# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_Trans_OH2Tol2_porphyrin
_database_code_depnum_ccdc_archive 'CCDC 1481430'
_audit_update_record             
;
2016-05-23 deposited with the CCDC.
2016-08-08 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C46 H34 N4 O2'
_chemical_formula_moiety         'C46 H34 N4 O2'
_chemical_formula_weight         674.80
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   10.4487(11)
_cell_length_b                   8.0623(8)
_cell_length_c                   20.834(2)
_cell_angle_alpha                90.0000
_cell_angle_beta                 100.701(7)
_cell_angle_gamma                90.0000
_cell_volume                     1724.5(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    4362
_cell_measurement_theta_min      3.21
_cell_measurement_theta_max      27.41
_cell_measurement_temperature    150
#------------------------------------------------------------------------------
_exptl_crystal_description       platlet
_exptl_crystal_colour            purple
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.040
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             708.00
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.462
_exptl_absorpt_correction_T_max  0.997

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

_diffrn_ambient_temperature      150
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            9534
_diffrn_reflns_av_R_equivalents  0.0479
_diffrn_reflns_theta_max         27.43
_diffrn_reflns_theta_full        27.43
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_standards_number         0
_diffrn_standards_interval_count .
_diffrn_standards_decay_%        ?

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

_refine_special_details          
;
    Refinement was performed using all reflections. The weighted 
    R-factor (wR) 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             3898
_reflns_number_gt                2458
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0657
_refine_ls_wR_factor_ref         0.2450
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         3898
_refine_ls_number_parameters     237
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1471P)²+0.0373P] 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         0.530
_refine_diff_density_min         -0.470
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
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)
;
N N 0.0061 0.0033
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;

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

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.3154(2) 0.9019(3) 0.41088(11) 0.0494(6) Uani 1.0 4 d . . .
N1 N 0.08731(19) 0.2194(3) 0.54094(10) 0.0325(5) Uani 1.0 4 d . . .
N2 N 0.05204(19) 0.0638(3) 0.41352(11) 0.0330(5) Uani 1.0 4 d . . .
C1 C 0.1003(3) 0.2580(4) 0.60613(13) 0.0344(6) Uani 1.0 4 d . . .
C2 C 0.1761(3) 0.4070(4) 0.61626(13) 0.0411(7) Uani 1.0 4 d . . .
C3 C 0.2105(3) 0.4500(4) 0.55949(14) 0.0407(7) Uani 1.0 4 d . . .
C4 C 0.1551(3) 0.3323(3) 0.51042(13) 0.0341(6) Uani 1.0 4 d . . .
C5 C 0.1684(3) 0.3277(3) 0.44480(13) 0.0334(6) Uani 1.0 4 d . . .
C6 C 0.2569(3) 0.4523(3) 0.42292(13) 0.0351(6) Uani 1.0 4 d . . .
C7 C 0.2380(3) 0.6241(4) 0.42683(13) 0.0355(6) Uani 1.0 4 d . . .
C8 C 0.3270(3) 0.7325(4) 0.40713(14) 0.0394(7) Uani 1.0 4 d . . .
C9 C 0.4327(3) 0.6731(4) 0.38283(15) 0.0428(7) Uani 1.0 4 d . . .
C10 C 0.4512(3) 0.5041(4) 0.37917(15) 0.0453(7) Uani 1.0 4 d . . .
C11 C 0.3651(3) 0.3940(4) 0.39945(15) 0.0415(7) Uani 1.0 4 d . . .
C12 C 0.1125(3) 0.2052(3) 0.39917(13) 0.0336(6) Uani 1.0 4 d . . .
C13 C 0.1116(3) 0.2169(4) 0.32987(14) 0.0395(7) Uani 1.0 4 d . . .
C14 C 0.0513(3) 0.0791(4) 0.30235(14) 0.0397(7) Uani 1.0 4 d . . .
C15 C 0.0144(3) -0.0174(4) 0.35464(12) 0.0329(6) Uani 1.0 4 d . . .
C16 C 0.0527(3) 0.1679(4) 0.65463(13) 0.0341(6) Uani 1.0 4 d . . .
C17 C 0.0784(3) 0.2423(4) 0.72170(12) 0.0349(6) Uani 1.0 4 d . . .
C18 C -0.0207(3) 0.3249(4) 0.74587(14) 0.0402(7) Uani 1.0 4 d . . .
C19 C 0.0028(3) 0.3930(4) 0.80820(14) 0.0411(7) Uani 1.0 4 d . . .
C20 C 0.1246(3) 0.3781(4) 0.84918(13) 0.0396(7) Uani 1.0 4 d . . .
C21 C 0.2236(3) 0.2978(4) 0.82451(14) 0.0392(7) Uani 1.0 4 d . . .
C22 C 0.2012(3) 0.2316(4) 0.76160(13) 0.0376(6) Uani 1.0 4 d . . .
C23 C 0.1486(4) 0.4416(4) 0.91851(15) 0.0516(8) Uani 1.0 4 d . . .
H1 H 0.2443 0.9256 0.4220 0.0593 Uiso 1.0 4 calc R . .
H2 H 0.1983 0.4655 0.6563 0.0493 Uiso 1.0 4 calc R . .
H2A H 0.0396 0.0310 0.4522 0.0396 Uiso 1.0 4 calc R . .
H3 H 0.2627 0.5427 0.5529 0.0488 Uiso 1.0 4 calc R . .
H7 H 0.1649 0.6661 0.4428 0.0426 Uiso 1.0 4 calc R . .
H9 H 0.4921 0.7480 0.3688 0.0514 Uiso 1.0 4 calc R . .
H10 H 0.5237 0.4628 0.3625 0.0544 Uiso 1.0 4 calc R . .
H11 H 0.3798 0.2780 0.3974 0.0498 Uiso 1.0 4 calc R . .
H13 H 0.1466 0.3045 0.3079 0.0475 Uiso 1.0 4 calc R . .
H14 H 0.0361 0.0509 0.2573 0.0477 Uiso 1.0 4 calc R . .
H18 H -0.1048 0.3345 0.7194 0.0482 Uiso 1.0 4 calc R . .
H19 H -0.0651 0.4508 0.8233 0.0494 Uiso 1.0 4 calc R . .
H21 H 0.3076 0.2881 0.8510 0.0471 Uiso 1.0 4 calc R . .
H22 H 0.2702 0.1785 0.7457 0.0451 Uiso 1.0 4 calc R . .
H23A H 0.0724 0.4183 0.9383 0.0620 Uiso 1.0 4 calc R . .
H23B H 0.1637 0.5616 0.9185 0.0620 Uiso 1.0 4 calc R . .
H23C H 0.2252 0.3863 0.9438 0.0620 Uiso 1.0 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_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
O1 C8 1.375(4) yes . .
N1 C1 1.375(4) yes . .
N1 C4 1.379(4) yes . .
N2 C12 1.363(4) yes . .
N2 C15 1.381(4) yes . .
C1 C2 1.433(4) yes . .
C1 C16 1.408(4) yes . .
C2 C3 1.344(5) yes . .
C3 C4 1.436(4) yes . .
C4 C5 1.400(4) yes . .
C5 C6 1.493(4) yes . .
C5 C12 1.419(4) yes . .
C6 C7 1.403(4) yes . .
C6 C11 1.394(4) yes . .
C7 C8 1.392(4) yes . .
C8 C9 1.384(5) yes . .
C9 C10 1.381(5) yes . .
C10 C11 1.384(5) yes . .
C12 C13 1.445(4) yes . .
C13 C14 1.351(4) yes . .
C14 C15 1.448(4) yes . .
C15 C16 1.397(4) yes . 3_556
C16 C17 1.499(4) yes . .
C17 C18 1.401(4) yes . .
C17 C22 1.396(4) yes . .
C18 C19 1.389(4) yes . .
C19 C20 1.400(4) yes . .
C20 C21 1.397(5) yes . .
C20 C23 1.509(4) yes . .
C21 C22 1.394(4) yes . .
O1 H1 0.840 no . .
N2 H2A 0.880 no . .
C2 H2 0.950 no . .
C3 H3 0.950 no . .
C7 H7 0.950 no . .
C9 H9 0.950 no . .
C10 H10 0.950 no . .
C11 H11 0.950 no . .
C13 H13 0.950 no . .
C14 H14 0.950 no . .
C18 H18 0.950 no . .
C19 H19 0.950 no . .
C21 H21 0.950 no . .
C22 H22 0.950 no . .
C23 H23A 0.980 no . .
C23 H23B 0.980 no . .
C23 H23C 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
C1 N1 C4 109.9(2) yes . . .
C12 N2 C15 105.6(3) yes . . .
N1 C1 C2 106.6(3) yes . . .
N1 C1 C16 127.5(3) yes . . .
C2 C1 C16 125.9(3) yes . . .
C1 C2 C3 108.5(3) yes . . .
C2 C3 C4 108.5(3) yes . . .
N1 C4 C3 106.4(3) yes . . .
N1 C4 C5 125.9(3) yes . . .
C3 C4 C5 127.8(3) yes . . .
C4 C5 C6 117.4(3) yes . . .
C4 C5 C12 124.7(3) yes . . .
C6 C5 C12 117.7(3) yes . . .
C5 C6 C7 123.0(3) yes . . .
C5 C6 C11 117.9(3) yes . . .
C7 C6 C11 119.1(3) yes . . .
C6 C7 C8 119.6(3) yes . . .
O1 C8 C7 122.4(3) yes . . .
O1 C8 C9 116.7(3) yes . . .
C7 C8 C9 120.9(3) yes . . .
C8 C9 C10 119.4(3) yes . . .
C9 C10 C11 120.7(3) yes . . .
C6 C11 C10 120.4(3) yes . . .
N2 C12 C5 125.8(3) yes . . .
N2 C12 C13 110.9(3) yes . . .
C5 C12 C13 123.3(3) yes . . .
C12 C13 C14 106.6(3) yes . . .
C13 C14 C15 106.9(3) yes . . .
N2 C15 C14 110.0(3) yes . . .
N2 C15 C16 126.0(3) yes . . 3_556
C14 C15 C16 124.0(3) yes . . 3_556
C1 C16 C15 125.7(3) yes . . 3_556
C1 C16 C17 115.9(3) yes . . .
C15 C16 C17 118.4(3) yes 3_556 . .
C16 C17 C18 120.6(3) yes . . .
C16 C17 C22 121.1(3) yes . . .
C18 C17 C22 118.3(3) yes . . .
C17 C18 C19 120.6(3) yes . . .
C18 C19 C20 121.3(3) yes . . .
C19 C20 C21 117.8(3) yes . . .
C19 C20 C23 121.7(3) yes . . .
C21 C20 C23 120.5(3) yes . . .
C20 C21 C22 121.1(3) yes . . .
C17 C22 C21 120.8(3) yes . . .
C8 O1 H1 109.469 no . . .
C12 N2 H2A 127.213 no . . .
C15 N2 H2A 127.210 no . . .
C1 C2 H2 125.752 no . . .
C3 C2 H2 125.739 no . . .
C2 C3 H3 125.735 no . . .
C4 C3 H3 125.734 no . . .
C6 C7 H7 120.220 no . . .
C8 C7 H7 120.216 no . . .
C8 C9 H9 120.305 no . . .
C10 C9 H9 120.311 no . . .
C9 C10 H10 119.638 no . . .
C11 C10 H10 119.626 no . . .
C6 C11 H11 119.815 no . . .
C10 C11 H11 119.821 no . . .
C12 C13 H13 126.671 no . . .
C14 C13 H13 126.685 no . . .
C13 C14 H14 126.543 no . . .
C15 C14 H14 126.553 no . . .
C17 C18 H18 119.678 no . . .
C19 C18 H18 119.681 no . . .
C18 C19 H19 119.354 no . . .
C20 C19 H19 119.372 no . . .
C20 C21 H21 119.449 no . . .
C22 C21 H21 119.433 no . . .
C17 C22 H22 119.619 no . . .
C21 C22 H22 119.613 no . . .
C20 C23 H23A 109.473 no . . .
C20 C23 H23B 109.465 no . . .
C20 C23 H23C 109.474 no . . .
H23A C23 H23B 109.468 no . . .
H23A C23 H23C 109.474 no . . .
H23B C23 H23C 109.473 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
C1 N1 C4 C3 -1.5(3) no . . . .
C1 N1 C4 C5 177.1(2) no . . . .
C4 N1 C1 C2 2.4(3) no . . . .
C4 N1 C1 C16 -175.9(2) no . . . .
C12 N2 C15 C14 -0.9(3) no . . . .
C12 N2 C15 C16 -179.3(2) no . . . 3_556
C15 N2 C12 C5 -179.6(2) no . . . .
C15 N2 C12 C13 1.1(3) no . . . .
N1 C1 C2 C3 -2.4(3) no . . . .
N1 C1 C16 C15 2.0(4) no . . . 3_556
N1 C1 C16 C17 -178.4(2) no . . . .
C2 C1 C16 C15 -175.8(3) no . . . 3_556
C2 C1 C16 C17 3.7(4) no . . . .
C16 C1 C2 C3 175.9(3) no . . . .
C1 C2 C3 C4 1.5(3) no . . . .
C2 C3 C4 N1 -0.0(3) no . . . .
C2 C3 C4 C5 -178.5(3) no . . . .
N1 C4 C5 C6 -174.0(2) no . . . .
N1 C4 C5 C12 0.5(4) no . . . .
C3 C4 C5 C6 4.2(4) no . . . .
C3 C4 C5 C12 178.7(3) no . . . .
C4 C5 C6 C7 -59.9(3) no . . . .
C4 C5 C6 C11 118.1(3) no . . . .
C4 C5 C12 N2 -8.7(4) no . . . .
C4 C5 C12 C13 170.6(2) no . . . .
C6 C5 C12 N2 165.9(2) no . . . .
C6 C5 C12 C13 -14.9(4) no . . . .
C12 C5 C6 C7 125.2(3) no . . . .
C12 C5 C6 C11 -56.8(3) no . . . .
C5 C6 C7 C8 178.2(2) no . . . .
C5 C6 C11 C10 -179.3(2) no . . . .
C7 C6 C11 C10 -1.2(4) no . . . .
C11 C6 C7 C8 0.2(4) no . . . .
C6 C7 C8 O1 -178.7(3) no . . . .
C6 C7 C8 C9 1.0(4) no . . . .
O1 C8 C9 C10 178.6(2) no . . . .
C7 C8 C9 C10 -1.1(4) no . . . .
C8 C9 C10 C11 0.1(4) no . . . .
C9 C10 C11 C6 1.1(4) no . . . .
N2 C12 C13 C14 -0.9(3) no . . . .
C5 C12 C13 C14 179.8(3) no . . . .
C12 C13 C14 C15 0.3(3) no . . . .
C13 C14 C15 N2 0.4(3) no . . . .
C13 C14 C15 C16 178.8(3) no . . . 3_556
N2 C15 C16 C1 4.0(4) no . . 3_556 3_556
N2 C15 C16 C17 -176.4(2) no . . 3_556 3_556
C14 C15 C16 C1 -174.1(3) no . . 3_556 3_556
C14 C15 C16 C17 5.4(4) no . . 3_556 3_556
C1 C16 C17 C18 102.9(3) no . . . .
C1 C16 C17 C22 -77.0(3) no . . . .
C15 C16 C17 C18 -77.5(3) no 3_556 . . .
C15 C16 C17 C22 102.6(3) no 3_556 . . .
C16 C17 C18 C19 179.6(3) no . . . .
C16 C17 C22 C21 -178.5(2) no . . . .
C18 C17 C22 C21 1.6(4) no . . . .
C22 C17 C18 C19 -0.5(4) no . . . .
C17 C18 C19 C20 -1.5(5) no . . . .
C18 C19 C20 C21 2.4(4) no . . . .
C18 C19 C20 C23 -175.9(3) no . . . .
C19 C20 C21 C22 -1.3(4) no . . . .
C23 C20 C21 C22 177.0(3) no . . . .
C20 C21 C22 C17 -0.7(4) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
N1 N2 2.897(3) no . .
N1 N2 2.957(3) no . 3_556
N1 C12 3.016(4) no . .
N1 C15 3.062(4) no . 3_556
N2 C1 3.031(4) no . 3_556
N2 C4 3.019(4) no . .
C1 C18 3.425(5) no . .
C1 C22 3.222(4) no . .
C2 C17 2.909(4) no . .
C2 C22 3.308(4) no . .
C3 C6 2.974(5) no . .
C3 C7 3.160(4) no . .
C4 C7 3.143(4) no . .
C4 C11 3.506(5) no . .
C5 C15 3.569(4) no . .
C6 C9 2.795(4) no . .
C6 C13 2.928(4) no . .
C7 C10 2.776(5) no . .
C8 C11 2.767(4) no . .
C11 C12 3.046(4) no . .
C11 C13 3.119(4) no . .
C12 C16 3.545(4) no . 3_556
C13 C16 3.589(4) no . 3_556
C14 C17 2.924(4) no . 3_556
C14 C18 3.406(4) no . 3_556
C15 C18 3.254(4) no . 3_556
C15 C22 3.449(4) no . 3_556
C17 C20 2.830(4) no . .
C18 C21 2.774(4) no . .
C19 C22 2.771(5) no . .
O1 N2 3.055(3) no . 1_565
O1 C12 3.216(4) no . 1_565
O1 C13 3.535(4) no . 1_565
O1 C14 3.528(4) no . 1_565
O1 C15 3.213(4) no . 1_565
O1 C19 3.564(4) no . 4_564
O1 C23 3.519(4) no . 2_556
N1 C23 3.533(4) no . 2_546
N2 O1 3.055(3) no . 1_545
C2 C21 3.474(4) no . 2_556
C3 C10 3.548(4) no . 3_666
C10 C3 3.548(4) no . 3_666
C11 C19 3.472(5) no . 4_554
C12 O1 3.216(4) no . 1_545
C13 O1 3.535(4) no . 1_545
C14 O1 3.528(4) no . 1_545
C15 O1 3.213(4) no . 1_545
C15 C21 3.471(4) no . 4_454
C19 O1 3.564(4) no . 4_465
C19 C11 3.472(5) no . 4_455
C21 C2 3.474(4) no . 2_546
C21 C15 3.471(4) no . 4_555
C23 O1 3.519(4) no . 2_546
C23 N1 3.533(4) no . 2_556
O1 H7 2.6298 no . .
O1 H9 2.5137 no . .
N1 H2 3.1668 no . .
N1 H2A 2.3731 no . .
N1 H2A 2.4344 no . 3_556
N1 H3 3.1692 no . .
N2 H2A 3.2131 no . 3_556
N2 H13 3.2228 no . .
N2 H14 3.2296 no . .
C1 H2A 2.8955 no . 3_556
C1 H3 3.1740 no . .
C1 H18 3.5236 no . .
C1 H22 3.1786 no . .
C2 H22 3.2633 no . .
C3 H7 2.9566 no . .
C4 H2 3.1768 no . .
C4 H2A 2.8779 no . .
C4 H7 3.0483 no . .
C5 H2A 2.7629 no . .
C5 H3 2.8679 no . .
C5 H7 2.7284 no . .
C5 H11 2.6134 no . .
C5 H13 2.8242 no . .
C6 H3 2.7946 no . .
C6 H10 3.2654 no . .
C6 H13 2.7320 no . .
C7 H1 2.4343 no . .
C7 H3 2.6734 no . .
C7 H9 3.2718 no . .
C7 H11 3.2707 no . .
C7 H13 3.5790 no . .
C8 H3 3.5744 no . .
C8 H10 3.2441 no . .
C9 H1 3.0466 no . .
C9 H7 3.2701 no . .
C9 H11 3.2571 no . .
C11 H7 3.2721 no . .
C11 H9 3.2607 no . .
C11 H13 2.7844 no . .
C12 H11 2.8613 no . .
C12 H14 3.1694 no . .
C13 H2A 3.1651 no . .
C13 H11 2.9345 no . .
C14 H2A 3.1706 no . .
C14 H18 3.4248 no . 3_556
C15 H13 3.1758 no . .
C15 H18 3.2169 no . 3_556
C15 H22 3.5487 no . 3_556
C16 H2 2.8383 no . .
C16 H2A 2.7671 no . 3_556
C16 H14 2.8233 no . 3_556
C16 H18 2.6750 no . .
C16 H22 2.6784 no . .
C17 H2 2.7012 no . .
C17 H14 2.7214 no . 3_556
C17 H19 3.2762 no . .
C17 H21 3.2768 no . .
C18 H2 3.4039 no . .
C18 H14 3.0343 no . 3_556
C18 H22 3.2619 no . .
C19 H21 3.2559 no . .
C19 H23A 2.6799 no . .
C19 H23B 2.9192 no . .
C19 H23C 3.3081 no . .
C20 H18 3.2825 no . .
C20 H22 3.2820 no . .
C21 H19 3.2548 no . .
C21 H23A 3.2323 no . .
C21 H23B 3.0342 no . .
C21 H23C 2.5822 no . .
C22 H2 2.8884 no . .
C22 H14 3.3356 no . 3_556
C22 H18 3.2616 no . .
C23 H19 2.6982 no . .
C23 H21 2.6716 no . .
H1 H7 2.3207 no . .
H1 H9 3.3240 no . .
H2 H3 2.4536 no . .
H2 H22 2.9776 no . .
H2A H2A 2.3488 no . 3_556
H3 H7 2.5349 no . .
H9 H10 2.3298 no . .
H10 H11 2.3263 no . .
H11 H13 2.7876 no . .
H13 H14 2.4842 no . .
H14 H18 3.2054 no . 3_556
H18 H19 2.3252 no . .
H19 H23A 2.5675 no . .
H19 H23B 2.9475 no . .
H19 H23C 3.5977 no . .
H21 H22 2.3304 no . .
H21 H23A 3.4792 no . .
H21 H23B 3.1440 no . .
H21 H23C 2.3915 no . .
O1 H2A 3.3239 no . 1_565
O1 H11 3.1302 no . 1_565
O1 H19 2.6730 no . 4_564
O1 H23A 3.1467 no . 2_556
O1 H23A 3.0114 no . 4_564
O1 H23C 3.1373 no . 2_556
N1 H7 2.8714 no . 3_566
N1 H23B 2.8783 no . 2_546
N1 H23C 3.3043 no . 2_546
N2 H1 2.2754 no . 1_545
N2 H7 3.4316 no . 1_545
N2 H21 2.8996 no . 4_454
C1 H7 2.8364 no . 3_566
C1 H23B 3.0532 no . 2_546
C2 H7 3.5960 no . 3_566
C2 H10 3.2589 no . 3_666
C2 H21 3.1452 no . 2_556
C2 H22 3.5745 no . 2_556
C2 H23B 3.3957 no . 2_546
C3 H9 3.5653 no . 3_666
C3 H10 3.0282 no . 3_666
C3 H21 3.3277 no . 2_556
C3 H23B 3.3939 no . 2_546
C3 H23C 3.5847 no . 2_556
C4 H23B 3.0820 no . 2_546
C5 H1 3.3923 no . 1_545
C6 H18 3.5381 no . 3_566
C7 H18 3.1228 no . 3_566
C7 H23C 3.3914 no . 2_556
C8 H18 3.2177 no . 3_566
C8 H19 3.4020 no . 4_564
C8 H23A 3.5309 no . 2_556
C8 H23C 3.4804 no . 2_556
C9 H14 3.1548 no . 2_555
C9 H19 3.2775 no . 4_564
C9 H23B 3.2067 no . 4_564
C10 H3 3.0840 no . 3_666
C10 H14 2.8955 no . 2_555
C11 H19 3.3472 no . 4_554
C11 H23A 3.3213 no . 4_554
C12 H1 2.6386 no . 1_545
C12 H21 3.1577 no . 4_454
C13 H1 3.1838 no . 1_545
C13 H21 3.2870 no . 4_454
C14 H1 3.1540 no . 1_545
C14 H10 3.5066 no . 2_545
C14 H21 3.1014 no . 4_454
C14 H22 3.5426 no . 4_454
C15 H1 2.5892 no . 1_545
C15 H7 3.3602 no . 1_545
C15 H21 2.8331 no . 4_454
C16 H1 3.3028 no . 3_566
C16 H7 3.0611 no . 3_566
C16 H21 3.4031 no . 2_546
C17 H10 3.5065 no . 4_455
C18 H10 3.3299 no . 4_455
C18 H11 3.5982 no . 4_455
C18 H13 3.3716 no . 3_566
C19 H9 3.1678 no . 4_465
C19 H10 3.0771 no . 4_455
C19 H11 2.8084 no . 4_455
C19 H13 3.5830 no . 3_566
C20 H3 3.4593 no . 2_546
C20 H9 3.3733 no . 4_465
C20 H10 2.9753 no . 4_455
C20 H11 3.1754 no . 4_455
C20 H22 3.4335 no . 2_556
C21 H2 2.8071 no . 2_546
C21 H3 3.2611 no . 2_546
C21 H10 3.1653 no . 4_455
C21 H22 3.4060 no . 2_556
C22 H2 2.8212 no . 2_546
C22 H10 3.4302 no . 4_455
C23 H1 3.3056 no . 2_546
C23 H3 3.3698 no . 2_546
C23 H9 3.0619 no . 4_465
C23 H11 3.2793 no . 4_455
H1 N2 2.2754 no . 1_565
H1 C5 3.3923 no . 1_565
H1 C12 2.6386 no . 1_565
H1 C13 3.1838 no . 1_565
H1 C14 3.1540 no . 1_565
H1 C15 2.5892 no . 1_565
H1 C16 3.3028 no . 3_566
H1 C23 3.3056 no . 2_556
H1 H2A 2.4884 no . 1_565
H1 H11 3.2575 no . 1_565
H1 H19 3.2723 no . 4_564
H1 H23A 3.1739 no . 2_556
H1 H23B 3.4611 no . 2_556
H1 H23C 2.7729 no . 2_556
H2 C21 2.8071 no . 2_556
H2 C22 2.8212 no . 2_556
H2 H10 3.0576 no . 3_666
H2 H21 2.6055 no . 2_556
H2 H22 2.6403 no . 2_556
H2A O1 3.3239 no . 1_545
H2A H1 2.4884 no . 1_545
H2A H7 3.2409 no . 1_545
H2A H21 3.2475 no . 4_454
H2A H23C 3.1812 no . 2_546
H2A H23C 3.3248 no . 4_454
H3 C10 3.0840 no . 3_666
H3 C20 3.4593 no . 2_556
H3 C21 3.2611 no . 2_556
H3 C23 3.3698 no . 2_556
H3 H10 2.5737 no . 3_666
H3 H21 3.0008 no . 2_556
H3 H23A 3.4723 no . 2_556
H3 H23C 2.7738 no . 2_556
H7 N1 2.8714 no . 3_566
H7 N2 3.4316 no . 1_565
H7 C1 2.8364 no . 3_566
H7 C2 3.5960 no . 3_566
H7 C15 3.3602 no . 1_565
H7 C16 3.0611 no . 3_566
H7 H2A 3.2409 no . 1_565
H7 H18 3.3203 no . 3_566
H7 H23C 3.0077 no . 2_556
H9 C3 3.5653 no . 3_666
H9 C19 3.1678 no . 4_564
H9 C20 3.3733 no . 4_564
H9 C23 3.0619 no . 4_564
H9 H14 3.0376 no . 2_555
H9 H19 2.6348 no . 4_564
H9 H23A 3.0959 no . 4_564
H9 H23B 2.4397 no . 4_564
H10 C2 3.2589 no . 3_666
H10 C3 3.0282 no . 3_666
H10 C14 3.5066 no . 2_555
H10 C17 3.5065 no . 4_554
H10 C18 3.3299 no . 4_554
H10 C19 3.0771 no . 4_554
H10 C20 2.9753 no . 4_554
H10 C21 3.1653 no . 4_554
H10 C22 3.4302 no . 4_554
H10 H2 3.0576 no . 3_666
H10 H3 2.5737 no . 3_666
H10 H14 2.5593 no . 2_555
H10 H19 3.5171 no . 4_554
H10 H23A 3.4484 no . 4_554
H11 O1 3.1302 no . 1_545
H11 C18 3.5982 no . 4_554
H11 C19 2.8084 no . 4_554
H11 C20 3.1754 no . 4_554
H11 C23 3.2793 no . 4_554
H11 H1 3.2575 no . 1_545
H11 H19 2.5383 no . 4_554
H11 H23A 2.5769 no . 4_554
H13 C18 3.3716 no . 3_566
H13 C19 3.5830 no . 3_566
H13 H18 2.9827 no . 3_566
H13 H19 3.3511 no . 3_566
H14 C9 3.1548 no . 2_545
H14 C10 2.8955 no . 2_545
H14 H9 3.0376 no . 2_545
H14 H10 2.5593 no . 2_545
H14 H21 3.5959 no . 4_454
H14 H22 3.5052 no . 4_454
H18 C6 3.5381 no . 3_566
H18 C7 3.1228 no . 3_566
H18 C8 3.2177 no . 3_566
H18 H7 3.3203 no . 3_566
H18 H13 2.9827 no . 3_566
H19 O1 2.6730 no . 4_465
H19 C8 3.4020 no . 4_465
H19 C9 3.2775 no . 4_465
H19 C11 3.3472 no . 4_455
H19 H1 3.2723 no . 4_465
H19 H9 2.6348 no . 4_465
H19 H10 3.5171 no . 4_455
H19 H11 2.5383 no . 4_455
H19 H13 3.3511 no . 3_566
H21 N2 2.8996 no . 4_555
H21 C2 3.1452 no . 2_546
H21 C3 3.3277 no . 2_546
H21 C12 3.1577 no . 4_555
H21 C13 3.2870 no . 4_555
H21 C14 3.1014 no . 4_555
H21 C15 2.8331 no . 4_555
H21 C16 3.4031 no . 2_556
H21 H2 2.6055 no . 2_546
H21 H2A 3.2475 no . 4_555
H21 H3 3.0008 no . 2_546
H21 H14 3.5959 no . 4_555
H22 C2 3.5745 no . 2_546
H22 C14 3.5426 no . 4_555
H22 C20 3.4335 no . 2_546
H22 C21 3.4060 no . 2_546
H22 H2 2.6403 no . 2_546
H22 H14 3.5052 no . 4_555
H23A O1 3.1467 no . 2_546
H23A O1 3.0114 no . 4_465
H23A C8 3.5309 no . 2_546
H23A C11 3.3213 no . 4_455
H23A H1 3.1739 no . 2_546
H23A H3 3.4723 no . 2_546
H23A H9 3.0959 no . 4_465
H23A H10 3.4484 no . 4_455
H23A H11 2.5769 no . 4_455
H23A H23A 3.4762 no . 3_567
H23B N1 2.8783 no . 2_556
H23B C1 3.0532 no . 2_556
H23B C2 3.3957 no . 2_556
H23B C3 3.3939 no . 2_556
H23B C4 3.0820 no . 2_556
H23B C9 3.2067 no . 4_465
H23B H1 3.4611 no . 2_546
H23B H9 2.4397 no . 4_465
H23C O1 3.1373 no . 2_546
H23C N1 3.3043 no . 2_556
H23C C3 3.5847 no . 2_546
H23C C7 3.3914 no . 2_546
H23C C8 3.4804 no . 2_546
H23C H1 2.7729 no . 2_546
H23C H2A 3.1812 no . 2_556
H23C H2A 3.3248 no . 4_555
H23C H3 2.7738 no . 2_546
H23C H7 3.0077 no . 2_546

#==============================================================================
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_D
_geom_hbond_site_symmetry_H
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DA
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_angle_DHA
_geom_hbond_publ_flag
O1 H1 N2 . . 1_565 3.055(3) 0.840 2.275 154.5 no
N2 H2A N1 . . . 2.897(3) 0.880 2.373 118.4 no
N2 H2A N1 . . 3_556 2.957(3) 0.880 2.434 118.5 no

#==============================================================================
# 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_Rmethoxy_Br1
_database_code_depnum_ccdc_archive 'CCDC 1481431'
_audit_update_record             
;
2016-05-23 deposited with the CCDC.
2016-08-08 downloaded from the CCDC.
;

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

_chemical_formula_sum            'C64 H95 Br O8'
_chemical_formula_moiety         'C64 H95 Br O8'
_chemical_formula_weight         1072.35
_chemical_melting_point          ?

#==============================================================================
# CRYSTAL DATA
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_Int_Tables_number      14
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 1/2+X,1/2-Y,1/2+Z
#------------------------------------------------------------------------------
_cell_length_a                   12.9612(8)
_cell_length_b                   25.9173(16)
_cell_length_c                   18.2147(12)
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.004(7)
_cell_angle_gamma                90.0000
_cell_volume                     6103.7(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    17072
_cell_measurement_theta_min      3.00
_cell_measurement_theta_max      27.40
_cell_measurement_temperature    150
#------------------------------------------------------------------------------
_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_crystal_density_diffrn    1.167
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2312.00
_exptl_absorpt_coefficient_mu    0.726
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_absorpt_correction_T_min  0.514
_exptl_absorpt_correction_T_max  0.865

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

_diffrn_ambient_temperature      150
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID II'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 10.000
_diffrn_reflns_number            48962
_diffrn_reflns_av_R_equivalents  0.0424
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_full        25.25
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_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             11026
_reflns_number_gt                7239
_reflns_threshold_expression     F²>2.0σ(F²)
_refine_ls_structure_factor_coef Fsqd
_refine_ls_R_factor_gt           0.0795
_refine_ls_wR_factor_ref         0.2801
_refine_ls_number_restraints     730
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_reflns         11022
_refine_ls_number_parameters     744
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w = 1/[σ²(Fo²)+(0.1705P)²+1.9826P] 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          0.006
_refine_diff_density_max         0.650
_refine_diff_density_min         -0.720
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016
;
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 -0.2901 2.4595
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.0106 0.0060
;
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 -0.25692(6) 0.19417(3) 0.66342(5) 0.0771(3) Uani 0.6000 4 d . . .
Br2 Br 0.4052(11) 0.1573(5) 0.5522(8) 0.103(4) Uani 0.0500 4 d . . .
Br3 Br 0.89403(14) 0.41075(8) 0.68096(13) 0.1006(7) Uani 0.3000 4 d . . .
Br4 Br 0.4211(9) 0.1645(4) 0.6629(5) 0.072(3) Uani 0.0500 4 d . . .
O1 O -0.08671(19) 0.27021(10) 0.79316(14) 0.0584(7) Uani 1.0 4 d . . .
O2 O -0.12857(19) 0.28757(11) 0.53094(14) 0.0592(7) Uani 1.0 4 d . . .
O3 O 0.14618(19) 0.22629(9) 0.50908(15) 0.0582(7) Uani 1.0 4 d . . .
O4 O 0.49845(19) 0.27961(10) 0.49085(16) 0.0626(7) Uani 1.0 4 d . . .
O5 O 0.6551(2) 0.42609(10) 0.52193(16) 0.0628(7) Uani 1.0 4 d . . .
O6 O 0.6889(2) 0.42033(11) 0.78556(16) 0.0671(8) Uani 1.0 4 d . . .
O7 O 0.55152(18) 0.27547(10) 0.76724(14) 0.0548(6) Uani 1.0 4 d . . .
O8 O 0.20483(19) 0.20917(10) 0.76754(15) 0.0570(7) Uani 1.0 4 d . . .
C1 C -0.2204(3) 0.26548(19) 0.6645(3) 0.0707(12) Uani 1.0 4 d . . .
C2 C -0.1082(3) 0.27797(15) 0.6628(3) 0.0562(9) Uani 1.0 4 d . . .
C3 C -0.0453(3) 0.28239(15) 0.7272(2) 0.0524(8) Uani 1.0 4 d . . .
C4 C 0.0566(3) 0.29999(14) 0.72802(19) 0.0487(8) Uani 1.0 4 d . . .
C5 C 0.0935(3) 0.31453(13) 0.66099(19) 0.0487(8) Uani 1.0 4 d . . .
C6 C 0.0340(3) 0.31020(13) 0.5944(2) 0.0482(8) Uani 1.0 4 d . . .
C7 C -0.0664(3) 0.29107(15) 0.5961(2) 0.0528(8) Uani 1.0 4 d . . .
C8 C -0.1252(4) 0.23791(17) 0.4955(3) 0.0656(11) Uani 1.0 4 d . . .
C9 C -0.0806(4) 0.21677(18) 0.8122(3) 0.0716(11) Uani 1.0 4 d . . .
C10 C 0.0746(3) 0.32725(14) 0.5224(2) 0.0520(8) Uani 1.0 4 d . . .
C11 C 0.0425(3) 0.38322(15) 0.5048(2) 0.0593(10) Uani 1.0 4 d . . .
C12 C 0.059(3) 0.3941(9) 0.4244(9) 0.075(4) Uani 0.292(7) 4 d . . .
C12a C 0.0393(13) 0.4003(5) 0.4257(5) 0.076(3) Uani 0.708(7) 4 d . . .
C13 C 0.0386(12) 0.4469(7) 0.3914(11) 0.078(3) Uani 0.292(7) 4 d . . .
C13a C -0.0101(7) 0.4537(3) 0.4134(4) 0.0726(17) Uani 0.708(7) 4 d . . .
C14 C -0.0760(12) 0.4586(7) 0.3816(11) 0.085(3) Uani 0.292(7) 4 d . . .
C14a C -0.0290(7) 0.4658(3) 0.3322(4) 0.0826(18) Uani 0.708(7) 4 d . . .
C15 C -0.1187(15) 0.5042(8) 0.3386(13) 0.097(3) Uani 0.292(7) 4 d . . .
C15a C -0.0758(7) 0.5184(3) 0.3133(5) 0.093(2) Uani 0.708(7) 4 d . . .
C16 C -0.2337(15) 0.5064(10) 0.3454(14) 0.098(4) Uani 0.292(7) 4 d . . .
C16a C -0.1881(7) 0.5235(4) 0.3321(6) 0.098(3) Uani 0.708(7) 4 d . . .
C17 C 0.1897(3) 0.31606(13) 0.51907(18) 0.0473(8) Uani 1.0 4 d . . .
C18 C 0.2661(3) 0.35387(14) 0.52141(18) 0.0494(8) Uani 1.0 4 d . . .
C19 C 0.3705(3) 0.34306(13) 0.51458(18) 0.0481(8) Uani 1.0 4 d . . .
C20 C 0.3964(3) 0.29153(14) 0.5041(2) 0.0516(8) Uani 1.0 4 d . . .
C21 C 0.3240(3) 0.25170(14) 0.5015(2) 0.0524(9) Uani 1.0 4 d . . .
C22 C 0.2219(3) 0.26483(14) 0.51143(19) 0.0505(8) Uani 1.0 4 d . . .
C23 C 0.3541(4) 0.19743(15) 0.4815(3) 0.0648(11) Uani 1.0 4 d . . .
C24 C 0.1473(4) 0.19498(16) 0.5737(3) 0.0651(11) Uani 1.0 4 d . . .
C25 C 0.5573(4) 0.25920(18) 0.5533(3) 0.0765(13) Uani 1.0 4 d . . .
C26 C 0.4527(3) 0.38472(14) 0.5139(2) 0.0526(8) Uani 1.0 4 d . . .
C27 C 0.4108(3) 0.43710(14) 0.4854(3) 0.0602(10) Uani 1.0 4 d . . .
C28 C 0.3683(4) 0.43679(16) 0.4055(3) 0.0650(10) Uani 1.0 4 d . . .
C29 C 0.4484(4) 0.42775(19) 0.3494(3) 0.0745(12) Uani 1.0 4 d . . .
C30 C 0.4041(4) 0.42997(19) 0.2712(3) 0.0746(12) Uani 1.0 4 d . . .
C31 C 0.4806(5) 0.4173(3) 0.2131(3) 0.0890(14) Uani 1.0 4 d . . .
C32 C 0.4337(5) 0.4179(3) 0.1356(3) 0.1055(18) Uani 1.0 4 d . . .
C33 C 0.5155(3) 0.39180(13) 0.5873(2) 0.0513(8) Uani 1.0 4 d . . .
C34 C 0.4768(3) 0.38048(13) 0.6545(2) 0.0497(8) Uani 1.0 4 d . . .
C35 C 0.5345(3) 0.38801(13) 0.7214(2) 0.0523(8) Uani 1.0 4 d . . .
C36 C 0.6331(3) 0.40852(14) 0.7196(3) 0.0565(9) Uani 1.0 4 d . . .
C37 C 0.6760(3) 0.42095(15) 0.6535(3) 0.0598(9) Uani 1.0 4 d . . .
C38 C 0.6159(3) 0.41211(14) 0.5888(3) 0.0546(9) Uani 1.0 4 d . . .
C39 C 0.7824(3) 0.44452(19) 0.6528(3) 0.0769(13) Uani 1.0 4 d . . .
C40 C 0.7631(4) 0.3810(2) 0.8095(4) 0.0920(16) Uani 1.0 4 d . . .
C41 C 0.7189(4) 0.38702(18) 0.4936(3) 0.0774(13) Uani 1.0 4 d . . .
C42 C 0.4901(3) 0.37666(14) 0.7953(2) 0.0523(8) Uani 1.0 4 d . . .
C43 C 0.4509(3) 0.42679(15) 0.8271(2) 0.0593(9) Uani 1.0 4 d . . .
C44 C 0.4251(4) 0.42387(17) 0.9080(3) 0.0683(11) Uani 1.0 4 d . . .
C45 C 0.3867(5) 0.4750(2) 0.9369(3) 0.0836(13) Uani 1.0 4 d . . .
C46 C 0.2985(5) 0.49941(19) 0.8915(3) 0.0867(13) Uani 1.0 4 d . . .
C47 C 0.2536(5) 0.5476(3) 0.9251(4) 0.1016(16) Uani 1.0 4 d . . .
C48 C 0.1760(7) 0.5733(3) 0.8699(5) 0.139(3) Uani 1.0 4 d . . .
C49 C 0.4124(3) 0.33283(13) 0.78921(18) 0.0477(8) Uani 1.0 4 d . . .
C50 C 0.3067(3) 0.33953(13) 0.79561(18) 0.0473(8) Uani 1.0 4 d . . .
C51 C 0.2364(3) 0.29917(13) 0.79115(18) 0.0458(8) Uani 1.0 4 d . . .
C52 C 0.2751(3) 0.25016(13) 0.77624(19) 0.0486(8) Uani 1.0 4 d . . .
C53 C 0.3789(3) 0.24152(14) 0.76619(19) 0.0509(8) Uani 1.0 4 d . . .
C54 C 0.4467(3) 0.28287(14) 0.77570(19) 0.0482(8) Uani 1.0 4 d . . .
C55 C 0.4169(4) 0.18997(15) 0.7395(3) 0.0659(11) Uani 1.0 4 d . . .
C56 C 0.2067(4) 0.17717(17) 0.8315(3) 0.0724(12) Uani 1.0 4 d . . .
C57 C 0.6047(3) 0.25254(18) 0.8307(3) 0.0678(11) Uani 1.0 4 d . . .
C58 C 0.1207(3) 0.30569(14) 0.8009(2) 0.0494(8) Uani 1.0 4 d . . .
C59 C 0.0902(3) 0.35588(14) 0.8390(2) 0.0525(9) Uani 1.0 4 d . . .
C60 C 0.1275(3) 0.35894(16) 0.9204(2) 0.0579(9) Uani 1.0 4 d . . .
C61 C 0.0827(4) 0.40550(17) 0.9580(3) 0.0643(10) Uani 1.0 4 d . . .
C62 C 0.1214(4) 0.4114(3) 1.0383(3) 0.0827(13) Uani 1.0 4 d . . .
C63 C 0.0819(5) 0.4589(3) 1.0751(4) 0.1076(18) Uani 1.0 4 d . . .
C64 C 0.1182(6) 0.4642(4) 1.1551(4) 0.135(3) Uani 1.0 4 d . . .
H1A H -0.2576 0.2823 0.6216 0.0848 Uiso 1.0 4 calc R . .
H1B H -0.2459 0.2812 0.7093 0.0848 Uiso 1.0 4 calc R . .
H1C H -0.2266 0.2291 0.6634 0.0848 Uiso 0.4000 4 calc R . .
H5 H 0.1618 0.3279 0.6606 0.0585 Uiso 1.0 4 calc R . .
H8A H -0.1493 0.2113 0.5285 0.0787 Uiso 1.0 4 calc R . .
H8B H -0.0541 0.2303 0.4840 0.0787 Uiso 1.0 4 calc R . .
H8C H -0.1701 0.2384 0.4499 0.0787 Uiso 1.0 4 calc R . .
H9A H -0.0081 0.2059 0.8160 0.0859 Uiso 1.0 4 calc R . .
H9B H -0.1192 0.1964 0.7742 0.0859 Uiso 1.0 4 calc R . .
H9C H -0.1105 0.2114 0.8596 0.0859 Uiso 1.0 4 calc R . .
H10 H 0.0383 0.3055 0.4833 0.0624 Uiso 1.0 4 calc R . .
H11A H -0.0311 0.3883 0.5140 0.0712 Uiso 1.0 4 calc R . .
H11B H 0.0846 0.4072 0.5368 0.0712 Uiso 1.0 4 calc R . .
H12A H 0.1320 0.3855 0.4168 0.0904 Uiso 0.292(7) 4 calc R . .
H12B H 0.0157 0.3693 0.3947 0.0904 Uiso 0.292(7) 4 calc R . .
H13A H 0.0687 0.4488 0.3430 0.0932 Uiso 0.292(7) 4 calc R . .
H13B H 0.0730 0.4733 0.4239 0.0932 Uiso 0.292(7) 4 calc R . .
H14A H -0.1095 0.4276 0.3589 0.1019 Uiso 0.292(7) 4 calc R . .
H14B H -0.1008 0.4615 0.4316 0.1019 Uiso 0.292(7) 4 calc R . .
H15A H -0.1039 0.5008 0.2863 0.1160 Uiso 0.292(7) 4 calc R . .
H15B H -0.0859 0.5363 0.3582 0.1160 Uiso 0.292(7) 4 calc R . .
H16A H -0.2608 0.4712 0.3492 0.1175 Uiso 0.292(7) 4 calc R . .
H16B H -0.2670 0.5233 0.3018 0.1175 Uiso 0.292(7) 4 calc R . .
H16C H -0.2482 0.5260 0.3895 0.1175 Uiso 0.292(7) 4 calc R . .
H18 H 0.2462 0.3888 0.5280 0.0593 Uiso 1.0 4 calc R . .
H23A H 0.4056 0.1998 0.4439 0.0777 Uiso 1.0 4 calc R . .
H23B H 0.2920 0.1803 0.4579 0.0777 Uiso 1.0 4 calc R . .
H23C H 0.3825 0.1750 0.5215 0.0777 Uiso 0.9500 4 calc R . .
H24A H 0.1357 0.2167 0.6164 0.0782 Uiso 1.0 4 calc R . .
H24B H 0.2145 0.1777 0.5814 0.0782 Uiso 1.0 4 calc R . .
H24C H 0.0924 0.1690 0.5677 0.0782 Uiso 1.0 4 calc R . .
H25A H 0.5248 0.2274 0.5693 0.0918 Uiso 1.0 4 calc R . .
H25B H 0.5596 0.2845 0.5934 0.0918 Uiso 1.0 4 calc R . .
H25C H 0.6277 0.2517 0.5402 0.0918 Uiso 1.0 4 calc R . .
H26 H 0.5028 0.3730 0.4780 0.0631 Uiso 1.0 4 calc R . .
H27A H 0.3553 0.4483 0.5165 0.0722 Uiso 1.0 4 calc R . .
H27B H 0.4672 0.4629 0.4912 0.0722 Uiso 1.0 4 calc R . .
H28A H 0.3339 0.4703 0.3945 0.0779 Uiso 1.0 4 calc R . .
H28B H 0.3149 0.4095 0.3992 0.0779 Uiso 1.0 4 calc R . .
H29A H 0.5034 0.4541 0.3565 0.0893 Uiso 1.0 4 calc R . .
H29B H 0.4806 0.3935 0.3585 0.0893 Uiso 1.0 4 calc R . .
H30A H 0.3761 0.4651 0.2614 0.0895 Uiso 1.0 4 calc R . .
H30B H 0.3454 0.4055 0.2654 0.0895 Uiso 1.0 4 calc R . .
H31A H 0.5379 0.4426 0.2174 0.1068 Uiso 1.0 4 calc R . .
H31B H 0.5105 0.3827 0.2238 0.1068 Uiso 1.0 4 calc R . .
H32A H 0.4034 0.4519 0.1245 0.1266 Uiso 1.0 4 calc R . .
H32B H 0.3796 0.3915 0.1298 0.1266 Uiso 1.0 4 calc R . .
H32C H 0.4873 0.4107 0.1016 0.1266 Uiso 1.0 4 calc R . .
H34 H 0.4086 0.3671 0.6551 0.0597 Uiso 1.0 4 calc R . .
H39A H 0.7819 0.4760 0.6835 0.0922 Uiso 1.0 4 calc R . .
H39B H 0.7906 0.4561 0.6017 0.0922 Uiso 1.0 4 calc R . .
H39C H 0.8342 0.4206 0.6690 0.0922 Uiso 0.7000 4 calc R . .
H40A H 0.8136 0.3767 0.7723 0.1104 Uiso 1.0 4 calc R . .
H40B H 0.7271 0.3483 0.8160 0.1104 Uiso 1.0 4 calc R . .
H40C H 0.7990 0.3914 0.8563 0.1104 Uiso 1.0 4 calc R . .
H41A H 0.6787 0.3552 0.4858 0.0929 Uiso 1.0 4 calc R . .
H41B H 0.7781 0.3805 0.5288 0.0929 Uiso 1.0 4 calc R . .
H41C H 0.7438 0.3985 0.4467 0.0929 Uiso 1.0 4 calc R . .
H42 H 0.5491 0.3647 0.8294 0.0628 Uiso 1.0 4 calc R . .
H43A H 0.3880 0.4377 0.7971 0.0711 Uiso 1.0 4 calc R . .
H43B H 0.5040 0.4538 0.8224 0.0711 Uiso 1.0 4 calc R . .
H44A H 0.3714 0.3972 0.9131 0.0820 Uiso 1.0 4 calc R . .
H44B H 0.4877 0.4131 0.9384 0.0820 Uiso 1.0 4 calc R . .
H45A H 0.3649 0.4695 0.9873 0.1003 Uiso 1.0 4 calc R . .
H45B H 0.4453 0.4996 0.9404 0.1003 Uiso 1.0 4 calc R . .
H46A H 0.2426 0.4736 0.8834 0.1040 Uiso 1.0 4 calc R . .
H46B H 0.3226 0.5085 0.8428 0.1040 Uiso 1.0 4 calc R . .
H47A H 0.3101 0.5720 0.9395 0.1219 Uiso 1.0 4 calc R . .
H47B H 0.2189 0.5381 0.9699 0.1219 Uiso 1.0 4 calc R . .
H48A H 0.2131 0.5912 0.8324 0.1665 Uiso 1.0 4 calc R . .
H48B H 0.1344 0.5982 0.8955 0.1665 Uiso 1.0 4 calc R . .
H48C H 0.1305 0.5471 0.8463 0.1665 Uiso 1.0 4 calc R . .
H50 H 0.2816 0.3734 0.8034 0.0567 Uiso 1.0 4 calc R . .
H55A H 0.3789 0.1645 0.7679 0.0790 Uiso 1.0 4 calc R . .
H55B H 0.4894 0.1883 0.7604 0.0790 Uiso 1.0 4 calc R . .
H55C H 0.4166 0.1765 0.6883 0.0790 Uiso 0.9500 4 calc R . .
H56A H 0.1669 0.1457 0.8202 0.0869 Uiso 1.0 4 calc R . .
H56B H 0.1761 0.1959 0.8714 0.0869 Uiso 1.0 4 calc R . .
H56C H 0.2783 0.1680 0.8468 0.0869 Uiso 1.0 4 calc R . .
H57A H 0.5977 0.2748 0.8736 0.0813 Uiso 1.0 4 calc R . .
H57B H 0.6781 0.2485 0.8222 0.0813 Uiso 1.0 4 calc R . .
H57C H 0.5746 0.2186 0.8398 0.0813 Uiso 1.0 4 calc R . .
H58 H 0.1003 0.2766 0.8330 0.0593 Uiso 1.0 4 calc R . .
H59A H 0.1190 0.3855 0.8129 0.0629 Uiso 1.0 4 calc R . .
H59B H 0.0140 0.3591 0.8346 0.0629 Uiso 1.0 4 calc R . .
H60A H 0.1070 0.3271 0.9456 0.0695 Uiso 1.0 4 calc R . .
H60B H 0.2040 0.3611 0.9249 0.0695 Uiso 1.0 4 calc R . .
H61A H 0.0064 0.4024 0.9550 0.0771 Uiso 1.0 4 calc R . .
H61B H 0.1004 0.4371 0.9310 0.0771 Uiso 1.0 4 calc R . .
H62A H 0.1005 0.3806 1.0658 0.0993 Uiso 1.0 4 calc R . .
H62B H 0.1979 0.4126 1.0415 0.0993 Uiso 1.0 4 calc R . .
H63A H 0.0053 0.4582 1.0708 0.1291 Uiso 1.0 4 calc R . .
H63B H 0.1043 0.4898 1.0483 0.1291 Uiso 1.0 4 calc R . .
H64A H 0.1939 0.4659 1.1599 0.1623 Uiso 1.0 4 calc R . .
H64B H 0.0950 0.4342 1.1824 0.1623 Uiso 1.0 4 calc R . .
H64C H 0.0893 0.4957 1.1751 0.1623 Uiso 1.0 4 calc R . .
H12C H -0.0004 0.3748 0.3948 0.0911 Uiso 0.708(7) 4 calc R . .
H12D H 0.1107 0.4012 0.4096 0.0911 Uiso 0.708(7) 4 calc R . .
H13C H -0.0766 0.4548 0.4370 0.0871 Uiso 0.708(7) 4 calc R . .
H13D H 0.0360 0.4803 0.4370 0.0871 Uiso 0.708(7) 4 calc R . .
H14C H -0.0754 0.4390 0.3096 0.0991 Uiso 0.708(7) 4 calc R . .
H14D H 0.0378 0.4631 0.3092 0.0991 Uiso 0.708(7) 4 calc R . .
H15C H -0.0717 0.5247 0.2600 0.1118 Uiso 0.708(7) 4 calc R . .
H15D H -0.0342 0.5453 0.3402 0.1118 Uiso 0.708(7) 4 calc R . .
H16D H -0.2135 0.5581 0.3185 0.1177 Uiso 0.708(7) 4 calc R . .
H16E H -0.1927 0.5182 0.3850 0.1177 Uiso 0.708(7) 4 calc R . .
H16F H -0.2303 0.4976 0.3047 0.1177 Uiso 0.708(7) 4 calc R . .



#==============================================================================
_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_structure_solution    'Il Milione (Burla, et al., 2007)'
_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 C1 1.908(5) yes . .
Br2 C23 1.750(14) yes . .
Br3 C39 1.738(5) yes . .
Br4 C55 1.549(10) yes . .
O1 C3 1.386(5) yes . .
O1 C9 1.429(6) yes . .
O2 C7 1.390(5) yes . .
O2 C8 1.442(6) yes . .
O3 C22 1.399(5) yes . .
O3 C24 1.429(6) yes . .
O4 C20 1.396(5) yes . .
O4 C25 1.426(6) yes . .
O5 C38 1.400(5) yes . .
O5 C41 1.427(6) yes . .
O6 C36 1.392(5) yes . .
O6 C40 1.448(6) yes . .
O7 C54 1.391(5) yes . .
O7 C57 1.433(5) yes . .
O8 C52 1.401(5) yes . .
O8 C56 1.429(6) yes . .
C1 C2 1.492(6) yes . .
C2 C3 1.386(6) yes . .
C2 C7 1.405(6) yes . .
C3 C4 1.397(5) yes . .
C4 C5 1.394(5) yes . .
C4 C58 1.524(5) yes . .
C5 C6 1.395(5) yes . .
C6 C7 1.395(5) yes . .
C6 C10 1.513(6) yes . .
C10 C11 1.537(6) yes . .
C10 C17 1.526(5) yes . .
C11 C12 1.521(18) yes . .
C11 C12a 1.506(9) yes . .
C12 C13 1.51(3) yes . .
C12a C13a 1.534(14) yes . .
C13 C14 1.51(3) yes . .
C13a C14a 1.516(9) yes . .
C14 C15 1.50(3) yes . .
C14a C15a 1.522(10) yes . .
C15 C16 1.51(3) yes . .
C15a C16a 1.524(13) yes . .
C17 C18 1.392(5) yes . .
C17 C22 1.402(5) yes . .
C18 C19 1.396(5) yes . .
C19 C20 1.393(5) yes . .
C19 C26 1.517(5) yes . .
C20 C21 1.394(5) yes . .
C21 C22 1.390(5) yes . .
C21 C23 1.511(6) yes . .
C26 C27 1.538(6) yes . .
C26 C33 1.527(6) yes . .
C27 C28 1.521(6) yes . .
C28 C29 1.524(7) yes . .
C29 C30 1.499(7) yes . .
C30 C31 1.536(8) yes . .
C31 C32 1.499(8) yes . .
C33 C34 1.388(6) yes . .
C33 C38 1.401(5) yes . .
C34 C35 1.398(5) yes . .
C35 C36 1.387(5) yes . .
C35 C42 1.529(6) yes . .
C36 C37 1.399(6) yes . .
C37 C38 1.385(6) yes . .
C37 C39 1.509(6) yes . .
C42 C43 1.524(6) yes . .
C42 C49 1.517(5) yes . .
C43 C44 1.535(6) yes . .
C44 C45 1.523(7) yes . .
C45 C46 1.502(8) yes . .
C46 C47 1.523(8) yes . .
C47 C48 1.527(11) yes . .
C49 C50 1.395(5) yes . .
C49 C54 1.396(5) yes . .
C50 C51 1.386(5) yes . .
C51 C52 1.399(5) yes . .
C51 C58 1.531(5) yes . .
C52 C53 1.388(5) yes . .
C53 C54 1.389(5) yes . .
C53 C55 1.515(6) yes . .
C58 C59 1.539(6) yes . .
C59 C60 1.529(5) yes . .
C60 C61 1.522(6) yes . .
C61 C62 1.521(6) yes . .
C62 C63 1.507(9) yes . .
C63 C64 1.507(9) yes . .
Br2 H48B 1.892 no . 2_546
C1 H1A 0.990 no . .
C1 H1B 0.990 no . .
C1 H1C 0.947 no . .
C5 H5 0.950 no . .
C8 H8A 0.980 no . .
C8 H8B 0.980 no . .
C8 H8C 0.980 no . .
C9 H9A 0.980 no . .
C9 H9B 0.980 no . .
C9 H9C 0.980 no . .
C10 H10 1.000 no . .
C11 H11A 0.990 no . .
C11 H11B 0.990 no . .
C12 H12A 0.990 no . .
C12 H12B 0.990 no . .
C12a H12C 0.990 no . .
C12a H12D 0.990 no . .
C13 H13A 0.990 no . .
C13 H13B 0.990 no . .
C13a H13C 0.990 no . .
C13a H13D 0.990 no . .
C14 H14A 0.990 no . .
C14 H14B 0.990 no . .
C14a H14C 0.990 no . .
C14a H14D 0.990 no . .
C15 H15A 0.990 no . .
C15 H15B 0.990 no . .
C15a H15C 0.990 no . .
C15a H15D 0.990 no . .
C16 H16A 0.980 no . .
C16 H16B 0.980 no . .
C16 H16C 0.980 no . .
C16a H16D 0.980 no . .
C16a H16E 0.980 no . .
C16a H16F 0.980 no . .
C18 H18 0.950 no . .
C23 H23A 0.990 no . .
C23 H23B 0.990 no . .
C23 H23C 0.984 no . .
C24 H24A 0.980 no . .
C24 H24B 0.980 no . .
C24 H24C 0.980 no . .
C25 H25A 0.980 no . .
C25 H25B 0.980 no . .
C25 H25C 0.980 no . .
C26 H26 1.000 no . .
C27 H27A 0.990 no . .
C27 H27B 0.990 no . .
C28 H28A 0.990 no . .
C28 H28B 0.990 no . .
C29 H29A 0.990 no . .
C29 H29B 0.990 no . .
C30 H30A 0.990 no . .
C30 H30B 0.990 no . .
C31 H31A 0.990 no . .
C31 H31B 0.990 no . .
C32 H32A 0.980 no . .
C32 H32B 0.980 no . .
C32 H32C 0.980 no . .
C34 H34 0.950 no . .
C39 H39A 0.990 no . .
C39 H39B 0.990 no . .
C39 H39C 0.946 no . .
C40 H40A 0.980 no . .
C40 H40B 0.980 no . .
C40 H40C 0.980 no . .
C41 H41A 0.980 no . .
C41 H41B 0.980 no . .
C41 H41C 0.980 no . .
C42 H42 1.000 no . .
C43 H43A 0.990 no . .
C43 H43B 0.990 no . .
C44 H44A 0.990 no . .
C44 H44B 0.990 no . .
C45 H45A 0.990 no . .
C45 H45B 0.990 no . .
C46 H46A 0.990 no . .
C46 H46B 0.990 no . .
C47 H47A 0.990 no . .
C47 H47B 0.990 no . .
C48 H48A 0.980 no . .
C48 H48B 0.980 no . .
C48 H48C 0.980 no . .
C50 H50 0.950 no . .
C55 H55A 0.990 no . .
C55 H55B 0.990 no . .
C55 H55C 0.996 no . .
C56 H56A 0.980 no . .
C56 H56B 0.980 no . .
C56 H56C 0.980 no . .
C57 H57A 0.980 no . .
C57 H57B 0.980 no . .
C57 H57C 0.980 no . .
C58 H58 1.000 no . .
C59 H59A 0.990 no . .
C59 H59B 0.990 no . .
C60 H60A 0.990 no . .
C60 H60B 0.990 no . .
C61 H61A 0.990 no . .
C61 H61B 0.990 no . .
C62 H62A 0.990 no . .
C62 H62B 0.990 no . .
C63 H63A 0.990 no . .
C63 H63B 0.990 no . .
C64 H64A 0.980 no . .
C64 H64B 0.980 no . .
C64 H64C 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
C3 O1 C9 114.4(3) yes . . .
C7 O2 C8 114.0(3) yes . . .
C22 O3 C24 114.4(3) yes . . .
C20 O4 C25 113.8(4) yes . . .
C38 O5 C41 112.7(3) yes . . .
C36 O6 C40 113.5(4) yes . . .
C54 O7 C57 112.7(3) yes . . .
C52 O8 C56 112.0(3) yes . . .
Br1 C1 C2 116.8(3) yes . . .
C1 C2 C3 121.1(4) yes . . .
C1 C2 C7 120.4(4) yes . . .
C3 C2 C7 118.2(4) yes . . .
O1 C3 C2 118.4(4) yes . . .
O1 C3 C4 119.2(3) yes . . .
C2 C3 C4 122.4(4) yes . . .
C3 C4 C5 117.5(3) yes . . .
C3 C4 C58 119.9(4) yes . . .
C5 C4 C58 122.5(3) yes . . .
C4 C5 C6 122.4(4) yes . . .
C5 C6 C7 118.0(4) yes . . .
C5 C6 C10 121.7(3) yes . . .
C7 C6 C10 120.3(3) yes . . .
O2 C7 C2 119.1(3) yes . . .
O2 C7 C6 119.4(4) yes . . .
C2 C7 C6 121.4(4) yes . . .
C6 C10 C11 110.6(3) yes . . .
C6 C10 C17 112.3(3) yes . . .
C11 C10 C17 115.0(3) yes . . .
C10 C11 C12 108.8(11) yes . . .
C10 C11 C12a 117.8(6) yes . . .
C11 C12 C13 121.2(18) yes . . .
C11 C12a C13a 112.8(8) yes . . .
C12 C13 C14 112(2) yes . . .
C12a C13a C14a 111.4(6) yes . . .
C13 C14 C15 122.8(15) yes . . .
C13a C14a C15a 116.2(6) yes . . .
C14 C15 C16 108.5(17) yes . . .
C14a C15a C16a 113.6(7) yes . . .
C10 C17 C18 124.1(3) yes . . .
C10 C17 C22 118.9(3) yes . . .
C18 C17 C22 117.0(4) yes . . .
C17 C18 C19 123.2(4) yes . . .
C18 C19 C20 116.7(4) yes . . .
C18 C19 C26 122.9(3) yes . . .
C20 C19 C26 120.4(3) yes . . .
O4 C20 C19 118.4(3) yes . . .
O4 C20 C21 118.3(4) yes . . .
C19 C20 C21 123.1(4) yes . . .
C20 C21 C22 117.3(4) yes . . .
C20 C21 C23 120.9(4) yes . . .
C22 C21 C23 121.6(4) yes . . .
O3 C22 C17 117.8(3) yes . . .
O3 C22 C21 119.6(4) yes . . .
C17 C22 C21 122.5(4) yes . . .
Br2 C23 C21 117.8(6) yes . . .
C19 C26 C27 113.6(3) yes . . .
C19 C26 C33 114.2(3) yes . . .
C27 C26 C33 110.0(3) yes . . .
C26 C27 C28 114.4(4) yes . . .
C27 C28 C29 115.1(4) yes . . .
C28 C29 C30 113.4(4) yes . . .
C29 C30 C31 115.0(4) yes . . .
C30 C31 C32 114.1(5) yes . . .
C26 C33 C34 122.9(4) yes . . .
C26 C33 C38 120.0(4) yes . . .
C34 C33 C38 117.0(4) yes . . .
C33 C34 C35 122.4(4) yes . . .
C34 C35 C36 118.1(4) yes . . .
C34 C35 C42 122.0(3) yes . . .
C36 C35 C42 119.9(4) yes . . .
O6 C36 C35 119.2(4) yes . . .
O6 C36 C37 118.6(4) yes . . .
C35 C36 C37 122.0(4) yes . . .
C36 C37 C38 117.4(4) yes . . .
C36 C37 C39 121.2(4) yes . . .
C38 C37 C39 121.4(4) yes . . .
O5 C38 C33 118.2(4) yes . . .
O5 C38 C37 118.7(4) yes . . .
C33 C38 C37 123.1(4) yes . . .
Br3 C39 C37 122.4(4) yes . . .
C35 C42 C43 109.1(3) yes . . .
C35 C42 C49 111.6(3) yes . . .
C43 C42 C49 115.4(3) yes . . .
C42 C43 C44 115.1(4) yes . . .
C43 C44 C45 112.8(4) yes . . .
C44 C45 C46 115.5(4) yes . . .
C45 C46 C47 114.9(5) yes . . .
C46 C47 C48 110.3(6) yes . . .
C42 C49 C50 123.5(3) yes . . .
C42 C49 C54 119.3(3) yes . . .
C50 C49 C54 117.2(3) yes . . .
C49 C50 C51 123.2(4) yes . . .
C50 C51 C52 117.0(3) yes . . .
C50 C51 C58 123.7(3) yes . . .
C52 C51 C58 119.3(3) yes . . .
O8 C52 C51 118.1(3) yes . . .
O8 C52 C53 119.4(3) yes . . .
C51 C52 C53 122.4(4) yes . . .
C52 C53 C54 118.0(4) yes . . .
C52 C53 C55 121.6(4) yes . . .
C54 C53 C55 120.2(4) yes . . .
O7 C54 C49 118.2(3) yes . . .
O7 C54 C53 119.6(4) yes . . .
C49 C54 C53 122.1(4) yes . . .
Br4 C55 C53 134.3(5) yes . . .
C4 C58 C51 111.5(3) yes . . .
C4 C58 C59 109.5(3) yes . . .
C51 C58 C59 115.5(3) yes . . .
C58 C59 C60 114.0(3) yes . . .
C59 C60 C61 111.9(4) yes . . .
C60 C61 C62 113.7(4) yes . . .
C61 C62 C63 114.2(5) yes . . .
C62 C63 C64 114.2(6) yes . . .
C23 Br2 H48B 138.539 no . . 2_546
Br1 C1 H1A 108.090 no . . .
Br1 C1 H1B 108.083 no . . .
C2 C1 H1A 108.087 no . . .
C2 C1 H1B 108.081 no . . .
C2 C1 H1C 107.322 no . . .
H1A C1 H1B 107.281 no . . .
H1A C1 H1C 112.602 no . . .
H1B C1 H1C 113.277 no . . .
C4 C5 H5 118.781 no . . .
C6 C5 H5 118.784 no . . .
O2 C8 H8A 109.460 no . . .
O2 C8 H8B 109.471 no . . .
O2 C8 H8C 109.481 no . . .
H8A C8 H8B 109.472 no . . .
H8A C8 H8C 109.465 no . . .
H8B C8 H8C 109.479 no . . .
O1 C9 H9A 109.464 no . . .
O1 C9 H9B 109.469 no . . .
O1 C9 H9C 109.463 no . . .
H9A C9 H9B 109.477 no . . .
H9A C9 H9C 109.478 no . . .
H9B C9 H9C 109.478 no . . .
C6 C10 H10 106.109 no . . .
C11 C10 H10 106.112 no . . .
C17 C10 H10 106.109 no . . .
C10 C11 H11A 109.934 no . . .
C10 C11 H11B 109.942 no . . .
C12 C11 H11A 109.937 no . . .
C12 C11 H11B 109.938 no . . .
C12a C11 H11A 99.209 no . . .
C12a C11 H11B 110.825 no . . .
H11A C11 H11B 108.317 no . . .
C11 C12 H12A 107.034 no . . .
C11 C12 H12B 107.032 no . . .
C13 C12 H12A 107.022 no . . .
C13 C12 H12B 107.033 no . . .
H12A C12 H12B 106.753 no . . .
C11 C12a H12C 109.019 no . . .
C11 C12a H12D 109.016 no . . .
C13a C12a H12C 109.017 no . . .
C13a C12a H12D 109.030 no . . .
H12C C12a H12D 107.809 no . . .
C12 C13 H13A 109.240 no . . .
C12 C13 H13B 109.243 no . . .
C14 C13 H13A 109.233 no . . .
C14 C13 H13B 109.243 no . . .
H13A C13 H13B 107.932 no . . .
C12a C13a H13C 109.335 no . . .
C12a C13a H13D 109.337 no . . .
C14a C13a H13C 109.348 no . . .
C14a C13a H13D 109.333 no . . .
H13C C13a H13D 107.978 no . . .
C13 C14 H14A 106.633 no . . .
C13 C14 H14B 106.621 no . . .
C15 C14 H14A 106.631 no . . .
C15 C14 H14B 106.619 no . . .
H14A C14 H14B 106.569 no . . .
C13a C14a H14C 108.237 no . . .
C13a C14a H14D 108.240 no . . .
C15a C14a H14C 108.238 no . . .
C15a C14a H14D 108.238 no . . .
H14C C14a H14D 107.381 no . . .
C14 C15 H15A 109.981 no . . .
C14 C15 H15B 109.986 no . . .
C16 C15 H15A 109.979 no . . .
C16 C15 H15B 109.980 no . . .
H15A C15 H15B 108.363 no . . .
C14a C15a H15C 108.843 no . . .
C14a C15a H15D 108.857 no . . .
C16a C15a H15C 108.853 no . . .
C16a C15a H15D 108.863 no . . .
H15C C15a H15D 107.699 no . . .
C15 C16 H16A 109.471 no . . .
C15 C16 H16B 109.474 no . . .
C15 C16 H16C 109.466 no . . .
H16A C16 H16B 109.476 no . . .
H16A C16 H16C 109.463 no . . .
H16B C16 H16C 109.477 no . . .
C15a C16a H16D 109.464 no . . .
C15a C16a H16E 109.475 no . . .
C15a C16a H16F 109.480 no . . .
H16D C16a H16E 109.473 no . . .
H16D C16a H16F 109.463 no . . .
H16E C16a H16F 109.472 no . . .
C17 C18 H18 118.387 no . . .
C19 C18 H18 118.373 no . . .
Br2 C23 H23A 107.855 no . . .
Br2 C23 H23B 107.855 no . . .
C21 C23 H23A 107.838 no . . .
C21 C23 H23B 107.849 no . . .
C21 C23 H23C 117.423 no . . .
H23A C23 H23B 107.175 no . . .
H23A C23 H23C 108.237 no . . .
H23B C23 H23C 107.899 no . . .
O3 C24 H24A 109.473 no . . .
O3 C24 H24B 109.469 no . . .
O3 C24 H24C 109.460 no . . .
H24A C24 H24B 109.477 no . . .
H24A C24 H24C 109.474 no . . .
H24B C24 H24C 109.474 no . . .
O4 C25 H25A 109.473 no . . .
O4 C25 H25B 109.462 no . . .
O4 C25 H25C 109.472 no . . .
H25A C25 H25B 109.466 no . . .
H25A C25 H25C 109.476 no . . .
H25B C25 H25C 109.479 no . . .
C19 C26 H26 106.109 no . . .
C27 C26 H26 106.107 no . . .
C33 C26 H26 106.101 no . . .
C26 C27 H27A 108.671 no . . .
C26 C27 H27B 108.659 no . . .
C28 C27 H27A 108.649 no . . .
C28 C27 H27B 108.643 no . . .
H27A C27 H27B 107.593 no . . .
C27 C28 H28A 108.506 no . . .
C27 C28 H28B 108.494 no . . .
C29 C28 H28A 108.490 no . . .
C29 C28 H28B 108.491 no . . .
H28A C28 H28B 107.506 no . . .
C28 C29 H29A 108.904 no . . .
C28 C29 H29B 108.898 no . . .
C30 C29 H29A 108.902 no . . .
C30 C29 H29B 108.893 no . . .
H29A C29 H29B 107.715 no . . .
C29 C30 H30A 108.505 no . . .
C29 C30 H30B 108.516 no . . .
C31 C30 H30A 108.517 no . . .
C31 C30 H30B 108.519 no . . .
H30A C30 H30B 107.513 no . . .
C30 C31 H31A 108.735 no . . .
C30 C31 H31B 108.737 no . . .
C32 C31 H31A 108.729 no . . .
C32 C31 H31B 108.726 no . . .
H31A C31 H31B 107.631 no . . .
C31 C32 H32A 109.476 no . . .
C31 C32 H32B 109.476 no . . .
C31 C32 H32C 109.477 no . . .
H32A C32 H32B 109.464 no . . .
H32A C32 H32C 109.460 no . . .
H32B C32 H32C 109.474 no . . .
C33 C34 H34 118.802 no . . .
C35 C34 H34 118.811 no . . .
Br3 C39 H39A 106.712 no . . .
Br3 C39 H39B 106.719 no . . .
C37 C39 H39A 106.724 no . . .
C37 C39 H39B 106.726 no . . .
C37 C39 H39C 111.215 no . . .
H39A C39 H39B 106.617 no . . .
H39A C39 H39C 113.444 no . . .
H39B C39 H39C 111.717 no . . .
O6 C40 H40A 109.464 no . . .
O6 C40 H40B 109.473 no . . .
O6 C40 H40C 109.470 no . . .
H40A C40 H40B 109.482 no . . .
H40A C40 H40C 109.466 no . . .
H40B C40 H40C 109.472 no . . .
O5 C41 H41A 109.471 no . . .
O5 C41 H41B 109.473 no . . .
O5 C41 H41C 109.468 no . . .
H41A C41 H41B 109.475 no . . .
H41A C41 H41C 109.476 no . . .
H41B C41 H41C 109.464 no . . .
C35 C42 H42 106.753 no . . .
C43 C42 H42 106.758 no . . .
C49 C42 H42 106.761 no . . .
C42 C43 H43A 108.497 no . . .
C42 C43 H43B 108.511 no . . .
C44 C43 H43A 108.507 no . . .
C44 C43 H43B 108.511 no . . .
H43A C43 H43B 107.508 no . . .
C43 C44 H44A 109.044 no . . .
C43 C44 H44B 109.037 no . . .
C45 C44 H44A 109.042 no . . .
C45 C44 H44B 109.031 no . . .
H44A C44 H44B 107.808 no . . .
C44 C45 H45A 108.402 no . . .
C44 C45 H45B 108.402 no . . .
C46 C45 H45A 108.396 no . . .
C46 C45 H45B 108.395 no . . .
H45A C45 H45B 107.455 no . . .
C45 C46 H46A 108.547 no . . .
C45 C46 H46B 108.546 no . . .
C47 C46 H46A 108.545 no . . .
C47 C46 H46B 108.541 no . . .
H46A C46 H46B 107.532 no . . .
C46 C47 H47A 109.603 no . . .
C46 C47 H47B 109.608 no . . .
C48 C47 H47A 109.602 no . . .
C48 C47 H47B 109.600 no . . .
H47A C47 H47B 108.131 no . . .
C47 C48 H48A 109.473 no . . .
C47 C48 H48B 109.471 no . . .
C47 C48 H48C 109.479 no . . .
H48A C48 H48B 109.472 no . . .
H48A C48 H48C 109.467 no . . .
H48B C48 H48C 109.466 no . . .
C49 C50 H50 118.420 no . . .
C51 C50 H50 118.414 no . . .
Br4 C55 H55A 103.637 no . . .
Br4 C55 H55B 103.637 no . . .
C53 C55 H55A 103.637 no . . .
C53 C55 H55B 103.631 no . . .
C53 C55 H55C 128.925 no . . .
H55A C55 H55B 105.324 no . . .
H55A C55 H55C 106.680 no . . .
H55B C55 H55C 106.636 no . . .
O8 C56 H56A 109.473 no . . .
O8 C56 H56B 109.477 no . . .
O8 C56 H56C 109.470 no . . .
H56A C56 H56B 109.472 no . . .
H56A C56 H56C 109.467 no . . .
H56B C56 H56C 109.469 no . . .
O7 C57 H57A 109.479 no . . .
O7 C57 H57B 109.475 no . . .
O7 C57 H57C 109.468 no . . .
H57A C57 H57B 109.483 no . . .
H57A C57 H57C 109.469 no . . .
H57B C57 H57C 109.454 no . . .
C4 C58 H58 106.615 no . . .
C51 C58 H58 106.614 no . . .
C59 C58 H58 106.621 no . . .
C58 C59 H59A 108.743 no . . .
C58 C59 H59B 108.740 no . . .
C60 C59 H59A 108.750 no . . .
C60 C59 H59B 108.736 no . . .
H59A C59 H59B 107.655 no . . .
C59 C60 H60A 109.249 no . . .
C59 C60 H60B 109.240 no . . .
C61 C60 H60A 109.232 no . . .
C61 C60 H60B 109.233 no . . .
H60A C60 H60B 107.929 no . . .
C60 C61 H61A 108.812 no . . .
C60 C61 H61B 108.818 no . . .
C62 C61 H61A 108.821 no . . .
C62 C61 H61B 108.814 no . . .
H61A C61 H61B 107.672 no . . .
C61 C62 H62A 108.704 no . . .
C61 C62 H62B 108.702 no . . .
C63 C62 H62A 108.700 no . . .
C63 C62 H62B 108.700 no . . .
H62A C62 H62B 107.635 no . . .
C62 C63 H63A 108.706 no . . .
C62 C63 H63B 108.703 no . . .
C64 C63 H63A 108.704 no . . .
C64 C63 H63B 108.702 no . . .
H63A C63 H63B 107.612 no . . .
C63 C64 H64A 109.469 no . . .
C63 C64 H64B 109.468 no . . .
C63 C64 H64C 109.473 no . . .
H64A C64 H64B 109.470 no . . .
H64A C64 H64C 109.475 no . . .
H64B C64 H64C 109.472 no . . .
Br2 H48B C48 161.857 no 2_556 . .

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
C9 O1 C3 C2 86.3(4) no . . . .
C9 O1 C3 C4 -95.5(4) no . . . .
C8 O2 C7 C2 -89.9(4) no . . . .
C8 O2 C7 C6 93.7(4) no . . . .
C24 O3 C22 C17 -108.0(4) no . . . .
C24 O3 C22 C21 76.1(4) no . . . .
C25 O4 C20 C19 102.5(4) no . . . .
C25 O4 C20 C21 -81.6(4) no . . . .
C41 O5 C38 C33 -97.4(4) no . . . .
C41 O5 C38 C37 85.3(4) no . . . .
C40 O6 C36 C35 98.8(4) no . . . .
C40 O6 C36 C37 -85.3(4) no . . . .
C57 O7 C54 C49 104.3(4) no . . . .
C57 O7 C54 C53 -79.5(4) no . . . .
C56 O8 C52 C51 -102.6(4) no . . . .
C56 O8 C52 C53 80.7(4) no . . . .
Br1 C1 C2 C3 -89.0(4) no . . . .
Br1 C1 C2 C7 98.0(4) no . . . .
C1 C2 C3 O1 6.0(6) no . . . .
C1 C2 C3 C4 -172.2(4) no . . . .
C1 C2 C7 O2 -5.9(6) no . . . .
C1 C2 C7 C6 170.4(4) no . . . .
C3 C2 C7 O2 -179.1(4) no . . . .
C3 C2 C7 C6 -2.8(6) no . . . .
C7 C2 C3 O1 179.1(3) no . . . .
C7 C2 C3 C4 1.0(6) no . . . .
O1 C3 C4 C5 -176.6(3) no . . . .
O1 C3 C4 C58 -0.1(5) no . . . .
C2 C3 C4 C5 1.6(6) no . . . .
C2 C3 C4 C58 178.0(4) no . . . .
C3 C4 C5 C6 -2.4(5) no . . . .
C3 C4 C58 C51 152.1(3) no . . . .
C3 C4 C58 C59 -78.8(4) no . . . .
C5 C4 C58 C51 -31.6(5) no . . . .
C5 C4 C58 C59 97.4(4) no . . . .
C58 C4 C5 C6 -178.8(3) no . . . .
C4 C5 C6 C7 0.7(5) no . . . .
C4 C5 C6 C10 178.7(3) no . . . .
C5 C6 C7 O2 178.3(3) no . . . .
C5 C6 C7 C2 2.0(5) no . . . .
C5 C6 C10 C11 -93.3(4) no . . . .
C5 C6 C10 C17 36.6(5) no . . . .
C7 C6 C10 C11 84.6(4) no . . . .
C7 C6 C10 C17 -145.5(3) no . . . .
C10 C6 C7 O2 0.3(5) no . . . .
C10 C6 C7 C2 -176.0(3) no . . . .
C6 C10 C11 C12 -165.1(3) no . . . .
C6 C10 C11 C12a -157.3(3) no . . . .
C6 C10 C17 C18 -109.5(4) no . . . .
C6 C10 C17 C22 72.0(4) no . . . .
C11 C10 C17 C18 18.0(5) no . . . .
C11 C10 C17 C22 -160.4(3) no . . . .
C17 C10 C11 C12 66.4(4) no . . . .
C17 C10 C11 C12a 74.3(4) no . . . .
C10 C11 C12 C13 -177(2) no . . . .
C10 C11 C12a C13a 170.8(6) no . . . .
C11 C12 C13 C14 -72(3) no . . . .
C11 C12a C13a C14a -170.2(8) no . . . .
C12 C13 C14 C15 -169.4(14) no . . . .
C12a C13a C14a C15a -178.8(8) no . . . .
C13 C14 C15 C16 -175.4(15) no . . . .
C13a C14a C15a C16a -69.7(9) no . . . .
C10 C17 C18 C19 -176.7(3) no . . . .
C10 C17 C22 O3 -1.6(5) no . . . .
C10 C17 C22 C21 174.2(3) no . . . .
C18 C17 C22 O3 179.9(3) no . . . .
C18 C17 C22 C21 -4.3(5) no . . . .
C22 C17 C18 C19 1.8(5) no . . . .
C17 C18 C19 C20 0.8(5) no . . . .
C17 C18 C19 C26 177.3(3) no . . . .
C18 C19 C20 O4 174.7(3) no . . . .
C18 C19 C20 C21 -1.0(5) no . . . .
C18 C19 C26 C27 -27.0(5) no . . . .
C18 C19 C26 C33 100.3(4) no . . . .
C20 C19 C26 C27 149.3(3) no . . . .
C20 C19 C26 C33 -83.3(4) no . . . .
C26 C19 C20 O4 -1.9(5) no . . . .
C26 C19 C20 C21 -177.6(3) no . . . .
O4 C20 C21 C22 -177.0(3) no . . . .
O4 C20 C21 C23 -2.7(5) no . . . .
C19 C20 C21 C22 -1.3(6) no . . . .
C19 C20 C21 C23 173.0(3) no . . . .
C20 C21 C22 O3 179.8(3) no . . . .
C20 C21 C22 C17 4.1(5) no . . . .
C20 C21 C23 Br2 86.7(5) no . . . .
C22 C21 C23 Br2 -99.2(4) no . . . .
C23 C21 C22 O3 5.5(6) no . . . .
C23 C21 C22 C17 -170.2(4) no . . . .
C19 C26 C27 C28 -63.8(4) no . . . .
C19 C26 C33 C34 -27.6(5) no . . . .
C19 C26 C33 C38 154.5(3) no . . . .
C27 C26 C33 C34 101.5(4) no . . . .
C27 C26 C33 C38 -76.4(4) no . . . .
C33 C26 C27 C28 166.8(3) no . . . .
C26 C27 C28 C29 -66.7(5) no . . . .
C27 C28 C29 C30 -177.5(3) no . . . .
C28 C29 C30 C31 -175.9(4) no . . . .
C29 C30 C31 C32 177.9(4) no . . . .
C26 C33 C34 C35 -178.8(3) no . . . .
C26 C33 C38 O5 0.9(5) no . . . .
C26 C33 C38 C37 178.1(3) no . . . .
C34 C33 C38 O5 -177.1(3) no . . . .
C34 C33 C38 C37 0.1(5) no . . . .
C38 C33 C34 C35 -0.9(5) no . . . .
C33 C34 C35 C36 1.3(5) no . . . .
C33 C34 C35 C42 178.5(3) no . . . .
C34 C35 C36 O6 174.8(3) no . . . .
C34 C35 C36 C37 -0.9(5) no . . . .
C34 C35 C42 C43 -97.5(4) no . . . .
C34 C35 C42 C49 31.1(5) no . . . .
C36 C35 C42 C43 79.6(4) no . . . .
C36 C35 C42 C49 -151.7(3) no . . . .
C42 C35 C36 O6 -2.4(5) no . . . .
C42 C35 C36 C37 -178.1(3) no . . . .
O6 C36 C37 C38 -175.6(3) no . . . .
O6 C36 C37 C39 2.7(5) no . . . .
C35 C36 C37 C38 0.1(6) no . . . .
C35 C36 C37 C39 178.4(3) no . . . .
C36 C37 C38 O5 177.5(3) no . . . .
C36 C37 C38 C33 0.3(6) no . . . .
C36 C37 C39 Br3 67.6(6) no . . . .
C38 C37 C39 Br3 -114.2(5) no . . . .
C39 C37 C38 O5 -0.8(6) no . . . .
C39 C37 C38 C33 -178.0(4) no . . . .
C35 C42 C43 C44 -167.7(3) no . . . .
C35 C42 C49 C50 -111.1(4) no . . . .
C35 C42 C49 C54 68.2(4) no . . . .
C43 C42 C49 C50 14.2(5) no . . . .
C43 C42 C49 C54 -166.5(3) no . . . .
C49 C42 C43 C44 65.7(4) no . . . .
C42 C43 C44 C45 179.8(3) no . . . .
C43 C44 C45 C46 52.5(6) no . . . .
C44 C45 C46 C47 173.9(4) no . . . .
C45 C46 C47 C48 171.8(5) no . . . .
C42 C49 C50 C51 -178.9(3) no . . . .
C42 C49 C54 O7 -0.9(5) no . . . .
C42 C49 C54 C53 -177.0(3) no . . . .
C50 C49 C54 O7 178.4(3) no . . . .
C50 C49 C54 C53 2.3(5) no . . . .
C54 C49 C50 C51 1.8(5) no . . . .
C49 C50 C51 C52 -2.9(5) no . . . .
C49 C50 C51 C58 177.6(3) no . . . .
C50 C51 C52 O8 -176.6(3) no . . . .
C50 C51 C52 C53 -0.0(5) no . . . .
C50 C51 C58 C4 107.8(4) no . . . .
C50 C51 C58 C59 -17.9(5) no . . . .
C52 C51 C58 C4 -71.6(4) no . . . .
C52 C51 C58 C59 162.6(3) no . . . .
C58 C51 C52 O8 2.9(5) no . . . .
C58 C51 C52 C53 179.5(3) no . . . .
O8 C52 C53 C54 -179.6(3) no . . . .
O8 C52 C53 C55 5.4(5) no . . . .
C51 C52 C53 C54 3.8(5) no . . . .
C51 C52 C53 C55 -171.2(3) no . . . .
C52 C53 C54 O7 179.0(3) no . . . .
C52 C53 C54 C49 -5.0(5) no . . . .
C52 C53 C55 Br4 82.2(6) no . . . .
C54 C53 C55 Br4 -92.7(5) no . . . .
C55 C53 C54 O7 -5.9(5) no . . . .
C55 C53 C54 C49 170.1(3) no . . . .
C4 C58 C59 C60 164.7(3) no . . . .
C51 C58 C59 C60 -68.5(4) no . . . .
C58 C59 C60 C61 -171.9(3) no . . . .
C59 C60 C61 C62 -177.5(3) no . . . .
C60 C61 C62 C63 177.0(4) no . . . .
C61 C62 C63 C64 178.6(4) no . . . .

loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_publ_flag
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
Br1 C9 3.471(5) no . .
Br2 O4 3.599(13) no . .
Br2 C20 3.588(13) no . .
Br2 C24 3.531(14) no . .
Br2 C25 3.295(14) no . .
Br2 C47 3.551(15) no . 2_546
Br2 C55 3.509(15) no . .
Br3 O6 3.387(4) no . .
Br3 C36 3.503(5) no . .
Br3 C40 3.083(7) no . .
Br4 C23 3.465(10) no . .
Br4 C48 2.723(12) no . 2_546
O1 C1 2.818(5) no . .
O1 C58 2.836(5) no . .
O1 C59 3.259(5) no . .
O2 C1 2.840(6) no . .
O2 C10 2.841(5) no . .
O2 C11 3.382(5) no . .
O3 C6 3.094(5) no . .
O3 C8 3.522(5) no . .
O3 C10 2.793(5) no . .
O3 C23 2.875(5) no . .
O4 C23 2.832(5) no . .
O4 C26 2.826(5) no . .
O4 C33 3.396(5) no . .
O5 C26 2.828(5) no . .
O5 C27 3.201(5) no . .
O5 C39 2.844(6) no . .
O6 C39 2.849(6) no . .
O6 C42 2.831(5) no . .
O6 C43 3.232(5) no . .
O7 C34 3.505(5) no . .
O7 C35 3.038(5) no . .
O7 C42 2.798(5) no . .
O7 C55 2.844(5) no . .
O8 C4 3.092(5) no . .
O8 C5 3.593(5) no . .
O8 C24 3.576(6) no . .
O8 C55 2.874(6) no . .
O8 C58 2.812(5) no . .
C1 C8 3.469(7) no . .
C1 C9 3.382(7) no . .
C2 C5 2.783(5) no . .
C2 C8 3.212(6) no . .
C2 C9 3.150(7) no . .
C3 C6 2.788(6) no . .
C3 C59 3.219(5) no . .
C4 C7 2.798(5) no . .
C4 C9 3.248(6) no . .
C4 C50 3.538(5) no . .
C4 C52 3.180(5) no . .
C5 C11 3.382(5) no . .
C5 C17 2.947(5) no . .
C5 C22 3.533(5) no . .
C5 C24 3.573(6) no . .
C5 C51 2.932(5) no . .
C5 C52 3.470(5) no . .
C5 C59 3.419(5) no . .
C6 C8 3.240(6) no . .
C6 C18 3.558(5) no . .
C6 C22 3.180(5) no . .
C6 C24 3.360(6) no . .
C7 C11 3.285(6) no . .
C8 C10 3.483(6) no . .
C9 C58 3.499(6) no . .
C11 C14 3.275(18) no . .
C11 C18 2.991(6) no . .
C12 C17 3.09(3) no . .
C12 C18 3.28(4) no . .
C12a C17 3.317(13) no . .
C12a C18 3.524(15) no . .
C13a C16a 3.212(12) no . .
C17 C20 2.785(5) no . .
C17 C24 3.349(6) no . .
C18 C21 2.783(6) no . .
C18 C27 2.962(6) no . .
C18 C28 3.350(6) no . .
C18 C33 3.509(5) no . .
C18 C34 3.590(5) no . .
C19 C22 2.794(5) no . .
C19 C25 3.292(6) no . .
C19 C28 3.138(6) no . .
C19 C34 2.974(5) no . .
C20 C33 3.332(5) no . .
C21 C24 3.092(6) no . .
C21 C25 3.110(6) no . .
C23 C24 3.262(7) no . .
C23 C25 3.275(6) no . .
C25 C26 3.578(6) no . .
C25 C33 3.540(6) no . .
C26 C29 3.194(6) no . .
C26 C41 3.497(6) no . .
C27 C34 3.464(6) no . .
C27 C38 3.214(6) no . .
C33 C36 2.795(6) no . .
C33 C41 3.241(7) no . .
C34 C37 2.788(5) no . .
C34 C43 3.404(6) no . .
C34 C49 2.920(5) no . .
C34 C54 3.398(5) no . .
C35 C38 2.774(6) no . .
C35 C40 3.275(7) no . .
C35 C50 3.561(5) no . .
C35 C54 3.139(5) no . .
C36 C43 3.207(6) no . .
C37 C40 3.158(7) no . .
C37 C41 3.129(7) no . .
C39 C40 3.319(8) no . .
C39 C41 3.313(7) no . .
C40 C42 3.532(7) no . .
C42 C57 3.583(6) no . .
C43 C46 3.023(7) no . .
C43 C50 2.964(6) no . .
C44 C49 3.198(6) no . .
C44 C50 3.299(6) no . .
C49 C52 2.785(5) no . .
C49 C57 3.294(6) no . .
C50 C53 2.772(5) no . .
C50 C59 2.998(5) no . .
C50 C60 3.398(6) no . .
C51 C54 2.792(5) no . .
C51 C56 3.275(6) no . .
C51 C60 3.225(6) no . .
C53 C56 3.091(6) no . .
C53 C57 3.090(6) no . .
C55 C56 3.314(7) no . .
C55 C57 3.278(6) no . .
C56 C58 3.544(6) no . .
Br1 C25 3.463(5) no . 1_455
Br2 C61 3.381(15) no . 4_554
Br2 C62 3.344(15) no . 4_554
Br3 C2 3.457(5) no . 1_655
Br3 C3 3.507(5) no . 1_655
Br3 C7 3.519(5) no . 1_655
O1 C40 3.493(6) no . 1_455
O2 C41 3.290(6) no . 1_455
O3 C57 3.301(6) no . 4_454
O4 C9 3.343(6) no . 4_554
C1 C25 3.409(6) no . 1_455
C2 Br3 3.457(5) no . 1_455
C3 Br3 3.507(5) no . 1_455
C7 Br3 3.519(5) no . 1_455
C9 O4 3.343(6) no . 4_455
C9 C20 3.535(6) no . 4_455
C20 C9 3.535(6) no . 4_554
C22 C57 3.556(6) no . 4_454
C25 Br1 3.463(5) no . 1_655
C25 C1 3.409(6) no . 1_655
C40 O1 3.493(6) no . 1_655
C41 O2 3.290(6) no . 1_655
C41 C56 3.382(7) no . 4_554
C56 C41 3.382(7) no . 4_455
C57 O3 3.301(6) no . 4_555
C57 C22 3.556(6) no . 4_555
C61 Br2 3.381(15) no . 4_455
C62 Br2 3.344(15) no . 4_455
Br1 H8A 2.9432 no . .
Br1 H9B 2.5996 no . .
Br2 H24B 2.6193 no . .
Br2 H25A 2.3944 no . .
Br2 H47A 3.5703 no . 2_546
Br2 H47B 3.4937 no . 2_546
Br2 H48A 3.1862 no . 2_546
Br2 H48C 3.4513 no . 2_546
Br3 H40A 2.2078 no . .
Br3 H40C 3.5381 no . .
Br3 H41B 3.1581 no . .
Br4 H24B 2.9909 no . .
Br4 H25A 2.7731 no . .
Br4 H48A 2.5797 no . 2_546
Br4 H48B 2.1185 no . 2_546
Br4 H48C 3.1174 no . 2_546
O1 H1B 2.4965 no . .
O1 H1C 3.0684 no . .
O1 H58 2.4874 no . .
O1 H59B 2.7282 no . .
O2 H1A 2.4348 no . .
O2 H1C 3.1872 no . .
O2 H10 2.4300 no . .
O2 H11A 2.9266 no . .
O3 H8B 2.6060 no . .
O3 H10 2.5092 no . .
O3 H23B 2.4716 no . .
O3 H23C 3.3324 no . .
O4 H23A 2.5124 no . .
O4 H23C 3.1678 no . .
O4 H26 2.4330 no . .
O4 H41A 3.0559 no . .
O5 H26 2.4918 no . .
O5 H27B 2.6380 no . .
O5 H29A 3.5546 no . .
O5 H39A 3.5159 no . .
O5 H39B 2.3336 no . .
O5 H39C 3.4232 no . .
O6 H39A 2.7036 no . .
O6 H39C 2.9354 no . .
O6 H42 2.4900 no . .
O6 H43B 2.6777 no . .
O7 H25B 3.1841 no . .
O7 H34 3.5661 no . .
O7 H40B 3.0401 no . .
O7 H42 2.5765 no . .
O7 H55B 2.3976 no . .
O7 H55C 3.3686 no . .
O8 H9A 2.9568 no . .
O8 H24A 2.8422 no . .
O8 H24B 3.4983 no . .
O8 H55A 2.5356 no . .
O8 H55C 3.2999 no . .
O8 H58 2.5574 no . .
C1 H8A 3.0458 no . .
C1 H9B 2.9243 no . .
C2 H8A 3.0119 no . .
C2 H8B 3.5973 no . .
C2 H9A 3.5304 no . .
C2 H9B 2.9406 no . .
C3 H1A 3.2454 no . .
C3 H1B 2.5976 no . .
C3 H1C 2.8983 no . .
C3 H5 3.2434 no . .
C3 H9A 2.5838 no . .
C3 H9B 2.5938 no . .
C3 H9C 3.1935 no . .
C3 H58 2.6066 no . .
C3 H59B 2.8567 no . .
C4 H9A 3.0679 no . .
C4 H24A 3.1834 no . .
C4 H59A 2.7899 no . .
C4 H59B 2.5635 no . .
C5 H10 3.2736 no . .
C5 H11A 3.5825 no . .
C5 H11B 3.2968 no . .
C5 H24A 2.7286 no . .
C5 H58 3.2792 no . .
C5 H59A 3.3201 no . .
C5 H59B 3.5853 no . .
C6 H8B 3.0523 no . .
C6 H11A 2.6053 no . .
C6 H11B 2.8203 no . .
C6 H24A 2.7733 no . .
C7 H1A 2.5636 no . .
C7 H1B 3.2251 no . .
C7 H1C 2.9580 no . .
C7 H5 3.2478 no . .
C7 H8A 2.6005 no . .
C7 H8B 2.5926 no . .
C7 H8C 3.2037 no . .
C7 H10 2.5667 no . .
C7 H11A 2.9826 no . .
C7 H24A 3.2515 no . .
C8 H1A 3.1765 no . .
C8 H1C 3.4190 no . .
C8 H10 2.7697 no . .
C8 H24C 3.5158 no . .
C9 H1B 3.2146 no . .
C9 H1C 3.2123 no . .
C9 H56B 3.4680 no . .
C9 H58 2.8160 no . .
C10 H5 2.6867 no . .
C10 H8B 3.0693 no . .
C10 H12A 2.5942 no . .
C10 H12B 2.6333 no . .
C10 H18 2.7333 no . .
C10 H24A 3.4019 no . .
C10 H12C 2.7478 no . .
C10 H12D 2.8719 no . .
C11 H5 3.4481 no . .
C11 H13A 3.4383 no . .
C11 H13B 2.8034 no . .
C11 H14A 3.3964 no . .
C11 H14B 3.0005 no . .
C11 H18 2.6484 no . .
C11 H13C 2.6620 no . .
C11 H13D 2.8004 no . .
C12 H10 2.5578 no . .
C12 H14A 2.5669 no . .
C12 H14B 2.7212 no . .
C12 H18 2.9702 no . .
C12 H28B 3.4018 no . .
C12a H10 2.6739 no . .
C12a H18 3.1715 no . .
C12a H14C 2.6916 no . .
C12a H14D 2.6733 no . .
C13 H11A 2.8956 no . .
C13 H11B 2.8636 no . .
C13 H15A 2.9211 no . .
C13 H15B 2.8649 no . .
C13a H11A 2.5235 no . .
C13a H11B 2.7600 no . .
C13a H15C 3.3957 no . .
C13a H15D 2.7301 no . .
C13a H16E 2.9148 no . .
C13a H16F 3.5460 no . .
C14 H11A 3.0448 no . .
C14 H12A 3.3202 no . .
C14 H12B 2.6036 no . .
C14 H16A 2.4498 no . .
C14 H16B 3.2490 no . .
C14 H16C 2.8458 no . .
C14a H12C 2.6348 no . .
C14a H12D 2.7767 no . .
C14a H16D 3.3799 no . .
C14a H16E 2.7494 no . .
C14a H16F 2.7490 no . .
C15 H13A 2.8180 no . .
C15 H13B 2.9467 no . .
C15a H13C 2.7923 no . .
C15a H13D 2.7753 no . .
C16 H14A 2.6013 no . .
C16 H14B 2.5310 no . .
C16a H13C 2.9204 no . .
C16a H13D 3.5464 no . .
C16a H14C 2.6807 no . .
C16a H14D 3.3713 no . .
C17 H5 2.6463 no . .
C17 H11A 3.4167 no . .
C17 H11B 2.7577 no . .
C17 H12A 2.6589 no . .
C17 H12B 3.3780 no . .
C17 H24A 3.2299 no . .
C17 H12C 3.5684 no . .
C17 H12D 3.0997 no . .
C18 H5 3.0319 no . .
C18 H10 3.2388 no . .
C18 H11B 2.7599 no . .
C18 H12A 2.6191 no . .
C18 H26 3.2584 no . .
C18 H27A 2.7116 no . .
C18 H28B 2.7622 no . .
C18 H34 2.9719 no . .
C18 H12D 3.0229 no . .
C19 H25B 3.1430 no . .
C19 H27A 2.7358 no . .
C19 H27B 3.3866 no . .
C19 H28B 2.7733 no . .
C19 H29B 3.5199 no . .
C19 H34 2.6475 no . .
C20 H18 3.2319 no . .
C20 H23A 2.6236 no . .
C20 H23B 3.2695 no . .
C20 H23C 3.0430 no . .
C20 H25A 2.5828 no . .
C20 H25B 2.5830 no . .
C20 H25C 3.1954 no . .
C20 H26 2.5841 no . .
C20 H34 3.3717 no . .
C21 H24A 3.4453 no . .
C21 H24B 2.8448 no . .
C21 H25A 2.8721 no . .
C21 H25B 3.4836 no . .
C22 H5 3.3103 no . .
C22 H10 2.6208 no . .
C22 H18 3.2394 no . .
C22 H23A 3.2286 no . .
C22 H23B 2.5882 no . .
C22 H23C 3.1197 no . .
C22 H24A 2.5993 no . .
C22 H24B 2.5966 no . .
C22 H24C 3.2063 no . .
C23 H24B 2.7029 no . .
C23 H25A 2.7504 no . .
C24 H8B 3.1183 no . .
C24 H10 3.5472 no . .
C24 H23B 2.9439 no . .
C24 H23C 3.2979 no . .
C24 H47A 3.2457 no . 2_546
C25 H23A 3.1074 no . .
C25 H23C 3.1689 no . .
C25 H26 3.3085 no . .
C25 H41A 3.2337 no . .
C26 H18 2.7077 no . .
C26 H25B 3.2381 no . .
C26 H28A 3.3988 no . .
C26 H28B 2.7282 no . .
C26 H29A 3.4846 no . .
C26 H29B 2.8865 no . .
C26 H34 2.7125 no . .
C26 H41A 3.1047 no . .
C27 H18 2.6368 no . .
C27 H29A 2.7460 no . .
C27 H29B 2.7802 no . .
C27 H34 3.5851 no . .
C28 H12A 3.3587 no . .
C28 H18 3.0864 no . .
C28 H26 2.6821 no . .
C28 H30A 2.7323 no . .
C28 H30B 2.6733 no . .
C28 H12D 3.4701 no . .
C29 H26 2.7870 no . .
C29 H27A 3.3944 no . .
C29 H27B 2.7330 no . .
C29 H31A 2.7679 no . .
C29 H31B 2.7386 no . .
C30 H28A 2.6908 no . .
C30 H28B 2.7256 no . .
C30 H32A 2.7322 no . .
C30 H32B 2.7595 no . .
C30 H32C 3.3799 no . .
C31 H29A 2.7773 no . .
C31 H29B 2.7195 no . .
C32 H30A 2.7472 no . .
C32 H30B 2.7173 no . .
C33 H18 3.5818 no . .
C33 H25B 2.8396 no . .
C33 H27A 2.7830 no . .
C33 H27B 2.5875 no . .
C33 H41A 3.0550 no . .
C34 H25B 2.9573 no . .
C34 H26 3.2616 no . .
C34 H27A 3.3668 no . .
C34 H42 3.2826 no . .
C34 H43A 3.2697 no . .
C34 H43B 3.5967 no . .
C35 H25B 3.5840 no . .
C35 H40B 3.1083 no . .
C35 H43A 2.7444 no . .
C35 H43B 2.5592 no . .
C36 H34 3.2438 no . .
C36 H39A 2.7189 no . .
C36 H39B 3.3025 no . .
C36 H39C 2.8424 no . .
C36 H40A 2.5996 no . .
C36 H40B 2.5893 no . .
C36 H40C 3.2044 no . .
C36 H42 2.6033 no . .
C36 H43B 2.8495 no . .
C37 H40A 2.9391 no . .
C37 H40B 3.5322 no . .
C37 H41A 3.4999 no . .
C37 H41B 2.9032 no . .
C38 H25B 3.3891 no . .
C38 H26 2.6149 no . .
C38 H27B 2.8511 no . .
C38 H34 3.2388 no . .
C38 H39A 3.1353 no . .
C38 H39B 2.5308 no . .
C38 H39C 3.1003 no . .
C38 H41A 2.5636 no . .
C38 H41B 2.5707 no . .
C38 H41C 3.1890 no . .
C39 H40A 2.8042 no . .
C39 H41B 2.8007 no . .
C40 H39A 3.3873 no . .
C40 H39C 2.9633 no . .
C40 H42 2.8543 no . .
C41 H26 2.8196 no . .
C41 H39B 2.7732 no . .
C41 H39C 3.5401 no . .
C42 H34 2.7053 no . .
C42 H40B 3.1553 no . .
C42 H44A 2.7779 no . .
C42 H44B 2.7751 no . .
C42 H50 2.7179 no . .
C42 H57A 3.2675 no . .
C43 H34 3.5022 no . .
C43 H45A 3.3811 no . .
C43 H45B 2.8015 no . .
C43 H46A 3.1927 no . .
C43 H46B 2.7203 no . .
C43 H50 2.6043 no . .
C44 H42 2.7023 no . .
C44 H46A 2.7028 no . .
C44 H46B 2.7875 no . .
C44 H50 2.8816 no . .
C44 H60B 3.3289 no . .
C45 H43A 2.7239 no . .
C45 H43B 2.7209 no . .
C45 H47A 2.7050 no . .
C45 H47B 2.8184 no . .
C45 H62B 3.5905 no . .
C46 H43A 2.6714 no . .
C46 H43B 3.2470 no . .
C46 H44A 2.8303 no . .
C46 H44B 3.3837 no . .
C46 H48A 2.8079 no . .
C46 H48B 3.3338 no . .
C46 H48C 2.5874 no . .
C46 H61B 3.1584 no . .
C47 H24B 3.4025 no . 2_556
C47 H45A 2.6885 no . .
C47 H45B 2.7740 no . .
C47 H61B 3.4904 no . .
C47 H63B 3.4111 no . .
C48 H23C 3.4123 no . 2_556
C48 H24B 3.1550 no . 2_556
C48 H46A 2.7318 no . .
C48 H46B 2.6092 no . .
C48 H55A 3.4843 no . 2_556
C48 H55C 3.0887 no . 2_556
C49 H34 2.5964 no . .
C49 H43A 2.7413 no . .
C49 H43B 3.3919 no . .
C49 H44A 2.8855 no . .
C49 H44B 3.5070 no . .
C49 H57A 3.1432 no . .
C50 H5 3.0034 no . .
C50 H34 3.0459 no . .
C50 H42 3.2259 no . .
C50 H43A 2.7533 no . .
C50 H44A 2.6956 no . .
C50 H58 3.2446 no . .
C50 H59A 2.7459 no . .
C50 H60B 2.8401 no . .
C51 H5 2.6116 no . .
C51 H56B 3.1747 no . .
C51 H56C 3.5774 no . .
C51 H59A 2.7497 no . .
C51 H59B 3.4161 no . .
C51 H60A 3.4510 no . .
C51 H60B 2.9711 no . .
C52 H5 3.1966 no . .
C52 H24A 3.4293 no . .
C52 H50 3.2324 no . .
C52 H55A 2.6057 no . .
C52 H55B 3.2369 no . .
C52 H55C 3.1596 no . .
C52 H56A 3.1782 no . .
C52 H56B 2.6355 no . .
C52 H56C 2.4854 no . .
C52 H58 2.6457 no . .
C53 H56B 3.5623 no . .
C53 H56C 2.7838 no . .
C53 H57A 3.4409 no . .
C53 H57C 2.8480 no . .
C54 H34 3.1121 no . .
C54 H42 2.6527 no . .
C54 H50 3.2386 no . .
C54 H55A 3.1912 no . .
C54 H55B 2.5314 no . .
C54 H55C 3.1929 no . .
C54 H57A 2.5630 no . .
C54 H57B 3.1859 no . .
C54 H57C 2.5721 no . .
C55 H48A 3.2854 no . 2_546
C55 H48B 3.4520 no . 2_546
C55 H56C 2.8030 no . .
C55 H57C 2.7466 no . .
C56 H9A 2.8758 no . .
C56 H55A 2.6070 no . .
C56 H58 2.9243 no . .
C57 H40B 2.9667 no . .
C57 H42 2.9951 no . .
C57 H55B 2.5245 no . .
C58 H5 2.7084 no . .
C58 H9A 3.1021 no . .
C58 H50 2.7231 no . .
C58 H56B 3.1839 no . .
C58 H60A 2.7110 no . .
C58 H60B 2.8250 no . .
C59 H5 3.5169 no . .
C59 H50 2.6466 no . .
C59 H61A 2.7232 no . .
C59 H61B 2.6867 no . .
C60 H44A 3.3241 no . .
C60 H46A 3.4127 no . .
C60 H50 3.0438 no . .
C60 H58 2.6700 no . .
C60 H62A 2.7533 no . .
C60 H62B 2.7109 no . .
C61 H46A 3.1057 no . .
C61 H59A 2.7653 no . .
C61 H59B 2.6482 no . .
C61 H63A 2.7172 no . .
C61 H63B 2.7364 no . .
C62 H60A 2.7608 no . .
C62 H60B 2.7254 no . .
C62 H64A 2.7370 no . .
C62 H64B 2.7349 no . .
C62 H64C 3.3608 no . .
C63 H47B 3.3918 no . .
C63 H61A 2.7535 no . .
C63 H61B 2.7117 no . .
C64 H62A 2.7083 no . .
C64 H62B 2.7274 no . .
H1A H8A 2.9264 no . .
H1A H8C 3.5849 no . .
H1B H9B 2.9420 no . .
H1C H8A 2.7563 no . .
H1C H9B 2.5177 no . .
H5 H10 3.5504 no . .
H5 H11B 3.1629 no . .
H5 H18 3.1458 no . .
H5 H24A 3.0037 no . .
H5 H34 3.3655 no . .
H5 H50 3.1632 no . .
H5 H58 3.5507 no . .
H5 H59A 3.2322 no . .
H8A H10 3.5809 no . .
H8A H24C 3.3483 no . .
H8B H10 2.2869 no . .
H8B H24A 3.3405 no . .
H8B H24C 2.8374 no . .
H8C H10 3.2339 no . .
H9A H56A 2.7488 no . .
H9A H56B 2.5390 no . .
H9A H58 2.3186 no . .
H9C H58 3.2782 no . .
H10 H11A 2.4092 no . .
H10 H11B 2.8608 no . .
H10 H12A 2.7291 no . .
H10 H12B 2.3160 no . .
H10 H18 3.5045 no . .
H10 H24A 3.5114 no . .
H10 H12C 2.4427 no . .
H10 H12D 3.0025 no . .
H11A H12A 2.8520 no . .
H11A H12B 2.3494 no . .
H11A H13B 3.1101 no . .
H11A H14A 3.1058 no . .
H11A H14B 2.5450 no . .
H11A H18 3.5864 no . .
H11A H12C 2.2629 no . .
H11A H12D 2.7560 no . .
H11A H13C 2.2732 no . .
H11A H13D 2.9277 no . .
H11B H12A 2.3789 no . .
H11B H12B 2.8533 no . .
H11B H13B 2.6720 no . .
H11B H14B 3.2840 no . .
H11B H18 2.1657 no . .
H11B H12C 2.8664 no . .
H11B H12D 2.3698 no . .
H11B H13C 2.9424 no . .
H11B H13D 2.6684 no . .
H12A H13A 2.2399 no . .
H12A H13B 2.4081 no . .
H12A H14A 3.4120 no . .
H12A H18 2.4253 no . .
H12A H28A 3.4634 no . .
H12A H28B 2.4932 no . .
H12B H13A 2.3855 no . .
H12B H13B 2.8362 no . .
H12B H14A 2.2784 no . .
H12B H14B 2.9303 no . .
H13A H14A 2.4118 no . .
H13A H14B 2.8344 no . .
H13A H15A 2.7504 no . .
H13A H15B 3.0527 no . .
H13A H28A 3.5428 no . .
H13A H28B 3.4359 no . .
H13B H14A 2.8302 no . .
H13B H14B 2.2870 no . .
H13B H15A 3.3525 no . .
H13B H15B 2.8278 no . .
H13B H18 3.5841 no . .
H13B H28A 3.4620 no . .
H14A H15A 2.3170 no . .
H14A H15B 2.8357 no . .
H14A H16A 2.2607 no . .
H14A H16B 3.3328 no . .
H14A H16C 3.1909 no . .
H14B H15A 2.8331 no . .
H14B H15B 2.3706 no . .
H14B H16A 2.4868 no . .
H14B H16B 3.4755 no . .
H14B H16C 2.6112 no . .
H15A H16A 2.5225 no . .
H15A H16B 2.2307 no . .
H15A H16C 2.8197 no . .
H15B H16A 2.8216 no . .
H15B H16B 2.5182 no . .
H15B H16C 2.2333 no . .
H18 H26 3.5315 no . .
H18 H27A 2.1136 no . .
H18 H27B 3.5512 no . .
H18 H28A 3.4722 no . .
H18 H28B 2.6214 no . .
H18 H34 3.0700 no . .
H18 H12D 2.7042 no . .
H23A H25A 2.7608 no . .
H23A H25C 3.5311 no . .
H23B H24B 2.5271 no . .
H23B H24C 3.3918 no . .
H23B H48B 3.4932 no . 2_546
H23C H24B 2.5043 no . .
H23C H25A 2.4034 no . .
H23C H48B 2.5174 no . 2_546
H24B H47A 2.7812 no . 2_546
H24B H48A 2.8587 no . 2_546
H24B H48B 2.8540 no . 2_546
H24B H55C 3.1541 no . .
H24C H47A 2.8199 no . 2_546
H25A H55C 2.9695 no . .
H25B H26 3.1634 no . .
H25B H34 3.1603 no . .
H25B H41A 3.1638 no . .
H25C H41A 2.9503 no . .
H26 H27A 2.8534 no . .
H26 H27B 2.3893 no . .
H26 H28B 2.8976 no . .
H26 H29A 3.0518 no . .
H26 H29B 2.2388 no . .
H26 H34 3.5314 no . .
H26 H41A 2.3214 no . .
H26 H41C 3.2816 no . .
H27A H28A 2.2933 no . .
H27A H28B 2.3861 no . .
H27A H34 3.3219 no . .
H27B H28A 2.3876 no . .
H27B H28B 2.8549 no . .
H27B H29A 2.5386 no . .
H27B H29B 3.0258 no . .
H28A H29A 2.3861 no . .
H28A H29B 2.8594 no . .
H28A H30A 2.5245 no . .
H28A H30B 2.9006 no . .
H28A H12D 3.4300 no . .
H28B H29A 2.8596 no . .
H28B H29B 2.3577 no . .
H28B H30A 3.0461 no . .
H28B H30B 2.4987 no . .
H28B H12D 2.6752 no . .
H29A H30A 2.3249 no . .
H29A H30B 2.8395 no . .
H29A H31A 2.6206 no . .
H29A H31B 3.0509 no . .
H29B H30A 2.8399 no . .
H29B H30B 2.3726 no . .
H29B H31A 3.0074 no . .
H29B H31B 2.5270 no . .
H29B H41A 3.4809 no . .
H30A H31A 2.3689 no . .
H30A H31B 2.8672 no . .
H30A H32A 2.5668 no . .
H30A H32B 3.0660 no . .
H30B H31A 2.8669 no . .
H30B H31B 2.3934 no . .
H30B H32A 2.9781 no . .
H30B H32B 2.5651 no . .
H31A H32A 2.3565 no . .
H31A H32B 2.8384 no . .
H31A H32C 2.3178 no . .
H31B H32A 2.8389 no . .
H31B H32B 2.3348 no . .
H31B H32C 2.3390 no . .
H34 H42 3.5481 no . .
H34 H43A 3.1944 no . .
H34 H50 3.2638 no . .
H39A H40A 3.0529 no . .
H39B H41B 2.3663 no . .
H39B H41C 3.2135 no . .
H39C H40A 2.2309 no . .
H39C H40C 3.5554 no . .
H39C H41B 2.8056 no . .
H40B H42 2.3752 no . .
H40B H57A 2.7904 no . .
H40B H57B 2.6658 no . .
H40C H42 3.3147 no . .
H42 H43A 2.8481 no . .
H42 H43B 2.3830 no . .
H42 H44A 2.9713 no . .
H42 H44B 2.5239 no . .
H42 H50 3.4734 no . .
H42 H57A 2.5318 no . .
H42 H57B 3.4513 no . .
H43A H44A 2.3817 no . .
H43A H44B 2.8693 no . .
H43A H45A 3.5929 no . .
H43A H45B 3.1092 no . .
H43A H46A 2.7013 no . .
H43A H46B 2.2085 no . .
H43A H50 2.1710 no . .
H43B H44A 2.8692 no . .
H43B H44B 2.3839 no . .
H43B H45B 2.6150 no . .
H43B H46B 2.7927 no . .
H43B H50 3.5541 no . .
H44A H45A 2.3150 no . .
H44A H45B 2.8539 no . .
H44A H46A 2.6205 no . .
H44A H46B 3.2017 no . .
H44A H50 2.3240 no . .
H44A H60B 2.3867 no . .
H44A H62B 3.3788 no . .
H44B H45A 2.3785 no . .
H44B H45B 2.3090 no . .
H45A H46A 2.3840 no . .
H45A H46B 2.8374 no . .
H45A H47A 2.8702 no . .
H45A H47B 2.5989 no . .
H45A H62B 2.8523 no . .
H45B H46A 2.8375 no . .
H45B H46B 2.3129 no . .
H45B H47A 2.5669 no . .
H45B H47B 3.1795 no . .
H46A H47A 2.8630 no . .
H46A H47B 2.3318 no . .
H46A H48A 3.2035 no . .
H46A H48B 3.5358 no . .
H46A H48C 2.4616 no . .
H46A H50 3.0367 no . .
H46A H59A 3.0229 no . .
H46A H60B 3.0617 no . .
H46A H61B 2.2944 no . .
H46A H62B 3.3705 no . .
H46B H47A 2.4251 no . .
H46B H47B 2.8618 no . .
H46B H48A 2.5705 no . .
H46B H48B 3.5507 no . .
H46B H48C 2.6875 no . .
H47A H48A 2.3011 no . .
H47A H48B 2.4565 no . .
H47A H48C 2.8581 no . .
H47B H48A 2.8562 no . .
H47B H48B 2.2942 no . .
H47B H48C 2.4653 no . .
H47B H61B 3.0917 no . .
H47B H62B 3.5216 no . .
H47B H63B 2.4721 no . .
H48A H55A 2.8390 no . 2_556
H48A H55C 2.7871 no . 2_556
H48A H56A 3.5692 no . 2_556
H48B H55A 3.4305 no . 2_556
H48B H55C 2.5968 no . 2_556
H48C H55C 3.4611 no . 2_556
H48C H61B 3.2770 no . .
H50 H58 3.5038 no . .
H50 H59A 2.1491 no . .
H50 H59B 3.5735 no . .
H50 H60B 2.5141 no . .
H55A H56A 3.0110 no . .
H55A H56B 3.4382 no . .
H55A H56C 2.0089 no . .
H55A H57C 3.1067 no . .
H55B H56C 3.2923 no . .
H55B H57A 3.2915 no . .
H55B H57B 3.0487 no . .
H55B H57C 1.9240 no . .
H55C H56C 3.5106 no . .
H55C H57C 3.4941 no . .
H56A H58 3.5140 no . .
H56B H58 2.3959 no . .
H58 H59A 2.8575 no . .
H58 H59B 2.4140 no . .
H58 H60A 2.4286 no . .
H58 H60B 3.0130 no . .
H59A H60A 2.8654 no . .
H59A H60B 2.3361 no . .
H59A H61A 3.0896 no . .
H59A H61B 2.5574 no . .
H59B H60A 2.4276 no . .
H59B H60B 2.8647 no . .
H59B H61A 2.4715 no . .
H59B H61B 2.8540 no . .
H60A H61A 2.3612 no . .
H60A H61B 2.8636 no . .
H60A H62A 2.5980 no . .
H60A H62B 3.0097 no . .
H60B H61A 2.8637 no . .
H60B H61B 2.3900 no . .
H60B H62A 3.0205 no . .
H60B H62B 2.5144 no . .
H61A H62A 2.3531 no . .
H61A H62B 2.8581 no . .
H61A H63A 2.5583 no . .
H61A H63B 3.0524 no . .
H61B H62A 2.8583 no . .
H61B H62B 2.3874 no . .
H61B H63A 2.9575 no . .
H61B H63B 2.5339 no . .
H62A H63A 2.3640 no . .
H62A H63B 2.8467 no . .
H62A H64A 3.0007 no . .
H62A H64B 2.5434 no . .
H62A H64C 3.5947 no . .
H62B H63A 2.8468 no . .
H62B H63B 2.3481 no . .
H62B H64A 2.5660 no . .
H62B H64B 3.0270 no . .
H63A H64A 2.8451 no . .
H63A H64B 2.3539 no . .
H63A H64C 2.3348 no . .
H63B H64A 2.3523 no . .
H63B H64B 2.8450 no . .
H63B H64C 2.3364 no . .
H12C H13C 2.4455 no . .
H12C H13D 2.8708 no . .
H12C H14C 2.4312 no . .
H12C H14D 2.8334 no . .
H12D H13C 2.8712 no . .
H12D H13D 2.3356 no . .
H12D H14C 3.0788 no . .
H12D H14D 2.5640 no . .
H13C H14C 2.3583 no . .
H13C H14D 2.8546 no . .
H13C H15D 3.0073 no . .
H13C H16E 2.3796 no . .
H13C H16F 3.2149 no . .
H13D H14C 2.8548 no . .
H13D H14D 2.3724 no . .
H13D H15D 2.5603 no . .
H13D H16E 3.2036 no . .
H14C H15C 2.4004 no . .
H14C H15D 2.8533 no . .
H14C H16D 3.5781 no . .
H14C H16E 2.9505 no . .
H14C H16F 2.5144 no . .
H14D H15C 2.2775 no . .
H14D H15D 2.4068 no . .
H14D H16F 3.5830 no . .
H15C H16D 2.3536 no . .
H15C H16E 2.8589 no . .
H15C H16F 2.3698 no . .
H15D H16D 2.3540 no . .
H15D H16E 2.3696 no . .
H15D H16F 2.8591 no . .
Br1 H25A 3.3172 no . 1_455
Br1 H25B 3.5127 no . 1_455
Br1 H25C 3.0055 no . 1_455
Br1 H30B 3.3970 no . 4_455
Br1 H32B 2.9292 no . 4_455
Br1 H57B 3.3763 no . 1_455
Br1 H62A 3.1428 no . 4_454
Br1 H62B 3.5698 no . 4_454
Br2 H60A 3.3888 no . 4_554
Br2 H61A 2.7524 no . 4_554
Br2 H62A 2.7099 no . 4_554
Br2 H63A 3.2700 no . 4_554
Br3 H11A 3.3073 no . 1_655
Br3 H59B 3.3810 no . 1_655
Br3 H64C 3.5661 no . 3_667
Br4 H62A 3.2365 no . 4_554
Br4 H64B 3.4106 no . 4_554
O1 H23A 2.8626 no . 4_455
O1 H40A 3.0605 no . 1_455
O1 H40B 3.1987 no . 1_455
O1 H57B 3.1804 no . 1_455
O2 H25C 3.3077 no . 1_455
O2 H41A 3.1152 no . 1_455
O2 H41B 2.6936 no . 1_455
O3 H57A 2.5034 no . 4_454
O3 H57B 3.5186 no . 4_454
O3 H57C 3.4653 no . 4_454
O4 H9A 3.2019 no . 4_554
O4 H9C 2.7004 no . 4_554
O4 H56B 3.3368 no . 4_554
O4 H58 3.5585 no . 4_554
O4 H60A 3.2356 no . 4_554
O5 H16A 3.5972 no . 1_655
O5 H27A 3.3300 no . 3_666
O5 H27B 3.2860 no . 3_666
O5 H28A 3.0860 no . 3_666
O6 H30A 3.1886 no . 3_666
O6 H64A 3.4310 no . 3_667
O7 H1B 2.9010 no . 1_655
O8 H31B 3.5176 no . 4_455
C1 H25B 3.0882 no . 1_455
C1 H25C 2.9170 no . 1_455
C1 H40A 3.4991 no . 1_455
C1 H40B 3.5982 no . 1_455
C1 H57B 3.2721 no . 1_455
C2 H40A 3.4412 no . 1_455
C3 H40A 3.1946 no . 1_455
C7 H41B 3.2542 no . 1_455
C8 H25C 3.3771 no . 1_455
C8 H60B 3.5692 no . 4_454
C9 H23A 3.2434 no . 4_455
C9 H29B 3.0688 no . 4_455
C9 H30B 3.4020 no . 4_455
C9 H31B 3.3029 no . 4_455
C9 H57B 3.2510 no . 1_455
C10 H57C 3.5325 no . 4_454
C11 H15B 3.2705 no . 3_566
C11 H41B 3.4861 no . 1_455
C11 H15D 3.3861 no . 3_566
C12 H57C 3.3157 no . 4_454
C12a H57C 3.5016 no . 4_454
C13 H39A 3.4219 no . 3_666
C13 H39B 3.3479 no . 3_666
C13a H41C 3.5863 no . 1_455
C13a H13D 3.2538 no . 3_566
C14 H41C 3.1102 no . 1_455
C14a H39A 3.5686 no . 3_666
C14a H48C 3.4377 no . 3_566
C14a H64B 3.3624 no . 1_554
C14a H64C 3.4278 no . 1_554
C15 H11B 3.2364 no . 3_566
C15a H11B 3.3515 no . 3_566
C15a H48C 3.3968 no . 3_566
C15a H59A 3.4093 no . 3_566
C15a H64C 3.4654 no . 1_554
C16 H11B 3.5746 no . 3_566
C16 H18 3.5763 no . 3_566
C16 H27A 3.2780 no . 3_566
C16 H41C 3.3729 no . 1_455
C16 H43A 3.4802 no . 3_566
C16 H46B 3.5591 no . 3_566
C16a H11B 3.2057 no . 3_566
C16a H18 3.5358 no . 3_566
C16a H43A 3.5225 no . 3_566
C18 H16C 3.5273 no . 3_566
C19 H9C 3.1809 no . 4_554
C20 H9C 2.6286 no . 4_554
C21 H9C 2.9362 no . 4_554
C22 H57A 3.0631 no . 4_454
C22 H57B 3.4712 no . 4_454
C22 H57C 3.5736 no . 4_454
C23 H9C 3.2957 no . 4_554
C23 H40B 3.5361 no . 4_454
C23 H40C 3.2830 no . 4_454
C23 H60A 3.4465 no . 4_554
C23 H61A 3.3115 no . 4_554
C24 H32C 3.4929 no . 4_455
C25 H1A 2.6915 no . 1_655
C25 H1C 3.4190 no . 1_655
C25 H60A 3.0730 no . 4_554
C27 H16C 3.3500 no . 3_566
C27 H27B 3.0506 no . 3_666
C28 H39A 3.3280 no . 3_666
C28 H39B 3.4543 no . 3_666
C29 H9A 3.5672 no . 4_554
C29 H9B 3.5819 no . 4_554
C29 H56A 3.4832 no . 4_554
C30 H9B 3.2900 no . 4_554
C30 H39A 3.5636 no . 3_666
C30 H64A 3.4099 no . 1_554
C31 H9B 3.4346 no . 4_554
C31 H43B 3.4108 no . 3_666
C31 H46B 3.4060 no . 3_666
C31 H56A 3.4119 no . 4_554
C32 H24C 3.3440 no . 4_554
C32 H43B 3.4948 no . 3_666
C32 H45A 3.0892 no . 1_554
C32 H45B 3.0416 no . 3_666
C32 H62B 3.3995 no . 1_554
C32 H64A 3.4057 no . 1_554
C36 H30A 3.2979 no . 3_666
C37 H28A 2.9513 no . 3_666
C37 H30A 3.4256 no . 3_666
C38 H28A 3.1273 no . 3_666
C39 H13A 3.3700 no . 3_666
C39 H13B 3.2201 no . 3_666
C39 H28A 2.7763 no . 3_666
C39 H30A 3.5499 no . 3_666
C39 H13D 3.5431 no . 3_666
C39 H14D 3.3783 no . 3_666
C39 H15D 3.2674 no . 3_666
C40 H1B 3.1621 no . 1_655
C40 H23B 3.1359 no . 4_555
C40 H59B 3.3003 no . 1_655
C41 H1A 3.5779 no . 1_655
C41 H11A 3.2353 no . 1_655
C41 H14A 3.5817 no . 1_655
C41 H14B 3.2912 no . 1_655
C41 H16A 3.4423 no . 1_655
C41 H56A 3.2932 no . 4_554
C41 H56B 3.1144 no . 4_554
C41 H56C 3.1722 no . 4_554
C41 H13C 3.3999 no . 1_655
C43 H16B 3.4764 no . 3_566
C43 H31A 3.4858 no . 3_666
C44 H32C 3.5794 no . 1_556
C45 H32A 3.4614 no . 1_556
C45 H32A 3.5587 no . 3_666
C45 H32C 3.5978 no . 1_556
C45 H32C 3.4777 no . 3_666
C45 H45B 3.0809 no . 3_667
C46 H16B 3.5653 no . 3_566
C46 H31A 3.3582 no . 3_666
C47 H32C 3.5936 no . 3_666
C47 H63A 3.3655 no . 3_567
C48 H15A 3.5041 no . 3_566
C48 H63A 2.7766 no . 3_567
C48 H64B 3.5792 no . 3_567
C48 H14C 3.4487 no . 3_566
C50 H8C 3.4568 no . 4_555
C50 H16D 3.5311 no . 3_566
C51 H8C 3.2077 no . 4_555
C52 H8C 3.2070 no . 4_555
C53 H8C 3.4885 no . 4_555
C55 H12B 3.3881 no . 4_555
C55 H12C 3.3963 no . 4_555
C55 H14C 3.5765 no . 4_555
C56 H8C 3.3923 no . 4_555
C56 H29B 3.5190 no . 4_455
C56 H31B 3.4686 no . 4_455
C56 H41A 2.9783 no . 4_455
C56 H41C 2.8880 no . 4_455
C57 H1B 3.1292 no . 1_655
C57 H10 3.3259 no . 4_555
C57 H12B 3.5842 no . 4_555
C59 H23A 3.4788 no . 4_455
C59 H15C 3.5813 no . 3_566
C60 H23A 3.3092 no . 4_455
C61 H23A 3.5647 no . 4_455
C61 H23C 3.5839 no . 4_455
C63 H48B 3.2479 no . 3_567
C63 H48C 3.1943 no . 3_567
C63 H61B 3.5818 no . 3_567
C63 H63A 3.5400 no . 3_567
C63 H63B 3.4473 no . 3_567
C64 H13A 3.5483 no . 1_556
C64 H39A 3.4913 no . 3_667
C64 H48C 3.2346 no . 3_567
C64 H14D 3.0606 no . 1_556
C64 H15C 3.5808 no . 1_556
H1A C25 2.6915 no . 1_455
H1A C41 3.5779 no . 1_455
H1A H25A 3.2416 no . 1_455
H1A H25B 2.3894 no . 1_455
H1A H25C 2.1740 no . 1_455
H1A H41A 3.1768 no . 1_455
H1A H41B 3.1078 no . 1_455
H1B O7 2.9010 no . 1_455
H1B C40 3.1621 no . 1_455
H1B C57 3.1292 no . 1_455
H1B H25B 3.1741 no . 1_455
H1B H25C 3.4718 no . 1_455
H1B H40A 2.8135 no . 1_455
H1B H40B 2.6484 no . 1_455
H1B H57B 2.4900 no . 1_455
H1C C25 3.4190 no . 1_455
H1C H25A 3.5419 no . 1_455
H1C H25B 3.2971 no . 1_455
H1C H25C 2.8901 no . 1_455
H1C H32B 3.4850 no . 4_455
H1C H57B 3.2633 no . 1_455
H5 H16D 3.0481 no . 3_566
H8A H25C 3.0957 no . 1_455
H8A H32B 3.2467 no . 4_455
H8A H44A 3.5319 no . 4_454
H8A H60A 3.5465 no . 4_454
H8A H60B 3.1931 no . 4_454
H8B H57A 2.9124 no . 4_454
H8B H57C 3.4711 no . 4_454
H8C C50 3.4568 no . 4_454
H8C C51 3.2077 no . 4_454
H8C C52 3.2070 no . 4_454
H8C C53 3.4885 no . 4_454
H8C C56 3.3923 no . 4_454
H8C H25C 3.2073 no . 1_455
H8C H56B 2.9194 no . 4_454
H8C H56C 3.1108 no . 4_454
H8C H58 3.5568 no . 4_454
H8C H60A 3.3462 no . 4_454
H8C H60B 3.0682 no . 4_454
H9A O4 3.2019 no . 4_455
H9A C29 3.5672 no . 4_455
H9A H26 3.5839 no . 4_455
H9A H29B 2.6960 no . 4_455
H9A H30B 3.5411 no . 4_455
H9A H31B 2.8651 no . 4_455
H9B C29 3.5819 no . 4_455
H9B C30 3.2900 no . 4_455
H9B C31 3.4346 no . 4_455
H9B H29B 3.0311 no . 4_455
H9B H30B 2.6837 no . 4_455
H9B H31B 2.8445 no . 4_455
H9B H32B 3.4772 no . 4_455
H9B H57B 3.1330 no . 1_455
H9C O4 2.7004 no . 4_455
H9C C19 3.1809 no . 4_455
H9C C20 2.6286 no . 4_455
H9C C21 2.9362 no . 4_455
H9C C23 3.2957 no . 4_455
H9C H23A 2.7661 no . 4_455
H9C H26 3.3392 no . 4_455
H9C H28B 3.3734 no . 4_455
H9C H29B 2.9653 no . 4_455
H9C H30B 3.5091 no . 4_455
H9C H57B 2.9388 no . 1_455
H10 C57 3.3259 no . 4_454
H10 H57A 3.0210 no . 4_454
H10 H57C 2.7606 no . 4_454
H11A Br3 3.3073 no . 1_455
H11A C41 3.2353 no . 1_455
H11A H15B 3.3226 no . 3_566
H11A H39B 3.3896 no . 1_455
H11A H39C 3.5216 no . 1_455
H11A H41B 2.5141 no . 1_455
H11A H41C 3.0961 no . 1_455
H11A H13D 3.5219 no . 3_566
H11A H15D 3.2279 no . 3_566
H11B C15 3.2364 no . 3_566
H11B C15a 3.3515 no . 3_566
H11B C16 3.5746 no . 3_566
H11B C16a 3.2057 no . 3_566
H11B H14B 3.4538 no . 3_566
H11B H15B 2.4072 no . 3_566
H11B H16C 2.9828 no . 3_566
H11B H13D 3.3582 no . 3_566
H11B H15D 2.6780 no . 3_566
H11B H16D 3.1506 no . 3_566
H11B H16E 2.7287 no . 3_566
H12A H57C 3.1067 no . 4_454
H12B C55 3.3881 no . 4_454
H12B C57 3.5842 no . 4_454
H12B H55A 2.9446 no . 4_454
H12B H55B 2.8655 no . 4_454
H12B H56C 3.2840 no . 4_454
H12B H57C 2.6235 no . 4_454
H13A C39 3.3700 no . 3_666
H13A C64 3.5483 no . 1_554
H13A H39A 2.8122 no . 3_666
H13A H39B 3.1881 no . 3_666
H13A H64B 2.9926 no . 1_554
H13A H64C 3.3194 no . 1_554
H13B C39 3.2201 no . 3_666
H13B H14B 3.1277 no . 3_566
H13B H39A 3.0983 no . 3_666
H13B H39B 2.6102 no . 3_666
H14A C41 3.5817 no . 1_455
H14A H41C 2.6766 no . 1_455
H14A H55A 2.9032 no . 4_454
H14A H56A 3.4946 no . 4_454
H14A H56C 2.8731 no . 4_454
H14B C41 3.2912 no . 1_455
H14B H11B 3.4538 no . 3_566
H14B H13B 3.1277 no . 3_566
H14B H39B 3.4953 no . 1_455
H14B H41B 3.2248 no . 1_455
H14B H41C 2.6222 no . 1_455
H15A C48 3.5041 no . 3_566
H15A H46A 3.5291 no . 3_566
H15A H46B 3.5622 no . 3_566
H15A H48A 3.4543 no . 3_566
H15A H48C 2.7146 no . 3_566
H15A H59A 3.4559 no . 3_566
H15A H64C 3.3306 no . 1_554
H15B C11 3.2705 no . 3_566
H15B H11A 3.3226 no . 3_566
H15B H11B 2.4072 no . 3_566
H16A O5 3.5972 no . 1_455
H16A C41 3.4423 no . 1_455
H16A H27A 3.4997 no . 3_566
H16A H29A 3.0994 no . 1_455
H16A H31A 3.4982 no . 1_455
H16A H41C 2.5876 no . 1_455
H16A H46B 3.5702 no . 3_566
H16A H56A 3.2043 no . 4_454
H16B C43 3.4764 no . 3_566
H16B C46 3.5653 no . 3_566
H16B H31A 3.5476 no . 1_455
H16B H34 3.4999 no . 3_566
H16B H43A 2.5167 no . 3_566
H16B H46A 3.4115 no . 3_566
H16B H46B 2.8053 no . 3_566
H16B H50 3.2903 no . 3_566
H16C C18 3.5273 no . 3_566
H16C C27 3.3500 no . 3_566
H16C H11B 2.9828 no . 3_566
H16C H18 2.6722 no . 3_566
H16C H27A 2.3738 no . 3_566
H16C H34 3.5253 no . 3_566
H16C H41C 3.4664 no . 1_455
H18 C16 3.5763 no . 3_566
H18 C16a 3.5358 no . 3_566
H18 H16C 2.6722 no . 3_566
H18 H16D 3.1713 no . 3_566
H18 H16E 2.9934 no . 3_566
H23A O1 2.8626 no . 4_554
H23A C9 3.2434 no . 4_554
H23A C59 3.4788 no . 4_554
H23A C60 3.3092 no . 4_554
H23A C61 3.5647 no . 4_554
H23A H9C 2.7661 no . 4_554
H23A H40B 3.4035 no . 4_454
H23A H40C 3.1201 no . 4_454
H23A H58 3.3968 no . 4_554
H23A H59B 2.9433 no . 4_554
H23A H60A 2.7009 no . 4_554
H23A H61A 2.9560 no . 4_554
H23B C40 3.1359 no . 4_454
H23B H40B 2.7632 no . 4_454
H23B H40C 2.6284 no . 4_454
H23B H57A 3.0851 no . 4_454
H23B H57B 3.3444 no . 4_454
H23B H61A 3.5136 no . 4_554
H23C C61 3.5839 no . 4_554
H23C H40C 3.5681 no . 4_454
H23C H60A 3.3079 no . 4_554
H23C H61A 2.8895 no . 4_554
H23C H62A 3.2238 no . 4_554
H24C C32 3.3440 no . 4_455
H24C H31B 3.3801 no . 4_455
H24C H32B 3.4318 no . 4_455
H24C H32C 2.5720 no . 4_455
H24C H44B 3.3875 no . 4_454
H25A Br1 3.3172 no . 1_655
H25A H1A 3.2416 no . 1_655
H25A H1C 3.5419 no . 1_655
H25A H60A 2.9226 no . 4_554
H25A H62A 2.9680 no . 4_554
H25B Br1 3.5127 no . 1_655
H25B C1 3.0882 no . 1_655
H25B H1A 2.3894 no . 1_655
H25B H1B 3.1741 no . 1_655
H25B H1C 3.2971 no . 1_655
H25C Br1 3.0055 no . 1_655
H25C O2 3.3077 no . 1_655
H25C C1 2.9170 no . 1_655
H25C C8 3.3771 no . 1_655
H25C H1A 2.1740 no . 1_655
H25C H1B 3.4718 no . 1_655
H25C H1C 2.8901 no . 1_655
H25C H8A 3.0957 no . 1_655
H25C H8C 3.2073 no . 1_655
H25C H56B 3.4568 no . 4_554
H25C H60A 2.6731 no . 4_554
H25C H62A 3.4833 no . 4_554
H26 H9A 3.5839 no . 4_554
H26 H9C 3.3392 no . 4_554
H26 H56B 3.5509 no . 4_554
H27A O5 3.3300 no . 3_666
H27A C16 3.2780 no . 3_566
H27A H16A 3.4997 no . 3_566
H27A H16C 2.3738 no . 3_566
H27A H27B 3.2637 no . 3_666
H27A H16E 2.9901 no . 3_566
H27B O5 3.2860 no . 3_666
H27B C27 3.0506 no . 3_666
H27B H27A 3.2637 no . 3_666
H27B H27B 2.1194 no . 3_666
H27B H29A 3.5104 no . 3_666
H28A O5 3.0860 no . 3_666
H28A C37 2.9513 no . 3_666
H28A C38 3.1273 no . 3_666
H28A C39 2.7763 no . 3_666
H28A H39A 2.4298 no . 3_666
H28A H39B 2.5036 no . 3_666
H28B H9C 3.3734 no . 4_554
H28B H39A 3.5173 no . 3_666
H29A H16A 3.0994 no . 1_655
H29A H27B 3.5104 no . 3_666
H29A H56A 3.4360 no . 4_554
H29B C9 3.0688 no . 4_554
H29B C56 3.5190 no . 4_554
H29B H9A 2.6960 no . 4_554
H29B H9B 3.0311 no . 4_554
H29B H9C 2.9653 no . 4_554
H29B H56A 2.7534 no . 4_554
H29B H56B 3.4286 no . 4_554
H30A O6 3.1886 no . 3_666
H30A C36 3.2979 no . 3_666
H30A C37 3.4256 no . 3_666
H30A C39 3.5499 no . 3_666
H30A H39A 2.7964 no . 3_666
H30A H43B 3.0820 no . 3_666
H30A H64A 2.8964 no . 1_554
H30B Br1 3.3970 no . 4_554
H30B C9 3.4020 no . 4_554
H30B H9A 3.5411 no . 4_554
H30B H9B 2.6837 no . 4_554
H30B H9C 3.5091 no . 4_554
H30B H64A 3.0783 no . 1_554
H30B H64B 3.5621 no . 1_554
H31A C43 3.4858 no . 3_666
H31A C46 3.3582 no . 3_666
H31A H16A 3.4982 no . 1_655
H31A H16B 3.5476 no . 1_655
H31A H43A 3.2634 no . 3_666
H31A H43B 2.8233 no . 3_666
H31A H45B 3.2619 no . 3_666
H31A H46B 2.5202 no . 3_666
H31A H48A 3.5237 no . 3_666
H31A H56A 3.3315 no . 4_554
H31A H16F 3.5945 no . 1_655
H31B O8 3.5176 no . 4_554
H31B C9 3.3029 no . 4_554
H31B C56 3.4686 no . 4_554
H31B H9A 2.8651 no . 4_554
H31B H9B 2.8445 no . 4_554
H31B H24C 3.3801 no . 4_554
H31B H56A 2.6905 no . 4_554
H32A C45 3.4614 no . 1_554
H32A C45 3.5587 no . 3_666
H32A H43B 2.8622 no . 3_666
H32A H45A 2.5549 no . 1_554
H32A H45B 2.6736 no . 3_666
H32A H62B 3.1382 no . 1_554
H32A H64A 2.8576 no . 1_554
H32B Br1 2.9292 no . 4_554
H32B H1C 3.4850 no . 4_554
H32B H8A 3.2467 no . 4_554
H32B H9B 3.4772 no . 4_554
H32B H24C 3.4318 no . 4_554
H32B H45A 3.2868 no . 1_554
H32B H62B 2.8112 no . 1_554
H32B H64A 3.1630 no . 1_554
H32C C24 3.4929 no . 4_554
H32C C44 3.5794 no . 1_554
H32C C45 3.5978 no . 1_554
H32C C45 3.4777 no . 3_666
H32C C47 3.5936 no . 3_666
H32C H24C 2.5720 no . 4_554
H32C H44B 2.9742 no . 1_554
H32C H45A 2.9528 no . 1_554
H32C H45B 2.6170 no . 3_666
H32C H46B 3.3368 no . 3_666
H32C H47A 2.8167 no . 3_666
H34 H16B 3.4999 no . 3_566
H34 H16C 3.5253 no . 3_566
H34 H16D 3.2479 no . 3_566
H39A C13 3.4219 no . 3_666
H39A C14a 3.5686 no . 3_666
H39A C28 3.3280 no . 3_666
H39A C30 3.5636 no . 3_666
H39A C64 3.4913 no . 3_667
H39A H13A 2.8122 no . 3_666
H39A H13B 3.0983 no . 3_666
H39A H28A 2.4298 no . 3_666
H39A H28B 3.5173 no . 3_666
H39A H30A 2.7964 no . 3_666
H39A H64A 3.2204 no . 3_667
H39A H64C 3.0586 no . 3_667
H39A H13D 3.5200 no . 3_666
H39A H14D 2.8142 no . 3_666
H39A H15D 3.3730 no . 3_666
H39B C13 3.3479 no . 3_666
H39B C28 3.4543 no . 3_666
H39B H11A 3.3896 no . 1_655
H39B H13A 3.1881 no . 3_666
H39B H13B 2.6102 no . 3_666
H39B H14B 3.4953 no . 1_655
H39B H28A 2.5036 no . 3_666
H39B H13C 3.5621 no . 1_655
H39B H13D 2.9142 no . 3_666
H39B H14D 3.3856 no . 3_666
H39B H15D 3.2590 no . 3_666
H39C H11A 3.5216 no . 1_655
H40A O1 3.0605 no . 1_655
H40A C1 3.4991 no . 1_655
H40A C2 3.4412 no . 1_655
H40A C3 3.1946 no . 1_655
H40A H1B 2.8135 no . 1_655
H40A H59B 2.7979 no . 1_655
H40B O1 3.1987 no . 1_655
H40B C1 3.5982 no . 1_655
H40B C23 3.5361 no . 4_555
H40B H1B 2.6484 no . 1_655
H40B H23A 3.4035 no . 4_555
H40B H23B 2.7632 no . 4_555
H40C C23 3.2830 no . 4_555
H40C H23A 3.1201 no . 4_555
H40C H23B 2.6284 no . 4_555
H40C H23C 3.5681 no . 4_555
H40C H59B 2.9617 no . 1_655
H40C H61A 3.1412 no . 1_655
H40C H64C 3.3324 no . 3_667
H41A O2 3.1152 no . 1_655
H41A C56 2.9783 no . 4_554
H41A H1A 3.1768 no . 1_655
H41A H56A 3.0085 no . 4_554
H41A H56B 2.4660 no . 4_554
H41A H56C 2.9821 no . 4_554
H41B O2 2.6936 no . 1_655
H41B C7 3.2542 no . 1_655
H41B C11 3.4861 no . 1_655
H41B H1A 3.1078 no . 1_655
H41B H11A 2.5141 no . 1_655
H41B H14B 3.2248 no . 1_655
H41B H56C 3.5452 no . 4_554
H41B H13C 3.2399 no . 1_655
H41C C13a 3.5863 no . 1_655
H41C C14 3.1102 no . 1_655
H41C C16 3.3729 no . 1_655
H41C C56 2.8880 no . 4_554
H41C H11A 3.0961 no . 1_655
H41C H14A 2.6766 no . 1_655
H41C H14B 2.6222 no . 1_655
H41C H16A 2.5876 no . 1_655
H41C H16C 3.4664 no . 1_655
H41C H56A 2.7003 no . 4_554
H41C H56B 2.9097 no . 4_554
H41C H56C 2.5694 no . 4_554
H41C H12C 3.5651 no . 1_655
H41C H13C 2.7642 no . 1_655
H41C H16E 3.4194 no . 1_655
H43A C16 3.4802 no . 3_566
H43A C16a 3.5225 no . 3_566
H43A H16B 2.5167 no . 3_566
H43A H31A 3.2634 no . 3_666
H43A H16D 2.9833 no . 3_566
H43A H16F 3.1465 no . 3_566
H43B C31 3.4108 no . 3_666
H43B C32 3.4948 no . 3_666
H43B H30A 3.0820 no . 3_666
H43B H31A 2.8233 no . 3_666
H43B H32A 2.8622 no . 3_666
H44A H8A 3.5319 no . 4_555
H44B H24C 3.3875 no . 4_555
H44B H32C 2.9742 no . 1_556
H44B H45B 3.2359 no . 3_667
H44B H47A 3.3388 no . 3_667
H45A C32 3.0892 no . 1_556
H45A H32A 2.5549 no . 1_556
H45A H32B 3.2868 no . 1_556
H45A H32C 2.9528 no . 1_556
H45A H45B 2.8239 no . 3_667
H45B C32 3.0416 no . 3_666
H45B C45 3.0809 no . 3_667
H45B H31A 3.2619 no . 3_666
H45B H32A 2.6736 no . 3_666
H45B H32C 2.6170 no . 3_666
H45B H44B 3.2359 no . 3_667
H45B H45A 2.8239 no . 3_667
H45B H45B 2.5093 no . 3_667
H46A H15A 3.5291 no . 3_566
H46A H16B 3.4115 no . 3_566
H46A H15C 3.3048 no . 3_566
H46A H16F 3.5000 no . 3_566
H46B C16 3.5591 no . 3_566
H46B C31 3.4060 no . 3_666
H46B H15A 3.5622 no . 3_566
H46B H16A 3.5702 no . 3_566
H46B H16B 2.8053 no . 3_566
H46B H31A 2.5202 no . 3_666
H46B H32C 3.3368 no . 3_666
H46B H16F 2.8680 no . 3_566
H47A H32C 2.8167 no . 3_666
H47A H44B 3.3388 no . 3_667
H47B H63A 2.9505 no . 3_567
H48A H15A 3.4543 no . 3_566
H48A H31A 3.5237 no . 3_666
H48A H14C 3.1371 no . 3_566
H48A H16F 3.4155 no . 3_566
H48B C63 3.2479 no . 3_567
H48B H61A 3.3826 no . 3_567
H48B H62A 3.2193 no . 3_567
H48B H63A 2.4396 no . 3_567
H48B H64B 3.3126 no . 3_567
H48C C14a 3.4377 no . 3_566
H48C C15a 3.3968 no . 3_566
H48C C63 3.1943 no . 3_567
H48C C64 3.2346 no . 3_567
H48C H15A 2.7146 no . 3_566
H48C H63A 2.4016 no . 3_567
H48C H64B 2.9727 no . 3_567
H48C H64C 3.0565 no . 3_567
H48C H14C 2.9020 no . 3_566
H48C H14D 3.4620 no . 3_566
H48C H15C 2.7530 no . 3_566
H48C H16F 3.3281 no . 3_566
H50 H16B 3.2903 no . 3_566
H50 H16D 2.9309 no . 3_566
H55A H12B 2.9446 no . 4_555
H55A H14A 2.9032 no . 4_555
H55A H12C 2.8840 no . 4_555
H55A H14C 2.8390 no . 4_555
H55B H12B 2.8655 no . 4_555
H55B H12C 2.9384 no . 4_555
H55B H14C 3.5359 no . 4_555
H56A C29 3.4832 no . 4_455
H56A C31 3.4119 no . 4_455
H56A C41 3.2932 no . 4_455
H56A H14A 3.4946 no . 4_555
H56A H16A 3.2043 no . 4_555
H56A H29A 3.4360 no . 4_455
H56A H29B 2.7534 no . 4_455
H56A H31A 3.3315 no . 4_455
H56A H31B 2.6905 no . 4_455
H56A H41A 3.0085 no . 4_455
H56A H41C 2.7003 no . 4_455
H56B O4 3.3368 no . 4_455
H56B C41 3.1144 no . 4_455
H56B H8C 2.9194 no . 4_555
H56B H25C 3.4568 no . 4_455
H56B H26 3.5509 no . 4_455
H56B H29B 3.4286 no . 4_455
H56B H41A 2.4660 no . 4_455
H56B H41C 2.9097 no . 4_455
H56C C41 3.1722 no . 4_455
H56C H8C 3.1108 no . 4_555
H56C H12B 3.2840 no . 4_555
H56C H14A 2.8731 no . 4_555
H56C H41A 2.9821 no . 4_455
H56C H41B 3.5452 no . 4_455
H56C H41C 2.5694 no . 4_455
H56C H12C 3.1413 no . 4_555
H56C H14C 3.4537 no . 4_555
H57A O3 2.5034 no . 4_555
H57A C22 3.0631 no . 4_555
H57A H8B 2.9124 no . 4_555
H57A H10 3.0210 no . 4_555
H57A H23B 3.0851 no . 4_555
H57B Br1 3.3763 no . 1_655
H57B O1 3.1804 no . 1_655
H57B O3 3.5186 no . 4_555
H57B C1 3.2721 no . 1_655
H57B C9 3.2510 no . 1_655
H57B C22 3.4712 no . 4_555
H57B H1B 2.4900 no . 1_655
H57B H1C 3.2633 no . 1_655
H57B H9B 3.1330 no . 1_655
H57B H9C 2.9388 no . 1_655
H57B H23B 3.3444 no . 4_555
H57C O3 3.4653 no . 4_555
H57C C10 3.5325 no . 4_555
H57C C12 3.3157 no . 4_555
H57C C12a 3.5016 no . 4_555
H57C C22 3.5736 no . 4_555
H57C H8B 3.4711 no . 4_555
H57C H10 2.7606 no . 4_555
H57C H12A 3.1067 no . 4_555
H57C H12B 2.6235 no . 4_555
H57C H12C 2.8183 no . 4_555
H57C H12D 3.3752 no . 4_555
H58 O4 3.5585 no . 4_455
H58 H8C 3.5568 no . 4_555
H58 H23A 3.3968 no . 4_455
H59A C15a 3.4093 no . 3_566
H59A H15A 3.4559 no . 3_566
H59A H15C 2.7276 no . 3_566
H59A H15D 3.4316 no . 3_566
H59A H16D 3.1269 no . 3_566
H59B Br3 3.3810 no . 1_455
H59B C40 3.3003 no . 1_455
H59B H23A 2.9433 no . 4_455
H59B H40A 2.7979 no . 1_455
H59B H40C 2.9617 no . 1_455
H59B H15C 3.5739 no . 3_566
H60A Br2 3.3888 no . 4_455
H60A O4 3.2356 no . 4_455
H60A C23 3.4465 no . 4_455
H60A C25 3.0730 no . 4_455
H60A H8A 3.5465 no . 4_555
H60A H8C 3.3462 no . 4_555
H60A H23A 2.7009 no . 4_455
H60A H23C 3.3079 no . 4_455
H60A H25A 2.9226 no . 4_455
H60A H25C 2.6731 no . 4_455
H60B C8 3.5692 no . 4_555
H60B H8A 3.1931 no . 4_555
H60B H8C 3.0682 no . 4_555
H61A Br2 2.7524 no . 4_455
H61A C23 3.3115 no . 4_455
H61A H23A 2.9560 no . 4_455
H61A H23B 3.5136 no . 4_455
H61A H23C 2.8895 no . 4_455
H61A H40C 3.1412 no . 1_455
H61A H48B 3.3826 no . 3_567
H61A H63B 3.1393 no . 3_567
H61B C63 3.5818 no . 3_567
H61B H63A 3.0397 no . 3_567
H61B H63B 3.3042 no . 3_567
H61B H64C 3.4867 no . 3_567
H62A Br1 3.1428 no . 4_555
H62A Br2 2.7099 no . 4_455
H62A Br4 3.2365 no . 4_455
H62A H23C 3.2238 no . 4_455
H62A H25A 2.9680 no . 4_455
H62A H25C 3.4833 no . 4_455
H62A H48B 3.2193 no . 3_567
H62B Br1 3.5698 no . 4_555
H62B C32 3.3995 no . 1_556
H62B H32A 3.1382 no . 1_556
H62B H32B 2.8112 no . 1_556
H63A Br2 3.2700 no . 4_455
H63A C47 3.3655 no . 3_567
H63A C48 2.7766 no . 3_567
H63A C63 3.5400 no . 3_567
H63A H47B 2.9505 no . 3_567
H63A H48B 2.4396 no . 3_567
H63A H48C 2.4016 no . 3_567
H63A H61B 3.0397 no . 3_567
H63A H63A 3.3639 no . 3_567
H63A H63B 2.8485 no . 3_567
H63B C63 3.4473 no . 3_567
H63B H61A 3.1393 no . 3_567
H63B H61B 3.3042 no . 3_567
H63B H63A 2.8485 no . 3_567
H63B H63B 3.1654 no . 3_567
H64A O6 3.4310 no . 3_667
H64A C30 3.4099 no . 1_556
H64A C32 3.4057 no . 1_556
H64A H30A 2.8964 no . 1_556
H64A H30B 3.0783 no . 1_556
H64A H32A 2.8576 no . 1_556
H64A H32B 3.1630 no . 1_556
H64A H39A 3.2204 no . 3_667
H64A H14D 3.5012 no . 1_556
H64B Br4 3.4106 no . 4_455
H64B C14a 3.3624 no . 1_556
H64B C48 3.5792 no . 3_567
H64B H13A 2.9926 no . 1_556
H64B H30B 3.5621 no . 1_556
H64B H48B 3.3126 no . 3_567
H64B H48C 2.9727 no . 3_567
H64B H14C 3.3123 no . 1_556
H64B H14D 2.5846 no . 1_556
H64B H15C 3.5479 no . 1_556
H64C Br3 3.5661 no . 3_667
H64C C14a 3.4278 no . 1_556
H64C C15a 3.4654 no . 1_556
H64C H13A 3.3194 no . 1_556
H64C H15A 3.3306 no . 1_556
H64C H39A 3.0586 no . 3_667
H64C H40C 3.3324 no . 3_667
H64C H48C 3.0565 no . 3_567
H64C H61B 3.4867 no . 3_567
H64C H14D 2.7107 no . 1_556
H64C H15C 2.7854 no . 1_556
H12C C55 3.3963 no . 4_454
H12C H41C 3.5651 no . 1_455
H12C H55A 2.8840 no . 4_454
H12C H55B 2.9384 no . 4_454
H12C H56C 3.1413 no . 4_454
H12C H57C 2.8183 no . 4_454
H12D H57C 3.3752 no . 4_454
H13C C41 3.3999 no . 1_455
H13C H39B 3.5621 no . 1_455
H13C H41B 3.2399 no . 1_455
H13C H41C 2.7642 no . 1_455
H13C H13D 2.8632 no . 3_566
H13D C13a 3.2538 no . 3_566
H13D C39 3.5431 no . 3_666
H13D H11A 3.5219 no . 3_566
H13D H11B 3.3582 no . 3_566
H13D H39A 3.5200 no . 3_666
H13D H39B 2.9142 no . 3_666
H13D H13C 2.8632 no . 3_566
H13D H13D 2.7351 no . 3_566
H14C C48 3.4487 no . 3_566
H14C C55 3.5765 no . 4_454
H14C H48A 3.1371 no . 3_566
H14C H48C 2.9020 no . 3_566
H14C H55A 2.8390 no . 4_454
H14C H55B 3.5359 no . 4_454
H14C H56C 3.4537 no . 4_454
H14C H64B 3.3123 no . 1_554
H14D C39 3.3783 no . 3_666
H14D C64 3.0606 no . 1_554
H14D H39A 2.8142 no . 3_666
H14D H39B 3.3856 no . 3_666
H14D H48C 3.4620 no . 3_566
H14D H64A 3.5012 no . 1_554
H14D H64B 2.5846 no . 1_554
H14D H64C 2.7107 no . 1_554
H15C C59 3.5813 no . 3_566
H15C C64 3.5808 no . 1_554
H15C H46A 3.3048 no . 3_566
H15C H48C 2.7530 no . 3_566
H15C H59A 2.7276 no . 3_566
H15C H59B 3.5739 no . 3_566
H15C H64B 3.5479 no . 1_554
H15C H64C 2.7854 no . 1_554
H15D C11 3.3861 no . 3_566
H15D C39 3.2674 no . 3_666
H15D H11A 3.2279 no . 3_566
H15D H11B 2.6780 no . 3_566
H15D H39A 3.3730 no . 3_666
H15D H39B 3.2590 no . 3_666
H15D H59A 3.4316 no . 3_566
H16D C50 3.5311 no . 3_566
H16D H5 3.0481 no . 3_566
H16D H11B 3.1506 no . 3_566
H16D H18 3.1713 no . 3_566
H16D H34 3.2479 no . 3_566
H16D H43A 2.9833 no . 3_566
H16D H50 2.9309 no . 3_566
H16D H59A 3.1269 no . 3_566
H16E H11B 2.7287 no . 3_566
H16E H18 2.9934 no . 3_566
H16E H27A 2.9901 no . 3_566
H16E H41C 3.4194 no . 1_455
H16F H31A 3.5945 no . 1_455
H16F H43A 3.1465 no . 3_566
H16F H46A 3.5000 no . 3_566
H16F H46B 2.8680 no . 3_566
H16F H48A 3.4155 no . 3_566
H16F H48C 3.3281 no . 3_566

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

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