . .
C56 H160 2.6830 no . .
C57 H19D 3.1625 no . .
C57 H80B 2.6001 no . .
C57 H156 3.2831 no . .
C58 H14B 2.8818 no . .
C58 H51A 3.3017 no . .
C58 H51B 2.6911 no . .
C59 H11E 2.9952 no . .
C59 H76A 3.3066 no . .
C59 H76B 2.7269 no . .
C60 H10A 2.7296 no . .
C60 H10B 2.7797 no . .
C60 H14E 2.6436 no . .
C60 H119 2.9180 no . .
C60 H150 3.2744 no . .
C60 H168 3.2705 no . .
C61 H14H 2.7806 no . .
C61 H18A 3.1827 no . .
C61 H161 3.2774 no . .
C62 H14H 3.3528 no . .
C62 H18A 3.1641 no . .
C62 H22G 2.6251 no . .
C62 H22H 2.6342 no . .
C62 H22I 3.2116 no . .
C62 H56A 2.5791 no . .
C62 H56B 3.1576 no . .
C62 H101 3.2372 no . .
C63 H17D 3.4708 no . .
C63 H17E 3.2831 no . .
C63 H87A 3.2328 no . .
C63 H87B 2.6087 no . .
C63 H96 3.2018 no . .
C63 H172 2.8337 no . .
C63 H233 3.0444 no . .
C64 H13F 3.2202 no . .
C64 H17E 2.6060 no . .
C64 H140 3.2894 no . .
C65 H11F 2.6803 no . .
C65 H11G 2.8390 no . .
C65 H14E 2.6650 no . .
C65 H14F 3.3205 no . .
C65 H78 2.7408 no . .
C65 H145 2.6376 no . .
C65 H178 3.2505 no . .
C66 H16A 3.5707 no . .
C66 H16B 3.1864 no . .
C66 H86A 3.2466 no . .
C66 H86B 2.6261 no . .
C66 H109 3.0054 no . .
C66 H151 2.8550 no . .
C66 H188 3.2072 no . .
C67 H95A 3.0388 no . .
C67 H95B 2.6985 no . .
C67 H130 3.2545 no . .
C67 H158 3.2648 no . .
C67 H191 3.2594 no . .
C68 H86A 3.1074 no . .
C68 H188 2.8603 no . .
C68 H220 2.5994 no . .
C69 H14A 2.7181 no . .
C69 H14B 2.7717 no . .
C69 H51A 2.6685 no . .
C69 H51B 3.3193 no . .
C69 H122 3.2622 no . .
C69 H205 2.7389 no . .
C69 H208 2.6388 no . .
C70 H11E 2.6538 no . .
C70 H88 3.2921 no . .
C70 H95A 3.2992 no . .
C71 H12B 3.0638 no . .
C71 H13A 3.2612 no . .
C71 H13B 2.6489 no . .
C71 H92 3.2022 no . .
C71 H124 2.9578 no . .
C71 H165 3.0358 no . .
C72 H14G 3.5090 no . .
C72 H14H 3.3687 no . .
C72 H160 3.5538 no . .
C73 H11E 3.1541 no . .
C73 H59 2.9249 no . .
C73 H76A 3.2385 no . .
C73 H76B 2.6172 no . .
C73 H130 3.0075 no . .
C73 H191 3.2028 no . .
C74 H11G 3.5885 no . .
C74 H18C 2.8188 no . .
C74 H18D 2.6372 no . .
C74 H21A 2.7451 no . .
C74 H21B 2.7100 no . .
C75 H14G 2.9147 no . .
C75 H14H 3.1402 no . .
C75 H18A 3.3935 no . .
C75 H18B 2.7748 no . .
C75 H116 3.2644 no . .
C75 H160 3.4227 no . .
C76 H11E 3.0187 no . .
C76 H59 2.6636 no . .
C76 H95A 2.9780 no . .
C76 H130 2.7018 no . .
C77 H19D 2.9604 no . .
C77 H55 2.6830 no . .
C77 H80B 3.0768 no . .
C77 H187 2.6889 no . .
C78 H10A 2.7128 no . .
C78 H10B 2.9300 no . .
C78 H14E 3.0395 no . .
C78 H145 3.2337 no . .
C78 H216 3.2632 no . .
C79 H88 3.2606 no . .
C80 H20A 3.1656 no . .
C80 H20B 3.1830 no . .
C80 H20C 2.5191 no . .
C80 H157 3.4245 no . .
C81 H19D 3.0693 no . .
C81 H23G 2.6216 no . .
C81 H23H 2.6254 no . .
C81 H23I 3.2024 no . .
C81 H55 3.2504 no . .
C81 H77A 2.5803 no . .
C81 H77B 3.1822 no . .
C81 H80B 2.9806 no . .
C82 H16C 2.6376 no . .
C82 H16D 2.6224 no . .
C82 H16E 3.2036 no . .
C82 H109 3.2587 no . .
C84 H17D 2.9234 no . .
C84 H17E 2.6297 no . .
C85 H11F 3.2590 no . .
C85 H11G 3.2761 no . .
C85 H14E 3.1979 no . .
C85 H14F 2.5759 no . .
C85 H119 3.2070 no . .
C85 H145 3.1052 no . .
C85 H152 3.1093 no . .
C86 H16B 3.1117 no . .
C86 H68A 2.9617 no . .
C86 H109 2.6368 no . .
C86 H151 2.9822 no . .
C87 H13F 2.9988 no . .
C87 H17E 3.0798 no . .
C87 H172 2.9287 no . .
C87 H233 2.6409 no . .
C88 H18J 3.3475 no . .
C88 H19F 2.7217 no . .
C88 H19G 2.7621 no . .
C88 H19I 2.7343 no . .
C88 H19J 2.7465 no . .
C91 H14G 2.9056 no . .
C91 H14H 2.6504 no . .
C91 H56A 2.6368 no . .
C91 H56B 3.2861 no . .
C91 H72 3.2723 no . .
C91 H116 2.6877 no . .
C91 H160 2.6947 no . .
C92 H12A 2.7184 no . .
C92 H12B 3.1613 no . .
C92 H14I 3.3584 no . .
C92 H14J 2.7450 no . .
C92 H165 3.4465 no . .
C92 H218 3.2243 no . .
C93 H16B 3.5257 no . .
C93 H16C 2.7971 no . .
C93 H16D 2.7165 no . .
C93 H22A 2.7236 no . .
C93 H22B 2.7145 no . .
C93 H22K 3.5609 no . .
C94 H17D 2.7280 no . .
C94 H17E 2.7723 no . .
C94 H87A 2.6524 no . .
C94 H87B 3.2988 no . .
C94 H172 2.6563 no . .
C94 H190 3.2534 no . .
C94 H212 2.7199 no . .
C95 H67 2.6806 no . .
C95 H76A 3.0675 no . .
C95 H191 2.9194 no . .
C96 H13F 3.3487 no . .
C96 H13G 2.7040 no . .
C96 H17D 2.6712 no . .
C96 H17E 3.3777 no . .
C96 H172 3.1768 no . .
C96 H212 3.4974 no . .
C97 H13F 3.0251 no . .
C97 H15A 2.6247 no . .
C97 H15B 2.6289 no . .
C97 H15C 3.2005 no . .
C97 H17E 2.8371 no . .
C97 H87A 2.6096 no . .
C97 H87B 3.2314 no . .
C97 H233 3.2378 no . .
C98 H13F 2.7443 no . .
C98 H13G 2.7007 no . .
C99 H11A 2.6442 no . .
C99 H11B 2.6380 no . .
C99 H11C 3.2092 no . .
C99 H14B 3.2764 no . .
C99 H14C 2.8766 no . .
C99 H51A 2.6181 no . .
C99 H51B 3.2232 no . .
C99 H58 3.2448 no . .
C100 H161 3.2548 no . .
C101 H14H 2.9402 no . .
C101 H56A 3.3177 no . .
C101 H56B 2.7600 no . .
C102 H12B 2.7052 no . .
C102 H14I 3.1481 no . .
C102 H135 3.2883 no . .
C103 H14C 2.7381 no . .
C103 H14D 2.7618 no . .
C103 H51A 2.6552 no . .
C103 H123 3.2693 no . .
C103 H171 2.9205 no . .
C103 H228 3.2782 no . .
C105 H14E 3.3083 no . .
C105 H78 2.5633 no . .
C105 H119 2.8687 no . .
C106 H18A 2.5859 no . .
C106 H18B 2.8397 no . .
C107 H55 2.9808 no . .
C107 H77A 3.2126 no . .
C107 H77B 2.5792 no . .
C107 H80A 3.4506 no . .
C107 H80B 3.2927 no . .
C107 H157 3.2040 no . .
C107 H187 3.0039 no . .
C108 H12A 2.8008 no . .
C108 H12B 2.6743 no . .
C108 H13A 2.6351 no . .
C108 H13B 3.2786 no . .
C108 H165 2.7025 no . .
C108 H176 3.2514 no . .
C108 H218 2.6962 no . .
C109 H16B 3.0733 no . .
C109 H86A 3.2966 no . .
C109 H86B 2.6813 no . .
C110 H14C 3.5967 no . .
C110 H19 2.4843 no . .
C111 H229 3.2314 no . .
C112 H18I 3.1978 no . .
C112 H18J 3.1737 no . .
C112 H18K 2.5405 no . .
C112 H191 3.5065 no . .
C113 H18A 2.7122 no . .
C113 H18B 2.7277 no . .
C113 H56A 2.7939 no . .
C113 H75 2.8760 no . .
C113 H200 3.2664 no . .
C113 H214 3.2797 no . .
C114 H19A 3.1919 no . .
C114 H19B 3.1908 no . .
C114 H19C 2.5438 no . .
C114 H119 3.3888 no . .
C115 H13C 2.6277 no . .
C115 H13D 2.6299 no . .
C115 H13E 3.2037 no . .
C115 H55 3.2659 no . .
C116 H18A 3.0897 no . .
C116 H18B 2.6786 no . .
C116 H75 3.2615 no . .
C116 H160 3.2482 no . .
C116 H197 3.2702 no . .
C117 H10A 2.8478 no . .
C117 H11G 3.1530 no . .
C117 H14E 2.5910 no . .
C117 H14F 3.2034 no . .
C117 H18C 2.6223 no . .
C117 H18D 2.6306 no . .
C117 H18E 3.2015 no . .
C117 H152 3.2402 no . .
C118 H16A 2.7717 no . .
C118 H16B 2.7328 no . .
C118 H86A 2.6381 no . .
C118 H86B 3.2853 no . .
C118 H151 2.6536 no . .
C118 H220 2.7480 no . .
C118 H223 3.2421 no . .
C119 H10A 3.3425 no . .
C119 H10B 2.7017 no . .
C119 H11F 2.5680 no . .
C119 H11G 3.4277 no . .
C119 H145 2.6841 no . .
C120 H76A 2.8125 no . .
C120 H95A 2.6825 no . .
C120 H95B 2.7410 no . .
C120 H139 3.2735 no . .
C120 H191 2.8728 no . .
C120 H211 3.2678 no . .
C121 H23D 3.1788 no . .
C121 H23E 3.1604 no . .
C121 H23F 2.5202 no . .
C121 H92 3.3596 no . .
C122 H14A 2.9988 no . .
C122 H14B 3.4980 no . .
C122 H208 2.9352 no . .
C123 H228 3.2256 no . .
C124 H12B 3.0306 no . .
C124 H13A 3.3053 no . .
C124 H13B 2.7079 no . .
C125 H13A 2.8700 no . .
C125 H14I 2.7761 no . .
C125 H14J 2.7342 no . .
C125 H92 2.8467 no . .
C125 H198 3.2633 no . .
C125 H206 3.2723 no . .
C126 H14A 3.3637 no . .
C126 H14B 3.1417 no . .
C126 H51A 3.1988 no . .
C126 H51B 2.5696 no . .
C126 H58 3.0894 no . .
C126 H171 3.2012 no . .
C126 H208 3.1477 no . .
C127 H16B 2.6961 no . .
C127 H68A 3.2021 no . .
C127 H93 3.2736 no . .
C128 H14B 2.7991 no . .
C128 H14C 3.0171 no . .
C128 H19 3.2888 no . .
C129 H17F 2.5759 no . .
C129 H17G 2.6655 no . .
C129 H17H 3.1957 no . .
C129 H58 3.2589 no . .
C130 H67 3.2535 no . .
C130 H76A 2.7929 no . .
C130 H76B 3.2727 no . .
C130 H158 3.2649 no . .
C131 H12B 3.1012 no . .
C131 H13A 2.5906 no . .
C131 H13B 3.2003 no . .
C131 H14I 3.0318 no . .
C131 H20D 2.6207 no . .
C131 H20E 2.6257 no . .
C131 H20F 3.1981 no . .
C131 H124 3.2531 no . .
C133 H12B 3.0730 no . .
C133 H14I 2.8860 no . .
C133 H124 2.6567 no . .
C133 H165 2.7231 no . .
C134 H68A 2.7214 no . .
C134 H68B 2.7391 no . .
C134 H86A 2.7767 no . .
C134 H188 2.8967 no . .
C134 H189 3.2713 no . .
C134 H215 3.2777 no . .
C135 H20D 2.6991 no . .
C135 H20E 2.7454 no . .
C135 H20G 2.7425 no . .
C135 H20H 2.7502 no . .
C135 H23E 3.2505 no . .
C136 H156 2.4875 no . .
C137 H87A 3.1395 no . .
C137 H96 2.8588 no . .
C137 H212 2.6138 no . .
C138 H20G 2.6333 no . .
C138 H20H 2.6223 no . .
C138 H20I 3.2021 no . .
C138 H23E 3.4536 no . .
C138 H124 3.2721 no . .
C139 H211 3.2431 no . .
C140 H15A 2.6943 no . .
C140 H15B 2.7602 no . .
C140 H17E 3.3603 no . .
C140 H18F 2.6486 no . .
C140 H18G 2.8125 no . .
C140 H84B 3.5091 no . .
C141 H13F 2.7191 no . .
C141 H13G 2.7570 no . .
C141 H87A 2.7993 no . .
C141 H96 2.8771 no . .
C141 H194 3.2697 no . .
C141 H217 3.2601 no . .
C142 H23A 3.1744 no . .
C142 H23B 3.1824 no . .
C142 H23C 2.5304 no . .
C142 H171 3.3380 no . .
C143 H19D 2.7060 no . .
C143 H19E 2.7262 no . .
C143 H77A 2.8022 no . .
C143 H111 3.2632 no . .
C143 H157 2.8785 no . .
C143 H229 3.2666 no . .
C145 H14E 3.2213 no . .
C145 H78 3.2371 no . .
C145 H119 3.3220 no . .
C145 H216 3.2571 no . .
C146 H51A 3.3050 no . .
C146 H171 2.8525 no . .
C146 H205 2.5703 no . .
C147 H10A 3.0291 no . .
C147 H11G 3.2331 no . .
C147 H152 2.6411 no . .
C148 H22D 3.1965 no . .
C148 H22E 3.1631 no . .
C148 H22F 2.5378 no . .
C148 H75 3.4500 no . .
C149 H13A 3.0467 no . .
C149 H92 2.8812 no . .
C149 H218 2.7357 no . .
C150 H168 3.2354 no . .
C151 H86A 2.9844 no . .
C151 H86B 3.4254 no . .
C151 H186 3.2535 no . .
C151 H220 3.2389 no . .
C152 H11G 2.8079 no . .
C152 H14E 3.2935 no . .
C152 H14F 2.6897 no . .
C154 H11G 3.2779 no . .
C154 H74 3.2583 no . .
C155 H10A 2.7811 no . .
C155 H10B 2.6227 no . .
C156 H13C 2.7301 no . .
C156 H13D 2.7327 no . .
C156 H23G 2.6808 no . .
C156 H23H 2.7643 no . .
C156 H80B 3.5403 no . .
C157 H19D 3.3732 no . .
C157 H19E 2.7447 no . .
C157 H80A 2.6675 no . .
C157 H80B 3.4048 no . .
C157 H187 3.4252 no . .
C157 H202 3.2562 no . .
C158 H67 3.2610 no . .
C158 H130 3.2600 no . .
C159 H13F 3.1981 no . .
C159 H140 2.4852 no . .
C160 H56A 2.7527 no . .
C160 H56B 3.3126 no . .
C160 H116 3.2531 no . .
C160 H197 3.2575 no . .
C161 H17A 2.7122 no . .
C161 H17B 2.7443 no . .
C161 H22E 3.4088 no . .
C161 H22G 2.6584 no . .
C161 H22H 2.7872 no . .
C162 H77A 2.6466 no . .
C162 H77B 3.2931 no . .
C162 H80A 2.7054 no . .
C162 H80B 2.7801 no . .
C162 H183 3.2445 no . .
C162 H187 2.7059 no . .
C162 H202 2.6899 no . .
C163 H14H 3.0305 no . .
C163 H56A 3.2123 no . .
C163 H56B 2.5885 no . .
C163 H75 3.2107 no . .
C163 H101 2.9022 no . .
C163 H160 3.0022 no . .
C164 H22J 3.1860 no . .
C164 H22K 3.1867 no . .
C164 H22L 2.5390 no . .
C164 H188 3.3704 no . .
C165 H13A 2.8722 no . .
C165 H13B 3.3500 no . .
C165 H218 3.2422 no . .
C165 H219 3.2433 no . .
C166 H16B 2.9750 no . .
C166 H22A 2.6197 no . .
C166 H22B 2.6263 no . .
C166 H22C 3.1941 no . .
C166 H68A 3.0445 no . .
C166 H86A 2.6190 no . .
C166 H86B 3.2271 no . .
C166 H109 3.2397 no . .
C167 H11D 3.3861 no . .
C167 H11E 3.5389 no . .
C167 H130 3.5485 no . .
C168 H150 3.2359 no . .
C169 H93 2.5174 no . .
C170 H11D 2.8379 no . .
C170 H11E 2.7036 no . .
C170 H67 2.6946 no . .
C170 H76A 2.6328 no . .
C170 H76B 3.2703 no . .
C170 H130 2.6967 no . .
C170 H167 3.2552 no . .
C171 H14A 2.5715 no . .
C171 H14B 3.2957 no . .
C171 H14C 3.3342 no . .
C171 H14D 2.7048 no . .
C171 H208 2.6317 no . .
C172 H87A 2.9496 no . .
C172 H87B 3.4286 no . .
C172 H212 3.2262 no . .
C172 H213 3.2502 no . .
C173 H161 2.4891 no . .
C175 H84A 3.1956 no . .
C175 H84B 3.1891 no . .
C175 H84C 2.5453 no . .
C175 H96 3.4033 no . .
C176 H12A 3.2582 no . .
C176 H12B 3.3728 no . .
C176 H165 3.5929 no . .
C177 H19 2.4907 no . .
C178 H11F 2.9217 no . .
C178 H145 2.9694 no . .
C179 H95A 2.6440 no . .
C179 H95B 2.7777 no . .
C180 H56A 3.0930 no . .
C180 H75 2.9219 no . .
C180 H116 2.6894 no . .
C181 H74 2.4864 no . .
C182 H14C 2.7404 no . .
C182 H14D 2.6876 no . .
C183 H80A 3.1294 no . .
C183 H187 3.5552 no . .
C184 H140 2.4818 no . .
C185 H11D 2.8893 no . .
C185 H11E 2.6426 no . .
C186 H151 3.2459 no . .
C186 H220 3.2484 no . .
C187 H77A 2.7435 no . .
C187 H77B 3.3436 no . .
C187 H202 3.2428 no . .
C187 H226 3.2419 no . .
C188 H16A 2.6908 no . .
C188 H16B 3.2759 no . .
C188 H68A 3.3503 no . .
C188 H68B 2.7199 no . .
C188 H151 3.1487 no . .
C188 H220 3.5947 no . .
C189 H215 3.2219 no . .
C190 H17D 3.1472 no . .
C190 H172 3.2591 no . .
C191 H11D 2.8650 no . .
C191 H11E 3.3045 no . .
C191 H67 3.2615 no . .
C191 H95A 3.3861 no . .
C191 H95B 2.7443 no . .
C191 H130 3.4112 no . .
C192 H11F 2.8914 no . .
C192 H11G 2.6526 no . .
C193 H77A 3.1245 no . .
C193 H157 2.8963 no . .
C193 H202 2.6918 no . .
C194 H217 3.2220 no . .
C195 H88 2.5094 no . .
C196 H88 2.4937 no . .
C196 H95A 3.5387 no . .
C197 H116 3.2644 no . .
C197 H160 3.2513 no . .
C198 H206 3.2335 no . .
C199 H19D 2.7606 no . .
C199 H19E 2.6868 no . .
C200 H214 3.2372 no . .
C201 H80A 2.8398 no . .
C201 H80B 2.6560 no . .
C202 H19D 3.0833 no . .
C202 H19E 2.6900 no . .
C202 H157 3.2656 no . .
C202 H187 3.2416 no . .
C202 H226 3.2634 no . .
C203 H14I 2.6499 no . .
C203 H14J 2.7739 no . .
C203 H20E 3.5590 no . .
C204 H14I 3.2892 no . .
C204 H135 2.4801 no . .
C205 H14C 2.7123 no . .
C205 H14D 2.9343 no . .
C205 H51A 2.9793 no . .
C205 H208 3.2363 no . .
C205 H222 3.2522 no . .
C206 H198 3.2315 no . .
C207 H135 2.5070 no . .
C208 H51A 3.2974 no . .
C208 H171 3.2741 no . .
C208 H205 3.2387 no . .
C208 H222 3.2543 no . .
C209 H68A 2.6874 no . .
C209 H68B 2.7263 no . .
C210 H74 2.4884 no . .
C211 H139 3.2440 no . .
C212 H13F 2.9585 no . .
C212 H13G 2.7377 no . .
C212 H96 3.4552 no . .
C212 H172 3.2212 no . .
C212 H213 3.2584 no . .
C213 H172 3.2438 no . .
C213 H212 3.2471 no . .
C214 H200 3.2350 no . .
C215 H189 3.2216 no . .
C216 H78 3.2546 no . .
C216 H145 3.2502 no . .
C217 H194 3.2209 no . .
C218 H14I 3.1999 no . .
C218 H14J 2.7081 no . .
C218 H92 3.2033 no . .
C218 H165 3.2414 no . .
C218 H219 3.2508 no . .
C219 H165 3.2375 no . .
C219 H218 3.2474 no . .
C220 H68A 2.9367 no . .
C220 H68B 2.7205 no . .
C220 H151 3.2386 no . .
C220 H186 3.2562 no . .
C220 H188 3.5497 no . .
C221 H68A 3.3411 no . .
C221 H93 2.4658 no . .
C222 H205 3.2468 no . .
C222 H208 3.2468 no . .
C223 H16A 3.2006 no . .
C223 H16B 3.5211 no . .
C223 H151 3.2320 no . .
C224 H14G 2.8309 no . .
C224 H14H 2.6877 no . .
C225 H18A 3.4854 no . .
C225 H161 2.4760 no . .
C226 H187 3.2373 no . .
C226 H202 3.2574 no . .
C227 H16A 2.8710 no . .
C227 H16B 2.6636 no . .
C228 H123 3.2232 no . .
C229 H111 3.2298 no . .
C230 H14A 2.9078 no . .
C230 H14B 2.6208 no . .
C231 H12A 2.8775 no . .
C231 H12B 2.6216 no . .
C232 H19D 3.3553 no . .
C232 H156 2.4791 no . .
C233 H17E 2.9706 no . .
C233 H87A 3.2990 no . .
C233 H87B 2.6969 no . .
H10A H11F 2.8441 no . .
H10A H11G 2.2974 no . .
H10A H14E 2.9293 no . .
H10A H78 2.1569 no . .
H10B H11F 2.4260 no . .
H10B H11G 2.8439 no . .
H10B H78 2.4865 no . .
H10B H119 2.7413 no . .
H11A H19 2.4055 no . .
H11B H14C 3.5386 no . .
H11B H19 2.1535 no . .
H11C H19 3.4494 no . .
H11C H205 3.4440 no . .
H11D H18I 3.3099 no . .
H11D H18K 2.7352 no . .
H11D H95A 2.8520 no . .
H11D H95B 2.3147 no . .
H11D H191 3.0828 no . .
H11E H18I 3.4488 no . .
H11E H18J 3.1218 no . .
H11E H18K 2.3438 no . .
H11E H59 3.3053 no . .
H11E H76A 3.4318 no . .
H11E H95A 2.4240 no . .
H11E H95B 2.8525 no . .
H11F H19A 3.2948 no . .
H11F H19C 2.7434 no . .
H11F H119 2.8810 no . .
H11F H178 3.4360 no . .
H11G H19A 3.4472 no . .
H11G H19B 3.1497 no . .
H11G H19C 2.3465 no . .
H11G H152 3.1311 no . .
H12A H14I 2.8578 no . .
H12A H14J 2.3238 no . .
H12A H23D 3.2925 no . .
H12A H23F 2.7255 no . .
H12A H92 2.8910 no . .
H12B H13A 3.5221 no . .
H12B H14I 2.4251 no . .
H12B H14J 2.8578 no . .
H12B H23D 3.4249 no . .
H12B H23E 3.1082 no . .
H12B H23F 2.3136 no . .
H12B H124 3.3472 no . .
H13A H14I 2.5699 no . .
H13A H124 3.5856 no . .
H13A H165 2.5769 no . .
H13B H124 2.6131 no . .
H13B H165 2.6239 no . .
H13C H156 2.2654 no . .
H13D H156 2.2837 no . .
H13E H156 3.4582 no . .
H13F H15B 3.0805 no . .
H13F H15C 3.3481 no . .
H13F H17D 2.8629 no . .
H13F H17E 2.3579 no . .
H13F H87A 2.7125 no . .
H13F H212 2.6435 no . .
H13G H17D 2.3933 no . .
H13G H17E 2.8629 no . .
H13G H96 2.7201 no . .
H13G H212 2.1472 no . .
H14A H14C 2.8647 no . .
H14A H14D 2.3994 no . .
H14A H23A 3.2986 no . .
H14A H23C 2.7811 no . .
H14A H122 3.5165 no . .
H14A H171 2.8220 no . .
H14B H14C 2.3565 no . .
H14B H14D 2.8648 no . .
H14B H23A 3.4032 no . .
H14B H23B 3.1404 no . .
H14B H23C 2.2955 no . .
H14B H58 3.1481 no . .
H14C H51A 2.9198 no . .
H14C H205 2.1467 no . .
H14D H171 2.7397 no . .
H14D H205 2.5220 no . .
H14E H78 3.2546 no . .
H14E H145 3.5426 no . .
H14E H152 3.5693 no . .
H14F H152 2.5767 no . .
H14G H18A 2.8494 no . .
H14G H18B 2.2809 no . .
H14G H22D 3.2728 no . .
H14G H22F 2.6395 no . .
H14G H75 3.0674 no . .
H14H H18A 2.4865 no . .
H14H H18B 2.8497 no . .
H14H H22D 3.5107 no . .
H14H H22E 3.1301 no . .
H14H H22F 2.4287 no . .
H14H H56A 3.5800 no . .
H14H H101 3.1109 no . .
H14I H20E 3.2492 no . .
H14I H20F 3.4184 no . .
H14I H218 3.0238 no . .
H14J H92 2.7824 no . .
H14J H218 2.1443 no . .
H15A H140 2.2057 no . .
H15B H84B 3.5807 no . .
H15B H140 2.3389 no . .
H15C H140 3.4539 no . .
H16A H22J 3.2767 no . .
H16A H22L 2.7131 no . .
H16A H68A 2.8647 no . .
H16A H68B 2.3617 no . .
H16A H188 2.8867 no . .
H16B H22J 3.4619 no . .
H16B H22K 3.1530 no . .
H16B H22L 2.3668 no . .
H16B H68A 2.3927 no . .
H16B H68B 2.8647 no . .
H16B H86A 3.5484 no . .
H16B H109 3.4656 no . .
H16C H22K 3.1578 no . .
H16C H93 2.3793 no . .
H16D H93 2.2355 no . .
H16E H93 3.4870 no . .
H17A H22E 3.5390 no . .
H17A H161 2.2411 no . .
H17B H161 2.3096 no . .
H17C H161 3.4593 no . .
H17D H84A 3.3256 no . .
H17D H84C 2.7932 no . .
H17D H96 2.9141 no . .
H17E H84A 3.4185 no . .
H17E H84B 3.1392 no . .
H17E H84C 2.3092 no . .
H17E H87A 3.5135 no . .
H17E H233 3.3998 no . .
H17F H19 2.2260 no . .
H17G H19 2.3287 no . .
H17H H19 3.4602 no . .
H18A H22H 3.3373 no . .
H18A H56A 2.6434 no . .
H18A H116 2.9259 no . .
H18B H75 2.8123 no . .
H18B H116 2.1136 no . .
H18C H74 2.4654 no . .
H18D H74 2.1002 no . .
H18E H74 3.4434 no . .
H18E H78 3.5161 no . .
H18F H84B 3.1016 no . .
H18F H140 2.1767 no . .
H18G H140 2.3628 no . .
H18H H140 3.4486 no . .
H18J H19F 3.4249 no . .
H18J H88 3.3837 no . .
H19D H23H 3.2150 no . .
H19D H23I 3.5364 no . .
H19D H77A 2.6881 no . .
H19D H80A 2.8648 no . .
H19D H80B 2.3490 no . .
H19D H202 2.9210 no . .
H19E H80A 2.4088 no . .
H19E H80B 2.8646 no . .
H19E H157 2.7764 no . .
H19E H202 2.1240 no . .
H19F H88 2.2516 no . .
H19G H88 2.3430 no . .
H19H H88 3.4798 no . .
H19I H88 2.2686 no . .
H19J H88 2.2982 no . .
H19J H95A 3.5305 no . .
H19K H88 3.4651 no . .
H20A H80A 3.2349 no . .
H20A H80B 3.4502 no . .
H20B H80B 3.1536 no . .
H20C H80A 2.6742 no . .
H20C H80B 2.3531 no . .
H20D H135 2.2216 no . .
H20E H23E 3.5947 no . .
H20E H135 2.3099 no . .
H20F H135 3.4494 no . .
H20G H23E 3.2119 no . .
H20G H135 2.2784 no . .
H20H H135 2.3138 no . .
H20I H135 3.4783 no . .
H21A H74 2.3233 no . .
H21B H74 2.2284 no . .
H21C H74 3.4583 no . .
H22A H93 2.2731 no . .
H22B H68A 3.3283 no . .
H22B H93 2.2375 no . .
H22C H68A 3.4622 no . .
H22C H93 3.4366 no . .
H22G H161 2.1372 no . .
H22H H161 2.3950 no . .
H22I H161 3.4397 no . .
H22K H93 3.5060 no . .
H23E H135 3.2776 no . .
H23G H156 2.1805 no . .
H23H H156 2.3533 no . .
H23I H156 3.4465 no . .
H51A H58 3.5702 no . .
H51A H205 3.1530 no . .
H51B H58 2.5726 no . .
H55 H77B 2.6716 no . .
H55 H80B 3.2031 no . .
H56A H160 2.4931 no . .
H56B H101 2.7058 no . .
H56B H160 2.6047 no . .
H59 H76A 3.5950 no . .
H59 H76B 2.6544 no . .
H67 H95A 2.8683 no . .
H67 H95B 2.1270 no . .
H67 H191 3.0913 no . .
H67 H211 2.3322 no . .
H68A H86A 2.6608 no . .
H68A H220 2.5977 no . .
H68B H188 2.7404 no . .
H68B H220 2.1373 no . .
H72 H75 2.4224 no . .
H75 H116 3.1004 no . .
H76A H95A 2.6291 no . .
H76A H130 2.5585 no . .
H76B H130 2.5782 no . .
H77A H80B 3.5249 no . .
H77A H187 2.4777 no . .
H77B H187 2.6362 no . .
H78 H150 2.3404 no . .
H80A H157 2.9222 no . .
H84B H140 3.4276 no . .
H86A H109 3.5625 no . .
H86A H151 2.9270 no . .
H86B H109 2.5548 no . .
H86B H151 2.9020 no . .
H87A H172 2.8478 no . .
H87A H233 3.5643 no . .
H87B H172 2.8635 no . .
H87B H233 2.5667 no . .
H92 H176 2.4037 no . .
H92 H218 3.0375 no . .
H95B H191 2.7788 no . .
H96 H190 2.4155 no . .
H96 H212 3.4370 no . .
H111 H187 2.3176 no . .
H111 H226 2.3044 no . .
H116 H200 2.3389 no . .
H119 H145 3.0960 no . .
H119 H178 2.3998 no . .
H122 H171 2.4163 no . .
H122 H208 3.4837 no . .
H123 H205 2.3409 no . .
H123 H222 2.2968 no . .
H130 H139 2.3430 no . .
H139 H158 2.3198 no . .
H145 H168 2.3205 no . .
H145 H178 3.5467 no . .
H150 H216 2.3163 no . .
H151 H189 2.3317 no . .
H157 H183 2.3815 no . .
H157 H202 3.0863 no . .
H158 H211 2.3415 no . .
H160 H214 2.3272 no . .
H165 H206 2.3330 no . .
H167 H191 2.4081 no . .
H168 H216 2.3435 no . .
H171 H208 3.0208 no . .
H172 H194 2.3191 no . .
H186 H189 2.3175 no . .
H186 H215 2.3134 no . .
H188 H220 3.5672 no . .
H188 H223 2.3912 no . .
H194 H213 2.3364 no . .
H197 H200 2.3189 no . .
H197 H214 2.3375 no . .
H198 H218 2.3290 no . .
H198 H219 2.3267 no . .
H202 H229 2.3433 no . .
H206 H219 2.3116 no . .
H208 H228 2.3461 no . .
H212 H217 2.3414 no . .
H213 H217 2.3065 no . .
H215 H220 2.3399 no . .
H222 H228 2.3288 no . .
H226 H229 2.3400 no . .
Br1 H15A 3.4533 no . 2_576
Br1 H17D 3.3526 no . 1_655
Br1 H21B 3.4848 no . 3_755
Br1 H84A 2.9512 no . 1_655
Br1 H111 2.9220 no . .
Br2 H20A 3.2700 no . 4_775
Br2 H80A 3.0787 no . 4_775
Br2 H168 3.2831 no . 2_566
Br3 H17B 3.4220 no . 2_466
Br3 H20H 3.5324 no . 4_674
Br3 H22D 3.5867 no . 1_455
Br3 H22G 3.5011 no . 2_466
Br3 H186 3.4871 no . 1_455
Br3 H189 3.0771 no . 1_455
Br4 H19G 3.0205 no . 1_455
Br4 H22J 3.2458 no . 4_675
Br4 H206 3.2668 no . 1_455
Br5 H11D 3.2943 no . 3_745
Br5 H13D 3.3702 no . 3_845
Br5 H18I 3.3096 no . 3_745
Br5 H22A 3.4061 no . 3_745
Br5 H194 2.9453 no . 3_745
Br5 H213 3.5773 no . 3_745
Br6 H18G 3.2721 no . 4_674
Br6 H21B 3.5397 no . .
Br6 H139 3.1995 no . 4_674
Br6 H158 3.5897 no . 4_674
Br7 H16D 3.2541 no . 4_675
Br7 H23A 3.4302 no . 4_675
Br7 H23G 3.4311 no . 4_775
Br7 H197 3.4988 no . 4_675
Br7 H214 3.1651 no . 4_675
Br8 H11F 3.2740 no . 3_855
Br8 H17B 3.5315 no . 4_774
Br8 H19A 3.2692 no . 3_855
Br8 H228 3.5116 no . 4_774
O9 H14G 2.8793 no . 1_455
O9 H14H 3.2667 no . 1_455
O9 H22F 2.7757 no . 1_455
O9 H186 2.7552 no . 1_455
O10 H11C 3.1647 no . 2_566
O10 H13E 2.5239 no . 3_845
O10 H16C 2.6345 no . 3_745
O10 H22J 3.4933 no . 3_745
O10 H22K 2.4385 no . 3_745
O12 H17A 2.5232 no . 2_466
O12 H20I 2.9692 no . 4_674
O12 H22D 3.4895 no . 2_466
O12 H22E 2.7670 no . 2_466
O12 H150 3.0642 no . .
O12 H216 2.6526 no . .
O14 H157 3.2974 no . 3_745
O14 H183 3.3941 no . 3_745
O14 H200 3.3574 no . .
O15 H14A 3.0495 no . 4_675
O15 H14B 3.5616 no . 4_675
O15 H23C 2.9914 no . 4_675
O15 H197 2.9901 no . 4_675
O15 H214 3.3996 no . 4_675
O18 H20C 3.5824 no . 4_775
O18 H80A 3.0934 no . 4_775
O18 H216 2.8996 no . 2_566
O20 H172 3.5724 no . 1_655
O20 H190 3.5247 no . 1_655
O21 H11F 2.8776 no . 3_855
O21 H11G 3.4763 no . 3_855
O21 H19C 3.1751 no . 3_855
O21 H222 2.9391 no . 4_774
O22 H145 2.8002 no . 2_466
O22 H178 3.0225 no . 2_466
O22 H211 3.3979 no . .
O23 H17C 2.6099 no . 4_774
O23 H20E 2.8405 no . 2_576
O23 H20G 2.4394 no . 2_576
O23 H20H 3.5783 no . 2_576
O23 H23E 2.7339 no . 2_576
O23 H135 2.7835 no . 2_576
O24 H229 3.5527 no . .
O25 H18H 2.9628 no . 4_674
O25 H19B 2.4719 no . .
O25 H21A 2.6687 no . .
O25 H217 3.2433 no . 3_745
O26 H17H 3.2092 no . 1_655
O26 H18J 2.6347 no . .
O26 H19F 2.3348 no . .
O26 H19G 3.5246 no . .
O26 H19J 2.6949 no . .
O26 H88 2.5706 no . .
O27 H15B 2.8788 no . 2_576
O27 H18F 2.4794 no . 2_576
O27 H21C 2.8684 no . 3_755
O27 H84B 2.3100 no . 2_576
O27 H140 2.9307 no . 2_576
O28 H12A 3.5735 no . 2_476
O28 H14J 2.8315 no . 2_476
O28 H76A 3.5837 no . 2_476
O28 H76B 2.5697 no . 2_476
O28 H92 2.8267 no . 2_476
O28 H130 2.5927 no . 2_476
O28 H139 3.5834 no . 2_476
O28 H218 3.0187 no . 2_476
O29 H122 3.3578 no . .
O29 H208 2.8356 no . .
O30 H16A 3.0655 no . 4_675
O30 H16B 3.3974 no . 4_675
O30 H22L 2.8031 no . 4_675
O30 H206 3.1172 no . 1_455
O30 H219 2.8145 no . 1_455
O32 H18B 2.7580 no . .
O32 H86A 3.3692 no . .
O32 H86B 2.5092 no . .
O32 H116 2.7404 no . .
O32 H151 2.7361 no . .
O32 H189 3.4910 no . .
O35 H12A 3.4953 no . 4_674
O35 H23F 3.1489 no . 4_674
O35 H139 3.5085 no . 4_674
O35 H158 2.8754 no . 4_674
O37 H17D 2.7427 no . 1_655
O37 H17E 3.2431 no . 1_655
O37 H84C 2.9312 no . 1_655
O37 H111 3.2576 no . .
O37 H226 2.8761 no . .
O42 H17F 2.5301 no . .
O42 H19H 2.7603 no . 1_455
O42 H23B 2.4679 no . .
O42 H215 3.1833 no . 1_455
O48 H11D 2.7001 no . 3_745
O48 H11E 3.1780 no . 3_745
O48 H18K 2.9082 no . 3_745
O48 H213 3.0874 no . 3_745
O89 H10B 3.2161 no . .
O89 H51B 2.7495 no . 2_566
O89 H119 2.4309 no . .
O90 H13C 2.4268 no . 4_775
O90 H16E 2.9048 no . 4_675
O90 H20B 2.4716 no . 4_775
O90 H123 3.2298 no . .
O90 H156 3.5131 no . 4_775
O90 H222 2.8421 no . .
O104 H13A 3.5794 no . 4_774
O104 H13B 2.6824 no . 4_774
O104 H16A 3.4775 no . .
O104 H68B 2.8727 no . .
O104 H165 2.7655 no . 4_774
O104 H188 2.6919 no . .
O132 H67 2.9202 no . .
O132 H87A 3.2940 no . .
O132 H87B 2.4476 no . .
O132 H95B 2.9325 no . .
O132 H172 2.7418 no . .
O132 H194 3.5417 no . .
O144 H14D 3.0479 no . .
O144 H56B 3.1328 no . .
O144 H160 2.7004 no . .
O144 H171 2.5191 no . .
O144 H214 3.4216 no . .
O153 H14E 3.4798 no . 3_755
O153 H14F 2.5047 no . 3_755
O153 H19E 2.7875 no . .
O153 H157 2.9004 no . .
O153 H202 2.6685 no . .
O174 H13G 3.0938 no . 2_576
O174 H77A 3.5168 no . 2_476
O174 H77B 2.6221 no . 2_476
O174 H96 2.7204 no . 2_576
O174 H187 2.6469 no . 2_476
N39 H17H 3.5819 no . 1_655
N40 H21C 3.3912 no . 3_755
N40 H84B 3.5237 no . 2_576
N43 H20B 3.5773 no . 4_775
N44 H19H 3.3358 no . 1_455
N83 H18H 3.4981 no . 4_674
C17 H84C 3.2423 no . 1_655
C17 H226 3.3378 no . .
C19 H145 3.4589 no . 2_466
C19 H168 3.3013 no . 2_466
C33 H22L 3.2086 no . 4_675
C33 H219 3.4302 no . 1_455
C34 H20C 3.5990 no . 4_775
C34 H216 3.4685 no . 2_566
C34 H228 3.5706 no . .
C38 H22G 3.4837 no . 2_466
C46 H18K 3.3254 no . 3_745
C49 H16D 3.5846 no . 4_675
C49 H23A 3.3992 no . 4_675
C49 H23G 3.5696 no . 4_775
C49 H23H 3.5913 no . 4_775
C51 H119 3.0756 no . 2_466
C51 H178 3.5034 no . 2_466
C52 H19A 3.2347 no . 3_855
C52 H19C 3.4139 no . 3_855
C53 H18D 3.5294 no . .
C53 H18G 3.2230 no . 4_674
C54 H11B 3.1986 no . .
C54 H19G 3.1251 no . 1_455
C54 H22L 3.5416 no . 4_675
C55 H20D 3.5525 no . 2_576
C55 H20E 3.2124 no . 2_576
C55 H20F 3.5528 no . 2_576
C56 H19J 3.4349 no . .
C56 H171 3.0158 no . .
C56 H208 3.4799 no . .
C57 H20E 3.5739 no . 2_576
C58 H17A 3.5018 no . 2_466
C58 H22G 3.4521 no . 2_466
C58 H22H 3.1337 no . 2_466
C58 H161 3.5634 no . 2_466
C59 H15A 3.5417 no . 2_576
C59 H15B 3.0403 no . 2_576
C59 H15C 3.4410 no . 2_576
C59 H21B 3.5691 no . 3_755
C59 H21C 3.5677 no . 3_755
C60 H22I 3.5113 no . .
C61 H208 3.3505 no . .
C62 H208 3.0452 no . .
C62 H228 3.4409 no . .
C63 H19H 2.6970 no . 1_455
C63 H23B 3.1380 no . .
C63 H215 3.5472 no . 1_455
C64 H11B 3.5482 no . .
C64 H211 3.3831 no . .
C66 H18H 2.7907 no . 4_674
C66 H19B 3.0776 no . .
C66 H217 3.5340 no . 3_745
C67 H14D 3.5108 no . .
C67 H87A 3.2426 no . .
C67 H87B 3.4522 no . .
C67 H205 3.0719 no . .
C68 H19E 3.1847 no . .
C68 H202 3.0859 no . .
C71 H13C 3.5623 no . 4_775
C71 H16E 2.9532 no . 4_675
C71 H20B 2.9633 no . 4_775
C71 H123 3.4888 no . .
C72 H17H 2.7422 no . 1_655
C72 H18J 3.4980 no . .
C72 H19F 3.4297 no . .
C72 H229 3.4619 no . .
C73 H18F 3.3823 no . 2_576
C73 H21C 2.7162 no . 3_755
C73 H84B 2.7358 no . 2_576
C75 H17H 3.3717 no . 1_655
C75 H86A 3.2930 no . .
C76 H92 2.8458 no . .
C77 H20E 3.3613 no . 2_576
C77 H96 2.9649 no . 1_655
C78 H22I 3.2940 no . .
C78 H183 3.2838 no . 3_745
C79 H84A 3.2875 no . 1_655
C79 H84C 3.5086 no . 1_655
C82 H23F 3.4687 no . 4_674
C84 H130 3.1998 no . 2_476
C84 H219 3.1594 no . 1_455
C85 H11C 3.3305 no . 2_566
C85 H13E 2.7439 no . 3_845
C85 H22K 3.2922 no . 3_745
C86 H75 3.4599 no . .
C86 H116 3.2901 no . .
C87 H67 3.3900 no . .
C87 H191 3.4809 no . .
C92 H76A 2.8650 no . .
C92 H76B 3.4734 no . .
C92 H130 3.5349 no . .
C92 H139 3.5797 no . .
C95 H14D 3.2284 no . .
C96 H77A 2.8661 no . 1_455
C96 H77B 3.5909 no . 1_455
C96 H111 3.5078 no . 1_455
C96 H187 3.4836 no . 1_455
C97 H211 3.5376 no . .
C98 H76B 3.3815 no . 2_476
C98 H130 3.2462 no . 2_476
C99 H145 2.9935 no . 2_466
C100 H20A 3.5582 no . 4_775
C100 H20C 3.5015 no . 4_775
C101 H19J 3.3375 no . .
C102 H23H 3.4129 no . 4_775
C103 H178 3.5899 no . 2_466
C105 H18B 3.2884 no . .
C105 H116 3.2127 no . .
C106 H51B 3.5703 no . 2_566
C106 H119 3.5790 no . .
C107 H17C 2.7833 no . 4_774
C107 H20G 3.3517 no . 2_576
C107 H23E 3.2184 no . 2_576
C109 H18D 3.3022 no . .
C109 H18G 3.2046 no . 4_674
C109 H200 3.5094 no . .
C110 H22J 3.0526 no . 4_675
C110 H145 2.9155 no . 2_466
C110 H178 3.5762 no . 2_466
C110 H211 2.8256 no . .
C111 H18C 3.1837 no . 3_755
C111 H96 3.1796 no . 1_655
C111 H190 3.0973 no . 1_655
C112 H21C 3.3218 no . 3_755
C115 H19C 3.2152 no . 3_855
C115 H222 3.4197 no . 4_774
C116 H10A 3.5804 no . .
C116 H10B 3.4143 no . .
C116 H78 2.9958 no . .
C116 H86A 3.1908 no . .
C116 H86B 3.2631 no . .
C119 H51A 3.0043 no . 2_566
C119 H51B 3.4743 no . 2_566
C122 H20I 2.9718 no . 4_674
C122 H56A 3.0513 no . .
C122 H150 3.1568 no . .
C123 H19K 3.5273 no . .
C123 H176 2.9700 no . .
C123 H178 2.8509 no . 2_466
C124 H16D 3.5247 no . 4_675
C124 H23G 3.4744 no . 4_775
C124 H23H 2.9294 no . 4_775
C125 H223 3.4439 no . 4_775
C126 H20I 2.9321 no . 4_674
C126 H150 3.4426 no . .
C127 H200 3.3189 no . .
C128 H22H 3.4801 no . 2_466
C128 H145 3.5919 no . 2_466
C129 H22F 3.2388 no . 1_455
C129 H186 3.4703 no . 1_455
C130 H15A 3.3806 no . .
C130 H15C 3.5748 no . .
C130 H84A 3.5005 no . 2_576
C130 H92 2.8987 no . .
C130 H176 3.5078 no . .
C133 H188 2.9105 no . 4_775
C134 H75 3.2562 no . .
C136 H11F 3.5587 no . 3_855
C136 H152 3.5949 no . 3_855
C136 H222 3.2655 no . 4_774
C137 H14J 3.2048 no . 2_476
C137 H218 3.2330 no . 2_476
C138 H23A 3.5564 no . 4_675
C138 H23C 3.2332 no . 4_675
C139 H15A 2.9565 no . .
C139 H92 3.1941 no . .
C139 H176 3.3035 no . .
C141 H191 3.2898 no . .
C142 H20I 3.4239 no . 4_674
C143 H18C 3.4972 no . 3_755
C143 H190 3.4863 no . 1_655
C145 H11A 3.1130 no . 2_566
C145 H22I 3.2957 no . .
C146 H67 3.2830 no . .
C146 H95B 3.3978 no . .
C147 H157 3.0722 no . 3_745
C148 H17H 3.2608 no . 1_655
C149 H13G 3.1903 no . 2_576
C149 H212 3.3391 no . 2_576
C150 H22I 2.8882 no . .
C150 H122 3.1512 no . .
C150 H183 2.8049 no . 3_745
C151 H20D 3.4611 no . 4_774
C151 H75 3.0420 no . .
C152 H22B 3.0069 no . 3_745
C154 H22B 3.5495 no . 3_745
C155 H86B 3.2605 no . .
C155 H151 3.4066 no . .
C157 H14E 3.1155 no . 3_755
C158 H15A 3.3075 no . .
C158 H176 3.4190 no . .
C159 H59 2.9700 no . 2_476
C159 H198 3.2313 no . 2_476
C160 H18I 3.5270 no . .
C160 H22A 3.3614 no . .
C160 H122 3.1947 no . .
C160 H171 3.0187 no . .
C161 H228 3.3305 no . .
C163 H17H 2.9071 no . 1_655
C163 H18J 2.9867 no . .
C163 H19F 3.1324 no . .
C164 H18H 3.3188 no . 4_674
C165 H19I 3.5330 no . .
C165 H188 3.0714 no . 4_775
C165 H223 3.2569 no . 4_775
C166 H200 3.5895 no . .
C167 H21C 2.8338 no . 3_755
C167 H84B 3.4332 no . 2_576
C167 H198 3.5344 no . 2_476
C168 H22F 3.5907 no . 2_466
C168 H22I 2.9160 no . .
C169 H13C 3.5137 no . 1_455
C169 H13E 3.5658 no . 1_455
C169 H158 3.3779 no . 4_674
C171 H56A 2.9381 no . .
C171 H56B 3.2509 no . .
C171 H160 3.3685 no . .
C171 H214 3.5233 no . .
C172 H23G 3.4493 no . 1_455
C172 H191 3.0200 no . .
C173 H20G 3.5327 no . 3_746
C173 H58 3.4059 no . 2_566
C173 H183 3.5669 no . 4_775
C173 H216 3.2674 no . 2_566
C175 H19H 3.3069 no . 1_455
C176 H16E 3.0049 no . 4_675
C176 H76A 3.4130 no . .
C176 H123 3.0751 no . .
C177 H14G 3.3402 no . 1_455
C177 H14H 3.1559 no . 1_455
C177 H22F 3.3525 no . 1_455
C177 H186 3.3020 no . 1_455
C178 H11C 3.3624 no . 2_566
C178 H13E 3.0602 no . 3_845
C178 H51A 2.9733 no . 2_566
C179 H160 3.3872 no . .
C180 H10B 3.0959 no . .
C181 H23D 2.6782 no . 4_674
C181 H23E 3.4824 no . 4_674
C181 H183 3.5273 no . 3_745
C181 H200 2.8391 no . .
C182 H87B 3.2121 no . .
C182 H172 3.4587 no . .
C183 H17C 2.8915 no . 4_774
C183 H18E 3.1006 no . 3_755
C184 H16A 3.3444 no . 4_675
C184 H16B 3.2055 no . 4_675
C184 H22L 3.3740 no . 4_675
C184 H219 3.1559 no . 1_455
C185 H22C 3.3531 no . .
C185 H160 3.3369 no . .
C185 H226 3.1540 no . .
C186 H72 3.5436 no . .
C186 H75 3.2361 no . .
C187 H18C 2.8776 no . 3_755
C187 H23D 3.5050 no . 2_576
C187 H96 2.9241 no . 1_655
C187 H190 3.2306 no . 1_655
C188 H13A 2.8831 no . 4_774
C188 H18H 3.5497 no . 4_674
C188 H165 3.5761 no . 4_774
C189 H14G 3.5939 no . .
C189 H20D 3.3002 no . 4_774
C189 H75 3.0432 no . .
C190 H19H 2.9650 no . 1_455
C190 H23I 3.5558 no . 1_455
C190 H77A 3.2741 no . 1_455
C190 H215 3.3112 no . 1_455
C191 H21C 3.5424 no . 3_755
C191 H87A 3.3228 no . .
C192 H20F 3.4933 no . 4_774
C192 H151 3.3364 no . .
C192 H213 3.1735 no . 3_745
C193 H68B 3.1493 no . .
C193 H220 3.4316 no . .
C194 H23G 3.4716 no . 1_455
C194 H191 3.0214 no . .
C195 H17D 3.2616 no . 1_655
C195 H17E 3.2450 no . 1_655
C195 H84C 3.4454 no . 1_655
C195 H226 3.4183 no . .
C195 H233 3.4828 no . 1_655
C196 H20A 3.2667 no . 4_775
C196 H56B 3.4832 no . .
C196 H101 3.3249 no . .
C197 H22A 3.3284 no . .
C197 H122 3.5842 no . .
C198 H15C 3.1915 no . 2_576
C198 H167 3.5823 no . 2_576
C198 H223 3.5174 no . 4_775
C199 H13B 3.3642 no . 4_774
C199 H165 3.3988 no . 4_774
C200 H18D 3.4167 no . .
C200 H18E 3.2915 no . .
C200 H78 3.0971 no . .
C200 H86B 3.5794 no . .
C201 H19K 3.5262 no . 4_774
C201 H165 3.2762 no . 4_774
C201 H222 3.0802 no . 4_774
C202 H68A 3.5152 no . .
C202 H68B 3.4610 no . .
C202 H220 3.0888 no . .
C203 H77B 3.5643 no . 2_476
C203 H187 3.3206 no . 2_476
C204 H19A 3.3647 no . 4_775
C204 H55 3.1285 no . 2_476
C204 H77B 3.4095 no . 2_476
C205 H178 3.0210 no . 2_466
C206 H19I 3.4558 no . .
C206 H188 3.4439 no . 4_775
C206 H223 3.2319 no . 4_775
C207 H14A 3.3295 no . 4_675
C207 H14B 3.3631 no . 4_675
C207 H17A 3.5898 no . 3_756
C207 H17C 3.3472 no . 3_756
C207 H23C 3.3370 no . 4_675
C209 H14F 3.2168 no . 3_755
C209 H19E 3.5661 no . .
C210 H11D 3.3230 no . 3_745
C210 H11E 3.2614 no . 3_745
C210 H18K 3.5143 no . 3_745
C211 H11B 3.4921 no . .
C211 H11C 3.2410 no . .
C211 H205 3.0814 no . .
C212 H191 3.5138 no . .
C212 H218 3.5213 no . 2_476
C213 H19B 3.3758 no . 3_755
C213 H19C 3.4070 no . 3_755
C213 H167 3.3654 no . .
C213 H191 3.2789 no . .
C214 H22A 2.9597 no . .
C214 H122 3.1642 no . .
C214 H171 3.2952 no . .
C215 H23I 3.1873 no . .
C215 H72 3.1898 no . .
C215 H75 3.3936 no . .
C215 H190 3.5995 no . 1_655
C216 H22E 3.2458 no . 2_466
C216 H22I 2.7037 no . .
C216 H183 3.2560 no . 3_745
C217 H19B 3.5896 no . 3_755
C217 H20F 3.4046 no . 2_476
C217 H167 3.1257 no . .
C217 H191 3.5161 no . .
C217 H223 3.5948 no . 3_755
C218 H76B 3.5269 no . .
C218 H212 3.2088 no . 2_576
C218 H223 3.5592 no . 4_775
C219 H18H 3.4333 no . 1_655
C219 H84C 3.4640 no . 1_655
C219 H223 3.3686 no . 4_775
C220 H75 3.4027 no . .
C220 H202 3.5366 no . .
C221 H18I 3.1725 no . .
C221 H152 3.3824 no . 3_755
C221 H229 3.1120 no . .
C222 H19K 3.3237 no . .
C222 H20B 3.2256 no . 4_775
C222 H20C 3.3704 no . 4_775
C222 H178 3.3053 no . 2_466
C223 H13A 3.3321 no . 4_774
C223 H18H 2.8426 no . 4_674
C223 H217 3.2753 no . 3_745
C224 H168 3.5997 no . 2_566
C224 H216 3.2193 no . 2_566
C225 H22D 3.4017 no . 2_466
C225 H208 3.5874 no . .
C226 H18K 3.4265 no . .
C226 H190 3.2348 no . 1_655
C227 H11A 3.3447 no . 4_674
C227 H11C 3.2834 no . 4_674
C227 H14F 3.3170 no . 3_755
C228 H19K 3.4665 no . .
C228 H20C 3.3903 no . 4_775
C229 H22C 3.0793 no . .
C229 H72 3.4489 no . .
C229 H190 3.4807 no . 1_655
C229 H220 3.5492 no . .
C230 H23G 3.5517 no . 1_455
C230 H23I 3.2236 no . 1_455
C230 H172 3.4476 no . .
C230 H186 3.5522 no . 1_455
C231 H18C 3.1790 no . 4_675
C231 H18E 3.0305 no . 4_675
C231 H187 3.3273 no . 2_476
C232 H23A 2.9825 no . 1_655
C232 H124 3.3593 no . 4_774
C232 H172 3.5053 no . 1_655
C233 H11B 2.8662 no . .
C233 H19G 3.2210 no . 1_455
C233 H19H 3.3110 no . 1_455
H10A C116 3.5804 no . .
H10A H116 2.8966 no . .
H10A H200 3.4423 no . .
H10B O89 3.2161 no . .
H10B C116 3.4143 no . .
H10B C180 3.0959 no . .
H10B H18A 3.0074 no . .
H10B H18B 2.3247 no . .
H10B H116 2.6291 no . .
H11A C145 3.1130 no . 2_466
H11A C227 3.3447 no . 4_675
H11A H22J 2.5214 no . 4_675
H11A H22K 3.4196 no . 4_675
H11A H145 2.2842 no . 2_466
H11A H168 3.2830 no . 2_466
H11B C54 3.1986 no . .
H11B C64 3.5482 no . .
H11B C211 3.4921 no . .
H11B C233 2.8662 no . .
H11B H22J 3.3520 no . 4_675
H11B H211 2.5660 no . .
H11B H233 2.6970 no . .
H11C O10 3.1647 no . 2_466
H11C C85 3.3305 no . 2_466
H11C C178 3.3624 no . 2_466
H11C C211 3.2410 no . .
H11C C227 3.2834 no . 4_675
H11C H22J 2.8433 no . 4_675
H11C H22K 3.0513 no . 4_675
H11C H22L 3.4399 no . 4_675
H11C H145 3.3432 no . 2_466
H11C H178 3.2095 no . 2_466
H11C H211 2.3492 no . .
H11D Br5 3.2943 no . 3_755
H11D O48 2.7001 no . 3_755
H11D C210 3.3230 no . 3_755
H11D H21C 2.9495 no . 3_755
H11D H194 3.4238 no . .
H11E O48 3.1780 no . 3_755
H11E C210 3.2614 no . 3_755
H11E H21B 3.3649 no . 3_755
H11E H21C 2.7678 no . 3_755
H11F Br8 3.2740 no . 3_845
H11F O21 2.8776 no . 3_845
H11F C136 3.5587 no . 3_845
H11F H13E 3.3307 no . 3_845
H11G O21 3.4763 no . 3_845
H11G H13D 3.5216 no . 3_845
H11G H13E 3.4506 no . 3_845
H12A O28 3.5735 no . 2_576
H12A O35 3.4953 no . 4_675
H12A H16E 3.5370 no . 4_675
H12A H139 2.9012 no . .
H12B H16E 3.2568 no . 4_675
H13A O104 3.5794 no . 4_775
H13A C188 2.8831 no . 4_775
H13A C223 3.3321 no . 4_775
H13A H188 2.2200 no . 4_775
H13A H223 3.1608 no . 4_775
H13B O104 2.6824 no . 4_775
H13B C199 3.3642 no . 4_775
H13B H20B 3.1230 no . 4_775
H13B H23H 2.9661 no . 4_775
H13B H188 2.7229 no . 4_775
H13C O90 2.4268 no . 4_774
H13C C71 3.5623 no . 4_774
H13C C169 3.5137 no . 1_655
H13C H16C 3.4388 no . 1_655
H13C H16D 3.3238 no . 1_655
H13C H16E 3.1980 no . 1_655
H13C H123 3.4845 no . 4_774
H13C H124 2.9938 no . 4_774
H13C H222 2.8944 no . 4_774
H13D Br5 3.3702 no . 3_855
H13D H11G 3.5216 no . 3_855
H13D H19C 3.4526 no . 3_855
H13D H152 3.1241 no . 3_855
H13E O10 2.5239 no . 3_855
H13E C85 2.7439 no . 3_855
H13E C169 3.5658 no . 1_655
H13E C178 3.0602 no . 3_855
H13E H11F 3.3307 no . 3_855
H13E H11G 3.4506 no . 3_855
H13E H16C 3.0547 no . 1_655
H13E H16D 3.5600 no . 1_655
H13E H16E 3.5232 no . 1_655
H13E H123 3.4603 no . 4_774
H13E H152 3.1454 no . 3_855
H13E H178 3.0577 no . 3_855
H13E H222 3.4109 no . 4_774
H13F H14J 3.4488 no . 2_476
H13F H218 2.8181 no . 2_476
H13G O174 3.0938 no . 2_476
H13G C149 3.1903 no . 2_476
H13G H14I 3.3965 no . 2_476
H13G H14J 2.2639 no . 2_476
H13G H218 2.7245 no . 2_476
H14A O15 3.0495 no . 4_674
H14A C207 3.3295 no . 4_674
H14A H20H 3.5018 no . 4_674
H14A H20I 2.8992 no . 4_674
H14A H214 3.1150 no . .
H14B O15 3.5616 no . 4_674
H14B C207 3.3631 no . 4_674
H14B H20H 3.1039 no . 4_674
H14B H20I 3.0035 no . 4_674
H14C H67 2.9605 no . .
H14C H211 3.5078 no . .
H14D O144 3.0479 no . .
H14D C67 3.5108 no . .
H14D C95 3.2284 no . .
H14D H67 2.6924 no . .
H14D H95A 3.1531 no . .
H14D H95B 2.4417 no . .
H14E O153 3.4798 no . 3_745
H14E C157 3.1155 no . 3_745
H14E H157 2.3495 no . 3_745
H14E H183 3.4058 no . 3_745
H14F O153 2.5047 no . 3_745
H14F C209 3.2168 no . 3_745
H14F C227 3.3170 no . 3_745
H14F H22B 3.4554 no . 3_745
H14F H22J 3.3662 no . 3_745
H14F H22K 2.8755 no . 3_745
H14F H157 2.9766 no . 3_745
H14G O9 2.8793 no . 1_655
H14G C177 3.3402 no . 1_655
H14G C189 3.5939 no . .
H14G H17H 2.9204 no . 1_655
H14G H189 3.2236 no . .
H14H O9 3.2667 no . 1_655
H14H C177 3.1559 no . 1_655
H14H H17G 3.1098 no . 1_655
H14H H17H 2.6811 no . 1_655
H14I H13G 3.3965 no . 2_576
H14I H212 2.9555 no . 2_576
H14J O28 2.8315 no . 2_576
H14J C137 3.2048 no . 2_576
H14J H13F 3.4488 no . 2_576
H14J H13G 2.2639 no . 2_576
H14J H212 2.7949 no . 2_576
H15A Br1 3.4533 no . 2_476
H15A C59 3.5417 no . 2_476
H15A C130 3.3806 no . .
H15A C139 2.9565 no . .
H15A C158 3.3075 no . .
H15A H59 2.9038 no . 2_476
H15A H84A 3.4938 no . 2_576
H15A H139 2.9864 no . .
H15A H158 3.5670 no . .
H15B O27 2.8788 no . 2_476
H15B C59 3.0403 no . 2_476
H15B H59 2.4125 no . 2_476
H15B H76B 2.9471 no . 2_476
H15B H198 3.3962 no . 2_476
H15C C59 3.4410 no . 2_476
H15C C130 3.5748 no . .
H15C C198 3.1915 no . 2_476
H15C H59 3.1361 no . 2_476
H15C H84A 2.8495 no . 2_576
H15C H130 3.5911 no . .
H15C H198 2.3628 no . 2_476
H15C H218 3.5936 no . 2_476
H16A O30 3.0655 no . 4_674
H16A O104 3.4775 no . .
H16A C184 3.3444 no . 4_674
H16A H18G 3.5707 no . 4_674
H16A H18H 2.8744 no . 4_674
H16A H206 3.0889 no . 4_774
H16B O30 3.3974 no . 4_674
H16B C184 3.2055 no . 4_674
H16B H18G 2.9922 no . 4_674
H16B H18H 2.8306 no . 4_674
H16C O10 2.6345 no . 3_755
H16C H13C 3.4388 no . 1_455
H16C H13E 3.0547 no . 1_455
H16C H158 3.3090 no . 4_674
H16D Br7 3.2541 no . 4_674
H16D C49 3.5846 no . 4_674
H16D C124 3.5247 no . 4_674
H16D H13C 3.3238 no . 1_455
H16D H13E 3.5600 no . 1_455
H16D H23F 3.5773 no . 4_674
H16D H124 3.1851 no . 4_674
H16E O90 2.9048 no . 4_674
H16E C71 2.9532 no . 4_674
H16E C176 3.0049 no . 4_674
H16E H12A 3.5370 no . 4_674
H16E H12B 3.2568 no . 4_674
H16E H13C 3.1980 no . 1_455
H16E H13E 3.5232 no . 1_455
H16E H123 3.3230 no . 4_674
H16E H124 3.4376 no . 4_674
H16E H158 3.3010 no . 4_674
H16E H176 2.9341 no . 4_674
H17A O12 2.5232 no . 2_566
H17A C58 3.5018 no . 2_566
H17A C207 3.5898 no . 3_746
H17A H20G 3.4790 no . 3_746
H17A H20H 3.3780 no . 3_746
H17A H20I 3.3206 no . 3_746
H17A H58 2.5675 no . 2_566
H17A H216 2.9833 no . 2_566
H17B Br3 3.4220 no . 2_566
H17B Br8 3.5315 no . 4_775
H17B H55 3.1842 no . 4_775
H17B H58 3.4352 no . 2_566
H17C O23 2.6099 no . 4_775
H17C C107 2.7833 no . 4_775
H17C C183 2.8915 no . 4_775
H17C C207 3.3472 no . 3_746
H17C H20G 2.8111 no . 3_746
H17C H20H 3.3321 no . 3_746
H17C H20I 3.3720 no . 3_746
H17C H55 3.3488 no . 4_775
H17C H183 2.7515 no . 4_775
H17C H216 3.3385 no . 2_566
H17D Br1 3.3526 no . 1_455
H17D O37 2.7427 no . 1_455
H17D C195 3.2616 no . 1_455
H17D H19H 2.8684 no . 1_455
H17D H111 3.0401 no . 1_455
H17E O37 3.2431 no . 1_455
H17E C195 3.2450 no . 1_455
H17E H19G 3.2136 no . 1_455
H17E H19H 2.8127 no . 1_455
H17F O42 2.5301 no . .
H17F H19H 3.4623 no . 1_455
H17F H186 3.3160 no . 1_455
H17F H233 2.7485 no . .
H17G H14H 3.1098 no . 1_455
H17G H22F 3.0728 no . 1_455
H17G H101 3.2837 no . 1_455
H17G H168 3.3987 no . 2_466
H17H O26 3.2092 no . 1_455
H17H N39 3.5819 no . 1_455
H17H C72 2.7422 no . 1_455
H17H C75 3.3717 no . 1_455
H17H C148 3.2608 no . 1_455
H17H C163 2.9071 no . 1_455
H17H H14G 2.9204 no . 1_455
H17H H14H 2.6811 no . 1_455
H17H H19F 3.4183 no . 1_455
H17H H22F 3.5884 no . 1_455
H17H H72 2.8027 no . 1_455
H17H H101 3.5064 no . 1_455
H17H H186 3.1904 no . 1_455
H18A H10B 3.0074 no . .
H18A H78 3.4824 no . .
H18B O32 2.7580 no . .
H18B C105 3.2884 no . .
H18B H10B 2.3247 no . .
H18C C111 3.1837 no . 3_745
H18C C143 3.4972 no . 3_745
H18C C187 2.8776 no . 3_745
H18C C231 3.1790 no . 4_674
H18C H23D 2.2798 no . 4_674
H18C H23E 3.3308 no . 4_674
H18C H111 3.3176 no . 3_745
H18C H187 2.8023 no . 3_745
H18D C53 3.5294 no . .
H18D C109 3.3022 no . .
H18D C200 3.4167 no . .
H18D H23D 2.8571 no . 4_674
H18D H109 3.1170 no . .
H18D H200 2.4673 no . .
H18E C183 3.1006 no . 3_745
H18E C200 3.2915 no . .
H18E C231 3.0305 no . 4_674
H18E H23D 2.4757 no . 4_674
H18E H23E 2.8306 no . 4_674
H18E H23F 3.3593 no . 4_674
H18E H183 2.9149 no . 3_745
H18E H197 3.5055 no . .
H18E H200 2.4925 no . .
H18F O27 2.4794 no . 2_476
H18F C73 3.3823 no . 2_476
H18F H167 3.4215 no . 2_476
H18F H219 2.9576 no . 1_455
H18G Br6 3.2721 no . 4_675
H18G C53 3.2230 no . 4_675
H18G C109 3.2046 no . 4_675
H18G H16A 3.5707 no . 4_675
H18G H16B 2.9922 no . 4_675
H18G H22L 3.0606 no . 4_675
H18G H109 3.0866 no . 4_675
H18H O25 2.9628 no . 4_675
H18H N83 3.4981 no . 4_675
H18H C66 2.7907 no . 4_675
H18H C164 3.3188 no . 4_675
H18H C188 3.5497 no . 4_675
H18H C219 3.4333 no . 1_455
H18H C223 2.8426 no . 4_675
H18H H16A 2.8744 no . 4_675
H18H H16B 2.8306 no . 4_675
H18H H109 3.4624 no . 4_675
H18H H206 3.5040 no . 1_455
H18H H219 3.1291 no . 1_455
H18H H223 2.9326 no . 4_675
H18I Br5 3.3096 no . 3_755
H18I C160 3.5270 no . .
H18I C221 3.1725 no . .
H18I H22A 3.0380 no . .
H18I H22C 2.4615 no . .
H18I H160 2.9555 no . .
H18I H226 3.4046 no . .
H18I H229 3.2573 no . .
H18J O26 2.6347 no . .
H18J C72 3.4980 no . .
H18J C163 2.9867 no . .
H18J H22C 3.5941 no . .
H18J H72 3.5933 no . .
H18J H160 3.2104 no . .
H18J H226 2.8496 no . .
H18J H229 3.5040 no . .
H18K O48 2.9082 no . 3_755
H18K C46 3.3254 no . 3_755
H18K C210 3.5143 no . 3_755
H18K C226 3.4265 no . .
H18K H21B 3.2828 no . 3_755
H18K H226 2.7315 no . .
H19 H145 3.5831 no . 2_466
H19 H168 3.3002 no . 2_466
H19 H233 2.9172 no . .
H19A Br8 3.2692 no . 3_845
H19A C52 3.2347 no . 3_845
H19A C204 3.3647 no . 4_774
H19A H20D 3.1709 no . 4_774
H19A H20F 2.6839 no . 4_774
H19A H151 2.9631 no . .
H19A H213 3.5822 no . 3_745
H19B O25 2.4719 no . .
H19B C66 3.0776 no . .
H19B C213 3.3758 no . 3_745
H19B C217 3.5896 no . 3_745
H19B H20F 3.5060 no . 4_774
H19B H86B 3.3026 no . .
H19B H151 3.1884 no . .
H19B H213 2.7206 no . 3_745
H19B H217 3.1360 no . 3_745
H19C O21 3.1751 no . 3_845
H19C C52 3.4139 no . 3_845
H19C C115 3.2152 no . 3_845
H19C C213 3.4070 no . 3_745
H19C H13D 3.4526 no . 3_845
H19C H213 2.8026 no . 3_745
H19D H68B 3.2500 no . .
H19D H220 2.9523 no . .
H19E O153 2.7875 no . .
H19E C68 3.1847 no . .
H19E C209 3.5661 no . .
H19E H68A 3.4523 no . .
H19E H68B 2.2617 no . .
H19E H220 2.9820 no . .
H19F O26 2.3348 no . .
H19F C72 3.4297 no . .
H19F C163 3.1324 no . .
H19F H17H 3.4183 no . 1_655
H19F H72 3.0707 no . .
H19F H226 3.1765 no . .
H19G Br4 3.0205 no . 1_655
H19G O26 3.5246 no . .
H19G C54 3.1251 no . 1_655
H19G C233 3.2210 no . 1_655
H19G H17E 3.2136 no . 1_655
H19G H84C 3.1127 no . 1_655
H19G H233 3.0974 no . 1_655
H19H O42 2.7603 no . 1_655
H19H N44 3.3358 no . 1_655
H19H C63 2.6970 no . 1_655
H19H C175 3.3069 no . 1_655
H19H C190 2.9650 no . 1_655
H19H C233 3.3110 no . 1_655
H19H H17D 2.8684 no . 1_655
H19H H17E 2.8127 no . 1_655
H19H H17F 3.4623 no . 1_655
H19H H190 3.1415 no . 1_655
H19H H226 3.5603 no . .
H19H H233 2.9829 no . 1_655
H19I C165 3.5330 no . .
H19I C206 3.4558 no . .
H19I H20A 2.7720 no . 4_775
H19I H101 3.1151 no . .
H19I H165 3.4969 no . .
H19I H206 3.3573 no . .
H19J O26 2.6949 no . .
H19J C56 3.4349 no . .
H19J C101 3.3375 no . .
H19J H56B 2.6113 no . .
H19J H101 2.7916 no . .
H19K C123 3.5273 no . .
H19K C201 3.5262 no . 4_775
H19K C222 3.3237 no . .
H19K C228 3.4665 no . .
H19K H20A 2.8665 no . 4_775
H19K H20B 3.4611 no . 4_775
H19K H56B 3.5617 no . .
H19K H101 3.5806 no . .
H19K H222 3.5915 no . .
H20A Br2 3.2700 no . 4_774
H20A C100 3.5582 no . 4_774
H20A C196 3.2667 no . 4_774
H20A H19I 2.7720 no . 4_774
H20A H19K 2.8665 no . 4_774
H20A H165 2.9428 no . 4_774
H20A H222 3.4906 no . 4_774
H20B O90 2.4716 no . 4_774
H20B N43 3.5773 no . 4_774
H20B C71 2.9633 no . 4_774
H20B C222 3.2256 no . 4_774
H20B H13B 3.1230 no . 4_774
H20B H19K 3.4611 no . 4_774
H20B H165 3.0599 no . 4_774
H20B H222 2.5178 no . 4_774
H20C O18 3.5824 no . 4_774
H20C C34 3.5990 no . 4_774
H20C C100 3.5015 no . 4_774
H20C C222 3.3704 no . 4_774
H20C C228 3.3903 no . 4_774
H20C H222 2.8350 no . 4_774
H20C H228 2.8719 no . 4_774
H20D C55 3.5525 no . 2_476
H20D C151 3.4611 no . 4_775
H20D C189 3.3002 no . 4_775
H20D H19A 3.1709 no . 4_775
H20D H55 2.9402 no . 2_476
H20D H151 3.2748 no . 4_775
H20D H189 2.9790 no . 4_775
H20E O23 2.8405 no . 2_476
H20E C55 3.2124 no . 2_476
H20E C57 3.5739 no . 2_476
H20E C77 3.3613 no . 2_476
H20E H55 2.6604 no . 2_476
H20E H77B 2.5309 no . 2_476
H20F C55 3.5528 no . 2_476
H20F C192 3.4933 no . 4_775
H20F C217 3.4046 no . 2_576
H20F H19A 2.6839 no . 4_775
H20F H19B 3.5060 no . 4_775
H20F H55 3.2937 no . 2_476
H20F H77B 3.5034 no . 2_476
H20F H151 3.3957 no . 4_775
H20F H217 2.9741 no . 2_576
H20G O23 2.4394 no . 2_476
H20G C107 3.3517 no . 2_476
H20G C173 3.5327 no . 3_756
H20G H17A 3.4790 no . 3_756
H20G H17C 2.8111 no . 3_756
H20G H183 3.4574 no . 2_476
H20H Br3 3.5324 no . 4_675
H20H O23 3.5783 no . 2_476
H20H H14A 3.5018 no . 4_675
H20H H14B 3.1039 no . 4_675
H20H H17A 3.3780 no . 3_756
H20H H17C 3.3321 no . 3_756
H20H H23C 2.8648 no . 4_675
H20H H58 3.3171 no . 4_675
H20I O12 2.9692 no . 4_675
H20I C122 2.9718 no . 4_675
H20I C126 2.9321 no . 4_675
H20I C142 3.4239 no . 4_675
H20I H14A 2.8992 no . 4_675
H20I H14B 3.0035 no . 4_675
H20I H17A 3.3206 no . 3_756
H20I H17C 3.3720 no . 3_756
H20I H58 3.5426 no . 4_675
H20I H122 2.9803 no . 4_675
H20I H150 3.2702 no . 4_675
H21A O25 2.6687 no . .
H21A H109 2.7715 no . .
H21A H213 3.5093 no . 3_745
H21B Br1 3.4848 no . 3_745
H21B Br6 3.5397 no . .
H21B C59 3.5691 no . 3_745
H21B H11E 3.3649 no . 3_745
H21B H18K 3.2828 no . 3_745
H21B H59 3.2906 no . 3_745
H21C O27 2.8684 no . 3_745
H21C N40 3.3912 no . 3_745
H21C C59 3.5677 no . 3_745
H21C C73 2.7162 no . 3_745
H21C C112 3.3218 no . 3_745
H21C C167 2.8338 no . 3_745
H21C C191 3.5424 no . 3_745
H21C H11D 2.9495 no . 3_745
H21C H11E 2.7678 no . 3_745
H21C H59 3.1509 no . 3_745
H21C H167 2.9635 no . 3_745
H22A Br5 3.4061 no . 3_755
H22A C160 3.3614 no . .
H22A C197 3.3284 no . .
H22A C214 2.9597 no . .
H22A H18I 3.0380 no . .
H22A H152 3.4655 no . 3_755
H22A H197 3.5963 no . .
H22A H214 2.9935 no . .
H22B C152 3.0069 no . 3_755
H22B C154 3.5495 no . 3_755
H22B H14F 3.4554 no . 3_755
H22B H152 2.5826 no . 3_755
H22B H229 3.3370 no . .
H22C C185 3.3531 no . .
H22C C229 3.0793 no . .
H22C H18I 2.4615 no . .
H22C H18J 3.5941 no . .
H22C H229 2.2716 no . .
H22D Br3 3.5867 no . 1_655
H22D O12 3.4895 no . 2_566
H22D C225 3.4017 no . 2_566
H22D H22G 2.7708 no . 2_566
H22D H22I 3.1442 no . 2_566
H22D H51B 3.5496 no . 2_566
H22D H216 3.4422 no . 2_566
H22E O12 2.7670 no . 2_566
H22E C216 3.2458 no . 2_566
H22E H51B 3.3021 no . 2_566
H22E H168 3.4171 no . 2_566
H22E H216 2.4962 no . 2_566
H22F O9 2.7757 no . 1_655
H22F C129 3.2388 no . 1_655
H22F C168 3.5907 no . 2_566
H22F C177 3.3525 no . 1_655
H22F H17G 3.0728 no . 1_655
H22F H17H 3.5884 no . 1_655
H22F H168 2.9990 no . 2_566
H22F H216 3.2780 no . 2_566
H22G Br3 3.5011 no . 2_566
H22G C38 3.4837 no . 2_566
H22G C58 3.4521 no . 2_566
H22G H22D 2.7708 no . 2_466
H22G H58 3.3172 no . 2_566
H22G H208 3.3790 no . .
H22H C58 3.1337 no . 2_566
H22H C128 3.4801 no . 2_566
H22H H51B 3.1420 no . 2_566
H22H H58 2.9976 no . 2_566
H22I C60 3.5113 no . .
H22I C78 3.2940 no . .
H22I C145 3.2957 no . .
H22I C150 2.8882 no . .
H22I C168 2.9160 no . .
H22I C216 2.7037 no . .
H22I H22D 3.1442 no . 2_466
H22I H122 3.5259 no . .
H22I H150 3.3021 no . .
H22I H168 3.3512 no . .
H22I H216 3.0470 no . .
H22J Br4 3.2458 no . 4_674
H22J O10 3.4933 no . 3_755
H22J C110 3.0526 no . 4_674
H22J H11A 2.5214 no . 4_674
H22J H11B 3.3520 no . 4_674
H22J H11C 2.8433 no . 4_674
H22J H14F 3.3662 no . 3_755
H22K O10 2.4385 no . 3_755
H22K C85 3.2922 no . 3_755
H22K H11A 3.4196 no . 4_674
H22K H11C 3.0513 no . 4_674
H22K H14F 2.8755 no . 3_755
H22L O30 2.8031 no . 4_674
H22L C33 3.2086 no . 4_674
H22L C54 3.5416 no . 4_674
H22L C184 3.3740 no . 4_674
H22L H11C 3.4399 no . 4_674
H22L H18G 3.0606 no . 4_674
H23A Br7 3.4302 no . 4_674
H23A C49 3.3992 no . 4_674
H23A C138 3.5564 no . 4_674
H23A C232 2.9825 no . 1_455
H23A H23G 2.6029 no . 1_455
H23A H23H 3.5107 no . 1_455
H23A H23I 2.5103 no . 1_455
H23A H172 3.0675 no . .
H23B O42 2.4679 no . .
H23B C63 3.1380 no . .
H23B H23I 3.1205 no . 1_455
H23B H87B 3.2811 no . .
H23B H172 3.3275 no . .
H23B H186 3.0186 no . 1_455
H23B H215 3.3417 no . 1_455
H23C O15 2.9914 no . 4_674
H23C C138 3.2332 no . 4_674
H23C C207 3.3370 no . 4_674
H23C H20H 2.8648 no . 4_674
H23C H186 3.2415 no . 1_455
H23D C181 2.6782 no . 4_675
H23D C187 3.5050 no . 2_476
H23D H18C 2.2798 no . 4_675
H23D H18D 2.8571 no . 4_675
H23D H18E 2.4757 no . 4_675
H23D H111 3.5771 no . 2_476
H23D H187 2.8430 no . 2_476
H23E O23 2.7339 no . 2_476
H23E C107 3.2184 no . 2_476
H23E C181 3.4824 no . 4_675
H23E H18C 3.3308 no . 4_675
H23E H18E 2.8306 no . 4_675
H23E H187 3.3586 no . 2_476
H23F O35 3.1489 no . 4_675
H23F C82 3.4687 no . 4_675
H23F H16D 3.5773 no . 4_675
H23F H18E 3.3593 no . 4_675
H23F H197 3.4471 no . 4_675
H23G Br7 3.4311 no . 4_774
H23G C49 3.5696 no . 4_774
H23G C124 3.4744 no . 4_774
H23G C172 3.4493 no . 1_655
H23G C194 3.4716 no . 1_655
H23G C230 3.5517 no . 1_655
H23G H23A 2.6029 no . 1_655
H23G H124 3.2094 no . 4_774
H23G H172 3.0838 no . 1_655
H23G H194 3.1320 no . 1_655
H23H C49 3.5913 no . 4_774
H23H C102 3.4129 no . 4_774
H23H C124 2.9294 no . 4_774
H23H H13B 2.9661 no . 4_774
H23H H23A 3.5107 no . 1_655
H23H H124 2.6542 no . 4_774
H23I C190 3.5558 no . 1_655
H23I C215 3.1873 no . .
H23I C230 3.2236 no . 1_655
H23I H23A 2.5103 no . 1_655
H23I H23B 3.1205 no . 1_655
H23I H172 3.3745 no . 1_655
H23I H190 3.3851 no . 1_655
H23I H215 2.7139 no . .
H51A C119 3.0043 no . 2_466
H51A C178 2.9733 no . 2_466
H51A H119 2.5853 no . 2_466
H51A H178 2.5343 no . 2_466
H51B O89 2.7495 no . 2_466
H51B C106 3.5703 no . 2_466
H51B C119 3.4743 no . 2_466
H51B H22D 3.5496 no . 2_466
H51B H22E 3.3021 no . 2_466
H51B H22H 3.1420 no . 2_466
H51B H119 2.7069 no . 2_466
H55 C204 3.1285 no . 2_576
H55 H17B 3.1842 no . 4_774
H55 H17C 3.3488 no . 4_774
H55 H20D 2.9402 no . 2_576
H55 H20E 2.6604 no . 2_576
H55 H20F 3.2937 no . 2_576
H56A C122 3.0513 no . .
H56A C171 2.9381 no . .
H56A H122 2.7766 no . .
H56A H171 2.5419 no . .
H56A H208 3.1405 no . .
H56B O144 3.1328 no . .
H56B C171 3.2509 no . .
H56B C196 3.4832 no . .
H56B H19J 2.6113 no . .
H56B H19K 3.5617 no . .
H56B H171 2.5793 no . .
H56B H208 3.3387 no . .
H58 C173 3.4059 no . 2_466
H58 H17A 2.5675 no . 2_466
H58 H17B 3.4352 no . 2_466
H58 H20H 3.3171 no . 4_674
H58 H20I 3.5426 no . 4_674
H58 H22G 3.3172 no . 2_466
H58 H22H 2.9976 no . 2_466
H58 H161 2.8812 no . 2_466
H59 C159 2.9700 no . 2_576
H59 H15A 2.9038 no . 2_576
H59 H15B 2.4125 no . 2_576
H59 H15C 3.1361 no . 2_576
H59 H21B 3.2906 no . 3_755
H59 H21C 3.1509 no . 3_755
H59 H140 3.5893 no . 2_576
H67 O132 2.9202 no . .
H67 C87 3.3900 no . .
H67 C146 3.2830 no . .
H67 H14C 2.9605 no . .
H67 H14D 2.6924 no . .
H67 H87A 3.0381 no . .
H67 H87B 2.9543 no . .
H67 H205 2.8329 no . .
H68A C202 3.5152 no . .
H68A H19E 3.4523 no . .
H68A H202 2.6916 no . .
H68A H229 3.4671 no . .
H68B O104 2.8727 no . .
H68B C193 3.1493 no . .
H68B C202 3.4610 no . .
H68B H19D 3.2500 no . .
H68B H19E 2.2617 no . .
H68B H202 2.5837 no . .
H72 C186 3.5436 no . .
H72 C215 3.1898 no . .
H72 C229 3.4489 no . .
H72 H17H 2.8027 no . 1_655
H72 H18J 3.5933 no . .
H72 H19F 3.0707 no . .
H72 H215 3.1343 no . .
H72 H226 3.5561 no . .
H72 H229 2.9236 no . .
H74 H109 3.1933 no . .
H75 C86 3.4599 no . .
H75 C134 3.2562 no . .
H75 C151 3.0420 no . .
H75 C186 3.2361 no . .
H75 C189 3.0432 no . .
H75 C215 3.3936 no . .
H75 C220 3.4027 no . .
H75 H86A 2.5434 no . .
H75 H151 3.4486 no . .
H75 H189 3.4583 no . .
H76A O28 3.5837 no . 2_576
H76A C92 2.8650 no . .
H76A C176 3.4130 no . .
H76A H92 2.1841 no . .
H76A H176 3.3226 no . .
H76B O28 2.5697 no . 2_576
H76B C92 3.4734 no . .
H76B C98 3.3815 no . 2_576
H76B C218 3.5269 no . .
H76B H15B 2.9471 no . 2_576
H76B H84B 3.3386 no . 2_576
H76B H92 2.6299 no . .
H76B H218 3.2310 no . .
H77A O174 3.5168 no . 2_576
H77A C96 2.8661 no . 1_655
H77A C190 3.2741 no . 1_655
H77A H96 2.2715 no . 1_655
H77A H190 3.1176 no . 1_655
H77B O174 2.6221 no . 2_576
H77B C96 3.5909 no . 1_655
H77B C203 3.5643 no . 2_576
H77B C204 3.4095 no . 2_576
H77B H20E 2.5309 no . 2_576
H77B H20F 3.5034 no . 2_576
H77B H96 2.7770 no . 1_655
H78 C116 2.9958 no . .
H78 C200 3.0971 no . .
H78 H18A 3.4824 no . .
H78 H116 2.8365 no . .
H78 H183 3.5153 no . 3_745
H78 H200 3.0090 no . .
H80A Br2 3.0787 no . 4_774
H80A O18 3.0934 no . 4_774
H84A Br1 2.9512 no . 1_455
H84A C79 3.2875 no . 1_455
H84A C130 3.5005 no . 2_476
H84A H15A 3.4938 no . 2_476
H84A H15C 2.8495 no . 2_476
H84A H130 2.8139 no . 2_476
H84A H198 3.2145 no . 1_455
H84A H219 3.3539 no . 1_455
H84B O27 2.3100 no . 2_476
H84B N40 3.5237 no . 2_476
H84B C73 2.7358 no . 2_476
H84B C167 3.4332 no . 2_476
H84B H76B 3.3386 no . 2_476
H84B H130 3.1030 no . 2_476
H84B H198 3.4675 no . 1_455
H84B H219 2.9696 no . 1_455
H84C O37 2.9312 no . 1_455
H84C C17 3.2423 no . 1_455
H84C C79 3.5086 no . 1_455
H84C C195 3.4454 no . 1_455
H84C C219 3.4640 no . 1_455
H84C H19G 3.1127 no . 1_455
H84C H219 2.6671 no . 1_455
H86A O32 3.3692 no . .
H86A C75 3.2930 no . .
H86A C116 3.1908 no . .
H86A H75 2.5434 no . .
H86A H116 3.0014 no . .
H86B O32 2.5092 no . .
H86B C116 3.2631 no . .
H86B C155 3.2605 no . .
H86B C200 3.5794 no . .
H86B H19B 3.3026 no . .
H86B H116 2.7764 no . .
H86B H200 3.3619 no . .
H87A O132 3.2940 no . .
H87A C67 3.2426 no . .
H87A C191 3.3228 no . .
H87A H67 3.0381 no . .
H87A H191 2.5544 no . .
H87B O132 2.4476 no . .
H87B C67 3.4522 no . .
H87B C182 3.2121 no . .
H87B H23B 3.2811 no . .
H87B H67 2.9543 no . .
H87B H211 3.5498 no . .
H88 O26 2.5706 no . .
H88 H101 3.5788 no . .
H92 O28 2.8267 no . 2_576
H92 C76 2.8458 no . .
H92 C130 2.8987 no . .
H92 C139 3.1941 no . .
H92 H76A 2.1841 no . .
H92 H76B 2.6299 no . .
H92 H130 2.6712 no . .
H92 H139 3.1696 no . .
H93 H152 3.4748 no . 3_755
H95A H14D 3.1531 no . .
H95B O132 2.9325 no . .
H95B C146 3.3978 no . .
H95B H14D 2.4417 no . .
H96 O174 2.7204 no . 2_476
H96 C77 2.9649 no . 1_455
H96 C111 3.1796 no . 1_455
H96 C187 2.9241 no . 1_455
H96 H77A 2.2715 no . 1_455
H96 H77B 2.7770 no . 1_455
H96 H111 3.1039 no . 1_455
H96 H187 2.6595 no . 1_455
H101 C196 3.3249 no . .
H101 H17G 3.2837 no . 1_655
H101 H17H 3.5064 no . 1_655
H101 H19I 3.1151 no . .
H101 H19J 2.7916 no . .
H101 H19K 3.5806 no . .
H101 H88 3.5788 no . .
H109 H18D 3.1170 no . .
H109 H18G 3.0866 no . 4_674
H109 H18H 3.4624 no . 4_674
H109 H21A 2.7715 no . .
H109 H74 3.1933 no . .
H111 Br1 2.9220 no . .
H111 O37 3.2576 no . .
H111 C96 3.5078 no . 1_655
H111 H17D 3.0401 no . 1_655
H111 H18C 3.3176 no . 3_755
H111 H23D 3.5771 no . 2_576
H111 H96 3.1039 no . 1_655
H111 H190 3.4540 no . 1_655
H116 O32 2.7404 no . .
H116 C86 3.2901 no . .
H116 C105 3.2127 no . .
H116 H10A 2.8966 no . .
H116 H10B 2.6291 no . .
H116 H78 2.8365 no . .
H116 H86A 3.0014 no . .
H116 H86B 2.7764 no . .
H119 O89 2.4309 no . .
H119 C51 3.0756 no . 2_566
H119 C106 3.5790 no . .
H119 H51A 2.5853 no . 2_566
H119 H51B 2.7069 no . 2_566
H122 O29 3.3578 no . .
H122 C150 3.1512 no . .
H122 C160 3.1947 no . .
H122 C197 3.5842 no . .
H122 C214 3.1642 no . .
H122 H20I 2.9803 no . 4_674
H122 H22I 3.5259 no . .
H122 H56A 2.7766 no . .
H122 H150 2.4692 no . .
H122 H160 3.4398 no . .
H122 H214 3.3860 no . .
H123 O90 3.2298 no . .
H123 C71 3.4888 no . .
H123 C176 3.0751 no . .
H123 H13C 3.4845 no . 4_775
H123 H13E 3.4603 no . 4_775
H123 H16E 3.3230 no . 4_675
H123 H176 2.3255 no . .
H123 H178 3.0004 no . 2_466
H124 C232 3.3593 no . 4_775
H124 H13C 2.9938 no . 4_775
H124 H16D 3.1851 no . 4_675
H124 H16E 3.4376 no . 4_675
H124 H23G 3.2094 no . 4_775
H124 H23H 2.6542 no . 4_775
H124 H156 2.9771 no . 4_775
H130 O28 2.5927 no . 2_576
H130 C84 3.1998 no . 2_576
H130 C92 3.5349 no . .
H130 C98 3.2462 no . 2_576
H130 H15C 3.5911 no . .
H130 H84A 2.8139 no . 2_576
H130 H84B 3.1030 no . 2_576
H130 H92 2.6712 no . .
H135 O23 2.7835 no . 2_476
H139 Br6 3.1995 no . 4_675
H139 O28 3.5834 no . 2_576
H139 O35 3.5085 no . 4_675
H139 C92 3.5797 no . .
H139 H12A 2.9012 no . .
H139 H15A 2.9864 no . .
H139 H92 3.1696 no . .
H140 O27 2.9307 no . 2_476
H140 H59 3.5893 no . 2_476
H145 O22 2.8002 no . 2_566
H145 C19 3.4589 no . 2_566
H145 C99 2.9935 no . 2_566
H145 C110 2.9155 no . 2_566
H145 C128 3.5919 no . 2_566
H145 H11A 2.2842 no . 2_566
H145 H11C 3.3432 no . 2_566
H145 H19 3.5831 no . 2_566
H150 O12 3.0642 no . .
H150 C122 3.1568 no . .
H150 C126 3.4426 no . .
H150 H20I 3.2702 no . 4_674
H150 H22I 3.3021 no . .
H150 H122 2.4692 no . .
H150 H183 2.7392 no . 3_745
H151 O32 2.7361 no . .
H151 C155 3.4066 no . .
H151 C192 3.3364 no . .
H151 H19A 2.9631 no . .
H151 H19B 3.1884 no . .
H151 H20D 3.2748 no . 4_774
H151 H20F 3.3957 no . 4_774
H151 H75 3.4486 no . .
H152 C136 3.5949 no . 3_845
H152 C221 3.3824 no . 3_745
H152 H13D 3.1241 no . 3_845
H152 H13E 3.1454 no . 3_845
H152 H22A 3.4655 no . 3_745
H152 H22B 2.5826 no . 3_745
H152 H93 3.4748 no . 3_745
H156 O90 3.5131 no . 4_774
H156 H124 2.9771 no . 4_774
H157 O14 3.2974 no . 3_755
H157 O153 2.9004 no . .
H157 C147 3.0722 no . 3_755
H157 H14E 2.3495 no . 3_755
H157 H14F 2.9766 no . 3_755
H158 Br6 3.5897 no . 4_675
H158 O35 2.8754 no . 4_675
H158 C169 3.3779 no . 4_675
H158 H15A 3.5670 no . .
H158 H16C 3.3090 no . 4_675
H158 H16E 3.3010 no . 4_675
H160 O144 2.7004 no . .
H160 C171 3.3685 no . .
H160 C179 3.3872 no . .
H160 C185 3.3369 no . .
H160 H18I 2.9555 no . .
H160 H18J 3.2104 no . .
H160 H122 3.4398 no . .
H160 H171 2.5664 no . .
H161 C58 3.5634 no . 2_566
H161 H58 2.8812 no . 2_566
H165 O104 2.7655 no . 4_775
H165 C188 3.5761 no . 4_775
H165 C199 3.3988 no . 4_775
H165 C201 3.2762 no . 4_775
H165 H19I 3.4969 no . .
H165 H20A 2.9428 no . 4_775
H165 H20B 3.0599 no . 4_775
H165 H188 2.7923 no . 4_775
H167 C198 3.5823 no . 2_476
H167 C213 3.3654 no . .
H167 C217 3.1257 no . .
H167 H18F 3.4215 no . 2_576
H167 H21C 2.9635 no . 3_755
H167 H198 3.0503 no . 2_476
H167 H213 3.5311 no . .
H167 H217 3.1487 no . .
H168 Br2 3.2831 no . 2_466
H168 C19 3.3013 no . 2_566
H168 C224 3.5997 no . 2_466
H168 H11A 3.2830 no . 2_566
H168 H17G 3.3987 no . 2_566
H168 H19 3.3002 no . 2_566
H168 H22E 3.4171 no . 2_466
H168 H22F 2.9990 no . 2_466
H168 H22I 3.3512 no . .
H171 O144 2.5191 no . .
H171 C56 3.0158 no . .
H171 C160 3.0187 no . .
H171 C214 3.2952 no . .
H171 H56A 2.5419 no . .
H171 H56B 2.5793 no . .
H171 H160 2.5664 no . .
H171 H214 3.0848 no . .
H172 O20 3.5724 no . 1_455
H172 O132 2.7418 no . .
H172 C182 3.4587 no . .
H172 C230 3.4476 no . .
H172 C232 3.5053 no . 1_455
H172 H23A 3.0675 no . .
H172 H23B 3.3275 no . .
H172 H23G 3.0838 no . 1_455
H172 H23I 3.3745 no . 1_455
H172 H191 3.3938 no . .
H176 C123 2.9700 no . .
H176 C130 3.5078 no . .
H176 C139 3.3035 no . .
H176 C158 3.4190 no . .
H176 H16E 2.9341 no . 4_675
H176 H76A 3.3226 no . .
H176 H123 2.3255 no . .
H178 O22 3.0225 no . 2_566
H178 C51 3.5034 no . 2_566
H178 C103 3.5899 no . 2_566
H178 C110 3.5762 no . 2_566
H178 C123 2.8509 no . 2_566
H178 C205 3.0210 no . 2_566
H178 C222 3.3053 no . 2_566
H178 H11C 3.2095 no . 2_566
H178 H13E 3.0577 no . 3_845
H178 H51A 2.5343 no . 2_566
H178 H123 3.0004 no . 2_566
H178 H205 3.2852 no . 2_566
H183 O14 3.3941 no . 3_755
H183 C78 3.2838 no . 3_755
H183 C150 2.8049 no . 3_755
H183 C173 3.5669 no . 4_774
H183 C181 3.5273 no . 3_755
H183 C216 3.2560 no . 3_755
H183 H14E 3.4058 no . 3_755
H183 H17C 2.7515 no . 4_774
H183 H18E 2.9149 no . 3_755
H183 H20G 3.4574 no . 2_576
H183 H78 3.5153 no . 3_755
H183 H150 2.7392 no . 3_755
H183 H216 3.4690 no . 3_755
H186 Br3 3.4871 no . 1_655
H186 O9 2.7552 no . 1_655
H186 C129 3.4703 no . 1_655
H186 C177 3.3020 no . 1_655
H186 C230 3.5522 no . 1_655
H186 H17F 3.3160 no . 1_655
H186 H17H 3.1904 no . 1_655
H186 H23B 3.0186 no . 1_655
H186 H23C 3.2415 no . 1_655
H187 O174 2.6469 no . 2_576
H187 C96 3.4836 no . 1_655
H187 C203 3.3206 no . 2_576
H187 C231 3.3273 no . 2_576
H187 H18C 2.8023 no . 3_755
H187 H23D 2.8430 no . 2_576
H187 H23E 3.3586 no . 2_576
H187 H96 2.6595 no . 1_655
H188 O104 2.6919 no . .
H188 C133 2.9105 no . 4_774
H188 C165 3.0714 no . 4_774
H188 C206 3.4439 no . 4_774
H188 H13A 2.2200 no . 4_774
H188 H13B 2.7229 no . 4_774
H188 H165 2.7923 no . 4_774
H188 H206 3.4563 no . 4_774
H189 Br3 3.0771 no . 1_655
H189 O32 3.4910 no . .
H189 H14G 3.2236 no . .
H189 H20D 2.9790 no . 4_774
H189 H75 3.4583 no . .
H190 O20 3.5247 no . 1_455
H190 C111 3.0973 no . 1_455
H190 C143 3.4863 no . 1_455
H190 C187 3.2306 no . 1_455
H190 C215 3.5995 no . 1_455
H190 C226 3.2348 no . 1_455
H190 C229 3.4807 no . 1_455
H190 H19H 3.1415 no . 1_455
H190 H23I 3.3851 no . 1_455
H190 H77A 3.1176 no . 1_455
H190 H111 3.4540 no . 1_455
H190 H215 2.7013 no . 1_455
H191 C87 3.4809 no . .
H191 C141 3.2898 no . .
H191 C172 3.0200 no . .
H191 C194 3.0214 no . .
H191 C212 3.5138 no . .
H191 C213 3.2789 no . .
H191 C217 3.5161 no . .
H191 H87A 2.5544 no . .
H191 H172 3.3938 no . .
H191 H194 3.3978 no . .
H194 Br5 2.9453 no . 3_755
H194 O132 3.5417 no . .
H194 H11D 3.4238 no . .
H194 H23G 3.1320 no . 1_455
H194 H191 3.3978 no . .
H197 Br7 3.4988 no . 4_674
H197 O15 2.9901 no . 4_674
H197 H18E 3.5055 no . .
H197 H22A 3.5963 no . .
H197 H23F 3.4471 no . 4_674
H198 C159 3.2313 no . 2_576
H198 C167 3.5344 no . 2_576
H198 H15B 3.3962 no . 2_576
H198 H15C 2.3628 no . 2_576
H198 H84A 3.2145 no . 1_655
H198 H84B 3.4675 no . 1_655
H198 H167 3.0503 no . 2_576
H200 O14 3.3574 no . .
H200 C109 3.5094 no . .
H200 C127 3.3189 no . .
H200 C166 3.5895 no . .
H200 C181 2.8391 no . .
H200 H10A 3.4423 no . .
H200 H18D 2.4673 no . .
H200 H18E 2.4925 no . .
H200 H78 3.0090 no . .
H200 H86B 3.3619 no . .
H202 O153 2.6685 no . .
H202 C68 3.0859 no . .
H202 C220 3.5366 no . .
H202 H68A 2.6916 no . .
H202 H68B 2.5837 no . .
H202 H220 2.6773 no . .
H205 C67 3.0719 no . .
H205 C211 3.0814 no . .
H205 H67 2.8329 no . .
H205 H178 3.2852 no . 2_466
H205 H211 2.8542 no . .
H206 Br4 3.2668 no . 1_655
H206 O30 3.1172 no . 1_655
H206 H16A 3.0889 no . 4_775
H206 H18H 3.5040 no . 1_655
H206 H19I 3.3573 no . .
H206 H188 3.4563 no . 4_775
H208 O29 2.8356 no . .
H208 C56 3.4799 no . .
H208 C61 3.3505 no . .
H208 C62 3.0452 no . .
H208 C225 3.5874 no . .
H208 H22G 3.3790 no . .
H208 H56A 3.1405 no . .
H208 H56B 3.3387 no . .
H211 O22 3.3979 no . .
H211 C64 3.3831 no . .
H211 C97 3.5376 no . .
H211 C110 2.8256 no . .
H211 H11B 2.5660 no . .
H211 H11C 2.3492 no . .
H211 H14C 3.5078 no . .
H211 H87B 3.5498 no . .
H211 H205 2.8542 no . .
H212 C149 3.3391 no . 2_476
H212 C218 3.2088 no . 2_476
H212 H14I 2.9555 no . 2_476
H212 H14J 2.7949 no . 2_476
H212 H218 2.6994 no . 2_476
H213 Br5 3.5773 no . 3_755
H213 O48 3.0874 no . 3_755
H213 C192 3.1735 no . 3_755
H213 H19A 3.5822 no . 3_755
H213 H19B 2.7206 no . 3_755
H213 H19C 2.8026 no . 3_755
H213 H21A 3.5093 no . 3_755
H213 H167 3.5311 no . .
H214 Br7 3.1651 no . 4_674
H214 O15 3.3996 no . 4_674
H214 O144 3.4216 no . .
H214 C171 3.5233 no . .
H214 H14A 3.1150 no . .
H214 H22A 2.9935 no . .
H214 H122 3.3860 no . .
H214 H171 3.0848 no . .
H215 O42 3.1833 no . 1_655
H215 C63 3.5472 no . 1_655
H215 C190 3.3112 no . 1_655
H215 H23B 3.3417 no . 1_655
H215 H23I 2.7139 no . .
H215 H72 3.1343 no . .
H215 H190 2.7013 no . 1_655
H216 O12 2.6526 no . .
H216 O18 2.8996 no . 2_466
H216 C34 3.4685 no . 2_466
H216 C173 3.2674 no . 2_466
H216 C224 3.2193 no . 2_466
H216 H17A 2.9833 no . 2_466
H216 H17C 3.3385 no . 2_466
H216 H22D 3.4422 no . 2_466
H216 H22E 2.4962 no . 2_466
H216 H22F 3.2780 no . 2_466
H216 H22I 3.0470 no . .
H216 H183 3.4690 no . 3_745
H217 O25 3.2433 no . 3_755
H217 C66 3.5340 no . 3_755
H217 C223 3.2753 no . 3_755
H217 H19B 3.1360 no . 3_755
H217 H20F 2.9741 no . 2_476
H217 H167 3.1487 no . .
H217 H223 2.6980 no . 3_755
H218 O28 3.0187 no . 2_576
H218 C137 3.2330 no . 2_576
H218 C212 3.5213 no . 2_576
H218 H13F 2.8181 no . 2_576
H218 H13G 2.7245 no . 2_576
H218 H15C 3.5936 no . 2_576
H218 H76B 3.2310 no . .
H218 H212 2.6994 no . 2_576
H219 O30 2.8145 no . 1_655
H219 C33 3.4302 no . 1_655
H219 C84 3.1594 no . 1_655
H219 C184 3.1559 no . 1_655
H219 H18F 2.9576 no . 1_655
H219 H18H 3.1291 no . 1_655
H219 H84A 3.3539 no . 1_655
H219 H84B 2.9696 no . 1_655
H219 H84C 2.6671 no . 1_655
H220 C193 3.4316 no . .
H220 C202 3.0888 no . .
H220 C229 3.5492 no . .
H220 H19D 2.9523 no . .
H220 H19E 2.9820 no . .
H220 H202 2.6773 no . .
H220 H229 3.4857 no . .
H222 O21 2.9391 no . 4_775
H222 O90 2.8421 no . .
H222 C115 3.4197 no . 4_775
H222 C136 3.2655 no . 4_775
H222 C201 3.0802 no . 4_775
H222 H13C 2.8944 no . 4_775
H222 H13E 3.4109 no . 4_775
H222 H19K 3.5915 no . .
H222 H20A 3.4906 no . 4_775
H222 H20B 2.5178 no . 4_775
H222 H20C 2.8350 no . 4_775
H223 C125 3.4439 no . 4_774
H223 C165 3.2569 no . 4_774
H223 C198 3.5174 no . 4_774
H223 C206 3.2319 no . 4_774
H223 C217 3.5948 no . 3_745
H223 C218 3.5592 no . 4_774
H223 C219 3.3686 no . 4_774
H223 H13A 3.1608 no . 4_774
H223 H18H 2.9326 no . 4_674
H223 H217 2.6980 no . 3_745
H226 O37 2.8761 no . .
H226 C17 3.3378 no . .
H226 C185 3.1540 no . .
H226 C195 3.4183 no . .
H226 H18I 3.4046 no . .
H226 H18J 2.8496 no . .
H226 H18K 2.7315 no . .
H226 H19F 3.1765 no . .
H226 H19H 3.5603 no . .
H226 H72 3.5561 no . .
H228 Br8 3.5116 no . 4_775
H228 C34 3.5706 no . .
H228 C62 3.4409 no . .
H228 C161 3.3305 no . .
H228 H20C 2.8719 no . 4_775
H229 O24 3.5527 no . .
H229 C72 3.4619 no . .
H229 C221 3.1120 no . .
H229 H18I 3.2573 no . .
H229 H18J 3.5040 no . .
H229 H22B 3.3370 no . .
H229 H22C 2.2716 no . .
H229 H68A 3.4671 no . .
H229 H72 2.9236 no . .
H229 H220 3.4857 no . .
H233 C195 3.4828 no . 1_455
H233 H11B 2.6970 no . .
H233 H17F 2.7485 no . .
H233 H19 2.9172 no . .
H233 H19G 3.0974 no . 1_455
H233 H19H 2.9829 no . 1_455

#==============================================================================

#==============================================================================
# Additional structures and associated data_? identifiers
# should be added at this point if there is more than one 
# structure analysis in the CIF.

#==============================================================================
#     End of CIF
#==============================================================================
